Mercurial > repos > chemteam > mdanalysis_rdf
changeset 4:aabf6858f293 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
| author | chemteam |
|---|---|
| date | Mon, 07 Oct 2019 12:41:24 -0400 |
| parents | fdc0c1615372 |
| children | 62eaf6ecd9eb |
| files | angle.py dihedrals.py distance.py hbonds.py macros.xml pca_cosine.py ramachandran_plots.py rdf.py rdf.xml test-data/Ramachandran_Plot_raw_data_gmx.tabular test-data/test.gro test-data/test.xtc |
| diffstat | 12 files changed, 61762 insertions(+), 41 deletions(-) [+] |
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--- a/angle.py Wed Apr 03 15:41:30 2019 -0400 +++ b/angle.py Mon Oct 07 12:41:24 2019 -0400 @@ -16,8 +16,10 @@ def parse_command_line(argv): parser = argparse.ArgumentParser() - parser.add_argument('--idcd', help='input dcd') - parser.add_argument('--ipdb', help='input pdb') + parser.add_argument('--itraj', help='input traj') + parser.add_argument('--istr', help='input str') + parser.add_argument('--itrajext', help='input traj ext') + parser.add_argument('--istrext', help='input str ext') parser.add_argument('--isegid1', help='segid 1') parser.add_argument('--iresid1', help='resid 1') parser.add_argument('--iname1', help='name 1') @@ -52,7 +54,8 @@ return np.rad2deg(theta) -u = mda.Universe(args.ipdb, args.idcd, topology_format="PDB", format="DCD") +u = mda.Universe(args.istr, args.itraj, + topology_format=args.istrext, format=args.itrajext) data = np.array([(u.trajectory.frame, theta(u)) for ts in u.trajectory]) frame, theta = data.T
--- a/dihedrals.py Wed Apr 03 15:41:30 2019 -0400 +++ b/dihedrals.py Mon Oct 07 12:41:24 2019 -0400 @@ -16,8 +16,10 @@ def parse_command_line(argv): parser = argparse.ArgumentParser() - parser.add_argument('--idcd', help='input dcd') - parser.add_argument('--ipdb', help='input pdb') + parser.add_argument('--itraj', help='input traj') + parser.add_argument('--istr', help='input str') + parser.add_argument('--itrajext', help='input traj ext') + parser.add_argument('--istrext', help='input str ext') parser.add_argument('--isegid1', help='segid 1') parser.add_argument('--iresid1', help='resid 1') parser.add_argument('--iname1', help='name 1') @@ -56,7 +58,8 @@ return np.rad2deg(psi) -u = mda.Universe(args.ipdb, args.idcd, topology_format="PDB", format="DCD") +u = mda.Universe(args.istr, args.itraj, + topology_format=args.istrext, format=args.itrajext) data = np.array([(u.trajectory.frame, psi(u)) for ts in u.trajectory]) frame, psi = data.T PSI = np.concatenate(psi, axis=0)
--- a/distance.py Wed Apr 03 15:41:30 2019 -0400 +++ b/distance.py Mon Oct 07 12:41:24 2019 -0400 @@ -14,8 +14,10 @@ def parse_command_line(argv): parser = argparse.ArgumentParser() - parser.add_argument('--idcd', help='input dcd') - parser.add_argument('--ipdb', help='input pdb') + parser.add_argument('--itraj', help='input traj') + parser.add_argument('--istr', help='input str') + parser.add_argument('--itrajext', help='input traj ext') + parser.add_argument('--istrext', help='input str ext') parser.add_argument('--isegid1', help='segid 1') parser.add_argument('--iresid1', help='resid 1') parser.add_argument('--iname1', help='name 1') @@ -34,7 +36,8 @@ atom2 = "(segid %s and resid %s and name %s)" % \ (args.isegid2, args.iresid2, args.iname2) -u = mda.Universe(args.ipdb, args.idcd, topology_format="PDB", format="DCD") +u = mda.Universe(args.istr, args.itraj, + topology_format=args.istrext, format=args.itrajext) x = u.select_atoms(atom1) y = u.select_atoms(atom2)
--- a/hbonds.py Wed Apr 03 15:41:30 2019 -0400 +++ b/hbonds.py Mon Oct 07 12:41:24 2019 -0400 @@ -4,6 +4,7 @@ import csv import sys +import MDAnalysis as mda import MDAnalysis.analysis.hbonds import pandas as pd @@ -11,8 +12,10 @@ def parse_command_line(argv): parser = argparse.ArgumentParser() - parser.add_argument('--idcd', help='input dcd') - parser.add_argument('--ipdb', help='input pdb') + parser.add_argument('--itraj', help='input traj') + parser.add_argument('--istr', help='input str') + parser.add_argument('--itrajext', help='input traj ext') + parser.add_argument('--istrext', help='input str ext') parser.add_argument('--isegid1', help='segid 1') parser.add_argument('--isegid2', help='segid 2') parser.add_argument('--idistance', help='cutoff distance') @@ -31,8 +34,8 @@ distance = float(args.idistance) angle = float(args.iangle) -u = MDAnalysis.Universe( - args.ipdb, args.idcd, topology_format="PDB", format="DCD") +u = mda.Universe(args.istr, args.itraj, + topology_format=args.istrext, format=args.itrajext) h = MDAnalysis.analysis.hbonds.HydrogenBondAnalysis( u, selection1, selection2, distance=distance, angle=angle)
--- a/macros.xml Wed Apr 03 15:41:30 2019 -0400 +++ b/macros.xml Mon Oct 07 12:41:24 2019 -0400 @@ -1,14 +1,14 @@ <macros> - <token name="@VERSION@">0.19</token> + <token name="@VERSION@">0.20</token> <xml name="requirements"> <requirements> - <requirement type="package" version="0.19.2">mdanalysis</requirement> + <requirement type="package" version="0.20.1">mdanalysis</requirement> <yield/> </requirements> </xml> <xml name="analysis_inputs"> - <param format="dcd" name="dcdin" type="data" label="dcd trajectory input"/> - <param format="pdb" name="pdbin" type="data" label="pdb input"/> + <param format="dcd,xtc" name="trajin" type="data" label="DCD/XTC trajectory input"/> + <param format="pdb,gro" name="strin" type="data" label="PDB/GRO input"/> <yield/> </xml> <xml name="sanitizer"> @@ -24,8 +24,13 @@ <yield/> </xml> <xml name="tests_inputs"> - <param name="dcdin" value="test.dcd" /> - <param name="pdbin" value="test.pdb" /> + <param name="trajin" value="test.dcd" ftype="dcd"/> + <param name="strin" value="test.pdb" ftype="pdb"/> + <yield/> + </xml> + <xml name="tests_inputs_gmx"> + <param name="trajin" value="test.xtc" ftype="xtc"/> + <param name="strin" value="test.gro" ftype="gro"/> <yield/> </xml> <xml name="citations">
--- a/pca_cosine.py Wed Apr 03 15:41:30 2019 -0400 +++ b/pca_cosine.py Mon Oct 07 12:41:24 2019 -0400 @@ -12,8 +12,10 @@ def parse_command_line(argv): parser = argparse.ArgumentParser() - parser.add_argument('--idcd', help='input dcd') - parser.add_argument('--ipdb', help='input pdb') + parser.add_argument('--itraj', help='input traj') + parser.add_argument('--istr', help='input str') + parser.add_argument('--itrajext', help='input traj ext') + parser.add_argument('--istrext', help='input str ext') parser.add_argument('--icomponents', help='number of principle components') parser.add_argument('--iindex', help='index of the PC') parser.add_argument('--output', help='output') @@ -23,7 +25,8 @@ args = parse_command_line(sys.argv) -u = mda.Universe(args.ipdb, args.idcd, topology_format="PDB", format="DCD") +u = mda.Universe(args.istr, args.itraj, + topology_format=args.istrext, format=args.itrajext) components = int(args.icomponents) pca_index = int(args.iindex)
--- a/ramachandran_plots.py Wed Apr 03 15:41:30 2019 -0400 +++ b/ramachandran_plots.py Mon Oct 07 12:41:24 2019 -0400 @@ -19,8 +19,10 @@ def parse_command_line(argv): parser = argparse.ArgumentParser() - parser.add_argument('--idcd', help='input dcd') - parser.add_argument('--ipdb', help='input pdb') + parser.add_argument('--itraj', help='input traj') + parser.add_argument('--istr', help='input str') + parser.add_argument('--itrajext', help='input traj ext') + parser.add_argument('--istrext', help='input str ext') parser.add_argument('--isegid1', help='segid 1') parser.add_argument('--iresid1', help='resid 1') parser.add_argument('--iname1', help='name 1') @@ -94,13 +96,16 @@ return np.rad2deg(dihe) -u = mda.Universe(args.ipdb, args.idcd, topology_format="PDB", format="DCD") +u = mda.Universe(args.istr, args.itraj, + topology_format=args.istrext, format=args.itrajext) phi_trajdata = np.array( [(u.trajectory.frame, calc_torsion(dihe_phi)) for ts in u.trajectory]) psi_trajdata = np.array( [(u.trajectory.frame, calc_torsion(dihe_psi)) for ts in u.trajectory]) +print(phi_trajdata, psi_trajdata) + phi_frame, phi_series = phi_trajdata.T psi_frame, psi_series = psi_trajdata.T
--- a/rdf.py Wed Apr 03 15:41:30 2019 -0400 +++ b/rdf.py Mon Oct 07 12:41:24 2019 -0400 @@ -16,8 +16,10 @@ def parse_command_line(argv): parser = argparse.ArgumentParser() - parser.add_argument('--idcd', help='input dcd') - parser.add_argument('--ipdb', help='input pdb') + parser.add_argument('--itraj', help='input traj') + parser.add_argument('--istr', help='input str') + parser.add_argument('--itrajext', help='input traj ext') + parser.add_argument('--istrext', help='input str ext') parser.add_argument('--isegid1', help='segid 1') parser.add_argument('--iresid1', help='resid 1') parser.add_argument('--iname1', help='name 1') @@ -42,7 +44,8 @@ start = float(args.istart) end = float(args.iend) -u = mda.Universe(args.ipdb, args.idcd, topology_format="PDB", format="DCD") +u = mda.Universe(args.istr, args.itraj, + topology_format=args.istrext, format=args.itrajext) x = u.select_atoms(atom1) y = u.select_atoms(atom2)
--- a/rdf.xml Wed Apr 03 15:41:30 2019 -0400 +++ b/rdf.xml Mon Oct 07 12:41:24 2019 -0400 @@ -1,5 +1,5 @@ <tool id="mdanalysis_rdf" name="RDF Analysis" version="@VERSION@"> - <description>Radial Distribution Function between two atoms</description> + <description>- Radial Distribution Function between two atoms</description> <macros> <import>macros.xml</import> </macros> @@ -7,8 +7,10 @@ <command detect_errors="exit_code"> <![CDATA[ python '$__tool_directory__/rdf.py' - --idcd '$dcdin' - --ipdb '$pdbin' + --itraj '$trajin' + --istr '$strin' + --itrajext '$trajin.ext' + --istrext '$strin.ext' --isegid1 '$segid1' --iresid1 '$resid1' --iname1 '$name1' @@ -24,15 +26,17 @@ ]]></command> <inputs> <expand macro="analysis_inputs"/> - <param name="segid1" type="text" value="PRO" label="Segid of atom 1"/> - <param name="resid1" type="text" value="212" label="Resid of atom 1"/> + <param name="segid1" type="text" value="PRO" label="Segment ID of atom 1"/> + <param name="resid1" type="text" value="212" label="Residue ID of atom 1"/> <param name="name1" type="text" value="OE2" label="Atom name of atom 1"/> - <param name="segid2" type="text" value="HET" label="Segid of atom 2"/> - <param name="resid2" type="text" value="3" label="Resid of atom 2"/> + <param name="segid2" type="text" value="HET" label="Segment ID of atom 2"/> + <param name="resid2" type="text" value="3" label="Residue ID of atom 2"/> <param name="name2" type="text" value="C1" label="Atom name of atom 2"/> <param name="nbins" type="text" value="100" label="Number of bins in the histogram"/> - <param name="start" type="text" value="0.0" label="Starting Point"/> - <param name="end" type="text" value="5.0" label="End Point"/> + <param name="start" type="text" min="0.0" value="0.0" label="Starting point (angstroms)" + help="Minimum value of r to calculate RDF for"/> + <param name="end" type="text" value="15.0" label="End point (angstroms)" + help="Maximum value of r to calculate RDF for"/> </inputs> <outputs> <data format="tabular" name="output" label="RDF raw data"/> @@ -58,13 +62,32 @@ </assert_contents> </output> </test> + <test> + <expand macro="tests_inputs_gmx"/> + <param name="segid1" value="SYSTEM"/> + <param name="resid1" value="212"/> + <param name="name1" value="OE2"/> + <param name="segid2" value="SYSTEM"/> + <param name="resid2" value="3"/> + <param name="name2" value="C1"/> + <param name="nbins" value="100"/> + <param name="start" value="0.0"/> + <param name="end" value="5.0"/> + <output name="output"> + <assert_contents> + <has_n_columns n="2" /> + <not_has_text text="nan" /> + <has_line_matching expression="3.275\s+6336.*" /> + </assert_contents> + </output> + </test> </tests> <help><![CDATA[ .. class:: infomark **What it does** -The Radial Distribution Function (RDF) , g(r), also called pair distribution function or pair correlation function function can be used to find how density varies as a function of distance from a reference atom. +The Radial Distribution Function (RDF), g(r), also called pair distribution function or pair correlation function, can be used to find how density varies as a function of distance from a reference atom. _____ @@ -73,10 +96,13 @@ **Input** - - Trajectory file (DCD). + - Trajectory file (DCD). - PDB file. - - Segids, resids and names of two atoms to calculate distances. - + - Segment IDs, residue IDs and names of two atoms to calculate RDF values. + +Note that a MDAnalysis 'segment' is a larger organizational unit, for example one protein or all the solvent molecules or simply the whole system. + +Other parameters can also be specified: the number of bins in the RDF histogram, and the start and end points for the calculation (i.e. the values of r between which RDF will be calculated). _____
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/Ramachandran_Plot_raw_data_gmx.tabular Mon Oct 07 12:41:24 2019 -0400 @@ -0,0 +1,15 @@ +0 -144.6049403672638 97.68547741778757 +1 -141.28378752267525 97.77436430526272 +2 -140.5507581701893 96.64897577753301 +3 -139.80360840706982 96.77167935748881 +4 -134.73236008867292 95.35031471736332 +5 -133.2788812847167 97.90764978970712 +6 -132.85758534848696 97.74270020478778 +7 -132.92861986639113 98.03936669749623 +8 -132.36160579612704 97.75307833579126 +9 -133.24942867028537 98.47767719548273 +10 -129.07281864740457 93.50325320406353 +11 -138.52555276641212 98.65922847590556 +12 -134.17197735904452 86.3334209333448 +13 -135.7743412592041 89.34890663035344 +14 -151.15173106037906 101.47282449338631
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/test.gro Mon Oct 07 12:41:24 2019 -0400 @@ -0,0 +1,61652 @@ +Glycine aRginine prOline Methionine Alanine Cystine Serine +61649 + 2SER N 1 2.371 0.440 0.529 + 2SER HT1 2 2.277 0.401 0.505 + 2SER HT2 3 2.399 0.406 0.623 + 2SER HT3 4 2.441 0.402 0.461 + 2SER CA 5 2.369 0.591 0.523 + 2SER HA 6 2.305 0.626 0.603 + 2SER CB 7 2.513 0.648 0.547 + 2SER HB1 8 2.550 0.611 0.645 + 2SER HB2 9 2.511 0.759 0.552 + 2SER OG 10 2.603 0.606 0.444 + 2SER HG1 11 2.693 0.638 0.465 + 2SER C 12 2.309 0.645 0.394 + 2SER O 13 2.229 0.574 0.331 + 3ALA N 14 2.342 0.767 0.352 + 3ALA HN 15 2.411 0.824 0.396 + 3ALA CA 16 2.294 0.828 0.229 + 3ALA HA 17 2.242 0.755 0.168 + 3ALA CB 18 2.201 0.948 0.258 + 3ALA HB1 19 2.251 1.022 0.324 + 3ALA HB2 20 2.109 0.913 0.308 + 3ALA HB3 21 2.172 0.998 0.164 + 3ALA C 22 2.415 0.875 0.151 + 3ALA O 23 2.517 0.908 0.207 + 4CYS N 24 2.401 0.875 0.017 + 4CYS HN 25 2.314 0.848 -0.026 + 4CYS CA 26 2.503 0.915 -0.077 + 4CYS HA 27 2.577 0.976 -0.027 + 4CYS CB 28 2.570 0.795 -0.148 + 4CYS HB1 29 2.626 0.829 -0.238 + 4CYS HB2 30 2.491 0.726 -0.185 + 4CYS SG 31 2.689 0.708 -0.041 + 4CYS C 32 2.434 1.003 -0.177 + 4CYS O 33 2.310 1.011 -0.185 + 5THR N 34 2.513 1.082 -0.251 + 5THR HN 35 2.612 1.073 -0.243 + 5THR CA 36 2.463 1.189 -0.334 + 5THR HA 37 2.359 1.168 -0.361 + 5THR CB 38 2.471 1.327 -0.267 + 5THR HB 39 2.436 1.406 -0.337 + 5THR OG1 40 2.605 1.358 -0.227 + 5THR HG1 41 2.654 1.352 -0.310 + 5THR CG2 42 2.379 1.330 -0.145 + 5THR HG21 43 2.413 1.259 -0.066 + 5THR HG22 44 2.276 1.300 -0.175 + 5THR HG23 45 2.375 1.431 -0.100 + 5THR C 46 2.539 1.190 -0.465 + 5THR O 47 2.581 1.296 -0.511 + 6LEU N 48 2.559 1.072 -0.527 + 6LEU HN 49 2.522 0.985 -0.489 + 6LEU CA 50 2.613 1.064 -0.662 + 6LEU HA 51 2.693 1.135 -0.673 + 6LEU CB 52 2.664 0.921 -0.694 + 6LEU HB1 53 2.704 0.919 -0.798 + 6LEU HB2 54 2.578 0.850 -0.687 + 6LEU CG 55 2.774 0.867 -0.600 + 6LEU HG 56 2.733 0.865 -0.496 + 6LEU CD1 57 2.810 0.722 -0.638 + 6LEU HD11 58 2.849 0.716 -0.741 + 6LEU HD12 59 2.718 0.658 -0.631 + 6LEU HD13 60 2.885 0.680 -0.568 + 6LEU CD2 61 2.900 0.954 -0.602 + 6LEU HD21 62 2.877 1.056 -0.564 + 6LEU HD22 63 2.939 0.964 -0.705 + 6LEU HD23 64 2.979 0.910 -0.538 + 6LEU C 65 2.505 1.102 -0.763 + 6LEU O 66 2.529 1.158 -0.868 + 7GLN N 67 2.378 1.075 -0.725 + 7GLN HN 68 2.357 1.024 -0.641 + 7GLN CA 69 2.262 1.113 -0.801 + 7GLN HA 70 2.291 1.166 -0.890 + 7GLN CB 71 2.178 0.990 -0.840 + 7GLN HB1 72 2.098 1.021 -0.910 + 7GLN HB2 73 2.128 0.948 -0.749 + 7GLN CG 74 2.265 0.878 -0.901 + 7GLN HG1 75 2.333 0.834 -0.825 + 7GLN HG2 76 2.327 0.921 -0.984 + 7GLN CD 77 2.181 0.767 -0.962 + 7GLN OE1 78 2.190 0.744 -1.082 + 7GLN NE2 79 2.097 0.701 -0.879 + 7GLN HE21 80 2.085 0.731 -0.785 + 7GLN HE22 81 2.035 0.634 -0.921 + 7GLN C 82 2.183 1.207 -0.712 + 7GLN O 83 2.176 1.194 -0.590 + 8SER N 84 2.125 1.313 -0.770 + 8SER HN 85 2.120 1.326 -0.868 + 8SER CA 86 2.049 1.408 -0.692 + 8SER HA 87 2.102 1.426 -0.599 + 8SER CB 88 2.035 1.544 -0.763 + 8SER HB1 89 2.137 1.588 -0.771 + 8SER HB2 90 1.971 1.615 -0.705 + 8SER OG 91 1.987 1.530 -0.897 + 8SER HG1 92 1.897 1.493 -0.894 + 8SER C 93 1.913 1.356 -0.653 + 8SER O 94 1.836 1.312 -0.739 + 9GLU N 95 1.878 1.361 -0.524 + 9GLU HN 96 1.939 1.399 -0.454 + 9GLU CA 97 1.747 1.325 -0.477 + 9GLU HA 98 1.703 1.252 -0.544 + 9GLU CB 99 1.749 1.263 -0.335 + 9GLU HB1 100 1.803 1.331 -0.266 + 9GLU HB2 101 1.808 1.168 -0.340 + 9GLU CG 102 1.609 1.230 -0.275 + 9GLU HG1 103 1.547 1.322 -0.264 + 9GLU HG2 104 1.621 1.188 -0.173 + 9GLU CD 105 1.533 1.126 -0.358 + 9GLU OE1 106 1.593 1.059 -0.442 + 9GLU OE2 107 1.408 1.106 -0.335 + 9GLU C 108 1.660 1.448 -0.481 + 9GLU O 109 1.694 1.553 -0.426 + 10THR N 110 1.548 1.441 -0.555 + 10THR HN 111 1.522 1.354 -0.598 + 10THR CA 112 1.455 1.551 -0.566 + 10THR HA 113 1.464 1.616 -0.480 + 10THR CB 114 1.471 1.632 -0.695 + 10THR HB 115 1.462 1.563 -0.783 + 10THR OG1 116 1.599 1.693 -0.700 + 10THR HG1 117 1.658 1.624 -0.668 + 10THR CG2 118 1.365 1.743 -0.706 + 10THR HG21 119 1.362 1.802 -0.612 + 10THR HG22 120 1.264 1.700 -0.724 + 10THR HG23 121 1.390 1.810 -0.791 + 10THR C 122 1.318 1.492 -0.564 + 10THR O 123 1.284 1.410 -0.649 + 11HSD N 124 1.235 1.532 -0.467 + 11HSD HN 125 1.265 1.597 -0.398 + 11HSD CA 126 1.102 1.477 -0.448 + 11HSD HA 127 1.105 1.370 -0.468 + 11HSD CB 128 1.060 1.495 -0.301 + 11HSD HB1 129 0.963 1.444 -0.281 + 11HSD HB2 130 1.048 1.603 -0.278 + 11HSD ND1 131 1.223 1.513 -0.106 + 11HSD HD1 132 1.214 1.612 -0.090 + 11HSD CG 133 1.161 1.439 -0.204 + 11HSD CE1 134 1.298 1.427 -0.033 + 11HSD HE1 135 1.356 1.455 0.054 + 11HSD NE2 136 1.288 1.304 -0.078 + 11HSD CD2 137 1.201 1.310 -0.185 + 11HSD HD2 138 1.174 1.221 -0.240 + 11HSD C 139 1.001 1.546 -0.538 + 11HSD O 140 0.996 1.671 -0.535 + 12PRO N 141 0.919 1.481 -0.620 + 12PRO CD 142 0.939 1.342 -0.663 + 12PRO HD1 143 0.901 1.273 -0.584 + 12PRO HD2 144 1.046 1.320 -0.682 + 12PRO CA 145 0.811 1.545 -0.693 + 12PRO HA 146 0.859 1.616 -0.758 + 12PRO CB 147 0.745 1.432 -0.774 + 12PRO HB1 148 0.706 1.467 -0.871 + 12PRO HB2 149 0.661 1.386 -0.716 + 12PRO CG 150 0.856 1.327 -0.790 + 12PRO HG1 151 0.816 1.224 -0.803 + 12PRO HG2 152 0.918 1.353 -0.879 + 12PRO C 153 0.712 1.619 -0.603 + 12PRO O 154 0.660 1.554 -0.513 + 13PRO N 155 0.682 1.749 -0.618 + 13PRO CD 156 0.727 1.833 -0.729 + 13PRO HD1 157 0.722 1.780 -0.826 + 13PRO HD2 158 0.832 1.864 -0.707 + 13PRO CA 159 0.582 1.817 -0.537 + 13PRO HA 160 0.605 1.803 -0.432 + 13PRO CB 161 0.594 1.964 -0.580 + 13PRO HB1 162 0.677 2.011 -0.523 + 13PRO HB2 163 0.501 2.021 -0.563 + 13PRO CG 164 0.633 1.953 -0.728 + 13PRO HG1 165 0.543 1.930 -0.787 + 13PRO HG2 166 0.680 2.046 -0.767 + 13PRO C 167 0.444 1.761 -0.560 + 13PRO O 168 0.410 1.724 -0.673 + 14LEU N 169 0.362 1.755 -0.454 + 14LEU HN 170 0.393 1.785 -0.364 + 14LEU CA 171 0.225 1.713 -0.465 + 14LEU HA 172 0.188 1.735 -0.565 + 14LEU CB 173 0.210 1.562 -0.435 + 14LEU HB1 174 0.246 1.542 -0.331 + 14LEU HB2 175 0.278 1.506 -0.504 + 14LEU CG 176 0.068 1.504 -0.450 + 14LEU HG 177 -0.002 1.560 -0.384 + 14LEU CD1 178 0.017 1.514 -0.595 + 14LEU HD11 179 0.087 1.464 -0.665 + 14LEU HD12 180 0.006 1.620 -0.626 + 14LEU HD13 181 -0.082 1.465 -0.604 + 14LEU CD2 182 0.066 1.357 -0.405 + 14LEU HD21 183 0.103 1.348 -0.301 + 14LEU HD22 184 0.131 1.295 -0.472 + 14LEU HD23 185 -0.037 1.317 -0.410 + 14LEU C 186 0.144 1.796 -0.369 + 14LEU O 187 0.174 1.806 -0.250 + 15THR N 188 0.039 1.863 -0.419 + 15THR HN 189 0.015 1.860 -0.516 + 15THR CA 190 -0.046 1.946 -0.335 + 15THR HA 191 0.007 1.970 -0.244 + 15THR CB 192 -0.086 2.080 -0.395 + 15THR HB 193 -0.146 2.137 -0.320 + 15THR OG1 194 -0.162 2.070 -0.515 + 15THR HG1 195 -0.194 2.160 -0.529 + 15THR CG2 196 0.041 2.160 -0.426 + 15THR HG21 197 0.103 2.109 -0.502 + 15THR HG22 198 0.101 2.174 -0.334 + 15THR HG23 199 0.015 2.261 -0.465 + 15THR C 200 -0.169 1.869 -0.292 + 15THR O 201 -0.210 1.770 -0.352 + 16TRP N 202 -0.229 1.913 -0.181 + 16TRP HN 203 -0.196 1.993 -0.132 + 16TRP CA 204 -0.343 1.846 -0.123 + 16TRP HA 205 -0.409 1.815 -0.203 + 16TRP CB 206 -0.303 1.720 -0.040 + 16TRP HB1 207 -0.257 1.648 -0.110 + 16TRP HB2 208 -0.394 1.672 -0.001 + 16TRP CG 209 -0.207 1.742 0.074 + 16TRP CD1 210 -0.070 1.755 0.066 + 16TRP HD1 211 -0.014 1.753 -0.027 + 16TRP NE1 212 -0.019 1.769 0.192 + 16TRP HE1 213 0.076 1.775 0.218 + 16TRP CE2 214 -0.119 1.763 0.284 + 16TRP CD2 215 -0.240 1.745 0.214 + 16TRP CE3 216 -0.360 1.734 0.284 + 16TRP HE3 217 -0.454 1.719 0.233 + 16TRP CZ3 218 -0.357 1.742 0.424 + 16TRP HZ3 219 -0.449 1.732 0.479 + 16TRP CZ2 220 -0.116 1.770 0.423 + 16TRP HZ2 221 -0.022 1.783 0.475 + 16TRP CH2 222 -0.236 1.758 0.492 + 16TRP HH2 223 -0.235 1.758 0.600 + 16TRP C 224 -0.418 1.950 -0.044 + 16TRP O 225 -0.373 2.065 -0.031 + 17GLN N 226 -0.537 1.917 0.006 + 17GLN HN 227 -0.573 1.824 -0.010 + 17GLN CA 228 -0.626 2.010 0.072 + 17GLN HA 229 -0.583 2.109 0.073 + 17GLN CB 230 -0.764 2.012 0.003 + 17GLN HB1 231 -0.837 2.069 0.065 + 17GLN HB2 232 -0.800 1.908 -0.003 + 17GLN CG 233 -0.764 2.073 -0.139 + 17GLN HG1 234 -0.863 2.058 -0.185 + 17GLN HG2 235 -0.689 2.021 -0.202 + 17GLN CD 236 -0.738 2.223 -0.135 + 17GLN OE1 237 -0.808 2.295 -0.063 + 17GLN NE2 238 -0.642 2.274 -0.215 + 17GLN HE21 239 -0.634 2.374 -0.218 + 17GLN HE22 240 -0.592 2.214 -0.277 + 17GLN C 241 -0.647 1.969 0.217 + 17GLN O 242 -0.672 1.854 0.247 + 18LYS N 243 -0.643 2.068 0.308 + 18LYS HN 244 -0.622 2.162 0.282 + 18LYS CA 245 -0.681 2.044 0.446 + 18LYS HA 246 -0.704 1.939 0.461 + 18LYS CB 247 -0.572 2.082 0.548 + 18LYS HB1 248 -0.557 2.193 0.548 + 18LYS HB2 249 -0.477 2.036 0.513 + 18LYS CG 250 -0.602 2.029 0.689 + 18LYS HG1 251 -0.599 1.918 0.685 + 18LYS HG2 252 -0.706 2.058 0.719 + 18LYS CD 253 -0.505 2.082 0.795 + 18LYS HD1 254 -0.524 2.191 0.804 + 18LYS HD2 255 -0.400 2.071 0.761 + 18LYS CE 256 -0.523 2.022 0.936 + 18LYS HE1 257 -0.629 2.030 0.967 + 18LYS HE2 258 -0.460 2.078 1.007 + 18LYS NZ 259 -0.484 1.879 0.943 + 18LYS HZ1 260 -0.382 1.870 0.916 + 18LYS HZ2 261 -0.543 1.823 0.879 + 18LYS HZ3 262 -0.494 1.842 1.040 + 18LYS C 263 -0.807 2.123 0.471 + 18LYS O 264 -0.810 2.247 0.457 + 19CYS N 265 -0.916 2.053 0.503 + 19CYS HN 266 -0.908 1.953 0.517 + 19CYS CA 267 -1.048 2.108 0.522 + 19CYS HA 268 -1.051 2.208 0.481 + 19CYS CB 269 -1.156 2.025 0.449 + 19CYS HB1 270 -1.257 2.069 0.465 + 19CYS HB2 271 -1.158 1.922 0.492 + 19CYS SG 272 -1.125 2.012 0.271 + 19CYS C 273 -1.080 2.122 0.669 + 19CYS O 274 -1.012 2.070 0.757 + 20SER N 275 -1.184 2.200 0.700 + 20SER HN 276 -1.239 2.242 0.628 + 20SER CA 277 -1.219 2.236 0.835 + 20SER HA 278 -1.175 2.165 0.905 + 20SER CB 279 -1.174 2.380 0.870 + 20SER HB1 280 -1.064 2.388 0.858 + 20SER HB2 281 -1.197 2.404 0.976 + 20SER OG 282 -1.238 2.478 0.788 + 20SER HG1 283 -1.200 2.474 0.699 + 20SER C 284 -1.368 2.228 0.854 + 20SER O 285 -1.447 2.229 0.760 + 21SER N 286 -1.412 2.226 0.981 + 21SER HN 287 -1.350 2.226 1.059 + 21SER CA 288 -1.552 2.220 1.019 + 21SER HA 289 -1.601 2.146 0.956 + 21SER CB 290 -1.566 2.177 1.167 + 21SER HB1 291 -1.521 2.076 1.178 + 21SER HB2 292 -1.673 2.169 1.196 + 21SER OG 293 -1.495 2.268 1.252 + 21SER HG1 294 -1.550 2.347 1.260 + 21SER C 295 -1.625 2.352 1.000 + 21SER O 296 -1.746 2.360 1.013 + 22GLY N 297 -1.549 2.461 0.971 + 22GLY HN 298 -1.450 2.451 0.966 + 22GLY CA 299 -1.604 2.591 0.933 + 22GLY HA1 300 -1.523 2.663 0.936 + 22GLY HA2 301 -1.686 2.617 0.999 + 22GLY C 302 -1.657 2.591 0.792 + 22GLY O 303 -1.741 2.674 0.755 + 23GLY N 304 -1.610 2.497 0.709 + 23GLY HN 305 -1.542 2.431 0.744 + 23GLY CA 306 -1.661 2.475 0.575 + 23GLY HA1 307 -1.756 2.525 0.561 + 23GLY HA2 308 -1.668 2.368 0.561 + 23GLY C 309 -1.567 2.526 0.470 + 23GLY O 310 -1.609 2.554 0.358 + 24THR N 311 -1.439 2.539 0.503 + 24THR HN 312 -1.408 2.519 0.596 + 24THR CA 313 -1.336 2.591 0.415 + 24THR HA 314 -1.376 2.602 0.315 + 24THR CB 315 -1.277 2.725 0.458 + 24THR HB 316 -1.189 2.753 0.396 + 24THR OG1 317 -1.238 2.724 0.595 + 24THR HG1 318 -1.215 2.816 0.618 + 24THR CG2 319 -1.386 2.832 0.441 + 24THR HG21 320 -1.471 2.813 0.510 + 24THR HG22 321 -1.424 2.830 0.337 + 24THR HG23 322 -1.345 2.933 0.461 + 24THR C 323 -1.224 2.490 0.406 + 24THR O 324 -1.196 2.416 0.499 + 25CYS N 325 -1.157 2.486 0.288 + 25CYS HN 326 -1.183 2.544 0.212 + 25CYS CA 327 -1.039 2.406 0.269 + 25CYS HA 328 -1.008 2.363 0.362 + 25CYS CB 329 -1.057 2.294 0.163 + 25CYS HB1 330 -0.964 2.233 0.157 + 25CYS HB2 331 -1.072 2.342 0.064 + 25CYS SG 332 -1.200 2.185 0.194 + 25CYS C 333 -0.928 2.498 0.227 + 25CYS O 334 -0.952 2.611 0.179 + 26THR N 335 -0.804 2.457 0.250 + 26THR HN 336 -0.789 2.365 0.288 + 26THR CA 337 -0.684 2.536 0.227 + 26THR HA 338 -0.705 2.612 0.154 + 26THR CB 339 -0.625 2.599 0.354 + 26THR HB 340 -0.522 2.639 0.334 + 26THR OG1 341 -0.621 2.507 0.463 + 26THR HG1 342 -0.702 2.456 0.454 + 26THR CG2 343 -0.715 2.715 0.397 + 26THR HG21 344 -0.816 2.679 0.426 + 26THR HG22 345 -0.728 2.788 0.314 + 26THR HG23 346 -0.670 2.768 0.484 + 26THR C 347 -0.579 2.444 0.168 + 26THR O 348 -0.559 2.334 0.215 + 27GLN N 349 -0.511 2.490 0.059 + 27GLN HN 350 -0.537 2.576 0.015 + 27GLN CA 351 -0.401 2.414 0.002 + 27GLN HA 352 -0.441 2.315 -0.018 + 27GLN CB 353 -0.355 2.470 -0.136 + 27GLN HB1 354 -0.321 2.574 -0.122 + 27GLN HB2 355 -0.445 2.473 -0.202 + 27GLN CG 356 -0.243 2.386 -0.204 + 27GLN HG1 357 -0.276 2.280 -0.209 + 27GLN HG2 358 -0.149 2.390 -0.146 + 27GLN CD 359 -0.212 2.431 -0.347 + 27GLN OE1 360 -0.234 2.360 -0.445 + 27GLN NE2 361 -0.156 2.553 -0.360 + 27GLN HE21 362 -0.128 2.582 -0.451 + 27GLN HE22 363 -0.123 2.601 -0.279 + 27GLN C 364 -0.283 2.392 0.096 + 27GLN O 365 -0.239 2.480 0.170 + 28GLN N 366 -0.229 2.270 0.093 + 28GLN HN 367 -0.271 2.199 0.035 + 28GLN CA 368 -0.111 2.228 0.162 + 28GLN HA 369 -0.066 2.310 0.217 + 28GLN CB 370 -0.140 2.106 0.252 + 28GLN HB1 371 -0.049 2.081 0.312 + 28GLN HB2 372 -0.163 2.018 0.188 + 28GLN CG 373 -0.261 2.123 0.348 + 28GLN HG1 374 -0.270 2.030 0.408 + 28GLN HG2 375 -0.354 2.134 0.289 + 28GLN CD 376 -0.245 2.240 0.445 + 28GLN OE1 377 -0.160 2.240 0.533 + 28GLN NE2 378 -0.333 2.343 0.434 + 28GLN HE21 379 -0.397 2.346 0.357 + 28GLN HE22 380 -0.324 2.418 0.498 + 28GLN C 381 -0.017 2.185 0.051 + 28GLN O 382 -0.061 2.140 -0.055 + 29THR N 383 0.115 2.199 0.070 + 29THR HN 384 0.152 2.230 0.157 + 29THR CA 385 0.212 2.159 -0.032 + 29THR HA 386 0.163 2.109 -0.114 + 29THR CB 387 0.293 2.276 -0.087 + 29THR HB 388 0.352 2.325 -0.007 + 29THR OG1 389 0.206 2.374 -0.144 + 29THR HG1 390 0.141 2.392 -0.075 + 29THR CG2 391 0.387 2.227 -0.199 + 29THR HG21 392 0.331 2.174 -0.278 + 29THR HG22 393 0.464 2.158 -0.159 + 29THR HG23 394 0.440 2.313 -0.245 + 29THR C 395 0.307 2.060 0.031 + 29THR O 396 0.377 2.093 0.126 + 30GLY N 397 0.308 1.936 -0.022 + 30GLY HN 398 0.253 1.913 -0.102 + 30GLY CA 399 0.398 1.830 0.020 + 30GLY HA1 400 0.337 1.747 0.053 + 30GLY HA2 401 0.468 1.864 0.094 + 30GLY C 402 0.476 1.783 -0.099 + 30GLY O 403 0.488 1.852 -0.201 + 31SER N 404 0.530 1.662 -0.092 + 31SER HN 405 0.521 1.604 -0.011 + 31SER CA 406 0.607 1.603 -0.200 + 31SER HA 407 0.555 1.621 -0.293 + 31SER CB 408 0.753 1.657 -0.211 + 31SER HB1 409 0.748 1.765 -0.233 + 31SER HB2 410 0.805 1.607 -0.295 + 31SER OG 411 0.826 1.639 -0.089 + 31SER HG1 412 0.916 1.671 -0.101 + 31SER C 413 0.603 1.454 -0.178 + 31SER O 414 0.555 1.409 -0.075 + 32VAL N 415 0.646 1.373 -0.277 + 32VAL HN 416 0.681 1.410 -0.362 + 32VAL CA 417 0.645 1.228 -0.266 + 32VAL HA 418 0.610 1.200 -0.168 + 32VAL CB 419 0.554 1.157 -0.367 + 32VAL HB 420 0.564 1.047 -0.354 + 32VAL CG1 421 0.407 1.194 -0.337 + 32VAL HG11 422 0.390 1.303 -0.350 + 32VAL HG12 423 0.382 1.166 -0.232 + 32VAL HG13 424 0.339 1.139 -0.405 + 32VAL CG2 425 0.591 1.192 -0.513 + 32VAL HG21 426 0.695 1.163 -0.536 + 32VAL HG22 427 0.580 1.301 -0.530 + 32VAL HG23 428 0.524 1.139 -0.583 + 32VAL C 429 0.786 1.172 -0.275 + 32VAL O 430 0.870 1.224 -0.348 + 33VAL N 431 0.814 1.066 -0.198 + 33VAL HN 432 0.745 1.028 -0.136 + 33VAL CA 433 0.944 1.003 -0.193 + 33VAL HA 434 1.005 1.041 -0.274 + 33VAL CB 435 1.018 1.031 -0.063 + 33VAL HB 436 1.032 1.142 -0.058 + 33VAL CG1 437 0.937 0.988 0.060 + 33VAL HG11 438 0.927 0.878 0.064 + 33VAL HG12 439 0.835 1.034 0.061 + 33VAL HG13 440 0.989 1.021 0.152 + 33VAL CG2 441 1.158 0.967 -0.060 + 33VAL HG21 442 1.219 1.002 -0.146 + 33VAL HG22 443 1.152 0.856 -0.059 + 33VAL HG23 444 1.210 0.999 0.033 + 33VAL C 445 0.930 0.855 -0.218 + 33VAL O 446 0.839 0.790 -0.165 + 34ILE N 447 1.015 0.797 -0.305 + 34ILE HN 448 1.086 0.851 -0.350 + 34ILE CA 449 1.013 0.654 -0.335 + 34ILE HA 450 0.910 0.622 -0.329 + 34ILE CB 451 1.063 0.621 -0.475 + 34ILE HB 452 1.012 0.692 -0.545 + 34ILE CG2 453 1.215 0.644 -0.488 + 34ILE HG21 454 1.272 0.571 -0.426 + 34ILE HG22 455 1.243 0.747 -0.455 + 34ILE HG23 456 1.248 0.632 -0.593 + 34ILE CG1 457 1.021 0.479 -0.521 + 34ILE HG11 458 0.914 0.464 -0.495 + 34ILE HG12 459 1.079 0.403 -0.464 + 34ILE CD 460 1.037 0.455 -0.671 + 34ILE HD1 461 1.144 0.460 -0.701 + 34ILE HD2 462 0.981 0.531 -0.729 + 34ILE HD3 463 0.998 0.354 -0.699 + 34ILE C 464 1.086 0.575 -0.227 + 34ILE O 465 1.186 0.617 -0.171 + 35ASP N 466 1.030 0.455 -0.198 + 35ASP HN 467 0.944 0.428 -0.241 + 35ASP CA 468 1.082 0.359 -0.103 + 35ASP HA 469 1.084 0.409 -0.007 + 35ASP CB 470 0.983 0.241 -0.093 + 35ASP HB1 471 0.967 0.195 -0.192 + 35ASP HB2 472 0.884 0.279 -0.058 + 35ASP CG 473 1.028 0.134 0.004 + 35ASP OD1 474 1.085 0.031 -0.040 + 35ASP OD2 475 1.009 0.156 0.126 + 35ASP C 476 1.226 0.316 -0.130 + 35ASP O 477 1.276 0.311 -0.243 + 36ALA N 478 1.299 0.284 -0.022 + 36ALA HN 479 1.253 0.284 0.068 + 36ALA CA 480 1.438 0.248 -0.022 + 36ALA HA 481 1.492 0.332 -0.064 + 36ALA CB 482 1.485 0.226 0.123 + 36ALA HB1 483 1.430 0.142 0.169 + 36ALA HB2 484 1.465 0.318 0.183 + 36ALA HB3 485 1.594 0.205 0.126 + 36ALA C 486 1.472 0.127 -0.109 + 36ALA O 487 1.579 0.122 -0.169 + 37ASN N 488 1.382 0.026 -0.119 + 37ASN HN 489 1.292 0.033 -0.074 + 37ASN CA 490 1.406 -0.093 -0.200 + 37ASN HA 491 1.499 -0.136 -0.165 + 37ASN CB 492 1.292 -0.198 -0.189 + 37ASN HB1 493 1.292 -0.266 -0.276 + 37ASN HB2 494 1.193 -0.147 -0.184 + 37ASN CG 495 1.312 -0.286 -0.065 + 37ASN OD1 496 1.399 -0.265 0.018 + 37ASN ND2 497 1.234 -0.398 -0.062 + 37ASN HD21 498 1.246 -0.464 0.012 + 37ASN HD22 499 1.170 -0.416 -0.135 + 37ASN C 500 1.432 -0.066 -0.348 + 37ASN O 501 1.516 -0.131 -0.409 + 38TRP N 502 1.360 0.033 -0.407 + 38TRP HN 503 1.297 0.086 -0.351 + 38TRP CA 504 1.372 0.071 -0.547 + 38TRP HA 505 1.368 -0.019 -0.607 + 38TRP CB 506 1.254 0.164 -0.586 + 38TRP HB1 507 1.281 0.225 -0.675 + 38TRP HB2 508 1.235 0.236 -0.503 + 38TRP CG 509 1.126 0.093 -0.620 + 38TRP CD1 510 1.080 0.072 -0.747 + 38TRP HD1 511 1.131 0.106 -0.837 + 38TRP NE1 512 0.961 0.004 -0.744 + 38TRP HE1 513 0.903 -0.017 -0.820 + 38TRP CE2 514 0.928 -0.021 -0.614 + 38TRP CD2 515 1.029 0.033 -0.532 + 38TRP CE3 516 1.019 0.021 -0.394 + 38TRP HE3 517 1.092 0.063 -0.326 + 38TRP CZ3 518 0.908 -0.045 -0.341 + 38TRP HZ3 519 0.899 -0.055 -0.233 + 38TRP CZ2 520 0.818 -0.087 -0.562 + 38TRP HZ2 521 0.741 -0.129 -0.626 + 38TRP CH2 522 0.809 -0.099 -0.423 + 38TRP HH2 523 0.725 -0.149 -0.378 + 38TRP C 524 1.503 0.140 -0.580 + 38TRP O 525 1.547 0.144 -0.695 + 39ARG N 526 1.569 0.198 -0.479 + 39ARG HN 527 1.533 0.189 -0.386 + 39ARG CA 528 1.693 0.270 -0.493 + 39ARG HA 529 1.679 0.337 -0.577 + 39ARG CB 530 1.723 0.357 -0.369 + 39ARG HB1 531 1.817 0.415 -0.386 + 39ARG HB2 532 1.740 0.291 -0.281 + 39ARG CG 533 1.612 0.458 -0.339 + 39ARG HG1 534 1.515 0.404 -0.322 + 39ARG HG2 535 1.598 0.524 -0.428 + 39ARG CD 536 1.640 0.544 -0.216 + 39ARG HD1 537 1.737 0.598 -0.224 + 39ARG HD2 538 1.644 0.480 -0.124 + 39ARG NE 539 1.525 0.641 -0.203 + 39ARG HE 540 1.448 0.614 -0.147 + 39ARG CZ 541 1.521 0.758 -0.264 + 39ARG NH1 542 1.612 0.807 -0.339 + 39ARG HH11 543 1.696 0.753 -0.358 + 39ARG HH12 544 1.600 0.900 -0.380 + 39ARG NH2 545 1.410 0.834 -0.243 + 39ARG HH21 546 1.412 0.929 -0.276 + 39ARG HH22 547 1.336 0.797 -0.190 + 39ARG C 548 1.814 0.185 -0.526 + 39ARG O 549 1.827 0.067 -0.494 + 40TRP N 550 1.913 0.250 -0.592 + 40TRP HN 551 1.898 0.344 -0.621 + 40TRP CA 552 2.049 0.203 -0.596 + 40TRP HA 553 2.048 0.102 -0.635 + 40TRP CB 554 2.132 0.295 -0.690 + 40TRP HB1 555 2.133 0.396 -0.644 + 40TRP HB2 556 2.079 0.304 -0.787 + 40TRP CG 557 2.274 0.256 -0.720 + 40TRP CD1 558 2.329 0.129 -0.727 + 40TRP HD1 559 2.275 0.037 -0.706 + 40TRP NE1 560 2.460 0.139 -0.766 + 40TRP HE1 561 2.525 0.064 -0.777 + 40TRP CE2 562 2.493 0.270 -0.784 + 40TRP CD2 563 2.379 0.347 -0.757 + 40TRP CE3 564 2.385 0.486 -0.770 + 40TRP HE3 565 2.300 0.549 -0.746 + 40TRP CZ3 566 2.506 0.544 -0.809 + 40TRP HZ3 567 2.513 0.652 -0.814 + 40TRP CZ2 568 2.613 0.327 -0.823 + 40TRP HZ2 569 2.700 0.267 -0.843 + 40TRP CH2 570 2.618 0.466 -0.836 + 40TRP HH2 571 2.710 0.515 -0.865 + 40TRP C 572 2.111 0.199 -0.457 + 40TRP O 573 2.095 0.292 -0.377 + 41THR N 574 2.181 0.090 -0.424 + 41THR HN 575 2.187 0.012 -0.487 + 41THR CA 576 2.248 0.072 -0.297 + 41THR HA 577 2.247 0.164 -0.241 + 41THR CB 578 2.189 -0.041 -0.212 + 41THR HB 579 2.206 -0.140 -0.261 + 41THR OG1 580 2.048 -0.026 -0.199 + 41THR HG1 581 2.016 -0.005 -0.288 + 41THR CG2 582 2.248 -0.039 -0.071 + 41THR HG21 583 2.222 0.056 -0.020 + 41THR HG22 584 2.359 -0.048 -0.073 + 41THR HG23 585 2.207 -0.124 -0.012 + 41THR C 586 2.391 0.034 -0.330 + 41THR O 587 2.418 -0.060 -0.401 + 42HSD N 588 2.487 0.112 -0.276 + 42HSD HN 589 2.466 0.186 -0.213 + 42HSD CA 590 2.626 0.095 -0.313 + 42HSD HA 591 2.647 -0.009 -0.330 + 42HSD CB 592 2.663 0.176 -0.440 + 42HSD HB1 593 2.598 0.142 -0.523 + 42HSD HB2 594 2.768 0.158 -0.470 + 42HSD ND1 595 2.739 0.414 -0.384 + 42HSD HD1 596 2.832 0.391 -0.348 + 42HSD CG 597 2.642 0.323 -0.423 + 42HSD CE1 598 2.684 0.535 -0.388 + 42HSD HE1 599 2.736 0.628 -0.360 + 42HSD NE2 600 2.559 0.531 -0.428 + 42HSD CD2 601 2.533 0.399 -0.451 + 42HSD HD2 602 2.434 0.368 -0.485 + 42HSD C 603 2.709 0.136 -0.195 + 42HSD O 604 2.658 0.188 -0.096 + 43ALA N 605 2.840 0.106 -0.200 + 43ALA HN 606 2.875 0.055 -0.279 + 43ALA CA 607 2.936 0.143 -0.099 + 43ALA HA 608 2.900 0.101 -0.007 + 43ALA CB 609 3.074 0.082 -0.131 + 43ALA HB1 610 3.113 0.125 -0.225 + 43ALA HB2 611 3.065 -0.028 -0.142 + 43ALA HB3 612 3.146 0.103 -0.048 + 43ALA C 613 2.950 0.293 -0.077 + 43ALA O 614 2.931 0.375 -0.168 + 44THR N 615 2.987 0.335 0.043 + 44THR HN 616 3.004 0.271 0.119 + 44THR CA 617 2.998 0.477 0.079 + 44THR HA 618 2.908 0.526 0.045 + 44THR CB 619 3.010 0.498 0.229 + 44THR HB 620 3.037 0.602 0.254 + 44THR OG1 621 3.105 0.407 0.285 + 44THR HG1 622 3.099 0.415 0.380 + 44THR CG2 623 2.873 0.466 0.292 + 44THR HG21 624 2.840 0.363 0.268 + 44THR HG22 625 2.797 0.537 0.252 + 44THR HG23 626 2.877 0.476 0.402 + 44THR C 627 3.114 0.548 0.011 + 44THR O 628 3.115 0.671 -0.002 + 45ASN N 629 3.215 0.472 -0.035 + 45ASN HN 630 3.209 0.373 -0.023 + 45ASN CA 631 3.338 0.525 -0.090 + 45ASN HA 632 3.341 0.632 -0.078 + 45ASN CB 633 3.457 0.463 -0.011 + 45ASN HB1 634 3.448 0.498 0.094 + 45ASN HB2 635 3.553 0.501 -0.051 + 45ASN CG 636 3.460 0.310 -0.012 + 45ASN OD1 637 3.392 0.241 -0.089 + 45ASN ND2 638 3.539 0.254 0.082 + 45ASN HD21 639 3.530 0.154 0.093 + 45ASN HD22 640 3.573 0.310 0.157 + 45ASN C 641 3.352 0.498 -0.240 + 45ASN O 642 3.450 0.537 -0.304 + 46SER N 643 3.254 0.432 -0.303 + 46SER HN 644 3.169 0.407 -0.257 + 46SER CA 645 3.270 0.387 -0.440 + 46SER HA 646 3.310 0.469 -0.498 + 46SER CB 647 3.364 0.264 -0.458 + 46SER HB1 648 3.466 0.292 -0.424 + 46SER HB2 649 3.372 0.235 -0.565 + 46SER OG 650 3.319 0.152 -0.382 + 46SER HG1 651 3.342 0.173 -0.289 + 46SER C 652 3.134 0.358 -0.497 + 46SER O 653 3.033 0.361 -0.428 + 47SER N 654 3.126 0.330 -0.627 + 47SER HN 655 3.205 0.325 -0.687 + 47SER CA 656 3.001 0.303 -0.696 + 47SER HA 657 2.918 0.348 -0.644 + 47SER CB 658 3.010 0.361 -0.839 + 47SER HB1 659 3.018 0.471 -0.830 + 47SER HB2 660 2.918 0.339 -0.899 + 47SER OG 661 3.126 0.312 -0.907 + 47SER HG1 662 3.102 0.225 -0.942 + 47SER C 663 2.976 0.154 -0.703 + 47SER O 664 2.898 0.106 -0.785 + 48THR N 665 3.045 0.076 -0.617 + 48THR HN 666 3.099 0.121 -0.546 + 48THR CA 667 3.034 -0.069 -0.610 + 48THR HA 668 3.033 -0.108 -0.711 + 48THR CB 669 3.148 -0.135 -0.532 + 48THR HB 670 3.142 -0.109 -0.424 + 48THR OG1 671 3.275 -0.090 -0.579 + 48THR HG1 672 3.279 0.004 -0.560 + 48THR CG2 673 3.145 -0.288 -0.549 + 48THR HG21 674 3.148 -0.315 -0.656 + 48THR HG22 675 3.054 -0.332 -0.503 + 48THR HG23 676 3.234 -0.333 -0.499 + 48THR C 677 2.906 -0.105 -0.541 + 48THR O 678 2.884 -0.066 -0.426 + 49ASN N 679 2.816 -0.178 -0.609 + 49ASN HN 680 2.834 -0.203 -0.704 + 49ASN CA 681 2.688 -0.219 -0.553 + 49ASN HA 682 2.636 -0.129 -0.524 + 49ASN CB 683 2.599 -0.297 -0.653 + 49ASN HB1 684 2.511 -0.340 -0.600 + 49ASN HB2 685 2.656 -0.382 -0.697 + 49ASN CG 686 2.547 -0.209 -0.767 + 49ASN OD1 687 2.612 -0.116 -0.815 + 49ASN ND2 688 2.422 -0.236 -0.811 + 49ASN HD21 689 2.371 -0.313 -0.771 + 49ASN HD22 690 2.384 -0.183 -0.886 + 49ASN C 691 2.703 -0.304 -0.426 + 49ASN O 692 2.790 -0.389 -0.413 + 50CYS N 693 2.612 -0.281 -0.328 + 50CYS HN 694 2.546 -0.207 -0.337 + 50CYS CA 695 2.604 -0.368 -0.212 + 50CYS HA 696 2.696 -0.423 -0.197 + 50CYS CB 697 2.571 -0.287 -0.083 + 50CYS HB1 698 2.551 -0.358 0.000 + 50CYS HB2 699 2.479 -0.228 -0.100 + 50CYS SG 700 2.707 -0.178 -0.035 + 50CYS C 701 2.494 -0.469 -0.231 + 50CYS O 702 2.489 -0.572 -0.164 + 51TYR N 703 2.405 -0.443 -0.329 + 51TYR HN 704 2.413 -0.361 -0.384 + 51TYR CA 705 2.299 -0.531 -0.367 + 51TYR HA 706 2.326 -0.634 -0.348 + 51TYR CB 707 2.169 -0.493 -0.291 + 51TYR HB1 708 2.141 -0.388 -0.313 + 51TYR HB2 709 2.188 -0.501 -0.182 + 51TYR CG 710 2.053 -0.583 -0.325 + 51TYR CD1 711 2.028 -0.699 -0.249 + 51TYR HD1 712 2.096 -0.726 -0.170 + 51TYR CE1 713 1.916 -0.778 -0.275 + 51TYR HE1 714 1.898 -0.866 -0.215 + 51TYR CZ 715 1.826 -0.742 -0.375 + 51TYR OH 716 1.707 -0.816 -0.394 + 51TYR HH 717 1.654 -0.774 -0.463 + 51TYR CD2 718 1.963 -0.550 -0.428 + 51TYR HD2 719 1.983 -0.463 -0.489 + 51TYR CE2 720 1.850 -0.628 -0.453 + 51TYR HE2 721 1.781 -0.603 -0.532 + 51TYR C 722 2.286 -0.515 -0.517 + 51TYR O 723 2.274 -0.402 -0.567 + 52ASP N 724 2.289 -0.624 -0.594 + 52ASP HN 725 2.297 -0.716 -0.554 + 52ASP CA 726 2.274 -0.619 -0.738 + 52ASP HA 727 2.208 -0.536 -0.762 + 52ASP CB 728 2.410 -0.605 -0.812 + 52ASP HB1 729 2.462 -0.703 -0.818 + 52ASP HB2 730 2.476 -0.538 -0.753 + 52ASP CG 731 2.399 -0.545 -0.951 + 52ASP OD1 732 2.283 -0.513 -0.995 + 52ASP OD2 733 2.500 -0.526 -1.018 + 52ASP C 734 2.200 -0.747 -0.775 + 52ASP O 735 2.226 -0.855 -0.722 + 53GLY N 736 2.102 -0.739 -0.867 + 53GLY HN 737 2.092 -0.654 -0.919 + 53GLY CA 738 2.007 -0.848 -0.888 + 53GLY HA1 739 2.062 -0.938 -0.911 + 53GLY HA2 740 1.941 -0.819 -0.969 + 53GLY C 741 1.921 -0.877 -0.768 + 53GLY O 742 1.852 -0.787 -0.717 + 54ASN N 743 1.920 -1.003 -0.720 + 54ASN HN 744 1.971 -1.077 -0.764 + 54ASN CA 745 1.845 -1.046 -0.603 + 54ASN HA 746 1.794 -0.961 -0.562 + 54ASN CB 747 1.736 -1.151 -0.638 + 54ASN HB1 748 1.657 -1.099 -0.696 + 54ASN HB2 749 1.690 -1.190 -0.545 + 54ASN CG 750 1.783 -1.270 -0.720 + 54ASN OD1 751 1.903 -1.287 -0.751 + 54ASN ND2 752 1.688 -1.354 -0.764 + 54ASN HD21 753 1.591 -1.338 -0.742 + 54ASN HD22 754 1.715 -1.440 -0.805 + 54ASN C 755 1.938 -1.092 -0.491 + 54ASN O 756 1.898 -1.164 -0.400 + 55THR N 757 2.065 -1.050 -0.495 + 55THR HN 758 2.096 -0.987 -0.567 + 55THR CA 759 2.167 -1.095 -0.402 + 55THR HA 760 2.119 -1.139 -0.316 + 55THR CB 761 2.264 -1.199 -0.460 + 55THR HB 762 2.356 -1.210 -0.398 + 55THR OG1 763 2.299 -1.168 -0.594 + 55THR HG1 764 2.338 -1.079 -0.594 + 55THR CG2 765 2.192 -1.335 -0.460 + 55THR HG21 766 2.104 -1.334 -0.527 + 55THR HG22 767 2.157 -1.361 -0.358 + 55THR HG23 768 2.260 -1.416 -0.495 + 55THR C 769 2.247 -0.980 -0.348 + 55THR O 770 2.267 -0.877 -0.412 + 56TRP N 771 2.298 -0.996 -0.225 + 56TRP HN 772 2.282 -1.079 -0.174 + 56TRP CA 773 2.385 -0.899 -0.162 + 56TRP HA 774 2.362 -0.800 -0.199 + 56TRP CB 775 2.372 -0.900 -0.007 + 56TRP HB1 776 2.447 -0.832 0.038 + 56TRP HB2 777 2.393 -1.002 0.031 + 56TRP CG 778 2.237 -0.857 0.043 + 56TRP CD1 779 2.128 -0.936 0.067 + 56TRP HD1 780 2.122 -1.042 0.047 + 56TRP NE1 781 2.026 -0.859 0.120 + 56TRP HE1 782 1.936 -0.888 0.142 + 56TRP CE2 783 2.070 -0.730 0.132 + 56TRP CD2 784 2.202 -0.724 0.084 + 56TRP CE3 785 2.271 -0.603 0.086 + 56TRP HE3 786 2.373 -0.595 0.052 + 56TRP CZ3 787 2.205 -0.489 0.134 + 56TRP HZ3 788 2.257 -0.394 0.137 + 56TRP CZ2 789 2.006 -0.618 0.184 + 56TRP HZ2 790 1.906 -0.625 0.222 + 56TRP CH2 791 2.076 -0.497 0.184 + 56TRP HH2 792 2.029 -0.408 0.224 + 56TRP C 793 2.530 -0.927 -0.196 + 56TRP O 794 2.570 -1.039 -0.225 + 57SER N 795 2.614 -0.822 -0.189 + 57SER HN 796 2.577 -0.731 -0.170 + 57SER CA 797 2.759 -0.836 -0.192 + 57SER HA 798 2.785 -0.901 -0.273 + 57SER CB 799 2.829 -0.699 -0.213 + 57SER HB1 800 2.798 -0.630 -0.131 + 57SER HB2 801 2.793 -0.655 -0.309 + 57SER OG 802 2.971 -0.711 -0.215 + 57SER HG1 803 2.993 -0.761 -0.295 + 57SER C 804 2.811 -0.899 -0.064 + 57SER O 805 2.783 -0.852 0.046 + 58SER N 806 2.889 -1.007 -0.073 + 58SER HN 807 2.920 -1.045 -0.160 + 58SER CA 808 2.932 -1.080 0.045 + 58SER HA 809 2.850 -1.084 0.116 + 58SER CB 810 2.969 -1.227 0.010 + 58SER HB1 811 2.877 -1.277 -0.026 + 58SER HB2 812 3.003 -1.281 0.102 + 58SER OG 813 3.069 -1.236 -0.092 + 58SER HG1 814 3.093 -1.329 -0.093 + 58SER C 815 3.048 -1.015 0.118 + 58SER O 816 3.070 -1.036 0.237 + 59THR N 817 3.124 -0.928 0.048 + 59THR HN 818 3.107 -0.912 -0.049 + 59THR CA 819 3.240 -0.861 0.105 + 59THR HA 820 3.281 -0.920 0.186 + 59THR CB 821 3.350 -0.839 0.001 + 59THR HB 822 3.431 -0.775 0.041 + 59THR OG1 823 3.295 -0.782 -0.118 + 59THR HG1 824 3.366 -0.741 -0.168 + 59THR CG2 825 3.411 -0.975 -0.037 + 59THR HG21 826 3.333 -1.042 -0.082 + 59THR HG22 827 3.451 -1.025 0.054 + 59THR HG23 828 3.493 -0.962 -0.110 + 59THR C 829 3.205 -0.725 0.163 + 59THR O 830 3.271 -0.676 0.254 + 60LEU N 831 3.098 -0.660 0.112 + 60LEU HN 832 3.053 -0.695 0.030 + 60LEU CA 833 3.050 -0.535 0.168 + 60LEU HA 834 3.130 -0.484 0.219 + 60LEU CB 835 2.992 -0.442 0.058 + 60LEU HB1 836 2.942 -0.353 0.104 + 60LEU HB2 837 2.915 -0.498 0.001 + 60LEU CG 838 3.098 -0.388 -0.041 + 60LEU HG 839 3.159 -0.475 -0.077 + 60LEU CD1 840 3.030 -0.326 -0.164 + 60LEU HD11 841 2.968 -0.238 -0.134 + 60LEU HD12 842 2.963 -0.400 -0.213 + 60LEU HD13 843 3.105 -0.292 -0.238 + 60LEU CD2 844 3.191 -0.286 0.026 + 60LEU HD21 845 3.244 -0.331 0.113 + 60LEU HD22 846 3.132 -0.199 0.063 + 60LEU HD23 847 3.267 -0.250 -0.045 + 60LEU C 848 2.942 -0.558 0.271 + 60LEU O 849 2.922 -0.476 0.360 + 61CYS N 850 2.874 -0.675 0.264 + 61CYS HN 851 2.893 -0.741 0.192 + 61CYS CA 852 2.765 -0.710 0.353 + 61CYS HA 853 2.767 -0.647 0.440 + 61CYS CB 854 2.628 -0.690 0.283 + 61CYS HB1 855 2.546 -0.724 0.350 + 61CYS HB2 856 2.621 -0.753 0.191 + 61CYS SG 857 2.603 -0.516 0.238 + 61CYS C 858 2.780 -0.853 0.402 + 61CYS O 859 2.703 -0.942 0.361 + 62PRO N 860 2.875 -0.885 0.489 + 62PRO CD 861 2.985 -0.797 0.531 + 62PRO HD1 862 2.947 -0.698 0.565 + 62PRO HD2 863 3.055 -0.784 0.445 + 62PRO CA 864 2.884 -1.016 0.552 + 62PRO HA 865 2.868 -1.093 0.477 + 62PRO CB 866 3.026 -1.018 0.610 + 62PRO HB1 867 3.096 -1.052 0.529 + 62PRO HB2 868 3.038 -1.086 0.697 + 62PRO CG 869 3.056 -0.872 0.644 + 62PRO HG1 870 3.011 -0.846 0.742 + 62PRO HG2 871 3.165 -0.851 0.647 + 62PRO C 872 2.777 -1.035 0.660 + 62PRO O 873 2.736 -1.147 0.686 + 63ASP N 874 2.740 -0.926 0.730 + 63ASP HN 875 2.781 -0.838 0.711 + 63ASP CA 876 2.642 -0.925 0.836 + 63ASP HA 877 2.570 -1.005 0.818 + 63ASP CB 878 2.708 -0.944 0.976 + 63ASP HB1 879 2.753 -1.045 0.980 + 63ASP HB2 880 2.630 -0.941 1.055 + 63ASP CG 881 2.816 -0.842 1.007 + 63ASP OD1 882 2.935 -0.876 1.005 + 63ASP OD2 883 2.782 -0.720 1.031 + 63ASP C 884 2.563 -0.796 0.828 + 63ASP O 885 2.601 -0.701 0.758 + 64ASN N 886 2.449 -0.792 0.898 + 64ASN HN 887 2.422 -0.871 0.955 + 64ASN CA 888 2.355 -0.681 0.896 + 64ASN HA 889 2.323 -0.668 0.793 + 64ASN CB 890 2.232 -0.714 0.984 + 64ASN HB1 891 2.162 -0.628 0.988 + 64ASN HB2 892 2.265 -0.738 1.087 + 64ASN CG 893 2.153 -0.831 0.927 + 64ASN OD1 894 2.163 -0.867 0.810 + 64ASN ND2 895 2.068 -0.892 1.013 + 64ASN HD21 896 2.017 -0.970 0.979 + 64ASN HD22 897 2.076 -0.874 1.111 + 64ASN C 898 2.412 -0.548 0.941 + 64ASN O 899 2.389 -0.444 0.876 + 65GLU N 900 2.489 -0.544 1.051 + 65GLU HN 901 2.510 -0.629 1.102 + 65GLU CA 902 2.555 -0.424 1.097 + 65GLU HA 903 2.480 -0.346 1.103 + 65GLU CB 904 2.618 -0.439 1.238 + 65GLU HB1 905 2.690 -0.356 1.251 + 65GLU HB2 906 2.678 -0.533 1.245 + 65GLU CG 907 2.519 -0.429 1.356 + 65GLU HG1 908 2.479 -0.530 1.380 + 65GLU HG2 909 2.433 -0.364 1.329 + 65GLU CD 910 2.586 -0.370 1.480 + 65GLU OE1 911 2.639 -0.252 1.461 + 65GLU OE2 912 2.595 -0.430 1.585 + 65GLU C 913 2.662 -0.373 1.004 + 65GLU O 914 2.668 -0.252 0.974 + 66THR N 915 2.751 -0.460 0.956 + 66THR HN 916 2.746 -0.558 0.984 + 66THR CA 917 2.862 -0.424 0.868 + 66THR HA 918 2.915 -0.343 0.916 + 66THR CB 919 2.961 -0.538 0.847 + 66THR HB 920 2.908 -0.627 0.807 + 66THR OG1 921 3.019 -0.571 0.972 + 66THR HG1 922 2.958 -0.640 1.008 + 66THR CG2 923 3.075 -0.498 0.752 + 66THR HG21 924 3.124 -0.404 0.786 + 66THR HG22 925 3.038 -0.483 0.649 + 66THR HG23 926 3.151 -0.579 0.749 + 66THR C 927 2.814 -0.367 0.737 + 66THR O 928 2.866 -0.265 0.689 + 67CYS N 929 2.710 -0.427 0.679 + 67CYS HN 930 2.670 -0.509 0.722 + 67CYS CA 931 2.645 -0.380 0.558 + 67CYS HA 932 2.718 -0.382 0.478 + 67CYS CB 933 2.529 -0.477 0.527 + 67CYS HB1 934 2.452 -0.468 0.606 + 67CYS HB2 935 2.568 -0.581 0.535 + 67CYS SG 936 2.455 -0.458 0.362 + 67CYS C 937 2.590 -0.239 0.568 + 67CYS O 938 2.612 -0.155 0.481 + 68ALA N 939 2.520 -0.206 0.678 + 68ALA HN 940 2.504 -0.274 0.749 + 68ALA CA 941 2.465 -0.073 0.700 + 68ALA HA 942 2.401 -0.049 0.617 + 68ALA CB 943 2.383 -0.074 0.830 + 68ALA HB1 944 2.445 -0.100 0.918 + 68ALA HB2 945 2.303 -0.150 0.820 + 68ALA HB3 946 2.335 0.024 0.847 + 68ALA C 947 2.570 0.037 0.710 + 68ALA O 948 2.552 0.148 0.657 + 69LYS N 949 2.681 0.008 0.779 + 69LYS HN 950 2.689 -0.083 0.820 + 69LYS CA 951 2.797 0.095 0.791 + 69LYS HA 952 2.761 0.191 0.826 + 69LYS CB 953 2.899 0.039 0.894 + 69LYS HB1 954 2.988 0.106 0.897 + 69LYS HB2 955 2.933 -0.061 0.857 + 69LYS CG 956 2.841 0.024 1.036 + 69LYS HG1 957 2.749 -0.038 1.029 + 69LYS HG2 958 2.809 0.124 1.074 + 69LYS CD 959 2.938 -0.042 1.136 + 69LYS HD1 960 2.998 0.034 1.189 + 69LYS HD2 961 3.010 -0.102 1.075 + 69LYS CE 962 2.874 -0.139 1.237 + 69LYS HE1 963 2.951 -0.183 1.304 + 69LYS HE2 964 2.827 -0.222 1.180 + 69LYS NZ 965 2.769 -0.076 1.322 + 69LYS HZ1 966 2.693 -0.037 1.263 + 69LYS HZ2 967 2.805 -0.003 1.386 + 69LYS HZ3 968 2.723 -0.150 1.384 + 69LYS C 969 2.868 0.122 0.659 + 69LYS O 970 2.914 0.234 0.632 + 70ASN N 971 2.880 0.019 0.573 + 70ASN HN 972 2.842 -0.071 0.598 + 70ASN CA 973 2.956 0.024 0.450 + 70ASN HA 974 3.041 0.089 0.462 + 70ASN CB 975 3.002 -0.119 0.410 + 70ASN HB1 976 3.044 -0.119 0.307 + 70ASN HB2 977 2.916 -0.189 0.414 + 70ASN CG 978 3.112 -0.173 0.502 + 70ASN OD1 979 3.163 -0.109 0.595 + 70ASN ND2 980 3.153 -0.298 0.472 + 70ASN HD21 981 3.099 -0.353 0.410 + 70ASN HD22 982 3.232 -0.334 0.523 + 70ASN C 983 2.876 0.077 0.332 + 70ASN O 984 2.934 0.109 0.228 + 71CYS N 985 2.742 0.086 0.343 + 71CYS HN 986 2.697 0.062 0.428 + 71CYS CA 987 2.656 0.108 0.228 + 71CYS HA 988 2.717 0.134 0.142 + 71CYS CB 989 2.575 -0.020 0.190 + 71CYS HB1 990 2.516 -0.002 0.099 + 71CYS HB2 991 2.505 -0.043 0.273 + 71CYS SG 992 2.684 -0.164 0.165 + 71CYS C 993 2.561 0.223 0.248 + 71CYS O 994 2.530 0.270 0.359 + 72CYS N 995 2.511 0.277 0.137 + 72CYS HN 996 2.537 0.242 0.046 + 72CYS CA 997 2.427 0.393 0.137 + 72CYS HA 998 2.374 0.400 0.230 + 72CYS CB 999 2.509 0.522 0.114 + 72CYS HB1 1000 2.574 0.537 0.203 + 72CYS HB2 1001 2.441 0.610 0.108 + 72CYS SG 1002 2.617 0.518 -0.032 + 72CYS C 1003 2.321 0.380 0.030 + 72CYS O 1004 2.333 0.301 -0.063 + 73LEU N 1005 2.213 0.458 0.047 + 73LEU HN 1006 2.206 0.518 0.126 + 73LEU CA 1007 2.108 0.473 -0.051 + 73LEU HA 1008 2.110 0.390 -0.121 + 73LEU CB 1009 1.969 0.484 0.016 + 73LEU HB1 1010 1.891 0.498 -0.062 + 73LEU HB2 1011 1.968 0.574 0.082 + 73LEU CG 1012 1.930 0.362 0.102 + 73LEU HG 1013 2.013 0.340 0.174 + 73LEU CD1 1014 1.805 0.394 0.185 + 73LEU HD11 1015 1.719 0.417 0.119 + 73LEU HD12 1016 1.822 0.482 0.251 + 73LEU HD13 1017 1.777 0.307 0.248 + 73LEU CD2 1018 1.907 0.236 0.016 + 73LEU HD21 1019 1.999 0.209 -0.039 + 73LEU HD22 1020 1.826 0.253 -0.057 + 73LEU HD23 1021 1.878 0.150 0.080 + 73LEU C 1022 2.137 0.600 -0.128 + 73LEU O 1023 2.188 0.697 -0.072 + 74ASP N 1024 2.103 0.602 -0.258 + 74ASP HN 1025 2.062 0.523 -0.302 + 74ASP CA 1026 2.131 0.716 -0.343 + 74ASP HA 1027 2.161 0.800 -0.282 + 74ASP CB 1028 2.248 0.684 -0.442 + 74ASP HB1 1029 2.212 0.631 -0.532 + 74ASP HB2 1030 2.320 0.617 -0.390 + 74ASP CG 1031 2.325 0.810 -0.483 + 74ASP OD1 1032 2.259 0.899 -0.546 + 74ASP OD2 1033 2.445 0.826 -0.456 + 74ASP C 1034 2.000 0.757 -0.410 + 74ASP O 1035 1.897 0.689 -0.401 + 75GLY N 1036 2.001 0.877 -0.471 + 75GLY HN 1037 2.092 0.919 -0.481 + 75GLY CA 1038 1.890 0.943 -0.537 + 75GLY HA1 1039 1.930 1.031 -0.585 + 75GLY HA2 1040 1.818 0.967 -0.461 + 75GLY C 1041 1.818 0.865 -0.644 + 75GLY O 1042 1.864 0.765 -0.696 + 76ALA N 1043 1.698 0.915 -0.679 + 76ALA HN 1044 1.663 0.997 -0.634 + 76ALA CA 1045 1.609 0.850 -0.771 + 76ALA HA 1046 1.658 0.765 -0.817 + 76ALA CB 1047 1.485 0.800 -0.693 + 76ALA HB1 1048 1.439 0.885 -0.637 + 76ALA HB2 1049 1.515 0.723 -0.619 + 76ALA HB3 1050 1.409 0.756 -0.760 + 76ALA C 1051 1.567 0.944 -0.883 + 76ALA O 1052 1.528 1.059 -0.863 + 77ALA N 1053 1.573 0.897 -1.009 + 77ALA HN 1054 1.607 0.805 -1.027 + 77ALA CA 1055 1.521 0.971 -1.121 + 77ALA HA 1056 1.521 1.077 -1.099 + 77ALA CB 1057 1.603 0.949 -1.250 + 77ALA HB1 1058 1.612 0.841 -1.273 + 77ALA HB2 1059 1.704 0.992 -1.236 + 77ALA HB3 1060 1.555 1.001 -1.335 + 77ALA C 1061 1.377 0.928 -1.143 + 77ALA O 1062 1.347 0.835 -1.218 + 78TYR N 1063 1.283 0.997 -1.076 + 78TYR HN 1064 1.312 1.069 -1.014 + 78TYR CA 1065 1.145 0.956 -1.066 + 78TYR HA 1066 1.141 0.860 -1.015 + 78TYR CB 1067 1.064 1.060 -0.985 + 78TYR HB1 1068 0.954 1.046 -0.996 + 78TYR HB2 1069 1.088 1.163 -1.019 + 78TYR CG 1070 1.097 1.048 -0.839 + 78TYR CD1 1071 1.212 1.109 -0.785 + 78TYR HD1 1072 1.280 1.165 -0.847 + 78TYR CE1 1073 1.243 1.094 -0.649 + 78TYR HE1 1074 1.333 1.138 -0.609 + 78TYR CZ 1075 1.157 1.024 -0.565 + 78TYR OH 1076 1.188 1.007 -0.428 + 78TYR HH 1077 1.270 1.057 -0.407 + 78TYR CD2 1078 1.010 0.979 -0.753 + 78TYR HD2 1079 0.921 0.933 -0.792 + 78TYR CE2 1080 1.039 0.968 -0.617 + 78TYR HE2 1081 0.971 0.915 -0.551 + 78TYR C 1082 1.075 0.935 -1.199 + 78TYR O 1083 1.010 0.832 -1.221 + 79ALA N 1084 1.089 1.029 -1.293 + 79ALA HN 1085 1.146 1.109 -1.275 + 79ALA CA 1086 1.014 1.023 -1.416 + 79ALA HA 1087 0.913 0.992 -1.393 + 79ALA CB 1088 1.010 1.164 -1.478 + 79ALA HB1 1089 1.110 1.195 -1.516 + 79ALA HB2 1090 0.978 1.238 -1.403 + 79ALA HB3 1091 0.937 1.166 -1.561 + 79ALA C 1092 1.069 0.924 -1.516 + 79ALA O 1093 0.995 0.849 -1.580 + 80SER N 1094 1.202 0.920 -1.534 + 80SER HN 1095 1.263 0.975 -1.477 + 80SER CA 1096 1.263 0.843 -1.641 + 80SER HA 1097 1.194 0.837 -1.725 + 80SER CB 1098 1.394 0.908 -1.692 + 80SER HB1 1099 1.367 1.003 -1.741 + 80SER HB2 1100 1.444 0.844 -1.768 + 80SER OG 1101 1.483 0.937 -1.584 + 80SER HG1 1102 1.506 0.853 -1.542 + 80SER C 1103 1.295 0.700 -1.604 + 80SER O 1104 1.314 0.617 -1.692 + 81THR N 1105 1.302 0.669 -1.474 + 81THR HN 1106 1.293 0.738 -1.403 + 81THR CA 1107 1.339 0.535 -1.430 + 81THR HA 1108 1.367 0.472 -1.513 + 81THR CB 1109 1.453 0.536 -1.330 + 81THR HB 1110 1.428 0.600 -1.242 + 81THR OG1 1111 1.569 0.591 -1.393 + 81THR HG1 1112 1.598 0.521 -1.451 + 81THR CG2 1113 1.490 0.396 -1.280 + 81THR HG21 1114 1.517 0.329 -1.365 + 81THR HG22 1115 1.407 0.349 -1.224 + 81THR HG23 1116 1.576 0.401 -1.210 + 81THR C 1117 1.221 0.468 -1.365 + 81THR O 1118 1.196 0.351 -1.388 + 82TYR N 1119 1.146 0.543 -1.282 + 82TYR HN 1120 1.166 0.638 -1.263 + 82TYR CA 1121 1.043 0.482 -1.199 + 82TYR HA 1122 1.054 0.375 -1.199 + 82TYR CB 1123 1.057 0.532 -1.052 + 82TYR HB1 1124 0.980 0.484 -0.988 + 82TYR HB2 1125 1.045 0.642 -1.045 + 82TYR CG 1126 1.193 0.492 -1.000 + 82TYR CD1 1127 1.219 0.358 -0.970 + 82TYR HD1 1128 1.139 0.286 -0.981 + 82TYR CE1 1129 1.345 0.316 -0.926 + 82TYR HE1 1130 1.364 0.212 -0.905 + 82TYR CZ 1131 1.448 0.410 -0.911 + 82TYR OH 1132 1.575 0.369 -0.867 + 82TYR HH 1133 1.566 0.276 -0.840 + 82TYR CD2 1134 1.297 0.586 -0.983 + 82TYR HD2 1135 1.278 0.690 -1.005 + 82TYR CE2 1136 1.424 0.545 -0.940 + 82TYR HE2 1137 1.503 0.616 -0.928 + 82TYR C 1138 0.904 0.510 -1.250 + 82TYR O 1139 0.806 0.454 -1.198 + 83GLY N 1140 0.888 0.594 -1.354 + 83GLY HN 1141 0.968 0.638 -1.393 + 83GLY CA 1142 0.758 0.624 -1.415 + 83GLY HA1 1143 0.709 0.530 -1.439 + 83GLY HA2 1144 0.776 0.685 -1.502 + 83GLY C 1145 0.666 0.701 -1.325 + 83GLY O 1146 0.543 0.691 -1.334 + 84VAL N 1147 0.723 0.783 -1.236 + 84VAL HN 1148 0.823 0.788 -1.232 + 84VAL CA 1149 0.650 0.859 -1.138 + 84VAL HA 1150 0.547 0.827 -1.134 + 84VAL CB 1151 0.710 0.845 -0.998 + 84VAL HB 1152 0.819 0.869 -1.002 + 84VAL CG1 1153 0.641 0.938 -0.896 + 84VAL HG11 1154 0.531 0.920 -0.897 + 84VAL HG12 1155 0.660 1.045 -0.919 + 84VAL HG13 1156 0.678 0.918 -0.794 + 84VAL CG2 1157 0.695 0.698 -0.953 + 84VAL HG21 1158 0.748 0.629 -1.022 + 84VAL HG22 1159 0.588 0.668 -0.951 + 84VAL HG23 1160 0.737 0.683 -0.852 + 84VAL C 1161 0.652 1.004 -1.181 + 84VAL O 1162 0.756 1.063 -1.211 + 85THR N 1163 0.533 1.066 -1.187 + 85THR HN 1164 0.449 1.018 -1.160 + 85THR CA 1165 0.521 1.204 -1.230 + 85THR HA 1166 0.611 1.257 -1.206 + 85THR CB 1167 0.489 1.224 -1.379 + 85THR HB 1168 0.458 1.329 -1.398 + 85THR OG1 1169 0.386 1.139 -1.425 + 85THR HG1 1170 0.409 1.051 -1.392 + 85THR CG2 1171 0.614 1.197 -1.465 + 85THR HG21 1172 0.646 1.091 -1.456 + 85THR HG22 1173 0.698 1.262 -1.434 + 85THR HG23 1174 0.591 1.216 -1.572 + 85THR C 1175 0.411 1.269 -1.150 + 85THR O 1176 0.318 1.204 -1.103 + 86THR N 1177 0.421 1.401 -1.131 + 86THR HN 1178 0.496 1.454 -1.168 + 86THR CA 1179 0.321 1.478 -1.059 + 86THR HA 1180 0.230 1.420 -1.052 + 86THR CB 1181 0.359 1.525 -0.919 + 86THR HB 1182 0.279 1.588 -0.874 + 86THR OG1 1183 0.481 1.600 -0.915 + 86THR HG1 1184 0.485 1.629 -0.822 + 86THR CG2 1185 0.375 1.402 -0.827 + 86THR HG21 1186 0.453 1.332 -0.865 + 86THR HG22 1187 0.279 1.347 -0.822 + 86THR HG23 1188 0.402 1.433 -0.724 + 86THR C 1189 0.288 1.600 -1.142 + 86THR O 1190 0.360 1.638 -1.234 + 87SER N 1191 0.174 1.663 -1.109 + 87SER HN 1192 0.117 1.625 -1.036 + 87SER CA 1193 0.130 1.785 -1.175 + 87SER HA 1194 0.211 1.855 -1.177 + 87SER CB 1195 0.074 1.762 -1.318 + 87SER HB1 1196 -0.013 1.693 -1.316 + 87SER HB2 1197 0.153 1.714 -1.379 + 87SER OG 1198 0.037 1.885 -1.383 + 87SER HG1 1199 -0.032 1.927 -1.330 + 87SER C 1200 0.020 1.842 -1.089 + 87SER O 1201 -0.095 1.795 -1.092 + 88GLY N 1202 0.049 1.945 -1.009 + 88GLY HN 1203 0.142 1.985 -1.012 + 88GLY CA 1204 -0.045 2.001 -0.913 + 88GLY HA1 1205 -0.135 2.028 -0.967 + 88GLY HA2 1206 0.002 2.087 -0.867 + 88GLY C 1207 -0.083 1.907 -0.801 + 88GLY O 1208 -0.000 1.865 -0.721 + 89ASN N 1209 -0.212 1.870 -0.795 + 89ASN HN 1210 -0.278 1.897 -0.865 + 89ASN CA 1211 -0.267 1.782 -0.693 + 89ASN HA 1212 -0.199 1.778 -0.609 + 89ASN CB 1213 -0.404 1.836 -0.641 + 89ASN HB1 1214 -0.386 1.935 -0.595 + 89ASN HB2 1215 -0.442 1.767 -0.563 + 89ASN CG 1216 -0.510 1.853 -0.751 + 89ASN OD1 1217 -0.484 1.845 -0.871 + 89ASN ND2 1218 -0.635 1.882 -0.709 + 89ASN HD21 1219 -0.707 1.879 -0.778 + 89ASN HD22 1220 -0.655 1.893 -0.612 + 89ASN C 1221 -0.282 1.640 -0.746 + 89ASN O 1222 -0.355 1.560 -0.691 + 90SER N 1223 -0.214 1.609 -0.859 + 90SER HN 1224 -0.156 1.678 -0.902 + 90SER CA 1225 -0.223 1.481 -0.928 + 90SER HA 1226 -0.293 1.417 -0.876 + 90SER CB 1227 -0.269 1.498 -1.075 + 90SER HB1 1228 -0.194 1.557 -1.132 + 90SER HB2 1229 -0.364 1.557 -1.074 + 90SER OG 1230 -0.296 1.375 -1.142 + 90SER HG1 1231 -0.213 1.325 -1.148 + 90SER C 1232 -0.089 1.410 -0.927 + 90SER O 1233 0.016 1.473 -0.942 + 91LEU N 1234 -0.094 1.277 -0.912 + 91LEU HN 1235 -0.183 1.231 -0.900 + 91LEU CA 1236 0.019 1.186 -0.910 + 91LEU HA 1237 0.108 1.235 -0.946 + 91LEU CB 1238 0.040 1.129 -0.767 + 91LEU HB1 1239 -0.060 1.095 -0.731 + 91LEU HB2 1240 0.072 1.212 -0.701 + 91LEU CG 1241 0.138 1.011 -0.752 + 91LEU HG 1242 0.109 0.929 -0.823 + 91LEU CD1 1243 0.283 1.050 -0.784 + 91LEU HD11 1244 0.320 1.126 -0.711 + 91LEU HD12 1245 0.292 1.091 -0.886 + 91LEU HD13 1246 0.348 0.961 -0.778 + 91LEU CD2 1247 0.129 0.951 -0.611 + 91LEU HD21 1248 0.026 0.915 -0.591 + 91LEU HD22 1249 0.156 1.027 -0.535 + 91LEU HD23 1250 0.198 0.864 -0.601 + 91LEU C 1251 -0.013 1.072 -1.005 + 91LEU O 1252 -0.120 1.011 -0.996 + 92SER N 1253 0.077 1.041 -1.099 + 92SER HN 1254 0.164 1.090 -1.106 + 92SER CA 1255 0.060 0.928 -1.191 + 92SER HA 1256 -0.029 0.872 -1.165 + 92SER CB 1257 0.052 0.969 -1.340 + 92SER HB1 1258 0.046 0.877 -1.404 + 92SER HB2 1259 0.144 1.025 -1.368 + 92SER OG 1260 -0.063 1.050 -1.367 + 92SER HG1 1261 -0.141 0.997 -1.344 + 92SER C 1262 0.178 0.836 -1.172 + 92SER O 1263 0.291 0.880 -1.157 + 93ILE N 1264 0.150 0.703 -1.170 + 93ILE HN 1265 0.057 0.669 -1.182 + 93ILE CA 1266 0.252 0.600 -1.158 + 93ILE HA 1267 0.351 0.643 -1.167 + 93ILE CB 1268 0.243 0.520 -1.027 + 93ILE HB 1269 0.150 0.457 -1.028 + 93ILE CG2 1270 0.365 0.424 -1.018 + 93ILE HG21 1271 0.460 0.482 -1.020 + 93ILE HG22 1272 0.367 0.352 -1.102 + 93ILE HG23 1273 0.362 0.365 -0.924 + 93ILE CG1 1274 0.232 0.612 -0.902 + 93ILE HG11 1275 0.147 0.683 -0.916 + 93ILE HG12 1276 0.325 0.671 -0.892 + 93ILE CD 1277 0.204 0.535 -0.772 + 93ILE HD1 1278 0.290 0.470 -0.744 + 93ILE HD2 1279 0.115 0.470 -0.783 + 93ILE HD3 1280 0.185 0.605 -0.688 + 93ILE C 1281 0.232 0.506 -1.276 + 93ILE O 1282 0.123 0.448 -1.290 + 94ASP N 1283 0.333 0.488 -1.362 + 94ASP HN 1284 0.419 0.539 -1.351 + 94ASP CA 1285 0.328 0.398 -1.475 + 94ASP HA 1286 0.224 0.383 -1.504 + 94ASP CB 1287 0.406 0.449 -1.600 + 94ASP HB1 1288 0.412 0.368 -1.676 + 94ASP HB2 1289 0.508 0.478 -1.570 + 94ASP CG 1290 0.340 0.566 -1.673 + 94ASP OD1 1291 0.232 0.616 -1.630 + 94ASP OD2 1292 0.395 0.602 -1.780 + 94ASP C 1293 0.382 0.260 -1.435 + 94ASP O 1294 0.479 0.248 -1.362 + 95PHE N 1295 0.313 0.152 -1.479 + 95PHE HN 1296 0.234 0.164 -1.540 + 95PHE CA 1297 0.341 0.016 -1.437 + 95PHE HA 1298 0.337 0.015 -1.328 + 95PHE CB 1299 0.229 -0.075 -1.493 + 95PHE HB1 1300 0.231 -0.069 -1.604 + 95PHE HB2 1301 0.130 -0.039 -1.458 + 95PHE CG 1302 0.240 -0.220 -1.452 + 95PHE CD1 1303 0.259 -0.256 -1.318 + 95PHE HD1 1304 0.270 -0.181 -1.242 + 95PHE CE1 1305 0.265 -0.391 -1.281 + 95PHE HE1 1306 0.282 -0.420 -1.178 + 95PHE CZ 1307 0.249 -0.491 -1.378 + 95PHE HZ 1308 0.254 -0.595 -1.350 + 95PHE CD2 1309 0.224 -0.321 -1.548 + 95PHE HD2 1310 0.209 -0.294 -1.652 + 95PHE CE2 1311 0.228 -0.456 -1.512 + 95PHE HE2 1312 0.214 -0.533 -1.586 + 95PHE C 1313 0.479 -0.038 -1.472 + 95PHE O 1314 0.549 -0.093 -1.388 + 96VAL N 1315 0.523 -0.020 -1.599 + 96VAL HN 1316 0.467 0.029 -1.665 + 96VAL CA 1317 0.652 -0.068 -1.643 + 96VAL HA 1318 0.710 -0.100 -1.558 + 96VAL CB 1319 0.645 -0.187 -1.739 + 96VAL HB 1320 0.584 -0.158 -1.828 + 96VAL CG1 1321 0.786 -0.230 -1.786 + 96VAL HG11 1322 0.850 -0.251 -1.698 + 96VAL HG12 1323 0.834 -0.153 -1.849 + 96VAL HG13 1324 0.778 -0.324 -1.845 + 96VAL CG2 1325 0.577 -0.306 -1.668 + 96VAL HG21 1326 0.473 -0.280 -1.639 + 96VAL HG22 1327 0.632 -0.333 -1.576 + 96VAL HG23 1328 0.573 -0.395 -1.734 + 96VAL C 1329 0.726 0.049 -1.702 + 96VAL O 1330 0.673 0.132 -1.779 + 97THR N 1331 0.852 0.066 -1.664 + 97THR HN 1332 0.892 0.000 -1.599 + 97THR CA 1333 0.937 0.169 -1.718 + 97THR HA 1334 0.892 0.211 -1.807 + 97THR CB 1335 0.966 0.282 -1.620 + 97THR HB 1336 1.021 0.242 -1.532 + 97THR OG1 1337 0.846 0.342 -1.573 + 97THR HG1 1338 0.773 0.307 -1.624 + 97THR CG2 1339 1.045 0.398 -1.683 + 97THR HG21 1340 0.989 0.441 -1.769 + 97THR HG22 1341 1.146 0.366 -1.716 + 97THR HG23 1342 1.058 0.478 -1.607 + 97THR C 1343 1.064 0.100 -1.760 + 97THR O 1344 1.114 0.012 -1.694 + 98GLN N 1345 1.116 0.138 -1.880 + 98GLN HN 1346 1.076 0.211 -1.933 + 98GLN CA 1347 1.241 0.087 -1.930 + 98GLN HA 1348 1.284 0.015 -1.861 + 98GLN CB 1349 1.226 0.022 -2.070 + 98GLN HB1 1350 1.327 0.005 -2.115 + 98GLN HB2 1351 1.173 0.094 -2.136 + 98GLN CG 1352 1.148 -0.112 -2.071 + 98GLN HG1 1353 1.118 -0.134 -2.175 + 98GLN HG2 1354 1.057 -0.104 -2.008 + 98GLN CD 1355 1.231 -0.231 -2.020 + 98GLN OE1 1356 1.347 -0.219 -1.978 + 98GLN NE2 1357 1.173 -0.352 -2.026 + 98GLN HE21 1358 1.224 -0.428 -1.986 + 98GLN HE22 1359 1.077 -0.362 -2.052 + 98GLN C 1360 1.336 0.203 -1.939 + 98GLN O 1361 1.301 0.313 -1.983 + 99SER N 1362 1.459 0.183 -1.892 + 99SER HN 1363 1.484 0.092 -1.857 + 99SER CA 1364 1.563 0.284 -1.892 + 99SER HA 1365 1.553 0.345 -1.980 + 99SER CB 1366 1.558 0.375 -1.766 + 99SER HB1 1367 1.463 0.433 -1.769 + 99SER HB2 1368 1.642 0.448 -1.768 + 99SER OG 1369 1.563 0.301 -1.644 + 99SER HG1 1370 1.486 0.242 -1.642 + 99SER C 1371 1.693 0.209 -1.908 + 99SER O 1372 1.708 0.134 -2.003 + 100ALA N 1373 1.789 0.221 -1.814 + 100ALA HN 1374 1.774 0.279 -1.735 + 100ALA CA 1375 1.905 0.134 -1.812 + 100ALA HA 1376 1.945 0.122 -1.912 + 100ALA CB 1377 2.013 0.192 -1.718 + 100ALA HB1 1378 1.975 0.199 -1.614 + 100ALA HB2 1379 2.044 0.293 -1.752 + 100ALA HB3 1380 2.103 0.126 -1.717 + 100ALA C 1381 1.868 -0.006 -1.762 + 100ALA O 1382 1.939 -0.103 -1.783 + 101GLN N 1383 1.752 -0.014 -1.695 + 101GLN HN 1384 1.698 0.068 -1.677 + 101GLN CA 1385 1.693 -0.137 -1.652 + 101GLN HA 1386 1.714 -0.212 -1.727 + 101GLN CB 1387 1.750 -0.188 -1.516 + 101GLN HB1 1388 1.847 -0.236 -1.540 + 101GLN HB2 1389 1.683 -0.266 -1.474 + 101GLN CG 1390 1.779 -0.081 -1.406 + 101GLN HG1 1391 1.868 -0.022 -1.437 + 101GLN HG2 1392 1.803 -0.130 -1.310 + 101GLN CD 1393 1.668 0.021 -1.381 + 101GLN OE1 1394 1.690 0.141 -1.390 + 101GLN NE2 1395 1.546 -0.027 -1.344 + 101GLN HE21 1396 1.473 0.038 -1.331 + 101GLN HE22 1397 1.529 -0.125 -1.338 + 101GLN C 1398 1.542 -0.126 -1.652 + 101GLN O 1399 1.486 -0.014 -1.656 + 102LYS N 1400 1.473 -0.240 -1.654 + 102LYS HN 1401 1.522 -0.327 -1.666 + 102LYS CA 1402 1.332 -0.252 -1.627 + 102LYS HA 1403 1.282 -0.178 -1.687 + 102LYS CB 1404 1.279 -0.391 -1.668 + 102LYS HB1 1405 1.335 -0.469 -1.611 + 102LYS HB2 1406 1.303 -0.405 -1.776 + 102LYS CG 1407 1.128 -0.414 -1.647 + 102LYS HG1 1408 1.070 -0.335 -1.698 + 102LYS HG2 1409 1.105 -0.410 -1.538 + 102LYS CD 1410 1.085 -0.552 -1.699 + 102LYS HD1 1411 1.158 -0.627 -1.661 + 102LYS HD2 1412 1.091 -0.551 -1.810 + 102LYS CE 1413 0.944 -0.593 -1.656 + 102LYS HE1 1414 0.865 -0.532 -1.705 + 102LYS HE2 1415 0.933 -0.583 -1.546 + 102LYS NZ 1416 0.922 -0.735 -1.690 + 102LYS HZ1 1417 0.998 -0.791 -1.646 + 102LYS HZ2 1418 0.914 -0.753 -1.791 + 102LYS HZ3 1419 0.835 -0.770 -1.639 + 102LYS C 1420 1.300 -0.221 -1.481 + 102LYS O 1421 1.368 -0.264 -1.390 + 103ASN N 1422 1.192 -0.143 -1.462 + 103ASN HN 1423 1.143 -0.106 -1.541 + 103ASN CA 1424 1.136 -0.112 -1.334 + 103ASN HA 1425 1.184 -0.168 -1.255 + 103ASN CB 1426 1.146 0.041 -1.308 + 103ASN HB1 1427 1.109 0.096 -1.396 + 103ASN HB2 1428 1.253 0.068 -1.292 + 103ASN CG 1429 1.069 0.083 -1.183 + 103ASN OD1 1430 1.118 0.057 -1.072 + 103ASN ND2 1431 0.952 0.147 -1.199 + 103ASN HD21 1432 0.895 0.164 -1.118 + 103ASN HD22 1433 0.916 0.168 -1.290 + 103ASN C 1434 0.992 -0.157 -1.340 + 103ASN O 1435 0.929 -0.147 -1.446 + 104VAL N 1436 0.938 -0.206 -1.227 + 104VAL HN 1437 0.990 -0.216 -1.143 + 104VAL CA 1438 0.798 -0.239 -1.214 + 104VAL HA 1439 0.744 -0.208 -1.302 + 104VAL CB 1440 0.775 -0.388 -1.194 + 104VAL HB 1441 0.825 -0.424 -1.101 + 104VAL CG1 1442 0.624 -0.418 -1.184 + 104VAL HG11 1443 0.569 -0.379 -1.273 + 104VAL HG12 1444 0.579 -0.374 -1.093 + 104VAL HG13 1445 0.607 -0.528 -1.180 + 104VAL CG2 1446 0.835 -0.462 -1.314 + 104VAL HG21 1447 0.945 -0.449 -1.321 + 104VAL HG22 1448 0.788 -0.428 -1.409 + 104VAL HG23 1449 0.816 -0.571 -1.302 + 104VAL C 1450 0.744 -0.159 -1.097 + 104VAL O 1451 0.794 -0.167 -0.985 + 105GLY N 1452 0.642 -0.075 -1.124 + 105GLY HN 1453 0.608 -0.072 -1.218 + 105GLY CA 1454 0.573 0.009 -1.026 + 105GLY HA1 1455 0.520 -0.058 -0.961 + 105GLY HA2 1456 0.508 0.075 -1.082 + 105GLY C 1457 0.659 0.098 -0.938 + 105GLY O 1458 0.773 0.130 -0.964 + 106ALA N 1459 0.596 0.144 -0.827 + 106ALA HN 1460 0.504 0.116 -0.805 + 106ALA CA 1461 0.663 0.225 -0.729 + 106ALA HA 1462 0.761 0.184 -0.710 + 106ALA CB 1463 0.675 0.373 -0.773 + 106ALA HB1 1464 0.575 0.417 -0.791 + 106ALA HB2 1465 0.733 0.380 -0.867 + 106ALA HB3 1466 0.727 0.434 -0.695 + 106ALA C 1467 0.584 0.218 -0.601 + 106ALA O 1468 0.465 0.185 -0.602 + 107ARG N 1469 0.648 0.250 -0.488 + 107ARG HN 1470 0.746 0.271 -0.488 + 107ARG CA 1471 0.581 0.270 -0.362 + 107ARG HA 1472 0.475 0.279 -0.377 + 107ARG CB 1473 0.610 0.156 -0.262 + 107ARG HB1 1474 0.719 0.145 -0.247 + 107ARG HB2 1475 0.574 0.062 -0.309 + 107ARG CG 1476 0.540 0.173 -0.125 + 107ARG HG1 1477 0.433 0.201 -0.144 + 107ARG HG2 1478 0.586 0.256 -0.068 + 107ARG CD 1479 0.538 0.045 -0.039 + 107ARG HD1 1480 0.483 -0.035 -0.094 + 107ARG HD2 1481 0.485 0.066 0.057 + 107ARG NE 1482 0.678 0.007 -0.007 + 107ARG HE 1483 0.732 0.072 0.049 + 107ARG CZ 1484 0.729 -0.117 -0.007 + 107ARG NH1 1485 0.658 -0.220 -0.060 + 107ARG HH11 1486 0.575 -0.202 -0.107 + 107ARG HH12 1487 0.706 -0.308 -0.064 + 107ARG NH2 1488 0.844 -0.143 0.036 + 107ARG HH21 1489 0.910 -0.067 0.057 + 107ARG HH22 1490 0.880 -0.236 0.025 + 107ARG C 1491 0.633 0.403 -0.311 + 107ARG O 1492 0.751 0.427 -0.302 + 108LEU N 1493 0.537 0.496 -0.286 + 108LEU HN 1494 0.440 0.474 -0.293 + 108LEU CA 1495 0.566 0.635 -0.262 + 108LEU HA 1496 0.673 0.650 -0.253 + 108LEU CB 1497 0.507 0.724 -0.374 + 108LEU HB1 1498 0.523 0.831 -0.351 + 108LEU HB2 1499 0.397 0.705 -0.377 + 108LEU CG 1500 0.562 0.695 -0.515 + 108LEU HG 1501 0.561 0.585 -0.533 + 108LEU CD1 1502 0.471 0.757 -0.622 + 108LEU HD11 1503 0.469 0.868 -0.611 + 108LEU HD12 1504 0.368 0.718 -0.611 + 108LEU HD13 1505 0.507 0.732 -0.723 + 108LEU CD2 1506 0.705 0.747 -0.531 + 108LEU HD21 1507 0.771 0.698 -0.457 + 108LEU HD22 1508 0.710 0.856 -0.516 + 108LEU HD23 1509 0.744 0.723 -0.633 + 108LEU C 1510 0.503 0.677 -0.131 + 108LEU O 1511 0.393 0.633 -0.097 + 109TYR N 1512 0.570 0.765 -0.056 + 109TYR HN 1513 0.661 0.796 -0.085 + 109TYR CA 1514 0.520 0.816 0.070 + 109TYR HA 1515 0.425 0.771 0.094 + 109TYR CB 1516 0.621 0.794 0.186 + 109TYR HB1 1517 0.577 0.822 0.284 + 109TYR HB2 1518 0.712 0.854 0.169 + 109TYR CG 1519 0.660 0.649 0.192 + 109TYR CD1 1520 0.562 0.552 0.214 + 109TYR HD1 1521 0.460 0.584 0.229 + 109TYR CE1 1522 0.594 0.416 0.208 + 109TYR HE1 1523 0.517 0.341 0.222 + 109TYR CZ 1524 0.726 0.376 0.183 + 109TYR OH 1525 0.759 0.240 0.166 + 109TYR HH 1526 0.857 0.230 0.167 + 109TYR CD2 1527 0.793 0.609 0.173 + 109TYR HD2 1528 0.871 0.682 0.159 + 109TYR CE2 1529 0.826 0.472 0.169 + 109TYR HE2 1530 0.928 0.442 0.152 + 109TYR C 1531 0.499 0.965 0.056 + 109TYR O 1532 0.579 1.034 -0.006 + 110LEU N 1533 0.389 1.018 0.113 + 110LEU HN 1534 0.324 0.959 0.161 + 110LEU CA 1535 0.372 1.163 0.120 + 110LEU HA 1536 0.403 1.204 0.025 + 110LEU CB 1537 0.224 1.205 0.143 + 110LEU HB1 1538 0.195 1.174 0.246 + 110LEU HB2 1539 0.161 1.148 0.072 + 110LEU CG 1540 0.195 1.356 0.125 + 110LEU HG 1541 0.268 1.415 0.185 + 110LEU CD1 1542 0.206 1.400 -0.021 + 110LEU HD11 1543 0.132 1.345 -0.083 + 110LEU HD12 1544 0.307 1.379 -0.062 + 110LEU HD13 1545 0.186 1.509 -0.031 + 110LEU CD2 1546 0.056 1.391 0.180 + 110LEU HD21 1547 0.049 1.364 0.287 + 110LEU HD22 1548 -0.023 1.337 0.124 + 110LEU HD23 1549 0.037 1.500 0.170 + 110LEU C 1550 0.461 1.224 0.227 + 110LEU O 1551 0.474 1.176 0.339 + 111MET N 1552 0.524 1.338 0.194 + 111MET HN 1553 0.516 1.375 0.101 + 111MET CA 1554 0.615 1.407 0.281 + 111MET HA 1555 0.632 1.348 0.370 + 111MET CB 1556 0.751 1.432 0.214 + 111MET HB1 1557 0.817 1.480 0.289 + 111MET HB2 1558 0.740 1.501 0.128 + 111MET CG 1559 0.823 1.306 0.165 + 111MET HG1 1560 0.773 1.270 0.072 + 111MET HG2 1561 0.814 1.224 0.240 + 111MET SD 1562 0.999 1.339 0.131 + 111MET CE 1563 1.060 1.299 0.297 + 111MET HE1 1564 1.035 1.194 0.324 + 111MET HE2 1565 1.015 1.366 0.373 + 111MET HE3 1566 1.170 1.309 0.301 + 111MET C 1567 0.561 1.540 0.327 + 111MET O 1568 0.479 1.605 0.259 + 112ALA N 1569 0.604 1.585 0.445 + 112ALA HN 1570 0.669 1.529 0.498 + 112ALA CA 1571 0.569 1.715 0.498 + 112ALA HA 1572 0.481 1.753 0.448 + 112ALA CB 1573 0.542 1.703 0.649 + 112ALA HB1 1574 0.628 1.659 0.703 + 112ALA HB2 1575 0.454 1.638 0.667 + 112ALA HB3 1576 0.519 1.802 0.693 + 112ALA C 1577 0.683 1.814 0.481 + 112ALA O 1578 0.664 1.935 0.493 + 113SER N 1579 0.803 1.763 0.450 + 113SER HN 1580 0.817 1.664 0.440 + 113SER CA 1581 0.921 1.842 0.422 + 113SER HA 1582 0.895 1.918 0.351 + 113SER CB 1583 0.989 1.902 0.549 + 113SER HB1 1584 0.914 1.958 0.607 + 113SER HB2 1585 1.066 1.976 0.515 + 113SER OG 1586 1.054 1.805 0.632 + 113SER HG1 1587 0.986 1.757 0.683 + 113SER C 1588 1.015 1.745 0.355 + 113SER O 1589 0.987 1.626 0.352 + 114ASP N 1590 1.130 1.791 0.304 + 114ASP HN 1591 1.151 1.888 0.304 + 114ASP CA 1592 1.225 1.704 0.237 + 114ASP HA 1593 1.172 1.648 0.160 + 114ASP CB 1594 1.340 1.787 0.175 + 114ASP HB1 1595 1.422 1.721 0.141 + 114ASP HB2 1596 1.379 1.858 0.250 + 114ASP CG 1597 1.299 1.865 0.052 + 114ASP OD1 1598 1.197 1.834 -0.013 + 114ASP OD2 1599 1.386 1.949 0.014 + 114ASP C 1600 1.291 1.600 0.328 + 114ASP O 1601 1.356 1.508 0.281 + 115THR N 1602 1.281 1.617 0.462 + 115THR HN 1603 1.235 1.698 0.498 + 115THR CA 1604 1.340 1.523 0.556 + 115THR HA 1605 1.386 1.441 0.502 + 115THR CB 1606 1.450 1.585 0.644 + 115THR HB 1607 1.487 1.514 0.721 + 115THR OG1 1608 1.412 1.706 0.708 + 115THR HG1 1609 1.324 1.693 0.745 + 115THR CG2 1610 1.569 1.619 0.552 + 115THR HG21 1611 1.538 1.693 0.476 + 115THR HG22 1612 1.605 1.527 0.501 + 115THR HG23 1613 1.651 1.663 0.612 + 115THR C 1614 1.240 1.454 0.647 + 115THR O 1615 1.281 1.381 0.735 + 116THR N 1616 1.107 1.475 0.628 + 116THR HN 1617 1.074 1.531 0.553 + 116THR CA 1618 1.007 1.416 0.717 + 116THR HA 1619 1.046 1.324 0.758 + 116THR CB 1620 0.960 1.506 0.834 + 116THR HB 1621 0.885 1.450 0.896 + 116THR OG1 1622 0.901 1.628 0.789 + 116THR HG1 1623 0.818 1.600 0.748 + 116THR CG2 1624 1.077 1.542 0.926 + 116THR HG21 1625 1.151 1.606 0.872 + 116THR HG22 1626 1.128 1.450 0.961 + 116THR HG23 1627 1.040 1.598 1.014 + 116THR C 1628 0.881 1.378 0.643 + 116THR O 1629 0.832 1.452 0.556 + 117TYR N 1630 0.819 1.265 0.680 + 117TYR HN 1631 0.859 1.206 0.751 + 117TYR CA 1632 0.689 1.224 0.632 + 117TYR HA 1633 0.691 1.233 0.525 + 117TYR CB 1634 0.654 1.077 0.667 + 117TYR HB1 1635 0.555 1.048 0.626 + 117TYR HB2 1636 0.652 1.064 0.777 + 117TYR CG 1637 0.754 0.983 0.606 + 117TYR CD1 1638 0.778 0.980 0.468 + 117TYR HD1 1639 0.726 1.049 0.402 + 117TYR CE1 1640 0.868 0.887 0.414 + 117TYR HE1 1641 0.887 0.885 0.308 + 117TYR CZ 1642 0.932 0.795 0.497 + 117TYR OH 1643 1.020 0.700 0.442 + 117TYR HH 1644 1.042 0.635 0.511 + 117TYR CD2 1645 0.819 0.890 0.688 + 117TYR HD2 1646 0.798 0.888 0.794 + 117TYR CE2 1647 0.908 0.797 0.634 + 117TYR HE2 1648 0.956 0.724 0.699 + 117TYR C 1649 0.575 1.312 0.679 + 117TYR O 1650 0.585 1.387 0.777 + 118GLN N 1651 0.462 1.309 0.606 + 118GLN HN 1652 0.456 1.250 0.525 + 118GLN CA 1653 0.340 1.372 0.649 + 118GLN HA 1654 0.362 1.453 0.717 + 118GLN CB 1655 0.261 1.427 0.527 + 118GLN HB1 1656 0.237 1.342 0.459 + 118GLN HB2 1657 0.329 1.495 0.472 + 118GLN CG 1658 0.131 1.505 0.561 + 118GLN HG1 1659 0.058 1.438 0.610 + 118GLN HG2 1660 0.086 1.542 0.467 + 118GLN CD 1661 0.160 1.625 0.650 + 118GLN OE1 1662 0.211 1.728 0.603 + 118GLN NE2 1663 0.129 1.615 0.780 + 118GLN HE21 1664 0.083 1.533 0.814 + 118GLN HE22 1665 0.163 1.690 0.838 + 118GLN C 1666 0.254 1.271 0.724 + 118GLN O 1667 0.209 1.172 0.669 + 119GLU N 1668 0.229 1.300 0.853 + 119GLU HN 1669 0.269 1.380 0.896 + 119GLU CA 1670 0.147 1.217 0.939 + 119GLU HA 1671 0.153 1.113 0.907 + 119GLU CB 1672 0.191 1.229 1.087 + 119GLU HB1 1673 0.126 1.164 1.151 + 119GLU HB2 1674 0.178 1.334 1.120 + 119GLU CG 1675 0.338 1.188 1.112 + 119GLU HG1 1676 0.368 1.213 1.216 + 119GLU HG2 1677 0.407 1.237 1.041 + 119GLU CD 1678 0.359 1.037 1.099 + 119GLU OE1 1679 0.257 0.964 1.093 + 119GLU OE2 1680 0.477 0.998 1.100 + 119GLU C 1681 0.004 1.262 0.932 + 119GLU O 1682 -0.025 1.382 0.920 + 120PHE N 1683 -0.090 1.167 0.942 + 120PHE HN 1684 -0.062 1.070 0.941 + 120PHE CA 1685 -0.232 1.192 0.943 + 120PHE HA 1686 -0.251 1.298 0.957 + 120PHE CB 1687 -0.302 1.142 0.814 + 120PHE HB1 1688 -0.412 1.148 0.823 + 120PHE HB2 1689 -0.274 1.036 0.796 + 120PHE CG 1690 -0.260 1.222 0.694 + 120PHE CD1 1691 -0.140 1.193 0.625 + 120PHE HD1 1692 -0.074 1.116 0.663 + 120PHE CE1 1693 -0.109 1.259 0.506 + 120PHE HE1 1694 -0.018 1.233 0.454 + 120PHE CZ 1695 -0.196 1.357 0.455 + 120PHE HZ 1696 -0.172 1.408 0.363 + 120PHE CD2 1697 -0.346 1.320 0.641 + 120PHE HD2 1698 -0.439 1.340 0.692 + 120PHE CE2 1699 -0.314 1.388 0.523 + 120PHE HE2 1700 -0.382 1.462 0.483 + 120PHE C 1701 -0.294 1.120 1.060 + 120PHE O 1702 -0.275 1.002 1.080 + 121THR N 1703 -0.374 1.192 1.141 + 121THR HN 1704 -0.384 1.290 1.130 + 121THR CA 1705 -0.452 1.130 1.247 + 121THR HA 1706 -0.413 1.032 1.272 + 121THR CB 1707 -0.455 1.214 1.374 + 121THR HB 1708 -0.495 1.315 1.352 + 121THR OG1 1709 -0.322 1.227 1.423 + 121THR HG1 1710 -0.296 1.135 1.442 + 121THR CG2 1711 -0.539 1.148 1.484 + 121THR HG21 1712 -0.500 1.046 1.508 + 121THR HG22 1713 -0.646 1.139 1.455 + 121THR HG23 1714 -0.534 1.209 1.577 + 121THR C 1715 -0.591 1.110 1.194 + 121THR O 1716 -0.667 1.207 1.175 + 122LEU N 1717 -0.627 0.986 1.160 + 122LEU HN 1718 -0.565 0.909 1.177 + 122LEU CA 1719 -0.749 0.957 1.087 + 122LEU HA 1720 -0.762 1.032 1.010 + 122LEU CB 1721 -0.738 0.818 1.018 + 122LEU HB1 1722 -0.835 0.793 0.968 + 122LEU HB2 1723 -0.719 0.741 1.095 + 122LEU CG 1724 -0.628 0.807 0.910 + 122LEU HG 1725 -0.530 0.836 0.955 + 122LEU CD1 1726 -0.615 0.661 0.863 + 122LEU HD11 1727 -0.709 0.627 0.817 + 122LEU HD12 1728 -0.590 0.594 0.948 + 122LEU HD13 1729 -0.533 0.652 0.788 + 122LEU CD2 1730 -0.655 0.899 0.790 + 122LEU HD21 1731 -0.655 1.005 0.820 + 122LEU HD22 1732 -0.753 0.874 0.744 + 122LEU HD23 1733 -0.576 0.884 0.713 + 122LEU C 1734 -0.874 0.961 1.172 + 122LEU O 1735 -0.983 0.991 1.122 + 123LEU N 1736 -0.864 0.936 1.303 + 123LEU HN 1737 -0.775 0.919 1.345 + 123LEU CA 1738 -0.981 0.925 1.389 + 123LEU HA 1739 -1.048 0.855 1.339 + 123LEU CB 1740 -0.946 0.867 1.528 + 123LEU HB1 1741 -0.880 0.940 1.580 + 123LEU HB2 1742 -0.887 0.775 1.513 + 123LEU CG 1743 -1.067 0.834 1.618 + 123LEU HG 1744 -1.134 0.923 1.623 + 123LEU CD1 1745 -1.147 0.715 1.562 + 123LEU HD11 1746 -1.082 0.626 1.551 + 123LEU HD12 1747 -1.189 0.739 1.462 + 123LEU HD13 1748 -1.231 0.689 1.629 + 123LEU CD2 1749 -1.023 0.803 1.762 + 123LEU HD21 1750 -0.963 0.888 1.802 + 123LEU HD22 1751 -0.959 0.712 1.764 + 123LEU HD23 1752 -1.111 0.787 1.827 + 123LEU C 1753 -1.059 1.055 1.405 + 123LEU O 1754 -1.006 1.157 1.452 + 124GLY N 1755 -1.188 1.056 1.367 + 124GLY HN 1756 -1.230 0.974 1.325 + 124GLY CA 1757 -1.274 1.174 1.373 + 124GLY HA1 1758 -1.245 1.236 1.457 + 124GLY HA2 1759 -1.376 1.140 1.378 + 124GLY C 1760 -1.263 1.258 1.249 + 124GLY O 1761 -1.309 1.373 1.245 + 125ASN N 1762 -1.203 1.204 1.143 + 125ASN HN 1763 -1.173 1.108 1.147 + 125ASN CA 1764 -1.172 1.274 1.021 + 125ASN HA 1765 -1.235 1.361 1.012 + 125ASN CB 1766 -1.022 1.315 1.013 + 125ASN HB1 1767 -1.001 1.366 0.916 + 125ASN HB2 1768 -0.957 1.226 1.019 + 125ASN CG 1769 -0.986 1.415 1.122 + 125ASN OD1 1770 -1.017 1.533 1.113 + 125ASN ND2 1771 -0.909 1.370 1.224 + 125ASN HD21 1772 -0.873 1.276 1.222 + 125ASN HD22 1773 -0.893 1.428 1.301 + 125ASN C 1774 -1.208 1.183 0.904 + 125ASN O 1775 -1.238 1.066 0.919 + 126GLU N 1776 -1.208 1.242 0.783 + 126GLU HN 1777 -1.185 1.338 0.772 + 126GLU CA 1778 -1.236 1.169 0.662 + 126GLU HA 1779 -1.228 1.063 0.680 + 126GLU CB 1780 -1.378 1.204 0.607 + 126GLU HB1 1781 -1.450 1.191 0.691 + 126GLU HB2 1782 -1.405 1.129 0.529 + 126GLU CG 1783 -1.391 1.346 0.546 + 126GLU HG1 1784 -1.332 1.352 0.453 + 126GLU HG2 1785 -1.352 1.420 0.618 + 126GLU CD 1786 -1.534 1.388 0.513 + 126GLU OE1 1787 -1.632 1.318 0.544 + 126GLU OE2 1788 -1.546 1.502 0.455 + 126GLU C 1789 -1.130 1.204 0.561 + 126GLU O 1790 -1.061 1.308 0.571 + 127PHE N 1791 -1.112 1.117 0.462 + 127PHE HN 1792 -1.173 1.036 0.457 + 127PHE CA 1793 -1.013 1.128 0.359 + 127PHE HA 1794 -0.971 1.228 0.358 + 127PHE CB 1795 -0.901 1.023 0.382 + 127PHE HB1 1796 -0.941 0.920 0.373 + 127PHE HB2 1797 -0.861 1.035 0.484 + 127PHE CG 1798 -0.787 1.040 0.284 + 127PHE CD1 1799 -0.680 1.125 0.315 + 127PHE HD1 1800 -0.680 1.179 0.408 + 127PHE CE1 1801 -0.571 1.137 0.228 + 127PHE HE1 1802 -0.487 1.201 0.254 + 127PHE CZ 1803 -0.569 1.064 0.109 + 127PHE HZ 1804 -0.484 1.072 0.041 + 127PHE CD2 1805 -0.784 0.967 0.164 + 127PHE HD2 1806 -0.865 0.900 0.140 + 127PHE CE2 1807 -0.676 0.981 0.076 + 127PHE HE2 1808 -0.674 0.924 -0.016 + 127PHE C 1809 -1.085 1.107 0.226 + 127PHE O 1810 -1.158 1.012 0.208 + 128SER N 1811 -1.065 1.203 0.133 + 128SER HN 1812 -1.002 1.278 0.151 + 128SER CA 1813 -1.126 1.202 0.002 + 128SER HA 1814 -1.181 1.111 -0.015 + 128SER CB 1815 -1.222 1.324 -0.017 + 128SER HB1 1816 -1.167 1.417 0.011 + 128SER HB2 1817 -1.306 1.312 0.055 + 128SER OG 1818 -1.276 1.339 -0.149 + 128SER HG1 1819 -1.201 1.344 -0.211 + 128SER C 1820 -1.016 1.210 -0.101 + 128SER O 1821 -0.917 1.281 -0.082 + 129PHE N 1822 -1.031 1.138 -0.213 + 129PHE HN 1823 -1.108 1.075 -0.226 + 129PHE CA 1824 -0.937 1.147 -0.323 + 129PHE HA 1825 -0.909 1.250 -0.336 + 129PHE CB 1826 -0.808 1.061 -0.302 + 129PHE HB1 1827 -0.759 1.091 -0.207 + 129PHE HB2 1828 -0.737 1.081 -0.385 + 129PHE CG 1829 -0.835 0.912 -0.295 + 129PHE CD1 1830 -0.896 0.856 -0.182 + 129PHE HD1 1831 -0.923 0.919 -0.099 + 129PHE CE1 1832 -0.926 0.719 -0.178 + 129PHE HE1 1833 -0.978 0.678 -0.093 + 129PHE CZ 1834 -0.893 0.637 -0.286 + 129PHE HZ 1835 -0.920 0.533 -0.285 + 129PHE CD2 1836 -0.798 0.828 -0.402 + 129PHE HD2 1837 -0.749 0.869 -0.489 + 129PHE CE2 1838 -0.827 0.691 -0.397 + 129PHE HE2 1839 -0.800 0.626 -0.479 + 129PHE C 1840 -1.013 1.106 -0.448 + 129PHE O 1841 -1.112 1.034 -0.443 + 130ASP N 1842 -0.967 1.156 -0.565 + 130ASP HN 1843 -0.887 1.215 -0.567 + 130ASP CA 1844 -1.013 1.111 -0.694 + 130ASP HA 1845 -1.109 1.062 -0.684 + 130ASP CB 1846 -1.020 1.224 -0.802 + 130ASP HB1 1847 -1.050 1.178 -0.897 + 130ASP HB2 1848 -0.919 1.269 -0.812 + 130ASP CG 1849 -1.119 1.337 -0.778 + 130ASP OD1 1850 -1.200 1.337 -0.685 + 130ASP OD2 1851 -1.115 1.430 -0.867 + 130ASP C 1852 -0.913 1.006 -0.744 + 130ASP O 1853 -0.792 1.014 -0.717 + 131VAL N 1854 -0.959 0.907 -0.821 + 131VAL HN 1855 -1.057 0.897 -0.839 + 131VAL CA 1856 -0.872 0.802 -0.872 + 131VAL HA 1857 -0.773 0.844 -0.888 + 131VAL CB 1858 -0.857 0.686 -0.773 + 131VAL HB 1859 -0.826 0.731 -0.676 + 131VAL CG1 1860 -0.992 0.614 -0.750 + 131VAL HG11 1861 -1.026 0.561 -0.841 + 131VAL HG12 1862 -1.071 0.685 -0.717 + 131VAL HG13 1863 -0.980 0.538 -0.669 + 131VAL CG2 1864 -0.746 0.589 -0.816 + 131VAL HG21 1865 -0.650 0.643 -0.830 + 131VAL HG22 1866 -0.771 0.537 -0.911 + 131VAL HG23 1867 -0.731 0.512 -0.738 + 131VAL C 1868 -0.922 0.758 -1.008 + 131VAL O 1869 -1.041 0.757 -1.036 + 132ASP N 1870 -0.828 0.726 -1.099 + 132ASP HN 1871 -0.731 0.732 -1.073 + 132ASP CA 1872 -0.854 0.670 -1.230 + 132ASP HA 1873 -0.960 0.655 -1.244 + 132ASP CB 1874 -0.798 0.762 -1.342 + 132ASP HB1 1875 -0.689 0.775 -1.325 + 132ASP HB2 1876 -0.845 0.862 -1.335 + 132ASP CG 1877 -0.816 0.710 -1.485 + 132ASP OD1 1878 -0.901 0.623 -1.511 + 132ASP OD2 1879 -0.744 0.765 -1.574 + 132ASP C 1880 -0.786 0.534 -1.230 + 132ASP O 1881 -0.664 0.523 -1.213 + 133VAL N 1882 -0.866 0.427 -1.246 + 133VAL HN 1883 -0.964 0.439 -1.258 + 133VAL CA 1884 -0.819 0.289 -1.240 + 133VAL HA 1885 -0.713 0.286 -1.220 + 133VAL CB 1886 -0.892 0.210 -1.131 + 133VAL HB 1887 -0.859 0.103 -1.134 + 133VAL CG1 1888 -0.854 0.266 -0.992 + 133VAL HG11 1889 -0.893 0.368 -0.979 + 133VAL HG12 1890 -0.744 0.267 -0.980 + 133VAL HG13 1891 -0.897 0.201 -0.913 + 133VAL CG2 1892 -1.045 0.214 -1.153 + 133VAL HG21 1893 -1.072 0.175 -1.252 + 133VAL HG22 1894 -1.085 0.317 -1.141 + 133VAL HG23 1895 -1.094 0.151 -1.077 + 133VAL C 1896 -0.841 0.223 -1.375 + 133VAL O 1897 -0.827 0.101 -1.390 + 134SER N 1898 -0.873 0.301 -1.479 + 134SER HN 1899 -0.879 0.401 -1.466 + 134SER CA 1900 -0.916 0.251 -1.609 + 134SER HA 1901 -0.998 0.182 -1.590 + 134SER CB 1902 -0.968 0.363 -1.703 + 134SER HB1 1903 -1.054 0.412 -1.652 + 134SER HB2 1904 -1.006 0.317 -1.797 + 134SER OG 1905 -0.871 0.463 -1.734 + 134SER HG1 1906 -0.866 0.522 -1.655 + 134SER C 1907 -0.811 0.170 -1.683 + 134SER O 1908 -0.844 0.081 -1.763 + 135GLN N 1909 -0.683 0.200 -1.659 + 135GLN HN 1910 -0.662 0.271 -1.592 + 135GLN CA 1911 -0.570 0.137 -1.724 + 135GLN HA 1912 -0.603 0.093 -1.818 + 135GLN CB 1913 -0.459 0.242 -1.752 + 135GLN HB1 1914 -0.376 0.192 -1.807 + 135GLN HB2 1915 -0.419 0.279 -1.656 + 135GLN CG 1916 -0.504 0.364 -1.835 + 135GLN HG1 1917 -0.416 0.426 -1.861 + 135GLN HG2 1918 -0.572 0.427 -1.774 + 135GLN CD 1919 -0.573 0.324 -1.967 + 135GLN OE1 1920 -0.513 0.266 -2.057 + 135GLN NE2 1921 -0.703 0.360 -1.979 + 135GLN HE21 1922 -0.750 0.399 -1.901 + 135GLN HE22 1923 -0.748 0.329 -2.063 + 135GLN C 1924 -0.513 0.023 -1.641 + 135GLN O 1925 -0.406 -0.027 -1.671 + 136LEU N 1926 -0.585 -0.022 -1.536 + 136LEU HN 1927 -0.672 0.021 -1.510 + 136LEU CA 1928 -0.544 -0.134 -1.454 + 136LEU HA 1929 -0.440 -0.157 -1.471 + 136LEU CB 1930 -0.558 -0.102 -1.302 + 136LEU HB1 1931 -0.525 -0.191 -1.243 + 136LEU HB2 1932 -0.666 -0.083 -1.279 + 136LEU CG 1933 -0.479 0.020 -1.252 + 136LEU HG 1934 -0.510 0.110 -1.309 + 136LEU CD1 1935 -0.511 0.044 -1.104 + 136LEU HD11 1936 -0.481 -0.045 -1.043 + 136LEU HD12 1937 -0.620 0.060 -1.089 + 136LEU HD13 1938 -0.457 0.132 -1.065 + 136LEU CD2 1939 -0.327 0.001 -1.271 + 136LEU HD21 1940 -0.302 -0.006 -1.379 + 136LEU HD22 1941 -0.293 -0.091 -1.220 + 136LEU HD23 1942 -0.273 0.088 -1.229 + 136LEU C 1943 -0.631 -0.255 -1.485 + 136LEU O 1944 -0.750 -0.257 -1.450 + 137PRO N 1945 -0.582 -0.360 -1.550 + 137PRO CD 1946 -0.456 -0.361 -1.625 + 137PRO HD1 1947 -0.369 -0.345 -1.558 + 137PRO HD2 1948 -0.459 -0.283 -1.704 + 137PRO CA 1949 -0.660 -0.482 -1.571 + 137PRO HA 1950 -0.766 -0.461 -1.579 + 137PRO CB 1951 -0.597 -0.537 -1.700 + 137PRO HB1 1952 -0.640 -0.484 -1.787 + 137PRO HB2 1953 -0.612 -0.646 -1.716 + 137PRO CG 1954 -0.449 -0.500 -1.689 + 137PRO HG1 1955 -0.397 -0.570 -1.620 + 137PRO HG2 1956 -0.397 -0.500 -1.787 + 137PRO C 1957 -0.638 -0.576 -1.453 + 137PRO O 1958 -0.587 -0.535 -1.350 + 138CYS N 1959 -0.676 -0.705 -1.470 + 138CYS HN 1960 -0.717 -0.734 -1.554 + 138CYS CA 1961 -0.653 -0.811 -1.373 + 138CYS HA 1962 -0.704 -0.785 -1.281 + 138CYS CB 1963 -0.705 -0.947 -1.427 + 138CYS HB1 1964 -0.687 -1.026 -1.350 + 138CYS HB2 1965 -0.646 -0.974 -1.518 + 138CYS SG 1966 -0.881 -0.947 -1.471 + 138CYS C 1967 -0.506 -0.832 -1.341 + 138CYS O 1968 -0.421 -0.831 -1.431 + 139GLY N 1969 -0.474 -0.854 -1.212 + 139GLY HN 1970 -0.549 -0.860 -1.144 + 139GLY CA 1971 -0.339 -0.885 -1.167 + 139GLY HA1 1972 -0.281 -0.924 -1.249 + 139GLY HA2 1973 -0.347 -0.956 -1.086 + 139GLY C 1974 -0.260 -0.767 -1.117 + 139GLY O 1975 -0.150 -0.782 -1.067 + 140LEU N 1976 -0.317 -0.646 -1.130 + 140LEU HN 1977 -0.408 -0.640 -1.170 + 140LEU CA 1978 -0.255 -0.523 -1.088 + 140LEU HA 1979 -0.155 -0.542 -1.051 + 140LEU CB 1980 -0.248 -0.416 -1.201 + 140LEU HB1 1981 -0.231 -0.315 -1.155 + 140LEU HB2 1982 -0.344 -0.412 -1.255 + 140LEU CG 1983 -0.131 -0.433 -1.301 + 140LEU HG 1984 -0.037 -0.448 -1.241 + 140LEU CD1 1985 -0.146 -0.555 -1.393 + 140LEU HD11 1986 -0.243 -0.551 -1.448 + 140LEU HD12 1987 -0.142 -0.649 -1.335 + 140LEU HD13 1988 -0.063 -0.557 -1.467 + 140LEU CD2 1989 -0.113 -0.305 -1.383 + 140LEU HD21 1990 -0.085 -0.220 -1.317 + 140LEU HD22 1991 -0.207 -0.279 -1.436 + 140LEU HD23 1992 -0.033 -0.319 -1.458 + 140LEU C 1993 -0.333 -0.466 -0.973 + 140LEU O 1994 -0.452 -0.495 -0.955 + 141ASN N 1995 -0.268 -0.383 -0.891 + 141ASN HN 1996 -0.169 -0.366 -0.903 + 141ASN CA 1997 -0.331 -0.316 -0.780 + 141ASN HA 1998 -0.437 -0.302 -0.801 + 141ASN CB 1999 -0.315 -0.403 -0.653 + 141ASN HB1 2000 -0.207 -0.424 -0.635 + 141ASN HB2 2001 -0.367 -0.499 -0.673 + 141ASN CG 2002 -0.376 -0.344 -0.526 + 141ASN OD1 2003 -0.436 -0.236 -0.525 + 141ASN ND2 2004 -0.361 -0.418 -0.414 + 141ASN HD21 2005 -0.395 -0.381 -0.328 + 141ASN HD22 2006 -0.310 -0.504 -0.419 + 141ASN C 2007 -0.268 -0.178 -0.771 + 141ASN O 2008 -0.149 -0.163 -0.752 + 142GLY N 2009 -0.352 -0.074 -0.789 + 142GLY HN 2010 -0.449 -0.091 -0.806 + 142GLY CA 2011 -0.316 0.063 -0.755 + 142GLY HA1 2012 -0.363 0.128 -0.826 + 142GLY HA2 2013 -0.208 0.075 -0.749 + 142GLY C 2014 -0.375 0.091 -0.621 + 142GLY O 2015 -0.496 0.102 -0.607 + 143ALA N 2016 -0.289 0.106 -0.519 + 143ALA HN 2017 -0.191 0.105 -0.533 + 143ALA CA 2018 -0.333 0.113 -0.381 + 143ALA HA 2019 -0.440 0.098 -0.376 + 143ALA CB 2020 -0.266 0.004 -0.296 + 143ALA HB1 2021 -0.156 0.015 -0.295 + 143ALA HB2 2022 -0.290 -0.097 -0.338 + 143ALA HB3 2023 -0.303 0.006 -0.191 + 143ALA C 2024 -0.303 0.249 -0.323 + 143ALA O 2025 -0.207 0.319 -0.360 + 144LEU N 2026 -0.389 0.292 -0.229 + 144LEU HN 2027 -0.462 0.230 -0.199 + 144LEU CA 2028 -0.369 0.411 -0.151 + 144LEU HA 2029 -0.264 0.439 -0.153 + 144LEU CB 2030 -0.457 0.530 -0.200 + 144LEU HB1 2031 -0.564 0.501 -0.199 + 144LEU HB2 2032 -0.428 0.547 -0.306 + 144LEU CG 2033 -0.438 0.663 -0.123 + 144LEU HG 2034 -0.331 0.669 -0.093 + 144LEU CD1 2035 -0.469 0.782 -0.215 + 144LEU HD11 2036 -0.575 0.779 -0.246 + 144LEU HD12 2037 -0.406 0.779 -0.306 + 144LEU HD13 2038 -0.449 0.878 -0.162 + 144LEU CD2 2039 -0.526 0.673 0.003 + 144LEU HD21 2040 -0.504 0.592 0.076 + 144LEU HD22 2041 -0.634 0.666 -0.024 + 144LEU HD23 2042 -0.508 0.769 0.055 + 144LEU C 2043 -0.403 0.371 -0.010 + 144LEU O 2044 -0.511 0.318 0.016 + 145TYR N 2045 -0.312 0.394 0.085 + 145TYR HN 2046 -0.225 0.441 0.066 + 145TYR CA 2047 -0.326 0.335 0.215 + 145TYR HA 2048 -0.428 0.346 0.248 + 145TYR CB 2049 -0.293 0.182 0.214 + 145TYR HB1 2050 -0.360 0.131 0.142 + 145TYR HB2 2051 -0.312 0.135 0.313 + 145TYR CG 2052 -0.152 0.149 0.174 + 145TYR CD1 2053 -0.112 0.154 0.040 + 145TYR HD1 2054 -0.182 0.185 -0.036 + 145TYR CE1 2055 0.017 0.114 0.002 + 145TYR HE1 2056 0.047 0.119 -0.101 + 145TYR CZ 2057 0.105 0.063 0.099 + 145TYR OH 2058 0.232 0.016 0.063 + 145TYR HH 2059 0.264 -0.035 0.140 + 145TYR CD2 2060 -0.063 0.098 0.270 + 145TYR HD2 2061 -0.096 0.084 0.372 + 145TYR CE2 2062 0.065 0.055 0.233 + 145TYR HE2 2063 0.130 0.012 0.308 + 145TYR C 2064 -0.243 0.413 0.314 + 145TYR O 2065 -0.169 0.504 0.279 + 146PHE N 2066 -0.261 0.383 0.444 + 146PHE HN 2067 -0.322 0.307 0.468 + 146PHE CA 2068 -0.187 0.444 0.551 + 146PHE HA 2069 -0.107 0.505 0.511 + 146PHE CB 2070 -0.276 0.528 0.646 + 146PHE HB1 2071 -0.218 0.562 0.734 + 146PHE HB2 2072 -0.361 0.467 0.683 + 146PHE CG 2073 -0.330 0.650 0.579 + 146PHE CD1 2074 -0.261 0.772 0.591 + 146PHE HD1 2075 -0.167 0.775 0.644 + 146PHE CE1 2076 -0.313 0.889 0.535 + 146PHE HE1 2077 -0.258 0.980 0.542 + 146PHE CZ 2078 -0.435 0.886 0.468 + 146PHE HZ 2079 -0.475 0.976 0.424 + 146PHE CD2 2080 -0.454 0.648 0.512 + 146PHE HD2 2081 -0.507 0.555 0.505 + 146PHE CE2 2082 -0.506 0.765 0.456 + 146PHE HE2 2083 -0.601 0.763 0.405 + 146PHE C 2084 -0.123 0.336 0.635 + 146PHE O 2085 -0.179 0.229 0.653 + 147VAL N 2086 -0.005 0.365 0.693 + 147VAL HN 2087 0.040 0.452 0.676 + 147VAL CA 2088 0.066 0.272 0.779 + 147VAL HA 2089 -0.003 0.201 0.822 + 147VAL CB 2090 0.176 0.193 0.707 + 147VAL HB 2091 0.238 0.137 0.781 + 147VAL CG1 2092 0.114 0.087 0.615 + 147VAL HG11 2093 0.056 0.134 0.533 + 147VAL HG12 2094 0.046 0.020 0.671 + 147VAL HG13 2095 0.193 0.024 0.568 + 147VAL CG2 2096 0.267 0.287 0.627 + 147VAL HG21 2097 0.314 0.364 0.692 + 147VAL HG22 2098 0.209 0.339 0.548 + 147VAL HG23 2099 0.348 0.229 0.578 + 147VAL C 2100 0.127 0.350 0.893 + 147VAL O 2101 0.162 0.467 0.880 + 148SER N 2102 0.138 0.289 1.013 + 148SER HN 2103 0.105 0.194 1.022 + 148SER CA 2104 0.196 0.354 1.129 + 148SER HA 2105 0.168 0.458 1.128 + 148SER CB 2106 0.146 0.296 1.264 + 148SER HB1 2107 0.202 0.340 1.349 + 148SER HB2 2108 0.163 0.185 1.264 + 148SER OG 2109 0.007 0.322 1.285 + 148SER HG1 2110 -0.004 0.417 1.279 + 148SER C 2111 0.349 0.352 1.130 + 148SER O 2112 0.412 0.289 1.214 + 149MET N 2113 0.410 0.427 1.036 + 149MET HN 2114 0.354 0.478 0.971 + 149MET CA 2115 0.553 0.449 1.028 + 149MET HA 2116 0.603 0.359 1.059 + 149MET CB 2117 0.598 0.483 0.883 + 149MET HB1 2118 0.705 0.515 0.883 + 149MET HB2 2119 0.537 0.568 0.846 + 149MET CG 2120 0.588 0.365 0.785 + 149MET HG1 2121 0.492 0.311 0.804 + 149MET HG2 2122 0.669 0.292 0.807 + 149MET SD 2123 0.593 0.413 0.609 + 149MET CE 2124 0.757 0.488 0.603 + 149MET HE1 2125 0.836 0.416 0.634 + 149MET HE2 2126 0.763 0.576 0.671 + 149MET HE3 2127 0.781 0.524 0.501 + 149MET C 2128 0.598 0.559 1.122 + 149MET O 2129 0.518 0.635 1.177 + 150ASP N 2130 0.730 0.570 1.145 + 150ASP HN 2131 0.795 0.505 1.105 + 150ASP CA 2132 0.787 0.682 1.216 + 150ASP HA 2133 0.716 0.717 1.290 + 150ASP CB 2134 0.919 0.641 1.287 + 150ASP HB1 2135 0.960 0.728 1.342 + 150ASP HB2 2136 0.994 0.611 1.211 + 150ASP CG 2137 0.907 0.526 1.388 + 150ASP OD1 2138 0.806 0.517 1.464 + 150ASP OD2 2139 1.005 0.452 1.405 + 150ASP C 2140 0.814 0.796 1.117 + 150ASP O 2141 0.862 0.774 1.005 + 151ALA N 2142 0.788 0.923 1.156 + 151ALA HN 2143 0.743 0.936 1.243 + 151ALA CA 2144 0.794 1.041 1.070 + 151ALA HA 2145 0.721 1.026 0.991 + 151ALA CB 2146 0.755 1.168 1.150 + 151ALA HB1 2147 0.831 1.190 1.228 + 151ALA HB2 2148 0.657 1.152 1.198 + 151ALA HB3 2149 0.747 1.255 1.081 + 151ALA C 2150 0.929 1.068 1.006 + 151ALA O 2151 0.939 1.123 0.896 + 152ASP N 2152 1.038 1.033 1.076 + 152ASP HN 2153 1.030 0.984 1.163 + 152ASP CA 2154 1.173 1.060 1.034 + 152ASP HA 2155 1.173 1.142 0.964 + 152ASP CB 2156 1.259 1.099 1.159 + 152ASP HB1 2157 1.211 1.186 1.208 + 152ASP HB2 2158 1.361 1.128 1.125 + 152ASP CG 2159 1.277 0.990 1.264 + 152ASP OD1 2160 1.211 0.884 1.253 + 152ASP OD2 2161 1.358 1.010 1.359 + 152ASP C 2162 1.232 0.940 0.959 + 152ASP O 2163 1.344 0.946 0.909 + 153GLY N 2164 1.156 0.830 0.946 + 153GLY HN 2165 1.062 0.829 0.984 + 153GLY CA 2166 1.200 0.707 0.881 + 153GLY HA1 2167 1.263 0.732 0.797 + 153GLY HA2 2168 1.111 0.652 0.852 + 153GLY C 2169 1.279 0.618 0.973 + 153GLY O 2170 1.339 0.521 0.929 + 154GLY N 2171 1.279 0.649 1.104 + 154GLY HN 2172 1.233 0.733 1.137 + 154GLY CA 2173 1.341 0.567 1.208 + 154GLY HA1 2174 1.348 0.464 1.175 + 154GLY HA2 2175 1.279 0.577 1.296 + 154GLY C 2176 1.480 0.611 1.247 + 154GLY O 2177 1.553 0.539 1.312 + 155VAL N 2178 1.521 0.733 1.206 + 155VAL HN 2179 1.457 0.791 1.156 + 155VAL CA 2180 1.653 0.789 1.234 + 155VAL HA 2181 1.728 0.719 1.198 + 155VAL CB 2182 1.674 0.923 1.163 + 155VAL HB 2183 1.593 0.993 1.193 + 155VAL CG1 2184 1.811 0.986 1.196 + 155VAL HG11 2185 1.893 0.915 1.170 + 155VAL HG12 2186 1.821 1.012 1.303 + 155VAL HG13 2187 1.826 1.079 1.136 + 155VAL CG2 2188 1.665 0.899 1.011 + 155VAL HG21 2189 1.566 0.858 0.983 + 155VAL HG22 2190 1.744 0.828 0.979 + 155VAL HG23 2191 1.679 0.995 0.956 + 155VAL C 2192 1.681 0.805 1.383 + 155VAL O 2193 1.786 0.771 1.434 + 156SER N 2194 1.582 0.859 1.458 + 156SER HN 2195 1.497 0.891 1.415 + 156SER CA 2196 1.592 0.876 1.602 + 156SER HA 2197 1.682 0.934 1.621 + 156SER CB 2198 1.471 0.954 1.659 + 156SER HB1 2199 1.472 1.057 1.615 + 156SER HB2 2200 1.479 0.965 1.770 + 156SER OG 2201 1.346 0.894 1.624 + 156SER HG1 2202 1.329 0.917 1.531 + 156SER C 2203 1.610 0.748 1.684 + 156SER O 2204 1.691 0.742 1.775 + 157LYS N 2205 1.532 0.643 1.650 + 157LYS HN 2206 1.466 0.654 1.577 + 157LYS CA 2207 1.538 0.513 1.714 + 157LYS HA 2208 1.539 0.528 1.822 + 157LYS CB 2209 1.414 0.428 1.676 + 157LYS HB1 2210 1.424 0.326 1.719 + 157LYS HB2 2211 1.410 0.419 1.565 + 157LYS CG 2212 1.281 0.485 1.725 + 157LYS HG1 2213 1.266 0.588 1.685 + 157LYS HG2 2214 1.282 0.493 1.837 + 157LYS CD 2215 1.163 0.398 1.681 + 157LYS HD1 2216 1.178 0.294 1.720 + 157LYS HD2 2217 1.165 0.392 1.570 + 157LYS CE 2218 1.027 0.451 1.727 + 157LYS HE1 2219 1.011 0.555 1.689 + 157LYS HE2 2220 1.020 0.452 1.838 + 157LYS NZ 2221 0.918 0.368 1.673 + 157LYS HZ1 2222 0.932 0.268 1.700 + 157LYS HZ2 2223 0.918 0.381 1.568 + 157LYS HZ3 2224 0.827 0.403 1.708 + 157LYS C 2225 1.663 0.433 1.681 + 157LYS O 2226 1.719 0.361 1.763 + 158TYR N 2227 1.708 0.447 1.554 + 158TYR HN 2228 1.663 0.509 1.490 + 158TYR CA 2229 1.814 0.365 1.498 + 158TYR HA 2230 1.856 0.301 1.574 + 158TYR CB 2231 1.758 0.273 1.385 + 158TYR HB1 2232 1.833 0.198 1.356 + 158TYR HB2 2233 1.732 0.334 1.295 + 158TYR CG 2234 1.631 0.203 1.430 + 158TYR CD1 2235 1.633 0.119 1.542 + 158TYR HD1 2236 1.725 0.101 1.594 + 158TYR CE1 2237 1.513 0.064 1.592 + 158TYR HE1 2238 1.515 0.003 1.681 + 158TYR CZ 2239 1.391 0.090 1.528 + 158TYR OH 2240 1.270 0.038 1.577 + 158TYR HH 2241 1.203 0.052 1.507 + 158TYR CD2 2242 1.509 0.225 1.364 + 158TYR HD2 2243 1.506 0.289 1.277 + 158TYR CE2 2244 1.390 0.170 1.413 + 158TYR HE2 2245 1.296 0.191 1.363 + 158TYR C 2246 1.923 0.455 1.443 + 158TYR O 2247 1.912 0.499 1.324 + 159PRO N 2248 2.033 0.484 1.511 + 159PRO CD 2249 2.044 0.459 1.656 + 159PRO HD1 2250 2.097 0.362 1.670 + 159PRO HD2 2251 1.946 0.457 1.708 + 159PRO CA 2252 2.126 0.589 1.469 + 159PRO HA 2253 2.069 0.677 1.444 + 159PRO CB 2254 2.218 0.608 1.591 + 159PRO HB1 2255 2.259 0.711 1.595 + 159PRO HB2 2256 2.302 0.535 1.589 + 159PRO CG 2257 2.126 0.576 1.709 + 159PRO HG1 2258 2.179 0.554 1.803 + 159PRO HG2 2259 2.058 0.663 1.726 + 159PRO C 2260 2.211 0.552 1.349 + 159PRO O 2261 2.278 0.639 1.292 + 160THR N 2262 2.215 0.423 1.311 + 160THR HN 2263 2.163 0.354 1.360 + 160THR CA 2264 2.288 0.373 1.195 + 160THR HA 2265 2.382 0.426 1.188 + 160THR CB 2266 2.316 0.224 1.203 + 160THR HB 2267 2.342 0.180 1.104 + 160THR OG1 2268 2.206 0.154 1.260 + 160THR HG1 2269 2.169 0.101 1.187 + 160THR CG2 2270 2.437 0.202 1.296 + 160THR HG21 2271 2.414 0.237 1.399 + 160THR HG22 2272 2.525 0.257 1.258 + 160THR HG23 2273 2.462 0.094 1.301 + 160THR C 2274 2.213 0.402 1.066 + 160THR O 2275 2.270 0.402 0.957 + 161ASN N 2276 2.083 0.435 1.078 + 161ASN HN 2277 2.040 0.440 1.168 + 161ASN CA 2278 2.007 0.493 0.971 + 161ASN HA 2279 2.041 0.453 0.876 + 161ASN CB 2280 1.856 0.461 0.990 + 161ASN HB1 2281 1.820 0.507 1.085 + 161ASN HB2 2282 1.843 0.352 0.998 + 161ASN CG 2283 1.772 0.511 0.874 + 161ASN OD1 2284 1.823 0.550 0.768 + 161ASN ND2 2285 1.638 0.514 0.894 + 161ASN HD21 2286 1.579 0.535 0.817 + 161ASN HD22 2287 1.600 0.491 0.984 + 161ASN C 2288 2.030 0.643 0.972 + 161ASN O 2289 1.990 0.714 1.064 + 162THR N 2290 2.097 0.696 0.869 + 162THR HN 2291 2.135 0.637 0.799 + 162THR CA 2292 2.121 0.839 0.853 + 162THR HA 2293 2.068 0.894 0.930 + 162THR CB 2294 2.269 0.878 0.862 + 162THR HB 2295 2.281 0.988 0.841 + 162THR OG1 2296 2.352 0.804 0.773 + 162THR HG1 2297 2.430 0.860 0.765 + 162THR CG2 2298 2.319 0.850 1.004 + 162THR HG21 2299 2.313 0.742 1.028 + 162THR HG22 2300 2.257 0.905 1.078 + 162THR HG23 2301 2.424 0.883 1.015 + 162THR C 2302 2.064 0.885 0.722 + 162THR O 2303 2.096 0.993 0.672 + 163ALA N 2304 1.977 0.803 0.661 + 163ALA HN 2305 1.947 0.718 0.706 + 163ALA CA 2306 1.917 0.832 0.533 + 163ALA HA 2307 1.972 0.910 0.482 + 163ALA CB 2308 1.919 0.703 0.449 + 163ALA HB1 2309 1.849 0.627 0.490 + 163ALA HB2 2310 2.021 0.660 0.447 + 163ALA HB3 2311 1.890 0.725 0.344 + 163ALA C 2312 1.775 0.881 0.553 + 163ALA O 2313 1.730 0.977 0.487 + 164GLY N 2314 1.703 0.821 0.649 + 164GLY HN 2315 1.741 0.740 0.695 + 164GLY CA 2316 1.570 0.860 0.691 + 164GLY HA1 2317 1.579 0.959 0.734 + 164GLY HA2 2318 1.535 0.787 0.762 + 164GLY C 2319 1.464 0.870 0.585 + 164GLY O 2320 1.470 0.806 0.478 + 165ALA N 2321 1.362 0.952 0.612 + 165ALA HN 2322 1.359 0.997 0.701 + 165ALA CA 2323 1.245 0.971 0.528 + 165ALA HA 2324 1.198 0.874 0.516 + 165ALA CB 2325 1.148 1.068 0.597 + 165ALA HB1 2326 1.194 1.168 0.608 + 165ALA HB2 2327 1.120 1.029 0.697 + 165ALA HB3 2328 1.054 1.077 0.538 + 165ALA C 2329 1.278 1.020 0.387 + 165ALA O 2330 1.210 0.985 0.290 + 166LYS N 2331 1.387 1.098 0.373 + 166LYS HN 2332 1.443 1.115 0.453 + 166LYS CA 2333 1.437 1.151 0.246 + 166LYS HA 2334 1.357 1.207 0.200 + 166LYS CB 2335 1.559 1.244 0.272 + 166LYS HB1 2336 1.640 1.185 0.320 + 166LYS HB2 2337 1.526 1.322 0.344 + 166LYS CG 2338 1.611 1.313 0.144 + 166LYS HG1 2339 1.523 1.354 0.090 + 166LYS HG2 2340 1.657 1.236 0.077 + 166LYS CD 2341 1.713 1.425 0.170 + 166LYS HD1 2342 1.804 1.380 0.218 + 166LYS HD2 2343 1.667 1.497 0.242 + 166LYS CE 2344 1.754 1.499 0.041 + 166LYS HE1 2345 1.663 1.546 -0.004 + 166LYS HE2 2346 1.797 1.428 -0.032 + 166LYS NZ 2347 1.854 1.606 0.066 + 166LYS HZ1 2348 1.942 1.567 0.106 + 166LYS HZ2 2349 1.818 1.677 0.133 + 166LYS HZ3 2350 1.878 1.656 -0.023 + 166LYS C 2351 1.475 1.042 0.147 + 166LYS O 2352 1.467 1.059 0.025 + 167TYR N 2353 1.520 0.925 0.195 + 167TYR HN 2354 1.526 0.910 0.294 + 167TYR CA 2355 1.554 0.814 0.109 + 167TYR HA 2356 1.541 0.842 0.005 + 167TYR CB 2357 1.701 0.770 0.125 + 167TYR HB1 2358 1.722 0.676 0.069 + 167TYR HB2 2359 1.721 0.752 0.233 + 167TYR CG 2360 1.795 0.877 0.074 + 167TYR CD1 2361 1.851 0.867 -0.054 + 167TYR HD1 2362 1.828 0.783 -0.117 + 167TYR CE1 2363 1.937 0.967 -0.103 + 167TYR HE1 2364 1.980 0.958 -0.202 + 167TYR CZ 2365 1.966 1.079 -0.024 + 167TYR OH 2366 2.051 1.179 -0.075 + 167TYR HH 2367 2.094 1.142 -0.152 + 167TYR CD2 2368 1.829 0.988 0.153 + 167TYR HD2 2369 1.786 0.997 0.252 + 167TYR CE2 2370 1.913 1.089 0.105 + 167TYR HE2 2371 1.938 1.174 0.166 + 167TYR C 2372 1.457 0.699 0.127 + 167TYR O 2373 1.485 0.585 0.090 + 168GLY N 2374 1.336 0.727 0.182 + 168GLY HN 2375 1.316 0.820 0.213 + 168GLY CA 2376 1.225 0.633 0.184 + 168GLY HA1 2377 1.213 0.591 0.086 + 168GLY HA2 2378 1.137 0.687 0.216 + 168GLY C 2379 1.242 0.517 0.278 + 168GLY O 2380 1.198 0.406 0.248 + 169THR N 2381 1.310 0.537 0.392 + 169THR HN 2382 1.347 0.627 0.414 + 169THR CA 2383 1.336 0.429 0.487 + 169THR HA 2384 1.337 0.336 0.432 + 169THR CB 2385 1.470 0.440 0.561 + 169THR HB 2386 1.490 0.345 0.617 + 169THR OG1 2387 1.475 0.547 0.655 + 169THR HG1 2388 1.393 0.540 0.707 + 169THR CG2 2389 1.583 0.459 0.459 + 169THR HG21 2390 1.569 0.553 0.402 + 169THR HG22 2391 1.584 0.374 0.388 + 169THR HG23 2392 1.681 0.465 0.511 + 169THR C 2393 1.226 0.418 0.591 + 169THR O 2394 1.156 0.516 0.621 + 170GLY N 2395 1.214 0.300 0.654 + 170GLY HN 2396 1.261 0.219 0.617 + 170GLY CA 2397 1.136 0.282 0.775 + 170GLY HA1 2398 1.119 0.377 0.823 + 170GLY HA2 2399 1.191 0.213 0.839 + 170GLY C 2400 1.003 0.221 0.750 + 170GLY O 2401 0.918 0.221 0.839 + 171TYR N 2402 0.981 0.165 0.630 + 171TYR HN 2403 1.051 0.165 0.560 + 171TYR CA 2404 0.855 0.104 0.592 + 171TYR HA 2405 0.779 0.180 0.607 + 171TYR CB 2406 0.854 0.067 0.441 + 171TYR HB1 2407 0.935 -0.007 0.421 + 171TYR HB2 2408 0.876 0.158 0.381 + 171TYR CG 2409 0.722 0.011 0.394 + 171TYR CD1 2410 0.605 0.090 0.392 + 171TYR HD1 2411 0.610 0.192 0.426 + 171TYR CE1 2412 0.484 0.038 0.345 + 171TYR HE1 2413 0.395 0.098 0.345 + 171TYR CZ 2414 0.479 -0.094 0.299 + 171TYR OH 2415 0.360 -0.150 0.247 + 171TYR HH 2416 0.359 -0.244 0.274 + 171TYR CD2 2417 0.713 -0.122 0.350 + 171TYR HD2 2418 0.801 -0.184 0.352 + 171TYR CE2 2419 0.592 -0.175 0.303 + 171TYR HE2 2420 0.587 -0.277 0.269 + 171TYR C 2421 0.814 -0.013 0.683 + 171TYR O 2422 0.896 -0.086 0.738 + 172CYS N 2423 0.682 -0.028 0.702 + 172CYS HN 2424 0.614 0.031 0.658 + 172CYS CA 2425 0.626 -0.135 0.779 + 172CYS HA 2426 0.679 -0.227 0.756 + 172CYS CB 2427 0.632 -0.104 0.931 + 172CYS HB1 2428 0.739 -0.097 0.957 + 172CYS HB2 2429 0.589 -0.189 0.987 + 172CYS SG 2430 0.552 0.053 0.980 + 172CYS C 2431 0.485 -0.153 0.731 + 172CYS O 2432 0.425 -0.057 0.682 + 173ASP N 2433 0.430 -0.274 0.743 + 173ASP HN 2434 0.480 -0.351 0.784 + 173ASP CA 2435 0.294 -0.304 0.704 + 173ASP HA 2436 0.231 -0.225 0.745 + 173ASP CB 2437 0.273 -0.303 0.550 + 173ASP HB1 2438 0.316 -0.212 0.506 + 173ASP HB2 2439 0.163 -0.298 0.532 + 173ASP CG 2440 0.320 -0.423 0.469 + 173ASP OD1 2441 0.288 -0.540 0.510 + 173ASP OD2 2442 0.377 -0.402 0.361 + 173ASP C 2443 0.253 -0.430 0.777 + 173ASP O 2444 0.328 -0.486 0.857 + 174SER N 2445 0.128 -0.475 0.756 + 174SER HN 2446 0.071 -0.433 0.684 + 174SER CA 2447 0.067 -0.583 0.831 + 174SER HA 2448 0.097 -0.572 0.934 + 174SER CB 2449 -0.087 -0.572 0.827 + 174SER HB1 2450 -0.116 -0.469 0.859 + 174SER HB2 2451 -0.132 -0.643 0.898 + 174SER OG 2452 -0.140 -0.595 0.696 + 174SER HG1 2453 -0.128 -0.513 0.642 + 174SER C 2454 0.109 -0.723 0.788 + 174SER O 2455 0.090 -0.821 0.862 + 175GLN N 2456 0.176 -0.737 0.672 + 175GLN HN 2457 0.191 -0.658 0.610 + 175GLN CA 2458 0.241 -0.861 0.632 + 175GLN HA 2459 0.177 -0.945 0.658 + 175GLN CB 2460 0.277 -0.863 0.480 + 175GLN HB1 2461 0.323 -0.961 0.456 + 175GLN HB2 2462 0.352 -0.784 0.459 + 175GLN CG 2463 0.159 -0.839 0.385 + 175GLN HG1 2464 0.186 -0.865 0.281 + 175GLN HG2 2465 0.133 -0.731 0.387 + 175GLN CD 2466 0.039 -0.923 0.427 + 175GLN OE1 2467 0.048 -1.046 0.420 + 175GLN NE2 2468 -0.072 -0.857 0.469 + 175GLN HE21 2469 -0.072 -0.756 0.468 + 175GLN HE22 2470 -0.154 -0.905 0.497 + 175GLN C 2471 0.372 -0.878 0.704 + 175GLN O 2472 0.433 -0.985 0.703 + 176CYS N 2473 0.419 -0.768 0.765 + 176CYS HN 2474 0.362 -0.686 0.761 + 176CYS CA 2475 0.548 -0.755 0.827 + 176CYS HA 2476 0.554 -0.652 0.859 + 176CYS CB 2477 0.559 -0.840 0.956 + 176CYS HB1 2478 0.655 -0.817 1.005 + 176CYS HB2 2479 0.558 -0.948 0.929 + 176CYS SG 2480 0.421 -0.809 1.071 + 176CYS C 2481 0.665 -0.779 0.732 + 176CYS O 2482 0.749 -0.865 0.760 + 177PRO N 2483 0.674 -0.706 0.619 + 177PRO CD 2484 0.601 -0.582 0.595 + 177PRO HD1 2485 0.575 -0.526 0.687 + 177PRO HD2 2486 0.508 -0.609 0.540 + 177PRO CA 2487 0.758 -0.737 0.504 + 177PRO HA 2488 0.716 -0.825 0.458 + 177PRO CB 2489 0.745 -0.615 0.411 + 177PRO HB1 2490 0.666 -0.637 0.335 + 177PRO HB2 2491 0.838 -0.587 0.358 + 177PRO CG 2492 0.693 -0.504 0.503 + 177PRO HG1 2493 0.776 -0.461 0.562 + 177PRO HG2 2494 0.639 -0.424 0.448 + 177PRO C 2495 0.902 -0.772 0.535 + 177PRO O 2496 0.974 -0.696 0.599 + 178ARG N 2497 0.946 -0.889 0.484 + 178ARG HN 2498 0.883 -0.946 0.433 + 178ARG CA 2499 1.080 -0.940 0.504 + 178ARG HA 2500 1.128 -0.887 0.585 + 178ARG CB 2501 1.076 -1.092 0.535 + 178ARG HB1 2502 1.180 -1.132 0.539 + 178ARG HB2 2503 1.023 -1.142 0.452 + 178ARG CG 2504 1.006 -1.131 0.667 + 178ARG HG1 2505 0.910 -1.077 0.676 + 178ARG HG2 2506 1.069 -1.099 0.754 + 178ARG CD 2507 0.975 -1.281 0.679 + 178ARG HD1 2508 0.908 -1.312 0.595 + 178ARG HD2 2509 0.924 -1.303 0.776 + 178ARG NE 2510 1.100 -1.361 0.673 + 178ARG HE 2511 1.190 -1.312 0.662 + 178ARG CZ 2512 1.109 -1.491 0.679 + 178ARG NH1 2513 0.994 -1.568 0.691 + 178ARG HH11 2514 0.909 -1.521 0.691 + 178ARG HH12 2515 0.999 -1.666 0.693 + 178ARG NH2 2516 1.219 -1.553 0.675 + 178ARG HH21 2517 1.303 -1.494 0.659 + 178ARG HH22 2518 1.223 -1.651 0.683 + 178ARG C 2519 1.164 -0.921 0.379 + 178ARG O 2520 1.278 -0.964 0.373 + 179ASP N 2521 1.110 -0.853 0.275 + 179ASP HN 2522 1.018 -0.814 0.278 + 179ASP CA 2523 1.181 -0.830 0.152 + 179ASP HA 2524 1.256 -0.906 0.138 + 179ASP CB 2525 1.082 -0.839 0.030 + 179ASP HB1 2526 1.031 -0.937 0.032 + 179ASP HB2 2527 1.142 -0.833 -0.063 + 179ASP CG 2528 0.976 -0.730 0.023 + 179ASP OD1 2529 0.964 -0.647 0.115 + 179ASP OD2 2530 0.901 -0.729 -0.080 + 179ASP C 2531 1.254 -0.696 0.157 + 179ASP O 2532 1.333 -0.661 0.070 + 180LEU N 2533 1.230 -0.617 0.264 + 180LEU HN 2534 1.159 -0.644 0.329 + 180LEU CA 2535 1.297 -0.492 0.288 + 180LEU HA 2536 1.285 -0.433 0.198 + 180LEU CB 2537 1.237 -0.411 0.405 + 180LEU HB1 2538 1.284 -0.310 0.408 + 180LEU HB2 2539 1.260 -0.462 0.501 + 180LEU CG 2540 1.084 -0.392 0.398 + 180LEU HG 2541 1.037 -0.493 0.406 + 180LEU CD1 2542 1.036 -0.309 0.518 + 180LEU HD11 2543 1.082 -0.208 0.518 + 180LEU HD12 2544 1.064 -0.360 0.613 + 180LEU HD13 2545 0.926 -0.298 0.516 + 180LEU CD2 2546 1.038 -0.329 0.266 + 180LEU HD21 2547 1.071 -0.391 0.179 + 180LEU HD22 2548 1.078 -0.226 0.255 + 180LEU HD23 2549 0.927 -0.326 0.262 + 180LEU C 2550 1.446 -0.511 0.309 + 180LEU O 2551 1.492 -0.593 0.387 + 181LYS N 2552 1.526 -0.432 0.235 + 181LYS HN 2553 1.486 -0.368 0.170 + 181LYS CA 2554 1.669 -0.448 0.238 + 181LYS HA 2555 1.691 -0.554 0.248 + 181LYS CB 2556 1.729 -0.403 0.103 + 181LYS HB1 2557 1.838 -0.386 0.111 + 181LYS HB2 2558 1.681 -0.306 0.076 + 181LYS CG 2559 1.704 -0.507 -0.007 + 181LYS HG1 2560 1.596 -0.532 -0.013 + 181LYS HG2 2561 1.757 -0.602 0.021 + 181LYS CD 2562 1.753 -0.464 -0.146 + 181LYS HD1 2563 1.743 -0.553 -0.212 + 181LYS HD2 2564 1.861 -0.438 -0.139 + 181LYS CE 2565 1.673 -0.348 -0.206 + 181LYS HE1 2566 1.687 -0.255 -0.147 + 181LYS HE2 2567 1.564 -0.374 -0.208 + 181LYS NZ 2568 1.714 -0.319 -0.345 + 181LYS HZ1 2569 1.706 -0.403 -0.405 + 181LYS HZ2 2570 1.811 -0.284 -0.346 + 181LYS HZ3 2571 1.651 -0.245 -0.386 + 181LYS C 2572 1.737 -0.384 0.358 + 181LYS O 2573 1.845 -0.424 0.398 + 182PHE N 2574 1.669 -0.286 0.421 + 182PHE HN 2575 1.579 -0.259 0.389 + 182PHE CA 2576 1.717 -0.225 0.543 + 182PHE HA 2577 1.789 -0.290 0.589 + 182PHE CB 2578 1.780 -0.084 0.523 + 182PHE HB1 2579 1.805 -0.038 0.620 + 182PHE HB2 2580 1.709 -0.018 0.469 + 182PHE CG 2581 1.907 -0.095 0.443 + 182PHE CD1 2582 2.030 -0.119 0.507 + 182PHE HD1 2583 2.032 -0.130 0.615 + 182PHE CE1 2584 2.148 -0.131 0.434 + 182PHE HE1 2585 2.241 -0.152 0.484 + 182PHE CZ 2586 2.145 -0.117 0.294 + 182PHE HZ 2587 2.237 -0.127 0.237 + 182PHE CD2 2588 1.906 -0.078 0.304 + 182PHE HD2 2589 1.813 -0.058 0.254 + 182PHE CE2 2590 2.024 -0.090 0.229 + 182PHE HE2 2591 2.021 -0.078 0.122 + 182PHE C 2592 1.604 -0.214 0.643 + 182PHE O 2593 1.500 -0.152 0.615 + 183ILE N 2594 1.621 -0.272 0.762 + 183ILE HN 2595 1.709 -0.317 0.783 + 183ILE CA 2596 1.523 -0.273 0.870 + 183ILE HA 2597 1.448 -0.198 0.850 + 183ILE CB 2598 1.451 -0.407 0.887 + 183ILE HB 2599 1.526 -0.487 0.910 + 183ILE CG2 2600 1.350 -0.398 1.004 + 183ILE HG21 2601 1.275 -0.318 0.985 + 183ILE HG22 2602 1.400 -0.377 1.101 + 183ILE HG23 2603 1.295 -0.494 1.016 + 183ILE CG1 2604 1.379 -0.450 0.756 + 183ILE HG11 2605 1.452 -0.449 0.671 + 183ILE HG12 2606 1.300 -0.375 0.732 + 183ILE CD 2607 1.318 -0.590 0.761 + 183ILE HD1 2608 1.237 -0.596 0.836 + 183ILE HD2 2609 1.395 -0.666 0.786 + 183ILE HD3 2610 1.274 -0.618 0.662 + 183ILE C 2611 1.598 -0.235 0.997 + 183ILE O 2612 1.701 -0.292 1.030 + 184ASN N 2613 1.549 -0.131 1.069 + 184ASN HN 2614 1.464 -0.089 1.041 + 184ASN CA 2615 1.606 -0.084 1.195 + 184ASN HA 2616 1.548 0.003 1.222 + 184ASN CB 2617 1.595 -0.185 1.313 + 184ASN HB1 2618 1.652 -0.149 1.401 + 184ASN HB2 2619 1.637 -0.284 1.283 + 184ASN CG 2620 1.450 -0.201 1.354 + 184ASN OD1 2621 1.355 -0.166 1.286 + 184ASN ND2 2622 1.432 -0.254 1.478 + 184ASN HD21 2623 1.337 -0.268 1.505 + 184ASN HD22 2624 1.512 -0.284 1.529 + 184ASN C 2625 1.748 -0.030 1.185 + 184ASN O 2626 1.829 -0.038 1.276 + 185GLY N 2627 1.779 0.031 1.068 + 185GLY HN 2628 1.712 0.028 0.996 + 185GLY CA 2629 1.909 0.090 1.040 + 185GLY HA1 2630 1.939 0.152 1.123 + 185GLY HA2 2631 1.901 0.145 0.947 + 185GLY C 2632 2.019 -0.011 1.020 + 185GLY O 2633 2.135 0.020 1.029 + 186GLN N 2634 1.979 -0.137 0.991 + 186GLN HN 2635 1.882 -0.160 0.987 + 186GLN CA 2636 2.067 -0.247 0.966 + 186GLN HA 2637 2.169 -0.214 0.955 + 186GLN CB 2638 2.057 -0.356 1.076 + 186GLN HB1 2639 2.137 -0.431 1.055 + 186GLN HB2 2640 1.958 -0.407 1.069 + 186GLN CG 2641 2.076 -0.303 1.219 + 186GLN HG1 2642 1.993 -0.237 1.249 + 186GLN HG2 2643 2.171 -0.245 1.226 + 186GLN CD 2644 2.086 -0.419 1.318 + 186GLN OE1 2645 2.189 -0.439 1.383 + 186GLN NE2 2646 1.978 -0.499 1.330 + 186GLN HE21 2647 1.985 -0.577 1.392 + 186GLN HE22 2648 1.898 -0.481 1.274 + 186GLN C 2649 2.020 -0.308 0.836 + 186GLN O 2650 1.907 -0.280 0.792 + 187ALA N 2651 2.102 -0.389 0.770 + 187ALA HN 2652 2.194 -0.411 0.805 + 187ALA CA 2653 2.059 -0.461 0.652 + 187ALA HA 2654 1.993 -0.397 0.595 + 187ALA CB 2655 2.179 -0.497 0.563 + 187ALA HB1 2656 2.247 -0.567 0.614 + 187ALA HB2 2657 2.235 -0.404 0.539 + 187ALA HB3 2658 2.146 -0.542 0.466 + 187ALA C 2659 1.981 -0.586 0.689 + 187ALA O 2660 1.964 -0.618 0.806 + 188ASN N 2661 1.929 -0.656 0.587 + 188ASN HN 2662 1.937 -0.621 0.495 + 188ASN CA 2663 1.851 -0.777 0.605 + 188ASN HA 2664 1.847 -0.803 0.711 + 188ASN CB 2665 1.709 -0.752 0.549 + 188ASN HB1 2666 1.707 -0.761 0.439 + 188ASN HB2 2667 1.679 -0.648 0.576 + 188ASN CG 2668 1.605 -0.845 0.612 + 188ASN OD1 2669 1.632 -0.923 0.704 + 188ASN ND2 2670 1.480 -0.837 0.561 + 188ASN HD21 2671 1.408 -0.891 0.603 + 188ASN HD22 2672 1.462 -0.771 0.487 + 188ASN C 2673 1.922 -0.892 0.535 + 188ASN O 2674 1.862 -0.993 0.498 + 189VAL N 2675 2.054 -0.878 0.512 + 189VAL HN 2676 2.099 -0.798 0.549 + 189VAL CA 2677 2.140 -0.975 0.444 + 189VAL HA 2678 2.093 -0.995 0.349 + 189VAL CB 2679 2.279 -0.918 0.415 + 189VAL HB 2680 2.266 -0.829 0.349 + 189VAL CG1 2681 2.351 -0.871 0.544 + 189VAL HG11 2682 2.364 -0.955 0.615 + 189VAL HG12 2683 2.295 -0.791 0.595 + 189VAL HG13 2684 2.452 -0.833 0.520 + 189VAL CG2 2685 2.365 -1.021 0.339 + 189VAL HG21 2686 2.309 -1.064 0.254 + 189VAL HG22 2687 2.395 -1.105 0.406 + 189VAL HG23 2688 2.458 -0.973 0.301 + 189VAL C 2689 2.146 -1.109 0.514 + 189VAL O 2690 2.147 -1.215 0.449 + 190GLU N 2691 2.148 -1.113 0.649 + 190GLU HN 2692 2.146 -1.027 0.702 + 190GLU CA 2693 2.143 -1.236 0.724 + 190GLU HA 2694 2.222 -1.299 0.685 + 190GLU CB 2695 2.170 -1.216 0.874 + 190GLU HB1 2696 2.153 -1.312 0.929 + 190GLU HB2 2697 2.096 -1.143 0.913 + 190GLU CG 2698 2.314 -1.169 0.905 + 190GLU HG1 2699 2.338 -1.080 0.844 + 190GLU HG2 2700 2.385 -1.250 0.879 + 190GLU CD 2701 2.331 -1.131 1.052 + 190GLU OE1 2702 2.289 -1.211 1.140 + 190GLU OE2 2703 2.384 -1.020 1.078 + 190GLU C 2704 2.015 -1.314 0.706 + 190GLU O 2705 1.903 -1.267 0.739 + 191GLY N 2706 2.023 -1.436 0.654 + 191GLY HN 2707 2.114 -1.468 0.623 + 191GLY CA 2708 1.908 -1.521 0.627 + 191GLY HA1 2709 1.836 -1.510 0.707 + 191GLY HA2 2710 1.944 -1.621 0.615 + 191GLY C 2711 1.837 -1.486 0.500 + 191GLY O 2712 1.717 -1.513 0.487 + 192TRP N 2713 1.909 -1.428 0.403 + 192TRP HN 2714 2.006 -1.407 0.416 + 192TRP CA 2715 1.853 -1.387 0.276 + 192TRP HA 2716 1.752 -1.354 0.294 + 192TRP CB 2717 1.933 -1.267 0.218 + 192TRP HB1 2718 2.037 -1.300 0.198 + 192TRP HB2 2719 1.938 -1.190 0.299 + 192TRP CG 2720 1.876 -1.202 0.096 + 192TRP CD1 2721 1.905 -1.232 -0.035 + 192TRP HD1 2722 1.971 -1.313 -0.065 + 192TRP NE1 2723 1.835 -1.149 -0.118 + 192TRP HE1 2724 1.835 -1.151 -0.217 + 192TRP CE2 2725 1.758 -1.064 -0.044 + 192TRP CD2 2726 1.782 -1.094 0.093 + 192TRP CE3 2727 1.717 -1.019 0.191 + 192TRP HE3 2728 1.733 -1.040 0.296 + 192TRP CZ3 2729 1.628 -0.918 0.153 + 192TRP HZ3 2730 1.574 -0.862 0.228 + 192TRP CZ2 2731 1.671 -0.963 -0.082 + 192TRP HZ2 2732 1.651 -0.943 -0.186 + 192TRP CH2 2733 1.605 -0.891 0.018 + 192TRP HH2 2734 1.533 -0.814 -0.009 + 192TRP C 2735 1.847 -1.501 0.176 + 192TRP O 2736 1.946 -1.561 0.139 + 193GLU N 2737 1.723 -1.529 0.129 + 193GLU HN 2738 1.645 -1.479 0.165 + 193GLU CA 2739 1.697 -1.627 0.026 + 193GLU HA 2740 1.786 -1.684 0.003 + 193GLU CB 2741 1.588 -1.728 0.071 + 193GLU HB1 2742 1.552 -1.787 -0.016 + 193GLU HB2 2743 1.502 -1.670 0.111 + 193GLU CG 2744 1.635 -1.827 0.181 + 193GLU HG1 2745 1.548 -1.886 0.215 + 193GLU HG2 2746 1.677 -1.770 0.267 + 193GLU CD 2747 1.741 -1.928 0.136 + 193GLU OE1 2748 1.720 -1.990 0.026 + 193GLU OE2 2749 1.835 -1.953 0.213 + 193GLU C 2750 1.649 -1.553 -0.096 + 193GLU O 2751 1.539 -1.490 -0.088 + 194PRO N 2752 1.717 -1.546 -0.208 + 194PRO CD 2753 1.856 -1.594 -0.222 + 194PRO HD1 2754 1.852 -1.705 -0.233 + 194PRO HD2 2755 1.918 -1.565 -0.135 + 194PRO CA 2756 1.666 -1.498 -0.335 + 194PRO HA 2757 1.649 -1.391 -0.323 + 194PRO CB 2758 1.777 -1.528 -0.436 + 194PRO HB1 2759 1.782 -1.452 -0.516 + 194PRO HB2 2760 1.763 -1.628 -0.482 + 194PRO CG 2761 1.904 -1.530 -0.351 + 194PRO HG1 2762 1.986 -1.586 -0.400 + 194PRO HG2 2763 1.936 -1.425 -0.331 + 194PRO C 2764 1.531 -1.556 -0.377 + 194PRO O 2765 1.507 -1.677 -0.362 + 195SER N 2766 1.441 -1.472 -0.429 + 195SER HN 2767 1.457 -1.373 -0.434 + 195SER CA 2768 1.317 -1.517 -0.490 + 195SER HA 2769 1.269 -1.583 -0.420 + 195SER CB 2770 1.218 -1.402 -0.520 + 195SER HB1 2771 1.127 -1.440 -0.572 + 195SER HB2 2772 1.268 -1.326 -0.584 + 195SER OG 2773 1.177 -1.343 -0.397 + 195SER HG1 2774 1.152 -1.251 -0.418 + 195SER C 2775 1.341 -1.596 -0.617 + 195SER O 2776 1.431 -1.570 -0.695 + 196SER N 2777 1.257 -1.699 -0.640 + 196SER HN 2778 1.184 -1.722 -0.576 + 196SER CA 2779 1.281 -1.794 -0.748 + 196SER HA 2780 1.387 -1.803 -0.766 + 196SER CB 2781 1.224 -1.933 -0.711 + 196SER HB1 2782 1.247 -2.007 -0.790 + 196SER HB2 2783 1.113 -1.927 -0.701 + 196SER OG 2784 1.279 -1.978 -0.586 + 196SER HG1 2785 1.374 -1.988 -0.600 + 196SER C 2786 1.215 -1.751 -0.877 + 196SER O 2787 1.247 -1.802 -0.984 + 197ASN N 2788 1.122 -1.654 -0.869 + 197ASN HN 2789 1.096 -1.614 -0.781 + 197ASN CA 2790 1.045 -1.605 -0.982 + 197ASN HA 2791 1.078 -1.653 -1.073 + 197ASN CB 2792 0.894 -1.634 -0.960 + 197ASN HB1 2793 0.883 -1.743 -0.945 + 197ASN HB2 2794 0.837 -1.604 -1.051 + 197ASN CG 2795 0.830 -1.567 -0.838 + 197ASN OD1 2796 0.899 -1.523 -0.743 + 197ASN ND2 2797 0.696 -1.559 -0.837 + 197ASN HD21 2798 0.648 -1.519 -0.759 + 197ASN HD22 2799 0.644 -1.589 -0.918 + 197ASN C 2800 1.066 -1.456 -1.003 + 197ASN O 2801 1.002 -1.398 -1.090 + 198ASN N 2802 1.153 -1.391 -0.925 + 198ASN HN 2803 1.210 -1.440 -0.859 + 198ASN CA 2804 1.173 -1.249 -0.933 + 198ASN HA 2805 1.146 -1.214 -1.032 + 198ASN CB 2806 1.086 -1.175 -0.827 + 198ASN HB1 2807 1.121 -1.203 -0.725 + 198ASN HB2 2808 0.982 -1.212 -0.838 + 198ASN CG 2809 1.088 -1.022 -0.837 + 198ASN OD1 2810 1.184 -0.961 -0.887 + 198ASN ND2 2811 0.979 -0.957 -0.790 + 198ASN HD21 2812 0.973 -0.859 -0.805 + 198ASN HD22 2813 0.898 -1.009 -0.765 + 198ASN C 2814 1.322 -1.225 -0.916 + 198ASN O 2815 1.388 -1.280 -0.831 + 199ALA N 2816 1.377 -1.140 -1.004 + 199ALA HN 2817 1.317 -1.092 -1.068 + 199ALA CA 2818 1.519 -1.119 -1.017 + 199ALA HA 2819 1.572 -1.205 -0.979 + 199ALA CB 2820 1.549 -1.098 -1.166 + 199ALA HB1 2821 1.494 -1.010 -1.204 + 199ALA HB2 2822 1.517 -1.187 -1.223 + 199ALA HB3 2823 1.658 -1.082 -1.184 + 199ALA C 2824 1.566 -0.998 -0.939 + 199ALA O 2825 1.683 -0.961 -0.947 + 200ASN N 2826 1.476 -0.933 -0.862 + 200ASN HN 2827 1.380 -0.962 -0.863 + 200ASN CA 2828 1.510 -0.815 -0.785 + 200ASN HA 2829 1.617 -0.801 -0.783 + 200ASN CB 2830 1.440 -0.691 -0.846 + 200ASN HB1 2831 1.455 -0.601 -0.783 + 200ASN HB2 2832 1.331 -0.709 -0.857 + 200ASN CG 2833 1.496 -0.661 -0.984 + 200ASN OD1 2834 1.428 -0.664 -1.087 + 200ASN ND2 2835 1.627 -0.629 -0.990 + 200ASN HD21 2836 1.660 -0.605 -1.082 + 200ASN HD22 2837 1.685 -0.644 -0.911 + 200ASN C 2838 1.471 -0.827 -0.638 + 200ASN O 2839 1.494 -0.735 -0.561 + 201THR N 2840 1.416 -0.943 -0.594 + 201THR HN 2841 1.406 -1.022 -0.653 + 201THR CA 2842 1.365 -0.959 -0.458 + 201THR HA 2843 1.402 -0.878 -0.396 + 201THR CB 2844 1.212 -0.961 -0.444 + 201THR HB 2845 1.183 -0.967 -0.336 + 201THR OG1 2846 1.150 -1.069 -0.513 + 201THR HG1 2847 1.056 -1.053 -0.501 + 201THR CG2 2848 1.155 -0.830 -0.500 + 201THR HG21 2849 1.180 -0.816 -0.607 + 201THR HG22 2850 1.196 -0.745 -0.442 + 201THR HG23 2851 1.044 -0.826 -0.490 + 201THR C 2852 1.419 -1.085 -0.396 + 201THR O 2853 1.462 -1.179 -0.463 + 202GLY N 2854 1.417 -1.088 -0.262 + 202GLY HN 2855 1.383 -1.011 -0.208 + 202GLY CA 2856 1.443 -1.206 -0.184 + 202GLY HA1 2857 1.549 -1.213 -0.164 + 202GLY HA2 2858 1.400 -1.293 -0.232 + 202GLY C 2859 1.372 -1.187 -0.056 + 202GLY O 2860 1.300 -1.088 -0.038 + 203ILE N 2861 1.389 -1.281 0.036 + 203ILE HN 2862 1.447 -1.361 0.015 + 203ILE CA 2863 1.327 -1.279 0.167 + 203ILE HA 2864 1.277 -1.184 0.184 + 203ILE CB 2865 1.225 -1.392 0.184 + 203ILE HB 2866 1.275 -1.488 0.157 + 203ILE CG2 2867 1.177 -1.401 0.331 + 203ILE HG21 2868 1.131 -1.306 0.362 + 203ILE HG22 2869 1.261 -1.425 0.400 + 203ILE HG23 2870 1.102 -1.482 0.343 + 203ILE CG1 2871 1.107 -1.371 0.086 + 203ILE HG11 2872 1.146 -1.361 -0.017 + 203ILE HG12 2873 1.058 -1.274 0.112 + 203ILE CD 2874 1.003 -1.484 0.088 + 203ILE HD1 2875 0.952 -1.490 0.187 + 203ILE HD2 2876 1.052 -1.582 0.068 + 203ILE HD3 2877 0.925 -1.467 0.011 + 203ILE C 2878 1.439 -1.289 0.267 + 203ILE O 2879 1.514 -1.386 0.268 + 204GLY N 2880 1.455 -1.186 0.353 + 204GLY HN 2881 1.395 -1.106 0.347 + 204GLY CA 2882 1.553 -1.185 0.460 + 204GLY HA1 2883 1.576 -1.082 0.481 + 204GLY HA2 2884 1.642 -1.238 0.428 + 204GLY C 2885 1.508 -1.248 0.588 + 204GLY O 2886 1.400 -1.312 0.599 + 205GLY N 2887 1.589 -1.233 0.693 + 205GLY HN 2888 1.674 -1.180 0.683 + 205GLY CA 2889 1.564 -1.293 0.824 + 205GLY HA1 2890 1.660 -1.299 0.874 + 205GLY HA2 2891 1.518 -1.389 0.810 + 205GLY C 2892 1.475 -1.211 0.912 + 205GLY O 2893 1.411 -1.265 1.003 + 206HSD N 2894 1.469 -1.079 0.891 + 206HSD HN 2895 1.522 -1.038 0.817 + 206HSD CA 2896 1.389 -0.988 0.970 + 206HSD HA 2897 1.348 -1.038 1.057 + 206HSD CB 2898 1.470 -0.865 1.016 + 206HSD HB1 2899 1.407 -0.797 1.077 + 206HSD HB2 2900 1.505 -0.809 0.926 + 206HSD ND1 2901 1.710 -0.832 1.092 + 206HSD HD1 2902 1.730 -0.754 1.033 + 206HSD CG 2903 1.592 -0.901 1.097 + 206HSD CE1 2904 1.798 -0.896 1.174 + 206HSD HE1 2905 1.899 -0.861 1.194 + 206HSD NE2 2906 1.744 -1.003 1.229 + 206HSD CD2 2907 1.613 -1.005 1.183 + 206HSD HD2 2908 1.544 -1.081 1.217 + 206HSD C 2909 1.273 -0.937 0.888 + 206HSD O 2910 1.279 -0.933 0.765 + 207GLY N 2911 1.164 -0.896 0.956 + 207GLY HN 2912 1.162 -0.906 1.056 + 207GLY CA 2913 1.050 -0.829 0.896 + 207GLY HA1 2914 0.964 -0.893 0.905 + 207GLY HA2 2915 1.072 -0.801 0.794 + 207GLY C 2916 1.022 -0.701 0.971 + 207GLY O 2917 1.087 -0.670 1.069 + 208SER N 2918 0.922 -0.624 0.924 + 208SER HN 2919 0.871 -0.651 0.843 + 208SER CA 2920 0.890 -0.495 0.986 + 208SER HA 2921 0.929 -0.492 1.087 + 208SER CB 2922 0.952 -0.380 0.903 + 208SER HB1 2923 0.903 -0.375 0.803 + 208SER HB2 2924 1.059 -0.406 0.886 + 208SER OG 2925 0.948 -0.252 0.966 + 208SER HG1 2926 0.939 -0.189 0.892 + 208SER C 2927 0.740 -0.480 0.998 + 208SER O 2928 0.671 -0.447 0.900 + 209CYS N 2929 0.683 -0.503 1.117 + 209CYS HN 2930 0.741 -0.519 1.197 + 209CYS CA 2931 0.540 -0.498 1.143 + 209CYS HA 2932 0.485 -0.530 1.055 + 209CYS CB 2933 0.500 -0.585 1.266 + 209CYS HB1 2934 0.395 -0.563 1.296 + 209CYS HB2 2935 0.564 -0.555 1.352 + 209CYS SG 2936 0.512 -0.765 1.247 + 209CYS C 2937 0.496 -0.357 1.179 + 209CYS O 2938 0.565 -0.287 1.251 + 210CYS N 2939 0.376 -0.315 1.132 + 210CYS HN 2940 0.326 -0.366 1.061 + 210CYS CA 2941 0.301 -0.208 1.196 + 210CYS HA 2942 0.300 -0.229 1.302 + 210CYS CB 2943 0.357 -0.064 1.176 + 210CYS HB1 2944 0.461 -0.064 1.215 + 210CYS HB2 2945 0.300 0.007 1.240 + 210CYS SG 2946 0.359 -0.001 1.006 + 210CYS C 2947 0.157 -0.213 1.152 + 210CYS O 2948 0.122 -0.283 1.057 + 211SER N 2949 0.068 -0.141 1.223 + 211SER HN 2950 0.101 -0.085 1.299 + 211SER CA 2951 -0.072 -0.126 1.186 + 211SER HA 2952 -0.115 -0.225 1.177 + 211SER CB 2953 -0.154 -0.046 1.291 + 211SER HB1 2954 -0.261 -0.038 1.260 + 211SER HB2 2955 -0.112 0.057 1.299 + 211SER OG 2956 -0.148 -0.109 1.419 + 211SER HG1 2957 -0.054 -0.115 1.439 + 211SER C 2958 -0.094 -0.056 1.053 + 211SER O 2959 -0.018 0.034 1.016 + 212GLU N 2960 -0.200 -0.095 0.980 + 212GLU HN 2961 -0.264 -0.164 1.013 + 212GLU CA 2962 -0.220 -0.056 0.843 + 212GLU HA 2963 -0.169 0.038 0.824 + 212GLU CB 2964 -0.159 -0.163 0.749 + 212GLU HB1 2965 -0.192 -0.264 0.783 + 212GLU HB2 2966 -0.049 -0.159 0.762 + 212GLU CG 2967 -0.193 -0.152 0.599 + 212GLU HG1 2968 -0.180 -0.048 0.562 + 212GLU HG2 2969 -0.297 -0.184 0.576 + 212GLU CD 2970 -0.098 -0.243 0.521 + 212GLU OE1 2971 -0.087 -0.364 0.557 + 212GLU OE2 2972 -0.028 -0.190 0.431 + 212GLU C 2973 -0.366 -0.032 0.813 + 212GLU O 2974 -0.455 -0.100 0.865 + 213MET N 2975 -0.395 0.071 0.732 + 213MET HN 2976 -0.319 0.123 0.691 + 213MET CA 2977 -0.528 0.101 0.687 + 213MET HA 2978 -0.598 0.024 0.718 + 213MET CB 2979 -0.572 0.241 0.737 + 213MET HB1 2980 -0.505 0.318 0.695 + 213MET HB2 2981 -0.558 0.247 0.847 + 213MET CG 2982 -0.718 0.278 0.701 + 213MET HG1 2983 -0.728 0.282 0.591 + 213MET HG2 2984 -0.736 0.381 0.739 + 213MET SD 2985 -0.841 0.165 0.771 + 213MET CE 2986 -0.922 0.121 0.616 + 213MET HE1 2987 -0.854 0.060 0.553 + 213MET HE2 2988 -0.952 0.211 0.558 + 213MET HE3 2989 -1.013 0.059 0.634 + 213MET C 2990 -0.527 0.105 0.536 + 213MET O 2991 -0.484 0.204 0.477 + 214ASP N 2992 -0.583 0.003 0.469 + 214ASP HN 2993 -0.618 -0.080 0.513 + 214ASP CA 2994 -0.603 0.006 0.326 + 214ASP HA 2995 -0.522 0.062 0.280 + 214ASP CB 2996 -0.610 -0.134 0.263 + 214ASP HB1 2997 -0.666 -0.133 0.166 + 214ASP HB2 2998 -0.658 -0.207 0.331 + 214ASP CG 2999 -0.471 -0.180 0.227 + 214ASP OD1 3000 -0.408 -0.106 0.146 + 214ASP OD2 3001 -0.431 -0.289 0.269 + 214ASP C 3002 -0.729 0.081 0.295 + 214ASP O 3003 -0.842 0.031 0.305 + 215ILE N 3004 -0.715 0.209 0.259 + 215ILE HN 3005 -0.623 0.247 0.256 + 215ILE CA 3006 -0.823 0.289 0.205 + 215ILE HA 3007 -0.906 0.285 0.275 + 215ILE CB 3008 -0.780 0.434 0.182 + 215ILE HB 3009 -0.698 0.435 0.106 + 215ILE CG2 3010 -0.897 0.517 0.123 + 215ILE HG21 3011 -0.986 0.507 0.189 + 215ILE HG22 3012 -0.924 0.481 0.022 + 215ILE HG23 3013 -0.867 0.623 0.116 + 215ILE CG1 3014 -0.721 0.500 0.309 + 215ILE HG11 3015 -0.676 0.597 0.277 + 215ILE HG12 3016 -0.637 0.438 0.348 + 215ILE CD 3017 -0.823 0.526 0.420 + 215ILE HD1 3018 -0.874 0.431 0.448 + 215ILE HD2 3019 -0.900 0.599 0.388 + 215ILE HD3 3020 -0.771 0.565 0.510 + 215ILE C 3021 -0.873 0.232 0.073 + 215ILE O 3022 -0.991 0.224 0.046 + 216TRP N 3023 -0.775 0.194 -0.011 + 216TRP HN 3024 -0.679 0.197 0.015 + 216TRP CA 3025 -0.803 0.156 -0.147 + 216TRP HA 3026 -0.901 0.112 -0.154 + 216TRP CB 3027 -0.787 0.283 -0.234 + 216TRP HB1 3028 -0.681 0.317 -0.229 + 216TRP HB2 3029 -0.847 0.362 -0.185 + 216TRP CG 3030 -0.830 0.275 -0.377 + 216TRP CD1 3031 -0.750 0.287 -0.488 + 216TRP HD1 3032 -0.642 0.287 -0.486 + 216TRP NE1 3033 -0.829 0.287 -0.601 + 216TRP HE1 3034 -0.798 0.276 -0.693 + 216TRP CE2 3035 -0.960 0.272 -0.565 + 216TRP CD2 3036 -0.965 0.263 -0.424 + 216TRP CE3 3037 -1.087 0.245 -0.360 + 216TRP HE3 3038 -1.093 0.233 -0.253 + 216TRP CZ3 3039 -1.202 0.234 -0.438 + 216TRP HZ3 3040 -1.297 0.212 -0.390 + 216TRP CZ2 3041 -1.075 0.263 -0.642 + 216TRP HZ2 3042 -1.071 0.266 -0.750 + 216TRP CH2 3043 -1.196 0.243 -0.577 + 216TRP HH2 3044 -1.287 0.229 -0.634 + 216TRP C 3045 -0.700 0.055 -0.190 + 216TRP O 3046 -0.581 0.078 -0.181 + 217GLU N 3047 -0.750 -0.057 -0.244 + 217GLU HN 3048 -0.848 -0.075 -0.243 + 217GLU CA 3049 -0.672 -0.149 -0.321 + 217GLU HA 3050 -0.581 -0.105 -0.358 + 217GLU CB 3051 -0.646 -0.280 -0.244 + 217GLU HB1 3052 -0.604 -0.356 -0.313 + 217GLU HB2 3053 -0.743 -0.319 -0.206 + 217GLU CG 3054 -0.552 -0.261 -0.124 + 217GLU HG1 3055 -0.596 -0.193 -0.047 + 217GLU HG2 3056 -0.454 -0.217 -0.154 + 217GLU CD 3057 -0.529 -0.394 -0.062 + 217GLU OE1 3058 -0.615 -0.459 0.007 + 217GLU OE2 3059 -0.407 -0.450 -0.087 + 217GLU HE2 3060 -0.393 -0.518 -0.022 + 217GLU C 3061 -0.763 -0.180 -0.435 + 217GLU O 3062 -0.873 -0.228 -0.414 + 218ALA N 3063 -0.724 -0.148 -0.559 + 218ALA HN 3064 -0.634 -0.110 -0.579 + 218ALA CA 3065 -0.817 -0.167 -0.667 + 218ALA HA 3066 -0.866 -0.263 -0.653 + 218ALA CB 3067 -0.924 -0.055 -0.672 + 218ALA HB1 3068 -0.878 0.041 -0.700 + 218ALA HB2 3069 -0.972 -0.044 -0.573 + 218ALA HB3 3070 -1.003 -0.080 -0.745 + 218ALA C 3071 -0.750 -0.174 -0.801 + 218ALA O 3072 -0.638 -0.127 -0.825 + 219ASN N 3073 -0.824 -0.233 -0.894 + 219ASN HN 3074 -0.911 -0.275 -0.867 + 219ASN CA 3075 -0.798 -0.225 -1.035 + 219ASN HA 3076 -0.734 -0.140 -1.054 + 219ASN CB 3077 -0.727 -0.353 -1.089 + 219ASN HB1 3078 -0.626 -0.354 -1.043 + 219ASN HB2 3079 -0.714 -0.349 -1.198 + 219ASN CG 3080 -0.799 -0.484 -1.054 + 219ASN OD1 3081 -0.920 -0.489 -1.039 + 219ASN ND2 3082 -0.718 -0.594 -1.044 + 219ASN HD21 3083 -0.756 -0.684 -1.025 + 219ASN HD22 3084 -0.619 -0.581 -1.046 + 219ASN C 3085 -0.932 -0.190 -1.097 + 219ASN O 3086 -1.022 -0.138 -1.031 + 220SER N 3087 -0.949 -0.214 -1.228 + 220SER HN 3088 -0.875 -0.250 -1.284 + 220SER CA 3089 -1.076 -0.185 -1.293 + 220SER HA 3090 -1.112 -0.091 -1.254 + 220SER CB 3091 -1.063 -0.170 -1.447 + 220SER HB1 3092 -0.990 -0.088 -1.467 + 220SER HB2 3093 -1.160 -0.139 -1.491 + 220SER OG 3094 -1.016 -0.288 -1.512 + 220SER HG1 3095 -0.925 -0.300 -1.482 + 220SER C 3096 -1.185 -0.287 -1.264 + 220SER O 3097 -1.302 -0.261 -1.294 + 221ILE N 3098 -1.150 -0.404 -1.206 + 221ILE HN 3099 -1.056 -0.420 -1.176 + 221ILE CA 3100 -1.242 -0.514 -1.186 + 221ILE HA 3101 -1.328 -0.502 -1.250 + 221ILE CB 3102 -1.174 -0.647 -1.221 + 221ILE HB 3103 -1.085 -0.662 -1.154 + 221ILE CG2 3104 -1.271 -0.766 -1.195 + 221ILE HG21 3105 -1.367 -0.749 -1.246 + 221ILE HG22 3106 -1.290 -0.778 -1.086 + 221ILE HG23 3107 -1.226 -0.860 -1.232 + 221ILE CG1 3108 -1.121 -0.647 -1.367 + 221ILE HG11 3109 -1.077 -0.747 -1.387 + 221ILE HG12 3110 -1.039 -0.573 -1.376 + 221ILE CD 3111 -1.227 -0.618 -1.474 + 221ILE HD1 3112 -1.270 -0.517 -1.459 + 221ILE HD2 3113 -1.309 -0.693 -1.469 + 221ILE HD3 3114 -1.181 -0.622 -1.575 + 221ILE C 3115 -1.298 -0.516 -1.045 + 221ILE O 3116 -1.418 -0.527 -1.026 + 222SER N 3117 -1.211 -0.500 -0.942 + 222SER HN 3118 -1.113 -0.485 -0.959 + 222SER CA 3119 -1.252 -0.510 -0.803 + 222SER HA 3120 -1.357 -0.487 -0.795 + 222SER CB 3121 -1.227 -0.651 -0.742 + 222SER HB1 3122 -1.255 -0.652 -0.634 + 222SER HB2 3123 -1.120 -0.677 -0.750 + 222SER OG 3124 -1.306 -0.752 -0.806 + 222SER HG1 3125 -1.313 -0.825 -0.742 + 222SER C 3126 -1.180 -0.408 -0.718 + 222SER O 3127 -1.081 -0.347 -0.762 + 223GLU N 3128 -1.231 -0.384 -0.596 + 223GLU HN 3129 -1.310 -0.434 -0.560 + 223GLU CA 3130 -1.177 -0.289 -0.501 + 223GLU HA 3131 -1.070 -0.286 -0.514 + 223GLU CB 3132 -1.236 -0.146 -0.517 + 223GLU HB1 3133 -1.211 -0.116 -0.622 + 223GLU HB2 3134 -1.183 -0.074 -0.450 + 223GLU CG 3135 -1.391 -0.132 -0.501 + 223GLU HG1 3136 -1.439 -0.231 -0.512 + 223GLU HG2 3137 -1.426 -0.069 -0.585 + 223GLU CD 3138 -1.446 -0.064 -0.375 + 223GLU OE1 3139 -1.368 -0.014 -0.287 + 223GLU OE2 3140 -1.569 -0.050 -0.366 + 223GLU C 3141 -1.203 -0.341 -0.361 + 223GLU O 3142 -1.288 -0.428 -0.341 + 224ALA N 3143 -1.126 -0.293 -0.261 + 224ALA HN 3144 -1.055 -0.225 -0.279 + 224ALA CA 3145 -1.139 -0.336 -0.124 + 224ALA HA 3146 -1.243 -0.359 -0.105 + 224ALA CB 3147 -1.053 -0.462 -0.096 + 224ALA HB1 3148 -0.945 -0.441 -0.112 + 224ALA HB2 3149 -1.084 -0.544 -0.164 + 224ALA HB3 3150 -1.067 -0.497 0.009 + 224ALA C 3151 -1.101 -0.224 -0.028 + 224ALA O 3152 -1.028 -0.130 -0.062 + 225LEU N 3153 -1.156 -0.231 0.094 + 225LEU HN 3154 -1.217 -0.308 0.114 + 225LEU CA 3155 -1.133 -0.140 0.204 + 225LEU HA 3156 -1.045 -0.080 0.186 + 225LEU CB 3157 -1.260 -0.051 0.223 + 225LEU HB1 3158 -1.348 -0.120 0.214 + 225LEU HB2 3159 -1.265 0.019 0.137 + 225LEU CG 3160 -1.276 0.027 0.356 + 225LEU HG 3161 -1.271 -0.046 0.440 + 225LEU CD1 3162 -1.166 0.131 0.376 + 225LEU HD11 3163 -1.166 0.206 0.294 + 225LEU HD12 3164 -1.066 0.081 0.376 + 225LEU HD13 3165 -1.178 0.183 0.473 + 225LEU CD2 3166 -1.414 0.094 0.363 + 225LEU HD21 3167 -1.494 0.016 0.355 + 225LEU HD22 3168 -1.426 0.166 0.280 + 225LEU HD23 3169 -1.427 0.146 0.460 + 225LEU C 3170 -1.107 -0.223 0.328 + 225LEU O 3171 -1.197 -0.294 0.374 + 226THR N 3172 -0.985 -0.218 0.384 + 226THR HN 3173 -0.914 -0.159 0.347 + 226THR CA 3174 -0.942 -0.317 0.483 + 226THR HA 3175 -1.028 -0.371 0.521 + 226THR CB 3176 -0.849 -0.423 0.424 + 226THR HB 3177 -0.745 -0.385 0.409 + 226THR OG1 3178 -0.896 -0.469 0.298 + 226THR HG1 3179 -0.824 -0.523 0.263 + 226THR CG2 3180 -0.845 -0.544 0.518 + 226THR HG21 3181 -0.946 -0.585 0.536 + 226THR HG22 3182 -0.798 -0.517 0.614 + 226THR HG23 3183 -0.783 -0.625 0.473 + 226THR C 3184 -0.870 -0.251 0.600 + 226THR O 3185 -0.763 -0.188 0.579 + 227PRO N 3186 -0.914 -0.257 0.724 + 227PRO CD 3187 -1.057 -0.266 0.758 + 227PRO HD1 3188 -1.097 -0.365 0.729 + 227PRO HD2 3189 -1.112 -0.185 0.706 + 227PRO CA 3190 -0.832 -0.221 0.839 + 227PRO HA 3191 -0.758 -0.146 0.813 + 227PRO CB 3192 -0.934 -0.171 0.943 + 227PRO HB1 3193 -0.951 -0.063 0.926 + 227PRO HB2 3194 -0.900 -0.186 1.047 + 227PRO CG 3195 -1.063 -0.248 0.910 + 227PRO HG1 3196 -1.060 -0.348 0.959 + 227PRO HG2 3197 -1.153 -0.193 0.943 + 227PRO C 3198 -0.757 -0.343 0.891 + 227PRO O 3199 -0.813 -0.453 0.895 + 228HSD N 3200 -0.631 -0.325 0.936 + 228HSD HN 3201 -0.586 -0.236 0.927 + 228HSD CA 3202 -0.549 -0.431 0.990 + 228HSD HA 3203 -0.605 -0.524 0.995 + 228HSD CB 3204 -0.426 -0.458 0.900 + 228HSD HB1 3205 -0.357 -0.531 0.948 + 228HSD HB2 3206 -0.371 -0.364 0.881 + 228HSD ND1 3207 -0.461 -0.649 0.739 + 228HSD HD1 3208 -0.425 -0.721 0.798 + 228HSD CG 3209 -0.468 -0.515 0.769 + 228HSD CE1 3210 -0.493 -0.661 0.608 + 228HSD HE1 3211 -0.493 -0.756 0.554 + 228HSD NE2 3212 -0.520 -0.545 0.554 + 228HSD CD2 3213 -0.501 -0.452 0.654 + 228HSD HD2 3214 -0.512 -0.346 0.631 + 228HSD C 3215 -0.495 -0.394 1.128 + 228HSD O 3216 -0.414 -0.301 1.139 + 229PRO N 3217 -0.533 -0.460 1.236 + 229PRO CD 3218 -0.654 -0.543 1.245 + 229PRO HD1 3219 -0.647 -0.631 1.177 + 229PRO HD2 3220 -0.742 -0.481 1.218 + 229PRO CA 3221 -0.476 -0.433 1.367 + 229PRO HA 3222 -0.449 -0.329 1.376 + 229PRO CB 3223 -0.587 -0.476 1.465 + 229PRO HB1 3224 -0.656 -0.390 1.481 + 229PRO HB2 3225 -0.549 -0.509 1.564 + 229PRO CG 3226 -0.662 -0.587 1.391 + 229PRO HG1 3227 -0.607 -0.683 1.401 + 229PRO HG2 3228 -0.766 -0.601 1.426 + 229PRO C 3229 -0.351 -0.515 1.388 + 229PRO O 3230 -0.333 -0.623 1.331 + 230CYS N 3231 -0.261 -0.465 1.472 + 230CYS HN 3232 -0.275 -0.376 1.514 + 230CYS CA 3233 -0.145 -0.539 1.515 + 230CYS HA 3234 -0.159 -0.645 1.497 + 230CYS CB 3235 -0.014 -0.488 1.450 + 230CYS HB1 3236 0.072 -0.548 1.486 + 230CYS HB2 3237 0.003 -0.382 1.480 + 230CYS SG 3238 -0.019 -0.491 1.269 + 230CYS C 3239 -0.138 -0.518 1.664 + 230CYS O 3240 -0.186 -0.417 1.717 + 231THR N 3241 -0.079 -0.613 1.738 + 231THR HN 3242 -0.042 -0.696 1.695 + 231THR CA 3243 -0.064 -0.602 1.883 + 231THR HA 3244 -0.163 -0.586 1.923 + 231THR CB 3245 -0.010 -0.729 1.947 + 231THR HB 3246 -0.002 -0.718 2.058 + 231THR OG1 3247 0.116 -0.766 1.894 + 231THR HG1 3248 0.181 -0.701 1.922 + 231THR CG2 3249 -0.108 -0.845 1.917 + 231THR HG21 3250 -0.112 -0.866 1.808 + 231THR HG22 3251 -0.210 -0.820 1.952 + 231THR HG23 3252 -0.074 -0.937 1.969 + 231THR C 3253 0.019 -0.482 1.925 + 231THR O 3254 -0.013 -0.408 2.019 + 232THR N 3255 0.127 -0.456 1.848 + 232THR HN 3256 0.145 -0.514 1.769 + 232THR CA 3257 0.213 -0.340 1.861 + 232THR HA 3258 0.196 -0.292 1.956 + 232THR CB 3259 0.362 -0.373 1.851 + 232THR HB 3260 0.384 -0.425 1.755 + 232THR OG1 3261 0.400 -0.457 1.959 + 232THR HG1 3262 0.486 -0.498 1.930 + 232THR CG2 3263 0.447 -0.245 1.863 + 232THR HG21 3264 0.424 -0.191 1.957 + 232THR HG22 3265 0.431 -0.178 1.776 + 232THR HG23 3266 0.554 -0.273 1.865 + 232THR C 3267 0.173 -0.246 1.750 + 232THR O 3268 0.177 -0.280 1.632 + 233VAL N 3269 0.123 -0.126 1.786 + 233VAL HN 3270 0.121 -0.101 1.882 + 233VAL CA 3271 0.065 -0.031 1.692 + 233VAL HA 3272 -0.013 -0.082 1.638 + 233VAL CB 3273 0.001 0.086 1.768 + 233VAL HB 3274 0.076 0.131 1.837 + 233VAL CG1 3275 -0.050 0.197 1.673 + 233VAL HG11 3276 -0.116 0.152 1.595 + 233VAL HG12 3277 0.033 0.249 1.621 + 233VAL HG13 3278 -0.109 0.273 1.729 + 233VAL CG2 3279 -0.118 0.031 1.850 + 233VAL HG21 3280 -0.087 -0.048 1.920 + 233VAL HG22 3281 -0.194 -0.013 1.781 + 233VAL HG23 3282 -0.167 0.113 1.907 + 233VAL C 3283 0.162 0.021 1.587 + 233VAL O 3284 0.129 0.026 1.468 + 234GLY N 3285 0.284 0.059 1.628 + 234GLY HN 3286 0.313 0.038 1.722 + 234GLY CA 3287 0.383 0.121 1.542 + 234GLY HA1 3288 0.437 0.190 1.602 + 234GLY HA2 3289 0.335 0.168 1.457 + 234GLY C 3290 0.484 0.025 1.490 + 234GLY O 3291 0.473 -0.095 1.507 + 235GLN N 3292 0.590 0.080 1.427 + 235GLN HN 3293 0.593 0.178 1.410 + 235GLN CA 3294 0.698 0.004 1.369 + 235GLN HA 3295 0.655 -0.063 1.297 + 235GLN CB 3296 0.792 0.101 1.292 + 235GLN HB1 3297 0.843 0.171 1.362 + 235GLN HB2 3298 0.725 0.163 1.227 + 235GLN CG 3299 0.896 0.035 1.197 + 235GLN HG1 3300 0.931 0.112 1.125 + 235GLN HG2 3301 0.844 -0.044 1.139 + 235GLN CD 3302 1.020 -0.023 1.267 + 235GLN OE1 3303 1.085 0.038 1.352 + 235GLN NE2 3304 1.058 -0.145 1.224 + 235GLN HE21 3305 1.144 -0.183 1.263 + 235GLN HE22 3306 1.008 -0.192 1.153 + 235GLN C 3307 0.774 -0.081 1.471 + 235GLN O 3308 0.817 -0.036 1.576 + 236GLU N 3309 0.788 -0.212 1.438 + 236GLU HN 3310 0.746 -0.246 1.354 + 236GLU CA 3311 0.844 -0.312 1.525 + 236GLU HA 3312 0.916 -0.266 1.590 + 236GLU CB 3313 0.731 -0.381 1.608 + 236GLU HB1 3314 0.655 -0.421 1.536 + 236GLU HB2 3315 0.680 -0.301 1.667 + 236GLU CG 3316 0.775 -0.495 1.702 + 236GLU HG1 3317 0.849 -0.458 1.776 + 236GLU HG2 3318 0.820 -0.578 1.645 + 236GLU CD 3319 0.659 -0.555 1.782 + 236GLU OE1 3320 0.566 -0.614 1.720 + 236GLU OE2 3321 0.661 -0.544 1.907 + 236GLU C 3322 0.917 -0.412 1.438 + 236GLU O 3323 0.873 -0.446 1.327 + 237ILE N 3324 1.034 -0.461 1.482 + 237ILE HN 3325 1.068 -0.439 1.573 + 237ILE CA 3326 1.107 -0.565 1.412 + 237ILE HA 3327 1.083 -0.560 1.306 + 237ILE CB 3328 1.258 -0.550 1.426 + 237ILE HB 3329 1.280 -0.444 1.400 + 237ILE CG2 3330 1.303 -0.578 1.571 + 237ILE HG21 3331 1.293 -0.687 1.594 + 237ILE HG22 3332 1.242 -0.522 1.645 + 237ILE HG23 3333 1.410 -0.551 1.585 + 237ILE CG1 3334 1.337 -0.636 1.323 + 237ILE HG11 3335 1.289 -0.623 1.223 + 237ILE HG12 3336 1.329 -0.744 1.350 + 237ILE CD 3337 1.485 -0.597 1.312 + 237ILE HD1 3338 1.538 -0.619 1.407 + 237ILE HD2 3339 1.496 -0.489 1.288 + 237ILE HD3 3340 1.533 -0.656 1.232 + 237ILE C 3341 1.061 -0.701 1.461 + 237ILE O 3342 1.021 -0.718 1.577 + 238CYS N 3343 1.064 -0.801 1.373 + 238CYS HN 3344 1.101 -0.788 1.282 + 238CYS CA 3345 1.015 -0.934 1.403 + 238CYS HA 3346 1.022 -0.953 1.508 + 238CYS CB 3347 0.868 -0.954 1.359 + 238CYS HB1 3348 0.803 -0.908 1.437 + 238CYS HB2 3349 0.842 -1.062 1.355 + 238CYS SG 3350 0.832 -0.873 1.200 + 238CYS HG1 3351 0.845 -0.749 1.247 + 238CYS C 3352 1.107 -1.033 1.336 + 238CYS O 3353 1.184 -0.999 1.248 + 239GLU N 3354 1.101 -1.161 1.383 + 239GLU HN 3355 1.032 -1.189 1.449 + 239GLU CA 3356 1.204 -1.258 1.354 + 239GLU HA 3357 1.285 -1.212 1.299 + 239GLU CB 3358 1.260 -1.318 1.486 + 239GLU HB1 3359 1.340 -1.389 1.458 + 239GLU HB2 3360 1.179 -1.374 1.539 + 239GLU CG 3361 1.320 -1.216 1.585 + 239GLU HG1 3362 1.364 -1.270 1.672 + 239GLU HG2 3363 1.242 -1.146 1.623 + 239GLU CD 3364 1.433 -1.134 1.523 + 239GLU OE1 3365 1.531 -1.199 1.481 + 239GLU OE2 3366 1.424 -1.008 1.527 + 239GLU C 3367 1.152 -1.373 1.271 + 239GLU O 3368 1.051 -1.438 1.306 + 240GLY N 3369 1.222 -1.409 1.162 + 240GLY HN 3370 1.297 -1.349 1.131 + 240GLY CA 3371 1.198 -1.528 1.079 + 240GLY HA1 3372 1.228 -1.613 1.138 + 240GLY HA2 3373 1.258 -1.515 0.990 + 240GLY C 3374 1.056 -1.550 1.035 + 240GLY O 3375 0.987 -1.459 0.992 + 241ASP N 3376 1.004 -1.673 1.048 + 241ASP HN 3377 1.061 -1.751 1.072 + 241ASP CA 3378 0.868 -1.706 1.009 + 241ASP HA 3379 0.837 -1.640 0.929 + 241ASP CB 3380 0.860 -1.852 0.960 + 241ASP HB1 3381 0.757 -1.877 0.929 + 241ASP HB2 3382 0.890 -1.923 1.041 + 241ASP CG 3383 0.955 -1.874 0.842 + 241ASP OD1 3384 0.908 -1.861 0.722 + 241ASP OD2 3385 1.074 -1.891 0.863 + 241ASP C 3386 0.772 -1.679 1.126 + 241ASP O 3387 0.653 -1.714 1.124 + 242GLY N 3388 0.821 -1.610 1.231 + 242GLY HN 3389 0.918 -1.583 1.230 + 242GLY CA 3390 0.743 -1.551 1.338 + 242GLY HA1 3391 0.808 -1.536 1.422 + 242GLY HA2 3392 0.658 -1.615 1.360 + 242GLY C 3393 0.691 -1.416 1.300 + 242GLY O 3394 0.605 -1.361 1.370 + 243CYS N 3395 0.743 -1.357 1.190 + 243CYS HN 3396 0.818 -1.402 1.142 + 243CYS CA 3397 0.693 -1.236 1.127 + 243CYS HA 3398 0.693 -1.157 1.201 + 243CYS CB 3399 0.779 -1.194 1.005 + 243CYS HB1 3400 0.736 -1.102 0.959 + 243CYS HB2 3401 0.774 -1.274 0.928 + 243CYS SG 3402 0.953 -1.162 1.048 + 243CYS HG1 3403 0.986 -1.288 1.071 + 243CYS C 3404 0.550 -1.250 1.079 + 243CYS O 3405 0.468 -1.161 1.097 + 244GLY N 3406 0.518 -1.366 1.019 + 244GLY HN 3407 0.588 -1.437 1.009 + 244GLY CA 3408 0.391 -1.391 0.952 + 244GLY HA1 3409 0.311 -1.356 1.015 + 244GLY HA2 3410 0.387 -1.497 0.932 + 244GLY C 3411 0.379 -1.324 0.819 + 244GLY O 3412 0.478 -1.294 0.752 + 245GLY N 3413 0.253 -1.307 0.775 + 245GLY HN 3414 0.178 -1.341 0.832 + 245GLY CA 3415 0.215 -1.250 0.647 + 245GLY HA1 3416 0.258 -1.151 0.642 + 245GLY HA2 3417 0.107 -1.249 0.642 + 245GLY C 3418 0.264 -1.326 0.527 + 245GLY O 3419 0.295 -1.446 0.531 + 246THR N 3420 0.267 -1.257 0.414 + 246THR HN 3421 0.235 -1.161 0.418 + 246THR CA 3422 0.297 -1.309 0.280 + 246THR HA 3423 0.224 -1.385 0.258 + 246THR CB 3424 0.283 -1.199 0.177 + 246THR HB 3425 0.348 -1.112 0.203 + 246THR OG1 3426 0.147 -1.158 0.175 + 246THR HG1 3427 0.131 -1.100 0.251 + 246THR CG2 3428 0.318 -1.246 0.035 + 246THR HG21 3429 0.257 -1.334 0.007 + 246THR HG22 3430 0.426 -1.271 0.024 + 246THR HG23 3431 0.297 -1.164 -0.038 + 246THR C 3432 0.431 -1.376 0.268 + 246THR O 3433 0.447 -1.479 0.201 + 247TYR N 3434 0.533 -1.321 0.336 + 247TYR HN 3435 0.515 -1.242 0.394 + 247TYR CA 3436 0.671 -1.360 0.322 + 247TYR HA 3437 0.687 -1.403 0.223 + 247TYR CB 3438 0.763 -1.237 0.339 + 247TYR HB1 3439 0.870 -1.265 0.324 + 247TYR HB2 3440 0.752 -1.193 0.441 + 247TYR CG 3441 0.729 -1.131 0.237 + 247TYR CD1 3442 0.780 -1.142 0.107 + 247TYR HD1 3443 0.841 -1.227 0.080 + 247TYR CE1 3444 0.753 -1.044 0.010 + 247TYR HE1 3445 0.794 -1.053 -0.089 + 247TYR CZ 3446 0.673 -0.935 0.043 + 247TYR OH 3447 0.654 -0.837 -0.056 + 247TYR HH 3448 0.743 -0.802 -0.078 + 247TYR CD2 3449 0.648 -1.020 0.269 + 247TYR HD2 3450 0.608 -1.010 0.369 + 247TYR CE2 3451 0.619 -0.923 0.172 + 247TYR HE2 3452 0.557 -0.837 0.196 + 247TYR C 3453 0.714 -1.467 0.422 + 247TYR O 3454 0.831 -1.492 0.440 + 248SER N 3455 0.617 -1.533 0.490 + 248SER HN 3456 0.520 -1.511 0.477 + 248SER CA 3457 0.647 -1.641 0.584 + 248SER HA 3458 0.750 -1.672 0.572 + 248SER CB 3459 0.624 -1.600 0.732 + 248SER HB1 3460 0.653 -1.683 0.800 + 248SER HB2 3461 0.516 -1.577 0.748 + 248SER OG 3462 0.702 -1.484 0.763 + 248SER HG1 3463 0.648 -1.408 0.732 + 248SER C 3464 0.564 -1.763 0.556 + 248SER O 3465 0.455 -1.755 0.495 + 249ASP N 3466 0.610 -1.883 0.595 + 249ASP HN 3467 0.699 -1.891 0.643 + 249ASP CA 3468 0.539 -2.009 0.572 + 249ASP HA 3469 0.515 -2.009 0.467 + 249ASP CB 3470 0.630 -2.134 0.597 + 249ASP HB1 3471 0.729 -2.115 0.550 + 249ASP HB2 3472 0.584 -2.220 0.545 + 249ASP CG 3473 0.654 -2.178 0.742 + 249ASP OD1 3474 0.650 -2.094 0.833 + 249ASP OD2 3475 0.689 -2.299 0.757 + 249ASP C 3476 0.406 -2.017 0.646 + 249ASP O 3477 0.304 -2.067 0.593 + 250ASN N 3478 0.402 -1.966 0.768 + 250ASN HN 3479 0.490 -1.937 0.807 + 250ASN CA 3480 0.285 -1.954 0.851 + 250ASN HA 3481 0.206 -2.014 0.810 + 250ASN CB 3482 0.317 -2.002 0.995 + 250ASN HB1 3483 0.403 -1.944 1.034 + 250ASN HB2 3484 0.347 -2.109 0.991 + 250ASN CG 3485 0.197 -1.987 1.087 + 250ASN OD1 3486 0.084 -1.968 1.044 + 250ASN ND2 3487 0.222 -1.992 1.220 + 250ASN HD21 3488 0.143 -1.975 1.280 + 250ASN HD22 3489 0.316 -1.996 1.251 + 250ASN C 3490 0.241 -1.809 0.848 + 250ASN O 3491 0.299 -1.722 0.909 + 251ARG N 3492 0.131 -1.783 0.773 + 251ARG HN 3493 0.084 -1.858 0.729 + 251ARG CA 3494 0.078 -1.650 0.749 + 251ARG HA 3495 0.159 -1.590 0.710 + 251ARG CB 3496 -0.032 -1.659 0.641 + 251ARG HB1 3497 -0.112 -1.729 0.675 + 251ARG HB2 3498 0.017 -1.703 0.550 + 251ARG CG 3499 -0.096 -1.525 0.601 + 251ARG HG1 3500 -0.015 -1.451 0.583 + 251ARG HG2 3501 -0.157 -1.487 0.687 + 251ARG CD 3502 -0.187 -1.532 0.477 + 251ARG HD1 3503 -0.275 -1.597 0.498 + 251ARG HD2 3504 -0.131 -1.576 0.391 + 251ARG NE 3505 -0.234 -1.395 0.445 + 251ARG HE 3506 -0.325 -1.361 0.482 + 251ARG CZ 3507 -0.176 -1.308 0.363 + 251ARG NH1 3508 -0.065 -1.340 0.295 + 251ARG HH11 3509 -0.025 -1.427 0.308 + 251ARG HH12 3510 -0.025 -1.268 0.237 + 251ARG NH2 3511 -0.227 -1.191 0.347 + 251ARG HH21 3512 -0.308 -1.165 0.402 + 251ARG HH22 3513 -0.184 -1.122 0.288 + 251ARG C 3514 0.030 -1.579 0.875 + 251ARG O 3515 0.052 -1.461 0.895 + 252TYR N 3516 -0.033 -1.654 0.967 + 252TYR HN 3517 -0.043 -1.752 0.955 + 252TYR CA 3518 -0.103 -1.597 1.082 + 252TYR HA 3519 -0.120 -1.491 1.066 + 252TYR CB 3520 -0.240 -1.667 1.101 + 252TYR HB1 3521 -0.301 -1.615 1.178 + 252TYR HB2 3522 -0.227 -1.773 1.132 + 252TYR CG 3523 -0.316 -1.664 0.971 + 252TYR CD1 3524 -0.380 -1.546 0.931 + 252TYR HD1 3525 -0.377 -1.458 0.993 + 252TYR CE1 3526 -0.451 -1.542 0.810 + 252TYR HE1 3527 -0.502 -1.450 0.782 + 252TYR CZ 3528 -0.459 -1.655 0.729 + 252TYR OH 3529 -0.534 -1.650 0.609 + 252TYR HH 3530 -0.569 -1.558 0.599 + 252TYR CD2 3531 -0.323 -1.777 0.888 + 252TYR HD2 3532 -0.273 -1.868 0.918 + 252TYR CE2 3533 -0.393 -1.773 0.767 + 252TYR HE2 3534 -0.399 -1.860 0.703 + 252TYR C 3535 -0.019 -1.611 1.207 + 252TYR O 3536 -0.068 -1.602 1.321 + 253GLY N 3537 0.112 -1.635 1.190 + 253GLY HN 3538 0.146 -1.643 1.096 + 253GLY CA 3539 0.207 -1.653 1.299 + 253GLY HA1 3540 0.299 -1.691 1.255 + 253GLY HA2 3541 0.165 -1.720 1.372 + 253GLY C 3542 0.244 -1.525 1.370 + 253GLY O 3543 0.283 -1.528 1.487 + 254GLY N 3544 0.235 -1.411 1.299 + 254GLY HN 3545 0.195 -1.413 1.207 + 254GLY CA 3546 0.284 -1.282 1.344 + 254GLY HA1 3547 0.292 -1.220 1.256 + 254GLY HA2 3548 0.379 -1.298 1.392 + 254GLY C 3549 0.201 -1.207 1.443 + 254GLY O 3550 0.094 -1.248 1.489 + 255THR N 3551 0.253 -1.088 1.480 + 255THR HN 3552 0.341 -1.057 1.444 + 255THR CA 3553 0.192 -0.992 1.571 + 255THR HA 3554 0.141 -1.046 1.649 + 255THR CB 3555 0.293 -0.897 1.635 + 255THR HB 3556 0.250 -0.797 1.660 + 255THR OG1 3557 0.408 -0.879 1.553 + 255THR HG1 3558 0.453 -0.799 1.586 + 255THR CG2 3559 0.343 -0.960 1.766 + 255THR HG21 3560 0.385 -1.061 1.747 + 255THR HG22 3561 0.259 -0.970 1.838 + 255THR HG23 3562 0.421 -0.896 1.812 + 255THR C 3563 0.086 -0.909 1.501 + 255THR O 3564 -0.003 -0.853 1.566 + 256CYS N 3565 0.093 -0.901 1.368 + 256CYS HN 3566 0.167 -0.947 1.319 + 256CYS CA 3567 -0.007 -0.836 1.285 + 256CYS HA 3568 -0.063 -0.766 1.344 + 256CYS CB 3569 0.057 -0.761 1.166 + 256CYS HB1 3570 -0.019 -0.735 1.089 + 256CYS HB2 3571 0.131 -0.828 1.116 + 256CYS SG 3572 0.138 -0.607 1.215 + 256CYS C 3573 -0.107 -0.935 1.231 + 256CYS O 3574 -0.082 -1.055 1.223 + 257ASP N 3575 -0.225 -0.884 1.195 + 257ASP HN 3576 -0.247 -0.787 1.207 + 257ASP CA 3577 -0.326 -0.955 1.120 + 257ASP HA 3578 -0.320 -1.061 1.140 + 257ASP CB 3579 -0.463 -0.904 1.168 + 257ASP HB1 3580 -0.461 -0.792 1.168 + 257ASP HB2 3581 -0.485 -0.938 1.271 + 257ASP CG 3582 -0.579 -0.944 1.079 + 257ASP OD1 3583 -0.570 -1.052 1.011 + 257ASP OD2 3584 -0.680 -0.874 1.084 + 257ASP C 3585 -0.302 -0.924 0.972 + 257ASP O 3586 -0.303 -0.807 0.938 + 258PRO N 3587 -0.281 -1.020 0.882 + 258PRO CD 3588 -0.249 -1.158 0.917 + 258PRO HD1 3589 -0.340 -1.210 0.955 + 258PRO HD2 3590 -0.168 -1.160 0.994 + 258PRO CA 3591 -0.239 -0.986 0.747 + 258PRO HA 3592 -0.195 -0.887 0.741 + 258PRO CB 3593 -0.140 -1.099 0.714 + 258PRO HB1 3594 -0.041 -1.072 0.754 + 258PRO HB2 3595 -0.130 -1.117 0.604 + 258PRO CG 3596 -0.197 -1.220 0.788 + 258PRO HG1 3597 -0.283 -1.263 0.730 + 258PRO HG2 3598 -0.122 -1.299 0.805 + 258PRO C 3599 -0.356 -0.991 0.652 + 258PRO O 3600 -0.336 -0.962 0.534 + 259ASP N 3601 -0.477 -1.031 0.697 + 259ASP HN 3602 -0.491 -1.055 0.793 + 259ASP CA 3603 -0.591 -1.044 0.609 + 259ASP HA 3604 -0.561 -1.037 0.505 + 259ASP CB 3605 -0.664 -1.180 0.631 + 259ASP HB1 3606 -0.763 -1.177 0.580 + 259ASP HB2 3607 -0.682 -1.195 0.739 + 259ASP CG 3608 -0.587 -1.300 0.576 + 259ASP OD1 3609 -0.470 -1.288 0.530 + 259ASP OD2 3610 -0.643 -1.414 0.581 + 259ASP C 3611 -0.685 -0.926 0.631 + 259ASP O 3612 -0.737 -0.869 0.535 + 260GLY N 3613 -0.702 -0.881 0.758 + 260GLY HN 3614 -0.658 -0.927 0.835 + 260GLY CA 3615 -0.794 -0.775 0.795 + 260GLY HA1 3616 -0.771 -0.688 0.737 + 260GLY HA2 3617 -0.782 -0.757 0.900 + 260GLY C 3618 -0.940 -0.807 0.775 + 260GLY O 3619 -0.980 -0.919 0.743 + 261CYS N 3620 -1.026 -0.707 0.798 + 261CYS HN 3621 -0.990 -0.618 0.823 + 261CYS CA 3622 -1.171 -0.719 0.783 + 261CYS HA 3623 -1.201 -0.823 0.775 + 261CYS CB 3624 -1.240 -0.654 0.907 + 261CYS HB1 3625 -1.199 -0.552 0.920 + 261CYS HB2 3626 -1.209 -0.714 0.995 + 261CYS SG 3627 -1.421 -0.645 0.903 + 261CYS C 3628 -1.208 -0.651 0.653 + 261CYS O 3629 -1.255 -0.538 0.652 + 262ASP N 3630 -1.177 -0.717 0.539 + 262ASP HN 3631 -1.147 -0.812 0.538 + 262ASP CA 3632 -1.191 -0.658 0.408 + 262ASP HA 3633 -1.153 -0.557 0.417 + 262ASP CB 3634 -1.102 -0.725 0.298 + 262ASP HB1 3635 -0.998 -0.725 0.337 + 262ASP HB2 3636 -1.103 -0.662 0.206 + 262ASP CG 3637 -1.134 -0.869 0.260 + 262ASP OD1 3638 -1.126 -0.957 0.347 + 262ASP OD2 3639 -1.159 -0.897 0.139 + 262ASP C 3640 -1.335 -0.640 0.364 + 262ASP O 3641 -1.421 -0.730 0.367 + 263TRP N 3642 -1.371 -0.520 0.319 + 263TRP HN 3643 -1.305 -0.444 0.324 + 263TRP CA 3644 -1.499 -0.496 0.258 + 263TRP HA 3645 -1.566 -0.580 0.274 + 263TRP CB 3646 -1.566 -0.368 0.314 + 263TRP HB1 3647 -1.505 -0.279 0.287 + 263TRP HB2 3648 -1.561 -0.379 0.425 + 263TRP CG 3649 -1.709 -0.347 0.275 + 263TRP CD1 3650 -1.761 -0.331 0.149 + 263TRP HD1 3651 -1.700 -0.327 0.059 + 263TRP NE1 3652 -1.898 -0.321 0.155 + 263TRP HE1 3653 -1.960 -0.314 0.080 + 263TRP CE2 3654 -1.938 -0.330 0.285 + 263TRP CD2 3655 -1.822 -0.344 0.365 + 263TRP CE3 3656 -1.834 -0.352 0.503 + 263TRP HE3 3657 -1.747 -0.365 0.566 + 263TRP CZ3 3658 -1.962 -0.348 0.559 + 263TRP HZ3 3659 -1.973 -0.358 0.667 + 263TRP CZ2 3660 -2.065 -0.328 0.341 + 263TRP HZ2 3661 -2.153 -0.322 0.279 + 263TRP CH2 3662 -2.076 -0.338 0.479 + 263TRP HH2 3663 -2.173 -0.341 0.526 + 263TRP C 3664 -1.475 -0.484 0.109 + 263TRP O 3665 -1.422 -0.384 0.061 + 264ASN N 3666 -1.517 -0.586 0.033 + 264ASN HN 3667 -1.555 -0.667 0.076 + 264ASN CA 3668 -1.509 -0.586 -0.112 + 264ASN HA 3669 -1.471 -0.492 -0.148 + 264ASN CB 3670 -1.408 -0.696 -0.159 + 264ASN HB1 3671 -1.432 -0.791 -0.108 + 264ASN HB2 3672 -1.307 -0.664 -0.125 + 264ASN CG 3673 -1.406 -0.723 -0.310 + 264ASN OD1 3674 -1.499 -0.701 -0.385 + 264ASN ND2 3675 -1.290 -0.779 -0.356 + 264ASN HD21 3676 -1.282 -0.796 -0.454 + 264ASN HD22 3677 -1.214 -0.794 -0.294 + 264ASN C 3678 -1.653 -0.608 -0.159 + 264ASN O 3679 -1.711 -0.711 -0.127 + 265PRO N 3680 -1.718 -0.517 -0.234 + 265PRO CD 3681 -1.673 -0.378 -0.247 + 265PRO HD1 3682 -1.603 -0.371 -0.333 + 265PRO HD2 3683 -1.621 -0.340 -0.156 + 265PRO CA 3684 -1.861 -0.530 -0.261 + 265PRO HA 3685 -1.912 -0.543 -0.167 + 265PRO CB 3686 -1.896 -0.399 -0.333 + 265PRO HB1 3687 -2.003 -0.372 -0.320 + 265PRO HB2 3688 -1.873 -0.407 -0.442 + 265PRO CG 3689 -1.801 -0.296 -0.272 + 265PRO HG1 3690 -1.781 -0.210 -0.339 + 265PRO HG2 3691 -1.840 -0.259 -0.175 + 265PRO C 3692 -1.895 -0.650 -0.349 + 265PRO O 3693 -2.003 -0.706 -0.332 + 266TYR N 3694 -1.806 -0.689 -0.442 + 266TYR HN 3695 -1.719 -0.638 -0.452 + 266TYR CA 3696 -1.822 -0.808 -0.525 + 266TYR HA 3697 -1.917 -0.799 -0.576 + 266TYR CB 3698 -1.707 -0.818 -0.629 + 266TYR HB1 3699 -1.612 -0.854 -0.582 + 266TYR HB2 3700 -1.686 -0.717 -0.668 + 266TYR CG 3701 -1.742 -0.909 -0.745 + 266TYR CD1 3702 -1.738 -1.050 -0.734 + 266TYR HD1 3703 -1.712 -1.095 -0.640 + 266TYR CE1 3704 -1.766 -1.131 -0.845 + 266TYR HE1 3705 -1.765 -1.238 -0.835 + 266TYR CZ 3706 -1.795 -1.073 -0.969 + 266TYR OH 3707 -1.820 -1.155 -1.081 + 266TYR HH 3708 -1.823 -1.245 -1.048 + 266TYR CD2 3709 -1.773 -0.853 -0.870 + 266TYR HD2 3710 -1.776 -0.746 -0.880 + 266TYR CE2 3711 -1.799 -0.934 -0.982 + 266TYR HE2 3712 -1.822 -0.889 -1.077 + 266TYR C 3713 -1.826 -0.933 -0.439 + 266TYR O 3714 -1.910 -1.021 -0.456 + 267ARG N 3715 -1.735 -0.940 -0.339 + 267ARG HN 3716 -1.675 -0.861 -0.324 + 267ARG CA 3717 -1.716 -1.053 -0.250 + 267ARG HA 3718 -1.708 -1.142 -0.309 + 267ARG CB 3719 -1.586 -1.030 -0.168 + 267ARG HB1 3720 -1.601 -0.945 -0.097 + 267ARG HB2 3721 -1.506 -1.000 -0.239 + 267ARG CG 3722 -1.536 -1.153 -0.089 + 267ARG HG1 3723 -1.519 -1.235 -0.161 + 267ARG HG2 3724 -1.615 -1.185 -0.018 + 267ARG CD 3725 -1.407 -1.126 -0.007 + 267ARG HD1 3726 -1.427 -1.050 0.072 + 267ARG HD2 3727 -1.325 -1.089 -0.073 + 267ARG NE 3728 -1.367 -1.258 0.051 + 267ARG HE 3729 -1.383 -1.342 0.002 + 267ARG CZ 3730 -1.310 -1.269 0.173 + 267ARG NH1 3731 -1.277 -1.171 0.248 + 267ARG HH11 3732 -1.240 -1.178 0.343 + 267ARG HH12 3733 -1.274 -1.073 0.222 + 267ARG NH2 3734 -1.290 -1.393 0.216 + 267ARG HH21 3735 -1.321 -1.469 0.164 + 267ARG HH22 3736 -1.247 -1.400 0.307 + 267ARG C 3737 -1.836 -1.071 -0.156 + 267ARG O 3738 -1.869 -1.181 -0.113 + 268LEU N 3739 -1.909 -0.961 -0.132 + 268LEU HN 3740 -1.878 -0.873 -0.167 + 268LEU CA 3741 -2.027 -0.958 -0.048 + 268LEU HA 3742 -2.025 -1.041 0.021 + 268LEU CB 3743 -2.028 -0.826 0.033 + 268LEU HB1 3744 -2.122 -0.816 0.090 + 268LEU HB2 3745 -2.022 -0.740 -0.038 + 268LEU CG 3746 -1.910 -0.816 0.132 + 268LEU HG 3747 -1.815 -0.837 0.079 + 268LEU CD1 3748 -1.897 -0.674 0.189 + 268LEU HD11 3749 -1.983 -0.647 0.253 + 268LEU HD12 3750 -1.889 -0.600 0.106 + 268LEU HD13 3751 -1.805 -0.665 0.250 + 268LEU CD2 3752 -1.924 -0.919 0.246 + 268LEU HD21 3753 -1.924 -1.022 0.207 + 268LEU HD22 3754 -2.017 -0.902 0.303 + 268LEU HD23 3755 -1.838 -0.910 0.316 + 268LEU C 3756 -2.155 -0.974 -0.129 + 268LEU O 3757 -2.266 -0.977 -0.078 + 269GLY N 3758 -2.141 -0.995 -0.262 + 269GLY HN 3759 -2.049 -0.986 -0.303 + 269GLY CA 3760 -2.247 -1.045 -0.348 + 269GLY HA1 3761 -2.328 -1.084 -0.288 + 269GLY HA2 3762 -2.203 -1.122 -0.411 + 269GLY C 3763 -2.308 -0.944 -0.440 + 269GLY O 3764 -2.398 -0.975 -0.516 + 270ASN N 3765 -2.261 -0.817 -0.437 + 270ASN HN 3766 -2.186 -0.792 -0.376 + 270ASN CA 3767 -2.308 -0.717 -0.530 + 270ASN HA 3768 -2.403 -0.749 -0.572 + 270ASN CB 3769 -2.332 -0.580 -0.461 + 270ASN HB1 3770 -2.234 -0.535 -0.432 + 270ASN HB2 3771 -2.391 -0.598 -0.368 + 270ASN CG 3772 -2.409 -0.484 -0.551 + 270ASN OD1 3773 -2.439 -0.510 -0.667 + 270ASN ND2 3774 -2.449 -0.368 -0.492 + 270ASN HD21 3775 -2.493 -0.300 -0.553 + 270ASN HD22 3776 -2.421 -0.349 -0.400 + 270ASN C 3777 -2.210 -0.706 -0.646 + 270ASN O 3778 -2.110 -0.635 -0.642 + 271THR N 3779 -2.240 -0.775 -0.757 + 271THR HN 3780 -2.321 -0.832 -0.762 + 271THR CA 3781 -2.145 -0.793 -0.867 + 271THR HA 3782 -2.044 -0.781 -0.831 + 271THR CB 3783 -2.160 -0.931 -0.929 + 271THR HB 3784 -2.089 -0.945 -1.014 + 271THR OG1 3785 -2.294 -0.955 -0.971 + 271THR HG1 3786 -2.312 -0.892 -1.041 + 271THR CG2 3787 -2.127 -1.036 -0.822 + 271THR HG21 3788 -2.202 -1.037 -0.741 + 271THR HG22 3789 -2.027 -1.017 -0.777 + 271THR HG23 3790 -2.126 -1.136 -0.870 + 271THR C 3791 -2.169 -0.691 -0.975 + 271THR O 3792 -2.109 -0.696 -1.084 + 272SER N 3793 -2.262 -0.597 -0.952 + 272SER HN 3794 -2.312 -0.600 -0.866 + 272SER CA 3795 -2.297 -0.494 -1.048 + 272SER HA 3796 -2.242 -0.506 -1.140 + 272SER CB 3797 -2.449 -0.496 -1.082 + 272SER HB1 3798 -2.475 -0.414 -1.151 + 272SER HB2 3799 -2.508 -0.482 -0.988 + 272SER OG 3800 -2.485 -0.621 -1.142 + 272SER HG1 3801 -2.434 -0.627 -1.224 + 272SER C 3802 -2.262 -0.357 -0.995 + 272SER O 3803 -2.286 -0.256 -1.061 + 273PHE N 3804 -2.204 -0.347 -0.873 + 273PHE HN 3805 -2.183 -0.429 -0.820 + 273PHE CA 3806 -2.165 -0.219 -0.817 + 273PHE HA 3807 -2.250 -0.153 -0.830 + 273PHE CB 3808 -2.136 -0.231 -0.665 + 273PHE HB1 3809 -2.051 -0.301 -0.646 + 273PHE HB2 3810 -2.225 -0.271 -0.613 + 273PHE CG 3811 -2.104 -0.097 -0.604 + 273PHE CD1 3812 -2.200 0.006 -0.609 + 273PHE HD1 3813 -2.296 -0.013 -0.655 + 273PHE CE1 3814 -2.172 0.132 -0.555 + 273PHE HE1 3815 -2.246 0.211 -0.560 + 273PHE CZ 3816 -2.049 0.156 -0.494 + 273PHE HZ 3817 -2.027 0.253 -0.453 + 273PHE CD2 3818 -1.980 -0.071 -0.543 + 273PHE HD2 3819 -1.905 -0.149 -0.539 + 273PHE CE2 3820 -1.952 0.054 -0.488 + 273PHE HE2 3821 -1.856 0.072 -0.442 + 273PHE C 3822 -2.049 -0.152 -0.890 + 273PHE O 3823 -2.050 -0.032 -0.918 + 274TYR N 3824 -1.945 -0.229 -0.924 + 274TYR HN 3825 -1.947 -0.328 -0.913 + 274TYR CA 3826 -1.818 -0.172 -0.962 + 274TYR HA 3827 -1.831 -0.073 -1.003 + 274TYR CB 3828 -1.726 -0.168 -0.837 + 274TYR HB1 3829 -1.714 -0.270 -0.795 + 274TYR HB2 3830 -1.776 -0.107 -0.758 + 274TYR CG 3831 -1.589 -0.111 -0.860 + 274TYR CD1 3832 -1.566 0.026 -0.839 + 274TYR HD1 3833 -1.648 0.090 -0.811 + 274TYR CE1 3834 -1.436 0.079 -0.846 + 274TYR HE1 3835 -1.419 0.184 -0.827 + 274TYR CZ 3836 -1.328 -0.005 -0.875 + 274TYR OH 3837 -1.198 0.046 -0.882 + 274TYR HH 3838 -1.139 -0.028 -0.900 + 274TYR CD2 3839 -1.479 -0.194 -0.891 + 274TYR HD2 3840 -1.494 -0.300 -0.905 + 274TYR CE2 3841 -1.350 -0.141 -0.899 + 274TYR HE2 3842 -1.266 -0.206 -0.921 + 274TYR C 3843 -1.761 -0.259 -1.071 + 274TYR O 3844 -1.764 -0.382 -1.061 + 275GLY N 3845 -1.711 -0.197 -1.179 + 275GLY HN 3846 -1.716 -0.098 -1.189 + 275GLY CA 3847 -1.655 -0.271 -1.291 + 275GLY HA1 3848 -1.710 -0.362 -1.306 + 275GLY HA2 3849 -1.550 -0.285 -1.268 + 275GLY C 3850 -1.664 -0.189 -1.418 + 275GLY O 3851 -1.712 -0.078 -1.416 + 276PRO N 3852 -1.617 -0.241 -1.531 + 276PRO CD 3853 -1.539 -0.365 -1.541 + 276PRO HD1 3854 -1.602 -0.441 -1.591 + 276PRO HD2 3855 -1.503 -0.405 -1.443 + 276PRO CA 3856 -1.594 -0.154 -1.647 + 276PRO HA 3857 -1.567 -0.055 -1.614 + 276PRO CB 3858 -1.478 -0.221 -1.724 + 276PRO HB1 3859 -1.401 -0.146 -1.752 + 276PRO HB2 3860 -1.512 -0.274 -1.815 + 276PRO CG 3861 -1.420 -0.326 -1.628 + 276PRO HG1 3862 -1.375 -0.412 -1.680 + 276PRO HG2 3863 -1.342 -0.278 -1.564 + 276PRO C 3864 -1.715 -0.144 -1.736 + 276PRO O 3865 -1.763 -0.245 -1.788 + 277GLY N 3866 -1.763 -0.021 -1.764 + 277GLY HN 3867 -1.726 0.062 -1.719 + 277GLY CA 3868 -1.875 0.002 -1.853 + 277GLY HA1 3869 -1.904 -0.090 -1.903 + 277GLY HA2 3870 -1.846 0.080 -1.922 + 277GLY C 3871 -1.995 0.051 -1.779 + 277GLY O 3872 -2.002 0.056 -1.656 + 278SER N 3873 -2.100 0.085 -1.854 + 278SER HN 3874 -2.098 0.075 -1.954 + 278SER CA 3875 -2.218 0.150 -1.800 + 278SER HA 3876 -2.191 0.208 -1.714 + 278SER CB 3877 -2.279 0.245 -1.906 + 278SER HB1 3878 -2.204 0.325 -1.925 + 278SER HB2 3879 -2.372 0.293 -1.869 + 278SER OG 3880 -2.303 0.176 -2.029 + 278SER HG1 3881 -2.379 0.119 -2.014 + 278SER C 3882 -2.323 0.049 -1.755 + 278SER O 3883 -2.439 0.081 -1.734 + 279SER N 3884 -2.280 -0.076 -1.735 + 279SER HN 3885 -2.186 -0.101 -1.758 + 279SER CA 3886 -2.357 -0.184 -1.678 + 279SER HA 3887 -2.463 -0.166 -1.692 + 279SER CB 3888 -2.316 -0.318 -1.745 + 279SER HB1 3889 -2.357 -0.319 -1.848 + 279SER HB2 3890 -2.359 -0.406 -1.691 + 279SER OG 3891 -2.174 -0.331 -1.753 + 279SER HG1 3892 -2.141 -0.359 -1.666 + 279SER C 3893 -2.333 -0.196 -1.530 + 279SER O 3894 -2.394 -0.279 -1.463 + 280PHE N 3895 -2.244 -0.109 -1.477 + 280PHE HN 3896 -2.199 -0.042 -1.535 + 280PHE CA 3897 -2.204 -0.105 -1.339 + 280PHE HA 3898 -2.258 -0.180 -1.283 + 280PHE CB 3899 -2.052 -0.127 -1.321 + 280PHE HB1 3900 -2.022 -0.119 -1.214 + 280PHE HB2 3901 -1.993 -0.051 -1.379 + 280PHE CG 3902 -2.015 -0.264 -1.371 + 280PHE CD1 3903 -2.010 -0.373 -1.283 + 280PHE HD1 3904 -2.034 -0.358 -1.179 + 280PHE CE1 3905 -1.970 -0.500 -1.327 + 280PHE HE1 3906 -1.963 -0.581 -1.257 + 280PHE CZ 3907 -1.935 -0.518 -1.462 + 280PHE HZ 3908 -1.903 -0.615 -1.496 + 280PHE CD2 3909 -1.978 -0.284 -1.505 + 280PHE HD2 3910 -1.977 -0.200 -1.573 + 280PHE CE2 3911 -1.939 -0.411 -1.551 + 280PHE HE2 3912 -1.911 -0.424 -1.654 + 280PHE C 3913 -2.243 0.029 -1.280 + 280PHE O 3914 -2.253 0.131 -1.350 + 281THR N 3915 -2.274 0.031 -1.150 + 281THR HN 3916 -2.271 -0.055 -1.097 + 281THR CA 3917 -2.312 0.150 -1.075 + 281THR HA 3918 -2.397 0.194 -1.124 + 281THR CB 3919 -2.349 0.117 -0.931 + 281THR HB 3920 -2.259 0.086 -0.873 + 281THR OG1 3921 -2.442 0.009 -0.925 + 281THR HG1 3922 -2.513 0.028 -0.989 + 281THR CG2 3923 -2.415 0.236 -0.861 + 281THR HG21 3924 -2.502 0.272 -0.919 + 281THR HG22 3925 -2.342 0.320 -0.850 + 281THR HG23 3926 -2.448 0.207 -0.759 + 281THR C 3927 -2.202 0.256 -1.075 + 281THR O 3928 -2.227 0.373 -1.100 + 282LEU N 3929 -2.077 0.212 -1.056 + 282LEU HN 3930 -2.061 0.116 -1.031 + 282LEU CA 3931 -1.958 0.292 -1.073 + 282LEU HA 3932 -1.983 0.394 -1.096 + 282LEU CB 3933 -1.867 0.287 -0.947 + 282LEU HB1 3934 -1.774 0.345 -0.965 + 282LEU HB2 3935 -1.838 0.181 -0.928 + 282LEU CG 3936 -1.930 0.343 -0.818 + 282LEU HG 3937 -2.024 0.287 -0.797 + 282LEU CD1 3938 -1.835 0.319 -0.700 + 282LEU HD11 3939 -1.739 0.372 -0.715 + 282LEU HD12 3940 -1.813 0.210 -0.689 + 282LEU HD13 3941 -1.881 0.354 -0.606 + 282LEU CD2 3942 -1.962 0.493 -0.830 + 282LEU HD21 3943 -2.039 0.510 -0.907 + 282LEU HD22 3944 -1.870 0.549 -0.856 + 282LEU HD23 3945 -1.999 0.530 -0.732 + 282LEU C 3946 -1.882 0.234 -1.191 + 282LEU O 3947 -1.841 0.118 -1.192 + 283ASP N 3948 -1.862 0.316 -1.296 + 283ASP HN 3949 -1.889 0.413 -1.291 + 283ASP CA 3950 -1.801 0.276 -1.421 + 283ASP HA 3951 -1.816 0.169 -1.436 + 283ASP CB 3952 -1.869 0.355 -1.536 + 283ASP HB1 3953 -1.863 0.463 -1.512 + 283ASP HB2 3954 -1.977 0.326 -1.538 + 283ASP CG 3955 -1.814 0.336 -1.676 + 283ASP OD1 3956 -1.707 0.270 -1.696 + 283ASP OD2 3957 -1.874 0.395 -1.768 + 283ASP C 3958 -1.651 0.301 -1.410 + 283ASP O 3959 -1.608 0.414 -1.386 + 284THR N 3960 -1.567 0.198 -1.424 + 284THR HN 3961 -1.602 0.105 -1.442 + 284THR CA 3962 -1.424 0.208 -1.395 + 284THR HA 3963 -1.408 0.284 -1.321 + 284THR CB 3964 -1.364 0.078 -1.342 + 284THR HB 3965 -1.255 0.087 -1.326 + 284THR OG1 3966 -1.388 -0.031 -1.430 + 284THR HG1 3967 -1.358 -0.110 -1.383 + 284THR CG2 3968 -1.430 0.044 -1.208 + 284THR HG21 3969 -1.541 0.041 -1.216 + 284THR HG22 3970 -1.402 0.119 -1.131 + 284THR HG23 3971 -1.396 -0.055 -1.171 + 284THR C 3972 -1.345 0.251 -1.517 + 284THR O 3973 -1.222 0.257 -1.515 + 285THR N 3974 -1.415 0.292 -1.625 + 285THR HN 3975 -1.515 0.283 -1.625 + 285THR CA 3976 -1.352 0.351 -1.742 + 285THR HA 3977 -1.251 0.316 -1.750 + 285THR CB 3978 -1.424 0.315 -1.873 + 285THR HB 3979 -1.363 0.352 -1.959 + 285THR OG1 3980 -1.556 0.371 -1.885 + 285THR HG1 3981 -1.610 0.327 -1.816 + 285THR CG2 3982 -1.435 0.162 -1.884 + 285THR HG21 3983 -1.501 0.121 -1.805 + 285THR HG22 3984 -1.335 0.115 -1.874 + 285THR HG23 3985 -1.478 0.134 -1.983 + 285THR C 3986 -1.348 0.502 -1.727 + 285THR O 3987 -1.300 0.574 -1.815 + 286LYS N 3988 -1.396 0.552 -1.612 + 286LYS HN 3989 -1.428 0.488 -1.541 + 286LYS CA 3990 -1.410 0.691 -1.580 + 286LYS HA 3991 -1.352 0.751 -1.648 + 286LYS CB 3992 -1.560 0.733 -1.583 + 286LYS HB1 3993 -1.571 0.839 -1.551 + 286LYS HB2 3994 -1.615 0.669 -1.510 + 286LYS CG 3995 -1.625 0.715 -1.722 + 286LYS HG1 3996 -1.603 0.611 -1.757 + 286LYS HG2 3997 -1.578 0.786 -1.793 + 286LYS CD 3998 -1.778 0.733 -1.720 + 286LYS HD1 3999 -1.801 0.832 -1.676 + 286LYS HD2 4000 -1.822 0.655 -1.652 + 286LYS CE 4001 -1.844 0.722 -1.859 + 286LYS HE1 4002 -1.806 0.804 -1.924 + 286LYS HE2 4003 -1.954 0.732 -1.849 + 286LYS NZ 4004 -1.814 0.592 -1.923 + 286LYS HZ1 4005 -1.847 0.514 -1.859 + 286LYS HZ2 4006 -1.712 0.575 -1.934 + 286LYS HZ3 4007 -1.864 0.578 -2.013 + 286LYS C 4008 -1.356 0.711 -1.440 + 286LYS O 4009 -1.362 0.624 -1.355 + 287LYS N 4010 -1.299 0.832 -1.414 + 287LYS HN 4011 -1.289 0.898 -1.487 + 287LYS CA 4012 -1.253 0.872 -1.283 + 287LYS HA 4013 -1.184 0.796 -1.248 + 287LYS CB 4014 -1.179 1.009 -1.293 + 287LYS HB1 4015 -1.253 1.089 -1.313 + 287LYS HB2 4016 -1.110 1.002 -1.380 + 287LYS CG 4017 -1.093 1.046 -1.170 + 287LYS HG1 4018 -1.015 0.967 -1.159 + 287LYS HG2 4019 -1.155 1.044 -1.078 + 287LYS CD 4020 -1.021 1.182 -1.180 + 287LYS HD1 4021 -0.957 1.182 -1.271 + 287LYS HD2 4022 -0.954 1.189 -1.092 + 287LYS CE 4023 -1.117 1.302 -1.184 + 287LYS HE1 4024 -1.196 1.291 -1.107 + 287LYS HE2 4025 -1.163 1.311 -1.284 + 287LYS NZ 4026 -1.044 1.427 -1.154 + 287LYS HZ1 4027 -0.953 1.427 -1.205 + 287LYS HZ2 4028 -1.030 1.433 -1.050 + 287LYS HZ3 4029 -1.100 1.509 -1.186 + 287LYS C 4030 -1.368 0.878 -1.182 + 287LYS O 4031 -1.481 0.911 -1.214 + 288LEU N 4032 -1.339 0.844 -1.055 + 288LEU HN 4033 -1.247 0.813 -1.029 + 288LEU CA 4034 -1.436 0.847 -0.949 + 288LEU HA 4035 -1.517 0.913 -0.975 + 288LEU CB 4036 -1.494 0.707 -0.913 + 288LEU HB1 4037 -1.548 0.667 -1.001 + 288LEU HB2 4038 -1.570 0.720 -0.832 + 288LEU CG 4039 -1.394 0.599 -0.865 + 288LEU HG 4040 -1.320 0.644 -0.794 + 288LEU CD1 4041 -1.469 0.490 -0.787 + 288LEU HD11 4042 -1.545 0.441 -0.851 + 288LEU HD12 4043 -1.520 0.534 -0.698 + 288LEU HD13 4044 -1.398 0.412 -0.751 + 288LEU CD2 4045 -1.316 0.535 -0.981 + 288LEU HD21 4046 -1.243 0.606 -1.025 + 288LEU HD22 4047 -1.385 0.503 -1.061 + 288LEU HD23 4048 -1.259 0.446 -0.946 + 288LEU C 4049 -1.370 0.907 -0.827 + 288LEU O 4050 -1.247 0.914 -0.817 + 289THR N 4051 -1.452 0.954 -0.733 + 289THR HN 4052 -1.551 0.954 -0.748 + 289THR CA 4053 -1.408 1.009 -0.607 + 289THR HA 4054 -1.301 1.020 -0.605 + 289THR CB 4055 -1.474 1.143 -0.574 + 289THR HB 4056 -1.583 1.127 -0.558 + 289THR OG1 4057 -1.457 1.236 -0.680 + 289THR HG1 4058 -1.361 1.256 -0.681 + 289THR CG2 4059 -1.413 1.208 -0.449 + 289THR HG21 4060 -1.304 1.222 -0.464 + 289THR HG22 4061 -1.429 1.146 -0.358 + 289THR HG23 4062 -1.460 1.307 -0.432 + 289THR C 4063 -1.447 0.908 -0.501 + 289THR O 4064 -1.555 0.853 -0.503 + 290VAL N 4065 -1.355 0.883 -0.406 + 290VAL HN 4066 -1.267 0.931 -0.407 + 290VAL CA 4067 -1.370 0.783 -0.302 + 290VAL HA 4068 -1.469 0.740 -0.304 + 290VAL CB 4069 -1.265 0.673 -0.316 + 290VAL HB 4070 -1.163 0.717 -0.307 + 290VAL CG1 4071 -1.284 0.566 -0.207 + 290VAL HG11 4072 -1.385 0.521 -0.213 + 290VAL HG12 4073 -1.268 0.607 -0.105 + 290VAL HG13 4074 -1.210 0.484 -0.222 + 290VAL CG2 4075 -1.275 0.608 -0.456 + 290VAL HG21 4076 -1.251 0.681 -0.536 + 290VAL HG22 4077 -1.376 0.568 -0.474 + 290VAL HG23 4078 -1.202 0.525 -0.464 + 290VAL C 4079 -1.353 0.857 -0.171 + 290VAL O 4080 -1.252 0.926 -0.150 + 291VAL N 4081 -1.452 0.850 -0.080 + 291VAL HN 4082 -1.535 0.797 -0.097 + 291VAL CA 4083 -1.448 0.921 0.046 + 291VAL HA 4084 -1.352 0.970 0.059 + 291VAL CB 4085 -1.557 1.027 0.060 + 291VAL HB 4086 -1.657 0.979 0.062 + 291VAL CG1 4087 -1.536 1.108 0.190 + 291VAL HG11 4088 -1.433 1.151 0.194 + 291VAL HG12 4089 -1.550 1.045 0.280 + 291VAL HG13 4090 -1.608 1.192 0.196 + 291VAL CG2 4091 -1.552 1.121 -0.063 + 291VAL HG21 4092 -1.582 1.066 -0.155 + 291VAL HG22 4093 -1.450 1.161 -0.077 + 291VAL HG23 4094 -1.622 1.206 -0.049 + 291VAL C 4095 -1.464 0.820 0.157 + 291VAL O 4096 -1.556 0.741 0.161 + 292THR N 4097 -1.368 0.820 0.252 + 292THR HN 4098 -1.295 0.888 0.250 + 292THR CA 4099 -1.365 0.722 0.361 + 292THR HA 4100 -1.453 0.659 0.358 + 292THR CB 4101 -1.242 0.634 0.356 + 292THR HB 4102 -1.150 0.691 0.383 + 292THR OG1 4103 -1.226 0.583 0.224 + 292THR HG1 4104 -1.208 0.662 0.170 + 292THR CG2 4105 -1.257 0.513 0.449 + 292THR HG21 4106 -1.347 0.453 0.423 + 292THR HG22 4107 -1.265 0.545 0.555 + 292THR HG23 4108 -1.168 0.447 0.440 + 292THR C 4109 -1.369 0.800 0.488 + 292THR O 4110 -1.290 0.895 0.506 + 293GLN N 4111 -1.462 0.769 0.579 + 293GLN HN 4112 -1.520 0.688 0.566 + 293GLN CA 4113 -1.489 0.848 0.698 + 293GLN HA 4114 -1.423 0.933 0.703 + 293GLN CB 4115 -1.638 0.894 0.702 + 293GLN HB1 4116 -1.651 0.964 0.787 + 293GLN HB2 4117 -1.702 0.805 0.721 + 293GLN CG 4118 -1.687 0.961 0.571 + 293GLN HG1 4119 -1.675 0.891 0.485 + 293GLN HG2 4120 -1.627 1.051 0.550 + 293GLN CD 4121 -1.836 0.998 0.576 + 293GLN OE1 4122 -1.926 0.913 0.581 + 293GLN NE2 4123 -1.865 1.130 0.574 + 293GLN HE21 4124 -1.789 1.196 0.567 + 293GLN HE22 4125 -1.959 1.158 0.593 + 293GLN C 4126 -1.464 0.758 0.818 + 293GLN O 4127 -1.510 0.647 0.823 + 294PHE N 4128 -1.387 0.810 0.918 + 294PHE HN 4129 -1.347 0.901 0.913 + 294PHE CA 4130 -1.354 0.732 1.036 + 294PHE HA 4131 -1.389 0.630 1.028 + 294PHE CB 4132 -1.202 0.734 1.063 + 294PHE HB1 4133 -1.177 0.682 1.158 + 294PHE HB2 4134 -1.166 0.839 1.069 + 294PHE CG 4135 -1.127 0.669 0.951 + 294PHE CD1 4136 -1.088 0.739 0.836 + 294PHE HD1 4137 -1.114 0.844 0.826 + 294PHE CE1 4138 -1.018 0.675 0.733 + 294PHE HE1 4139 -0.990 0.730 0.644 + 294PHE CZ 4140 -0.985 0.540 0.746 + 294PHE HZ 4141 -0.931 0.488 0.668 + 294PHE CD2 4142 -1.090 0.534 0.964 + 294PHE HD2 4143 -1.117 0.479 1.053 + 294PHE CE2 4144 -1.020 0.470 0.862 + 294PHE HE2 4145 -0.994 0.366 0.873 + 294PHE C 4146 -1.421 0.794 1.156 + 294PHE O 4147 -1.373 0.897 1.209 + 295GLU N 4148 -1.530 0.737 1.207 + 295GLU HN 4149 -1.564 0.649 1.172 + 295GLU CA 4150 -1.601 0.797 1.318 + 295GLU HA 4151 -1.586 0.904 1.312 + 295GLU CB 4152 -1.755 0.777 1.315 + 295GLU HB1 4153 -1.794 0.809 1.215 + 295GLU HB2 4154 -1.798 0.848 1.389 + 295GLU CG 4155 -1.807 0.636 1.346 + 295GLU HG1 4156 -1.736 0.580 1.411 + 295GLU HG2 4157 -1.819 0.576 1.253 + 295GLU CD 4158 -1.939 0.641 1.422 + 295GLU OE1 4159 -2.041 0.700 1.369 + 295GLU OE2 4160 -1.941 0.594 1.536 + 295GLU C 4161 -1.542 0.755 1.451 + 295GLU O 4162 -1.453 0.670 1.463 + 296THR N 4163 -1.589 0.817 1.560 + 296THR HN 4164 -1.666 0.880 1.554 + 296THR CA 4165 -1.525 0.810 1.691 + 296THR HA 4166 -1.418 0.809 1.674 + 296THR CB 4167 -1.555 0.932 1.777 + 296THR HB 4168 -1.514 0.920 1.880 + 296THR OG1 4169 -1.695 0.958 1.785 + 296THR HG1 4170 -1.704 1.051 1.806 + 296THR CG2 4171 -1.486 1.052 1.711 + 296THR HG21 4172 -1.528 1.072 1.610 + 296THR HG22 4173 -1.378 1.030 1.697 + 296THR HG23 4174 -1.497 1.144 1.772 + 296THR C 4175 -1.554 0.685 1.769 + 296THR O 4176 -1.489 0.658 1.870 + 297SER N 4177 -1.651 0.602 1.727 + 297SER HN 4178 -1.709 0.624 1.648 + 297SER CA 4179 -1.664 0.466 1.779 + 297SER HA 4180 -1.669 0.474 1.887 + 297SER CB 4181 -1.793 0.395 1.731 + 297SER HB1 4182 -1.880 0.458 1.761 + 297SER HB2 4183 -1.804 0.296 1.778 + 297SER OG 4184 -1.798 0.383 1.588 + 297SER HG1 4185 -1.857 0.454 1.557 + 297SER C 4186 -1.542 0.380 1.748 + 297SER O 4187 -1.483 0.318 1.836 + 298GLY N 4188 -1.497 0.388 1.620 + 298GLY HN 4189 -1.542 0.452 1.559 + 298GLY CA 4190 -1.394 0.307 1.558 + 298GLY HA1 4191 -1.365 0.225 1.622 + 298GLY HA2 4192 -1.312 0.372 1.531 + 298GLY C 4193 -1.445 0.247 1.430 + 298GLY O 4194 -1.373 0.174 1.362 + 299ALA N 4195 -1.571 0.276 1.393 + 299ALA HN 4196 -1.631 0.331 1.451 + 299ALA CA 4197 -1.632 0.233 1.270 + 299ALA HA 4198 -1.598 0.132 1.248 + 299ALA CB 4199 -1.786 0.230 1.282 + 299ALA HB1 4200 -1.826 0.332 1.300 + 299ALA HB2 4201 -1.816 0.166 1.367 + 299ALA HB3 4202 -1.833 0.190 1.190 + 299ALA C 4203 -1.593 0.318 1.151 + 299ALA O 4204 -1.557 0.437 1.164 + 300ILE N 4205 -1.599 0.259 1.031 + 300ILE HN 4206 -1.633 0.164 1.023 + 300ILE CA 4207 -1.555 0.321 0.908 + 300ILE HA 4208 -1.528 0.424 0.927 + 300ILE CB 4209 -1.434 0.250 0.847 + 300ILE HB 4210 -1.463 0.148 0.814 + 300ILE CG2 4211 -1.385 0.330 0.723 + 300ILE HG21 4212 -1.354 0.432 0.753 + 300ILE HG22 4213 -1.465 0.338 0.646 + 300ILE HG23 4214 -1.299 0.279 0.676 + 300ILE CG1 4215 -1.321 0.233 0.952 + 300ILE HG11 4216 -1.360 0.181 1.042 + 300ILE HG12 4217 -1.286 0.334 0.984 + 300ILE CD 4218 -1.202 0.150 0.902 + 300ILE HD1 4219 -1.152 0.199 0.816 + 300ILE HD2 4220 -1.235 0.049 0.870 + 300ILE HD3 4221 -1.126 0.138 0.983 + 300ILE C 4222 -1.674 0.322 0.813 + 300ILE O 4223 -1.738 0.223 0.785 + 301ASN N 4224 -1.707 0.443 0.760 + 301ASN HN 4225 -1.650 0.522 0.783 + 301ASN CA 4226 -1.810 0.460 0.660 + 301ASN HA 4227 -1.863 0.366 0.647 + 301ASN CB 4228 -1.912 0.572 0.695 + 301ASN HB1 4229 -1.992 0.579 0.619 + 301ASN HB2 4230 -1.860 0.669 0.700 + 301ASN CG 4231 -1.977 0.552 0.832 + 301ASN OD1 4232 -1.956 0.634 0.922 + 301ASN ND2 4233 -2.063 0.449 0.844 + 301ASN HD21 4234 -2.100 0.428 0.937 + 301ASN HD22 4235 -2.077 0.384 0.771 + 301ASN C 4236 -1.745 0.493 0.527 + 301ASN O 4237 -1.630 0.539 0.520 + 302ARG N 4238 -1.818 0.474 0.418 + 302ARG HN 4239 -1.911 0.438 0.422 + 302ARG CA 4240 -1.766 0.493 0.284 + 302ARG HA 4241 -1.690 0.570 0.286 + 302ARG CB 4242 -1.702 0.361 0.234 + 302ARG HB1 4243 -1.768 0.277 0.266 + 302ARG HB2 4244 -1.605 0.346 0.287 + 302ARG CG 4245 -1.680 0.343 0.081 + 302ARG HG1 4246 -1.778 0.350 0.030 + 302ARG HG2 4247 -1.645 0.239 0.064 + 302ARG CD 4248 -1.582 0.438 0.013 + 302ARG HD1 4249 -1.609 0.544 0.031 + 302ARG HD2 4250 -1.580 0.423 -0.097 + 302ARG NE 4251 -1.444 0.415 0.069 + 302ARG HE 4252 -1.406 0.478 0.135 + 302ARG CZ 4253 -1.361 0.322 0.023 + 302ARG NH1 4254 -1.389 0.232 -0.066 + 302ARG HH11 4255 -1.483 0.221 -0.101 + 302ARG HH12 4256 -1.324 0.162 -0.096 + 302ARG NH2 4257 -1.238 0.327 0.076 + 302ARG HH21 4258 -1.217 0.397 0.142 + 302ARG HH22 4259 -1.168 0.261 0.048 + 302ARG C 4260 -1.876 0.543 0.192 + 302ARG O 4261 -1.989 0.500 0.198 + 303TYR N 4262 -1.840 0.640 0.104 + 303TYR HN 4263 -1.749 0.679 0.104 + 303TYR CA 4264 -1.926 0.677 -0.006 + 303TYR HA 4265 -1.981 0.590 -0.038 + 303TYR CB 4266 -2.028 0.791 0.027 + 303TYR HB1 4267 -2.085 0.761 0.118 + 303TYR HB2 4268 -2.102 0.799 -0.055 + 303TYR CG 4269 -1.969 0.928 0.051 + 303TYR CD1 4270 -1.956 1.018 -0.056 + 303TYR HD1 4271 -1.979 0.986 -0.157 + 303TYR CE1 4272 -1.915 1.151 -0.034 + 303TYR HE1 4273 -1.905 1.219 -0.116 + 303TYR CZ 4274 -1.886 1.193 0.096 + 303TYR OH 4275 -1.848 1.327 0.119 + 303TYR HH 4276 -1.815 1.334 0.210 + 303TYR CD2 4277 -1.939 0.972 0.180 + 303TYR HD2 4278 -1.950 0.903 0.263 + 303TYR CE2 4279 -1.897 1.104 0.203 + 303TYR HE2 4280 -1.873 1.136 0.303 + 303TYR C 4281 -1.837 0.712 -0.123 + 303TYR O 4282 -1.714 0.733 -0.108 + 304TYR N 4283 -1.894 0.716 -0.242 + 304TYR HN 4284 -1.994 0.698 -0.250 + 304TYR CA 4285 -1.826 0.738 -0.366 + 304TYR HA 4286 -1.726 0.774 -0.348 + 304TYR CB 4287 -1.825 0.613 -0.459 + 304TYR HB1 4288 -1.759 0.631 -0.547 + 304TYR HB2 4289 -1.927 0.591 -0.497 + 304TYR CG 4290 -1.778 0.488 -0.388 + 304TYR CD1 4291 -1.864 0.415 -0.304 + 304TYR HD1 4292 -1.965 0.450 -0.287 + 304TYR CE1 4293 -1.819 0.298 -0.241 + 304TYR HE1 4294 -1.885 0.244 -0.173 + 304TYR CZ 4295 -1.691 0.250 -0.264 + 304TYR OH 4296 -1.638 0.139 -0.192 + 304TYR HH 4297 -1.602 0.074 -0.254 + 304TYR CD2 4298 -1.650 0.437 -0.413 + 304TYR HD2 4299 -1.583 0.488 -0.480 + 304TYR CE2 4300 -1.606 0.317 -0.352 + 304TYR HE2 4301 -1.507 0.279 -0.371 + 304TYR C 4302 -1.906 0.846 -0.436 + 304TYR O 4303 -2.025 0.862 -0.414 + 305VAL N 4304 -1.839 0.923 -0.524 + 305VAL HN 4305 -1.742 0.909 -0.540 + 305VAL CA 4306 -1.909 1.019 -0.608 + 305VAL HA 4307 -2.014 0.998 -0.608 + 305VAL CB 4308 -1.890 1.166 -0.567 + 305VAL HB 4309 -1.783 1.196 -0.580 + 305VAL CG1 4310 -1.977 1.258 -0.655 + 305VAL HG11 4311 -2.085 1.231 -0.645 + 305VAL HG12 4312 -1.948 1.251 -0.762 + 305VAL HG13 4313 -1.964 1.363 -0.623 + 305VAL CG2 4314 -1.926 1.184 -0.419 + 305VAL HG21 4315 -1.855 1.128 -0.354 + 305VAL HG22 4316 -2.029 1.148 -0.398 + 305VAL HG23 4317 -1.920 1.291 -0.390 + 305VAL C 4318 -1.859 0.997 -0.748 + 305VAL O 4319 -1.737 0.999 -0.774 + 306GLN N 4320 -1.948 0.975 -0.845 + 306GLN HN 4321 -2.046 0.966 -0.823 + 306GLN CA 4322 -1.909 0.973 -0.984 + 306GLN HA 4323 -1.817 1.028 -0.996 + 306GLN CB 4324 -1.886 0.831 -1.040 + 306GLN HB1 4325 -1.979 0.770 -1.028 + 306GLN HB2 4326 -1.808 0.783 -0.977 + 306GLN CG 4327 -1.840 0.830 -1.187 + 306GLN HG1 4328 -1.753 0.898 -1.200 + 306GLN HG2 4329 -1.922 0.866 -1.253 + 306GLN CD 4330 -1.802 0.690 -1.235 + 306GLN OE1 4331 -1.890 0.609 -1.269 + 306GLN NE2 4332 -1.671 0.660 -1.239 + 306GLN HE21 4333 -1.643 0.568 -1.270 + 306GLN HE22 4334 -1.602 0.728 -1.214 + 306GLN C 4335 -2.013 1.047 -1.065 + 306GLN O 4336 -2.132 1.022 -1.058 + 307ASN N 4337 -1.967 1.148 -1.142 + 307ASN HN 4338 -1.869 1.165 -1.140 + 307ASN CA 4339 -2.049 1.230 -1.229 + 307ASN HA 4340 -1.982 1.301 -1.274 + 307ASN CB 4341 -2.118 1.150 -1.344 + 307ASN HB1 4342 -2.176 1.219 -1.409 + 307ASN HB2 4343 -2.188 1.075 -1.301 + 307ASN CG 4344 -2.013 1.082 -1.431 + 307ASN OD1 4345 -1.898 1.124 -1.437 + 307ASN ND2 4346 -2.055 0.975 -1.501 + 307ASN HD21 4347 -1.984 0.918 -1.545 + 307ASN HD22 4348 -2.149 0.944 -1.495 + 307ASN C 4349 -2.149 1.317 -1.153 + 307ASN O 4350 -2.254 1.356 -1.205 + 308GLY N 4351 -2.114 1.350 -1.027 + 308GLY HN 4352 -2.029 1.313 -0.992 + 308GLY CA 4353 -2.192 1.436 -0.938 + 308GLY HA1 4354 -2.246 1.509 -0.996 + 308GLY HA2 4355 -2.122 1.478 -0.868 + 308GLY C 4356 -2.293 1.360 -0.857 + 308GLY O 4357 -2.365 1.417 -0.776 + 309VAL N 4358 -2.298 1.227 -0.877 + 309VAL HN 4359 -2.232 1.182 -0.937 + 309VAL CA 4360 -2.397 1.140 -0.820 + 309VAL HA 4361 -2.481 1.197 -0.782 + 309VAL CB 4362 -2.446 1.036 -0.920 + 309VAL HB 4363 -2.361 0.971 -0.952 + 309VAL CG1 4364 -2.555 0.948 -0.856 + 309VAL HG11 4365 -2.639 1.010 -0.819 + 309VAL HG12 4366 -2.515 0.886 -0.773 + 309VAL HG13 4367 -2.595 0.878 -0.932 + 309VAL CG2 4368 -2.502 1.106 -1.046 + 309VAL HG21 4369 -2.435 1.187 -1.082 + 309VAL HG22 4370 -2.603 1.147 -1.025 + 309VAL HG23 4371 -2.512 1.031 -1.127 + 309VAL C 4372 -2.330 1.070 -0.705 + 309VAL O 4373 -2.224 1.010 -0.720 + 310THR N 4374 -2.390 1.080 -0.585 + 310THR HN 4375 -2.478 1.125 -0.576 + 310THR CA 4376 -2.333 1.022 -0.464 + 310THR HA 4377 -2.227 1.010 -0.477 + 310THR CB 4378 -2.355 1.110 -0.343 + 310THR HB 4379 -2.464 1.127 -0.326 + 310THR OG1 4380 -2.293 1.237 -0.364 + 310THR HG1 4381 -2.316 1.262 -0.454 + 310THR CG2 4382 -2.292 1.050 -0.216 + 310THR HG21 4383 -2.186 1.024 -0.235 + 310THR HG22 4384 -2.346 0.959 -0.183 + 310THR HG23 4385 -2.296 1.123 -0.133 + 310THR C 4386 -2.393 0.885 -0.441 + 310THR O 4387 -2.513 0.865 -0.440 + 311PHE N 4388 -2.304 0.785 -0.421 + 311PHE HN 4389 -2.206 0.804 -0.422 + 311PHE CA 4390 -2.342 0.649 -0.391 + 311PHE HA 4391 -2.450 0.639 -0.384 + 311PHE CB 4392 -2.286 0.547 -0.494 + 311PHE HB1 4393 -2.318 0.444 -0.468 + 311PHE HB2 4394 -2.175 0.549 -0.495 + 311PHE CG 4395 -2.336 0.579 -0.632 + 311PHE CD1 4396 -2.458 0.528 -0.677 + 311PHE HD1 4397 -2.519 0.468 -0.611 + 311PHE CE1 4398 -2.502 0.551 -0.809 + 311PHE HE1 4399 -2.596 0.511 -0.842 + 311PHE CZ 4400 -2.421 0.624 -0.897 + 311PHE HZ 4401 -2.453 0.639 -0.999 + 311PHE CD2 4402 -2.257 0.654 -0.721 + 311PHE HD2 4403 -2.162 0.693 -0.688 + 311PHE CE2 4404 -2.299 0.676 -0.853 + 311PHE HE2 4405 -2.236 0.732 -0.921 + 311PHE C 4406 -2.283 0.618 -0.257 + 311PHE O 4407 -2.162 0.633 -0.236 + 312GLN N 4408 -2.364 0.575 -0.160 + 312GLN HN 4409 -2.461 0.563 -0.177 + 312GLN CA 4410 -2.314 0.516 -0.037 + 312GLN HA 4411 -2.235 0.578 0.002 + 312GLN CB 4412 -2.429 0.502 0.067 + 312GLN HB1 4413 -2.499 0.421 0.034 + 312GLN HB2 4414 -2.487 0.597 0.066 + 312GLN CG 4415 -2.385 0.475 0.213 + 312GLN HG1 4416 -2.324 0.382 0.217 + 312GLN HG2 4417 -2.476 0.459 0.274 + 312GLN CD 4418 -2.306 0.591 0.274 + 312GLN OE1 4419 -2.307 0.705 0.228 + 312GLN NE2 4420 -2.240 0.563 0.389 + 312GLN HE21 4421 -2.181 0.635 0.424 + 312GLN HE22 4422 -2.234 0.468 0.420 + 312GLN C 4423 -2.257 0.379 -0.071 + 312GLN O 4424 -2.300 0.317 -0.168 + 313GLN N 4425 -2.159 0.329 0.008 + 313GLN HN 4426 -2.118 0.385 0.079 + 313GLN CA 4427 -2.122 0.187 0.013 + 313GLN HA 4428 -2.056 0.169 -0.070 + 313GLN CB 4429 -2.045 0.162 0.146 + 313GLN HB1 4430 -2.115 0.180 0.231 + 313GLN HB2 4431 -1.965 0.238 0.154 + 313GLN CG 4432 -1.982 0.022 0.166 + 313GLN HG1 4433 -2.054 -0.058 0.142 + 313GLN HG2 4434 -1.952 0.009 0.272 + 313GLN CD 4435 -1.860 0.003 0.075 + 313GLN OE1 4436 -1.875 -0.005 -0.046 + 313GLN NE2 4437 -1.738 -0.002 0.134 + 313GLN HE21 4438 -1.661 -0.021 0.074 + 313GLN HE22 4439 -1.730 -0.007 0.233 + 313GLN C 4440 -2.244 0.094 0.004 + 313GLN O 4441 -2.340 0.118 0.075 + 314PRO N 4442 -2.251 -0.009 -0.083 + 314PRO CD 4443 -2.161 -0.034 -0.194 + 314PRO HD1 4444 -2.072 -0.091 -0.158 + 314PRO HD2 4445 -2.128 0.061 -0.243 + 314PRO CA 4446 -2.364 -0.100 -0.085 + 314PRO HA 4447 -2.451 -0.040 -0.109 + 314PRO CB 4448 -2.331 -0.201 -0.195 + 314PRO HB1 4449 -2.422 -0.241 -0.243 + 314PRO HB2 4450 -2.270 -0.286 -0.154 + 314PRO CG 4451 -2.243 -0.120 -0.290 + 314PRO HG1 4452 -2.179 -0.184 -0.354 + 314PRO HG2 4453 -2.306 -0.054 -0.354 + 314PRO C 4454 -2.392 -0.167 0.047 + 314PRO O 4455 -2.299 -0.198 0.121 + 315ASN N 4456 -2.520 -0.194 0.078 + 315ASN HN 4457 -2.594 -0.158 0.024 + 315ASN CA 4458 -2.554 -0.289 0.181 + 315ASN HA 4459 -2.500 -0.259 0.270 + 315ASN CB 4460 -2.706 -0.296 0.211 + 315ASN HB1 4461 -2.730 -0.388 0.267 + 315ASN HB2 4462 -2.763 -0.298 0.116 + 315ASN CG 4463 -2.748 -0.174 0.292 + 315ASN OD1 4464 -2.734 -0.058 0.252 + 315ASN ND2 4465 -2.806 -0.199 0.411 + 315ASN HD21 4466 -2.835 -0.124 0.470 + 315ASN HD22 4467 -2.832 -0.293 0.436 + 315ASN C 4468 -2.503 -0.428 0.147 + 315ASN O 4469 -2.507 -0.471 0.030 + 316ALA N 4470 -2.455 -0.496 0.250 + 316ALA HN 4471 -2.450 -0.455 0.341 + 316ALA CA 4472 -2.411 -0.632 0.246 + 316ALA HA 4473 -2.435 -0.678 0.151 + 316ALA CB 4474 -2.260 -0.638 0.274 + 316ALA HB1 4475 -2.235 -0.588 0.370 + 316ALA HB2 4476 -2.204 -0.586 0.193 + 316ALA HB3 4477 -2.223 -0.743 0.279 + 316ALA C 4478 -2.489 -0.700 0.356 + 316ALA O 4479 -2.507 -0.647 0.463 + 317GLU N 4480 -2.540 -0.822 0.326 + 317GLU HN 4481 -2.529 -0.863 0.237 + 317GLU CA 4482 -2.610 -0.900 0.425 + 317GLU HA 4483 -2.613 -0.849 0.521 + 317GLU CB 4484 -2.755 -0.934 0.382 + 317GLU HB1 4485 -2.803 -0.988 0.468 + 317GLU HB2 4486 -2.754 -1.001 0.294 + 317GLU CG 4487 -2.837 -0.807 0.348 + 317GLU HG1 4488 -2.807 -0.767 0.249 + 317GLU HG2 4489 -2.816 -0.729 0.425 + 317GLU CD 4490 -2.988 -0.831 0.349 + 317GLU OE1 4491 -3.040 -0.859 0.458 + 317GLU OE2 4492 -3.053 -0.812 0.241 + 317GLU C 4493 -2.527 -1.024 0.443 + 317GLU O 4494 -2.507 -1.103 0.348 + 318LEU N 4495 -2.470 -1.042 0.562 + 318LEU HN 4496 -2.495 -0.981 0.638 + 318LEU CA 4497 -2.371 -1.142 0.588 + 318LEU HA 4498 -2.380 -1.223 0.517 + 318LEU CB 4499 -2.230 -1.077 0.578 + 318LEU HB1 4500 -2.220 -0.999 0.658 + 318LEU HB2 4501 -2.225 -1.024 0.481 + 318LEU CG 4502 -2.109 -1.172 0.584 + 318LEU HG 4503 -2.113 -1.230 0.679 + 318LEU CD1 4504 -2.108 -1.270 0.467 + 318LEU HD11 4505 -2.107 -1.215 0.370 + 318LEU HD12 4506 -2.197 -1.337 0.468 + 318LEU HD13 4507 -2.017 -1.334 0.472 + 318LEU CD2 4508 -1.980 -1.090 0.585 + 318LEU HD21 4509 -1.969 -1.032 0.679 + 318LEU HD22 4510 -1.978 -1.018 0.500 + 318LEU HD23 4511 -1.891 -1.156 0.574 + 318LEU C 4512 -2.400 -1.195 0.727 + 318LEU O 4513 -2.394 -1.123 0.825 + 319GLY N 4514 -2.437 -1.325 0.740 + 319GLY HN 4515 -2.440 -1.384 0.660 + 319GLY CA 4516 -2.472 -1.382 0.870 + 319GLY HA1 4517 -2.386 -1.372 0.934 + 319GLY HA2 4518 -2.497 -1.486 0.852 + 319GLY C 4519 -2.591 -1.319 0.939 + 319GLY O 4520 -2.705 -1.327 0.895 + 320SER N 4521 -2.568 -1.257 1.057 + 320SER HN 4522 -2.476 -1.258 1.095 + 320SER CA 4523 -2.669 -1.183 1.130 + 320SER HA 4524 -2.768 -1.209 1.095 + 320SER CB 4525 -2.661 -1.212 1.283 + 320SER HB1 4526 -2.681 -1.320 1.296 + 320SER HB2 4527 -2.740 -1.156 1.339 + 320SER OG 4528 -2.532 -1.185 1.339 + 320SER HG1 4529 -2.509 -1.094 1.316 + 320SER C 4530 -2.656 -1.033 1.112 + 320SER O 4531 -2.729 -0.955 1.171 + 321TYR N 4532 -2.559 -0.992 1.027 + 321TYR HN 4533 -2.506 -1.058 0.974 + 321TYR CA 4534 -2.532 -0.855 0.994 + 321TYR HA 4535 -2.568 -0.791 1.074 + 321TYR CB 4536 -2.378 -0.831 0.980 + 321TYR HB1 4537 -2.335 -0.905 0.910 + 321TYR HB2 4538 -2.329 -0.846 1.079 + 321TYR CG 4539 -2.343 -0.694 0.929 + 321TYR CD1 4540 -2.327 -0.670 0.791 + 321TYR HD1 4541 -2.337 -0.752 0.721 + 321TYR CE1 4542 -2.303 -0.540 0.744 + 321TYR HE1 4543 -2.293 -0.522 0.638 + 321TYR CZ 4544 -2.292 -0.435 0.835 + 321TYR OH 4545 -2.270 -0.301 0.795 + 321TYR HH 4546 -2.209 -0.264 0.859 + 321TYR CD2 4547 -2.328 -0.588 1.019 + 321TYR HD2 4548 -2.338 -0.605 1.125 + 321TYR CE2 4549 -2.301 -0.459 0.972 + 321TYR HE2 4550 -2.289 -0.378 1.042 + 321TYR C 4551 -2.610 -0.812 0.870 + 321TYR O 4552 -2.629 -0.889 0.774 + 322SER N 4553 -2.654 -0.687 0.868 + 322SER HN 4554 -2.632 -0.627 0.944 + 322SER CA 4555 -2.707 -0.620 0.751 + 322SER HA 4556 -2.659 -0.658 0.662 + 322SER CB 4557 -2.861 -0.629 0.739 + 322SER HB1 4558 -2.910 -0.580 0.826 + 322SER HB2 4559 -2.891 -0.736 0.739 + 322SER OG 4560 -2.907 -0.568 0.618 + 322SER HG1 4561 -2.932 -0.641 0.559 + 322SER C 4562 -2.666 -0.476 0.774 + 322SER O 4563 -2.669 -0.428 0.885 + 323GLY N 4564 -2.621 -0.408 0.665 + 323GLY HN 4565 -2.607 -0.456 0.579 + 323GLY CA 4566 -2.578 -0.269 0.673 + 323GLY HA1 4567 -2.533 -0.250 0.769 + 323GLY HA2 4568 -2.663 -0.206 0.651 + 323GLY C 4569 -2.474 -0.240 0.569 + 323GLY O 4570 -2.440 -0.326 0.486 + 324ASN N 4571 -2.423 -0.116 0.567 + 324ASN HN 4572 -2.457 -0.048 0.632 + 324ASN CA 4573 -2.320 -0.069 0.475 + 324ASN HA 4574 -2.280 -0.153 0.419 + 324ASN CB 4575 -2.383 0.030 0.374 + 324ASN HB1 4576 -2.454 -0.027 0.311 + 324ASN HB2 4577 -2.304 0.071 0.308 + 324ASN CG 4578 -2.458 0.147 0.438 + 324ASN OD1 4579 -2.446 0.184 0.556 + 324ASN ND2 4580 -2.547 0.209 0.357 + 324ASN HD21 4581 -2.554 0.177 0.263 + 324ASN HD22 4582 -2.605 0.279 0.397 + 324ASN C 4583 -2.203 -0.005 0.547 + 324ASN O 4584 -2.129 0.079 0.491 + 325GLU N 4585 -2.183 -0.039 0.674 + 325GLU HN 4586 -2.236 -0.116 0.712 + 325GLU CA 4587 -2.086 0.022 0.762 + 325GLU HA 4588 -2.027 0.094 0.708 + 325GLU CB 4589 -2.157 0.091 0.881 + 325GLU HB1 4590 -2.229 0.019 0.924 + 325GLU HB2 4591 -2.216 0.176 0.839 + 325GLU CG 4592 -2.066 0.142 0.996 + 325GLU HG1 4593 -1.990 0.214 0.959 + 325GLU HG2 4594 -2.012 0.058 1.042 + 325GLU CD 4595 -2.150 0.210 1.104 + 325GLU OE1 4596 -2.157 0.154 1.216 + 325GLU OE2 4597 -2.214 0.316 1.075 + 325GLU C 4598 -1.990 -0.084 0.814 + 325GLU O 4599 -2.032 -0.183 0.871 + 326LEU N 4600 -1.858 -0.061 0.794 + 326LEU HN 4601 -1.824 0.022 0.752 + 326LEU CA 4602 -1.755 -0.149 0.846 + 326LEU HA 4603 -1.786 -0.252 0.830 + 326LEU CB 4604 -1.622 -0.125 0.771 + 326LEU HB1 4605 -1.576 -0.029 0.803 + 326LEU HB2 4606 -1.648 -0.114 0.663 + 326LEU CG 4607 -1.517 -0.238 0.777 + 326LEU HG 4608 -1.567 -0.335 0.753 + 326LEU CD1 4609 -1.410 -0.215 0.668 + 326LEU HD11 4610 -1.353 -0.122 0.687 + 326LEU HD12 4611 -1.457 -0.208 0.567 + 326LEU HD13 4612 -1.339 -0.300 0.666 + 326LEU CD2 4613 -1.448 -0.253 0.914 + 326LEU HD21 4614 -1.520 -0.282 0.992 + 326LEU HD22 4615 -1.398 -0.158 0.943 + 326LEU HD23 4616 -1.371 -0.333 0.907 + 326LEU C 4617 -1.745 -0.123 0.996 + 326LEU O 4618 -1.704 -0.016 1.042 + 327ASN N 4619 -1.787 -0.222 1.076 + 327ASN HN 4620 -1.818 -0.308 1.037 + 327ASN CA 4621 -1.801 -0.209 1.219 + 327ASN HA 4622 -1.723 -0.145 1.255 + 327ASN CB 4623 -1.939 -0.148 1.262 + 327ASN HB1 4624 -1.943 -0.044 1.222 + 327ASN HB2 4625 -1.945 -0.142 1.372 + 327ASN CG 4626 -2.062 -0.224 1.212 + 327ASN OD1 4627 -2.059 -0.341 1.176 + 327ASN ND2 4628 -2.177 -0.152 1.214 + 327ASN HD21 4629 -2.175 -0.055 1.234 + 327ASN HD22 4630 -2.261 -0.200 1.186 + 327ASN C 4631 -1.775 -0.346 1.279 + 327ASN O 4632 -1.757 -0.445 1.207 + 328ASP N 4633 -1.770 -0.358 1.413 + 328ASP HN 4634 -1.779 -0.279 1.473 + 328ASP CA 4635 -1.741 -0.483 1.481 + 328ASP HA 4636 -1.644 -0.517 1.446 + 328ASP CB 4637 -1.735 -0.461 1.635 + 328ASP HB1 4638 -1.719 -0.559 1.686 + 328ASP HB2 4639 -1.831 -0.418 1.670 + 328ASP CG 4640 -1.622 -0.368 1.677 + 328ASP OD1 4641 -1.504 -0.414 1.681 + 328ASP OD2 4642 -1.653 -0.250 1.706 + 328ASP C 4643 -1.841 -0.594 1.448 + 328ASP O 4644 -1.801 -0.711 1.432 + 329ASP N 4645 -1.972 -0.561 1.434 + 329ASP HN 4646 -2.002 -0.468 1.449 + 329ASP CA 4647 -2.076 -0.654 1.393 + 329ASP HA 4648 -2.073 -0.737 1.462 + 329ASP CB 4649 -2.220 -0.590 1.397 + 329ASP HB1 4650 -2.292 -0.662 1.352 + 329ASP HB2 4651 -2.221 -0.497 1.337 + 329ASP CG 4652 -2.276 -0.559 1.536 + 329ASP OD1 4653 -2.211 -0.596 1.638 + 329ASP OD2 4654 -2.389 -0.504 1.543 + 329ASP C 4655 -2.050 -0.712 1.255 + 329ASP O 4656 -2.065 -0.835 1.236 + 330TYR N 4657 -2.009 -0.632 1.155 + 330TYR HN 4658 -2.001 -0.532 1.170 + 330TYR CA 4659 -1.967 -0.678 1.023 + 330TYR HA 4660 -2.049 -0.736 0.981 + 330TYR CB 4661 -1.938 -0.558 0.927 + 330TYR HB1 4662 -1.870 -0.487 0.977 + 330TYR HB2 4663 -2.032 -0.503 0.904 + 330TYR CG 4664 -1.875 -0.600 0.796 + 330TYR CD1 4665 -1.949 -0.670 0.699 + 330TYR HD1 4666 -2.054 -0.688 0.715 + 330TYR CE1 4667 -1.887 -0.720 0.584 + 330TYR HE1 4668 -1.944 -0.776 0.511 + 330TYR CZ 4669 -1.750 -0.703 0.565 + 330TYR OH 4670 -1.687 -0.758 0.452 + 330TYR HH 4671 -1.592 -0.771 0.469 + 330TYR CD2 4672 -1.738 -0.579 0.773 + 330TYR HD2 4673 -1.678 -0.527 0.846 + 330TYR CE2 4674 -1.675 -0.631 0.659 + 330TYR HE2 4675 -1.568 -0.620 0.644 + 330TYR C 4676 -1.849 -0.774 1.029 + 330TYR O 4677 -1.853 -0.883 0.974 + 331CYS N 4678 -1.742 -0.736 1.102 + 331CYS HN 4679 -1.742 -0.648 1.148 + 331CYS CA 4680 -1.619 -0.815 1.108 + 331CYS HA 4681 -1.591 -0.840 1.007 + 331CYS CB 4682 -1.506 -0.734 1.175 + 331CYS HB1 4683 -1.413 -0.795 1.176 + 331CYS HB2 4684 -1.535 -0.710 1.280 + 331CYS SG 4685 -1.474 -0.579 1.087 + 331CYS C 4686 -1.638 -0.945 1.181 + 331CYS O 4687 -1.584 -1.051 1.141 + 332THR N 4688 -1.718 -0.946 1.287 + 332THR HN 4689 -1.761 -0.859 1.315 + 332THR CA 4690 -1.757 -1.067 1.360 + 332THR HA 4691 -1.666 -1.118 1.390 + 332THR CB 4692 -1.841 -1.035 1.484 + 332THR HB 4693 -1.936 -0.985 1.454 + 332THR OG1 4694 -1.771 -0.947 1.572 + 332THR HG1 4695 -1.764 -0.863 1.523 + 332THR CG2 4696 -1.872 -1.163 1.564 + 332THR HG21 4697 -1.777 -1.211 1.595 + 332THR HG22 4698 -1.929 -1.235 1.503 + 332THR HG23 4699 -1.930 -1.138 1.655 + 332THR C 4700 -1.837 -1.161 1.272 + 332THR O 4701 -1.816 -1.284 1.271 + 333ALA N 4702 -1.931 -1.107 1.194 + 333ALA HN 4703 -1.946 -1.008 1.193 + 333ALA CA 4704 -2.007 -1.182 1.095 + 333ALA HA 4705 -2.053 -1.265 1.145 + 333ALA CB 4706 -2.116 -1.092 1.033 + 333ALA HB1 4707 -2.071 -1.005 0.980 + 333ALA HB2 4708 -2.183 -1.052 1.113 + 333ALA HB3 4709 -2.177 -1.149 0.960 + 333ALA C 4710 -1.921 -1.237 0.984 + 333ALA O 4711 -1.937 -1.357 0.946 + 334GLU N 4712 -1.826 -1.161 0.931 + 334GLU HN 4713 -1.816 -1.064 0.959 + 334GLU CA 4714 -1.736 -1.202 0.826 + 334GLU HA 4715 -1.795 -1.236 0.743 + 334GLU CB 4716 -1.650 -1.083 0.780 + 334GLU HB1 4717 -1.584 -1.048 0.861 + 334GLU HB2 4718 -1.717 -0.998 0.753 + 334GLU CG 4719 -1.565 -1.119 0.655 + 334GLU HG1 4720 -1.633 -1.148 0.573 + 334GLU HG2 4721 -1.494 -1.201 0.674 + 334GLU CD 4722 -1.485 -0.999 0.606 + 334GLU OE1 4723 -1.466 -0.903 0.680 + 334GLU OE2 4724 -1.446 -1.010 0.484 + 334GLU C 4725 -1.648 -1.320 0.865 + 334GLU O 4726 -1.639 -1.419 0.794 + 335GLU N 4727 -1.589 -1.316 0.987 + 335GLU HN 4728 -1.594 -1.233 1.042 + 335GLU CA 4729 -1.513 -1.428 1.043 + 335GLU HA 4730 -1.435 -1.453 0.972 + 335GLU CB 4731 -1.448 -1.390 1.178 + 335GLU HB1 4732 -1.406 -1.482 1.225 + 335GLU HB2 4733 -1.526 -1.348 1.246 + 335GLU CG 4734 -1.330 -1.288 1.168 + 335GLU HG1 4735 -1.367 -1.193 1.126 + 335GLU HG2 4736 -1.252 -1.327 1.101 + 335GLU CD 4737 -1.271 -1.260 1.307 + 335GLU OE1 4738 -1.346 -1.257 1.404 + 335GLU OE2 4739 -1.144 -1.242 1.319 + 335GLU C 4740 -1.599 -1.553 1.062 + 335GLU O 4741 -1.554 -1.668 1.045 + 336ALA N 4742 -1.725 -1.539 1.103 + 336ALA HN 4743 -1.762 -1.447 1.119 + 336ALA CA 4744 -1.818 -1.651 1.110 + 336ALA HA 4745 -1.771 -1.729 1.167 + 336ALA CB 4746 -1.946 -1.607 1.184 + 336ALA HB1 4747 -2.002 -1.532 1.123 + 336ALA HB2 4748 -1.920 -1.560 1.281 + 336ALA HB3 4749 -2.012 -1.694 1.202 + 336ALA C 4750 -1.853 -1.713 0.976 + 336ALA O 4751 -1.860 -1.838 0.966 + 337GLU N 4752 -1.876 -1.634 0.872 + 337GLU HN 4753 -1.869 -1.534 0.883 + 337GLU CA 4754 -1.927 -1.680 0.744 + 337GLU HA 4755 -1.989 -1.767 0.761 + 337GLU CB 4756 -2.013 -1.570 0.678 + 337GLU HB1 4757 -2.039 -1.598 0.574 + 337GLU HB2 4758 -1.953 -1.476 0.674 + 337GLU CG 4759 -2.146 -1.540 0.753 + 337GLU HG1 4760 -2.194 -1.453 0.705 + 337GLU HG2 4761 -2.125 -1.513 0.859 + 337GLU CD 4762 -2.247 -1.655 0.753 + 337GLU OE1 4763 -2.296 -1.689 0.640 + 337GLU OE2 4764 -2.281 -1.709 0.860 + 337GLU C 4765 -1.816 -1.721 0.649 + 337GLU O 4766 -1.829 -1.825 0.580 + 338PHE N 4767 -1.706 -1.646 0.642 + 338PHE HN 4768 -1.696 -1.562 0.699 + 338PHE CA 4769 -1.595 -1.668 0.549 + 338PHE HA 4770 -1.625 -1.737 0.471 + 338PHE CB 4771 -1.544 -1.535 0.486 + 338PHE HB1 4772 -1.459 -1.557 0.418 + 338PHE HB2 4773 -1.509 -1.466 0.566 + 338PHE CG 4774 -1.644 -1.458 0.401 + 338PHE CD1 4775 -1.766 -1.511 0.356 + 338PHE HD1 4776 -1.796 -1.610 0.384 + 338PHE CE1 4777 -1.850 -1.435 0.273 + 338PHE HE1 4778 -1.945 -1.476 0.241 + 338PHE CZ 4779 -1.812 -1.306 0.234 + 338PHE HZ 4780 -1.876 -1.248 0.169 + 338PHE CD2 4781 -1.608 -1.328 0.362 + 338PHE HD2 4782 -1.515 -1.285 0.397 + 338PHE CE2 4783 -1.691 -1.253 0.278 + 338PHE HE2 4784 -1.661 -1.153 0.251 + 338PHE C 4785 -1.478 -1.730 0.621 + 338PHE O 4786 -1.375 -1.764 0.558 + 339GLY N 4787 -1.487 -1.753 0.752 + 339GLY HN 4788 -1.566 -1.717 0.803 + 339GLY CA 4789 -1.380 -1.811 0.831 + 339GLY HA1 4790 -1.336 -1.892 0.774 + 339GLY HA2 4791 -1.423 -1.844 0.924 + 339GLY C 4792 -1.268 -1.718 0.865 + 339GLY O 4793 -1.260 -1.603 0.822 + 340GLY N 4794 -1.175 -1.769 0.948 + 340GLY HN 4795 -1.192 -1.860 0.986 + 340GLY CA 4796 -1.063 -1.694 1.001 + 340GLY HA1 4797 -1.044 -1.606 0.941 + 340GLY HA2 4798 -0.979 -1.761 1.006 + 340GLY C 4799 -1.088 -1.648 1.142 + 340GLY O 4800 -1.190 -1.678 1.205 + 341SER N 4801 -0.989 -1.578 1.197 + 341SER HN 4802 -0.909 -1.555 1.142 + 341SER CA 4803 -0.995 -1.529 1.333 + 341SER HA 4804 -1.088 -1.475 1.345 + 341SER CB 4805 -0.985 -1.642 1.441 + 341SER HB1 4806 -1.069 -1.712 1.423 + 341SER HB2 4807 -0.997 -1.597 1.542 + 341SER OG 4808 -0.863 -1.717 1.437 + 341SER HG1 4809 -0.791 -1.652 1.443 + 341SER C 4810 -0.884 -1.431 1.362 + 341SER O 4811 -0.873 -1.378 1.472 + 342SER N 4812 -0.795 -1.403 1.265 + 342SER HN 4813 -0.802 -1.438 1.171 + 342SER CA 4814 -0.680 -1.317 1.282 + 342SER HA 4815 -0.625 -1.357 1.366 + 342SER CB 4816 -0.586 -1.324 1.160 + 342SER HB1 4817 -0.539 -1.425 1.161 + 342SER HB2 4818 -0.505 -1.248 1.165 + 342SER OG 4819 -0.658 -1.311 1.038 + 342SER HG1 4820 -0.655 -1.215 1.015 + 342SER C 4821 -0.714 -1.174 1.322 + 342SER O 4822 -0.646 -1.117 1.408 + 343PHE N 4823 -0.821 -1.115 1.265 + 343PHE HN 4824 -0.875 -1.163 1.196 + 343PHE CA 4825 -0.869 -0.982 1.300 + 343PHE HA 4826 -0.786 -0.914 1.289 + 343PHE CB 4827 -0.984 -0.940 1.203 + 343PHE HB1 4828 -1.071 -1.007 1.214 + 343PHE HB2 4829 -0.946 -0.950 1.099 + 343PHE CG 4830 -1.028 -0.796 1.221 + 343PHE CD1 4831 -0.956 -0.693 1.159 + 343PHE HD1 4832 -0.866 -0.718 1.104 + 343PHE CE1 4833 -0.999 -0.560 1.164 + 343PHE HE1 4834 -0.943 -0.484 1.113 + 343PHE CZ 4835 -1.117 -0.529 1.232 + 343PHE HZ 4836 -1.152 -0.427 1.232 + 343PHE CD2 4837 -1.148 -0.763 1.288 + 343PHE HD2 4838 -1.207 -0.842 1.332 + 343PHE CE2 4839 -1.192 -0.630 1.293 + 343PHE HE2 4840 -1.285 -0.605 1.341 + 343PHE C 4841 -0.913 -0.973 1.446 + 343PHE O 4842 -0.874 -0.883 1.522 + 344SER N 4843 -0.993 -1.071 1.493 + 344SER HN 4844 -1.027 -1.142 1.429 + 344SER CA 4845 -1.036 -1.081 1.632 + 344SER HA 4846 -1.071 -0.982 1.659 + 344SER CB 4847 -1.155 -1.176 1.655 + 344SER HB1 4848 -1.242 -1.137 1.597 + 344SER HB2 4849 -1.184 -1.177 1.762 + 344SER OG 4850 -1.129 -1.309 1.611 + 344SER HG1 4851 -1.137 -1.303 1.513 + 344SER C 4852 -0.925 -1.112 1.731 + 344SER O 4853 -0.923 -1.057 1.842 + 345ASP N 4854 -0.827 -1.198 1.692 + 345ASP HN 4855 -0.838 -1.245 1.603 + 345ASP CA 4856 -0.707 -1.233 1.767 + 345ASP HA 4857 -0.739 -1.275 1.862 + 345ASP CB 4858 -0.617 -1.337 1.691 + 345ASP HB1 4859 -0.520 -1.346 1.744 + 345ASP HB2 4860 -0.598 -1.298 1.589 + 345ASP CG 4861 -0.671 -1.479 1.680 + 345ASP OD1 4862 -0.764 -1.519 1.753 + 345ASP OD2 4863 -0.605 -1.558 1.604 + 345ASP C 4864 -0.622 -1.110 1.798 + 345ASP O 4865 -0.565 -1.095 1.907 + 346LYS N 4866 -0.613 -1.016 1.702 + 346LYS HN 4867 -0.658 -1.031 1.614 + 346LYS CA 4868 -0.534 -0.894 1.715 + 346LYS HA 4869 -0.456 -0.909 1.788 + 346LYS CB 4870 -0.464 -0.858 1.581 + 346LYS HB1 4871 -0.444 -0.749 1.574 + 346LYS HB2 4872 -0.533 -0.883 1.497 + 346LYS CG 4873 -0.329 -0.928 1.560 + 346LYS HG1 4874 -0.259 -0.892 1.639 + 346LYS HG2 4875 -0.288 -0.894 1.462 + 346LYS CD 4876 -0.333 -1.082 1.561 + 346LYS HD1 4877 -0.402 -1.115 1.481 + 346LYS HD2 4878 -0.374 -1.116 1.659 + 346LYS CE 4879 -0.194 -1.143 1.541 + 346LYS HE1 4880 -0.127 -1.114 1.625 + 346LYS HE2 4881 -0.149 -1.108 1.447 + 346LYS NZ 4882 -0.201 -1.290 1.537 + 346LYS HZ1 4883 -0.264 -1.323 1.460 + 346LYS HZ2 4884 -0.240 -1.326 1.625 + 346LYS HZ3 4885 -0.105 -1.328 1.520 + 346LYS C 4886 -0.615 -0.778 1.769 + 346LYS O 4887 -0.568 -0.665 1.780 + 347GLY N 4888 -0.740 -0.805 1.812 + 347GLY HN 4889 -0.776 -0.897 1.797 + 347GLY CA 4890 -0.816 -0.714 1.898 + 347GLY HA1 4891 -0.749 -0.648 1.949 + 347GLY HA2 4892 -0.872 -0.776 1.965 + 347GLY C 4893 -0.915 -0.629 1.824 + 347GLY O 4894 -0.972 -0.536 1.881 + 348GLY N 4895 -0.940 -0.661 1.695 + 348GLY HN 4896 -0.889 -0.738 1.653 + 348GLY CA 4897 -1.033 -0.595 1.604 + 348GLY HA1 4898 -1.133 -0.622 1.636 + 348GLY HA2 4899 -1.009 -0.632 1.505 + 348GLY C 4900 -1.026 -0.445 1.597 + 348GLY O 4901 -0.918 -0.383 1.613 + 349LEU N 4902 -1.139 -0.377 1.576 + 349LEU HN 4903 -1.227 -0.424 1.566 + 349LEU CA 4904 -1.144 -0.232 1.558 + 349LEU HA 4905 -1.073 -0.207 1.481 + 349LEU CB 4906 -1.284 -0.184 1.514 + 349LEU HB1 4907 -1.289 -0.072 1.516 + 349LEU HB2 4908 -1.360 -0.222 1.585 + 349LEU CG 4909 -1.325 -0.226 1.371 + 349LEU HG 4910 -1.319 -0.337 1.363 + 349LEU CD1 4911 -1.470 -0.185 1.346 + 349LEU HD11 4912 -1.480 -0.074 1.348 + 349LEU HD12 4913 -1.536 -0.228 1.424 + 349LEU HD13 4914 -1.503 -0.222 1.246 + 349LEU CD2 4915 -1.235 -0.163 1.264 + 349LEU HD21 4916 -1.129 -0.196 1.274 + 349LEU HD22 4917 -1.239 -0.052 1.269 + 349LEU HD23 4918 -1.270 -0.194 1.163 + 349LEU C 4919 -1.103 -0.157 1.683 + 349LEU O 4920 -1.052 -0.044 1.677 + 350THR N 4921 -1.122 -0.216 1.801 + 350THR HN 4922 -1.160 -0.308 1.799 + 350THR CA 4923 -1.076 -0.159 1.927 + 350THR HA 4924 -1.116 -0.059 1.933 + 350THR CB 4925 -1.128 -0.238 2.046 + 350THR HB 4926 -1.111 -0.347 2.027 + 350THR OG1 4927 -1.267 -0.211 2.061 + 350THR HG1 4928 -1.311 -0.247 1.982 + 350THR CG2 4929 -1.063 -0.200 2.180 + 350THR HG21 4930 -1.072 -0.091 2.198 + 350THR HG22 4931 -0.956 -0.227 2.183 + 350THR HG23 4932 -1.113 -0.255 2.262 + 350THR C 4933 -0.927 -0.142 1.938 + 350THR O 4934 -0.878 -0.036 1.981 + 351GLN N 4935 -0.849 -0.243 1.898 + 351GLN HN 4936 -0.889 -0.329 1.863 + 351GLN CA 4937 -0.705 -0.232 1.887 + 351GLN HA 4938 -0.668 -0.190 1.979 + 351GLN CB 4939 -0.639 -0.370 1.862 + 351GLN HB1 4940 -0.682 -0.415 1.770 + 351GLN HB2 4941 -0.667 -0.437 1.946 + 351GLN CG 4942 -0.485 -0.367 1.850 + 351GLN HG1 4943 -0.456 -0.311 1.758 + 351GLN HG2 4944 -0.446 -0.470 1.839 + 351GLN CD 4945 -0.417 -0.303 1.972 + 351GLN OE1 4946 -0.469 -0.286 2.080 + 351GLN NE2 4947 -0.287 -0.268 1.951 + 351GLN HE21 4948 -0.245 -0.291 1.863 + 351GLN HE22 4949 -0.233 -0.241 2.030 + 351GLN C 4950 -0.663 -0.138 1.776 + 351GLN O 4951 -0.574 -0.052 1.794 + 352PHE N 4952 -0.730 -0.147 1.661 + 352PHE HN 4953 -0.801 -0.218 1.652 + 352PHE CA 4954 -0.706 -0.071 1.541 + 352PHE HA 4955 -0.603 -0.088 1.513 + 352PHE CB 4956 -0.802 -0.121 1.430 + 352PHE HB1 4957 -0.906 -0.095 1.455 + 352PHE HB2 4958 -0.794 -0.231 1.416 + 352PHE CG 4959 -0.766 -0.056 1.301 + 352PHE CD1 4960 -0.639 -0.082 1.246 + 352PHE HD1 4961 -0.573 -0.153 1.293 + 352PHE CE1 4962 -0.596 -0.013 1.133 + 352PHE HE1 4963 -0.498 -0.032 1.093 + 352PHE CZ 4964 -0.680 0.080 1.072 + 352PHE HZ 4965 -0.647 0.131 0.984 + 352PHE CD2 4966 -0.851 0.037 1.238 + 352PHE HD2 4967 -0.948 0.057 1.280 + 352PHE CE2 4968 -0.808 0.105 1.124 + 352PHE HE2 4969 -0.873 0.177 1.076 + 352PHE C 4970 -0.722 0.079 1.564 + 352PHE O 4971 -0.646 0.163 1.512 + 353LYS N 4972 -0.818 0.118 1.648 + 353LYS HN 4973 -0.877 0.047 1.687 + 353LYS CA 4974 -0.853 0.255 1.681 + 353LYS HA 4975 -0.881 0.303 1.589 + 353LYS CB 4976 -0.974 0.252 1.777 + 353LYS HB1 4977 -0.949 0.190 1.865 + 353LYS HB2 4978 -1.057 0.202 1.722 + 353LYS CG 4979 -1.023 0.390 1.824 + 353LYS HG1 4980 -1.042 0.454 1.735 + 353LYS HG2 4981 -0.946 0.439 1.887 + 353LYS CD 4982 -1.152 0.375 1.906 + 353LYS HD1 4983 -1.127 0.315 1.997 + 353LYS HD2 4984 -1.225 0.317 1.845 + 353LYS CE 4985 -1.214 0.508 1.946 + 353LYS HE1 4986 -1.250 0.562 1.856 + 353LYS HE2 4987 -1.140 0.572 1.998 + 353LYS NZ 4988 -1.329 0.484 2.036 + 353LYS HZ1 4989 -1.298 0.443 2.127 + 353LYS HZ2 4990 -1.394 0.418 1.988 + 353LYS HZ3 4991 -1.378 0.574 2.052 + 353LYS C 4992 -0.738 0.335 1.741 + 353LYS O 4993 -0.729 0.458 1.726 + 354LYS N 4994 -0.646 0.267 1.811 + 354LYS HN 4995 -0.655 0.168 1.818 + 354LYS CA 4996 -0.521 0.323 1.860 + 354LYS HA 4997 -0.546 0.408 1.921 + 354LYS CB 4998 -0.444 0.219 1.944 + 354LYS HB1 4999 -0.351 0.266 1.984 + 354LYS HB2 5000 -0.414 0.135 1.878 + 354LYS CG 5001 -0.525 0.162 2.061 + 354LYS HG1 5002 -0.620 0.117 2.022 + 354LYS HG2 5003 -0.553 0.243 2.131 + 354LYS CD 5004 -0.448 0.051 2.134 + 354LYS HD1 5005 -0.354 0.094 2.175 + 354LYS HD2 5006 -0.420 -0.025 2.058 + 354LYS CE 5007 -0.529 -0.015 2.246 + 354LYS HE1 5008 -0.624 -0.055 2.205 + 354LYS HE2 5009 -0.551 0.059 2.326 + 354LYS NZ 5010 -0.453 -0.128 2.305 + 354LYS HZ1 5011 -0.355 -0.097 2.329 + 354LYS HZ2 5012 -0.445 -0.203 2.232 + 354LYS HZ3 5013 -0.499 -0.168 2.389 + 354LYS C 5014 -0.431 0.373 1.748 + 354LYS O 5015 -0.373 0.483 1.759 + 355ALA N 5016 -0.419 0.299 1.637 + 355ALA HN 5017 -0.472 0.214 1.625 + 355ALA CA 5018 -0.344 0.337 1.518 + 355ALA HA 5019 -0.242 0.359 1.548 + 355ALA CB 5020 -0.343 0.223 1.415 + 355ALA HB1 5021 -0.444 0.204 1.373 + 355ALA HB2 5022 -0.307 0.129 1.462 + 355ALA HB3 5023 -0.275 0.247 1.331 + 355ALA C 5024 -0.399 0.464 1.455 + 355ALA O 5025 -0.325 0.558 1.425 + 356THR N 5026 -0.532 0.474 1.442 + 356THR HN 5027 -0.591 0.396 1.466 + 356THR CA 5028 -0.598 0.590 1.383 + 356THR HA 5029 -0.539 0.620 1.297 + 356THR CB 5030 -0.740 0.561 1.335 + 356THR HB 5031 -0.789 0.654 1.297 + 356THR OG1 5032 -0.821 0.504 1.437 + 356THR HG1 5033 -0.818 0.563 1.513 + 356THR CG2 5034 -0.734 0.461 1.219 + 356THR HG21 5035 -0.690 0.364 1.252 + 356THR HG22 5036 -0.672 0.500 1.136 + 356THR HG23 5037 -0.836 0.440 1.180 + 356THR C 5038 -0.602 0.709 1.476 + 356THR O 5039 -0.626 0.823 1.433 + 357SER N 5040 -0.582 0.687 1.607 + 357SER HN 5041 -0.570 0.593 1.638 + 357SER CA 5042 -0.569 0.793 1.708 + 357SER HA 5043 -0.638 0.872 1.685 + 357SER CB 5044 -0.593 0.744 1.853 + 357SER HB1 5045 -0.582 0.829 1.924 + 357SER HB2 5046 -0.519 0.665 1.880 + 357SER OG 5047 -0.725 0.691 1.868 + 357SER HG1 5048 -0.729 0.610 1.814 + 357SER C 5049 -0.430 0.852 1.709 + 357SER O 5050 -0.409 0.966 1.755 + 358GLY N 5051 -0.330 0.776 1.661 + 358GLY HN 5052 -0.350 0.684 1.628 + 358GLY CA 5053 -0.194 0.822 1.638 + 358GLY HA1 5054 -0.130 0.736 1.643 + 358GLY HA2 5055 -0.169 0.899 1.710 + 358GLY C 5056 -0.176 0.884 1.502 + 358GLY O 5057 -0.272 0.931 1.439 + 359GLY N 5058 -0.051 0.888 1.455 + 359GLY HN 5059 0.025 0.854 1.509 + 359GLY CA 5060 -0.018 0.928 1.319 + 359GLY HA1 5061 0.078 0.978 1.322 + 359GLY HA2 5062 -0.096 0.989 1.277 + 359GLY C 5063 -0.000 0.806 1.234 + 359GLY O 5064 0.037 0.700 1.279 + 360MET N 5065 -0.029 0.824 1.104 + 360MET HN 5066 -0.065 0.910 1.069 + 360MET CA 5067 -0.005 0.723 1.004 + 360MET HA 5068 0.078 0.661 1.035 + 360MET CB 5069 -0.131 0.637 0.976 + 360MET HB1 5070 -0.100 0.554 0.908 + 360MET HB2 5071 -0.208 0.699 0.924 + 360MET CG 5072 -0.198 0.575 1.101 + 360MET HG1 5073 -0.233 0.658 1.166 + 360MET HG2 5074 -0.121 0.520 1.158 + 360MET SD 5075 -0.340 0.465 1.066 + 360MET CE 5076 -0.248 0.319 1.010 + 360MET HE1 5077 -0.182 0.279 1.090 + 360MET HE2 5078 -0.184 0.342 0.923 + 360MET HE3 5079 -0.317 0.237 0.980 + 360MET C 5080 0.037 0.797 0.879 + 360MET O 5081 -0.017 0.904 0.846 + 361VAL N 5082 0.136 0.742 0.807 + 361VAL HN 5083 0.174 0.654 0.836 + 361VAL CA 5084 0.196 0.800 0.689 + 361VAL HA 5085 0.188 0.908 0.694 + 361VAL CB 5086 0.343 0.762 0.678 + 361VAL HB 5087 0.354 0.651 0.686 + 361VAL CG1 5088 0.406 0.808 0.544 + 361VAL HG11 5089 0.388 0.916 0.527 + 361VAL HG12 5090 0.364 0.750 0.459 + 361VAL HG13 5091 0.516 0.789 0.546 + 361VAL CG2 5092 0.418 0.827 0.797 + 361VAL HG21 5093 0.382 0.788 0.894 + 361VAL HG22 5094 0.403 0.937 0.798 + 361VAL HG23 5095 0.527 0.806 0.791 + 361VAL C 5096 0.119 0.753 0.567 + 361VAL O 5097 0.093 0.634 0.550 + 362LEU N 5098 0.076 0.847 0.480 + 362LEU HN 5099 0.094 0.943 0.500 + 362LEU CA 5100 0.013 0.816 0.353 + 362LEU HA 5101 -0.067 0.746 0.372 + 362LEU CB 5102 -0.045 0.944 0.287 + 362LEU HB1 5103 0.038 1.017 0.275 + 362LEU HB2 5104 -0.119 0.989 0.357 + 362LEU CG 5105 -0.113 0.927 0.149 + 362LEU HG 5106 -0.039 0.884 0.077 + 362LEU CD1 5107 -0.233 0.832 0.154 + 362LEU HD11 5108 -0.310 0.869 0.225 + 362LEU HD12 5109 -0.203 0.730 0.185 + 362LEU HD13 5110 -0.279 0.824 0.053 + 362LEU CD2 5111 -0.158 1.062 0.093 + 362LEU HD21 5112 -0.071 1.129 0.079 + 362LEU HD22 5113 -0.231 1.110 0.162 + 362LEU HD23 5114 -0.207 1.047 -0.006 + 362LEU C 5115 0.108 0.749 0.255 + 362LEU O 5116 0.218 0.798 0.229 + 363VAL N 5117 0.063 0.637 0.196 + 363VAL HN 5118 -0.026 0.598 0.220 + 363VAL CA 5119 0.136 0.558 0.100 + 363VAL HA 5120 0.229 0.608 0.076 + 363VAL CB 5121 0.166 0.417 0.148 + 363VAL HB 5122 0.074 0.354 0.145 + 363VAL CG1 5123 0.274 0.353 0.058 + 363VAL HG11 5124 0.361 0.421 0.046 + 363VAL HG12 5125 0.233 0.328 -0.042 + 363VAL HG13 5126 0.310 0.259 0.104 + 363VAL CG2 5127 0.212 0.418 0.295 + 363VAL HG21 5128 0.128 0.446 0.362 + 363VAL HG22 5129 0.296 0.488 0.312 + 363VAL HG23 5130 0.245 0.316 0.324 + 363VAL C 5131 0.052 0.552 -0.025 + 363VAL O 5132 -0.072 0.545 -0.020 + 364MET N 5133 0.115 0.556 -0.143 + 364MET HN 5134 0.215 0.564 -0.145 + 364MET CA 5135 0.048 0.536 -0.270 + 364MET HA 5136 -0.042 0.478 -0.255 + 364MET CB 5137 0.015 0.669 -0.343 + 364MET HB1 5138 -0.020 0.646 -0.447 + 364MET HB2 5139 0.109 0.728 -0.351 + 364MET CG 5140 -0.095 0.751 -0.274 + 364MET HG1 5141 -0.073 0.758 -0.165 + 364MET HG2 5142 -0.190 0.693 -0.283 + 364MET SD 5143 -0.119 0.919 -0.338 + 364MET CE 5144 0.027 0.991 -0.257 + 364MET HE1 5145 0.120 0.942 -0.292 + 364MET HE2 5146 0.022 0.977 -0.147 + 364MET HE3 5147 0.036 1.099 -0.278 + 364MET C 5148 0.141 0.451 -0.355 + 364MET O 5149 0.261 0.475 -0.361 + 365SER N 5150 0.087 0.346 -0.419 + 365SER HN 5151 -0.011 0.324 -0.412 + 365SER CA 5152 0.170 0.248 -0.486 + 365SER HA 5153 0.260 0.296 -0.520 + 365SER CB 5154 0.210 0.128 -0.394 + 365SER HB1 5155 0.263 0.169 -0.305 + 365SER HB2 5156 0.281 0.060 -0.446 + 365SER OG 5157 0.097 0.053 -0.349 + 365SER HG1 5158 0.131 -0.019 -0.292 + 365SER C 5159 0.102 0.195 -0.609 + 365SER O 5160 -0.016 0.221 -0.637 + 366LEU N 5161 0.179 0.122 -0.690 + 366LEU HN 5162 0.275 0.108 -0.668 + 366LEU CA 5163 0.128 0.044 -0.800 + 366LEU HA 5164 0.026 0.015 -0.781 + 366LEU CB 5165 0.142 0.121 -0.934 + 366LEU HB1 5166 0.248 0.153 -0.947 + 366LEU HB2 5167 0.080 0.213 -0.926 + 366LEU CG 5168 0.099 0.044 -1.061 + 366LEU HG 5169 0.167 -0.044 -1.074 + 366LEU CD1 5170 -0.045 -0.009 -1.053 + 366LEU HD11 5171 -0.116 0.074 -1.036 + 366LEU HD12 5172 -0.056 -0.082 -0.970 + 366LEU HD13 5173 -0.072 -0.061 -1.147 + 366LEU CD2 5174 0.114 0.133 -1.185 + 366LEU HD21 5175 0.219 0.170 -1.194 + 366LEU HD22 5176 0.047 0.221 -1.178 + 366LEU HD23 5177 0.088 0.077 -1.277 + 366LEU C 5178 0.215 -0.079 -0.801 + 366LEU O 5179 0.336 -0.069 -0.791 + 367TRP N 5180 0.153 -0.199 -0.809 + 367TRP HN 5181 0.054 -0.208 -0.812 + 367TRP CA 5182 0.227 -0.322 -0.796 + 367TRP HA 5183 0.321 -0.313 -0.850 + 367TRP CB 5184 0.257 -0.356 -0.646 + 367TRP HB1 5185 0.318 -0.273 -0.604 + 367TRP HB2 5186 0.321 -0.447 -0.641 + 367TRP CG 5187 0.139 -0.376 -0.555 + 367TRP CD1 5188 0.055 -0.279 -0.506 + 367TRP HD1 5189 0.059 -0.174 -0.533 + 367TRP NE1 5190 -0.033 -0.334 -0.415 + 367TRP HE1 5191 -0.090 -0.288 -0.350 + 367TRP CE2 5192 -0.008 -0.468 -0.404 + 367TRP CD2 5193 0.100 -0.499 -0.489 + 367TRP CE3 5194 0.150 -0.629 -0.491 + 367TRP HE3 5195 0.235 -0.656 -0.551 + 367TRP CZ3 5196 0.090 -0.725 -0.409 + 367TRP HZ3 5197 0.128 -0.827 -0.407 + 367TRP CZ2 5198 -0.068 -0.563 -0.322 + 367TRP HZ2 5199 -0.147 -0.536 -0.254 + 367TRP CH2 5200 -0.017 -0.692 -0.326 + 367TRP HH2 5201 -0.059 -0.769 -0.261 + 367TRP C 5202 0.151 -0.434 -0.862 + 367TRP O 5203 0.030 -0.423 -0.889 + 368ASP N 5204 0.220 -0.544 -0.891 + 368ASP HN 5205 0.320 -0.551 -0.884 + 368ASP CA 5206 0.164 -0.672 -0.927 + 368ASP HA 5207 0.057 -0.668 -0.912 + 368ASP CB 5208 0.190 -0.710 -1.075 + 368ASP HB1 5209 0.148 -0.631 -1.140 + 368ASP HB2 5210 0.138 -0.805 -1.099 + 368ASP CG 5211 0.337 -0.726 -1.112 + 368ASP OD1 5212 0.425 -0.680 -1.040 + 368ASP OD2 5213 0.356 -0.783 -1.226 + 368ASP C 5214 0.219 -0.772 -0.825 + 368ASP O 5215 0.317 -0.751 -0.757 + 369ASP N 5216 0.144 -0.885 -0.810 + 369ASP HN 5217 0.068 -0.902 -0.871 + 369ASP CA 5218 0.164 -0.977 -0.701 + 369ASP HA 5219 0.225 -0.930 -0.624 + 369ASP CB 5220 0.027 -1.011 -0.639 + 369ASP HB1 5221 -0.038 -1.052 -0.719 + 369ASP HB2 5222 -0.020 -0.918 -0.601 + 369ASP CG 5223 0.023 -1.112 -0.526 + 369ASP OD1 5224 0.133 -1.168 -0.488 + 369ASP OD2 5225 -0.086 -1.148 -0.484 + 369ASP C 5226 0.242 -1.099 -0.747 + 369ASP O 5227 0.198 -1.177 -0.838 + 370TYR N 5228 0.355 -1.126 -0.685 + 370TYR HN 5229 0.378 -1.067 -0.606 + 370TYR CA 5230 0.446 -1.235 -0.715 + 370TYR HA 5231 0.429 -1.268 -0.817 + 370TYR CB 5232 0.593 -1.188 -0.698 + 370TYR HB1 5233 0.662 -1.272 -0.675 + 370TYR HB2 5234 0.600 -1.116 -0.614 + 370TYR CG 5235 0.645 -1.121 -0.823 + 370TYR CD1 5236 0.619 -0.986 -0.852 + 370TYR HD1 5237 0.553 -0.929 -0.788 + 370TYR CE1 5238 0.675 -0.924 -0.965 + 370TYR HE1 5239 0.652 -0.821 -0.987 + 370TYR CZ 5240 0.760 -0.997 -1.049 + 370TYR OH 5241 0.821 -0.934 -1.161 + 370TYR HH 5242 0.760 -0.867 -1.197 + 370TYR CD2 5243 0.728 -1.194 -0.911 + 370TYR HD2 5244 0.748 -1.298 -0.892 + 370TYR CE2 5245 0.785 -1.132 -1.023 + 370TYR HE2 5246 0.848 -1.189 -1.090 + 370TYR C 5247 0.422 -1.357 -0.629 + 370TYR O 5248 0.497 -1.456 -0.637 + 371TYR N 5249 0.318 -1.357 -0.544 + 371TYR HN 5250 0.259 -1.274 -0.535 + 371TYR CA 5251 0.293 -1.462 -0.447 + 371TYR HA 5252 0.363 -1.543 -0.462 + 371TYR CB 5253 0.308 -1.407 -0.303 + 371TYR HB1 5254 0.271 -1.480 -0.227 + 371TYR HB2 5255 0.251 -1.312 -0.291 + 371TYR CG 5256 0.454 -1.381 -0.275 + 371TYR CD1 5257 0.513 -1.260 -0.313 + 371TYR HD1 5258 0.453 -1.186 -0.363 + 371TYR CE1 5259 0.649 -1.236 -0.290 + 371TYR HE1 5260 0.693 -1.142 -0.320 + 371TYR CZ 5261 0.727 -1.334 -0.229 + 371TYR OH 5262 0.864 -1.309 -0.208 + 371TYR HH 5263 0.901 -1.383 -0.161 + 371TYR CD2 5264 0.533 -1.479 -0.213 + 371TYR HD2 5265 0.487 -1.572 -0.185 + 371TYR CE2 5266 0.669 -1.456 -0.190 + 371TYR HE2 5267 0.729 -1.531 -0.142 + 371TYR C 5268 0.157 -1.525 -0.460 + 371TYR O 5269 0.145 -1.648 -0.442 + 372ALA N 5270 0.052 -1.448 -0.489 + 372ALA HN 5271 0.062 -1.346 -0.488 + 372ALA CA 5272 -0.081 -1.502 -0.507 + 372ALA HA 5273 -0.077 -1.610 -0.515 + 372ALA CB 5274 -0.168 -1.462 -0.386 + 372ALA HB1 5275 -0.171 -1.352 -0.377 + 372ALA HB2 5276 -0.122 -1.502 -0.294 + 372ALA HB3 5277 -0.271 -1.502 -0.396 + 372ALA C 5278 -0.146 -1.454 -0.635 + 372ALA O 5279 -0.258 -1.498 -0.668 + 373ASN N 5280 -0.082 -1.364 -0.711 + 373ASN HN 5281 0.001 -1.322 -0.673 + 373ASN CA 5282 -0.120 -1.321 -0.845 + 373ASN HA 5283 -0.040 -1.257 -0.880 + 373ASN CB 5284 -0.134 -1.439 -0.945 + 373ASN HB1 5285 -0.159 -1.401 -1.046 + 373ASN HB2 5286 -0.216 -1.507 -0.915 + 373ASN CG 5287 -0.007 -1.523 -0.956 + 373ASN OD1 5288 -0.012 -1.647 -0.973 + 373ASN ND2 5289 0.112 -1.461 -0.942 + 373ASN HD21 5290 0.115 -1.362 -0.923 + 373ASN HD22 5291 0.195 -1.515 -0.944 + 373ASN C 5292 -0.240 -1.227 -0.844 + 373ASN O 5293 -0.303 -1.204 -0.948 + 374MET N 5294 -0.273 -1.170 -0.727 + 374MET HN 5295 -0.215 -1.188 -0.646 + 374MET CA 5296 -0.376 -1.070 -0.704 + 374MET HA 5297 -0.360 -1.033 -0.604 + 374MET CB 5298 -0.366 -0.949 -0.802 + 374MET HB1 5299 -0.433 -0.965 -0.889 + 374MET HB2 5300 -0.262 -0.944 -0.841 + 374MET CG 5301 -0.400 -0.814 -0.735 + 374MET HG1 5302 -0.500 -0.824 -0.688 + 374MET HG2 5303 -0.409 -0.737 -0.814 + 374MET SD 5304 -0.279 -0.761 -0.610 + 374MET CE 5305 -0.152 -0.706 -0.728 + 374MET HE1 5306 -0.191 -0.628 -0.796 + 374MET HE2 5307 -0.115 -0.790 -0.790 + 374MET HE3 5308 -0.064 -0.662 -0.674 + 374MET C 5309 -0.515 -1.132 -0.705 + 374MET O 5310 -0.618 -1.066 -0.703 + 375LEU N 5311 -0.521 -1.267 -0.697 + 375LEU HN 5312 -0.436 -1.319 -0.695 + 375LEU CA 5313 -0.644 -1.342 -0.714 + 375LEU HA 5314 -0.697 -1.303 -0.800 + 375LEU CB 5315 -0.611 -1.492 -0.734 + 375LEU HB1 5316 -0.704 -1.553 -0.741 + 375LEU HB2 5317 -0.553 -1.526 -0.645 + 375LEU CG 5318 -0.524 -1.524 -0.858 + 375LEU HG 5319 -0.432 -1.460 -0.854 + 375LEU CD1 5320 -0.478 -1.671 -0.856 + 375LEU HD11 5321 -0.566 -1.738 -0.864 + 375LEU HD12 5322 -0.423 -1.693 -0.762 + 375LEU HD13 5323 -0.411 -1.690 -0.942 + 375LEU CD2 5324 -0.595 -1.493 -0.991 + 375LEU HD21 5325 -0.622 -1.385 -0.996 + 375LEU HD22 5326 -0.687 -1.554 -1.001 + 375LEU HD23 5327 -0.527 -1.516 -1.076 + 375LEU C 5328 -0.735 -1.327 -0.594 + 375LEU O 5329 -0.857 -1.349 -0.600 + 376TRP N 5330 -0.679 -1.283 -0.480 + 376TRP HN 5331 -0.582 -1.259 -0.481 + 376TRP CA 5332 -0.749 -1.254 -0.357 + 376TRP HA 5333 -0.818 -1.334 -0.338 + 376TRP CB 5334 -0.650 -1.245 -0.238 + 376TRP HB1 5335 -0.607 -1.346 -0.223 + 376TRP HB2 5336 -0.705 -1.219 -0.145 + 376TRP CG 5337 -0.537 -1.148 -0.257 + 376TRP CD1 5338 -0.413 -1.177 -0.308 + 376TRP HD1 5339 -0.379 -1.277 -0.334 + 376TRP NE1 5340 -0.340 -1.062 -0.323 + 376TRP HE1 5341 -0.249 -1.055 -0.361 + 376TRP CE2 5342 -0.416 -0.956 -0.280 + 376TRP CD2 5343 -0.540 -1.006 -0.236 + 376TRP CE3 5344 -0.637 -0.918 -0.186 + 376TRP HE3 5345 -0.732 -0.953 -0.147 + 376TRP CZ3 5346 -0.609 -0.781 -0.186 + 376TRP HZ3 5347 -0.683 -0.711 -0.149 + 376TRP CZ2 5348 -0.388 -0.820 -0.279 + 376TRP HZ2 5349 -0.294 -0.781 -0.315 + 376TRP CH2 5350 -0.488 -0.734 -0.235 + 376TRP HH2 5351 -0.472 -0.627 -0.240 + 376TRP C 5352 -0.832 -1.126 -0.369 + 376TRP O 5353 -0.929 -1.110 -0.295 + 377LEU N 5354 -0.799 -1.038 -0.466 + 377LEU HN 5355 -0.722 -1.057 -0.527 + 377LEU CA 5356 -0.867 -0.913 -0.489 + 377LEU HA 5357 -0.915 -0.880 -0.398 + 377LEU CB 5358 -0.766 -0.806 -0.537 + 377LEU HB1 5359 -0.713 -0.843 -0.628 + 377LEU HB2 5360 -0.689 -0.793 -0.458 + 377LEU CG 5361 -0.824 -0.666 -0.572 + 377LEU HG 5362 -0.895 -0.677 -0.657 + 377LEU CD1 5363 -0.901 -0.604 -0.454 + 377LEU HD11 5364 -0.834 -0.592 -0.366 + 377LEU HD12 5365 -0.987 -0.667 -0.425 + 377LEU HD13 5366 -0.939 -0.503 -0.482 + 377LEU CD2 5367 -0.712 -0.571 -0.618 + 377LEU HD21 5368 -0.658 -0.613 -0.706 + 377LEU HD22 5369 -0.639 -0.554 -0.536 + 377LEU HD23 5370 -0.755 -0.473 -0.647 + 377LEU C 5371 -0.974 -0.931 -0.596 + 377LEU O 5372 -1.088 -0.889 -0.579 + 378ASP N 5373 -0.937 -0.992 -0.711 + 378ASP HN 5374 -0.845 -1.029 -0.723 + 378ASP CA 5375 -1.015 -0.979 -0.833 + 378ASP HA 5376 -1.106 -0.925 -0.812 + 378ASP CB 5377 -0.931 -0.895 -0.934 + 378ASP HB1 5378 -0.900 -0.802 -0.882 + 378ASP HB2 5379 -0.996 -0.866 -1.019 + 378ASP CG 5380 -0.805 -0.958 -0.992 + 378ASP OD1 5381 -0.788 -1.084 -0.977 + 378ASP OD2 5382 -0.730 -0.885 -1.058 + 378ASP C 5383 -1.061 -1.112 -0.890 + 378ASP O 5384 -1.125 -1.116 -0.999 + 379SER N 5385 -1.041 -1.225 -0.822 + 379SER HN 5386 -0.995 -1.222 -0.733 + 379SER CA 5387 -1.065 -1.355 -0.881 + 379SER HA 5388 -1.140 -1.347 -0.959 + 379SER CB 5389 -0.936 -1.416 -0.942 + 379SER HB1 5390 -0.865 -1.444 -0.861 + 379SER HB2 5391 -0.885 -1.338 -1.003 + 379SER OG 5392 -0.963 -1.530 -1.025 + 379SER HG1 5393 -1.006 -1.496 -1.106 + 379SER C 5394 -1.125 -1.446 -0.774 + 379SER O 5395 -1.164 -1.408 -0.668 + 380THR N 5396 -1.137 -1.577 -0.811 + 380THR HN 5397 -1.099 -1.602 -0.899 + 380THR CA 5398 -1.172 -1.681 -0.715 + 380THR HA 5399 -1.237 -1.639 -0.640 + 380THR CB 5400 -1.242 -1.800 -0.779 + 380THR HB 5401 -1.172 -1.856 -0.845 + 380THR OG1 5402 -1.349 -1.755 -0.861 + 380THR HG1 5403 -1.318 -1.672 -0.900 + 380THR CG2 5404 -1.299 -1.894 -0.672 + 380THR HG21 5405 -1.365 -1.839 -0.602 + 380THR HG22 5406 -1.217 -1.940 -0.612 + 380THR HG23 5407 -1.357 -1.976 -0.718 + 380THR C 5408 -1.046 -1.728 -0.647 + 380THR O 5409 -0.950 -1.772 -0.715 + 381TYR N 5410 -1.039 -1.720 -0.515 + 381TYR HN 5411 -1.119 -1.688 -0.462 + 381TYR CA 5412 -0.921 -1.751 -0.439 + 381TYR HA 5413 -0.859 -1.817 -0.497 + 381TYR CB 5414 -0.839 -1.623 -0.409 + 381TYR HB1 5415 -0.896 -1.554 -0.344 + 381TYR HB2 5416 -0.820 -1.572 -0.505 + 381TYR CG 5417 -0.705 -1.653 -0.346 + 381TYR CD1 5418 -0.599 -1.696 -0.427 + 381TYR HD1 5419 -0.614 -1.709 -0.533 + 381TYR CE1 5420 -0.472 -1.720 -0.372 + 381TYR HE1 5421 -0.390 -1.749 -0.437 + 381TYR CZ 5422 -0.451 -1.704 -0.235 + 381TYR OH 5423 -0.324 -1.731 -0.180 + 381TYR HH 5424 -0.264 -1.745 -0.253 + 381TYR CD2 5425 -0.683 -1.636 -0.208 + 381TYR HD2 5426 -0.763 -1.602 -0.145 + 381TYR CE2 5427 -0.557 -1.664 -0.153 + 381TYR HE2 5428 -0.543 -1.653 -0.047 + 381TYR C 5429 -0.965 -1.816 -0.307 + 381TYR O 5430 -1.054 -1.768 -0.243 + 382PRO N 5431 -0.900 -1.926 -0.265 + 382PRO CD 5432 -0.922 -1.969 -0.126 + 382PRO HD1 5433 -1.025 -2.009 -0.119 + 382PRO HD2 5434 -0.908 -1.884 -0.055 + 382PRO CA 5435 -0.825 -2.025 -0.340 + 382PRO HA 5436 -0.730 -1.978 -0.364 + 382PRO CB 5437 -0.808 -2.143 -0.243 + 382PRO HB1 5438 -0.713 -2.197 -0.259 + 382PRO HB2 5439 -0.892 -2.215 -0.255 + 382PRO CG 5440 -0.818 -2.079 -0.105 + 382PRO HG1 5441 -0.850 -2.150 -0.026 + 382PRO HG2 5442 -0.722 -2.032 -0.076 + 382PRO C 5443 -0.881 -2.068 -0.474 + 382PRO O 5444 -1.003 -2.063 -0.495 + 383THR N 5445 -0.796 -2.108 -0.568 + 383THR HN 5446 -0.698 -2.120 -0.551 + 383THR CA 5447 -0.832 -2.134 -0.707 + 383THR HA 5448 -0.899 -2.055 -0.740 + 383THR CB 5449 -0.710 -2.134 -0.797 + 383THR HB 5450 -0.735 -2.167 -0.901 + 383THR OG1 5451 -0.608 -2.217 -0.741 + 383THR HG1 5452 -0.540 -2.231 -0.808 + 383THR CG2 5453 -0.654 -1.992 -0.802 + 383THR HG21 5454 -0.619 -1.959 -0.701 + 383THR HG22 5455 -0.731 -1.920 -0.836 + 383THR HG23 5456 -0.567 -1.985 -0.870 + 383THR C 5457 -0.907 -2.264 -0.726 + 383THR O 5458 -0.971 -2.286 -0.829 + 384ASN N 5459 -0.904 -2.352 -0.624 + 384ASN HN 5460 -0.849 -2.333 -0.543 + 384ASN CA 5461 -0.975 -2.478 -0.624 + 384ASN HA 5462 -0.993 -2.509 -0.726 + 384ASN CB 5463 -0.892 -2.588 -0.552 + 384ASN HB1 5464 -0.794 -2.597 -0.604 + 384ASN HB2 5465 -0.944 -2.686 -0.561 + 384ASN CG 5466 -0.865 -2.558 -0.405 + 384ASN OD1 5467 -0.793 -2.458 -0.374 + 384ASN ND2 5468 -0.916 -2.637 -0.313 + 384ASN HD21 5469 -0.904 -2.613 -0.216 + 384ASN HD22 5470 -0.975 -2.714 -0.339 + 384ASN C 5471 -1.111 -2.463 -0.559 + 384ASN O 5472 -1.189 -2.560 -0.558 + 385GLU N 5473 -1.147 -2.344 -0.508 + 385GLU HN 5474 -1.087 -2.264 -0.514 + 385GLU CA 5475 -1.278 -2.318 -0.453 + 385GLU HA 5476 -1.312 -2.409 -0.405 + 385GLU CB 5477 -1.280 -2.207 -0.345 + 385GLU HB1 5478 -1.384 -2.184 -0.315 + 385GLU HB2 5479 -1.237 -2.114 -0.389 + 385GLU CG 5480 -1.202 -2.244 -0.216 + 385GLU HG1 5481 -1.195 -2.154 -0.152 + 385GLU HG2 5482 -1.100 -2.277 -0.241 + 385GLU CD 5483 -1.268 -2.352 -0.130 + 385GLU OE1 5484 -1.383 -2.395 -0.166 + 385GLU OE2 5485 -1.210 -2.387 -0.025 + 385GLU C 5486 -1.380 -2.289 -0.559 + 385GLU O 5487 -1.349 -2.254 -0.677 + 386THR N 5488 -1.507 -2.302 -0.525 + 386THR HN 5489 -1.526 -2.324 -0.429 + 386THR CA 5490 -1.620 -2.286 -0.615 + 386THR HA 5491 -1.584 -2.274 -0.716 + 386THR CB 5492 -1.718 -2.403 -0.612 + 386THR HB 5493 -1.794 -2.391 -0.692 + 386THR OG1 5494 -1.787 -2.414 -0.487 + 386THR HG1 5495 -1.718 -2.406 -0.419 + 386THR CG2 5496 -1.642 -2.533 -0.640 + 386THR HG21 5497 -1.569 -2.556 -0.560 + 386THR HG22 5498 -1.586 -2.524 -0.736 + 386THR HG23 5499 -1.712 -2.619 -0.649 + 386THR C 5500 -1.692 -2.157 -0.576 + 386THR O 5501 -1.666 -2.094 -0.480 + 387SER N 5502 -1.796 -2.121 -0.659 + 387SER HN 5503 -1.816 -2.168 -0.742 + 387SER CA 5504 -1.879 -2.007 -0.627 + 387SER HA 5505 -1.817 -1.927 -0.588 + 387SER CB 5506 -1.952 -1.957 -0.754 + 387SER HB1 5507 -1.873 -1.925 -0.827 + 387SER HB2 5508 -2.014 -1.867 -0.732 + 387SER OG 5509 -2.031 -2.060 -0.816 + 387SER HG1 5510 -2.089 -2.099 -0.750 + 387SER C 5511 -1.985 -2.035 -0.522 + 387SER O 5512 -2.057 -1.948 -0.479 + 388SER N 5513 -1.998 -2.165 -0.481 + 388SER HN 5514 -1.939 -2.236 -0.517 + 388SER CA 5515 -2.087 -2.201 -0.371 + 388SER HA 5516 -2.172 -2.135 -0.373 + 388SER CB 5517 -2.144 -2.346 -0.384 + 388SER HB1 5518 -2.191 -2.357 -0.484 + 388SER HB2 5519 -2.224 -2.358 -0.307 + 388SER OG 5520 -2.048 -2.450 -0.364 + 388SER HG1 5521 -1.974 -2.439 -0.426 + 388SER C 5522 -2.021 -2.183 -0.235 + 388SER O 5523 -2.086 -2.177 -0.134 + 389THR N 5524 -1.886 -2.171 -0.236 + 389THR HN 5525 -1.834 -2.173 -0.320 + 389THR CA 5526 -1.806 -2.150 -0.116 + 389THR HA 5527 -1.845 -2.216 -0.040 + 389THR CB 5528 -1.659 -2.187 -0.136 + 389THR HB 5529 -1.612 -2.119 -0.209 + 389THR OG1 5530 -1.643 -2.320 -0.187 + 389THR HG1 5531 -1.549 -2.344 -0.172 + 389THR CG2 5532 -1.584 -2.181 -0.002 + 389THR HG21 5533 -1.633 -2.245 0.075 + 389THR HG22 5534 -1.580 -2.077 0.037 + 389THR HG23 5535 -1.479 -2.216 -0.013 + 389THR C 5536 -1.815 -2.003 -0.071 + 389THR O 5537 -1.782 -1.916 -0.153 + 390PRO N 5538 -1.859 -1.967 0.050 + 390PRO CD 5539 -1.912 -2.059 0.151 + 390PRO HD1 5540 -1.826 -2.103 0.206 + 390PRO HD2 5541 -1.975 -2.138 0.106 + 390PRO CA 5542 -1.873 -1.827 0.093 + 390PRO HA 5543 -1.947 -1.782 0.030 + 390PRO CB 5544 -1.920 -1.837 0.239 + 390PRO HB1 5545 -1.982 -1.750 0.269 + 390PRO HB2 5546 -1.833 -1.844 0.308 + 390PRO CG 5547 -1.996 -1.970 0.243 + 390PRO HG1 5548 -2.004 -2.011 0.346 + 390PRO HG2 5549 -2.097 -1.958 0.199 + 390PRO C 5550 -1.748 -1.742 0.081 + 390PRO O 5551 -1.645 -1.774 0.140 + 391GLY N 5552 -1.753 -1.631 0.004 + 391GLY HN 5553 -1.837 -1.609 -0.045 + 391GLY CA 5554 -1.645 -1.533 -0.003 + 391GLY HA1 5555 -1.612 -1.511 0.097 + 391GLY HA2 5556 -1.683 -1.446 -0.053 + 391GLY C 5557 -1.523 -1.579 -0.080 + 391GLY O 5558 -1.420 -1.512 -0.080 + 392ALA N 5559 -1.533 -1.695 -0.149 + 392ALA HN 5560 -1.614 -1.752 -0.139 + 392ALA CA 5561 -1.428 -1.747 -0.236 + 392ALA HA 5562 -1.336 -1.748 -0.180 + 392ALA CB 5563 -1.460 -1.891 -0.280 + 392ALA HB1 5564 -1.556 -1.896 -0.336 + 392ALA HB2 5565 -1.468 -1.957 -0.191 + 392ALA HB3 5566 -1.380 -1.930 -0.345 + 392ALA C 5567 -1.406 -1.662 -0.358 + 392ALA O 5568 -1.292 -1.641 -0.403 + 393VAL N 5569 -1.514 -1.609 -0.416 + 393VAL HN 5570 -1.604 -1.625 -0.374 + 393VAL CA 5571 -1.511 -1.528 -0.536 + 393VAL HA 5572 -1.423 -1.552 -0.593 + 393VAL CB 5573 -1.634 -1.551 -0.623 + 393VAL HB 5574 -1.726 -1.518 -0.571 + 393VAL CG1 5575 -1.618 -1.474 -0.756 + 393VAL HG11 5576 -1.526 -1.507 -0.809 + 393VAL HG12 5577 -1.611 -1.364 -0.739 + 393VAL HG13 5578 -1.705 -1.493 -0.822 + 393VAL CG2 5579 -1.651 -1.702 -0.651 + 393VAL HG21 5580 -1.671 -1.758 -0.558 + 393VAL HG22 5581 -1.558 -1.743 -0.698 + 393VAL HG23 5582 -1.735 -1.719 -0.721 + 393VAL C 5583 -1.506 -1.382 -0.494 + 393VAL O 5584 -1.591 -1.334 -0.425 + 394ARG N 5585 -1.399 -1.310 -0.540 + 394ARG HN 5586 -1.326 -1.351 -0.592 + 394ARG CA 5587 -1.381 -1.170 -0.505 + 394ARG HA 5588 -1.461 -1.135 -0.441 + 394ARG CB 5589 -1.245 -1.150 -0.433 + 394ARG HB1 5590 -1.239 -1.043 -0.400 + 394ARG HB2 5591 -1.161 -1.166 -0.504 + 394ARG CG 5592 -1.223 -1.239 -0.309 + 394ARG HG1 5593 -1.321 -1.270 -0.267 + 394ARG HG2 5594 -1.173 -1.177 -0.231 + 394ARG CD 5595 -1.135 -1.362 -0.336 + 394ARG HD1 5596 -1.033 -1.333 -0.370 + 394ARG HD2 5597 -1.181 -1.423 -0.418 + 394ARG NE 5598 -1.129 -1.449 -0.216 + 394ARG HE 5599 -1.177 -1.534 -0.214 + 394ARG CZ 5600 -1.047 -1.425 -0.106 + 394ARG NH1 5601 -0.975 -1.322 -0.094 + 394ARG HH11 5602 -0.984 -1.242 -0.155 + 394ARG HH12 5603 -0.932 -1.301 -0.003 + 394ARG NH2 5604 -1.044 -1.520 -0.015 + 394ARG HH21 5605 -1.088 -1.606 -0.029 + 394ARG HH22 5606 -0.977 -1.507 0.061 + 394ARG C 5607 -1.385 -1.081 -0.630 + 394ARG O 5608 -1.378 -0.961 -0.625 + 395GLY N 5609 -1.401 -1.144 -0.749 + 395GLY HN 5610 -1.407 -1.242 -0.756 + 395GLY CA 5611 -1.411 -1.067 -0.872 + 395GLY HA1 5612 -1.318 -1.016 -0.889 + 395GLY HA2 5613 -1.495 -0.999 -0.865 + 395GLY C 5614 -1.437 -1.156 -0.989 + 395GLY O 5615 -1.471 -1.276 -0.973 + 396SER N 5616 -1.426 -1.103 -1.110 + 396SER HN 5617 -1.397 -1.007 -1.120 + 396SER CA 5618 -1.461 -1.173 -1.233 + 396SER HA 5619 -1.515 -1.264 -1.208 + 396SER CB 5620 -1.553 -1.087 -1.324 + 396SER HB1 5621 -1.643 -1.060 -1.263 + 396SER HB2 5622 -1.587 -1.145 -1.412 + 396SER OG 5623 -1.492 -0.965 -1.367 + 396SER HG1 5624 -1.412 -0.989 -1.416 + 396SER C 5625 -1.340 -1.215 -1.312 + 396SER O 5626 -1.356 -1.277 -1.420 + 397CYS N 5627 -1.218 -1.186 -1.268 + 397CYS HN 5628 -1.204 -1.140 -1.179 + 397CYS CA 5629 -1.096 -1.230 -1.333 + 397CYS HA 5630 -1.105 -1.201 -1.437 + 397CYS CB 5631 -0.968 -1.163 -1.277 + 397CYS HB1 5632 -0.878 -1.201 -1.329 + 397CYS HB2 5633 -0.956 -1.189 -1.169 + 397CYS SG 5634 -0.972 -0.982 -1.294 + 397CYS C 5635 -1.076 -1.380 -1.331 + 397CYS O 5636 -1.115 -1.451 -1.238 + 398SER N 5637 -1.012 -1.433 -1.436 + 398SER HN 5638 -0.979 -1.372 -1.507 + 398SER CA 5639 -0.975 -1.574 -1.445 + 398SER HA 5640 -1.064 -1.633 -1.433 + 398SER CB 5641 -0.908 -1.608 -1.582 + 398SER HB1 5642 -0.811 -1.554 -1.589 + 398SER HB2 5643 -0.976 -1.567 -1.661 + 398SER OG 5644 -0.890 -1.749 -1.602 + 398SER HG1 5645 -0.810 -1.765 -1.655 + 398SER C 5646 -0.875 -1.613 -1.337 + 398SER O 5647 -0.788 -1.538 -1.301 + 399THR N 5648 -0.883 -1.740 -1.291 + 399THR HN 5649 -0.955 -1.802 -1.321 + 399THR CA 5650 -0.791 -1.796 -1.192 + 399THR HA 5651 -0.783 -1.725 -1.110 + 399THR CB 5652 -0.839 -1.929 -1.137 + 399THR HB 5653 -0.760 -1.979 -1.075 + 399THR OG1 5654 -0.882 -2.017 -1.241 + 399THR HG1 5655 -0.910 -2.097 -1.194 + 399THR CG2 5656 -0.959 -1.903 -1.045 + 399THR HG21 5657 -1.042 -1.855 -1.101 + 399THR HG22 5658 -0.929 -1.833 -0.964 + 399THR HG23 5659 -0.996 -1.996 -0.998 + 399THR C 5660 -0.650 -1.817 -1.244 + 399THR O 5661 -0.558 -1.849 -1.172 + 400SER N 5662 -0.635 -1.801 -1.378 + 400SER HN 5663 -0.715 -1.780 -1.431 + 400SER CA 5664 -0.508 -1.812 -1.448 + 400SER HA 5665 -0.437 -1.866 -1.387 + 400SER CB 5666 -0.531 -1.886 -1.583 + 400SER HB1 5667 -0.585 -1.981 -1.562 + 400SER HB2 5668 -0.432 -1.912 -1.627 + 400SER OG 5669 -0.607 -1.808 -1.678 + 400SER HG1 5670 -0.541 -1.745 -1.711 + 400SER C 5671 -0.450 -1.676 -1.479 + 400SER O 5672 -0.355 -1.665 -1.557 + 401SER N 5673 -0.509 -1.567 -1.428 + 401SER HN 5674 -0.582 -1.576 -1.360 + 401SER CA 5675 -0.464 -1.431 -1.456 + 401SER HA 5676 -0.414 -1.431 -1.552 + 401SER CB 5677 -0.580 -1.328 -1.467 + 401SER HB1 5678 -0.655 -1.365 -1.539 + 401SER HB2 5679 -0.541 -1.231 -1.504 + 401SER OG 5680 -0.646 -1.302 -1.343 + 401SER HG1 5681 -0.679 -1.385 -1.303 + 401SER C 5682 -0.361 -1.384 -1.355 + 401SER O 5683 -0.338 -1.446 -1.253 + 402GLY N 5684 -0.294 -1.271 -1.388 + 402GLY HN 5685 -0.308 -1.226 -1.475 + 402GLY CA 5686 -0.213 -1.198 -1.291 + 402GLY HA1 5687 -0.264 -1.196 -1.195 + 402GLY HA2 5688 -0.197 -1.100 -1.331 + 402GLY C 5689 -0.076 -1.254 -1.267 + 402GLY O 5690 -0.012 -1.225 -1.168 + 403VAL N 5691 -0.027 -1.337 -1.361 + 403VAL HN 5692 -0.085 -1.365 -1.436 + 403VAL CA 5693 0.110 -1.385 -1.361 + 403VAL HA 5694 0.131 -1.424 -1.263 + 403VAL CB 5695 0.129 -1.500 -1.460 + 403VAL HB 5696 0.096 -1.467 -1.562 + 403VAL CG1 5697 0.278 -1.542 -1.469 + 403VAL HG11 5698 0.316 -1.569 -1.368 + 403VAL HG12 5699 0.341 -1.462 -1.512 + 403VAL HG13 5700 0.287 -1.631 -1.535 + 403VAL CG2 5701 0.041 -1.619 -1.417 + 403VAL HG21 5702 -0.067 -1.592 -1.417 + 403VAL HG22 5703 0.068 -1.651 -1.314 + 403VAL HG23 5704 0.056 -1.704 -1.486 + 403VAL C 5705 0.205 -1.270 -1.395 + 403VAL O 5706 0.192 -1.220 -1.509 + 404PRO N 5707 0.296 -1.223 -1.309 + 404PRO CD 5708 0.319 -1.280 -1.175 + 404PRO HD1 5709 0.373 -1.376 -1.183 + 404PRO HD2 5710 0.223 -1.294 -1.120 + 404PRO CA 5711 0.377 -1.103 -1.328 + 404PRO HA 5712 0.311 -1.018 -1.314 + 404PRO CB 5713 0.480 -1.108 -1.216 + 404PRO HB1 5714 0.513 -1.005 -1.188 + 404PRO HB2 5715 0.569 -1.169 -1.242 + 404PRO CG 5716 0.403 -1.176 -1.102 + 404PRO HG1 5717 0.470 -1.220 -1.026 + 404PRO HG2 5718 0.337 -1.100 -1.054 + 404PRO C 5719 0.438 -1.083 -1.465 + 404PRO O 5720 0.410 -0.985 -1.533 + 405ALA N 5721 0.514 -1.183 -1.513 + 405ALA HN 5722 0.533 -1.261 -1.453 + 405ALA CA 5723 0.583 -1.176 -1.640 + 405ALA HA 5724 0.649 -1.090 -1.634 + 405ALA CB 5725 0.663 -1.306 -1.664 + 405ALA HB1 5726 0.596 -1.394 -1.664 + 405ALA HB2 5727 0.738 -1.319 -1.582 + 405ALA HB3 5728 0.716 -1.302 -1.760 + 405ALA C 5729 0.489 -1.154 -1.757 + 405ALA O 5730 0.520 -1.079 -1.852 + 406GLN N 5731 0.373 -1.222 -1.756 + 406GLN HN 5732 0.350 -1.276 -1.675 + 406GLN CA 5733 0.269 -1.206 -1.854 + 406GLN HA 5734 0.315 -1.214 -1.951 + 406GLN CB 5735 0.163 -1.318 -1.842 + 406GLN HB1 5736 0.115 -1.314 -1.742 + 406GLN HB2 5737 0.218 -1.415 -1.848 + 406GLN CG 5738 0.054 -1.312 -1.952 + 406GLN HG1 5739 0.104 -1.303 -2.051 + 406GLN HG2 5740 -0.012 -1.224 -1.936 + 406GLN CD 5741 -0.033 -1.438 -1.951 + 406GLN OE1 5742 -0.049 -1.509 -1.853 + 406GLN NE2 5743 -0.095 -1.469 -2.069 + 406GLN HE21 5744 -0.075 -1.412 -2.151 + 406GLN HE22 5745 -0.143 -1.554 -2.072 + 406GLN C 5746 0.201 -1.069 -1.851 + 406GLN O 5747 0.184 -1.007 -1.957 + 407VAL N 5748 0.163 -1.017 -1.733 + 407VAL HN 5749 0.184 -1.064 -1.646 + 407VAL CA 5750 0.095 -0.888 -1.721 + 407VAL HA 5751 0.021 -0.886 -1.799 + 407VAL CB 5752 0.018 -0.867 -1.591 + 407VAL HB 5753 -0.031 -0.766 -1.594 + 407VAL CG1 5754 -0.092 -0.974 -1.580 + 407VAL HG11 5755 -0.047 -1.074 -1.563 + 407VAL HG12 5756 -0.154 -0.978 -1.671 + 407VAL HG13 5757 -0.157 -0.951 -1.493 + 407VAL CG2 5758 0.109 -0.868 -1.467 + 407VAL HG21 5759 0.190 -0.793 -1.472 + 407VAL HG22 5760 0.155 -0.968 -1.453 + 407VAL HG23 5761 0.050 -0.846 -1.375 + 407VAL C 5762 0.186 -0.771 -1.754 + 407VAL O 5763 0.146 -0.677 -1.823 + 408GLU N 5764 0.314 -0.776 -1.713 + 408GLU HN 5765 0.345 -0.850 -1.651 + 408GLU CA 5766 0.415 -0.679 -1.750 + 408GLU HA 5767 0.383 -0.581 -1.716 + 408GLU CB 5768 0.548 -0.716 -1.683 + 408GLU HB1 5769 0.633 -0.660 -1.728 + 408GLU HB2 5770 0.563 -0.825 -1.704 + 408GLU CG 5771 0.556 -0.693 -1.530 + 408GLU HG1 5772 0.462 -0.724 -1.479 + 408GLU HG2 5773 0.572 -0.586 -1.507 + 408GLU CD 5774 0.671 -0.775 -1.469 + 408GLU OE1 5775 0.738 -0.844 -1.552 + 408GLU OE2 5776 0.704 -0.766 -1.350 + 408GLU C 5777 0.438 -0.671 -1.900 + 408GLU O 5778 0.454 -0.564 -1.960 + 409SER N 5779 0.443 -0.788 -1.967 + 409SER HN 5780 0.432 -0.873 -1.914 + 409SER CA 5781 0.460 -0.798 -2.110 + 409SER HA 5782 0.540 -0.731 -2.138 + 409SER CB 5783 0.499 -0.942 -2.151 + 409SER HB1 5784 0.414 -1.012 -2.129 + 409SER HB2 5785 0.584 -0.974 -2.086 + 409SER OG 5786 0.539 -0.952 -2.287 + 409SER HG1 5787 0.460 -0.938 -2.342 + 409SER C 5788 0.340 -0.754 -2.192 + 409SER O 5789 0.353 -0.696 -2.299 + 410GLN N 5790 0.218 -0.785 -2.143 + 410GLN HN 5791 0.208 -0.832 -2.056 + 410GLN CA 5792 0.096 -0.760 -2.219 + 410GLN HA 5793 0.118 -0.763 -2.325 + 410GLN CB 5794 -0.008 -0.870 -2.188 + 410GLN HB1 5795 -0.108 -0.839 -2.227 + 410GLN HB2 5796 -0.016 -0.879 -2.077 + 410GLN CG 5797 0.027 -1.008 -2.251 + 410GLN HG1 5798 0.124 -1.043 -2.211 + 410GLN HG2 5799 0.035 -0.996 -2.361 + 410GLN CD 5800 -0.077 -1.115 -2.223 + 410GLN OE1 5801 -0.078 -1.225 -2.284 + 410GLN NE2 5802 -0.173 -1.092 -2.132 + 410GLN HE21 5803 -0.230 -1.163 -2.099 + 410GLN HE22 5804 -0.173 -0.998 -2.088 + 410GLN C 5805 0.033 -0.625 -2.193 + 410GLN O 5806 -0.043 -0.574 -2.276 + 411SER N 5807 0.066 -0.561 -2.080 + 411SER HN 5808 0.125 -0.605 -2.010 + 411SER CA 5809 0.011 -0.432 -2.044 + 411SER HA 5810 -0.018 -0.380 -2.134 + 411SER CB 5811 -0.116 -0.445 -1.955 + 411SER HB1 5812 -0.153 -0.346 -1.923 + 411SER HB2 5813 -0.090 -0.503 -1.863 + 411SER OG 5814 -0.221 -0.513 -2.025 + 411SER HG1 5815 -0.252 -0.456 -2.096 + 411SER C 5816 0.114 -0.342 -1.977 + 411SER O 5817 0.089 -0.296 -1.866 + 412PRO N 5818 0.227 -0.307 -2.039 + 412PRO CD 5819 0.263 -0.342 -2.177 + 412PRO HD1 5820 0.179 -0.321 -2.247 + 412PRO HD2 5821 0.292 -0.449 -2.181 + 412PRO CA 5822 0.331 -0.227 -1.974 + 412PRO HA 5823 0.352 -0.266 -1.875 + 412PRO CB 5824 0.450 -0.237 -2.071 + 412PRO HB1 5825 0.508 -0.329 -2.045 + 412PRO HB2 5826 0.519 -0.150 -2.066 + 412PRO CG 5827 0.386 -0.256 -2.209 + 412PRO HG1 5828 0.353 -0.157 -2.249 + 412PRO HG2 5829 0.452 -0.306 -2.283 + 412PRO C 5830 0.289 -0.082 -1.958 + 412PRO O 5831 0.346 -0.012 -1.875 + 413ASN N 5832 0.193 -0.036 -2.039 + 413ASN HN 5833 0.151 -0.099 -2.104 + 413ASN CA 5834 0.148 0.102 -2.043 + 413ASN HA 5835 0.227 0.166 -2.004 + 413ASN CB 5836 0.112 0.144 -2.188 + 413ASN HB1 5837 0.083 0.251 -2.192 + 413ASN HB2 5838 0.027 0.083 -2.227 + 413ASN CG 5839 0.230 0.122 -2.283 + 413ASN OD1 5840 0.224 0.042 -2.376 + 413ASN ND2 5841 0.343 0.192 -2.258 + 413ASN HD21 5842 0.422 0.176 -2.316 + 413ASN HD22 5843 0.354 0.244 -2.172 + 413ASN C 5844 0.028 0.122 -1.952 + 413ASN O 5845 -0.038 0.225 -1.956 + 414ALA N 5846 -0.002 0.021 -1.867 + 414ALA HN 5847 0.054 -0.062 -1.867 + 414ALA CA 5848 -0.092 0.031 -1.755 + 414ALA HA 5849 -0.188 0.062 -1.793 + 414ALA CB 5850 -0.104 -0.105 -1.685 + 414ALA HB1 5851 -0.005 -0.142 -1.651 + 414ALA HB2 5852 -0.147 -0.181 -1.755 + 414ALA HB3 5853 -0.171 -0.099 -1.597 + 414ALA C 5854 -0.045 0.136 -1.654 + 414ALA O 5855 0.073 0.159 -1.635 + 415LYS N 5856 -0.140 0.203 -1.587 + 415LYS HN 5857 -0.237 0.182 -1.596 + 415LYS CA 5858 -0.102 0.305 -1.492 + 415LYS HA 5859 -0.021 0.267 -1.431 + 415LYS CB 5860 -0.060 0.439 -1.558 + 415LYS HB1 5861 0.026 0.419 -1.626 + 415LYS HB2 5862 -0.022 0.507 -1.479 + 415LYS CG 5863 -0.169 0.513 -1.637 + 415LYS HG1 5864 -0.260 0.525 -1.575 + 415LYS HG2 5865 -0.196 0.453 -1.727 + 415LYS CD 5866 -0.119 0.652 -1.679 + 415LYS HD1 5867 -0.032 0.639 -1.747 + 415LYS HD2 5868 -0.080 0.703 -1.587 + 415LYS CE 5869 -0.227 0.738 -1.744 + 415LYS HE1 5870 -0.316 0.744 -1.678 + 415LYS HE2 5871 -0.258 0.693 -1.842 + 415LYS NZ 5872 -0.177 0.874 -1.768 + 415LYS HZ1 5873 -0.090 0.871 -1.825 + 415LYS HZ2 5874 -0.152 0.918 -1.676 + 415LYS HZ3 5875 -0.249 0.932 -1.815 + 415LYS C 5876 -0.217 0.330 -1.398 + 415LYS O 5877 -0.333 0.299 -1.426 + 416VAL N 5878 -0.186 0.393 -1.284 + 416VAL HN 5879 -0.090 0.417 -1.265 + 416VAL CA 5880 -0.284 0.442 -1.190 + 416VAL HA 5881 -0.384 0.429 -1.231 + 416VAL CB 5882 -0.278 0.371 -1.055 + 416VAL HB 5883 -0.283 0.261 -1.076 + 416VAL CG1 5884 -0.146 0.398 -0.981 + 416VAL HG11 5885 -0.138 0.504 -0.950 + 416VAL HG12 5886 -0.059 0.372 -1.045 + 416VAL HG13 5887 -0.141 0.335 -0.889 + 416VAL CG2 5888 -0.401 0.408 -0.969 + 416VAL HG21 5889 -0.496 0.389 -1.023 + 416VAL HG22 5890 -0.398 0.515 -0.938 + 416VAL HG23 5891 -0.402 0.347 -0.876 + 416VAL C 5892 -0.260 0.591 -1.179 + 416VAL O 5893 -0.148 0.640 -1.191 + 417THR N 5894 -0.368 0.669 -1.163 + 417THR HN 5895 -0.459 0.629 -1.155 + 417THR CA 5896 -0.354 0.812 -1.137 + 417THR HA 5897 -0.252 0.835 -1.110 + 417THR CB 5898 -0.393 0.901 -1.255 + 417THR HB 5899 -0.500 0.883 -1.282 + 417THR OG1 5900 -0.312 0.871 -1.368 + 417THR HG1 5901 -0.315 0.775 -1.373 + 417THR CG2 5902 -0.372 1.049 -1.223 + 417THR HG21 5903 -0.267 1.068 -1.190 + 417THR HG22 5904 -0.440 1.084 -1.143 + 417THR HG23 5905 -0.390 1.111 -1.313 + 417THR C 5906 -0.439 0.845 -1.018 + 417THR O 5907 -0.559 0.820 -1.018 + 418PHE N 5908 -0.377 0.903 -0.915 + 418PHE HN 5909 -0.280 0.926 -0.921 + 418PHE CA 5910 -0.444 0.952 -0.796 + 418PHE HA 5911 -0.547 0.917 -0.794 + 418PHE CB 5912 -0.372 0.912 -0.664 + 418PHE HB1 5913 -0.426 0.951 -0.576 + 418PHE HB2 5914 -0.269 0.954 -0.663 + 418PHE CG 5915 -0.362 0.763 -0.651 + 418PHE CD1 5916 -0.474 0.688 -0.611 + 418PHE HD1 5917 -0.568 0.738 -0.594 + 418PHE CE1 5918 -0.466 0.550 -0.594 + 418PHE HE1 5919 -0.553 0.493 -0.563 + 418PHE CZ 5920 -0.344 0.484 -0.615 + 418PHE HZ 5921 -0.336 0.378 -0.600 + 418PHE CD2 5922 -0.240 0.696 -0.670 + 418PHE HD2 5923 -0.152 0.752 -0.698 + 418PHE CE2 5924 -0.231 0.557 -0.653 + 418PHE HE2 5925 -0.137 0.506 -0.667 + 418PHE C 5926 -0.445 1.102 -0.807 + 418PHE O 5927 -0.353 1.163 -0.865 + 419SER N 5928 -0.548 1.169 -0.757 + 419SER HN 5929 -0.626 1.122 -0.712 + 419SER CA 5930 -0.551 1.314 -0.761 + 419SER HA 5931 -0.453 1.348 -0.729 + 419SER CB 5932 -0.583 1.373 -0.902 + 419SER HB1 5933 -0.500 1.345 -0.970 + 419SER HB2 5934 -0.587 1.484 -0.899 + 419SER OG 5935 -0.704 1.321 -0.957 + 419SER HG1 5936 -0.696 1.225 -0.950 + 419SER C 5937 -0.648 1.365 -0.659 + 419SER O 5938 -0.725 1.291 -0.601 + 420ASN N 5939 -0.643 1.497 -0.630 + 420ASN HN 5940 -0.570 1.551 -0.672 + 420ASN CA 5941 -0.746 1.567 -0.553 + 420ASN HA 5942 -0.712 1.669 -0.546 + 420ASN CB 5943 -0.882 1.563 -0.629 + 420ASN HB1 5944 -0.928 1.463 -0.617 + 420ASN HB2 5945 -0.863 1.578 -0.737 + 420ASN CG 5946 -0.982 1.670 -0.585 + 420ASN OD1 5947 -0.951 1.773 -0.525 + 420ASN ND2 5948 -1.111 1.646 -0.619 + 420ASN HD21 5949 -1.133 1.559 -0.665 + 420ASN HD22 5950 -1.184 1.696 -0.571 + 420ASN C 5951 -0.759 1.517 -0.410 + 420ASN O 5952 -0.868 1.496 -0.359 + 421ILE N 5953 -0.645 1.498 -0.341 + 421ILE HN 5954 -0.556 1.510 -0.384 + 421ILE CA 5955 -0.644 1.460 -0.201 + 421ILE HA 5956 -0.711 1.375 -0.190 + 421ILE CB 5957 -0.506 1.412 -0.154 + 421ILE HB 5958 -0.431 1.490 -0.179 + 421ILE CG2 5959 -0.506 1.391 -0.000 + 421ILE HG21 5960 -0.590 1.325 0.029 + 421ILE HG22 5961 -0.516 1.487 0.055 + 421ILE HG23 5962 -0.411 1.344 0.033 + 421ILE CG1 5963 -0.468 1.281 -0.229 + 421ILE HG11 5964 -0.492 1.291 -0.337 + 421ILE HG12 5965 -0.532 1.199 -0.189 + 421ILE CD 5966 -0.320 1.244 -0.215 + 421ILE HD1 5967 -0.291 1.234 -0.109 + 421ILE HD2 5968 -0.255 1.321 -0.262 + 421ILE HD3 5969 -0.301 1.146 -0.265 + 421ILE C 5970 -0.699 1.570 -0.112 + 421ILE O 5971 -0.655 1.686 -0.118 + 422LYS N 5972 -0.797 1.537 -0.028 + 422LYS HN 5973 -0.832 1.442 -0.026 + 422LYS CA 5974 -0.858 1.631 0.062 + 422LYS HA 5975 -0.789 1.711 0.082 + 422LYS CB 5976 -0.994 1.686 0.012 + 422LYS HB1 5977 -1.023 1.770 0.079 + 422LYS HB2 5978 -1.072 1.607 0.020 + 422LYS CG 5979 -0.995 1.732 -0.135 + 422LYS HG1 5980 -0.981 1.643 -0.199 + 422LYS HG2 5981 -0.908 1.799 -0.155 + 422LYS CD 5982 -1.125 1.802 -0.179 + 422LYS HD1 5983 -1.209 1.729 -0.167 + 422LYS HD2 5984 -1.116 1.825 -0.287 + 422LYS CE 5985 -1.158 1.930 -0.100 + 422LYS HE1 5986 -1.075 2.003 -0.108 + 422LYS HE2 5987 -1.175 1.906 0.007 + 422LYS NZ 5988 -1.281 1.992 -0.151 + 422LYS HZ1 5989 -1.360 1.925 -0.139 + 422LYS HZ2 5990 -1.271 2.015 -0.252 + 422LYS HZ3 5991 -1.307 2.079 -0.099 + 422LYS C 5992 -0.881 1.556 0.191 + 422LYS O 5993 -0.921 1.442 0.194 + 423PHE N 5994 -0.849 1.624 0.304 + 423PHE HN 5995 -0.812 1.716 0.300 + 423PHE CA 5996 -0.854 1.562 0.433 + 423PHE HA 5997 -0.926 1.480 0.433 + 423PHE CB 5998 -0.713 1.506 0.467 + 423PHE HB1 5999 -0.637 1.584 0.444 + 423PHE HB2 6000 -0.692 1.418 0.403 + 423PHE CG 6001 -0.697 1.465 0.611 + 423PHE CD1 6002 -0.751 1.343 0.657 + 423PHE HD1 6003 -0.805 1.279 0.588 + 423PHE CE1 6004 -0.735 1.304 0.790 + 423PHE HE1 6005 -0.776 1.211 0.824 + 423PHE CZ 6006 -0.664 1.387 0.879 + 423PHE HZ 6007 -0.651 1.355 0.981 + 423PHE CD2 6008 -0.626 1.546 0.701 + 423PHE HD2 6009 -0.583 1.639 0.665 + 423PHE CE2 6010 -0.609 1.508 0.834 + 423PHE HE2 6011 -0.552 1.569 0.902 + 423PHE C 6012 -0.906 1.663 0.532 + 423PHE O 6013 -0.858 1.778 0.537 + 424GLY N 6014 -1.006 1.629 0.613 + 424GLY HN 6015 -1.046 1.536 0.611 + 424GLY CA 6016 -1.059 1.722 0.711 + 424GLY HA1 6017 -1.123 1.792 0.660 + 424GLY HA2 6018 -0.978 1.768 0.765 + 424GLY C 6019 -1.144 1.643 0.808 + 424GLY O 6020 -1.153 1.524 0.795 + 425PRO N 6021 -1.207 1.711 0.905 + 425PRO CD 6022 -1.178 1.849 0.941 + 425PRO HD1 6023 -1.219 1.917 0.863 + 425PRO HD2 6024 -1.069 1.865 0.954 + 425PRO CA 6025 -1.322 1.658 0.979 + 425PRO HA 6026 -1.283 1.581 1.044 + 425PRO CB 6027 -1.376 1.780 1.054 + 425PRO HB1 6028 -1.423 1.751 1.151 + 425PRO HB2 6029 -1.450 1.835 0.992 + 425PRO CG 6030 -1.252 1.868 1.074 + 425PRO HG1 6031 -1.277 1.974 1.095 + 425PRO HG2 6032 -1.191 1.826 1.157 + 425PRO C 6033 -1.429 1.592 0.895 + 425PRO O 6034 -1.442 1.624 0.776 + 426ILE N 6035 -1.509 1.502 0.953 + 426ILE HN 6036 -1.495 1.480 1.049 + 426ILE CA 6037 -1.620 1.437 0.884 + 426ILE HA 6038 -1.578 1.389 0.796 + 426ILE CB 6039 -1.684 1.327 0.968 + 426ILE HB 6040 -1.715 1.371 1.065 + 426ILE CG2 6041 -1.810 1.270 0.901 + 426ILE HG21 6042 -1.784 1.229 0.801 + 426ILE HG22 6043 -1.890 1.346 0.888 + 426ILE HG23 6044 -1.854 1.187 0.961 + 426ILE CG1 6045 -1.579 1.217 0.995 + 426ILE HG11 6046 -1.483 1.261 1.030 + 426ILE HG12 6047 -1.557 1.166 0.899 + 426ILE CD 6048 -1.622 1.114 1.099 + 426ILE HD1 6049 -1.713 1.059 1.066 + 426ILE HD2 6050 -1.642 1.162 1.197 + 426ILE HD3 6051 -1.541 1.040 1.113 + 426ILE C 6052 -1.724 1.535 0.832 + 426ILE O 6053 -1.781 1.614 0.909 + 427GLY N 6054 -1.751 1.532 0.700 + 427GLY HN 6055 -1.702 1.466 0.641 + 427GLY CA 6056 -1.845 1.621 0.633 + 427GLY HA1 6057 -1.927 1.643 0.700 + 427GLY HA2 6058 -1.876 1.572 0.542 + 427GLY C 6059 -1.784 1.752 0.593 + 427GLY O 6060 -1.855 1.854 0.580 + 428SER N 6061 -1.651 1.758 0.572 + 428SER HN 6062 -1.597 1.674 0.581 + 428SER CA 6063 -1.585 1.882 0.533 + 428SER HA 6064 -1.659 1.960 0.523 + 428SER CB 6065 -1.482 1.933 0.638 + 428SER HB1 6066 -1.533 1.942 0.737 + 428SER HB2 6067 -1.447 2.034 0.609 + 428SER OG 6068 -1.369 1.848 0.651 + 428SER HG1 6069 -1.401 1.763 0.688 + 428SER C 6070 -1.516 1.875 0.400 + 428SER O 6071 -1.481 1.980 0.343 + 429THR N 6072 -1.497 1.756 0.340 + 429THR HN 6073 -1.529 1.670 0.384 + 429THR CA 6074 -1.413 1.743 0.221 + 429THR HA 6075 -1.339 1.821 0.223 + 429THR CB 6076 -1.336 1.612 0.214 + 429THR HB 6077 -1.277 1.606 0.120 + 429THR OG1 6078 -1.422 1.498 0.219 + 429THR HG1 6079 -1.467 1.498 0.306 + 429THR CG2 6080 -1.237 1.603 0.331 + 429THR HG21 6081 -1.291 1.602 0.429 + 429THR HG22 6082 -1.167 1.688 0.331 + 429THR HG23 6083 -1.179 1.508 0.325 + 429THR C 6084 -1.490 1.763 0.093 + 429THR O 6085 -1.432 1.776 -0.016 + 430GLY N 6086 -1.624 1.776 0.102 + 430GLY HN 6087 -1.668 1.761 0.192 + 430GLY CA 6088 -1.710 1.815 -0.009 + 430GLY HA1 6089 -1.812 1.795 0.020 + 430GLY HA2 6090 -1.680 1.762 -0.098 + 430GLY C 6091 -1.702 1.962 -0.036 + 430GLY O 6092 -1.715 2.007 -0.151 + 431ASN N 6093 -1.680 2.041 0.069 + 431ASN HN 6094 -1.665 1.999 0.158 + 431ASN CA 6095 -1.676 2.186 0.067 + 431ASN HA 6096 -1.771 2.214 0.023 + 431ASN CB 6097 -1.668 2.244 0.211 + 431ASN HB1 6098 -1.670 2.355 0.207 + 431ASN HB2 6099 -1.573 2.212 0.259 + 431ASN CG 6100 -1.789 2.200 0.292 + 431ASN OD1 6101 -1.902 2.193 0.245 + 431ASN ND2 6102 -1.766 2.165 0.421 + 431ASN HD21 6103 -1.844 2.125 0.471 + 431ASN HD22 6104 -1.675 2.171 0.458 + 431ASN C 6105 -1.564 2.241 -0.024 + 431ASN O 6106 -1.460 2.174 -0.038 + 432PRO N 6107 -1.582 2.355 -0.091 + 432PRO CD 6108 -1.700 2.442 -0.076 + 432PRO HD1 6109 -1.696 2.491 0.024 + 432PRO HD2 6110 -1.795 2.386 -0.088 + 432PRO CA 6111 -1.486 2.414 -0.184 + 432PRO HA 6112 -1.497 2.356 -0.275 + 432PRO CB 6113 -1.535 2.559 -0.203 + 432PRO HB1 6114 -1.505 2.601 -0.301 + 432PRO HB2 6115 -1.495 2.623 -0.121 + 432PRO CG 6116 -1.686 2.547 -0.186 + 432PRO HG1 6117 -1.734 2.643 -0.158 + 432PRO HG2 6118 -1.732 2.508 -0.280 + 432PRO C 6119 -1.338 2.407 -0.151 + 432PRO O 6120 -1.297 2.436 -0.039 + 433SER N 6121 -1.255 2.369 -0.249 + 433SER HN 6122 -1.291 2.343 -0.338 + 433SER CA 6123 -1.111 2.379 -0.239 + 433SER HA 6124 -1.081 2.332 -0.146 + 433SER CB 6125 -1.039 2.306 -0.354 + 433SER HB1 6126 -0.929 2.313 -0.340 + 433SER HB2 6127 -1.064 2.355 -0.451 + 433SER OG 6128 -1.078 2.168 -0.360 + 433SER HG1 6129 -1.018 2.131 -0.426 + 433SER C 6130 -1.060 2.522 -0.235 + 433SER O 6131 -1.117 2.610 -0.303 + 434GLY N 6132 -0.952 2.549 -0.161 + 434GLY HN 6133 -0.903 2.476 -0.112 + 434GLY CA 6134 -0.886 2.679 -0.153 + 434GLY HA1 6135 -0.918 2.727 -0.061 + 434GLY HA2 6136 -0.910 2.737 -0.241 + 434GLY C 6137 -0.733 2.661 -0.149 + 434GLY OT1 6138 -0.679 2.585 -0.234 + 434GLY OT2 6139 -0.666 2.723 -0.062 + 1BGLC C1 6140 -0.706 -1.426 0.189 + 1BGLC H1 6141 -0.691 -1.434 0.299 + 1BGLC O1 6142 -0.753 -1.549 0.139 + 1BGLC HO1 6143 -0.691 -1.613 0.175 + 1BGLC C5 6144 -0.763 -1.201 0.224 + 1BGLC H5 6145 -0.746 -1.222 0.333 + 1BGLC O5 6146 -0.799 -1.324 0.157 + 1BGLC C2 6147 -0.576 -1.389 0.119 + 1BGLC H2 6148 -0.600 -1.378 0.011 + 1BGLC O2 6149 -0.473 -1.490 0.129 + 1BGLC HO2 6150 -0.395 -1.450 0.090 + 1BGLC C3 6151 -0.524 -1.255 0.167 + 1BGLC H3 6152 -0.490 -1.267 0.273 + 1BGLC O3 6153 -0.411 -1.215 0.089 + 1BGLC HO3 6154 -0.374 -1.134 0.128 + 1BGLC C4 6155 -0.632 -1.148 0.166 + 1BGLC H4 6156 -0.653 -1.116 0.062 + 1BGLC O4 6157 -0.590 -1.038 0.247 + 1BGLC C6 6158 -0.880 -1.105 0.218 + 1BGLC H61 6159 -0.855 -1.011 0.274 + 1BGLC H62 6160 -0.967 -1.150 0.271 + 1BGLC O6 6161 -0.922 -1.072 0.085 + 1BGLC HO6 6162 -0.990 -1.003 0.096 + 2BGLC C1 6163 -0.523 -0.933 0.181 + 2BGLC H1 6164 -0.555 -0.926 0.075 + 2BGLC C5 6165 -0.309 -0.850 0.119 + 2BGLC H5 6166 -0.350 -0.843 0.016 + 2BGLC O5 6167 -0.381 -0.953 0.190 + 2BGLC C2 6168 -0.556 -0.803 0.252 + 2BGLC H2 6169 -0.521 -0.812 0.357 + 2BGLC O2 6170 -0.698 -0.783 0.254 + 2BGLC HO2 6171 -0.727 -0.789 0.347 + 2BGLC C3 6172 -0.481 -0.687 0.188 + 2BGLC H3 6173 -0.516 -0.678 0.082 + 2BGLC O3 6174 -0.512 -0.566 0.255 + 2BGLC HO3 6175 -0.484 -0.482 0.213 + 2BGLC C4 6176 -0.332 -0.715 0.188 + 2BGLC H4 6177 -0.295 -0.721 0.293 + 2BGLC O4 6178 -0.257 -0.617 0.115 + 2BGLC C6 6179 -0.164 -0.891 0.108 + 2BGLC H61 6180 -0.116 -0.886 0.208 + 2BGLC H62 6181 -0.109 -0.821 0.041 + 2BGLC O6 6182 -0.149 -1.025 0.058 + 2BGLC HO6 6183 -0.169 -1.026 -0.036 + 3BGLC C1 6184 -0.204 -0.507 0.187 + 3BGLC H1 6185 -0.270 -0.482 0.273 + 3BGLC C5 6186 -0.098 -0.309 0.089 + 3BGLC H5 6187 -0.089 -0.248 0.182 + 3BGLC O5 6188 -0.212 -0.395 0.097 + 3BGLC C2 6189 -0.066 -0.548 0.243 + 3BGLC H2 6190 -0.044 -0.647 0.196 + 3BGLC O2 6191 -0.069 -0.573 0.384 + 3BGLC HO2 6192 -0.078 -0.488 0.432 + 3BGLC C3 6193 0.052 -0.461 0.204 + 3BGLC H3 6194 0.064 -0.380 0.281 + 3BGLC O3 6195 0.174 -0.537 0.204 + 3BGLC HO3 6196 0.233 -0.503 0.275 + 3BGLC C4 6197 0.026 -0.394 0.072 + 3BGLC H4 6198 0.003 -0.473 -0.004 + 3BGLC O4 6199 0.134 -0.311 0.027 + 3BGLC C6 6200 -0.125 -0.213 -0.026 + 3BGLC H61 6201 -0.036 -0.151 -0.047 + 3BGLC H62 6202 -0.207 -0.145 0.005 + 3BGLC O6 6203 -0.165 -0.282 -0.145 + 3BGLC HO6 6204 -0.243 -0.332 -0.116 + 4BGLC C1 6205 0.197 -0.364 -0.087 + 4BGLC H1 6206 0.121 -0.390 -0.165 + 4BGLC C5 6207 0.327 -0.548 -0.162 + 4BGLC H5 6208 0.244 -0.573 -0.232 + 4BGLC O5 6209 0.277 -0.476 -0.050 + 4BGLC C2 6210 0.295 -0.262 -0.140 + 4BGLC H2 6211 0.368 -0.243 -0.058 + 4BGLC O2 6212 0.232 -0.136 -0.172 + 4BGLC HO2 6213 0.211 -0.093 -0.087 + 4BGLC C3 6214 0.368 -0.321 -0.259 + 4BGLC H3 6215 0.291 -0.336 -0.339 + 4BGLC O3 6216 0.469 -0.234 -0.310 + 4BGLC HO3 6217 0.485 -0.262 -0.401 + 4BGLC C4 6218 0.428 -0.457 -0.230 + 4BGLC H4 6219 0.514 -0.444 -0.160 + 4BGLC O4 6220 0.472 -0.513 -0.355 + 4BGLC C6 6221 0.385 -0.675 -0.105 + 4BGLC H61 6222 0.461 -0.651 -0.027 + 4BGLC H62 6223 0.435 -0.734 -0.185 + 4BGLC O6 6224 0.284 -0.758 -0.046 + 4BGLC HO6 6225 0.243 -0.707 0.026 + 5BGLC C1 6226 0.604 -0.561 -0.357 + 5BGLC H1 6227 0.613 -0.648 -0.289 + 5BGLC C5 6228 0.831 -0.509 -0.321 + 5BGLC H5 6229 0.835 -0.609 -0.272 + 5BGLC O5 6230 0.697 -0.459 -0.319 + 5BGLC C2 6231 0.632 -0.605 -0.501 + 5BGLC H2 6232 0.607 -0.518 -0.567 + 5BGLC O2 6233 0.549 -0.715 -0.541 + 5BGLC HO2 6234 0.486 -0.690 -0.611 + 5BGLC C3 6235 0.779 -0.638 -0.521 + 5BGLC H3 6236 0.801 -0.731 -0.463 + 5BGLC O3 6237 0.809 -0.668 -0.658 + 5BGLC HO3 6238 0.749 -0.736 -0.689 + 5BGLC C4 6239 0.866 -0.527 -0.468 + 5BGLC H4 6240 0.842 -0.434 -0.524 + 5BGLC O4 6241 1.006 -0.558 -0.479 + 5BGLC C6 6242 0.925 -0.419 -0.242 + 5BGLC H61 6243 0.919 -0.315 -0.283 + 5BGLC H62 6244 1.029 -0.455 -0.255 + 5BGLC O6 6245 0.895 -0.417 -0.102 + 5BGLC HO6 6246 0.904 -0.507 -0.064 + 6BGLC C1 6247 1.080 -0.454 -0.537 + 6BGLC H1 6248 1.051 -0.357 -0.489 + 6BGLC C5 6249 1.116 -0.331 -0.735 + 6BGLC H5 6250 1.080 -0.243 -0.677 + 6BGLC O5 6251 1.058 -0.449 -0.678 + 6BGLC C2 6252 1.228 -0.479 -0.519 + 6BGLC H2 6253 1.253 -0.571 -0.577 + 6BGLC O2 6254 1.265 -0.501 -0.382 + 6BGLC HO2 6255 1.326 -0.575 -0.380 + 6BGLC C3 6256 1.307 -0.363 -0.578 + 6BGLC H3 6257 1.279 -0.272 -0.521 + 6BGLC O3 6258 1.449 -0.381 -0.566 + 6BGLC HO3 6259 1.489 -0.298 -0.598 + 6BGLC C4 6260 1.267 -0.341 -0.722 + 6BGLC H4 6261 1.301 -0.427 -0.784 + 6BGLC O4 6262 1.320 -0.218 -0.770 + 6BGLC C6 6263 1.064 -0.313 -0.877 + 6BGLC H61 6264 1.076 -0.206 -0.908 + 6BGLC H62 6265 0.955 -0.336 -0.879 + 6BGLC O6 6266 1.132 -0.394 -0.974 + 6BGLC HO6 6267 1.212 -0.350 -1.004 + 7BGLC C1 6268 1.439 -0.224 -0.842 + 7BGLC H1 6269 1.446 -0.318 -0.902 + 7BGLC C5 6270 1.676 -0.215 -0.824 + 7BGLC H5 6271 1.678 -0.305 -0.891 + 7BGLC O5 6272 1.551 -0.210 -0.753 + 7BGLC C2 6273 1.433 -0.103 -0.933 + 7BGLC H2 6274 1.407 -0.015 -0.869 + 7BGLC O2 6275 1.329 -0.120 -1.031 + 7BGLC HO2 6276 1.264 -0.048 -1.026 + 7BGLC C3 6277 1.566 -0.073 -1.000 + 7BGLC H3 6278 1.577 -0.147 -1.084 + 7BGLC O3 6279 1.564 0.058 -1.055 + 7BGLC HO3 6280 1.629 0.064 -1.126 + 7BGLC C4 6281 1.685 -0.090 -0.910 + 7BGLC H4 6282 1.692 -0.002 -0.841 + 7BGLC O4 6283 1.804 -0.102 -0.990 + 7BGLC C6 6284 1.789 -0.225 -0.724 + 7BGLC H61 6285 1.780 -0.140 -0.652 + 7BGLC H62 6286 1.887 -0.214 -0.777 + 7BGLC O6 6287 1.791 -0.347 -0.649 + 7BGLC HO6 6288 1.811 -0.421 -0.708 + 8BGLC C1 6289 1.890 0.009 -0.988 + 8BGLC H1 6290 1.909 0.041 -0.882 + 8BGLC C5 6291 1.921 0.232 -1.061 + 8BGLC H5 6292 1.942 0.255 -0.954 + 8BGLC O5 6293 1.838 0.116 -1.067 + 8BGLC C2 6294 2.020 -0.035 -1.053 + 8BGLC H2 6295 1.995 -0.071 -1.155 + 8BGLC O2 6296 2.079 -0.145 -0.981 + 8BGLC HO2 6297 2.138 -0.193 -1.042 + 8BGLC C3 6298 2.118 0.080 -1.066 + 8BGLC H3 6299 2.150 0.110 -0.964 + 8BGLC O3 6300 2.235 0.042 -1.139 + 8BGLC HO3 6301 2.299 0.114 -1.132 + 8BGLC C4 6302 2.053 0.201 -1.131 + 8BGLC H4 6303 2.031 0.176 -1.238 + 8BGLC O4 6304 2.138 0.315 -1.127 + 8BGLC HO4 6305 2.114 0.375 -1.199 + 8BGLC C6 6306 1.847 0.351 -1.118 + 8BGLC H61 6307 1.901 0.444 -1.090 + 8BGLC H62 6308 1.745 0.357 -1.073 + 8BGLC O6 6309 1.838 0.347 -1.261 + 8BGLC HO6 6310 1.773 0.279 -1.289 + 1TIP3 OH2 6311 -3.158 -3.372 -3.629 + 1TIP3 H1 6312 -3.161 -3.275 -3.620 + 1TIP3 H2 6313 -3.237 -3.387 -3.684 + 2TIP3 OH2 6314 -3.276 -3.423 -3.320 + 2TIP3 H1 6315 -3.276 -3.477 -3.240 + 2TIP3 H2 6316 -3.303 -3.487 -3.387 + 3TIP3 OH2 6317 -4.028 -3.463 -3.156 + 3TIP3 H1 6318 -4.033 -3.537 -3.092 + 3TIP3 H2 6319 -3.959 -3.408 -3.116 + 4TIP3 OH2 6320 -2.928 -3.166 -3.453 + 4TIP3 H1 6321 -2.954 -3.233 -3.387 + 4TIP3 H2 6322 -2.839 -3.141 -3.424 + 5TIP3 OH2 6323 -3.959 -3.001 -3.307 + 5TIP3 H1 6324 -3.988 -3.091 -3.332 + 5TIP3 H2 6325 -3.867 -3.017 -3.283 + 6TIP3 OH2 6326 -4.213 -3.615 -3.872 + 6TIP3 H1 6327 -4.231 -3.533 -3.823 + 6TIP3 H2 6328 -4.303 -3.641 -3.897 + 7TIP3 OH2 6329 -4.206 -3.429 -3.604 + 7TIP3 H1 6330 -4.188 -3.489 -3.530 + 7TIP3 H2 6331 -4.121 -3.384 -3.615 + 8TIP3 OH2 6332 -3.198 -2.738 -3.375 + 8TIP3 H1 6333 -3.220 -2.687 -3.419 + 8TIP3 H2 6334 -3.287 -2.757 -3.329 + 9TIP3 OH2 6335 -3.425 -3.171 -3.266 + 9TIP3 H1 6336 -3.392 -3.244 -3.319 + 9TIP3 H2 6337 -3.345 -3.155 -3.211 + 10TIP3 OH2 6338 -2.572 -4.016 -3.207 + 10TIP3 H1 6339 -2.537 -3.974 -3.127 + 10TIP3 H2 6340 -2.505 -3.987 -3.272 + 11TIP3 OH2 6341 -3.098 -3.740 -3.212 + 11TIP3 H1 6342 -3.078 -3.835 -3.209 + 11TIP3 H2 6343 -3.106 -3.725 -3.307 + 12TIP3 OH2 6344 -3.803 -3.941 -3.502 + 12TIP3 H1 6345 -3.784 -3.857 -3.547 + 12TIP3 H2 6346 -3.833 -3.995 -3.577 + 13TIP3 OH2 6347 -3.013 -3.923 -3.671 + 13TIP3 H1 6348 -2.953 -3.966 -3.607 + 13TIP3 H2 6349 -2.949 -3.878 -3.728 + 14TIP3 OH2 6350 -4.139 -3.663 -3.451 + 14TIP3 H1 6351 -4.080 -3.705 -3.386 + 14TIP3 H2 6352 -4.120 -3.717 -3.530 + 15TIP3 OH2 6353 -3.592 -3.526 -3.509 + 15TIP3 H1 6354 -3.521 -3.580 -3.469 + 15TIP3 H2 6355 -3.643 -3.593 -3.557 + 16TIP3 OH2 6356 -2.477 -3.848 -2.944 + 16TIP3 H1 6357 -2.554 -3.797 -2.974 + 16TIP3 H2 6358 -2.512 -3.888 -2.863 + 17TIP3 OH2 6359 -3.917 -4.052 -3.082 + 17TIP3 H1 6360 -3.957 -4.008 -3.159 + 17TIP3 H2 6361 -3.987 -4.035 -3.015 + 18TIP3 OH2 6362 -3.187 -3.111 -3.745 + 18TIP3 H1 6363 -3.198 -3.122 -3.840 + 18TIP3 H2 6364 -3.220 -3.022 -3.729 + 19TIP3 OH2 6365 -3.626 -3.270 -3.078 + 19TIP3 H1 6366 -3.698 -3.210 -3.050 + 19TIP3 H2 6367 -3.563 -3.208 -3.118 + 20TIP3 OH2 6368 -2.825 -4.012 -3.467 + 20TIP3 H1 6369 -2.871 -4.061 -3.398 + 20TIP3 H2 6370 -2.771 -3.950 -3.415 + 21TIP3 OH2 6371 -3.958 -3.851 -3.295 + 21TIP3 H1 6372 -3.894 -3.793 -3.250 + 21TIP3 H2 6373 -3.902 -3.888 -3.366 + 22TIP3 OH2 6374 -3.828 -3.084 -3.005 + 22TIP3 H1 6375 -3.829 -2.990 -3.034 + 22TIP3 H2 6376 -3.916 -3.089 -2.963 + 23TIP3 OH2 6377 -4.183 -3.120 -3.917 + 23TIP3 H1 6378 -4.261 -3.100 -3.973 + 23TIP3 H2 6379 -4.196 -3.058 -3.842 + 24TIP3 OH2 6380 -2.843 -2.960 -3.213 + 24TIP3 H1 6381 -2.938 -2.970 -3.236 + 24TIP3 H2 6382 -2.821 -2.885 -3.271 + 25TIP3 OH2 6383 -2.808 -4.110 -3.066 + 25TIP3 H1 6384 -2.888 -4.077 -3.110 + 25TIP3 H2 6385 -2.742 -4.097 -3.136 + 26TIP3 OH2 6386 -3.497 4.382 -3.359 + 26TIP3 H1 6387 -3.500 4.286 -3.355 + 26TIP3 H2 6388 -3.587 4.411 -3.334 + 27TIP3 OH2 6389 -3.010 -2.683 -3.610 + 27TIP3 H1 6390 -3.068 -2.749 -3.642 + 27TIP3 H2 6391 -2.942 -2.674 -3.682 + 28TIP3 OH2 6392 -2.838 -3.072 -3.688 + 28TIP3 H1 6393 -2.922 -3.051 -3.699 + 28TIP3 H2 6394 -2.835 -3.152 -3.647 + 29TIP3 OH2 6395 -2.722 -3.105 -2.871 + 29TIP3 H1 6396 -2.732 -3.169 -2.943 + 29TIP3 H2 6397 -2.710 -3.021 -2.921 + 30TIP3 OH2 6398 -3.292 -3.418 -3.906 + 30TIP3 H1 6399 -3.359 -3.356 -3.941 + 30TIP3 H2 6400 -3.219 -3.409 -3.969 + 31TIP3 OH2 6401 -3.275 -3.594 -4.204 + 31TIP3 H1 6402 -3.207 -3.562 -4.143 + 31TIP3 H2 6403 -3.221 -3.655 -4.259 + 32TIP3 OH2 6404 -2.546 -3.488 -3.077 + 32TIP3 H1 6405 -2.618 -3.423 -3.068 + 32TIP3 H2 6406 -2.498 -3.454 -3.155 + 33TIP3 OH2 6407 -2.955 -3.462 -3.797 + 33TIP3 H1 6408 -3.019 -3.431 -3.730 + 33TIP3 H2 6409 -2.883 -3.497 -3.741 + 34TIP3 OH2 6410 -2.961 -3.562 -2.911 + 34TIP3 H1 6411 -2.954 -3.482 -2.856 + 34TIP3 H2 6412 -3.024 -3.530 -2.977 + 35TIP3 OH2 6413 -3.780 -3.335 -3.618 + 35TIP3 H1 6414 -3.815 -3.380 -3.697 + 35TIP3 H2 6415 -3.718 -3.402 -3.583 + 36TIP3 OH2 6416 -3.644 -2.997 -3.345 + 36TIP3 H1 6417 -3.658 -3.042 -3.428 + 36TIP3 H2 6418 -3.566 -3.045 -3.308 + 37TIP3 OH2 6419 -3.728 -3.453 -3.269 + 37TIP3 H1 6420 -3.668 -3.453 -3.346 + 37TIP3 H2 6421 -3.686 -3.389 -3.208 + 38TIP3 OH2 6422 -3.129 -2.922 -3.197 + 38TIP3 H1 6423 -3.123 -2.847 -3.134 + 38TIP3 H2 6424 -3.152 -3.001 -3.151 + 39TIP3 OH2 6425 -3.642 -3.025 -2.784 + 39TIP3 H1 6426 -3.693 -2.958 -2.734 + 39TIP3 H2 6427 -3.707 -3.050 -2.853 + 40TIP3 OH2 6428 -3.040 -3.466 -4.062 + 40TIP3 H1 6429 -2.998 -3.453 -3.974 + 40TIP3 H2 6430 -2.972 -3.425 -4.120 + 41TIP3 OH2 6431 -3.956 -3.390 -2.868 + 41TIP3 H1 6432 -3.947 -3.329 -2.792 + 41TIP3 H2 6433 -4.053 -3.393 -2.878 + 42TIP3 OH2 6434 -3.290 -2.776 -3.693 + 42TIP3 H1 6435 -3.285 -2.806 -3.602 + 42TIP3 H2 6436 -3.377 -2.734 -3.699 + 43TIP3 OH2 6437 -3.835 -2.810 -2.700 + 43TIP3 H1 6438 -3.844 -2.804 -2.797 + 43TIP3 H2 6439 -3.927 -2.826 -2.671 + 44TIP3 OH2 6440 -2.717 -4.336 -4.128 + 44TIP3 H1 6441 -2.763 -4.332 -4.043 + 44TIP3 H2 6442 -2.651 -4.266 -4.114 + 45TIP3 OH2 6443 -3.893 -3.464 -3.866 + 45TIP3 H1 6444 -3.919 -3.387 -3.919 + 45TIP3 H2 6445 -3.963 -3.527 -3.887 + 46TIP3 OH2 6446 -2.534 -2.901 -4.310 + 46TIP3 H1 6447 -2.508 -2.811 -4.287 + 46TIP3 H2 6448 -2.489 -2.953 -4.241 + 47TIP3 OH2 6449 -4.266 -3.181 -3.010 + 47TIP3 H1 6450 -4.288 -3.214 -3.099 + 47TIP3 H2 6451 -4.307 -3.249 -2.954 + 48TIP3 OH2 6452 -4.281 -2.902 -3.313 + 48TIP3 H1 6453 -4.196 -2.942 -3.293 + 48TIP3 H2 6454 -4.301 -2.852 -3.233 + 49TIP3 OH2 6455 -2.443 -2.842 -2.720 + 49TIP3 H1 6456 -2.454 -2.938 -2.737 + 49TIP3 H2 6457 -2.533 -2.818 -2.691 + 50TIP3 OH2 6458 -3.378 -2.919 -2.841 + 50TIP3 H1 6459 -3.369 -2.837 -2.786 + 50TIP3 H2 6460 -3.468 -2.949 -2.816 + 51TIP3 OH2 6461 -3.973 -2.628 -3.679 + 51TIP3 H1 6462 -3.954 -2.667 -3.591 + 51TIP3 H2 6463 -4.053 -2.678 -3.702 + 52TIP3 OH2 6464 -2.963 -2.857 -3.893 + 52TIP3 H1 6465 -2.950 -2.933 -3.951 + 52TIP3 H2 6466 -2.890 -2.871 -3.832 + 53TIP3 OH2 6467 -3.216 -2.477 -3.767 + 53TIP3 H1 6468 -3.255 -2.547 -3.812 + 53TIP3 H2 6469 -3.127 -2.517 -3.743 + 54TIP3 OH2 6470 -2.763 -3.709 -2.680 + 54TIP3 H1 6471 -2.814 -3.669 -2.752 + 54TIP3 H2 6472 -2.756 -3.801 -2.709 + 55TIP3 OH2 6473 -4.070 -3.041 -2.864 + 55TIP3 H1 6474 -4.042 -3.097 -2.789 + 55TIP3 H2 6475 -4.147 -3.091 -2.902 + 56TIP3 OH2 6476 -3.752 -4.222 -3.273 + 56TIP3 H1 6477 -3.838 -4.230 -3.317 + 56TIP3 H2 6478 -3.764 -4.135 -3.230 + 57TIP3 OH2 6479 -3.291 -4.261 -2.917 + 57TIP3 H1 6480 -3.270 -4.310 -2.836 + 57TIP3 H2 6481 -3.386 -4.278 -2.925 + 58TIP3 OH2 6482 -2.995 -3.863 -2.876 + 58TIP3 H1 6483 -3.051 -3.875 -2.797 + 58TIP3 H2 6484 -2.999 -3.767 -2.892 + 59TIP3 OH2 6485 -2.829 -3.383 -4.248 + 59TIP3 H1 6486 -2.846 -3.411 -4.338 + 59TIP3 H2 6487 -2.779 -3.301 -4.262 + 60TIP3 OH2 6488 -3.329 -3.997 -4.213 + 60TIP3 H1 6489 -3.384 -3.996 -4.133 + 60TIP3 H2 6490 -3.378 -4.062 -4.266 + 61TIP3 OH2 6491 -3.762 -3.715 -3.148 + 61TIP3 H1 6492 -3.820 -3.703 -3.072 + 61TIP3 H2 6493 -3.755 -3.624 -3.184 + 62TIP3 OH2 6494 -3.769 -3.709 -3.659 + 62TIP3 H1 6495 -3.865 -3.716 -3.677 + 62TIP3 H2 6496 -3.733 -3.727 -3.748 + 63TIP3 OH2 6497 -3.207 -3.657 -3.787 + 63TIP3 H1 6498 -3.245 -3.573 -3.819 + 63TIP3 H2 6499 -3.135 -3.670 -3.850 + 64TIP3 OH2 6500 -3.287 -3.632 -2.650 + 64TIP3 H1 6501 -3.338 -3.706 -2.611 + 64TIP3 H2 6502 -3.200 -3.642 -2.606 + 65TIP3 OH2 6503 -3.120 -3.712 -3.505 + 65TIP3 H1 6504 -3.149 -3.655 -3.579 + 65TIP3 H2 6505 -3.100 -3.793 -3.555 + 66TIP3 OH2 6506 -4.026 -3.697 -2.965 + 66TIP3 H1 6507 -3.995 -3.662 -2.881 + 66TIP3 H2 6508 -4.052 -3.788 -2.941 + 67TIP3 OH2 6509 -3.653 -3.961 -4.315 + 67TIP3 H1 6510 -3.685 -3.987 -4.227 + 67TIP3 H2 6511 -3.727 -3.908 -4.348 + 68TIP3 OH2 6512 -4.321 -3.942 -3.601 + 68TIP3 H1 6513 -4.303 -3.970 -3.510 + 68TIP3 H2 6514 -4.287 -4.015 -3.653 + 69TIP3 OH2 6515 -4.206 -3.894 -4.021 + 69TIP3 H1 6516 -4.147 -3.868 -4.093 + 69TIP3 H2 6517 -4.289 -3.851 -4.045 + 70TIP3 OH2 6518 -3.215 -3.544 -3.060 + 70TIP3 H1 6519 -3.168 -3.616 -3.109 + 70TIP3 H2 6520 -3.243 -3.589 -2.980 + 71TIP3 OH2 6521 -3.490 -3.941 -3.560 + 71TIP3 H1 6522 -3.583 -3.961 -3.539 + 71TIP3 H2 6523 -3.445 -3.973 -3.480 + 72TIP3 OH2 6524 -4.040 -3.822 -3.695 + 72TIP3 H1 6525 -4.115 -3.808 -3.755 + 72TIP3 H2 6526 -4.003 -3.906 -3.730 + 73TIP3 OH2 6527 -3.674 -3.786 -3.921 + 73TIP3 H1 6528 -3.577 -3.784 -3.917 + 73TIP3 H2 6529 -3.695 -3.727 -3.996 + 74TIP3 OH2 6530 -3.056 -4.032 -3.256 + 74TIP3 H1 6531 -3.119 -4.035 -3.181 + 74TIP3 H2 6532 -3.114 -4.063 -3.327 + 75TIP3 OH2 6533 -3.814 -3.672 -4.160 + 75TIP3 H1 6534 -3.875 -3.722 -4.216 + 75TIP3 H2 6535 -3.738 -3.657 -4.219 + 76TIP3 OH2 6536 -2.751 -2.457 -2.590 + 76TIP3 H1 6537 -2.725 -2.411 -2.672 + 76TIP3 H2 6538 -2.685 -2.424 -2.528 + 77TIP3 OH2 6539 -3.953 -3.197 -2.647 + 77TIP3 H1 6540 -3.890 -3.192 -2.572 + 77TIP3 H2 6541 -4.037 -3.184 -2.598 + 78TIP3 OH2 6542 -3.388 -3.693 -3.375 + 78TIP3 H1 6543 -3.317 -3.738 -3.422 + 78TIP3 H2 6544 -3.405 -3.756 -3.301 + 79TIP3 OH2 6545 -3.877 -4.060 -3.754 + 79TIP3 H1 6546 -3.921 -4.146 -3.742 + 79TIP3 H2 6547 -3.791 -4.085 -3.790 + 80TIP3 OH2 6548 -3.493 -3.849 -3.149 + 80TIP3 H1 6549 -3.568 -3.788 -3.149 + 80TIP3 H2 6550 -3.442 -3.823 -3.069 + 81TIP3 OH2 6551 -3.477 -3.208 -3.961 + 81TIP3 H1 6552 -3.553 -3.260 -3.994 + 81TIP3 H2 6553 -3.495 -3.205 -3.864 + 82TIP3 OH2 6554 -2.754 -3.294 -3.087 + 82TIP3 H1 6555 -2.706 -3.239 -3.152 + 82TIP3 H2 6556 -2.841 -3.305 -3.130 + 83TIP3 OH2 6557 -3.061 -3.931 -4.189 + 83TIP3 H1 6558 -3.159 -3.936 -4.186 + 83TIP3 H2 6559 -3.039 -3.859 -4.127 + 84TIP3 OH2 6560 -3.316 -3.210 -2.829 + 84TIP3 H1 6561 -3.341 -3.240 -2.741 + 84TIP3 H2 6562 -3.344 -3.116 -2.828 + 85TIP3 OH2 6563 -3.000 -3.750 -3.990 + 85TIP3 H1 6564 -2.915 -3.765 -3.943 + 85TIP3 H2 6565 -2.986 -3.662 -4.028 + 86TIP3 OH2 6566 -3.978 -3.280 -3.391 + 86TIP3 H1 6567 -3.908 -3.286 -3.459 + 86TIP3 H2 6568 -3.962 -3.360 -3.338 + 87TIP3 OH2 6569 -3.234 -3.072 -4.064 + 87TIP3 H1 6570 -3.266 -2.987 -4.030 + 87TIP3 H2 6571 -3.309 -3.130 -4.041 + 88TIP3 OH2 6572 -4.239 -3.426 -2.823 + 88TIP3 H1 6573 -4.231 -3.492 -2.752 + 88TIP3 H2 6574 -4.286 -3.476 -2.893 + 89TIP3 OH2 6575 -3.541 -3.494 -2.653 + 89TIP3 H1 6576 -3.574 -3.518 -2.741 + 89TIP3 H2 6577 -3.447 -3.520 -2.661 + 90TIP3 OH2 6578 -3.088 -2.950 -2.881 + 90TIP3 H1 6579 -3.185 -2.940 -2.886 + 90TIP3 H2 6580 -3.070 -2.924 -2.790 + 91TIP3 OH2 6581 -2.530 -3.736 -4.001 + 91TIP3 H1 6582 -2.594 -3.756 -4.071 + 91TIP3 H2 6583 -2.518 -3.641 -4.018 + 92TIP3 OH2 6584 -2.489 -3.141 -2.724 + 92TIP3 H1 6585 -2.583 -3.118 -2.743 + 92TIP3 H2 6586 -2.457 -3.158 -2.814 + 93TIP3 OH2 6587 -2.725 -2.870 -4.054 + 93TIP3 H1 6588 -2.810 -2.845 -4.091 + 93TIP3 H2 6589 -2.663 -2.813 -4.100 + 94TIP3 OH2 6590 -2.993 -3.359 -3.249 + 94TIP3 H1 6591 -3.086 -3.372 -3.275 + 94TIP3 H2 6592 -2.950 -3.432 -3.299 + 95TIP3 OH2 6593 -3.726 -2.942 -3.663 + 95TIP3 H1 6594 -3.688 -2.854 -3.656 + 95TIP3 H2 6595 -3.821 -2.922 -3.672 + 96TIP3 OH2 6596 -4.149 -3.463 -4.168 + 96TIP3 H1 6597 -4.078 -3.400 -4.143 + 96TIP3 H2 6598 -4.222 -3.401 -4.183 + 97TIP3 OH2 6599 -3.544 -3.170 -3.690 + 97TIP3 H1 6600 -3.581 -3.082 -3.676 + 97TIP3 H2 6601 -3.613 -3.226 -3.648 + 98TIP3 OH2 6602 -3.528 -2.754 -3.056 + 98TIP3 H1 6603 -3.480 -2.673 -3.078 + 98TIP3 H2 6604 -3.466 -2.798 -2.995 + 99TIP3 OH2 6605 -3.671 -2.617 -3.737 + 99TIP3 H1 6606 -3.765 -2.636 -3.724 + 99TIP3 H2 6607 -3.652 -2.562 -3.660 + 100TIP3 OH2 6608 -3.187 -3.174 -3.099 + 100TIP3 H1 6609 -3.213 -3.200 -3.009 + 100TIP3 H2 6610 -3.112 -3.233 -3.116 + 101TIP3 OH2 6611 -3.007 -3.064 -4.235 + 101TIP3 H1 6612 -2.998 -3.160 -4.247 + 101TIP3 H2 6613 -3.055 -3.060 -4.151 + 102TIP3 OH2 6614 -2.892 -2.715 -2.858 + 102TIP3 H1 6615 -2.967 -2.761 -2.901 + 102TIP3 H2 6616 -2.882 -2.636 -2.914 + 103TIP3 OH2 6617 -2.485 -2.602 -4.152 + 103TIP3 H1 6618 -2.410 -2.539 -4.148 + 103TIP3 H2 6619 -2.561 -2.540 -4.140 + 104TIP3 OH2 6620 -4.106 -3.957 -2.889 + 104TIP3 H1 6621 -4.196 -3.924 -2.906 + 104TIP3 H2 6622 -4.124 -4.045 -2.849 + 105TIP3 OH2 6623 -2.881 -3.184 -3.972 + 105TIP3 H1 6624 -2.887 -3.253 -3.905 + 105TIP3 H2 6625 -2.785 -3.166 -3.972 + 106TIP3 OH2 6626 -4.128 -2.800 -3.046 + 106TIP3 H1 6627 -4.108 -2.894 -3.033 + 106TIP3 H2 6628 -4.097 -2.764 -2.962 + 107TIP3 OH2 6629 -3.518 -2.935 -4.319 + 107TIP3 H1 6630 -3.479 -3.017 -4.354 + 107TIP3 H2 6631 -3.578 -2.971 -4.251 + 108TIP3 OH2 6632 -3.665 -2.984 -4.076 + 108TIP3 H1 6633 -3.616 -3.042 -4.015 + 108TIP3 H2 6634 -3.643 -2.895 -4.043 + 109TIP3 OH2 6635 -3.985 -3.247 -4.041 + 109TIP3 H1 6636 -4.058 -3.208 -3.988 + 109TIP3 H2 6637 -3.939 -3.166 -4.065 + 110TIP3 OH2 6638 -3.216 -4.007 -3.026 + 110TIP3 H1 6639 -3.152 -3.980 -2.959 + 110TIP3 H2 6640 -3.250 -4.092 -2.992 + 111TIP3 OH2 6641 -3.137 -4.049 -3.922 + 111TIP3 H1 6642 -3.118 -3.990 -3.995 + 111TIP3 H2 6643 -3.100 -4.001 -3.846 + 112TIP3 OH2 6644 -3.369 -2.821 -4.015 + 112TIP3 H1 6645 -3.455 -2.776 -4.010 + 112TIP3 H2 6646 -3.322 -2.768 -4.081 + 113TIP3 OH2 6647 -3.406 -3.851 -3.813 + 113TIP3 H1 6648 -3.330 -3.790 -3.801 + 113TIP3 H2 6649 -3.433 -3.867 -3.720 + 114TIP3 OH2 6650 -3.370 -3.762 -2.899 + 114TIP3 H1 6651 -3.361 -3.710 -2.817 + 114TIP3 H2 6652 -3.312 -3.837 -2.883 + 115TIP3 OH2 6653 -3.328 -4.171 -3.714 + 115TIP3 H1 6654 -3.361 -4.097 -3.661 + 115TIP3 H2 6655 -3.274 -4.126 -3.782 + 116TIP3 OH2 6656 -3.638 -2.705 -4.020 + 116TIP3 H1 6657 -3.653 -2.623 -4.069 + 116TIP3 H2 6658 -3.667 -2.680 -3.930 + 117TIP3 OH2 6659 -3.775 -4.044 -4.072 + 117TIP3 H1 6660 -3.777 -3.965 -4.015 + 117TIP3 H2 6661 -3.690 -4.083 -4.043 + 118TIP3 OH2 6662 -2.732 -3.962 -2.818 + 118TIP3 H1 6663 -2.828 -3.953 -2.828 + 118TIP3 H2 6664 -2.710 -3.989 -2.908 + 119TIP3 OH2 6665 -2.890 -3.574 -3.409 + 119TIP3 H1 6666 -2.971 -3.620 -3.435 + 119TIP3 H2 6667 -2.840 -3.644 -3.362 + 120TIP3 OH2 6668 -3.931 -2.950 -4.155 + 120TIP3 H1 6669 -3.845 -2.934 -4.113 + 120TIP3 H2 6670 -3.903 -3.000 -4.234 + 121TIP3 OH2 6671 -4.098 -3.730 -4.268 + 121TIP3 H1 6672 -4.103 -3.640 -4.229 + 121TIP3 H2 6673 -4.191 -3.750 -4.288 + 122TIP3 OH2 6674 -2.791 -2.682 -3.269 + 122TIP3 H1 6675 -2.798 -2.601 -3.322 + 122TIP3 H2 6676 -2.698 -2.679 -3.242 + 123TIP3 OH2 6677 -4.080 -4.236 -3.352 + 123TIP3 H1 6678 -4.062 -4.250 -3.447 + 123TIP3 H2 6679 -4.098 -4.326 -3.324 + 124TIP3 OH2 6680 -4.133 -2.875 -3.744 + 124TIP3 H1 6681 -4.227 -2.850 -3.736 + 124TIP3 H2 6682 -4.109 -2.841 -3.831 + 125TIP3 OH2 6683 -4.214 -2.605 -2.623 + 125TIP3 H1 6684 -4.151 -2.604 -2.549 + 125TIP3 H2 6685 -4.216 -2.701 -2.638 + 126TIP3 OH2 6686 -3.728 -2.692 -2.451 + 126TIP3 H1 6687 -3.658 -2.755 -2.429 + 126TIP3 H2 6688 -3.750 -2.719 -2.541 + 127TIP3 OH2 6689 -3.307 -2.754 -4.318 + 127TIP3 H1 6690 -3.388 -2.809 -4.322 + 127TIP3 H2 6691 -3.242 -2.820 -4.348 + 128TIP3 OH2 6692 -3.080 -2.864 -2.592 + 128TIP3 H1 6693 -3.117 -2.946 -2.554 + 128TIP3 H2 6694 -3.010 -2.842 -2.527 + 129TIP3 OH2 6695 -2.791 -2.246 3.901 + 129TIP3 H1 6696 -2.858 -2.280 3.961 + 129TIP3 H2 6697 -2.712 -2.250 3.957 + 130TIP3 OH2 6698 -4.200 -3.201 -2.560 + 130TIP3 H1 6699 -4.190 -3.288 -2.601 + 130TIP3 H2 6700 -4.286 -3.172 -2.593 + 131TIP3 OH2 6701 -3.772 -3.177 -4.311 + 131TIP3 H1 6702 -3.763 -3.245 -4.243 + 131TIP3 H2 6703 -3.702 -3.200 -4.373 + 132TIP3 OH2 6704 -3.540 -3.216 -2.582 + 132TIP3 H1 6705 -3.569 -3.183 -2.669 + 132TIP3 H2 6706 -3.531 -3.312 -2.597 + 133TIP3 OH2 6707 -3.259 -3.076 -4.351 + 133TIP3 H1 6708 -3.229 -3.058 -4.260 + 133TIP3 H2 6709 -3.192 -3.140 -4.380 + 134TIP3 OH2 6710 -3.002 -3.254 -2.845 + 134TIP3 H1 6711 -2.923 -3.201 -2.863 + 134TIP3 H2 6712 -3.070 -3.185 -2.845 + 135TIP3 OH2 6713 -4.135 -3.533 -2.583 + 135TIP3 H1 6714 -4.053 -3.584 -2.597 + 135TIP3 H2 6715 -4.121 -3.498 -2.494 + 136TIP3 OH2 6716 -3.674 -3.383 -4.090 + 136TIP3 H1 6717 -3.735 -3.429 -4.030 + 136TIP3 H2 6718 -3.639 -3.457 -4.143 + 137TIP3 OH2 6719 -3.751 -3.609 -2.857 + 137TIP3 H1 6720 -3.804 -3.529 -2.838 + 137TIP3 H2 6721 -3.684 -3.573 -2.917 + 138TIP3 OH2 6722 -3.554 -3.572 -4.277 + 138TIP3 H1 6723 -3.547 -3.601 -4.369 + 138TIP3 H2 6724 -3.459 -3.576 -4.251 + 139TIP3 OH2 6725 -3.220 -3.338 -2.502 + 139TIP3 H1 6726 -3.129 -3.355 -2.530 + 139TIP3 H2 6727 -3.243 -3.421 -2.458 + 140TIP3 OH2 6728 -3.694 -3.881 -2.745 + 140TIP3 H1 6729 -3.682 -3.944 -2.818 + 140TIP3 H2 6730 -3.711 -3.799 -2.793 + 141TIP3 OH2 6731 -3.651 -4.038 -3.003 + 141TIP3 H1 6732 -3.599 -3.982 -3.064 + 141TIP3 H2 6733 -3.743 -4.026 -3.036 + 142TIP3 OH2 6734 -3.503 -3.489 -2.957 + 142TIP3 H1 6735 -3.418 -3.497 -3.003 + 142TIP3 H2 6736 -3.532 -3.400 -2.987 + 143TIP3 OH2 6737 -3.045 -3.694 -2.480 + 143TIP3 H1 6738 -3.024 -3.786 -2.462 + 143TIP3 H2 6739 -2.957 -3.654 -2.482 + 144TIP3 OH2 6740 -2.947 -3.415 -2.631 + 144TIP3 H1 6741 -2.981 -3.353 -2.698 + 144TIP3 H2 6742 -2.857 -3.430 -2.666 + 145TIP3 OH2 6743 -3.882 -3.691 -2.566 + 145TIP3 H1 6744 -3.928 -3.777 -2.565 + 145TIP3 H2 6745 -3.797 -3.715 -2.607 + 146TIP3 OH2 6746 -3.605 -4.277 -2.879 + 146TIP3 H1 6747 -3.592 -4.187 -2.915 + 146TIP3 H2 6748 -3.697 -4.291 -2.906 + 147TIP3 OH2 6749 -3.457 -3.844 -2.586 + 147TIP3 H1 6750 -3.487 -3.871 -2.497 + 147TIP3 H2 6751 -3.538 -3.864 -2.636 + 148TIP3 OH2 6752 -3.198 -3.945 -2.687 + 148TIP3 H1 6753 -3.286 -3.931 -2.649 + 148TIP3 H2 6754 -3.160 -4.010 -2.625 + 149TIP3 OH2 6755 -3.029 -4.136 -2.520 + 149TIP3 H1 6756 -3.038 -4.224 -2.480 + 149TIP3 H2 6757 -3.039 -4.077 -2.443 + 150TIP3 OH2 6758 -4.004 -3.951 -2.577 + 150TIP3 H1 6759 -4.023 -4.018 -2.645 + 150TIP3 H2 6760 -4.039 -3.993 -2.497 + 151TIP3 OH2 6761 -3.495 -4.147 -2.474 + 151TIP3 H1 6762 -3.517 -4.229 -2.522 + 151TIP3 H2 6763 -3.580 -4.100 -2.471 + 152TIP3 OH2 6764 -3.572 -2.404 -4.156 + 152TIP3 H1 6765 -3.493 -2.456 -4.176 + 152TIP3 H2 6766 -3.615 -2.392 -4.242 + 153TIP3 OH2 6767 -4.189 -3.010 -4.239 + 153TIP3 H1 6768 -4.105 -2.996 -4.191 + 153TIP3 H2 6769 -4.177 -3.099 -4.275 + 154TIP3 OH2 6770 -4.271 -2.690 -3.524 + 154TIP3 H1 6771 -4.276 -2.780 -3.486 + 154TIP3 H2 6772 -4.244 -2.640 -3.445 + 155TIP3 OH2 6773 -2.516 -2.567 -3.219 + 155TIP3 H1 6774 -2.499 -2.575 -3.124 + 155TIP3 H2 6775 -2.428 -2.544 -3.252 + 156TIP3 OH2 6776 -2.526 -2.628 -2.933 + 156TIP3 H1 6777 -2.578 -2.704 -2.966 + 156TIP3 H2 6778 -2.471 -2.673 -2.867 + 157TIP3 OH2 6779 -2.726 -3.085 -2.503 + 157TIP3 H1 6780 -2.814 -3.077 -2.462 + 157TIP3 H2 6781 -2.681 -3.005 -2.472 + 158TIP3 OH2 6782 -2.578 -3.217 -3.939 + 158TIP3 H1 6783 -2.495 -3.169 -3.922 + 158TIP3 H2 6784 -2.586 -3.268 -3.856 + 159TIP3 OH2 6785 -2.543 -3.399 -3.728 + 159TIP3 H1 6786 -2.606 -3.459 -3.684 + 159TIP3 H2 6787 -2.471 -3.388 -3.662 + 160TIP3 OH2 6788 -2.571 -3.150 -3.239 + 160TIP3 H1 6789 -2.503 -3.197 -3.289 + 160TIP3 H2 6790 -2.553 -3.057 -3.263 + 161TIP3 OH2 6791 -2.693 -2.853 -3.008 + 161TIP3 H1 6792 -2.767 -2.816 -2.956 + 161TIP3 H2 6793 -2.741 -2.892 -3.084 + 162TIP3 OH2 6794 -2.516 -3.435 -4.107 + 162TIP3 H1 6795 -2.569 -3.397 -4.178 + 162TIP3 H2 6796 -2.530 -3.366 -4.039 + 163TIP3 OH2 6797 -2.695 -3.696 -4.221 + 163TIP3 H1 6798 -2.656 -3.621 -4.270 + 163TIP3 H2 6799 -2.647 -3.770 -4.259 + 164TIP3 OH2 6800 -2.746 -3.585 -3.648 + 164TIP3 H1 6801 -2.754 -3.679 -3.668 + 164TIP3 H2 6802 -2.783 -3.579 -3.558 + 165TIP3 OH2 6803 -4.257 -3.336 -3.254 + 165TIP3 H1 6804 -4.222 -3.313 -3.341 + 165TIP3 H2 6805 -4.177 -3.377 -3.213 + 166TIP3 OH2 6806 -2.686 -3.393 -2.736 + 166TIP3 H1 6807 -2.613 -3.455 -2.718 + 166TIP3 H2 6808 -2.640 -3.310 -2.754 + 167TIP3 OH2 6809 -2.531 -3.583 -2.615 + 167TIP3 H1 6810 -2.610 -3.637 -2.637 + 167TIP3 H2 6811 -2.461 -3.651 -2.616 + 168TIP3 OH2 6812 -2.767 -4.028 -4.341 + 168TIP3 H1 6813 -2.708 -4.042 -4.266 + 168TIP3 H2 6814 -2.855 -4.045 -4.306 + 169TIP3 OH2 6815 -2.769 -3.826 -3.835 + 169TIP3 H1 6816 -2.749 -3.922 -3.827 + 169TIP3 H2 6817 -2.685 -3.793 -3.872 + 170TIP3 OH2 6818 -2.737 -3.772 -3.292 + 170TIP3 H1 6819 -2.640 -3.767 -3.293 + 170TIP3 H2 6820 -2.752 -3.776 -3.196 + 171TIP3 OH2 6821 -2.723 -3.706 -3.007 + 171TIP3 H1 6822 -2.807 -3.664 -2.980 + 171TIP3 H2 6823 -2.668 -3.629 -3.028 + 172TIP3 OH2 6824 -4.282 -3.838 -2.627 + 172TIP3 H1 6825 -4.199 -3.880 -2.654 + 172TIP3 H2 6826 -4.346 -3.911 -2.626 + 173TIP3 OH2 6827 -2.508 -4.278 -2.429 + 173TIP3 H1 6828 -2.453 -4.354 -2.450 + 173TIP3 H2 6829 -2.503 -4.218 -2.507 + 174TIP3 OH2 6830 -2.734 -4.097 -3.822 + 174TIP3 H1 6831 -2.707 -4.147 -3.744 + 174TIP3 H2 6832 -2.795 -4.160 -3.865 + 175TIP3 OH2 6833 -4.194 -3.988 -3.337 + 175TIP3 H1 6834 -4.162 -4.080 -3.330 + 175TIP3 H2 6835 -4.114 -3.937 -3.314 + 176TIP3 OH2 6836 -4.334 -3.727 -3.245 + 176TIP3 H1 6837 -4.294 -3.777 -3.318 + 176TIP3 H2 6838 -4.316 -3.636 -3.272 + 177TIP3 OH2 6839 -2.527 -4.111 -2.645 + 177TIP3 H1 6840 -2.612 -4.065 -2.636 + 177TIP3 H2 6841 -2.537 -4.147 -2.735 + 178TIP3 OH2 6842 -2.515 -4.072 -4.175 + 178TIP3 H1 6843 -2.488 -4.146 -4.231 + 178TIP3 H2 6844 -2.434 -4.019 -4.171 + 179TIP3 OH2 6845 -4.315 -4.105 -3.887 + 179TIP3 H1 6846 -4.398 -4.074 -3.926 + 179TIP3 H2 6847 -4.253 -4.038 -3.924 + 180TIP3 OH2 6848 -2.772 -2.560 -3.678 + 180TIP3 H1 6849 -2.696 -2.565 -3.612 + 180TIP3 H2 6850 -2.843 -2.523 -3.618 + 181TIP3 OH2 6851 -4.292 -4.164 -3.053 + 181TIP3 H1 6852 -4.351 -4.224 -3.002 + 181TIP3 H2 6853 -4.329 -4.166 -3.142 + 182TIP3 OH2 6854 -4.117 -2.863 -2.589 + 182TIP3 H1 6855 -4.171 -2.924 -2.640 + 182TIP3 H2 6856 -4.132 -2.896 -2.498 + 183TIP3 OH2 6857 -3.803 -2.798 -2.998 + 183TIP3 H1 6858 -3.834 -2.714 -3.035 + 183TIP3 H2 6859 -3.707 -2.789 -3.016 + 184TIP3 OH2 6860 -3.350 -2.670 -2.700 + 184TIP3 H1 6861 -3.339 -2.685 -2.604 + 184TIP3 H2 6862 -3.269 -2.621 -2.723 + 185TIP3 OH2 6863 -3.118 -2.523 -2.776 + 185TIP3 H1 6864 -3.050 -2.593 -2.788 + 185TIP3 H2 6865 -3.091 -2.486 -2.690 + 186TIP3 OH2 6866 -2.665 -4.275 -2.854 + 186TIP3 H1 6867 -2.716 -4.215 -2.911 + 186TIP3 H2 6868 -2.641 -4.343 -2.919 + 187TIP3 OH2 6869 -4.070 -2.492 -2.975 + 187TIP3 H1 6870 -4.139 -2.442 -3.022 + 187TIP3 H2 6871 -4.100 -2.483 -2.884 + 188TIP3 OH2 6872 -3.820 -2.526 -3.111 + 188TIP3 H1 6873 -3.905 -2.506 -3.068 + 188TIP3 H2 6874 -3.816 -2.459 -3.181 + 189TIP3 OH2 6875 -3.353 -2.400 -3.183 + 189TIP3 H1 6876 -3.395 -2.350 -3.166 + 189TIP3 H2 6877 -3.303 -2.439 -3.109 + 190TIP3 OH2 6878 -3.109 -2.650 -3.052 + 190TIP3 H1 6879 -3.181 -2.629 -3.114 + 190TIP3 H2 6880 -3.047 -2.578 -3.066 + 191TIP3 OH2 6881 -2.859 -2.480 -3.046 + 191TIP3 H1 6882 -2.858 -2.385 -3.068 + 191TIP3 H2 6883 -2.826 -2.519 -3.129 + 192TIP3 OH2 6884 -4.125 -2.616 -3.276 + 192TIP3 H1 6885 -4.135 -2.661 -3.190 + 192TIP3 H2 6886 -4.049 -2.664 -3.313 + 193TIP3 OH2 6887 -3.907 -2.746 -3.431 + 193TIP3 H1 6888 -3.926 -2.836 -3.398 + 193TIP3 H2 6889 -3.819 -2.728 -3.390 + 194TIP3 OH2 6890 -3.643 -2.718 -3.340 + 194TIP3 H1 6891 -3.616 -2.810 -3.352 + 194TIP3 H2 6892 -3.623 -2.702 -3.247 + 195TIP3 OH2 6893 -3.301 -4.112 -3.412 + 195TIP3 H1 6894 -3.362 -4.183 -3.383 + 195TIP3 H2 6895 -3.239 -4.162 -3.468 + 196TIP3 OH2 6896 -2.771 -4.329 -3.365 + 196TIP3 H1 6897 -2.712 -4.290 -3.430 + 196TIP3 H2 6898 -2.859 -4.305 -3.398 + 197TIP3 OH2 6899 -2.578 -4.223 -3.584 + 197TIP3 H1 6900 -2.522 -4.247 -3.658 + 197TIP3 H2 6901 -2.557 -4.129 -3.570 + 198TIP3 OH2 6902 -4.076 -4.279 -3.668 + 198TIP3 H1 6903 -4.158 -4.313 -3.705 + 198TIP3 H2 6904 -4.025 -4.359 -3.651 + 199TIP3 OH2 6905 -4.198 -4.290 -4.075 + 199TIP3 H1 6906 -4.164 -4.223 -4.138 + 199TIP3 H2 6907 -4.251 -4.234 -4.015 + 200TIP3 OH2 6908 -3.613 -4.222 -3.650 + 200TIP3 H1 6909 -3.520 -4.233 -3.671 + 200TIP3 H2 6910 -3.633 -4.296 -3.592 + 201TIP3 OH2 6911 -3.061 -4.264 -3.516 + 201TIP3 H1 6912 -3.026 -4.262 -3.606 + 201TIP3 H2 6913 -3.072 -4.359 -3.499 + 202TIP3 OH2 6914 -2.953 -4.271 -3.915 + 202TIP3 H1 6915 -3.027 -4.215 -3.944 + 202TIP3 H2 6916 -2.990 -4.360 -3.920 + 203TIP3 OH2 6917 -4.179 -2.688 -3.987 + 203TIP3 H1 6918 -4.260 -2.707 -4.034 + 203TIP3 H2 6919 -4.186 -2.593 -3.971 + 204TIP3 OH2 6920 -4.012 -4.111 -4.224 + 204TIP3 H1 6921 -3.957 -4.160 -4.287 + 204TIP3 H2 6922 -3.944 -4.063 -4.174 + 205TIP3 OH2 6923 -3.494 -4.057 -3.985 + 205TIP3 H1 6924 -3.482 -4.142 -3.938 + 205TIP3 H2 6925 -3.470 -3.991 -3.917 + 206TIP3 OH2 6926 -3.298 -2.530 -4.133 + 206TIP3 H1 6927 -3.205 -2.507 -4.147 + 206TIP3 H2 6928 -3.311 -2.596 -4.203 + 207TIP3 OH2 6929 -2.617 -2.611 -3.899 + 207TIP3 H1 6930 -2.654 -2.692 -3.937 + 207TIP3 H2 6931 -2.651 -2.541 -3.960 + 208TIP3 OH2 6932 -4.111 -4.176 -2.733 + 208TIP3 H1 6933 -4.159 -4.245 -2.683 + 208TIP3 H2 6934 -4.027 -4.224 -2.747 + 209TIP3 OH2 6935 -3.809 -4.278 -2.473 + 209TIP3 H1 6936 -3.722 -4.303 -2.512 + 209TIP3 H2 6937 -3.827 -4.355 -2.418 + 210TIP3 OH2 6938 -3.961 -2.583 -4.238 + 210TIP3 H1 6939 -4.021 -2.564 -4.165 + 210TIP3 H2 6940 -3.928 -2.671 -4.218 + 211TIP3 OH2 6941 -2.692 -2.734 -2.643 + 211TIP3 H1 6942 -2.768 -2.753 -2.701 + 211TIP3 H2 6943 -2.711 -2.641 -2.620 + 212TIP3 OH2 6944 -1.273 -3.367 -3.629 + 212TIP3 H1 6945 -1.276 -3.270 -3.616 + 212TIP3 H2 6946 -1.352 -3.381 -3.684 + 213TIP3 OH2 6947 -1.388 -3.423 -3.320 + 213TIP3 H1 6948 -1.391 -3.478 -3.241 + 213TIP3 H2 6949 -1.417 -3.485 -3.388 + 214TIP3 OH2 6950 -2.141 -3.464 -3.153 + 214TIP3 H1 6951 -2.144 -3.539 -3.091 + 214TIP3 H2 6952 -2.072 -3.410 -3.114 + 215TIP3 OH2 6953 -1.019 -3.150 -3.488 + 215TIP3 H1 6954 -1.059 -3.220 -3.435 + 215TIP3 H2 6955 -0.995 -3.086 -3.420 + 216TIP3 OH2 6956 -2.076 -2.999 -3.304 + 216TIP3 H1 6957 -2.100 -3.091 -3.329 + 216TIP3 H2 6958 -1.983 -3.012 -3.280 + 217TIP3 OH2 6959 -2.376 -3.662 -3.763 + 217TIP3 H1 6960 -2.414 -3.574 -3.752 + 217TIP3 H2 6961 -2.448 -3.709 -3.807 + 218TIP3 OH2 6962 -2.297 -3.415 -3.580 + 218TIP3 H1 6963 -2.281 -3.497 -3.530 + 218TIP3 H2 6964 -2.213 -3.403 -3.625 + 219TIP3 OH2 6965 -1.314 -2.612 -3.431 + 219TIP3 H1 6966 -1.257 -2.684 -3.463 + 219TIP3 H2 6967 -1.343 -2.645 -3.346 + 220TIP3 OH2 6968 -1.541 -3.171 -3.264 + 220TIP3 H1 6969 -1.508 -3.243 -3.321 + 220TIP3 H2 6970 -1.460 -3.156 -3.211 + 221TIP3 OH2 6971 -0.687 -4.013 -3.209 + 221TIP3 H1 6972 -0.651 -3.977 -3.126 + 221TIP3 H2 6973 -0.617 -3.988 -3.271 + 222TIP3 OH2 6974 -1.211 -3.740 -3.212 + 222TIP3 H1 6975 -1.193 -3.835 -3.210 + 222TIP3 H2 6976 -1.221 -3.725 -3.307 + 223TIP3 OH2 6977 -1.917 -3.941 -3.502 + 223TIP3 H1 6978 -1.899 -3.856 -3.548 + 223TIP3 H2 6979 -1.949 -3.995 -3.577 + 224TIP3 OH2 6980 -1.128 -3.922 -3.671 + 224TIP3 H1 6981 -1.068 -3.967 -3.607 + 224TIP3 H2 6982 -1.063 -3.878 -3.728 + 225TIP3 OH2 6983 -2.244 -3.662 -3.455 + 225TIP3 H1 6984 -2.184 -3.711 -3.396 + 225TIP3 H2 6985 -2.236 -3.713 -3.537 + 226TIP3 OH2 6986 -1.706 -3.525 -3.509 + 226TIP3 H1 6987 -1.636 -3.581 -3.469 + 226TIP3 H2 6988 -1.757 -3.592 -3.558 + 227TIP3 OH2 6989 -0.591 -3.845 -2.942 + 227TIP3 H1 6990 -0.670 -3.798 -2.974 + 227TIP3 H2 6991 -0.627 -3.892 -2.866 + 228TIP3 OH2 6992 -2.034 -4.056 -3.087 + 228TIP3 H1 6993 -2.069 -4.001 -3.159 + 228TIP3 H2 6994 -2.101 -4.037 -3.018 + 229TIP3 OH2 6995 -1.283 -3.081 -3.751 + 229TIP3 H1 6996 -1.314 -3.102 -3.840 + 229TIP3 H2 6997 -1.330 -2.998 -3.732 + 230TIP3 OH2 6998 -1.740 -3.269 -3.076 + 230TIP3 H1 6999 -1.814 -3.211 -3.050 + 230TIP3 H2 7000 -1.679 -3.207 -3.120 + 231TIP3 OH2 7001 -0.938 -4.012 -3.468 + 231TIP3 H1 7002 -0.985 -4.062 -3.400 + 231TIP3 H2 7003 -0.887 -3.950 -3.413 + 232TIP3 OH2 7004 -2.074 -3.855 -3.293 + 232TIP3 H1 7005 -2.010 -3.795 -3.249 + 232TIP3 H2 7006 -2.017 -3.890 -3.365 + 233TIP3 OH2 7007 -1.942 -3.083 -3.005 + 233TIP3 H1 7008 -1.945 -2.990 -3.034 + 233TIP3 H2 7009 -2.028 -3.089 -2.960 + 234TIP3 OH2 7010 -2.311 -3.113 -3.917 + 234TIP3 H1 7011 -2.327 -3.072 -4.004 + 234TIP3 H2 7012 -2.296 -3.036 -3.858 + 235TIP3 OH2 7013 -0.963 -2.968 -3.240 + 235TIP3 H1 7014 -1.060 -2.957 -3.235 + 235TIP3 H2 7015 -0.938 -2.881 -3.275 + 236TIP3 OH2 7016 -0.923 -4.108 -3.065 + 236TIP3 H1 7017 -1.004 -4.078 -3.109 + 236TIP3 H2 7018 -0.857 -4.097 -3.136 + 237TIP3 OH2 7019 -1.612 4.381 -3.363 + 237TIP3 H1 7020 -1.615 4.286 -3.353 + 237TIP3 H2 7021 -1.700 4.412 -3.332 + 238TIP3 OH2 7022 -1.135 -2.774 -3.581 + 238TIP3 H1 7023 -1.087 -2.852 -3.614 + 238TIP3 H2 7024 -1.068 -2.704 -3.593 + 239TIP3 OH2 7025 -0.988 -2.989 -3.721 + 239TIP3 H1 7026 -1.045 -3.031 -3.787 + 239TIP3 H2 7027 -0.995 -3.051 -3.646 + 240TIP3 OH2 7028 -0.833 -3.105 -2.871 + 240TIP3 H1 7029 -0.848 -3.170 -2.942 + 240TIP3 H2 7030 -0.826 -3.021 -2.920 + 241TIP3 OH2 7031 -1.407 -3.418 -3.906 + 241TIP3 H1 7032 -1.473 -3.354 -3.938 + 241TIP3 H2 7033 -1.335 -3.406 -3.970 + 242TIP3 OH2 7034 -1.388 -3.593 -4.208 + 242TIP3 H1 7035 -1.321 -3.563 -4.145 + 242TIP3 H2 7036 -1.334 -3.654 -4.263 + 243TIP3 OH2 7037 -0.651 -3.480 -3.087 + 243TIP3 H1 7038 -0.729 -3.422 -3.071 + 243TIP3 H2 7039 -0.621 -3.447 -3.173 + 244TIP3 OH2 7040 -1.058 -3.414 -3.794 + 244TIP3 H1 7041 -1.128 -3.392 -3.729 + 244TIP3 H2 7042 -1.001 -3.472 -3.741 + 245TIP3 OH2 7043 -1.073 -3.561 -2.910 + 245TIP3 H1 7044 -1.070 -3.480 -2.857 + 245TIP3 H2 7045 -1.140 -3.533 -2.976 + 246TIP3 OH2 7046 -1.899 -3.337 -3.615 + 246TIP3 H1 7047 -1.930 -3.380 -3.698 + 246TIP3 H2 7048 -1.834 -3.402 -3.582 + 247TIP3 OH2 7049 -1.762 -2.996 -3.342 + 247TIP3 H1 7050 -1.774 -3.036 -3.430 + 247TIP3 H2 7051 -1.683 -3.043 -3.309 + 248TIP3 OH2 7052 -1.839 -3.457 -3.267 + 248TIP3 H1 7053 -1.782 -3.453 -3.346 + 248TIP3 H2 7054 -1.801 -3.389 -3.208 + 249TIP3 OH2 7055 -1.242 -2.906 -3.209 + 249TIP3 H1 7056 -1.243 -2.838 -3.139 + 249TIP3 H2 7057 -1.269 -2.987 -3.162 + 250TIP3 OH2 7058 -1.756 -3.024 -2.784 + 250TIP3 H1 7059 -1.807 -2.958 -2.734 + 250TIP3 H2 7060 -1.821 -3.051 -2.852 + 251TIP3 OH2 7061 -1.149 -3.470 -4.056 + 251TIP3 H1 7062 -1.109 -3.443 -3.971 + 251TIP3 H2 7063 -1.092 -3.424 -4.120 + 252TIP3 OH2 7064 -2.063 -3.384 -2.872 + 252TIP3 H1 7065 -2.058 -3.327 -2.793 + 252TIP3 H2 7066 -2.159 -3.398 -2.879 + 253TIP3 OH2 7067 -1.418 -2.810 -3.693 + 253TIP3 H1 7068 -1.369 -2.780 -3.616 + 253TIP3 H2 7069 -1.465 -2.730 -3.721 + 254TIP3 OH2 7070 -1.946 -2.806 -2.701 + 254TIP3 H1 7071 -1.958 -2.803 -2.798 + 254TIP3 H2 7072 -2.034 -2.833 -2.668 + 255TIP3 OH2 7073 -0.827 -4.339 -4.124 + 255TIP3 H1 7074 -0.878 -4.330 -4.042 + 255TIP3 H2 7075 -0.766 -4.265 -4.115 + 256TIP3 OH2 7076 -2.006 -3.462 -3.863 + 256TIP3 H1 7077 -2.030 -3.386 -3.919 + 256TIP3 H2 7078 -2.073 -3.527 -3.888 + 257TIP3 OH2 7079 -0.708 -2.885 -4.244 + 257TIP3 H1 7080 -0.684 -2.795 -4.217 + 257TIP3 H2 7081 -0.622 -2.931 -4.241 + 258TIP3 OH2 7082 -2.401 -3.196 -2.990 + 258TIP3 H1 7083 -2.445 -3.199 -3.077 + 258TIP3 H2 7084 -2.387 -3.291 -2.972 + 259TIP3 OH2 7085 -2.395 -2.904 -3.296 + 259TIP3 H1 7086 -2.303 -2.932 -3.292 + 259TIP3 H2 7087 -2.399 -2.844 -3.220 + 260TIP3 OH2 7088 -0.557 -2.842 -2.719 + 260TIP3 H1 7089 -0.568 -2.937 -2.737 + 260TIP3 H2 7090 -0.648 -2.818 -2.691 + 261TIP3 OH2 7091 -1.492 -2.919 -2.840 + 261TIP3 H1 7092 -1.485 -2.837 -2.787 + 261TIP3 H2 7093 -1.582 -2.950 -2.817 + 262TIP3 OH2 7094 -1.459 -2.539 -3.845 + 262TIP3 H1 7095 -1.465 -2.531 -3.942 + 262TIP3 H2 7096 -1.456 -2.447 -3.815 + 263TIP3 OH2 7097 -2.085 -2.623 -3.679 + 263TIP3 H1 7098 -2.067 -2.669 -3.594 + 263TIP3 H2 7099 -2.167 -2.667 -3.705 + 264TIP3 OH2 7100 -1.138 -2.562 -4.108 + 264TIP3 H1 7101 -1.101 -2.622 -4.177 + 264TIP3 H2 7102 -1.147 -2.624 -4.033 + 265TIP3 OH2 7103 -1.192 -2.659 -3.857 + 265TIP3 H1 7104 -1.285 -2.638 -3.838 + 265TIP3 H2 7105 -1.173 -2.725 -3.788 + 266TIP3 OH2 7106 -0.876 -3.707 -2.681 + 266TIP3 H1 7107 -0.930 -3.670 -2.752 + 266TIP3 H2 7108 -0.870 -3.801 -2.708 + 267TIP3 OH2 7109 -2.181 -3.041 -2.866 + 267TIP3 H1 7110 -2.155 -3.087 -2.784 + 267TIP3 H2 7111 -2.255 -3.096 -2.898 + 268TIP3 OH2 7112 -1.860 -4.219 -3.274 + 268TIP3 H1 7113 -1.943 -4.243 -3.319 + 268TIP3 H2 7114 -1.887 -4.136 -3.231 + 269TIP3 OH2 7115 -1.406 -4.260 -2.915 + 269TIP3 H1 7116 -1.385 -4.311 -2.836 + 269TIP3 H2 7117 -1.500 -4.278 -2.926 + 270TIP3 OH2 7118 -1.107 -3.862 -2.873 + 270TIP3 H1 7119 -1.166 -3.875 -2.797 + 270TIP3 H2 7120 -1.115 -3.767 -2.891 + 271TIP3 OH2 7121 -0.917 -3.391 -4.256 + 271TIP3 H1 7122 -0.978 -3.405 -4.330 + 271TIP3 H2 7123 -0.901 -3.296 -4.267 + 272TIP3 OH2 7124 -1.441 -3.999 -4.217 + 272TIP3 H1 7125 -1.496 -3.994 -4.136 + 272TIP3 H2 7126 -1.492 -4.066 -4.265 + 273TIP3 OH2 7127 -1.877 -3.716 -3.148 + 273TIP3 H1 7128 -1.935 -3.703 -3.071 + 273TIP3 H2 7129 -1.869 -3.624 -3.183 + 274TIP3 OH2 7130 -1.882 -3.708 -3.659 + 274TIP3 H1 7131 -1.977 -3.719 -3.675 + 274TIP3 H2 7132 -1.847 -3.727 -3.749 + 275TIP3 OH2 7133 -1.313 -3.653 -3.786 + 275TIP3 H1 7134 -1.355 -3.571 -3.818 + 275TIP3 H2 7135 -1.251 -3.673 -3.857 + 276TIP3 OH2 7136 -1.401 -3.632 -2.649 + 276TIP3 H1 7137 -1.453 -3.706 -2.611 + 276TIP3 H2 7138 -1.315 -3.644 -2.605 + 277TIP3 OH2 7139 -1.234 -3.711 -3.505 + 277TIP3 H1 7140 -1.263 -3.654 -3.579 + 277TIP3 H2 7141 -1.214 -3.793 -3.555 + 278TIP3 OH2 7142 -2.140 -3.697 -2.966 + 278TIP3 H1 7143 -2.113 -3.669 -2.877 + 278TIP3 H2 7144 -2.179 -3.784 -2.946 + 279TIP3 OH2 7145 -1.769 -3.959 -4.317 + 279TIP3 H1 7146 -1.799 -3.987 -4.228 + 279TIP3 H2 7147 -1.845 -3.905 -4.346 + 280TIP3 OH2 7148 -2.460 -3.956 -3.602 + 280TIP3 H1 7149 -2.403 -3.956 -3.523 + 280TIP3 H2 7150 -2.404 -3.994 -3.670 + 281TIP3 OH2 7151 -2.303 -3.911 -4.038 + 281TIP3 H1 7152 -2.246 -3.862 -4.100 + 281TIP3 H2 7153 -2.369 -3.842 -4.016 + 282TIP3 OH2 7154 -1.324 -3.543 -3.057 + 282TIP3 H1 7155 -1.282 -3.617 -3.108 + 282TIP3 H2 7156 -1.360 -3.591 -2.981 + 283TIP3 OH2 7157 -1.605 -3.941 -3.560 + 283TIP3 H1 7158 -1.698 -3.959 -3.539 + 283TIP3 H2 7159 -1.561 -3.973 -3.479 + 284TIP3 OH2 7160 -2.147 -3.828 -3.690 + 284TIP3 H1 7161 -2.229 -3.800 -3.735 + 284TIP3 H2 7162 -2.120 -3.909 -3.737 + 285TIP3 OH2 7163 -1.788 -3.785 -3.921 + 285TIP3 H1 7164 -1.691 -3.783 -3.917 + 285TIP3 H2 7165 -1.811 -3.729 -3.997 + 286TIP3 OH2 7166 -1.171 -4.032 -3.256 + 286TIP3 H1 7167 -1.234 -4.035 -3.181 + 286TIP3 H2 7168 -1.228 -4.064 -3.327 + 287TIP3 OH2 7169 -1.926 -3.676 -4.157 + 287TIP3 H1 7170 -1.992 -3.721 -4.213 + 287TIP3 H2 7171 -1.856 -3.653 -4.220 + 288TIP3 OH2 7172 -0.864 -2.456 -2.587 + 288TIP3 H1 7173 -0.846 -2.411 -2.672 + 288TIP3 H2 7174 -0.790 -2.426 -2.533 + 289TIP3 OH2 7175 -2.074 -3.194 -2.647 + 289TIP3 H1 7176 -2.007 -3.186 -2.576 + 289TIP3 H2 7177 -2.155 -3.197 -2.591 + 290TIP3 OH2 7178 -1.502 -3.693 -3.373 + 290TIP3 H1 7179 -1.432 -3.739 -3.422 + 290TIP3 H2 7180 -1.521 -3.756 -3.301 + 291TIP3 OH2 7181 -1.988 -4.066 -3.757 + 291TIP3 H1 7182 -2.034 -4.151 -3.743 + 291TIP3 H2 7183 -1.901 -4.095 -3.788 + 292TIP3 OH2 7184 -1.606 -3.848 -3.150 + 292TIP3 H1 7185 -1.683 -3.788 -3.148 + 292TIP3 H2 7186 -1.557 -3.822 -3.069 + 293TIP3 OH2 7187 -1.591 -3.212 -3.960 + 293TIP3 H1 7188 -1.669 -3.260 -3.994 + 293TIP3 H2 7189 -1.611 -3.205 -3.864 + 294TIP3 OH2 7190 -0.868 -3.296 -3.088 + 294TIP3 H1 7191 -0.821 -3.240 -3.153 + 294TIP3 H2 7192 -0.955 -3.307 -3.131 + 295TIP3 OH2 7193 -1.171 -3.929 -4.187 + 295TIP3 H1 7194 -1.268 -3.937 -4.188 + 295TIP3 H2 7195 -1.153 -3.856 -4.126 + 296TIP3 OH2 7196 -1.426 -3.208 -2.829 + 296TIP3 H1 7197 -1.458 -3.241 -2.743 + 296TIP3 H2 7198 -1.459 -3.116 -2.828 + 297TIP3 OH2 7199 -1.115 -3.749 -3.988 + 297TIP3 H1 7200 -1.029 -3.765 -3.945 + 297TIP3 H2 7201 -1.102 -3.661 -4.029 + 298TIP3 OH2 7202 -2.078 -3.270 -3.378 + 298TIP3 H1 7203 -2.022 -3.282 -3.457 + 298TIP3 H2 7204 -2.068 -3.356 -3.334 + 299TIP3 OH2 7205 -1.343 -3.076 -4.064 + 299TIP3 H1 7206 -1.374 -2.987 -4.038 + 299TIP3 H2 7207 -1.423 -3.128 -4.047 + 300TIP3 OH2 7208 -2.353 -3.443 -2.852 + 300TIP3 H1 7209 -2.336 -3.487 -2.766 + 300TIP3 H2 7210 -2.412 -3.506 -2.897 + 301TIP3 OH2 7211 -1.655 -3.491 -2.654 + 301TIP3 H1 7212 -1.690 -3.518 -2.741 + 301TIP3 H2 7213 -1.562 -3.520 -2.662 + 302TIP3 OH2 7214 -1.201 -2.948 -2.881 + 302TIP3 H1 7215 -1.298 -2.941 -2.888 + 302TIP3 H2 7216 -1.186 -2.924 -2.788 + 303TIP3 OH2 7217 -0.640 -3.735 -3.998 + 303TIP3 H1 7218 -0.704 -3.760 -4.068 + 303TIP3 H2 7219 -0.635 -3.640 -4.018 + 304TIP3 OH2 7220 -0.603 -3.140 -2.723 + 304TIP3 H1 7221 -0.696 -3.119 -2.743 + 304TIP3 H2 7222 -0.568 -3.158 -2.812 + 305TIP3 OH2 7223 -0.817 -2.882 -3.987 + 305TIP3 H1 7224 -0.852 -2.959 -3.941 + 305TIP3 H2 7225 -0.791 -2.917 -4.074 + 306TIP3 OH2 7226 -1.103 -3.351 -3.257 + 306TIP3 H1 7227 -1.197 -3.366 -3.280 + 306TIP3 H2 7228 -1.061 -3.423 -3.306 + 307TIP3 OH2 7229 -1.840 -2.942 -3.653 + 307TIP3 H1 7230 -1.799 -2.855 -3.665 + 307TIP3 H2 7231 -1.932 -2.924 -3.676 + 308TIP3 OH2 7232 -2.234 -3.451 -4.198 + 308TIP3 H1 7233 -2.178 -3.385 -4.154 + 308TIP3 H2 7234 -2.323 -3.427 -4.166 + 309TIP3 OH2 7235 -1.657 -3.173 -3.690 + 309TIP3 H1 7236 -1.687 -3.082 -3.676 + 309TIP3 H2 7237 -1.728 -3.223 -3.647 + 310TIP3 OH2 7238 -1.641 -2.747 -3.055 + 310TIP3 H1 7239 -1.585 -2.672 -3.082 + 310TIP3 H2 7240 -1.580 -2.796 -2.998 + 311TIP3 OH2 7241 -1.796 -2.653 -3.730 + 311TIP3 H1 7242 -1.892 -2.638 -3.726 + 311TIP3 H2 7243 -1.762 -2.564 -3.708 + 312TIP3 OH2 7244 -1.300 -3.172 -3.098 + 312TIP3 H1 7245 -1.330 -3.199 -3.009 + 312TIP3 H2 7246 -1.227 -3.234 -3.114 + 313TIP3 OH2 7247 -1.086 -3.033 -4.199 + 313TIP3 H1 7248 -1.036 -3.079 -4.128 + 313TIP3 H2 7249 -1.176 -3.051 -4.168 + 314TIP3 OH2 7250 -1.004 -2.716 -2.860 + 314TIP3 H1 7251 -1.081 -2.761 -2.899 + 314TIP3 H2 7252 -0.997 -2.635 -2.915 + 315TIP3 OH2 7253 -0.594 -2.593 -4.153 + 315TIP3 H1 7254 -0.525 -2.525 -4.139 + 315TIP3 H2 7255 -0.676 -2.541 -4.137 + 316TIP3 OH2 7256 -2.219 -3.961 -2.894 + 316TIP3 H1 7257 -2.310 -3.944 -2.925 + 316TIP3 H2 7258 -2.234 -4.047 -2.848 + 317TIP3 OH2 7259 -0.983 -3.185 -3.973 + 317TIP3 H1 7260 -1.014 -3.251 -3.908 + 317TIP3 H2 7261 -0.887 -3.187 -3.958 + 318TIP3 OH2 7262 -2.244 -2.803 -3.051 + 318TIP3 H1 7263 -2.215 -2.894 -3.033 + 318TIP3 H2 7264 -2.224 -2.762 -2.966 + 319TIP3 OH2 7265 -1.627 -2.951 -4.328 + 319TIP3 H1 7266 -1.597 -3.041 -4.351 + 319TIP3 H2 7267 -1.685 -2.970 -4.252 + 320TIP3 OH2 7268 -1.779 -2.986 -4.076 + 320TIP3 H1 7269 -1.726 -3.036 -4.013 + 320TIP3 H2 7270 -1.759 -2.893 -4.050 + 321TIP3 OH2 7271 -2.091 -3.248 -4.033 + 321TIP3 H1 7272 -2.167 -3.206 -3.988 + 321TIP3 H2 7273 -2.047 -3.170 -4.071 + 322TIP3 OH2 7274 -1.330 -4.008 -3.026 + 322TIP3 H1 7275 -1.267 -3.982 -2.957 + 322TIP3 H2 7276 -1.366 -4.092 -2.992 + 323TIP3 OH2 7277 -1.253 -4.049 -3.922 + 323TIP3 H1 7278 -1.232 -3.991 -3.997 + 323TIP3 H2 7279 -1.214 -4.000 -3.847 + 324TIP3 OH2 7280 -1.482 -2.826 -4.025 + 324TIP3 H1 7281 -1.563 -2.776 -4.005 + 324TIP3 H2 7282 -1.434 -2.762 -4.080 + 325TIP3 OH2 7283 -1.518 -3.849 -3.812 + 325TIP3 H1 7284 -1.442 -3.790 -3.798 + 325TIP3 H2 7285 -1.548 -3.866 -3.721 + 326TIP3 OH2 7286 -1.481 -3.759 -2.901 + 326TIP3 H1 7287 -1.475 -3.710 -2.817 + 326TIP3 H2 7288 -1.428 -3.837 -2.882 + 327TIP3 OH2 7289 -1.442 -4.171 -3.714 + 327TIP3 H1 7290 -1.475 -4.096 -3.662 + 327TIP3 H2 7291 -1.389 -4.126 -3.782 + 328TIP3 OH2 7292 -1.756 -2.709 -4.023 + 328TIP3 H1 7293 -1.765 -2.625 -4.074 + 328TIP3 H2 7294 -1.776 -2.679 -3.933 + 329TIP3 OH2 7295 -1.889 -4.043 -4.075 + 329TIP3 H1 7296 -1.894 -3.966 -4.015 + 329TIP3 H2 7297 -1.806 -4.084 -4.044 + 330TIP3 OH2 7298 -0.845 -3.962 -2.819 + 330TIP3 H1 7299 -0.942 -3.952 -2.827 + 330TIP3 H2 7300 -0.826 -3.992 -2.909 + 331TIP3 OH2 7301 -1.002 -3.574 -3.413 + 331TIP3 H1 7302 -1.085 -3.619 -3.437 + 331TIP3 H2 7303 -0.954 -3.645 -3.364 + 332TIP3 OH2 7304 -2.056 -2.950 -4.155 + 332TIP3 H1 7305 -1.971 -2.924 -4.115 + 332TIP3 H2 7306 -2.025 -2.995 -4.235 + 333TIP3 OH2 7307 -2.228 -3.734 -4.251 + 333TIP3 H1 7308 -2.214 -3.638 -4.238 + 333TIP3 H2 7309 -2.317 -3.734 -4.290 + 334TIP3 OH2 7310 -0.901 -2.690 -3.270 + 334TIP3 H1 7311 -0.920 -2.609 -3.320 + 334TIP3 H2 7312 -0.808 -2.673 -3.245 + 335TIP3 OH2 7313 -2.221 -4.242 -3.353 + 335TIP3 H1 7314 -2.180 -4.244 -3.441 + 335TIP3 H2 7315 -2.201 -4.332 -3.325 + 336TIP3 OH2 7316 -2.250 -2.883 -3.743 + 336TIP3 H1 7317 -2.331 -2.834 -3.727 + 336TIP3 H2 7318 -2.214 -2.837 -3.820 + 337TIP3 OH2 7319 -2.311 -2.598 -2.630 + 337TIP3 H1 7320 -2.253 -2.625 -2.556 + 337TIP3 H2 7321 -2.350 -2.684 -2.656 + 338TIP3 OH2 7322 -1.839 -2.689 -2.451 + 338TIP3 H1 7323 -1.774 -2.756 -2.428 + 338TIP3 H2 7324 -1.865 -2.718 -2.541 + 339TIP3 OH2 7325 -1.418 -2.754 -4.326 + 339TIP3 H1 7326 -1.502 -2.805 -4.332 + 339TIP3 H2 7327 -1.355 -2.821 -4.356 + 340TIP3 OH2 7328 -1.192 -2.867 -2.594 + 340TIP3 H1 7329 -1.235 -2.946 -2.556 + 340TIP3 H2 7330 -1.127 -2.844 -2.526 + 341TIP3 OH2 7331 -1.057 -2.757 -4.278 + 341TIP3 H1 7332 -1.057 -2.851 -4.253 + 341TIP3 H2 7333 -0.991 -2.751 -4.347 + 342TIP3 OH2 7334 -2.315 -3.235 -2.517 + 342TIP3 H1 7335 -2.307 -3.326 -2.550 + 342TIP3 H2 7336 -2.393 -3.204 -2.568 + 343TIP3 OH2 7337 -1.899 -3.204 -4.308 + 343TIP3 H1 7338 -1.854 -3.244 -4.232 + 343TIP3 H2 7339 -1.828 -3.179 -4.370 + 344TIP3 OH2 7340 -1.651 -3.215 -2.583 + 344TIP3 H1 7341 -1.684 -3.183 -2.669 + 344TIP3 H2 7342 -1.645 -3.312 -2.597 + 345TIP3 OH2 7343 -1.335 -3.081 4.296 + 345TIP3 H1 7344 -1.346 -3.064 4.389 + 345TIP3 H2 7345 -1.342 -3.177 4.290 + 346TIP3 OH2 7346 -1.116 -3.255 -2.844 + 346TIP3 H1 7347 -1.039 -3.198 -2.862 + 346TIP3 H2 7348 -1.188 -3.190 -2.845 + 347TIP3 OH2 7349 -2.229 -3.522 -2.600 + 347TIP3 H1 7350 -2.155 -3.586 -2.598 + 347TIP3 H2 7351 -2.234 -3.499 -2.506 + 348TIP3 OH2 7352 -1.784 -3.384 -4.093 + 348TIP3 H1 7353 -1.848 -3.426 -4.033 + 348TIP3 H2 7354 -1.753 -3.461 -4.145 + 349TIP3 OH2 7355 -1.865 -3.609 -2.857 + 349TIP3 H1 7356 -1.918 -3.530 -2.836 + 349TIP3 H2 7357 -1.799 -3.572 -2.919 + 350TIP3 OH2 7358 -1.663 -3.571 -4.275 + 350TIP3 H1 7359 -1.664 -3.598 -4.368 + 350TIP3 H2 7360 -1.567 -3.581 -4.254 + 351TIP3 OH2 7361 -1.333 -3.338 -2.501 + 351TIP3 H1 7362 -1.243 -3.358 -2.530 + 351TIP3 H2 7363 -1.359 -3.421 -2.459 + 352TIP3 OH2 7364 -1.805 -3.879 -2.746 + 352TIP3 H1 7365 -1.797 -3.944 -2.817 + 352TIP3 H2 7366 -1.826 -3.798 -2.795 + 353TIP3 OH2 7367 -1.767 -4.037 -3.003 + 353TIP3 H1 7368 -1.714 -3.982 -3.065 + 353TIP3 H2 7369 -1.858 -4.027 -3.037 + 354TIP3 OH2 7370 -1.617 -3.487 -2.957 + 354TIP3 H1 7371 -1.533 -3.495 -3.005 + 354TIP3 H2 7372 -1.648 -3.400 -2.987 + 355TIP3 OH2 7373 -1.159 -3.693 -2.481 + 355TIP3 H1 7374 -1.141 -3.786 -2.460 + 355TIP3 H2 7375 -1.069 -3.656 -2.482 + 356TIP3 OH2 7376 -1.061 -3.414 -2.629 + 356TIP3 H1 7377 -1.096 -3.354 -2.698 + 356TIP3 H2 7378 -0.972 -3.431 -2.667 + 357TIP3 OH2 7379 -1.983 -3.696 -2.563 + 357TIP3 H1 7380 -2.036 -3.777 -2.561 + 357TIP3 H2 7381 -1.903 -3.726 -2.607 + 358TIP3 OH2 7382 -1.718 -4.278 -2.882 + 358TIP3 H1 7383 -1.707 -4.187 -2.916 + 358TIP3 H2 7384 -1.811 -4.292 -2.903 + 359TIP3 OH2 7385 -1.571 -3.843 -2.586 + 359TIP3 H1 7386 -1.602 -3.871 -2.497 + 359TIP3 H2 7387 -1.652 -3.863 -2.637 + 360TIP3 OH2 7388 -1.312 -3.944 -2.687 + 360TIP3 H1 7389 -1.401 -3.931 -2.650 + 360TIP3 H2 7390 -1.275 -4.010 -2.625 + 361TIP3 OH2 7391 -1.138 -4.136 -2.518 + 361TIP3 H1 7392 -1.155 -4.224 -2.481 + 361TIP3 H2 7393 -1.154 -4.077 -2.443 + 362TIP3 OH2 7394 -2.106 -3.959 -2.575 + 362TIP3 H1 7395 -2.131 -4.021 -2.646 + 362TIP3 H2 7396 -2.148 -3.998 -2.497 + 363TIP3 OH2 7397 -1.608 -4.145 -2.476 + 363TIP3 H1 7398 -1.631 -4.228 -2.522 + 363TIP3 H2 7399 -1.694 -4.100 -2.469 + 364TIP3 OH2 7400 -1.707 -2.452 -4.167 + 364TIP3 H1 7401 -1.610 -2.448 -4.166 + 364TIP3 H2 7402 -1.732 -2.400 -4.246 + 365TIP3 OH2 7403 -2.316 -3.060 -4.194 + 365TIP3 H1 7404 -2.229 -3.015 -4.196 + 365TIP3 H2 7405 -2.316 -3.107 -4.279 + 366TIP3 OH2 7406 -2.425 -2.498 -3.716 + 366TIP3 H1 7407 -2.496 -2.535 -3.771 + 366TIP3 H2 7408 -2.413 -2.568 -3.649 + 367TIP3 OH2 7409 -2.385 -2.697 -3.520 + 367TIP3 H1 7410 -2.413 -2.786 -3.490 + 367TIP3 H2 7411 -2.349 -2.664 -3.436 + 368TIP3 OH2 7412 -0.629 -2.574 -3.219 + 368TIP3 H1 7413 -0.614 -2.573 -3.124 + 368TIP3 H2 7414 -0.545 -2.542 -3.252 + 369TIP3 OH2 7415 -0.640 -2.628 -2.932 + 369TIP3 H1 7416 -0.692 -2.703 -2.967 + 369TIP3 H2 7417 -0.585 -2.674 -2.867 + 370TIP3 OH2 7418 -0.839 -3.085 -2.502 + 370TIP3 H1 7419 -0.928 -3.078 -2.463 + 370TIP3 H2 7420 -0.795 -3.004 -2.471 + 371TIP3 OH2 7421 -0.697 -3.211 -3.927 + 371TIP3 H1 7422 -0.609 -3.170 -3.914 + 371TIP3 H2 7423 -0.703 -3.267 -3.848 + 372TIP3 OH2 7424 -0.627 -3.407 -3.702 + 372TIP3 H1 7425 -0.709 -3.454 -3.679 + 372TIP3 H2 7426 -0.577 -3.409 -3.619 + 373TIP3 OH2 7427 -0.673 -3.157 -3.233 + 373TIP3 H1 7428 -0.612 -3.197 -3.297 + 373TIP3 H2 7429 -0.672 -3.064 -3.260 + 374TIP3 OH2 7430 -0.811 -2.858 -3.009 + 374TIP3 H1 7431 -0.883 -2.816 -2.960 + 374TIP3 H2 7432 -0.858 -2.892 -3.088 + 375TIP3 OH2 7433 -0.624 -3.431 -4.113 + 375TIP3 H1 7434 -0.697 -3.408 -4.173 + 375TIP3 H2 7435 -0.640 -3.366 -4.043 + 376TIP3 OH2 7436 -0.804 -3.697 -4.215 + 376TIP3 H1 7437 -0.780 -3.625 -4.276 + 376TIP3 H2 7438 -0.771 -3.774 -4.261 + 377TIP3 OH2 7439 -0.851 -3.578 -3.651 + 377TIP3 H1 7440 -0.861 -3.672 -3.672 + 377TIP3 H2 7441 -0.894 -3.572 -3.563 + 378TIP3 OH2 7442 -2.376 -3.363 -3.280 + 378TIP3 H1 7443 -2.351 -3.359 -3.374 + 378TIP3 H2 7444 -2.290 -3.386 -3.239 + 379TIP3 OH2 7445 -0.800 -3.393 -2.738 + 379TIP3 H1 7446 -0.727 -3.455 -2.719 + 379TIP3 H2 7447 -0.753 -3.310 -2.753 + 380TIP3 OH2 7448 -0.644 -3.583 -2.614 + 380TIP3 H1 7449 -0.724 -3.636 -2.638 + 380TIP3 H2 7450 -0.575 -3.652 -2.616 + 381TIP3 OH2 7451 -0.886 -4.020 -4.340 + 381TIP3 H1 7452 -0.827 -4.045 -4.267 + 381TIP3 H2 7453 -0.974 -4.048 -4.310 + 382TIP3 OH2 7454 -0.882 -3.823 -3.833 + 382TIP3 H1 7455 -0.864 -3.920 -3.825 + 382TIP3 H2 7456 -0.797 -3.793 -3.871 + 383TIP3 OH2 7457 -0.851 -3.770 -3.292 + 383TIP3 H1 7458 -0.753 -3.772 -3.292 + 383TIP3 H2 7459 -0.867 -3.777 -3.196 + 384TIP3 OH2 7460 -0.836 -3.704 -3.007 + 384TIP3 H1 7461 -0.921 -3.665 -2.980 + 384TIP3 H2 7462 -0.784 -3.626 -3.028 + 385TIP3 OH2 7463 -2.392 -3.836 -2.629 + 385TIP3 H1 7464 -2.299 -3.858 -2.643 + 385TIP3 H2 7465 -2.434 -3.923 -2.630 + 386TIP3 OH2 7466 -0.619 -4.275 -2.428 + 386TIP3 H1 7467 -0.573 -4.356 -2.451 + 386TIP3 H2 7468 -0.618 -4.218 -2.508 + 387TIP3 OH2 7469 -0.850 -4.095 -3.822 + 387TIP3 H1 7470 -0.821 -4.148 -3.746 + 387TIP3 H2 7471 -0.910 -4.157 -3.866 + 388TIP3 OH2 7472 -2.316 -3.990 -3.360 + 388TIP3 H1 7473 -2.285 -4.082 -3.350 + 388TIP3 H2 7474 -2.241 -3.940 -3.322 + 389TIP3 OH2 7475 -2.456 -3.727 -3.258 + 389TIP3 H1 7476 -2.395 -3.733 -3.333 + 389TIP3 H2 7477 -2.417 -3.654 -3.208 + 390TIP3 OH2 7478 -0.642 -4.111 -2.645 + 390TIP3 H1 7479 -0.727 -4.065 -2.638 + 390TIP3 H2 7480 -0.652 -4.148 -2.735 + 391TIP3 OH2 7481 -0.631 -4.073 -4.174 + 391TIP3 H1 7482 -0.605 -4.145 -4.233 + 391TIP3 H2 7483 -0.548 -4.022 -4.166 + 392TIP3 OH2 7484 -2.400 -4.101 -3.853 + 392TIP3 H1 7485 -2.495 -4.095 -3.872 + 392TIP3 H2 7486 -2.362 -4.033 -3.912 + 393TIP3 OH2 7487 -0.943 -2.572 -3.641 + 393TIP3 H1 7488 -0.895 -2.595 -3.722 + 393TIP3 H2 7489 -0.874 -2.530 -3.587 + 394TIP3 OH2 7490 -2.424 -4.127 -3.000 + 394TIP3 H1 7491 -2.425 -4.220 -2.972 + 394TIP3 H2 7492 -2.443 -4.136 -3.095 + 395TIP3 OH2 7493 -2.201 -2.895 -2.568 + 395TIP3 H1 7494 -2.275 -2.898 -2.630 + 395TIP3 H2 7495 -2.245 -2.903 -2.482 + 396TIP3 OH2 7496 -1.917 -2.799 -3.000 + 396TIP3 H1 7497 -1.948 -2.713 -3.034 + 396TIP3 H2 7498 -1.821 -2.789 -3.017 + 397TIP3 OH2 7499 -1.466 -2.668 -2.699 + 397TIP3 H1 7500 -1.453 -2.684 -2.604 + 397TIP3 H2 7501 -1.383 -2.623 -2.723 + 398TIP3 OH2 7502 -1.236 -2.521 -2.774 + 398TIP3 H1 7503 -1.169 -2.587 -2.796 + 398TIP3 H2 7504 -1.207 -2.492 -2.685 + 399TIP3 OH2 7505 -0.778 -4.275 -2.854 + 399TIP3 H1 7506 -0.831 -4.216 -2.911 + 399TIP3 H2 7507 -0.757 -4.344 -2.918 + 400TIP3 OH2 7508 -2.180 -2.503 -2.967 + 400TIP3 H1 7509 -2.240 -2.439 -3.010 + 400TIP3 H2 7510 -2.211 -2.499 -2.876 + 401TIP3 OH2 7511 -1.930 -2.525 -3.111 + 401TIP3 H1 7512 -2.016 -2.507 -3.067 + 401TIP3 H2 7513 -1.927 -2.456 -3.179 + 402TIP3 OH2 7514 -1.455 -2.526 -3.155 + 402TIP3 H1 7515 -1.494 -2.481 -3.233 + 402TIP3 H2 7516 -1.448 -2.451 -3.092 + 403TIP3 OH2 7517 -1.222 -2.654 -3.063 + 403TIP3 H1 7518 -1.307 -2.618 -3.096 + 403TIP3 H2 7519 -1.167 -2.575 -3.065 + 404TIP3 OH2 7520 -0.968 -2.481 -3.044 + 404TIP3 H1 7521 -0.974 -2.386 -3.066 + 404TIP3 H2 7522 -0.942 -2.517 -3.131 + 405TIP3 OH2 7523 -2.222 -2.623 -3.272 + 405TIP3 H1 7524 -2.224 -2.672 -3.187 + 405TIP3 H2 7525 -2.146 -2.667 -3.316 + 406TIP3 OH2 7526 -2.020 -2.747 -3.427 + 406TIP3 H1 7527 -2.036 -2.840 -3.402 + 406TIP3 H2 7528 -1.929 -2.733 -3.396 + 407TIP3 OH2 7529 -1.743 -2.701 -3.339 + 407TIP3 H1 7530 -1.725 -2.794 -3.362 + 407TIP3 H2 7531 -1.737 -2.705 -3.243 + 408TIP3 OH2 7532 -1.415 -4.112 -3.412 + 408TIP3 H1 7533 -1.477 -4.182 -3.383 + 408TIP3 H2 7534 -1.354 -4.162 -3.469 + 409TIP3 OH2 7535 -0.885 -4.327 -3.363 + 409TIP3 H1 7536 -0.826 -4.290 -3.431 + 409TIP3 H2 7537 -0.973 -4.307 -3.398 + 410TIP3 OH2 7538 -0.691 -4.224 -3.583 + 410TIP3 H1 7539 -0.637 -4.248 -3.659 + 410TIP3 H2 7540 -0.672 -4.129 -3.572 + 411TIP3 OH2 7541 -2.179 -4.282 -3.678 + 411TIP3 H1 7542 -2.270 -4.306 -3.699 + 411TIP3 H2 7543 -2.143 -4.364 -3.642 + 412TIP3 OH2 7544 -2.318 -4.282 -4.068 + 412TIP3 H1 7545 -2.266 -4.231 -4.134 + 412TIP3 H2 7546 -2.352 -4.211 -4.011 + 413TIP3 OH2 7547 -1.729 -4.226 -3.652 + 413TIP3 H1 7548 -1.635 -4.235 -3.672 + 413TIP3 H2 7549 -1.743 -4.293 -3.584 + 414TIP3 OH2 7550 -1.172 -4.264 -3.516 + 414TIP3 H1 7551 -1.141 -4.263 -3.607 + 414TIP3 H2 7552 -1.188 -4.358 -3.499 + 415TIP3 OH2 7553 -1.067 -4.270 -3.915 + 415TIP3 H1 7554 -1.141 -4.215 -3.946 + 415TIP3 H2 7555 -1.104 -4.360 -3.919 + 416TIP3 OH2 7556 -2.295 -2.699 -3.960 + 416TIP3 H1 7557 -2.361 -2.698 -4.031 + 416TIP3 H2 7558 -2.282 -2.605 -3.946 + 417TIP3 OH2 7559 -2.128 -4.125 -4.223 + 417TIP3 H1 7560 -2.066 -4.163 -4.286 + 417TIP3 H2 7561 -2.070 -4.063 -4.176 + 418TIP3 OH2 7562 -1.607 -4.057 -3.985 + 418TIP3 H1 7563 -1.597 -4.142 -3.937 + 418TIP3 H2 7564 -1.585 -3.991 -3.917 + 419TIP3 OH2 7565 -1.414 -2.530 -4.147 + 419TIP3 H1 7566 -1.317 -2.518 -4.145 + 419TIP3 H2 7567 -1.422 -2.593 -4.221 + 420TIP3 OH2 7568 -0.749 -2.614 -3.880 + 420TIP3 H1 7569 -0.778 -2.697 -3.924 + 420TIP3 H2 7570 -0.771 -2.547 -3.948 + 421TIP3 OH2 7571 -2.216 -4.178 -2.732 + 421TIP3 H1 7572 -2.262 -4.257 -2.699 + 421TIP3 H2 7573 -2.128 -4.217 -2.744 + 422TIP3 OH2 7574 -1.923 -4.279 -2.467 + 422TIP3 H1 7575 -1.836 -4.305 -2.505 + 422TIP3 H2 7576 -1.946 -4.357 -2.416 + 423TIP3 OH2 7577 -2.050 -2.563 -4.195 + 423TIP3 H1 7578 -2.146 -2.565 -4.182 + 423TIP3 H2 7579 -2.033 -2.647 -4.239 + 424TIP3 OH2 7580 -0.809 -2.734 -2.641 + 424TIP3 H1 7581 -0.883 -2.754 -2.702 + 424TIP3 H2 7582 -0.827 -2.641 -2.620 + 425TIP3 OH2 7583 0.614 -3.366 -3.629 + 425TIP3 H1 7584 0.611 -3.270 -3.617 + 425TIP3 H2 7585 0.535 -3.381 -3.683 + 426TIP3 OH2 7586 0.496 -3.421 -3.320 + 426TIP3 H1 7587 0.497 -3.475 -3.240 + 426TIP3 H2 7588 0.462 -3.487 -3.384 + 427TIP3 OH2 7589 -0.249 -3.452 -3.171 + 427TIP3 H1 7590 -0.261 -3.526 -3.108 + 427TIP3 H2 7591 -0.188 -3.397 -3.119 + 428TIP3 OH2 7592 0.864 -3.148 -3.488 + 428TIP3 H1 7593 0.827 -3.220 -3.435 + 428TIP3 H2 7594 0.894 -3.087 -3.418 + 429TIP3 OH2 7595 -0.185 -3.014 -3.318 + 429TIP3 H1 7596 -0.213 -3.106 -3.323 + 429TIP3 H2 7597 -0.094 -3.023 -3.284 + 430TIP3 OH2 7598 -0.498 -3.658 -3.741 + 430TIP3 H1 7599 -0.535 -3.570 -3.756 + 430TIP3 H2 7600 -0.554 -3.713 -3.797 + 431TIP3 OH2 7601 0.569 -2.613 -3.431 + 431TIP3 H1 7602 0.628 -2.684 -3.463 + 431TIP3 H2 7603 0.544 -2.646 -3.344 + 432TIP3 OH2 7604 0.345 -3.171 -3.263 + 432TIP3 H1 7605 0.377 -3.243 -3.319 + 432TIP3 H2 7606 0.426 -3.155 -3.211 + 433TIP3 OH2 7607 1.202 -4.017 -3.207 + 433TIP3 H1 7608 1.234 -3.972 -3.127 + 433TIP3 H2 7609 1.267 -3.986 -3.273 + 434TIP3 OH2 7610 0.675 -3.739 -3.212 + 434TIP3 H1 7611 0.692 -3.835 -3.210 + 434TIP3 H2 7612 0.660 -3.724 -3.306 + 435TIP3 OH2 7613 0.757 -3.922 -3.672 + 435TIP3 H1 7614 0.815 -3.968 -3.607 + 435TIP3 H2 7615 0.823 -3.878 -3.727 + 436TIP3 OH2 7616 -0.347 -3.615 -3.457 + 436TIP3 H1 7617 -0.293 -3.684 -3.415 + 436TIP3 H2 7618 -0.361 -3.656 -3.545 + 437TIP3 OH2 7619 1.295 -3.848 -2.941 + 437TIP3 H1 7620 1.219 -3.797 -2.975 + 437TIP3 H2 7621 1.256 -3.891 -2.864 + 438TIP3 OH2 7622 -0.148 -4.049 -3.096 + 438TIP3 H1 7623 -0.177 -3.991 -3.169 + 438TIP3 H2 7624 -0.216 -4.028 -3.028 + 439TIP3 OH2 7625 0.599 -3.083 -3.749 + 439TIP3 H1 7626 0.571 -3.104 -3.838 + 439TIP3 H2 7627 0.557 -2.997 -3.733 + 440TIP3 OH2 7628 0.145 -3.270 -3.073 + 440TIP3 H1 7629 0.071 -3.210 -3.054 + 440TIP3 H2 7630 0.208 -3.212 -3.120 + 441TIP3 OH2 7631 0.952 -4.011 -3.469 + 441TIP3 H1 7632 0.904 -4.067 -3.407 + 441TIP3 H2 7633 0.997 -3.949 -3.410 + 442TIP3 OH2 7634 -0.160 -3.872 -3.324 + 442TIP3 H1 7635 -0.101 -3.806 -3.282 + 442TIP3 H2 7636 -0.113 -3.879 -3.409 + 443TIP3 OH2 7637 -0.062 -3.083 -3.016 + 443TIP3 H1 7638 -0.060 -2.987 -3.034 + 443TIP3 H2 7639 -0.143 -3.089 -2.962 + 444TIP3 OH2 7640 -0.427 -3.113 -3.914 + 444TIP3 H1 7641 -0.443 -3.076 -4.003 + 444TIP3 H2 7642 -0.411 -3.035 -3.858 + 445TIP3 OH2 7643 0.920 -2.968 -3.240 + 445TIP3 H1 7644 0.823 -2.955 -3.237 + 445TIP3 H2 7645 0.948 -2.882 -3.275 + 446TIP3 OH2 7646 0.963 -4.109 -3.065 + 446TIP3 H1 7647 0.882 -4.079 -3.110 + 446TIP3 H2 7648 1.028 -4.099 -3.137 + 447TIP3 OH2 7649 0.276 4.370 -3.328 + 447TIP3 H1 7650 0.272 4.286 -3.375 + 447TIP3 H2 7651 0.186 4.407 -3.333 + 448TIP3 OH2 7652 0.749 -2.773 -3.586 + 448TIP3 H1 7653 0.798 -2.853 -3.613 + 448TIP3 H2 7654 0.819 -2.705 -3.590 + 449TIP3 OH2 7655 0.895 -2.986 -3.719 + 449TIP3 H1 7656 0.845 -3.033 -3.787 + 449TIP3 H2 7657 0.891 -3.050 -3.645 + 450TIP3 OH2 7658 1.050 -3.105 -2.871 + 450TIP3 H1 7659 1.039 -3.169 -2.943 + 450TIP3 H2 7660 1.062 -3.021 -2.920 + 451TIP3 OH2 7661 0.480 -3.415 -3.906 + 451TIP3 H1 7662 0.413 -3.355 -3.944 + 451TIP3 H2 7663 0.553 -3.408 -3.968 + 452TIP3 OH2 7664 0.494 -3.591 -4.207 + 452TIP3 H1 7665 0.561 -3.562 -4.143 + 452TIP3 H2 7666 0.549 -3.652 -4.262 + 453TIP3 OH2 7667 1.226 -3.488 -3.077 + 453TIP3 H1 7668 1.153 -3.423 -3.068 + 453TIP3 H2 7669 1.273 -3.453 -3.155 + 454TIP3 OH2 7670 0.827 -3.415 -3.795 + 454TIP3 H1 7671 0.758 -3.394 -3.728 + 454TIP3 H2 7672 0.887 -3.472 -3.742 + 455TIP3 OH2 7673 0.812 -3.562 -2.910 + 455TIP3 H1 7674 0.816 -3.481 -2.857 + 455TIP3 H2 7675 0.746 -3.533 -2.976 + 456TIP3 OH2 7676 0.120 -3.001 -3.342 + 456TIP3 H1 7677 0.121 -3.036 -3.431 + 456TIP3 H2 7678 0.200 -3.043 -3.304 + 457TIP3 OH2 7679 0.028 -3.395 -3.314 + 457TIP3 H1 7680 0.081 -3.462 -3.361 + 457TIP3 H2 7681 0.078 -3.385 -3.230 + 458TIP3 OH2 7682 0.638 -2.904 -3.210 + 458TIP3 H1 7683 0.642 -2.838 -3.139 + 458TIP3 H2 7684 0.617 -2.987 -3.162 + 459TIP3 OH2 7685 0.130 -3.024 -2.783 + 459TIP3 H1 7686 0.080 -2.957 -2.733 + 459TIP3 H2 7687 0.065 -3.050 -2.852 + 460TIP3 OH2 7688 0.735 -3.467 -4.057 + 460TIP3 H1 7689 0.776 -3.443 -3.971 + 460TIP3 H2 7690 0.797 -3.425 -4.120 + 461TIP3 OH2 7691 -0.182 -3.378 -2.880 + 461TIP3 H1 7692 -0.172 -3.327 -2.797 + 461TIP3 H2 7693 -0.276 -3.400 -2.878 + 462TIP3 OH2 7694 0.461 -2.811 -3.692 + 462TIP3 H1 7695 0.517 -2.784 -3.618 + 462TIP3 H2 7696 0.421 -2.727 -3.719 + 463TIP3 OH2 7697 -0.060 -2.807 -2.702 + 463TIP3 H1 7698 -0.072 -2.802 -2.799 + 463TIP3 H2 7699 -0.148 -2.834 -2.670 + 464TIP3 OH2 7700 1.057 -4.338 -4.126 + 464TIP3 H1 7701 0.996 -4.330 -4.050 + 464TIP3 H2 7702 1.119 -4.267 -4.107 + 465TIP3 OH2 7703 -0.129 -3.432 -3.812 + 465TIP3 H1 7704 -0.135 -3.386 -3.897 + 465TIP3 H2 7705 -0.149 -3.524 -3.834 + 466TIP3 OH2 7706 1.183 -2.876 -4.253 + 466TIP3 H1 7707 1.207 -2.792 -4.210 + 466TIP3 H2 7708 1.260 -2.933 -4.235 + 467TIP3 OH2 7709 -0.510 -3.197 -2.994 + 467TIP3 H1 7710 -0.565 -3.196 -3.076 + 467TIP3 H2 7711 -0.504 -3.292 -2.974 + 468TIP3 OH2 7712 -0.510 -2.904 -3.298 + 468TIP3 H1 7713 -0.417 -2.929 -3.289 + 468TIP3 H2 7714 -0.519 -2.842 -3.224 + 469TIP3 OH2 7715 1.329 -2.842 -2.719 + 469TIP3 H1 7716 1.317 -2.937 -2.736 + 469TIP3 H2 7717 1.238 -2.817 -2.690 + 470TIP3 OH2 7718 0.393 -2.919 -2.840 + 470TIP3 H1 7719 0.402 -2.837 -2.787 + 470TIP3 H2 7720 0.304 -2.949 -2.815 + 471TIP3 OH2 7721 0.425 -2.540 -3.847 + 471TIP3 H1 7722 0.423 -2.527 -3.944 + 471TIP3 H2 7723 0.428 -2.449 -3.813 + 472TIP3 OH2 7724 -0.198 -2.628 -3.681 + 472TIP3 H1 7725 -0.181 -2.670 -3.594 + 472TIP3 H2 7726 -0.285 -2.663 -3.702 + 473TIP3 OH2 7727 0.730 -2.566 -4.102 + 473TIP3 H1 7728 0.780 -2.601 -4.177 + 473TIP3 H2 7729 0.748 -2.630 -4.030 + 474TIP3 OH2 7730 0.697 -2.673 -3.849 + 474TIP3 H1 7731 0.607 -2.642 -3.832 + 474TIP3 H2 7732 0.714 -2.727 -3.770 + 475TIP3 OH2 7733 1.009 -3.708 -2.680 + 475TIP3 H1 7734 0.956 -3.669 -2.751 + 475TIP3 H2 7735 1.015 -3.801 -2.709 + 476TIP3 OH2 7736 -0.296 -3.040 -2.865 + 476TIP3 H1 7737 -0.269 -3.088 -2.784 + 476TIP3 H2 7738 -0.368 -3.097 -2.900 + 477TIP3 OH2 7739 0.022 -4.216 -3.277 + 477TIP3 H1 7740 -0.061 -4.244 -3.319 + 477TIP3 H2 7741 -0.007 -4.137 -3.229 + 478TIP3 OH2 7742 0.483 -4.260 -2.915 + 478TIP3 H1 7743 0.498 -4.309 -2.833 + 478TIP3 H2 7744 0.389 -4.277 -2.929 + 479TIP3 OH2 7745 0.779 -3.863 -2.873 + 479TIP3 H1 7746 0.719 -3.875 -2.797 + 479TIP3 H2 7747 0.772 -3.768 -2.892 + 480TIP3 OH2 7748 0.957 -3.386 -4.253 + 480TIP3 H1 7749 0.912 -3.403 -4.337 + 480TIP3 H2 7750 0.987 -3.295 -4.270 + 481TIP3 OH2 7751 0.442 -3.997 -4.213 + 481TIP3 H1 7752 0.387 -3.995 -4.132 + 481TIP3 H2 7753 0.394 -4.065 -4.262 + 482TIP3 OH2 7754 0.005 -3.718 -3.146 + 482TIP3 H1 7755 -0.060 -3.703 -3.076 + 482TIP3 H2 7756 0.003 -3.636 -3.197 + 483TIP3 OH2 7757 0.570 -3.654 -3.785 + 483TIP3 H1 7758 0.528 -3.572 -3.818 + 483TIP3 H2 7759 0.632 -3.674 -3.856 + 484TIP3 OH2 7760 0.483 -3.632 -2.649 + 484TIP3 H1 7761 0.433 -3.707 -2.611 + 484TIP3 H2 7762 0.570 -3.643 -2.606 + 485TIP3 OH2 7763 0.651 -3.711 -3.504 + 485TIP3 H1 7764 0.621 -3.654 -3.578 + 485TIP3 H2 7765 0.669 -3.793 -3.554 + 486TIP3 OH2 7766 -0.259 -3.691 -2.972 + 486TIP3 H1 7767 -0.221 -3.667 -2.887 + 486TIP3 H2 7768 -0.296 -3.779 -2.951 + 487TIP3 OH2 7769 0.117 -3.958 -4.312 + 487TIP3 H1 7770 0.089 -3.984 -4.223 + 487TIP3 H2 7771 0.040 -3.908 -4.344 + 488TIP3 OH2 7772 -0.566 -3.950 -3.601 + 488TIP3 H1 7773 -0.512 -3.962 -3.521 + 488TIP3 H2 7774 -0.517 -3.997 -3.670 + 489TIP3 OH2 7775 -0.424 -3.917 -4.047 + 489TIP3 H1 7776 -0.354 -3.868 -4.093 + 489TIP3 H2 7777 -0.481 -3.845 -4.014 + 490TIP3 OH2 7778 0.560 -3.543 -3.057 + 490TIP3 H1 7779 0.603 -3.615 -3.110 + 490TIP3 H2 7780 0.527 -3.592 -2.981 + 491TIP3 OH2 7781 0.255 -3.967 -3.564 + 491TIP3 H1 7782 0.169 -3.925 -3.546 + 491TIP3 H2 7783 0.293 -3.975 -3.476 + 492TIP3 OH2 7784 -0.241 -3.799 -3.736 + 492TIP3 H1 7785 -0.336 -3.808 -3.724 + 492TIP3 H2 7786 -0.204 -3.889 -3.728 + 493TIP3 OH2 7787 0.087 -3.802 -3.933 + 493TIP3 H1 7788 0.168 -3.781 -3.884 + 493TIP3 H2 7789 0.067 -3.722 -3.982 + 494TIP3 OH2 7790 0.715 -4.031 -3.254 + 494TIP3 H1 7791 0.650 -4.035 -3.182 + 494TIP3 H2 7792 0.662 -4.065 -3.327 + 495TIP3 OH2 7793 -0.050 -3.663 -4.166 + 495TIP3 H1 7794 -0.099 -3.731 -4.215 + 495TIP3 H2 7795 0.035 -3.660 -4.212 + 496TIP3 OH2 7796 1.018 -2.454 -2.589 + 496TIP3 H1 7797 1.043 -2.409 -2.672 + 496TIP3 H2 7798 1.091 -2.426 -2.530 + 497TIP3 OH2 7799 -0.189 -3.194 -2.648 + 497TIP3 H1 7800 -0.121 -3.187 -2.577 + 497TIP3 H2 7801 -0.269 -3.196 -2.592 + 498TIP3 OH2 7802 0.388 -3.677 -3.374 + 498TIP3 H1 7803 0.445 -3.728 -3.431 + 498TIP3 H2 7804 0.354 -3.743 -3.311 + 499TIP3 OH2 7805 -0.100 -4.056 -3.730 + 499TIP3 H1 7806 -0.139 -4.144 -3.730 + 499TIP3 H2 7807 -0.018 -4.068 -3.779 + 500TIP3 OH2 7808 0.279 -3.845 -3.156 + 500TIP3 H1 7809 0.202 -3.785 -3.152 + 500TIP3 H2 7810 0.329 -3.820 -3.076 + 501TIP3 OH2 7811 0.289 -3.209 -3.957 + 501TIP3 H1 7812 0.215 -3.261 -3.992 + 501TIP3 H2 7813 0.273 -3.212 -3.860 + 502TIP3 OH2 7814 1.016 -3.293 -3.087 + 502TIP3 H1 7815 1.065 -3.239 -3.152 + 502TIP3 H2 7816 0.930 -3.305 -3.132 + 503TIP3 OH2 7817 0.711 -3.928 -4.193 + 503TIP3 H1 7818 0.614 -3.938 -4.186 + 503TIP3 H2 7819 0.733 -3.859 -4.127 + 504TIP3 OH2 7820 0.454 -3.210 -2.830 + 504TIP3 H1 7821 0.431 -3.241 -2.741 + 504TIP3 H2 7822 0.428 -3.116 -2.827 + 505TIP3 OH2 7823 0.771 -3.750 -3.990 + 505TIP3 H1 7824 0.855 -3.766 -3.944 + 505TIP3 H2 7825 0.785 -3.661 -4.029 + 506TIP3 OH2 7826 0.538 -3.076 -4.070 + 506TIP3 H1 7827 0.510 -2.987 -4.038 + 506TIP3 H2 7828 0.462 -3.129 -4.041 + 507TIP3 OH2 7829 -0.469 -3.443 -2.850 + 507TIP3 H1 7830 -0.451 -3.487 -2.765 + 507TIP3 H2 7831 -0.525 -3.507 -2.896 + 508TIP3 OH2 7832 0.230 -3.493 -2.657 + 508TIP3 H1 7833 0.202 -3.516 -2.747 + 508TIP3 H2 7834 0.323 -3.521 -2.659 + 509TIP3 OH2 7835 0.684 -2.951 -2.882 + 509TIP3 H1 7836 0.587 -2.941 -2.887 + 509TIP3 H2 7837 0.701 -2.924 -2.790 + 510TIP3 OH2 7838 1.243 -3.738 -4.002 + 510TIP3 H1 7839 1.177 -3.756 -4.072 + 510TIP3 H2 7840 1.254 -3.643 -4.017 + 511TIP3 OH2 7841 1.282 -3.141 -2.724 + 511TIP3 H1 7842 1.188 -3.119 -2.742 + 511TIP3 H2 7843 1.315 -3.158 -2.814 + 512TIP3 OH2 7844 1.068 -2.881 -3.990 + 512TIP3 H1 7845 1.036 -2.957 -3.940 + 512TIP3 H2 7846 1.094 -2.921 -4.075 + 513TIP3 OH2 7847 0.781 -3.350 -3.257 + 513TIP3 H1 7848 0.688 -3.366 -3.281 + 513TIP3 H2 7849 0.825 -3.423 -3.305 + 514TIP3 OH2 7850 0.042 -2.947 -3.654 + 514TIP3 H1 7851 0.092 -2.864 -3.663 + 514TIP3 H2 7852 -0.047 -2.917 -3.677 + 515TIP3 OH2 7853 -0.363 -3.407 -4.243 + 515TIP3 H1 7854 -0.304 -3.379 -4.170 + 515TIP3 H2 7855 -0.448 -3.413 -4.195 + 516TIP3 OH2 7856 0.208 -3.190 -3.686 + 516TIP3 H1 7857 0.179 -3.098 -3.673 + 516TIP3 H2 7858 0.135 -3.240 -3.647 + 517TIP3 OH2 7859 0.245 -2.747 -3.056 + 517TIP3 H1 7860 0.301 -2.672 -3.082 + 517TIP3 H2 7861 0.306 -2.797 -2.999 + 518TIP3 OH2 7862 0.089 -2.652 -3.734 + 518TIP3 H1 7863 -0.006 -2.636 -3.724 + 518TIP3 H2 7864 0.126 -2.566 -3.708 + 519TIP3 OH2 7865 0.586 -3.172 -3.099 + 519TIP3 H1 7866 0.558 -3.200 -3.010 + 519TIP3 H2 7867 0.659 -3.233 -3.116 + 520TIP3 OH2 7868 0.796 -3.029 -4.200 + 520TIP3 H1 7869 0.852 -3.072 -4.133 + 520TIP3 H2 7870 0.709 -3.048 -4.160 + 521TIP3 OH2 7871 0.880 -2.715 -2.859 + 521TIP3 H1 7872 0.804 -2.759 -2.902 + 521TIP3 H2 7873 0.892 -2.635 -2.913 + 522TIP3 OH2 7874 1.293 -2.598 -4.160 + 522TIP3 H1 7875 1.360 -2.528 -4.145 + 522TIP3 H2 7876 1.210 -2.550 -4.140 + 523TIP3 OH2 7877 -0.332 -3.960 -2.896 + 523TIP3 H1 7878 -0.425 -3.943 -2.924 + 523TIP3 H2 7879 -0.346 -4.046 -2.850 + 524TIP3 OH2 7880 0.899 -3.182 -3.969 + 524TIP3 H1 7881 0.873 -3.253 -3.907 + 524TIP3 H2 7882 0.997 -3.185 -3.961 + 525TIP3 OH2 7883 -0.356 -2.805 -3.051 + 525TIP3 H1 7884 -0.329 -2.895 -3.026 + 525TIP3 H2 7885 -0.338 -2.758 -2.968 + 526TIP3 OH2 7886 0.247 -2.939 -4.337 + 526TIP3 H1 7887 0.289 -3.023 -4.364 + 526TIP3 H2 7888 0.200 -2.967 -4.256 + 527TIP3 OH2 7889 0.104 -2.988 -4.075 + 527TIP3 H1 7890 0.160 -3.039 -4.015 + 527TIP3 H2 7891 0.125 -2.896 -4.049 + 528TIP3 OH2 7892 -0.209 -3.251 -4.043 + 528TIP3 H1 7893 -0.282 -3.215 -3.990 + 528TIP3 H2 7894 -0.159 -3.170 -4.064 + 529TIP3 OH2 7895 0.551 -4.004 -3.022 + 529TIP3 H1 7896 0.619 -3.982 -2.957 + 529TIP3 H2 7897 0.519 -4.091 -2.992 + 530TIP3 OH2 7898 0.640 -4.050 -3.923 + 530TIP3 H1 7899 0.656 -3.985 -3.993 + 530TIP3 H2 7900 0.670 -4.002 -3.844 + 531TIP3 OH2 7901 0.399 -2.827 -4.030 + 531TIP3 H1 7902 0.325 -2.772 -4.000 + 531TIP3 H2 7903 0.456 -2.761 -4.071 + 532TIP3 OH2 7904 0.364 -3.855 -3.805 + 532TIP3 H1 7905 0.438 -3.793 -3.788 + 532TIP3 H2 7906 0.327 -3.868 -3.716 + 533TIP3 OH2 7907 0.400 -3.759 -2.899 + 533TIP3 H1 7908 0.413 -3.711 -2.815 + 533TIP3 H2 7909 0.455 -3.837 -2.887 + 534TIP3 OH2 7910 0.440 -4.166 -3.714 + 534TIP3 H1 7911 0.409 -4.090 -3.662 + 534TIP3 H2 7912 0.496 -4.124 -3.782 + 535TIP3 OH2 7913 0.117 -2.706 -4.026 + 535TIP3 H1 7914 0.127 -2.621 -4.074 + 535TIP3 H2 7915 0.109 -2.677 -3.933 + 536TIP3 OH2 7916 -0.011 -4.035 -4.057 + 536TIP3 H1 7917 -0.008 -3.953 -4.003 + 536TIP3 H2 7918 0.075 -4.074 -4.030 + 537TIP3 OH2 7919 1.041 -3.963 -2.819 + 537TIP3 H1 7920 0.944 -3.952 -2.826 + 537TIP3 H2 7921 1.059 -3.990 -2.910 + 538TIP3 OH2 7922 0.882 -3.574 -3.410 + 538TIP3 H1 7923 0.798 -3.619 -3.434 + 538TIP3 H2 7924 0.930 -3.646 -3.362 + 539TIP3 OH2 7925 -0.166 -2.955 -4.178 + 539TIP3 H1 7926 -0.097 -2.915 -4.123 + 539TIP3 H2 7927 -0.112 -3.020 -4.227 + 540TIP3 OH2 7928 -0.336 -3.733 -4.271 + 540TIP3 H1 7929 -0.327 -3.644 -4.232 + 540TIP3 H2 7930 -0.431 -3.744 -4.282 + 541TIP3 OH2 7931 0.984 -2.690 -3.272 + 541TIP3 H1 7932 0.967 -2.606 -3.319 + 541TIP3 H2 7933 1.076 -2.677 -3.244 + 542TIP3 OH2 7934 -0.338 -4.243 -3.357 + 542TIP3 H1 7935 -0.294 -4.242 -3.443 + 542TIP3 H2 7936 -0.314 -4.333 -3.328 + 543TIP3 OH2 7937 -0.368 -2.888 -3.746 + 543TIP3 H1 7938 -0.446 -2.836 -3.724 + 543TIP3 H2 7939 -0.328 -2.835 -3.816 + 544TIP3 OH2 7940 -0.425 -2.599 -2.629 + 544TIP3 H1 7941 -0.368 -2.626 -2.555 + 544TIP3 H2 7942 -0.464 -2.684 -2.656 + 545TIP3 OH2 7943 0.036 -2.695 -2.449 + 545TIP3 H1 7944 0.112 -2.752 -2.428 + 545TIP3 H2 7945 0.021 -2.719 -2.542 + 546TIP3 OH2 7946 0.468 -2.757 -4.330 + 546TIP3 H1 7947 0.387 -2.811 -4.326 + 546TIP3 H2 7948 0.532 -2.826 -4.356 + 547TIP3 OH2 7949 0.691 -2.865 -2.592 + 547TIP3 H1 7950 0.654 -2.947 -2.554 + 547TIP3 H2 7951 0.761 -2.842 -2.528 + 548TIP3 OH2 7952 0.867 -2.822 4.283 + 548TIP3 H1 7953 0.856 -2.868 4.368 + 548TIP3 H2 7954 0.958 -2.791 4.285 + 549TIP3 OH2 7955 -0.429 -3.236 -2.515 + 549TIP3 H1 7956 -0.420 -3.326 -2.549 + 549TIP3 H2 7957 -0.506 -3.205 -2.566 + 550TIP3 OH2 7958 -0.047 -3.187 -4.311 + 550TIP3 H1 7959 -0.001 -3.244 -4.247 + 550TIP3 H2 7960 0.022 -3.175 -4.380 + 551TIP3 OH2 7961 0.228 -3.217 -2.581 + 551TIP3 H1 7962 0.204 -3.184 -2.669 + 551TIP3 H2 7963 0.240 -3.312 -2.596 + 552TIP3 OH2 7964 0.527 -3.075 -4.347 + 552TIP3 H1 7965 0.542 -3.065 -4.251 + 552TIP3 H2 7966 0.590 -3.145 -4.371 + 553TIP3 OH2 7967 0.769 -3.253 -2.844 + 553TIP3 H1 7968 0.849 -3.201 -2.862 + 553TIP3 H2 7969 0.701 -3.184 -2.846 + 554TIP3 OH2 7970 -0.343 -3.521 -2.601 + 554TIP3 H1 7971 -0.269 -3.585 -2.601 + 554TIP3 H2 7972 -0.350 -3.503 -2.506 + 555TIP3 OH2 7973 0.098 -3.386 -4.084 + 555TIP3 H1 7974 0.047 -3.439 -4.022 + 555TIP3 H2 7975 0.133 -3.454 -4.144 + 556TIP3 OH2 7976 0.017 -3.611 -2.861 + 556TIP3 H1 7977 -0.027 -3.529 -2.833 + 556TIP3 H2 7978 0.088 -3.577 -2.919 + 557TIP3 OH2 7979 0.215 -3.566 -4.281 + 557TIP3 H1 7980 0.225 -3.597 -4.373 + 557TIP3 H2 7981 0.309 -3.572 -4.252 + 558TIP3 OH2 7982 0.551 -3.338 -2.502 + 558TIP3 H1 7983 0.642 -3.356 -2.530 + 558TIP3 H2 7984 0.527 -3.421 -2.458 + 559TIP3 OH2 7985 0.079 -3.880 -2.745 + 559TIP3 H1 7986 0.089 -3.946 -2.816 + 559TIP3 H2 7987 0.061 -3.799 -2.796 + 560TIP3 OH2 7988 0.119 -4.036 -3.003 + 560TIP3 H1 7989 0.172 -3.983 -3.065 + 560TIP3 H2 7990 0.028 -4.025 -3.039 + 561TIP3 OH2 7991 0.265 -3.489 -2.956 + 561TIP3 H1 7992 0.351 -3.499 -3.001 + 561TIP3 H2 7993 0.239 -3.400 -2.986 + 562TIP3 OH2 7994 0.726 -3.694 -2.480 + 562TIP3 H1 7995 0.747 -3.787 -2.461 + 562TIP3 H2 7996 0.815 -3.655 -2.481 + 563TIP3 OH2 7997 0.824 -3.415 -2.630 + 563TIP3 H1 7998 0.790 -3.354 -2.698 + 563TIP3 H2 7999 0.914 -3.431 -2.666 + 564TIP3 OH2 8000 -0.099 -3.695 -2.564 + 564TIP3 H1 8001 -0.150 -3.778 -2.562 + 564TIP3 H2 8002 -0.017 -3.724 -2.607 + 565TIP3 OH2 8003 0.173 -4.276 -2.872 + 565TIP3 H1 8004 0.175 -4.188 -2.914 + 565TIP3 H2 8005 0.096 -4.315 -2.917 + 566TIP3 OH2 8006 0.314 -3.843 -2.585 + 566TIP3 H1 8007 0.284 -3.871 -2.497 + 566TIP3 H2 8008 0.234 -3.864 -2.637 + 567TIP3 OH2 8009 0.575 -3.944 -2.686 + 567TIP3 H1 8010 0.485 -3.931 -2.650 + 567TIP3 H2 8011 0.611 -4.010 -2.624 + 568TIP3 OH2 8012 0.747 -4.136 -2.517 + 568TIP3 H1 8013 0.729 -4.223 -2.479 + 568TIP3 H2 8014 0.731 -4.076 -2.442 + 569TIP3 OH2 8015 -0.220 -3.958 -2.575 + 569TIP3 H1 8016 -0.244 -4.020 -2.646 + 569TIP3 H2 8017 -0.263 -3.999 -2.498 + 570TIP3 OH2 8018 0.276 -4.146 -2.476 + 570TIP3 H1 8019 0.255 -4.229 -2.522 + 570TIP3 H2 8020 0.190 -4.100 -2.471 + 571TIP3 OH2 8021 0.177 -2.463 -4.174 + 571TIP3 H1 8022 0.273 -2.448 -4.161 + 571TIP3 H2 8023 0.154 -2.397 -4.241 + 572TIP3 OH2 8024 -0.434 -3.062 -4.185 + 572TIP3 H1 8025 -0.351 -3.013 -4.198 + 572TIP3 H2 8026 -0.467 -3.079 -4.275 + 573TIP3 OH2 8027 -0.534 -2.503 -3.721 + 573TIP3 H1 8028 -0.607 -2.537 -3.776 + 573TIP3 H2 8029 -0.530 -2.569 -3.650 + 574TIP3 OH2 8030 -0.497 -2.699 -3.520 + 574TIP3 H1 8031 -0.529 -2.785 -3.488 + 574TIP3 H2 8032 -0.464 -2.663 -3.437 + 575TIP3 OH2 8033 1.257 -2.578 -3.221 + 575TIP3 H1 8034 1.267 -2.569 -3.125 + 575TIP3 H2 8035 1.340 -2.539 -3.251 + 576TIP3 OH2 8036 1.243 -2.627 -2.931 + 576TIP3 H1 8037 1.194 -2.703 -2.967 + 576TIP3 H2 8038 1.301 -2.671 -2.867 + 577TIP3 OH2 8039 1.045 -3.085 -2.503 + 577TIP3 H1 8040 0.957 -3.077 -2.463 + 577TIP3 H2 8041 1.090 -3.005 -2.471 + 578TIP3 OH2 8042 1.185 -3.202 -3.930 + 578TIP3 H1 8043 1.275 -3.166 -3.916 + 578TIP3 H2 8044 1.180 -3.265 -3.856 + 579TIP3 OH2 8045 1.231 -3.402 -3.732 + 579TIP3 H1 8046 1.163 -3.456 -3.687 + 579TIP3 H2 8047 1.298 -3.388 -3.663 + 580TIP3 OH2 8048 1.203 -3.149 -3.234 + 580TIP3 H1 8049 1.266 -3.197 -3.289 + 580TIP3 H2 8050 1.217 -3.057 -3.264 + 581TIP3 OH2 8051 1.075 -2.858 -3.010 + 581TIP3 H1 8052 1.003 -2.817 -2.959 + 581TIP3 H2 8053 1.028 -2.894 -3.087 + 582TIP3 OH2 8054 1.258 -3.434 -4.109 + 582TIP3 H1 8055 1.196 -3.403 -4.176 + 582TIP3 H2 8056 1.241 -3.368 -4.039 + 583TIP3 OH2 8057 1.077 -3.696 -4.219 + 583TIP3 H1 8058 1.110 -3.621 -4.270 + 583TIP3 H2 8059 1.123 -3.770 -4.261 + 584TIP3 OH2 8060 1.025 -3.585 -3.650 + 584TIP3 H1 8061 1.016 -3.680 -3.667 + 584TIP3 H2 8062 0.986 -3.576 -3.560 + 585TIP3 OH2 8063 -0.471 -3.363 -3.322 + 585TIP3 H1 8064 -0.456 -3.426 -3.393 + 585TIP3 H2 8065 -0.401 -3.388 -3.259 + 586TIP3 OH2 8066 1.085 -3.393 -2.736 + 586TIP3 H1 8067 1.159 -3.455 -2.718 + 586TIP3 H2 8068 1.132 -3.310 -2.754 + 587TIP3 OH2 8069 1.241 -3.583 -2.616 + 587TIP3 H1 8070 1.161 -3.636 -2.638 + 587TIP3 H2 8071 1.310 -3.652 -2.616 + 588TIP3 OH2 8072 1.005 -4.028 -4.340 + 588TIP3 H1 8073 1.062 -4.043 -4.264 + 588TIP3 H2 8074 0.915 -4.045 -4.307 + 589TIP3 OH2 8075 1.002 -3.826 -3.837 + 589TIP3 H1 8076 1.021 -3.922 -3.828 + 589TIP3 H2 8077 1.087 -3.794 -3.871 + 590TIP3 OH2 8078 1.034 -3.773 -3.292 + 590TIP3 H1 8079 1.132 -3.768 -3.292 + 590TIP3 H2 8080 1.018 -3.777 -3.196 + 591TIP3 OH2 8081 1.049 -3.707 -3.006 + 591TIP3 H1 8082 0.964 -3.665 -2.980 + 591TIP3 H2 8083 1.103 -3.628 -3.028 + 592TIP3 OH2 8084 -0.505 -3.835 -2.626 + 592TIP3 H1 8085 -0.413 -3.859 -2.644 + 592TIP3 H2 8086 -0.549 -3.921 -2.630 + 593TIP3 OH2 8087 1.262 -4.281 -2.430 + 593TIP3 H1 8088 1.316 -4.357 -2.454 + 593TIP3 H2 8089 1.265 -4.220 -2.507 + 594TIP3 OH2 8090 1.037 -4.097 -3.824 + 594TIP3 H1 8091 1.056 -4.148 -3.744 + 594TIP3 H2 8092 0.976 -4.158 -3.869 + 595TIP3 OH2 8093 -0.427 -3.989 -3.357 + 595TIP3 H1 8094 -0.400 -4.083 -3.347 + 595TIP3 H2 8095 -0.343 -3.945 -3.333 + 596TIP3 OH2 8096 -0.567 -3.726 -3.259 + 596TIP3 H1 8097 -0.508 -3.737 -3.335 + 596TIP3 H2 8098 -0.527 -3.653 -3.211 + 597TIP3 OH2 8099 1.244 -4.113 -2.644 + 597TIP3 H1 8100 1.159 -4.065 -2.635 + 597TIP3 H2 8101 1.233 -4.147 -2.735 + 598TIP3 OH2 8102 1.257 -4.072 -4.174 + 598TIP3 H1 8103 1.281 -4.147 -4.230 + 598TIP3 H2 8104 1.338 -4.020 -4.171 + 599TIP3 OH2 8105 -0.516 -4.097 -3.850 + 599TIP3 H1 8106 -0.610 -4.095 -3.873 + 599TIP3 H2 8107 -0.476 -4.034 -3.912 + 600TIP3 OH2 8108 0.942 -2.571 -3.642 + 600TIP3 H1 8109 0.993 -2.597 -3.720 + 600TIP3 H2 8110 1.010 -2.531 -3.586 + 601TIP3 OH2 8111 -0.541 -4.125 -3.000 + 601TIP3 H1 8112 -0.540 -4.218 -2.971 + 601TIP3 H2 8113 -0.554 -4.137 -3.095 + 602TIP3 OH2 8114 -0.316 -2.901 -2.565 + 602TIP3 H1 8115 -0.387 -2.899 -2.631 + 602TIP3 H2 8116 -0.364 -2.895 -2.482 + 603TIP3 OH2 8117 -0.031 -2.800 -3.001 + 603TIP3 H1 8118 -0.062 -2.714 -3.034 + 603TIP3 H2 8119 0.065 -2.789 -3.017 + 604TIP3 OH2 8120 0.419 -2.668 -2.698 + 604TIP3 H1 8121 0.435 -2.685 -2.604 + 604TIP3 H2 8122 0.502 -2.623 -2.724 + 605TIP3 OH2 8123 0.647 -2.523 -2.775 + 605TIP3 H1 8124 0.717 -2.586 -2.797 + 605TIP3 H2 8125 0.678 -2.490 -2.688 + 606TIP3 OH2 8126 1.108 -4.276 -2.854 + 606TIP3 H1 8127 1.056 -4.215 -2.909 + 606TIP3 H2 8128 1.126 -4.345 -2.920 + 607TIP3 OH2 8129 -0.296 -2.505 -2.966 + 607TIP3 H1 8130 -0.354 -2.440 -3.010 + 607TIP3 H2 8131 -0.327 -2.497 -2.875 + 608TIP3 OH2 8132 -0.046 -2.526 -3.112 + 608TIP3 H1 8133 -0.130 -2.505 -3.068 + 608TIP3 H2 8134 -0.040 -2.456 -3.180 + 609TIP3 OH2 8135 0.428 -2.526 -3.155 + 609TIP3 H1 8136 0.394 -2.479 -3.233 + 609TIP3 H2 8137 0.439 -2.452 -3.092 + 610TIP3 OH2 8138 0.664 -2.654 -3.064 + 610TIP3 H1 8139 0.580 -2.617 -3.096 + 610TIP3 H2 8140 0.721 -2.576 -3.064 + 611TIP3 OH2 8141 0.915 -2.482 -3.043 + 611TIP3 H1 8142 0.914 -2.386 -3.062 + 611TIP3 H2 8143 0.946 -2.516 -3.129 + 612TIP3 OH2 8144 -0.337 -2.624 -3.273 + 612TIP3 H1 8145 -0.338 -2.671 -3.186 + 612TIP3 H2 8146 -0.259 -2.666 -3.315 + 613TIP3 OH2 8147 -0.135 -2.752 -3.425 + 613TIP3 H1 8148 -0.147 -2.847 -3.401 + 613TIP3 H2 8149 -0.043 -2.735 -3.394 + 614TIP3 OH2 8150 0.139 -2.702 -3.339 + 614TIP3 H1 8151 0.162 -2.794 -3.361 + 614TIP3 H2 8152 0.149 -2.703 -3.243 + 615TIP3 OH2 8153 0.476 -4.115 -3.412 + 615TIP3 H1 8154 0.416 -4.183 -3.378 + 615TIP3 H2 8155 0.530 -4.166 -3.474 + 616TIP3 OH2 8156 0.994 -4.326 -3.360 + 616TIP3 H1 8157 1.054 -4.291 -3.428 + 616TIP3 H2 8158 0.907 -4.317 -3.402 + 617TIP3 OH2 8159 1.205 -4.228 -3.579 + 617TIP3 H1 8160 1.246 -4.245 -3.665 + 617TIP3 H2 8161 1.211 -4.132 -3.570 + 618TIP3 OH2 8162 -0.296 -4.281 -3.683 + 618TIP3 H1 8163 -0.386 -4.312 -3.699 + 618TIP3 H2 8164 -0.253 -4.359 -3.647 + 619TIP3 OH2 8165 -0.434 -4.282 -4.067 + 619TIP3 H1 8166 -0.382 -4.232 -4.133 + 619TIP3 H2 8167 -0.467 -4.211 -4.010 + 620TIP3 OH2 8168 0.171 -4.275 -3.674 + 620TIP3 H1 8169 0.259 -4.234 -3.672 + 620TIP3 H2 8170 0.150 -4.285 -3.581 + 621TIP3 OH2 8171 0.730 -4.272 -3.517 + 621TIP3 H1 8172 0.722 -4.270 -3.613 + 621TIP3 H2 8173 0.686 -4.359 -3.498 + 622TIP3 OH2 8174 0.826 -4.274 -3.932 + 622TIP3 H1 8175 0.748 -4.216 -3.946 + 622TIP3 H2 8176 0.785 -4.356 -3.900 + 623TIP3 OH2 8177 -0.401 -2.697 -3.966 + 623TIP3 H1 8178 -0.475 -2.697 -4.030 + 623TIP3 H2 8179 -0.402 -2.604 -3.940 + 624TIP3 OH2 8180 -0.238 -4.120 -4.222 + 624TIP3 H1 8181 -0.175 -4.163 -4.281 + 624TIP3 H2 8182 -0.178 -4.063 -4.170 + 625TIP3 OH2 8183 0.275 -4.058 -3.984 + 625TIP3 H1 8184 0.294 -4.144 -3.942 + 625TIP3 H2 8185 0.300 -3.994 -3.914 + 626TIP3 OH2 8186 0.460 -2.530 -4.146 + 626TIP3 H1 8187 0.557 -2.515 -4.137 + 626TIP3 H2 8188 0.460 -2.591 -4.222 + 627TIP3 OH2 8189 1.138 -2.613 -3.884 + 627TIP3 H1 8190 1.108 -2.696 -3.927 + 627TIP3 H2 8191 1.115 -2.546 -3.951 + 628TIP3 OH2 8192 -0.330 -4.177 -2.732 + 628TIP3 H1 8193 -0.376 -4.256 -2.700 + 628TIP3 H2 8194 -0.242 -4.216 -2.745 + 629TIP3 OH2 8195 -0.038 -4.278 -2.467 + 629TIP3 H1 8196 0.049 -4.304 -2.506 + 629TIP3 H2 8197 -0.063 -4.358 -2.420 + 630TIP3 OH2 8198 -0.207 -2.589 -4.231 + 630TIP3 H1 8199 -0.245 -2.561 -4.147 + 630TIP3 H2 8200 -0.136 -2.648 -4.205 + 631TIP3 OH2 8201 1.077 -2.734 -2.641 + 631TIP3 H1 8202 1.003 -2.752 -2.701 + 631TIP3 H2 8203 1.061 -2.640 -2.621 + 632TIP3 OH2 8204 2.497 -3.368 -3.628 + 632TIP3 H1 8205 2.497 -3.272 -3.614 + 632TIP3 H2 8206 2.418 -3.379 -3.683 + 633TIP3 OH2 8207 2.382 -3.422 -3.321 + 633TIP3 H1 8208 2.381 -3.477 -3.240 + 633TIP3 H2 8209 2.353 -3.486 -3.388 + 634TIP3 OH2 8210 1.631 -3.464 -3.154 + 634TIP3 H1 8211 1.628 -3.539 -3.091 + 634TIP3 H2 8212 1.699 -3.409 -3.113 + 635TIP3 OH2 8213 2.748 -3.149 -3.488 + 635TIP3 H1 8214 2.713 -3.219 -3.432 + 635TIP3 H2 8215 2.782 -3.087 -3.422 + 636TIP3 OH2 8216 1.696 -2.998 -3.306 + 636TIP3 H1 8217 1.671 -3.091 -3.329 + 636TIP3 H2 8218 1.788 -3.013 -3.279 + 637TIP3 OH2 8219 1.397 -3.659 -3.765 + 637TIP3 H1 8220 1.354 -3.573 -3.751 + 637TIP3 H2 8221 1.324 -3.711 -3.802 + 638TIP3 OH2 8222 1.476 -3.414 -3.579 + 638TIP3 H1 8223 1.490 -3.497 -3.529 + 638TIP3 H2 8224 1.560 -3.405 -3.625 + 639TIP3 OH2 8225 2.456 -2.612 -3.432 + 639TIP3 H1 8226 2.514 -2.684 -3.464 + 639TIP3 H2 8227 2.428 -2.646 -3.346 + 640TIP3 OH2 8228 2.231 -3.171 -3.265 + 640TIP3 H1 8229 2.264 -3.244 -3.320 + 640TIP3 H2 8230 2.311 -3.155 -3.212 + 641TIP3 OH2 8231 3.086 -4.017 -3.207 + 641TIP3 H1 8232 3.119 -3.972 -3.128 + 641TIP3 H2 8233 3.151 -3.987 -3.273 + 642TIP3 OH2 8234 2.559 -3.740 -3.211 + 642TIP3 H1 8235 2.579 -3.836 -3.210 + 642TIP3 H2 8236 2.550 -3.724 -3.307 + 643TIP3 OH2 8237 1.856 -3.941 -3.503 + 643TIP3 H1 8238 1.871 -3.856 -3.548 + 643TIP3 H2 8239 1.821 -3.994 -3.577 + 644TIP3 OH2 8240 2.644 -3.924 -3.672 + 644TIP3 H1 8241 2.703 -3.967 -3.607 + 644TIP3 H2 8242 2.708 -3.878 -3.728 + 645TIP3 OH2 8243 1.528 -3.661 -3.455 + 645TIP3 H1 8244 1.586 -3.711 -3.396 + 645TIP3 H2 8245 1.533 -3.713 -3.537 + 646TIP3 OH2 8246 2.066 -3.525 -3.510 + 646TIP3 H1 8247 2.135 -3.580 -3.469 + 646TIP3 H2 8248 2.014 -3.592 -3.558 + 647TIP3 OH2 8249 3.180 -3.848 -2.941 + 647TIP3 H1 8250 3.105 -3.796 -2.976 + 647TIP3 H2 8251 3.141 -3.889 -2.864 + 648TIP3 OH2 8252 1.737 -4.056 -3.087 + 648TIP3 H1 8253 1.702 -4.001 -3.159 + 648TIP3 H2 8254 1.670 -4.037 -3.018 + 649TIP3 OH2 8255 2.486 -3.083 -3.750 + 649TIP3 H1 8256 2.452 -3.104 -3.838 + 649TIP3 H2 8257 2.443 -2.998 -3.731 + 650TIP3 OH2 8258 2.031 -3.270 -3.077 + 650TIP3 H1 8259 1.957 -3.211 -3.050 + 650TIP3 H2 8260 2.092 -3.207 -3.119 + 651TIP3 OH2 8261 2.833 -4.013 -3.467 + 651TIP3 H1 8262 2.785 -4.060 -3.398 + 651TIP3 H2 8263 2.885 -3.950 -3.415 + 652TIP3 OH2 8264 1.698 -3.855 -3.293 + 652TIP3 H1 8265 1.760 -3.795 -3.249 + 652TIP3 H2 8266 1.755 -3.890 -3.365 + 653TIP3 OH2 8267 1.829 -3.083 -3.006 + 653TIP3 H1 8268 1.826 -2.990 -3.033 + 653TIP3 H2 8269 1.743 -3.089 -2.960 + 654TIP3 OH2 8270 1.462 -3.112 -3.919 + 654TIP3 H1 8271 1.440 -3.069 -4.003 + 654TIP3 H2 8272 1.476 -3.038 -3.857 + 655TIP3 OH2 8273 2.805 -2.967 -3.239 + 655TIP3 H1 8274 2.709 -2.953 -3.237 + 655TIP3 H2 8275 2.836 -2.882 -3.275 + 656TIP3 OH2 8276 2.849 -4.110 -3.066 + 656TIP3 H1 8277 2.768 -4.078 -3.109 + 656TIP3 H2 8278 2.915 -4.097 -3.136 + 657TIP3 OH2 8279 2.159 4.381 -3.365 + 657TIP3 H1 8280 2.154 4.286 -3.353 + 657TIP3 H2 8281 2.072 4.413 -3.332 + 658TIP3 OH2 8282 2.636 -2.772 -3.584 + 658TIP3 H1 8283 2.684 -2.852 -3.614 + 658TIP3 H2 8284 2.706 -2.705 -3.592 + 659TIP3 OH2 8285 2.779 -2.985 -3.719 + 659TIP3 H1 8286 2.730 -3.033 -3.787 + 659TIP3 H2 8287 2.777 -3.050 -3.646 + 660TIP3 OH2 8288 2.934 -3.105 -2.871 + 660TIP3 H1 8289 2.925 -3.170 -2.943 + 660TIP3 H2 8290 2.949 -3.022 -2.920 + 661TIP3 OH2 8291 2.364 -3.420 -3.907 + 661TIP3 H1 8292 2.298 -3.355 -3.938 + 661TIP3 H2 8293 2.437 -3.405 -3.968 + 662TIP3 OH2 8294 2.385 -3.590 -4.213 + 662TIP3 H1 8295 2.448 -3.562 -4.145 + 662TIP3 H2 8296 2.441 -3.652 -4.265 + 663TIP3 OH2 8297 3.110 -3.489 -3.077 + 663TIP3 H1 8298 3.039 -3.422 -3.069 + 663TIP3 H2 8299 3.160 -3.454 -3.154 + 664TIP3 OH2 8300 2.711 -3.417 -3.795 + 664TIP3 H1 8301 2.644 -3.395 -3.727 + 664TIP3 H2 8302 2.774 -3.470 -3.742 + 665TIP3 OH2 8303 2.697 -3.562 -2.910 + 665TIP3 H1 8304 2.703 -3.481 -2.857 + 665TIP3 H2 8305 2.632 -3.532 -2.976 + 666TIP3 OH2 8306 1.873 -3.337 -3.617 + 666TIP3 H1 8307 1.842 -3.381 -3.698 + 666TIP3 H2 8308 1.937 -3.402 -3.582 + 667TIP3 OH2 8309 2.010 -2.995 -3.343 + 667TIP3 H1 8310 1.998 -3.038 -3.429 + 667TIP3 H2 8311 2.088 -3.042 -3.309 + 668TIP3 OH2 8312 1.933 -3.458 -3.267 + 668TIP3 H1 8313 1.990 -3.452 -3.345 + 668TIP3 H2 8314 1.970 -3.389 -3.208 + 669TIP3 OH2 8315 2.523 -2.902 -3.208 + 669TIP3 H1 8316 2.530 -2.838 -3.135 + 669TIP3 H2 8317 2.503 -2.986 -3.163 + 670TIP3 OH2 8318 2.015 -3.025 -2.784 + 670TIP3 H1 8319 1.964 -2.958 -2.734 + 670TIP3 H2 8320 1.950 -3.050 -2.852 + 671TIP3 OH2 8321 2.622 -3.469 -4.057 + 671TIP3 H1 8322 2.661 -3.443 -3.971 + 671TIP3 H2 8323 2.684 -3.425 -4.119 + 672TIP3 OH2 8324 1.709 -3.385 -2.872 + 672TIP3 H1 8325 1.714 -3.327 -2.793 + 672TIP3 H2 8326 1.612 -3.398 -2.879 + 673TIP3 OH2 8327 2.351 -2.810 -3.694 + 673TIP3 H1 8328 2.404 -2.784 -3.618 + 673TIP3 H2 8329 2.305 -2.728 -3.718 + 674TIP3 OH2 8330 1.826 -2.809 -2.702 + 674TIP3 H1 8331 1.812 -2.804 -2.798 + 674TIP3 H2 8332 1.737 -2.833 -2.668 + 675TIP3 OH2 8333 2.940 -4.335 -4.128 + 675TIP3 H1 8334 2.892 -4.332 -4.043 + 675TIP3 H2 8335 3.006 -4.266 -4.112 + 676TIP3 OH2 8336 1.767 -3.464 -3.865 + 676TIP3 H1 8337 1.741 -3.387 -3.919 + 676TIP3 H2 8338 1.697 -3.527 -3.885 + 677TIP3 OH2 8339 3.069 -2.882 -4.246 + 677TIP3 H1 8340 3.095 -2.794 -4.217 + 677TIP3 H2 8341 3.151 -2.933 -4.237 + 678TIP3 OH2 8342 1.371 -3.196 -2.990 + 678TIP3 H1 8343 1.326 -3.197 -3.077 + 678TIP3 H2 8344 1.383 -3.291 -2.972 + 679TIP3 OH2 8345 1.376 -2.902 -3.298 + 679TIP3 H1 8346 1.468 -2.932 -3.290 + 679TIP3 H2 8347 1.369 -2.842 -3.222 + 680TIP3 OH2 8348 3.215 -2.840 -2.719 + 680TIP3 H1 8349 3.206 -2.934 -2.741 + 680TIP3 H2 8350 3.123 -2.819 -2.690 + 681TIP3 OH2 8351 2.279 -2.920 -2.840 + 681TIP3 H1 8352 2.287 -2.838 -2.787 + 681TIP3 H2 8353 2.189 -2.950 -2.816 + 682TIP3 OH2 8354 2.309 -2.539 -3.846 + 682TIP3 H1 8355 2.308 -2.528 -3.943 + 682TIP3 H2 8356 2.316 -2.448 -3.814 + 683TIP3 OH2 8357 1.687 -2.625 -3.680 + 683TIP3 H1 8358 1.705 -2.669 -3.594 + 683TIP3 H2 8359 1.603 -2.666 -3.703 + 684TIP3 OH2 8360 2.619 -2.567 -4.107 + 684TIP3 H1 8361 2.673 -2.608 -4.175 + 684TIP3 H2 8362 2.627 -2.628 -4.031 + 685TIP3 OH2 8363 2.581 -2.665 -3.853 + 685TIP3 H1 8364 2.489 -2.642 -3.831 + 685TIP3 H2 8365 2.602 -2.726 -3.781 + 686TIP3 OH2 8366 2.894 -3.709 -2.679 + 686TIP3 H1 8367 2.842 -3.668 -2.750 + 686TIP3 H2 8368 2.900 -3.801 -2.711 + 687TIP3 OH2 8369 1.590 -3.042 -2.867 + 687TIP3 H1 8370 1.617 -3.087 -2.784 + 687TIP3 H2 8371 1.516 -3.096 -2.898 + 688TIP3 OH2 8372 1.912 -4.219 -3.274 + 688TIP3 H1 8373 1.830 -4.246 -3.318 + 688TIP3 H2 8374 1.883 -4.137 -3.231 + 689TIP3 OH2 8375 2.367 -4.262 -2.916 + 689TIP3 H1 8376 2.384 -4.310 -2.834 + 689TIP3 H2 8377 2.272 -4.277 -2.927 + 690TIP3 OH2 8378 2.665 -3.863 -2.873 + 690TIP3 H1 8379 2.604 -3.874 -2.797 + 690TIP3 H2 8380 2.658 -3.768 -2.892 + 691TIP3 OH2 8381 2.836 -3.385 -4.252 + 691TIP3 H1 8382 2.800 -3.396 -4.341 + 691TIP3 H2 8383 2.876 -3.297 -4.261 + 692TIP3 OH2 8384 2.328 -3.998 -4.214 + 692TIP3 H1 8385 2.273 -3.995 -4.133 + 692TIP3 H2 8386 2.278 -4.063 -4.264 + 693TIP3 OH2 8387 1.895 -3.716 -3.147 + 693TIP3 H1 8388 1.836 -3.704 -3.072 + 693TIP3 H2 8389 1.902 -3.624 -3.183 + 694TIP3 OH2 8390 1.889 -3.708 -3.659 + 694TIP3 H1 8391 1.793 -3.719 -3.674 + 694TIP3 H2 8392 1.923 -3.727 -3.749 + 695TIP3 OH2 8393 2.456 -3.655 -3.786 + 695TIP3 H1 8394 2.416 -3.570 -3.817 + 695TIP3 H2 8395 2.522 -3.671 -3.857 + 696TIP3 OH2 8396 2.370 -3.633 -2.650 + 696TIP3 H1 8397 2.318 -3.705 -2.611 + 696TIP3 H2 8398 2.456 -3.643 -2.605 + 697TIP3 OH2 8399 2.536 -3.712 -3.505 + 697TIP3 H1 8400 2.508 -3.653 -3.578 + 697TIP3 H2 8401 2.556 -3.793 -3.556 + 698TIP3 OH2 8402 1.633 -3.697 -2.966 + 698TIP3 H1 8403 1.656 -3.668 -2.877 + 698TIP3 H2 8404 1.592 -3.784 -2.947 + 699TIP3 OH2 8405 2.005 -3.958 -4.315 + 699TIP3 H1 8406 1.973 -3.985 -4.227 + 699TIP3 H2 8407 1.928 -3.906 -4.347 + 700TIP3 OH2 8408 1.316 -3.946 -3.605 + 700TIP3 H1 8409 1.368 -3.957 -3.523 + 700TIP3 H2 8410 1.365 -3.997 -3.670 + 701TIP3 OH2 8411 1.469 -3.911 -4.039 + 701TIP3 H1 8412 1.526 -3.860 -4.100 + 701TIP3 H2 8413 1.402 -3.844 -4.015 + 702TIP3 OH2 8414 2.445 -3.543 -3.059 + 702TIP3 H1 8415 2.489 -3.616 -3.108 + 702TIP3 H2 8416 2.412 -3.589 -2.981 + 703TIP3 OH2 8417 2.166 -3.944 -3.561 + 703TIP3 H1 8418 2.072 -3.957 -3.539 + 703TIP3 H2 8419 2.210 -3.971 -3.479 + 704TIP3 OH2 8420 1.627 -3.826 -3.693 + 704TIP3 H1 8421 1.542 -3.801 -3.732 + 704TIP3 H2 8422 1.650 -3.909 -3.738 + 705TIP3 OH2 8423 1.984 -3.788 -3.923 + 705TIP3 H1 8424 2.080 -3.782 -3.917 + 705TIP3 H2 8425 1.960 -3.728 -3.995 + 706TIP3 OH2 8426 2.601 -4.033 -3.256 + 706TIP3 H1 8427 2.538 -4.035 -3.181 + 706TIP3 H2 8428 2.542 -4.064 -3.327 + 707TIP3 OH2 8429 1.843 -3.673 -4.158 + 707TIP3 H1 8430 1.780 -3.721 -4.213 + 707TIP3 H2 8431 1.917 -3.657 -4.218 + 708TIP3 OH2 8432 2.902 -2.448 -2.587 + 708TIP3 H1 8433 2.935 -2.422 -2.675 + 708TIP3 H2 8434 2.978 -2.429 -2.529 + 709TIP3 OH2 8435 1.697 -3.195 -2.647 + 709TIP3 H1 8436 1.764 -3.186 -2.576 + 709TIP3 H2 8437 1.616 -3.197 -2.592 + 710TIP3 OH2 8438 2.268 -3.694 -3.375 + 710TIP3 H1 8439 2.341 -3.738 -3.421 + 710TIP3 H2 8440 2.251 -3.755 -3.301 + 711TIP3 OH2 8441 1.783 -4.067 -3.758 + 711TIP3 H1 8442 1.735 -4.151 -3.744 + 711TIP3 H2 8443 1.870 -4.098 -3.786 + 712TIP3 OH2 8444 2.165 -3.848 -3.149 + 712TIP3 H1 8445 2.088 -3.788 -3.149 + 712TIP3 H2 8446 2.214 -3.821 -3.068 + 713TIP3 OH2 8447 2.182 -3.212 -3.960 + 713TIP3 H1 8448 2.104 -3.260 -3.994 + 713TIP3 H2 8449 2.161 -3.204 -3.864 + 714TIP3 OH2 8450 2.902 -3.294 -3.087 + 714TIP3 H1 8451 2.952 -3.239 -3.151 + 714TIP3 H2 8452 2.816 -3.304 -3.133 + 715TIP3 OH2 8453 2.595 -3.924 -4.197 + 715TIP3 H1 8454 2.498 -3.936 -4.186 + 715TIP3 H2 8455 2.618 -3.859 -4.128 + 716TIP3 OH2 8456 2.344 -3.208 -2.828 + 716TIP3 H1 8457 2.314 -3.241 -2.742 + 716TIP3 H2 8458 2.312 -3.116 -2.828 + 717TIP3 OH2 8459 2.657 -3.751 -3.991 + 717TIP3 H1 8460 2.742 -3.766 -3.944 + 717TIP3 H2 8461 2.670 -3.661 -4.028 + 718TIP3 OH2 8462 1.694 -3.270 -3.378 + 718TIP3 H1 8463 1.749 -3.282 -3.457 + 718TIP3 H2 8464 1.702 -3.356 -3.334 + 719TIP3 OH2 8465 2.424 -3.075 -4.070 + 719TIP3 H1 8466 2.396 -2.987 -4.038 + 719TIP3 H2 8467 2.347 -3.129 -4.042 + 720TIP3 OH2 8468 1.419 -3.444 -2.852 + 720TIP3 H1 8469 1.434 -3.487 -2.766 + 720TIP3 H2 8470 1.358 -3.505 -2.897 + 721TIP3 OH2 8471 2.116 -3.493 -2.653 + 721TIP3 H1 8472 2.080 -3.518 -2.740 + 721TIP3 H2 8473 2.209 -3.519 -2.664 + 722TIP3 OH2 8474 2.573 -2.938 -2.882 + 722TIP3 H1 8475 2.476 -2.939 -2.888 + 722TIP3 H2 8476 2.587 -2.922 -2.787 + 723TIP3 OH2 8477 3.128 -3.737 -4.001 + 723TIP3 H1 8478 3.062 -3.754 -4.071 + 723TIP3 H2 8479 3.140 -3.642 -4.016 + 724TIP3 OH2 8480 3.168 -3.142 -2.723 + 724TIP3 H1 8481 3.074 -3.119 -2.743 + 724TIP3 H2 8482 3.201 -3.158 -2.814 + 725TIP3 OH2 8483 2.939 -2.883 -3.994 + 725TIP3 H1 8484 2.928 -2.960 -3.937 + 725TIP3 H2 8485 2.985 -2.920 -4.071 + 726TIP3 OH2 8486 2.667 -3.350 -3.256 + 726TIP3 H1 8487 2.574 -3.366 -3.280 + 726TIP3 H2 8488 2.711 -3.422 -3.305 + 727TIP3 OH2 8489 1.931 -2.943 -3.657 + 727TIP3 H1 8490 1.972 -2.856 -3.665 + 727TIP3 H2 8491 1.838 -2.923 -3.673 + 728TIP3 OH2 8492 1.538 -3.451 -4.199 + 728TIP3 H1 8493 1.592 -3.385 -4.152 + 728TIP3 H2 8494 1.448 -3.431 -4.168 + 729TIP3 OH2 8495 2.113 -3.173 -3.693 + 729TIP3 H1 8496 2.083 -3.082 -3.676 + 729TIP3 H2 8497 2.044 -3.224 -3.648 + 730TIP3 OH2 8498 2.131 -2.747 -3.056 + 730TIP3 H1 8499 2.187 -2.672 -3.082 + 730TIP3 H2 8500 2.191 -2.796 -2.997 + 731TIP3 OH2 8501 1.975 -2.652 -3.735 + 731TIP3 H1 8502 1.879 -2.639 -3.724 + 731TIP3 H2 8503 2.009 -2.565 -3.708 + 732TIP3 OH2 8504 2.471 -3.171 -3.098 + 732TIP3 H1 8505 2.442 -3.200 -3.010 + 732TIP3 H2 8506 2.545 -3.232 -3.115 + 733TIP3 OH2 8507 2.684 -3.043 -4.200 + 733TIP3 H1 8508 2.739 -3.075 -4.126 + 733TIP3 H2 8509 2.597 -3.053 -4.158 + 734TIP3 OH2 8510 2.768 -2.710 -2.864 + 734TIP3 H1 8511 2.693 -2.762 -2.899 + 734TIP3 H2 8512 2.768 -2.633 -2.921 + 735TIP3 OH2 8513 3.174 -2.597 -4.161 + 735TIP3 H1 8514 3.248 -2.535 -4.140 + 735TIP3 H2 8515 3.097 -2.542 -4.137 + 736TIP3 OH2 8516 1.552 -3.961 -2.893 + 736TIP3 H1 8517 1.461 -3.943 -2.924 + 736TIP3 H2 8518 1.536 -4.047 -2.849 + 737TIP3 OH2 8519 2.785 -3.186 -3.970 + 737TIP3 H1 8520 2.760 -3.254 -3.905 + 737TIP3 H2 8521 2.882 -3.184 -3.961 + 738TIP3 OH2 8522 1.528 -2.804 -3.053 + 738TIP3 H1 8523 1.557 -2.894 -3.030 + 738TIP3 H2 8524 1.544 -2.759 -2.969 + 739TIP3 OH2 8525 2.135 -2.940 -4.328 + 739TIP3 H1 8526 2.174 -3.025 -4.354 + 739TIP3 H2 8527 2.082 -2.967 -4.250 + 740TIP3 OH2 8528 1.993 -2.984 -4.076 + 740TIP3 H1 8529 2.043 -3.037 -4.012 + 740TIP3 H2 8530 2.013 -2.893 -4.049 + 741TIP3 OH2 8531 1.679 -3.248 -4.037 + 741TIP3 H1 8532 1.603 -3.207 -3.989 + 741TIP3 H2 8533 1.725 -3.168 -4.067 + 742TIP3 OH2 8534 2.443 -4.009 -3.027 + 742TIP3 H1 8535 2.504 -3.981 -2.958 + 742TIP3 H2 8536 2.405 -4.091 -2.993 + 743TIP3 OH2 8537 2.524 -4.050 -3.923 + 743TIP3 H1 8538 2.538 -3.984 -3.992 + 743TIP3 H2 8539 2.557 -4.003 -3.845 + 744TIP3 OH2 8540 2.287 -2.827 -4.029 + 744TIP3 H1 8541 2.210 -2.774 -4.001 + 744TIP3 H2 8542 2.340 -2.760 -4.074 + 745TIP3 OH2 8543 2.254 -3.850 -3.812 + 745TIP3 H1 8544 2.329 -3.789 -3.797 + 745TIP3 H2 8545 2.223 -3.866 -3.721 + 746TIP3 OH2 8546 2.288 -3.761 -2.901 + 746TIP3 H1 8547 2.295 -3.709 -2.818 + 746TIP3 H2 8548 2.345 -3.837 -2.881 + 747TIP3 OH2 8549 2.330 -4.171 -3.712 + 747TIP3 H1 8550 2.295 -4.096 -3.661 + 747TIP3 H2 8551 2.381 -4.126 -3.781 + 748TIP3 OH2 8552 2.007 -2.707 -4.025 + 748TIP3 H1 8553 2.012 -2.621 -4.072 + 748TIP3 H2 8554 1.994 -2.679 -3.932 + 749TIP3 OH2 8555 1.882 -4.043 -4.076 + 749TIP3 H1 8556 1.875 -3.968 -4.016 + 749TIP3 H2 8557 1.965 -4.083 -4.044 + 750TIP3 OH2 8558 2.926 -3.964 -2.818 + 750TIP3 H1 8559 2.829 -3.952 -2.827 + 750TIP3 H2 8560 2.946 -3.988 -2.909 + 751TIP3 OH2 8561 2.767 -3.574 -3.409 + 751TIP3 H1 8562 2.685 -3.620 -3.435 + 751TIP3 H2 8563 2.816 -3.645 -3.362 + 752TIP3 OH2 8564 1.719 -2.950 -4.157 + 752TIP3 H1 8565 1.802 -2.922 -4.113 + 752TIP3 H2 8566 1.756 -3.002 -4.230 + 753TIP3 OH2 8567 1.547 -3.734 -4.257 + 753TIP3 H1 8568 1.558 -3.638 -4.239 + 753TIP3 H2 8569 1.455 -3.736 -4.289 + 754TIP3 OH2 8570 2.864 -2.678 -3.252 + 754TIP3 H1 8571 2.850 -2.603 -3.312 + 754TIP3 H2 8572 2.960 -2.673 -3.239 + 755TIP3 OH2 8573 1.551 -4.241 -3.353 + 755TIP3 H1 8574 1.591 -4.245 -3.440 + 755TIP3 H2 8575 1.568 -4.332 -3.323 + 756TIP3 OH2 8576 1.519 -2.886 -3.747 + 756TIP3 H1 8577 1.440 -2.836 -3.724 + 756TIP3 H2 8578 1.556 -2.835 -3.820 + 757TIP3 OH2 8579 1.458 -2.596 -2.625 + 757TIP3 H1 8580 1.515 -2.624 -2.551 + 757TIP3 H2 8581 1.419 -2.681 -2.653 + 758TIP3 OH2 8582 1.928 -2.692 -2.451 + 758TIP3 H1 8583 1.998 -2.755 -2.428 + 758TIP3 H2 8584 1.906 -2.719 -2.542 + 759TIP3 OH2 8585 2.353 -2.756 -4.330 + 759TIP3 H1 8586 2.273 -2.812 -4.325 + 759TIP3 H2 8587 2.419 -2.822 -4.356 + 760TIP3 OH2 8588 2.581 -2.867 -2.595 + 760TIP3 H1 8589 2.538 -2.945 -2.555 + 760TIP3 H2 8590 2.646 -2.843 -2.527 + 761TIP3 OH2 8591 2.707 -2.817 4.312 + 761TIP3 H1 8592 2.706 -2.891 4.374 + 761TIP3 H2 8593 2.796 -2.821 4.276 + 762TIP3 OH2 8594 1.456 -3.235 -2.517 + 762TIP3 H1 8595 1.464 -3.326 -2.550 + 762TIP3 H2 8596 1.378 -3.204 -2.567 + 763TIP3 OH2 8597 1.881 -3.180 -4.308 + 763TIP3 H1 8598 1.898 -3.245 -4.239 + 763TIP3 H2 8599 1.954 -3.194 -4.370 + 764TIP3 OH2 8600 2.121 -3.216 -2.583 + 764TIP3 H1 8601 2.087 -3.183 -2.668 + 764TIP3 H2 8602 2.125 -3.312 -2.598 + 765TIP3 OH2 8603 2.410 -3.077 -4.347 + 765TIP3 H1 8604 2.425 -3.062 -4.252 + 765TIP3 H2 8605 2.476 -3.144 -4.368 + 766TIP3 OH2 8606 2.656 -3.254 -2.844 + 766TIP3 H1 8607 2.733 -3.199 -2.863 + 766TIP3 H2 8608 2.585 -3.188 -2.843 + 767TIP3 OH2 8609 1.542 -3.522 -2.600 + 767TIP3 H1 8610 1.615 -3.586 -2.597 + 767TIP3 H2 8611 1.536 -3.499 -2.506 + 768TIP3 OH2 8612 1.984 -3.384 -4.091 + 768TIP3 H1 8613 1.922 -3.428 -4.030 + 768TIP3 H2 8614 2.018 -3.459 -4.143 + 769TIP3 OH2 8615 1.908 -3.609 -2.855 + 769TIP3 H1 8616 1.853 -3.531 -2.836 + 769TIP3 H2 8617 1.972 -3.572 -2.919 + 770TIP3 OH2 8618 2.103 -3.575 -4.273 + 770TIP3 H1 8619 2.106 -3.598 -4.367 + 770TIP3 H2 8620 2.199 -3.577 -4.251 + 771TIP3 OH2 8621 2.437 -3.338 -2.502 + 771TIP3 H1 8622 2.528 -3.356 -2.530 + 771TIP3 H2 8623 2.413 -3.421 -2.459 + 772TIP3 OH2 8624 1.967 -3.878 -2.746 + 772TIP3 H1 8625 1.974 -3.944 -2.817 + 772TIP3 H2 8626 1.945 -3.797 -2.795 + 773TIP3 OH2 8627 2.005 -4.038 -3.003 + 773TIP3 H1 8628 2.056 -3.982 -3.064 + 773TIP3 H2 8629 1.913 -4.027 -3.037 + 774TIP3 OH2 8630 2.155 -3.488 -2.957 + 774TIP3 H1 8631 2.239 -3.495 -3.005 + 774TIP3 H2 8632 2.123 -3.400 -2.987 + 775TIP3 OH2 8633 2.611 -3.693 -2.480 + 775TIP3 H1 8634 2.633 -3.786 -2.463 + 775TIP3 H2 8635 2.699 -3.652 -2.483 + 776TIP3 OH2 8636 2.711 -3.416 -2.631 + 776TIP3 H1 8637 2.675 -3.354 -2.698 + 776TIP3 H2 8638 2.801 -3.428 -2.667 + 777TIP3 OH2 8639 1.789 -3.697 -2.561 + 777TIP3 H1 8640 1.736 -3.777 -2.561 + 777TIP3 H2 8641 1.869 -3.726 -2.608 + 778TIP3 OH2 8642 2.053 -4.278 -2.881 + 778TIP3 H1 8643 2.063 -4.187 -2.916 + 778TIP3 H2 8644 1.960 -4.293 -2.903 + 779TIP3 OH2 8645 2.201 -3.845 -2.586 + 779TIP3 H1 8646 2.168 -3.871 -2.498 + 779TIP3 H2 8647 2.120 -3.863 -2.638 + 780TIP3 OH2 8648 2.458 -3.945 -2.688 + 780TIP3 H1 8649 2.369 -3.929 -2.652 + 780TIP3 H2 8650 2.493 -4.009 -2.623 + 781TIP3 OH2 8651 2.642 -4.139 -2.513 + 781TIP3 H1 8652 2.610 -4.224 -2.480 + 781TIP3 H2 8653 2.616 -4.077 -2.442 + 782TIP3 OH2 8654 1.668 -3.961 -2.575 + 782TIP3 H1 8655 1.640 -4.020 -2.646 + 782TIP3 H2 8656 1.621 -3.997 -2.498 + 783TIP3 OH2 8657 2.163 -4.146 -2.475 + 783TIP3 H1 8658 2.139 -4.228 -2.522 + 783TIP3 H2 8659 2.078 -4.099 -2.469 + 784TIP3 OH2 8660 2.063 -2.458 -4.171 + 784TIP3 H1 8661 2.159 -2.448 -4.163 + 784TIP3 H2 8662 2.040 -2.398 -4.243 + 785TIP3 OH2 8663 1.449 -3.052 -4.194 + 785TIP3 H1 8664 1.539 -3.016 -4.199 + 785TIP3 H2 8665 1.441 -3.105 -4.275 + 786TIP3 OH2 8666 1.351 -2.501 -3.720 + 786TIP3 H1 8667 1.279 -2.537 -3.776 + 786TIP3 H2 8668 1.356 -2.569 -3.650 + 787TIP3 OH2 8669 1.388 -2.698 -3.520 + 787TIP3 H1 8670 1.358 -2.785 -3.489 + 787TIP3 H2 8671 1.420 -2.662 -3.436 + 788TIP3 OH2 8672 3.138 -2.550 -3.204 + 788TIP3 H1 8673 3.172 -2.581 -3.119 + 788TIP3 H2 8674 3.218 -2.548 -3.258 + 789TIP3 OH2 8675 3.128 -2.618 -2.920 + 789TIP3 H1 8676 3.079 -2.692 -2.962 + 789TIP3 H2 8677 3.186 -2.671 -2.862 + 790TIP3 OH2 8678 2.931 -3.085 -2.502 + 790TIP3 H1 8679 2.842 -3.076 -2.462 + 790TIP3 H2 8680 2.976 -3.005 -2.471 + 791TIP3 OH2 8681 3.070 -3.202 -3.931 + 791TIP3 H1 8682 3.158 -3.160 -3.919 + 791TIP3 H2 8683 3.071 -3.263 -3.855 + 792TIP3 OH2 8684 3.116 -3.403 -3.734 + 792TIP3 H1 8685 3.051 -3.457 -3.686 + 792TIP3 H2 8686 3.185 -3.386 -3.666 + 793TIP3 OH2 8687 3.087 -3.149 -3.235 + 793TIP3 H1 8688 3.151 -3.197 -3.291 + 793TIP3 H2 8689 3.108 -3.057 -3.260 + 794TIP3 OH2 8690 2.963 -2.857 -3.009 + 794TIP3 H1 8691 2.889 -2.818 -2.960 + 794TIP3 H2 8692 2.920 -2.895 -3.087 + 795TIP3 OH2 8693 3.142 -3.436 -4.108 + 795TIP3 H1 8694 3.084 -3.399 -4.176 + 795TIP3 H2 8695 3.128 -3.370 -4.037 + 796TIP3 OH2 8696 2.963 -3.697 -4.220 + 796TIP3 H1 8697 2.999 -3.621 -4.268 + 796TIP3 H2 8698 3.011 -3.770 -4.260 + 797TIP3 OH2 8699 2.909 -3.586 -3.650 + 797TIP3 H1 8700 2.900 -3.681 -3.665 + 797TIP3 H2 8701 2.872 -3.576 -3.560 + 798TIP3 OH2 8702 1.395 -3.364 -3.280 + 798TIP3 H1 8703 1.420 -3.359 -3.374 + 798TIP3 H2 8704 1.481 -3.386 -3.239 + 799TIP3 OH2 8705 2.971 -3.393 -2.734 + 799TIP3 H1 8706 3.046 -3.454 -2.719 + 799TIP3 H2 8707 3.016 -3.310 -2.755 + 800TIP3 OH2 8708 3.126 -3.584 -2.613 + 800TIP3 H1 8709 3.047 -3.636 -2.637 + 800TIP3 H2 8710 3.196 -3.652 -2.616 + 801TIP3 OH2 8711 2.891 -4.023 -4.341 + 801TIP3 H1 8712 2.950 -4.044 -4.267 + 801TIP3 H2 8713 2.803 -4.044 -4.306 + 802TIP3 OH2 8714 2.886 -3.827 -3.837 + 802TIP3 H1 8715 2.908 -3.922 -3.828 + 802TIP3 H2 8716 2.971 -3.792 -3.870 + 803TIP3 OH2 8717 2.920 -3.774 -3.292 + 803TIP3 H1 8718 3.017 -3.767 -3.294 + 803TIP3 H2 8719 2.905 -3.775 -3.196 + 804TIP3 OH2 8720 2.934 -3.706 -3.006 + 804TIP3 H1 8721 2.850 -3.664 -2.980 + 804TIP3 H2 8722 2.989 -3.629 -3.028 + 805TIP3 OH2 8723 1.381 -3.835 -2.626 + 805TIP3 H1 8724 1.472 -3.859 -2.645 + 805TIP3 H2 8725 1.336 -3.921 -2.630 + 806TIP3 OH2 8726 3.142 -4.281 -2.433 + 806TIP3 H1 8727 3.214 -4.345 -2.447 + 806TIP3 H2 8728 3.151 -4.217 -2.507 + 807TIP3 OH2 8729 2.924 -4.097 -3.823 + 807TIP3 H1 8730 2.948 -4.146 -3.743 + 807TIP3 H2 8731 2.862 -4.159 -3.865 + 808TIP3 OH2 8732 1.456 -3.989 -3.362 + 808TIP3 H1 8733 1.486 -4.082 -3.350 + 808TIP3 H2 8734 1.530 -3.940 -3.322 + 809TIP3 OH2 8735 1.317 -3.729 -3.256 + 809TIP3 H1 8736 1.375 -3.733 -3.334 + 809TIP3 H2 8737 1.354 -3.653 -3.209 + 810TIP3 OH2 8738 3.129 -4.111 -2.644 + 810TIP3 H1 8739 3.044 -4.063 -2.638 + 810TIP3 H2 8740 3.121 -4.147 -2.735 + 811TIP3 OH2 8741 3.141 -4.072 -4.176 + 811TIP3 H1 8742 3.170 -4.146 -4.231 + 811TIP3 H2 8743 3.222 -4.019 -4.169 + 812TIP3 OH2 8744 1.372 -4.098 -3.851 + 812TIP3 H1 8745 1.276 -4.098 -3.871 + 812TIP3 H2 8746 1.408 -4.032 -3.913 + 813TIP3 OH2 8747 2.829 -2.570 -3.640 + 813TIP3 H1 8748 2.877 -2.596 -3.720 + 813TIP3 H2 8749 2.901 -2.532 -3.588 + 814TIP3 OH2 8750 1.349 -4.126 -3.000 + 814TIP3 H1 8751 1.349 -4.220 -2.973 + 814TIP3 H2 8752 1.325 -4.134 -3.093 + 815TIP3 OH2 8753 1.570 -2.897 -2.568 + 815TIP3 H1 8754 1.496 -2.896 -2.630 + 815TIP3 H2 8755 1.526 -2.900 -2.482 + 816TIP3 OH2 8756 1.854 -2.800 -3.001 + 816TIP3 H1 8757 1.822 -2.714 -3.033 + 816TIP3 H2 8758 1.950 -2.789 -3.018 + 817TIP3 OH2 8759 2.306 -2.670 -2.699 + 817TIP3 H1 8760 2.316 -2.685 -2.603 + 817TIP3 H2 8761 2.389 -2.623 -2.720 + 818TIP3 OH2 8762 2.537 -2.516 -2.776 + 818TIP3 H1 8763 2.601 -2.587 -2.796 + 818TIP3 H2 8764 2.563 -2.492 -2.685 + 819TIP3 OH2 8765 2.993 -4.277 -2.854 + 819TIP3 H1 8766 2.943 -4.214 -2.908 + 819TIP3 H2 8767 3.010 -4.345 -2.921 + 820TIP3 OH2 8768 1.590 -2.506 -2.968 + 820TIP3 H1 8769 1.531 -2.443 -3.012 + 820TIP3 H2 8770 1.566 -2.490 -2.876 + 821TIP3 OH2 8771 1.841 -2.524 -3.111 + 821TIP3 H1 8772 1.756 -2.509 -3.066 + 821TIP3 H2 8773 1.840 -2.454 -3.178 + 822TIP3 OH2 8774 2.318 -2.526 -3.155 + 822TIP3 H1 8775 2.278 -2.481 -3.232 + 822TIP3 H2 8776 2.323 -2.453 -3.091 + 823TIP3 OH2 8777 2.557 -2.644 -3.065 + 823TIP3 H1 8778 2.468 -2.620 -3.097 + 823TIP3 H2 8779 2.603 -2.559 -3.071 + 824TIP3 OH2 8780 2.805 -2.434 -3.059 + 824TIP3 H1 8781 2.781 -2.366 -3.123 + 824TIP3 H2 8782 2.831 -2.504 -3.122 + 825TIP3 OH2 8783 1.552 -2.622 -3.273 + 825TIP3 H1 8784 1.546 -2.669 -3.188 + 825TIP3 H2 8785 1.627 -2.668 -3.315 + 826TIP3 OH2 8786 1.753 -2.749 -3.431 + 826TIP3 H1 8787 1.735 -2.841 -3.401 + 826TIP3 H2 8788 1.843 -2.734 -3.395 + 827TIP3 OH2 8789 2.029 -2.700 -3.339 + 827TIP3 H1 8790 2.046 -2.794 -3.361 + 827TIP3 H2 8791 2.034 -2.704 -3.243 + 828TIP3 OH2 8792 2.357 -4.112 -3.411 + 828TIP3 H1 8793 2.295 -4.182 -3.382 + 828TIP3 H2 8794 2.417 -4.162 -3.469 + 829TIP3 OH2 8795 2.886 -4.329 -3.364 + 829TIP3 H1 8796 2.945 -4.288 -3.430 + 829TIP3 H2 8797 2.798 -4.306 -3.396 + 830TIP3 OH2 8798 3.081 -4.225 -3.583 + 830TIP3 H1 8799 3.134 -4.246 -3.660 + 830TIP3 H2 8800 3.100 -4.130 -3.569 + 831TIP3 OH2 8801 1.594 -4.284 -3.682 + 831TIP3 H1 8802 1.500 -4.300 -3.697 + 831TIP3 H2 8803 1.624 -4.366 -3.641 + 832TIP3 OH2 8804 1.456 -4.282 -4.068 + 832TIP3 H1 8805 1.505 -4.228 -4.133 + 832TIP3 H2 8806 1.416 -4.214 -4.012 + 833TIP3 OH2 8807 2.043 -4.231 -3.658 + 833TIP3 H1 8808 2.139 -4.234 -3.669 + 833TIP3 H2 8809 2.027 -4.290 -3.583 + 834TIP3 OH2 8810 2.598 -4.265 -3.515 + 834TIP3 H1 8811 2.630 -4.263 -3.606 + 834TIP3 H2 8812 2.583 -4.359 -3.499 + 835TIP3 OH2 8813 2.705 -4.271 -3.917 + 835TIP3 H1 8814 2.631 -4.214 -3.943 + 835TIP3 H2 8815 2.667 -4.359 -3.919 + 836TIP3 OH2 8816 1.483 -2.695 -3.966 + 836TIP3 H1 8817 1.411 -2.698 -4.032 + 836TIP3 H2 8818 1.482 -2.602 -3.942 + 837TIP3 OH2 8819 1.642 -4.121 -4.226 + 837TIP3 H1 8820 1.705 -4.164 -4.285 + 837TIP3 H2 8821 1.702 -4.062 -4.176 + 838TIP3 OH2 8822 2.166 -4.057 -3.986 + 838TIP3 H1 8823 2.176 -4.142 -3.939 + 838TIP3 H2 8824 2.185 -3.991 -3.917 + 839TIP3 OH2 8825 2.349 -2.529 -4.147 + 839TIP3 H1 8826 2.447 -2.517 -4.139 + 839TIP3 H2 8827 2.347 -2.591 -4.222 + 840TIP3 OH2 8828 3.022 -2.615 -3.880 + 840TIP3 H1 8829 2.994 -2.697 -3.926 + 840TIP3 H2 8830 3.000 -2.546 -3.945 + 841TIP3 OH2 8831 1.556 -4.178 -2.731 + 841TIP3 H1 8832 1.509 -4.257 -2.701 + 841TIP3 H2 8833 1.644 -4.216 -2.743 + 842TIP3 OH2 8834 1.849 -4.279 -2.468 + 842TIP3 H1 8835 1.936 -4.306 -2.506 + 842TIP3 H2 8836 1.824 -4.357 -2.417 + 843TIP3 OH2 8837 1.685 -2.587 -4.232 + 843TIP3 H1 8838 1.639 -2.565 -4.150 + 843TIP3 H2 8839 1.745 -2.657 -4.206 + 844TIP3 OH2 8840 2.963 -2.735 -2.643 + 844TIP3 H1 8841 2.889 -2.757 -2.703 + 844TIP3 H2 8842 2.939 -2.644 -2.617 + 845TIP3 OH2 8843 4.215 -3.463 -3.312 + 845TIP3 H1 8844 4.292 -3.430 -3.262 + 845TIP3 H2 8845 4.246 -3.459 -3.403 + 846TIP3 OH2 8846 3.516 -3.466 -3.153 + 846TIP3 H1 8847 3.516 -3.538 -3.088 + 846TIP3 H2 8848 3.586 -3.409 -3.118 + 847TIP3 OH2 8849 3.577 -2.999 -3.286 + 847TIP3 H1 8850 3.554 -3.082 -3.331 + 847TIP3 H2 8851 3.673 -3.001 -3.290 + 848TIP3 OH2 8852 3.282 -3.664 -3.764 + 848TIP3 H1 8853 3.247 -3.575 -3.748 + 848TIP3 H2 8854 3.206 -3.707 -3.806 + 849TIP3 OH2 8855 3.358 -3.418 -3.583 + 849TIP3 H1 8856 3.378 -3.496 -3.528 + 849TIP3 H2 8857 3.445 -3.396 -3.620 + 850TIP3 OH2 8858 4.120 -3.172 -3.253 + 850TIP3 H1 8859 4.146 -3.245 -3.311 + 850TIP3 H2 8860 4.204 -3.150 -3.210 + 851TIP3 OH2 8861 3.742 -3.942 -3.503 + 851TIP3 H1 8862 3.759 -3.855 -3.546 + 851TIP3 H2 8863 3.706 -3.991 -3.579 + 852TIP3 OH2 8864 3.411 -3.664 -3.454 + 852TIP3 H1 8865 3.474 -3.711 -3.396 + 852TIP3 H2 8866 3.421 -3.713 -3.537 + 853TIP3 OH2 8867 3.953 -3.528 -3.507 + 853TIP3 H1 8868 4.027 -3.581 -3.472 + 853TIP3 H2 8869 3.902 -3.598 -3.553 + 854TIP3 OH2 8870 3.621 -4.058 -3.088 + 854TIP3 H1 8871 3.590 -4.000 -3.159 + 854TIP3 H2 8872 3.555 -4.036 -3.018 + 855TIP3 OH2 8873 3.915 -3.275 -3.074 + 855TIP3 H1 8874 3.842 -3.214 -3.049 + 855TIP3 H2 8875 3.980 -3.214 -3.114 + 856TIP3 OH2 8876 3.584 -3.857 -3.293 + 856TIP3 H1 8877 3.646 -3.795 -3.249 + 856TIP3 H2 8878 3.641 -3.890 -3.366 + 857TIP3 OH2 8879 3.716 -3.084 -3.000 + 857TIP3 H1 8880 3.711 -2.997 -3.043 + 857TIP3 H2 8881 3.627 -3.087 -2.960 + 858TIP3 OH2 8882 3.341 -3.101 -3.917 + 858TIP3 H1 8883 3.327 -3.050 -3.998 + 858TIP3 H2 8884 3.372 -3.032 -3.853 + 859TIP3 OH2 8885 4.047 4.380 -3.363 + 859TIP3 H1 8886 4.040 4.285 -3.348 + 859TIP3 H2 8887 3.961 4.416 -3.332 + 860TIP3 OH2 8888 4.268 -3.431 -3.919 + 860TIP3 H1 8889 4.199 -3.361 -3.923 + 860TIP3 H2 8890 4.334 -3.392 -3.977 + 861TIP3 OH2 8891 4.287 -3.575 -4.213 + 861TIP3 H1 8892 4.353 -3.570 -4.142 + 861TIP3 H2 8893 4.300 -3.663 -4.247 + 862TIP3 OH2 8894 3.759 -3.341 -3.613 + 862TIP3 H1 8895 3.729 -3.381 -3.696 + 862TIP3 H2 8896 3.825 -3.405 -3.581 + 863TIP3 OH2 8897 3.898 -2.999 -3.339 + 863TIP3 H1 8898 3.885 -3.034 -3.428 + 863TIP3 H2 8899 3.977 -3.046 -3.308 + 864TIP3 OH2 8900 3.817 -3.459 -3.266 + 864TIP3 H1 8901 3.876 -3.457 -3.344 + 864TIP3 H2 8902 3.856 -3.390 -3.209 + 865TIP3 OH2 8903 3.903 -3.023 -2.784 + 865TIP3 H1 8904 3.852 -2.956 -2.736 + 865TIP3 H2 8905 3.839 -3.048 -2.855 + 866TIP3 OH2 8906 3.595 -3.389 -2.868 + 866TIP3 H1 8907 3.601 -3.327 -2.793 + 866TIP3 H2 8908 3.499 -3.397 -2.880 + 867TIP3 OH2 8909 4.257 -2.813 -3.701 + 867TIP3 H1 8910 4.300 -2.764 -3.629 + 867TIP3 H2 8911 4.201 -2.744 -3.741 + 868TIP3 OH2 8912 3.710 -2.804 -2.701 + 868TIP3 H1 8913 3.701 -2.802 -2.798 + 868TIP3 H2 8914 3.623 -2.835 -2.671 + 869TIP3 OH2 8915 3.654 -3.466 -3.867 + 869TIP3 H1 8916 3.628 -3.386 -3.916 + 869TIP3 H2 8917 3.580 -3.525 -3.886 + 870TIP3 OH2 8918 3.254 -3.196 -2.988 + 870TIP3 H1 8919 3.214 -3.194 -3.077 + 870TIP3 H2 8920 3.268 -3.292 -2.975 + 871TIP3 OH2 8921 3.259 -2.919 -3.281 + 871TIP3 H1 8922 3.353 -2.935 -3.302 + 871TIP3 H2 8923 3.265 -2.843 -3.223 + 872TIP3 OH2 8924 4.174 -2.922 -2.833 + 872TIP3 H1 8925 4.181 -2.833 -2.796 + 872TIP3 H2 8926 4.082 -2.948 -2.812 + 873TIP3 OH2 8927 4.189 -2.540 -3.845 + 873TIP3 H1 8928 4.204 -2.535 -3.941 + 873TIP3 H2 8929 4.207 -2.451 -3.813 + 874TIP3 OH2 8930 3.472 -3.039 -2.861 + 874TIP3 H1 8931 3.502 -3.090 -2.784 + 874TIP3 H2 8932 3.401 -3.094 -2.899 + 875TIP3 OH2 8933 3.798 -4.220 -3.274 + 875TIP3 H1 8934 3.716 -4.245 -3.318 + 875TIP3 H2 8935 3.772 -4.135 -3.234 + 876TIP3 OH2 8936 4.227 -4.309 -2.913 + 876TIP3 H1 8937 4.258 -4.314 -2.822 + 876TIP3 H2 8938 4.133 -4.283 -2.902 + 877TIP3 OH2 8939 4.221 -3.984 -4.205 + 877TIP3 H1 8940 4.156 -3.994 -4.133 + 877TIP3 H2 8941 4.191 -4.051 -4.266 + 878TIP3 OH2 8942 3.778 -3.715 -3.148 + 878TIP3 H1 8943 3.717 -3.701 -3.073 + 878TIP3 H2 8944 3.788 -3.624 -3.184 + 879TIP3 OH2 8945 3.775 -3.711 -3.658 + 879TIP3 H1 8946 3.679 -3.717 -3.675 + 879TIP3 H2 8947 3.809 -3.724 -3.748 + 880TIP3 OH2 8948 4.279 -3.673 -3.707 + 880TIP3 H1 8949 4.278 -3.578 -3.724 + 880TIP3 H2 8950 4.373 -3.694 -3.701 + 881TIP3 OH2 8951 4.250 -3.626 -2.628 + 881TIP3 H1 8952 4.193 -3.706 -2.617 + 881TIP3 H2 8953 4.337 -3.670 -2.625 + 882TIP3 OH2 8954 3.520 -3.698 -2.965 + 882TIP3 H1 8955 3.542 -3.667 -2.877 + 882TIP3 H2 8956 3.479 -3.784 -2.945 + 883TIP3 OH2 8957 3.889 -3.962 -4.318 + 883TIP3 H1 8958 3.861 -3.986 -4.228 + 883TIP3 H2 8959 3.816 -3.905 -4.346 + 884TIP3 OH2 8960 3.195 -3.959 -3.601 + 884TIP3 H1 8961 3.253 -3.955 -3.522 + 884TIP3 H2 8962 3.254 -3.993 -3.670 + 885TIP3 OH2 8963 3.352 -3.912 -4.039 + 885TIP3 H1 8964 3.412 -3.862 -4.099 + 885TIP3 H2 8965 3.288 -3.843 -4.015 + 886TIP3 OH2 8966 4.351 -3.573 -3.023 + 886TIP3 H1 8967 4.380 -3.639 -3.089 + 886TIP3 H2 8968 4.272 -3.615 -2.988 + 887TIP3 OH2 8969 4.048 -3.974 -3.560 + 887TIP3 H1 8970 3.956 -3.960 -3.533 + 887TIP3 H2 8971 4.095 -3.950 -3.478 + 888TIP3 OH2 8972 3.508 -3.829 -3.689 + 888TIP3 H1 8973 3.427 -3.799 -3.734 + 888TIP3 H2 8974 3.535 -3.908 -3.739 + 889TIP3 OH2 8975 3.867 -3.789 -3.924 + 889TIP3 H1 8976 3.964 -3.781 -3.918 + 889TIP3 H2 8977 3.844 -3.729 -3.997 + 890TIP3 OH2 8978 3.731 -3.677 -4.158 + 890TIP3 H1 8979 3.667 -3.722 -4.215 + 890TIP3 H2 8980 3.803 -3.655 -4.218 + 891TIP3 OH2 8981 3.582 -3.196 -2.647 + 891TIP3 H1 8982 3.650 -3.187 -2.577 + 891TIP3 H2 8983 3.502 -3.195 -2.591 + 892TIP3 OH2 8984 4.137 -3.741 -3.415 + 892TIP3 H1 8985 4.218 -3.764 -3.462 + 892TIP3 H2 8986 4.166 -3.744 -3.323 + 893TIP3 OH2 8987 3.668 -4.066 -3.756 + 893TIP3 H1 8988 3.622 -4.151 -3.744 + 893TIP3 H2 8989 3.753 -4.094 -3.792 + 894TIP3 OH2 8990 4.047 -3.861 -3.141 + 894TIP3 H1 8991 3.980 -3.793 -3.162 + 894TIP3 H2 8992 4.100 -3.815 -3.074 + 895TIP3 OH2 8993 4.072 -3.228 -3.954 + 895TIP3 H1 8994 3.992 -3.269 -3.991 + 895TIP3 H2 8995 4.049 -3.213 -3.860 + 896TIP3 OH2 8996 4.208 -3.224 -2.832 + 896TIP3 H1 8997 4.182 -3.233 -2.740 + 896TIP3 H2 8998 4.213 -3.128 -2.845 + 897TIP3 OH2 8999 3.575 -3.273 -3.378 + 897TIP3 H1 9000 3.632 -3.276 -3.457 + 897TIP3 H2 9001 3.593 -3.358 -3.336 + 898TIP3 OH2 9002 4.284 -3.081 -4.052 + 898TIP3 H1 9003 4.254 -2.990 -4.032 + 898TIP3 H2 9004 4.207 -3.133 -4.021 + 899TIP3 OH2 9005 3.304 -3.444 -2.852 + 899TIP3 H1 9006 3.320 -3.489 -2.766 + 899TIP3 H2 9007 3.244 -3.505 -2.898 + 900TIP3 OH2 9008 4.001 -3.494 -2.649 + 900TIP3 H1 9009 3.966 -3.523 -2.735 + 900TIP3 H2 9010 4.096 -3.517 -2.659 + 901TIP3 OH2 9011 3.820 -2.944 -3.650 + 901TIP3 H1 9012 3.848 -2.853 -3.670 + 901TIP3 H2 9013 3.723 -2.937 -3.664 + 902TIP3 OH2 9014 3.423 -3.450 -4.199 + 902TIP3 H1 9015 3.479 -3.384 -4.152 + 902TIP3 H2 9016 3.334 -3.429 -4.165 + 903TIP3 OH2 9017 3.995 -3.175 -3.694 + 903TIP3 H1 9018 3.970 -3.083 -3.676 + 903TIP3 H2 9019 3.924 -3.223 -3.648 + 904TIP3 OH2 9020 4.020 -2.744 -3.049 + 904TIP3 H1 9021 4.077 -2.673 -3.086 + 904TIP3 H2 9022 4.085 -2.795 -3.000 + 905TIP3 OH2 9023 3.831 -2.644 -3.740 + 905TIP3 H1 9024 3.740 -2.648 -3.711 + 905TIP3 H2 9025 3.862 -2.558 -3.707 + 906TIP3 OH2 9026 3.437 -3.962 -2.892 + 906TIP3 H1 9027 3.346 -3.942 -2.924 + 906TIP3 H2 9028 3.420 -4.048 -2.849 + 907TIP3 OH2 9029 3.407 -2.797 -3.046 + 907TIP3 H1 9030 3.437 -2.889 -3.045 + 907TIP3 H2 9031 3.442 -2.766 -2.962 + 908TIP3 OH2 9032 4.016 -2.941 -4.332 + 908TIP3 H1 9033 4.074 -3.017 -4.349 + 908TIP3 H2 9034 3.972 -2.968 -4.249 + 909TIP3 OH2 9035 3.886 -2.990 -4.078 + 909TIP3 H1 9036 3.925 -3.039 -4.004 + 909TIP3 H2 9037 3.896 -2.897 -4.048 + 910TIP3 OH2 9038 3.558 -3.245 -4.035 + 910TIP3 H1 9039 3.485 -3.204 -3.985 + 910TIP3 H2 9040 3.608 -3.166 -4.060 + 911TIP3 OH2 9041 4.329 -3.929 -2.977 + 911TIP3 H1 9042 4.392 -4.003 -2.988 + 911TIP3 H2 9043 4.270 -3.956 -3.049 + 912TIP3 OH2 9044 4.169 -2.822 -4.025 + 912TIP3 H1 9045 4.088 -2.773 -4.001 + 912TIP3 H2 9046 4.210 -2.761 -4.088 + 913TIP3 OH2 9047 4.132 -3.867 -3.815 + 913TIP3 H1 9048 4.196 -3.797 -3.788 + 913TIP3 H2 9049 4.097 -3.888 -3.726 + 914TIP3 OH2 9050 4.147 -3.763 -2.879 + 914TIP3 H1 9051 4.183 -3.701 -2.815 + 914TIP3 H2 9052 4.221 -3.826 -2.895 + 915TIP3 OH2 9053 4.198 -4.170 -3.689 + 915TIP3 H1 9054 4.171 -4.085 -3.650 + 915TIP3 H2 9055 4.271 -4.145 -3.749 + 916TIP3 OH2 9056 3.896 -2.710 -4.022 + 916TIP3 H1 9057 3.898 -2.623 -4.067 + 916TIP3 H2 9058 3.869 -2.684 -3.931 + 917TIP3 OH2 9059 3.767 -4.044 -4.073 + 917TIP3 H1 9060 3.762 -3.965 -4.016 + 917TIP3 H2 9061 3.853 -4.081 -4.045 + 918TIP3 OH2 9062 3.604 -2.950 -4.161 + 918TIP3 H1 9063 3.678 -2.916 -4.108 + 918TIP3 H2 9064 3.650 -3.003 -4.227 + 919TIP3 OH2 9065 3.431 -3.734 -4.255 + 919TIP3 H1 9066 3.445 -3.638 -4.239 + 919TIP3 H2 9067 3.340 -3.735 -4.288 + 920TIP3 OH2 9068 3.435 -4.244 -3.355 + 920TIP3 H1 9069 3.478 -4.246 -3.442 + 920TIP3 H2 9070 3.455 -4.334 -3.325 + 921TIP3 OH2 9071 3.342 -2.595 -2.625 + 921TIP3 H1 9072 3.403 -2.625 -2.554 + 921TIP3 H2 9073 3.305 -2.681 -2.655 + 922TIP3 OH2 9074 3.813 -2.691 -2.451 + 922TIP3 H1 9075 3.881 -2.756 -2.429 + 922TIP3 H2 9076 3.790 -2.719 -2.541 + 923TIP3 OH2 9077 4.232 -2.757 -4.318 + 923TIP3 H1 9078 4.152 -2.813 -4.325 + 923TIP3 H2 9079 4.297 -2.815 -4.358 + 924TIP3 OH2 9080 3.341 -3.236 -2.516 + 924TIP3 H1 9081 3.350 -3.326 -2.553 + 924TIP3 H2 9082 3.264 -3.204 -2.568 + 925TIP3 OH2 9083 3.764 -3.201 -4.317 + 925TIP3 H1 9084 3.792 -3.242 -4.234 + 925TIP3 H2 9085 3.848 -3.190 -4.366 + 926TIP3 OH2 9086 4.008 -3.214 -2.584 + 926TIP3 H1 9087 3.978 -3.181 -2.671 + 926TIP3 H2 9088 4.014 -3.311 -2.599 + 927TIP3 OH2 9089 4.272 -3.081 -4.352 + 927TIP3 H1 9090 4.322 -3.044 -4.276 + 927TIP3 H2 9091 4.333 -3.149 -4.383 + 928TIP3 OH2 9092 3.427 -3.525 -2.599 + 928TIP3 H1 9093 3.503 -3.585 -2.598 + 928TIP3 H2 9094 3.422 -3.499 -2.506 + 929TIP3 OH2 9095 3.865 -3.384 -4.095 + 929TIP3 H1 9096 3.806 -3.427 -4.031 + 929TIP3 H2 9097 3.901 -3.460 -4.143 + 930TIP3 OH2 9098 3.796 -3.604 -2.852 + 930TIP3 H1 9099 3.738 -3.527 -2.838 + 930TIP3 H2 9100 3.852 -3.573 -2.925 + 931TIP3 OH2 9101 3.999 -3.592 -4.269 + 931TIP3 H1 9102 3.981 -3.582 -4.363 + 931TIP3 H2 9103 4.090 -3.561 -4.259 + 932TIP3 OH2 9104 4.283 -3.359 -2.484 + 932TIP3 H1 9105 4.352 -3.389 -2.543 + 932TIP3 H2 9106 4.267 -3.441 -2.434 + 933TIP3 OH2 9107 3.852 -3.879 -2.742 + 933TIP3 H1 9108 3.864 -3.942 -2.815 + 933TIP3 H2 9109 3.839 -3.795 -2.791 + 934TIP3 OH2 9110 3.890 -4.041 -3.003 + 934TIP3 H1 9111 3.943 -3.981 -3.060 + 934TIP3 H2 9112 3.800 -4.026 -3.036 + 935TIP3 OH2 9113 4.068 -3.493 -2.967 + 935TIP3 H1 9114 4.136 -3.491 -3.036 + 935TIP3 H2 9115 4.028 -3.405 -2.978 + 936TIP3 OH2 9116 3.675 -3.698 -2.558 + 936TIP3 H1 9117 3.622 -3.780 -2.563 + 936TIP3 H2 9118 3.754 -3.723 -2.609 + 937TIP3 OH2 9119 3.948 -4.280 -2.886 + 937TIP3 H1 9120 3.943 -4.187 -2.920 + 937TIP3 H2 9121 3.864 -4.314 -2.920 + 938TIP3 OH2 9122 4.106 -3.856 -2.588 + 938TIP3 H1 9123 4.070 -3.887 -2.503 + 938TIP3 H2 9124 4.030 -3.875 -2.647 + 939TIP3 OH2 9125 3.552 -3.959 -2.575 + 939TIP3 H1 9126 3.526 -4.019 -2.647 + 939TIP3 H2 9127 3.506 -3.997 -2.499 + 940TIP3 OH2 9128 4.054 -4.147 -2.471 + 940TIP3 H1 9129 4.027 -4.228 -2.517 + 940TIP3 H2 9130 3.971 -4.095 -2.468 + 941TIP3 OH2 9131 3.960 -2.462 -4.172 + 941TIP3 H1 9132 4.055 -2.445 -4.163 + 941TIP3 H2 9133 3.933 -2.399 -4.241 + 942TIP3 OH2 9134 3.332 -3.053 -4.201 + 942TIP3 H1 9135 3.421 -3.013 -4.193 + 942TIP3 H2 9136 3.340 -3.106 -4.281 + 943TIP3 OH2 9137 3.236 -2.498 -3.720 + 943TIP3 H1 9138 3.165 -2.535 -3.776 + 943TIP3 H2 9139 3.242 -2.567 -3.651 + 944TIP3 OH2 9140 3.239 -2.676 -3.505 + 944TIP3 H1 9141 3.254 -2.770 -3.527 + 944TIP3 H2 9142 3.303 -2.665 -3.433 + 945TIP3 OH2 9143 3.280 -3.368 -3.280 + 945TIP3 H1 9144 3.304 -3.355 -3.373 + 945TIP3 H2 9145 3.368 -3.385 -3.241 + 946TIP3 OH2 9146 3.267 -3.836 -2.625 + 946TIP3 H1 9147 3.358 -3.858 -2.646 + 946TIP3 H2 9148 3.223 -3.922 -2.632 + 947TIP3 OH2 9149 3.342 -3.991 -3.361 + 947TIP3 H1 9150 3.373 -4.083 -3.350 + 947TIP3 H2 9151 3.416 -3.941 -3.323 + 948TIP3 OH2 9152 3.203 -3.728 -3.257 + 948TIP3 H1 9153 3.262 -3.731 -3.334 + 948TIP3 H2 9154 3.239 -3.653 -3.209 + 949TIP3 OH2 9155 3.257 -4.103 -3.854 + 949TIP3 H1 9156 3.162 -4.095 -3.871 + 949TIP3 H2 9157 3.295 -4.033 -3.912 + 950TIP3 OH2 9158 3.232 -4.127 -2.998 + 950TIP3 H1 9159 3.235 -4.221 -2.973 + 950TIP3 H2 9160 3.212 -4.133 -3.092 + 951TIP3 OH2 9161 3.456 -2.895 -2.566 + 951TIP3 H1 9162 3.384 -2.900 -2.631 + 951TIP3 H2 9163 3.409 -2.901 -2.482 + 952TIP3 OH2 9164 3.740 -2.795 -2.996 + 952TIP3 H1 9165 3.710 -2.712 -3.037 + 952TIP3 H2 9166 3.836 -2.789 -3.015 + 953TIP3 OH2 9167 4.220 -2.635 -2.710 + 953TIP3 H1 9168 4.205 -2.671 -2.621 + 953TIP3 H2 9169 4.314 -2.613 -2.704 + 954TIP3 OH2 9170 3.478 -2.501 -2.965 + 954TIP3 H1 9171 3.422 -2.438 -3.013 + 954TIP3 H2 9172 3.441 -2.498 -2.876 + 955TIP3 OH2 9173 3.732 -2.523 -3.106 + 955TIP3 H1 9174 3.645 -2.506 -3.066 + 955TIP3 H2 9175 3.735 -2.458 -3.178 + 956TIP3 OH2 9176 4.197 -2.548 -3.154 + 956TIP3 H1 9177 4.178 -2.500 -3.236 + 956TIP3 H2 9178 4.258 -2.489 -3.109 + 957TIP3 OH2 9179 3.430 -2.624 -3.270 + 957TIP3 H1 9180 3.436 -2.676 -3.187 + 957TIP3 H2 9181 3.507 -2.661 -3.318 + 958TIP3 OH2 9182 3.640 -2.718 -3.409 + 958TIP3 H1 9183 3.616 -2.804 -3.450 + 958TIP3 H2 9184 3.736 -2.726 -3.396 + 959TIP3 OH2 9185 3.921 -2.698 -3.340 + 959TIP3 H1 9186 3.935 -2.792 -3.362 + 959TIP3 H2 9187 3.920 -2.702 -3.243 + 960TIP3 OH2 9188 4.259 -4.143 -3.401 + 960TIP3 H1 9189 4.179 -4.198 -3.389 + 960TIP3 H2 9190 4.292 -4.176 -3.485 + 961TIP3 OH2 9191 3.479 -4.284 -3.678 + 961TIP3 H1 9192 3.386 -4.298 -3.701 + 961TIP3 H2 9193 3.505 -4.369 -3.643 + 962TIP3 OH2 9194 3.340 -4.282 -4.068 + 962TIP3 H1 9195 3.391 -4.230 -4.134 + 962TIP3 H2 9196 3.305 -4.212 -4.011 + 963TIP3 OH2 9197 3.934 -4.257 -3.675 + 963TIP3 H1 9198 4.026 -4.223 -3.668 + 963TIP3 H2 9199 3.918 -4.289 -3.586 + 964TIP3 OH2 9200 3.379 -2.690 -3.997 + 964TIP3 H1 9201 3.289 -2.695 -4.032 + 964TIP3 H2 9202 3.367 -2.635 -3.919 + 965TIP3 OH2 9203 3.528 -4.125 -4.224 + 965TIP3 H1 9204 3.592 -4.163 -4.286 + 965TIP3 H2 9205 3.586 -4.062 -4.177 + 966TIP3 OH2 9206 4.051 -4.065 -3.985 + 966TIP3 H1 9207 4.065 -4.147 -3.934 + 966TIP3 H2 9208 4.065 -3.995 -3.918 + 967TIP3 OH2 9209 4.270 -2.544 -4.143 + 967TIP3 H1 9210 4.355 -2.504 -4.167 + 967TIP3 H2 9211 4.252 -2.600 -4.222 + 968TIP3 OH2 9212 3.440 -4.178 -2.729 + 968TIP3 H1 9213 3.396 -4.260 -2.701 + 968TIP3 H2 9214 3.529 -4.213 -2.745 + 969TIP3 OH2 9215 3.732 -4.279 -2.467 + 969TIP3 H1 9216 3.820 -4.303 -2.504 + 969TIP3 H2 9217 3.709 -4.359 -2.419 + 970TIP3 OH2 9218 3.573 -2.584 -4.228 + 970TIP3 H1 9219 3.520 -2.571 -4.148 + 970TIP3 H2 9220 3.627 -2.659 -4.204 + 971TIP3 OH2 9221 -3.162 -1.483 -3.631 + 971TIP3 H1 9222 -3.161 -1.387 -3.616 + 971TIP3 H2 9223 -3.240 -1.493 -3.687 + 972TIP3 OH2 9224 -3.265 -1.536 -3.318 + 972TIP3 H1 9225 -3.272 -1.594 -3.240 + 972TIP3 H2 9226 -3.298 -1.594 -3.388 + 973TIP3 OH2 9227 -4.024 -1.578 -3.158 + 973TIP3 H1 9228 -4.033 -1.651 -3.094 + 973TIP3 H2 9229 -3.964 -1.519 -3.112 + 974TIP3 OH2 9230 -2.905 -1.254 -3.480 + 974TIP3 H1 9231 -2.938 -1.326 -3.425 + 974TIP3 H2 9232 -2.879 -1.190 -3.412 + 975TIP3 OH2 9233 -3.956 -1.114 -3.304 + 975TIP3 H1 9234 -3.984 -1.206 -3.322 + 975TIP3 H2 9235 -3.868 -1.128 -3.265 + 976TIP3 OH2 9236 -4.202 -1.814 -3.845 + 976TIP3 H1 9237 -4.209 -1.729 -3.799 + 976TIP3 H2 9238 -4.290 -1.850 -3.826 + 977TIP3 OH2 9239 -4.198 -1.554 -3.615 + 977TIP3 H1 9240 -4.190 -1.600 -3.530 + 977TIP3 H2 9241 -4.122 -1.494 -3.613 + 978TIP3 OH2 9242 -3.202 -0.727 -3.435 + 978TIP3 H1 9243 -3.142 -0.800 -3.462 + 978TIP3 H2 9244 -3.231 -0.755 -3.347 + 979TIP3 OH2 9245 -3.421 -1.286 -3.264 + 979TIP3 H1 9246 -3.386 -1.357 -3.321 + 979TIP3 H2 9247 -3.342 -1.267 -3.211 + 980TIP3 OH2 9248 -2.563 -2.131 -3.201 + 980TIP3 H1 9249 -2.535 -2.073 -3.127 + 980TIP3 H2 9250 -2.498 -2.105 -3.269 + 981TIP3 OH2 9251 -3.100 -1.852 -3.214 + 981TIP3 H1 9252 -3.082 -1.948 -3.206 + 981TIP3 H2 9253 -3.104 -1.841 -3.310 + 982TIP3 OH2 9254 -3.793 -2.051 -3.507 + 982TIP3 H1 9255 -3.787 -1.963 -3.550 + 982TIP3 H2 9256 -3.838 -2.102 -3.577 + 983TIP3 OH2 9257 -3.014 -2.043 -3.678 + 983TIP3 H1 9258 -2.956 -2.077 -3.606 + 983TIP3 H2 9259 -2.950 -1.994 -3.730 + 984TIP3 OH2 9260 -4.137 -1.779 -3.451 + 984TIP3 H1 9261 -4.080 -1.820 -3.384 + 984TIP3 H2 9262 -4.121 -1.836 -3.527 + 985TIP3 OH2 9263 -3.587 -1.640 -3.513 + 985TIP3 H1 9264 -3.521 -1.697 -3.469 + 985TIP3 H2 9265 -3.644 -1.706 -3.556 + 986TIP3 OH2 9266 -2.486 -1.996 -2.952 + 986TIP3 H1 9267 -2.548 -1.926 -2.977 + 986TIP3 H2 9268 -2.507 -2.005 -2.858 + 987TIP3 OH2 9269 -3.918 -2.169 -3.088 + 987TIP3 H1 9270 -3.964 -2.122 -3.160 + 987TIP3 H2 9271 -3.981 -2.154 -3.014 + 988TIP3 OH2 9272 -3.169 -1.197 -3.750 + 988TIP3 H1 9273 -3.204 -1.217 -3.838 + 988TIP3 H2 9274 -3.213 -1.112 -3.730 + 989TIP3 OH2 9275 -3.629 -1.385 -3.081 + 989TIP3 H1 9276 -3.702 -1.327 -3.049 + 989TIP3 H2 9277 -3.569 -1.320 -3.120 + 990TIP3 OH2 9278 -2.837 -2.108 -3.469 + 990TIP3 H1 9279 -2.868 -2.170 -3.402 + 990TIP3 H2 9280 -2.778 -2.051 -3.417 + 991TIP3 OH2 9281 -3.957 -1.967 -3.296 + 991TIP3 H1 9282 -3.895 -1.908 -3.249 + 991TIP3 H2 9283 -3.897 -2.003 -3.365 + 992TIP3 OH2 9284 -3.833 -1.193 -3.012 + 992TIP3 H1 9285 -3.820 -1.096 -3.016 + 992TIP3 H2 9286 -3.886 -1.196 -2.931 + 993TIP3 OH2 9287 -4.188 -1.238 -3.915 + 993TIP3 H1 9288 -4.253 -1.213 -3.984 + 993TIP3 H2 9289 -4.205 -1.172 -3.846 + 994TIP3 OH2 9290 -2.849 -1.087 -3.206 + 994TIP3 H1 9291 -2.943 -1.068 -3.222 + 994TIP3 H2 9292 -2.808 -1.004 -3.236 + 995TIP3 OH2 9293 -2.820 -2.196 -3.087 + 995TIP3 H1 9294 -2.896 -2.154 -3.131 + 995TIP3 H2 9295 -2.746 -2.176 -3.147 + 996TIP3 OH2 9296 -3.565 -2.462 -3.440 + 996TIP3 H1 9297 -3.476 -2.427 -3.434 + 996TIP3 H2 9298 -3.615 -2.404 -3.383 + 997TIP3 OH2 9299 -3.020 -0.889 -3.581 + 997TIP3 H1 9300 -2.970 -0.966 -3.614 + 997TIP3 H2 9301 -2.953 -0.818 -3.592 + 998TIP3 OH2 9302 -2.874 -1.103 -3.721 + 998TIP3 H1 9303 -2.930 -1.149 -3.785 + 998TIP3 H2 9304 -2.879 -1.162 -3.644 + 999TIP3 OH2 9305 -3.291 -1.535 -3.904 + 999TIP3 H1 9306 -3.358 -1.470 -3.934 + 999TIP3 H2 9307 -3.220 -1.521 -3.968 + 1000TIP3 OH2 9308 -3.273 -1.708 -4.206 + 1000TIP3 H1 9309 -3.206 -1.673 -4.144 + 1000TIP3 H2 9310 -3.217 -1.769 -4.260 + 1001TIP3 OH2 9311 -2.559 -1.595 -3.079 + 1001TIP3 H1 9312 -2.623 -1.524 -3.066 + 1001TIP3 H2 9313 -2.508 -1.563 -3.156 + 1002TIP3 OH2 9314 -2.945 -1.532 -3.795 + 1002TIP3 H1 9315 -3.013 -1.509 -3.727 + 1002TIP3 H2 9316 -2.883 -1.585 -3.741 + 1003TIP3 OH2 9317 -2.957 -1.679 -2.908 + 1003TIP3 H1 9318 -2.968 -1.615 -2.836 + 1003TIP3 H2 9319 -3.024 -1.647 -2.971 + 1004TIP3 OH2 9320 -3.779 -1.449 -3.618 + 1004TIP3 H1 9321 -3.815 -1.493 -3.698 + 1004TIP3 H2 9322 -3.718 -1.517 -3.584 + 1005TIP3 OH2 9323 -3.643 -1.109 -3.345 + 1005TIP3 H1 9324 -3.657 -1.153 -3.430 + 1005TIP3 H2 9325 -3.566 -1.157 -3.310 + 1006TIP3 OH2 9326 -3.727 -1.573 -3.273 + 1006TIP3 H1 9327 -3.666 -1.564 -3.349 + 1006TIP3 H2 9328 -3.694 -1.505 -3.211 + 1007TIP3 OH2 9329 -3.119 -1.024 -3.210 + 1007TIP3 H1 9330 -3.138 -0.949 -3.151 + 1007TIP3 H2 9331 -3.155 -1.101 -3.162 + 1008TIP3 OH2 9332 -3.035 -1.584 -4.058 + 1008TIP3 H1 9333 -2.994 -1.557 -3.973 + 1008TIP3 H2 9334 -2.975 -1.541 -4.121 + 1009TIP3 OH2 9335 -3.956 -1.506 -2.870 + 1009TIP3 H1 9336 -3.947 -1.448 -2.791 + 1009TIP3 H2 9337 -4.054 -1.508 -2.877 + 1010TIP3 OH2 9338 -3.302 -0.924 -3.696 + 1010TIP3 H1 9339 -3.255 -0.896 -3.616 + 1010TIP3 H2 9340 -3.351 -0.844 -3.720 + 1011TIP3 OH2 9341 -2.696 -2.412 -4.077 + 1011TIP3 H1 9342 -2.784 -2.392 -4.040 + 1011TIP3 H2 9343 -2.666 -2.326 -4.107 + 1012TIP3 OH2 9344 -3.887 -1.580 -3.870 + 1012TIP3 H1 9345 -3.916 -1.499 -3.917 + 1012TIP3 H2 9346 -3.961 -1.640 -3.887 + 1013TIP3 OH2 9347 -2.590 -0.985 -4.251 + 1013TIP3 H1 9348 -2.559 -0.905 -4.206 + 1013TIP3 H2 9349 -2.515 -1.046 -4.241 + 1014TIP3 OH2 9350 -4.275 -1.298 -3.021 + 1014TIP3 H1 9351 -4.293 -1.340 -3.107 + 1014TIP3 H2 9352 -4.313 -1.361 -2.959 + 1015TIP3 OH2 9353 -4.275 -1.008 -3.316 + 1015TIP3 H1 9354 -4.198 -1.060 -3.291 + 1015TIP3 H2 9355 -4.307 -0.973 -3.232 + 1016TIP3 OH2 9356 -2.444 -0.957 -2.721 + 1016TIP3 H1 9357 -2.455 -1.053 -2.732 + 1016TIP3 H2 9358 -2.532 -0.930 -2.686 + 1017TIP3 OH2 9359 -3.385 -1.043 -2.837 + 1017TIP3 H1 9360 -3.362 -0.961 -2.790 + 1017TIP3 H2 9361 -3.476 -1.058 -2.806 + 1018TIP3 OH2 9362 -3.346 -0.654 -3.848 + 1018TIP3 H1 9363 -3.347 -0.641 -3.944 + 1018TIP3 H2 9364 -3.343 -0.563 -3.813 + 1019TIP3 OH2 9365 -3.978 -0.739 -3.677 + 1019TIP3 H1 9366 -3.954 -0.782 -3.592 + 1019TIP3 H2 9367 -4.054 -0.795 -3.700 + 1020TIP3 OH2 9368 -3.024 -0.693 -4.139 + 1020TIP3 H1 9369 -2.978 -0.751 -4.203 + 1020TIP3 H2 9370 -3.020 -0.746 -4.058 + 1021TIP3 OH2 9371 -3.075 -0.765 -3.863 + 1021TIP3 H1 9372 -3.168 -0.748 -3.841 + 1021TIP3 H2 9373 -3.053 -0.832 -3.796 + 1022TIP3 OH2 9374 -2.762 -1.816 -2.681 + 1022TIP3 H1 9375 -2.816 -1.783 -2.754 + 1022TIP3 H2 9376 -2.761 -1.912 -2.697 + 1023TIP3 OH2 9377 -4.115 -1.145 -2.834 + 1023TIP3 H1 9378 -4.040 -1.186 -2.788 + 1023TIP3 H2 9379 -4.150 -1.214 -2.894 + 1024TIP3 OH2 9380 -3.746 -2.300 -3.287 + 1024TIP3 H1 9381 -3.828 -2.317 -3.338 + 1024TIP3 H2 9382 -3.778 -2.234 -3.224 + 1025TIP3 OH2 9383 -3.335 -2.382 -2.885 + 1025TIP3 H1 9384 -3.269 -2.428 -2.871 + 1025TIP3 H2 9385 -3.319 -2.296 -2.817 + 1026TIP3 OH2 9386 -3.000 -1.973 -2.876 + 1026TIP3 H1 9387 -3.053 -1.990 -2.796 + 1026TIP3 H2 9388 -3.002 -1.876 -2.884 + 1027TIP3 OH2 9389 -2.814 -1.504 -4.252 + 1027TIP3 H1 9390 -2.861 -1.517 -4.336 + 1027TIP3 H2 9391 -2.783 -1.414 -4.265 + 1028TIP3 OH2 9392 -3.334 -2.123 -4.191 + 1028TIP3 H1 9393 -3.392 -2.103 -4.117 + 1028TIP3 H2 9394 -3.388 -2.182 -4.245 + 1029TIP3 OH2 9395 -3.760 -1.830 -3.147 + 1029TIP3 H1 9396 -3.821 -1.819 -3.072 + 1029TIP3 H2 9397 -3.757 -1.739 -3.183 + 1030TIP3 OH2 9398 -3.769 -1.821 -3.661 + 1030TIP3 H1 9399 -3.865 -1.829 -3.673 + 1030TIP3 H2 9400 -3.738 -1.837 -3.751 + 1031TIP3 OH2 9401 -3.221 -1.782 -3.797 + 1031TIP3 H1 9402 -3.253 -1.692 -3.821 + 1031TIP3 H2 9403 -3.144 -1.790 -3.856 + 1032TIP3 OH2 9404 -3.279 -1.751 -2.649 + 1032TIP3 H1 9405 -3.336 -1.820 -2.609 + 1032TIP3 H2 9406 -3.195 -1.765 -2.601 + 1033TIP3 OH2 9407 -3.122 -1.827 -3.507 + 1033TIP3 H1 9408 -3.153 -1.768 -3.579 + 1033TIP3 H2 9409 -3.102 -1.907 -3.559 + 1034TIP3 OH2 9410 -4.019 -1.816 -2.966 + 1034TIP3 H1 9411 -4.002 -1.773 -2.882 + 1034TIP3 H2 9412 -4.051 -1.903 -2.938 + 1035TIP3 OH2 9413 -3.652 -2.076 -4.308 + 1035TIP3 H1 9414 -3.699 -2.101 -4.228 + 1035TIP3 H2 9415 -3.720 -2.021 -4.352 + 1036TIP3 OH2 9416 -4.321 -2.046 -3.596 + 1036TIP3 H1 9417 -4.305 -2.076 -3.505 + 1036TIP3 H2 9418 -4.287 -2.120 -3.647 + 1037TIP3 OH2 9419 -4.207 -2.028 -4.043 + 1037TIP3 H1 9420 -4.148 -1.985 -4.107 + 1037TIP3 H2 9421 -4.275 -1.961 -4.032 + 1038TIP3 OH2 9422 -3.206 -1.657 -3.053 + 1038TIP3 H1 9423 -3.165 -1.730 -3.106 + 1038TIP3 H2 9424 -3.248 -1.708 -2.981 + 1039TIP3 OH2 9425 -3.504 -2.072 -3.572 + 1039TIP3 H1 9426 -3.595 -2.067 -3.535 + 1039TIP3 H2 9427 -3.451 -2.084 -3.492 + 1040TIP3 OH2 9428 -4.029 -1.945 -3.682 + 1040TIP3 H1 9429 -4.103 -1.915 -3.740 + 1040TIP3 H2 9430 -4.003 -2.028 -3.725 + 1041TIP3 OH2 9431 -3.669 -1.909 -3.930 + 1041TIP3 H1 9432 -3.575 -1.887 -3.924 + 1041TIP3 H2 9433 -3.702 -1.844 -3.996 + 1042TIP3 OH2 9434 -3.057 -2.150 -3.260 + 1042TIP3 H1 9435 -3.115 -2.151 -3.181 + 1042TIP3 H2 9436 -3.119 -2.179 -3.329 + 1043TIP3 OH2 9437 -3.809 -1.794 -4.156 + 1043TIP3 H1 9438 -3.876 -1.835 -4.213 + 1043TIP3 H2 9439 -3.741 -1.767 -4.219 + 1044TIP3 OH2 9440 -2.742 -0.582 -2.592 + 1044TIP3 H1 9441 -2.731 -0.524 -2.669 + 1044TIP3 H2 9442 -2.692 -0.533 -2.525 + 1045TIP3 OH2 9443 -3.966 -1.342 -2.639 + 1045TIP3 H1 9444 -3.895 -1.293 -2.593 + 1045TIP3 H2 9445 -4.042 -1.303 -2.593 + 1046TIP3 OH2 9446 -3.390 -1.811 -3.377 + 1046TIP3 H1 9447 -3.312 -1.851 -3.418 + 1046TIP3 H2 9448 -3.406 -1.869 -3.300 + 1047TIP3 OH2 9449 -3.868 -2.176 -3.751 + 1047TIP3 H1 9450 -3.926 -2.254 -3.750 + 1047TIP3 H2 9451 -3.810 -2.194 -3.826 + 1048TIP3 OH2 9452 -3.488 -1.961 -3.151 + 1048TIP3 H1 9453 -3.569 -1.906 -3.148 + 1048TIP3 H2 9454 -3.443 -1.936 -3.068 + 1049TIP3 OH2 9455 -3.472 -1.329 -3.959 + 1049TIP3 H1 9456 -3.552 -1.373 -3.995 + 1049TIP3 H2 9457 -3.496 -1.318 -3.864 + 1050TIP3 OH2 9458 -2.763 -1.383 -3.058 + 1050TIP3 H1 9459 -2.712 -1.329 -3.121 + 1050TIP3 H2 9460 -2.843 -1.402 -3.111 + 1051TIP3 OH2 9461 -3.070 -2.057 -4.172 + 1051TIP3 H1 9462 -3.166 -2.047 -4.183 + 1051TIP3 H2 9463 -3.043 -1.977 -4.123 + 1052TIP3 OH2 9464 -3.300 -1.326 -2.829 + 1052TIP3 H1 9465 -3.342 -1.359 -2.747 + 1052TIP3 H2 9466 -3.333 -1.234 -2.830 + 1053TIP3 OH2 9467 -3.002 -1.863 -3.988 + 1053TIP3 H1 9468 -2.915 -1.880 -3.945 + 1053TIP3 H2 9469 -2.988 -1.774 -4.027 + 1054TIP3 OH2 9470 -3.982 -1.398 -3.394 + 1054TIP3 H1 9471 -3.909 -1.399 -3.457 + 1054TIP3 H2 9472 -3.963 -1.475 -3.338 + 1055TIP3 OH2 9473 -3.234 -1.190 -4.069 + 1055TIP3 H1 9474 -3.262 -1.102 -4.038 + 1055TIP3 H2 9475 -3.311 -1.243 -4.042 + 1056TIP3 OH2 9476 -4.234 -1.543 -2.824 + 1056TIP3 H1 9477 -4.233 -1.605 -2.749 + 1056TIP3 H2 9478 -4.286 -1.592 -2.891 + 1057TIP3 OH2 9479 -3.543 -1.607 -2.649 + 1057TIP3 H1 9480 -3.578 -1.632 -2.737 + 1057TIP3 H2 9481 -3.448 -1.628 -2.660 + 1058TIP3 OH2 9482 -2.530 -1.850 -3.998 + 1058TIP3 H1 9483 -2.592 -1.870 -4.070 + 1058TIP3 H2 9484 -2.517 -1.756 -4.016 + 1059TIP3 OH2 9485 -2.514 -1.255 -2.746 + 1059TIP3 H1 9486 -2.604 -1.235 -2.776 + 1059TIP3 H2 9487 -2.468 -1.271 -2.831 + 1060TIP3 OH2 9488 -2.708 -0.997 -3.992 + 1060TIP3 H1 9489 -2.736 -1.072 -3.939 + 1060TIP3 H2 9490 -2.673 -1.038 -4.072 + 1061TIP3 OH2 9491 -2.984 -1.468 -3.242 + 1061TIP3 H1 9492 -3.076 -1.484 -3.273 + 1061TIP3 H2 9493 -2.936 -1.536 -3.294 + 1062TIP3 OH2 9494 -3.725 -1.058 -3.658 + 1062TIP3 H1 9495 -3.687 -0.969 -3.663 + 1062TIP3 H2 9496 -3.819 -1.039 -3.671 + 1063TIP3 OH2 9497 -4.158 -1.563 -4.191 + 1063TIP3 H1 9498 -4.083 -1.504 -4.167 + 1063TIP3 H2 9499 -4.232 -1.506 -4.170 + 1064TIP3 OH2 9500 -3.543 -1.287 -3.692 + 1064TIP3 H1 9501 -3.573 -1.196 -3.676 + 1064TIP3 H2 9502 -3.615 -1.337 -3.650 + 1065TIP3 OH2 9503 -3.522 -0.863 -3.057 + 1065TIP3 H1 9504 -3.468 -0.786 -3.080 + 1065TIP3 H2 9505 -3.467 -0.908 -2.991 + 1066TIP3 OH2 9506 -3.681 -0.766 -3.737 + 1066TIP3 H1 9507 -3.777 -0.754 -3.723 + 1066TIP3 H2 9508 -3.647 -0.679 -3.707 + 1067TIP3 OH2 9509 -3.156 -1.280 -3.070 + 1067TIP3 H1 9510 -3.207 -1.317 -2.995 + 1067TIP3 H2 9511 -3.106 -1.357 -3.103 + 1068TIP3 OH2 9512 -2.970 -1.162 -4.195 + 1068TIP3 H1 9513 -2.921 -1.204 -4.121 + 1068TIP3 H2 9514 -3.060 -1.167 -4.159 + 1069TIP3 OH2 9515 -2.908 -0.862 -2.880 + 1069TIP3 H1 9516 -2.986 -0.849 -2.939 + 1069TIP3 H2 9517 -2.859 -0.780 -2.904 + 1070TIP3 OH2 9518 -2.480 -0.712 -4.160 + 1070TIP3 H1 9519 -2.411 -0.644 -4.144 + 1070TIP3 H2 9520 -2.560 -0.661 -4.135 + 1071TIP3 OH2 9521 -4.100 -2.086 -2.888 + 1071TIP3 H1 9522 -4.186 -2.046 -2.910 + 1071TIP3 H2 9523 -4.123 -2.170 -2.845 + 1072TIP3 OH2 9524 -2.871 -1.299 -3.970 + 1072TIP3 H1 9525 -2.898 -1.368 -3.906 + 1072TIP3 H2 9526 -2.774 -1.300 -3.960 + 1073TIP3 OH2 9527 -4.122 -0.904 -3.032 + 1073TIP3 H1 9528 -4.111 -0.999 -3.045 + 1073TIP3 H2 9529 -4.080 -0.899 -2.945 + 1074TIP3 OH2 9530 -3.520 -1.054 -4.326 + 1074TIP3 H1 9531 -3.484 -1.140 -4.354 + 1074TIP3 H2 9532 -3.575 -1.081 -4.250 + 1075TIP3 OH2 9533 -3.663 -1.099 -4.077 + 1075TIP3 H1 9534 -3.616 -1.150 -4.010 + 1075TIP3 H2 9535 -3.646 -1.007 -4.049 + 1076TIP3 OH2 9536 -3.983 -1.363 -4.035 + 1076TIP3 H1 9537 -4.060 -1.323 -3.988 + 1076TIP3 H2 9538 -3.941 -1.282 -4.067 + 1077TIP3 OH2 9539 -3.205 -2.118 -3.037 + 1077TIP3 H1 9540 -3.149 -2.077 -2.970 + 1077TIP3 H2 9541 -3.263 -2.176 -2.986 + 1078TIP3 OH2 9542 -3.163 -2.175 -3.915 + 1078TIP3 H1 9543 -3.136 -2.126 -3.994 + 1078TIP3 H2 9544 -3.116 -2.127 -3.845 + 1079TIP3 OH2 9545 -3.368 -0.941 -4.029 + 1079TIP3 H1 9546 -3.446 -0.890 -4.001 + 1079TIP3 H2 9547 -3.317 -0.873 -4.073 + 1080TIP3 OH2 9548 -3.398 -2.015 -3.822 + 1080TIP3 H1 9549 -3.338 -1.937 -3.823 + 1080TIP3 H2 9550 -3.443 -2.002 -3.735 + 1081TIP3 OH2 9551 -3.361 -1.874 -2.901 + 1081TIP3 H1 9552 -3.365 -1.822 -2.819 + 1081TIP3 H2 9553 -3.313 -1.952 -2.869 + 1082TIP3 OH2 9554 -3.648 -0.822 -4.025 + 1082TIP3 H1 9555 -3.645 -0.736 -4.071 + 1082TIP3 H2 9556 -3.663 -0.794 -3.932 + 1083TIP3 OH2 9557 -3.761 -2.162 -4.054 + 1083TIP3 H1 9558 -3.757 -2.075 -4.011 + 1083TIP3 H2 9559 -3.670 -2.194 -4.049 + 1084TIP3 OH2 9560 -2.740 -2.070 -2.814 + 1084TIP3 H1 9561 -2.837 -2.061 -2.826 + 1084TIP3 H2 9562 -2.716 -2.096 -2.904 + 1085TIP3 OH2 9563 -2.889 -1.688 -3.409 + 1085TIP3 H1 9564 -2.972 -1.732 -3.435 + 1085TIP3 H2 9565 -2.841 -1.759 -3.361 + 1086TIP3 OH2 9566 -3.934 -1.060 -4.162 + 1086TIP3 H1 9567 -3.853 -1.038 -4.113 + 1086TIP3 H2 9568 -3.898 -1.120 -4.229 + 1087TIP3 OH2 9569 -4.099 -1.848 -4.260 + 1087TIP3 H1 9570 -4.105 -1.753 -4.239 + 1087TIP3 H2 9571 -4.189 -1.867 -4.291 + 1088TIP3 OH2 9572 -2.779 -0.805 -3.261 + 1088TIP3 H1 9573 -2.807 -0.729 -3.316 + 1088TIP3 H2 9574 -2.686 -0.781 -3.247 + 1089TIP3 OH2 9575 -4.023 -2.364 -3.374 + 1089TIP3 H1 9576 -4.060 -2.362 -3.465 + 1089TIP3 H2 9577 -4.069 -2.441 -3.335 + 1090TIP3 OH2 9578 -4.132 -0.984 -3.741 + 1090TIP3 H1 9579 -4.228 -0.966 -3.736 + 1090TIP3 H2 9580 -4.109 -0.957 -3.831 + 1091TIP3 OH2 9581 -4.213 -0.711 -2.635 + 1091TIP3 H1 9582 -4.146 -0.704 -2.563 + 1091TIP3 H2 9583 -4.215 -0.808 -2.642 + 1092TIP3 OH2 9584 -3.704 -0.792 -2.461 + 1092TIP3 H1 9585 -3.655 -0.866 -2.424 + 1092TIP3 H2 9586 -3.744 -0.836 -2.538 + 1093TIP3 OH2 9587 -3.305 -0.870 -4.333 + 1093TIP3 H1 9588 -3.386 -0.925 -4.326 + 1093TIP3 H2 9589 -3.240 -0.939 -4.352 + 1094TIP3 OH2 9590 -3.044 -1.018 -2.631 + 1094TIP3 H1 9591 -3.117 -1.067 -2.588 + 1094TIP3 H2 9592 -3.013 -0.965 -2.555 + 1095TIP3 OH2 9593 -2.918 -0.900 -4.289 + 1095TIP3 H1 9594 -2.893 -0.981 -4.242 + 1095TIP3 H2 9595 -2.833 -0.861 -4.315 + 1096TIP3 OH2 9596 -4.216 -1.322 -2.548 + 1096TIP3 H1 9597 -4.182 -1.394 -2.604 + 1096TIP3 H2 9598 -4.276 -1.275 -2.607 + 1097TIP3 OH2 9599 -3.775 -1.296 -4.307 + 1097TIP3 H1 9600 -3.754 -1.359 -4.236 + 1097TIP3 H2 9601 -3.703 -1.306 -4.370 + 1098TIP3 OH2 9602 -3.526 -1.317 -2.614 + 1098TIP3 H1 9603 -3.598 -1.292 -2.673 + 1098TIP3 H2 9604 -3.534 -1.414 -2.607 + 1099TIP3 OH2 9605 -3.245 -1.190 -4.348 + 1099TIP3 H1 9606 -3.231 -1.177 -4.252 + 1099TIP3 H2 9607 -3.180 -1.258 -4.370 + 1100TIP3 OH2 9608 -4.139 -1.661 -2.583 + 1100TIP3 H1 9609 -4.052 -1.704 -2.595 + 1100TIP3 H2 9610 -4.122 -1.607 -2.505 + 1101TIP3 OH2 9611 -3.674 -1.498 -4.091 + 1101TIP3 H1 9612 -3.737 -1.540 -4.030 + 1101TIP3 H2 9613 -3.641 -1.573 -4.143 + 1102TIP3 OH2 9614 -3.747 -1.723 -2.853 + 1102TIP3 H1 9615 -3.806 -1.647 -2.835 + 1102TIP3 H2 9616 -3.686 -1.685 -2.918 + 1103TIP3 OH2 9617 -3.553 -1.695 -4.270 + 1103TIP3 H1 9618 -3.556 -1.708 -4.365 + 1103TIP3 H2 9619 -3.457 -1.691 -4.253 + 1104TIP3 OH2 9620 -3.228 -1.456 -2.502 + 1104TIP3 H1 9621 -3.137 -1.473 -2.531 + 1104TIP3 H2 9622 -3.247 -1.536 -2.450 + 1105TIP3 OH2 9623 -3.690 -1.994 -2.741 + 1105TIP3 H1 9624 -3.684 -2.059 -2.812 + 1105TIP3 H2 9625 -3.712 -1.913 -2.789 + 1106TIP3 OH2 9626 -3.656 -2.146 -2.997 + 1106TIP3 H1 9627 -3.608 -2.093 -3.063 + 1106TIP3 H2 9628 -3.748 -2.144 -3.031 + 1107TIP3 OH2 9629 -3.501 -1.601 -2.957 + 1107TIP3 H1 9630 -3.418 -1.607 -3.006 + 1107TIP3 H2 9631 -3.536 -1.515 -2.988 + 1108TIP3 OH2 9632 -3.042 -1.826 -2.485 + 1108TIP3 H1 9633 -3.028 -1.918 -2.459 + 1108TIP3 H2 9634 -2.958 -1.786 -2.456 + 1109TIP3 OH2 9635 -2.957 -1.512 -2.657 + 1109TIP3 H1 9636 -2.974 -1.435 -2.712 + 1109TIP3 H2 9637 -2.862 -1.529 -2.675 + 1110TIP3 OH2 9638 -3.881 -1.805 -2.565 + 1110TIP3 H1 9639 -3.930 -1.889 -2.566 + 1110TIP3 H2 9640 -3.797 -1.829 -2.606 + 1111TIP3 OH2 9641 -3.604 -2.420 -2.962 + 1111TIP3 H1 9642 -3.608 -2.325 -2.976 + 1111TIP3 H2 9643 -3.671 -2.457 -3.024 + 1112TIP3 OH2 9644 -3.456 -1.956 -2.584 + 1112TIP3 H1 9645 -3.486 -1.978 -2.494 + 1112TIP3 H2 9646 -3.538 -1.976 -2.634 + 1113TIP3 OH2 9647 -3.202 -2.064 -2.693 + 1113TIP3 H1 9648 -3.289 -2.049 -2.652 + 1113TIP3 H2 9649 -3.154 -2.105 -2.618 + 1114TIP3 OH2 9650 -3.030 -2.165 -2.463 + 1114TIP3 H1 9651 -3.041 -2.262 -2.469 + 1114TIP3 H2 9652 -3.066 -2.146 -2.375 + 1115TIP3 OH2 9653 -4.017 -2.059 -2.579 + 1115TIP3 H1 9654 -4.016 -2.132 -2.643 + 1115TIP3 H2 9655 -4.032 -2.105 -2.495 + 1116TIP3 OH2 9656 -3.601 -2.463 -2.677 + 1116TIP3 H1 9657 -3.541 -2.539 -2.673 + 1116TIP3 H2 9658 -3.600 -2.446 -2.774 + 1117TIP3 OH2 9659 -3.500 -2.276 -2.491 + 1117TIP3 H1 9660 -3.533 -2.335 -2.561 + 1117TIP3 H2 9661 -3.570 -2.208 -2.486 + 1118TIP3 OH2 9662 -3.594 -0.573 -4.172 + 1118TIP3 H1 9663 -3.499 -0.560 -4.160 + 1118TIP3 H2 9664 -3.616 -0.512 -4.245 + 1119TIP3 OH2 9665 -4.187 -1.161 -4.193 + 1119TIP3 H1 9666 -4.105 -1.109 -4.179 + 1119TIP3 H2 9667 -4.189 -1.173 -4.288 + 1120TIP3 OH2 9668 -4.272 -0.801 -3.522 + 1120TIP3 H1 9669 -4.275 -0.893 -3.488 + 1120TIP3 H2 9670 -4.245 -0.755 -3.441 + 1121TIP3 OH2 9671 -2.513 -0.693 -3.223 + 1121TIP3 H1 9672 -2.506 -0.688 -3.126 + 1121TIP3 H2 9673 -2.429 -0.654 -3.250 + 1122TIP3 OH2 9674 -2.549 -0.764 -2.942 + 1122TIP3 H1 9675 -2.595 -0.843 -2.973 + 1122TIP3 H2 9676 -2.487 -0.801 -2.878 + 1123TIP3 OH2 9677 -2.743 -1.186 -2.521 + 1123TIP3 H1 9678 -2.820 -1.191 -2.461 + 1123TIP3 H2 9679 -2.686 -1.121 -2.475 + 1124TIP3 OH2 9680 -2.586 -1.316 -3.930 + 1124TIP3 H1 9681 -2.497 -1.280 -3.917 + 1124TIP3 H2 9682 -2.590 -1.379 -3.856 + 1125TIP3 OH2 9683 -2.541 -1.515 -3.732 + 1125TIP3 H1 9684 -2.607 -1.571 -3.687 + 1125TIP3 H2 9685 -2.472 -1.502 -3.664 + 1126TIP3 OH2 9686 -2.566 -1.265 -3.235 + 1126TIP3 H1 9687 -2.505 -1.314 -3.291 + 1126TIP3 H2 9688 -2.553 -1.174 -3.267 + 1127TIP3 OH2 9689 -2.514 -1.549 -4.107 + 1127TIP3 H1 9690 -2.574 -1.517 -4.176 + 1127TIP3 H2 9691 -2.530 -1.482 -4.038 + 1128TIP3 OH2 9692 -2.694 -1.810 -4.216 + 1128TIP3 H1 9693 -2.660 -1.731 -4.261 + 1128TIP3 H2 9694 -2.642 -1.880 -4.257 + 1129TIP3 OH2 9695 -2.750 -1.700 -3.651 + 1129TIP3 H1 9696 -2.754 -1.796 -3.664 + 1129TIP3 H2 9697 -2.785 -1.691 -3.560 + 1130TIP3 OH2 9698 -4.257 -1.451 -3.256 + 1130TIP3 H1 9699 -4.220 -1.426 -3.342 + 1130TIP3 H2 9700 -4.178 -1.493 -3.214 + 1131TIP3 OH2 9701 -2.689 -1.499 -2.734 + 1131TIP3 H1 9702 -2.628 -1.575 -2.721 + 1131TIP3 H2 9703 -2.626 -1.429 -2.751 + 1132TIP3 OH2 9704 -2.529 -1.693 -2.627 + 1132TIP3 H1 9705 -2.607 -1.751 -2.644 + 1132TIP3 H2 9706 -2.458 -1.759 -2.620 + 1133TIP3 OH2 9707 -2.766 -2.145 -4.336 + 1133TIP3 H1 9708 -2.699 -2.149 -4.265 + 1133TIP3 H2 9709 -2.850 -2.161 -4.292 + 1134TIP3 OH2 9710 -2.768 -1.947 -3.838 + 1134TIP3 H1 9711 -2.739 -2.040 -3.828 + 1134TIP3 H2 9712 -2.686 -1.907 -3.872 + 1135TIP3 OH2 9713 -2.737 -1.887 -3.289 + 1135TIP3 H1 9714 -2.640 -1.878 -3.291 + 1135TIP3 H2 9715 -2.751 -1.886 -3.193 + 1136TIP3 OH2 9716 -2.720 -1.820 -3.010 + 1136TIP3 H1 9717 -2.805 -1.782 -2.980 + 1136TIP3 H2 9718 -2.668 -1.740 -3.030 + 1137TIP3 OH2 9719 -4.285 -1.959 -2.650 + 1137TIP3 H1 9720 -4.195 -1.995 -2.642 + 1137TIP3 H2 9721 -4.342 -2.033 -2.624 + 1138TIP3 OH2 9722 -2.464 -2.403 -2.479 + 1138TIP3 H1 9723 -2.424 -2.473 -2.533 + 1138TIP3 H2 9724 -2.459 -2.326 -2.538 + 1139TIP3 OH2 9725 -2.715 -2.219 -3.829 + 1139TIP3 H1 9726 -2.692 -2.260 -3.743 + 1139TIP3 H2 9727 -2.787 -2.277 -3.859 + 1140TIP3 OH2 9728 -4.194 -2.099 -3.333 + 1140TIP3 H1 9729 -4.161 -2.190 -3.330 + 1140TIP3 H2 9730 -4.116 -2.046 -3.311 + 1141TIP3 OH2 9731 -4.332 -1.840 -3.244 + 1141TIP3 H1 9732 -4.293 -1.886 -3.320 + 1141TIP3 H2 9733 -4.329 -1.747 -3.273 + 1142TIP3 OH2 9734 -2.516 -2.201 -2.663 + 1142TIP3 H1 9735 -2.603 -2.164 -2.637 + 1142TIP3 H2 9736 -2.541 -2.256 -2.739 + 1143TIP3 OH2 9737 -2.513 -2.181 -4.180 + 1143TIP3 H1 9738 -2.485 -2.257 -4.232 + 1143TIP3 H2 9739 -2.428 -2.135 -4.169 + 1144TIP3 OH2 9740 -4.316 -2.226 -3.895 + 1144TIP3 H1 9741 -4.401 -2.199 -3.931 + 1144TIP3 H2 9742 -4.258 -2.158 -3.936 + 1145TIP3 OH2 9743 -2.830 -0.687 -3.643 + 1145TIP3 H1 9744 -2.776 -0.709 -3.720 + 1145TIP3 H2 9745 -2.766 -0.642 -3.585 + 1146TIP3 OH2 9746 -4.292 -2.332 -3.059 + 1146TIP3 H1 9747 -4.359 -2.339 -2.987 + 1146TIP3 H2 9748 -4.336 -2.280 -3.128 + 1147TIP3 OH2 9749 -3.808 -0.910 -3.021 + 1147TIP3 H1 9750 -3.830 -0.817 -3.040 + 1147TIP3 H2 9751 -3.713 -0.902 -3.003 + 1148TIP3 OH2 9752 -3.345 -0.788 -2.703 + 1148TIP3 H1 9753 -3.344 -0.797 -2.606 + 1148TIP3 H2 9754 -3.266 -0.734 -2.720 + 1149TIP3 OH2 9755 -3.116 -0.642 -2.779 + 1149TIP3 H1 9756 -3.049 -0.710 -2.789 + 1149TIP3 H2 9757 -3.090 -0.602 -2.694 + 1150TIP3 OH2 9758 -2.639 -2.376 -2.858 + 1150TIP3 H1 9759 -2.721 -2.359 -2.907 + 1150TIP3 H2 9760 -2.617 -2.467 -2.889 + 1151TIP3 OH2 9761 -4.076 -0.560 -2.935 + 1151TIP3 H1 9762 -4.137 -0.554 -3.010 + 1151TIP3 H2 9763 -4.105 -0.640 -2.889 + 1152TIP3 OH2 9764 -3.819 -0.635 -3.111 + 1152TIP3 H1 9765 -3.901 -0.612 -3.065 + 1152TIP3 H2 9766 -3.815 -0.569 -3.183 + 1153TIP3 OH2 9767 -3.338 -0.640 -3.156 + 1153TIP3 H1 9768 -3.379 -0.593 -3.231 + 1153TIP3 H2 9769 -3.332 -0.567 -3.091 + 1154TIP3 OH2 9770 -3.107 -0.772 -3.062 + 1154TIP3 H1 9771 -3.192 -0.734 -3.093 + 1154TIP3 H2 9772 -3.052 -0.692 -3.062 + 1155TIP3 OH2 9773 -2.854 -0.598 -3.043 + 1155TIP3 H1 9774 -2.858 -0.501 -3.058 + 1155TIP3 H2 9775 -2.827 -0.627 -3.131 + 1156TIP3 OH2 9776 -4.116 -0.726 -3.267 + 1156TIP3 H1 9777 -4.132 -0.783 -3.188 + 1156TIP3 H2 9778 -4.049 -0.780 -3.314 + 1157TIP3 OH2 9779 -3.909 -0.862 -3.426 + 1157TIP3 H1 9780 -3.927 -0.953 -3.394 + 1157TIP3 H2 9781 -3.821 -0.846 -3.387 + 1158TIP3 OH2 9782 -3.627 -0.816 -3.339 + 1158TIP3 H1 9783 -3.615 -0.910 -3.360 + 1158TIP3 H2 9784 -3.625 -0.820 -3.242 + 1159TIP3 OH2 9785 -3.295 -2.226 -3.439 + 1159TIP3 H1 9786 -3.351 -2.291 -3.394 + 1159TIP3 H2 9787 -3.219 -2.280 -3.468 + 1160TIP3 OH2 9788 -2.802 -2.421 -3.362 + 1160TIP3 H1 9789 -2.722 -2.386 -3.404 + 1160TIP3 H2 9790 -2.874 -2.381 -3.413 + 1161TIP3 OH2 9791 -2.596 -2.305 -3.577 + 1161TIP3 H1 9792 -2.527 -2.357 -3.621 + 1161TIP3 H2 9793 -2.554 -2.217 -3.570 + 1162TIP3 OH2 9794 -4.101 -2.368 -3.661 + 1162TIP3 H1 9795 -4.180 -2.394 -3.710 + 1162TIP3 H2 9796 -4.047 -2.449 -3.665 + 1163TIP3 OH2 9797 -4.177 -2.400 -4.081 + 1163TIP3 H1 9798 -4.134 -2.330 -4.134 + 1163TIP3 H2 9799 -4.230 -2.346 -4.019 + 1164TIP3 OH2 9800 -3.047 -2.368 -3.520 + 1164TIP3 H1 9801 -3.042 -2.368 -3.618 + 1164TIP3 H2 9802 -3.074 -2.458 -3.498 + 1165TIP3 OH2 9803 -2.943 -2.365 -3.925 + 1165TIP3 H1 9804 -3.023 -2.313 -3.945 + 1165TIP3 H2 9805 -2.974 -2.456 -3.933 + 1166TIP3 OH2 9806 -4.178 -0.804 -3.992 + 1166TIP3 H1 9807 -4.266 -0.825 -4.027 + 1166TIP3 H2 9808 -4.186 -0.711 -3.971 + 1167TIP3 OH2 9809 -4.001 -2.219 -4.233 + 1167TIP3 H1 9810 -3.950 -2.290 -4.274 + 1167TIP3 H2 9811 -3.939 -2.184 -4.167 + 1168TIP3 OH2 9812 -3.298 -0.646 -4.146 + 1168TIP3 H1 9813 -3.200 -0.634 -4.150 + 1168TIP3 H2 9814 -3.308 -0.708 -4.221 + 1169TIP3 OH2 9815 -2.633 -0.727 -3.885 + 1169TIP3 H1 9816 -2.666 -0.810 -3.927 + 1169TIP3 H2 9817 -2.658 -0.660 -3.952 + 1170TIP3 OH2 9818 -4.079 -2.330 -2.703 + 1170TIP3 H1 9819 -4.124 -2.405 -2.662 + 1170TIP3 H2 9820 -3.988 -2.345 -2.672 + 1171TIP3 OH2 9821 -3.845 -2.392 -2.527 + 1171TIP3 H1 9822 -3.762 -2.426 -2.566 + 1171TIP3 H2 9823 -3.878 -2.472 -2.482 + 1172TIP3 OH2 9824 -3.980 -0.703 -4.245 + 1172TIP3 H1 9825 -4.020 -0.679 -4.160 + 1172TIP3 H2 9826 -3.918 -0.772 -4.220 + 1173TIP3 OH2 9827 -3.031 -2.460 -2.509 + 1173TIP3 H1 9828 -3.029 -2.507 -2.423 + 1173TIP3 H2 9829 -2.937 -2.464 -2.535 + 1174TIP3 OH2 9830 -2.693 -0.849 -2.649 + 1174TIP3 H1 9831 -2.778 -0.859 -2.692 + 1174TIP3 H2 9832 -2.699 -0.755 -2.619 + 1175TIP3 OH2 9833 -1.274 -1.482 -3.628 + 1175TIP3 H1 9834 -1.276 -1.386 -3.614 + 1175TIP3 H2 9835 -1.352 -1.495 -3.684 + 1176TIP3 OH2 9836 -1.390 -1.537 -3.320 + 1176TIP3 H1 9837 -1.390 -1.592 -3.240 + 1176TIP3 H2 9838 -1.417 -1.600 -3.388 + 1177TIP3 OH2 9839 -2.142 -1.578 -3.152 + 1177TIP3 H1 9840 -2.143 -1.654 -3.091 + 1177TIP3 H2 9841 -2.071 -1.525 -3.114 + 1178TIP3 OH2 9842 -1.022 -1.262 -3.488 + 1178TIP3 H1 9843 -1.058 -1.334 -3.435 + 1178TIP3 H2 9844 -0.993 -1.201 -3.419 + 1179TIP3 OH2 9845 -2.077 -1.114 -3.305 + 1179TIP3 H1 9846 -2.100 -1.206 -3.329 + 1179TIP3 H2 9847 -1.984 -1.126 -3.279 + 1180TIP3 OH2 9848 -2.376 -1.774 -3.763 + 1180TIP3 H1 9849 -2.417 -1.686 -3.753 + 1180TIP3 H2 9850 -2.446 -1.823 -3.808 + 1181TIP3 OH2 9851 -2.297 -1.529 -3.579 + 1181TIP3 H1 9852 -2.282 -1.612 -3.530 + 1181TIP3 H2 9853 -2.212 -1.518 -3.625 + 1182TIP3 OH2 9854 -1.315 -0.726 -3.432 + 1182TIP3 H1 9855 -1.257 -0.799 -3.463 + 1182TIP3 H2 9856 -1.343 -0.758 -3.345 + 1183TIP3 OH2 9857 -1.541 -1.286 -3.264 + 1183TIP3 H1 9858 -1.508 -1.359 -3.319 + 1183TIP3 H2 9859 -1.460 -1.270 -3.211 + 1184TIP3 OH2 9860 -0.674 -2.135 -3.199 + 1184TIP3 H1 9861 -0.650 -2.073 -3.128 + 1184TIP3 H2 9862 -0.613 -2.105 -3.270 + 1185TIP3 OH2 9863 -1.210 -1.852 -3.213 + 1185TIP3 H1 9864 -1.197 -1.948 -3.206 + 1185TIP3 H2 9865 -1.220 -1.841 -3.309 + 1186TIP3 OH2 9866 -1.914 -2.052 -3.505 + 1186TIP3 H1 9867 -1.899 -1.967 -3.550 + 1186TIP3 H2 9868 -1.949 -2.105 -3.579 + 1187TIP3 OH2 9869 -1.130 -2.036 -3.674 + 1187TIP3 H1 9870 -1.073 -2.080 -3.608 + 1187TIP3 H2 9871 -1.064 -1.992 -3.730 + 1188TIP3 OH2 9872 -2.244 -1.778 -3.454 + 1188TIP3 H1 9873 -2.181 -1.826 -3.397 + 1188TIP3 H2 9874 -2.236 -1.828 -3.537 + 1189TIP3 OH2 9875 -1.706 -1.640 -3.509 + 1189TIP3 H1 9876 -1.636 -1.694 -3.469 + 1189TIP3 H2 9877 -1.757 -1.707 -3.559 + 1190TIP3 OH2 9878 -0.601 -1.997 -2.951 + 1190TIP3 H1 9879 -0.660 -1.925 -2.980 + 1190TIP3 H2 9880 -0.620 -1.998 -2.856 + 1191TIP3 OH2 9881 -2.033 -2.172 -3.089 + 1191TIP3 H1 9882 -2.075 -2.122 -3.161 + 1191TIP3 H2 9883 -2.098 -2.161 -3.018 + 1192TIP3 OH2 9884 -1.281 -1.194 -3.752 + 1192TIP3 H1 9885 -1.320 -1.221 -3.835 + 1192TIP3 H2 9886 -1.329 -1.111 -3.732 + 1193TIP3 OH2 9887 -1.740 -1.384 -3.077 + 1193TIP3 H1 9888 -1.814 -1.325 -3.051 + 1193TIP3 H2 9889 -1.678 -1.322 -3.119 + 1194TIP3 OH2 9890 -0.945 -2.110 -3.470 + 1194TIP3 H1 9891 -0.987 -2.169 -3.405 + 1194TIP3 H2 9892 -0.894 -2.050 -3.413 + 1195TIP3 OH2 9893 -2.074 -1.967 -3.296 + 1195TIP3 H1 9894 -2.009 -1.911 -3.248 + 1195TIP3 H2 9895 -2.016 -2.004 -3.365 + 1196TIP3 OH2 9896 -1.943 -1.197 -3.006 + 1196TIP3 H1 9897 -1.945 -1.104 -3.033 + 1196TIP3 H2 9898 -2.028 -1.204 -2.959 + 1197TIP3 OH2 9899 -2.312 -1.226 -3.919 + 1197TIP3 H1 9900 -2.330 -1.182 -4.003 + 1197TIP3 H2 9901 -2.295 -1.152 -3.857 + 1198TIP3 OH2 9902 -0.966 -1.083 -3.240 + 1198TIP3 H1 9903 -1.063 -1.070 -3.236 + 1198TIP3 H2 9904 -0.938 -0.996 -3.275 + 1199TIP3 OH2 9905 -0.933 -2.195 -3.085 + 1199TIP3 H1 9906 -1.010 -2.156 -3.130 + 1199TIP3 H2 9907 -0.860 -2.176 -3.148 + 1200TIP3 OH2 9908 -1.619 -2.423 -3.380 + 1200TIP3 H1 9909 -1.642 -2.518 -3.385 + 1200TIP3 H2 9910 -1.702 -2.385 -3.343 + 1201TIP3 OH2 9911 -1.136 -0.887 -3.583 + 1201TIP3 H1 9912 -1.088 -0.967 -3.612 + 1201TIP3 H2 9913 -1.067 -0.819 -3.592 + 1202TIP3 OH2 9914 -0.989 -1.101 -3.722 + 1202TIP3 H1 9915 -1.044 -1.148 -3.786 + 1202TIP3 H2 9916 -0.994 -1.163 -3.646 + 1203TIP3 OH2 9917 -0.835 -1.219 -2.870 + 1203TIP3 H1 9918 -0.846 -1.284 -2.943 + 1203TIP3 H2 9919 -0.824 -1.136 -2.920 + 1204TIP3 OH2 9920 -1.406 -1.531 -3.905 + 1204TIP3 H1 9921 -1.473 -1.470 -3.940 + 1204TIP3 H2 9922 -1.334 -1.523 -3.970 + 1205TIP3 OH2 9923 -1.389 -1.706 -4.207 + 1205TIP3 H1 9924 -1.321 -1.676 -4.144 + 1205TIP3 H2 9925 -1.335 -1.767 -4.262 + 1206TIP3 OH2 9926 -0.660 -1.602 -3.076 + 1206TIP3 H1 9927 -0.732 -1.537 -3.068 + 1206TIP3 H2 9928 -0.612 -1.567 -3.154 + 1207TIP3 OH2 9929 -1.058 -1.529 -3.795 + 1207TIP3 H1 9930 -1.127 -1.509 -3.727 + 1207TIP3 H2 9931 -0.999 -1.586 -3.742 + 1208TIP3 OH2 9932 -1.075 -1.675 -2.909 + 1208TIP3 H1 9933 -1.069 -1.593 -2.858 + 1208TIP3 H2 9934 -1.140 -1.646 -2.976 + 1209TIP3 OH2 9935 -1.899 -1.452 -3.616 + 1209TIP3 H1 9936 -1.929 -1.496 -3.698 + 1209TIP3 H2 9937 -1.834 -1.516 -3.582 + 1210TIP3 OH2 9938 -1.762 -1.110 -3.343 + 1210TIP3 H1 9939 -1.773 -1.152 -3.429 + 1210TIP3 H2 9940 -1.683 -1.157 -3.308 + 1211TIP3 OH2 9941 -1.841 -1.570 -3.267 + 1211TIP3 H1 9942 -1.782 -1.567 -3.345 + 1211TIP3 H2 9943 -1.800 -1.504 -3.208 + 1212TIP3 OH2 9944 -1.245 -1.020 -3.210 + 1212TIP3 H1 9945 -1.244 -0.952 -3.139 + 1212TIP3 H2 9946 -1.268 -1.101 -3.162 + 1213TIP3 OH2 9947 -1.756 -1.139 -2.784 + 1213TIP3 H1 9948 -1.806 -1.073 -2.733 + 1213TIP3 H2 9949 -1.821 -1.165 -2.852 + 1214TIP3 OH2 9950 -1.151 -1.582 -4.057 + 1214TIP3 H1 9951 -1.109 -1.557 -3.972 + 1214TIP3 H2 9952 -1.089 -1.541 -4.121 + 1215TIP3 OH2 9953 -2.063 -1.496 -2.873 + 1215TIP3 H1 9954 -2.058 -1.442 -2.792 + 1215TIP3 H2 9955 -2.159 -1.514 -2.878 + 1216TIP3 OH2 9956 -1.418 -0.923 -3.696 + 1216TIP3 H1 9957 -1.368 -0.898 -3.617 + 1216TIP3 H2 9958 -1.465 -0.842 -3.718 + 1217TIP3 OH2 9959 -1.945 -0.922 -2.702 + 1217TIP3 H1 9960 -1.958 -0.917 -2.798 + 1217TIP3 H2 9961 -2.033 -0.947 -2.669 + 1218TIP3 OH2 9962 -0.811 -2.416 -4.057 + 1218TIP3 H1 9963 -0.908 -2.408 -4.047 + 1218TIP3 H2 9964 -0.790 -2.336 -4.107 + 1219TIP3 OH2 9965 -2.006 -1.577 -3.862 + 1219TIP3 H1 9966 -2.030 -1.502 -3.920 + 1219TIP3 H2 9967 -2.072 -1.643 -3.888 + 1220TIP3 OH2 9968 -0.701 -0.982 -4.256 + 1220TIP3 H1 9969 -0.672 -0.906 -4.203 + 1220TIP3 H2 9970 -0.630 -1.048 -4.239 + 1221TIP3 OH2 9971 -2.405 -1.311 -2.991 + 1221TIP3 H1 9972 -2.442 -1.314 -3.081 + 1221TIP3 H2 9973 -2.385 -1.406 -2.974 + 1222TIP3 OH2 9974 -2.395 -1.019 -3.295 + 1222TIP3 H1 9975 -2.302 -1.047 -3.293 + 1222TIP3 H2 9976 -2.396 -0.952 -3.224 + 1223TIP3 OH2 9977 -0.557 -0.955 -2.721 + 1223TIP3 H1 9978 -0.567 -1.050 -2.739 + 1223TIP3 H2 9979 -0.648 -0.932 -2.691 + 1224TIP3 OH2 9980 -1.492 -1.033 -2.841 + 1224TIP3 H1 9981 -1.484 -0.952 -2.787 + 1224TIP3 H2 9982 -1.582 -1.064 -2.816 + 1225TIP3 OH2 9983 -1.461 -0.654 -3.847 + 1225TIP3 H1 9984 -1.462 -0.642 -3.944 + 1225TIP3 H2 9985 -1.457 -0.562 -3.814 + 1226TIP3 OH2 9986 -2.083 -0.741 -3.681 + 1226TIP3 H1 9987 -2.066 -0.783 -3.594 + 1226TIP3 H2 9988 -2.170 -0.779 -3.702 + 1227TIP3 OH2 9989 -1.138 -0.691 -4.133 + 1227TIP3 H1 9990 -1.094 -0.752 -4.196 + 1227TIP3 H2 9991 -1.138 -0.744 -4.051 + 1228TIP3 OH2 9992 -1.190 -0.766 -3.862 + 1228TIP3 H1 9993 -1.283 -0.749 -3.840 + 1228TIP3 H2 9994 -1.168 -0.834 -3.796 + 1229TIP3 OH2 9995 -0.878 -1.821 -2.677 + 1229TIP3 H1 9996 -0.930 -1.781 -2.749 + 1229TIP3 H2 9997 -0.874 -1.914 -2.706 + 1230TIP3 OH2 9998 -2.184 -1.155 -2.863 + 1230TIP3 H1 9999 -2.154 -1.202 -2.782 + 1230TIP3 H210000 -2.254 -1.214 -2.898 + 1231TIP3 OH210001 -1.862 -2.308 -3.289 + 1231TIP3 H110002 -1.944 -2.315 -3.341 + 1231TIP3 H210003 -1.886 -2.236 -3.229 + 1232TIP3 OH210004 -1.425 -2.351 -2.925 + 1232TIP3 H110005 -1.373 -2.403 -2.861 + 1232TIP3 H210006 -1.516 -2.384 -2.912 + 1233TIP3 OH210007 -1.108 -1.971 -2.872 + 1233TIP3 H110008 -1.170 -1.987 -2.798 + 1233TIP3 H210009 -1.116 -1.875 -2.887 + 1234TIP3 OH210010 -0.929 -1.503 -4.250 + 1234TIP3 H110011 -0.976 -1.520 -4.333 + 1234TIP3 H210012 -0.896 -1.414 -4.268 + 1235TIP3 OH210013 -1.442 -2.112 -4.216 + 1235TIP3 H110014 -1.497 -2.109 -4.137 + 1235TIP3 H210015 -1.488 -2.181 -4.266 + 1236TIP3 OH210016 -1.877 -1.830 -3.150 + 1236TIP3 H110017 -1.931 -1.818 -3.070 + 1236TIP3 H210018 -1.869 -1.738 -3.184 + 1237TIP3 OH210019 -1.882 -1.821 -3.661 + 1237TIP3 H110020 -1.977 -1.833 -3.677 + 1237TIP3 H210021 -1.847 -1.842 -3.750 + 1238TIP3 OH210022 -1.314 -1.768 -3.785 + 1238TIP3 H110023 -1.355 -1.685 -3.818 + 1238TIP3 H210024 -1.250 -1.788 -3.856 + 1239TIP3 OH210025 -1.402 -1.745 -2.647 + 1239TIP3 H110026 -1.453 -1.821 -2.611 + 1239TIP3 H210027 -1.315 -1.759 -2.606 + 1240TIP3 OH210028 -1.235 -1.827 -3.505 + 1240TIP3 H110029 -1.263 -1.769 -3.580 + 1240TIP3 H210030 -1.214 -1.908 -3.556 + 1241TIP3 OH210031 -2.145 -1.811 -2.963 + 1241TIP3 H110032 -2.111 -1.785 -2.877 + 1241TIP3 H210033 -2.177 -1.902 -2.944 + 1242TIP3 OH210034 -1.764 -2.066 -4.311 + 1242TIP3 H110035 -1.801 -2.100 -4.227 + 1242TIP3 H210036 -1.843 -2.021 -4.348 + 1243TIP3 OH210037 -2.456 -2.064 -3.601 + 1243TIP3 H110038 -2.395 -2.069 -3.525 + 1243TIP3 H210039 -2.406 -2.105 -3.673 + 1244TIP3 OH210040 -2.301 -2.023 -4.038 + 1244TIP3 H110041 -2.243 -1.978 -4.101 + 1244TIP3 H210042 -2.366 -1.954 -4.018 + 1245TIP3 OH210043 -1.326 -1.658 -3.059 + 1245TIP3 H110044 -1.282 -1.731 -3.109 + 1245TIP3 H210045 -1.359 -1.706 -2.981 + 1246TIP3 OH210046 -1.604 -2.063 -3.557 + 1246TIP3 H110047 -1.699 -2.068 -3.535 + 1246TIP3 H210048 -1.563 -2.083 -3.471 + 1247TIP3 OH210049 -2.147 -1.941 -3.690 + 1247TIP3 H110050 -2.229 -1.915 -3.736 + 1247TIP3 H210051 -2.118 -2.020 -3.738 + 1248TIP3 OH210052 -1.787 -1.899 -3.920 + 1248TIP3 H110053 -1.690 -1.898 -3.916 + 1248TIP3 H210054 -1.809 -1.843 -3.997 + 1249TIP3 OH210055 -1.166 -2.149 -3.256 + 1249TIP3 H110056 -1.230 -2.148 -3.181 + 1249TIP3 H210057 -1.224 -2.183 -3.326 + 1250TIP3 OH210058 -1.930 -1.784 -4.160 + 1250TIP3 H110059 -1.990 -1.839 -4.213 + 1250TIP3 H210060 -1.854 -1.774 -4.218 + 1251TIP3 OH210061 -0.866 -0.572 -2.590 + 1251TIP3 H110062 -0.842 -0.525 -2.671 + 1251TIP3 H210063 -0.800 -0.538 -2.527 + 1252TIP3 OH210064 -2.075 -1.310 -2.647 + 1252TIP3 H110065 -2.008 -1.302 -2.576 + 1252TIP3 H210066 -2.156 -1.309 -2.593 + 1253TIP3 OH210067 -1.503 -1.808 -3.375 + 1253TIP3 H110068 -1.430 -1.852 -3.420 + 1253TIP3 H210069 -1.520 -1.869 -3.300 + 1254TIP3 OH210070 -1.972 -2.167 -3.762 + 1254TIP3 H110071 -2.027 -2.245 -3.748 + 1254TIP3 H210072 -1.890 -2.206 -3.796 + 1255TIP3 OH210073 -1.605 -1.962 -3.151 + 1255TIP3 H110074 -1.684 -1.905 -3.149 + 1255TIP3 H210075 -1.558 -1.938 -3.069 + 1256TIP3 OH210076 -1.591 -1.324 -3.961 + 1256TIP3 H110077 -1.668 -1.374 -3.995 + 1256TIP3 H210078 -1.611 -1.319 -3.864 + 1257TIP3 OH210079 -0.869 -1.408 -3.087 + 1257TIP3 H110080 -0.820 -1.353 -3.152 + 1257TIP3 H210081 -0.955 -1.419 -3.132 + 1258TIP3 OH210082 -1.175 -2.047 -4.183 + 1258TIP3 H110083 -1.273 -2.051 -4.186 + 1258TIP3 H210084 -1.156 -1.971 -4.125 + 1259TIP3 OH210085 -1.429 -1.323 -2.829 + 1259TIP3 H110086 -1.457 -1.355 -2.742 + 1259TIP3 H210087 -1.458 -1.231 -2.828 + 1260TIP3 OH210088 -1.115 -1.861 -3.988 + 1260TIP3 H110089 -1.029 -1.880 -3.945 + 1260TIP3 H210090 -1.100 -1.775 -4.029 + 1261TIP3 OH210091 -2.079 -1.385 -3.378 + 1261TIP3 H110092 -2.022 -1.396 -3.457 + 1261TIP3 H210093 -2.067 -1.471 -3.333 + 1262TIP3 OH210094 -1.348 -1.189 -4.072 + 1262TIP3 H110095 -1.376 -1.102 -4.038 + 1262TIP3 H210096 -1.423 -1.244 -4.042 + 1263TIP3 OH210097 -2.356 -1.557 -2.853 + 1263TIP3 H110098 -2.338 -1.600 -2.767 + 1263TIP3 H210099 -2.415 -1.622 -2.896 + 1264TIP3 OH210100 -1.655 -1.606 -2.655 + 1264TIP3 H110101 -1.688 -1.632 -2.742 + 1264TIP3 H210102 -1.562 -1.635 -2.661 + 1265TIP3 OH210103 -1.202 -1.064 -2.882 + 1265TIP3 H110104 -1.298 -1.055 -2.887 + 1265TIP3 H210105 -1.185 -1.039 -2.789 + 1266TIP3 OH210106 -0.644 -1.851 -3.999 + 1266TIP3 H110107 -0.707 -1.872 -4.071 + 1266TIP3 H210108 -0.632 -1.757 -4.017 + 1267TIP3 OH210109 -0.603 -1.255 -2.723 + 1267TIP3 H110110 -0.697 -1.233 -2.742 + 1267TIP3 H210111 -0.569 -1.272 -2.813 + 1268TIP3 OH210112 -0.821 -0.996 -3.993 + 1268TIP3 H110113 -0.852 -1.069 -3.938 + 1268TIP3 H210114 -0.786 -1.042 -4.071 + 1269TIP3 OH210115 -1.104 -1.464 -3.257 + 1269TIP3 H110116 -1.197 -1.480 -3.280 + 1269TIP3 H210117 -1.060 -1.537 -3.306 + 1270TIP3 OH210118 -1.840 -1.057 -3.655 + 1270TIP3 H110119 -1.798 -0.970 -3.664 + 1270TIP3 H210120 -1.933 -1.037 -3.674 + 1271TIP3 OH210121 -2.234 -1.565 -4.200 + 1271TIP3 H110122 -2.178 -1.501 -4.152 + 1271TIP3 H210123 -2.323 -1.544 -4.167 + 1272TIP3 OH210124 -1.657 -1.287 -3.692 + 1272TIP3 H110125 -1.689 -1.196 -3.676 + 1272TIP3 H210126 -1.726 -1.338 -3.647 + 1273TIP3 OH210127 -1.641 -0.862 -3.055 + 1273TIP3 H110128 -1.585 -0.786 -3.082 + 1273TIP3 H210129 -1.580 -0.911 -2.998 + 1274TIP3 OH210130 -1.796 -0.766 -3.735 + 1274TIP3 H110131 -1.892 -0.753 -3.724 + 1274TIP3 H210132 -1.761 -0.679 -3.708 + 1275TIP3 OH210133 -1.301 -1.287 -3.098 + 1275TIP3 H110134 -1.329 -1.314 -3.009 + 1275TIP3 H210135 -1.226 -1.347 -3.115 + 1276TIP3 OH210136 -1.082 -1.152 -4.194 + 1276TIP3 H110137 -1.035 -1.200 -4.123 + 1276TIP3 H210138 -1.173 -1.165 -4.163 + 1277TIP3 OH210139 -1.005 -0.831 -2.860 + 1277TIP3 H110140 -1.081 -0.875 -2.900 + 1277TIP3 H210141 -0.996 -0.750 -2.914 + 1278TIP3 OH210142 -0.595 -0.712 -4.161 + 1278TIP3 H110143 -0.524 -0.646 -4.146 + 1278TIP3 H210144 -0.674 -0.660 -4.135 + 1279TIP3 OH210145 -2.220 -2.093 -2.892 + 1279TIP3 H110146 -2.312 -2.067 -2.914 + 1279TIP3 H210147 -2.234 -2.178 -2.847 + 1280TIP3 OH210148 -0.985 -1.297 -3.970 + 1280TIP3 H110149 -1.013 -1.367 -3.908 + 1280TIP3 H210150 -0.888 -1.301 -3.959 + 1281TIP3 OH210151 -2.247 -0.918 -3.049 + 1281TIP3 H110152 -2.213 -1.007 -3.032 + 1281TIP3 H210153 -2.224 -0.873 -2.966 + 1282TIP3 OH210154 -1.634 -1.054 -4.325 + 1282TIP3 H110155 -1.598 -1.139 -4.355 + 1282TIP3 H210156 -1.690 -1.083 -4.251 + 1283TIP3 OH210157 -1.781 -1.099 -4.074 + 1283TIP3 H110158 -1.728 -1.153 -4.014 + 1283TIP3 H210159 -1.758 -1.007 -4.047 + 1284TIP3 OH210160 -2.094 -1.362 -4.038 + 1284TIP3 H110161 -2.168 -1.321 -3.988 + 1284TIP3 H210162 -2.045 -1.284 -4.067 + 1285TIP3 OH210163 -1.323 -2.109 -3.036 + 1285TIP3 H110164 -1.262 -2.082 -2.965 + 1285TIP3 H210165 -1.373 -2.182 -2.995 + 1286TIP3 OH210166 -1.265 -2.152 -3.921 + 1286TIP3 H110167 -1.233 -2.104 -3.998 + 1286TIP3 H210168 -1.213 -2.114 -3.849 + 1287TIP3 OH210169 -1.484 -0.940 -4.029 + 1287TIP3 H110170 -1.561 -0.889 -4.001 + 1287TIP3 H210171 -1.432 -0.873 -4.074 + 1288TIP3 OH210172 -1.521 -1.961 -3.815 + 1288TIP3 H110173 -1.441 -1.906 -3.800 + 1288TIP3 H210174 -1.549 -1.980 -3.724 + 1289TIP3 OH210175 -1.481 -1.874 -2.900 + 1289TIP3 H110176 -1.478 -1.822 -2.818 + 1289TIP3 H210177 -1.429 -1.951 -2.876 + 1290TIP3 OH210178 -1.456 -2.261 -3.723 + 1290TIP3 H110179 -1.477 -2.192 -3.657 + 1290TIP3 H210180 -1.386 -2.217 -3.775 + 1291TIP3 OH210181 -1.763 -0.821 -4.025 + 1291TIP3 H110182 -1.759 -0.735 -4.072 + 1291TIP3 H210183 -1.777 -0.793 -3.932 + 1292TIP3 OH210184 -1.886 -2.152 -4.081 + 1292TIP3 H110185 -1.890 -2.084 -4.012 + 1292TIP3 H210186 -1.814 -2.210 -4.048 + 1293TIP3 OH210187 -0.855 -2.073 -2.810 + 1293TIP3 H110188 -0.951 -2.060 -2.825 + 1293TIP3 H210189 -0.829 -2.095 -2.900 + 1294TIP3 OH210190 -1.004 -1.689 -3.409 + 1294TIP3 H110191 -1.086 -1.734 -3.435 + 1294TIP3 H210192 -0.956 -1.760 -3.361 + 1295TIP3 OH210193 -2.052 -1.064 -4.158 + 1295TIP3 H110194 -1.970 -1.038 -4.113 + 1295TIP3 H210195 -2.015 -1.117 -4.230 + 1296TIP3 OH210196 -2.226 -1.847 -4.256 + 1296TIP3 H110197 -2.214 -1.752 -4.239 + 1296TIP3 H210198 -2.317 -1.850 -4.289 + 1297TIP3 OH210199 -0.902 -0.805 -3.272 + 1297TIP3 H110200 -0.918 -0.721 -3.319 + 1297TIP3 H210201 -0.810 -0.791 -3.243 + 1298TIP3 OH210202 -2.141 -2.352 -3.371 + 1298TIP3 H110203 -2.158 -2.355 -3.467 + 1298TIP3 H210204 -2.174 -2.439 -3.340 + 1299TIP3 OH210205 -2.254 -1.002 -3.748 + 1299TIP3 H110206 -2.331 -0.949 -3.724 + 1299TIP3 H210207 -2.213 -0.950 -3.818 + 1300TIP3 OH210208 -2.305 -0.714 -2.635 + 1300TIP3 H110209 -2.254 -0.736 -2.555 + 1300TIP3 H210210 -2.347 -0.799 -2.658 + 1301TIP3 OH210211 -1.840 -0.804 -2.448 + 1301TIP3 H110212 -1.772 -0.870 -2.427 + 1301TIP3 H210213 -1.863 -0.831 -2.539 + 1302TIP3 OH210214 -1.419 -0.871 -4.333 + 1302TIP3 H110215 -1.501 -0.925 -4.325 + 1302TIP3 H210216 -1.355 -0.941 -4.352 + 1303TIP3 OH210217 -1.193 -0.981 -2.594 + 1303TIP3 H110218 -1.234 -1.060 -2.555 + 1303TIP3 H210219 -1.126 -0.956 -2.527 + 1304TIP3 OH210220 -1.023 -0.886 -4.288 + 1304TIP3 H110221 -1.024 -0.975 -4.248 + 1304TIP3 H210222 -0.936 -0.885 -4.328 + 1305TIP3 OH210223 -2.329 -1.342 -2.536 + 1305TIP3 H110224 -2.318 -1.435 -2.560 + 1305TIP3 H210225 -2.405 -1.316 -2.591 + 1306TIP3 OH210226 -1.888 -1.288 -4.306 + 1306TIP3 H110227 -1.878 -1.361 -4.243 + 1306TIP3 H210228 -1.823 -1.311 -4.374 + 1307TIP3 OH210229 -1.651 -1.330 -2.583 + 1307TIP3 H110230 -1.683 -1.297 -2.668 + 1307TIP3 H210231 -1.645 -1.427 -2.597 + 1308TIP3 OH210232 -1.357 -1.188 -4.348 + 1308TIP3 H110233 -1.346 -1.180 -4.251 + 1308TIP3 H210234 -1.296 -1.260 -4.371 + 1309TIP3 OH210235 -1.116 -1.369 -2.844 + 1309TIP3 H110236 -1.038 -1.314 -2.862 + 1309TIP3 H210237 -1.186 -1.301 -2.844 + 1310TIP3 OH210238 -2.231 -1.631 -2.601 + 1310TIP3 H110239 -2.159 -1.697 -2.600 + 1310TIP3 H210240 -2.235 -1.609 -2.506 + 1311TIP3 OH210241 -1.786 -1.499 -4.089 + 1311TIP3 H110242 -1.848 -1.546 -4.030 + 1311TIP3 H210243 -1.752 -1.572 -4.144 + 1312TIP3 OH210244 -1.866 -1.724 -2.860 + 1312TIP3 H110245 -1.916 -1.645 -2.834 + 1312TIP3 H210246 -1.798 -1.686 -2.918 + 1313TIP3 OH210247 -1.668 -1.685 -4.277 + 1313TIP3 H110248 -1.662 -1.716 -4.369 + 1313TIP3 H210249 -1.573 -1.690 -4.251 + 1314TIP3 OH210250 -1.333 -1.452 -2.501 + 1314TIP3 H110251 -1.243 -1.472 -2.531 + 1314TIP3 H210252 -1.359 -1.536 -2.461 + 1315TIP3 OH210253 -1.803 -1.992 -2.742 + 1315TIP3 H110254 -1.798 -2.059 -2.812 + 1315TIP3 H210255 -1.826 -1.912 -2.793 + 1316TIP3 OH210256 -1.771 -2.147 -2.997 + 1316TIP3 H110257 -1.720 -2.095 -3.062 + 1316TIP3 H210258 -1.862 -2.144 -3.033 + 1317TIP3 OH210259 -1.618 -1.602 -2.957 + 1317TIP3 H110260 -1.533 -1.611 -3.004 + 1317TIP3 H210261 -1.647 -1.514 -2.987 + 1318TIP3 OH210262 -1.159 -1.808 -2.479 + 1318TIP3 H110263 -1.137 -1.901 -2.464 + 1318TIP3 H210264 -1.071 -1.768 -2.486 + 1319TIP3 OH210265 -1.061 -1.529 -2.628 + 1319TIP3 H110266 -1.096 -1.468 -2.697 + 1319TIP3 H210267 -0.972 -1.545 -2.665 + 1320TIP3 OH210268 -1.985 -1.807 -2.565 + 1320TIP3 H110269 -2.039 -1.888 -2.561 + 1320TIP3 H210270 -1.903 -1.840 -2.606 + 1321TIP3 OH210271 -1.699 -2.414 -2.962 + 1321TIP3 H110272 -1.717 -2.319 -2.977 + 1321TIP3 H210273 -1.769 -2.456 -3.015 + 1322TIP3 OH210274 -1.573 -1.957 -2.582 + 1322TIP3 H110275 -1.610 -1.979 -2.494 + 1322TIP3 H210276 -1.652 -1.976 -2.637 + 1323TIP3 OH210277 -1.319 -2.052 -2.696 + 1323TIP3 H110278 -1.408 -2.047 -2.656 + 1323TIP3 H210279 -1.274 -2.115 -2.637 + 1324TIP3 OH210280 -1.130 -2.204 -2.520 + 1324TIP3 H110281 -1.151 -2.298 -2.506 + 1324TIP3 H210282 -1.154 -2.162 -2.435 + 1325TIP3 OH210283 -2.117 -2.063 -2.579 + 1325TIP3 H110284 -2.126 -2.135 -2.644 + 1325TIP3 H210285 -2.139 -2.109 -2.496 + 1326TIP3 OH210286 -1.714 -2.464 -2.680 + 1326TIP3 H110287 -1.657 -2.542 -2.674 + 1326TIP3 H210288 -1.718 -2.450 -2.776 + 1327TIP3 OH210289 -1.619 -2.276 -2.497 + 1327TIP3 H110290 -1.651 -2.337 -2.566 + 1327TIP3 H210291 -1.691 -2.211 -2.491 + 1328TIP3 OH210292 -1.708 -0.574 -4.173 + 1328TIP3 H110293 -1.613 -0.559 -4.161 + 1328TIP3 H210294 -1.732 -0.512 -4.243 + 1329TIP3 OH210295 -2.324 -1.168 -4.197 + 1329TIP3 H110296 -2.234 -1.131 -4.197 + 1329TIP3 H210297 -2.325 -1.222 -4.277 + 1330TIP3 OH210298 -2.417 -0.618 -3.722 + 1330TIP3 H110299 -2.492 -0.651 -3.775 + 1330TIP3 H210300 -2.414 -0.683 -3.649 + 1331TIP3 OH210301 -2.383 -0.814 -3.521 + 1331TIP3 H110302 -2.413 -0.900 -3.489 + 1331TIP3 H210303 -2.352 -0.776 -3.437 + 1332TIP3 OH210304 -0.630 -0.685 -3.220 + 1332TIP3 H110305 -0.615 -0.688 -3.124 + 1332TIP3 H210306 -0.543 -0.658 -3.251 + 1333TIP3 OH210307 -0.641 -0.742 -2.932 + 1333TIP3 H110308 -0.692 -0.818 -2.967 + 1333TIP3 H210309 -0.584 -0.788 -2.868 + 1334TIP3 OH210310 -0.840 -1.198 -2.502 + 1334TIP3 H110311 -0.928 -1.190 -2.462 + 1334TIP3 H210312 -0.794 -1.118 -2.469 + 1335TIP3 OH210313 -0.700 -1.315 -3.930 + 1335TIP3 H110314 -0.610 -1.281 -3.916 + 1335TIP3 H210315 -0.706 -1.379 -3.857 + 1336TIP3 OH210316 -0.655 -1.514 -3.732 + 1336TIP3 H110317 -0.722 -1.571 -3.688 + 1336TIP3 H210318 -0.586 -1.502 -3.664 + 1337TIP3 OH210319 -0.682 -1.263 -3.234 + 1337TIP3 H110320 -0.619 -1.312 -3.290 + 1337TIP3 H210321 -0.668 -1.172 -3.264 + 1338TIP3 OH210322 -0.810 -0.971 -3.010 + 1338TIP3 H110323 -0.883 -0.931 -2.959 + 1338TIP3 H210324 -0.857 -1.008 -3.087 + 1339TIP3 OH210325 -0.626 -1.548 -4.108 + 1339TIP3 H110326 -0.690 -1.520 -4.175 + 1339TIP3 H210327 -0.645 -1.483 -4.038 + 1340TIP3 OH210328 -0.807 -1.810 -4.217 + 1340TIP3 H110329 -0.774 -1.736 -4.271 + 1340TIP3 H210330 -0.765 -1.885 -4.260 + 1341TIP3 OH210331 -0.862 -1.700 -3.651 + 1341TIP3 H110332 -0.870 -1.796 -3.666 + 1341TIP3 H210333 -0.900 -1.691 -3.561 + 1342TIP3 OH210334 -2.376 -1.480 -3.278 + 1342TIP3 H110335 -2.351 -1.475 -3.372 + 1342TIP3 H210336 -2.289 -1.503 -3.238 + 1343TIP3 OH210337 -0.800 -1.507 -2.737 + 1343TIP3 H110338 -0.727 -1.569 -2.718 + 1343TIP3 H210339 -0.754 -1.424 -2.755 + 1344TIP3 OH210340 -0.645 -1.696 -2.614 + 1344TIP3 H110341 -0.724 -1.750 -2.635 + 1344TIP3 H210342 -0.574 -1.763 -2.616 + 1345TIP3 OH210343 -0.881 -2.134 -4.340 + 1345TIP3 H110344 -0.823 -2.155 -4.266 + 1345TIP3 H210345 -0.969 -2.163 -4.312 + 1346TIP3 OH210346 -0.882 -1.946 -3.837 + 1346TIP3 H110347 -0.856 -2.041 -3.829 + 1346TIP3 H210348 -0.800 -1.909 -3.872 + 1347TIP3 OH210349 -0.851 -1.889 -3.289 + 1347TIP3 H110350 -0.753 -1.878 -3.291 + 1347TIP3 H210351 -0.866 -1.887 -3.193 + 1348TIP3 OH210352 -0.835 -1.820 -3.007 + 1348TIP3 H110353 -0.920 -1.781 -2.980 + 1348TIP3 H210354 -0.782 -1.740 -3.027 + 1349TIP3 OH210355 -2.384 -1.941 -2.642 + 1349TIP3 H110356 -2.291 -1.968 -2.633 + 1349TIP3 H210357 -2.429 -2.028 -2.635 + 1350TIP3 OH210358 -0.579 -2.405 -2.478 + 1350TIP3 H110359 -0.536 -2.473 -2.533 + 1350TIP3 H210360 -0.575 -2.327 -2.536 + 1351TIP3 OH210361 -0.831 -2.220 -3.827 + 1351TIP3 H110362 -0.818 -2.259 -3.740 + 1351TIP3 H210363 -0.903 -2.276 -3.863 + 1352TIP3 OH210364 -2.309 -2.109 -3.358 + 1352TIP3 H110365 -2.264 -2.195 -3.352 + 1352TIP3 H210366 -2.239 -2.049 -3.325 + 1353TIP3 OH210367 -2.456 -1.837 -3.255 + 1353TIP3 H110368 -2.396 -1.848 -3.330 + 1353TIP3 H210369 -2.416 -1.760 -3.211 + 1354TIP3 OH210370 -0.642 -2.200 -2.652 + 1354TIP3 H110371 -0.729 -2.157 -2.649 + 1354TIP3 H210372 -0.653 -2.254 -2.733 + 1355TIP3 OH210373 -0.627 -2.180 -4.177 + 1355TIP3 H110374 -0.605 -2.256 -4.233 + 1355TIP3 H210375 -0.542 -2.134 -4.170 + 1356TIP3 OH210376 -2.404 -2.204 -3.850 + 1356TIP3 H110377 -2.498 -2.204 -3.872 + 1356TIP3 H210378 -2.365 -2.148 -3.919 + 1357TIP3 OH210379 -0.943 -0.683 -3.642 + 1357TIP3 H110380 -0.892 -0.711 -3.720 + 1357TIP3 H210381 -0.875 -0.645 -3.585 + 1358TIP3 OH210382 -2.400 -2.319 -3.035 + 1358TIP3 H110383 -2.469 -2.348 -2.973 + 1358TIP3 H210384 -2.451 -2.270 -3.100 + 1359TIP3 OH210385 -2.199 -1.016 -2.566 + 1359TIP3 H110386 -2.272 -1.009 -2.629 + 1359TIP3 H210387 -2.243 -1.011 -2.480 + 1360TIP3 OH210388 -1.918 -0.914 -3.001 + 1360TIP3 H110389 -1.947 -0.827 -3.034 + 1360TIP3 H210390 -1.821 -0.904 -3.017 + 1361TIP3 OH210391 -1.465 -0.783 -2.699 + 1361TIP3 H110392 -1.453 -0.798 -2.604 + 1361TIP3 H210393 -1.383 -0.737 -2.723 + 1362TIP3 OH210394 -1.236 -0.636 -2.774 + 1362TIP3 H110395 -1.168 -0.702 -2.795 + 1362TIP3 H210396 -1.207 -0.605 -2.687 + 1363TIP3 OH210397 -0.754 -2.376 -2.855 + 1363TIP3 H110398 -0.834 -2.356 -2.906 + 1363TIP3 H210399 -0.732 -2.466 -2.888 + 1364TIP3 OH210400 -2.182 -0.619 -2.967 + 1364TIP3 H110401 -2.242 -0.554 -3.009 + 1364TIP3 H210402 -2.209 -0.610 -2.875 + 1365TIP3 OH210403 -1.931 -0.640 -3.112 + 1365TIP3 H110404 -2.016 -0.621 -3.067 + 1365TIP3 H210405 -1.927 -0.570 -3.179 + 1366TIP3 OH210406 -1.456 -0.640 -3.156 + 1366TIP3 H110407 -1.494 -0.594 -3.232 + 1366TIP3 H210408 -1.448 -0.567 -3.091 + 1367TIP3 OH210409 -1.222 -0.769 -3.065 + 1367TIP3 H110410 -1.307 -0.732 -3.096 + 1367TIP3 H210411 -1.166 -0.689 -3.063 + 1368TIP3 OH210412 -0.969 -0.595 -3.044 + 1368TIP3 H110413 -0.974 -0.500 -3.065 + 1368TIP3 H210414 -0.941 -0.631 -3.130 + 1369TIP3 OH210415 -2.221 -0.738 -3.273 + 1369TIP3 H110416 -2.223 -0.784 -3.186 + 1369TIP3 H210417 -2.144 -0.781 -3.315 + 1370TIP3 OH210418 -2.019 -0.862 -3.430 + 1370TIP3 H110419 -2.035 -0.955 -3.401 + 1370TIP3 H210420 -1.928 -0.847 -3.396 + 1371TIP3 OH210421 -1.744 -0.816 -3.340 + 1371TIP3 H110422 -1.725 -0.910 -3.360 + 1371TIP3 H210423 -1.737 -0.818 -3.243 + 1372TIP3 OH210424 -1.411 -2.227 -3.409 + 1372TIP3 H110425 -1.480 -2.294 -3.394 + 1372TIP3 H210426 -1.352 -2.273 -3.470 + 1373TIP3 OH210427 -0.916 -2.425 -3.362 + 1373TIP3 H110428 -0.841 -2.380 -3.405 + 1373TIP3 H210429 -0.991 -2.395 -3.417 + 1374TIP3 OH210430 -0.707 -2.315 -3.575 + 1374TIP3 H110431 -0.637 -2.355 -3.628 + 1374TIP3 H210432 -0.677 -2.223 -3.567 + 1375TIP3 OH210433 -2.176 -2.355 -3.652 + 1375TIP3 H110434 -2.262 -2.369 -3.697 + 1375TIP3 H210435 -2.133 -2.441 -3.668 + 1376TIP3 OH210436 -2.304 -2.398 -4.084 + 1376TIP3 H110437 -2.236 -2.339 -4.126 + 1376TIP3 H210438 -2.328 -2.346 -4.006 + 1377TIP3 OH210439 -1.729 -2.371 -3.665 + 1377TIP3 H110440 -1.637 -2.343 -3.679 + 1377TIP3 H210441 -1.731 -2.382 -3.570 + 1378TIP3 OH210442 -1.167 -2.369 -3.523 + 1378TIP3 H110443 -1.145 -2.383 -3.617 + 1378TIP3 H210444 -1.208 -2.454 -3.500 + 1379TIP3 OH210445 -1.066 -2.365 -3.914 + 1379TIP3 H110446 -1.145 -2.319 -3.948 + 1379TIP3 H210447 -1.092 -2.458 -3.928 + 1380TIP3 OH210448 -2.288 -0.810 -3.967 + 1380TIP3 H110449 -2.361 -0.811 -4.031 + 1380TIP3 H210450 -2.289 -0.717 -3.940 + 1381TIP3 OH210451 -2.129 -2.225 -4.223 + 1381TIP3 H110452 -2.080 -2.284 -4.281 + 1381TIP3 H210453 -2.057 -2.181 -4.174 + 1382TIP3 OH210454 -1.616 -2.207 -3.959 + 1382TIP3 H110455 -1.578 -2.263 -3.889 + 1382TIP3 H210456 -1.592 -2.120 -3.926 + 1383TIP3 OH210457 -1.412 -0.646 -4.146 + 1383TIP3 H110458 -1.315 -0.634 -4.149 + 1383TIP3 H210459 -1.423 -0.707 -4.221 + 1384TIP3 OH210460 -0.748 -0.727 -3.885 + 1384TIP3 H110461 -0.779 -0.811 -3.926 + 1384TIP3 H210462 -0.772 -0.661 -3.953 + 1385TIP3 OH210463 -2.193 -2.332 -2.703 + 1385TIP3 H110464 -2.237 -2.411 -2.665 + 1385TIP3 H210465 -2.102 -2.345 -2.671 + 1386TIP3 OH210466 -1.958 -2.393 -2.527 + 1386TIP3 H110467 -1.876 -2.430 -2.567 + 1386TIP3 H210468 -1.993 -2.472 -2.483 + 1387TIP3 OH210469 -2.088 -0.702 -4.232 + 1387TIP3 H110470 -2.130 -0.679 -4.149 + 1387TIP3 H210471 -2.025 -0.771 -4.207 + 1388TIP3 OH210472 -1.146 -2.484 -2.509 + 1388TIP3 H110473 -1.143 -2.524 -2.420 + 1388TIP3 H210474 -1.052 -2.487 -2.534 + 1389TIP3 OH210475 -0.808 -0.849 -2.640 + 1389TIP3 H110476 -0.882 -0.868 -2.700 + 1389TIP3 H210477 -0.826 -0.755 -2.619 + 1390TIP3 OH210478 0.611 -1.482 -3.627 + 1390TIP3 H110479 0.609 -1.385 -3.617 + 1390TIP3 H210480 0.536 -1.496 -3.688 + 1391TIP3 OH210481 0.496 -1.536 -3.319 + 1391TIP3 H110482 0.495 -1.593 -3.241 + 1391TIP3 H210483 0.470 -1.598 -3.389 + 1392TIP3 OH210484 -0.256 -1.577 -3.152 + 1392TIP3 H110485 -0.258 -1.652 -3.089 + 1392TIP3 H210486 -0.185 -1.523 -3.114 + 1393TIP3 OH210487 0.866 -1.262 -3.488 + 1393TIP3 H110488 0.827 -1.334 -3.436 + 1393TIP3 H210489 0.892 -1.201 -3.418 + 1394TIP3 OH210490 -0.191 -1.114 -3.305 + 1394TIP3 H110491 -0.214 -1.206 -3.329 + 1394TIP3 H210492 -0.099 -1.127 -3.279 + 1395TIP3 OH210493 -0.490 -1.774 -3.764 + 1395TIP3 H110494 -0.531 -1.687 -3.752 + 1395TIP3 H210495 -0.562 -1.824 -3.807 + 1396TIP3 OH210496 -0.411 -1.529 -3.579 + 1396TIP3 H110497 -0.396 -1.612 -3.530 + 1396TIP3 H210498 -0.326 -1.518 -3.625 + 1397TIP3 OH210499 0.571 -0.726 -3.432 + 1397TIP3 H110500 0.629 -0.799 -3.463 + 1397TIP3 H210501 0.543 -0.759 -3.346 + 1398TIP3 OH210502 0.345 -1.286 -3.264 + 1398TIP3 H110503 0.377 -1.358 -3.320 + 1398TIP3 H210504 0.426 -1.270 -3.211 + 1399TIP3 OH210505 1.207 -2.133 -3.205 + 1399TIP3 H110506 1.227 -2.082 -3.124 + 1399TIP3 H210507 1.275 -2.099 -3.266 + 1400TIP3 OH210508 0.675 -1.852 -3.213 + 1400TIP3 H110509 0.688 -1.948 -3.206 + 1400TIP3 H210510 0.665 -1.841 -3.309 + 1401TIP3 OH210511 -0.028 -2.052 -3.505 + 1401TIP3 H110512 -0.013 -1.966 -3.549 + 1401TIP3 H210513 -0.064 -2.103 -3.580 + 1402TIP3 OH210514 0.754 -2.036 -3.672 + 1402TIP3 H110515 0.815 -2.079 -3.608 + 1402TIP3 H210516 0.817 -1.991 -3.731 + 1403TIP3 OH210517 -0.359 -1.779 -3.454 + 1403TIP3 H110518 -0.296 -1.825 -3.397 + 1403TIP3 H210519 -0.350 -1.828 -3.537 + 1404TIP3 OH210520 0.178 -1.639 -3.508 + 1404TIP3 H110521 0.250 -1.694 -3.469 + 1404TIP3 H210522 0.129 -1.706 -3.559 + 1405TIP3 OH210523 1.255 -2.025 -2.957 + 1405TIP3 H110524 1.216 -1.936 -2.968 + 1405TIP3 H210525 1.294 -2.020 -2.869 + 1406TIP3 OH210526 -0.149 -2.174 -3.089 + 1406TIP3 H110527 -0.188 -2.122 -3.161 + 1406TIP3 H210528 -0.214 -2.158 -3.018 + 1407TIP3 OH210529 0.603 -1.195 -3.750 + 1407TIP3 H110530 0.570 -1.222 -3.836 + 1407TIP3 H210531 0.555 -1.112 -3.733 + 1408TIP3 OH210532 0.145 -1.384 -3.077 + 1408TIP3 H110533 0.071 -1.324 -3.052 + 1408TIP3 H210534 0.207 -1.322 -3.119 + 1409TIP3 OH210535 0.945 -2.112 -3.469 + 1409TIP3 H110536 0.899 -2.168 -3.405 + 1409TIP3 H210537 0.991 -2.050 -3.410 + 1410TIP3 OH210538 -0.188 -1.968 -3.295 + 1410TIP3 H110539 -0.124 -1.911 -3.248 + 1410TIP3 H210540 -0.131 -2.004 -3.365 + 1411TIP3 OH210541 -0.057 -1.195 -3.007 + 1411TIP3 H110542 -0.059 -1.101 -3.030 + 1411TIP3 H210543 -0.142 -1.204 -2.960 + 1412TIP3 OH210544 -0.426 -1.226 -3.919 + 1412TIP3 H110545 -0.446 -1.179 -4.003 + 1412TIP3 H210546 -0.409 -1.153 -3.856 + 1413TIP3 OH210547 0.921 -1.082 -3.238 + 1413TIP3 H110548 0.824 -1.071 -3.235 + 1413TIP3 H210549 0.948 -0.996 -3.275 + 1414TIP3 OH210550 0.951 -2.198 -3.087 + 1414TIP3 H110551 0.876 -2.156 -3.132 + 1414TIP3 H210552 1.026 -2.175 -3.146 + 1415TIP3 OH210553 0.265 -2.422 -3.382 + 1415TIP3 H110554 0.244 -2.517 -3.385 + 1415TIP3 H210555 0.184 -2.385 -3.343 + 1416TIP3 OH210556 0.750 -0.888 -3.581 + 1416TIP3 H110557 0.797 -0.967 -3.613 + 1416TIP3 H210558 0.818 -0.819 -3.593 + 1417TIP3 OH210559 0.895 -1.100 -3.720 + 1417TIP3 H110560 0.845 -1.148 -3.788 + 1417TIP3 H210561 0.891 -1.164 -3.646 + 1418TIP3 OH210562 1.050 -1.222 -2.871 + 1418TIP3 H110563 1.039 -1.285 -2.945 + 1418TIP3 H210564 1.061 -1.137 -2.918 + 1419TIP3 OH210565 0.481 -1.525 -3.901 + 1419TIP3 H110566 0.413 -1.471 -3.945 + 1419TIP3 H210567 0.550 -1.530 -3.970 + 1420TIP3 OH210568 0.526 -1.758 -4.155 + 1420TIP3 H110569 0.591 -1.688 -4.137 + 1420TIP3 H210570 0.521 -1.751 -4.252 + 1421TIP3 OH210571 1.228 -1.601 -3.078 + 1421TIP3 H110572 1.155 -1.536 -3.069 + 1421TIP3 H210573 1.276 -1.565 -3.155 + 1422TIP3 OH210574 0.830 -1.526 -3.793 + 1422TIP3 H110575 0.758 -1.507 -3.728 + 1422TIP3 H210576 0.884 -1.588 -3.742 + 1423TIP3 OH210577 0.812 -1.673 -2.909 + 1423TIP3 H110578 0.814 -1.590 -2.858 + 1423TIP3 H210579 0.746 -1.647 -2.976 + 1424TIP3 OH210580 -0.014 -1.452 -3.616 + 1424TIP3 H110581 -0.044 -1.496 -3.698 + 1424TIP3 H210582 0.052 -1.516 -3.582 + 1425TIP3 OH210583 0.124 -1.110 -3.343 + 1425TIP3 H110584 0.113 -1.152 -3.430 + 1425TIP3 H210585 0.203 -1.157 -3.309 + 1426TIP3 OH210586 0.045 -1.570 -3.267 + 1426TIP3 H110587 0.103 -1.568 -3.345 + 1426TIP3 H210588 0.086 -1.504 -3.208 + 1427TIP3 OH210589 0.642 -1.020 -3.209 + 1427TIP3 H110590 0.642 -0.952 -3.139 + 1427TIP3 H210591 0.617 -1.102 -3.162 + 1428TIP3 OH210592 0.130 -1.133 -2.781 + 1428TIP3 H110593 0.078 -1.064 -2.734 + 1428TIP3 H210594 0.067 -1.160 -2.850 + 1429TIP3 OH210595 0.733 -1.578 -4.056 + 1429TIP3 H110596 0.780 -1.555 -3.974 + 1429TIP3 H210597 0.791 -1.539 -4.124 + 1430TIP3 OH210598 -0.180 -1.487 -2.872 + 1430TIP3 H110599 -0.171 -1.444 -2.785 + 1430TIP3 H210600 -0.275 -1.510 -2.874 + 1431TIP3 OH210601 0.468 -0.923 -3.696 + 1431TIP3 H110602 0.517 -0.898 -3.617 + 1431TIP3 H210603 0.420 -0.841 -3.718 + 1432TIP3 OH210604 -0.049 -0.927 -2.688 + 1432TIP3 H110605 -0.062 -0.904 -2.781 + 1432TIP3 H210606 -0.139 -0.938 -2.654 + 1433TIP3 OH210607 1.079 -2.409 -4.058 + 1433TIP3 H110608 0.983 -2.399 -4.043 + 1433TIP3 H210609 1.101 -2.324 -4.098 + 1434TIP3 OH210610 -0.122 -1.577 -3.860 + 1434TIP3 H110611 -0.143 -1.503 -3.920 + 1434TIP3 H210612 -0.187 -1.643 -3.888 + 1435TIP3 OH210613 1.180 -0.984 -4.252 + 1435TIP3 H110614 1.213 -0.905 -4.205 + 1435TIP3 H210615 1.253 -1.047 -4.242 + 1436TIP3 OH210616 -0.515 -1.311 -2.990 + 1436TIP3 H110617 -0.559 -1.312 -3.077 + 1436TIP3 H210618 -0.501 -1.406 -2.973 + 1437TIP3 OH210619 -0.509 -1.016 -3.298 + 1437TIP3 H110620 -0.417 -1.047 -3.292 + 1437TIP3 H210621 -0.514 -0.958 -3.220 + 1438TIP3 OH210622 1.327 -0.957 -2.719 + 1438TIP3 H110623 1.317 -1.052 -2.737 + 1438TIP3 H210624 1.236 -0.934 -2.690 + 1439TIP3 OH210625 0.393 -1.026 -2.839 + 1439TIP3 H110626 0.401 -0.951 -2.777 + 1439TIP3 H210627 0.304 -1.059 -2.816 + 1440TIP3 OH210628 0.421 -0.653 -3.847 + 1440TIP3 H110629 0.425 -0.643 -3.944 + 1440TIP3 H210630 0.430 -0.562 -3.815 + 1441TIP3 OH210631 -0.199 -0.739 -3.680 + 1441TIP3 H110632 -0.179 -0.783 -3.594 + 1441TIP3 H210633 -0.283 -0.782 -3.702 + 1442TIP3 OH210634 0.747 -0.691 -4.135 + 1442TIP3 H110635 0.791 -0.749 -4.201 + 1442TIP3 H210636 0.750 -0.746 -4.055 + 1443TIP3 OH210637 0.696 -0.764 -3.860 + 1443TIP3 H110638 0.602 -0.751 -3.839 + 1443TIP3 H210639 0.719 -0.835 -3.798 + 1444TIP3 OH210640 1.006 -1.821 -2.678 + 1444TIP3 H110641 0.959 -1.782 -2.753 + 1444TIP3 H210642 1.007 -1.916 -2.704 + 1445TIP3 OH210643 -0.298 -1.158 -2.857 + 1445TIP3 H110644 -0.264 -1.210 -2.782 + 1445TIP3 H210645 -0.367 -1.215 -2.896 + 1446TIP3 OH210646 0.024 -2.310 -3.289 + 1446TIP3 H110647 -0.059 -2.315 -3.340 + 1446TIP3 H210648 0.003 -2.235 -3.230 + 1447TIP3 OH210649 0.461 -2.352 -2.925 + 1447TIP3 H110650 0.514 -2.403 -2.861 + 1447TIP3 H210651 0.370 -2.386 -2.911 + 1448TIP3 OH210652 0.771 -1.969 -2.878 + 1448TIP3 H110653 0.716 -1.987 -2.799 + 1448TIP3 H210654 0.769 -1.872 -2.886 + 1449TIP3 OH210655 0.961 -1.503 -4.261 + 1449TIP3 H110656 0.901 -1.515 -4.337 + 1449TIP3 H210657 0.992 -1.413 -4.277 + 1450TIP3 OH210658 0.447 -2.121 -4.217 + 1450TIP3 H110659 0.390 -2.100 -4.142 + 1450TIP3 H210660 0.394 -2.185 -4.265 + 1451TIP3 OH210661 0.008 -1.830 -3.150 + 1451TIP3 H110662 -0.044 -1.817 -3.069 + 1451TIP3 H210663 0.017 -1.739 -3.184 + 1452TIP3 OH210664 0.004 -1.822 -3.660 + 1452TIP3 H110665 -0.091 -1.832 -3.677 + 1452TIP3 H210666 0.040 -1.841 -3.750 + 1453TIP3 OH210667 0.572 -1.767 -3.786 + 1453TIP3 H110668 0.531 -1.686 -3.821 + 1453TIP3 H210669 0.632 -1.791 -3.859 + 1454TIP3 OH210670 0.486 -1.750 -2.652 + 1454TIP3 H110671 0.432 -1.822 -2.614 + 1454TIP3 H210672 0.572 -1.763 -2.608 + 1455TIP3 OH210673 0.650 -1.827 -3.506 + 1455TIP3 H110674 0.622 -1.769 -3.581 + 1455TIP3 H210675 0.671 -1.908 -3.556 + 1456TIP3 OH210676 -0.261 -1.811 -2.962 + 1456TIP3 H110677 -0.223 -1.785 -2.878 + 1456TIP3 H210678 -0.291 -1.902 -2.943 + 1457TIP3 OH210679 0.112 -2.081 -4.317 + 1457TIP3 H110680 0.081 -2.100 -4.226 + 1457TIP3 H210681 0.040 -2.023 -4.349 + 1458TIP3 OH210682 -0.572 -2.066 -3.600 + 1458TIP3 H110683 -0.510 -2.069 -3.525 + 1458TIP3 H210684 -0.521 -2.105 -3.673 + 1459TIP3 OH210685 -0.414 -2.024 -4.038 + 1459TIP3 H110686 -0.358 -1.975 -4.102 + 1459TIP3 H210687 -0.481 -1.957 -4.017 + 1460TIP3 OH210688 0.561 -1.658 -3.057 + 1460TIP3 H110689 0.604 -1.731 -3.108 + 1460TIP3 H210690 0.527 -1.707 -2.980 + 1461TIP3 OH210691 0.281 -2.065 -3.557 + 1461TIP3 H110692 0.186 -2.067 -3.534 + 1461TIP3 H210693 0.322 -2.082 -3.471 + 1462TIP3 OH210694 -0.263 -1.941 -3.689 + 1462TIP3 H110695 -0.344 -1.914 -3.736 + 1462TIP3 H210696 -0.233 -2.020 -3.739 + 1463TIP3 OH210697 0.098 -1.899 -3.921 + 1463TIP3 H110698 0.196 -1.898 -3.917 + 1463TIP3 H210699 0.079 -1.843 -3.999 + 1464TIP3 OH210700 0.719 -2.148 -3.257 + 1464TIP3 H110701 0.657 -2.148 -3.181 + 1464TIP3 H210702 0.660 -2.182 -3.327 + 1465TIP3 OH210703 -0.048 -1.786 -4.159 + 1465TIP3 H110704 -0.103 -1.840 -4.217 + 1465TIP3 H210705 0.032 -1.769 -4.212 + 1466TIP3 OH210706 1.023 -0.568 -2.584 + 1466TIP3 H110707 1.040 -0.527 -2.671 + 1466TIP3 H210708 1.100 -0.536 -2.533 + 1467TIP3 OH210709 -0.172 -1.306 -2.626 + 1467TIP3 H110710 -0.109 -1.288 -2.554 + 1467TIP3 H210711 -0.255 -1.312 -2.576 + 1468TIP3 OH210712 0.382 -1.809 -3.375 + 1468TIP3 H110713 0.456 -1.851 -3.421 + 1468TIP3 H210714 0.367 -1.870 -3.300 + 1469TIP3 OH210715 -0.087 -2.166 -3.762 + 1469TIP3 H110716 -0.140 -2.246 -3.747 + 1469TIP3 H210717 -0.004 -2.203 -3.796 + 1470TIP3 OH210718 0.279 -1.963 -3.150 + 1470TIP3 H110719 0.202 -1.904 -3.148 + 1470TIP3 H210720 0.328 -1.938 -3.070 + 1471TIP3 OH210721 0.290 -1.319 -3.962 + 1471TIP3 H110722 0.216 -1.374 -3.996 + 1471TIP3 H210723 0.275 -1.320 -3.864 + 1472TIP3 OH210724 1.017 -1.408 -3.086 + 1472TIP3 H110725 1.065 -1.355 -3.152 + 1472TIP3 H210726 0.931 -1.421 -3.131 + 1473TIP3 OH210727 0.707 -2.056 -4.175 + 1473TIP3 H110728 0.610 -2.051 -4.189 + 1473TIP3 H210729 0.727 -1.967 -4.138 + 1474TIP3 OH210730 0.453 -1.323 -2.824 + 1474TIP3 H110731 0.422 -1.355 -2.738 + 1474TIP3 H210732 0.422 -1.232 -2.823 + 1475TIP3 OH210733 0.771 -1.862 -3.978 + 1475TIP3 H110734 0.863 -1.874 -3.947 + 1475TIP3 H210735 0.777 -1.781 -4.032 + 1476TIP3 OH210736 -0.193 -1.385 -3.379 + 1476TIP3 H110737 -0.136 -1.396 -3.457 + 1476TIP3 H210738 -0.181 -1.470 -3.334 + 1477TIP3 OH210739 0.538 -1.189 -4.069 + 1477TIP3 H110740 0.508 -1.102 -4.036 + 1477TIP3 H210741 0.463 -1.246 -4.042 + 1478TIP3 OH210742 -0.467 -1.557 -2.850 + 1478TIP3 H110743 -0.451 -1.602 -2.764 + 1478TIP3 H210744 -0.526 -1.619 -2.895 + 1479TIP3 OH210745 0.230 -1.609 -2.653 + 1479TIP3 H110746 0.202 -1.632 -2.743 + 1479TIP3 H210747 0.325 -1.630 -2.658 + 1480TIP3 OH210748 0.685 -1.062 -2.875 + 1480TIP3 H110749 0.588 -1.053 -2.884 + 1480TIP3 H210750 0.697 -1.038 -2.781 + 1481TIP3 OH210751 1.244 -1.852 -3.999 + 1481TIP3 H110752 1.181 -1.870 -4.071 + 1481TIP3 H210753 1.255 -1.757 -4.016 + 1482TIP3 OH210754 1.282 -1.251 -2.722 + 1482TIP3 H110755 1.188 -1.235 -2.743 + 1482TIP3 H210756 1.317 -1.274 -2.810 + 1483TIP3 OH210757 1.068 -0.996 -3.990 + 1483TIP3 H110758 1.033 -1.071 -3.940 + 1483TIP3 H210759 1.096 -1.037 -4.073 + 1484TIP3 OH210760 0.782 -1.465 -3.256 + 1484TIP3 H110761 0.688 -1.480 -3.280 + 1484TIP3 H210762 0.825 -1.537 -3.306 + 1485TIP3 OH210763 0.045 -1.058 -3.654 + 1485TIP3 H110764 0.088 -0.971 -3.665 + 1485TIP3 H210765 -0.047 -1.037 -3.675 + 1486TIP3 OH210766 -0.348 -1.565 -4.201 + 1486TIP3 H110767 -0.292 -1.502 -4.153 + 1486TIP3 H210768 -0.437 -1.545 -4.166 + 1487TIP3 OH210769 0.229 -1.287 -3.688 + 1487TIP3 H110770 0.197 -1.196 -3.676 + 1487TIP3 H210771 0.158 -1.338 -3.646 + 1488TIP3 OH210772 0.244 -0.862 -3.056 + 1488TIP3 H110773 0.301 -0.787 -3.082 + 1488TIP3 H210774 0.304 -0.912 -2.998 + 1489TIP3 OH210775 0.089 -0.766 -3.736 + 1489TIP3 H110776 -0.006 -0.753 -3.724 + 1489TIP3 H210777 0.125 -0.680 -3.707 + 1490TIP3 OH210778 0.586 -1.286 -3.097 + 1490TIP3 H110779 0.556 -1.314 -3.009 + 1490TIP3 H210780 0.658 -1.347 -3.115 + 1491TIP3 OH210781 0.807 -1.154 -4.192 + 1491TIP3 H110782 0.849 -1.204 -4.120 + 1491TIP3 H210783 0.714 -1.166 -4.168 + 1492TIP3 OH210784 0.881 -0.828 -2.858 + 1492TIP3 H110785 0.805 -0.875 -2.896 + 1492TIP3 H210786 0.887 -0.749 -2.914 + 1493TIP3 OH210787 1.292 -0.713 -4.159 + 1493TIP3 H110788 1.361 -0.645 -4.145 + 1493TIP3 H210789 1.212 -0.662 -4.136 + 1494TIP3 OH210790 -0.335 -2.093 -2.892 + 1494TIP3 H110791 -0.426 -2.067 -2.915 + 1494TIP3 H210792 -0.350 -2.179 -2.849 + 1495TIP3 OH210793 0.901 -1.295 -3.968 + 1495TIP3 H110794 0.872 -1.367 -3.908 + 1495TIP3 H210795 0.998 -1.301 -3.958 + 1496TIP3 OH210796 -0.358 -0.919 -3.050 + 1496TIP3 H110797 -0.328 -1.009 -3.033 + 1496TIP3 H210798 -0.336 -0.877 -2.966 + 1497TIP3 OH210799 0.253 -1.053 -4.324 + 1497TIP3 H110800 0.295 -1.135 -4.359 + 1497TIP3 H210801 0.197 -1.089 -4.254 + 1498TIP3 OH210802 0.100 -1.100 -4.069 + 1498TIP3 H110803 0.159 -1.155 -4.016 + 1498TIP3 H210804 0.129 -1.009 -4.047 + 1499TIP3 OH210805 -0.210 -1.363 -4.040 + 1499TIP3 H110806 -0.281 -1.320 -3.988 + 1499TIP3 H210807 -0.157 -1.286 -4.065 + 1500TIP3 OH210808 0.562 -2.110 -3.037 + 1500TIP3 H110809 0.623 -2.080 -2.968 + 1500TIP3 H210810 0.514 -2.183 -2.994 + 1501TIP3 OH210811 0.621 -2.157 -3.919 + 1501TIP3 H110812 0.645 -2.110 -4.001 + 1501TIP3 H210813 0.672 -2.108 -3.853 + 1502TIP3 OH210814 0.402 -0.940 -4.027 + 1502TIP3 H110815 0.325 -0.887 -4.002 + 1502TIP3 H210816 0.454 -0.876 -4.077 + 1503TIP3 OH210817 0.364 -1.964 -3.815 + 1503TIP3 H110818 0.443 -1.908 -3.806 + 1503TIP3 H210819 0.338 -1.979 -3.722 + 1504TIP3 OH210820 0.403 -1.875 -2.901 + 1504TIP3 H110821 0.407 -1.823 -2.819 + 1504TIP3 H210822 0.457 -1.952 -2.877 + 1505TIP3 OH210823 0.429 -2.261 -3.725 + 1505TIP3 H110824 0.409 -2.192 -3.659 + 1505TIP3 H210825 0.501 -2.218 -3.776 + 1506TIP3 OH210826 0.120 -0.820 -4.025 + 1506TIP3 H110827 0.127 -0.733 -4.071 + 1506TIP3 H210828 0.110 -0.793 -3.932 + 1507TIP3 OH210829 0.000 -2.154 -4.078 + 1507TIP3 H110830 -0.006 -2.083 -4.013 + 1507TIP3 H210831 0.077 -2.204 -4.043 + 1508TIP3 OH210832 1.020 -2.073 -2.799 + 1508TIP3 H110833 0.928 -2.064 -2.832 + 1508TIP3 H210834 1.065 -2.092 -2.883 + 1509TIP3 OH210835 0.882 -1.689 -3.409 + 1509TIP3 H110836 0.799 -1.734 -3.435 + 1509TIP3 H210837 0.930 -1.760 -3.361 + 1510TIP3 OH210838 -0.167 -1.064 -4.159 + 1510TIP3 H110839 -0.085 -1.038 -4.113 + 1510TIP3 H210840 -0.127 -1.119 -4.229 + 1511TIP3 OH210841 -0.343 -1.848 -4.254 + 1511TIP3 H110842 -0.327 -1.753 -4.239 + 1511TIP3 H210843 -0.434 -1.849 -4.288 + 1512TIP3 OH210844 0.984 -0.804 -3.271 + 1512TIP3 H110845 0.967 -0.721 -3.320 + 1512TIP3 H210846 1.076 -0.789 -3.244 + 1513TIP3 OH210847 -0.254 -2.353 -3.371 + 1513TIP3 H110848 -0.273 -2.354 -3.467 + 1513TIP3 H210849 -0.290 -2.438 -3.341 + 1514TIP3 OH210850 -0.368 -1.001 -3.747 + 1514TIP3 H110851 -0.446 -0.948 -3.725 + 1514TIP3 H210852 -0.327 -0.950 -3.818 + 1515TIP3 OH210853 -0.425 -0.716 -2.628 + 1515TIP3 H110854 -0.368 -0.751 -2.559 + 1515TIP3 H210855 -0.466 -0.799 -2.660 + 1516TIP3 OH210856 0.465 -0.871 -4.332 + 1516TIP3 H110857 0.386 -0.928 -4.325 + 1516TIP3 H210858 0.532 -0.939 -4.350 + 1517TIP3 OH210859 0.688 -0.979 -2.597 + 1517TIP3 H110860 0.637 -1.047 -2.549 + 1517TIP3 H210861 0.746 -0.946 -2.526 + 1518TIP3 OH210862 0.852 -0.895 -4.288 + 1518TIP3 H110863 0.869 -0.980 -4.246 + 1518TIP3 H210864 0.939 -0.864 -4.317 + 1519TIP3 OH210865 -0.426 -1.342 -2.515 + 1519TIP3 H110866 -0.418 -1.435 -2.541 + 1519TIP3 H210867 -0.505 -1.316 -2.566 + 1520TIP3 OH210868 -0.004 -1.287 -4.306 + 1520TIP3 H110869 0.005 -1.362 -4.246 + 1520TIP3 H210870 0.057 -1.311 -4.377 + 1521TIP3 OH210871 0.246 -1.320 -2.579 + 1521TIP3 H110872 0.189 -1.294 -2.652 + 1521TIP3 H210873 0.235 -1.417 -2.578 + 1522TIP3 OH210874 0.533 -1.183 -4.346 + 1522TIP3 H110875 0.539 -1.184 -4.249 + 1522TIP3 H210876 0.589 -1.257 -4.373 + 1523TIP3 OH210877 0.770 -1.368 -2.843 + 1523TIP3 H110878 0.847 -1.313 -2.862 + 1523TIP3 H210879 0.699 -1.302 -2.842 + 1524TIP3 OH210880 -0.343 -1.630 -2.596 + 1524TIP3 H110881 -0.272 -1.697 -2.597 + 1524TIP3 H210882 -0.347 -1.613 -2.501 + 1525TIP3 OH210883 0.098 -1.500 -4.089 + 1525TIP3 H110884 0.039 -1.549 -4.030 + 1525TIP3 H210885 0.135 -1.571 -4.143 + 1526TIP3 OH210886 0.017 -1.724 -2.863 + 1526TIP3 H110887 -0.027 -1.644 -2.830 + 1526TIP3 H210888 0.088 -1.686 -2.918 + 1527TIP3 OH210889 0.196 -1.702 -4.267 + 1527TIP3 H110890 0.203 -1.712 -4.363 + 1527TIP3 H210891 0.292 -1.689 -4.252 + 1528TIP3 OH210892 0.541 -1.467 -2.506 + 1528TIP3 H110893 0.631 -1.478 -2.539 + 1528TIP3 H210894 0.525 -1.549 -2.458 + 1529TIP3 OH210895 0.081 -1.993 -2.743 + 1529TIP3 H110896 0.089 -2.059 -2.814 + 1529TIP3 H210897 0.060 -1.913 -2.793 + 1530TIP3 OH210898 0.114 -2.147 -2.998 + 1530TIP3 H110899 0.167 -2.094 -3.061 + 1530TIP3 H210900 0.024 -2.142 -3.034 + 1531TIP3 OH210901 0.267 -1.603 -2.957 + 1531TIP3 H110902 0.351 -1.612 -3.003 + 1531TIP3 H210903 0.238 -1.515 -2.986 + 1532TIP3 OH210904 0.732 -1.806 -2.469 + 1532TIP3 H110905 0.749 -1.901 -2.468 + 1532TIP3 H210906 0.820 -1.771 -2.489 + 1533TIP3 OH210907 0.824 -1.528 -2.624 + 1533TIP3 H110908 0.791 -1.468 -2.694 + 1533TIP3 H210909 0.914 -1.546 -2.659 + 1534TIP3 OH210910 -0.101 -1.806 -2.567 + 1534TIP3 H110911 -0.153 -1.888 -2.560 + 1534TIP3 H210912 -0.018 -1.837 -2.605 + 1535TIP3 OH210913 0.185 -2.414 -2.961 + 1535TIP3 H110914 0.170 -2.319 -2.977 + 1535TIP3 H210915 0.116 -2.455 -3.015 + 1536TIP3 OH210916 0.312 -1.957 -2.581 + 1536TIP3 H110917 0.276 -1.979 -2.493 + 1536TIP3 H210918 0.233 -1.975 -2.636 + 1537TIP3 OH210919 0.567 -2.053 -2.695 + 1537TIP3 H110920 0.479 -2.049 -2.654 + 1537TIP3 H210921 0.613 -2.116 -2.638 + 1538TIP3 OH210922 0.746 -2.202 -2.524 + 1538TIP3 H110923 0.737 -2.298 -2.509 + 1538TIP3 H210924 0.734 -2.164 -2.435 + 1539TIP3 OH210925 -0.233 -2.063 -2.577 + 1539TIP3 H110926 -0.239 -2.133 -2.643 + 1539TIP3 H210927 -0.254 -2.111 -2.495 + 1540TIP3 OH210928 0.169 -2.466 -2.680 + 1540TIP3 H110929 0.231 -2.541 -2.674 + 1540TIP3 H210930 0.168 -2.450 -2.776 + 1541TIP3 OH210931 0.264 -2.279 -2.494 + 1541TIP3 H110932 0.234 -2.337 -2.567 + 1541TIP3 H210933 0.196 -2.210 -2.492 + 1542TIP3 OH210934 0.177 -0.572 -4.171 + 1542TIP3 H110935 0.273 -0.561 -4.161 + 1542TIP3 H210936 0.156 -0.512 -4.245 + 1543TIP3 OH210937 -0.441 -1.161 -4.203 + 1543TIP3 H110938 -0.348 -1.132 -4.196 + 1543TIP3 H210939 -0.436 -1.227 -4.274 + 1544TIP3 OH210940 -0.535 -0.616 -3.720 + 1544TIP3 H110941 -0.607 -0.652 -3.775 + 1544TIP3 H210942 -0.528 -0.683 -3.649 + 1545TIP3 OH210943 -0.498 -0.813 -3.520 + 1545TIP3 H110944 -0.528 -0.900 -3.489 + 1545TIP3 H210945 -0.463 -0.778 -3.437 + 1546TIP3 OH210946 1.256 -0.686 -3.220 + 1546TIP3 H110947 1.271 -0.688 -3.124 + 1546TIP3 H210948 1.342 -0.657 -3.252 + 1547TIP3 OH210949 1.245 -0.742 -2.932 + 1547TIP3 H110950 1.194 -0.818 -2.967 + 1547TIP3 H210951 1.301 -0.787 -2.867 + 1548TIP3 OH210952 1.046 -1.200 -2.495 + 1548TIP3 H110953 0.958 -1.191 -2.453 + 1548TIP3 H210954 1.089 -1.116 -2.472 + 1549TIP3 OH210955 1.185 -1.315 -3.931 + 1549TIP3 H110956 1.275 -1.280 -3.918 + 1549TIP3 H210957 1.181 -1.380 -3.858 + 1550TIP3 OH210958 1.229 -1.519 -3.735 + 1550TIP3 H110959 1.159 -1.572 -3.693 + 1550TIP3 H210960 1.292 -1.504 -3.661 + 1551TIP3 OH210961 1.204 -1.266 -3.235 + 1551TIP3 H110962 1.270 -1.311 -3.290 + 1551TIP3 H210963 1.214 -1.174 -3.265 + 1552TIP3 OH210964 1.075 -0.972 -3.009 + 1552TIP3 H110965 1.002 -0.931 -2.959 + 1552TIP3 H210966 1.028 -1.008 -3.087 + 1553TIP3 OH210967 1.262 -1.546 -4.107 + 1553TIP3 H110968 1.198 -1.523 -4.176 + 1553TIP3 H210969 1.240 -1.480 -4.040 + 1554TIP3 OH210970 1.083 -1.810 -4.213 + 1554TIP3 H110971 1.107 -1.734 -4.269 + 1554TIP3 H210972 1.114 -1.884 -4.266 + 1555TIP3 OH210973 1.029 -1.701 -3.648 + 1555TIP3 H110974 1.015 -1.795 -3.668 + 1555TIP3 H210975 0.986 -1.692 -3.560 + 1556TIP3 OH210976 -0.491 -1.479 -3.280 + 1556TIP3 H110977 -0.465 -1.474 -3.373 + 1556TIP3 H210978 -0.404 -1.500 -3.239 + 1557TIP3 OH210979 1.098 -1.516 -2.714 + 1557TIP3 H110980 1.173 -1.577 -2.723 + 1557TIP3 H210981 1.134 -1.435 -2.750 + 1558TIP3 OH210982 1.265 -1.748 -2.608 + 1558TIP3 H110983 1.180 -1.781 -2.644 + 1558TIP3 H210984 1.330 -1.807 -2.648 + 1559TIP3 OH210985 1.007 -2.156 -4.340 + 1559TIP3 H110986 1.057 -2.139 -4.260 + 1559TIP3 H210987 0.914 -2.160 -4.311 + 1560TIP3 OH210988 1.008 -1.945 -3.832 + 1560TIP3 H110989 1.031 -2.041 -3.828 + 1560TIP3 H210990 1.089 -1.909 -3.873 + 1561TIP3 OH210991 1.035 -1.888 -3.288 + 1561TIP3 H110992 1.132 -1.879 -3.288 + 1561TIP3 H210993 1.018 -1.890 -3.192 + 1562TIP3 OH210994 1.050 -1.818 -3.002 + 1562TIP3 H110995 0.964 -1.778 -2.980 + 1562TIP3 H210996 1.104 -1.740 -3.027 + 1563TIP3 OH210997 -0.500 -1.944 -2.645 + 1563TIP3 H110998 -0.406 -1.967 -2.633 + 1563TIP3 H210999 -0.543 -2.030 -2.632 + 1564TIP3 OH211000 1.297 -2.396 -2.488 + 1564TIP3 H111001 1.343 -2.463 -2.541 + 1564TIP3 H211002 1.310 -2.315 -2.541 + 1565TIP3 OH211003 1.057 -2.219 -3.826 + 1565TIP3 H111004 1.066 -2.260 -3.738 + 1565TIP3 H211005 0.983 -2.271 -3.863 + 1566TIP3 OH211006 -0.423 -2.110 -3.359 + 1566TIP3 H111007 -0.376 -2.195 -3.352 + 1566TIP3 H211008 -0.354 -2.049 -3.325 + 1567TIP3 OH211009 -0.569 -1.842 -3.255 + 1567TIP3 H111010 -0.510 -1.846 -3.333 + 1567TIP3 H211011 -0.531 -1.766 -3.209 + 1568TIP3 OH211012 1.266 -2.176 -2.646 + 1568TIP3 H111013 1.177 -2.138 -2.646 + 1568TIP3 H211014 1.267 -2.224 -2.730 + 1569TIP3 OH211015 1.262 -2.183 -4.171 + 1569TIP3 H111016 1.281 -2.253 -4.234 + 1569TIP3 H211017 1.344 -2.132 -4.172 + 1570TIP3 OH211018 -0.519 -2.208 -3.852 + 1570TIP3 H111019 -0.614 -2.206 -3.872 + 1570TIP3 H211020 -0.481 -2.148 -3.920 + 1571TIP3 OH211021 0.942 -0.683 -3.642 + 1571TIP3 H111022 0.992 -0.710 -3.721 + 1571TIP3 H211023 1.012 -0.645 -3.586 + 1572TIP3 OH211024 -0.515 -2.321 -3.035 + 1572TIP3 H111025 -0.585 -2.346 -2.974 + 1572TIP3 H211026 -0.564 -2.267 -3.100 + 1573TIP3 OH211027 -0.314 -0.996 -2.560 + 1573TIP3 H111028 -0.375 -1.015 -2.633 + 1573TIP3 H211029 -0.365 -1.026 -2.483 + 1574TIP3 OH211030 -0.032 -0.911 -2.993 + 1574TIP3 H111031 -0.062 -0.826 -3.029 + 1574TIP3 H211032 0.064 -0.903 -3.011 + 1575TIP3 OH211033 0.422 -0.790 -2.668 + 1575TIP3 H111034 0.443 -0.814 -2.577 + 1575TIP3 H211035 0.503 -0.745 -2.696 + 1576TIP3 OH211036 0.643 -0.642 -2.768 + 1576TIP3 H111037 0.711 -0.707 -2.791 + 1576TIP3 H211038 0.674 -0.611 -2.681 + 1577TIP3 OH211039 1.134 -2.375 -2.849 + 1577TIP3 H111040 1.056 -2.352 -2.901 + 1577TIP3 H211041 1.158 -2.463 -2.884 + 1578TIP3 OH211042 -0.295 -0.619 -2.968 + 1578TIP3 H111043 -0.354 -0.553 -3.010 + 1578TIP3 H211044 -0.324 -0.610 -2.876 + 1579TIP3 OH211045 -0.046 -0.643 -3.112 + 1579TIP3 H111046 -0.130 -0.623 -3.068 + 1579TIP3 H211047 -0.041 -0.572 -3.179 + 1580TIP3 OH211048 0.431 -0.640 -3.156 + 1580TIP3 H111049 0.392 -0.594 -3.232 + 1580TIP3 H211050 0.437 -0.567 -3.091 + 1581TIP3 OH211051 0.664 -0.768 -3.064 + 1581TIP3 H111052 0.579 -0.733 -3.096 + 1581TIP3 H211053 0.719 -0.688 -3.065 + 1582TIP3 OH211054 0.917 -0.594 -3.044 + 1582TIP3 H111055 0.911 -0.499 -3.067 + 1582TIP3 H211056 0.944 -0.632 -3.130 + 1583TIP3 OH211057 -0.337 -0.738 -3.273 + 1583TIP3 H111058 -0.338 -0.785 -3.186 + 1583TIP3 H211059 -0.260 -0.781 -3.314 + 1584TIP3 OH211060 -0.133 -0.862 -3.430 + 1584TIP3 H111061 -0.149 -0.954 -3.402 + 1584TIP3 H211062 -0.043 -0.847 -3.396 + 1585TIP3 OH211063 0.141 -0.816 -3.340 + 1585TIP3 H111064 0.160 -0.910 -3.361 + 1585TIP3 H211065 0.149 -0.818 -3.243 + 1586TIP3 OH211066 0.475 -2.227 -3.408 + 1586TIP3 H111067 0.405 -2.295 -3.395 + 1586TIP3 H211068 0.535 -2.272 -3.470 + 1587TIP3 OH211069 0.970 -2.427 -3.364 + 1587TIP3 H111070 1.045 -2.380 -3.403 + 1587TIP3 H211071 0.895 -2.394 -3.417 + 1588TIP3 OH211072 1.179 -2.316 -3.575 + 1588TIP3 H111073 1.249 -2.356 -3.629 + 1588TIP3 H211074 1.206 -2.224 -3.567 + 1589TIP3 OH211075 -0.290 -2.355 -3.652 + 1589TIP3 H111076 -0.376 -2.367 -3.697 + 1589TIP3 H211077 -0.248 -2.441 -3.669 + 1590TIP3 OH211078 -0.410 -2.399 -4.081 + 1590TIP3 H111079 -0.351 -2.335 -4.126 + 1590TIP3 H211080 -0.444 -2.345 -4.007 + 1591TIP3 OH211081 0.157 -2.376 -3.664 + 1591TIP3 H111082 0.245 -2.340 -3.681 + 1591TIP3 H211083 0.157 -2.382 -3.568 + 1592TIP3 OH211084 0.718 -2.368 -3.523 + 1592TIP3 H111085 0.741 -2.381 -3.616 + 1592TIP3 H211086 0.679 -2.454 -3.500 + 1593TIP3 OH211087 0.826 -2.361 -3.914 + 1593TIP3 H111088 0.747 -2.312 -3.944 + 1593TIP3 H211089 0.794 -2.452 -3.924 + 1594TIP3 OH211090 -0.403 -0.810 -3.966 + 1594TIP3 H111091 -0.475 -0.811 -4.032 + 1594TIP3 H211092 -0.404 -0.717 -3.940 + 1595TIP3 OH211093 -0.243 -2.230 -4.228 + 1595TIP3 H111094 -0.186 -2.284 -4.284 + 1595TIP3 H211095 -0.178 -2.177 -4.180 + 1596TIP3 OH211096 0.263 -2.211 -3.955 + 1596TIP3 H111097 0.309 -2.262 -3.887 + 1596TIP3 H211098 0.294 -2.122 -3.931 + 1597TIP3 OH211099 0.473 -0.645 -4.148 + 1597TIP3 H111100 0.571 -0.634 -4.150 + 1597TIP3 H211101 0.464 -0.709 -4.221 + 1598TIP3 OH211102 1.137 -0.727 -3.884 + 1598TIP3 H111103 1.108 -0.811 -3.925 + 1598TIP3 H211104 1.114 -0.662 -3.953 + 1599TIP3 OH211105 -0.311 -2.333 -2.702 + 1599TIP3 H111106 -0.350 -2.414 -2.664 + 1599TIP3 H211107 -0.218 -2.343 -2.674 + 1600TIP3 OH211108 -0.073 -2.394 -2.529 + 1600TIP3 H111109 0.010 -2.427 -2.568 + 1600TIP3 H211110 -0.105 -2.474 -2.485 + 1601TIP3 OH211111 -0.204 -0.702 -4.231 + 1601TIP3 H111112 -0.243 -0.681 -4.146 + 1601TIP3 H211113 -0.137 -0.768 -4.209 + 1602TIP3 OH211114 0.741 -2.482 -2.510 + 1602TIP3 H111115 0.744 -2.524 -2.422 + 1602TIP3 H211116 0.835 -2.486 -2.536 + 1603TIP3 OH211117 1.074 -0.851 -2.638 + 1603TIP3 H111118 1.001 -0.869 -2.700 + 1603TIP3 H211119 1.059 -0.757 -2.619 + 1604TIP3 OH211120 2.494 -1.482 -3.627 + 1604TIP3 H111121 2.496 -1.385 -3.619 + 1604TIP3 H211122 2.422 -1.493 -3.691 + 1605TIP3 OH211123 2.380 -1.534 -3.320 + 1605TIP3 H111124 2.385 -1.588 -3.239 + 1605TIP3 H211125 2.361 -1.601 -3.387 + 1606TIP3 OH211126 1.633 -1.596 -3.152 + 1606TIP3 H111127 1.622 -1.672 -3.088 + 1606TIP3 H211128 1.690 -1.540 -3.097 + 1607TIP3 OH211129 2.750 -1.252 -3.478 + 1607TIP3 H111130 2.719 -1.326 -3.425 + 1607TIP3 H211131 2.783 -1.192 -3.410 + 1608TIP3 OH211132 1.696 -1.118 -3.311 + 1608TIP3 H111133 1.669 -1.208 -3.334 + 1608TIP3 H211134 1.786 -1.132 -3.278 + 1609TIP3 OH211135 1.404 -1.767 -3.758 + 1609TIP3 H111136 1.350 -1.686 -3.753 + 1609TIP3 H211137 1.340 -1.829 -3.796 + 1610TIP3 OH211138 1.455 -1.528 -3.568 + 1610TIP3 H111139 1.484 -1.611 -3.526 + 1610TIP3 H211140 1.537 -1.493 -3.606 + 1611TIP3 OH211141 2.455 -0.727 -3.432 + 1611TIP3 H111142 2.513 -0.798 -3.464 + 1611TIP3 H211143 2.429 -0.760 -3.345 + 1612TIP3 OH211144 2.233 -1.287 -3.265 + 1612TIP3 H111145 2.270 -1.359 -3.319 + 1612TIP3 H211146 2.312 -1.268 -3.211 + 1613TIP3 OH211147 3.075 -2.143 -3.184 + 1613TIP3 H111148 3.116 -2.080 -3.123 + 1613TIP3 H211149 3.128 -2.128 -3.264 + 1614TIP3 OH211150 2.563 -1.853 -3.213 + 1614TIP3 H111151 2.572 -1.949 -3.206 + 1614TIP3 H211152 2.552 -1.841 -3.309 + 1615TIP3 OH211153 1.861 -2.038 -3.515 + 1615TIP3 H111154 1.855 -1.964 -3.576 + 1615TIP3 H211155 1.831 -2.109 -3.575 + 1616TIP3 OH211156 2.641 -2.034 -3.673 + 1616TIP3 H111157 2.699 -2.078 -3.607 + 1616TIP3 H211158 2.707 -1.992 -3.730 + 1617TIP3 OH211159 1.560 -1.770 -3.474 + 1617TIP3 H111160 1.593 -1.824 -3.399 + 1617TIP3 H211161 1.516 -1.837 -3.529 + 1618TIP3 OH211162 2.018 -1.665 -3.543 + 1618TIP3 H111163 2.108 -1.670 -3.506 + 1618TIP3 H211164 2.001 -1.758 -3.552 + 1619TIP3 OH211165 3.120 -2.015 -2.928 + 1619TIP3 H111166 3.115 -1.926 -2.968 + 1619TIP3 H211167 3.168 -1.997 -2.845 + 1620TIP3 OH211168 1.719 -2.161 -3.067 + 1620TIP3 H111169 1.681 -2.110 -3.140 + 1620TIP3 H211170 1.657 -2.139 -2.996 + 1621TIP3 OH211171 2.477 -1.203 -3.748 + 1621TIP3 H111172 2.462 -1.215 -3.842 + 1621TIP3 H211173 2.443 -1.113 -3.732 + 1622TIP3 OH211174 2.029 -1.385 -3.079 + 1622TIP3 H111175 1.956 -1.326 -3.050 + 1622TIP3 H211176 2.092 -1.321 -3.118 + 1623TIP3 OH211177 2.823 -2.109 -3.469 + 1623TIP3 H111178 2.791 -2.172 -3.403 + 1623TIP3 H211179 2.878 -2.050 -3.415 + 1624TIP3 OH211180 1.695 -1.967 -3.300 + 1624TIP3 H111181 1.754 -1.916 -3.240 + 1624TIP3 H211182 1.760 -2.004 -3.363 + 1625TIP3 OH211183 1.828 -1.197 -3.011 + 1625TIP3 H111184 1.825 -1.101 -3.030 + 1625TIP3 H211185 1.745 -1.208 -2.962 + 1626TIP3 OH211186 1.460 -1.228 -3.918 + 1626TIP3 H111187 1.444 -1.189 -4.006 + 1626TIP3 H211188 1.475 -1.151 -3.861 + 1627TIP3 OH211189 2.811 -1.089 -3.219 + 1627TIP3 H111190 2.717 -1.065 -3.222 + 1627TIP3 H211191 2.853 -1.003 -3.239 + 1628TIP3 OH211192 2.148 -2.421 -3.380 + 1628TIP3 H111193 2.126 -2.516 -3.383 + 1628TIP3 H211194 2.068 -2.383 -3.339 + 1629TIP3 OH211195 2.635 -0.886 -3.584 + 1629TIP3 H111196 2.683 -0.967 -3.613 + 1629TIP3 H211197 2.704 -0.819 -3.593 + 1630TIP3 OH211198 2.777 -1.098 -3.717 + 1630TIP3 H111199 2.737 -1.151 -3.788 + 1630TIP3 H211200 2.777 -1.161 -3.643 + 1631TIP3 OH211201 2.365 -1.530 -3.904 + 1631TIP3 H111202 2.299 -1.470 -3.942 + 1631TIP3 H211203 2.438 -1.522 -3.968 + 1632TIP3 OH211204 2.382 -1.708 -4.205 + 1632TIP3 H111205 2.451 -1.675 -4.144 + 1632TIP3 H211206 2.435 -1.768 -4.261 + 1633TIP3 OH211207 3.099 -1.602 -3.075 + 1633TIP3 H111208 3.034 -1.529 -3.065 + 1633TIP3 H211209 3.151 -1.568 -3.150 + 1634TIP3 OH211210 2.711 -1.531 -3.794 + 1634TIP3 H111211 2.645 -1.510 -3.725 + 1634TIP3 H211212 2.774 -1.585 -3.743 + 1635TIP3 OH211213 2.702 -1.701 -2.901 + 1635TIP3 H111214 2.686 -1.637 -2.830 + 1635TIP3 H211215 2.635 -1.673 -2.966 + 1636TIP3 OH211216 2.005 -1.118 -3.342 + 1636TIP3 H111217 2.008 -1.146 -3.434 + 1636TIP3 H211218 2.087 -1.157 -3.306 + 1637TIP3 OH211219 1.927 -1.556 -3.277 + 1637TIP3 H111220 2.000 -1.563 -3.341 + 1637TIP3 H211221 1.967 -1.507 -3.203 + 1638TIP3 OH211222 2.522 -1.018 -3.211 + 1638TIP3 H111223 2.530 -0.950 -3.142 + 1638TIP3 H211224 2.507 -1.101 -3.161 + 1639TIP3 OH211225 2.016 -1.138 -2.786 + 1639TIP3 H111226 1.966 -1.073 -2.732 + 1639TIP3 H211227 1.949 -1.165 -2.851 + 1640TIP3 OH211228 2.620 -1.582 -4.057 + 1640TIP3 H111229 2.663 -1.557 -3.973 + 1640TIP3 H211230 2.681 -1.541 -4.122 + 1641TIP3 OH211231 1.698 -1.479 -2.887 + 1641TIP3 H111232 1.710 -1.444 -2.798 + 1641TIP3 H211233 1.616 -1.530 -2.878 + 1642TIP3 OH211234 2.350 -0.925 -3.693 + 1642TIP3 H111235 2.405 -0.898 -3.619 + 1642TIP3 H211236 2.307 -0.842 -3.720 + 1643TIP3 OH211237 1.825 -0.920 -2.701 + 1643TIP3 H111238 1.812 -0.919 -2.798 + 1643TIP3 H211239 1.737 -0.948 -2.668 + 1644TIP3 OH211240 2.957 -2.411 -4.042 + 1644TIP3 H111241 2.862 -2.395 -4.025 + 1644TIP3 H211242 2.977 -2.340 -4.104 + 1645TIP3 OH211243 3.066 -0.987 -4.247 + 1645TIP3 H111244 3.100 -0.905 -4.207 + 1645TIP3 H211245 3.143 -1.047 -4.243 + 1646TIP3 OH211246 1.371 -1.306 -2.992 + 1646TIP3 H111247 1.325 -1.310 -3.078 + 1646TIP3 H211248 1.382 -1.400 -2.970 + 1647TIP3 OH211249 1.377 -1.017 -3.298 + 1647TIP3 H111250 1.469 -1.045 -3.289 + 1647TIP3 H211251 1.368 -0.957 -3.222 + 1648TIP3 OH211252 2.278 -1.033 -2.841 + 1648TIP3 H111253 2.287 -0.952 -2.788 + 1648TIP3 H211254 2.189 -1.064 -2.816 + 1649TIP3 OH211255 2.309 -0.654 -3.847 + 1649TIP3 H111256 2.310 -0.643 -3.943 + 1649TIP3 H211257 2.314 -0.563 -3.814 + 1650TIP3 OH211258 1.687 -0.740 -3.681 + 1650TIP3 H111259 1.705 -0.784 -3.595 + 1650TIP3 H211260 1.602 -0.779 -3.704 + 1651TIP3 OH211261 2.633 -0.691 -4.135 + 1651TIP3 H111262 2.678 -0.749 -4.201 + 1651TIP3 H211263 2.636 -0.747 -4.056 + 1652TIP3 OH211264 2.582 -0.766 -3.862 + 1652TIP3 H111265 2.489 -0.749 -3.839 + 1652TIP3 H211266 2.605 -0.833 -3.796 + 1653TIP3 OH211267 2.897 -1.824 -2.683 + 1653TIP3 H111268 2.827 -1.792 -2.743 + 1653TIP3 H211269 2.904 -1.917 -2.704 + 1654TIP3 OH211270 1.589 -1.154 -2.865 + 1654TIP3 H111271 1.618 -1.201 -2.785 + 1654TIP3 H211272 1.518 -1.211 -2.899 + 1655TIP3 OH211273 1.904 -2.296 -3.286 + 1655TIP3 H111274 1.819 -2.309 -3.332 + 1655TIP3 H211275 1.879 -2.230 -3.220 + 1656TIP3 OH211276 2.348 -2.348 -2.929 + 1656TIP3 H111277 2.399 -2.398 -2.862 + 1656TIP3 H211278 2.257 -2.377 -2.913 + 1657TIP3 OH211279 2.839 -1.503 -4.249 + 1657TIP3 H111280 2.799 -1.521 -4.336 + 1657TIP3 H211281 2.874 -1.414 -4.266 + 1658TIP3 OH211282 2.329 -2.112 -4.216 + 1658TIP3 H111283 2.274 -2.108 -4.137 + 1658TIP3 H211284 2.284 -2.181 -4.267 + 1659TIP3 OH211285 1.881 -1.835 -3.137 + 1659TIP3 H111286 1.819 -1.833 -3.061 + 1659TIP3 H211287 1.880 -1.742 -3.166 + 1660TIP3 OH211288 2.454 -1.769 -3.787 + 1660TIP3 H111289 2.416 -1.685 -3.820 + 1660TIP3 H211290 2.522 -1.787 -3.855 + 1661TIP3 OH211291 2.369 -1.745 -2.649 + 1661TIP3 H111292 2.318 -1.820 -2.612 + 1661TIP3 H211293 2.456 -1.758 -2.606 + 1662TIP3 OH211294 2.528 -1.827 -3.504 + 1662TIP3 H111295 2.505 -1.769 -3.580 + 1662TIP3 H211296 2.553 -1.908 -3.553 + 1663TIP3 OH211297 2.003 -2.073 -4.315 + 1663TIP3 H111298 1.968 -2.098 -4.227 + 1663TIP3 H211299 1.928 -2.021 -4.350 + 1664TIP3 OH211300 1.342 -2.043 -3.607 + 1664TIP3 H111301 1.381 -2.077 -3.524 + 1664TIP3 H211302 1.366 -2.109 -3.674 + 1665TIP3 OH211303 1.474 -2.021 -4.037 + 1665TIP3 H111304 1.526 -1.972 -4.104 + 1665TIP3 H211305 1.403 -1.958 -4.019 + 1666TIP3 OH211306 2.444 -1.657 -3.061 + 1666TIP3 H111307 2.488 -1.730 -3.109 + 1666TIP3 H211308 2.410 -1.704 -2.983 + 1667TIP3 OH211309 2.167 -2.062 -3.556 + 1667TIP3 H111310 2.073 -2.072 -3.532 + 1667TIP3 H211311 2.211 -2.084 -3.472 + 1668TIP3 OH211312 1.660 -1.903 -3.711 + 1668TIP3 H111313 1.565 -1.899 -3.734 + 1668TIP3 H211314 1.684 -1.993 -3.743 + 1669TIP3 OH211315 1.965 -1.857 -3.887 + 1669TIP3 H111316 2.057 -1.889 -3.891 + 1669TIP3 H211317 1.942 -1.844 -3.981 + 1670TIP3 OH211318 2.620 -2.164 -3.248 + 1670TIP3 H111319 2.559 -2.154 -3.172 + 1670TIP3 H211320 2.559 -2.191 -3.319 + 1671TIP3 OH211321 1.854 -1.802 -4.149 + 1671TIP3 H111322 1.784 -1.839 -4.206 + 1671TIP3 H211323 1.920 -1.772 -4.213 + 1672TIP3 OH211324 2.905 -0.592 -2.589 + 1672TIP3 H111325 2.932 -0.555 -2.674 + 1672TIP3 H211326 2.972 -0.556 -2.529 + 1673TIP3 OH211327 1.697 -1.304 -2.645 + 1673TIP3 H111328 1.765 -1.299 -2.575 + 1673TIP3 H211329 1.617 -1.313 -2.590 + 1674TIP3 OH211330 2.252 -1.796 -3.388 + 1674TIP3 H111331 2.329 -1.838 -3.430 + 1674TIP3 H211332 2.239 -1.852 -3.309 + 1675TIP3 OH211333 1.798 -2.164 -3.757 + 1675TIP3 H111334 1.738 -2.240 -3.744 + 1675TIP3 H211335 1.878 -2.208 -3.791 + 1676TIP3 OH211336 2.169 -1.952 -3.153 + 1676TIP3 H111337 2.085 -1.903 -3.145 + 1676TIP3 H211338 2.213 -1.930 -3.068 + 1677TIP3 OH211339 2.176 -1.324 -3.957 + 1677TIP3 H111340 2.102 -1.375 -3.995 + 1677TIP3 H211341 2.158 -1.328 -3.861 + 1678TIP3 OH211342 2.906 -1.397 -3.073 + 1678TIP3 H111343 2.957 -1.338 -3.133 + 1678TIP3 H211344 2.823 -1.406 -3.123 + 1679TIP3 OH211345 2.596 -2.048 -4.183 + 1679TIP3 H111346 2.498 -2.048 -4.187 + 1679TIP3 H211347 2.618 -1.971 -4.127 + 1680TIP3 OH211348 2.349 -1.323 -2.829 + 1680TIP3 H111349 2.319 -1.358 -2.744 + 1680TIP3 H211350 2.316 -1.232 -2.827 + 1681TIP3 OH211351 2.656 -1.862 -3.988 + 1681TIP3 H111352 2.743 -1.880 -3.946 + 1681TIP3 H211353 2.672 -1.775 -4.030 + 1682TIP3 OH211354 1.712 -1.424 -3.425 + 1682TIP3 H111355 1.804 -1.397 -3.434 + 1682TIP3 H211356 1.718 -1.482 -3.347 + 1683TIP3 OH211357 2.424 -1.189 -4.067 + 1683TIP3 H111358 2.394 -1.101 -4.038 + 1683TIP3 H211359 2.346 -1.243 -4.041 + 1684TIP3 OH211360 1.396 -1.547 -2.836 + 1684TIP3 H111361 1.443 -1.596 -2.765 + 1684TIP3 H211362 1.371 -1.618 -2.897 + 1685TIP3 OH211363 2.117 -1.601 -2.652 + 1685TIP3 H111364 2.068 -1.638 -2.728 + 1685TIP3 H211365 2.207 -1.636 -2.668 + 1686TIP3 OH211366 2.579 -1.059 -2.871 + 1686TIP3 H111367 2.485 -1.053 -2.896 + 1686TIP3 H211368 2.573 -1.033 -2.776 + 1687TIP3 OH211369 3.126 -1.850 -3.998 + 1687TIP3 H111370 3.065 -1.871 -4.071 + 1687TIP3 H211371 3.139 -1.755 -4.017 + 1688TIP3 OH211372 2.946 -0.997 -3.991 + 1688TIP3 H111373 2.925 -1.076 -3.940 + 1688TIP3 H211374 2.985 -1.034 -4.072 + 1689TIP3 OH211375 2.674 -1.466 -3.244 + 1689TIP3 H111376 2.582 -1.480 -3.272 + 1689TIP3 H211377 2.720 -1.534 -3.297 + 1690TIP3 OH211378 1.929 -1.061 -3.653 + 1690TIP3 H111379 1.976 -0.977 -3.664 + 1690TIP3 H211380 1.839 -1.035 -3.675 + 1691TIP3 OH211381 1.543 -1.556 -4.197 + 1691TIP3 H111382 1.596 -1.499 -4.137 + 1691TIP3 H211383 1.452 -1.538 -4.167 + 1692TIP3 OH211384 2.091 -1.308 -3.684 + 1692TIP3 H111385 2.076 -1.212 -3.674 + 1692TIP3 H211386 2.012 -1.344 -3.643 + 1693TIP3 OH211387 2.131 -0.862 -3.056 + 1693TIP3 H111388 2.187 -0.786 -3.082 + 1693TIP3 H211389 2.191 -0.911 -2.998 + 1694TIP3 OH211390 1.975 -0.767 -3.733 + 1694TIP3 H111391 1.879 -0.752 -3.724 + 1694TIP3 H211392 2.011 -0.680 -3.707 + 1695TIP3 OH211393 2.478 -1.286 -3.090 + 1695TIP3 H111394 2.445 -1.317 -3.004 + 1695TIP3 H211395 2.549 -1.350 -3.109 + 1696TIP3 OH211396 2.686 -1.161 -4.195 + 1696TIP3 H111397 2.737 -1.201 -4.122 + 1696TIP3 H211398 2.597 -1.169 -4.158 + 1697TIP3 OH211399 2.805 -0.869 -2.844 + 1697TIP3 H111400 2.720 -0.893 -2.885 + 1697TIP3 H211401 2.818 -0.779 -2.879 + 1698TIP3 OH211402 3.175 -0.714 -4.158 + 1698TIP3 H111403 3.246 -0.646 -4.146 + 1698TIP3 H211404 3.096 -0.661 -4.138 + 1699TIP3 OH211405 2.785 -1.296 -3.965 + 1699TIP3 H111406 2.760 -1.369 -3.906 + 1699TIP3 H211407 2.882 -1.300 -3.961 + 1700TIP3 OH211408 1.529 -0.919 -3.051 + 1700TIP3 H111409 1.555 -1.009 -3.029 + 1700TIP3 H211410 1.547 -0.874 -2.967 + 1701TIP3 OH211411 2.136 -1.054 -4.327 + 1701TIP3 H111412 2.175 -1.139 -4.355 + 1701TIP3 H211413 2.081 -1.083 -4.252 + 1702TIP3 OH211414 1.992 -1.099 -4.074 + 1702TIP3 H111415 2.048 -1.151 -4.015 + 1702TIP3 H211416 2.013 -1.007 -4.049 + 1703TIP3 OH211417 1.680 -1.383 -4.014 + 1703TIP3 H111418 1.607 -1.334 -3.972 + 1703TIP3 H211419 1.730 -1.311 -4.055 + 1704TIP3 OH211420 2.481 -2.104 -3.013 + 1704TIP3 H111421 2.498 -2.081 -2.920 + 1704TIP3 H211422 2.408 -2.167 -3.003 + 1705TIP3 OH211423 2.504 -2.151 -3.921 + 1705TIP3 H111424 2.538 -2.104 -3.999 + 1705TIP3 H211425 2.559 -2.114 -3.851 + 1706TIP3 OH211426 2.288 -0.941 -4.028 + 1706TIP3 H111427 2.211 -0.887 -4.003 + 1706TIP3 H211428 2.341 -0.875 -4.075 + 1707TIP3 OH211429 2.244 -1.965 -3.818 + 1707TIP3 H111430 2.324 -1.910 -3.810 + 1707TIP3 H211431 2.222 -1.983 -3.725 + 1708TIP3 OH211432 2.291 -1.877 -2.904 + 1708TIP3 H111433 2.284 -1.822 -2.824 + 1708TIP3 H211434 2.352 -1.945 -2.875 + 1709TIP3 OH211435 2.315 -2.261 -3.724 + 1709TIP3 H111436 2.296 -2.194 -3.656 + 1709TIP3 H211437 2.387 -2.218 -3.773 + 1710TIP3 OH211438 2.007 -0.821 -4.025 + 1710TIP3 H111439 2.012 -0.736 -4.073 + 1710TIP3 H211440 1.995 -0.792 -3.933 + 1711TIP3 OH211441 1.889 -2.146 -4.077 + 1711TIP3 H111442 1.872 -2.081 -4.009 + 1711TIP3 H211443 1.964 -2.196 -4.040 + 1712TIP3 OH211444 2.764 -1.687 -3.410 + 1712TIP3 H111445 2.682 -1.733 -3.436 + 1712TIP3 H211446 2.815 -1.758 -3.365 + 1713TIP3 OH211447 1.716 -1.074 -4.154 + 1713TIP3 H111448 1.797 -1.044 -4.111 + 1713TIP3 H211449 1.754 -1.127 -4.226 + 1714TIP3 OH211450 1.546 -1.843 -4.250 + 1714TIP3 H111451 1.557 -1.747 -4.238 + 1714TIP3 H211452 1.458 -1.847 -4.292 + 1715TIP3 OH211453 2.891 -0.797 -3.253 + 1715TIP3 H111454 2.862 -0.724 -3.311 + 1715TIP3 H211455 2.987 -0.778 -3.250 + 1716TIP3 OH211456 1.636 -2.354 -3.370 + 1716TIP3 H111457 1.612 -2.357 -3.465 + 1716TIP3 H211458 1.598 -2.438 -3.337 + 1717TIP3 OH211459 1.520 -1.002 -3.746 + 1717TIP3 H111460 1.440 -0.952 -3.724 + 1717TIP3 H211461 1.557 -0.950 -3.820 + 1718TIP3 OH211462 1.454 -0.710 -2.624 + 1718TIP3 H111463 1.515 -0.738 -2.553 + 1718TIP3 H211464 1.418 -0.796 -2.653 + 1719TIP3 OH211465 1.929 -0.804 -2.452 + 1719TIP3 H111466 1.997 -0.868 -2.426 + 1719TIP3 H211467 1.907 -0.833 -2.542 + 1720TIP3 OH211468 2.351 -0.870 -4.331 + 1720TIP3 H111469 2.271 -0.927 -4.326 + 1720TIP3 H211470 2.418 -0.937 -4.352 + 1721TIP3 OH211471 2.580 -0.988 -2.602 + 1721TIP3 H111472 2.535 -1.060 -2.554 + 1721TIP3 H211473 2.646 -0.956 -2.537 + 1722TIP3 OH211474 2.735 -0.897 -4.288 + 1722TIP3 H111475 2.763 -0.978 -4.244 + 1722TIP3 H211476 2.819 -0.856 -4.318 + 1723TIP3 OH211477 1.452 -1.352 -2.512 + 1723TIP3 H111478 1.469 -1.440 -2.549 + 1723TIP3 H211479 1.380 -1.321 -2.570 + 1724TIP3 OH211480 1.882 -1.291 -4.302 + 1724TIP3 H111481 1.899 -1.366 -4.244 + 1724TIP3 H211482 1.944 -1.305 -4.374 + 1725TIP3 OH211483 2.121 -1.329 -2.584 + 1725TIP3 H111484 2.087 -1.299 -2.669 + 1725TIP3 H211485 2.127 -1.427 -2.597 + 1726TIP3 OH211486 2.411 -1.190 -4.347 + 1726TIP3 H111487 2.429 -1.178 -4.252 + 1726TIP3 H211488 2.477 -1.256 -4.372 + 1727TIP3 OH211489 2.680 -1.338 -2.830 + 1727TIP3 H111490 2.746 -1.311 -2.894 + 1727TIP3 H211491 2.607 -1.276 -2.847 + 1728TIP3 OH211492 1.547 -1.619 -2.601 + 1728TIP3 H111493 1.610 -1.691 -2.618 + 1728TIP3 H211494 1.538 -1.624 -2.505 + 1729TIP3 OH211495 1.988 -1.505 -4.079 + 1729TIP3 H111496 1.922 -1.555 -4.030 + 1729TIP3 H211497 2.024 -1.572 -4.140 + 1730TIP3 OH211498 1.928 -1.715 -2.835 + 1730TIP3 H111499 1.842 -1.670 -2.834 + 1730TIP3 H211500 1.969 -1.681 -2.916 + 1731TIP3 OH211501 2.104 -1.684 -4.275 + 1731TIP3 H111502 2.109 -1.712 -4.367 + 1731TIP3 H211503 2.199 -1.688 -4.250 + 1732TIP3 OH211504 2.437 -1.452 -2.502 + 1732TIP3 H111505 2.529 -1.471 -2.525 + 1732TIP3 H211506 2.410 -1.534 -2.459 + 1733TIP3 OH211507 1.973 -1.991 -2.741 + 1733TIP3 H111508 1.969 -2.059 -2.810 + 1733TIP3 H211509 1.941 -1.912 -2.788 + 1734TIP3 OH211510 1.997 -2.152 -3.003 + 1734TIP3 H111511 2.044 -2.092 -3.063 + 1734TIP3 H211512 1.903 -2.136 -3.023 + 1735TIP3 OH211513 2.160 -1.604 -2.966 + 1735TIP3 H111514 2.246 -1.605 -3.011 + 1735TIP3 H211515 2.127 -1.515 -2.987 + 1736TIP3 OH211516 2.614 -1.807 -2.483 + 1736TIP3 H111517 2.629 -1.900 -2.457 + 1736TIP3 H211518 2.703 -1.770 -2.477 + 1737TIP3 OH211519 2.720 -1.537 -2.650 + 1737TIP3 H111520 2.685 -1.464 -2.705 + 1737TIP3 H211521 2.814 -1.530 -2.674 + 1738TIP3 OH211522 1.792 -1.825 -2.549 + 1738TIP3 H111523 1.724 -1.892 -2.570 + 1738TIP3 H211524 1.861 -1.848 -2.612 + 1739TIP3 OH211525 2.075 -2.413 -2.964 + 1739TIP3 H111526 2.053 -2.319 -2.978 + 1739TIP3 H211527 2.003 -2.456 -3.014 + 1740TIP3 OH211528 2.212 -1.962 -2.590 + 1740TIP3 H111529 2.179 -1.985 -2.501 + 1740TIP3 H211530 2.130 -1.979 -2.641 + 1741TIP3 OH211531 2.470 -2.051 -2.726 + 1741TIP3 H111532 2.386 -2.035 -2.679 + 1741TIP3 H211533 2.520 -2.101 -2.659 + 1742TIP3 OH211534 2.636 -2.202 -2.529 + 1742TIP3 H111535 2.618 -2.296 -2.512 + 1742TIP3 H211536 2.613 -2.160 -2.444 + 1743TIP3 OH211537 1.633 -2.061 -2.577 + 1743TIP3 H111538 1.610 -2.125 -2.646 + 1743TIP3 H211539 1.608 -2.109 -2.496 + 1744TIP3 OH211540 2.055 -2.466 -2.681 + 1744TIP3 H111541 2.115 -2.542 -2.674 + 1744TIP3 H211542 2.054 -2.450 -2.777 + 1745TIP3 OH211543 2.150 -2.280 -2.494 + 1745TIP3 H111544 2.115 -2.338 -2.565 + 1745TIP3 H211545 2.083 -2.210 -2.489 + 1746TIP3 OH211546 2.063 -0.575 -4.172 + 1746TIP3 H111547 2.159 -0.560 -4.162 + 1746TIP3 H211548 2.039 -0.513 -4.242 + 1747TIP3 OH211549 1.449 -1.170 -4.195 + 1747TIP3 H111550 1.539 -1.133 -4.197 + 1747TIP3 H211551 1.444 -1.221 -4.277 + 1748TIP3 OH211552 1.350 -0.616 -3.720 + 1748TIP3 H111553 1.278 -0.652 -3.776 + 1748TIP3 H211554 1.356 -0.684 -3.650 + 1749TIP3 OH211555 1.388 -0.813 -3.520 + 1749TIP3 H111556 1.357 -0.900 -3.488 + 1749TIP3 H211557 1.422 -0.777 -3.437 + 1750TIP3 OH211558 3.156 -0.688 -3.218 + 1750TIP3 H111559 3.186 -0.687 -3.127 + 1750TIP3 H211560 3.239 -0.664 -3.263 + 1751TIP3 OH211561 3.101 -0.782 -2.907 + 1751TIP3 H111562 3.078 -0.838 -2.982 + 1751TIP3 H211563 3.193 -0.806 -2.888 + 1752TIP3 OH211564 2.929 -1.167 -2.537 + 1752TIP3 H111565 2.851 -1.195 -2.485 + 1752TIP3 H211566 2.981 -1.121 -2.467 + 1753TIP3 OH211567 3.067 -1.314 -3.930 + 1753TIP3 H111568 3.157 -1.276 -3.919 + 1753TIP3 H211569 3.067 -1.378 -3.856 + 1754TIP3 OH211570 3.112 -1.511 -3.732 + 1754TIP3 H111571 3.050 -1.572 -3.687 + 1754TIP3 H211572 3.185 -1.502 -3.669 + 1755TIP3 OH211573 3.087 -1.266 -3.241 + 1755TIP3 H111574 3.153 -1.316 -3.291 + 1755TIP3 H211575 3.109 -1.174 -3.266 + 1756TIP3 OH211576 3.139 -1.551 -4.107 + 1756TIP3 H111577 3.081 -1.516 -4.175 + 1756TIP3 H211578 3.128 -1.483 -4.038 + 1757TIP3 OH211579 2.963 -1.811 -4.218 + 1757TIP3 H111580 2.997 -1.735 -4.268 + 1757TIP3 H211581 3.009 -1.885 -4.260 + 1758TIP3 OH211582 2.908 -1.701 -3.651 + 1758TIP3 H111583 2.901 -1.797 -3.665 + 1758TIP3 H211584 2.871 -1.691 -3.561 + 1759TIP3 OH211585 1.405 -1.477 -3.276 + 1759TIP3 H111586 1.428 -1.475 -3.370 + 1759TIP3 H211587 1.488 -1.510 -3.236 + 1760TIP3 OH211588 2.991 -1.465 -2.720 + 1760TIP3 H111589 3.045 -1.546 -2.724 + 1760TIP3 H211590 3.054 -1.399 -2.749 + 1761TIP3 OH211591 3.119 -1.687 -2.620 + 1761TIP3 H111592 3.044 -1.747 -2.642 + 1761TIP3 H211593 3.194 -1.749 -2.618 + 1762TIP3 OH211594 2.889 -2.130 -4.338 + 1762TIP3 H111595 2.950 -2.156 -4.268 + 1762TIP3 H211596 2.803 -2.164 -4.310 + 1763TIP3 OH211597 2.888 -1.946 -3.837 + 1763TIP3 H111598 2.915 -2.040 -3.828 + 1763TIP3 H211599 2.970 -1.908 -3.872 + 1764TIP3 OH211600 2.923 -1.883 -3.293 + 1764TIP3 H111601 3.020 -1.872 -3.296 + 1764TIP3 H211602 2.907 -1.880 -3.198 + 1765TIP3 OH211603 2.921 -1.831 -2.997 + 1765TIP3 H111604 2.839 -1.782 -2.971 + 1765TIP3 H211605 2.978 -1.755 -3.024 + 1766TIP3 OH211606 3.175 -2.395 -2.502 + 1766TIP3 H111607 3.231 -2.467 -2.535 + 1766TIP3 H211608 3.213 -2.317 -2.544 + 1767TIP3 OH211609 2.939 -2.215 -3.823 + 1767TIP3 H111610 2.960 -2.259 -3.738 + 1767TIP3 H211611 2.870 -2.274 -3.859 + 1768TIP3 OH211612 1.463 -2.109 -3.362 + 1768TIP3 H111613 1.503 -2.197 -3.347 + 1768TIP3 H211614 1.530 -2.052 -3.320 + 1769TIP3 OH211615 1.314 -1.840 -3.258 + 1769TIP3 H111616 1.374 -1.849 -3.332 + 1769TIP3 H211617 1.357 -1.773 -3.203 + 1770TIP3 OH211618 3.098 -2.167 -2.680 + 1770TIP3 H111619 3.026 -2.178 -2.615 + 1770TIP3 H211620 3.093 -2.247 -2.735 + 1771TIP3 OH211621 3.143 -2.179 -4.180 + 1771TIP3 H111622 3.171 -2.258 -4.228 + 1771TIP3 H211623 3.228 -2.134 -4.167 + 1772TIP3 OH211624 1.364 -2.204 -3.848 + 1772TIP3 H111625 1.270 -2.207 -3.873 + 1772TIP3 H211626 1.403 -2.149 -3.918 + 1773TIP3 OH211627 2.829 -0.685 -3.641 + 1773TIP3 H111628 2.877 -0.710 -3.721 + 1773TIP3 H211629 2.898 -0.644 -3.588 + 1774TIP3 OH211630 1.367 -2.333 -3.049 + 1774TIP3 H111631 1.312 -2.342 -2.970 + 1774TIP3 H211632 1.317 -2.267 -3.099 + 1775TIP3 OH211633 1.570 -1.005 -2.569 + 1775TIP3 H111634 1.496 -1.012 -2.630 + 1775TIP3 H211635 1.527 -1.015 -2.483 + 1776TIP3 OH211636 1.854 -0.915 -3.002 + 1776TIP3 H111637 1.823 -0.828 -3.034 + 1776TIP3 H211638 1.951 -0.904 -3.017 + 1777TIP3 OH211639 2.307 -0.782 -2.700 + 1777TIP3 H111640 2.317 -0.797 -2.604 + 1777TIP3 H211641 2.391 -0.738 -2.722 + 1778TIP3 OH211642 2.541 -0.641 -2.775 + 1778TIP3 H111643 2.607 -0.709 -2.794 + 1778TIP3 H211644 2.572 -0.608 -2.688 + 1779TIP3 OH211645 2.989 -2.366 -2.867 + 1779TIP3 H111646 2.915 -2.390 -2.927 + 1779TIP3 H211647 3.043 -2.447 -2.878 + 1780TIP3 OH211648 1.590 -0.618 -2.967 + 1780TIP3 H111649 1.531 -0.554 -3.010 + 1780TIP3 H211650 1.561 -0.611 -2.875 + 1781TIP3 OH211651 1.841 -0.640 -3.112 + 1781TIP3 H111652 1.756 -0.621 -3.067 + 1781TIP3 H211653 1.844 -0.570 -3.179 + 1782TIP3 OH211654 2.316 -0.641 -3.155 + 1782TIP3 H111655 2.280 -0.595 -3.232 + 1782TIP3 H211656 2.326 -0.568 -3.091 + 1783TIP3 OH211657 2.550 -0.774 -3.063 + 1783TIP3 H111658 2.467 -0.734 -3.095 + 1783TIP3 H211659 2.608 -0.696 -3.057 + 1784TIP3 OH211660 2.805 -0.594 -3.039 + 1784TIP3 H111661 2.798 -0.501 -3.068 + 1784TIP3 H211662 2.830 -0.637 -3.122 + 1785TIP3 OH211663 1.549 -0.738 -3.272 + 1785TIP3 H111664 1.547 -0.785 -3.187 + 1785TIP3 H211665 1.626 -0.781 -3.315 + 1786TIP3 OH211666 1.752 -0.864 -3.428 + 1786TIP3 H111667 1.737 -0.956 -3.400 + 1786TIP3 H211668 1.842 -0.847 -3.395 + 1787TIP3 OH211669 2.025 -0.816 -3.339 + 1787TIP3 H111670 2.048 -0.908 -3.360 + 1787TIP3 H211671 2.034 -0.817 -3.242 + 1788TIP3 OH211672 2.361 -2.226 -3.406 + 1788TIP3 H111673 2.293 -2.295 -3.393 + 1788TIP3 H211674 2.424 -2.271 -3.465 + 1789TIP3 OH211675 2.852 -2.419 -3.362 + 1789TIP3 H111676 2.932 -2.382 -3.405 + 1789TIP3 H211677 2.782 -2.394 -3.423 + 1790TIP3 OH211678 3.061 -2.314 -3.576 + 1790TIP3 H111679 3.133 -2.361 -3.622 + 1790TIP3 H211680 3.097 -2.223 -3.572 + 1791TIP3 OH211681 1.596 -2.354 -3.654 + 1791TIP3 H111682 1.509 -2.369 -3.697 + 1791TIP3 H211683 1.637 -2.442 -3.666 + 1792TIP3 OH211684 1.475 -2.400 -4.081 + 1792TIP3 H111685 1.533 -2.335 -4.127 + 1792TIP3 H211686 1.439 -2.346 -4.009 + 1793TIP3 OH211687 2.042 -2.370 -3.665 + 1793TIP3 H111688 2.134 -2.343 -3.679 + 1793TIP3 H211689 2.041 -2.383 -3.569 + 1794TIP3 OH211690 2.601 -2.368 -3.525 + 1794TIP3 H111691 2.629 -2.382 -3.616 + 1794TIP3 H211692 2.564 -2.455 -3.501 + 1795TIP3 OH211693 2.705 -2.364 -3.914 + 1795TIP3 H111694 2.628 -2.318 -3.949 + 1795TIP3 H211695 2.677 -2.457 -3.923 + 1796TIP3 OH211696 1.482 -0.810 -3.964 + 1796TIP3 H111697 1.411 -0.813 -4.030 + 1796TIP3 H211698 1.483 -0.716 -3.942 + 1797TIP3 OH211699 1.644 -2.229 -4.227 + 1797TIP3 H111700 1.700 -2.286 -4.281 + 1797TIP3 H211701 1.710 -2.176 -4.180 + 1798TIP3 OH211702 2.150 -2.205 -3.955 + 1798TIP3 H111703 2.191 -2.265 -3.891 + 1798TIP3 H211704 2.188 -2.121 -3.925 + 1799TIP3 OH211705 2.359 -0.647 -4.145 + 1799TIP3 H111706 2.456 -0.634 -4.149 + 1799TIP3 H211707 2.349 -0.708 -4.221 + 1800TIP3 OH211708 3.020 -0.726 -3.883 + 1800TIP3 H111709 2.993 -0.810 -3.925 + 1800TIP3 H211710 3.002 -0.661 -3.953 + 1801TIP3 OH211711 1.574 -2.339 -2.710 + 1801TIP3 H111712 1.539 -2.418 -2.665 + 1801TIP3 H211713 1.666 -2.338 -2.678 + 1802TIP3 OH211714 1.814 -2.393 -2.526 + 1802TIP3 H111715 1.895 -2.429 -2.566 + 1802TIP3 H211716 1.776 -2.472 -2.484 + 1803TIP3 OH211717 1.682 -0.703 -4.232 + 1803TIP3 H111718 1.641 -0.679 -4.148 + 1803TIP3 H211719 1.748 -0.769 -4.208 + 1804TIP3 OH211720 2.625 -2.484 -2.512 + 1804TIP3 H111721 2.626 -2.525 -2.423 + 1804TIP3 H211722 2.720 -2.482 -2.533 + 1805TIP3 OH211723 4.222 -1.590 -3.311 + 1805TIP3 H111724 4.293 -1.544 -3.263 + 1805TIP3 H211725 4.241 -1.568 -3.403 + 1806TIP3 OH211726 3.514 -1.580 -3.149 + 1806TIP3 H111727 3.518 -1.652 -3.084 + 1806TIP3 H211728 3.589 -1.525 -3.121 + 1807TIP3 OH211729 3.584 -1.148 -3.290 + 1807TIP3 H111730 3.573 -1.233 -3.337 + 1807TIP3 H211731 3.677 -1.127 -3.308 + 1808TIP3 OH211732 3.280 -1.781 -3.762 + 1808TIP3 H111733 3.248 -1.690 -3.750 + 1808TIP3 H211734 3.207 -1.821 -3.813 + 1809TIP3 OH211735 3.355 -1.534 -3.588 + 1809TIP3 H111736 3.376 -1.608 -3.529 + 1809TIP3 H211737 3.444 -1.509 -3.620 + 1810TIP3 OH211738 4.122 -1.288 -3.246 + 1810TIP3 H111739 4.146 -1.349 -3.317 + 1810TIP3 H211740 4.207 -1.267 -3.207 + 1811TIP3 OH211741 3.744 -2.052 -3.505 + 1811TIP3 H111742 3.757 -1.966 -3.549 + 1811TIP3 H211743 3.707 -2.103 -3.580 + 1812TIP3 OH211744 3.407 -1.784 -3.449 + 1812TIP3 H111745 3.477 -1.827 -3.397 + 1812TIP3 H211746 3.419 -1.825 -3.536 + 1813TIP3 OH211747 3.952 -1.643 -3.505 + 1813TIP3 H111748 4.025 -1.697 -3.471 + 1813TIP3 H211749 3.899 -1.710 -3.552 + 1814TIP3 OH211750 3.622 -2.174 -3.089 + 1814TIP3 H111751 3.584 -2.125 -3.163 + 1814TIP3 H211752 3.557 -2.156 -3.018 + 1815TIP3 OH211753 3.914 -1.389 -3.074 + 1815TIP3 H111754 3.844 -1.326 -3.049 + 1815TIP3 H211755 3.980 -1.330 -3.115 + 1816TIP3 OH211756 3.582 -1.970 -3.295 + 1816TIP3 H111757 3.646 -1.911 -3.250 + 1816TIP3 H211758 3.639 -2.006 -3.366 + 1817TIP3 OH211759 3.718 -1.195 -2.996 + 1817TIP3 H111760 3.715 -1.114 -3.051 + 1817TIP3 H211761 3.626 -1.196 -2.967 + 1818TIP3 OH211762 3.335 -1.220 -3.913 + 1818TIP3 H111763 3.329 -1.178 -4.001 + 1818TIP3 H211764 3.360 -1.148 -3.853 + 1819TIP3 OH211765 4.043 -2.426 -3.375 + 1819TIP3 H111766 4.015 -2.520 -3.375 + 1819TIP3 H211767 3.963 -2.383 -3.338 + 1820TIP3 OH211768 4.237 -1.524 -3.928 + 1820TIP3 H111769 4.165 -1.462 -3.944 + 1820TIP3 H211770 4.305 -1.491 -3.987 + 1821TIP3 OH211771 4.280 -1.696 -4.212 + 1821TIP3 H111772 4.344 -1.693 -4.138 + 1821TIP3 H211773 4.303 -1.780 -4.253 + 1822TIP3 OH211774 3.747 -1.461 -3.616 + 1822TIP3 H111775 3.731 -1.495 -3.706 + 1822TIP3 H211776 3.824 -1.513 -3.587 + 1823TIP3 OH211777 3.897 -1.125 -3.338 + 1823TIP3 H111778 3.893 -1.149 -3.432 + 1823TIP3 H211779 3.981 -1.165 -3.310 + 1824TIP3 OH211780 3.815 -1.572 -3.265 + 1824TIP3 H111781 3.872 -1.570 -3.345 + 1824TIP3 H211782 3.856 -1.503 -3.209 + 1825TIP3 OH211783 3.903 -1.138 -2.784 + 1825TIP3 H111784 3.852 -1.071 -2.736 + 1825TIP3 H211785 3.842 -1.160 -2.857 + 1826TIP3 OH211786 3.595 -1.502 -2.868 + 1826TIP3 H111787 3.602 -1.440 -2.793 + 1826TIP3 H211788 3.499 -1.510 -2.879 + 1827TIP3 OH211789 4.263 -0.928 -3.703 + 1827TIP3 H111790 4.299 -0.877 -3.628 + 1827TIP3 H211791 4.200 -0.865 -3.741 + 1828TIP3 OH211792 3.707 -0.917 -2.695 + 1828TIP3 H111793 3.706 -0.910 -2.793 + 1828TIP3 H211794 3.619 -0.953 -2.676 + 1829TIP3 OH211795 3.657 -1.582 -3.862 + 1829TIP3 H111796 3.662 -1.511 -3.927 + 1829TIP3 H211797 3.582 -1.633 -3.896 + 1830TIP3 OH211798 3.233 -1.305 -2.979 + 1830TIP3 H111799 3.206 -1.306 -3.073 + 1830TIP3 H211800 3.259 -1.397 -2.963 + 1831TIP3 OH211801 3.257 -1.027 -3.279 + 1831TIP3 H111802 3.351 -1.049 -3.293 + 1831TIP3 H211803 3.268 -0.936 -3.247 + 1832TIP3 OH211804 4.165 -1.030 -2.847 + 1832TIP3 H111805 4.179 -0.952 -2.792 + 1832TIP3 H211806 4.080 -1.065 -2.816 + 1833TIP3 OH211807 4.186 -0.649 -3.842 + 1833TIP3 H111808 4.201 -0.656 -3.937 + 1833TIP3 H211809 4.214 -0.560 -3.819 + 1834TIP3 OH211810 3.575 -0.747 -3.644 + 1834TIP3 H111811 3.590 -0.788 -3.557 + 1834TIP3 H211812 3.499 -0.799 -3.674 + 1835TIP3 OH211813 3.437 -1.138 -2.842 + 1835TIP3 H111814 3.497 -1.195 -2.791 + 1835TIP3 H211815 3.395 -1.197 -2.907 + 1836TIP3 OH211816 3.796 -2.311 -3.290 + 1836TIP3 H111817 3.715 -2.315 -3.344 + 1836TIP3 H211818 3.775 -2.235 -3.234 + 1837TIP3 OH211819 4.234 -2.373 -2.862 + 1837TIP3 H111820 4.245 -2.445 -2.799 + 1837TIP3 H211821 4.142 -2.390 -2.894 + 1838TIP3 OH211822 4.220 -2.100 -4.212 + 1838TIP3 H111823 4.162 -2.107 -4.135 + 1838TIP3 H211824 4.185 -2.170 -4.269 + 1839TIP3 OH211825 3.777 -1.830 -3.151 + 1839TIP3 H111826 3.724 -1.814 -3.072 + 1839TIP3 H211827 3.790 -1.738 -3.186 + 1840TIP3 OH211828 3.774 -1.825 -3.660 + 1840TIP3 H111829 3.678 -1.828 -3.676 + 1840TIP3 H211830 3.807 -1.830 -3.751 + 1841TIP3 OH211831 4.261 -1.722 -3.744 + 1841TIP3 H111832 4.216 -1.654 -3.798 + 1841TIP3 H211833 4.332 -1.667 -3.707 + 1842TIP3 OH211834 4.249 -1.743 -2.635 + 1842TIP3 H111835 4.197 -1.824 -2.616 + 1842TIP3 H211836 4.339 -1.781 -2.632 + 1843TIP3 OH211837 3.505 -1.814 -2.958 + 1843TIP3 H111838 3.550 -1.782 -2.878 + 1843TIP3 H211839 3.487 -1.907 -2.935 + 1844TIP3 OH211840 3.895 -2.075 -4.311 + 1844TIP3 H111841 3.855 -2.097 -4.225 + 1844TIP3 H211842 3.823 -2.020 -4.349 + 1845TIP3 OH211843 3.196 -2.070 -3.596 + 1845TIP3 H111844 3.260 -2.071 -3.523 + 1845TIP3 H211845 3.247 -2.101 -3.673 + 1846TIP3 OH211846 3.357 -2.024 -4.041 + 1846TIP3 H111847 3.414 -1.974 -4.103 + 1846TIP3 H211848 3.291 -1.956 -4.017 + 1847TIP3 OH211849 4.351 -1.687 -3.023 + 1847TIP3 H111850 4.378 -1.754 -3.089 + 1847TIP3 H211851 4.272 -1.730 -2.986 + 1848TIP3 OH211852 4.048 -2.089 -3.554 + 1848TIP3 H111853 3.954 -2.074 -3.534 + 1848TIP3 H211854 4.089 -2.056 -3.472 + 1849TIP3 OH211855 3.505 -1.944 -3.686 + 1849TIP3 H111856 3.427 -1.912 -3.735 + 1849TIP3 H211857 3.535 -2.020 -3.739 + 1850TIP3 OH211858 3.875 -1.910 -3.931 + 1850TIP3 H111859 3.967 -1.881 -3.919 + 1850TIP3 H211860 3.838 -1.845 -3.994 + 1851TIP3 OH211861 3.727 -1.796 -4.154 + 1851TIP3 H111862 3.674 -1.840 -4.222 + 1851TIP3 H211863 3.793 -1.748 -4.205 + 1852TIP3 OH211864 3.579 -1.313 -2.647 + 1852TIP3 H111865 3.649 -1.305 -2.579 + 1852TIP3 H211866 3.500 -1.296 -2.592 + 1853TIP3 OH211867 4.139 -1.859 -3.416 + 1853TIP3 H111868 4.224 -1.883 -3.455 + 1853TIP3 H211869 4.161 -1.855 -3.322 + 1854TIP3 OH211870 3.675 -2.175 -3.758 + 1854TIP3 H111871 3.626 -2.257 -3.742 + 1854TIP3 H211872 3.758 -2.207 -3.794 + 1855TIP3 OH211873 4.048 -1.976 -3.143 + 1855TIP3 H111874 3.981 -1.908 -3.162 + 1855TIP3 H211875 4.101 -1.934 -3.073 + 1856TIP3 OH211876 4.202 -1.342 -2.832 + 1856TIP3 H111877 4.188 -1.347 -2.737 + 1856TIP3 H211878 4.216 -1.247 -2.847 + 1857TIP3 OH211879 3.572 -1.408 -3.392 + 1857TIP3 H111880 3.636 -1.408 -3.466 + 1857TIP3 H211881 3.602 -1.485 -3.341 + 1858TIP3 OH211882 4.251 -1.213 -4.054 + 1858TIP3 H111883 4.244 -1.119 -4.030 + 1858TIP3 H211884 4.162 -1.242 -4.026 + 1859TIP3 OH211885 3.299 -1.556 -2.849 + 1859TIP3 H111886 3.324 -1.607 -2.769 + 1859TIP3 H211887 3.245 -1.619 -2.899 + 1860TIP3 OH211888 4.000 -1.613 -2.649 + 1860TIP3 H111889 3.972 -1.635 -2.740 + 1860TIP3 H211890 4.096 -1.631 -2.655 + 1861TIP3 OH211891 3.797 -1.037 -3.625 + 1861TIP3 H111892 3.862 -0.984 -3.671 + 1861TIP3 H211893 3.725 -1.044 -3.688 + 1862TIP3 OH211894 3.418 -1.578 -4.203 + 1862TIP3 H111895 3.475 -1.511 -4.161 + 1862TIP3 H211896 3.330 -1.552 -4.171 + 1863TIP3 OH211897 4.014 -1.279 -3.621 + 1863TIP3 H111898 4.005 -1.208 -3.686 + 1863TIP3 H211899 3.945 -1.340 -3.649 + 1864TIP3 OH211900 4.020 -0.853 -3.051 + 1864TIP3 H111901 4.082 -0.794 -3.096 + 1864TIP3 H211902 4.081 -0.916 -3.008 + 1865TIP3 OH211903 3.862 -0.764 -3.751 + 1865TIP3 H111904 3.771 -0.766 -3.717 + 1865TIP3 H211905 3.896 -0.681 -3.713 + 1866TIP3 OH211906 3.431 -2.091 -2.889 + 1866TIP3 H111907 3.342 -2.082 -2.924 + 1866TIP3 H211908 3.427 -2.180 -2.849 + 1867TIP3 OH211909 4.017 -1.055 -4.286 + 1867TIP3 H111910 4.031 -1.136 -4.335 + 1867TIP3 H211911 3.972 -1.091 -4.206 + 1868TIP3 OH211912 3.550 -1.366 -4.053 + 1868TIP3 H111913 3.488 -1.322 -3.991 + 1868TIP3 H211914 3.624 -1.303 -4.054 + 1869TIP3 OH211915 4.338 -2.064 -2.983 + 1869TIP3 H111916 4.384 -2.142 -2.951 + 1869TIP3 H211917 4.273 -2.102 -3.044 + 1870TIP3 OH211918 4.190 -0.929 -4.020 + 1870TIP3 H111919 4.095 -0.917 -4.004 + 1870TIP3 H211920 4.204 -0.873 -4.097 + 1871TIP3 OH211921 4.154 -1.968 -3.810 + 1871TIP3 H111922 4.201 -1.886 -3.785 + 1871TIP3 H211923 4.112 -1.989 -3.725 + 1872TIP3 OH211924 4.162 -1.880 -2.893 + 1872TIP3 H111925 4.183 -1.825 -2.817 + 1872TIP3 H211926 4.236 -1.944 -2.896 + 1873TIP3 OH211927 4.198 -2.270 -3.694 + 1873TIP3 H111928 4.164 -2.192 -3.644 + 1873TIP3 H211929 4.270 -2.231 -3.746 + 1874TIP3 OH211930 3.871 -0.836 -4.041 + 1874TIP3 H111931 3.894 -0.748 -4.075 + 1874TIP3 H211932 3.873 -0.822 -3.944 + 1875TIP3 OH211933 3.768 -2.155 -4.080 + 1875TIP3 H111934 3.764 -2.080 -4.019 + 1875TIP3 H211935 3.841 -2.207 -4.044 + 1876TIP3 OH211936 3.624 -1.052 -4.157 + 1876TIP3 H111937 3.703 -1.026 -4.107 + 1876TIP3 H211938 3.661 -1.121 -4.214 + 1877TIP3 OH211939 3.432 -1.854 -4.261 + 1877TIP3 H111940 3.447 -1.760 -4.241 + 1877TIP3 H211941 3.339 -1.852 -4.291 + 1878TIP3 OH211942 3.505 -2.350 -3.376 + 1878TIP3 H111943 3.503 -2.363 -3.473 + 1878TIP3 H211944 3.481 -2.439 -3.343 + 1879TIP3 OH211945 3.404 -0.989 -3.743 + 1879TIP3 H111946 3.322 -0.939 -3.736 + 1879TIP3 H211947 3.447 -0.948 -3.818 + 1880TIP3 OH211948 3.336 -0.717 -2.628 + 1880TIP3 H111949 3.405 -0.736 -2.561 + 1880TIP3 H211950 3.292 -0.801 -2.635 + 1881TIP3 OH211951 3.816 -0.802 -2.453 + 1881TIP3 H111952 3.882 -0.869 -2.427 + 1881TIP3 H211953 3.789 -0.837 -2.540 + 1882TIP3 OH211954 4.228 -0.873 -4.317 + 1882TIP3 H111955 4.145 -0.926 -4.314 + 1882TIP3 H211956 4.286 -0.936 -4.359 + 1883TIP3 OH211957 3.306 -1.338 -2.549 + 1883TIP3 H111958 3.335 -1.429 -2.571 + 1883TIP3 H211959 3.262 -1.311 -2.630 + 1884TIP3 OH211960 3.761 -1.306 -4.322 + 1884TIP3 H111961 3.785 -1.339 -4.234 + 1884TIP3 H211962 3.846 -1.310 -4.368 + 1885TIP3 OH211963 4.000 -1.330 -2.583 + 1885TIP3 H111964 3.979 -1.296 -2.671 + 1885TIP3 H211965 4.016 -1.425 -2.598 + 1886TIP3 OH211966 4.292 -1.192 -4.357 + 1886TIP3 H111967 4.307 -1.174 -4.262 + 1886TIP3 H211968 4.329 -1.280 -4.368 + 1887TIP3 OH211969 3.421 -1.636 -2.598 + 1887TIP3 H111970 3.500 -1.692 -2.599 + 1887TIP3 H211971 3.421 -1.606 -2.505 + 1888TIP3 OH211972 3.790 -1.722 -2.861 + 1888TIP3 H111973 3.741 -1.641 -2.836 + 1888TIP3 H211974 3.855 -1.687 -2.924 + 1889TIP3 OH211975 3.996 -1.658 -4.265 + 1889TIP3 H111976 3.990 -1.697 -4.352 + 1889TIP3 H211977 4.089 -1.668 -4.240 + 1890TIP3 OH211978 4.267 -1.482 -2.488 + 1890TIP3 H111979 4.354 -1.485 -2.530 + 1890TIP3 H211980 4.271 -1.559 -2.430 + 1891TIP3 OH211981 3.853 -1.993 -2.740 + 1891TIP3 H111982 3.864 -2.057 -2.813 + 1891TIP3 H211983 3.839 -1.911 -2.789 + 1892TIP3 OH211984 3.886 -2.148 -2.997 + 1892TIP3 H111985 3.938 -2.090 -3.058 + 1892TIP3 H211986 3.796 -2.143 -3.034 + 1893TIP3 OH211987 4.064 -1.609 -2.968 + 1893TIP3 H111988 4.135 -1.608 -3.033 + 1893TIP3 H211989 4.029 -1.519 -2.977 + 1894TIP3 OH211990 3.668 -1.807 -2.564 + 1894TIP3 H111991 3.618 -1.891 -2.564 + 1894TIP3 H211992 3.751 -1.833 -2.607 + 1895TIP3 OH211993 3.972 -2.409 -2.961 + 1895TIP3 H111994 3.948 -2.316 -2.979 + 1895TIP3 H211995 3.906 -2.456 -3.016 + 1896TIP3 OH211996 4.104 -1.969 -2.584 + 1896TIP3 H111997 4.060 -1.987 -2.500 + 1896TIP3 H211998 4.030 -1.987 -2.646 + 1897TIP3 OH211999 3.534 -2.062 -2.579 + 1897TIP3 H112000 3.533 -2.134 -2.643 + 1897TIP3 H212001 3.520 -2.110 -2.495 + 1898TIP3 OH212002 3.944 -2.463 -2.679 + 1898TIP3 H112003 4.004 -2.539 -2.674 + 1898TIP3 H212004 3.941 -2.447 -2.775 + 1899TIP3 OH212005 4.034 -2.285 -2.483 + 1899TIP3 H112006 4.007 -2.338 -2.560 + 1899TIP3 H212007 3.974 -2.209 -2.488 + 1900TIP3 OH212008 3.957 -0.570 -4.163 + 1900TIP3 H112009 4.053 -0.569 -4.163 + 1900TIP3 H212010 3.934 -0.521 -4.243 + 1901TIP3 OH212011 3.334 -1.163 -4.197 + 1901TIP3 H112012 3.427 -1.135 -4.195 + 1901TIP3 H212013 3.333 -1.222 -4.274 + 1902TIP3 OH212014 3.237 -0.614 -3.716 + 1902TIP3 H112015 3.166 -0.654 -3.770 + 1902TIP3 H212016 3.246 -0.681 -3.644 + 1903TIP3 OH212017 3.266 -0.804 -3.516 + 1903TIP3 H112018 3.248 -0.896 -3.493 + 1903TIP3 H212019 3.326 -0.782 -3.441 + 1904TIP3 OH212020 3.281 -1.484 -3.275 + 1904TIP3 H112021 3.305 -1.470 -3.368 + 1904TIP3 H212022 3.370 -1.501 -3.237 + 1905TIP3 OH212023 3.269 -1.939 -2.653 + 1905TIP3 H112024 3.363 -1.961 -2.636 + 1905TIP3 H212025 3.225 -2.024 -2.635 + 1906TIP3 OH212026 3.334 -2.115 -3.342 + 1906TIP3 H112027 3.384 -2.199 -3.347 + 1906TIP3 H212028 3.405 -2.053 -3.319 + 1907TIP3 OH212029 3.203 -1.841 -3.241 + 1907TIP3 H112030 3.257 -1.855 -3.321 + 1907TIP3 H212031 3.241 -1.757 -3.212 + 1908TIP3 OH212032 3.253 -2.200 -3.848 + 1908TIP3 H112033 3.159 -2.205 -3.871 + 1908TIP3 H212034 3.292 -2.146 -3.920 + 1909TIP3 OH212035 3.258 -2.303 -3.027 + 1909TIP3 H112036 3.193 -2.363 -2.990 + 1909TIP3 H212037 3.211 -2.272 -3.106 + 1910TIP3 OH212038 3.443 -1.020 -2.564 + 1910TIP3 H112039 3.378 -1.017 -2.635 + 1910TIP3 H212040 3.393 -1.010 -2.482 + 1911TIP3 OH212041 3.747 -0.907 -2.982 + 1911TIP3 H112042 3.697 -0.845 -3.038 + 1911TIP3 H212043 3.838 -0.893 -3.015 + 1912TIP3 OH212044 4.220 -0.739 -2.706 + 1912TIP3 H112045 4.201 -0.785 -2.622 + 1912TIP3 H212046 4.318 -0.741 -2.703 + 1913TIP3 OH212047 3.478 -0.614 -2.957 + 1913TIP3 H112048 3.421 -0.558 -3.013 + 1913TIP3 H212049 3.435 -0.606 -2.872 + 1914TIP3 OH212050 3.747 -0.612 -3.083 + 1914TIP3 H112051 3.657 -0.626 -3.048 + 1914TIP3 H212052 3.728 -0.592 -3.175 + 1915TIP3 OH212053 4.214 -0.663 -3.163 + 1915TIP3 H112054 4.174 -0.619 -3.240 + 1915TIP3 H212055 4.217 -0.593 -3.098 + 1916TIP3 OH212056 3.916 -0.799 -3.346 + 1916TIP3 H112057 3.901 -0.888 -3.382 + 1916TIP3 H212058 3.891 -0.814 -3.254 + 1917TIP3 OH212059 4.270 -2.266 -3.405 + 1917TIP3 H112060 4.182 -2.305 -3.392 + 1917TIP3 H212061 4.291 -2.295 -3.494 + 1918TIP3 OH212062 3.506 -2.401 -3.661 + 1918TIP3 H112063 3.417 -2.404 -3.700 + 1918TIP3 H212064 3.527 -2.495 -3.656 + 1919TIP3 OH212065 3.352 -2.396 -4.087 + 1919TIP3 H112066 3.418 -2.335 -4.126 + 1919TIP3 H212067 3.330 -2.351 -4.004 + 1920TIP3 OH212068 3.932 -2.373 -3.665 + 1920TIP3 H112069 4.025 -2.345 -3.671 + 1920TIP3 H212070 3.925 -2.385 -3.570 + 1921TIP3 OH212071 3.366 -0.810 -3.966 + 1921TIP3 H112072 3.295 -0.811 -4.033 + 1921TIP3 H212073 3.368 -0.717 -3.941 + 1922TIP3 OH212074 3.527 -2.228 -4.232 + 1922TIP3 H112075 3.584 -2.288 -4.281 + 1922TIP3 H212076 3.592 -2.177 -4.181 + 1923TIP3 OH212077 4.072 -2.209 -3.965 + 1923TIP3 H112078 4.064 -2.266 -3.886 + 1923TIP3 H212079 4.055 -2.121 -3.928 + 1924TIP3 OH212080 4.266 -0.653 -4.149 + 1924TIP3 H112081 4.357 -0.622 -4.167 + 1924TIP3 H212082 4.251 -0.714 -4.225 + 1925TIP3 OH212083 3.456 -2.333 -2.697 + 1925TIP3 H112084 3.422 -2.418 -2.664 + 1925TIP3 H212085 3.550 -2.343 -2.676 + 1926TIP3 OH212086 3.697 -2.394 -2.528 + 1926TIP3 H112087 3.781 -2.427 -2.566 + 1926TIP3 H212088 3.665 -2.474 -2.483 + 1927TIP3 OH212089 3.573 -0.697 -4.231 + 1927TIP3 H112090 3.526 -0.686 -4.147 + 1927TIP3 H212091 3.635 -0.769 -4.212 + 1928TIP3 OH212092 -3.173 0.402 -3.669 + 1928TIP3 H112093 -3.175 0.493 -3.635 + 1928TIP3 H212094 -3.246 0.401 -3.732 + 1929TIP3 OH212095 -4.033 0.311 -3.152 + 1929TIP3 H112096 -4.035 0.234 -3.093 + 1929TIP3 H212097 -3.952 0.354 -3.122 + 1930TIP3 OH212098 -2.905 0.621 -3.489 + 1930TIP3 H112099 -2.959 0.548 -3.452 + 1930TIP3 H212100 -2.879 0.665 -3.408 + 1931TIP3 OH212101 -3.974 0.751 -3.286 + 1931TIP3 H112102 -3.978 0.667 -3.339 + 1931TIP3 H212103 -3.878 0.757 -3.275 + 1932TIP3 OH212104 -4.173 0.204 -3.838 + 1932TIP3 H112105 -4.227 0.266 -3.785 + 1932TIP3 H212106 -4.214 0.121 -3.814 + 1933TIP3 OH212107 -4.207 0.358 -3.578 + 1933TIP3 H112108 -4.186 0.278 -3.528 + 1933TIP3 H212109 -4.124 0.380 -3.620 + 1934TIP3 OH212110 -3.183 1.166 -3.422 + 1934TIP3 H112111 -3.149 1.090 -3.474 + 1934TIP3 H212112 -3.254 1.126 -3.370 + 1935TIP3 OH212113 -3.421 0.590 -3.262 + 1935TIP3 H112114 -3.386 0.523 -3.324 + 1935TIP3 H212115 -3.338 0.605 -3.213 + 1936TIP3 OH212116 -2.554 -0.251 -3.197 + 1936TIP3 H112117 -2.539 -0.185 -3.127 + 1936TIP3 H212118 -2.499 -0.214 -3.269 + 1937TIP3 OH212119 -3.094 0.032 -3.210 + 1937TIP3 H112120 -3.082 -0.064 -3.215 + 1937TIP3 H212121 -3.102 0.055 -3.304 + 1938TIP3 OH212122 -3.804 -0.166 -3.505 + 1938TIP3 H112123 -3.784 -0.082 -3.550 + 1938TIP3 H212124 -3.835 -0.219 -3.581 + 1939TIP3 OH212125 -3.015 -0.160 -3.682 + 1939TIP3 H112126 -2.960 -0.197 -3.610 + 1939TIP3 H212127 -2.951 -0.103 -3.727 + 1940TIP3 OH212128 -4.137 0.113 -3.451 + 1940TIP3 H112129 -4.078 0.068 -3.388 + 1940TIP3 H212130 -4.124 0.058 -3.530 + 1941TIP3 OH212131 -3.596 0.247 -3.505 + 1941TIP3 H112132 -3.518 0.201 -3.468 + 1941TIP3 H212133 -3.639 0.173 -3.552 + 1942TIP3 OH212134 -2.480 -0.105 -2.950 + 1942TIP3 H112135 -2.543 -0.037 -2.981 + 1942TIP3 H212136 -2.515 -0.119 -2.860 + 1943TIP3 OH212137 -3.916 -0.283 -3.094 + 1943TIP3 H112138 -3.960 -0.238 -3.167 + 1943TIP3 H212139 -3.973 -0.264 -3.019 + 1944TIP3 OH212140 -3.167 0.698 -3.753 + 1944TIP3 H112141 -3.201 0.666 -3.836 + 1944TIP3 H212142 -3.217 0.780 -3.738 + 1945TIP3 OH212143 -3.627 0.504 -3.072 + 1945TIP3 H112144 -3.702 0.565 -3.056 + 1945TIP3 H212145 -3.562 0.559 -3.118 + 1946TIP3 OH212146 -2.826 -0.230 -3.467 + 1946TIP3 H112147 -2.878 -0.277 -3.401 + 1946TIP3 H212148 -2.784 -0.161 -3.413 + 1947TIP3 OH212149 -3.959 -0.079 -3.297 + 1947TIP3 H112150 -3.892 -0.024 -3.250 + 1947TIP3 H212151 -3.902 -0.116 -3.368 + 1948TIP3 OH212152 -3.838 0.688 -3.010 + 1948TIP3 H112153 -3.835 0.784 -3.026 + 1948TIP3 H212154 -3.917 0.677 -2.954 + 1949TIP3 OH212155 -4.183 0.653 -3.915 + 1949TIP3 H112156 -4.259 0.671 -3.975 + 1949TIP3 H212157 -4.198 0.714 -3.843 + 1950TIP3 OH212158 -2.864 0.813 -3.211 + 1950TIP3 H112159 -2.955 0.786 -3.228 + 1950TIP3 H212160 -2.845 0.878 -3.280 + 1951TIP3 OH212161 -2.816 -0.315 -3.093 + 1951TIP3 H112162 -2.894 -0.266 -3.128 + 1951TIP3 H212163 -2.746 -0.289 -3.155 + 1952TIP3 OH212164 -3.507 -0.539 -3.383 + 1952TIP3 H112165 -3.529 -0.634 -3.384 + 1952TIP3 H212166 -3.587 -0.500 -3.343 + 1953TIP3 OH212167 -3.018 0.997 -3.568 + 1953TIP3 H112168 -2.978 0.914 -3.604 + 1953TIP3 H212169 -2.946 1.061 -3.586 + 1954TIP3 OH212170 -2.877 0.789 -3.713 + 1954TIP3 H112171 -2.925 0.744 -3.784 + 1954TIP3 H212172 -2.878 0.720 -3.645 + 1955TIP3 OH212173 -2.726 0.669 -2.881 + 1955TIP3 H112174 -2.737 0.592 -2.941 + 1955TIP3 H212175 -2.697 0.738 -2.942 + 1956TIP3 OH212176 -3.300 0.351 -3.919 + 1956TIP3 H112177 -3.364 0.415 -3.956 + 1956TIP3 H212178 -3.225 0.358 -3.980 + 1957TIP3 OH212179 -3.276 0.179 -4.210 + 1957TIP3 H112180 -3.211 0.207 -4.143 + 1957TIP3 H212181 -3.220 0.118 -4.263 + 1958TIP3 OH212182 -2.545 0.289 -3.078 + 1958TIP3 H112183 -2.625 0.344 -3.068 + 1958TIP3 H212184 -2.505 0.326 -3.159 + 1959TIP3 OH212185 -2.935 0.353 -3.796 + 1959TIP3 H112186 -3.009 0.372 -3.734 + 1959TIP3 H212187 -2.878 0.297 -3.741 + 1960TIP3 OH212188 -2.960 0.206 -2.920 + 1960TIP3 H112189 -2.950 0.281 -2.859 + 1960TIP3 H212190 -3.028 0.240 -2.979 + 1961TIP3 OH212191 -3.784 0.433 -3.615 + 1961TIP3 H112192 -3.814 0.388 -3.697 + 1961TIP3 H212193 -3.719 0.369 -3.580 + 1962TIP3 OH212194 -3.643 0.771 -3.340 + 1962TIP3 H112195 -3.654 0.733 -3.428 + 1962TIP3 H212196 -3.566 0.722 -3.307 + 1963TIP3 OH212197 -3.733 0.323 -3.269 + 1963TIP3 H112198 -3.672 0.314 -3.345 + 1963TIP3 H212199 -3.680 0.377 -3.207 + 1964TIP3 OH212200 -3.639 0.753 -2.786 + 1964TIP3 H112201 -3.692 0.811 -2.730 + 1964TIP3 H212202 -3.704 0.717 -2.848 + 1965TIP3 OH212203 -3.037 0.306 -4.056 + 1965TIP3 H112204 -2.994 0.327 -3.971 + 1965TIP3 H212205 -2.974 0.346 -4.120 + 1966TIP3 OH212206 -3.958 0.392 -2.873 + 1966TIP3 H112207 -3.950 0.442 -2.790 + 1966TIP3 H212208 -4.055 0.377 -2.875 + 1967TIP3 OH212209 -3.338 0.970 -3.663 + 1967TIP3 H112210 -3.245 0.980 -3.642 + 1967TIP3 H212211 -3.354 1.042 -3.726 + 1968TIP3 OH212212 -3.837 0.964 -2.698 + 1968TIP3 H112213 -3.845 0.968 -2.795 + 1968TIP3 H212214 -3.927 0.945 -2.668 + 1969TIP3 OH212215 -2.694 -0.534 -4.075 + 1969TIP3 H112216 -2.789 -0.523 -4.055 + 1969TIP3 H212217 -2.670 -0.444 -4.101 + 1970TIP3 OH212218 -3.893 0.306 -3.868 + 1970TIP3 H112219 -3.920 0.382 -3.921 + 1970TIP3 H212220 -3.970 0.248 -3.877 + 1971TIP3 OH212221 -2.582 0.900 -4.253 + 1971TIP3 H112222 -2.557 0.977 -4.200 + 1971TIP3 H212223 -2.512 0.835 -4.236 + 1972TIP3 OH212224 -2.444 0.930 -2.723 + 1972TIP3 H112225 -2.454 0.833 -2.737 + 1972TIP3 H212226 -2.534 0.952 -2.690 + 1973TIP3 OH212227 -3.385 0.858 -2.845 + 1973TIP3 H112228 -3.372 0.932 -2.784 + 1973TIP3 H212229 -3.471 0.821 -2.816 + 1974TIP3 OH212230 -3.352 1.233 -3.845 + 1974TIP3 H112231 -3.350 1.242 -3.941 + 1974TIP3 H212232 -3.342 1.325 -3.815 + 1975TIP3 OH212233 -3.977 1.147 -3.679 + 1975TIP3 H112234 -3.953 1.106 -3.594 + 1975TIP3 H212235 -4.054 1.093 -3.704 + 1976TIP3 OH212236 -3.059 1.219 -4.026 + 1976TIP3 H112237 -3.098 1.146 -4.075 + 1976TIP3 H212238 -2.980 1.175 -3.994 + 1977TIP3 OH212239 -3.098 1.023 -3.840 + 1977TIP3 H112240 -3.144 1.108 -3.848 + 1977TIP3 H212241 -3.040 1.035 -3.763 + 1978TIP3 OH212242 -4.104 0.685 -2.887 + 1978TIP3 H112243 -4.059 0.682 -2.800 + 1978TIP3 H212244 -4.171 0.616 -2.872 + 1979TIP3 OH212245 -3.748 -0.423 -3.290 + 1979TIP3 H112246 -3.831 -0.431 -3.341 + 1979TIP3 H212247 -3.771 -0.349 -3.231 + 1980TIP3 OH212248 -3.310 -0.472 -2.928 + 1980TIP3 H112249 -3.259 -0.517 -2.859 + 1980TIP3 H212250 -3.402 -0.501 -2.911 + 1981TIP3 OH212251 -3.009 -0.089 -2.896 + 1981TIP3 H112252 -3.027 -0.105 -2.802 + 1981TIP3 H212253 -2.989 0.006 -2.897 + 1982TIP3 OH212254 -2.816 0.386 -4.251 + 1982TIP3 H112255 -2.859 0.365 -4.334 + 1982TIP3 H212256 -2.784 0.476 -4.271 + 1983TIP3 OH212257 -3.329 -0.225 -4.216 + 1983TIP3 H112258 -3.382 -0.222 -4.136 + 1983TIP3 H212259 -3.372 -0.296 -4.265 + 1984TIP3 OH212260 -3.768 0.057 -3.152 + 1984TIP3 H112261 -3.812 0.071 -3.066 + 1984TIP3 H212262 -3.753 0.148 -3.183 + 1985TIP3 OH212263 -3.771 0.062 -3.660 + 1985TIP3 H112264 -3.866 0.054 -3.680 + 1985TIP3 H212265 -3.733 0.046 -3.749 + 1986TIP3 OH212266 -3.201 0.109 -3.793 + 1986TIP3 H112267 -3.240 0.196 -3.815 + 1986TIP3 H212268 -3.135 0.098 -3.862 + 1987TIP3 OH212269 -3.277 0.140 -2.632 + 1987TIP3 H112270 -3.327 0.059 -2.606 + 1987TIP3 H212271 -3.185 0.113 -2.617 + 1988TIP3 OH212272 -3.128 0.054 -3.502 + 1988TIP3 H112273 -3.144 0.122 -3.569 + 1988TIP3 H212274 -3.103 -0.021 -3.558 + 1989TIP3 OH212275 -4.030 0.074 -2.961 + 1989TIP3 H112276 -3.986 0.109 -2.883 + 1989TIP3 H212277 -4.060 -0.012 -2.928 + 1990TIP3 OH212278 -3.651 -0.187 -4.311 + 1990TIP3 H112279 -3.688 -0.215 -4.225 + 1990TIP3 H212280 -3.727 -0.136 -4.347 + 1991TIP3 OH212281 -4.316 -0.169 -3.598 + 1991TIP3 H112282 -4.305 -0.195 -3.505 + 1991TIP3 H212283 -4.283 -0.246 -3.645 + 1992TIP3 OH212284 -4.213 -0.105 -4.014 + 1992TIP3 H112285 -4.149 -0.100 -4.086 + 1992TIP3 H212286 -4.297 -0.090 -4.059 + 1993TIP3 OH212287 -3.230 0.226 -3.029 + 1993TIP3 H112288 -3.182 0.196 -3.109 + 1993TIP3 H212289 -3.237 0.144 -2.979 + 1994TIP3 OH212290 -3.492 -0.178 -3.557 + 1994TIP3 H112291 -3.584 -0.180 -3.527 + 1994TIP3 H212292 -3.444 -0.189 -3.473 + 1995TIP3 OH212293 -4.037 -0.052 -3.695 + 1995TIP3 H112294 -4.123 -0.052 -3.739 + 1995TIP3 H212295 -3.998 -0.135 -3.729 + 1996TIP3 OH212296 -3.673 -0.020 -3.925 + 1996TIP3 H112297 -3.577 -0.014 -3.913 + 1996TIP3 H212298 -3.693 0.045 -3.994 + 1997TIP3 OH212299 -3.055 -0.266 -3.260 + 1997TIP3 H112300 -3.115 -0.263 -3.182 + 1997TIP3 H212301 -3.119 -0.293 -3.328 + 1998TIP3 OH212302 -3.817 0.101 -4.163 + 1998TIP3 H112303 -3.874 0.046 -4.219 + 1998TIP3 H212304 -3.738 0.114 -4.217 + 1999TIP3 OH212305 -2.753 1.316 -2.590 + 1999TIP3 H112306 -2.727 1.359 -2.673 + 1999TIP3 H212307 -2.683 1.345 -2.530 + 2000TIP3 OH212308 -3.950 0.588 -2.650 + 2000TIP3 H112309 -3.889 0.582 -2.574 + 2000TIP3 H212310 -4.036 0.590 -2.602 + 2001TIP3 OH212311 -3.400 0.083 -3.377 + 2001TIP3 H112312 -3.311 0.068 -3.412 + 2001TIP3 H212313 -3.398 0.030 -3.295 + 2002TIP3 OH212314 -3.872 -0.286 -3.755 + 2002TIP3 H112315 -3.915 -0.372 -3.748 + 2002TIP3 H212316 -3.787 -0.310 -3.795 + 2003TIP3 OH212317 -3.497 -0.084 -3.151 + 2003TIP3 H112318 -3.565 -0.016 -3.151 + 2003TIP3 H212319 -3.438 -0.058 -3.077 + 2004TIP3 OH212320 -3.478 0.565 -3.961 + 2004TIP3 H112321 -3.554 0.512 -3.994 + 2004TIP3 H212322 -3.495 0.567 -3.864 + 2005TIP3 OH212323 -2.786 0.476 -3.105 + 2005TIP3 H112324 -2.734 0.522 -3.172 + 2005TIP3 H212325 -2.870 0.459 -3.152 + 2006TIP3 OH212326 -3.062 -0.159 -4.188 + 2006TIP3 H112327 -3.160 -0.163 -4.185 + 2006TIP3 H212328 -3.039 -0.086 -4.126 + 2007TIP3 OH212329 -3.319 0.567 -2.838 + 2007TIP3 H112330 -3.336 0.525 -2.753 + 2007TIP3 H212331 -3.349 0.658 -2.825 + 2008TIP3 OH212332 -3.000 0.023 -3.990 + 2008TIP3 H112333 -2.915 0.005 -3.945 + 2008TIP3 H212334 -2.983 0.111 -4.030 + 2009TIP3 OH212335 -3.968 0.500 -3.388 + 2009TIP3 H112336 -3.907 0.484 -3.463 + 2009TIP3 H212337 -3.960 0.416 -3.340 + 2010TIP3 OH212338 -3.235 0.695 -4.073 + 2010TIP3 H112339 -3.258 0.782 -4.034 + 2010TIP3 H212340 -3.310 0.642 -4.042 + 2011TIP3 OH212341 -4.232 0.365 -2.834 + 2011TIP3 H112342 -4.226 0.299 -2.763 + 2011TIP3 H212343 -4.286 0.318 -2.901 + 2012TIP3 OH212344 -3.538 0.278 -2.657 + 2012TIP3 H112345 -3.563 0.254 -2.747 + 2012TIP3 H212346 -3.445 0.248 -2.655 + 2013TIP3 OH212347 -3.086 0.882 -2.881 + 2013TIP3 H112348 -3.165 0.829 -2.905 + 2013TIP3 H212349 -3.072 0.851 -2.789 + 2014TIP3 OH212350 -2.527 0.032 -4.001 + 2014TIP3 H112351 -2.593 0.015 -4.071 + 2014TIP3 H212352 -2.516 0.128 -4.016 + 2015TIP3 OH212353 -2.490 0.641 -2.727 + 2015TIP3 H112354 -2.586 0.652 -2.746 + 2015TIP3 H212355 -2.459 0.610 -2.815 + 2016TIP3 OH212356 -2.698 0.891 -3.988 + 2016TIP3 H112357 -2.737 0.815 -3.941 + 2016TIP3 H212358 -2.680 0.852 -4.076 + 2017TIP3 OH212359 -3.732 0.833 -3.643 + 2017TIP3 H112360 -3.683 0.914 -3.664 + 2017TIP3 H212361 -3.818 0.850 -3.682 + 2018TIP3 OH212362 -4.148 0.308 -4.164 + 2018TIP3 H112363 -4.077 0.370 -4.138 + 2018TIP3 H212364 -4.220 0.369 -4.184 + 2019TIP3 OH212365 -3.544 0.601 -3.693 + 2019TIP3 H112366 -3.576 0.691 -3.674 + 2019TIP3 H212367 -3.608 0.546 -3.646 + 2020TIP3 OH212368 -3.527 1.025 -3.055 + 2020TIP3 H112369 -3.471 1.103 -3.069 + 2020TIP3 H212370 -3.470 0.971 -2.997 + 2021TIP3 OH212371 -3.683 1.120 -3.735 + 2021TIP3 H112372 -3.778 1.134 -3.725 + 2021TIP3 H212373 -3.647 1.207 -3.708 + 2022TIP3 OH212374 -3.173 0.659 -3.080 + 2022TIP3 H112375 -3.218 0.599 -3.018 + 2022TIP3 H212376 -3.136 0.594 -3.145 + 2023TIP3 OH212377 -2.981 0.739 -4.198 + 2023TIP3 H112378 -2.920 0.698 -4.133 + 2023TIP3 H212379 -3.066 0.717 -4.156 + 2024TIP3 OH212380 -2.883 1.058 -2.856 + 2024TIP3 H112381 -2.959 0.998 -2.875 + 2024TIP3 H212382 -2.893 1.133 -2.917 + 2025TIP3 OH212383 -2.478 1.174 -4.153 + 2025TIP3 H112384 -2.408 1.243 -4.142 + 2025TIP3 H212385 -2.558 1.226 -4.133 + 2026TIP3 OH212386 -4.130 -0.231 -2.871 + 2026TIP3 H112387 -4.167 -0.177 -2.942 + 2026TIP3 H212388 -4.115 -0.318 -2.909 + 2027TIP3 OH212389 -2.870 0.592 -3.967 + 2027TIP3 H112390 -2.898 0.519 -3.909 + 2027TIP3 H212391 -2.773 0.586 -3.961 + 2028TIP3 OH212392 -4.130 0.952 -3.046 + 2028TIP3 H112393 -4.060 0.889 -3.027 + 2028TIP3 H212394 -4.117 1.017 -2.975 + 2029TIP3 OH212395 -3.519 0.833 -4.324 + 2029TIP3 H112396 -3.481 0.749 -4.355 + 2029TIP3 H212397 -3.576 0.802 -4.251 + 2030TIP3 OH212398 -3.666 0.786 -4.073 + 2030TIP3 H112399 -3.612 0.731 -4.015 + 2030TIP3 H212400 -3.642 0.877 -4.047 + 2031TIP3 OH212401 -3.987 0.525 -4.043 + 2031TIP3 H112402 -4.059 0.564 -3.988 + 2031TIP3 H212403 -3.938 0.605 -4.066 + 2032TIP3 OH212404 -3.217 -0.225 -3.040 + 2032TIP3 H112405 -3.152 -0.188 -2.977 + 2032TIP3 H212406 -3.257 -0.299 -2.990 + 2033TIP3 OH212407 -3.147 -0.269 -3.922 + 2033TIP3 H112408 -3.117 -0.216 -3.997 + 2033TIP3 H212409 -3.100 -0.228 -3.848 + 2034TIP3 OH212410 -3.374 0.946 -4.023 + 2034TIP3 H112411 -3.452 1.000 -4.003 + 2034TIP3 H212412 -3.323 1.006 -4.079 + 2035TIP3 OH212413 -3.408 -0.076 -3.815 + 2035TIP3 H112414 -3.328 -0.021 -3.802 + 2035TIP3 H212415 -3.433 -0.095 -3.722 + 2036TIP3 OH212416 -3.373 0.008 -2.891 + 2036TIP3 H112417 -3.355 0.064 -2.815 + 2036TIP3 H212418 -3.312 -0.066 -2.878 + 2037TIP3 OH212419 -3.343 -0.376 -3.726 + 2037TIP3 H112420 -3.360 -0.311 -3.655 + 2037TIP3 H212421 -3.270 -0.332 -3.773 + 2038TIP3 OH212422 -3.648 1.066 -4.025 + 2038TIP3 H112423 -3.645 1.152 -4.072 + 2038TIP3 H212424 -3.661 1.093 -3.932 + 2039TIP3 OH212425 -3.773 -0.269 -4.075 + 2039TIP3 H112426 -3.771 -0.193 -4.014 + 2039TIP3 H212427 -3.697 -0.321 -4.043 + 2040TIP3 OH212428 -2.726 -0.206 -2.828 + 2040TIP3 H112429 -2.806 -0.159 -2.799 + 2040TIP3 H212430 -2.739 -0.207 -2.924 + 2041TIP3 OH212431 -2.867 0.199 -3.418 + 2041TIP3 H112432 -2.962 0.210 -3.401 + 2041TIP3 H212433 -2.841 0.132 -3.352 + 2042TIP3 OH212434 -3.934 0.817 -4.153 + 2042TIP3 H112435 -3.848 0.840 -4.112 + 2042TIP3 H212436 -3.902 0.770 -4.232 + 2043TIP3 OH212437 -4.097 0.048 -4.280 + 2043TIP3 H112438 -4.101 0.130 -4.228 + 2043TIP3 H212439 -4.189 0.018 -4.283 + 2044TIP3 OH212440 -2.812 1.094 -3.261 + 2044TIP3 H112441 -2.802 1.171 -3.320 + 2044TIP3 H212442 -2.718 1.077 -3.239 + 2045TIP3 OH212443 -4.030 -0.473 -3.373 + 2045TIP3 H112444 -4.058 -0.479 -3.466 + 2045TIP3 H212445 -4.066 -0.556 -3.335 + 2046TIP3 OH212446 -4.135 0.902 -3.738 + 2046TIP3 H112447 -4.229 0.925 -3.745 + 2046TIP3 H212448 -4.102 0.924 -3.826 + 2047TIP3 OH212449 -4.213 1.166 -2.623 + 2047TIP3 H112450 -4.149 1.167 -2.549 + 2047TIP3 H212451 -4.219 1.069 -2.633 + 2048TIP3 OH212452 -3.722 1.084 -2.453 + 2048TIP3 H112453 -3.658 1.016 -2.427 + 2048TIP3 H212454 -3.749 1.051 -2.540 + 2049TIP3 OH212455 -3.302 1.013 -4.328 + 2049TIP3 H112456 -3.386 0.962 -4.324 + 2049TIP3 H212457 -3.242 0.941 -4.353 + 2050TIP3 OH212458 -3.079 0.908 -2.586 + 2050TIP3 H112459 -3.118 0.825 -2.553 + 2050TIP3 H212460 -3.009 0.926 -2.522 + 2051TIP3 OH212461 -2.797 0.948 4.200 + 2051TIP3 H112462 -2.865 0.963 4.266 + 2051TIP3 H212463 -2.729 1.008 4.233 + 2052TIP3 OH212464 -4.198 0.573 -2.568 + 2052TIP3 H112465 -4.188 0.479 -2.590 + 2052TIP3 H212466 -4.291 0.590 -2.590 + 2053TIP3 OH212467 -3.776 0.591 -4.310 + 2053TIP3 H112468 -3.760 0.525 -4.241 + 2053TIP3 H212469 -3.705 0.574 -4.372 + 2054TIP3 OH212470 -3.542 0.556 -2.582 + 2054TIP3 H112471 -3.565 0.583 -2.671 + 2054TIP3 H212472 -3.526 0.460 -2.593 + 2055TIP3 OH212473 -3.244 0.698 -4.349 + 2055TIP3 H112474 -3.230 0.706 -4.253 + 2055TIP3 H212475 -3.180 0.630 -4.374 + 2056TIP3 OH212476 -3.004 0.519 -2.834 + 2056TIP3 H112477 -2.926 0.561 -2.873 + 2056TIP3 H212478 -3.076 0.576 -2.861 + 2057TIP3 OH212479 -4.134 0.254 -2.595 + 2057TIP3 H112480 -4.060 0.190 -2.605 + 2057TIP3 H212481 -4.129 0.267 -2.499 + 2058TIP3 OH212482 -3.675 0.389 -4.090 + 2058TIP3 H112483 -3.734 0.342 -4.030 + 2058TIP3 H212484 -3.638 0.316 -4.143 + 2059TIP3 OH212485 -3.756 0.161 -2.868 + 2059TIP3 H112486 -3.797 0.243 -2.834 + 2059TIP3 H212487 -3.678 0.197 -2.915 + 2060TIP3 OH212488 -3.554 0.200 -4.277 + 2060TIP3 H112489 -3.546 0.171 -4.369 + 2060TIP3 H212490 -3.459 0.196 -4.250 + 2061TIP3 OH212491 -3.218 0.436 -2.502 + 2061TIP3 H112492 -3.129 0.417 -2.537 + 2061TIP3 H212493 -3.243 0.348 -2.469 + 2062TIP3 OH212494 -3.700 -0.111 -2.741 + 2062TIP3 H112495 -3.681 -0.176 -2.811 + 2062TIP3 H212496 -3.707 -0.029 -2.792 + 2063TIP3 OH212497 -3.656 -0.259 -2.996 + 2063TIP3 H112498 -3.600 -0.209 -3.059 + 2063TIP3 H212499 -3.744 -0.257 -3.038 + 2064TIP3 OH212500 -3.509 0.279 -2.956 + 2064TIP3 H112501 -3.418 0.265 -2.990 + 2064TIP3 H212502 -3.528 0.369 -2.988 + 2065TIP3 OH212503 -2.954 0.370 -2.615 + 2065TIP3 H112504 -2.971 0.417 -2.700 + 2065TIP3 H212505 -2.901 0.293 -2.644 + 2066TIP3 OH212506 -3.885 0.083 -2.581 + 2066TIP3 H112507 -3.936 0.004 -2.558 + 2066TIP3 H212508 -3.800 0.046 -2.607 + 2067TIP3 OH212509 -3.585 -0.529 -2.963 + 2067TIP3 H112510 -3.601 -0.434 -2.979 + 2067TIP3 H212511 -3.658 -0.570 -3.015 + 2068TIP3 OH212512 -3.456 -0.068 -2.580 + 2068TIP3 H112513 -3.486 -0.095 -2.492 + 2068TIP3 H212514 -3.534 -0.093 -2.634 + 2069TIP3 OH212515 -3.207 -0.179 -2.692 + 2069TIP3 H112516 -3.291 -0.173 -2.645 + 2069TIP3 H212517 -3.149 -0.225 -2.628 + 2070TIP3 OH212518 -3.002 -0.334 -2.524 + 2070TIP3 H112519 -3.040 -0.411 -2.481 + 2070TIP3 H212520 -2.997 -0.268 -2.453 + 2071TIP3 OH212521 -4.044 -0.208 -2.584 + 2071TIP3 H112522 -3.981 -0.266 -2.630 + 2071TIP3 H212523 -4.031 -0.237 -2.491 + 2072TIP3 OH212524 -3.599 -0.571 -2.682 + 2072TIP3 H112525 -3.554 -0.656 -2.671 + 2072TIP3 H212526 -3.600 -0.563 -2.780 + 2073TIP3 OH212527 -3.503 -0.391 -2.497 + 2073TIP3 H112528 -3.534 -0.452 -2.567 + 2073TIP3 H212529 -3.578 -0.329 -2.490 + 2074TIP3 OH212530 -3.596 1.315 -4.170 + 2074TIP3 H112531 -3.499 1.321 -4.164 + 2074TIP3 H212532 -3.617 1.373 -4.245 + 2075TIP3 OH212533 -4.190 0.760 -4.236 + 2075TIP3 H112534 -4.104 0.777 -4.192 + 2075TIP3 H212535 -4.176 0.674 -4.276 + 2076TIP3 OH212536 -4.277 1.088 -3.525 + 2076TIP3 H112537 -4.269 0.995 -3.499 + 2076TIP3 H212538 -4.243 1.133 -3.446 + 2077TIP3 OH212539 -2.518 1.207 -3.217 + 2077TIP3 H112540 -2.497 1.192 -3.124 + 2077TIP3 H212541 -2.431 1.228 -3.254 + 2078TIP3 OH212542 -2.527 1.143 -2.934 + 2078TIP3 H112543 -2.576 1.066 -2.969 + 2078TIP3 H212544 -2.473 1.099 -2.867 + 2079TIP3 OH212545 -2.725 0.688 -2.507 + 2079TIP3 H112546 -2.812 0.687 -2.466 + 2079TIP3 H212547 -2.681 0.765 -2.468 + 2080TIP3 OH212548 -2.587 0.570 -3.929 + 2080TIP3 H112549 -2.496 0.603 -3.915 + 2080TIP3 H212550 -2.593 0.505 -3.857 + 2081TIP3 OH212551 -2.542 0.368 -3.732 + 2081TIP3 H112552 -2.610 0.313 -3.688 + 2081TIP3 H212553 -2.476 0.382 -3.661 + 2082TIP3 OH212554 -2.573 0.629 -3.234 + 2082TIP3 H112555 -2.516 0.570 -3.286 + 2082TIP3 H212556 -2.548 0.717 -3.265 + 2083TIP3 OH212557 -2.692 0.923 -3.021 + 2083TIP3 H112558 -2.760 0.943 -2.955 + 2083TIP3 H212559 -2.743 0.871 -3.087 + 2084TIP3 OH212560 -2.510 0.339 -4.109 + 2084TIP3 H112561 -2.574 0.366 -4.176 + 2084TIP3 H212562 -2.531 0.402 -4.038 + 2085TIP3 OH212563 -2.689 0.078 -4.212 + 2085TIP3 H112564 -2.661 0.149 -4.273 + 2085TIP3 H212565 -2.660 -0.001 -4.258 + 2086TIP3 OH212566 -2.741 0.181 -3.651 + 2086TIP3 H112567 -2.757 0.086 -3.661 + 2086TIP3 H212568 -2.780 0.196 -3.560 + 2087TIP3 OH212569 -4.232 0.479 -3.241 + 2087TIP3 H112570 -4.242 0.454 -3.334 + 2087TIP3 H212571 -4.176 0.405 -3.208 + 2088TIP3 OH212572 -2.672 0.386 -2.774 + 2088TIP3 H112573 -2.629 0.310 -2.729 + 2088TIP3 H212574 -2.629 0.462 -2.734 + 2089TIP3 OH212575 -2.553 0.185 -2.632 + 2089TIP3 H112576 -2.635 0.131 -2.625 + 2089TIP3 H212577 -2.484 0.117 -2.623 + 2090TIP3 OH212578 -2.768 -0.222 -4.323 + 2090TIP3 H112579 -2.708 -0.268 -4.262 + 2090TIP3 H212580 -2.848 -0.277 -4.321 + 2091TIP3 OH212581 -2.768 -0.060 -3.839 + 2091TIP3 H112582 -2.741 -0.154 -3.829 + 2091TIP3 H212583 -2.686 -0.021 -3.871 + 2092TIP3 OH212584 -2.736 -0.015 -3.287 + 2092TIP3 H112585 -2.641 0.007 -3.288 + 2092TIP3 H212586 -2.756 0.001 -3.193 + 2093TIP3 OH212587 -2.722 0.062 -3.014 + 2093TIP3 H112588 -2.803 0.094 -2.969 + 2093TIP3 H212589 -2.673 0.146 -3.023 + 2094TIP3 OH212590 -4.294 -0.077 -2.661 + 2094TIP3 H112591 -4.203 -0.107 -2.640 + 2094TIP3 H212592 -4.351 -0.124 -2.600 + 2095TIP3 OH212593 -2.453 -0.518 -2.477 + 2095TIP3 H112594 -2.427 -0.584 -2.544 + 2095TIP3 H212595 -2.467 -0.438 -2.531 + 2096TIP3 OH212596 -2.714 -0.338 -3.831 + 2096TIP3 H112597 -2.705 -0.371 -3.740 + 2096TIP3 H212598 -2.790 -0.389 -3.863 + 2097TIP3 OH212599 -4.196 -0.214 -3.327 + 2097TIP3 H112600 -4.162 -0.305 -3.331 + 2097TIP3 H212601 -4.115 -0.162 -3.315 + 2098TIP3 OH212602 -4.327 0.050 -3.241 + 2098TIP3 H112603 -4.300 -0.014 -3.309 + 2098TIP3 H212604 -4.291 0.131 -3.278 + 2099TIP3 OH212605 -2.542 -0.315 -2.641 + 2099TIP3 H112606 -2.624 -0.264 -2.645 + 2099TIP3 H212607 -2.549 -0.361 -2.727 + 2100TIP3 OH212608 -2.512 -0.299 -4.176 + 2100TIP3 H112609 -2.485 -0.370 -4.235 + 2100TIP3 H212610 -2.431 -0.247 -4.168 + 2101TIP3 OH212611 -4.315 -0.338 -3.895 + 2101TIP3 H112612 -4.400 -0.314 -3.935 + 2101TIP3 H212613 -4.257 -0.267 -3.927 + 2102TIP3 OH212614 -2.830 1.197 -3.649 + 2102TIP3 H112615 -2.772 1.172 -3.723 + 2102TIP3 H212616 -2.768 1.244 -3.592 + 2103TIP3 OH212617 -4.295 -0.423 -3.053 + 2103TIP3 H112618 -4.363 -0.458 -2.993 + 2103TIP3 H212619 -4.340 -0.410 -3.137 + 2104TIP3 OH212620 -4.114 0.900 -2.599 + 2104TIP3 H112621 -4.185 0.847 -2.637 + 2104TIP3 H212622 -4.122 0.870 -2.505 + 2105TIP3 OH212623 -3.807 0.972 -3.002 + 2105TIP3 H112624 -3.831 1.060 -3.035 + 2105TIP3 H212625 -3.710 0.977 -3.016 + 2106TIP3 OH212626 -3.354 1.109 -2.696 + 2106TIP3 H112627 -3.342 1.085 -2.602 + 2106TIP3 H212628 -3.266 1.143 -2.719 + 2107TIP3 OH212629 -3.115 1.237 -2.789 + 2107TIP3 H112630 -3.048 1.168 -2.782 + 2107TIP3 H212631 -3.098 1.286 -2.706 + 2108TIP3 OH212632 -2.628 -0.498 -2.860 + 2108TIP3 H112633 -2.708 -0.460 -2.899 + 2108TIP3 H212634 -2.625 -0.587 -2.899 + 2109TIP3 OH212635 -4.077 1.269 -2.974 + 2109TIP3 H112636 -4.140 1.326 -3.021 + 2109TIP3 H212637 -4.098 1.289 -2.882 + 2110TIP3 OH212638 -3.819 1.245 -3.110 + 2110TIP3 H112639 -3.905 1.267 -3.069 + 2110TIP3 H212640 -3.814 1.312 -3.181 + 2111TIP3 OH212641 -3.291 1.234 -3.152 + 2111TIP3 H112642 -3.348 1.270 -3.222 + 2111TIP3 H212643 -3.304 1.302 -3.083 + 2112TIP3 OH212644 -2.895 1.275 -3.063 + 2112TIP3 H112645 -2.889 1.373 -3.062 + 2112TIP3 H212646 -2.827 1.255 -3.131 + 2113TIP3 OH212647 -4.128 1.152 -3.281 + 2113TIP3 H112648 -4.137 1.110 -3.194 + 2113TIP3 H212649 -4.047 1.109 -3.316 + 2114TIP3 OH212650 -3.911 1.029 -3.420 + 2114TIP3 H112651 -3.921 0.934 -3.405 + 2114TIP3 H212652 -3.818 1.044 -3.394 + 2115TIP3 OH212653 -3.627 1.070 -3.339 + 2115TIP3 H112654 -3.610 0.978 -3.366 + 2115TIP3 H212655 -3.623 1.061 -3.243 + 2116TIP3 OH212656 -3.298 -0.342 -3.413 + 2116TIP3 H112657 -3.367 -0.409 -3.397 + 2116TIP3 H212658 -3.235 -0.390 -3.469 + 2117TIP3 OH212659 -2.801 -0.548 -3.369 + 2117TIP3 H112660 -2.727 -0.495 -3.402 + 2117TIP3 H212661 -2.877 -0.506 -3.413 + 2118TIP3 OH212662 -2.592 -0.431 -3.576 + 2118TIP3 H112663 -2.520 -0.467 -3.630 + 2118TIP3 H212664 -2.565 -0.338 -3.565 + 2119TIP3 OH212665 -4.105 -0.482 -3.657 + 2119TIP3 H112666 -4.181 -0.513 -3.709 + 2119TIP3 H212667 -4.045 -0.559 -3.665 + 2120TIP3 OH212668 -4.179 -0.515 -4.082 + 2120TIP3 H112669 -4.130 -0.448 -4.133 + 2120TIP3 H212670 -4.230 -0.461 -4.020 + 2121TIP3 OH212671 -3.615 -0.486 -3.665 + 2121TIP3 H112672 -3.525 -0.454 -3.679 + 2121TIP3 H212673 -3.616 -0.496 -3.568 + 2122TIP3 OH212674 -3.056 -0.483 -3.525 + 2122TIP3 H112675 -3.030 -0.497 -3.617 + 2122TIP3 H212676 -3.094 -0.570 -3.500 + 2123TIP3 OH212677 -2.948 -0.485 -3.922 + 2123TIP3 H112678 -3.027 -0.436 -3.950 + 2123TIP3 H212679 -2.984 -0.576 -3.918 + 2124TIP3 OH212680 -4.188 1.083 -3.975 + 2124TIP3 H112681 -4.256 1.069 -4.041 + 2124TIP3 H212682 -4.181 1.179 -3.974 + 2125TIP3 OH212683 -4.010 -0.334 -4.231 + 2125TIP3 H112684 -3.962 -0.400 -4.282 + 2125TIP3 H212685 -3.939 -0.296 -4.176 + 2126TIP3 OH212686 -3.503 -0.323 -3.959 + 2126TIP3 H112687 -3.463 -0.377 -3.889 + 2126TIP3 H212688 -3.477 -0.235 -3.927 + 2127TIP3 OH212689 -3.316 1.242 -4.156 + 2127TIP3 H112690 -3.226 1.276 -4.154 + 2127TIP3 H212691 -3.313 1.178 -4.230 + 2128TIP3 OH212692 -2.643 1.159 -3.881 + 2128TIP3 H112693 -2.661 1.073 -3.925 + 2128TIP3 H212694 -2.656 1.222 -3.955 + 2129TIP3 OH212695 -3.863 -0.500 -2.541 + 2129TIP3 H112696 -3.782 -0.537 -2.579 + 2129TIP3 H212697 -3.902 -0.579 -2.499 + 2130TIP3 OH212698 -3.977 1.181 -4.243 + 2130TIP3 H112699 -4.013 1.209 -4.159 + 2130TIP3 H212700 -3.914 1.113 -4.219 + 2131TIP3 OH212701 -3.035 -0.618 -2.515 + 2131TIP3 H112702 -3.028 -0.644 -2.421 + 2131TIP3 H212703 -2.944 -0.592 -2.536 + 2132TIP3 OH212704 -2.694 1.039 -2.642 + 2132TIP3 H112705 -2.767 1.017 -2.702 + 2132TIP3 H212706 -2.715 1.132 -2.620 + 2133TIP3 OH212707 -1.274 0.404 -3.628 + 2133TIP3 H112708 -1.276 0.500 -3.616 + 2133TIP3 H212709 -1.352 0.391 -3.684 + 2134TIP3 OH212710 -1.390 0.349 -3.319 + 2134TIP3 H112711 -1.390 0.293 -3.240 + 2134TIP3 H212712 -1.417 0.286 -3.388 + 2135TIP3 OH212713 -2.141 0.307 -3.155 + 2135TIP3 H112714 -2.146 0.232 -3.093 + 2135TIP3 H212715 -2.073 0.361 -3.112 + 2136TIP3 OH212716 -1.022 0.623 -3.488 + 2136TIP3 H112717 -1.058 0.551 -3.435 + 2136TIP3 H212718 -0.991 0.683 -3.419 + 2137TIP3 OH212719 -2.076 0.772 -3.304 + 2137TIP3 H112720 -2.101 0.680 -3.328 + 2137TIP3 H212721 -1.984 0.758 -3.279 + 2138TIP3 OH212722 -2.375 0.114 -3.765 + 2138TIP3 H112723 -2.420 0.199 -3.752 + 2138TIP3 H212724 -2.446 0.061 -3.802 + 2139TIP3 OH212725 -2.295 0.359 -3.577 + 2139TIP3 H112726 -2.283 0.274 -3.530 + 2139TIP3 H212727 -2.212 0.364 -3.627 + 2140TIP3 OH212728 -1.313 1.160 -3.427 + 2140TIP3 H112729 -1.257 1.090 -3.466 + 2140TIP3 H212730 -1.343 1.118 -3.345 + 2141TIP3 OH212731 -1.540 0.601 -3.264 + 2141TIP3 H112732 -1.510 0.528 -3.320 + 2141TIP3 H212733 -1.459 0.614 -3.211 + 2142TIP3 OH212734 -0.675 -0.247 -3.201 + 2142TIP3 H112735 -0.651 -0.189 -3.127 + 2142TIP3 H212736 -0.612 -0.218 -3.269 + 2143TIP3 OH212737 -1.210 0.034 -3.213 + 2143TIP3 H112738 -1.198 -0.062 -3.205 + 2143TIP3 H212739 -1.221 0.044 -3.309 + 2144TIP3 OH212740 -1.912 -0.166 -3.506 + 2144TIP3 H112741 -1.900 -0.080 -3.550 + 2144TIP3 H212742 -1.951 -0.218 -3.579 + 2145TIP3 OH212743 -1.130 -0.152 -3.675 + 2145TIP3 H112744 -1.074 -0.194 -3.608 + 2145TIP3 H212745 -1.064 -0.106 -3.729 + 2146TIP3 OH212746 -2.243 0.111 -3.455 + 2146TIP3 H112747 -2.184 0.061 -3.396 + 2146TIP3 H212748 -2.237 0.058 -3.537 + 2147TIP3 OH212749 -1.705 0.246 -3.509 + 2147TIP3 H112750 -1.636 0.191 -3.469 + 2147TIP3 H212751 -1.757 0.179 -3.558 + 2148TIP3 OH212752 -0.602 -0.111 -2.952 + 2148TIP3 H112753 -0.663 -0.040 -2.978 + 2148TIP3 H212754 -0.618 -0.115 -2.857 + 2149TIP3 OH212755 -2.033 -0.288 -3.090 + 2149TIP3 H112756 -2.074 -0.235 -3.160 + 2149TIP3 H212757 -2.098 -0.275 -3.018 + 2150TIP3 OH212758 -1.283 0.691 -3.750 + 2150TIP3 H112759 -1.317 0.665 -3.836 + 2150TIP3 H212760 -1.331 0.774 -3.733 + 2151TIP3 OH212761 -1.739 0.502 -3.076 + 2151TIP3 H112762 -1.814 0.560 -3.051 + 2151TIP3 H212763 -1.679 0.564 -3.121 + 2152TIP3 OH212764 -0.945 -0.224 -3.470 + 2152TIP3 H112765 -0.987 -0.283 -3.405 + 2152TIP3 H212766 -0.894 -0.165 -3.412 + 2153TIP3 OH212767 -2.073 -0.082 -3.295 + 2153TIP3 H112768 -2.009 -0.025 -3.248 + 2153TIP3 H212769 -2.016 -0.119 -3.365 + 2154TIP3 OH212770 -1.940 0.689 -3.003 + 2154TIP3 H112771 -1.947 0.782 -3.033 + 2154TIP3 H212772 -2.027 0.679 -2.961 + 2155TIP3 OH212773 -2.309 0.659 -3.919 + 2155TIP3 H112774 -2.332 0.702 -4.004 + 2155TIP3 H212775 -2.296 0.734 -3.858 + 2156TIP3 OH212776 -0.965 0.804 -3.236 + 2156TIP3 H112777 -1.062 0.815 -3.236 + 2156TIP3 H212778 -0.937 0.889 -3.276 + 2157TIP3 OH212779 -0.933 -0.310 -3.085 + 2157TIP3 H112780 -1.010 -0.270 -3.130 + 2157TIP3 H212781 -0.860 -0.290 -3.148 + 2158TIP3 OH212782 -1.620 -0.537 -3.381 + 2158TIP3 H112783 -1.642 -0.632 -3.384 + 2158TIP3 H212784 -1.702 -0.499 -3.343 + 2159TIP3 OH212785 -1.137 0.999 -3.581 + 2159TIP3 H112786 -1.090 0.919 -3.612 + 2159TIP3 H212787 -1.067 1.067 -3.594 + 2160TIP3 OH212788 -0.991 0.786 -3.719 + 2160TIP3 H112789 -1.041 0.739 -3.788 + 2160TIP3 H212790 -0.996 0.721 -3.646 + 2161TIP3 OH212791 -0.840 0.670 -2.871 + 2161TIP3 H112792 -0.847 0.600 -2.939 + 2161TIP3 H212793 -0.821 0.749 -2.925 + 2162TIP3 OH212794 -1.406 0.355 -3.905 + 2162TIP3 H112795 -1.474 0.416 -3.940 + 2162TIP3 H212796 -1.334 0.364 -3.970 + 2163TIP3 OH212797 -1.389 0.180 -4.207 + 2163TIP3 H112798 -1.321 0.210 -4.144 + 2163TIP3 H212799 -1.335 0.118 -4.262 + 2164TIP3 OH212800 -0.659 0.284 -3.076 + 2164TIP3 H112801 -0.732 0.348 -3.066 + 2164TIP3 H212802 -0.613 0.319 -3.155 + 2165TIP3 OH212803 -1.058 0.357 -3.794 + 2165TIP3 H112804 -1.127 0.377 -3.727 + 2165TIP3 H212805 -0.999 0.299 -3.742 + 2166TIP3 OH212806 -1.074 0.211 -2.908 + 2166TIP3 H112807 -1.068 0.293 -2.857 + 2166TIP3 H212808 -1.140 0.238 -2.974 + 2167TIP3 OH212809 -1.897 0.435 -3.617 + 2167TIP3 H112810 -1.930 0.390 -3.698 + 2167TIP3 H212811 -1.835 0.369 -3.582 + 2168TIP3 OH212812 -1.760 0.777 -3.343 + 2168TIP3 H112813 -1.775 0.734 -3.429 + 2168TIP3 H212814 -1.682 0.728 -3.310 + 2169TIP3 OH212815 -1.840 0.315 -3.268 + 2169TIP3 H112816 -1.781 0.318 -3.346 + 2169TIP3 H212817 -1.799 0.381 -3.208 + 2170TIP3 OH212818 -1.248 0.871 -3.206 + 2170TIP3 H112819 -1.242 0.930 -3.130 + 2170TIP3 H212820 -1.269 0.785 -3.167 + 2171TIP3 OH212821 -1.749 0.756 -2.789 + 2171TIP3 H112822 -1.807 0.812 -2.735 + 2171TIP3 H212823 -1.812 0.720 -2.854 + 2172TIP3 OH212824 -1.151 0.303 -4.057 + 2172TIP3 H112825 -1.109 0.329 -3.972 + 2172TIP3 H212826 -1.090 0.345 -4.121 + 2173TIP3 OH212827 -2.066 0.391 -2.875 + 2173TIP3 H112828 -2.061 0.440 -2.792 + 2173TIP3 H212829 -2.161 0.369 -2.880 + 2174TIP3 OH212830 -1.419 0.962 -3.695 + 2174TIP3 H112831 -1.367 0.987 -3.619 + 2174TIP3 H212832 -1.465 1.043 -3.719 + 2175TIP3 OH212833 -1.947 0.969 -2.699 + 2175TIP3 H112834 -1.957 0.967 -2.796 + 2175TIP3 H212835 -2.035 0.939 -2.669 + 2176TIP3 OH212836 -0.809 -0.535 -4.078 + 2176TIP3 H112837 -0.904 -0.523 -4.055 + 2176TIP3 H212838 -0.784 -0.444 -4.100 + 2177TIP3 OH212839 -2.005 0.308 -3.863 + 2177TIP3 H112840 -2.031 0.383 -3.920 + 2177TIP3 H212841 -2.073 0.243 -3.886 + 2178TIP3 OH212842 -0.705 0.895 -4.242 + 2178TIP3 H112843 -0.672 0.983 -4.218 + 2178TIP3 H212844 -0.626 0.839 -4.239 + 2179TIP3 OH212845 -2.399 0.575 -2.990 + 2179TIP3 H112846 -2.445 0.571 -3.076 + 2179TIP3 H212847 -2.388 0.479 -2.971 + 2180TIP3 OH212848 -2.395 0.872 -3.297 + 2180TIP3 H112849 -2.306 0.835 -3.294 + 2180TIP3 H212850 -2.397 0.925 -3.217 + 2181TIP3 OH212851 -0.558 0.929 -2.722 + 2181TIP3 H112852 -0.567 0.834 -2.738 + 2181TIP3 H212853 -0.649 0.951 -2.691 + 2182TIP3 OH212854 -1.494 0.884 -2.826 + 2182TIP3 H112855 -1.490 0.955 -2.761 + 2182TIP3 H212856 -1.580 0.842 -2.806 + 2183TIP3 OH212857 -1.462 1.232 -3.846 + 2183TIP3 H112858 -1.462 1.242 -3.943 + 2183TIP3 H212859 -1.456 1.324 -3.815 + 2184TIP3 OH212860 -2.085 1.147 -3.680 + 2184TIP3 H112861 -2.066 1.102 -3.595 + 2184TIP3 H212862 -2.166 1.102 -3.705 + 2185TIP3 OH212863 -1.137 1.189 -4.146 + 2185TIP3 H112864 -1.091 1.131 -4.210 + 2185TIP3 H212865 -1.129 1.137 -4.065 + 2186TIP3 OH212866 -1.189 1.124 -3.860 + 2186TIP3 H112867 -1.283 1.136 -3.841 + 2186TIP3 H212868 -1.167 1.051 -3.799 + 2187TIP3 OH212869 -0.878 0.068 -2.674 + 2187TIP3 H112870 -0.930 0.103 -2.747 + 2187TIP3 H212871 -0.874 -0.027 -2.695 + 2188TIP3 OH212872 -2.182 0.732 -2.863 + 2188TIP3 H112873 -2.153 0.682 -2.784 + 2188TIP3 H212874 -2.255 0.677 -2.897 + 2189TIP3 OH212875 -1.862 -0.422 -3.289 + 2189TIP3 H112876 -1.945 -0.429 -3.339 + 2189TIP3 H212877 -1.885 -0.351 -3.228 + 2190TIP3 OH212878 -1.424 -0.467 -2.927 + 2190TIP3 H112879 -1.372 -0.516 -2.861 + 2190TIP3 H212880 -1.515 -0.498 -2.911 + 2191TIP3 OH212881 -1.110 -0.085 -2.873 + 2191TIP3 H112882 -1.169 -0.102 -2.798 + 2191TIP3 H212883 -1.117 0.012 -2.885 + 2192TIP3 OH212884 -0.926 0.383 -4.252 + 2192TIP3 H112885 -0.976 0.369 -4.334 + 2192TIP3 H212886 -0.897 0.474 -4.266 + 2193TIP3 OH212887 -1.442 -0.226 -4.216 + 2193TIP3 H112888 -1.497 -0.222 -4.136 + 2193TIP3 H212889 -1.487 -0.295 -4.266 + 2194TIP3 OH212890 -1.876 0.056 -3.148 + 2194TIP3 H112891 -1.934 0.065 -3.071 + 2194TIP3 H212892 -1.871 0.147 -3.183 + 2195TIP3 OH212893 -1.882 0.065 -3.661 + 2195TIP3 H112894 -1.978 0.053 -3.675 + 2195TIP3 H212895 -1.848 0.043 -3.750 + 2196TIP3 OH212896 -1.314 0.118 -3.786 + 2196TIP3 H112897 -1.355 0.201 -3.818 + 2196TIP3 H212898 -1.250 0.098 -3.857 + 2197TIP3 OH212899 -1.402 0.140 -2.647 + 2197TIP3 H112900 -1.453 0.065 -2.610 + 2197TIP3 H212901 -1.316 0.127 -2.603 + 2198TIP3 OH212902 -1.235 0.059 -3.506 + 2198TIP3 H112903 -1.263 0.116 -3.580 + 2198TIP3 H212904 -1.215 -0.023 -3.556 + 2199TIP3 OH212905 -2.138 0.072 -2.966 + 2199TIP3 H112906 -2.118 0.102 -2.876 + 2199TIP3 H212907 -2.178 -0.014 -2.948 + 2200TIP3 OH212908 -1.766 -0.187 -4.313 + 2200TIP3 H112909 -1.802 -0.213 -4.226 + 2200TIP3 H212910 -1.842 -0.136 -4.349 + 2201TIP3 OH212911 -2.453 -0.176 -3.604 + 2201TIP3 H112912 -2.396 -0.184 -3.525 + 2201TIP3 H212913 -2.404 -0.223 -3.673 + 2202TIP3 OH212914 -2.300 -0.138 -4.039 + 2202TIP3 H112915 -2.244 -0.088 -4.102 + 2202TIP3 H212916 -2.368 -0.071 -4.017 + 2203TIP3 OH212917 -1.324 0.228 -3.057 + 2203TIP3 H112918 -1.281 0.155 -3.108 + 2203TIP3 H212919 -1.360 0.178 -2.982 + 2204TIP3 OH212920 -1.605 -0.178 -3.558 + 2204TIP3 H112921 -1.700 -0.181 -3.535 + 2204TIP3 H212922 -1.564 -0.197 -3.472 + 2205TIP3 OH212923 -2.145 -0.054 -3.692 + 2205TIP3 H112924 -2.230 -0.029 -3.733 + 2205TIP3 H212925 -2.119 -0.135 -3.741 + 2206TIP3 OH212926 -1.787 -0.017 -3.923 + 2206TIP3 H112927 -1.690 -0.010 -3.916 + 2206TIP3 H212928 -1.810 0.043 -3.996 + 2207TIP3 OH212929 -1.166 -0.263 -3.257 + 2207TIP3 H112930 -1.228 -0.263 -3.181 + 2207TIP3 H212931 -1.225 -0.297 -3.326 + 2208TIP3 OH212932 -1.929 0.100 -4.159 + 2208TIP3 H112933 -1.991 0.048 -4.213 + 2208TIP3 H212934 -1.854 0.113 -4.218 + 2209TIP3 OH212935 -0.871 1.321 -2.589 + 2209TIP3 H112936 -0.840 1.358 -2.673 + 2209TIP3 H212937 -0.797 1.343 -2.530 + 2210TIP3 OH212938 -2.071 0.583 -2.644 + 2210TIP3 H112939 -2.008 0.583 -2.569 + 2210TIP3 H212940 -2.154 0.569 -2.595 + 2211TIP3 OH212941 -1.503 0.078 -3.375 + 2211TIP3 H112942 -1.430 0.032 -3.420 + 2211TIP3 H212943 -1.521 0.017 -3.300 + 2212TIP3 OH212944 -1.972 -0.282 -3.765 + 2212TIP3 H112945 -2.028 -0.359 -3.746 + 2212TIP3 H212946 -1.889 -0.323 -3.793 + 2213TIP3 OH212947 -1.605 -0.075 -3.152 + 2213TIP3 H112948 -1.684 -0.019 -3.147 + 2213TIP3 H212949 -1.557 -0.052 -3.070 + 2214TIP3 OH212950 -1.592 0.562 -3.961 + 2214TIP3 H112951 -1.668 0.511 -3.995 + 2214TIP3 H212952 -1.611 0.566 -3.864 + 2215TIP3 OH212953 -0.870 0.479 -3.087 + 2215TIP3 H112954 -0.820 0.532 -3.152 + 2215TIP3 H212955 -0.955 0.466 -3.132 + 2216TIP3 OH212956 -1.176 -0.160 -4.185 + 2216TIP3 H112957 -1.274 -0.164 -4.185 + 2216TIP3 H212958 -1.155 -0.085 -4.126 + 2217TIP3 OH212959 -1.425 0.575 -2.829 + 2217TIP3 H112960 -1.455 0.529 -2.749 + 2217TIP3 H212961 -1.466 0.662 -2.820 + 2218TIP3 OH212962 -1.115 0.024 -3.988 + 2218TIP3 H112963 -1.029 0.006 -3.946 + 2218TIP3 H212964 -1.100 0.111 -4.029 + 2219TIP3 OH212965 -2.075 0.503 -3.377 + 2219TIP3 H112966 -2.022 0.488 -3.457 + 2219TIP3 H212967 -2.071 0.417 -3.333 + 2220TIP3 OH212968 -1.348 0.696 -4.069 + 2220TIP3 H112969 -1.377 0.784 -4.037 + 2220TIP3 H212970 -1.425 0.642 -4.042 + 2221TIP3 OH212971 -2.348 0.326 -2.852 + 2221TIP3 H112972 -2.341 0.282 -2.765 + 2221TIP3 H212973 -2.420 0.275 -2.894 + 2222TIP3 OH212974 -1.653 0.285 -2.656 + 2222TIP3 H112975 -1.689 0.252 -2.740 + 2222TIP3 H212976 -1.562 0.249 -2.661 + 2223TIP3 OH212977 -1.201 0.836 -2.885 + 2223TIP3 H112978 -1.298 0.836 -2.886 + 2223TIP3 H212979 -1.182 0.843 -2.790 + 2224TIP3 OH212980 -0.642 0.033 -3.999 + 2224TIP3 H112981 -0.706 0.015 -4.071 + 2224TIP3 H212982 -0.632 0.128 -4.016 + 2225TIP3 OH212983 -0.604 0.636 -2.727 + 2225TIP3 H112984 -0.699 0.653 -2.744 + 2225TIP3 H212985 -0.572 0.613 -2.816 + 2226TIP3 OH212986 -0.823 0.889 -3.990 + 2226TIP3 H112987 -0.849 0.809 -3.942 + 2226TIP3 H212988 -0.787 0.854 -4.073 + 2227TIP3 OH212989 -1.104 0.423 -3.258 + 2227TIP3 H112990 -1.197 0.404 -3.280 + 2227TIP3 H212991 -1.060 0.349 -3.305 + 2228TIP3 OH212992 -1.840 0.829 -3.653 + 2228TIP3 H112993 -1.799 0.916 -3.666 + 2228TIP3 H212994 -1.932 0.847 -3.676 + 2229TIP3 OH212995 -2.233 0.320 -4.200 + 2229TIP3 H112996 -2.179 0.386 -4.151 + 2229TIP3 H212997 -2.323 0.340 -4.168 + 2230TIP3 OH212998 -1.657 0.599 -3.690 + 2230TIP3 H112999 -1.690 0.689 -3.675 + 2230TIP3 H213000 -1.727 0.547 -3.648 + 2231TIP3 OH213001 -1.639 1.022 -3.052 + 2231TIP3 H113002 -1.582 1.094 -3.085 + 2231TIP3 H213003 -1.577 0.973 -2.996 + 2232TIP3 OH213004 -1.796 1.120 -3.733 + 2232TIP3 H113005 -1.892 1.133 -3.724 + 2232TIP3 H213006 -1.761 1.207 -3.708 + 2233TIP3 OH213007 -1.299 0.602 -3.097 + 2233TIP3 H113008 -1.330 0.572 -3.010 + 2233TIP3 H213009 -1.227 0.539 -3.116 + 2234TIP3 OH213010 -1.089 0.716 -4.196 + 2234TIP3 H113011 -1.036 0.678 -4.124 + 2234TIP3 H213012 -1.177 0.713 -4.155 + 2235TIP3 OH213013 -1.010 1.062 -2.853 + 2235TIP3 H113014 -1.083 1.013 -2.895 + 2235TIP3 H213015 -1.000 1.139 -2.913 + 2236TIP3 OH213016 -0.591 1.171 -4.139 + 2236TIP3 H113017 -0.524 1.242 -4.145 + 2236TIP3 H213018 -0.673 1.225 -4.131 + 2237TIP3 OH213019 -2.220 -0.209 -2.894 + 2237TIP3 H113020 -2.311 -0.178 -2.911 + 2237TIP3 H213021 -2.236 -0.293 -2.847 + 2238TIP3 OH213022 -0.985 0.588 -3.967 + 2238TIP3 H113023 -1.012 0.517 -3.905 + 2238TIP3 H213024 -0.888 0.585 -3.959 + 2239TIP3 OH213025 -2.245 0.969 -3.050 + 2239TIP3 H113026 -2.218 0.877 -3.035 + 2239TIP3 H213027 -2.222 1.007 -2.965 + 2240TIP3 OH213028 -1.635 0.832 -4.326 + 2240TIP3 H113029 -1.596 0.748 -4.355 + 2240TIP3 H213030 -1.691 0.802 -4.251 + 2241TIP3 OH213031 -1.781 0.787 -4.074 + 2241TIP3 H113032 -1.727 0.733 -4.014 + 2241TIP3 H213033 -1.757 0.878 -4.047 + 2242TIP3 OH213034 -2.092 0.523 -4.037 + 2242TIP3 H113035 -2.168 0.564 -3.989 + 2242TIP3 H213036 -2.045 0.603 -4.067 + 2243TIP3 OH213037 -1.322 -0.224 -3.037 + 2243TIP3 H113038 -1.263 -0.196 -2.966 + 2243TIP3 H213039 -1.373 -0.297 -2.995 + 2244TIP3 OH213040 -1.263 -0.269 -3.921 + 2244TIP3 H113041 -1.233 -0.218 -3.998 + 2244TIP3 H213042 -1.214 -0.227 -3.849 + 2245TIP3 OH213043 -1.483 0.946 -4.027 + 2245TIP3 H113044 -1.561 0.998 -4.003 + 2245TIP3 H213045 -1.431 1.011 -4.076 + 2246TIP3 OH213046 -1.520 -0.076 -3.815 + 2246TIP3 H113047 -1.441 -0.020 -3.800 + 2246TIP3 H213048 -1.549 -0.095 -3.724 + 2247TIP3 OH213049 -1.478 0.013 -2.901 + 2247TIP3 H113050 -1.477 0.063 -2.817 + 2247TIP3 H213051 -1.429 -0.066 -2.875 + 2248TIP3 OH213052 -1.457 -0.376 -3.724 + 2248TIP3 H113053 -1.477 -0.308 -3.656 + 2248TIP3 H213054 -1.386 -0.331 -3.774 + 2249TIP3 OH213055 -1.763 1.065 -4.025 + 2249TIP3 H113056 -1.759 1.151 -4.073 + 2249TIP3 H213057 -1.776 1.093 -3.932 + 2250TIP3 OH213058 -1.885 -0.269 -4.081 + 2250TIP3 H113059 -1.894 -0.199 -4.013 + 2250TIP3 H213060 -1.811 -0.321 -4.044 + 2251TIP3 OH213061 -0.856 -0.185 -2.811 + 2251TIP3 H113062 -0.952 -0.173 -2.826 + 2251TIP3 H213063 -0.830 -0.210 -2.901 + 2252TIP3 OH213064 -1.003 0.197 -3.409 + 2252TIP3 H113065 -1.086 0.151 -3.434 + 2252TIP3 H213066 -0.955 0.126 -3.361 + 2253TIP3 OH213067 -2.051 0.823 -4.158 + 2253TIP3 H113068 -1.968 0.847 -4.114 + 2253TIP3 H213069 -2.016 0.769 -4.231 + 2254TIP3 OH213070 -2.225 0.038 -4.258 + 2254TIP3 H113071 -2.213 0.133 -4.239 + 2254TIP3 H213072 -2.317 0.036 -4.289 + 2255TIP3 OH213073 -0.905 1.085 -3.267 + 2255TIP3 H113074 -0.918 1.166 -3.320 + 2255TIP3 H213075 -0.811 1.095 -3.244 + 2256TIP3 OH213076 -2.137 -0.469 -3.371 + 2256TIP3 H113077 -2.159 -0.469 -3.467 + 2256TIP3 H213078 -2.175 -0.553 -3.340 + 2257TIP3 OH213079 -2.249 0.892 -3.742 + 2257TIP3 H113080 -2.334 0.936 -3.729 + 2257TIP3 H213081 -2.214 0.934 -3.821 + 2258TIP3 OH213082 -2.312 1.173 -2.629 + 2258TIP3 H113083 -2.254 1.142 -2.557 + 2258TIP3 H213084 -2.350 1.087 -2.659 + 2259TIP3 OH213085 -1.827 1.085 -2.461 + 2259TIP3 H113086 -1.772 1.010 -2.434 + 2259TIP3 H213087 -1.868 1.049 -2.542 + 2260TIP3 OH213088 -1.421 1.015 -4.332 + 2260TIP3 H113089 -1.501 0.959 -4.326 + 2260TIP3 H213090 -1.354 0.948 -4.351 + 2261TIP3 OH213091 -1.199 0.911 -2.581 + 2261TIP3 H113092 -1.233 0.825 -2.549 + 2261TIP3 H213093 -1.120 0.922 -2.524 + 2262TIP3 OH213094 -1.026 0.982 -4.285 + 2262TIP3 H113095 -0.980 0.911 -4.238 + 2262TIP3 H213096 -0.954 1.038 -4.321 + 2263TIP3 OH213097 -2.313 0.546 -2.523 + 2263TIP3 H113098 -2.308 0.449 -2.537 + 2263TIP3 H213099 -2.393 0.568 -2.573 + 2264TIP3 OH213100 -1.888 0.597 -4.306 + 2264TIP3 H113101 -1.878 0.525 -4.243 + 2264TIP3 H213102 -1.821 0.575 -4.373 + 2265TIP3 OH213103 -1.652 0.559 -2.584 + 2265TIP3 H113104 -1.684 0.583 -2.672 + 2265TIP3 H213105 -1.642 0.461 -2.592 + 2266TIP3 OH213106 -1.360 0.696 -4.348 + 2266TIP3 H113107 -1.342 0.709 -4.253 + 2266TIP3 H213108 -1.294 0.630 -4.372 + 2267TIP3 OH213109 -1.117 0.516 -2.843 + 2267TIP3 H113110 -1.037 0.568 -2.862 + 2267TIP3 H213111 -1.187 0.582 -2.846 + 2268TIP3 OH213112 -2.233 0.253 -2.596 + 2268TIP3 H113113 -2.169 0.179 -2.596 + 2268TIP3 H213114 -2.239 0.268 -2.500 + 2269TIP3 OH213115 -1.786 0.386 -4.088 + 2269TIP3 H113116 -1.849 0.341 -4.030 + 2269TIP3 H213117 -1.752 0.313 -4.143 + 2270TIP3 OH213118 -1.863 0.162 -2.855 + 2270TIP3 H113119 -1.917 0.240 -2.834 + 2270TIP3 H213120 -1.799 0.199 -2.918 + 2271TIP3 OH213121 -1.668 0.199 -4.276 + 2271TIP3 H113122 -1.663 0.171 -4.369 + 2271TIP3 H213123 -1.573 0.196 -4.251 + 2272TIP3 OH213124 -1.334 0.438 -2.503 + 2272TIP3 H113125 -1.244 0.413 -2.530 + 2272TIP3 H213126 -1.362 0.358 -2.456 + 2273TIP3 OH213127 -1.803 -0.105 -2.741 + 2273TIP3 H113128 -1.800 -0.173 -2.811 + 2273TIP3 H213129 -1.828 -0.025 -2.792 + 2274TIP3 OH213130 -1.771 -0.262 -2.997 + 2274TIP3 H113131 -1.721 -0.209 -3.062 + 2274TIP3 H213132 -1.863 -0.258 -3.032 + 2275TIP3 OH213133 -1.616 0.285 -2.957 + 2275TIP3 H113134 -1.533 0.274 -3.005 + 2275TIP3 H213135 -1.647 0.371 -2.989 + 2276TIP3 OH213136 -1.158 0.072 -2.474 + 2276TIP3 H113137 -1.135 -0.022 -2.467 + 2276TIP3 H213138 -1.071 0.112 -2.482 + 2277TIP3 OH213139 -1.062 0.357 -2.625 + 2277TIP3 H113140 -1.096 0.417 -2.695 + 2277TIP3 H213141 -0.973 0.339 -2.660 + 2278TIP3 OH213142 -1.980 0.080 -2.556 + 2278TIP3 H113143 -2.037 0.001 -2.551 + 2278TIP3 H213144 -1.902 0.045 -2.603 + 2279TIP3 OH213145 -1.699 -0.528 -2.962 + 2279TIP3 H113146 -1.717 -0.433 -2.977 + 2279TIP3 H213147 -1.770 -0.569 -3.015 + 2280TIP3 OH213148 -1.575 -0.069 -2.582 + 2280TIP3 H113149 -1.607 -0.094 -2.494 + 2280TIP3 H213150 -1.654 -0.090 -2.635 + 2281TIP3 OH213151 -1.319 -0.169 -2.697 + 2281TIP3 H113152 -1.407 -0.163 -2.654 + 2281TIP3 H213153 -1.272 -0.228 -2.635 + 2282TIP3 OH213154 -1.141 -0.310 -2.512 + 2282TIP3 H113155 -1.151 -0.407 -2.501 + 2282TIP3 H213156 -1.155 -0.277 -2.421 + 2283TIP3 OH213157 -2.116 -0.178 -2.576 + 2283TIP3 H113158 -2.127 -0.250 -2.640 + 2283TIP3 H213159 -2.139 -0.223 -2.492 + 2284TIP3 OH213160 -1.716 -0.581 -2.680 + 2284TIP3 H113161 -1.656 -0.656 -2.674 + 2284TIP3 H213162 -1.718 -0.564 -2.776 + 2285TIP3 OH213163 -1.618 -0.391 -2.500 + 2285TIP3 H113164 -1.653 -0.451 -2.568 + 2285TIP3 H213165 -1.689 -0.326 -2.489 + 2286TIP3 OH213166 -1.708 1.312 -4.171 + 2286TIP3 H113167 -1.612 1.326 -4.162 + 2286TIP3 H213168 -1.732 1.372 -4.243 + 2287TIP3 OH213169 -2.323 0.722 -4.195 + 2287TIP3 H113170 -2.231 0.753 -4.200 + 2287TIP3 H213171 -2.331 0.664 -4.273 + 2288TIP3 OH213172 -2.422 1.270 -3.719 + 2288TIP3 H113173 -2.494 1.233 -3.775 + 2288TIP3 H213174 -2.414 1.202 -3.650 + 2289TIP3 OH213175 -2.388 1.075 -3.519 + 2289TIP3 H113176 -2.412 0.985 -3.490 + 2289TIP3 H213177 -2.348 1.107 -3.436 + 2290TIP3 OH213178 -0.631 1.204 -3.218 + 2290TIP3 H113179 -0.612 1.195 -3.124 + 2290TIP3 H213180 -0.544 1.228 -3.253 + 2291TIP3 OH213181 -0.641 1.144 -2.931 + 2291TIP3 H113182 -0.692 1.069 -2.967 + 2291TIP3 H213183 -0.585 1.097 -2.867 + 2292TIP3 OH213184 -0.842 0.688 -2.506 + 2292TIP3 H113185 -0.924 0.683 -2.454 + 2292TIP3 H213186 -0.794 0.762 -2.467 + 2293TIP3 OH213187 -0.700 0.569 -3.930 + 2293TIP3 H113188 -0.611 0.605 -3.916 + 2293TIP3 H213189 -0.705 0.506 -3.856 + 2294TIP3 OH213190 -0.655 0.370 -3.732 + 2294TIP3 H113191 -0.722 0.315 -3.687 + 2294TIP3 H213192 -0.587 0.383 -3.663 + 2295TIP3 OH213193 -0.683 0.623 -3.235 + 2295TIP3 H113194 -0.620 0.572 -3.289 + 2295TIP3 H213195 -0.666 0.714 -3.266 + 2296TIP3 OH213196 -0.812 0.920 -3.010 + 2296TIP3 H113197 -0.886 0.951 -2.956 + 2296TIP3 H213198 -0.857 0.880 -3.086 + 2297TIP3 OH213199 -0.624 0.340 -4.109 + 2297TIP3 H113200 -0.690 0.365 -4.175 + 2297TIP3 H213201 -0.645 0.403 -4.039 + 2298TIP3 OH213202 -0.803 0.077 -4.210 + 2298TIP3 H113203 -0.780 0.149 -4.272 + 2298TIP3 H213204 -0.775 -0.001 -4.259 + 2299TIP3 OH213205 -0.862 0.185 -3.650 + 2299TIP3 H113206 -0.870 0.090 -3.665 + 2299TIP3 H213207 -0.899 0.195 -3.560 + 2300TIP3 OH213208 -2.378 0.413 -3.281 + 2300TIP3 H113209 -2.352 0.413 -3.375 + 2300TIP3 H213210 -2.293 0.387 -3.239 + 2301TIP3 OH213211 -0.801 0.380 -2.744 + 2301TIP3 H113212 -0.732 0.316 -2.716 + 2301TIP3 H213213 -0.754 0.464 -2.741 + 2302TIP3 OH213214 -0.645 0.195 -2.614 + 2302TIP3 H113215 -0.724 0.139 -2.632 + 2302TIP3 H213216 -0.574 0.128 -2.615 + 2303TIP3 OH213217 -0.882 -0.223 -4.324 + 2303TIP3 H113218 -0.823 -0.268 -4.262 + 2303TIP3 H213219 -0.964 -0.276 -4.320 + 2304TIP3 OH213220 -0.882 -0.062 -3.836 + 2304TIP3 H113221 -0.855 -0.156 -3.829 + 2304TIP3 H213222 -0.800 -0.023 -3.873 + 2305TIP3 OH213223 -0.851 -0.003 -3.289 + 2305TIP3 H113224 -0.753 0.006 -3.290 + 2305TIP3 H213225 -0.866 -0.001 -3.193 + 2306TIP3 OH213226 -0.836 0.066 -3.010 + 2306TIP3 H113227 -0.920 0.104 -2.978 + 2306TIP3 H213228 -0.782 0.146 -3.026 + 2307TIP3 OH213229 -2.381 -0.055 -2.642 + 2307TIP3 H113230 -2.290 -0.088 -2.630 + 2307TIP3 H213231 -2.434 -0.134 -2.624 + 2308TIP3 OH213232 -0.571 -0.523 -2.476 + 2308TIP3 H113233 -0.539 -0.588 -2.541 + 2308TIP3 H213234 -0.575 -0.441 -2.529 + 2309TIP3 OH213235 -0.829 -0.338 -3.831 + 2309TIP3 H113236 -0.816 -0.374 -3.742 + 2309TIP3 H213237 -0.905 -0.391 -3.862 + 2310TIP3 OH213238 -2.307 -0.224 -3.365 + 2310TIP3 H113239 -2.263 -0.309 -3.350 + 2310TIP3 H213240 -2.242 -0.163 -3.323 + 2311TIP3 OH213241 -2.451 0.043 -3.253 + 2311TIP3 H113242 -2.397 0.043 -3.334 + 2311TIP3 H213243 -2.419 0.121 -3.208 + 2312TIP3 OH213244 -0.641 -0.316 -2.652 + 2312TIP3 H113245 -0.727 -0.272 -2.643 + 2312TIP3 H213246 -0.656 -0.368 -2.733 + 2313TIP3 OH213247 -0.627 -0.299 -4.176 + 2313TIP3 H113248 -0.600 -0.371 -4.234 + 2313TIP3 H213249 -0.544 -0.248 -4.168 + 2314TIP3 OH213250 -2.404 -0.324 -3.854 + 2314TIP3 H113251 -2.500 -0.320 -3.870 + 2314TIP3 H213252 -2.368 -0.262 -3.920 + 2315TIP3 OH213253 -0.942 1.201 -3.641 + 2315TIP3 H113254 -0.896 1.177 -3.723 + 2315TIP3 H213255 -0.871 1.240 -3.589 + 2316TIP3 OH213256 -2.404 -0.441 -3.038 + 2316TIP3 H113257 -2.472 -0.454 -2.970 + 2316TIP3 H213258 -2.451 -0.381 -3.099 + 2317TIP3 OH213259 -2.202 0.889 -2.562 + 2317TIP3 H113260 -2.266 0.867 -2.631 + 2317TIP3 H213261 -2.249 0.862 -2.482 + 2318TIP3 OH213262 -1.918 0.975 -3.000 + 2318TIP3 H113263 -1.946 1.061 -3.034 + 2318TIP3 H213264 -1.822 0.981 -3.018 + 2319TIP3 OH213265 -1.287 1.227 -2.748 + 2319TIP3 H113266 -1.244 1.164 -2.809 + 2319TIP3 H213267 -1.210 1.259 -2.699 + 2320TIP3 OH213268 -0.753 -0.490 -2.857 + 2320TIP3 H113269 -0.835 -0.471 -2.906 + 2320TIP3 H213270 -0.732 -0.580 -2.888 + 2321TIP3 OH213271 -2.176 1.270 -2.966 + 2321TIP3 H113272 -2.236 1.332 -3.012 + 2321TIP3 H213273 -2.213 1.271 -2.878 + 2322TIP3 OH213274 -1.920 1.250 -3.102 + 2322TIP3 H113275 -2.007 1.268 -3.062 + 2322TIP3 H213276 -1.916 1.317 -3.174 + 2323TIP3 OH213277 -1.462 1.246 -3.154 + 2323TIP3 H113278 -1.497 1.289 -3.233 + 2323TIP3 H213279 -1.447 1.323 -3.096 + 2324TIP3 OH213280 -1.227 1.129 -3.047 + 2324TIP3 H113281 -1.308 1.154 -3.096 + 2324TIP3 H213282 -1.164 1.197 -3.076 + 2325TIP3 OH213283 -0.972 1.293 -3.046 + 2325TIP3 H113284 -0.972 1.387 -3.071 + 2325TIP3 H213285 -0.940 1.253 -3.128 + 2326TIP3 OH213286 -2.221 1.148 -3.271 + 2326TIP3 H113287 -2.223 1.098 -3.187 + 2326TIP3 H213288 -2.146 1.103 -3.316 + 2327TIP3 OH213289 -2.020 1.024 -3.427 + 2327TIP3 H113290 -2.036 0.931 -3.402 + 2327TIP3 H213291 -1.928 1.037 -3.397 + 2328TIP3 OH213292 -1.743 1.070 -3.340 + 2328TIP3 H113293 -1.725 0.976 -3.362 + 2328TIP3 H213294 -1.738 1.066 -3.243 + 2329TIP3 OH213295 -1.411 -0.341 -3.410 + 2329TIP3 H113296 -1.480 -0.408 -3.394 + 2329TIP3 H213297 -1.350 -0.388 -3.469 + 2330TIP3 OH213298 -0.916 -0.540 -3.363 + 2330TIP3 H113299 -0.840 -0.494 -3.403 + 2330TIP3 H213300 -0.991 -0.509 -3.417 + 2331TIP3 OH213301 -0.709 -0.429 -3.578 + 2331TIP3 H113302 -0.636 -0.470 -3.627 + 2331TIP3 H213303 -0.677 -0.337 -3.567 + 2332TIP3 OH213304 -2.174 -0.469 -3.655 + 2332TIP3 H113305 -2.261 -0.482 -3.698 + 2332TIP3 H213306 -2.133 -0.556 -3.668 + 2333TIP3 OH213307 -2.299 -0.514 -4.082 + 2333TIP3 H113308 -2.239 -0.449 -4.126 + 2333TIP3 H213309 -2.331 -0.461 -4.007 + 2334TIP3 OH213310 -1.729 -0.487 -3.666 + 2334TIP3 H113311 -1.637 -0.457 -3.678 + 2334TIP3 H213312 -1.733 -0.495 -3.570 + 2335TIP3 OH213313 -1.169 -0.483 -3.524 + 2335TIP3 H113314 -1.144 -0.499 -3.616 + 2335TIP3 H213315 -1.208 -0.569 -3.499 + 2336TIP3 OH213316 -1.063 -0.484 -3.922 + 2336TIP3 H113317 -1.143 -0.436 -3.950 + 2336TIP3 H213318 -1.097 -0.576 -3.917 + 2337TIP3 OH213319 -2.290 1.075 -3.963 + 2337TIP3 H113320 -2.359 1.072 -4.031 + 2337TIP3 H213321 -2.288 1.169 -3.943 + 2338TIP3 OH213322 -2.129 -0.343 -4.231 + 2338TIP3 H113323 -2.072 -0.401 -4.282 + 2338TIP3 H213324 -2.064 -0.292 -4.180 + 2339TIP3 OH213325 -1.617 -0.325 -3.960 + 2339TIP3 H113326 -1.578 -0.377 -3.888 + 2339TIP3 H213327 -1.595 -0.236 -3.928 + 2340TIP3 OH213328 -1.410 1.240 -4.147 + 2340TIP3 H113329 -1.313 1.249 -4.152 + 2340TIP3 H213330 -1.423 1.177 -4.221 + 2341TIP3 OH213331 -0.756 1.160 -3.880 + 2341TIP3 H113332 -0.779 1.075 -3.923 + 2341TIP3 H213333 -0.767 1.223 -3.953 + 2342TIP3 OH213334 -2.195 -0.446 -2.704 + 2342TIP3 H113335 -2.238 -0.524 -2.664 + 2342TIP3 H213336 -2.104 -0.457 -2.672 + 2343TIP3 OH213337 -1.957 -0.507 -2.526 + 2343TIP3 H113338 -1.876 -0.544 -2.566 + 2343TIP3 H213339 -1.994 -0.585 -2.483 + 2344TIP3 OH213340 -2.088 1.183 -4.233 + 2344TIP3 H113341 -2.130 1.206 -4.149 + 2344TIP3 H213342 -2.025 1.114 -4.209 + 2345TIP3 OH213343 -1.145 -0.594 -2.511 + 2345TIP3 H113344 -1.145 -0.635 -2.422 + 2345TIP3 H213345 -1.050 -0.598 -2.534 + 2346TIP3 OH213346 -0.810 1.037 -2.641 + 2346TIP3 H113347 -0.884 1.017 -2.701 + 2346TIP3 H213348 -0.827 1.131 -2.622 + 2347TIP3 OH213349 0.611 0.404 -3.627 + 2347TIP3 H113350 0.611 0.501 -3.617 + 2347TIP3 H213351 0.534 0.390 -3.684 + 2348TIP3 OH213352 0.494 0.350 -3.319 + 2348TIP3 H113353 0.495 0.293 -3.240 + 2348TIP3 H213354 0.470 0.286 -3.388 + 2349TIP3 OH213355 -0.256 0.308 -3.153 + 2349TIP3 H113356 -0.259 0.232 -3.092 + 2349TIP3 H213357 -0.186 0.361 -3.112 + 2350TIP3 OH213358 0.863 0.623 -3.488 + 2350TIP3 H113359 0.827 0.551 -3.435 + 2350TIP3 H213360 0.894 0.683 -3.419 + 2351TIP3 OH213361 -0.191 0.772 -3.305 + 2351TIP3 H113362 -0.215 0.680 -3.329 + 2351TIP3 H213363 -0.099 0.758 -3.278 + 2352TIP3 OH213364 -0.489 0.113 -3.766 + 2352TIP3 H113365 -0.533 0.199 -3.752 + 2352TIP3 H213366 -0.561 0.062 -3.804 + 2353TIP3 OH213367 -0.410 0.357 -3.579 + 2353TIP3 H113368 -0.397 0.274 -3.529 + 2353TIP3 H213369 -0.325 0.366 -3.623 + 2354TIP3 OH213370 0.573 1.161 -3.431 + 2354TIP3 H113371 0.629 1.088 -3.464 + 2354TIP3 H213372 0.541 1.125 -3.347 + 2355TIP3 OH213373 0.346 0.601 -3.265 + 2355TIP3 H113374 0.377 0.527 -3.320 + 2355TIP3 H213375 0.426 0.615 -3.211 + 2356TIP3 OH213376 1.211 -0.248 -3.200 + 2356TIP3 H113377 1.236 -0.188 -3.128 + 2356TIP3 H213378 1.273 -0.219 -3.270 + 2357TIP3 OH213379 0.676 0.034 -3.213 + 2357TIP3 H113380 0.688 -0.063 -3.205 + 2357TIP3 H213381 0.666 0.044 -3.309 + 2358TIP3 OH213382 -0.028 -0.166 -3.505 + 2358TIP3 H113383 -0.014 -0.080 -3.550 + 2358TIP3 H213384 -0.065 -0.218 -3.579 + 2359TIP3 OH213385 0.755 -0.150 -3.674 + 2359TIP3 H113386 0.813 -0.194 -3.608 + 2359TIP3 H213387 0.822 -0.107 -3.730 + 2360TIP3 OH213388 -0.358 0.108 -3.454 + 2360TIP3 H113389 -0.296 0.061 -3.396 + 2360TIP3 H213390 -0.350 0.057 -3.536 + 2361TIP3 OH213391 0.180 0.246 -3.509 + 2361TIP3 H113392 0.250 0.192 -3.469 + 2361TIP3 H213393 0.129 0.179 -3.557 + 2362TIP3 OH213394 1.284 -0.112 -2.951 + 2362TIP3 H113395 1.224 -0.040 -2.978 + 2362TIP3 H213396 1.265 -0.117 -2.857 + 2363TIP3 OH213397 -0.148 -0.289 -3.091 + 2363TIP3 H113398 -0.189 -0.235 -3.160 + 2363TIP3 H213399 -0.213 -0.276 -3.018 + 2364TIP3 OH213400 0.598 0.688 -3.747 + 2364TIP3 H113401 0.573 0.668 -3.838 + 2364TIP3 H213402 0.555 0.773 -3.732 + 2365TIP3 OH213403 0.146 0.502 -3.077 + 2365TIP3 H113404 0.071 0.560 -3.051 + 2365TIP3 H213405 0.207 0.565 -3.121 + 2366TIP3 OH213406 0.940 -0.224 -3.470 + 2366TIP3 H113407 0.900 -0.284 -3.405 + 2366TIP3 H213408 0.992 -0.165 -3.413 + 2367TIP3 OH213409 -0.188 -0.080 -3.295 + 2367TIP3 H113410 -0.123 -0.024 -3.247 + 2367TIP3 H213411 -0.130 -0.118 -3.364 + 2368TIP3 OH213412 -0.056 0.689 -3.006 + 2368TIP3 H113413 -0.061 0.783 -3.032 + 2368TIP3 H213414 -0.142 0.679 -2.960 + 2369TIP3 OH213415 -0.422 0.659 -3.919 + 2369TIP3 H113416 -0.447 0.703 -4.003 + 2369TIP3 H213417 -0.409 0.734 -3.857 + 2370TIP3 OH213418 0.922 0.805 -3.234 + 2370TIP3 H113419 0.825 0.816 -3.234 + 2370TIP3 H213420 0.949 0.889 -3.275 + 2371TIP3 OH213421 0.953 -0.307 -3.085 + 2371TIP3 H113422 0.875 -0.270 -3.132 + 2371TIP3 H213423 1.025 -0.290 -3.148 + 2372TIP3 OH213424 0.265 -0.537 -3.382 + 2372TIP3 H113425 0.243 -0.632 -3.385 + 2372TIP3 H213426 0.184 -0.499 -3.342 + 2373TIP3 OH213427 0.749 0.998 -3.584 + 2373TIP3 H113428 0.797 0.918 -3.614 + 2373TIP3 H213429 0.820 1.066 -3.592 + 2374TIP3 OH213430 0.892 0.787 -3.717 + 2374TIP3 H113431 0.850 0.739 -3.789 + 2374TIP3 H213432 0.890 0.720 -3.645 + 2375TIP3 OH213433 1.049 0.671 -2.872 + 2375TIP3 H113434 1.039 0.600 -2.938 + 2375TIP3 H213435 1.067 0.748 -2.927 + 2376TIP3 OH213436 0.478 0.352 -3.908 + 2376TIP3 H113437 0.415 0.418 -3.941 + 2376TIP3 H213438 0.555 0.365 -3.967 + 2377TIP3 OH213439 0.474 0.154 -4.196 + 2377TIP3 H113440 0.540 0.185 -4.132 + 2377TIP3 H213441 0.527 0.089 -4.248 + 2378TIP3 OH213442 1.227 0.285 -3.075 + 2378TIP3 H113443 1.154 0.349 -3.066 + 2378TIP3 H213444 1.273 0.319 -3.154 + 2379TIP3 OH213445 0.827 0.356 -3.794 + 2379TIP3 H113446 0.759 0.376 -3.726 + 2379TIP3 H213447 0.888 0.299 -3.742 + 2380TIP3 OH213448 0.812 0.208 -2.910 + 2380TIP3 H113449 0.816 0.289 -2.856 + 2380TIP3 H213450 0.745 0.236 -2.975 + 2381TIP3 OH213451 -0.012 0.434 -3.617 + 2381TIP3 H113452 -0.042 0.388 -3.698 + 2381TIP3 H213453 0.051 0.370 -3.580 + 2382TIP3 OH213454 0.126 0.777 -3.343 + 2382TIP3 H113455 0.112 0.733 -3.429 + 2382TIP3 H213456 0.203 0.728 -3.309 + 2383TIP3 OH213457 0.043 0.318 -3.270 + 2383TIP3 H113458 0.105 0.318 -3.345 + 2383TIP3 H213459 0.086 0.380 -3.207 + 2384TIP3 OH213460 0.641 0.873 -3.205 + 2384TIP3 H113461 0.642 0.933 -3.128 + 2384TIP3 H213462 0.617 0.788 -3.165 + 2385TIP3 OH213463 0.132 0.752 -2.788 + 2385TIP3 H113464 0.078 0.812 -2.733 + 2385TIP3 H213465 0.066 0.720 -2.852 + 2386TIP3 OH213466 0.732 0.308 -4.056 + 2386TIP3 H113467 0.777 0.330 -3.971 + 2386TIP3 H213468 0.794 0.346 -4.121 + 2387TIP3 OH213469 -0.179 0.394 -2.876 + 2387TIP3 H113470 -0.172 0.441 -2.791 + 2387TIP3 H213471 -0.273 0.370 -2.878 + 2388TIP3 OH213472 0.464 0.961 -3.694 + 2388TIP3 H113473 0.517 0.987 -3.618 + 2388TIP3 H213474 0.420 1.043 -3.719 + 2389TIP3 OH213475 -0.062 0.967 -2.701 + 2389TIP3 H113476 -0.073 0.967 -2.797 + 2389TIP3 H213477 -0.149 0.938 -2.668 + 2390TIP3 OH213478 1.078 -0.534 -4.075 + 2390TIP3 H113479 0.982 -0.523 -4.057 + 2390TIP3 H213480 1.102 -0.444 -4.102 + 2391TIP3 OH213481 -0.117 0.306 -3.868 + 2391TIP3 H113482 -0.145 0.383 -3.919 + 2391TIP3 H213483 -0.189 0.243 -3.885 + 2392TIP3 OH213484 1.180 0.884 -4.236 + 2392TIP3 H113485 1.209 0.976 -4.222 + 2392TIP3 H213486 1.264 0.836 -4.242 + 2393TIP3 OH213487 -0.517 0.575 -2.990 + 2393TIP3 H113488 -0.559 0.571 -3.078 + 2393TIP3 H213489 -0.500 0.481 -2.971 + 2394TIP3 OH213490 -0.509 0.870 -3.297 + 2394TIP3 H113491 -0.418 0.837 -3.293 + 2394TIP3 H213492 -0.512 0.927 -3.219 + 2395TIP3 OH213493 1.325 0.930 -2.719 + 2395TIP3 H113494 1.316 0.834 -2.735 + 2395TIP3 H213495 1.235 0.951 -2.687 + 2396TIP3 OH213496 0.393 0.857 -2.839 + 2396TIP3 H113497 0.397 0.938 -2.787 + 2396TIP3 H213498 0.303 0.823 -2.815 + 2397TIP3 OH213499 0.427 1.232 -3.846 + 2397TIP3 H113500 0.420 1.242 -3.942 + 2397TIP3 H213501 0.429 1.324 -3.815 + 2398TIP3 OH213502 -0.198 1.147 -3.680 + 2398TIP3 H113503 -0.182 1.101 -3.594 + 2398TIP3 H213504 -0.281 1.105 -3.706 + 2399TIP3 OH213505 0.734 1.206 -4.103 + 2399TIP3 H113506 0.782 1.163 -4.174 + 2399TIP3 H213507 0.743 1.143 -4.028 + 2400TIP3 OH213508 0.696 1.103 -3.850 + 2400TIP3 H113509 0.604 1.128 -3.832 + 2400TIP3 H213510 0.714 1.043 -3.776 + 2401TIP3 OH213511 1.007 0.065 -2.682 + 2401TIP3 H113512 0.952 0.105 -2.751 + 2401TIP3 H213513 1.008 -0.029 -2.709 + 2402TIP3 OH213514 -0.297 0.732 -2.863 + 2402TIP3 H113515 -0.267 0.683 -2.783 + 2402TIP3 H213516 -0.368 0.675 -2.897 + 2403TIP3 OH213517 0.024 -0.423 -3.289 + 2403TIP3 H113518 -0.060 -0.430 -3.338 + 2403TIP3 H213519 0.001 -0.352 -3.227 + 2404TIP3 OH213520 0.463 -0.466 -2.924 + 2404TIP3 H113521 0.512 -0.520 -2.859 + 2404TIP3 H213522 0.371 -0.495 -2.913 + 2405TIP3 OH213523 0.768 -0.088 -2.867 + 2405TIP3 H113524 0.717 -0.097 -2.785 + 2405TIP3 H213525 0.767 0.007 -2.884 + 2406TIP3 OH213526 0.949 0.384 -4.247 + 2406TIP3 H113527 0.916 0.359 -4.334 + 2406TIP3 H213528 0.990 0.469 -4.269 + 2407TIP3 OH213529 0.442 -0.225 -4.216 + 2407TIP3 H113530 0.390 -0.225 -4.135 + 2407TIP3 H213531 0.399 -0.296 -4.265 + 2408TIP3 OH213532 0.007 0.056 -3.148 + 2408TIP3 H113533 -0.045 0.067 -3.066 + 2408TIP3 H213534 0.014 0.149 -3.180 + 2409TIP3 OH213535 0.003 0.065 -3.661 + 2409TIP3 H113536 -0.093 0.052 -3.676 + 2409TIP3 H213537 0.038 0.043 -3.749 + 2410TIP3 OH213538 0.572 0.117 -3.786 + 2410TIP3 H113539 0.531 0.200 -3.820 + 2410TIP3 H213540 0.637 0.098 -3.855 + 2411TIP3 OH213541 0.470 0.129 -2.620 + 2411TIP3 H113542 0.424 0.050 -2.587 + 2411TIP3 H213543 0.559 0.116 -2.581 + 2412TIP3 OH213544 0.650 0.059 -3.506 + 2412TIP3 H113545 0.623 0.116 -3.580 + 2412TIP3 H213546 0.672 -0.023 -3.555 + 2413TIP3 OH213547 -0.258 0.075 -2.962 + 2413TIP3 H113548 -0.224 0.101 -2.875 + 2413TIP3 H213549 -0.289 -0.015 -2.944 + 2414TIP3 OH213550 0.120 -0.179 -4.311 + 2414TIP3 H113551 0.086 -0.213 -4.226 + 2414TIP3 H213552 0.040 -0.137 -4.348 + 2415TIP3 OH213553 -0.569 -0.178 -3.602 + 2415TIP3 H113554 -0.510 -0.184 -3.525 + 2415TIP3 H213555 -0.520 -0.222 -3.673 + 2416TIP3 OH213556 -0.415 -0.138 -4.040 + 2416TIP3 H113557 -0.359 -0.088 -4.102 + 2416TIP3 H213558 -0.482 -0.071 -4.017 + 2417TIP3 OH213559 0.561 0.227 -3.057 + 2417TIP3 H113560 0.604 0.155 -3.108 + 2417TIP3 H213561 0.523 0.177 -2.983 + 2418TIP3 OH213562 0.280 -0.177 -3.558 + 2418TIP3 H113563 0.186 -0.183 -3.533 + 2418TIP3 H213564 0.324 -0.197 -3.473 + 2419TIP3 OH213565 -0.260 -0.054 -3.693 + 2419TIP3 H113566 -0.344 -0.030 -3.734 + 2419TIP3 H213567 -0.234 -0.135 -3.740 + 2420TIP3 OH213568 0.099 -0.018 -3.926 + 2420TIP3 H113569 0.195 -0.016 -3.912 + 2420TIP3 H213570 0.083 0.053 -3.989 + 2421TIP3 OH213571 0.720 -0.264 -3.257 + 2421TIP3 H113572 0.657 -0.263 -3.181 + 2421TIP3 H213573 0.662 -0.297 -3.327 + 2422TIP3 OH213574 -0.051 0.113 -4.175 + 2422TIP3 H113575 -0.107 0.044 -4.214 + 2422TIP3 H213576 0.034 0.098 -4.215 + 2423TIP3 OH213577 -0.186 0.582 -2.644 + 2423TIP3 H113578 -0.121 0.584 -2.571 + 2423TIP3 H213579 -0.268 0.572 -2.592 + 2424TIP3 OH213580 0.382 0.077 -3.375 + 2424TIP3 H113581 0.456 0.033 -3.420 + 2424TIP3 H213582 0.365 0.017 -3.300 + 2425TIP3 OH213583 -0.087 -0.282 -3.767 + 2425TIP3 H113584 -0.142 -0.359 -3.746 + 2425TIP3 H213585 -0.002 -0.322 -3.791 + 2426TIP3 OH213586 0.280 -0.076 -3.151 + 2426TIP3 H113587 0.201 -0.020 -3.147 + 2426TIP3 H213588 0.330 -0.053 -3.071 + 2427TIP3 OH213589 0.295 0.562 -3.961 + 2427TIP3 H113590 0.218 0.509 -3.993 + 2427TIP3 H213591 0.276 0.568 -3.864 + 2428TIP3 OH213592 1.016 0.479 -3.086 + 2428TIP3 H113593 1.065 0.532 -3.153 + 2428TIP3 H213594 0.931 0.466 -3.132 + 2429TIP3 OH213595 0.710 -0.168 -4.172 + 2429TIP3 H113596 0.613 -0.162 -4.185 + 2429TIP3 H213597 0.733 -0.086 -4.124 + 2430TIP3 OH213598 0.465 0.569 -2.829 + 2430TIP3 H113599 0.431 0.525 -2.750 + 2430TIP3 H213600 0.423 0.656 -2.824 + 2431TIP3 OH213601 0.770 0.028 -3.986 + 2431TIP3 H113602 0.856 0.006 -3.946 + 2431TIP3 H213603 0.788 0.113 -4.030 + 2432TIP3 OH213604 -0.193 0.501 -3.379 + 2432TIP3 H113605 -0.135 0.489 -3.456 + 2432TIP3 H213606 -0.182 0.416 -3.332 + 2433TIP3 OH213607 0.540 0.697 -4.049 + 2433TIP3 H113608 0.507 0.786 -4.024 + 2433TIP3 H213609 0.461 0.643 -4.028 + 2434TIP3 OH213610 -0.466 0.329 -2.849 + 2434TIP3 H113611 -0.449 0.283 -2.764 + 2434TIP3 H213612 -0.527 0.268 -2.894 + 2435TIP3 OH213613 0.221 0.295 -2.639 + 2435TIP3 H113614 0.174 0.241 -2.704 + 2435TIP3 H213615 0.299 0.240 -2.620 + 2436TIP3 OH213616 0.692 0.843 -2.881 + 2436TIP3 H113617 0.596 0.830 -2.893 + 2436TIP3 H213618 0.700 0.840 -2.784 + 2437TIP3 OH213619 1.241 0.034 -3.998 + 2437TIP3 H113620 1.180 0.014 -4.071 + 2437TIP3 H213621 1.254 0.129 -4.017 + 2438TIP3 OH213622 1.284 0.636 -2.724 + 2438TIP3 H113623 1.189 0.653 -2.742 + 2438TIP3 H213624 1.316 0.612 -2.814 + 2439TIP3 OH213625 1.062 0.890 -3.988 + 2439TIP3 H113626 1.040 0.808 -3.943 + 2439TIP3 H213627 1.096 0.859 -4.074 + 2440TIP3 OH213628 0.781 0.423 -3.258 + 2440TIP3 H113629 0.688 0.404 -3.280 + 2440TIP3 H213630 0.826 0.349 -3.305 + 2441TIP3 OH213631 0.045 0.829 -3.656 + 2441TIP3 H113632 0.087 0.916 -3.665 + 2441TIP3 H213633 -0.047 0.849 -3.674 + 2442TIP3 OH213634 -0.348 0.323 -4.203 + 2442TIP3 H113635 -0.294 0.385 -4.150 + 2442TIP3 H213636 -0.438 0.340 -4.168 + 2443TIP3 OH213637 0.227 0.599 -3.694 + 2443TIP3 H113638 0.197 0.690 -3.675 + 2443TIP3 H213639 0.160 0.547 -3.647 + 2444TIP3 OH213640 0.245 1.026 -3.053 + 2444TIP3 H113641 0.303 1.097 -3.085 + 2444TIP3 H213642 0.306 0.973 -3.000 + 2445TIP3 OH213643 0.089 1.118 -3.731 + 2445TIP3 H113644 -0.007 1.133 -3.725 + 2445TIP3 H213645 0.123 1.207 -3.708 + 2446TIP3 OH213646 0.588 0.603 -3.096 + 2446TIP3 H113647 0.555 0.570 -3.010 + 2446TIP3 H213648 0.659 0.540 -3.116 + 2447TIP3 OH213649 0.784 0.720 -4.210 + 2447TIP3 H113650 0.852 0.698 -4.144 + 2447TIP3 H213651 0.706 0.714 -4.153 + 2448TIP3 OH213652 0.862 1.099 -2.823 + 2448TIP3 H113653 0.796 1.034 -2.857 + 2448TIP3 H213654 0.880 1.148 -2.906 + 2449TIP3 OH213655 1.294 1.174 -4.158 + 2449TIP3 H113656 1.363 1.243 -4.150 + 2449TIP3 H213657 1.215 1.227 -4.136 + 2450TIP3 OH213658 -0.334 -0.207 -2.896 + 2450TIP3 H113659 -0.426 -0.180 -2.914 + 2450TIP3 H213660 -0.347 -0.289 -2.845 + 2451TIP3 OH213661 0.900 0.592 -3.966 + 2451TIP3 H113662 0.873 0.519 -3.907 + 2451TIP3 H213663 0.997 0.586 -3.961 + 2452TIP3 OH213664 -0.359 0.969 -3.050 + 2452TIP3 H113665 -0.330 0.877 -3.034 + 2452TIP3 H213666 -0.336 1.008 -2.965 + 2453TIP3 OH213667 0.239 0.828 -4.338 + 2453TIP3 H113668 0.305 0.757 -4.350 + 2453TIP3 H213669 0.204 0.808 -4.249 + 2454TIP3 OH213670 0.109 0.784 -4.083 + 2454TIP3 H113671 0.156 0.733 -4.015 + 2454TIP3 H213672 0.125 0.876 -4.052 + 2455TIP3 OH213673 -0.208 0.527 -4.041 + 2455TIP3 H113674 -0.285 0.562 -3.990 + 2455TIP3 H213675 -0.161 0.609 -4.059 + 2456TIP3 OH213676 0.564 -0.225 -3.039 + 2456TIP3 H113677 0.623 -0.194 -2.968 + 2456TIP3 H213678 0.514 -0.298 -2.996 + 2457TIP3 OH213679 0.617 -0.266 -3.920 + 2457TIP3 H113680 0.653 -0.224 -4.001 + 2457TIP3 H213681 0.674 -0.228 -3.851 + 2458TIP3 OH213682 0.399 0.944 -4.031 + 2458TIP3 H113683 0.322 0.996 -4.003 + 2458TIP3 H213684 0.454 1.012 -4.072 + 2459TIP3 OH213685 0.361 -0.073 -3.815 + 2459TIP3 H113686 0.443 -0.022 -3.802 + 2459TIP3 H213687 0.337 -0.095 -3.723 + 2460TIP3 OH213688 0.414 0.018 -2.901 + 2460TIP3 H113689 0.402 0.066 -2.817 + 2460TIP3 H213690 0.456 -0.063 -2.869 + 2461TIP3 OH213691 0.428 -0.375 -3.725 + 2461TIP3 H113692 0.410 -0.309 -3.656 + 2461TIP3 H213693 0.501 -0.332 -3.775 + 2462TIP3 OH213694 0.129 1.061 -4.024 + 2462TIP3 H113695 0.120 1.145 -4.075 + 2462TIP3 H213696 0.108 1.091 -3.934 + 2463TIP3 OH213697 0.000 -0.268 -4.081 + 2463TIP3 H113698 -0.007 -0.201 -4.012 + 2463TIP3 H213699 0.074 -0.323 -4.047 + 2464TIP3 OH213700 1.027 -0.186 -2.811 + 2464TIP3 H113701 0.931 -0.176 -2.826 + 2464TIP3 H213702 1.053 -0.210 -2.901 + 2465TIP3 OH213703 0.882 0.197 -3.408 + 2465TIP3 H113704 0.800 0.151 -3.435 + 2465TIP3 H213705 0.930 0.126 -3.361 + 2466TIP3 OH213706 -0.172 0.822 -4.159 + 2466TIP3 H113707 -0.094 0.862 -4.117 + 2466TIP3 H213708 -0.131 0.772 -4.231 + 2467TIP3 OH213709 -0.339 0.039 -4.259 + 2467TIP3 H113710 -0.328 0.133 -4.238 + 2467TIP3 H213711 -0.431 0.035 -4.288 + 2468TIP3 OH213712 0.982 1.083 -3.271 + 2468TIP3 H113713 0.967 1.166 -3.322 + 2468TIP3 H213714 1.075 1.095 -3.246 + 2469TIP3 OH213715 -0.255 -0.467 -3.371 + 2469TIP3 H113716 -0.274 -0.470 -3.467 + 2469TIP3 H213717 -0.289 -0.553 -3.339 + 2470TIP3 OH213718 -0.366 0.887 -3.745 + 2470TIP3 H113719 -0.447 0.936 -3.726 + 2470TIP3 H213720 -0.331 0.936 -3.820 + 2471TIP3 OH213721 -0.427 1.173 -2.627 + 2471TIP3 H113722 -0.367 1.143 -2.556 + 2471TIP3 H213723 -0.463 1.088 -2.657 + 2472TIP3 OH213724 0.042 1.079 -2.448 + 2472TIP3 H113725 0.111 1.013 -2.427 + 2472TIP3 H213726 0.020 1.053 -2.539 + 2473TIP3 OH213727 0.470 1.013 -4.331 + 2473TIP3 H113728 0.387 0.962 -4.325 + 2473TIP3 H213729 0.531 0.944 -4.363 + 2474TIP3 OH213730 0.690 0.908 -2.586 + 2474TIP3 H113731 0.648 0.826 -2.554 + 2474TIP3 H213732 0.762 0.919 -2.521 + 2475TIP3 OH213733 0.681 0.820 4.216 + 2475TIP3 H113734 0.700 0.760 4.290 + 2475TIP3 H213735 0.770 0.825 4.178 + 2476TIP3 OH213736 -0.433 0.547 -2.522 + 2476TIP3 H113737 -0.424 0.452 -2.538 + 2476TIP3 H213738 -0.505 0.571 -2.583 + 2477TIP3 OH213739 0.009 0.512 -4.353 + 2477TIP3 H113740 0.009 0.505 -4.256 + 2477TIP3 H213741 0.068 0.587 -4.368 + 2478TIP3 OH213742 0.235 0.560 -2.584 + 2478TIP3 H113743 0.200 0.582 -2.672 + 2478TIP3 H213744 0.242 0.462 -2.590 + 2479TIP3 OH213745 0.494 0.683 -4.313 + 2479TIP3 H113746 0.522 0.701 -4.221 + 2479TIP3 H213747 0.570 0.633 -4.346 + 2480TIP3 OH213748 0.770 0.514 -2.844 + 2480TIP3 H113749 0.846 0.571 -2.863 + 2480TIP3 H213750 0.697 0.577 -2.844 + 2481TIP3 OH213751 -0.339 0.250 -2.598 + 2481TIP3 H113752 -0.271 0.180 -2.596 + 2481TIP3 H213753 -0.347 0.271 -2.504 + 2482TIP3 OH213754 0.099 0.391 -4.084 + 2482TIP3 H113755 0.037 0.341 -4.028 + 2482TIP3 H213756 0.122 0.324 -4.151 + 2483TIP3 OH213757 0.024 0.164 -2.854 + 2483TIP3 H113758 -0.028 0.242 -2.830 + 2483TIP3 H213759 0.095 0.202 -2.909 + 2484TIP3 OH213760 0.205 0.215 -4.318 + 2484TIP3 H113761 0.240 0.163 -4.393 + 2484TIP3 H213762 0.284 0.205 -4.260 + 2485TIP3 OH213763 0.553 0.431 -2.501 + 2485TIP3 H113764 0.642 0.408 -2.530 + 2485TIP3 H213765 0.525 0.348 -2.461 + 2486TIP3 OH213766 0.104 -0.099 -2.723 + 2486TIP3 H113767 0.102 -0.168 -2.791 + 2486TIP3 H213768 0.080 -0.019 -2.772 + 2487TIP3 OH213769 0.112 -0.262 -2.993 + 2487TIP3 H113770 0.162 -0.206 -3.055 + 2487TIP3 H213771 0.020 -0.257 -3.027 + 2488TIP3 OH213772 0.266 0.282 -2.958 + 2488TIP3 H113773 0.353 0.275 -3.001 + 2488TIP3 H213774 0.238 0.372 -2.984 + 2489TIP3 OH213775 0.720 0.073 -2.484 + 2489TIP3 H113776 0.743 -0.018 -2.465 + 2489TIP3 H213777 0.805 0.118 -2.471 + 2490TIP3 OH213778 0.824 0.355 -2.627 + 2490TIP3 H113779 0.789 0.414 -2.697 + 2490TIP3 H213780 0.913 0.337 -2.663 + 2491TIP3 OH213781 -0.086 0.079 -2.559 + 2491TIP3 H113782 -0.137 0.002 -2.529 + 2491TIP3 H213783 -0.000 0.037 -2.577 + 2492TIP3 OH213784 0.190 -0.525 -2.964 + 2492TIP3 H113785 0.168 -0.430 -2.975 + 2492TIP3 H213786 0.116 -0.567 -3.013 + 2493TIP3 OH213787 0.536 -0.167 -2.674 + 2493TIP3 H113788 0.449 -0.199 -2.646 + 2493TIP3 H213789 0.595 -0.227 -2.625 + 2494TIP3 OH213790 0.750 -0.308 -2.521 + 2494TIP3 H113791 0.735 -0.404 -2.509 + 2494TIP3 H213792 0.734 -0.271 -2.432 + 2495TIP3 OH213793 -0.248 -0.184 -2.573 + 2495TIP3 H113794 -0.242 -0.260 -2.634 + 2495TIP3 H213795 -0.256 -0.228 -2.487 + 2496TIP3 OH213796 0.174 -0.590 -2.673 + 2496TIP3 H113797 0.240 -0.662 -2.668 + 2496TIP3 H213798 0.178 -0.567 -2.768 + 2497TIP3 OH213799 0.274 -0.367 -2.533 + 2497TIP3 H113800 0.238 -0.451 -2.565 + 2497TIP3 H213801 0.196 -0.320 -2.505 + 2498TIP3 OH213802 0.180 1.314 -4.172 + 2498TIP3 H113803 0.276 1.325 -4.164 + 2498TIP3 H213804 0.156 1.373 -4.245 + 2499TIP3 OH213805 -0.439 0.716 -4.197 + 2499TIP3 H113806 -0.350 0.755 -4.197 + 2499TIP3 H213807 -0.442 0.665 -4.279 + 2500TIP3 OH213808 -0.539 1.273 -3.717 + 2500TIP3 H113809 -0.607 1.234 -3.776 + 2500TIP3 H213810 -0.529 1.202 -3.650 + 2501TIP3 OH213811 -0.500 1.073 -3.520 + 2501TIP3 H113812 -0.527 0.985 -3.489 + 2501TIP3 H213813 -0.463 1.107 -3.436 + 2502TIP3 OH213814 1.255 1.205 -3.219 + 2502TIP3 H113815 1.275 1.196 -3.125 + 2502TIP3 H213816 1.342 1.226 -3.256 + 2503TIP3 OH213817 1.243 1.148 -2.927 + 2503TIP3 H113818 1.192 1.075 -2.966 + 2503TIP3 H213819 1.303 1.097 -2.869 + 2504TIP3 OH213820 1.048 0.684 -2.505 + 2504TIP3 H113821 0.962 0.680 -2.461 + 2504TIP3 H213822 1.092 0.760 -2.463 + 2505TIP3 OH213823 1.183 0.571 -3.929 + 2505TIP3 H113824 1.273 0.606 -3.919 + 2505TIP3 H213825 1.181 0.506 -3.856 + 2506TIP3 OH213826 1.230 0.372 -3.731 + 2506TIP3 H113827 1.164 0.315 -3.687 + 2506TIP3 H213828 1.299 0.383 -3.663 + 2507TIP3 OH213829 1.204 0.623 -3.234 + 2507TIP3 H113830 1.265 0.571 -3.289 + 2507TIP3 H213831 1.220 0.714 -3.267 + 2508TIP3 OH213832 1.064 0.927 -3.005 + 2508TIP3 H113833 0.986 0.942 -2.952 + 2508TIP3 H213834 1.026 0.886 -3.085 + 2509TIP3 OH213835 1.258 0.336 -4.106 + 2509TIP3 H113836 1.199 0.367 -4.177 + 2509TIP3 H213837 1.241 0.405 -4.039 + 2510TIP3 OH213838 1.082 0.078 -4.213 + 2510TIP3 H113839 1.113 0.148 -4.272 + 2510TIP3 H213840 1.113 -0.001 -4.258 + 2511TIP3 OH213841 1.023 0.185 -3.650 + 2511TIP3 H113842 1.016 0.090 -3.667 + 2511TIP3 H213843 0.986 0.194 -3.560 + 2512TIP3 OH213844 -0.491 0.409 -3.280 + 2512TIP3 H113845 -0.464 0.412 -3.373 + 2512TIP3 H213846 -0.405 0.386 -3.238 + 2513TIP3 OH213847 1.085 0.380 -2.742 + 2513TIP3 H113848 1.155 0.317 -2.716 + 2513TIP3 H213849 1.132 0.465 -2.741 + 2514TIP3 OH213850 1.238 0.192 -2.616 + 2514TIP3 H113851 1.161 0.136 -2.639 + 2514TIP3 H213852 1.310 0.126 -2.616 + 2515TIP3 OH213853 1.003 -0.220 -4.320 + 2515TIP3 H113854 1.064 -0.269 -4.265 + 2515TIP3 H213855 0.923 -0.276 -4.321 + 2516TIP3 OH213856 1.004 -0.061 -3.836 + 2516TIP3 H113857 1.031 -0.156 -3.829 + 2516TIP3 H213858 1.085 -0.023 -3.873 + 2517TIP3 OH213859 1.035 -0.003 -3.289 + 2517TIP3 H113860 1.132 0.007 -3.291 + 2517TIP3 H213861 1.020 -0.001 -3.193 + 2518TIP3 OH213862 1.049 0.066 -3.008 + 2518TIP3 H113863 0.965 0.105 -2.980 + 2518TIP3 H213864 1.103 0.145 -3.026 + 2519TIP3 OH213865 -0.497 -0.057 -2.643 + 2519TIP3 H113866 -0.404 -0.083 -2.629 + 2519TIP3 H213867 -0.542 -0.142 -2.628 + 2520TIP3 OH213868 1.302 -0.514 -2.468 + 2520TIP3 H113869 1.349 -0.579 -2.523 + 2520TIP3 H213870 1.316 -0.431 -2.518 + 2521TIP3 OH213871 1.056 -0.337 -3.830 + 2521TIP3 H113872 1.069 -0.374 -3.741 + 2521TIP3 H213873 0.981 -0.391 -3.863 + 2522TIP3 OH213874 -0.422 -0.224 -3.362 + 2522TIP3 H113875 -0.377 -0.309 -3.350 + 2522TIP3 H213876 -0.355 -0.164 -3.324 + 2523TIP3 OH213877 -0.569 0.044 -3.257 + 2523TIP3 H113878 -0.509 0.040 -3.333 + 2523TIP3 H213879 -0.532 0.118 -3.208 + 2524TIP3 OH213880 1.248 -0.313 -2.658 + 2524TIP3 H113881 1.160 -0.273 -2.649 + 2524TIP3 H213882 1.233 -0.371 -2.735 + 2525TIP3 OH213883 1.260 -0.300 -4.175 + 2525TIP3 H113884 1.286 -0.370 -4.236 + 2525TIP3 H213885 1.341 -0.247 -4.170 + 2526TIP3 OH213886 -0.519 -0.323 -3.853 + 2526TIP3 H113887 -0.614 -0.320 -3.871 + 2526TIP3 H213888 -0.482 -0.262 -3.920 + 2527TIP3 OH213889 0.943 1.202 -3.642 + 2527TIP3 H113890 0.991 1.174 -3.721 + 2527TIP3 H213891 1.014 1.240 -3.588 + 2528TIP3 OH213892 -0.515 -0.437 -3.038 + 2528TIP3 H113893 -0.583 -0.460 -2.973 + 2528TIP3 H213894 -0.567 -0.383 -3.100 + 2529TIP3 OH213895 -0.316 0.885 -2.566 + 2529TIP3 H113896 -0.385 0.869 -2.631 + 2529TIP3 H213897 -0.360 0.866 -2.483 + 2530TIP3 OH213898 -0.032 0.973 -3.001 + 2530TIP3 H113899 -0.061 1.059 -3.034 + 2530TIP3 H213900 0.064 0.981 -3.017 + 2531TIP3 OH213901 0.455 1.142 -2.702 + 2531TIP3 H113902 0.443 1.101 -2.615 + 2531TIP3 H213903 0.547 1.119 -2.722 + 2532TIP3 OH213904 1.131 -0.491 -2.856 + 2532TIP3 H113905 1.050 -0.473 -2.907 + 2532TIP3 H213906 1.154 -0.581 -2.888 + 2533TIP3 OH213907 -0.293 1.269 -2.967 + 2533TIP3 H113908 -0.352 1.332 -3.010 + 2533TIP3 H213909 -0.327 1.271 -2.876 + 2534TIP3 OH213910 -0.042 1.248 -3.108 + 2534TIP3 H113911 -0.127 1.265 -3.064 + 2534TIP3 H213912 -0.040 1.316 -3.177 + 2535TIP3 OH213913 0.427 1.242 -3.159 + 2535TIP3 H113914 0.389 1.291 -3.235 + 2535TIP3 H213915 0.436 1.312 -3.093 + 2536TIP3 OH213916 0.656 1.127 -3.047 + 2536TIP3 H113917 0.574 1.156 -3.092 + 2536TIP3 H213918 0.716 1.200 -3.068 + 2537TIP3 OH213919 0.915 1.290 -3.046 + 2537TIP3 H113920 0.915 1.385 -3.069 + 2537TIP3 H213921 0.945 1.252 -3.131 + 2538TIP3 OH213922 -0.336 1.148 -3.272 + 2538TIP3 H113923 -0.337 1.099 -3.186 + 2538TIP3 H213924 -0.261 1.104 -3.316 + 2539TIP3 OH213925 -0.134 1.024 -3.427 + 2539TIP3 H113926 -0.150 0.930 -3.401 + 2539TIP3 H213927 -0.043 1.038 -3.397 + 2540TIP3 OH213928 0.142 1.070 -3.340 + 2540TIP3 H113929 0.160 0.977 -3.361 + 2540TIP3 H213930 0.148 1.067 -3.243 + 2541TIP3 OH213931 0.474 -0.340 -3.412 + 2541TIP3 H113932 0.405 -0.408 -3.395 + 2541TIP3 H213933 0.536 -0.389 -3.469 + 2542TIP3 OH213934 0.969 -0.539 -3.362 + 2542TIP3 H113935 1.046 -0.495 -3.404 + 2542TIP3 H213936 0.895 -0.509 -3.417 + 2543TIP3 OH213937 1.177 -0.429 -3.576 + 2543TIP3 H113938 1.249 -0.470 -3.627 + 2543TIP3 H213939 1.209 -0.337 -3.567 + 2544TIP3 OH213940 -0.289 -0.469 -3.655 + 2544TIP3 H113941 -0.376 -0.483 -3.697 + 2544TIP3 H213942 -0.247 -0.556 -3.667 + 2545TIP3 OH213943 -0.414 -0.513 -4.082 + 2545TIP3 H113944 -0.354 -0.450 -4.126 + 2545TIP3 H213945 -0.445 -0.461 -4.006 + 2546TIP3 OH213946 0.155 -0.485 -3.665 + 2546TIP3 H113947 0.247 -0.457 -3.680 + 2546TIP3 H213948 0.154 -0.495 -3.569 + 2547TIP3 OH213949 0.716 -0.483 -3.524 + 2547TIP3 H113950 0.742 -0.498 -3.616 + 2547TIP3 H213951 0.678 -0.569 -3.499 + 2548TIP3 OH213952 0.821 -0.484 -3.920 + 2548TIP3 H113953 0.743 -0.439 -3.954 + 2548TIP3 H213954 0.789 -0.576 -3.916 + 2549TIP3 OH213955 -0.405 1.071 -3.957 + 2549TIP3 H113956 -0.477 1.074 -4.023 + 2549TIP3 H213957 -0.389 1.166 -3.945 + 2550TIP3 OH213958 -0.243 -0.342 -4.230 + 2550TIP3 H113959 -0.188 -0.402 -4.282 + 2550TIP3 H213960 -0.176 -0.294 -4.179 + 2551TIP3 OH213961 0.267 -0.324 -3.959 + 2551TIP3 H113962 0.308 -0.378 -3.890 + 2551TIP3 H213963 0.293 -0.236 -3.927 + 2552TIP3 OH213964 0.463 1.241 -4.146 + 2552TIP3 H113965 0.560 1.254 -4.138 + 2552TIP3 H213966 0.461 1.181 -4.222 + 2553TIP3 OH213967 1.138 1.155 -3.880 + 2553TIP3 H113968 1.111 1.071 -3.923 + 2553TIP3 H213969 1.112 1.221 -3.948 + 2554TIP3 OH213970 -0.319 -0.448 -2.712 + 2554TIP3 H113971 -0.359 -0.525 -2.670 + 2554TIP3 H213972 -0.226 -0.459 -2.682 + 2555TIP3 OH213973 -0.084 -0.517 -2.560 + 2555TIP3 H113974 0.004 -0.545 -2.591 + 2555TIP3 H213975 -0.093 -0.569 -2.479 + 2556TIP3 OH213976 -0.166 1.193 -4.192 + 2556TIP3 H113977 -0.257 1.211 -4.164 + 2556TIP3 H213978 -0.167 1.106 -4.232 + 2557TIP3 OH213979 0.741 -0.592 -2.507 + 2557TIP3 H113980 0.738 -0.629 -2.418 + 2557TIP3 H213981 0.836 -0.598 -2.529 + 2558TIP3 OH213982 1.078 1.051 -2.640 + 2558TIP3 H113983 1.002 1.036 -2.699 + 2558TIP3 H213984 1.094 1.146 -2.648 + 2559TIP3 OH213985 2.497 0.405 -3.628 + 2559TIP3 H113986 2.495 0.501 -3.617 + 2559TIP3 H213987 2.421 0.390 -3.685 + 2560TIP3 OH213988 2.382 0.349 -3.319 + 2560TIP3 H113989 2.381 0.292 -3.241 + 2560TIP3 H213990 2.355 0.287 -3.389 + 2561TIP3 OH213991 1.628 0.308 -3.153 + 2561TIP3 H113992 1.627 0.232 -3.091 + 2561TIP3 H213993 1.700 0.361 -3.115 + 2562TIP3 OH213994 2.751 0.624 -3.488 + 2562TIP3 H113995 2.713 0.552 -3.437 + 2562TIP3 H213996 2.778 0.684 -3.418 + 2563TIP3 OH213997 1.694 0.771 -3.302 + 2563TIP3 H113998 1.671 0.680 -3.328 + 2563TIP3 H213999 1.788 0.759 -3.281 + 2564TIP3 OH214000 1.394 0.112 -3.761 + 2564TIP3 H114001 1.353 0.199 -3.754 + 2564TIP3 H214002 1.326 0.062 -3.808 + 2565TIP3 OH214003 1.476 0.358 -3.577 + 2565TIP3 H114004 1.490 0.273 -3.530 + 2565TIP3 H214005 1.558 0.366 -3.627 + 2566TIP3 OH214006 2.458 1.161 -3.430 + 2566TIP3 H114007 2.514 1.088 -3.464 + 2566TIP3 H214008 2.428 1.124 -3.346 + 2567TIP3 OH214009 2.230 0.600 -3.263 + 2567TIP3 H114010 2.262 0.528 -3.321 + 2567TIP3 H214011 2.312 0.614 -3.211 + 2568TIP3 OH214012 3.097 -0.246 -3.202 + 2568TIP3 H114013 3.124 -0.187 -3.130 + 2568TIP3 H214014 3.162 -0.221 -3.271 + 2569TIP3 OH214015 2.560 0.034 -3.213 + 2569TIP3 H114016 2.574 -0.062 -3.206 + 2569TIP3 H214017 2.551 0.045 -3.309 + 2570TIP3 OH214018 1.857 -0.166 -3.505 + 2570TIP3 H114019 1.872 -0.081 -3.550 + 2570TIP3 H214020 1.822 -0.218 -3.579 + 2571TIP3 OH214021 2.641 -0.150 -3.674 + 2571TIP3 H114022 2.699 -0.193 -3.607 + 2571TIP3 H214023 2.707 -0.107 -3.730 + 2572TIP3 OH214024 1.527 0.108 -3.454 + 2572TIP3 H114025 1.589 0.060 -3.397 + 2572TIP3 H214026 1.535 0.059 -3.537 + 2573TIP3 OH214027 2.065 0.246 -3.508 + 2573TIP3 H114028 2.135 0.191 -3.469 + 2573TIP3 H214029 2.015 0.179 -3.559 + 2574TIP3 OH214030 3.171 -0.109 -2.951 + 2574TIP3 H114031 3.109 -0.040 -2.979 + 2574TIP3 H214032 3.149 -0.116 -2.857 + 2575TIP3 OH214033 1.738 -0.287 -3.090 + 2575TIP3 H114034 1.697 -0.236 -3.161 + 2575TIP3 H214035 1.673 -0.275 -3.018 + 2576TIP3 OH214036 2.488 0.691 -3.750 + 2576TIP3 H114037 2.456 0.666 -3.838 + 2576TIP3 H214038 2.440 0.774 -3.733 + 2577TIP3 OH214039 2.032 0.502 -3.076 + 2577TIP3 H114040 1.958 0.561 -3.052 + 2577TIP3 H214041 2.093 0.563 -3.121 + 2578TIP3 OH214042 2.825 -0.224 -3.470 + 2578TIP3 H114043 2.786 -0.285 -3.406 + 2578TIP3 H214044 2.878 -0.166 -3.413 + 2579TIP3 OH214045 1.698 -0.081 -3.295 + 2579TIP3 H114046 1.763 -0.025 -3.249 + 2579TIP3 H214047 1.755 -0.119 -3.366 + 2580TIP3 OH214048 1.830 0.689 -3.003 + 2580TIP3 H114049 1.825 0.781 -3.034 + 2580TIP3 H214050 1.743 0.681 -2.960 + 2581TIP3 OH214051 1.457 0.659 -3.918 + 2581TIP3 H114052 1.442 0.700 -4.006 + 2581TIP3 H214053 1.475 0.735 -3.859 + 2582TIP3 OH214054 2.806 0.804 -3.237 + 2582TIP3 H114055 2.709 0.815 -3.236 + 2582TIP3 H214056 2.833 0.890 -3.275 + 2583TIP3 OH214057 2.840 -0.306 -3.085 + 2583TIP3 H114058 2.762 -0.270 -3.131 + 2583TIP3 H214059 2.911 -0.290 -3.149 + 2584TIP3 OH214060 2.152 -0.537 -3.381 + 2584TIP3 H114061 2.129 -0.632 -3.385 + 2584TIP3 H214062 2.070 -0.499 -3.342 + 2585TIP3 OH214063 2.635 0.998 -3.580 + 2585TIP3 H114064 2.682 0.918 -3.612 + 2585TIP3 H214065 2.703 1.067 -3.594 + 2586TIP3 OH214066 2.781 0.785 -3.720 + 2586TIP3 H114067 2.730 0.739 -3.788 + 2586TIP3 H214068 2.776 0.722 -3.646 + 2587TIP3 OH214069 2.936 0.667 -2.871 + 2587TIP3 H114070 2.924 0.601 -2.942 + 2587TIP3 H214071 2.948 0.749 -2.922 + 2588TIP3 OH214072 2.365 0.356 -3.904 + 2588TIP3 H114073 2.297 0.415 -3.941 + 2588TIP3 H214074 2.436 0.363 -3.970 + 2589TIP3 OH214075 2.383 0.178 -4.206 + 2589TIP3 H114076 2.452 0.210 -4.145 + 2589TIP3 H214077 2.436 0.118 -4.262 + 2590TIP3 OH214078 3.112 0.285 -3.076 + 2590TIP3 H114079 3.039 0.349 -3.068 + 2590TIP3 H214080 3.158 0.318 -3.155 + 2591TIP3 OH214081 2.714 0.358 -3.794 + 2591TIP3 H114082 2.644 0.377 -3.727 + 2591TIP3 H214083 2.772 0.299 -3.742 + 2592TIP3 OH214084 2.697 0.211 -2.910 + 2592TIP3 H114085 2.701 0.293 -2.858 + 2592TIP3 H214086 2.631 0.238 -2.976 + 2593TIP3 OH214087 1.872 0.434 -3.616 + 2593TIP3 H114088 1.841 0.391 -3.698 + 2593TIP3 H214089 1.937 0.369 -3.583 + 2594TIP3 OH214090 2.009 0.775 -3.342 + 2594TIP3 H114091 1.997 0.736 -3.429 + 2594TIP3 H214092 2.088 0.728 -3.310 + 2595TIP3 OH214093 1.930 0.315 -3.267 + 2595TIP3 H114094 1.987 0.317 -3.346 + 2595TIP3 H214095 1.972 0.381 -3.208 + 2596TIP3 OH214096 2.525 0.867 -3.209 + 2596TIP3 H114097 2.528 0.932 -3.137 + 2596TIP3 H214098 2.503 0.784 -3.163 + 2597TIP3 OH214099 2.015 0.748 -2.783 + 2597TIP3 H114100 1.962 0.814 -2.736 + 2597TIP3 H214101 1.952 0.719 -2.852 + 2598TIP3 OH214102 2.621 0.303 -4.057 + 2598TIP3 H114103 2.663 0.328 -3.972 + 2598TIP3 H214104 2.680 0.346 -4.121 + 2599TIP3 OH214105 1.708 0.390 -2.874 + 2599TIP3 H114106 1.712 0.443 -2.792 + 2599TIP3 H214107 1.613 0.370 -2.878 + 2600TIP3 OH214108 2.353 0.961 -3.694 + 2600TIP3 H114109 2.404 0.989 -3.617 + 2600TIP3 H214110 2.306 1.042 -3.721 + 2601TIP3 OH214111 1.825 0.967 -2.701 + 2601TIP3 H114112 1.814 0.969 -2.798 + 2601TIP3 H214113 1.737 0.938 -2.670 + 2602TIP3 OH214114 2.964 -0.533 -4.075 + 2602TIP3 H114115 2.868 -0.523 -4.056 + 2602TIP3 H214116 2.987 -0.443 -4.102 + 2603TIP3 OH214117 1.763 0.309 -3.860 + 2603TIP3 H114118 1.742 0.384 -3.920 + 2603TIP3 H214119 1.699 0.243 -3.889 + 2604TIP3 OH214120 3.072 0.903 -4.253 + 2604TIP3 H114121 3.098 0.982 -4.204 + 2604TIP3 H214122 3.142 0.838 -4.235 + 2605TIP3 OH214123 1.369 0.575 -2.990 + 2605TIP3 H114124 1.326 0.573 -3.077 + 2605TIP3 H214125 1.385 0.480 -2.973 + 2606TIP3 OH214126 1.376 0.870 -3.296 + 2606TIP3 H114127 1.467 0.837 -3.294 + 2606TIP3 H214128 1.375 0.928 -3.219 + 2607TIP3 OH214129 3.214 0.929 -2.721 + 2607TIP3 H114130 3.203 0.834 -2.737 + 2607TIP3 H214131 3.123 0.952 -2.691 + 2608TIP3 OH214132 2.279 0.852 -2.839 + 2608TIP3 H114133 2.286 0.934 -2.787 + 2608TIP3 H214134 2.188 0.822 -2.817 + 2609TIP3 OH214135 2.308 1.232 -3.846 + 2609TIP3 H114136 2.309 1.239 -3.943 + 2609TIP3 H214137 2.316 1.325 -3.817 + 2610TIP3 OH214138 1.686 1.148 -3.679 + 2610TIP3 H114139 1.705 1.102 -3.595 + 2610TIP3 H214140 1.605 1.102 -3.707 + 2611TIP3 OH214141 2.641 1.191 -4.143 + 2611TIP3 H114142 2.683 1.132 -4.210 + 2611TIP3 H214143 2.639 1.133 -4.066 + 2612TIP3 OH214144 2.583 1.124 -3.857 + 2612TIP3 H114145 2.487 1.135 -3.843 + 2612TIP3 H214146 2.602 1.050 -3.798 + 2613TIP3 OH214147 2.894 0.066 -2.679 + 2613TIP3 H114148 2.841 0.104 -2.751 + 2613TIP3 H214149 2.898 -0.028 -2.705 + 2614TIP3 OH214150 1.587 0.733 -2.863 + 2614TIP3 H114151 1.617 0.683 -2.784 + 2614TIP3 H214152 1.516 0.676 -2.898 + 2615TIP3 OH214153 1.910 -0.423 -3.289 + 2615TIP3 H114154 1.827 -0.429 -3.340 + 2615TIP3 H214155 1.887 -0.350 -3.229 + 2616TIP3 OH214156 2.349 -0.468 -2.924 + 2616TIP3 H114157 2.400 -0.520 -2.859 + 2616TIP3 H214158 2.258 -0.500 -2.910 + 2617TIP3 OH214159 2.662 -0.085 -2.872 + 2617TIP3 H114160 2.602 -0.102 -2.798 + 2617TIP3 H214161 2.654 0.011 -2.887 + 2618TIP3 OH214162 2.848 0.384 -4.251 + 2618TIP3 H114163 2.794 0.366 -4.330 + 2618TIP3 H214164 2.874 0.475 -4.270 + 2619TIP3 OH214165 2.329 -0.226 -4.216 + 2619TIP3 H114166 2.273 -0.222 -4.137 + 2619TIP3 H214167 2.285 -0.294 -4.267 + 2620TIP3 OH214168 1.895 0.056 -3.149 + 2620TIP3 H114169 1.838 0.067 -3.071 + 2620TIP3 H214170 1.902 0.147 -3.183 + 2621TIP3 OH214171 1.890 0.064 -3.660 + 2621TIP3 H114172 1.794 0.054 -3.677 + 2621TIP3 H214173 1.925 0.044 -3.750 + 2622TIP3 OH214174 2.458 0.119 -3.785 + 2622TIP3 H114175 2.417 0.201 -3.819 + 2622TIP3 H214176 2.521 0.098 -3.856 + 2623TIP3 OH214177 2.369 0.141 -2.646 + 2623TIP3 H114178 2.318 0.065 -2.611 + 2623TIP3 H214179 2.456 0.127 -2.605 + 2624TIP3 OH214180 2.536 0.059 -3.506 + 2624TIP3 H114181 2.508 0.116 -3.580 + 2624TIP3 H214182 2.557 -0.022 -3.555 + 2625TIP3 OH214183 1.628 0.074 -2.963 + 2625TIP3 H114184 1.660 0.100 -2.876 + 2625TIP3 H214185 1.595 -0.016 -2.945 + 2626TIP3 OH214186 2.002 -0.189 -4.314 + 2626TIP3 H114187 1.966 -0.214 -4.227 + 2626TIP3 H214188 1.928 -0.135 -4.349 + 2627TIP3 OH214189 1.314 -0.181 -3.600 + 2627TIP3 H114190 1.376 -0.184 -3.525 + 2627TIP3 H214191 1.364 -0.219 -3.674 + 2628TIP3 OH214192 1.472 -0.137 -4.037 + 2628TIP3 H114193 1.527 -0.089 -4.102 + 2628TIP3 H214194 1.404 -0.070 -4.018 + 2629TIP3 OH214195 2.447 0.227 -3.057 + 2629TIP3 H114196 2.490 0.155 -3.109 + 2629TIP3 H214197 2.411 0.178 -2.982 + 2630TIP3 OH214198 2.166 -0.178 -3.557 + 2630TIP3 H114199 2.072 -0.182 -3.534 + 2630TIP3 H214200 2.208 -0.197 -3.471 + 2631TIP3 OH214201 1.623 -0.056 -3.689 + 2631TIP3 H114202 1.542 -0.029 -3.736 + 2631TIP3 H214203 1.652 -0.134 -3.739 + 2632TIP3 OH214204 1.984 -0.014 -3.921 + 2632TIP3 H114205 2.081 -0.010 -3.917 + 2632TIP3 H214206 1.961 0.041 -3.998 + 2633TIP3 OH214207 2.605 -0.263 -3.255 + 2633TIP3 H114208 2.541 -0.263 -3.180 + 2633TIP3 H214209 2.548 -0.297 -3.326 + 2634TIP3 OH214210 1.845 0.096 -4.157 + 2634TIP3 H114211 1.780 0.050 -4.213 + 2634TIP3 H214212 1.916 0.118 -4.219 + 2635TIP3 OH214213 2.904 1.317 -2.588 + 2635TIP3 H114214 2.929 1.359 -2.672 + 2635TIP3 H214215 2.977 1.344 -2.530 + 2636TIP3 OH214216 1.698 0.581 -2.646 + 2636TIP3 H114217 1.764 0.586 -2.574 + 2636TIP3 H214218 1.616 0.570 -2.593 + 2637TIP3 OH214219 2.268 0.077 -3.374 + 2637TIP3 H114220 2.341 0.034 -3.421 + 2637TIP3 H214221 2.252 0.016 -3.300 + 2638TIP3 OH214222 1.799 -0.281 -3.762 + 2638TIP3 H114223 1.744 -0.359 -3.747 + 2638TIP3 H214224 1.882 -0.319 -3.796 + 2639TIP3 OH214225 2.166 -0.076 -3.151 + 2639TIP3 H114226 2.088 -0.019 -3.148 + 2639TIP3 H214227 2.214 -0.052 -3.070 + 2640TIP3 OH214228 2.179 0.562 -3.961 + 2640TIP3 H114229 2.103 0.512 -3.997 + 2640TIP3 H214230 2.160 0.565 -3.864 + 2641TIP3 OH214231 2.901 0.479 -3.086 + 2641TIP3 H114232 2.951 0.532 -3.152 + 2641TIP3 H214233 2.816 0.466 -3.132 + 2642TIP3 OH214234 2.594 -0.161 -4.181 + 2642TIP3 H114235 2.496 -0.162 -4.186 + 2642TIP3 H214236 2.615 -0.084 -4.125 + 2643TIP3 OH214237 2.345 0.564 -2.829 + 2643TIP3 H114238 2.314 0.529 -2.744 + 2643TIP3 H214239 2.312 0.655 -2.828 + 2644TIP3 OH214240 2.655 0.025 -3.986 + 2644TIP3 H114241 2.743 0.006 -3.946 + 2644TIP3 H214242 2.671 0.111 -4.030 + 2645TIP3 OH214243 1.695 0.502 -3.378 + 2645TIP3 H114244 1.749 0.490 -3.458 + 2645TIP3 H214245 1.703 0.415 -3.335 + 2646TIP3 OH214246 2.423 0.696 -4.068 + 2646TIP3 H114247 2.394 0.784 -4.037 + 2646TIP3 H214248 2.345 0.642 -4.042 + 2647TIP3 OH214249 1.421 0.328 -2.848 + 2647TIP3 H114250 1.433 0.283 -2.762 + 2647TIP3 H214251 1.360 0.269 -2.894 + 2648TIP3 OH214252 2.118 0.283 -2.657 + 2648TIP3 H114253 2.083 0.254 -2.743 + 2648TIP3 H214254 2.209 0.250 -2.662 + 2649TIP3 OH214255 2.571 0.826 -2.882 + 2649TIP3 H114256 2.474 0.829 -2.888 + 2649TIP3 H214257 2.586 0.846 -2.789 + 2650TIP3 OH214258 3.129 0.033 -3.999 + 2650TIP3 H114259 3.066 0.013 -4.071 + 2650TIP3 H214260 3.139 0.128 -4.017 + 2651TIP3 OH214261 3.168 0.633 -2.724 + 2651TIP3 H114262 3.074 0.653 -2.743 + 2651TIP3 H214263 3.201 0.612 -2.814 + 2652TIP3 OH214264 2.957 0.889 -3.990 + 2652TIP3 H114265 2.918 0.814 -3.941 + 2652TIP3 H214266 2.980 0.847 -4.074 + 2653TIP3 OH214267 2.667 0.421 -3.257 + 2653TIP3 H114268 2.574 0.405 -3.280 + 2653TIP3 H214269 2.711 0.349 -3.305 + 2654TIP3 OH214270 1.930 0.830 -3.649 + 2654TIP3 H114271 1.973 0.915 -3.666 + 2654TIP3 H214272 1.839 0.847 -3.678 + 2655TIP3 OH214273 1.539 0.318 -4.198 + 2655TIP3 H114274 1.594 0.385 -4.153 + 2655TIP3 H214275 1.449 0.342 -4.168 + 2656TIP3 OH214276 2.115 0.599 -3.688 + 2656TIP3 H114277 2.083 0.689 -3.675 + 2656TIP3 H214278 2.043 0.548 -3.647 + 2657TIP3 OH214279 2.130 1.025 -3.054 + 2657TIP3 H114280 2.187 1.099 -3.083 + 2657TIP3 H214281 2.192 0.974 -3.000 + 2658TIP3 OH214282 1.975 1.119 -3.731 + 2658TIP3 H114283 1.879 1.133 -3.725 + 2658TIP3 H214284 2.010 1.207 -3.708 + 2659TIP3 OH214285 2.472 0.600 -3.097 + 2659TIP3 H114286 2.442 0.570 -3.010 + 2659TIP3 H214287 2.544 0.538 -3.116 + 2660TIP3 OH214288 2.686 0.720 -4.192 + 2660TIP3 H114289 2.733 0.676 -4.119 + 2660TIP3 H214290 2.595 0.716 -4.159 + 2661TIP3 OH214291 2.766 1.057 -2.858 + 2661TIP3 H114292 2.691 1.009 -2.899 + 2661TIP3 H214293 2.774 1.135 -2.916 + 2662TIP3 OH214294 3.178 1.174 -4.159 + 2662TIP3 H114295 3.246 1.244 -4.144 + 2662TIP3 H214296 3.096 1.222 -4.136 + 2663TIP3 OH214297 1.551 -0.207 -2.893 + 2663TIP3 H114298 1.459 -0.182 -2.914 + 2663TIP3 H214299 1.538 -0.291 -2.846 + 2664TIP3 OH214300 2.786 0.590 -3.966 + 2664TIP3 H114301 2.758 0.518 -3.906 + 2664TIP3 H214302 2.884 0.584 -3.959 + 2665TIP3 OH214303 1.525 0.969 -3.049 + 2665TIP3 H114304 1.555 0.878 -3.036 + 2665TIP3 H214305 1.551 1.008 -2.965 + 2666TIP3 OH214306 2.140 0.833 -4.321 + 2666TIP3 H114307 2.172 0.749 -4.357 + 2666TIP3 H214308 2.076 0.800 -4.255 + 2667TIP3 OH214309 1.986 0.787 -4.068 + 2667TIP3 H114310 2.045 0.732 -4.015 + 2667TIP3 H214311 2.014 0.878 -4.047 + 2668TIP3 OH214312 1.679 0.522 -4.035 + 2668TIP3 H114313 1.605 0.566 -3.989 + 2668TIP3 H214314 1.727 0.599 -4.071 + 2669TIP3 OH214315 2.447 -0.224 -3.035 + 2669TIP3 H114316 2.509 -0.197 -2.965 + 2669TIP3 H214317 2.399 -0.298 -2.994 + 2670TIP3 OH214318 2.506 -0.268 -3.921 + 2670TIP3 H114319 2.537 -0.221 -4.000 + 2670TIP3 H214320 2.559 -0.227 -3.851 + 2671TIP3 OH214321 2.291 0.947 -4.022 + 2671TIP3 H114322 2.210 0.998 -4.006 + 2671TIP3 H214323 2.336 1.004 -4.086 + 2672TIP3 OH214324 2.251 -0.077 -3.815 + 2672TIP3 H114325 2.330 -0.021 -3.801 + 2672TIP3 H214326 2.222 -0.094 -3.724 + 2673TIP3 OH214327 2.291 0.013 -2.900 + 2673TIP3 H114328 2.294 0.063 -2.817 + 2673TIP3 H214329 2.342 -0.066 -2.876 + 2674TIP3 OH214330 2.314 -0.375 -3.724 + 2674TIP3 H114331 2.295 -0.307 -3.658 + 2674TIP3 H214332 2.386 -0.332 -3.775 + 2675TIP3 OH214333 2.010 1.065 -4.025 + 2675TIP3 H114334 2.011 1.151 -4.072 + 2675TIP3 H214335 1.997 1.093 -3.932 + 2676TIP3 OH214336 1.886 -0.269 -4.079 + 2676TIP3 H114337 1.878 -0.198 -4.014 + 2676TIP3 H214338 1.961 -0.320 -4.044 + 2677TIP3 OH214339 2.917 -0.187 -2.812 + 2677TIP3 H114340 2.820 -0.175 -2.825 + 2677TIP3 H214341 2.941 -0.211 -2.902 + 2678TIP3 OH214342 2.767 0.197 -3.409 + 2678TIP3 H114343 2.685 0.151 -3.435 + 2678TIP3 H214344 2.816 0.126 -3.362 + 2679TIP3 OH214345 1.719 0.823 -4.157 + 2679TIP3 H114346 1.804 0.843 -4.114 + 2679TIP3 H214347 1.751 0.771 -4.233 + 2680TIP3 OH214348 1.544 0.037 -4.251 + 2680TIP3 H114349 1.558 0.133 -4.238 + 2680TIP3 H214350 1.455 0.036 -4.291 + 2681TIP3 OH214351 2.869 1.083 -3.270 + 2681TIP3 H114352 2.852 1.165 -3.320 + 2681TIP3 H214353 2.961 1.096 -3.244 + 2682TIP3 OH214354 1.631 -0.467 -3.371 + 2682TIP3 H114355 1.612 -0.469 -3.467 + 2682TIP3 H214356 1.596 -0.553 -3.340 + 2683TIP3 OH214357 1.523 0.892 -3.741 + 2683TIP3 H114358 1.438 0.937 -3.730 + 2683TIP3 H214359 1.557 0.933 -3.822 + 2684TIP3 OH214360 1.458 1.173 -2.628 + 2684TIP3 H114361 1.516 1.146 -2.554 + 2684TIP3 H214362 1.421 1.087 -2.655 + 2685TIP3 OH214363 1.926 1.073 -2.446 + 2685TIP3 H114364 2.001 1.014 -2.433 + 2685TIP3 H214365 1.903 1.054 -2.538 + 2686TIP3 OH214366 2.352 1.012 -4.313 + 2686TIP3 H114367 2.271 0.958 -4.322 + 2686TIP3 H214368 2.415 0.952 -4.356 + 2687TIP3 OH214369 2.575 0.908 -2.590 + 2687TIP3 H114370 2.539 0.825 -2.555 + 2687TIP3 H214371 2.646 0.928 -2.527 + 2688TIP3 OH214372 2.745 0.979 -4.285 + 2688TIP3 H114373 2.780 0.901 -4.240 + 2688TIP3 H214374 2.824 1.028 -4.316 + 2689TIP3 OH214375 1.458 0.538 -2.516 + 2689TIP3 H114376 1.468 0.444 -2.541 + 2689TIP3 H214377 1.383 0.565 -2.572 + 2690TIP3 OH214378 1.878 0.593 -4.298 + 2690TIP3 H114379 1.902 0.518 -4.242 + 2690TIP3 H214380 1.938 0.585 -4.374 + 2691TIP3 OH214381 2.114 0.556 -2.581 + 2691TIP3 H114382 2.088 0.586 -2.669 + 2691TIP3 H214383 2.126 0.460 -2.595 + 2692TIP3 OH214384 2.414 0.695 -4.349 + 2692TIP3 H114385 2.427 0.709 -4.254 + 2692TIP3 H214386 2.477 0.625 -4.370 + 2693TIP3 OH214387 2.655 0.517 -2.843 + 2693TIP3 H114388 2.733 0.571 -2.864 + 2693TIP3 H214389 2.585 0.583 -2.846 + 2694TIP3 OH214390 1.539 0.256 -2.587 + 2694TIP3 H114391 1.607 0.186 -2.588 + 2694TIP3 H214392 1.520 0.257 -2.491 + 2695TIP3 OH214393 1.987 0.385 -4.087 + 2695TIP3 H114394 1.923 0.338 -4.031 + 2695TIP3 H214395 2.020 0.314 -4.145 + 2696TIP3 OH214396 1.905 0.162 -2.858 + 2696TIP3 H114397 1.854 0.242 -2.835 + 2696TIP3 H214398 1.972 0.198 -2.918 + 2697TIP3 OH214399 2.103 0.196 -4.273 + 2697TIP3 H114400 2.104 0.176 -4.368 + 2697TIP3 H214401 2.199 0.194 -4.253 + 2698TIP3 OH214402 2.438 0.434 -2.499 + 2698TIP3 H114403 2.527 0.413 -2.531 + 2698TIP3 H214404 2.411 0.350 -2.460 + 2699TIP3 OH214405 1.966 -0.104 -2.741 + 2699TIP3 H114406 1.971 -0.173 -2.810 + 2699TIP3 H214407 1.944 -0.025 -2.793 + 2700TIP3 OH214408 2.000 -0.261 -2.996 + 2700TIP3 H114409 2.051 -0.209 -3.061 + 2700TIP3 H214410 1.909 -0.258 -3.032 + 2701TIP3 OH214411 2.154 0.283 -2.957 + 2701TIP3 H114412 2.238 0.274 -3.004 + 2701TIP3 H214413 2.124 0.371 -2.988 + 2702TIP3 OH214414 2.613 0.077 -2.480 + 2702TIP3 H114415 2.632 -0.017 -2.462 + 2702TIP3 H214416 2.703 0.114 -2.483 + 2703TIP3 OH214417 2.709 0.357 -2.628 + 2703TIP3 H114418 2.675 0.417 -2.698 + 2703TIP3 H214419 2.798 0.338 -2.665 + 2704TIP3 OH214420 1.788 0.076 -2.560 + 2704TIP3 H114421 1.732 -0.003 -2.554 + 2704TIP3 H214422 1.867 0.042 -2.605 + 2705TIP3 OH214423 2.074 -0.528 -2.962 + 2705TIP3 H114424 2.055 -0.432 -2.977 + 2705TIP3 H214425 2.003 -0.569 -3.015 + 2706TIP3 OH214426 2.197 -0.068 -2.581 + 2706TIP3 H114427 2.166 -0.097 -2.494 + 2706TIP3 H214428 2.117 -0.090 -2.635 + 2707TIP3 OH214429 2.451 -0.166 -2.696 + 2707TIP3 H114430 2.363 -0.162 -2.655 + 2707TIP3 H214431 2.498 -0.229 -2.638 + 2708TIP3 OH214432 2.640 -0.318 -2.523 + 2708TIP3 H114433 2.623 -0.413 -2.509 + 2708TIP3 H214434 2.618 -0.278 -2.437 + 2709TIP3 OH214435 1.650 -0.177 -2.576 + 2709TIP3 H114436 1.644 -0.252 -2.637 + 2709TIP3 H214437 1.630 -0.219 -2.490 + 2710TIP3 OH214438 2.055 -0.580 -2.680 + 2710TIP3 H114439 2.115 -0.656 -2.674 + 2710TIP3 H214440 2.054 -0.564 -2.776 + 2711TIP3 OH214441 2.154 -0.390 -2.500 + 2711TIP3 H114442 2.117 -0.451 -2.568 + 2711TIP3 H214443 2.082 -0.326 -2.487 + 2712TIP3 OH214444 2.063 1.321 -4.168 + 2712TIP3 H114445 2.160 1.323 -4.167 + 2712TIP3 H214446 2.041 1.368 -4.250 + 2713TIP3 OH214447 1.451 0.714 -4.193 + 2713TIP3 H114448 1.539 0.754 -4.200 + 2713TIP3 H214449 1.444 0.666 -4.277 + 2714TIP3 OH214450 1.347 1.273 -3.717 + 2714TIP3 H114451 1.279 1.233 -3.776 + 2714TIP3 H214452 1.357 1.202 -3.650 + 2715TIP3 OH214453 1.384 1.075 -3.519 + 2715TIP3 H114454 1.358 0.986 -3.491 + 2715TIP3 H214455 1.423 1.107 -3.436 + 2716TIP3 OH214456 3.141 1.202 -3.219 + 2716TIP3 H114457 3.157 1.196 -3.124 + 2716TIP3 H214458 3.228 1.228 -3.252 + 2717TIP3 OH214459 3.132 1.143 -2.932 + 2717TIP3 H114460 3.079 1.069 -2.967 + 2717TIP3 H214461 3.186 1.096 -2.867 + 2718TIP3 OH214462 2.931 0.688 -2.504 + 2718TIP3 H114463 2.843 0.692 -2.463 + 2718TIP3 H214464 2.976 0.767 -2.470 + 2719TIP3 OH214465 3.072 0.570 -3.930 + 2719TIP3 H114466 3.162 0.603 -3.913 + 2719TIP3 H214467 3.064 0.505 -3.857 + 2720TIP3 OH214468 3.117 0.371 -3.731 + 2720TIP3 H114469 3.049 0.315 -3.688 + 2720TIP3 H214470 3.184 0.382 -3.662 + 2721TIP3 OH214471 3.090 0.623 -3.233 + 2721TIP3 H114472 3.151 0.572 -3.289 + 2721TIP3 H214473 3.102 0.713 -3.266 + 2722TIP3 OH214474 2.962 0.916 -3.011 + 2722TIP3 H114475 2.888 0.953 -2.960 + 2722TIP3 H214476 2.915 0.877 -3.088 + 2723TIP3 OH214477 3.148 0.341 -4.109 + 2723TIP3 H114478 3.081 0.362 -4.175 + 2723TIP3 H214479 3.125 0.405 -4.040 + 2724TIP3 OH214480 2.969 0.078 -4.210 + 2724TIP3 H114481 2.992 0.148 -4.274 + 2724TIP3 H214482 2.993 -0.002 -4.258 + 2725TIP3 OH214483 2.911 0.185 -3.650 + 2725TIP3 H114484 2.902 0.090 -3.667 + 2725TIP3 H214485 2.872 0.194 -3.560 + 2726TIP3 OH214486 1.395 0.409 -3.280 + 2726TIP3 H114487 1.420 0.411 -3.374 + 2726TIP3 H214488 1.481 0.385 -3.240 + 2727TIP3 OH214489 2.971 0.379 -2.737 + 2727TIP3 H114490 3.043 0.316 -2.720 + 2727TIP3 H214491 3.018 0.461 -2.753 + 2728TIP3 OH214492 3.127 0.189 -2.615 + 2728TIP3 H114493 3.047 0.136 -2.637 + 2728TIP3 H214494 3.197 0.121 -2.617 + 2729TIP3 OH214495 2.888 -0.220 -4.320 + 2729TIP3 H114496 2.949 -0.270 -4.265 + 2729TIP3 H214497 2.809 -0.276 -4.323 + 2730TIP3 OH214498 2.890 -0.061 -3.835 + 2730TIP3 H114499 2.915 -0.156 -3.829 + 2730TIP3 H214500 2.972 -0.024 -3.873 + 2731TIP3 OH214501 2.920 -0.002 -3.289 + 2731TIP3 H114502 3.018 0.005 -3.291 + 2731TIP3 H214503 2.906 -0.002 -3.193 + 2732TIP3 OH214504 2.937 0.066 -3.007 + 2732TIP3 H114505 2.851 0.104 -2.980 + 2732TIP3 H214506 2.989 0.146 -3.028 + 2733TIP3 OH214507 1.388 -0.056 -2.643 + 2733TIP3 H114508 1.481 -0.080 -2.628 + 2733TIP3 H214509 1.344 -0.142 -2.631 + 2734TIP3 OH214510 3.198 -0.517 -2.476 + 2734TIP3 H114511 3.232 -0.586 -2.535 + 2734TIP3 H214512 3.196 -0.439 -2.535 + 2735TIP3 OH214513 2.941 -0.336 -3.831 + 2735TIP3 H114514 2.957 -0.375 -3.743 + 2735TIP3 H214515 2.866 -0.391 -3.862 + 2736TIP3 OH214516 1.463 -0.224 -3.359 + 2736TIP3 H114517 1.508 -0.309 -3.352 + 2736TIP3 H214518 1.532 -0.164 -3.325 + 2737TIP3 OH214519 1.317 0.044 -3.255 + 2737TIP3 H114520 1.375 0.038 -3.333 + 2737TIP3 H214521 1.355 0.120 -3.209 + 2738TIP3 OH214522 3.129 -0.315 -2.653 + 2738TIP3 H114523 3.041 -0.273 -2.648 + 2738TIP3 H214524 3.117 -0.370 -2.733 + 2739TIP3 OH214525 3.145 -0.299 -4.176 + 2739TIP3 H114526 3.170 -0.373 -4.233 + 2739TIP3 H214527 3.228 -0.249 -4.172 + 2740TIP3 OH214528 1.367 -0.321 -3.852 + 2740TIP3 H114529 1.272 -0.319 -3.872 + 2740TIP3 H214530 1.405 -0.262 -3.919 + 2741TIP3 OH214531 2.828 1.204 -3.641 + 2741TIP3 H114532 2.876 1.176 -3.721 + 2741TIP3 H214533 2.899 1.239 -3.586 + 2742TIP3 OH214534 1.371 -0.435 -3.036 + 2742TIP3 H114535 1.302 -0.461 -2.974 + 2742TIP3 H214536 1.320 -0.383 -3.100 + 2743TIP3 OH214537 1.570 0.881 -2.565 + 2743TIP3 H114538 1.499 0.870 -2.631 + 2743TIP3 H214539 1.522 0.870 -2.482 + 2744TIP3 OH214540 1.854 0.974 -2.999 + 2744TIP3 H114541 1.824 1.060 -3.035 + 2744TIP3 H214542 1.949 0.981 -3.016 + 2745TIP3 OH214543 2.304 1.105 -2.697 + 2745TIP3 H114544 2.321 1.086 -2.603 + 2745TIP3 H214545 2.388 1.148 -2.724 + 2746TIP3 OH214546 2.534 1.250 -2.774 + 2746TIP3 H114547 2.602 1.185 -2.798 + 2746TIP3 H214548 2.565 1.279 -2.686 + 2747TIP3 OH214549 3.022 -0.495 -2.862 + 2747TIP3 H114550 2.939 -0.470 -2.906 + 2747TIP3 H214551 3.031 -0.588 -2.891 + 2748TIP3 OH214552 1.589 1.270 -2.967 + 2748TIP3 H114553 1.530 1.334 -3.010 + 2748TIP3 H214554 1.557 1.275 -2.876 + 2749TIP3 OH214555 1.841 1.247 -3.110 + 2749TIP3 H114556 1.755 1.265 -3.067 + 2749TIP3 H214557 1.844 1.315 -3.180 + 2750TIP3 OH214558 2.315 1.245 -3.155 + 2750TIP3 H114559 2.278 1.289 -3.233 + 2750TIP3 H214560 2.324 1.320 -3.093 + 2751TIP3 OH214561 2.549 1.118 -3.062 + 2751TIP3 H114562 2.464 1.152 -3.097 + 2751TIP3 H214563 2.605 1.197 -3.066 + 2752TIP3 OH214564 2.803 1.291 -3.044 + 2752TIP3 H114565 2.798 1.386 -3.067 + 2752TIP3 H214566 2.830 1.253 -3.129 + 2753TIP3 OH214567 1.549 1.148 -3.272 + 2753TIP3 H114568 1.548 1.099 -3.187 + 2753TIP3 H214569 1.624 1.105 -3.316 + 2754TIP3 OH214570 1.750 1.025 -3.425 + 2754TIP3 H114571 1.736 0.931 -3.403 + 2754TIP3 H214572 1.843 1.038 -3.397 + 2755TIP3 OH214573 2.027 1.070 -3.339 + 2755TIP3 H114574 2.046 0.978 -3.363 + 2755TIP3 H214575 2.034 1.065 -3.243 + 2756TIP3 OH214576 2.360 -0.341 -3.409 + 2756TIP3 H114577 2.291 -0.409 -3.395 + 2756TIP3 H214578 2.421 -0.387 -3.469 + 2757TIP3 OH214579 2.857 -0.538 -3.363 + 2757TIP3 H114580 2.932 -0.495 -3.407 + 2757TIP3 H214581 2.782 -0.511 -3.418 + 2758TIP3 OH214582 3.060 -0.428 -3.580 + 2758TIP3 H114583 3.134 -0.474 -3.623 + 2758TIP3 H214584 3.095 -0.338 -3.568 + 2759TIP3 OH214585 1.596 -0.470 -3.652 + 2759TIP3 H114586 1.510 -0.482 -3.697 + 2759TIP3 H214587 1.638 -0.556 -3.668 + 2760TIP3 OH214588 1.474 -0.515 -4.081 + 2760TIP3 H114589 1.533 -0.452 -4.127 + 2760TIP3 H214590 1.441 -0.460 -4.008 + 2761TIP3 OH214591 2.043 -0.489 -3.665 + 2761TIP3 H114592 2.133 -0.456 -3.680 + 2761TIP3 H214593 2.041 -0.496 -3.569 + 2762TIP3 OH214594 2.602 -0.483 -3.524 + 2762TIP3 H114595 2.628 -0.497 -3.616 + 2762TIP3 H214596 2.564 -0.569 -3.500 + 2763TIP3 OH214597 2.707 -0.485 -3.919 + 2763TIP3 H114598 2.628 -0.438 -3.953 + 2763TIP3 H214599 2.675 -0.577 -3.919 + 2764TIP3 OH214600 1.480 1.075 -3.962 + 2764TIP3 H114601 1.411 1.072 -4.031 + 2764TIP3 H214602 1.483 1.170 -3.945 + 2765TIP3 OH214603 1.641 -0.345 -4.227 + 2765TIP3 H114604 1.698 -0.400 -4.284 + 2765TIP3 H214605 1.708 -0.292 -4.180 + 2766TIP3 OH214606 2.152 -0.324 -3.958 + 2766TIP3 H114607 2.194 -0.377 -3.888 + 2766TIP3 H214608 2.178 -0.236 -3.929 + 2767TIP3 OH214609 2.362 1.241 -4.146 + 2767TIP3 H114610 2.459 1.251 -4.153 + 2767TIP3 H214611 2.348 1.177 -4.218 + 2768TIP3 OH214612 3.024 1.158 -3.885 + 2768TIP3 H114613 2.993 1.074 -3.926 + 2768TIP3 H214614 2.999 1.224 -3.953 + 2769TIP3 OH214615 1.577 -0.446 -2.703 + 2769TIP3 H114616 1.534 -0.524 -2.664 + 2769TIP3 H214617 1.668 -0.458 -2.671 + 2770TIP3 OH214618 1.812 -0.507 -2.529 + 2770TIP3 H114619 1.895 -0.544 -2.566 + 2770TIP3 H214620 1.778 -0.585 -2.481 + 2771TIP3 OH214621 1.687 1.190 -4.231 + 2771TIP3 H114622 1.639 1.202 -4.148 + 2771TIP3 H214623 1.746 1.116 -4.214 + 2772TIP3 OH214624 2.631 -0.599 -2.511 + 2772TIP3 H114625 2.632 -0.637 -2.421 + 2772TIP3 H214626 2.724 -0.609 -2.537 + 2773TIP3 OH214627 2.963 1.038 -2.641 + 2773TIP3 H114628 2.890 1.017 -2.702 + 2773TIP3 H214629 2.943 1.131 -2.621 + 2774TIP3 OH214630 4.223 0.348 -3.319 + 2774TIP3 H114631 4.284 0.311 -3.253 + 2774TIP3 H214632 4.243 0.298 -3.399 + 2775TIP3 OH214633 3.514 0.308 -3.153 + 2775TIP3 H114634 3.512 0.232 -3.092 + 2775TIP3 H214635 3.585 0.361 -3.114 + 2776TIP3 OH214636 3.581 0.772 -3.305 + 2776TIP3 H114637 3.556 0.680 -3.329 + 2776TIP3 H214638 3.673 0.757 -3.278 + 2777TIP3 OH214639 3.281 0.115 -3.763 + 2777TIP3 H114640 3.235 0.200 -3.754 + 2777TIP3 H214641 3.212 0.060 -3.805 + 2778TIP3 OH214642 3.362 0.358 -3.576 + 2778TIP3 H114643 3.374 0.273 -3.530 + 2778TIP3 H214644 3.445 0.363 -3.626 + 2779TIP3 OH214645 4.131 0.605 -3.260 + 2779TIP3 H114646 4.145 0.525 -3.314 + 2779TIP3 H214647 4.195 0.586 -3.190 + 2780TIP3 OH214648 3.745 -0.162 -3.506 + 2780TIP3 H114649 3.756 -0.078 -3.554 + 2780TIP3 H214650 3.709 -0.219 -3.576 + 2781TIP3 OH214651 3.414 0.109 -3.454 + 2781TIP3 H114652 3.474 0.058 -3.397 + 2781TIP3 H214653 3.420 0.058 -3.537 + 2782TIP3 OH214654 3.952 0.242 -3.504 + 2782TIP3 H114655 4.027 0.188 -3.473 + 2782TIP3 H214656 3.902 0.175 -3.554 + 2783TIP3 OH214657 3.627 -0.283 -3.090 + 2783TIP3 H114658 3.584 -0.237 -3.163 + 2783TIP3 H214659 3.560 -0.275 -3.020 + 2784TIP3 OH214660 3.918 0.498 -3.075 + 2784TIP3 H114661 3.841 0.551 -3.047 + 2784TIP3 H214662 3.977 0.566 -3.111 + 2785TIP3 OH214663 3.583 -0.080 -3.296 + 2785TIP3 H114664 3.650 -0.025 -3.250 + 2785TIP3 H214665 3.641 -0.120 -3.366 + 2786TIP3 OH214666 3.716 0.688 -3.004 + 2786TIP3 H114667 3.712 0.781 -3.033 + 2786TIP3 H214668 3.629 0.680 -2.960 + 2787TIP3 OH214669 3.353 0.660 -3.921 + 2787TIP3 H114670 3.320 0.704 -4.002 + 2787TIP3 H214671 3.361 0.734 -3.856 + 2788TIP3 OH214672 4.041 -0.547 -3.366 + 2788TIP3 H114673 4.011 -0.641 -3.372 + 2788TIP3 H214674 3.957 -0.504 -3.339 + 2789TIP3 OH214675 4.264 0.339 -3.916 + 2789TIP3 H114676 4.200 0.411 -3.928 + 2789TIP3 H214677 4.338 0.370 -3.970 + 2790TIP3 OH214678 4.288 0.197 -4.213 + 2790TIP3 H114679 4.354 0.200 -4.142 + 2790TIP3 H214680 4.298 0.108 -4.247 + 2791TIP3 OH214681 3.762 0.433 -3.618 + 2791TIP3 H114682 3.729 0.387 -3.697 + 2791TIP3 H214683 3.822 0.367 -3.580 + 2792TIP3 OH214684 3.901 0.774 -3.342 + 2792TIP3 H114685 3.886 0.730 -3.427 + 2792TIP3 H214686 3.980 0.727 -3.309 + 2793TIP3 OH214687 3.814 0.317 -3.269 + 2793TIP3 H114688 3.875 0.312 -3.345 + 2793TIP3 H214689 3.859 0.380 -3.210 + 2794TIP3 OH214690 3.905 0.752 -2.788 + 2794TIP3 H114691 3.853 0.814 -2.734 + 2794TIP3 H214692 3.839 0.723 -2.853 + 2795TIP3 OH214693 3.595 0.389 -2.873 + 2795TIP3 H114694 3.599 0.443 -2.792 + 2795TIP3 H214695 3.499 0.372 -2.880 + 2796TIP3 OH214696 4.252 0.960 -3.697 + 2796TIP3 H114697 4.299 1.014 -3.632 + 2796TIP3 H214698 4.197 1.026 -3.740 + 2797TIP3 OH214699 3.710 0.967 -2.701 + 2797TIP3 H114700 3.698 0.966 -2.798 + 2797TIP3 H214701 3.623 0.938 -2.668 + 2798TIP3 OH214702 3.652 0.309 -3.864 + 2798TIP3 H114703 3.624 0.383 -3.920 + 2798TIP3 H214704 3.586 0.241 -3.885 + 2799TIP3 OH214705 3.256 0.575 -2.990 + 2799TIP3 H114706 3.212 0.573 -3.077 + 2799TIP3 H214707 3.269 0.480 -2.972 + 2800TIP3 OH214708 3.263 0.871 -3.299 + 2800TIP3 H114709 3.353 0.838 -3.292 + 2800TIP3 H214710 3.257 0.927 -3.220 + 2801TIP3 OH214711 4.170 0.853 -2.839 + 2801TIP3 H114712 4.181 0.938 -2.794 + 2801TIP3 H214713 4.080 0.825 -2.814 + 2802TIP3 OH214714 4.184 1.232 -3.849 + 2802TIP3 H114715 4.209 1.238 -3.942 + 2802TIP3 H214716 4.207 1.318 -3.812 + 2803TIP3 OH214717 3.573 1.145 -3.680 + 2803TIP3 H114718 3.591 1.102 -3.594 + 2803TIP3 H214719 3.488 1.105 -3.703 + 2804TIP3 OH214720 3.475 0.731 -2.866 + 2804TIP3 H114721 3.502 0.684 -2.784 + 2804TIP3 H214722 3.401 0.675 -2.899 + 2805TIP3 OH214723 3.791 -0.421 -3.304 + 2805TIP3 H114724 3.704 -0.444 -3.340 + 2805TIP3 H214725 3.763 -0.365 -3.229 + 2806TIP3 OH214726 4.247 -0.499 -2.838 + 2806TIP3 H114727 4.235 -0.590 -2.805 + 2806TIP3 H214728 4.157 -0.488 -2.878 + 2807TIP3 OH214729 4.223 -0.214 -4.202 + 2807TIP3 H114730 4.157 -0.229 -4.133 + 2807TIP3 H214731 4.195 -0.280 -4.268 + 2808TIP3 OH214732 3.783 0.058 -3.148 + 2808TIP3 H114733 3.720 0.065 -3.074 + 2808TIP3 H214734 3.783 0.149 -3.185 + 2809TIP3 OH214735 3.774 0.067 -3.662 + 2809TIP3 H114736 3.678 0.053 -3.676 + 2809TIP3 H214737 3.808 0.044 -3.751 + 2810TIP3 OH214738 4.288 0.097 -3.745 + 2810TIP3 H114739 4.264 0.189 -3.768 + 2810TIP3 H214740 4.317 0.061 -3.829 + 2811TIP3 OH214741 4.251 0.147 -2.627 + 2811TIP3 H114742 4.198 0.065 -2.614 + 2811TIP3 H214743 4.340 0.109 -2.630 + 2812TIP3 OH214744 3.516 0.075 -2.963 + 2812TIP3 H114745 3.543 0.100 -2.874 + 2812TIP3 H214746 3.481 -0.015 -2.947 + 2813TIP3 OH214747 3.898 -0.178 -4.309 + 2813TIP3 H114748 3.859 -0.215 -4.228 + 2813TIP3 H214749 3.820 -0.134 -4.348 + 2814TIP3 OH214750 3.204 -0.176 -3.599 + 2814TIP3 H114751 3.264 -0.189 -3.524 + 2814TIP3 H214752 3.248 -0.221 -3.673 + 2815TIP3 OH214753 3.358 -0.137 -4.038 + 2815TIP3 H114754 3.413 -0.089 -4.103 + 2815TIP3 H214755 3.289 -0.072 -4.018 + 2816TIP3 OH214756 4.349 0.204 -3.024 + 2816TIP3 H114757 4.379 0.133 -3.085 + 2816TIP3 H214758 4.281 0.155 -2.976 + 2817TIP3 OH214759 4.049 -0.191 -3.556 + 2817TIP3 H114760 3.954 -0.193 -3.533 + 2817TIP3 H214761 4.088 -0.190 -3.467 + 2818TIP3 OH214762 3.513 -0.053 -3.693 + 2818TIP3 H114763 3.427 -0.032 -3.734 + 2818TIP3 H214764 3.539 -0.136 -3.738 + 2819TIP3 OH214765 3.866 -0.014 -3.922 + 2819TIP3 H114766 3.963 -0.014 -3.918 + 2819TIP3 H214767 3.845 0.043 -3.997 + 2820TIP3 OH214768 3.728 0.104 -4.162 + 2820TIP3 H114769 3.666 0.047 -4.212 + 2820TIP3 H214770 3.806 0.106 -4.219 + 2821TIP3 OH214771 3.583 0.579 -2.647 + 2821TIP3 H114772 3.650 0.585 -2.575 + 2821TIP3 H214773 3.502 0.573 -2.592 + 2822TIP3 OH214774 4.149 0.057 -3.414 + 2822TIP3 H114775 4.213 0.002 -3.461 + 2822TIP3 H214776 4.156 0.022 -3.323 + 2823TIP3 OH214777 3.682 -0.284 -3.766 + 2823TIP3 H114778 3.625 -0.359 -3.742 + 2823TIP3 H214779 3.765 -0.329 -3.787 + 2824TIP3 OH214780 4.054 -0.080 -3.154 + 2824TIP3 H114781 3.977 -0.022 -3.157 + 2824TIP3 H214782 4.101 -0.050 -3.075 + 2825TIP3 OH214783 4.068 0.548 -3.955 + 2825TIP3 H114784 3.991 0.499 -3.990 + 2825TIP3 H214785 4.048 0.557 -3.859 + 2826TIP3 OH214786 4.229 0.571 -2.852 + 2826TIP3 H114787 4.196 0.527 -2.773 + 2826TIP3 H214788 4.208 0.665 -2.838 + 2827TIP3 OH214789 3.580 0.502 -3.377 + 2827TIP3 H114790 3.635 0.489 -3.456 + 2827TIP3 H214791 3.588 0.416 -3.333 + 2828TIP3 OH214792 4.284 0.690 -4.051 + 2828TIP3 H114793 4.252 0.780 -4.031 + 2828TIP3 H214794 4.208 0.637 -4.020 + 2829TIP3 OH214795 3.304 0.329 -2.851 + 2829TIP3 H114796 3.320 0.284 -2.766 + 2829TIP3 H214797 3.244 0.268 -2.897 + 2830TIP3 OH214798 4.003 0.283 -2.652 + 2830TIP3 H114799 3.965 0.246 -2.734 + 2830TIP3 H214800 4.095 0.251 -2.658 + 2831TIP3 OH214801 3.816 0.829 -3.656 + 2831TIP3 H114802 3.857 0.916 -3.665 + 2831TIP3 H214803 3.723 0.849 -3.673 + 2832TIP3 OH214804 3.423 0.324 -4.203 + 2832TIP3 H114805 3.476 0.385 -4.150 + 2832TIP3 H214806 3.333 0.339 -4.168 + 2833TIP3 OH214807 3.996 0.599 -3.690 + 2833TIP3 H114808 3.964 0.689 -3.676 + 2833TIP3 H214809 3.925 0.547 -3.648 + 2834TIP3 OH214810 4.020 1.028 -3.053 + 2834TIP3 H114811 4.079 1.099 -3.085 + 2834TIP3 H214812 4.082 0.977 -2.998 + 2835TIP3 OH214813 3.859 1.120 -3.737 + 2835TIP3 H114814 3.764 1.134 -3.723 + 2835TIP3 H214815 3.897 1.205 -3.708 + 2836TIP3 OH214816 3.436 -0.205 -2.891 + 2836TIP3 H114817 3.345 -0.182 -2.916 + 2836TIP3 H214818 3.423 -0.294 -2.851 + 2837TIP3 OH214819 3.413 0.969 -3.050 + 2837TIP3 H114820 3.441 0.877 -3.033 + 2837TIP3 H214821 3.434 1.009 -2.965 + 2838TIP3 OH214822 3.975 0.821 -4.380 + 2838TIP3 H114823 4.043 0.752 -4.392 + 2838TIP3 H214824 3.946 0.801 -4.288 + 2839TIP3 OH214825 3.875 0.782 -4.071 + 2839TIP3 H114826 3.930 0.728 -4.012 + 2839TIP3 H214827 3.900 0.873 -4.045 + 2840TIP3 OH214828 3.563 0.525 -4.041 + 2840TIP3 H114829 3.488 0.562 -3.990 + 2840TIP3 H214830 3.615 0.605 -4.056 + 2841TIP3 OH214831 4.330 -0.166 -2.988 + 2841TIP3 H114832 4.385 -0.228 -2.940 + 2841TIP3 H214833 4.292 -0.222 -3.057 + 2842TIP3 OH214834 4.162 0.949 -4.030 + 2842TIP3 H114835 4.088 1.004 -4.000 + 2842TIP3 H214836 4.216 1.014 -4.076 + 2843TIP3 OH214837 4.119 -0.101 -3.813 + 2843TIP3 H114838 4.183 -0.034 -3.780 + 2843TIP3 H214839 4.081 -0.127 -3.727 + 2844TIP3 OH214840 4.161 0.012 -2.893 + 2844TIP3 H114841 4.186 0.058 -2.812 + 2844TIP3 H214842 4.231 -0.056 -2.901 + 2845TIP3 OH214843 4.198 -0.383 -3.694 + 2845TIP3 H114844 4.168 -0.304 -3.644 + 2845TIP3 H214845 4.272 -0.348 -3.746 + 2846TIP3 OH214846 3.889 1.064 -4.027 + 2846TIP3 H114847 3.898 1.150 -4.072 + 2846TIP3 H214848 3.878 1.091 -3.933 + 2847TIP3 OH214849 3.770 -0.267 -4.084 + 2847TIP3 H114850 3.761 -0.202 -4.012 + 2847TIP3 H214851 3.837 -0.328 -4.049 + 2848TIP3 OH214852 3.611 0.823 -4.181 + 2848TIP3 H114853 3.681 0.857 -4.122 + 2848TIP3 H214854 3.662 0.754 -4.227 + 2849TIP3 OH214855 3.434 0.038 -4.260 + 2849TIP3 H114856 3.444 0.133 -4.240 + 2849TIP3 H214857 3.341 0.034 -4.290 + 2850TIP3 OH214858 3.488 -0.479 -3.360 + 2850TIP3 H114859 3.484 -0.492 -3.456 + 2850TIP3 H214860 3.482 -0.572 -3.329 + 2851TIP3 OH214861 3.404 0.887 -3.746 + 2851TIP3 H114862 3.324 0.936 -3.724 + 2851TIP3 H214863 3.441 0.937 -3.819 + 2852TIP3 OH214864 3.345 1.173 -2.629 + 2852TIP3 H114865 3.404 1.145 -2.556 + 2852TIP3 H214866 3.307 1.088 -2.657 + 2853TIP3 OH214867 3.816 1.082 -2.453 + 2853TIP3 H114868 3.881 1.014 -2.428 + 2853TIP3 H214869 3.790 1.052 -2.541 + 2854TIP3 OH214870 4.232 1.016 -4.323 + 2854TIP3 H114871 4.157 0.955 -4.321 + 2854TIP3 H214872 4.302 0.959 -4.359 + 2855TIP3 OH214873 3.342 0.538 -2.518 + 2855TIP3 H114874 3.350 0.445 -2.547 + 2855TIP3 H214875 3.264 0.566 -2.569 + 2856TIP3 OH214876 3.790 0.599 -4.322 + 2856TIP3 H114877 3.756 0.536 -4.257 + 2856TIP3 H214878 3.872 0.554 -4.347 + 2857TIP3 OH214879 4.010 0.559 -2.586 + 2857TIP3 H114880 3.976 0.587 -2.672 + 2857TIP3 H214881 4.018 0.461 -2.597 + 2858TIP3 OH214882 4.264 0.688 -4.346 + 2858TIP3 H114883 4.315 0.721 -4.269 + 2858TIP3 H214884 4.323 0.619 -4.378 + 2859TIP3 OH214885 3.428 0.252 -2.599 + 2859TIP3 H114886 3.500 0.186 -2.600 + 2859TIP3 H214887 3.422 0.270 -2.504 + 2860TIP3 OH214888 3.868 0.385 -4.091 + 2860TIP3 H114889 3.806 0.341 -4.031 + 2860TIP3 H214890 3.903 0.310 -4.142 + 2861TIP3 OH214891 3.797 0.167 -2.852 + 2861TIP3 H114892 3.740 0.243 -2.834 + 2861TIP3 H214893 3.850 0.198 -2.926 + 2862TIP3 OH214894 3.995 0.201 -4.277 + 2862TIP3 H114895 3.994 0.174 -4.370 + 2862TIP3 H214896 4.090 0.213 -4.261 + 2863TIP3 OH214897 4.286 0.413 -2.487 + 2863TIP3 H114898 4.359 0.378 -2.539 + 2863TIP3 H214899 4.266 0.335 -2.433 + 2864TIP3 OH214900 3.858 -0.105 -2.739 + 2864TIP3 H114901 3.860 -0.172 -2.810 + 2864TIP3 H214902 3.838 -0.024 -2.790 + 2865TIP3 OH214903 3.886 -0.257 -2.997 + 2865TIP3 H114904 3.932 -0.205 -3.065 + 2865TIP3 H214905 3.795 -0.264 -3.032 + 2866TIP3 OH214906 4.068 0.283 -2.961 + 2866TIP3 H114907 4.135 0.274 -3.030 + 2866TIP3 H214908 4.027 0.368 -2.985 + 2867TIP3 OH214909 3.674 0.077 -2.565 + 2867TIP3 H114910 3.619 -0.004 -2.561 + 2867TIP3 H214911 3.755 0.043 -2.607 + 2868TIP3 OH214912 3.993 -0.511 -2.961 + 2868TIP3 H114913 3.955 -0.422 -2.973 + 2868TIP3 H214914 3.924 -0.564 -3.007 + 2869TIP3 OH214915 4.106 -0.080 -2.586 + 2869TIP3 H114916 4.069 -0.107 -2.500 + 2869TIP3 H214917 4.031 -0.101 -2.644 + 2870TIP3 OH214918 3.539 -0.177 -2.579 + 2870TIP3 H114919 3.531 -0.249 -2.645 + 2870TIP3 H214920 3.519 -0.225 -2.497 + 2871TIP3 OH214921 3.947 -0.577 -2.676 + 2871TIP3 H114922 4.000 -0.658 -2.670 + 2871TIP3 H214923 3.939 -0.566 -2.772 + 2872TIP3 OH214924 4.049 -0.389 -2.501 + 2872TIP3 H114925 4.008 -0.454 -2.562 + 2872TIP3 H214926 3.976 -0.327 -2.486 + 2873TIP3 OH214927 3.961 1.306 -4.175 + 2873TIP3 H114928 4.054 1.327 -4.161 + 2873TIP3 H214929 3.933 1.372 -4.240 + 2874TIP3 OH214930 3.331 0.725 -4.201 + 2874TIP3 H114931 3.425 0.749 -4.200 + 2874TIP3 H214932 3.325 0.658 -4.272 + 2875TIP3 OH214933 3.237 1.269 -3.721 + 2875TIP3 H114934 3.164 1.234 -3.776 + 2875TIP3 H214935 3.242 1.202 -3.650 + 2876TIP3 OH214936 3.273 1.073 -3.520 + 2876TIP3 H114937 3.243 0.986 -3.490 + 2876TIP3 H214938 3.307 1.108 -3.436 + 2877TIP3 OH214939 3.280 0.409 -3.280 + 2877TIP3 H114940 3.306 0.411 -3.374 + 2877TIP3 H214941 3.366 0.385 -3.239 + 2878TIP3 OH214942 3.272 -0.058 -2.640 + 2878TIP3 H114943 3.365 -0.085 -2.636 + 2878TIP3 H214944 3.227 -0.144 -2.632 + 2879TIP3 OH214945 3.350 -0.231 -3.360 + 2879TIP3 H114946 3.390 -0.320 -3.352 + 2879TIP3 H214947 3.422 -0.175 -3.325 + 2880TIP3 OH214948 3.203 0.043 -3.255 + 2880TIP3 H114949 3.261 0.036 -3.333 + 2880TIP3 H214950 3.241 0.119 -3.210 + 2881TIP3 OH214951 3.251 -0.317 -3.848 + 2881TIP3 H114952 3.157 -0.320 -3.871 + 2881TIP3 H214953 3.290 -0.263 -3.918 + 2882TIP3 OH214954 3.252 -0.433 -3.030 + 2882TIP3 H114955 3.178 -0.453 -2.972 + 2882TIP3 H214956 3.207 -0.385 -3.102 + 2883TIP3 OH214957 3.456 0.881 -2.567 + 2883TIP3 H114958 3.383 0.872 -2.630 + 2883TIP3 H214959 3.411 0.867 -2.482 + 2884TIP3 OH214960 3.740 0.973 -3.001 + 2884TIP3 H114961 3.709 1.059 -3.035 + 2884TIP3 H214962 3.836 0.982 -3.017 + 2885TIP3 OH214963 4.221 1.134 -2.710 + 2885TIP3 H114964 4.205 1.100 -2.621 + 2885TIP3 H214965 4.315 1.158 -2.702 + 2886TIP3 OH214966 3.478 1.270 -2.966 + 2886TIP3 H114967 3.418 1.332 -3.010 + 2886TIP3 H214968 3.443 1.271 -2.877 + 2887TIP3 OH214969 3.729 1.246 -3.109 + 2887TIP3 H114970 3.644 1.265 -3.065 + 2887TIP3 H214971 3.733 1.316 -3.177 + 2888TIP3 OH214972 4.197 1.224 -3.155 + 2888TIP3 H114973 4.178 1.273 -3.236 + 2888TIP3 H214974 4.259 1.283 -3.109 + 2889TIP3 OH214975 3.435 1.149 -3.271 + 2889TIP3 H114976 3.433 1.099 -3.186 + 2889TIP3 H214977 3.511 1.104 -3.315 + 2890TIP3 OH214978 3.637 1.023 -3.429 + 2890TIP3 H114979 3.620 0.931 -3.401 + 2890TIP3 H214980 3.727 1.038 -3.395 + 2891TIP3 OH214981 3.913 1.071 -3.340 + 2891TIP3 H114982 3.932 0.978 -3.360 + 2891TIP3 H214983 3.921 1.070 -3.243 + 2892TIP3 OH214984 4.260 -0.373 -3.404 + 2892TIP3 H114985 4.179 -0.426 -3.391 + 2892TIP3 H214986 4.295 -0.412 -3.484 + 2893TIP3 OH214987 3.490 -0.473 -3.652 + 2893TIP3 H114988 3.401 -0.489 -3.690 + 2893TIP3 H214989 3.527 -0.563 -3.653 + 2894TIP3 OH214990 3.356 -0.513 -4.082 + 2894TIP3 H114991 3.418 -0.451 -4.127 + 2894TIP3 H214992 3.327 -0.461 -4.006 + 2895TIP3 OH214993 3.931 -0.474 -3.665 + 2895TIP3 H114994 4.027 -0.461 -3.670 + 2895TIP3 H214995 3.920 -0.499 -3.573 + 2896TIP3 OH214996 3.371 1.075 -3.969 + 2896TIP3 H114997 3.296 1.073 -4.031 + 2896TIP3 H214998 3.368 1.168 -3.941 + 2897TIP3 OH214999 3.528 -0.339 -4.232 + 2897TIP3 H115000 3.580 -0.404 -4.281 + 2897TIP3 H215001 3.597 -0.294 -4.180 + 2898TIP3 OH215002 4.074 -0.324 -3.968 + 2898TIP3 H115003 4.061 -0.388 -3.896 + 2898TIP3 H215004 4.061 -0.239 -3.921 + 2899TIP3 OH215005 4.271 1.225 -4.142 + 2899TIP3 H115006 4.355 1.268 -4.163 + 2899TIP3 H215007 4.254 1.172 -4.223 + 2900TIP3 OH215008 3.460 -0.444 -2.698 + 2900TIP3 H115009 3.420 -0.525 -2.662 + 2900TIP3 H215010 3.553 -0.460 -2.679 + 2901TIP3 OH215011 3.701 -0.508 -2.526 + 2901TIP3 H115012 3.782 -0.544 -2.567 + 2901TIP3 H215013 3.665 -0.588 -2.483 + 2902TIP3 OH215014 3.574 1.185 -4.230 + 2902TIP3 H115015 3.525 1.208 -4.150 + 2902TIP3 H215016 3.629 1.111 -4.203 + 2903TIP3 OH215017 -3.161 2.289 -3.628 + 2903TIP3 H115018 -3.160 2.385 -3.615 + 2903TIP3 H215019 -3.237 2.278 -3.685 + 2904TIP3 OH215020 -3.274 2.234 -3.321 + 2904TIP3 H115021 -3.276 2.179 -3.241 + 2904TIP3 H215022 -3.303 2.172 -3.389 + 2905TIP3 OH215023 -4.027 2.193 -3.157 + 2905TIP3 H115024 -4.032 2.120 -3.092 + 2905TIP3 H215025 -3.960 2.249 -3.116 + 2906TIP3 OH215026 -2.908 2.508 -3.488 + 2906TIP3 H115027 -2.944 2.438 -3.432 + 2906TIP3 H215028 -2.878 2.571 -3.421 + 2907TIP3 OH215029 -3.960 2.655 -3.304 + 2907TIP3 H115030 -3.988 2.565 -3.331 + 2907TIP3 H215031 -3.865 2.640 -3.286 + 2908TIP3 OH215032 -4.210 2.021 -3.870 + 2908TIP3 H115033 -4.237 2.108 -3.838 + 2908TIP3 H215034 -4.296 1.980 -3.887 + 2909TIP3 OH215035 -4.206 2.227 -3.603 + 2909TIP3 H115036 -4.186 2.170 -3.527 + 2909TIP3 H215037 -4.123 2.274 -3.616 + 2910TIP3 OH215038 -3.201 3.044 -3.432 + 2910TIP3 H115039 -3.143 2.973 -3.464 + 2910TIP3 H215040 -3.228 3.011 -3.345 + 2911TIP3 OH215041 -3.426 2.485 -3.264 + 2911TIP3 H115042 -3.392 2.413 -3.321 + 2911TIP3 H215043 -3.345 2.501 -3.211 + 2912TIP3 OH215044 -2.561 1.637 -3.198 + 2912TIP3 H115045 -2.534 1.699 -3.128 + 2912TIP3 H215046 -2.500 1.664 -3.270 + 2913TIP3 OH215047 -3.096 1.918 -3.212 + 2913TIP3 H115048 -3.083 1.822 -3.207 + 2913TIP3 H215049 -3.105 1.932 -3.308 + 2914TIP3 OH215050 -3.799 1.719 -3.506 + 2914TIP3 H115051 -3.785 1.805 -3.550 + 2914TIP3 H215052 -3.835 1.667 -3.580 + 2915TIP3 OH215053 -3.016 1.734 -3.675 + 2915TIP3 H115054 -2.957 1.693 -3.608 + 2915TIP3 H215055 -2.951 1.780 -3.730 + 2916TIP3 OH215056 -4.139 1.992 -3.451 + 2916TIP3 H115057 -4.079 1.952 -3.386 + 2916TIP3 H215058 -4.119 1.939 -3.530 + 2917TIP3 OH215059 -3.592 2.131 -3.509 + 2917TIP3 H115060 -3.522 2.076 -3.469 + 2917TIP3 H215061 -3.643 2.064 -3.557 + 2918TIP3 OH215062 -2.487 1.774 -2.951 + 2918TIP3 H115063 -2.545 1.847 -2.980 + 2918TIP3 H215064 -2.507 1.772 -2.856 + 2919TIP3 OH215065 -3.920 1.599 -3.087 + 2919TIP3 H115066 -3.962 1.646 -3.161 + 2919TIP3 H215067 -3.982 1.619 -3.015 + 2920TIP3 OH215068 -3.171 2.574 -3.750 + 2920TIP3 H115069 -3.202 2.554 -3.838 + 2920TIP3 H215070 -3.214 2.659 -3.731 + 2921TIP3 OH215071 -3.626 2.387 -3.077 + 2921TIP3 H115072 -3.698 2.447 -3.050 + 2921TIP3 H215073 -3.563 2.447 -3.120 + 2922TIP3 OH215074 -2.832 1.660 -3.469 + 2922TIP3 H115075 -2.874 1.605 -3.402 + 2922TIP3 H215076 -2.779 1.721 -3.414 + 2923TIP3 OH215077 -3.957 1.805 -3.296 + 2923TIP3 H115078 -3.894 1.863 -3.250 + 2923TIP3 H215079 -3.900 1.769 -3.367 + 2924TIP3 OH215080 -3.828 2.573 -3.003 + 2924TIP3 H115081 -3.829 2.665 -3.036 + 2924TIP3 H215082 -3.916 2.569 -2.962 + 2925TIP3 OH215083 -4.184 2.534 -3.914 + 2925TIP3 H115084 -4.259 2.557 -3.974 + 2925TIP3 H215085 -4.194 2.600 -3.844 + 2926TIP3 OH215086 -2.852 2.689 -3.239 + 2926TIP3 H115087 -2.948 2.703 -3.237 + 2926TIP3 H215088 -2.822 2.774 -3.275 + 2927TIP3 OH215089 -2.818 1.565 -3.084 + 2927TIP3 H115090 -2.893 1.610 -3.126 + 2927TIP3 H215091 -2.744 1.590 -3.144 + 2928TIP3 OH215092 -3.498 1.338 -3.365 + 2928TIP3 H115093 -3.531 1.247 -3.376 + 2928TIP3 H215094 -3.580 1.384 -3.334 + 2929TIP3 OH215095 -3.021 2.884 -3.582 + 2929TIP3 H115096 -2.973 2.805 -3.614 + 2929TIP3 H215097 -2.953 2.953 -3.592 + 2930TIP3 OH215098 -2.876 2.671 -3.720 + 2930TIP3 H115099 -2.927 2.624 -3.788 + 2930TIP3 H215100 -2.881 2.607 -3.646 + 2931TIP3 OH215101 -2.721 2.552 -2.871 + 2931TIP3 H115102 -2.731 2.488 -2.944 + 2931TIP3 H215103 -2.710 2.636 -2.919 + 2932TIP3 OH215104 -3.292 2.239 -3.905 + 2932TIP3 H115105 -3.359 2.302 -3.938 + 2932TIP3 H215106 -3.220 2.250 -3.969 + 2933TIP3 OH215107 -3.274 2.064 -4.205 + 2933TIP3 H115108 -3.206 2.097 -4.144 + 2933TIP3 H215109 -3.220 2.003 -4.260 + 2934TIP3 OH215110 -2.546 2.168 -3.076 + 2934TIP3 H115111 -2.618 2.235 -3.069 + 2934TIP3 H215112 -2.497 2.204 -3.154 + 2935TIP3 OH215113 -2.945 2.241 -3.795 + 2935TIP3 H115114 -3.013 2.263 -3.727 + 2935TIP3 H215115 -2.884 2.186 -3.742 + 2936TIP3 OH215116 -2.960 2.096 -2.910 + 2936TIP3 H115117 -2.954 2.178 -2.858 + 2936TIP3 H215118 -3.024 2.126 -2.977 + 2937TIP3 OH215119 -3.783 2.320 -3.616 + 2937TIP3 H115120 -3.816 2.278 -3.697 + 2937TIP3 H215121 -3.717 2.255 -3.584 + 2938TIP3 OH215122 -3.649 2.658 -3.341 + 2938TIP3 H115123 -3.658 2.623 -3.431 + 2938TIP3 H215124 -3.568 2.613 -3.310 + 2939TIP3 OH215125 -3.727 2.202 -3.268 + 2939TIP3 H115126 -3.668 2.206 -3.346 + 2939TIP3 H215127 -3.687 2.268 -3.208 + 2940TIP3 OH215128 -3.132 2.752 -3.209 + 2940TIP3 H115129 -3.129 2.820 -3.140 + 2940TIP3 H215130 -3.154 2.670 -3.161 + 2941TIP3 OH215131 -3.643 2.631 -2.783 + 2941TIP3 H115132 -3.694 2.698 -2.735 + 2941TIP3 H215133 -3.707 2.606 -2.853 + 2942TIP3 OH215134 -3.036 2.188 -4.057 + 2942TIP3 H115135 -2.994 2.215 -3.973 + 2942TIP3 H215136 -2.976 2.230 -4.122 + 2943TIP3 OH215137 -3.956 2.266 -2.868 + 2943TIP3 H115138 -3.947 2.327 -2.792 + 2943TIP3 H215139 -4.053 2.263 -2.878 + 2944TIP3 OH215140 -3.304 2.847 -3.694 + 2944TIP3 H115141 -3.253 2.875 -3.618 + 2944TIP3 H215142 -3.350 2.928 -3.720 + 2945TIP3 OH215143 -3.835 2.847 -2.700 + 2945TIP3 H115144 -3.843 2.853 -2.797 + 2945TIP3 H215145 -3.927 2.830 -2.672 + 2946TIP3 OH215146 -2.695 1.355 -4.074 + 2946TIP3 H115147 -2.786 1.375 -4.047 + 2946TIP3 H215148 -2.666 1.440 -4.109 + 2947TIP3 OH215149 -3.892 2.192 -3.866 + 2947TIP3 H115150 -3.917 2.270 -3.918 + 2947TIP3 H215151 -3.964 2.130 -3.888 + 2948TIP3 OH215152 -2.590 2.787 -4.251 + 2948TIP3 H115153 -2.557 2.867 -4.206 + 2948TIP3 H215154 -2.516 2.724 -4.242 + 2949TIP3 OH215155 -4.266 2.476 -3.010 + 2949TIP3 H115156 -4.288 2.443 -3.099 + 2949TIP3 H215157 -4.306 2.407 -2.954 + 2950TIP3 OH215158 -4.283 2.753 -3.311 + 2950TIP3 H115159 -4.196 2.714 -3.293 + 2950TIP3 H215160 -4.299 2.805 -3.232 + 2951TIP3 OH215161 -2.442 2.815 -2.716 + 2951TIP3 H115162 -2.452 2.721 -2.738 + 2951TIP3 H215163 -2.534 2.839 -2.691 + 2952TIP3 OH215164 -3.378 2.737 -2.839 + 2952TIP3 H115165 -3.370 2.819 -2.787 + 2952TIP3 H215166 -3.468 2.708 -2.816 + 2953TIP3 OH215167 -3.346 3.117 -3.846 + 2953TIP3 H115168 -3.348 3.128 -3.943 + 2953TIP3 H215169 -3.342 3.209 -3.815 + 2954TIP3 OH215170 -3.975 3.032 -3.679 + 2954TIP3 H115171 -3.954 2.990 -3.593 + 2954TIP3 H215172 -4.054 2.980 -3.703 + 2955TIP3 OH215173 -3.022 3.080 -4.137 + 2955TIP3 H115174 -2.979 3.021 -4.202 + 2955TIP3 H215175 -3.020 3.025 -4.057 + 2956TIP3 OH215176 -3.075 3.006 -3.862 + 2956TIP3 H115177 -3.168 3.023 -3.841 + 2956TIP3 H215178 -3.053 2.938 -3.796 + 2957TIP3 OH215179 -2.763 1.951 -2.678 + 2957TIP3 H115180 -2.816 1.991 -2.749 + 2957TIP3 H215181 -2.759 1.858 -2.707 + 2958TIP3 OH215182 -4.071 2.616 -2.863 + 2958TIP3 H115183 -4.042 2.559 -2.789 + 2958TIP3 H215184 -4.147 2.566 -2.901 + 2959TIP3 OH215185 -3.746 1.460 -3.290 + 2959TIP3 H115186 -3.829 1.452 -3.341 + 2959TIP3 H215187 -3.767 1.536 -3.234 + 2960TIP3 OH215188 -3.311 1.419 -2.923 + 2960TIP3 H115189 -3.264 1.368 -2.855 + 2960TIP3 H215190 -3.403 1.390 -2.912 + 2961TIP3 OH215191 -2.994 1.800 -2.873 + 2961TIP3 H115192 -3.055 1.785 -2.798 + 2961TIP3 H215193 -3.001 1.896 -2.888 + 2962TIP3 OH215194 -2.815 2.267 -4.251 + 2962TIP3 H115195 -2.860 2.252 -4.335 + 2962TIP3 H215196 -2.782 2.357 -4.266 + 2963TIP3 OH215197 -3.326 1.657 -4.215 + 2963TIP3 H115198 -3.384 1.665 -4.138 + 2963TIP3 H215199 -3.374 1.591 -4.267 + 2964TIP3 OH215200 -3.761 1.942 -3.149 + 2964TIP3 H115201 -3.820 1.954 -3.072 + 2964TIP3 H215202 -3.755 2.033 -3.184 + 2965TIP3 OH215203 -3.769 1.947 -3.660 + 2965TIP3 H115204 -3.865 1.944 -3.678 + 2965TIP3 H215205 -3.734 1.932 -3.750 + 2966TIP3 OH215206 -3.201 2.002 -3.787 + 2966TIP3 H115207 -3.240 2.086 -3.818 + 2966TIP3 H215208 -3.135 1.985 -3.857 + 2967TIP3 OH215209 -3.287 2.026 -2.648 + 2967TIP3 H115210 -3.338 1.951 -2.611 + 2967TIP3 H215211 -3.200 2.013 -2.605 + 2968TIP3 OH215212 -3.122 1.944 -3.505 + 2968TIP3 H115213 -3.149 2.003 -3.578 + 2968TIP3 H215214 -3.101 1.864 -3.557 + 2969TIP3 OH215215 -4.024 1.958 -2.965 + 2969TIP3 H115216 -3.997 1.996 -2.880 + 2969TIP3 H215217 -4.052 1.869 -2.938 + 2970TIP3 OH215218 -3.652 1.696 -4.310 + 2970TIP3 H115219 -3.691 1.671 -4.225 + 2970TIP3 H215220 -3.725 1.750 -4.348 + 2971TIP3 OH215221 -4.322 1.719 -3.597 + 2971TIP3 H115222 -4.305 1.692 -3.505 + 2971TIP3 H215223 -4.279 1.649 -3.647 + 2972TIP3 OH215224 -4.207 1.758 -4.024 + 2972TIP3 H115225 -4.145 1.787 -4.093 + 2972TIP3 H215226 -4.286 1.808 -4.045 + 2973TIP3 OH215227 -3.212 2.113 -3.059 + 2973TIP3 H115228 -3.167 2.041 -3.109 + 2973TIP3 H215229 -3.244 2.066 -2.981 + 2974TIP3 OH215230 -3.490 1.706 -3.558 + 2974TIP3 H115231 -3.585 1.704 -3.535 + 2974TIP3 H215232 -3.449 1.692 -3.471 + 2975TIP3 OH215233 -4.041 1.833 -3.693 + 2975TIP3 H115234 -4.112 1.855 -3.755 + 2975TIP3 H215235 -4.004 1.752 -3.732 + 2976TIP3 OH215236 -3.673 1.867 -3.923 + 2976TIP3 H115237 -3.576 1.876 -3.918 + 2976TIP3 H215238 -3.698 1.927 -3.996 + 2977TIP3 OH215239 -3.051 1.619 -3.256 + 2977TIP3 H115240 -3.114 1.623 -3.181 + 2977TIP3 H215241 -3.111 1.590 -3.326 + 2978TIP3 OH215242 -3.812 1.982 -4.158 + 2978TIP3 H115243 -3.874 1.934 -4.216 + 2978TIP3 H215244 -3.739 2.003 -4.218 + 2979TIP3 OH215245 -2.751 3.200 -2.589 + 2979TIP3 H115246 -2.729 3.246 -2.672 + 2979TIP3 H215247 -2.680 3.231 -2.530 + 2980TIP3 OH215248 -3.953 2.460 -2.647 + 2980TIP3 H115249 -3.890 2.465 -2.572 + 2980TIP3 H215250 -4.037 2.472 -2.598 + 2981TIP3 OH215251 -3.390 1.961 -3.376 + 2981TIP3 H115252 -3.314 1.921 -3.420 + 2981TIP3 H215253 -3.404 1.901 -3.300 + 2982TIP3 OH215254 -3.871 1.599 -3.753 + 2982TIP3 H115255 -3.914 1.513 -3.749 + 2982TIP3 H215256 -3.789 1.578 -3.799 + 2983TIP3 OH215257 -3.492 1.807 -3.149 + 2983TIP3 H115258 -3.569 1.867 -3.150 + 2983TIP3 H215259 -3.444 1.834 -3.069 + 2984TIP3 OH215260 -3.475 2.445 -3.960 + 2984TIP3 H115261 -3.553 2.398 -3.995 + 2984TIP3 H215262 -3.496 2.452 -3.864 + 2985TIP3 OH215263 -2.754 2.363 -3.087 + 2985TIP3 H115264 -2.705 2.418 -3.151 + 2985TIP3 H215265 -2.840 2.353 -3.133 + 2986TIP3 OH215266 -3.060 1.723 -4.182 + 2986TIP3 H115267 -3.158 1.723 -4.188 + 2986TIP3 H215268 -3.040 1.801 -4.127 + 2987TIP3 OH215269 -3.315 2.448 -2.828 + 2987TIP3 H115270 -3.343 2.418 -2.741 + 2987TIP3 H215271 -3.343 2.540 -2.829 + 2988TIP3 OH215272 -3.000 1.909 -3.988 + 2988TIP3 H115273 -2.914 1.893 -3.946 + 2988TIP3 H215274 -2.987 1.997 -4.029 + 2989TIP3 OH215275 -3.978 2.377 -3.391 + 2989TIP3 H115276 -3.910 2.371 -3.460 + 2989TIP3 H215277 -3.961 2.296 -3.339 + 2990TIP3 OH215278 -3.233 2.581 -4.069 + 2990TIP3 H115279 -3.262 2.670 -4.038 + 2990TIP3 H215280 -3.311 2.528 -4.042 + 2991TIP3 OH215281 -4.238 2.231 -2.823 + 2991TIP3 H115282 -4.231 2.166 -2.752 + 2991TIP3 H215283 -4.287 2.180 -2.892 + 2992TIP3 OH215284 -3.541 2.164 -2.653 + 2992TIP3 H115285 -3.575 2.139 -2.740 + 2992TIP3 H215286 -3.447 2.137 -2.662 + 2993TIP3 OH215287 -3.088 2.704 -2.881 + 2993TIP3 H115288 -3.184 2.716 -2.887 + 2993TIP3 H215289 -3.070 2.733 -2.789 + 2994TIP3 OH215290 -2.531 1.921 -3.999 + 2994TIP3 H115291 -2.593 1.901 -4.072 + 2994TIP3 H215292 -2.517 2.016 -4.017 + 2995TIP3 OH215293 -2.489 2.514 -2.723 + 2995TIP3 H115294 -2.582 2.537 -2.743 + 2995TIP3 H215295 -2.454 2.499 -2.813 + 2996TIP3 OH215296 -2.709 2.774 -3.992 + 2996TIP3 H115297 -2.735 2.698 -3.939 + 2996TIP3 H215298 -2.672 2.734 -4.072 + 2997TIP3 OH215299 -2.990 2.306 -3.256 + 2997TIP3 H115300 -3.083 2.292 -3.280 + 2997TIP3 H215301 -2.946 2.235 -3.306 + 2998TIP3 OH215302 -3.727 2.715 -3.651 + 2998TIP3 H115303 -3.686 2.802 -3.664 + 2998TIP3 H215304 -3.819 2.733 -3.675 + 2999TIP3 OH215305 -4.150 2.194 -4.163 + 2999TIP3 H115306 -4.078 2.257 -4.143 + 2999TIP3 H215307 -4.221 2.257 -4.187 + 3000TIP3 OH215308 -3.544 2.484 -3.691 + 3000TIP3 H115309 -3.571 2.575 -3.675 + 3000TIP3 H215310 -3.615 2.434 -3.648 + 3001TIP3 OH215311 -3.526 2.910 -3.055 + 3001TIP3 H115312 -3.471 2.985 -3.084 + 3001TIP3 H215313 -3.464 2.861 -2.998 + 3002TIP3 OH215314 -3.682 3.004 -3.733 + 3002TIP3 H115315 -3.777 3.018 -3.724 + 3002TIP3 H215316 -3.647 3.092 -3.708 + 3003TIP3 OH215317 -3.186 2.484 -3.099 + 3003TIP3 H115318 -3.214 2.458 -3.009 + 3003TIP3 H215319 -3.112 2.424 -3.115 + 3004TIP3 OH215320 -2.969 2.612 -4.194 + 3004TIP3 H115321 -2.921 2.568 -4.122 + 3004TIP3 H215322 -3.060 2.604 -4.160 + 3005TIP3 OH215323 -2.891 2.942 -2.859 + 3005TIP3 H115324 -2.967 2.898 -2.902 + 3005TIP3 H215325 -2.880 3.022 -2.914 + 3006TIP3 OH215326 -2.481 3.059 -4.160 + 3006TIP3 H115327 -2.411 3.126 -4.145 + 3006TIP3 H215328 -2.560 3.111 -4.136 + 3007TIP3 OH215329 -4.100 1.687 -2.887 + 3007TIP3 H115330 -4.186 1.724 -2.915 + 3007TIP3 H215331 -4.123 1.602 -2.846 + 3008TIP3 OH215332 -2.871 2.473 -3.968 + 3008TIP3 H115333 -2.897 2.403 -3.906 + 3008TIP3 H215334 -2.774 2.471 -3.960 + 3009TIP3 OH215335 -4.128 2.857 -3.046 + 3009TIP3 H115336 -4.109 2.763 -3.035 + 3009TIP3 H215337 -4.095 2.892 -2.962 + 3010TIP3 OH215338 -3.520 2.717 -4.327 + 3010TIP3 H115339 -3.482 2.631 -4.354 + 3010TIP3 H215340 -3.574 2.690 -4.250 + 3011TIP3 OH215341 -3.662 2.672 -4.078 + 3011TIP3 H115342 -3.613 2.621 -4.012 + 3011TIP3 H215343 -3.645 2.764 -4.050 + 3012TIP3 OH215344 -3.984 2.409 -4.038 + 3012TIP3 H115345 -4.058 2.449 -3.987 + 3012TIP3 H215346 -3.941 2.491 -4.068 + 3013TIP3 OH215347 -3.206 1.660 -3.037 + 3013TIP3 H115348 -3.149 1.691 -2.966 + 3013TIP3 H215349 -3.260 1.591 -2.994 + 3014TIP3 OH215350 -3.146 1.617 -3.921 + 3014TIP3 H115351 -3.122 1.669 -3.999 + 3014TIP3 H215352 -3.101 1.664 -3.850 + 3015TIP3 OH215353 -3.369 2.831 -4.028 + 3015TIP3 H115354 -3.447 2.882 -4.003 + 3015TIP3 H215355 -3.317 2.898 -4.075 + 3016TIP3 OH215356 -3.404 1.806 -3.815 + 3016TIP3 H115357 -3.328 1.866 -3.802 + 3016TIP3 H215358 -3.434 1.792 -3.723 + 3017TIP3 OH215359 -3.368 1.895 -2.900 + 3017TIP3 H115360 -3.365 1.950 -2.819 + 3017TIP3 H215361 -3.313 1.821 -2.874 + 3018TIP3 OH215362 -3.338 1.510 -3.721 + 3018TIP3 H115363 -3.364 1.581 -3.659 + 3018TIP3 H215364 -3.271 1.556 -3.775 + 3019TIP3 OH215365 -3.648 2.949 -4.025 + 3019TIP3 H115366 -3.645 3.034 -4.074 + 3019TIP3 H215367 -3.662 2.979 -3.933 + 3020TIP3 OH215368 -3.773 1.616 -4.074 + 3020TIP3 H115369 -3.771 1.694 -4.015 + 3020TIP3 H215370 -3.695 1.566 -4.042 + 3021TIP3 OH215371 -2.741 1.699 -2.811 + 3021TIP3 H115372 -2.837 1.712 -2.826 + 3021TIP3 H215373 -2.714 1.678 -2.901 + 3022TIP3 OH215374 -2.890 2.082 -3.409 + 3022TIP3 H115375 -2.972 2.037 -3.435 + 3022TIP3 H215376 -2.842 2.010 -3.361 + 3023TIP3 OH215377 -3.934 2.698 -4.152 + 3023TIP3 H115378 -3.851 2.728 -4.113 + 3023TIP3 H215379 -3.902 2.657 -4.234 + 3024TIP3 OH215380 -4.099 1.926 -4.267 + 3024TIP3 H115381 -4.103 2.016 -4.229 + 3024TIP3 H215382 -4.192 1.907 -4.288 + 3025TIP3 OH215383 -2.787 2.967 -3.269 + 3025TIP3 H115384 -2.805 3.049 -3.320 + 3025TIP3 H215385 -2.694 2.982 -3.245 + 3026TIP3 OH215386 -4.024 1.408 -3.375 + 3026TIP3 H115387 -4.057 1.409 -3.466 + 3026TIP3 H215388 -4.071 1.331 -3.338 + 3027TIP3 OH215389 -4.134 2.782 -3.744 + 3027TIP3 H115390 -4.227 2.809 -3.741 + 3027TIP3 H215391 -4.105 2.816 -3.830 + 3028TIP3 OH215392 -4.214 3.052 -2.623 + 3028TIP3 H115393 -4.151 3.053 -2.549 + 3028TIP3 H215394 -4.215 2.956 -2.638 + 3029TIP3 OH215395 -3.726 2.965 -2.450 + 3029TIP3 H115396 -3.657 2.900 -2.429 + 3029TIP3 H215397 -3.750 2.938 -2.540 + 3030TIP3 OH215398 -3.305 2.901 -4.332 + 3030TIP3 H115399 -3.386 2.846 -4.327 + 3030TIP3 H215400 -3.240 2.832 -4.352 + 3031TIP3 OH215401 -3.080 2.792 -2.593 + 3031TIP3 H115402 -3.119 2.711 -2.555 + 3031TIP3 H215403 -3.011 2.815 -2.528 + 3032TIP3 OH215404 -2.919 2.873 -4.289 + 3032TIP3 H115405 -2.895 2.791 -4.243 + 3032TIP3 H215406 -2.833 2.911 -4.316 + 3033TIP3 OH215407 -4.200 2.457 -2.561 + 3033TIP3 H115408 -4.190 2.368 -2.598 + 3033TIP3 H215409 -4.287 2.484 -2.594 + 3034TIP3 OH215410 -3.779 2.464 -4.315 + 3034TIP3 H115411 -3.753 2.413 -4.236 + 3034TIP3 H215412 -3.699 2.466 -4.370 + 3035TIP3 OH215413 -3.538 2.441 -2.582 + 3035TIP3 H115414 -3.569 2.474 -2.668 + 3035TIP3 H215415 -3.532 2.345 -2.598 + 3036TIP3 OH215416 -3.245 2.581 -4.348 + 3036TIP3 H115417 -3.230 2.593 -4.252 + 3036TIP3 H215418 -3.180 2.513 -4.371 + 3037TIP3 OH215419 -3.001 2.403 -2.844 + 3037TIP3 H115420 -2.923 2.457 -2.863 + 3037TIP3 H215421 -3.071 2.470 -2.845 + 3038TIP3 OH215422 -4.135 2.125 -2.584 + 3038TIP3 H115423 -4.054 2.073 -2.595 + 3038TIP3 H215424 -4.123 2.158 -2.493 + 3039TIP3 OH215425 -3.674 2.274 -4.091 + 3039TIP3 H115426 -3.736 2.228 -4.031 + 3039TIP3 H215427 -3.639 2.200 -4.144 + 3040TIP3 OH215428 -3.750 2.048 -2.856 + 3040TIP3 H115429 -3.805 2.127 -2.838 + 3040TIP3 H215430 -3.684 2.084 -2.918 + 3041TIP3 OH215431 -3.554 2.080 -4.272 + 3041TIP3 H115432 -3.551 2.060 -4.367 + 3041TIP3 H215433 -3.458 2.080 -4.251 + 3042TIP3 OH215434 -3.219 2.319 -2.500 + 3042TIP3 H115435 -3.130 2.300 -2.532 + 3042TIP3 H215436 -3.244 2.235 -2.460 + 3043TIP3 OH215437 -3.692 1.778 -2.741 + 3043TIP3 H115438 -3.684 1.712 -2.813 + 3043TIP3 H215439 -3.712 1.859 -2.791 + 3044TIP3 OH215440 -3.656 1.621 -2.998 + 3044TIP3 H115441 -3.605 1.677 -3.060 + 3044TIP3 H215442 -3.747 1.627 -3.033 + 3045TIP3 OH215443 -3.501 2.169 -2.957 + 3045TIP3 H115444 -3.417 2.162 -3.005 + 3045TIP3 H215445 -3.533 2.256 -2.987 + 3046TIP3 OH215446 -3.045 1.962 -2.479 + 3046TIP3 H115447 -3.022 1.869 -2.464 + 3046TIP3 H215448 -2.957 2.003 -2.484 + 3047TIP3 OH215449 -2.947 2.242 -2.629 + 3047TIP3 H115450 -2.982 2.303 -2.697 + 3047TIP3 H215451 -2.857 2.228 -2.665 + 3048TIP3 OH215452 -3.881 1.968 -2.566 + 3048TIP3 H115453 -3.930 1.884 -2.564 + 3048TIP3 H215454 -3.797 1.941 -2.607 + 3049TIP3 OH215455 -3.579 1.354 -2.970 + 3049TIP3 H115456 -3.598 1.449 -2.983 + 3049TIP3 H215457 -3.654 1.314 -3.019 + 3050TIP3 OH215458 -3.458 1.814 -2.583 + 3050TIP3 H115459 -3.492 1.793 -2.494 + 3050TIP3 H215460 -3.538 1.795 -2.636 + 3051TIP3 OH215461 -3.205 1.717 -2.698 + 3051TIP3 H115462 -3.293 1.724 -2.655 + 3051TIP3 H215463 -3.158 1.657 -2.637 + 3052TIP3 OH215464 -3.021 1.568 -2.524 + 3052TIP3 H115465 -3.035 1.472 -2.507 + 3052TIP3 H215466 -3.038 1.608 -2.436 + 3053TIP3 OH215467 -4.017 1.712 -2.580 + 3053TIP3 H115468 -4.015 1.639 -2.644 + 3053TIP3 H215469 -4.031 1.666 -2.495 + 3054TIP3 OH215470 -3.601 1.307 -2.681 + 3054TIP3 H115471 -3.543 1.230 -2.672 + 3054TIP3 H215472 -3.601 1.322 -2.777 + 3055TIP3 OH215473 -3.505 1.494 -2.497 + 3055TIP3 H115474 -3.537 1.433 -2.566 + 3055TIP3 H215475 -3.575 1.560 -2.491 + 3056TIP3 OH215476 -3.593 3.197 -4.172 + 3056TIP3 H115477 -3.498 3.213 -4.163 + 3056TIP3 H215478 -3.619 3.257 -4.243 + 3057TIP3 OH215479 -4.190 2.641 -4.233 + 3057TIP3 H115480 -4.102 2.662 -4.193 + 3057TIP3 H215481 -4.172 2.559 -4.280 + 3058TIP3 OH215482 -4.275 2.965 -3.524 + 3058TIP3 H115483 -4.277 2.876 -3.486 + 3058TIP3 H215484 -4.243 3.015 -3.447 + 3059TIP3 OH215485 -2.517 3.086 -3.218 + 3059TIP3 H115486 -2.498 3.083 -3.123 + 3059TIP3 H215487 -2.431 3.113 -3.254 + 3060TIP3 OH215488 -2.528 3.030 -2.930 + 3060TIP3 H115489 -2.576 2.954 -2.968 + 3060TIP3 H215490 -2.468 2.984 -2.869 + 3061TIP3 OH215491 -2.726 2.571 -2.501 + 3061TIP3 H115492 -2.815 2.581 -2.463 + 3061TIP3 H215493 -2.681 2.652 -2.473 + 3062TIP3 OH215494 -2.586 2.456 -3.930 + 3062TIP3 H115495 -2.497 2.493 -3.917 + 3062TIP3 H215496 -2.589 2.393 -3.856 + 3063TIP3 OH215497 -2.541 2.256 -3.732 + 3063TIP3 H115498 -2.607 2.200 -3.687 + 3063TIP3 H215499 -2.472 2.270 -3.664 + 3064TIP3 OH215500 -2.568 2.508 -3.234 + 3064TIP3 H115501 -2.505 2.460 -3.291 + 3064TIP3 H215502 -2.554 2.600 -3.262 + 3065TIP3 OH215503 -2.696 2.798 -3.008 + 3065TIP3 H115504 -2.769 2.841 -2.960 + 3065TIP3 H215505 -2.742 2.764 -3.088 + 3066TIP3 OH215506 -2.515 2.221 -4.106 + 3066TIP3 H115507 -2.574 2.253 -4.176 + 3066TIP3 H215508 -2.530 2.290 -4.039 + 3067TIP3 OH215509 -2.693 1.959 -4.218 + 3067TIP3 H115510 -2.663 2.037 -4.267 + 3067TIP3 H215511 -2.645 1.889 -4.263 + 3068TIP3 OH215512 -2.747 2.070 -3.650 + 3068TIP3 H115513 -2.756 1.975 -3.666 + 3068TIP3 H215514 -2.785 2.080 -3.560 + 3069TIP3 OH215515 -4.256 2.321 -3.253 + 3069TIP3 H115516 -4.222 2.345 -3.341 + 3069TIP3 H215517 -4.177 2.280 -3.213 + 3070TIP3 OH215518 -2.686 2.264 -2.736 + 3070TIP3 H115519 -2.612 2.204 -2.718 + 3070TIP3 H215520 -2.642 2.347 -2.756 + 3071TIP3 OH215521 -2.530 2.074 -2.613 + 3071TIP3 H115522 -2.610 2.022 -2.636 + 3071TIP3 H215523 -2.460 2.006 -2.617 + 3072TIP3 OH215524 -2.765 1.633 -4.339 + 3072TIP3 H115525 -2.710 1.625 -4.261 + 3072TIP3 H215526 -2.855 1.609 -4.309 + 3073TIP3 OH215527 -2.767 1.824 -3.836 + 3073TIP3 H115528 -2.738 1.730 -3.829 + 3073TIP3 H215529 -2.687 1.864 -3.872 + 3074TIP3 OH215530 -2.737 1.881 -3.289 + 3074TIP3 H115531 -2.640 1.893 -3.293 + 3074TIP3 H215532 -2.751 1.887 -3.193 + 3075TIP3 OH215533 -2.721 1.951 -3.008 + 3075TIP3 H115534 -2.806 1.991 -2.980 + 3075TIP3 H215535 -2.668 2.031 -3.028 + 3076TIP3 OH215536 -4.285 1.815 -2.647 + 3076TIP3 H115537 -4.195 1.778 -2.643 + 3076TIP3 H215538 -4.343 1.741 -2.625 + 3077TIP3 OH215539 -2.462 1.368 -2.476 + 3077TIP3 H115540 -2.423 1.297 -2.531 + 3077TIP3 H215541 -2.461 1.444 -2.537 + 3078TIP3 OH215542 -2.705 1.553 -3.829 + 3078TIP3 H115543 -2.697 1.514 -3.740 + 3078TIP3 H215544 -2.784 1.505 -3.863 + 3079TIP3 OH215545 -4.195 1.671 -3.329 + 3079TIP3 H115546 -4.159 1.581 -3.332 + 3079TIP3 H215547 -4.115 1.724 -3.311 + 3080TIP3 OH215548 -4.334 1.933 -3.245 + 3080TIP3 H115549 -4.294 1.882 -3.317 + 3080TIP3 H215550 -4.317 2.024 -3.273 + 3081TIP3 OH215551 -2.527 1.571 -2.654 + 3081TIP3 H115552 -2.615 1.612 -2.649 + 3081TIP3 H215553 -2.538 1.516 -2.734 + 3082TIP3 OH215554 -2.512 1.586 -4.175 + 3082TIP3 H115555 -2.486 1.518 -4.238 + 3082TIP3 H215556 -2.430 1.639 -4.170 + 3083TIP3 OH215557 -4.314 1.545 -3.895 + 3083TIP3 H115558 -4.399 1.576 -3.931 + 3083TIP3 H215559 -4.255 1.615 -3.930 + 3084TIP3 OH215560 -2.828 3.086 -3.641 + 3084TIP3 H115561 -2.779 3.062 -3.721 + 3084TIP3 H215562 -2.760 3.128 -3.587 + 3085TIP3 OH215563 -4.291 1.439 -3.059 + 3085TIP3 H115564 -4.359 1.432 -2.987 + 3085TIP3 H215565 -4.334 1.491 -3.128 + 3086TIP3 OH215566 -4.118 2.794 -2.589 + 3086TIP3 H115567 -4.169 2.732 -2.641 + 3086TIP3 H215568 -4.133 2.761 -2.498 + 3087TIP3 OH215569 -3.802 2.860 -2.997 + 3087TIP3 H115570 -3.833 2.944 -3.036 + 3087TIP3 H215571 -3.706 2.869 -3.016 + 3088TIP3 OH215572 -3.352 2.989 -2.699 + 3088TIP3 H115573 -3.337 2.973 -2.604 + 3088TIP3 H215574 -3.269 3.035 -2.724 + 3089TIP3 OH215575 -3.124 3.135 -2.774 + 3089TIP3 H115576 -3.054 3.071 -2.798 + 3089TIP3 H215577 -3.092 3.166 -2.687 + 3090TIP3 OH215578 -2.648 1.392 -2.858 + 3090TIP3 H115579 -2.722 1.420 -2.915 + 3090TIP3 H215580 -2.626 1.304 -2.894 + 3091TIP3 OH215581 -4.070 3.164 -2.974 + 3091TIP3 H115582 -4.137 3.216 -3.022 + 3091TIP3 H215583 -4.101 3.173 -2.883 + 3092TIP3 OH215584 -3.818 3.132 -3.110 + 3092TIP3 H115585 -3.905 3.151 -3.069 + 3092TIP3 H215586 -3.814 3.198 -3.181 + 3093TIP3 OH215587 -3.342 3.131 -3.155 + 3093TIP3 H115588 -3.379 3.176 -3.233 + 3093TIP3 H215589 -3.332 3.206 -3.093 + 3094TIP3 OH215590 -3.108 3.002 -3.063 + 3094TIP3 H115591 -3.193 3.039 -3.096 + 3094TIP3 H215592 -3.051 3.080 -3.066 + 3095TIP3 OH215593 -2.856 3.175 -3.045 + 3095TIP3 H115594 -2.859 3.271 -3.066 + 3095TIP3 H215595 -2.826 3.140 -3.130 + 3096TIP3 OH215596 -4.125 3.040 -3.276 + 3096TIP3 H115597 -4.134 2.995 -3.190 + 3096TIP3 H215598 -4.049 2.993 -3.315 + 3097TIP3 OH215599 -3.910 2.914 -3.424 + 3097TIP3 H115600 -3.926 2.821 -3.398 + 3097TIP3 H215601 -3.819 2.929 -3.392 + 3098TIP3 OH215602 -3.630 2.956 -3.339 + 3098TIP3 H115603 -3.612 2.863 -3.362 + 3098TIP3 H215604 -3.624 2.952 -3.243 + 3099TIP3 OH215605 -3.295 1.546 -3.407 + 3099TIP3 H115606 -3.362 1.478 -3.388 + 3099TIP3 H215607 -3.239 1.501 -3.472 + 3100TIP3 OH215608 -2.801 1.344 -3.369 + 3100TIP3 H115609 -2.724 1.392 -3.405 + 3100TIP3 H215610 -2.875 1.382 -3.420 + 3101TIP3 OH215611 -2.595 1.456 -3.576 + 3101TIP3 H115612 -2.523 1.414 -3.626 + 3101TIP3 H215613 -2.562 1.548 -3.567 + 3102TIP3 OH215614 -4.107 1.403 -3.654 + 3102TIP3 H115615 -4.179 1.376 -3.712 + 3102TIP3 H215616 -4.045 1.328 -3.666 + 3103TIP3 OH215617 -4.180 1.368 -4.080 + 3103TIP3 H115618 -4.130 1.434 -4.134 + 3103TIP3 H215619 -4.229 1.426 -4.020 + 3104TIP3 OH215620 -3.614 1.396 -3.660 + 3104TIP3 H115621 -3.523 1.427 -3.675 + 3104TIP3 H215622 -3.615 1.386 -3.564 + 3105TIP3 OH215623 -3.050 1.402 -3.521 + 3105TIP3 H115624 -3.032 1.394 -3.616 + 3105TIP3 H215625 -3.094 1.317 -3.501 + 3106TIP3 OH215626 -2.936 1.433 -3.915 + 3106TIP3 H115627 -3.011 1.487 -3.946 + 3106TIP3 H215628 -2.979 1.346 -3.918 + 3107TIP3 OH215629 -4.180 2.979 -3.982 + 3107TIP3 H115630 -4.253 2.964 -4.043 + 3107TIP3 H215631 -4.190 3.072 -3.963 + 3108TIP3 OH215632 -4.011 1.546 -4.231 + 3108TIP3 H115633 -3.957 1.485 -4.283 + 3108TIP3 H215634 -3.943 1.591 -4.177 + 3109TIP3 OH215635 -3.504 1.563 -3.958 + 3109TIP3 H115636 -3.465 1.507 -3.890 + 3109TIP3 H215637 -3.477 1.651 -3.926 + 3110TIP3 OH215638 -3.297 3.124 -4.145 + 3110TIP3 H115639 -3.200 3.137 -4.150 + 3110TIP3 H215640 -3.309 3.064 -4.221 + 3111TIP3 OH215641 -2.636 3.044 -3.884 + 3111TIP3 H115642 -2.665 2.961 -3.927 + 3111TIP3 H215643 -2.657 3.110 -3.953 + 3112TIP3 OH215644 -4.077 1.438 -2.707 + 3112TIP3 H115645 -4.124 1.366 -2.662 + 3112TIP3 H215646 -3.987 1.426 -2.672 + 3113TIP3 OH215647 -3.845 1.378 -2.529 + 3113TIP3 H115648 -3.763 1.342 -2.566 + 3113TIP3 H215649 -3.878 1.300 -2.480 + 3114TIP3 OH215650 -3.967 3.065 -4.250 + 3114TIP3 H115651 -4.020 3.097 -4.176 + 3114TIP3 H215652 -3.917 2.992 -4.213 + 3115TIP3 OH215653 -3.033 1.288 -2.516 + 3115TIP3 H115654 -3.032 1.245 -2.429 + 3115TIP3 H215655 -2.938 1.286 -2.539 + 3116TIP3 OH215656 -2.696 2.922 -2.639 + 3116TIP3 H115657 -2.768 2.904 -2.702 + 3116TIP3 H215658 -2.711 3.016 -2.621 + 3117TIP3 OH215659 -1.273 2.293 -3.632 + 3117TIP3 H115660 -1.277 2.388 -3.613 + 3117TIP3 H215661 -1.352 2.280 -3.685 + 3118TIP3 OH215662 -1.385 2.233 -3.322 + 3118TIP3 H115663 -1.390 2.180 -3.241 + 3118TIP3 H215664 -1.418 2.170 -3.388 + 3119TIP3 OH215665 -2.141 2.192 -3.153 + 3119TIP3 H115666 -2.142 2.118 -3.089 + 3119TIP3 H215667 -2.071 2.248 -3.116 + 3120TIP3 OH215668 -1.019 2.506 -3.488 + 3120TIP3 H115669 -1.059 2.438 -3.433 + 3120TIP3 H215670 -0.997 2.573 -3.422 + 3121TIP3 OH215671 -2.078 2.654 -3.299 + 3121TIP3 H115672 -2.099 2.563 -3.327 + 3121TIP3 H215673 -1.982 2.646 -3.284 + 3122TIP3 OH215674 -2.377 1.995 -3.762 + 3122TIP3 H115675 -2.415 2.084 -3.752 + 3122TIP3 H215676 -2.447 1.949 -3.809 + 3123TIP3 OH215677 -2.297 2.242 -3.579 + 3123TIP3 H115678 -2.281 2.159 -3.529 + 3123TIP3 H215679 -2.213 2.255 -3.624 + 3124TIP3 OH215680 -1.294 3.057 -3.415 + 3124TIP3 H115681 -1.284 2.983 -3.477 + 3124TIP3 H215682 -1.335 3.012 -3.339 + 3125TIP3 OH215683 -1.541 2.484 -3.262 + 3125TIP3 H115684 -1.507 2.414 -3.321 + 3125TIP3 H215685 -1.459 2.501 -3.211 + 3126TIP3 OH215686 -0.669 1.637 -3.203 + 3126TIP3 H115687 -0.648 1.697 -3.129 + 3126TIP3 H215688 -0.610 1.671 -3.272 + 3127TIP3 OH215689 -1.210 1.918 -3.212 + 3127TIP3 H115690 -1.196 1.822 -3.208 + 3127TIP3 H215691 -1.220 1.932 -3.308 + 3128TIP3 OH215692 -1.914 1.720 -3.505 + 3128TIP3 H115693 -1.900 1.805 -3.550 + 3128TIP3 H215694 -1.950 1.668 -3.579 + 3129TIP3 OH215695 -1.130 1.735 -3.674 + 3129TIP3 H115696 -1.072 1.692 -3.608 + 3129TIP3 H215697 -1.064 1.779 -3.730 + 3130TIP3 OH215698 -2.245 1.992 -3.453 + 3130TIP3 H115699 -2.181 1.945 -3.397 + 3130TIP3 H215700 -2.236 1.944 -3.538 + 3131TIP3 OH215701 -1.706 2.132 -3.509 + 3131TIP3 H115702 -1.637 2.076 -3.468 + 3131TIP3 H215703 -1.757 2.065 -3.559 + 3132TIP3 OH215704 -0.603 1.774 -2.952 + 3132TIP3 H115705 -0.662 1.846 -2.980 + 3132TIP3 H215706 -0.619 1.773 -2.857 + 3133TIP3 OH215707 -2.033 1.599 -3.088 + 3133TIP3 H115708 -2.073 1.649 -3.161 + 3133TIP3 H215709 -2.099 1.613 -3.018 + 3134TIP3 OH215710 -1.281 2.593 -3.753 + 3134TIP3 H115711 -1.327 2.561 -3.830 + 3134TIP3 H215712 -1.334 2.670 -3.727 + 3135TIP3 OH215713 -1.740 2.387 -3.076 + 3135TIP3 H115714 -1.813 2.447 -3.051 + 3135TIP3 H215715 -1.679 2.447 -3.121 + 3136TIP3 OH215716 -0.946 1.662 -3.470 + 3136TIP3 H115717 -0.985 1.600 -3.406 + 3136TIP3 H215718 -0.895 1.721 -3.413 + 3137TIP3 OH215719 -2.073 1.803 -3.295 + 3137TIP3 H115720 -2.009 1.861 -3.249 + 3137TIP3 H215721 -2.016 1.766 -3.366 + 3138TIP3 OH215722 -1.942 2.573 -3.002 + 3138TIP3 H115723 -1.944 2.664 -3.038 + 3138TIP3 H215724 -2.029 2.572 -2.958 + 3139TIP3 OH215725 -2.312 2.547 -3.917 + 3139TIP3 H115726 -2.329 2.591 -4.003 + 3139TIP3 H215727 -2.294 2.621 -3.856 + 3140TIP3 OH215728 -0.965 2.689 -3.240 + 3140TIP3 H115729 -1.062 2.701 -3.236 + 3140TIP3 H215730 -0.938 2.776 -3.274 + 3141TIP3 OH215731 -0.931 1.578 -3.086 + 3141TIP3 H115732 -1.009 1.615 -3.132 + 3141TIP3 H215733 -0.860 1.594 -3.151 + 3142TIP3 OH215734 -1.620 1.348 -3.381 + 3142TIP3 H115735 -1.643 1.253 -3.386 + 3142TIP3 H215736 -1.702 1.387 -3.344 + 3143TIP3 OH215737 -1.138 2.875 -3.593 + 3143TIP3 H115738 -1.081 2.804 -3.627 + 3143TIP3 H215739 -1.078 2.951 -3.592 + 3144TIP3 OH215740 -0.979 2.660 -3.730 + 3144TIP3 H115741 -1.051 2.625 -3.785 + 3144TIP3 H215742 -0.991 2.608 -3.648 + 3145TIP3 OH215743 -0.833 2.551 -2.870 + 3145TIP3 H115744 -0.847 2.489 -2.944 + 3145TIP3 H215745 -0.826 2.636 -2.917 + 3146TIP3 OH215746 -1.406 2.239 -3.905 + 3146TIP3 H115747 -1.474 2.302 -3.936 + 3146TIP3 H215748 -1.336 2.251 -3.971 + 3147TIP3 OH215749 -1.389 2.065 -4.207 + 3147TIP3 H115750 -1.322 2.095 -4.144 + 3147TIP3 H215751 -1.334 2.004 -4.262 + 3148TIP3 OH215752 -0.660 2.170 -3.076 + 3148TIP3 H115753 -0.734 2.234 -3.068 + 3148TIP3 H215754 -0.614 2.206 -3.155 + 3149TIP3 OH215755 -1.057 2.243 -3.795 + 3149TIP3 H115756 -1.127 2.265 -3.729 + 3149TIP3 H215757 -1.000 2.184 -3.741 + 3150TIP3 OH215758 -1.075 2.095 -2.909 + 3150TIP3 H115759 -1.069 2.178 -2.858 + 3150TIP3 H215760 -1.139 2.125 -2.977 + 3151TIP3 OH215761 -1.901 2.318 -3.615 + 3151TIP3 H115762 -1.930 2.276 -3.698 + 3151TIP3 H215763 -1.832 2.257 -3.583 + 3152TIP3 OH215764 -1.771 2.650 -3.339 + 3152TIP3 H115765 -1.772 2.628 -3.433 + 3152TIP3 H215766 -1.686 2.613 -3.310 + 3153TIP3 OH215767 -1.838 2.198 -3.266 + 3153TIP3 H115768 -1.783 2.205 -3.346 + 3153TIP3 H215769 -1.802 2.269 -3.208 + 3154TIP3 OH215770 -1.241 2.749 -3.207 + 3154TIP3 H115771 -1.244 2.820 -3.141 + 3154TIP3 H215772 -1.268 2.670 -3.158 + 3155TIP3 OH215773 -1.758 2.628 -2.781 + 3155TIP3 H115774 -1.806 2.699 -2.734 + 3155TIP3 H215775 -1.820 2.607 -2.853 + 3156TIP3 OH215776 -1.150 2.187 -4.056 + 3156TIP3 H115777 -1.109 2.214 -3.971 + 3156TIP3 H215778 -1.091 2.232 -4.120 + 3157TIP3 OH215779 -2.062 2.269 -2.869 + 3157TIP3 H115780 -2.057 2.330 -2.793 + 3157TIP3 H215781 -2.158 2.260 -2.879 + 3158TIP3 OH215782 -1.944 2.847 -2.703 + 3158TIP3 H115783 -1.955 2.856 -2.800 + 3158TIP3 H215784 -2.034 2.822 -2.673 + 3159TIP3 OH215785 -0.808 1.352 -4.077 + 3159TIP3 H115786 -0.902 1.367 -4.054 + 3159TIP3 H215787 -0.779 1.442 -4.100 + 3160TIP3 OH215788 -2.006 2.193 -3.863 + 3160TIP3 H115789 -2.029 2.270 -3.919 + 3160TIP3 H215790 -2.074 2.129 -3.889 + 3161TIP3 OH215791 -0.666 2.764 -4.206 + 3161TIP3 H115792 -0.678 2.861 -4.205 + 3161TIP3 H215793 -0.586 2.753 -4.258 + 3162TIP3 OH215794 -2.401 2.461 -2.990 + 3162TIP3 H115795 -2.444 2.462 -3.077 + 3162TIP3 H215796 -2.388 2.365 -2.974 + 3163TIP3 OH215797 -2.395 2.752 -3.295 + 3163TIP3 H115798 -2.302 2.725 -3.293 + 3163TIP3 H215799 -2.398 2.815 -3.222 + 3164TIP3 OH215800 -0.557 2.814 -2.718 + 3164TIP3 H115801 -0.569 2.719 -2.736 + 3164TIP3 H215802 -0.648 2.840 -2.691 + 3165TIP3 OH215803 -1.491 2.735 -2.839 + 3165TIP3 H115804 -1.483 2.819 -2.790 + 3165TIP3 H215805 -1.582 2.708 -2.816 + 3166TIP3 OH215806 -2.071 3.039 -3.691 + 3166TIP3 H115807 -2.037 2.994 -3.611 + 3166TIP3 H215808 -2.148 2.986 -3.712 + 3167TIP3 OH215809 -1.133 3.072 -4.148 + 3167TIP3 H115810 -1.088 3.009 -4.208 + 3167TIP3 H215811 -1.136 3.023 -4.064 + 3168TIP3 OH215812 -1.209 3.008 -3.858 + 3168TIP3 H115813 -1.303 3.022 -3.835 + 3168TIP3 H215814 -1.183 2.947 -3.787 + 3169TIP3 OH215815 -0.879 1.950 -2.678 + 3169TIP3 H115816 -0.929 1.991 -2.750 + 3169TIP3 H215817 -0.873 1.858 -2.708 + 3170TIP3 OH215818 -2.183 2.616 -2.864 + 3170TIP3 H115819 -2.155 2.567 -2.784 + 3170TIP3 H215820 -2.255 2.561 -2.899 + 3171TIP3 OH215821 -1.861 1.463 -3.291 + 3171TIP3 H115822 -1.945 1.457 -3.341 + 3171TIP3 H215823 -1.883 1.535 -3.230 + 3172TIP3 OH215824 -1.425 1.413 -2.920 + 3172TIP3 H115825 -1.378 1.347 -2.866 + 3172TIP3 H215826 -1.519 1.386 -2.911 + 3173TIP3 OH215827 -1.108 1.800 -2.873 + 3173TIP3 H115828 -1.169 1.786 -2.798 + 3173TIP3 H215829 -1.115 1.896 -2.889 + 3174TIP3 OH215830 -0.920 2.267 -4.255 + 3174TIP3 H115831 -0.978 2.252 -4.331 + 3174TIP3 H215832 -0.905 2.361 -4.265 + 3175TIP3 OH215833 -1.442 1.659 -4.216 + 3175TIP3 H115834 -1.497 1.664 -4.137 + 3175TIP3 H215835 -1.488 1.591 -4.266 + 3176TIP3 OH215836 -1.875 1.941 -3.148 + 3176TIP3 H115837 -1.935 1.954 -3.072 + 3176TIP3 H215838 -1.867 2.033 -3.184 + 3177TIP3 OH215839 -1.882 1.949 -3.660 + 3177TIP3 H115840 -1.977 1.940 -3.677 + 3177TIP3 H215841 -1.847 1.930 -3.750 + 3178TIP3 OH215842 -1.314 2.003 -3.785 + 3178TIP3 H115843 -1.355 2.087 -3.818 + 3178TIP3 H215844 -1.251 1.984 -3.857 + 3179TIP3 OH215845 -1.400 2.025 -2.649 + 3179TIP3 H115846 -1.452 1.952 -2.611 + 3179TIP3 H215847 -1.313 2.013 -2.606 + 3180TIP3 OH215848 -1.236 1.944 -3.505 + 3180TIP3 H115849 -1.264 2.002 -3.579 + 3180TIP3 H215850 -1.214 1.863 -3.556 + 3181TIP3 OH215851 -2.144 1.958 -2.964 + 3181TIP3 H115852 -2.113 1.989 -2.878 + 3181TIP3 H215853 -2.176 1.869 -2.942 + 3182TIP3 OH215854 -1.767 1.697 -4.314 + 3182TIP3 H115855 -1.803 1.672 -4.227 + 3182TIP3 H215856 -1.842 1.750 -4.349 + 3183TIP3 OH215857 -2.459 1.702 -3.599 + 3183TIP3 H115858 -2.395 1.701 -3.525 + 3183TIP3 H215859 -2.407 1.667 -3.673 + 3184TIP3 OH215860 -2.300 1.749 -4.038 + 3184TIP3 H115861 -2.244 1.797 -4.102 + 3184TIP3 H215862 -2.367 1.816 -4.017 + 3185TIP3 OH215863 -1.326 2.113 -3.059 + 3185TIP3 H115864 -1.282 2.041 -3.109 + 3185TIP3 H215865 -1.359 2.066 -2.981 + 3186TIP3 OH215866 -1.604 1.707 -3.557 + 3186TIP3 H115867 -1.699 1.704 -3.536 + 3186TIP3 H215868 -1.564 1.690 -3.470 + 3187TIP3 OH215869 -2.149 1.829 -3.689 + 3187TIP3 H115870 -2.230 1.858 -3.736 + 3187TIP3 H215871 -2.120 1.752 -3.740 + 3188TIP3 OH215872 -1.787 1.870 -3.922 + 3188TIP3 H115873 -1.690 1.876 -3.917 + 3188TIP3 H215874 -1.811 1.927 -3.997 + 3189TIP3 OH215875 -1.165 1.622 -3.254 + 3189TIP3 H115876 -1.231 1.623 -3.181 + 3189TIP3 H215877 -1.222 1.588 -3.326 + 3190TIP3 OH215878 -1.927 1.982 -4.157 + 3190TIP3 H115879 -1.991 1.935 -4.212 + 3190TIP3 H215880 -1.855 2.002 -4.218 + 3191TIP3 OH215881 -0.863 3.197 -2.590 + 3191TIP3 H115882 -0.845 3.246 -2.671 + 3191TIP3 H215883 -0.797 3.233 -2.529 + 3192TIP3 OH215884 -2.075 2.459 -2.647 + 3192TIP3 H115885 -2.007 2.470 -2.577 + 3192TIP3 H215886 -2.155 2.465 -2.591 + 3193TIP3 OH215887 -1.503 1.962 -3.374 + 3193TIP3 H115888 -1.429 1.919 -3.420 + 3193TIP3 H215889 -1.519 1.901 -3.300 + 3194TIP3 OH215890 -1.972 1.604 -3.762 + 3194TIP3 H115891 -2.027 1.526 -3.747 + 3194TIP3 H215892 -1.890 1.566 -3.796 + 3195TIP3 OH215893 -1.606 1.809 -3.150 + 3195TIP3 H115894 -1.684 1.866 -3.150 + 3195TIP3 H215895 -1.559 1.835 -3.068 + 3196TIP3 OH215896 -1.589 2.443 -3.959 + 3196TIP3 H115897 -1.668 2.399 -3.995 + 3196TIP3 H215898 -1.613 2.456 -3.864 + 3197TIP3 OH215899 -0.869 2.362 -3.088 + 3197TIP3 H115900 -0.821 2.418 -3.152 + 3197TIP3 H215901 -0.956 2.352 -3.132 + 3198TIP3 OH215902 -1.176 1.723 -4.185 + 3198TIP3 H115903 -1.274 1.721 -4.187 + 3198TIP3 H215904 -1.155 1.799 -4.127 + 3199TIP3 OH215905 -1.429 2.447 -2.827 + 3199TIP3 H115906 -1.459 2.419 -2.740 + 3199TIP3 H215907 -1.457 2.540 -2.830 + 3200TIP3 OH215908 -1.115 1.908 -3.988 + 3200TIP3 H115909 -1.029 1.891 -3.946 + 3200TIP3 H215910 -1.102 1.996 -4.029 + 3201TIP3 OH215911 -2.080 2.384 -3.379 + 3201TIP3 H115912 -2.023 2.377 -3.457 + 3201TIP3 H215913 -2.066 2.298 -3.336 + 3202TIP3 OH215914 -1.346 2.576 -4.069 + 3202TIP3 H115915 -1.373 2.665 -4.040 + 3202TIP3 H215916 -1.424 2.524 -4.041 + 3203TIP3 OH215917 -2.353 2.214 -2.851 + 3203TIP3 H115918 -2.336 2.168 -2.766 + 3203TIP3 H215919 -2.413 2.153 -2.897 + 3204TIP3 OH215920 -1.655 2.162 -2.652 + 3204TIP3 H115921 -1.691 2.139 -2.740 + 3204TIP3 H215922 -1.561 2.140 -2.665 + 3205TIP3 OH215923 -1.202 2.701 -2.880 + 3205TIP3 H115924 -1.298 2.716 -2.887 + 3205TIP3 H215925 -1.184 2.732 -2.789 + 3206TIP3 OH215926 -0.644 1.918 -3.998 + 3206TIP3 H115927 -0.706 1.896 -4.071 + 3206TIP3 H215928 -0.635 2.013 -4.017 + 3207TIP3 OH215929 -0.603 2.515 -2.724 + 3207TIP3 H115930 -0.696 2.538 -2.743 + 3207TIP3 H215931 -0.569 2.500 -2.814 + 3208TIP3 OH215932 -0.833 2.776 -3.994 + 3208TIP3 H115933 -0.856 2.701 -3.939 + 3208TIP3 H215934 -0.780 2.736 -4.066 + 3209TIP3 OH215935 -1.104 2.306 -3.256 + 3209TIP3 H115936 -1.197 2.292 -3.280 + 3209TIP3 H215937 -1.061 2.234 -3.306 + 3210TIP3 OH215938 -1.837 2.734 -3.656 + 3210TIP3 H115939 -1.772 2.806 -3.674 + 3210TIP3 H215940 -1.918 2.771 -3.692 + 3211TIP3 OH215941 -2.232 2.203 -4.197 + 3211TIP3 H115942 -2.178 2.271 -4.152 + 3211TIP3 H215943 -2.322 2.227 -4.169 + 3212TIP3 OH215944 -1.662 2.490 -3.692 + 3212TIP3 H115945 -1.685 2.583 -3.676 + 3212TIP3 H215946 -1.735 2.445 -3.648 + 3213TIP3 OH215947 -1.640 2.909 -3.055 + 3213TIP3 H115948 -1.588 2.986 -3.084 + 3213TIP3 H215949 -1.577 2.864 -2.997 + 3214TIP3 OH215950 -1.301 2.483 -3.099 + 3214TIP3 H115951 -1.329 2.459 -3.009 + 3214TIP3 H215952 -1.226 2.424 -3.114 + 3215TIP3 OH215953 -1.087 2.599 -4.194 + 3215TIP3 H115954 -1.039 2.560 -4.118 + 3215TIP3 H215955 -1.177 2.599 -4.158 + 3216TIP3 OH215956 -1.003 2.940 -2.862 + 3216TIP3 H115957 -1.082 2.898 -2.902 + 3216TIP3 H215958 -0.996 3.022 -2.913 + 3217TIP3 OH215959 -0.595 3.058 -4.160 + 3217TIP3 H115960 -0.526 3.125 -4.143 + 3217TIP3 H215961 -0.675 3.106 -4.129 + 3218TIP3 OH215962 -2.221 1.679 -2.890 + 3218TIP3 H115963 -2.312 1.704 -2.917 + 3218TIP3 H215964 -2.236 1.592 -2.850 + 3219TIP3 OH215965 -0.985 2.466 -3.974 + 3219TIP3 H115966 -1.015 2.403 -3.906 + 3219TIP3 H215967 -0.891 2.475 -3.954 + 3220TIP3 OH215968 -2.248 2.854 -3.049 + 3220TIP3 H115969 -2.213 2.765 -3.036 + 3220TIP3 H215970 -2.221 2.898 -2.967 + 3221TIP3 OH215971 -1.637 2.717 -4.331 + 3221TIP3 H115972 -1.599 2.630 -4.354 + 3221TIP3 H215973 -1.685 2.695 -4.249 + 3222TIP3 OH215974 -1.777 2.678 -4.075 + 3222TIP3 H115975 -1.728 2.625 -4.011 + 3222TIP3 H215976 -1.762 2.769 -4.042 + 3223TIP3 OH215977 -2.093 2.409 -4.036 + 3223TIP3 H115978 -2.168 2.451 -3.988 + 3223TIP3 H215979 -2.046 2.489 -4.067 + 3224TIP3 OH215980 -1.323 1.661 -3.036 + 3224TIP3 H115981 -1.262 1.689 -2.965 + 3224TIP3 H215982 -1.374 1.589 -2.993 + 3225TIP3 OH215983 -1.265 1.617 -3.921 + 3225TIP3 H115984 -1.234 1.667 -3.999 + 3225TIP3 H215985 -1.213 1.658 -3.850 + 3226TIP3 OH215986 -1.489 2.830 -4.045 + 3226TIP3 H115987 -1.545 2.869 -3.974 + 3226TIP3 H215988 -1.433 2.905 -4.066 + 3227TIP3 OH215989 -1.519 1.808 -3.815 + 3227TIP3 H115990 -1.441 1.866 -3.801 + 3227TIP3 H215991 -1.549 1.792 -3.724 + 3228TIP3 OH215992 -1.485 1.895 -2.900 + 3228TIP3 H115993 -1.478 1.950 -2.820 + 3228TIP3 H215994 -1.427 1.821 -2.878 + 3229TIP3 OH215995 -1.456 1.510 -3.723 + 3229TIP3 H115996 -1.478 1.580 -3.658 + 3229TIP3 H215997 -1.385 1.554 -3.775 + 3230TIP3 OH215998 -1.788 2.953 -4.001 + 3230TIP3 H115999 -1.761 3.032 -4.051 + 3230TIP3 H216000 -1.762 2.977 -3.910 + 3231TIP3 OH216001 -1.885 1.617 -4.080 + 3231TIP3 H116002 -1.893 1.688 -4.014 + 3231TIP3 H216003 -1.810 1.566 -4.044 + 3232TIP3 OH216004 -0.856 1.699 -2.810 + 3232TIP3 H116005 -0.951 1.713 -2.829 + 3232TIP3 H216006 -0.827 1.676 -2.899 + 3233TIP3 OH216007 -1.003 2.081 -3.410 + 3233TIP3 H116008 -1.086 2.037 -3.435 + 3233TIP3 H216009 -0.956 2.009 -3.362 + 3234TIP3 OH216010 -2.053 2.704 -4.156 + 3234TIP3 H116011 -1.973 2.737 -4.112 + 3234TIP3 H216012 -2.012 2.654 -4.229 + 3235TIP3 OH216013 -2.227 1.923 -4.253 + 3235TIP3 H116014 -2.213 2.018 -4.238 + 3235TIP3 H216015 -2.316 1.922 -4.292 + 3236TIP3 OH216016 -0.898 2.964 -3.270 + 3236TIP3 H116017 -0.923 3.044 -3.320 + 3236TIP3 H216018 -0.807 2.987 -3.246 + 3237TIP3 OH216019 -2.141 1.419 -3.371 + 3237TIP3 H116020 -2.158 1.416 -3.467 + 3237TIP3 H216021 -2.174 1.332 -3.341 + 3238TIP3 OH216022 -2.253 2.772 -3.747 + 3238TIP3 H116023 -2.328 2.829 -3.725 + 3238TIP3 H216024 -2.209 2.822 -3.817 + 3239TIP3 OH216025 -2.311 3.058 -2.628 + 3239TIP3 H116026 -2.253 3.031 -2.554 + 3239TIP3 H216027 -2.350 2.973 -2.656 + 3240TIP3 OH216028 -1.852 2.969 -2.453 + 3240TIP3 H116029 -1.777 2.915 -2.426 + 3240TIP3 H216030 -1.864 2.940 -2.545 + 3241TIP3 OH216031 -1.418 2.905 -4.339 + 3241TIP3 H116032 -1.499 2.854 -4.319 + 3241TIP3 H216033 -1.355 2.832 -4.352 + 3242TIP3 OH216034 -1.187 2.786 -2.598 + 3242TIP3 H116035 -1.230 2.709 -2.557 + 3242TIP3 H216036 -1.125 2.816 -2.529 + 3243TIP3 OH216037 -1.013 2.851 -4.293 + 3243TIP3 H116038 -0.980 2.789 -4.227 + 3243TIP3 H216039 -0.939 2.914 -4.308 + 3244TIP3 OH216040 -2.318 2.419 -2.514 + 3244TIP3 H116041 -2.305 2.332 -2.554 + 3244TIP3 H216042 -2.392 2.453 -2.568 + 3245TIP3 OH216043 -1.888 2.480 -4.307 + 3245TIP3 H116044 -1.875 2.412 -4.241 + 3245TIP3 H216045 -1.818 2.463 -4.371 + 3246TIP3 OH216046 -1.653 2.439 -2.582 + 3246TIP3 H116047 -1.683 2.476 -2.667 + 3246TIP3 H216048 -1.648 2.343 -2.600 + 3247TIP3 OH216049 -1.359 2.582 -4.348 + 3247TIP3 H116050 -1.347 2.595 -4.252 + 3247TIP3 H216051 -1.296 2.510 -4.366 + 3248TIP3 OH216052 -1.116 2.403 -2.843 + 3248TIP3 H116053 -1.038 2.458 -2.862 + 3248TIP3 H216054 -1.186 2.470 -2.844 + 3249TIP3 OH216055 -2.230 2.133 -2.600 + 3249TIP3 H116056 -2.160 2.066 -2.597 + 3249TIP3 H216057 -2.234 2.158 -2.506 + 3250TIP3 OH216058 -1.788 2.272 -4.091 + 3250TIP3 H116059 -1.849 2.226 -4.031 + 3250TIP3 H216060 -1.752 2.198 -4.144 + 3251TIP3 OH216061 -1.866 2.049 -2.855 + 3251TIP3 H116062 -1.920 2.129 -2.838 + 3251TIP3 H216063 -1.800 2.083 -2.918 + 3252TIP3 OH216064 -1.668 2.082 -4.274 + 3252TIP3 H116065 -1.665 2.058 -4.367 + 3252TIP3 H216066 -1.572 2.080 -4.251 + 3253TIP3 OH216067 -1.334 2.319 -2.499 + 3253TIP3 H116068 -1.244 2.302 -2.531 + 3253TIP3 H216069 -1.357 2.234 -2.460 + 3254TIP3 OH216070 -1.804 1.781 -2.747 + 3254TIP3 H116071 -1.798 1.713 -2.817 + 3254TIP3 H216072 -1.824 1.861 -2.799 + 3255TIP3 OH216073 -1.769 1.620 -2.995 + 3255TIP3 H116074 -1.717 1.670 -3.061 + 3255TIP3 H216075 -1.860 1.622 -3.033 + 3256TIP3 OH216076 -1.615 2.169 -2.955 + 3256TIP3 H116077 -1.532 2.163 -3.005 + 3256TIP3 H216078 -1.648 2.256 -2.986 + 3257TIP3 OH216079 -1.160 1.962 -2.478 + 3257TIP3 H116080 -1.133 1.870 -2.465 + 3257TIP3 H216081 -1.073 2.006 -2.484 + 3258TIP3 OH216082 -1.061 2.241 -2.630 + 3258TIP3 H116083 -1.097 2.303 -2.697 + 3258TIP3 H216084 -0.972 2.227 -2.667 + 3259TIP3 OH216085 -1.975 1.953 -2.553 + 3259TIP3 H116086 -2.034 1.877 -2.562 + 3259TIP3 H216087 -1.902 1.929 -2.612 + 3260TIP3 OH216088 -1.694 1.353 -2.924 + 3260TIP3 H116089 -1.721 1.446 -2.939 + 3260TIP3 H216090 -1.761 1.305 -2.977 + 3261TIP3 OH216091 -1.572 1.809 -2.584 + 3261TIP3 H116092 -1.610 1.783 -2.498 + 3261TIP3 H216093 -1.651 1.796 -2.641 + 3262TIP3 OH216094 -1.323 1.715 -2.699 + 3262TIP3 H116095 -1.408 1.730 -2.654 + 3262TIP3 H216096 -1.273 1.662 -2.633 + 3263TIP3 OH216097 -1.149 1.572 -2.524 + 3263TIP3 H116098 -1.137 1.477 -2.504 + 3263TIP3 H216099 -1.153 1.614 -2.436 + 3264TIP3 OH216100 -2.122 1.710 -2.581 + 3264TIP3 H116101 -2.126 1.638 -2.646 + 3264TIP3 H216102 -2.141 1.662 -2.498 + 3265TIP3 OH216103 -1.706 3.187 -4.179 + 3265TIP3 H116104 -1.617 3.209 -4.147 + 3265TIP3 H216105 -1.727 3.260 -4.239 + 3266TIP3 OH216106 -2.323 2.603 -4.196 + 3266TIP3 H116107 -2.233 2.640 -4.197 + 3266TIP3 H216108 -2.326 2.550 -4.277 + 3267TIP3 OH216109 -2.422 3.155 -3.720 + 3267TIP3 H116110 -2.494 3.118 -3.775 + 3267TIP3 H216111 -2.413 3.088 -3.650 + 3268TIP3 OH216112 -2.386 2.960 -3.519 + 3268TIP3 H116113 -2.412 2.872 -3.488 + 3268TIP3 H216114 -2.346 2.994 -3.438 + 3269TIP3 OH216115 -0.628 3.080 -3.220 + 3269TIP3 H116116 -0.615 3.084 -3.124 + 3269TIP3 H216117 -0.544 3.116 -3.251 + 3270TIP3 OH216118 -0.640 3.029 -2.932 + 3270TIP3 H116119 -0.692 2.955 -2.967 + 3270TIP3 H216120 -0.584 2.982 -2.868 + 3271TIP3 OH216121 -0.840 2.570 -2.501 + 3271TIP3 H116122 -0.929 2.581 -2.465 + 3271TIP3 H216123 -0.796 2.652 -2.473 + 3272TIP3 OH216124 -0.692 2.453 -3.933 + 3272TIP3 H116125 -0.605 2.486 -3.903 + 3272TIP3 H216126 -0.712 2.391 -3.861 + 3273TIP3 OH216127 -0.651 2.254 -3.731 + 3273TIP3 H116128 -0.722 2.201 -3.688 + 3273TIP3 H216129 -0.587 2.268 -3.659 + 3274TIP3 OH216130 -0.679 2.505 -3.232 + 3274TIP3 H116131 -0.616 2.463 -3.292 + 3274TIP3 H216132 -0.674 2.598 -3.261 + 3275TIP3 OH216133 -0.811 2.797 -3.008 + 3275TIP3 H116134 -0.883 2.842 -2.960 + 3275TIP3 H216135 -0.857 2.765 -3.088 + 3276TIP3 OH216136 -0.621 2.228 -4.108 + 3276TIP3 H116137 -0.693 2.241 -4.172 + 3276TIP3 H216138 -0.650 2.289 -4.037 + 3277TIP3 OH216139 -0.801 1.964 -4.214 + 3277TIP3 H116140 -0.777 2.032 -4.279 + 3277TIP3 H216141 -0.771 1.884 -4.259 + 3278TIP3 OH216142 -0.859 2.072 -3.650 + 3278TIP3 H116143 -0.868 1.977 -3.667 + 3278TIP3 H216144 -0.899 2.080 -3.561 + 3279TIP3 OH216145 -2.377 2.290 -3.280 + 3279TIP3 H116146 -2.352 2.299 -3.373 + 3279TIP3 H216147 -2.289 2.272 -3.240 + 3280TIP3 OH216148 -0.801 2.263 -2.737 + 3280TIP3 H116149 -0.726 2.204 -2.717 + 3280TIP3 H216150 -0.757 2.347 -2.755 + 3281TIP3 OH216151 -0.644 2.074 -2.615 + 3281TIP3 H116152 -0.724 2.021 -2.637 + 3281TIP3 H216153 -0.575 2.006 -2.617 + 3282TIP3 OH216154 -0.895 1.655 -4.333 + 3282TIP3 H116155 -0.821 1.605 -4.295 + 3282TIP3 H216156 -0.974 1.609 -4.300 + 3283TIP3 OH216157 -0.881 1.825 -3.836 + 3283TIP3 H116158 -0.856 1.730 -3.829 + 3283TIP3 H216159 -0.799 1.861 -3.873 + 3284TIP3 OH216160 -0.851 1.881 -3.288 + 3284TIP3 H116161 -0.754 1.892 -3.290 + 3284TIP3 H216162 -0.866 1.884 -3.192 + 3285TIP3 OH216163 -0.835 1.952 -3.006 + 3285TIP3 H116164 -0.921 1.991 -2.980 + 3285TIP3 H216165 -0.783 2.032 -3.027 + 3286TIP3 OH216166 -2.385 1.827 -2.640 + 3286TIP3 H116167 -2.291 1.801 -2.636 + 3286TIP3 H216168 -2.430 1.741 -2.633 + 3287TIP3 OH216169 -0.583 1.364 -2.477 + 3287TIP3 H116170 -0.537 1.295 -2.529 + 3287TIP3 H216171 -0.576 1.442 -2.535 + 3288TIP3 OH216172 -0.832 1.549 -3.830 + 3288TIP3 H116173 -0.817 1.510 -3.742 + 3288TIP3 H216174 -0.906 1.494 -3.863 + 3289TIP3 OH216175 -2.309 1.661 -3.358 + 3289TIP3 H116176 -2.261 1.576 -3.352 + 3289TIP3 H216177 -2.240 1.722 -3.325 + 3290TIP3 OH216178 -2.454 1.929 -3.255 + 3290TIP3 H116179 -2.396 1.925 -3.333 + 3290TIP3 H216180 -2.417 2.006 -3.210 + 3291TIP3 OH216181 -0.640 1.572 -2.652 + 3291TIP3 H116182 -0.728 1.613 -2.649 + 3291TIP3 H216183 -0.651 1.516 -2.731 + 3292TIP3 OH216184 -0.617 1.577 -4.158 + 3292TIP3 H116185 -0.613 1.532 -4.246 + 3292TIP3 H216186 -0.540 1.635 -4.171 + 3293TIP3 OH216187 -2.403 1.564 -3.852 + 3293TIP3 H116188 -2.499 1.566 -3.871 + 3293TIP3 H216189 -2.366 1.624 -3.920 + 3294TIP3 OH216190 -0.944 3.083 -3.645 + 3294TIP3 H116191 -0.888 3.057 -3.720 + 3294TIP3 H216192 -0.880 3.126 -3.586 + 3295TIP3 OH216193 -2.399 1.454 -3.031 + 3295TIP3 H116194 -2.471 1.421 -2.975 + 3295TIP3 H216195 -2.449 1.503 -3.099 + 3296TIP3 OH216196 -2.202 2.748 -2.565 + 3296TIP3 H116197 -2.273 2.758 -2.630 + 3296TIP3 H216198 -2.248 2.766 -2.481 + 3297TIP3 OH216199 -1.918 2.860 -2.999 + 3297TIP3 H116200 -1.947 2.945 -3.036 + 3297TIP3 H216201 -1.822 2.868 -3.017 + 3298TIP3 OH216202 -1.464 2.987 -2.706 + 3298TIP3 H116203 -1.455 2.976 -2.610 + 3298TIP3 H216204 -1.382 3.036 -2.728 + 3299TIP3 OH216205 -1.235 3.138 -2.775 + 3299TIP3 H116206 -1.168 3.071 -2.796 + 3299TIP3 H216207 -1.206 3.167 -2.686 + 3300TIP3 OH216208 -0.756 1.393 -2.853 + 3300TIP3 H116209 -0.834 1.413 -2.908 + 3300TIP3 H216210 -0.731 1.304 -2.887 + 3301TIP3 OH216211 -2.183 3.151 -2.965 + 3301TIP3 H116212 -2.239 3.217 -3.011 + 3301TIP3 H216213 -2.213 3.162 -2.874 + 3302TIP3 OH216214 -1.931 3.130 -3.110 + 3302TIP3 H116215 -2.016 3.153 -3.067 + 3302TIP3 H216216 -1.924 3.198 -3.179 + 3303TIP3 OH216217 -1.458 3.128 -3.152 + 3303TIP3 H116218 -1.496 3.170 -3.232 + 3303TIP3 H216219 -1.449 3.206 -3.094 + 3304TIP3 OH216220 -1.224 3.002 -3.061 + 3304TIP3 H116221 -1.308 3.037 -3.096 + 3304TIP3 H216222 -1.168 3.081 -3.067 + 3305TIP3 OH216223 -0.966 3.175 -3.044 + 3305TIP3 H116224 -0.974 3.270 -3.064 + 3305TIP3 H216225 -0.942 3.141 -3.132 + 3306TIP3 OH216226 -2.225 3.033 -3.272 + 3306TIP3 H116227 -2.224 2.986 -3.186 + 3306TIP3 H216228 -2.147 2.992 -3.316 + 3307TIP3 OH216229 -2.021 2.912 -3.422 + 3307TIP3 H116230 -2.032 2.818 -3.400 + 3307TIP3 H216231 -1.928 2.928 -3.395 + 3308TIP3 OH216232 -1.753 2.957 -3.336 + 3308TIP3 H116233 -1.719 2.873 -3.370 + 3308TIP3 H216234 -1.737 2.948 -3.241 + 3309TIP3 OH216235 -1.410 1.543 -3.407 + 3309TIP3 H116236 -1.481 1.476 -3.395 + 3309TIP3 H216237 -1.351 1.499 -3.470 + 3310TIP3 OH216238 -0.916 1.350 -3.361 + 3310TIP3 H116239 -0.840 1.391 -3.405 + 3310TIP3 H216240 -0.990 1.376 -3.419 + 3311TIP3 OH216241 -0.709 1.457 -3.575 + 3311TIP3 H116242 -0.638 1.413 -3.626 + 3311TIP3 H216243 -0.676 1.549 -3.569 + 3312TIP3 OH216244 -2.175 1.416 -3.652 + 3312TIP3 H116245 -2.261 1.404 -3.697 + 3312TIP3 H216246 -2.134 1.329 -3.668 + 3313TIP3 OH216247 -2.298 1.372 -4.080 + 3313TIP3 H116248 -2.238 1.434 -4.127 + 3313TIP3 H216249 -2.330 1.427 -4.008 + 3314TIP3 OH216250 -1.729 1.398 -3.666 + 3314TIP3 H116251 -1.638 1.429 -3.680 + 3314TIP3 H216252 -1.732 1.390 -3.570 + 3315TIP3 OH216253 -1.167 1.403 -3.524 + 3315TIP3 H116254 -1.144 1.389 -3.616 + 3315TIP3 H216255 -1.207 1.317 -3.500 + 3316TIP3 OH216256 -1.064 1.400 -3.921 + 3316TIP3 H116257 -1.144 1.446 -3.952 + 3316TIP3 H216258 -1.097 1.308 -3.915 + 3317TIP3 OH216259 -2.290 2.961 -3.966 + 3317TIP3 H116260 -2.362 2.961 -4.032 + 3317TIP3 H216261 -2.287 3.054 -3.941 + 3318TIP3 OH216262 -2.128 1.541 -4.228 + 3318TIP3 H116263 -2.072 1.484 -4.282 + 3318TIP3 H216264 -2.062 1.593 -4.179 + 3319TIP3 OH216265 -1.618 1.561 -3.959 + 3319TIP3 H116266 -1.578 1.508 -3.889 + 3319TIP3 H216267 -1.594 1.650 -3.928 + 3320TIP3 OH216268 -1.412 3.133 -4.140 + 3320TIP3 H116269 -1.315 3.143 -4.143 + 3320TIP3 H216270 -1.426 3.065 -4.208 + 3321TIP3 OH216271 -0.747 3.043 -3.886 + 3321TIP3 H116272 -0.782 2.962 -3.928 + 3321TIP3 H216273 -0.774 3.112 -3.950 + 3322TIP3 OH216274 -2.197 1.439 -2.700 + 3322TIP3 H116275 -2.237 1.357 -2.665 + 3322TIP3 H216276 -2.104 1.426 -2.675 + 3323TIP3 OH216277 -1.958 1.373 -2.530 + 3323TIP3 H116278 -1.879 1.328 -2.562 + 3323TIP3 H216279 -2.003 1.301 -2.484 + 3324TIP3 OH216280 -2.091 3.066 -4.232 + 3324TIP3 H116281 -2.127 3.095 -4.147 + 3324TIP3 H216282 -2.020 3.006 -4.206 + 3325TIP3 OH216283 -1.156 1.289 -2.505 + 3325TIP3 H116284 -1.140 1.248 -2.417 + 3325TIP3 H216285 -1.065 1.287 -2.541 + 3326TIP3 OH216286 -0.808 2.922 -2.641 + 3326TIP3 H116287 -0.882 2.904 -2.702 + 3326TIP3 H216288 -0.826 3.016 -2.620 + 3327TIP3 OH216289 0.609 2.289 -3.626 + 3327TIP3 H116290 0.610 2.385 -3.615 + 3327TIP3 H216291 0.536 2.278 -3.688 + 3328TIP3 OH216292 0.497 2.231 -3.317 + 3328TIP3 H116293 0.494 2.175 -3.239 + 3328TIP3 H216294 0.472 2.169 -3.387 + 3329TIP3 OH216295 -0.185 2.179 -3.156 + 3329TIP3 H116296 -0.234 2.114 -3.100 + 3329TIP3 H216297 -0.189 2.257 -3.098 + 3330TIP3 OH216298 0.864 2.508 -3.488 + 3330TIP3 H116299 0.827 2.437 -3.433 + 3330TIP3 H216300 0.893 2.571 -3.421 + 3331TIP3 OH216301 -0.188 2.656 -3.302 + 3331TIP3 H116302 -0.209 2.563 -3.326 + 3331TIP3 H216303 -0.094 2.647 -3.279 + 3332TIP3 OH216304 -0.491 2.003 -3.762 + 3332TIP3 H116305 -0.540 2.086 -3.754 + 3332TIP3 H216306 -0.556 1.945 -3.804 + 3333TIP3 OH216307 -0.405 2.243 -3.569 + 3333TIP3 H116308 -0.394 2.155 -3.528 + 3333TIP3 H216309 -0.325 2.248 -3.624 + 3334TIP3 OH216310 0.568 3.043 -3.433 + 3334TIP3 H116311 0.629 2.973 -3.464 + 3334TIP3 H216312 0.543 3.010 -3.345 + 3335TIP3 OH216313 0.344 2.482 -3.262 + 3335TIP3 H116314 0.380 2.413 -3.320 + 3335TIP3 H216315 0.425 2.502 -3.212 + 3336TIP3 OH216316 1.212 1.637 -3.198 + 3336TIP3 H116317 1.238 1.699 -3.128 + 3336TIP3 H216318 1.273 1.664 -3.269 + 3337TIP3 OH216319 0.674 1.918 -3.212 + 3337TIP3 H116320 0.692 1.823 -3.208 + 3337TIP3 H216321 0.668 1.931 -3.308 + 3338TIP3 OH216322 -0.034 1.725 -3.500 + 3338TIP3 H116323 -0.016 1.806 -3.553 + 3338TIP3 H216324 -0.068 1.667 -3.571 + 3339TIP3 OH216325 0.755 1.736 -3.674 + 3339TIP3 H116326 0.813 1.693 -3.607 + 3339TIP3 H216327 0.822 1.779 -3.730 + 3340TIP3 OH216328 -0.350 1.992 -3.453 + 3340TIP3 H116329 -0.296 1.937 -3.395 + 3340TIP3 H216330 -0.346 1.942 -3.536 + 3341TIP3 OH216331 0.145 2.118 -3.461 + 3341TIP3 H116332 0.231 2.076 -3.440 + 3341TIP3 H216333 0.113 2.062 -3.534 + 3342TIP3 OH216334 1.284 1.775 -2.951 + 3342TIP3 H116335 1.225 1.848 -2.979 + 3342TIP3 H216336 1.266 1.773 -2.856 + 3343TIP3 OH216337 -0.152 1.593 -3.092 + 3343TIP3 H116338 -0.183 1.658 -3.157 + 3343TIP3 H216339 -0.215 1.607 -3.019 + 3344TIP3 OH216340 0.600 2.574 -3.750 + 3344TIP3 H116341 0.570 2.554 -3.839 + 3344TIP3 H216342 0.557 2.659 -3.731 + 3345TIP3 OH216343 0.111 2.360 -3.112 + 3345TIP3 H116344 0.052 2.429 -3.075 + 3345TIP3 H216345 0.184 2.413 -3.148 + 3346TIP3 OH216346 0.937 1.662 -3.469 + 3346TIP3 H116347 0.904 1.598 -3.405 + 3346TIP3 H216348 0.990 1.721 -3.412 + 3347TIP3 OH216349 -0.155 1.818 -3.274 + 3347TIP3 H116350 -0.097 1.894 -3.263 + 3347TIP3 H216351 -0.113 1.774 -3.352 + 3348TIP3 OH216352 -0.052 2.568 -3.006 + 3348TIP3 H116353 -0.053 2.661 -3.034 + 3348TIP3 H216354 -0.138 2.564 -2.959 + 3349TIP3 OH216355 -0.423 2.560 -3.932 + 3349TIP3 H116356 -0.479 2.622 -3.979 + 3349TIP3 H216357 -0.397 2.616 -3.855 + 3350TIP3 OH216358 0.920 2.689 -3.239 + 3350TIP3 H116359 0.823 2.702 -3.237 + 3350TIP3 H216360 0.948 2.775 -3.275 + 3351TIP3 OH216361 0.954 1.574 -3.086 + 3351TIP3 H116362 0.875 1.613 -3.129 + 3351TIP3 H216363 1.025 1.595 -3.150 + 3352TIP3 OH216364 0.266 1.348 -3.381 + 3352TIP3 H116365 0.244 1.253 -3.386 + 3352TIP3 H216366 0.183 1.386 -3.343 + 3353TIP3 OH216367 0.750 2.883 -3.583 + 3353TIP3 H116368 0.799 2.805 -3.614 + 3353TIP3 H216369 0.818 2.953 -3.592 + 3354TIP3 OH216370 0.896 2.670 -3.721 + 3354TIP3 H116371 0.844 2.623 -3.788 + 3354TIP3 H216372 0.891 2.607 -3.646 + 3355TIP3 OH216373 1.049 2.553 -2.871 + 3355TIP3 H116374 1.040 2.487 -2.942 + 3355TIP3 H216375 1.062 2.635 -2.921 + 3356TIP3 OH216376 0.478 2.242 -3.905 + 3356TIP3 H116377 0.412 2.303 -3.943 + 3356TIP3 H216378 0.551 2.250 -3.968 + 3357TIP3 OH216379 0.496 2.064 -4.205 + 3357TIP3 H116380 0.566 2.096 -4.145 + 3357TIP3 H216381 0.550 2.003 -4.261 + 3358TIP3 OH216382 1.226 2.168 -3.077 + 3358TIP3 H116383 1.154 2.233 -3.067 + 3358TIP3 H216384 1.273 2.204 -3.155 + 3359TIP3 OH216385 0.827 2.242 -3.794 + 3359TIP3 H116386 0.759 2.263 -3.726 + 3359TIP3 H216387 0.887 2.185 -3.742 + 3360TIP3 OH216388 0.810 2.098 -2.907 + 3360TIP3 H116389 0.818 2.180 -2.856 + 3360TIP3 H216390 0.745 2.127 -2.973 + 3361TIP3 OH216391 -0.016 2.319 -3.617 + 3361TIP3 H116392 -0.043 2.273 -3.699 + 3361TIP3 H216393 0.044 2.256 -3.576 + 3362TIP3 OH216394 0.122 2.659 -3.341 + 3362TIP3 H116395 0.115 2.620 -3.429 + 3362TIP3 H216396 0.201 2.615 -3.306 + 3363TIP3 OH216397 0.640 2.752 -3.209 + 3363TIP3 H116398 0.642 2.820 -3.139 + 3363TIP3 H216399 0.618 2.670 -3.161 + 3364TIP3 OH216400 0.129 2.636 -2.784 + 3364TIP3 H116401 0.077 2.702 -2.736 + 3364TIP3 H216402 0.065 2.608 -2.853 + 3365TIP3 OH216403 0.734 2.189 -4.057 + 3365TIP3 H116404 0.777 2.214 -3.972 + 3365TIP3 H216405 0.795 2.231 -4.121 + 3366TIP3 OH216406 -0.194 2.291 -2.891 + 3366TIP3 H116407 -0.171 2.329 -2.805 + 3366TIP3 H216408 -0.284 2.257 -2.874 + 3367TIP3 OH216409 0.466 2.847 -3.694 + 3367TIP3 H116410 0.518 2.874 -3.618 + 3367TIP3 H216411 0.421 2.929 -3.720 + 3368TIP3 OH216412 -0.060 2.851 -2.702 + 3368TIP3 H116413 -0.072 2.855 -2.799 + 3368TIP3 H216414 -0.148 2.824 -2.670 + 3369TIP3 OH216415 1.061 1.345 -4.057 + 3369TIP3 H116416 0.973 1.373 -4.024 + 3369TIP3 H216417 1.087 1.420 -4.113 + 3370TIP3 OH216418 -0.122 2.192 -3.859 + 3370TIP3 H116419 -0.142 2.266 -3.919 + 3370TIP3 H216420 -0.185 2.125 -3.885 + 3371TIP3 OH216421 1.180 2.786 -4.249 + 3371TIP3 H116422 1.212 2.867 -4.207 + 3371TIP3 H216423 1.256 2.725 -4.242 + 3372TIP3 OH216424 -0.513 2.461 -2.991 + 3372TIP3 H116425 -0.563 2.461 -3.075 + 3372TIP3 H216426 -0.505 2.366 -2.971 + 3373TIP3 OH216427 -0.508 2.753 -3.298 + 3373TIP3 H116428 -0.415 2.727 -3.288 + 3373TIP3 H216429 -0.519 2.815 -3.224 + 3374TIP3 OH216430 1.329 2.815 -2.720 + 3374TIP3 H116431 1.318 2.719 -2.737 + 3374TIP3 H216432 1.238 2.838 -2.690 + 3375TIP3 OH216433 0.395 2.737 -2.839 + 3375TIP3 H116434 0.401 2.820 -2.787 + 3375TIP3 H216435 0.304 2.708 -2.818 + 3376TIP3 OH216436 0.425 3.116 -3.848 + 3376TIP3 H116437 0.426 3.130 -3.944 + 3376TIP3 H216438 0.427 3.207 -3.813 + 3377TIP3 OH216439 -0.198 3.026 -3.684 + 3377TIP3 H116440 -0.180 2.987 -3.596 + 3377TIP3 H216441 -0.290 2.999 -3.697 + 3378TIP3 OH216442 0.748 3.078 -4.140 + 3378TIP3 H116443 0.793 3.020 -4.204 + 3378TIP3 H216444 0.752 3.024 -4.059 + 3379TIP3 OH216445 0.696 3.004 -3.863 + 3379TIP3 H116446 0.603 3.024 -3.841 + 3379TIP3 H216447 0.718 2.939 -3.795 + 3380TIP3 OH216448 1.013 1.950 -2.681 + 3380TIP3 H116449 0.953 1.990 -2.745 + 3380TIP3 H216450 1.013 1.856 -2.707 + 3381TIP3 OH216451 -0.292 2.616 -2.867 + 3381TIP3 H116452 -0.266 2.569 -2.785 + 3381TIP3 H216453 -0.366 2.561 -2.899 + 3382TIP3 OH216454 0.024 1.466 -3.291 + 3382TIP3 H116455 -0.058 1.456 -3.342 + 3382TIP3 H216456 -0.004 1.533 -3.226 + 3383TIP3 OH216457 0.488 1.389 -2.900 + 3383TIP3 H116458 0.494 1.332 -2.822 + 3383TIP3 H216459 0.391 1.395 -2.910 + 3384TIP3 OH216460 0.775 1.799 -2.865 + 3384TIP3 H116461 0.713 1.783 -2.791 + 3384TIP3 H216462 0.766 1.894 -2.882 + 3385TIP3 OH216463 0.959 2.268 -4.251 + 3385TIP3 H116464 0.910 2.252 -4.333 + 3385TIP3 H216465 0.989 2.358 -4.267 + 3386TIP3 OH216466 0.444 1.658 -4.215 + 3386TIP3 H116467 0.387 1.662 -4.137 + 3386TIP3 H216468 0.398 1.592 -4.268 + 3387TIP3 OH216469 0.007 1.953 -3.659 + 3387TIP3 H116470 -0.088 1.943 -3.678 + 3387TIP3 H216471 0.045 1.932 -3.747 + 3388TIP3 OH216472 0.571 2.004 -3.786 + 3388TIP3 H116473 0.531 2.086 -3.820 + 3388TIP3 H216474 0.636 1.984 -3.856 + 3389TIP3 OH216475 0.649 1.944 -3.505 + 3389TIP3 H116476 0.622 2.002 -3.579 + 3389TIP3 H216477 0.672 1.863 -3.556 + 3390TIP3 OH216478 -0.268 1.962 -2.973 + 3390TIP3 H116479 -0.212 1.985 -2.898 + 3390TIP3 H216480 -0.288 1.869 -2.954 + 3391TIP3 OH216481 0.120 1.703 -4.311 + 3391TIP3 H116482 0.079 1.671 -4.229 + 3391TIP3 H216483 0.043 1.745 -4.355 + 3392TIP3 OH216484 -0.568 1.709 -3.596 + 3392TIP3 H116485 -0.502 1.700 -3.526 + 3392TIP3 H216486 -0.526 1.668 -3.674 + 3393TIP3 OH216487 -0.404 1.755 -4.027 + 3393TIP3 H116488 -0.356 1.792 -4.103 + 3393TIP3 H216489 -0.482 1.812 -4.020 + 3394TIP3 OH216490 0.547 2.102 -3.050 + 3394TIP3 H116491 0.599 2.036 -3.102 + 3394TIP3 H216492 0.531 2.054 -2.968 + 3395TIP3 OH216493 0.277 1.706 -3.559 + 3395TIP3 H116494 0.183 1.699 -3.536 + 3395TIP3 H216495 0.320 1.688 -3.474 + 3396TIP3 OH216496 -0.261 1.833 -3.691 + 3396TIP3 H116497 -0.343 1.856 -3.737 + 3396TIP3 H216498 -0.231 1.753 -3.739 + 3397TIP3 OH216499 0.099 1.877 -3.918 + 3397TIP3 H116500 0.196 1.873 -3.917 + 3397TIP3 H216501 0.078 1.927 -3.999 + 3398TIP3 OH216502 0.714 1.625 -3.245 + 3398TIP3 H116503 0.647 1.627 -3.173 + 3398TIP3 H216504 0.659 1.589 -3.317 + 3399TIP3 OH216505 -0.046 1.990 -4.161 + 3399TIP3 H116506 -0.105 1.934 -4.214 + 3399TIP3 H216507 0.031 2.000 -4.219 + 3400TIP3 OH216508 1.018 3.204 -2.589 + 3400TIP3 H116509 1.043 3.245 -2.673 + 3400TIP3 H216510 1.092 3.231 -2.531 + 3401TIP3 OH216511 -0.188 2.462 -2.646 + 3401TIP3 H116512 -0.121 2.470 -2.576 + 3401TIP3 H216513 -0.269 2.461 -2.591 + 3402TIP3 OH216514 0.378 1.964 -3.380 + 3402TIP3 H116515 0.455 1.920 -3.419 + 3402TIP3 H216516 0.363 1.912 -3.298 + 3403TIP3 OH216517 -0.083 1.605 -3.757 + 3403TIP3 H116518 -0.142 1.528 -3.749 + 3403TIP3 H216519 -0.004 1.565 -3.796 + 3404TIP3 OH216520 0.254 1.857 -3.125 + 3404TIP3 H116521 0.171 1.857 -3.078 + 3404TIP3 H216522 0.316 1.850 -3.050 + 3405TIP3 OH216523 0.293 2.450 -3.964 + 3405TIP3 H116524 0.216 2.399 -3.997 + 3405TIP3 H216525 0.274 2.455 -3.867 + 3406TIP3 OH216526 1.016 2.363 -3.087 + 3406TIP3 H116527 1.066 2.418 -3.152 + 3406TIP3 H216528 0.930 2.353 -3.133 + 3407TIP3 OH216529 0.710 1.722 -4.181 + 3407TIP3 H116530 0.612 1.722 -4.187 + 3407TIP3 H216531 0.730 1.801 -4.126 + 3408TIP3 OH216532 0.446 2.444 -2.834 + 3408TIP3 H116533 0.432 2.411 -2.744 + 3408TIP3 H216534 0.428 2.539 -2.826 + 3409TIP3 OH216535 0.770 1.910 -3.987 + 3409TIP3 H116536 0.857 1.892 -3.946 + 3409TIP3 H216537 0.785 1.996 -4.030 + 3410TIP3 OH216538 -0.180 2.380 -3.374 + 3410TIP3 H116539 -0.128 2.373 -3.455 + 3410TIP3 H216540 -0.174 2.290 -3.337 + 3411TIP3 OH216541 0.538 2.581 -4.068 + 3411TIP3 H116542 0.509 2.670 -4.039 + 3411TIP3 H216543 0.460 2.529 -4.043 + 3412TIP3 OH216544 -0.467 2.211 -2.852 + 3412TIP3 H116545 -0.450 2.167 -2.766 + 3412TIP3 H216546 -0.529 2.151 -2.895 + 3413TIP3 OH216547 0.231 2.175 -2.664 + 3413TIP3 H116548 0.202 2.113 -2.731 + 3413TIP3 H216549 0.316 2.135 -2.643 + 3414TIP3 OH216550 0.683 2.705 -2.881 + 3414TIP3 H116551 0.587 2.717 -2.887 + 3414TIP3 H216552 0.701 2.732 -2.790 + 3415TIP3 OH216553 1.241 1.920 -3.998 + 3415TIP3 H116554 1.181 1.898 -4.071 + 3415TIP3 H216555 1.253 2.015 -4.018 + 3416TIP3 OH216556 1.282 2.518 -2.724 + 3416TIP3 H116557 1.188 2.539 -2.743 + 3416TIP3 H216558 1.315 2.499 -2.814 + 3417TIP3 OH216559 1.064 2.774 -3.992 + 3417TIP3 H116560 1.036 2.698 -3.940 + 3417TIP3 H216561 1.097 2.734 -4.073 + 3418TIP3 OH216562 0.781 2.306 -3.256 + 3418TIP3 H116563 0.688 2.291 -3.281 + 3418TIP3 H216564 0.826 2.235 -3.306 + 3419TIP3 OH216565 0.044 2.714 -3.654 + 3419TIP3 H116566 0.089 2.799 -3.664 + 3419TIP3 H216567 -0.047 2.738 -3.675 + 3420TIP3 OH216568 -0.356 2.236 -4.209 + 3420TIP3 H116569 -0.291 2.267 -4.142 + 3420TIP3 H216570 -0.438 2.223 -4.157 + 3421TIP3 OH216571 0.228 2.482 -3.692 + 3421TIP3 H116572 0.204 2.575 -3.677 + 3421TIP3 H216573 0.154 2.437 -3.649 + 3422TIP3 OH216574 0.245 2.910 -3.055 + 3422TIP3 H116575 0.300 2.985 -3.083 + 3422TIP3 H216576 0.307 2.861 -2.999 + 3423TIP3 OH216577 0.090 3.004 -3.733 + 3423TIP3 H116578 -0.005 3.020 -3.724 + 3423TIP3 H216579 0.126 3.091 -3.707 + 3424TIP3 OH216580 0.586 2.484 -3.099 + 3424TIP3 H116581 0.558 2.458 -3.009 + 3424TIP3 H216582 0.662 2.425 -3.114 + 3425TIP3 OH216583 0.801 2.609 -4.194 + 3425TIP3 H116584 0.850 2.566 -4.121 + 3425TIP3 H216585 0.711 2.603 -4.158 + 3426TIP3 OH216586 0.879 2.943 -2.859 + 3426TIP3 H116587 0.804 2.897 -2.901 + 3426TIP3 H216588 0.890 3.021 -2.915 + 3427TIP3 OH216589 1.292 3.060 -4.160 + 3427TIP3 H116590 1.361 3.128 -4.144 + 3427TIP3 H216591 1.211 3.110 -4.134 + 3428TIP3 OH216592 -0.335 1.679 -2.892 + 3428TIP3 H116593 -0.426 1.705 -2.917 + 3428TIP3 H216594 -0.349 1.593 -2.850 + 3429TIP3 OH216595 0.900 2.473 -3.968 + 3429TIP3 H116596 0.874 2.403 -3.906 + 3429TIP3 H216597 0.997 2.471 -3.960 + 3430TIP3 OH216598 -0.358 2.853 -3.051 + 3430TIP3 H116599 -0.328 2.763 -3.031 + 3430TIP3 H216600 -0.338 2.898 -2.967 + 3431TIP3 OH216601 0.249 2.716 -4.325 + 3431TIP3 H116602 0.289 2.633 -4.356 + 3431TIP3 H216603 0.194 2.684 -4.251 + 3432TIP3 OH216604 0.089 2.668 -4.068 + 3432TIP3 H116605 0.151 2.617 -4.014 + 3432TIP3 H216606 0.116 2.761 -4.050 + 3433TIP3 OH216607 -0.210 2.412 -4.038 + 3433TIP3 H116608 -0.275 2.461 -3.984 + 3433TIP3 H216609 -0.152 2.486 -4.066 + 3434TIP3 OH216610 0.544 1.670 -3.036 + 3434TIP3 H116611 0.589 1.717 -2.965 + 3434TIP3 H216612 0.497 1.601 -2.987 + 3435TIP3 OH216613 0.621 1.618 -3.920 + 3435TIP3 H116614 0.651 1.667 -3.999 + 3435TIP3 H216615 0.673 1.659 -3.850 + 3436TIP3 OH216616 0.401 2.830 -4.030 + 3436TIP3 H116617 0.326 2.883 -4.000 + 3436TIP3 H216618 0.456 2.897 -4.072 + 3437TIP3 OH216619 0.364 1.809 -3.815 + 3437TIP3 H116620 0.444 1.865 -3.801 + 3437TIP3 H216621 0.336 1.791 -3.724 + 3438TIP3 OH216622 0.430 1.510 -3.724 + 3438TIP3 H116623 0.408 1.579 -3.658 + 3438TIP3 H216624 0.500 1.554 -3.776 + 3439TIP3 OH216625 0.116 2.951 -4.027 + 3439TIP3 H116626 0.128 3.036 -4.074 + 3439TIP3 H216627 0.109 2.979 -3.934 + 3440TIP3 OH216628 0.000 1.619 -4.080 + 3440TIP3 H116629 -0.006 1.687 -4.011 + 3440TIP3 H216630 0.074 1.564 -4.046 + 3441TIP3 OH216631 1.026 1.692 -2.816 + 3441TIP3 H116632 0.932 1.712 -2.828 + 3441TIP3 H216633 1.052 1.681 -2.908 + 3442TIP3 OH216634 0.882 2.082 -3.408 + 3442TIP3 H116635 0.800 2.036 -3.436 + 3442TIP3 H216636 0.930 2.010 -3.361 + 3443TIP3 OH216637 -0.195 2.681 -4.160 + 3443TIP3 H116638 -0.125 2.728 -4.112 + 3443TIP3 H216639 -0.143 2.647 -4.235 + 3444TIP3 OH216640 -0.330 1.928 -4.265 + 3444TIP3 H116641 -0.329 2.021 -4.239 + 3444TIP3 H216642 -0.422 1.914 -4.294 + 3445TIP3 OH216643 0.984 2.967 -3.269 + 3445TIP3 H116644 0.966 3.048 -3.321 + 3445TIP3 H216645 1.077 2.982 -3.245 + 3446TIP3 OH216646 -0.257 1.420 -3.371 + 3446TIP3 H116647 -0.274 1.417 -3.467 + 3446TIP3 H216648 -0.290 1.334 -3.340 + 3447TIP3 OH216649 -0.375 2.761 -3.751 + 3447TIP3 H116650 -0.444 2.820 -3.717 + 3447TIP3 H216651 -0.324 2.820 -3.808 + 3448TIP3 OH216652 -0.424 3.058 -2.630 + 3448TIP3 H116653 -0.368 3.031 -2.554 + 3448TIP3 H216654 -0.465 2.973 -2.656 + 3449TIP3 OH216655 0.041 2.958 -2.442 + 3449TIP3 H116656 0.115 2.896 -2.432 + 3449TIP3 H216657 0.018 2.942 -2.535 + 3450TIP3 OH216658 0.465 2.901 -4.334 + 3450TIP3 H116659 0.386 2.844 -4.324 + 3450TIP3 H216660 0.532 2.833 -4.352 + 3451TIP3 OH216661 0.689 2.793 -2.590 + 3451TIP3 H116662 0.653 2.709 -2.554 + 3451TIP3 H216663 0.761 2.812 -2.527 + 3452TIP3 OH216664 0.851 2.869 -4.291 + 3452TIP3 H116665 0.880 2.790 -4.241 + 3452TIP3 H216666 0.935 2.913 -4.316 + 3453TIP3 OH216667 -0.431 2.421 -2.515 + 3453TIP3 H116668 -0.420 2.331 -2.550 + 3453TIP3 H216669 -0.507 2.453 -2.568 + 3454TIP3 OH216670 -0.006 2.481 -4.303 + 3454TIP3 H116671 0.011 2.407 -4.243 + 3454TIP3 H216672 0.057 2.465 -4.375 + 3455TIP3 OH216673 0.236 2.453 -2.578 + 3455TIP3 H116674 0.205 2.481 -2.666 + 3455TIP3 H216675 0.251 2.358 -2.590 + 3456TIP3 OH216676 0.526 2.582 -4.347 + 3456TIP3 H116677 0.543 2.593 -4.252 + 3456TIP3 H216678 0.591 2.514 -4.372 + 3457TIP3 OH216679 0.769 2.402 -2.845 + 3457TIP3 H116680 0.850 2.453 -2.861 + 3457TIP3 H216681 0.702 2.472 -2.844 + 3458TIP3 OH216682 -0.339 2.133 -2.602 + 3458TIP3 H116683 -0.273 2.063 -2.602 + 3458TIP3 H216684 -0.343 2.155 -2.507 + 3459TIP3 OH216685 0.097 2.272 -4.089 + 3459TIP3 H116686 0.041 2.220 -4.030 + 3459TIP3 H216687 0.135 2.202 -4.146 + 3460TIP3 OH216688 0.014 2.068 -2.909 + 3460TIP3 H116689 -0.019 2.092 -2.821 + 3460TIP3 H216690 0.111 2.069 -2.895 + 3461TIP3 OH216691 0.218 2.088 -4.277 + 3461TIP3 H116692 0.222 2.055 -4.368 + 3461TIP3 H216693 0.313 2.082 -4.252 + 3462TIP3 OH216694 0.534 2.295 -2.521 + 3462TIP3 H116695 0.629 2.285 -2.539 + 3462TIP3 H216696 0.523 2.228 -2.451 + 3463TIP3 OH216697 0.096 1.612 -2.982 + 3463TIP3 H116698 0.153 1.680 -3.019 + 3463TIP3 H216699 0.009 1.624 -3.023 + 3464TIP3 OH216700 0.262 2.158 -2.991 + 3464TIP3 H116701 0.358 2.149 -3.003 + 3464TIP3 H216702 0.253 2.254 -2.980 + 3465TIP3 OH216703 0.717 1.969 -2.483 + 3465TIP3 H116704 0.732 1.874 -2.474 + 3465TIP3 H216705 0.805 2.006 -2.475 + 3466TIP3 OH216706 0.830 2.249 -2.622 + 3466TIP3 H116707 0.795 2.307 -2.691 + 3466TIP3 H216708 0.917 2.227 -2.660 + 3467TIP3 OH216709 -0.076 1.949 -2.599 + 3467TIP3 H116710 -0.130 1.870 -2.584 + 3467TIP3 H216711 0.009 1.911 -2.626 + 3468TIP3 OH216712 0.203 1.371 -2.964 + 3468TIP3 H116713 0.169 1.464 -2.963 + 3468TIP3 H216714 0.131 1.328 -3.013 + 3469TIP3 OH216715 0.585 1.709 -2.668 + 3469TIP3 H116716 0.495 1.746 -2.676 + 3469TIP3 H216717 0.573 1.645 -2.597 + 3470TIP3 OH216718 0.758 1.470 -2.506 + 3470TIP3 H116719 0.713 1.434 -2.429 + 3470TIP3 H216720 0.752 1.565 -2.486 + 3471TIP3 OH216721 -0.228 1.706 -2.580 + 3471TIP3 H116722 -0.241 1.634 -2.645 + 3471TIP3 H216723 -0.252 1.661 -2.497 + 3472TIP3 OH216724 0.168 1.303 -2.681 + 3472TIP3 H116725 0.235 1.233 -2.675 + 3472TIP3 H216726 0.172 1.324 -2.776 + 3473TIP3 OH216727 0.266 1.488 -2.495 + 3473TIP3 H116728 0.229 1.434 -2.568 + 3473TIP3 H216729 0.216 1.570 -2.502 + 3474TIP3 OH216730 0.178 3.193 -4.175 + 3474TIP3 H116731 0.272 3.213 -4.159 + 3474TIP3 H216732 0.153 3.259 -4.241 + 3475TIP3 OH216733 -0.530 3.151 -3.724 + 3475TIP3 H116734 -0.606 3.120 -3.776 + 3475TIP3 H216735 -0.530 3.087 -3.649 + 3476TIP3 OH216736 -0.495 2.954 -3.522 + 3476TIP3 H116737 -0.529 2.870 -3.486 + 3476TIP3 H216738 -0.465 2.994 -3.439 + 3477TIP3 OH216739 1.256 3.082 -3.219 + 3477TIP3 H116740 1.272 3.083 -3.123 + 3477TIP3 H216741 1.340 3.115 -3.253 + 3478TIP3 OH216742 1.245 3.029 -2.931 + 3478TIP3 H116743 1.194 2.955 -2.968 + 3478TIP3 H216744 1.301 2.982 -2.867 + 3479TIP3 OH216745 1.043 2.575 -2.506 + 3479TIP3 H116746 0.958 2.579 -2.459 + 3479TIP3 H216747 1.091 2.652 -2.470 + 3480TIP3 OH216748 1.185 2.456 -3.930 + 3480TIP3 H116749 1.275 2.491 -3.916 + 3480TIP3 H216750 1.181 2.392 -3.856 + 3481TIP3 OH216751 1.231 2.256 -3.732 + 3481TIP3 H116752 1.164 2.200 -3.688 + 3481TIP3 H216753 1.299 2.269 -3.663 + 3482TIP3 OH216754 1.204 2.508 -3.234 + 3482TIP3 H116755 1.266 2.459 -3.290 + 3482TIP3 H216756 1.217 2.599 -3.264 + 3483TIP3 OH216757 1.076 2.800 -3.010 + 3483TIP3 H116758 1.002 2.840 -2.960 + 3483TIP3 H216759 1.030 2.764 -3.088 + 3484TIP3 OH216760 1.260 2.224 -4.109 + 3484TIP3 H116761 1.196 2.251 -4.176 + 3484TIP3 H216762 1.241 2.290 -4.040 + 3485TIP3 OH216763 1.080 1.961 -4.216 + 3485TIP3 H116764 1.108 2.035 -4.271 + 3485TIP3 H216765 1.120 1.886 -4.260 + 3486TIP3 OH216766 1.024 2.071 -3.650 + 3486TIP3 H116767 1.016 1.976 -3.667 + 3486TIP3 H216768 0.986 2.080 -3.560 + 3487TIP3 OH216769 -0.483 2.285 -3.280 + 3487TIP3 H116770 -0.465 2.294 -3.375 + 3487TIP3 H216771 -0.394 2.283 -3.245 + 3488TIP3 OH216772 1.087 2.263 -2.745 + 3488TIP3 H116773 1.158 2.202 -2.718 + 3488TIP3 H216774 1.133 2.347 -2.752 + 3489TIP3 OH216775 1.242 2.078 -2.618 + 3489TIP3 H116776 1.163 2.024 -2.636 + 3489TIP3 H216777 1.312 2.010 -2.617 + 3490TIP3 OH216778 1.002 1.650 -4.333 + 3490TIP3 H116779 1.054 1.620 -4.258 + 3490TIP3 H216780 0.913 1.615 -4.316 + 3491TIP3 OH216781 1.004 1.825 -3.836 + 3491TIP3 H116782 1.031 1.730 -3.829 + 3491TIP3 H216783 1.086 1.863 -3.873 + 3492TIP3 OH216784 1.035 1.882 -3.289 + 3492TIP3 H116785 1.132 1.892 -3.291 + 3492TIP3 H216786 1.021 1.886 -3.192 + 3493TIP3 OH216787 1.048 1.951 -3.009 + 3493TIP3 H116788 0.965 1.990 -2.977 + 3493TIP3 H216789 1.102 2.030 -3.026 + 3494TIP3 OH216790 -0.501 1.828 -2.641 + 3494TIP3 H116791 -0.407 1.804 -2.637 + 3494TIP3 H216792 -0.543 1.740 -2.632 + 3495TIP3 OH216793 1.293 1.358 -2.483 + 3495TIP3 H116794 1.338 1.293 -2.540 + 3495TIP3 H216795 1.291 1.438 -2.539 + 3496TIP3 OH216796 1.055 1.552 -3.826 + 3496TIP3 H116797 1.072 1.512 -3.739 + 3496TIP3 H216798 0.980 1.498 -3.859 + 3497TIP3 OH216799 -0.406 1.674 -3.356 + 3497TIP3 H116800 -0.369 1.585 -3.350 + 3497TIP3 H216801 -0.340 1.726 -3.308 + 3498TIP3 OH216802 -0.570 1.929 -3.255 + 3498TIP3 H116803 -0.512 1.922 -3.332 + 3498TIP3 H216804 -0.535 2.009 -3.212 + 3499TIP3 OH216805 1.251 1.580 -2.652 + 3499TIP3 H116806 1.161 1.614 -2.639 + 3499TIP3 H216807 1.236 1.518 -2.726 + 3500TIP3 OH216808 1.267 1.603 -4.162 + 3500TIP3 H116809 1.263 1.523 -4.218 + 3500TIP3 H216810 1.357 1.634 -4.178 + 3501TIP3 OH216811 -0.523 1.574 -3.841 + 3501TIP3 H116812 -0.614 1.564 -3.874 + 3501TIP3 H216813 -0.479 1.619 -3.916 + 3502TIP3 OH216814 0.943 3.082 -3.640 + 3502TIP3 H116815 0.993 3.062 -3.721 + 3502TIP3 H216816 1.008 3.129 -3.587 + 3503TIP3 OH216817 -0.513 1.454 -3.033 + 3503TIP3 H116818 -0.584 1.422 -2.975 + 3503TIP3 H216819 -0.564 1.502 -3.101 + 3504TIP3 OH216820 -0.316 2.757 -2.566 + 3504TIP3 H116821 -0.388 2.759 -2.631 + 3504TIP3 H216822 -0.363 2.759 -2.482 + 3505TIP3 OH216823 -0.032 2.857 -3.000 + 3505TIP3 H116824 -0.063 2.942 -3.035 + 3505TIP3 H216825 0.064 2.867 -3.018 + 3506TIP3 OH216826 0.419 2.989 -2.697 + 3506TIP3 H116827 0.435 2.971 -2.604 + 3506TIP3 H216828 0.502 3.034 -2.724 + 3507TIP3 OH216829 0.648 3.134 -2.772 + 3507TIP3 H116830 0.718 3.071 -2.796 + 3507TIP3 H216831 0.679 3.165 -2.686 + 3508TIP3 OH216832 1.093 1.366 -2.811 + 3508TIP3 H116833 1.048 1.416 -2.881 + 3508TIP3 H216834 1.139 1.297 -2.862 + 3509TIP3 OH216835 -0.295 3.153 -2.966 + 3509TIP3 H116836 -0.353 3.217 -3.011 + 3509TIP3 H216837 -0.329 3.159 -2.876 + 3510TIP3 OH216838 -0.045 3.130 -3.112 + 3510TIP3 H116839 -0.130 3.151 -3.068 + 3510TIP3 H216840 -0.040 3.201 -3.179 + 3511TIP3 OH216841 0.429 3.131 -3.155 + 3511TIP3 H116842 0.394 3.176 -3.234 + 3511TIP3 H216843 0.439 3.206 -3.094 + 3512TIP3 OH216844 0.663 3.003 -3.062 + 3512TIP3 H116845 0.578 3.039 -3.096 + 3512TIP3 H216846 0.720 3.081 -3.066 + 3513TIP3 OH216847 0.917 3.176 -3.045 + 3513TIP3 H116848 0.912 3.271 -3.066 + 3513TIP3 H216849 0.945 3.140 -3.131 + 3514TIP3 OH216850 -0.336 3.033 -3.273 + 3514TIP3 H116851 -0.339 2.986 -3.187 + 3514TIP3 H216852 -0.259 2.991 -3.314 + 3515TIP3 OH216853 -0.134 2.908 -3.429 + 3515TIP3 H116854 -0.148 2.816 -3.399 + 3515TIP3 H216855 -0.043 2.925 -3.397 + 3516TIP3 OH216856 0.140 2.954 -3.339 + 3516TIP3 H116857 0.161 2.862 -3.360 + 3516TIP3 H216858 0.148 2.954 -3.243 + 3517TIP3 OH216859 0.472 1.546 -3.408 + 3517TIP3 H116860 0.405 1.476 -3.396 + 3517TIP3 H216861 0.535 1.502 -3.468 + 3518TIP3 OH216862 0.969 1.349 -3.362 + 3518TIP3 H116863 1.046 1.390 -3.405 + 3518TIP3 H216864 0.895 1.375 -3.419 + 3519TIP3 OH216865 1.176 1.457 -3.576 + 3519TIP3 H116866 1.247 1.413 -3.626 + 3519TIP3 H216867 1.210 1.549 -3.569 + 3520TIP3 OH216868 -0.290 1.416 -3.651 + 3520TIP3 H116869 -0.376 1.405 -3.697 + 3520TIP3 H216870 -0.248 1.330 -3.670 + 3521TIP3 OH216871 -0.403 1.367 -4.079 + 3521TIP3 H116872 -0.349 1.433 -4.129 + 3521TIP3 H216873 -0.451 1.426 -4.019 + 3522TIP3 OH216874 0.157 1.399 -3.665 + 3522TIP3 H116875 0.249 1.428 -3.679 + 3522TIP3 H216876 0.155 1.388 -3.570 + 3523TIP3 OH216877 0.718 1.403 -3.522 + 3523TIP3 H116878 0.742 1.389 -3.615 + 3523TIP3 H216879 0.678 1.317 -3.499 + 3524TIP3 OH216880 0.823 1.410 -3.915 + 3524TIP3 H116881 0.743 1.456 -3.946 + 3524TIP3 H216882 0.793 1.317 -3.922 + 3525TIP3 OH216883 -0.404 2.960 -3.970 + 3525TIP3 H116884 -0.479 2.963 -4.032 + 3525TIP3 H216885 -0.402 3.052 -3.939 + 3526TIP3 OH216886 -0.242 1.542 -4.218 + 3526TIP3 H116887 -0.194 1.492 -4.286 + 3526TIP3 H216888 -0.169 1.587 -4.172 + 3527TIP3 OH216889 0.269 1.562 -3.959 + 3527TIP3 H116890 0.308 1.508 -3.889 + 3527TIP3 H216891 0.294 1.651 -3.927 + 3528TIP3 OH216892 0.474 3.123 -4.144 + 3528TIP3 H116893 0.571 3.138 -4.149 + 3528TIP3 H216894 0.463 3.064 -4.221 + 3529TIP3 OH216895 1.138 3.044 -3.885 + 3529TIP3 H116896 1.106 2.961 -3.927 + 3529TIP3 H216897 1.113 3.111 -3.952 + 3530TIP3 OH216898 -0.312 1.440 -2.699 + 3530TIP3 H116899 -0.350 1.357 -2.665 + 3530TIP3 H216900 -0.218 1.426 -2.675 + 3531TIP3 OH216901 -0.073 1.376 -2.529 + 3531TIP3 H116902 0.010 1.340 -2.568 + 3531TIP3 H216903 -0.107 1.296 -2.485 + 3532TIP3 OH216904 -0.211 3.062 -4.233 + 3532TIP3 H116905 -0.244 3.097 -4.149 + 3532TIP3 H216906 -0.133 3.012 -4.207 + 3533TIP3 OH216907 1.077 2.924 -2.641 + 3533TIP3 H116908 1.004 2.902 -2.701 + 3533TIP3 H216909 1.058 3.017 -2.621 + 3534TIP3 OH216910 2.499 2.290 -3.628 + 3534TIP3 H116911 2.498 2.386 -3.616 + 3534TIP3 H216912 2.421 2.276 -3.683 + 3535TIP3 OH216913 2.381 2.235 -3.320 + 3535TIP3 H116914 2.381 2.180 -3.241 + 3535TIP3 H216915 2.355 2.170 -3.388 + 3536TIP3 OH216916 1.630 2.193 -3.154 + 3536TIP3 H116917 1.628 2.118 -3.091 + 3536TIP3 H216918 1.699 2.248 -3.113 + 3537TIP3 OH216919 2.749 2.508 -3.488 + 3537TIP3 H116920 2.712 2.437 -3.433 + 3537TIP3 H216921 2.779 2.570 -3.421 + 3538TIP3 OH216922 1.695 2.658 -3.304 + 3538TIP3 H116923 1.671 2.566 -3.328 + 3538TIP3 H216924 1.788 2.644 -3.279 + 3539TIP3 OH216925 1.395 1.998 -3.762 + 3539TIP3 H116926 1.352 2.085 -3.753 + 3539TIP3 H216927 1.327 1.947 -3.807 + 3540TIP3 OH216928 1.475 2.243 -3.578 + 3540TIP3 H116929 1.488 2.159 -3.529 + 3540TIP3 H216930 1.560 2.253 -3.623 + 3541TIP3 OH216931 2.455 3.044 -3.432 + 3541TIP3 H116932 2.513 2.973 -3.464 + 3541TIP3 H216933 2.428 3.011 -3.345 + 3542TIP3 OH216934 2.231 2.485 -3.264 + 3542TIP3 H116935 2.264 2.412 -3.320 + 3542TIP3 H216936 2.311 2.501 -3.212 + 3543TIP3 OH216937 3.098 1.637 -3.200 + 3543TIP3 H116938 3.122 1.699 -3.128 + 3543TIP3 H216939 3.158 1.666 -3.270 + 3544TIP3 OH216940 2.561 1.918 -3.213 + 3544TIP3 H116941 2.574 1.822 -3.207 + 3544TIP3 H216942 2.552 1.931 -3.308 + 3545TIP3 OH216943 1.857 1.719 -3.504 + 3545TIP3 H116944 1.871 1.805 -3.550 + 3545TIP3 H216945 1.822 1.667 -3.579 + 3546TIP3 OH216946 2.641 1.736 -3.673 + 3546TIP3 H116947 2.699 1.692 -3.608 + 3546TIP3 H216948 2.706 1.779 -3.730 + 3547TIP3 OH216949 1.527 1.994 -3.454 + 3547TIP3 H116950 1.589 1.946 -3.397 + 3547TIP3 H216951 1.534 1.944 -3.537 + 3548TIP3 OH216952 2.065 2.132 -3.509 + 3548TIP3 H116953 2.135 2.077 -3.470 + 3548TIP3 H216954 2.014 2.065 -3.558 + 3549TIP3 OH216955 3.171 1.775 -2.951 + 3549TIP3 H116956 3.111 1.846 -2.980 + 3549TIP3 H216957 3.148 1.770 -2.857 + 3550TIP3 OH216958 1.737 1.598 -3.089 + 3550TIP3 H116959 1.697 1.649 -3.161 + 3550TIP3 H216960 1.672 1.613 -3.017 + 3551TIP3 OH216961 2.486 2.574 -3.749 + 3551TIP3 H116962 2.455 2.554 -3.838 + 3551TIP3 H216963 2.443 2.659 -3.731 + 3552TIP3 OH216964 2.031 2.387 -3.076 + 3552TIP3 H116965 1.957 2.446 -3.050 + 3552TIP3 H216966 2.093 2.449 -3.119 + 3553TIP3 OH216967 2.826 1.661 -3.470 + 3553TIP3 H116968 2.786 1.601 -3.406 + 3553TIP3 H216969 2.877 1.721 -3.413 + 3554TIP3 OH216970 1.697 1.803 -3.294 + 3554TIP3 H116971 1.762 1.861 -3.248 + 3554TIP3 H216972 1.755 1.766 -3.365 + 3555TIP3 OH216973 1.829 2.574 -3.005 + 3555TIP3 H116974 1.826 2.667 -3.033 + 3555TIP3 H216975 1.743 2.567 -2.960 + 3556TIP3 OH216976 1.463 2.543 -3.918 + 3556TIP3 H116977 1.441 2.586 -4.003 + 3556TIP3 H216978 1.477 2.618 -3.857 + 3557TIP3 OH216979 2.806 2.690 -3.239 + 3557TIP3 H116980 2.709 2.703 -3.237 + 3557TIP3 H216981 2.835 2.775 -3.275 + 3558TIP3 OH216982 2.839 1.579 -3.084 + 3558TIP3 H116983 2.761 1.615 -3.131 + 3558TIP3 H216984 2.911 1.595 -3.148 + 3559TIP3 OH216985 2.152 1.348 -3.380 + 3559TIP3 H116986 2.129 1.253 -3.385 + 3559TIP3 H216987 2.069 1.386 -3.343 + 3560TIP3 OH216988 2.635 2.883 -3.584 + 3560TIP3 H116989 2.683 2.804 -3.614 + 3560TIP3 H216990 2.704 2.952 -3.590 + 3561TIP3 OH216991 2.780 2.671 -3.720 + 3561TIP3 H116992 2.731 2.623 -3.788 + 3561TIP3 H216993 2.776 2.607 -3.646 + 3562TIP3 OH216994 2.936 2.552 -2.870 + 3562TIP3 H116995 2.925 2.488 -2.943 + 3562TIP3 H216996 2.947 2.636 -2.919 + 3563TIP3 OH216997 2.361 2.237 -3.907 + 3563TIP3 H116998 2.300 2.307 -3.937 + 3563TIP3 H216999 2.434 2.244 -3.971 + 3564TIP3 OH217000 3.111 2.169 -3.076 + 3564TIP3 H117001 3.039 2.235 -3.069 + 3564TIP3 H217002 3.159 2.204 -3.154 + 3565TIP3 OH217003 2.708 2.236 -3.801 + 3565TIP3 H117004 2.642 2.258 -3.732 + 3565TIP3 H217005 2.771 2.184 -3.749 + 3566TIP3 OH217006 2.696 2.096 -2.909 + 3566TIP3 H117007 2.702 2.180 -2.859 + 3566TIP3 H217008 2.632 2.124 -2.976 + 3567TIP3 OH217009 1.872 2.318 -3.617 + 3567TIP3 H117010 1.845 2.273 -3.700 + 3567TIP3 H217011 1.937 2.255 -3.581 + 3568TIP3 OH217012 2.010 2.661 -3.343 + 3568TIP3 H117013 1.998 2.619 -3.429 + 3568TIP3 H217014 2.088 2.614 -3.308 + 3569TIP3 OH217015 1.931 2.201 -3.268 + 3569TIP3 H117016 1.990 2.204 -3.345 + 3569TIP3 H217017 1.970 2.267 -3.208 + 3570TIP3 OH217018 2.525 2.752 -3.209 + 3570TIP3 H117019 2.528 2.819 -3.139 + 3570TIP3 H217020 2.503 2.670 -3.161 + 3571TIP3 OH217021 2.015 2.632 -2.783 + 3571TIP3 H117022 1.964 2.699 -2.734 + 3571TIP3 H217023 1.950 2.606 -2.852 + 3572TIP3 OH217024 2.601 2.197 -4.067 + 3572TIP3 H117025 2.647 2.210 -3.981 + 3572TIP3 H217026 2.668 2.228 -4.130 + 3573TIP3 OH217027 1.708 2.273 -2.872 + 3573TIP3 H117028 1.713 2.330 -2.793 + 3573TIP3 H217029 1.612 2.258 -2.879 + 3574TIP3 OH217030 2.352 2.847 -3.696 + 3574TIP3 H117031 2.404 2.872 -3.619 + 3574TIP3 H217032 2.306 2.929 -3.719 + 3575TIP3 OH217033 1.825 2.851 -2.701 + 3575TIP3 H117034 1.813 2.854 -2.798 + 3575TIP3 H217035 1.737 2.823 -2.669 + 3576TIP3 OH217036 2.965 1.353 -4.073 + 3576TIP3 H117037 2.868 1.359 -4.061 + 3576TIP3 H217038 2.986 1.443 -4.101 + 3577TIP3 OH217039 1.778 2.192 -3.875 + 3577TIP3 H117040 1.743 2.271 -3.921 + 3577TIP3 H217041 1.705 2.130 -3.885 + 3578TIP3 OH217042 3.070 2.787 -4.254 + 3578TIP3 H117043 3.099 2.867 -4.206 + 3578TIP3 H217044 3.144 2.725 -4.240 + 3579TIP3 OH217045 1.370 2.461 -2.990 + 3579TIP3 H117046 1.326 2.460 -3.077 + 3579TIP3 H217047 1.384 2.366 -2.973 + 3580TIP3 OH217048 1.376 2.754 -3.297 + 3580TIP3 H117049 1.468 2.725 -3.291 + 3580TIP3 H217050 1.370 2.814 -3.222 + 3581TIP3 OH217051 3.215 2.815 -2.718 + 3581TIP3 H117052 3.204 2.721 -2.739 + 3581TIP3 H217053 3.123 2.839 -2.691 + 3582TIP3 OH217054 2.279 2.737 -2.840 + 3582TIP3 H117055 2.287 2.820 -2.787 + 3582TIP3 H217056 2.189 2.708 -2.816 + 3583TIP3 OH217057 2.309 3.117 -3.848 + 3583TIP3 H117058 2.310 3.130 -3.944 + 3583TIP3 H217059 2.313 3.208 -3.814 + 3584TIP3 OH217060 1.688 3.030 -3.681 + 3584TIP3 H117061 1.705 2.987 -3.595 + 3584TIP3 H217062 1.601 2.994 -3.703 + 3585TIP3 OH217063 2.633 3.078 -4.140 + 3585TIP3 H117064 2.679 3.020 -4.204 + 3585TIP3 H217065 2.639 3.025 -4.058 + 3586TIP3 OH217066 2.582 3.006 -3.863 + 3586TIP3 H117067 2.489 3.023 -3.839 + 3586TIP3 H217068 2.606 2.940 -3.796 + 3587TIP3 OH217069 2.891 1.950 -2.677 + 3587TIP3 H117070 2.842 1.991 -2.750 + 3587TIP3 H217071 2.898 1.858 -2.708 + 3588TIP3 OH217072 1.590 2.616 -2.865 + 3588TIP3 H117073 1.617 2.569 -2.784 + 3588TIP3 H217074 1.516 2.561 -2.898 + 3589TIP3 OH217075 1.910 1.463 -3.289 + 3589TIP3 H117076 1.828 1.457 -3.341 + 3589TIP3 H217077 1.886 1.536 -3.229 + 3590TIP3 OH217078 2.346 1.422 -2.923 + 3590TIP3 H117079 2.399 1.367 -2.861 + 3590TIP3 H217080 2.256 1.386 -2.912 + 3591TIP3 OH217081 2.663 1.801 -2.871 + 3591TIP3 H117082 2.600 1.785 -2.798 + 3591TIP3 H217083 2.655 1.896 -2.888 + 3592TIP3 OH217084 2.834 2.270 -4.251 + 3592TIP3 H117085 2.803 2.252 -4.341 + 3592TIP3 H217086 2.875 2.356 -4.264 + 3593TIP3 OH217087 2.326 1.660 -4.219 + 3593TIP3 H117088 2.278 1.653 -4.136 + 3593TIP3 H217089 2.284 1.589 -4.270 + 3594TIP3 OH217090 1.895 1.941 -3.149 + 3594TIP3 H117091 1.839 1.953 -3.070 + 3594TIP3 H217092 1.902 2.033 -3.184 + 3595TIP3 OH217093 1.887 1.952 -3.661 + 3595TIP3 H117094 1.791 1.936 -3.676 + 3595TIP3 H217095 1.922 1.928 -3.749 + 3596TIP3 OH217096 2.457 2.003 -3.785 + 3596TIP3 H117097 2.416 2.085 -3.819 + 3596TIP3 H217098 2.522 1.983 -3.855 + 3597TIP3 OH217099 2.369 2.027 -2.645 + 3597TIP3 H117100 2.318 1.950 -2.611 + 3597TIP3 H217101 2.457 2.011 -2.606 + 3598TIP3 OH217102 2.536 1.944 -3.505 + 3598TIP3 H117103 2.508 2.001 -3.579 + 3598TIP3 H217104 2.557 1.863 -3.555 + 3599TIP3 OH217105 1.628 1.958 -2.964 + 3599TIP3 H117106 1.658 1.989 -2.877 + 3599TIP3 H217107 1.595 1.869 -2.943 + 3600TIP3 OH217108 2.008 1.735 -4.298 + 3600TIP3 H117109 1.975 1.675 -4.228 + 3600TIP3 H217110 1.926 1.752 -4.348 + 3601TIP3 OH217111 1.315 1.707 -3.600 + 3601TIP3 H117112 1.377 1.700 -3.526 + 3601TIP3 H217113 1.362 1.666 -3.674 + 3602TIP3 OH217114 1.480 1.753 -4.032 + 3602TIP3 H117115 1.528 1.799 -4.103 + 3602TIP3 H217116 1.404 1.812 -4.018 + 3603TIP3 OH217117 2.446 2.113 -3.059 + 3603TIP3 H117118 2.490 2.041 -3.109 + 3603TIP3 H217119 2.412 2.065 -2.982 + 3604TIP3 OH217120 2.167 1.709 -3.557 + 3604TIP3 H117121 2.072 1.702 -3.535 + 3604TIP3 H217122 2.209 1.688 -3.472 + 3605TIP3 OH217123 1.626 1.832 -3.692 + 3605TIP3 H117124 1.541 1.856 -3.735 + 3605TIP3 H217125 1.652 1.751 -3.740 + 3606TIP3 OH217126 1.982 1.867 -3.927 + 3606TIP3 H117127 2.078 1.872 -3.912 + 3606TIP3 H217128 1.963 1.939 -3.988 + 3607TIP3 OH217129 2.605 1.622 -3.255 + 3607TIP3 H117130 2.541 1.623 -3.181 + 3607TIP3 H217131 2.548 1.588 -3.326 + 3608TIP3 OH217132 1.860 1.995 -4.180 + 3608TIP3 H117133 1.780 1.945 -4.206 + 3608TIP3 H217134 1.927 1.949 -4.231 + 3609TIP3 OH217135 2.905 3.201 -2.589 + 3609TIP3 H117136 2.928 3.245 -2.672 + 3609TIP3 H217137 2.977 3.230 -2.530 + 3610TIP3 OH217138 1.696 2.463 -2.646 + 3610TIP3 H117139 1.763 2.470 -2.576 + 3610TIP3 H217140 1.615 2.459 -2.591 + 3611TIP3 OH217141 2.268 1.963 -3.375 + 3611TIP3 H117142 2.341 1.920 -3.421 + 3611TIP3 H217143 2.252 1.902 -3.300 + 3612TIP3 OH217144 1.801 1.604 -3.762 + 3612TIP3 H117145 1.743 1.527 -3.748 + 3612TIP3 H217146 1.882 1.563 -3.794 + 3613TIP3 OH217147 2.165 1.809 -3.151 + 3613TIP3 H117148 2.088 1.867 -3.149 + 3613TIP3 H217149 2.214 1.834 -3.069 + 3614TIP3 OH217150 2.180 2.446 -3.960 + 3614TIP3 H117151 2.106 2.391 -3.993 + 3614TIP3 H217152 2.161 2.453 -3.864 + 3615TIP3 OH217153 2.902 2.363 -3.087 + 3615TIP3 H117154 2.952 2.418 -3.151 + 3615TIP3 H217155 2.816 2.353 -3.133 + 3616TIP3 OH217156 2.601 1.721 -4.178 + 3616TIP3 H117157 2.505 1.719 -4.191 + 3616TIP3 H217158 2.617 1.802 -4.126 + 3617TIP3 OH217159 2.343 2.448 -2.828 + 3617TIP3 H117160 2.312 2.417 -2.742 + 3617TIP3 H217161 2.313 2.540 -2.828 + 3618TIP3 OH217162 2.655 1.910 -3.983 + 3618TIP3 H117163 2.744 1.893 -3.945 + 3618TIP3 H217164 2.668 1.991 -4.035 + 3619TIP3 OH217165 1.693 2.386 -3.378 + 3619TIP3 H117166 1.749 2.375 -3.456 + 3619TIP3 H217167 1.703 2.300 -3.333 + 3620TIP3 OH217168 2.422 2.582 -4.070 + 3620TIP3 H117169 2.395 2.671 -4.038 + 3620TIP3 H217170 2.346 2.529 -4.041 + 3621TIP3 OH217171 1.421 2.213 -2.853 + 3621TIP3 H117172 1.434 2.171 -2.766 + 3621TIP3 H217173 1.356 2.154 -2.895 + 3622TIP3 OH217174 2.116 2.165 -2.654 + 3622TIP3 H117175 2.082 2.139 -2.741 + 3622TIP3 H217176 2.209 2.137 -2.663 + 3623TIP3 OH217177 2.569 2.706 -2.881 + 3623TIP3 H117178 2.473 2.716 -2.887 + 3623TIP3 H217179 2.586 2.732 -2.789 + 3624TIP3 OH217180 3.128 1.919 -3.999 + 3624TIP3 H117181 3.065 1.900 -4.071 + 3624TIP3 H217182 3.139 2.015 -4.017 + 3625TIP3 OH217183 3.168 2.516 -2.724 + 3625TIP3 H117184 3.075 2.538 -2.743 + 3625TIP3 H217185 3.202 2.499 -2.814 + 3626TIP3 OH217186 2.941 2.766 -4.000 + 3626TIP3 H117187 2.924 2.691 -3.941 + 3626TIP3 H217188 2.988 2.725 -4.073 + 3627TIP3 OH217189 2.668 2.307 -3.256 + 3627TIP3 H117190 2.574 2.291 -3.280 + 3627TIP3 H217191 2.711 2.235 -3.306 + 3628TIP3 OH217192 1.931 2.714 -3.657 + 3628TIP3 H117193 1.972 2.801 -3.664 + 3628TIP3 H217194 1.838 2.735 -3.674 + 3629TIP3 OH217195 1.540 2.207 -4.200 + 3629TIP3 H117196 1.592 2.274 -4.151 + 3629TIP3 H217197 1.449 2.225 -4.170 + 3630TIP3 OH217198 2.112 2.484 -3.694 + 3630TIP3 H117199 2.084 2.575 -3.676 + 3630TIP3 H217200 2.044 2.433 -3.648 + 3631TIP3 OH217201 2.130 2.910 -3.055 + 3631TIP3 H117202 2.186 2.984 -3.083 + 3631TIP3 H217203 2.192 2.861 -2.998 + 3632TIP3 OH217204 1.975 3.005 -3.735 + 3632TIP3 H117205 1.879 3.019 -3.724 + 3632TIP3 H217206 2.010 3.092 -3.708 + 3633TIP3 OH217207 2.471 2.484 -3.099 + 3633TIP3 H117208 2.443 2.457 -3.009 + 3633TIP3 H217209 2.545 2.424 -3.115 + 3634TIP3 OH217210 2.684 2.608 -4.195 + 3634TIP3 H117211 2.737 2.569 -4.123 + 3634TIP3 H217212 2.596 2.601 -4.155 + 3635TIP3 OH217213 2.766 2.942 -2.859 + 3635TIP3 H117214 2.690 2.897 -2.901 + 3635TIP3 H217215 2.776 3.021 -2.914 + 3636TIP3 OH217216 3.172 3.061 -4.159 + 3636TIP3 H117217 3.244 3.125 -4.142 + 3636TIP3 H217218 3.094 3.116 -4.138 + 3637TIP3 OH217219 1.550 1.678 -2.891 + 3637TIP3 H117220 1.459 1.704 -2.915 + 3637TIP3 H217221 1.535 1.592 -2.848 + 3638TIP3 OH217222 2.784 2.473 -3.967 + 3638TIP3 H117223 2.757 2.398 -3.911 + 3638TIP3 H217224 2.881 2.470 -3.959 + 3639TIP3 OH217225 1.527 2.854 -3.050 + 3639TIP3 H117226 1.556 2.763 -3.033 + 3639TIP3 H217227 1.548 2.895 -2.966 + 3640TIP3 OH217228 2.135 2.717 -4.329 + 3640TIP3 H117229 2.176 2.632 -4.353 + 3640TIP3 H217230 2.087 2.692 -4.248 + 3641TIP3 OH217231 1.995 2.670 -4.080 + 3641TIP3 H117232 2.043 2.620 -4.012 + 3641TIP3 H217233 2.011 2.763 -4.051 + 3642TIP3 OH217234 1.684 2.412 -4.035 + 3642TIP3 H117235 1.605 2.448 -3.989 + 3642TIP3 H217236 1.724 2.494 -4.068 + 3643TIP3 OH217237 2.448 1.663 -3.036 + 3643TIP3 H117238 2.509 1.688 -2.966 + 3643TIP3 H217239 2.398 1.589 -2.995 + 3644TIP3 OH217240 2.504 1.622 -3.921 + 3644TIP3 H117241 2.540 1.666 -4.000 + 3644TIP3 H217242 2.559 1.658 -3.851 + 3645TIP3 OH217243 2.286 2.830 -4.032 + 3645TIP3 H117244 2.211 2.883 -4.000 + 3645TIP3 H217245 2.342 2.899 -4.071 + 3646TIP3 OH217246 2.245 1.814 -3.815 + 3646TIP3 H117247 2.328 1.865 -3.802 + 3646TIP3 H217248 2.222 1.791 -3.723 + 3647TIP3 OH217249 2.289 1.897 -2.900 + 3647TIP3 H117250 2.293 1.949 -2.818 + 3647TIP3 H217251 2.342 1.820 -2.876 + 3648TIP3 OH217252 2.315 1.511 -3.724 + 3648TIP3 H117253 2.296 1.579 -3.657 + 3648TIP3 H217254 2.386 1.554 -3.775 + 3649TIP3 OH217255 2.005 2.949 -4.026 + 3649TIP3 H117256 2.012 3.034 -4.073 + 3649TIP3 H217257 1.994 2.977 -3.933 + 3650TIP3 OH217258 1.884 1.615 -4.082 + 3650TIP3 H117259 1.882 1.684 -4.014 + 3650TIP3 H217260 1.958 1.560 -4.049 + 3651TIP3 OH217261 2.916 1.699 -2.810 + 3651TIP3 H117262 2.820 1.712 -2.826 + 3651TIP3 H217263 2.942 1.675 -2.900 + 3652TIP3 OH217264 2.767 2.082 -3.408 + 3652TIP3 H117265 2.685 2.037 -3.435 + 3652TIP3 H217266 2.816 2.010 -3.362 + 3653TIP3 OH217267 1.717 2.705 -4.154 + 3653TIP3 H117268 1.800 2.736 -4.114 + 3653TIP3 H217269 1.750 2.662 -4.235 + 3654TIP3 OH217270 1.550 1.928 -4.251 + 3654TIP3 H117271 1.555 2.024 -4.235 + 3654TIP3 H217272 1.462 1.920 -4.290 + 3655TIP3 OH217273 2.873 2.970 -3.267 + 3655TIP3 H117274 2.856 3.050 -3.319 + 3655TIP3 H217275 2.967 2.981 -3.248 + 3656TIP3 OH217276 1.629 1.419 -3.371 + 3656TIP3 H117277 1.613 1.416 -3.467 + 3656TIP3 H217278 1.597 1.332 -3.341 + 3657TIP3 OH217279 1.517 2.769 -3.748 + 3657TIP3 H117280 1.440 2.822 -3.723 + 3657TIP3 H217281 1.557 2.822 -3.818 + 3658TIP3 OH217282 1.460 3.059 -2.628 + 3658TIP3 H117283 1.518 3.030 -2.555 + 3658TIP3 H217284 1.421 2.973 -2.657 + 3659TIP3 OH217285 1.928 2.966 -2.450 + 3659TIP3 H117286 1.998 2.902 -2.428 + 3659TIP3 H217287 1.906 2.938 -2.541 + 3660TIP3 OH217288 2.351 2.902 -4.335 + 3660TIP3 H117289 2.271 2.846 -4.326 + 3660TIP3 H217290 2.418 2.834 -4.352 + 3661TIP3 OH217291 2.577 2.792 -2.593 + 3661TIP3 H117292 2.538 2.711 -2.555 + 3661TIP3 H217293 2.646 2.814 -2.527 + 3662TIP3 OH217294 2.741 2.870 -4.289 + 3662TIP3 H117295 2.766 2.792 -4.239 + 3662TIP3 H217296 2.827 2.910 -4.314 + 3663TIP3 OH217297 1.454 2.422 -2.517 + 3663TIP3 H117298 1.462 2.330 -2.547 + 3663TIP3 H217299 1.377 2.452 -2.568 + 3664TIP3 OH217300 1.885 2.434 -4.320 + 3664TIP3 H117301 1.918 2.418 -4.231 + 3664TIP3 H217302 1.961 2.470 -4.368 + 3665TIP3 OH217303 2.120 2.441 -2.583 + 3665TIP3 H117304 2.088 2.474 -2.668 + 3665TIP3 H217305 2.125 2.344 -2.598 + 3666TIP3 OH217306 2.410 2.580 -4.347 + 3666TIP3 H117307 2.428 2.597 -4.253 + 3666TIP3 H217308 2.481 2.519 -4.372 + 3667TIP3 OH217309 2.656 2.402 -2.843 + 3667TIP3 H117310 2.734 2.456 -2.863 + 3667TIP3 H217311 2.586 2.470 -2.845 + 3668TIP3 OH217312 1.542 2.137 -2.599 + 3668TIP3 H117313 1.613 2.071 -2.598 + 3668TIP3 H217314 1.536 2.158 -2.504 + 3669TIP3 OH217315 1.995 2.256 -4.090 + 3669TIP3 H117316 1.928 2.236 -4.024 + 3669TIP3 H217317 1.976 2.185 -4.154 + 3670TIP3 OH217318 1.906 2.047 -2.858 + 3670TIP3 H117319 1.854 2.126 -2.835 + 3670TIP3 H217320 1.972 2.085 -2.918 + 3671TIP3 OH217321 2.438 2.320 -2.499 + 3671TIP3 H117322 2.528 2.301 -2.532 + 3671TIP3 H217323 2.411 2.234 -2.463 + 3672TIP3 OH217324 1.968 1.780 -2.742 + 3672TIP3 H117325 1.973 1.712 -2.813 + 3672TIP3 H217326 1.945 1.859 -2.793 + 3673TIP3 OH217327 2.000 1.625 -2.997 + 3673TIP3 H117328 2.052 1.676 -3.061 + 3673TIP3 H217329 1.909 1.628 -3.033 + 3674TIP3 OH217330 2.155 2.169 -2.956 + 3674TIP3 H117331 2.238 2.161 -3.005 + 3674TIP3 H217332 2.124 2.257 -2.987 + 3675TIP3 OH217333 2.614 1.961 -2.470 + 3675TIP3 H117334 2.639 1.868 -2.478 + 3675TIP3 H217335 2.699 2.005 -2.486 + 3676TIP3 OH217336 2.709 2.241 -2.628 + 3676TIP3 H117337 2.675 2.303 -2.697 + 3676TIP3 H217338 2.799 2.227 -2.664 + 3677TIP3 OH217339 1.789 1.962 -2.562 + 3677TIP3 H117340 1.734 1.882 -2.561 + 3677TIP3 H217341 1.869 1.931 -2.607 + 3678TIP3 OH217342 2.072 1.358 -2.960 + 3678TIP3 H117343 2.054 1.453 -2.977 + 3678TIP3 H217344 2.003 1.315 -3.015 + 3679TIP3 OH217345 2.198 1.814 -2.582 + 3679TIP3 H117346 2.160 1.793 -2.494 + 3679TIP3 H217347 2.120 1.796 -2.638 + 3680TIP3 OH217348 2.454 1.721 -2.694 + 3680TIP3 H117349 2.364 1.724 -2.656 + 3680TIP3 H217350 2.498 1.655 -2.637 + 3681TIP3 OH217351 2.637 1.572 -2.515 + 3681TIP3 H117352 2.623 1.475 -2.507 + 3681TIP3 H217353 2.615 1.604 -2.427 + 3682TIP3 OH217354 1.656 1.708 -2.578 + 3682TIP3 H117355 1.645 1.637 -2.644 + 3682TIP3 H217356 1.631 1.661 -2.496 + 3683TIP3 OH217357 2.056 1.306 -2.679 + 3683TIP3 H117358 2.117 1.230 -2.675 + 3683TIP3 H217359 2.052 1.321 -2.775 + 3684TIP3 OH217360 2.151 1.494 -2.494 + 3684TIP3 H117361 2.121 1.434 -2.565 + 3684TIP3 H217362 2.081 1.561 -2.491 + 3685TIP3 OH217363 2.064 3.194 -4.174 + 3685TIP3 H117364 2.158 3.213 -4.160 + 3685TIP3 H217365 2.039 3.259 -4.242 + 3686TIP3 OH217366 1.449 2.599 -4.194 + 3686TIP3 H117367 1.537 2.641 -4.198 + 3686TIP3 H217368 1.443 2.552 -4.279 + 3687TIP3 OH217369 1.354 3.153 -3.723 + 3687TIP3 H117370 1.279 3.120 -3.776 + 3687TIP3 H217371 1.356 3.088 -3.650 + 3688TIP3 OH217372 1.388 2.957 -3.520 + 3688TIP3 H117373 1.358 2.871 -3.488 + 3688TIP3 H217374 1.421 2.994 -3.437 + 3689TIP3 OH217375 3.154 3.081 -3.224 + 3689TIP3 H117376 3.171 3.080 -3.129 + 3689TIP3 H217377 3.236 3.121 -3.258 + 3690TIP3 OH217378 3.130 3.030 -2.930 + 3690TIP3 H117379 3.081 2.956 -2.969 + 3690TIP3 H217380 3.187 2.982 -2.868 + 3691TIP3 OH217381 2.931 2.571 -2.501 + 3691TIP3 H117382 2.842 2.582 -2.462 + 3691TIP3 H217383 2.976 2.652 -2.472 + 3692TIP3 OH217384 3.071 2.456 -3.931 + 3692TIP3 H117385 3.161 2.493 -3.917 + 3692TIP3 H217386 3.068 2.393 -3.856 + 3693TIP3 OH217387 3.116 2.256 -3.732 + 3693TIP3 H117388 3.049 2.201 -3.687 + 3693TIP3 H217389 3.185 2.270 -3.664 + 3694TIP3 OH217390 3.089 2.508 -3.234 + 3694TIP3 H117391 3.151 2.460 -3.290 + 3694TIP3 H217392 3.103 2.599 -3.263 + 3695TIP3 OH217393 2.961 2.798 -3.008 + 3695TIP3 H117394 2.888 2.840 -2.959 + 3695TIP3 H217395 2.916 2.764 -3.088 + 3696TIP3 OH217396 3.145 2.223 -4.107 + 3696TIP3 H117397 3.084 2.253 -4.175 + 3696TIP3 H217398 3.127 2.289 -4.038 + 3697TIP3 OH217399 2.967 1.963 -4.213 + 3697TIP3 H117400 2.997 2.034 -4.272 + 3697TIP3 H217401 2.999 1.885 -4.259 + 3698TIP3 OH217402 2.907 2.073 -3.651 + 3698TIP3 H117403 2.900 1.977 -3.668 + 3698TIP3 H217404 2.869 2.082 -3.561 + 3699TIP3 OH217405 1.395 2.292 -3.280 + 3699TIP3 H117406 1.420 2.298 -3.374 + 3699TIP3 H217407 1.481 2.271 -3.239 + 3700TIP3 OH217408 2.970 2.264 -2.735 + 3700TIP3 H117409 3.045 2.203 -2.719 + 3700TIP3 H217410 3.015 2.347 -2.756 + 3701TIP3 OH217411 3.126 2.074 -2.611 + 3701TIP3 H117412 3.047 2.021 -2.636 + 3701TIP3 H217413 3.197 2.007 -2.617 + 3702TIP3 OH217414 2.889 1.651 -4.333 + 3702TIP3 H117415 2.945 1.617 -4.262 + 3702TIP3 H217416 2.803 1.609 -4.318 + 3703TIP3 OH217417 2.891 1.824 -3.835 + 3703TIP3 H117418 2.917 1.730 -3.828 + 3703TIP3 H217419 2.973 1.862 -3.872 + 3704TIP3 OH217420 2.921 1.882 -3.289 + 3704TIP3 H117421 3.018 1.893 -3.291 + 3704TIP3 H217422 2.906 1.884 -3.193 + 3705TIP3 OH217423 2.937 1.952 -3.006 + 3705TIP3 H117424 2.851 1.990 -2.980 + 3705TIP3 H217425 2.989 2.031 -3.028 + 3706TIP3 OH217426 1.388 1.831 -2.643 + 3706TIP3 H117427 1.482 1.804 -2.635 + 3706TIP3 H217428 1.343 1.745 -2.634 + 3707TIP3 OH217429 3.191 1.367 -2.478 + 3707TIP3 H117430 3.234 1.297 -2.531 + 3707TIP3 H217431 3.196 1.444 -2.537 + 3708TIP3 OH217432 2.942 1.549 -3.830 + 3708TIP3 H117433 2.952 1.511 -3.741 + 3708TIP3 H217434 2.868 1.495 -3.865 + 3709TIP3 OH217435 1.463 1.661 -3.359 + 3709TIP3 H117436 1.510 1.576 -3.353 + 3709TIP3 H217437 1.531 1.721 -3.324 + 3710TIP3 OH217438 1.317 1.929 -3.255 + 3710TIP3 H117439 1.375 1.926 -3.333 + 3710TIP3 H217440 1.353 2.005 -3.208 + 3711TIP3 OH217441 3.130 1.573 -2.654 + 3711TIP3 H117442 3.042 1.614 -2.651 + 3711TIP3 H217443 3.120 1.516 -2.733 + 3712TIP3 OH217444 3.145 1.587 -4.174 + 3712TIP3 H117445 3.168 1.517 -4.235 + 3712TIP3 H217446 3.228 1.638 -4.170 + 3713TIP3 OH217447 1.366 1.568 -3.849 + 3713TIP3 H117448 1.272 1.566 -3.872 + 3713TIP3 H217449 1.405 1.623 -3.919 + 3714TIP3 OH217450 2.826 3.086 -3.638 + 3714TIP3 H117451 2.872 3.064 -3.721 + 3714TIP3 H217452 2.897 3.129 -3.588 + 3715TIP3 OH217453 1.359 1.454 -3.020 + 3715TIP3 H117454 1.287 1.409 -2.976 + 3715TIP3 H217455 1.312 1.503 -3.091 + 3716TIP3 OH217456 1.570 2.763 -2.567 + 3716TIP3 H117457 1.497 2.758 -2.630 + 3716TIP3 H217458 1.525 2.754 -2.482 + 3717TIP3 OH217459 1.854 2.858 -3.000 + 3717TIP3 H117460 1.823 2.944 -3.035 + 3717TIP3 H217461 1.950 2.868 -3.017 + 3718TIP3 OH217462 2.305 2.989 -2.698 + 3718TIP3 H117463 2.319 2.972 -2.604 + 3718TIP3 H217464 2.388 3.034 -2.723 + 3719TIP3 OH217465 2.534 3.135 -2.775 + 3719TIP3 H117466 2.603 3.071 -2.797 + 3719TIP3 H217467 2.564 3.165 -2.687 + 3720TIP3 OH217468 3.017 1.395 -2.855 + 3720TIP3 H117469 2.937 1.413 -2.906 + 3720TIP3 H217470 3.039 1.305 -2.888 + 3721TIP3 OH217471 1.592 3.154 -2.966 + 3721TIP3 H117472 1.532 3.217 -3.011 + 3721TIP3 H217473 1.558 3.158 -2.876 + 3722TIP3 OH217474 1.841 3.131 -3.111 + 3722TIP3 H117475 1.756 3.150 -3.068 + 3722TIP3 H217476 1.844 3.201 -3.180 + 3723TIP3 OH217477 2.315 3.131 -3.155 + 3723TIP3 H117478 2.278 3.176 -3.233 + 3723TIP3 H217479 2.324 3.205 -3.092 + 3724TIP3 OH217480 2.549 3.002 -3.063 + 3724TIP3 H117481 2.464 3.039 -3.096 + 3724TIP3 H217482 2.605 3.081 -3.065 + 3725TIP3 OH217483 2.802 3.175 -3.044 + 3725TIP3 H117484 2.798 3.270 -3.067 + 3725TIP3 H217485 2.830 3.137 -3.129 + 3726TIP3 OH217486 1.550 3.034 -3.272 + 3726TIP3 H117487 1.548 2.985 -3.187 + 3726TIP3 H217488 1.626 2.990 -3.315 + 3727TIP3 OH217489 1.752 2.909 -3.429 + 3727TIP3 H117490 1.736 2.816 -3.401 + 3727TIP3 H217491 1.843 2.924 -3.396 + 3728TIP3 OH217492 2.027 2.955 -3.339 + 3728TIP3 H117493 2.046 2.862 -3.360 + 3728TIP3 H217494 2.034 2.953 -3.243 + 3729TIP3 OH217495 2.360 1.544 -3.410 + 3729TIP3 H117496 2.291 1.477 -3.395 + 3729TIP3 H217497 2.420 1.498 -3.470 + 3730TIP3 OH217498 2.855 1.348 -3.362 + 3730TIP3 H117499 2.931 1.391 -3.405 + 3730TIP3 H217500 2.780 1.375 -3.418 + 3731TIP3 OH217501 3.064 1.456 -3.575 + 3731TIP3 H117502 3.134 1.416 -3.628 + 3731TIP3 H217503 3.095 1.549 -3.567 + 3732TIP3 OH217504 1.596 1.416 -3.653 + 3732TIP3 H117505 1.510 1.404 -3.697 + 3732TIP3 H217506 1.637 1.329 -3.668 + 3733TIP3 OH217507 1.476 1.371 -4.079 + 3733TIP3 H117508 1.533 1.435 -4.127 + 3733TIP3 H217509 1.440 1.427 -4.008 + 3734TIP3 OH217510 2.041 1.402 -3.666 + 3734TIP3 H117511 2.134 1.428 -3.680 + 3734TIP3 H217512 2.040 1.389 -3.570 + 3735TIP3 OH217513 2.603 1.402 -3.524 + 3735TIP3 H117514 2.627 1.387 -3.616 + 3735TIP3 H217515 2.563 1.317 -3.500 + 3736TIP3 OH217516 2.706 1.400 -3.920 + 3736TIP3 H117517 2.628 1.445 -3.956 + 3736TIP3 H217518 2.674 1.308 -3.914 + 3737TIP3 OH217519 1.484 2.962 -3.967 + 3737TIP3 H117520 1.410 2.960 -4.031 + 3737TIP3 H217521 1.482 3.054 -3.940 + 3738TIP3 OH217522 1.642 1.546 -4.229 + 3738TIP3 H117523 1.693 1.483 -4.283 + 3738TIP3 H217524 1.712 1.589 -4.178 + 3739TIP3 OH217525 2.155 1.564 -3.959 + 3739TIP3 H117526 2.194 1.508 -3.891 + 3739TIP3 H217527 2.178 1.652 -3.924 + 3740TIP3 OH217528 2.359 3.124 -4.145 + 3740TIP3 H117529 2.457 3.136 -4.149 + 3740TIP3 H217530 2.348 3.064 -4.221 + 3741TIP3 OH217531 3.003 3.045 -3.885 + 3741TIP3 H117532 2.983 2.962 -3.932 + 3741TIP3 H217533 2.999 3.111 -3.957 + 3742TIP3 OH217534 1.575 1.438 -2.701 + 3742TIP3 H117535 1.535 1.357 -2.664 + 3742TIP3 H217536 1.667 1.427 -2.673 + 3743TIP3 OH217537 1.814 1.378 -2.526 + 3743TIP3 H117538 1.896 1.344 -2.568 + 3743TIP3 H217539 1.778 1.298 -2.485 + 3744TIP3 OH217540 1.682 3.068 -4.232 + 3744TIP3 H117541 1.640 3.095 -4.150 + 3744TIP3 H217542 1.746 3.001 -4.205 + 3745TIP3 OH217543 2.626 1.292 -2.509 + 3745TIP3 H117544 2.629 1.247 -2.422 + 3745TIP3 H217545 2.720 1.286 -2.536 + 3746TIP3 OH217546 2.962 2.923 -2.641 + 3746TIP3 H117547 2.889 2.903 -2.702 + 3746TIP3 H217548 2.945 3.016 -2.621 + 3747TIP3 OH217549 4.213 2.197 -3.313 + 3747TIP3 H117550 4.291 2.228 -3.263 + 3747TIP3 H217551 4.246 2.197 -3.403 + 3748TIP3 OH217552 3.515 2.193 -3.152 + 3748TIP3 H117553 3.514 2.118 -3.089 + 3748TIP3 H217554 3.587 2.247 -3.117 + 3749TIP3 OH217555 3.580 2.655 -3.300 + 3749TIP3 H117556 3.557 2.564 -3.328 + 3749TIP3 H217557 3.675 2.644 -3.282 + 3750TIP3 OH217558 3.281 1.996 -3.763 + 3750TIP3 H117559 3.241 2.084 -3.752 + 3750TIP3 H217560 3.210 1.948 -3.808 + 3751TIP3 OH217561 3.360 2.242 -3.579 + 3751TIP3 H117562 3.376 2.159 -3.529 + 3751TIP3 H217563 3.445 2.255 -3.624 + 3752TIP3 OH217564 4.120 2.485 -3.253 + 3752TIP3 H117565 4.146 2.412 -3.310 + 3752TIP3 H217566 4.204 2.507 -3.210 + 3753TIP3 OH217567 3.745 1.720 -3.505 + 3753TIP3 H117568 3.758 1.806 -3.549 + 3753TIP3 H217569 3.707 1.669 -3.579 + 3754TIP3 OH217570 3.412 1.992 -3.453 + 3754TIP3 H117571 3.475 1.945 -3.397 + 3754TIP3 H217572 3.420 1.944 -3.537 + 3755TIP3 OH217573 3.952 2.129 -3.507 + 3755TIP3 H117574 4.027 2.077 -3.472 + 3755TIP3 H217575 3.902 2.059 -3.553 + 3756TIP3 OH217576 3.624 1.598 -3.089 + 3756TIP3 H117577 3.584 1.649 -3.161 + 3756TIP3 H217578 3.558 1.612 -3.018 + 3757TIP3 OH217579 3.915 2.381 -3.074 + 3757TIP3 H117580 3.843 2.442 -3.049 + 3757TIP3 H217581 3.980 2.442 -3.114 + 3758TIP3 OH217582 3.584 1.803 -3.295 + 3758TIP3 H117583 3.648 1.861 -3.249 + 3758TIP3 H217584 3.642 1.766 -3.365 + 3759TIP3 OH217585 3.715 2.573 -3.002 + 3759TIP3 H117586 3.714 2.664 -3.036 + 3759TIP3 H217587 3.628 2.570 -2.959 + 3760TIP3 OH217588 3.345 2.547 -3.918 + 3760TIP3 H117589 3.327 2.593 -4.002 + 3760TIP3 H217590 3.364 2.621 -3.856 + 3761TIP3 OH217591 4.043 1.345 -3.375 + 3761TIP3 H117592 4.014 1.252 -3.375 + 3761TIP3 H217593 3.963 1.389 -3.338 + 3762TIP3 OH217594 4.272 2.224 -3.918 + 3762TIP3 H117595 4.202 2.293 -3.922 + 3762TIP3 H217596 4.338 2.264 -3.976 + 3763TIP3 OH217597 4.286 2.082 -4.213 + 3763TIP3 H117598 4.352 2.089 -4.142 + 3763TIP3 H217599 4.302 1.995 -4.247 + 3764TIP3 OH217600 3.758 2.317 -3.614 + 3764TIP3 H117601 3.729 2.274 -3.697 + 3764TIP3 H217602 3.824 2.254 -3.580 + 3765TIP3 OH217603 3.896 2.656 -3.339 + 3765TIP3 H117604 3.888 2.619 -3.428 + 3765TIP3 H217605 3.976 2.612 -3.306 + 3766TIP3 OH217606 3.815 2.201 -3.267 + 3766TIP3 H117607 3.876 2.199 -3.344 + 3766TIP3 H217608 3.857 2.266 -3.209 + 3767TIP3 OH217609 3.903 2.635 -2.784 + 3767TIP3 H117610 3.852 2.701 -2.736 + 3767TIP3 H217611 3.840 2.608 -2.854 + 3768TIP3 OH217612 3.595 2.269 -2.869 + 3768TIP3 H117613 3.600 2.330 -2.794 + 3768TIP3 H217614 3.499 2.259 -2.880 + 3769TIP3 OH217615 4.251 2.844 -3.699 + 3769TIP3 H117616 4.299 2.892 -3.630 + 3769TIP3 H217617 4.199 2.914 -3.740 + 3770TIP3 OH217618 3.711 2.852 -2.701 + 3770TIP3 H117619 3.701 2.855 -2.798 + 3770TIP3 H217620 3.623 2.823 -2.671 + 3771TIP3 OH217621 3.652 2.192 -3.865 + 3771TIP3 H117622 3.628 2.269 -3.918 + 3771TIP3 H217623 3.582 2.130 -3.887 + 3772TIP3 OH217624 3.255 2.461 -2.989 + 3772TIP3 H117625 3.212 2.461 -3.077 + 3772TIP3 H217626 3.269 2.366 -2.974 + 3773TIP3 OH217627 3.261 2.753 -3.296 + 3773TIP3 H117628 3.355 2.726 -3.293 + 3773TIP3 H217629 3.257 2.816 -3.222 + 3774TIP3 OH217630 4.173 2.735 -2.833 + 3774TIP3 H117631 4.180 2.824 -2.795 + 3774TIP3 H217632 4.082 2.709 -2.812 + 3775TIP3 OH217633 4.183 3.116 -3.846 + 3775TIP3 H117634 4.206 3.111 -3.940 + 3775TIP3 H217635 4.211 3.205 -3.821 + 3776TIP3 OH217636 3.578 3.004 -3.703 + 3776TIP3 H117637 3.586 3.013 -3.607 + 3776TIP3 H217638 3.486 3.030 -3.715 + 3777TIP3 OH217639 3.474 2.620 -2.867 + 3777TIP3 H117640 3.500 2.572 -2.786 + 3777TIP3 H217641 3.401 2.566 -2.902 + 3778TIP3 OH217642 3.797 1.462 -3.291 + 3778TIP3 H117643 3.714 1.455 -3.341 + 3778TIP3 H217644 3.776 1.536 -3.232 + 3779TIP3 OH217645 4.234 1.399 -2.862 + 3779TIP3 H117646 4.245 1.326 -2.799 + 3779TIP3 H217647 4.142 1.381 -2.894 + 3780TIP3 OH217648 4.223 1.669 -4.207 + 3780TIP3 H117649 4.159 1.666 -4.136 + 3780TIP3 H217650 4.189 1.603 -4.268 + 3781TIP3 OH217651 3.779 1.942 -3.149 + 3781TIP3 H117652 3.720 1.954 -3.072 + 3781TIP3 H217653 3.787 2.034 -3.184 + 3782TIP3 OH217654 3.774 1.948 -3.660 + 3782TIP3 H117655 3.678 1.939 -3.676 + 3782TIP3 H217656 3.809 1.932 -3.750 + 3783TIP3 OH217657 4.272 1.999 -3.711 + 3783TIP3 H117658 4.266 2.093 -3.736 + 3783TIP3 H217659 4.366 1.990 -3.689 + 3784TIP3 OH217660 4.252 2.032 -2.626 + 3784TIP3 H117661 4.195 1.952 -2.613 + 3784TIP3 H217662 4.338 1.987 -2.629 + 3785TIP3 OH217663 3.515 1.959 -2.963 + 3785TIP3 H117664 3.544 1.988 -2.876 + 3785TIP3 H217665 3.482 1.870 -2.944 + 3786TIP3 OH217666 3.893 1.693 -4.314 + 3786TIP3 H117667 3.855 1.673 -4.226 + 3786TIP3 H217668 3.822 1.750 -4.350 + 3787TIP3 OH217669 3.200 1.705 -3.600 + 3787TIP3 H117670 3.261 1.701 -3.525 + 3787TIP3 H217671 3.250 1.666 -3.673 + 3788TIP3 OH217672 3.358 1.748 -4.039 + 3788TIP3 H117673 3.413 1.798 -4.102 + 3788TIP3 H217674 3.290 1.814 -4.017 + 3789TIP3 OH217675 4.350 2.084 -3.022 + 3789TIP3 H117676 4.378 2.018 -3.089 + 3789TIP3 H217677 4.272 2.040 -2.987 + 3790TIP3 OH217678 4.047 1.683 -3.553 + 3790TIP3 H117679 3.954 1.697 -3.532 + 3790TIP3 H217680 4.089 1.714 -3.471 + 3791TIP3 OH217681 3.509 1.830 -3.690 + 3791TIP3 H117682 3.427 1.857 -3.734 + 3791TIP3 H217683 3.536 1.751 -3.740 + 3792TIP3 OH217684 3.872 1.865 -3.926 + 3792TIP3 H117685 3.967 1.881 -3.919 + 3792TIP3 H217686 3.843 1.925 -3.997 + 3793TIP3 OH217687 3.731 1.981 -4.157 + 3793TIP3 H117688 3.667 1.934 -4.213 + 3793TIP3 H217689 3.803 2.000 -4.219 + 3794TIP3 OH217690 3.581 2.462 -2.648 + 3794TIP3 H117691 3.650 2.471 -2.578 + 3794TIP3 H217692 3.501 2.463 -2.591 + 3795TIP3 OH217693 4.137 1.917 -3.414 + 3795TIP3 H117694 4.219 1.893 -3.460 + 3795TIP3 H217695 4.164 1.913 -3.321 + 3796TIP3 OH217696 3.684 1.604 -3.764 + 3796TIP3 H117697 3.627 1.527 -3.746 + 3796TIP3 H217698 3.767 1.562 -3.792 + 3797TIP3 OH217699 4.048 1.796 -3.144 + 3797TIP3 H117700 3.980 1.863 -3.161 + 3797TIP3 H217701 4.101 1.837 -3.073 + 3798TIP3 OH217702 4.071 2.428 -3.953 + 3798TIP3 H117703 3.991 2.387 -3.990 + 3798TIP3 H217704 4.048 2.443 -3.858 + 3799TIP3 OH217705 4.206 2.433 -2.832 + 3799TIP3 H117706 4.183 2.424 -2.740 + 3799TIP3 H217707 4.214 2.529 -2.845 + 3800TIP3 OH217708 3.577 2.385 -3.379 + 3800TIP3 H117709 3.635 2.376 -3.457 + 3800TIP3 H217710 3.591 2.299 -3.335 + 3801TIP3 OH217711 4.282 2.574 -4.050 + 3801TIP3 H117712 4.252 2.666 -4.035 + 3801TIP3 H217713 4.205 2.524 -4.018 + 3802TIP3 OH217714 3.303 2.214 -2.851 + 3802TIP3 H117715 3.321 2.168 -2.766 + 3802TIP3 H217716 3.244 2.153 -2.897 + 3803TIP3 OH217717 4.002 2.164 -2.650 + 3803TIP3 H117718 3.967 2.134 -2.736 + 3803TIP3 H217719 4.096 2.140 -2.659 + 3804TIP3 OH217720 3.814 2.715 -3.654 + 3804TIP3 H117721 3.856 2.802 -3.665 + 3804TIP3 H217722 3.721 2.738 -3.672 + 3805TIP3 OH217723 3.424 2.205 -4.200 + 3805TIP3 H117724 3.479 2.271 -4.153 + 3805TIP3 H217725 3.334 2.226 -4.167 + 3806TIP3 OH217726 3.994 2.482 -3.692 + 3806TIP3 H117727 3.970 2.575 -3.677 + 3806TIP3 H217728 3.922 2.436 -3.648 + 3807TIP3 OH217729 4.020 2.913 -3.050 + 3807TIP3 H117730 4.078 2.983 -3.087 + 3807TIP3 H217731 4.085 2.861 -3.001 + 3808TIP3 OH217732 3.856 3.005 -3.734 + 3808TIP3 H117733 3.758 3.013 -3.726 + 3808TIP3 H217734 3.885 3.094 -3.708 + 3809TIP3 OH217735 3.436 1.680 -2.890 + 3809TIP3 H117736 3.345 1.704 -2.917 + 3809TIP3 H217737 3.421 1.592 -2.850 + 3810TIP3 OH217738 3.410 2.861 -3.060 + 3810TIP3 H117739 3.443 2.772 -3.047 + 3810TIP3 H217740 3.436 2.903 -2.978 + 3811TIP3 OH217741 4.012 2.712 -4.333 + 3811TIP3 H117742 4.077 2.641 -4.348 + 3811TIP3 H217743 3.972 2.685 -4.248 + 3812TIP3 OH217744 3.883 2.666 -4.075 + 3812TIP3 H117745 3.931 2.618 -4.006 + 3812TIP3 H217746 3.898 2.759 -4.049 + 3813TIP3 OH217747 3.562 2.410 -4.036 + 3813TIP3 H117748 3.488 2.451 -3.987 + 3813TIP3 H217749 3.610 2.489 -4.065 + 3814TIP3 OH217750 4.339 1.707 -2.982 + 3814TIP3 H117751 4.381 1.628 -2.948 + 3814TIP3 H217752 4.274 1.669 -3.043 + 3815TIP3 OH217753 4.162 2.830 -4.028 + 3815TIP3 H117754 4.086 2.881 -3.999 + 3815TIP3 H217755 4.216 2.901 -4.067 + 3816TIP3 OH217756 4.139 1.791 -3.816 + 3816TIP3 H117757 4.198 1.865 -3.788 + 3816TIP3 H217758 4.100 1.773 -3.729 + 3817TIP3 OH217759 4.163 1.892 -2.895 + 3817TIP3 H117760 4.183 1.945 -2.817 + 3817TIP3 H217761 4.236 1.827 -2.898 + 3818TIP3 OH217762 4.194 1.502 -3.698 + 3818TIP3 H117763 4.164 1.580 -3.645 + 3818TIP3 H217764 4.272 1.539 -3.744 + 3819TIP3 OH217765 3.888 2.947 -4.026 + 3819TIP3 H117766 3.899 3.032 -4.072 + 3819TIP3 H217767 3.874 2.976 -3.934 + 3820TIP3 OH217768 3.770 1.616 -4.081 + 3820TIP3 H117769 3.761 1.688 -4.016 + 3820TIP3 H217770 3.844 1.565 -4.044 + 3821TIP3 OH217771 3.604 2.702 -4.157 + 3821TIP3 H117772 3.682 2.738 -4.112 + 3821TIP3 H217773 3.646 2.654 -4.229 + 3822TIP3 OH217774 3.433 1.923 -4.257 + 3822TIP3 H117775 3.445 2.018 -4.240 + 3822TIP3 H217776 3.341 1.921 -4.291 + 3823TIP3 OH217777 3.517 1.418 -3.371 + 3823TIP3 H117778 3.498 1.416 -3.467 + 3823TIP3 H217779 3.483 1.332 -3.340 + 3824TIP3 OH217780 3.396 2.765 -3.756 + 3824TIP3 H117781 3.334 2.826 -3.714 + 3824TIP3 H217782 3.461 2.826 -3.793 + 3825TIP3 OH217783 3.345 3.059 -2.628 + 3825TIP3 H117784 3.404 3.031 -2.555 + 3825TIP3 H217785 3.307 2.974 -2.657 + 3826TIP3 OH217786 3.814 2.966 -2.451 + 3826TIP3 H117787 3.882 2.899 -2.429 + 3826TIP3 H217788 3.790 2.938 -2.541 + 3827TIP3 OH217789 4.224 2.900 -4.338 + 3827TIP3 H117790 4.150 2.837 -4.329 + 3827TIP3 H217791 4.297 2.842 -4.363 + 3828TIP3 OH217792 3.339 2.420 -2.515 + 3828TIP3 H117793 3.351 2.331 -2.553 + 3828TIP3 H217794 3.264 2.453 -2.569 + 3829TIP3 OH217795 3.765 2.460 -4.315 + 3829TIP3 H117796 3.792 2.414 -4.234 + 3829TIP3 H217797 3.848 2.467 -4.366 + 3830TIP3 OH217798 4.007 2.443 -2.584 + 3830TIP3 H117799 3.979 2.476 -2.671 + 3830TIP3 H217800 4.015 2.346 -2.599 + 3831TIP3 OH217801 4.272 2.576 -4.350 + 3831TIP3 H117802 4.323 2.613 -4.275 + 3831TIP3 H217803 4.333 2.509 -4.383 + 3832TIP3 OH217804 3.426 2.133 -2.599 + 3832TIP3 H117805 3.501 2.072 -2.600 + 3832TIP3 H217806 3.423 2.157 -2.505 + 3833TIP3 OH217807 3.866 2.273 -4.093 + 3833TIP3 H117808 3.806 2.228 -4.031 + 3833TIP3 H217809 3.901 2.197 -4.144 + 3834TIP3 OH217810 3.795 2.052 -2.854 + 3834TIP3 H117811 3.739 2.130 -2.837 + 3834TIP3 H217812 3.853 2.085 -2.925 + 3835TIP3 OH217813 4.000 2.063 -4.269 + 3835TIP3 H117814 3.979 2.076 -4.363 + 3835TIP3 H217815 4.090 2.097 -4.260 + 3836TIP3 OH217816 4.283 2.298 -2.484 + 3836TIP3 H117817 4.353 2.267 -2.543 + 3836TIP3 H217818 4.267 2.217 -2.433 + 3837TIP3 OH217819 3.856 1.780 -2.740 + 3837TIP3 H117820 3.862 1.714 -2.812 + 3837TIP3 H217821 3.838 1.861 -2.791 + 3838TIP3 OH217822 3.886 1.623 -2.998 + 3838TIP3 H117823 3.937 1.681 -3.059 + 3838TIP3 H217824 3.795 1.628 -3.033 + 3839TIP3 OH217825 4.066 2.163 -2.966 + 3839TIP3 H117826 4.136 2.163 -3.033 + 3839TIP3 H217827 4.029 2.252 -2.978 + 3840TIP3 OH217828 3.673 1.961 -2.561 + 3840TIP3 H117829 3.620 1.879 -2.564 + 3840TIP3 H217830 3.754 1.933 -2.607 + 3841TIP3 OH217831 3.972 1.362 -2.962 + 3841TIP3 H117832 3.948 1.455 -2.979 + 3841TIP3 H217833 3.905 1.315 -3.016 + 3842TIP3 OH217834 4.103 1.807 -2.586 + 3842TIP3 H117835 4.062 1.782 -2.501 + 3842TIP3 H217836 4.030 1.785 -2.646 + 3843TIP3 OH217837 3.538 1.709 -2.579 + 3843TIP3 H117838 3.532 1.638 -2.645 + 3843TIP3 H217839 3.518 1.661 -2.497 + 3844TIP3 OH217840 3.945 1.309 -2.679 + 3844TIP3 H117841 4.003 1.232 -2.673 + 3844TIP3 H217842 3.942 1.324 -2.775 + 3845TIP3 OH217843 4.036 1.489 -2.486 + 3845TIP3 H117844 4.006 1.433 -2.560 + 3845TIP3 H217845 3.972 1.562 -2.487 + 3846TIP3 OH217846 3.960 3.193 -4.175 + 3846TIP3 H117847 4.053 3.212 -4.159 + 3846TIP3 H217848 3.935 3.261 -4.240 + 3847TIP3 OH217849 3.331 2.605 -4.200 + 3847TIP3 H117850 3.422 2.641 -4.194 + 3847TIP3 H217851 3.336 2.548 -4.278 + 3848TIP3 OH217852 3.251 3.136 -3.753 + 3848TIP3 H117853 3.158 3.112 -3.771 + 3848TIP3 H217854 3.263 3.105 -3.661 + 3849TIP3 OH217855 3.275 2.958 -3.517 + 3849TIP3 H117856 3.251 2.874 -3.475 + 3849TIP3 H217857 3.305 3.008 -3.439 + 3850TIP3 OH217858 3.280 2.291 -3.280 + 3850TIP3 H117859 3.305 2.299 -3.373 + 3850TIP3 H217860 3.368 2.271 -3.240 + 3851TIP3 OH217861 3.273 1.828 -2.638 + 3851TIP3 H117862 3.366 1.801 -2.637 + 3851TIP3 H217863 3.228 1.741 -2.633 + 3852TIP3 OH217864 3.349 1.661 -3.360 + 3852TIP3 H117865 3.395 1.576 -3.351 + 3852TIP3 H217866 3.417 1.722 -3.325 + 3853TIP3 OH217867 3.204 1.929 -3.254 + 3853TIP3 H117868 3.261 1.925 -3.333 + 3853TIP3 H217869 3.240 2.006 -3.209 + 3854TIP3 OH217870 3.252 1.564 -3.852 + 3854TIP3 H117871 3.157 1.565 -3.871 + 3854TIP3 H217872 3.289 1.623 -3.920 + 3855TIP3 OH217873 3.257 1.453 -3.033 + 3855TIP3 H117874 3.186 1.423 -2.975 + 3855TIP3 H217875 3.207 1.503 -3.100 + 3856TIP3 OH217876 3.456 2.757 -2.567 + 3856TIP3 H117877 3.383 2.759 -2.631 + 3856TIP3 H217878 3.409 2.757 -2.482 + 3857TIP3 OH217879 3.741 2.859 -2.999 + 3857TIP3 H117880 3.710 2.944 -3.033 + 3857TIP3 H217881 3.837 2.869 -3.016 + 3858TIP3 OH217882 4.219 3.023 -2.710 + 3858TIP3 H117883 4.205 2.985 -2.621 + 3858TIP3 H217884 4.314 3.043 -2.704 + 3859TIP3 OH217885 3.480 3.154 -2.961 + 3859TIP3 H117886 3.422 3.213 -3.013 + 3859TIP3 H217887 3.438 3.160 -2.875 + 3860TIP3 OH217888 3.738 3.139 -3.103 + 3860TIP3 H117889 3.649 3.151 -3.065 + 3860TIP3 H217890 3.731 3.190 -3.186 + 3861TIP3 OH217891 4.196 3.108 -3.156 + 3861TIP3 H117892 4.172 3.160 -3.234 + 3861TIP3 H217893 4.253 3.168 -3.107 + 3862TIP3 OH217894 3.437 3.070 -3.272 + 3862TIP3 H117895 3.443 3.007 -3.198 + 3862TIP3 H217896 3.509 3.040 -3.330 + 3863TIP3 OH217897 3.631 2.913 -3.423 + 3863TIP3 H117898 3.616 2.819 -3.401 + 3863TIP3 H217899 3.724 2.926 -3.397 + 3864TIP3 OH217900 3.914 2.960 -3.340 + 3864TIP3 H117901 3.933 2.868 -3.364 + 3864TIP3 H217902 3.920 2.955 -3.243 + 3865TIP3 OH217903 4.270 1.506 -3.404 + 3865TIP3 H117904 4.182 1.465 -3.394 + 3865TIP3 H217905 4.294 1.476 -3.492 + 3866TIP3 OH217906 3.483 1.416 -3.654 + 3866TIP3 H117907 3.395 1.404 -3.697 + 3866TIP3 H217908 3.523 1.329 -3.668 + 3867TIP3 OH217909 3.360 1.372 -4.082 + 3867TIP3 H117910 3.418 1.437 -4.127 + 3867TIP3 H217911 3.325 1.424 -4.008 + 3868TIP3 OH217912 3.933 1.397 -3.665 + 3868TIP3 H117913 4.025 1.429 -3.672 + 3868TIP3 H217914 3.924 1.390 -3.569 + 3869TIP3 OH217915 3.374 2.966 -3.983 + 3869TIP3 H117916 3.293 2.967 -4.035 + 3869TIP3 H217917 3.362 3.043 -3.926 + 3870TIP3 OH217918 3.527 1.543 -4.231 + 3870TIP3 H117919 3.585 1.485 -4.283 + 3870TIP3 H217920 3.592 1.595 -4.181 + 3871TIP3 OH217921 4.062 1.561 -3.965 + 3871TIP3 H117922 4.067 1.506 -3.886 + 3871TIP3 H217923 4.059 1.650 -3.926 + 3872TIP3 OH217924 4.261 3.068 -4.123 + 3872TIP3 H117925 4.317 3.146 -4.149 + 3872TIP3 H217926 4.244 3.031 -4.213 + 3873TIP3 OH217927 3.460 1.439 -2.699 + 3873TIP3 H117928 3.420 1.357 -2.665 + 3873TIP3 H217929 3.553 1.426 -2.673 + 3874TIP3 OH217930 3.698 1.377 -2.527 + 3874TIP3 H117931 3.781 1.342 -2.566 + 3874TIP3 H217932 3.663 1.298 -2.484 + 3875TIP3 OH217933 3.567 3.068 -4.231 + 3875TIP3 H117934 3.525 3.090 -4.146 + 3875TIP3 H217935 3.634 3.004 -4.206 + 3876TIP3 OH217936 -3.158 4.203 -3.646 + 3876TIP3 H117937 -3.188 4.295 -3.645 + 3876TIP3 H217938 -3.231 4.160 -3.693 + 3877TIP3 OH217939 -3.281 4.133 -3.317 + 3877TIP3 H117940 -3.275 4.080 -3.236 + 3877TIP3 H217941 -3.303 4.067 -3.384 + 3878TIP3 OH217942 -4.023 4.077 -3.161 + 3878TIP3 H117943 -4.035 4.008 -3.094 + 3878TIP3 H217944 -3.965 4.138 -3.114 + 3879TIP3 OH217945 -4.200 3.931 -3.847 + 3879TIP3 H117946 -4.244 4.010 -3.813 + 3879TIP3 H217947 -4.268 3.888 -3.901 + 3880TIP3 OH217948 -4.199 4.123 -3.595 + 3880TIP3 H117949 -4.192 4.052 -3.529 + 3880TIP3 H217950 -4.106 4.139 -3.613 + 3881TIP3 OH217951 -2.560 3.523 -3.199 + 3881TIP3 H117952 -2.535 3.584 -3.128 + 3881TIP3 H217953 -2.498 3.551 -3.270 + 3882TIP3 OH217954 -3.096 3.804 -3.212 + 3882TIP3 H117955 -3.082 3.708 -3.207 + 3882TIP3 H217956 -3.105 3.817 -3.307 + 3883TIP3 OH217957 -3.800 3.605 -3.505 + 3883TIP3 H117958 -3.786 3.690 -3.551 + 3883TIP3 H217959 -3.833 3.551 -3.580 + 3884TIP3 OH217960 -3.016 3.621 -3.674 + 3884TIP3 H117961 -2.958 3.578 -3.608 + 3884TIP3 H217962 -2.949 3.665 -3.729 + 3885TIP3 OH217963 -4.141 3.877 -3.452 + 3885TIP3 H117964 -4.077 3.839 -3.389 + 3885TIP3 H217965 -4.120 3.825 -3.532 + 3886TIP3 OH217966 -3.589 4.017 -3.506 + 3886TIP3 H117967 -3.522 3.959 -3.467 + 3886TIP3 H217968 -3.644 3.953 -3.554 + 3887TIP3 OH217969 -2.488 3.659 -2.951 + 3887TIP3 H117970 -2.546 3.732 -2.980 + 3887TIP3 H217971 -2.507 3.658 -2.856 + 3888TIP3 OH217972 -3.918 3.487 -3.088 + 3888TIP3 H117973 -3.963 3.531 -3.161 + 3888TIP3 H217974 -3.981 3.504 -3.014 + 3889TIP3 OH217975 -3.648 4.268 -3.109 + 3889TIP3 H117976 -3.728 4.323 -3.108 + 3889TIP3 H217977 -3.581 4.337 -3.119 + 3890TIP3 OH217978 -2.832 3.547 -3.470 + 3890TIP3 H117979 -2.871 3.488 -3.404 + 3890TIP3 H217980 -2.780 3.607 -3.414 + 3891TIP3 OH217981 -3.958 3.692 -3.297 + 3891TIP3 H117982 -3.894 3.749 -3.250 + 3891TIP3 H217983 -3.901 3.655 -3.367 + 3892TIP3 OH217984 -2.818 3.460 -3.085 + 3892TIP3 H117985 -2.895 3.501 -3.130 + 3892TIP3 H217986 -2.745 3.481 -3.147 + 3893TIP3 OH217987 -3.505 3.233 -3.380 + 3893TIP3 H117988 -3.528 3.138 -3.385 + 3893TIP3 H217989 -3.588 3.271 -3.343 + 3894TIP3 OH217990 -3.303 4.141 -3.909 + 3894TIP3 H117991 -3.368 4.181 -3.968 + 3894TIP3 H217992 -3.226 4.135 -3.968 + 3895TIP3 OH217993 -3.272 3.949 -4.201 + 3895TIP3 H117994 -3.200 3.981 -4.144 + 3895TIP3 H217995 -3.222 3.889 -4.260 + 3896TIP3 OH217996 -2.556 4.055 -3.081 + 3896TIP3 H117997 -2.620 4.128 -3.067 + 3896TIP3 H217998 -2.504 4.094 -3.155 + 3897TIP3 OH217999 -2.937 4.140 -3.807 + 3897TIP3 H118000 -3.002 4.161 -3.738 + 3897TIP3 H218001 -2.870 4.089 -3.757 + 3898TIP3 OH218002 -2.963 3.980 -2.912 + 3898TIP3 H118003 -2.959 4.057 -2.852 + 3898TIP3 H218004 -3.018 4.018 -2.983 + 3899TIP3 OH218005 -3.774 4.216 -3.614 + 3899TIP3 H118006 -3.802 4.182 -3.701 + 3899TIP3 H218007 -3.704 4.153 -3.589 + 3900TIP3 OH218008 -3.732 4.076 -3.275 + 3900TIP3 H118009 -3.670 4.076 -3.351 + 3900TIP3 H218010 -3.696 4.145 -3.217 + 3901TIP3 OH218011 -3.039 4.078 -4.056 + 3901TIP3 H118012 -2.988 4.102 -3.975 + 3901TIP3 H218013 -2.978 4.109 -4.126 + 3902TIP3 OH218014 -3.957 4.144 -2.874 + 3902TIP3 H118015 -3.949 4.202 -2.795 + 3902TIP3 H218016 -4.047 4.169 -2.904 + 3903TIP3 OH218017 -2.693 3.237 -4.075 + 3903TIP3 H118018 -2.789 3.248 -4.057 + 3903TIP3 H218019 -2.669 3.327 -4.102 + 3904TIP3 OH218020 -3.896 4.084 -3.861 + 3904TIP3 H118021 -3.916 4.163 -3.916 + 3904TIP3 H218022 -3.966 4.023 -3.888 + 3905TIP3 OH218023 -4.201 4.274 -2.997 + 3905TIP3 H118024 -4.256 4.317 -3.064 + 3905TIP3 H218025 -4.265 4.243 -2.931 + 3906TIP3 OH218026 -2.765 3.837 -2.678 + 3906TIP3 H118027 -2.814 3.875 -2.752 + 3906TIP3 H218028 -2.759 3.743 -2.705 + 3907TIP3 OH218029 -3.749 3.347 -3.289 + 3907TIP3 H118030 -3.831 3.340 -3.340 + 3907TIP3 H218031 -3.771 3.422 -3.231 + 3908TIP3 OH218032 -3.311 3.306 -2.924 + 3908TIP3 H118033 -3.258 3.254 -2.861 + 3908TIP3 H218034 -3.401 3.272 -2.911 + 3909TIP3 OH218035 -2.995 3.685 -2.873 + 3909TIP3 H118036 -3.055 3.671 -2.798 + 3909TIP3 H218037 -3.001 3.781 -2.889 + 3910TIP3 OH218038 -2.841 4.146 -4.251 + 3910TIP3 H118039 -2.858 4.154 -4.346 + 3910TIP3 H218040 -2.794 4.229 -4.233 + 3911TIP3 OH218041 -3.327 3.544 -4.215 + 3911TIP3 H118042 -3.385 3.550 -4.139 + 3911TIP3 H218043 -3.373 3.478 -4.268 + 3912TIP3 OH218044 -3.761 3.827 -3.147 + 3912TIP3 H118045 -3.821 3.839 -3.072 + 3912TIP3 H218046 -3.755 3.918 -3.185 + 3913TIP3 OH218047 -3.770 3.832 -3.661 + 3913TIP3 H118048 -3.865 3.830 -3.680 + 3913TIP3 H218049 -3.734 3.817 -3.751 + 3914TIP3 OH218050 -3.198 3.896 -3.784 + 3914TIP3 H118051 -3.245 3.972 -3.823 + 3914TIP3 H218052 -3.135 3.872 -3.855 + 3915TIP3 OH218053 -3.288 3.921 -2.639 + 3915TIP3 H118054 -3.337 3.843 -2.607 + 3915TIP3 H218055 -3.198 3.905 -2.602 + 3916TIP3 OH218056 -3.123 3.829 -3.507 + 3916TIP3 H118057 -3.147 3.884 -3.584 + 3916TIP3 H218058 -3.099 3.747 -3.554 + 3917TIP3 OH218059 -4.028 3.843 -2.964 + 3917TIP3 H118060 -3.996 3.884 -2.883 + 3917TIP3 H218061 -4.050 3.753 -2.935 + 3918TIP3 OH218062 -3.649 3.586 -4.302 + 3918TIP3 H118063 -3.697 3.552 -4.225 + 3918TIP3 H218064 -3.721 3.635 -4.348 + 3919TIP3 OH218065 -4.335 3.599 -3.606 + 3919TIP3 H118066 -4.308 3.577 -3.515 + 3919TIP3 H218067 -4.279 3.541 -3.660 + 3920TIP3 OH218068 -4.209 3.683 -4.020 + 3920TIP3 H118069 -4.151 3.661 -4.094 + 3920TIP3 H218070 -4.297 3.671 -4.057 + 3921TIP3 OH218071 -3.226 3.997 -3.062 + 3921TIP3 H118072 -3.171 3.930 -3.110 + 3921TIP3 H218073 -3.251 3.946 -2.983 + 3922TIP3 OH218074 -3.490 3.594 -3.557 + 3922TIP3 H118075 -3.584 3.590 -3.534 + 3922TIP3 H218076 -3.448 3.575 -3.471 + 3923TIP3 OH218077 -4.047 3.715 -3.691 + 3923TIP3 H118078 -4.111 3.739 -3.760 + 3923TIP3 H218079 -4.004 3.636 -3.730 + 3924TIP3 OH218080 -3.673 3.755 -3.923 + 3924TIP3 H118081 -3.576 3.761 -3.918 + 3924TIP3 H218082 -3.697 3.813 -3.997 + 3925TIP3 OH218083 -3.052 3.507 -3.255 + 3925TIP3 H118084 -3.116 3.508 -3.181 + 3925TIP3 H218085 -3.110 3.474 -3.326 + 3926TIP3 OH218086 -3.815 3.870 -4.160 + 3926TIP3 H118087 -3.870 3.815 -4.219 + 3926TIP3 H218088 -3.739 3.887 -4.217 + 3927TIP3 OH218089 -3.956 4.306 -2.659 + 3927TIP3 H118090 -3.889 4.354 -2.608 + 3927TIP3 H218091 -4.035 4.321 -2.602 + 3928TIP3 OH218092 -3.391 3.849 -3.376 + 3928TIP3 H118093 -3.314 3.808 -3.420 + 3928TIP3 H218094 -3.403 3.789 -3.299 + 3929TIP3 OH218095 -3.870 3.485 -3.750 + 3929TIP3 H118096 -3.915 3.400 -3.751 + 3929TIP3 H218097 -3.791 3.465 -3.802 + 3930TIP3 OH218098 -3.492 3.693 -3.151 + 3930TIP3 H118099 -3.569 3.753 -3.149 + 3930TIP3 H218100 -3.442 3.720 -3.072 + 3931TIP3 OH218101 -3.513 4.362 -3.941 + 3931TIP3 H118102 -3.560 4.295 -3.994 + 3931TIP3 H218103 -3.473 4.312 -3.870 + 3932TIP3 OH218104 -2.732 4.266 -3.093 + 3932TIP3 H118105 -2.705 4.311 -3.175 + 3932TIP3 H218106 -2.827 4.256 -3.113 + 3933TIP3 OH218107 -3.062 3.610 -4.182 + 3933TIP3 H118108 -3.160 3.608 -4.186 + 3933TIP3 H218109 -3.042 3.687 -4.125 + 3934TIP3 OH218110 -3.001 3.796 -3.984 + 3934TIP3 H118111 -2.914 3.776 -3.945 + 3934TIP3 H218112 -2.984 3.880 -4.030 + 3935TIP3 OH218113 -3.972 4.219 -3.421 + 3935TIP3 H118114 -3.889 4.232 -3.470 + 3935TIP3 H218115 -3.944 4.162 -3.347 + 3936TIP3 OH218116 -4.290 4.105 -2.805 + 3936TIP3 H118117 -4.234 4.050 -2.747 + 3936TIP3 H218118 -4.295 4.051 -2.887 + 3937TIP3 OH218119 -3.542 4.049 -2.651 + 3937TIP3 H118120 -3.575 4.027 -2.740 + 3937TIP3 H218121 -3.447 4.027 -2.661 + 3938TIP3 OH218122 -2.529 3.806 -3.998 + 3938TIP3 H118123 -2.591 3.786 -4.071 + 3938TIP3 H218124 -2.517 3.900 -4.017 + 3939TIP3 OH218125 -2.989 4.182 -3.227 + 3939TIP3 H118126 -3.080 4.181 -3.259 + 3939TIP3 H218127 -2.941 4.134 -3.296 + 3940TIP3 OH218128 -4.153 4.084 -4.160 + 3940TIP3 H118129 -4.080 4.145 -4.145 + 3940TIP3 H218130 -4.223 4.145 -4.186 + 3941TIP3 OH218131 -4.100 3.572 -2.887 + 3941TIP3 H118132 -4.186 3.612 -2.910 + 3941TIP3 H218133 -4.123 3.487 -2.846 + 3942TIP3 OH218134 -3.961 -4.395 -4.009 + 3942TIP3 H118135 -4.053 -4.361 -4.014 + 3942TIP3 H218136 -3.912 -4.320 -4.046 + 3943TIP3 OH218137 -3.211 3.549 -3.035 + 3943TIP3 H118138 -3.148 3.576 -2.966 + 3943TIP3 H218139 -3.259 3.475 -2.993 + 3944TIP3 OH218140 -3.150 3.503 -3.920 + 3944TIP3 H118141 -3.119 3.551 -3.999 + 3944TIP3 H218142 -3.097 3.544 -3.850 + 3945TIP3 OH218143 -3.406 3.696 -3.814 + 3945TIP3 H118144 -3.325 3.749 -3.799 + 3945TIP3 H218145 -3.434 3.677 -3.723 + 3946TIP3 OH218146 -3.367 3.791 -2.897 + 3946TIP3 H118147 -3.360 3.840 -2.813 + 3946TIP3 H218148 -3.316 3.711 -2.876 + 3947TIP3 OH218149 -3.342 3.396 -3.724 + 3947TIP3 H118150 -3.362 3.464 -3.657 + 3947TIP3 H218151 -3.271 3.439 -3.775 + 3948TIP3 OH218152 -3.772 3.496 -4.062 + 3948TIP3 H118153 -3.768 3.580 -4.014 + 3948TIP3 H218154 -3.688 3.453 -4.037 + 3949TIP3 OH218155 -2.741 3.584 -2.809 + 3949TIP3 H118156 -2.837 3.597 -2.826 + 3949TIP3 H218157 -2.714 3.563 -2.900 + 3950TIP3 OH218158 -2.888 3.967 -3.415 + 3950TIP3 H118159 -2.972 3.921 -3.434 + 3950TIP3 H218160 -2.840 3.900 -3.362 + 3951TIP3 OH218161 -4.097 3.823 -4.292 + 3951TIP3 H118162 -4.098 3.896 -4.228 + 3951TIP3 H218163 -4.185 3.784 -4.282 + 3952TIP3 OH218164 -4.028 3.296 -3.373 + 3952TIP3 H118165 -4.057 3.293 -3.466 + 3952TIP3 H218166 -4.069 3.215 -3.336 + 3953TIP3 OH218167 -4.199 4.346 -2.549 + 3953TIP3 H118168 -4.194 4.249 -2.546 + 3953TIP3 H218169 -4.294 4.361 -2.533 + 3954TIP3 OH218170 -3.588 4.329 -2.612 + 3954TIP3 H118171 -3.584 4.346 -2.708 + 3954TIP3 H218172 -3.551 4.238 -2.608 + 3955TIP3 OH218173 -2.985 -4.376 -2.838 + 3955TIP3 H118174 -2.905 -4.333 -2.872 + 3955TIP3 H218175 -3.052 -4.309 -2.856 + 3956TIP3 OH218176 -4.133 4.019 -2.585 + 3956TIP3 H118177 -4.052 3.967 -2.597 + 3956TIP3 H218178 -4.128 4.039 -2.491 + 3957TIP3 OH218179 -3.656 4.156 -4.082 + 3957TIP3 H118180 -3.730 4.122 -4.030 + 3957TIP3 H218181 -3.641 4.084 -4.146 + 3958TIP3 OH218182 -3.748 3.933 -2.854 + 3958TIP3 H118183 -3.805 4.010 -2.836 + 3958TIP3 H218184 -3.684 3.970 -2.917 + 3959TIP3 OH218185 -3.555 3.967 -4.278 + 3959TIP3 H118186 -3.549 3.942 -4.371 + 3959TIP3 H218187 -3.460 3.969 -4.254 + 3960TIP3 OH218188 -3.220 4.215 -2.500 + 3960TIP3 H118189 -3.131 4.197 -2.534 + 3960TIP3 H218190 -3.251 4.129 -2.473 + 3961TIP3 OH218191 -3.692 3.662 -2.741 + 3961TIP3 H118192 -3.683 3.597 -2.813 + 3961TIP3 H218193 -3.711 3.744 -2.790 + 3962TIP3 OH218194 -3.656 3.511 -2.996 + 3962TIP3 H118195 -3.604 3.562 -3.061 + 3962TIP3 H218196 -3.747 3.514 -3.033 + 3963TIP3 OH218197 -3.507 4.066 -2.966 + 3963TIP3 H118198 -3.423 4.054 -3.013 + 3963TIP3 H218199 -3.541 4.148 -3.007 + 3964TIP3 OH218200 -3.043 3.849 -2.478 + 3964TIP3 H118201 -3.021 3.755 -2.467 + 3964TIP3 H218202 -2.954 3.888 -2.484 + 3965TIP3 OH218203 -2.948 4.136 -2.644 + 3965TIP3 H118204 -2.971 4.208 -2.707 + 3965TIP3 H218205 -2.856 4.118 -2.671 + 3966TIP3 OH218206 -3.881 3.854 -2.565 + 3966TIP3 H118207 -3.931 3.771 -2.564 + 3966TIP3 H218208 -3.798 3.828 -2.607 + 3967TIP3 OH218209 -3.586 3.243 -2.961 + 3967TIP3 H118210 -3.602 3.338 -2.978 + 3967TIP3 H218211 -3.656 3.201 -3.015 + 3968TIP3 OH218212 -3.458 3.701 -2.583 + 3968TIP3 H118213 -3.492 3.681 -2.494 + 3968TIP3 H218214 -3.538 3.681 -2.636 + 3969TIP3 OH218215 -3.205 3.607 -2.696 + 3969TIP3 H118216 -3.293 3.611 -2.654 + 3969TIP3 H218217 -3.159 3.543 -2.638 + 3970TIP3 OH218218 -3.021 3.454 -2.524 + 3970TIP3 H118219 -3.036 3.359 -2.507 + 3970TIP3 H218220 -3.038 3.494 -2.437 + 3971TIP3 OH218221 -4.017 3.598 -2.580 + 3971TIP3 H118222 -4.016 3.524 -2.644 + 3971TIP3 H218223 -4.032 3.551 -2.496 + 3972TIP3 OH218224 -3.601 3.192 -2.680 + 3972TIP3 H118225 -3.542 3.115 -2.675 + 3972TIP3 H218226 -3.604 3.207 -2.777 + 3973TIP3 OH218227 -3.507 3.378 -2.494 + 3973TIP3 H118228 -3.536 3.319 -2.567 + 3973TIP3 H218229 -3.575 3.446 -2.493 + 3974TIP3 OH218230 -2.566 4.365 -3.891 + 3974TIP3 H118231 -2.472 4.364 -3.911 + 3974TIP3 H218232 -2.582 4.278 -3.851 + 3975TIP3 OH218233 -2.532 4.131 -3.733 + 3975TIP3 H118234 -2.608 4.087 -3.691 + 3975TIP3 H218235 -2.473 4.150 -3.657 + 3976TIP3 OH218236 -2.514 4.106 -4.106 + 3976TIP3 H118237 -2.576 4.139 -4.173 + 3976TIP3 H218238 -2.527 4.172 -4.037 + 3977TIP3 OH218239 -2.690 3.848 -4.212 + 3977TIP3 H118240 -2.663 3.920 -4.271 + 3977TIP3 H218241 -2.658 3.770 -4.259 + 3978TIP3 OH218242 -2.758 3.966 -3.658 + 3978TIP3 H118243 -2.760 3.870 -3.672 + 3978TIP3 H218244 -2.793 3.973 -3.566 + 3979TIP3 OH218245 -4.264 4.191 -3.274 + 3979TIP3 H118246 -4.226 4.188 -3.363 + 3979TIP3 H218247 -4.188 4.166 -3.219 + 3980TIP3 OH218248 -2.673 4.161 -2.734 + 3980TIP3 H118249 -2.600 4.100 -2.710 + 3980TIP3 H218250 -2.628 4.244 -2.761 + 3981TIP3 OH218251 -2.530 3.965 -2.619 + 3981TIP3 H118252 -2.610 3.912 -2.637 + 3981TIP3 H218253 -2.461 3.897 -2.616 + 3982TIP3 OH218254 -2.768 3.547 -4.323 + 3982TIP3 H118255 -2.708 3.502 -4.261 + 3982TIP3 H218256 -2.849 3.493 -4.320 + 3983TIP3 OH218257 -2.766 3.710 -3.836 + 3983TIP3 H118258 -2.740 3.615 -3.828 + 3983TIP3 H218259 -2.685 3.747 -3.873 + 3984TIP3 OH218260 -2.737 3.768 -3.289 + 3984TIP3 H118261 -2.639 3.779 -3.291 + 3984TIP3 H218262 -2.751 3.771 -3.193 + 3985TIP3 OH218263 -2.720 3.838 -3.005 + 3985TIP3 H118264 -2.806 3.876 -2.982 + 3985TIP3 H218265 -2.668 3.917 -3.030 + 3986TIP3 OH218266 -4.288 3.706 -2.654 + 3986TIP3 H118267 -4.199 3.669 -2.645 + 3986TIP3 H218268 -4.346 3.634 -2.626 + 3987TIP3 OH218269 -2.465 3.251 -2.478 + 3987TIP3 H118270 -2.422 3.184 -2.534 + 3987TIP3 H218271 -2.462 3.330 -2.536 + 3988TIP3 OH218272 -2.716 3.434 -3.831 + 3988TIP3 H118273 -2.701 3.397 -3.742 + 3988TIP3 H218274 -2.790 3.380 -3.862 + 3989TIP3 OH218275 -4.197 3.555 -3.324 + 3989TIP3 H118276 -4.160 3.466 -3.332 + 3989TIP3 H218277 -4.117 3.609 -3.314 + 3990TIP3 OH218278 -4.357 3.826 -3.264 + 3990TIP3 H118279 -4.312 3.765 -3.324 + 3990TIP3 H218280 -4.306 3.907 -3.279 + 3991TIP3 OH218281 -2.526 3.457 -2.653 + 3991TIP3 H118282 -2.614 3.500 -2.649 + 3991TIP3 H218283 -2.537 3.403 -2.733 + 3992TIP3 OH218284 -2.513 3.472 -4.176 + 3992TIP3 H118285 -2.485 3.401 -4.233 + 3992TIP3 H218286 -2.431 3.523 -4.167 + 3993TIP3 OH218287 -4.313 3.437 -3.873 + 3993TIP3 H118288 -4.386 3.436 -3.937 + 3993TIP3 H218289 -4.241 3.461 -3.934 + 3994TIP3 OH218290 -4.290 3.330 -3.056 + 3994TIP3 H118291 -4.358 3.319 -2.986 + 3994TIP3 H218292 -4.337 3.372 -3.129 + 3995TIP3 OH218293 -2.640 3.280 -2.854 + 3995TIP3 H118294 -2.720 3.301 -2.907 + 3995TIP3 H218295 -2.618 3.191 -2.888 + 3996TIP3 OH218296 -3.297 3.430 -3.409 + 3996TIP3 H118297 -3.366 3.362 -3.395 + 3996TIP3 H218298 -3.236 3.384 -3.469 + 3997TIP3 OH218299 -2.802 3.232 -3.363 + 3997TIP3 H118300 -2.726 3.276 -3.403 + 3997TIP3 H218301 -2.876 3.263 -3.418 + 3998TIP3 OH218302 -2.595 3.342 -3.578 + 3998TIP3 H118303 -2.522 3.300 -3.626 + 3998TIP3 H218304 -2.562 3.434 -3.567 + 3999TIP3 OH218305 -4.106 3.286 -3.649 + 3999TIP3 H118306 -4.176 3.271 -3.713 + 3999TIP3 H218307 -4.046 3.211 -3.666 + 4000TIP3 OH218308 -3.614 3.282 -3.665 + 4000TIP3 H118309 -3.523 3.314 -3.679 + 4000TIP3 H218310 -3.616 3.275 -3.569 + 4001TIP3 OH218311 -3.054 3.288 -3.524 + 4001TIP3 H118312 -3.030 3.274 -3.617 + 4001TIP3 H218313 -3.093 3.202 -3.500 + 4002TIP3 OH218314 -2.950 3.286 -3.919 + 4002TIP3 H118315 -3.028 3.334 -3.952 + 4002TIP3 H218316 -2.983 3.195 -3.918 + 4003TIP3 OH218317 -3.976 3.463 -4.267 + 4003TIP3 H118318 -3.991 3.368 -4.275 + 4003TIP3 H218319 -3.946 3.471 -4.176 + 4004TIP3 OH218320 -3.504 3.447 -3.959 + 4004TIP3 H118321 -3.464 3.394 -3.889 + 4004TIP3 H218322 -3.478 3.536 -3.929 + 4005TIP3 OH218323 -4.079 3.327 -2.703 + 4005TIP3 H118324 -4.124 3.251 -2.662 + 4005TIP3 H218325 -3.988 3.312 -2.673 + 4006TIP3 OH218326 -3.844 3.264 -2.527 + 4006TIP3 H118327 -3.762 3.229 -2.567 + 4006TIP3 H218328 -3.878 3.185 -2.482 + 4007TIP3 OH218329 -3.031 3.174 -2.510 + 4007TIP3 H118330 -3.026 3.133 -2.421 + 4007TIP3 H218331 -2.937 3.171 -2.537 + 4008TIP3 OH218332 -1.272 4.204 -3.647 + 4008TIP3 H118333 -1.304 4.295 -3.646 + 4008TIP3 H218334 -1.345 4.160 -3.692 + 4009TIP3 OH218335 -1.393 4.132 -3.317 + 4009TIP3 H118336 -1.390 4.080 -3.236 + 4009TIP3 H218337 -1.418 4.067 -3.383 + 4010TIP3 OH218338 -2.149 4.083 -3.156 + 4010TIP3 H118339 -2.151 4.007 -3.095 + 4010TIP3 H218340 -2.074 4.132 -3.120 + 4011TIP3 OH218341 -2.378 3.885 -3.762 + 4011TIP3 H118342 -2.422 3.972 -3.755 + 4011TIP3 H218343 -2.445 3.833 -3.807 + 4012TIP3 OH218344 -2.285 4.135 -3.578 + 4012TIP3 H118345 -2.285 4.055 -3.522 + 4012TIP3 H218346 -2.204 4.119 -3.628 + 4013TIP3 OH218347 -0.672 3.521 -3.198 + 4013TIP3 H118348 -0.651 3.585 -3.129 + 4013TIP3 H218349 -0.613 3.552 -3.270 + 4014TIP3 OH218350 -1.208 3.804 -3.212 + 4014TIP3 H118351 -1.198 3.708 -3.206 + 4014TIP3 H218352 -1.221 3.817 -3.307 + 4015TIP3 OH218353 -1.916 3.606 -3.504 + 4015TIP3 H118354 -1.899 3.690 -3.551 + 4015TIP3 H218355 -1.947 3.551 -3.578 + 4016TIP3 OH218356 -1.130 3.621 -3.676 + 4016TIP3 H118357 -1.074 3.576 -3.608 + 4016TIP3 H218358 -1.062 3.665 -3.729 + 4017TIP3 OH218359 -2.246 3.877 -3.453 + 4017TIP3 H118360 -2.182 3.831 -3.397 + 4017TIP3 H218361 -2.236 3.829 -3.537 + 4018TIP3 OH218362 -1.704 4.018 -3.506 + 4018TIP3 H118363 -1.636 3.960 -3.466 + 4018TIP3 H218364 -1.758 3.954 -3.555 + 4019TIP3 OH218365 -0.600 3.661 -2.950 + 4019TIP3 H118366 -0.658 3.732 -2.981 + 4019TIP3 H218367 -0.627 3.656 -2.857 + 4020TIP3 OH218368 -2.034 3.484 -3.088 + 4020TIP3 H118369 -2.075 3.533 -3.161 + 4020TIP3 H218370 -2.099 3.500 -3.017 + 4021TIP3 OH218371 -1.763 4.267 -3.111 + 4021TIP3 H118372 -1.844 4.320 -3.106 + 4021TIP3 H218373 -1.697 4.338 -3.117 + 4022TIP3 OH218374 -0.943 3.545 -3.470 + 4022TIP3 H118375 -0.988 3.488 -3.407 + 4022TIP3 H218376 -0.896 3.607 -3.412 + 4023TIP3 OH218377 -2.074 3.690 -3.295 + 4023TIP3 H118378 -2.008 3.745 -3.248 + 4023TIP3 H218379 -2.017 3.652 -3.366 + 4024TIP3 OH218380 -0.933 3.463 -3.085 + 4024TIP3 H118381 -1.010 3.501 -3.129 + 4024TIP3 H218382 -0.861 3.480 -3.149 + 4025TIP3 OH218383 -1.611 3.233 -3.368 + 4025TIP3 H118384 -1.637 3.143 -3.393 + 4025TIP3 H218385 -1.698 3.272 -3.345 + 4026TIP3 OH218386 -1.417 4.142 -3.909 + 4026TIP3 H118387 -1.483 4.179 -3.969 + 4026TIP3 H218388 -1.341 4.134 -3.968 + 4027TIP3 OH218389 -1.380 3.948 -4.206 + 4027TIP3 H118390 -1.307 3.976 -4.149 + 4027TIP3 H218391 -1.335 3.886 -4.267 + 4028TIP3 OH218392 -0.669 4.055 -3.081 + 4028TIP3 H118393 -0.734 4.127 -3.068 + 4028TIP3 H218394 -0.618 4.095 -3.155 + 4029TIP3 OH218395 -1.051 4.140 -3.807 + 4029TIP3 H118396 -1.117 4.161 -3.738 + 4029TIP3 H218397 -0.985 4.089 -3.757 + 4030TIP3 OH218398 -1.076 3.981 -2.912 + 4030TIP3 H118399 -1.075 4.058 -2.853 + 4030TIP3 H218400 -1.135 4.016 -2.982 + 4031TIP3 OH218401 -1.898 4.207 -3.611 + 4031TIP3 H118402 -1.918 4.179 -3.702 + 4031TIP3 H218403 -1.820 4.153 -3.591 + 4032TIP3 OH218404 -1.847 4.070 -3.271 + 4032TIP3 H118405 -1.787 4.073 -3.348 + 4032TIP3 H218406 -1.812 4.143 -3.215 + 4033TIP3 OH218407 -1.151 4.075 -4.056 + 4033TIP3 H118408 -1.102 4.101 -3.975 + 4033TIP3 H218409 -1.091 4.109 -4.126 + 4034TIP3 OH218410 -2.059 4.149 -2.886 + 4034TIP3 H118411 -2.047 4.212 -2.810 + 4034TIP3 H218412 -2.155 4.138 -2.885 + 4035TIP3 OH218413 -0.807 3.237 -4.075 + 4035TIP3 H118414 -0.903 3.245 -4.059 + 4035TIP3 H218415 -0.785 3.327 -4.101 + 4036TIP3 OH218416 -2.010 4.088 -3.860 + 4036TIP3 H118417 -2.029 4.166 -3.916 + 4036TIP3 H218418 -2.073 4.023 -3.894 + 4037TIP3 OH218419 -2.417 4.309 -2.982 + 4037TIP3 H118420 -2.412 4.292 -3.078 + 4037TIP3 H218421 -2.381 4.226 -2.945 + 4038TIP3 OH218422 -0.877 3.838 -2.679 + 4038TIP3 H118423 -0.931 3.875 -2.750 + 4038TIP3 H218424 -0.874 3.744 -2.705 + 4039TIP3 OH218425 -1.863 3.347 -3.286 + 4039TIP3 H118426 -1.941 3.343 -3.343 + 4039TIP3 H218427 -1.888 3.421 -3.228 + 4040TIP3 OH218428 -1.425 3.308 -2.924 + 4040TIP3 H118429 -1.373 3.255 -2.861 + 4040TIP3 H218430 -1.516 3.273 -2.913 + 4041TIP3 OH218431 -1.106 3.686 -2.870 + 4041TIP3 H118432 -1.170 3.670 -2.798 + 4041TIP3 H218433 -1.118 3.780 -2.889 + 4042TIP3 OH218434 -0.948 4.145 -4.252 + 4042TIP3 H118435 -0.992 4.166 -4.337 + 4042TIP3 H218436 -0.902 4.230 -4.234 + 4043TIP3 OH218437 -1.440 3.543 -4.216 + 4043TIP3 H118438 -1.497 3.555 -4.139 + 4043TIP3 H218439 -1.484 3.469 -4.259 + 4044TIP3 OH218440 -1.876 3.824 -3.146 + 4044TIP3 H118441 -1.935 3.838 -3.070 + 4044TIP3 H218442 -1.868 3.915 -3.183 + 4045TIP3 OH218443 -1.882 3.836 -3.661 + 4045TIP3 H118444 -1.977 3.825 -3.677 + 4045TIP3 H218445 -1.847 3.816 -3.750 + 4046TIP3 OH218446 -1.311 3.898 -3.784 + 4046TIP3 H118447 -1.360 3.972 -3.822 + 4046TIP3 H218448 -1.251 3.872 -3.857 + 4047TIP3 OH218449 -1.402 3.920 -2.639 + 4047TIP3 H118450 -1.452 3.843 -2.607 + 4047TIP3 H218451 -1.313 3.904 -2.601 + 4048TIP3 OH218452 -1.235 3.830 -3.507 + 4048TIP3 H118453 -1.262 3.885 -3.584 + 4048TIP3 H218454 -1.214 3.747 -3.553 + 4049TIP3 OH218455 -2.140 3.842 -2.968 + 4049TIP3 H118456 -2.113 3.877 -2.882 + 4049TIP3 H218457 -2.173 3.754 -2.944 + 4050TIP3 OH218458 -1.772 3.579 -4.314 + 4050TIP3 H118459 -1.806 3.560 -4.224 + 4050TIP3 H218460 -1.844 3.632 -4.352 + 4051TIP3 OH218461 -2.458 3.590 -3.601 + 4051TIP3 H118462 -2.396 3.588 -3.525 + 4051TIP3 H218463 -2.406 3.551 -3.673 + 4052TIP3 OH218464 -2.301 3.633 -4.040 + 4052TIP3 H118465 -2.243 3.682 -4.102 + 4052TIP3 H218466 -2.367 3.701 -4.018 + 4053TIP3 OH218467 -1.337 3.997 -3.060 + 4053TIP3 H118468 -1.285 3.929 -3.109 + 4053TIP3 H218469 -1.368 3.944 -2.985 + 4054TIP3 OH218470 -1.603 3.600 -3.558 + 4054TIP3 H118471 -1.697 3.583 -3.539 + 4054TIP3 H218472 -1.561 3.569 -3.477 + 4055TIP3 OH218473 -2.148 3.715 -3.690 + 4055TIP3 H118474 -2.229 3.740 -3.737 + 4055TIP3 H218475 -2.118 3.636 -3.738 + 4056TIP3 OH218476 -1.787 3.759 -3.920 + 4056TIP3 H118477 -1.690 3.759 -3.917 + 4056TIP3 H218478 -1.808 3.813 -3.998 + 4057TIP3 OH218479 -1.167 3.507 -3.257 + 4057TIP3 H118480 -1.231 3.508 -3.182 + 4057TIP3 H218481 -1.225 3.473 -3.327 + 4058TIP3 OH218482 -1.928 3.868 -4.158 + 4058TIP3 H118483 -1.992 3.822 -4.216 + 4058TIP3 H218484 -1.855 3.889 -4.218 + 4059TIP3 OH218485 -2.047 4.317 -2.678 + 4059TIP3 H118486 -1.990 4.363 -2.613 + 4059TIP3 H218487 -2.128 4.304 -2.624 + 4060TIP3 OH218488 -1.503 3.851 -3.373 + 4060TIP3 H118489 -1.433 3.805 -3.421 + 4060TIP3 H218490 -1.520 3.789 -3.300 + 4061TIP3 OH218491 -1.975 3.487 -3.766 + 4061TIP3 H118492 -2.026 3.408 -3.744 + 4061TIP3 H218493 -1.888 3.450 -3.787 + 4062TIP3 OH218494 -1.605 3.695 -3.151 + 4062TIP3 H118495 -1.684 3.752 -3.149 + 4062TIP3 H218496 -1.556 3.721 -3.071 + 4063TIP3 OH218497 -1.631 4.364 -3.939 + 4063TIP3 H118498 -1.674 4.296 -3.995 + 4063TIP3 H218499 -1.584 4.313 -3.872 + 4064TIP3 OH218500 -0.846 4.267 -3.093 + 4064TIP3 H118501 -0.820 4.311 -3.176 + 4064TIP3 H218502 -0.941 4.256 -3.112 + 4065TIP3 OH218503 -1.172 3.619 -4.208 + 4065TIP3 H118504 -1.268 3.602 -4.194 + 4065TIP3 H218505 -1.149 3.681 -4.137 + 4066TIP3 OH218506 -1.115 3.789 -3.991 + 4066TIP3 H118507 -1.029 3.774 -3.946 + 4066TIP3 H218508 -1.101 3.878 -4.030 + 4067TIP3 OH218509 -2.052 4.248 -3.392 + 4067TIP3 H118510 -1.991 4.239 -3.468 + 4067TIP3 H218511 -2.038 4.163 -3.347 + 4068TIP3 OH218512 -2.345 4.081 -2.855 + 4068TIP3 H118513 -2.334 4.043 -2.766 + 4068TIP3 H218514 -2.418 4.030 -2.893 + 4069TIP3 OH218515 -1.656 4.051 -2.653 + 4069TIP3 H118516 -1.689 4.027 -2.740 + 4069TIP3 H218517 -1.562 4.027 -2.661 + 4070TIP3 OH218518 -0.644 3.805 -3.999 + 4070TIP3 H118519 -0.707 3.787 -4.072 + 4070TIP3 H218520 -0.631 3.900 -4.017 + 4071TIP3 OH218521 -1.103 4.184 -3.228 + 4071TIP3 H118522 -1.195 4.181 -3.258 + 4071TIP3 H218523 -1.056 4.133 -3.296 + 4072TIP3 OH218524 -2.234 4.084 -4.196 + 4072TIP3 H118525 -2.179 4.154 -4.157 + 4072TIP3 H218526 -2.324 4.111 -4.171 + 4073TIP3 OH218527 -2.222 3.566 -2.889 + 4073TIP3 H118528 -2.312 3.589 -2.917 + 4073TIP3 H218529 -2.235 3.478 -2.849 + 4074TIP3 OH218530 -2.077 -4.393 -4.009 + 4074TIP3 H118531 -2.167 -4.356 -4.005 + 4074TIP3 H218532 -2.027 -4.318 -4.043 + 4075TIP3 OH218533 -1.324 3.549 -3.036 + 4075TIP3 H118534 -1.264 3.575 -2.964 + 4075TIP3 H218535 -1.374 3.475 -2.995 + 4076TIP3 OH218536 -1.258 3.502 -3.924 + 4076TIP3 H118537 -1.233 3.565 -3.993 + 4076TIP3 H218538 -1.217 3.543 -3.845 + 4077TIP3 OH218539 -1.519 3.694 -3.815 + 4077TIP3 H118540 -1.439 3.747 -3.796 + 4077TIP3 H218541 -1.550 3.672 -3.724 + 4078TIP3 OH218542 -1.476 3.794 -2.898 + 4078TIP3 H118543 -1.475 3.840 -2.813 + 4078TIP3 H218544 -1.433 3.710 -2.875 + 4079TIP3 OH218545 -1.452 3.380 -3.722 + 4079TIP3 H118546 -1.478 3.450 -3.660 + 4079TIP3 H218547 -1.386 3.423 -3.779 + 4080TIP3 OH218548 -1.886 3.502 -4.079 + 4080TIP3 H118549 -1.895 3.572 -4.012 + 4080TIP3 H218550 -1.812 3.451 -4.042 + 4081TIP3 OH218551 -0.854 3.583 -2.811 + 4081TIP3 H118552 -0.950 3.597 -2.823 + 4081TIP3 H218553 -0.831 3.562 -2.903 + 4082TIP3 OH218554 -1.002 3.967 -3.415 + 4082TIP3 H118555 -1.086 3.923 -3.434 + 4082TIP3 H218556 -0.955 3.899 -3.362 + 4083TIP3 OH218557 -2.222 3.806 -4.259 + 4083TIP3 H118558 -2.210 3.901 -4.241 + 4083TIP3 H218559 -2.314 3.805 -4.291 + 4084TIP3 OH218560 -2.146 3.306 -3.371 + 4084TIP3 H118561 -2.156 3.300 -3.468 + 4084TIP3 H218562 -2.175 3.218 -3.341 + 4085TIP3 OH218563 -2.292 4.307 -2.566 + 4085TIP3 H118564 -2.312 4.212 -2.560 + 4085TIP3 H218565 -2.375 4.348 -2.593 + 4086TIP3 OH218566 -1.701 4.329 -2.611 + 4086TIP3 H118567 -1.699 4.345 -2.708 + 4086TIP3 H218568 -1.667 4.238 -2.607 + 4087TIP3 OH218569 -1.099 -4.376 -2.838 + 4087TIP3 H118570 -1.020 -4.332 -2.872 + 4087TIP3 H218571 -1.168 -4.311 -2.857 + 4088TIP3 OH218572 -2.234 4.023 -2.593 + 4088TIP3 H118573 -2.155 3.966 -2.600 + 4088TIP3 H218574 -2.232 4.044 -2.498 + 4089TIP3 OH218575 -1.771 4.155 -4.082 + 4089TIP3 H118576 -1.843 4.120 -4.028 + 4089TIP3 H218577 -1.758 4.084 -4.147 + 4090TIP3 OH218578 -1.861 3.933 -2.855 + 4090TIP3 H118579 -1.917 4.010 -2.835 + 4090TIP3 H218580 -1.797 3.971 -2.918 + 4091TIP3 OH218581 -1.665 3.955 -4.274 + 4091TIP3 H118582 -1.670 3.954 -4.370 + 4091TIP3 H218583 -1.569 3.966 -4.259 + 4092TIP3 OH218584 -1.332 4.216 -2.500 + 4092TIP3 H118585 -1.245 4.193 -2.534 + 4092TIP3 H218586 -1.367 4.131 -2.471 + 4093TIP3 OH218587 -1.808 3.663 -2.743 + 4093TIP3 H118588 -1.799 3.597 -2.815 + 4093TIP3 H218589 -1.827 3.744 -2.793 + 4094TIP3 OH218590 -1.771 3.511 -2.997 + 4094TIP3 H118591 -1.719 3.561 -3.062 + 4094TIP3 H218592 -1.862 3.514 -3.034 + 4095TIP3 OH218593 -1.622 4.067 -2.967 + 4095TIP3 H118594 -1.538 4.054 -3.013 + 4095TIP3 H218595 -1.656 4.148 -3.007 + 4096TIP3 OH218596 -1.157 3.850 -2.482 + 4096TIP3 H118597 -1.141 3.756 -2.460 + 4096TIP3 H218598 -1.066 3.884 -2.483 + 4097TIP3 OH218599 -1.062 4.137 -2.642 + 4097TIP3 H118600 -1.086 4.208 -2.707 + 4097TIP3 H218601 -0.972 4.116 -2.673 + 4098TIP3 OH218602 -1.993 3.853 -2.568 + 4098TIP3 H118603 -2.040 3.768 -2.562 + 4098TIP3 H218604 -1.907 3.825 -2.602 + 4099TIP3 OH218605 -1.699 3.244 -2.960 + 4099TIP3 H118606 -1.716 3.339 -2.978 + 4099TIP3 H218607 -1.768 3.202 -3.016 + 4100TIP3 OH218608 -1.573 3.701 -2.587 + 4100TIP3 H118609 -1.603 3.676 -2.498 + 4100TIP3 H218610 -1.655 3.678 -2.637 + 4101TIP3 OH218611 -1.319 3.607 -2.696 + 4101TIP3 H118612 -1.408 3.613 -2.655 + 4101TIP3 H218613 -1.275 3.543 -2.637 + 4102TIP3 OH218614 -1.127 3.451 -2.520 + 4102TIP3 H118615 -1.153 3.358 -2.505 + 4102TIP3 H218616 -1.155 3.496 -2.438 + 4103TIP3 OH218617 -2.119 3.594 -2.576 + 4103TIP3 H118618 -2.124 3.523 -2.643 + 4103TIP3 H218619 -2.139 3.545 -2.494 + 4104TIP3 OH218620 -1.720 3.192 -2.679 + 4104TIP3 H118621 -1.656 3.120 -2.674 + 4104TIP3 H218622 -1.718 3.212 -2.774 + 4105TIP3 OH218623 -1.612 3.380 -2.486 + 4105TIP3 H118624 -1.650 3.310 -2.542 + 4105TIP3 H218625 -1.690 3.428 -2.457 + 4106TIP3 OH218626 -0.680 4.369 -3.885 + 4106TIP3 H118627 -0.588 4.364 -3.913 + 4106TIP3 H218628 -0.698 4.279 -3.853 + 4107TIP3 OH218629 -0.645 4.128 -3.733 + 4107TIP3 H118630 -0.723 4.086 -3.691 + 4107TIP3 H218631 -0.588 4.150 -3.657 + 4108TIP3 OH218632 -0.630 4.104 -4.106 + 4108TIP3 H118633 -0.692 4.137 -4.173 + 4108TIP3 H218634 -0.641 4.171 -4.038 + 4109TIP3 OH218635 -0.807 3.843 -4.216 + 4109TIP3 H118636 -0.781 3.921 -4.268 + 4109TIP3 H218637 -0.764 3.772 -4.265 + 4110TIP3 OH218638 -0.872 3.965 -3.657 + 4110TIP3 H118639 -0.875 3.869 -3.671 + 4110TIP3 H218640 -0.908 3.973 -3.566 + 4111TIP3 OH218641 -2.384 4.189 -3.259 + 4111TIP3 H118642 -2.375 4.201 -3.355 + 4111TIP3 H218643 -2.294 4.160 -3.234 + 4112TIP3 OH218644 -0.786 4.161 -2.736 + 4112TIP3 H118645 -0.714 4.100 -2.710 + 4112TIP3 H218646 -0.740 4.244 -2.760 + 4113TIP3 OH218647 -0.643 3.965 -2.621 + 4113TIP3 H118648 -0.725 3.914 -2.638 + 4113TIP3 H218649 -0.576 3.895 -2.616 + 4114TIP3 OH218650 -0.884 3.528 -4.334 + 4114TIP3 H118651 -0.822 3.507 -4.264 + 4114TIP3 H218652 -0.969 3.495 -4.302 + 4115TIP3 OH218653 -0.881 3.709 -3.836 + 4115TIP3 H118654 -0.854 3.615 -3.828 + 4115TIP3 H218655 -0.799 3.748 -3.873 + 4116TIP3 OH218656 -0.850 3.766 -3.289 + 4116TIP3 H118657 -0.753 3.780 -3.290 + 4116TIP3 H218658 -0.867 3.771 -3.193 + 4117TIP3 OH218659 -0.833 3.837 -3.007 + 4117TIP3 H118660 -0.920 3.874 -2.981 + 4117TIP3 H218661 -0.783 3.918 -3.030 + 4118TIP3 OH218662 -2.387 3.716 -2.639 + 4118TIP3 H118663 -2.293 3.691 -2.636 + 4118TIP3 H218664 -2.430 3.628 -2.632 + 4119TIP3 OH218665 -0.574 3.254 -2.476 + 4119TIP3 H118666 -0.539 3.184 -2.534 + 4119TIP3 H218667 -0.576 3.331 -2.536 + 4120TIP3 OH218668 -0.828 3.433 -3.831 + 4120TIP3 H118669 -0.821 3.398 -3.740 + 4120TIP3 H218670 -0.904 3.380 -3.865 + 4121TIP3 OH218671 -2.309 3.547 -3.358 + 4121TIP3 H118672 -2.263 3.461 -3.353 + 4121TIP3 H218673 -2.239 3.607 -3.325 + 4122TIP3 OH218674 -2.455 3.816 -3.254 + 4122TIP3 H118675 -2.394 3.810 -3.329 + 4122TIP3 H218676 -2.420 3.893 -3.208 + 4123TIP3 OH218677 -0.641 3.456 -2.653 + 4123TIP3 H118678 -0.728 3.500 -2.647 + 4123TIP3 H218679 -0.654 3.403 -2.733 + 4124TIP3 OH218680 -0.628 3.474 -4.177 + 4124TIP3 H118681 -0.598 3.403 -4.233 + 4124TIP3 H218682 -0.546 3.526 -4.166 + 4125TIP3 OH218683 -2.404 3.450 -3.852 + 4125TIP3 H118684 -2.499 3.452 -3.872 + 4125TIP3 H218685 -2.366 3.509 -3.920 + 4126TIP3 OH218686 -2.400 3.338 -3.033 + 4126TIP3 H118687 -2.471 3.310 -2.974 + 4126TIP3 H218688 -2.449 3.389 -3.100 + 4127TIP3 OH218689 -0.752 3.281 -2.856 + 4127TIP3 H118690 -0.834 3.302 -2.905 + 4127TIP3 H218691 -0.733 3.191 -2.889 + 4128TIP3 OH218692 -1.410 3.430 -3.413 + 4128TIP3 H118693 -1.479 3.363 -3.395 + 4128TIP3 H218694 -1.353 3.381 -3.475 + 4129TIP3 OH218695 -0.916 3.230 -3.363 + 4129TIP3 H118696 -0.843 3.278 -3.405 + 4129TIP3 H218697 -0.993 3.259 -3.415 + 4130TIP3 OH218698 -0.706 3.340 -3.575 + 4130TIP3 H118699 -0.635 3.305 -3.631 + 4130TIP3 H218700 -0.678 3.434 -3.565 + 4131TIP3 OH218701 -2.170 3.292 -3.652 + 4131TIP3 H118702 -2.255 3.276 -3.696 + 4131TIP3 H218703 -2.122 3.209 -3.671 + 4132TIP3 OH218704 -2.300 3.258 -4.083 + 4132TIP3 H118705 -2.239 3.321 -4.126 + 4132TIP3 H218706 -2.330 3.309 -4.006 + 4133TIP3 OH218707 -1.736 3.307 -3.665 + 4133TIP3 H118708 -1.644 3.292 -3.691 + 4133TIP3 H218709 -1.747 3.240 -3.597 + 4134TIP3 OH218710 -1.161 3.287 -3.521 + 4134TIP3 H118711 -1.154 3.271 -3.616 + 4134TIP3 H218712 -1.207 3.205 -3.491 + 4135TIP3 OH218713 -1.063 3.285 -3.924 + 4135TIP3 H118714 -1.143 3.336 -3.947 + 4135TIP3 H218715 -1.102 3.197 -3.911 + 4136TIP3 OH218716 -2.130 3.427 -4.230 + 4136TIP3 H118717 -2.072 3.371 -4.282 + 4136TIP3 H218718 -2.065 3.480 -4.180 + 4137TIP3 OH218719 -1.619 3.445 -3.964 + 4137TIP3 H118720 -1.578 3.383 -3.902 + 4137TIP3 H218721 -1.594 3.530 -3.924 + 4138TIP3 OH218722 -2.197 3.323 -2.702 + 4138TIP3 H118723 -2.235 3.242 -2.665 + 4138TIP3 H218724 -2.104 3.313 -2.674 + 4139TIP3 OH218725 -1.965 3.263 -2.530 + 4139TIP3 H118726 -1.878 3.237 -2.567 + 4139TIP3 H218727 -1.992 3.181 -2.487 + 4140TIP3 OH218728 -1.146 3.170 -2.510 + 4140TIP3 H118729 -1.143 3.136 -2.419 + 4140TIP3 H218730 -1.052 3.171 -2.534 + 4141TIP3 OH218731 -0.264 4.083 -3.155 + 4141TIP3 H118732 -0.264 4.008 -3.094 + 4141TIP3 H218733 -0.186 4.131 -3.125 + 4142TIP3 OH218734 -0.492 3.884 -3.763 + 4142TIP3 H118735 -0.534 3.971 -3.754 + 4142TIP3 H218736 -0.561 3.834 -3.807 + 4143TIP3 OH218737 -0.399 4.136 -3.577 + 4143TIP3 H118738 -0.399 4.055 -3.522 + 4143TIP3 H218739 -0.316 4.123 -3.626 + 4144TIP3 OH218740 1.216 3.518 -3.196 + 4144TIP3 H118741 1.235 3.586 -3.129 + 4144TIP3 H218742 1.270 3.552 -3.270 + 4145TIP3 OH218743 0.678 3.801 -3.231 + 4145TIP3 H118744 0.686 3.704 -3.241 + 4145TIP3 H218745 0.642 3.828 -3.316 + 4146TIP3 OH218746 -0.029 3.604 -3.505 + 4146TIP3 H118747 -0.013 3.691 -3.548 + 4146TIP3 H218748 -0.065 3.555 -3.580 + 4147TIP3 OH218749 0.746 3.614 -3.672 + 4147TIP3 H118750 0.807 3.591 -3.600 + 4147TIP3 H218751 0.787 3.693 -3.708 + 4148TIP3 OH218752 -0.362 3.877 -3.453 + 4148TIP3 H118753 -0.297 3.832 -3.397 + 4148TIP3 H218754 -0.351 3.829 -3.537 + 4149TIP3 OH218755 0.177 4.018 -3.495 + 4149TIP3 H118756 0.260 3.972 -3.471 + 4149TIP3 H218757 0.132 3.951 -3.550 + 4150TIP3 OH218758 1.285 3.661 -2.949 + 4150TIP3 H118759 1.228 3.733 -2.981 + 4150TIP3 H218760 1.259 3.658 -2.856 + 4151TIP3 OH218761 -0.150 3.483 -3.088 + 4151TIP3 H118762 -0.188 3.536 -3.160 + 4151TIP3 H218763 -0.215 3.500 -3.017 + 4152TIP3 OH218764 0.112 4.276 -3.101 + 4152TIP3 H118765 0.037 4.334 -3.120 + 4152TIP3 H218766 0.185 4.330 -3.136 + 4153TIP3 OH218767 0.945 3.543 -3.469 + 4153TIP3 H118768 0.895 3.491 -3.404 + 4153TIP3 H218769 0.989 3.609 -3.414 + 4154TIP3 OH218770 -0.188 3.688 -3.294 + 4154TIP3 H118771 -0.123 3.746 -3.248 + 4154TIP3 H218772 -0.130 3.653 -3.366 + 4155TIP3 OH218773 0.953 3.461 -3.085 + 4155TIP3 H118774 0.876 3.502 -3.129 + 4155TIP3 H218775 1.025 3.481 -3.148 + 4156TIP3 OH218776 0.266 3.233 -3.381 + 4156TIP3 H118777 0.242 3.139 -3.385 + 4156TIP3 H218778 0.184 3.272 -3.343 + 4157TIP3 OH218779 0.466 4.123 -3.910 + 4157TIP3 H118780 0.412 4.194 -3.947 + 4157TIP3 H218781 0.551 4.136 -3.953 + 4158TIP3 OH218782 0.499 3.952 -4.209 + 4158TIP3 H118783 0.562 3.981 -4.140 + 4158TIP3 H218784 0.556 3.890 -4.260 + 4159TIP3 OH218785 1.217 4.056 -3.081 + 4159TIP3 H118786 1.150 4.127 -3.068 + 4159TIP3 H218787 1.266 4.096 -3.156 + 4160TIP3 OH218788 0.807 4.151 -3.793 + 4160TIP3 H118789 0.742 4.162 -3.720 + 4160TIP3 H218790 0.874 4.098 -3.747 + 4161TIP3 OH218791 0.803 3.982 -2.915 + 4161TIP3 H118792 0.807 4.062 -2.861 + 4161TIP3 H218793 0.750 4.017 -2.990 + 4162TIP3 OH218794 -0.024 4.198 -3.609 + 4162TIP3 H118795 -0.032 4.179 -3.704 + 4162TIP3 H218796 0.064 4.159 -3.589 + 4163TIP3 OH218797 0.038 4.073 -3.264 + 4163TIP3 H118798 0.096 4.070 -3.343 + 4163TIP3 H218799 0.076 4.145 -3.211 + 4164TIP3 OH218800 0.739 4.070 -4.053 + 4164TIP3 H118801 0.778 4.106 -3.970 + 4164TIP3 H218802 0.799 4.108 -4.121 + 4165TIP3 OH218803 -0.173 4.145 -2.882 + 4165TIP3 H118804 -0.161 4.210 -2.809 + 4165TIP3 H218805 -0.270 4.139 -2.885 + 4166TIP3 OH218806 1.078 3.236 -4.076 + 4166TIP3 H118807 0.983 3.247 -4.056 + 4166TIP3 H218808 1.101 3.326 -4.103 + 4167TIP3 OH218809 -0.124 4.084 -3.864 + 4167TIP3 H118810 -0.142 4.165 -3.918 + 4167TIP3 H218811 -0.191 4.024 -3.896 + 4168TIP3 OH218812 -0.528 4.310 -2.982 + 4168TIP3 H118813 -0.527 4.292 -3.077 + 4168TIP3 H218814 -0.495 4.226 -2.945 + 4169TIP3 OH218815 1.004 3.837 -2.677 + 4169TIP3 H118816 0.958 3.877 -2.753 + 4169TIP3 H218817 1.012 3.744 -2.708 + 4170TIP3 OH218818 0.024 3.346 -3.288 + 4170TIP3 H118819 -0.059 3.342 -3.339 + 4170TIP3 H218820 0.005 3.423 -3.232 + 4171TIP3 OH218821 0.461 3.306 -2.923 + 4171TIP3 H118822 0.513 3.252 -2.861 + 4171TIP3 H218823 0.370 3.273 -2.912 + 4172TIP3 OH218824 0.780 3.685 -2.869 + 4172TIP3 H118825 0.714 3.671 -2.799 + 4172TIP3 H218826 0.768 3.780 -2.893 + 4173TIP3 OH218827 0.936 4.145 -4.254 + 4173TIP3 H118828 0.914 4.157 -4.347 + 4173TIP3 H218829 0.979 4.230 -4.233 + 4174TIP3 OH218830 0.443 3.544 -4.217 + 4174TIP3 H118831 0.386 3.555 -4.139 + 4174TIP3 H218832 0.397 3.474 -4.264 + 4175TIP3 OH218833 0.008 3.825 -3.146 + 4175TIP3 H118834 -0.052 3.840 -3.071 + 4175TIP3 H218835 0.020 3.915 -3.182 + 4176TIP3 OH218836 0.004 3.830 -3.660 + 4176TIP3 H118837 -0.092 3.826 -3.678 + 4176TIP3 H218838 0.040 3.818 -3.749 + 4177TIP3 OH218839 0.570 3.871 -3.786 + 4177TIP3 H118840 0.541 3.963 -3.778 + 4177TIP3 H218841 0.635 3.876 -3.859 + 4178TIP3 OH218842 0.484 3.923 -2.633 + 4178TIP3 H118843 0.433 3.844 -2.608 + 4178TIP3 H218844 0.573 3.902 -2.600 + 4179TIP3 OH218845 -0.251 3.841 -2.969 + 4179TIP3 H118846 -0.231 3.880 -2.883 + 4179TIP3 H218847 -0.288 3.754 -2.944 + 4180TIP3 OH218848 0.115 3.576 -4.316 + 4180TIP3 H118849 0.082 3.559 -4.226 + 4180TIP3 H218850 0.044 3.634 -4.350 + 4181TIP3 OH218851 -0.572 3.588 -3.601 + 4181TIP3 H118852 -0.512 3.589 -3.525 + 4181TIP3 H218853 -0.518 3.552 -3.672 + 4182TIP3 OH218854 -0.416 3.633 -4.040 + 4182TIP3 H118855 -0.358 3.682 -4.101 + 4182TIP3 H218856 -0.482 3.701 -4.018 + 4183TIP3 OH218857 0.546 4.005 -3.058 + 4183TIP3 H118858 0.592 3.955 -3.128 + 4183TIP3 H218859 0.528 3.938 -2.992 + 4184TIP3 OH218860 0.278 3.586 -3.555 + 4184TIP3 H118861 0.184 3.592 -3.531 + 4184TIP3 H218862 0.320 3.580 -3.467 + 4185TIP3 OH218863 -0.266 3.713 -3.687 + 4185TIP3 H118864 -0.344 3.743 -3.736 + 4185TIP3 H218865 -0.234 3.638 -3.740 + 4186TIP3 OH218866 0.099 3.751 -3.926 + 4186TIP3 H118867 0.196 3.761 -3.916 + 4186TIP3 H218868 0.077 3.814 -3.997 + 4187TIP3 OH218869 0.719 3.507 -3.256 + 4187TIP3 H118870 0.656 3.511 -3.182 + 4187TIP3 H218871 0.660 3.472 -3.326 + 4188TIP3 OH218872 -0.044 3.866 -4.157 + 4188TIP3 H118873 -0.104 3.818 -4.217 + 4188TIP3 H218874 0.029 3.892 -4.215 + 4189TIP3 OH218875 -0.162 4.317 -2.678 + 4189TIP3 H118876 -0.105 4.365 -2.615 + 4189TIP3 H218877 -0.242 4.305 -2.624 + 4190TIP3 OH218878 0.383 3.835 -3.378 + 4190TIP3 H118879 0.452 3.799 -3.434 + 4190TIP3 H218880 0.385 3.779 -3.299 + 4191TIP3 OH218881 -0.088 3.490 -3.763 + 4191TIP3 H118882 -0.140 3.411 -3.747 + 4191TIP3 H218883 -0.004 3.454 -3.795 + 4192TIP3 OH218884 0.276 3.687 -3.148 + 4192TIP3 H118885 0.205 3.752 -3.156 + 4192TIP3 H218886 0.328 3.721 -3.072 + 4193TIP3 OH218887 0.282 4.349 -3.955 + 4193TIP3 H118888 0.217 4.288 -3.996 + 4193TIP3 H218889 0.278 4.327 -3.861 + 4194TIP3 OH218890 1.040 4.266 -3.094 + 4194TIP3 H118891 1.061 4.312 -3.177 + 4194TIP3 H218892 0.945 4.252 -3.111 + 4195TIP3 OH218893 0.709 3.608 -4.186 + 4195TIP3 H118894 0.611 3.607 -4.184 + 4195TIP3 H218895 0.733 3.683 -4.127 + 4196TIP3 OH218896 0.775 3.792 -3.994 + 4196TIP3 H118897 0.859 3.779 -3.945 + 4196TIP3 H218898 0.784 3.883 -4.027 + 4197TIP3 OH218899 -0.165 4.251 -3.386 + 4197TIP3 H118900 -0.109 4.238 -3.467 + 4197TIP3 H218901 -0.153 4.164 -3.344 + 4198TIP3 OH218902 -0.460 4.080 -2.856 + 4198TIP3 H118903 -0.451 4.043 -2.766 + 4198TIP3 H218904 -0.534 4.031 -2.894 + 4199TIP3 OH218905 0.229 4.048 -2.650 + 4199TIP3 H118906 0.194 4.029 -2.739 + 4199TIP3 H218907 0.324 4.029 -2.662 + 4200TIP3 OH218908 1.244 3.803 -4.000 + 4200TIP3 H118909 1.178 3.786 -4.070 + 4200TIP3 H218910 1.254 3.899 -4.015 + 4201TIP3 OH218911 0.779 4.162 -3.221 + 4201TIP3 H118912 0.692 4.175 -3.263 + 4201TIP3 H218913 0.829 4.137 -3.300 + 4202TIP3 OH218914 -0.348 4.084 -4.195 + 4202TIP3 H118915 -0.293 4.154 -4.156 + 4202TIP3 H218916 -0.438 4.112 -4.172 + 4203TIP3 OH218917 -0.337 3.565 -2.887 + 4203TIP3 H118918 -0.427 3.591 -2.915 + 4203TIP3 H218919 -0.352 3.477 -2.849 + 4204TIP3 OH218920 -0.192 -4.395 -4.010 + 4204TIP3 H118921 -0.281 -4.355 -4.002 + 4204TIP3 H218922 -0.141 -4.319 -4.040 + 4205TIP3 OH218923 0.560 3.551 -3.035 + 4205TIP3 H118924 0.624 3.575 -2.967 + 4205TIP3 H218925 0.511 3.477 -2.995 + 4206TIP3 OH218926 0.633 3.505 -3.910 + 4206TIP3 H118927 0.657 3.560 -3.986 + 4206TIP3 H218928 0.672 3.555 -3.836 + 4207TIP3 OH218929 0.365 3.689 -3.816 + 4207TIP3 H118930 0.443 3.749 -3.805 + 4207TIP3 H218931 0.338 3.678 -3.723 + 4208TIP3 OH218932 0.398 3.787 -2.895 + 4208TIP3 H118933 0.412 3.845 -2.819 + 4208TIP3 H218934 0.457 3.713 -2.878 + 4209TIP3 OH218935 0.430 3.396 -3.724 + 4209TIP3 H118936 0.407 3.466 -3.659 + 4209TIP3 H218937 0.503 3.439 -3.772 + 4210TIP3 OH218938 -0.000 3.502 -4.078 + 4210TIP3 H118939 -0.006 3.576 -4.016 + 4210TIP3 H218940 0.076 3.453 -4.042 + 4211TIP3 OH218941 1.030 3.583 -2.810 + 4211TIP3 H118942 0.935 3.600 -2.827 + 4211TIP3 H218943 1.057 3.562 -2.901 + 4212TIP3 OH218944 0.887 3.950 -3.433 + 4212TIP3 H118945 0.790 3.947 -3.437 + 4212TIP3 H218946 0.910 3.882 -3.367 + 4213TIP3 OH218947 -0.342 3.807 -4.257 + 4213TIP3 H118948 -0.327 3.902 -4.240 + 4213TIP3 H218949 -0.433 3.808 -4.289 + 4214TIP3 OH218950 -0.253 3.303 -3.371 + 4214TIP3 H118951 -0.273 3.303 -3.467 + 4214TIP3 H218952 -0.290 3.218 -3.341 + 4215TIP3 OH218953 -0.405 4.307 -2.566 + 4215TIP3 H118954 -0.427 4.212 -2.562 + 4215TIP3 H218955 -0.488 4.350 -2.591 + 4216TIP3 OH218956 0.183 4.328 -2.609 + 4216TIP3 H118957 0.186 4.350 -2.705 + 4216TIP3 H218958 0.219 4.238 -2.609 + 4217TIP3 OH218959 0.787 -4.376 -2.835 + 4217TIP3 H118960 0.864 -4.332 -2.872 + 4217TIP3 H218961 0.716 -4.315 -2.860 + 4218TIP3 OH218962 -0.349 4.024 -2.593 + 4218TIP3 H118963 -0.271 3.966 -2.599 + 4218TIP3 H218964 -0.348 4.045 -2.497 + 4219TIP3 OH218965 0.105 4.159 -4.089 + 4219TIP3 H118966 0.043 4.119 -4.026 + 4219TIP3 H218967 0.132 4.084 -4.143 + 4220TIP3 OH218968 0.025 3.934 -2.851 + 4220TIP3 H118969 -0.033 4.011 -2.838 + 4220TIP3 H218970 0.087 3.967 -2.918 + 4221TIP3 OH218971 0.219 3.956 -4.270 + 4221TIP3 H118972 0.220 3.949 -4.366 + 4221TIP3 H218973 0.315 3.965 -4.251 + 4222TIP3 OH218974 0.556 4.216 -2.494 + 4222TIP3 H118975 0.639 4.196 -2.538 + 4222TIP3 H218976 0.517 4.129 -2.479 + 4223TIP3 OH218977 0.083 3.664 -2.741 + 4223TIP3 H118978 0.088 3.598 -2.813 + 4223TIP3 H218979 0.063 3.745 -2.791 + 4224TIP3 OH218980 0.114 3.508 -2.997 + 4224TIP3 H118981 0.167 3.564 -3.059 + 4224TIP3 H218982 0.023 3.515 -3.033 + 4225TIP3 OH218983 0.268 4.067 -2.966 + 4225TIP3 H118984 0.352 4.056 -3.015 + 4225TIP3 H218985 0.233 4.149 -3.005 + 4226TIP3 OH218986 0.731 3.837 -2.466 + 4226TIP3 H118987 0.761 3.749 -2.491 + 4226TIP3 H218988 0.813 3.889 -2.478 + 4227TIP3 OH218989 0.820 4.136 -2.638 + 4227TIP3 H118990 0.798 4.207 -2.703 + 4227TIP3 H218991 0.911 4.116 -2.667 + 4228TIP3 OH218992 -0.102 3.849 -2.559 + 4228TIP3 H118993 -0.153 3.766 -2.563 + 4228TIP3 H218994 -0.022 3.826 -2.609 + 4229TIP3 OH218995 0.186 3.243 -2.960 + 4229TIP3 H118996 0.170 3.338 -2.977 + 4229TIP3 H218997 0.117 3.202 -3.015 + 4230TIP3 OH218998 0.315 3.697 -2.580 + 4230TIP3 H118999 0.270 3.682 -2.495 + 4230TIP3 H219000 0.239 3.682 -2.640 + 4231TIP3 OH219001 0.570 3.607 -2.693 + 4231TIP3 H119002 0.479 3.612 -2.659 + 4231TIP3 H219003 0.611 3.544 -2.631 + 4232TIP3 OH219004 0.751 3.465 -2.492 + 4232TIP3 H119005 0.735 3.369 -2.499 + 4232TIP3 H219006 0.710 3.486 -2.407 + 4233TIP3 OH219007 -0.230 3.594 -2.578 + 4233TIP3 H119008 -0.240 3.525 -2.646 + 4233TIP3 H219009 -0.255 3.546 -2.497 + 4234TIP3 OH219010 0.171 3.191 -2.678 + 4234TIP3 H119011 0.233 3.116 -2.676 + 4234TIP3 H219012 0.166 3.208 -2.774 + 4235TIP3 OH219013 0.266 3.379 -2.490 + 4235TIP3 H119014 0.237 3.321 -2.563 + 4235TIP3 H219015 0.198 3.448 -2.490 + 4236TIP3 OH219016 1.210 4.368 -3.887 + 4236TIP3 H119017 1.303 4.357 -3.911 + 4236TIP3 H219018 1.185 4.280 -3.853 + 4237TIP3 OH219019 1.242 4.128 -3.733 + 4237TIP3 H119020 1.161 4.087 -3.695 + 4237TIP3 H219021 1.293 4.153 -3.654 + 4238TIP3 OH219022 1.260 4.109 -4.108 + 4238TIP3 H119023 1.194 4.138 -4.173 + 4238TIP3 H219024 1.241 4.169 -4.036 + 4239TIP3 OH219025 1.084 3.848 -4.212 + 4239TIP3 H119026 1.107 3.921 -4.272 + 4239TIP3 H219027 1.114 3.771 -4.260 + 4240TIP3 OH219028 1.021 3.967 -3.663 + 4240TIP3 H119029 1.008 3.872 -3.679 + 4240TIP3 H219030 0.976 3.975 -3.575 + 4241TIP3 OH219031 -0.499 4.189 -3.260 + 4241TIP3 H119032 -0.490 4.202 -3.355 + 4241TIP3 H219033 -0.409 4.160 -3.234 + 4242TIP3 OH219034 1.101 4.159 -2.744 + 4242TIP3 H119035 1.173 4.102 -2.709 + 4242TIP3 H219036 1.142 4.245 -2.760 + 4243TIP3 OH219037 1.240 3.967 -2.616 + 4243TIP3 H119038 1.160 3.914 -2.637 + 4243TIP3 H219039 1.309 3.898 -2.615 + 4244TIP3 OH219040 1.005 3.543 -4.325 + 4244TIP3 H119041 1.060 3.506 -4.256 + 4244TIP3 H219042 0.922 3.493 -4.318 + 4245TIP3 OH219043 1.007 3.712 -3.835 + 4245TIP3 H119044 1.029 3.617 -3.826 + 4245TIP3 H219045 1.089 3.747 -3.872 + 4246TIP3 OH219046 1.034 3.756 -3.287 + 4246TIP3 H119047 1.128 3.780 -3.293 + 4246TIP3 H219048 1.016 3.772 -3.193 + 4247TIP3 OH219049 1.051 3.840 -3.001 + 4247TIP3 H119050 0.962 3.877 -2.983 + 4247TIP3 H219051 1.100 3.919 -3.029 + 4248TIP3 OH219052 -0.501 3.717 -2.636 + 4248TIP3 H119053 -0.407 3.689 -2.638 + 4248TIP3 H219054 -0.546 3.631 -2.632 + 4249TIP3 OH219055 1.306 3.253 -2.478 + 4249TIP3 H119056 1.349 3.183 -2.531 + 4249TIP3 H219057 1.310 3.330 -2.537 + 4250TIP3 OH219058 1.060 3.430 -3.831 + 4250TIP3 H119059 1.063 3.400 -3.739 + 4250TIP3 H219060 0.982 3.382 -3.864 + 4251TIP3 OH219061 -0.422 3.547 -3.360 + 4251TIP3 H119062 -0.376 3.462 -3.351 + 4251TIP3 H219063 -0.355 3.609 -3.326 + 4252TIP3 OH219064 -0.568 3.814 -3.253 + 4252TIP3 H119065 -0.509 3.812 -3.330 + 4252TIP3 H219066 -0.536 3.893 -3.207 + 4253TIP3 OH219067 1.245 3.458 -2.653 + 4253TIP3 H119068 1.157 3.500 -2.650 + 4253TIP3 H219069 1.234 3.402 -2.733 + 4254TIP3 OH219070 1.260 3.470 -4.173 + 4254TIP3 H119071 1.284 3.403 -4.237 + 4254TIP3 H219072 1.341 3.524 -4.169 + 4255TIP3 OH219073 -0.518 3.444 -3.856 + 4255TIP3 H119074 -0.614 3.451 -3.871 + 4255TIP3 H219075 -0.481 3.509 -3.920 + 4256TIP3 OH219076 -0.515 3.335 -3.035 + 4256TIP3 H119077 -0.586 3.311 -2.974 + 4256TIP3 H219078 -0.564 3.390 -3.100 + 4257TIP3 OH219079 1.131 3.280 -2.853 + 4257TIP3 H119080 1.053 3.302 -2.907 + 4257TIP3 H219081 1.153 3.191 -2.888 + 4258TIP3 OH219082 0.478 3.427 -3.402 + 4258TIP3 H119083 0.405 3.362 -3.396 + 4258TIP3 H219084 0.534 3.388 -3.471 + 4259TIP3 OH219085 0.970 3.230 -3.364 + 4259TIP3 H119086 1.045 3.278 -3.403 + 4259TIP3 H219087 0.894 3.263 -3.416 + 4260TIP3 OH219088 1.181 3.339 -3.572 + 4260TIP3 H119089 1.250 3.304 -3.630 + 4260TIP3 H219090 1.206 3.433 -3.565 + 4261TIP3 OH219091 -0.290 3.301 -3.651 + 4261TIP3 H119092 -0.375 3.289 -3.698 + 4261TIP3 H219093 -0.247 3.216 -3.669 + 4262TIP3 OH219094 -0.415 3.256 -4.083 + 4262TIP3 H119095 -0.354 3.320 -4.127 + 4262TIP3 H219096 -0.446 3.310 -4.008 + 4263TIP3 OH219097 0.157 3.279 -3.665 + 4263TIP3 H119098 0.245 3.318 -3.681 + 4263TIP3 H219099 0.155 3.276 -3.569 + 4264TIP3 OH219100 0.721 3.286 -3.522 + 4264TIP3 H119101 0.740 3.278 -3.616 + 4264TIP3 H219102 0.678 3.201 -3.502 + 4265TIP3 OH219103 0.825 3.284 -3.922 + 4265TIP3 H119104 0.748 3.340 -3.942 + 4265TIP3 H219105 0.785 3.195 -3.922 + 4266TIP3 OH219106 -0.244 3.424 -4.228 + 4266TIP3 H119107 -0.183 3.374 -4.285 + 4266TIP3 H219108 -0.181 3.481 -4.180 + 4267TIP3 OH219109 0.268 3.444 -3.958 + 4267TIP3 H119110 0.312 3.395 -3.887 + 4267TIP3 H219111 0.291 3.534 -3.931 + 4268TIP3 OH219112 -0.311 3.324 -2.701 + 4268TIP3 H119113 -0.351 3.243 -2.665 + 4268TIP3 H219114 -0.219 3.313 -2.674 + 4269TIP3 OH219115 -0.071 3.265 -2.524 + 4269TIP3 H119116 0.011 3.230 -2.566 + 4269TIP3 H219117 -0.108 3.184 -2.486 + 4270TIP3 OH219118 0.741 3.185 -2.508 + 4270TIP3 H119119 0.744 3.137 -2.423 + 4270TIP3 H219120 0.834 3.179 -2.537 + 4271TIP3 OH219121 2.499 4.204 -3.647 + 4271TIP3 H119122 2.467 4.295 -3.645 + 4271TIP3 H219123 2.425 4.160 -3.692 + 4272TIP3 OH219124 2.380 4.132 -3.318 + 4272TIP3 H119125 2.382 4.080 -3.236 + 4272TIP3 H219126 2.353 4.067 -3.384 + 4273TIP3 OH219127 1.624 4.082 -3.158 + 4273TIP3 H119128 1.621 4.007 -3.095 + 4273TIP3 H219129 1.696 4.134 -3.121 + 4274TIP3 OH219130 1.395 3.887 -3.763 + 4274TIP3 H119131 1.348 3.972 -3.753 + 4274TIP3 H219132 1.327 3.832 -3.803 + 4275TIP3 OH219133 1.492 4.138 -3.574 + 4275TIP3 H119134 1.487 4.056 -3.521 + 4275TIP3 H219135 1.566 4.116 -3.631 + 4276TIP3 OH219136 3.089 3.527 -3.201 + 4276TIP3 H119137 3.119 3.583 -3.127 + 4276TIP3 H219138 3.163 3.541 -3.263 + 4277TIP3 OH219139 2.561 3.804 -3.211 + 4277TIP3 H119140 2.575 3.708 -3.207 + 4277TIP3 H219141 2.551 3.818 -3.307 + 4278TIP3 OH219142 1.859 3.605 -3.505 + 4278TIP3 H119143 1.871 3.691 -3.550 + 4278TIP3 H219144 1.821 3.553 -3.579 + 4279TIP3 OH219145 2.641 3.621 -3.675 + 4279TIP3 H119146 2.698 3.577 -3.608 + 4279TIP3 H219147 2.708 3.665 -3.729 + 4280TIP3 OH219148 1.526 3.879 -3.454 + 4280TIP3 H119149 1.587 3.830 -3.397 + 4280TIP3 H219150 1.533 3.829 -3.537 + 4281TIP3 OH219151 2.068 4.019 -3.507 + 4281TIP3 H119152 2.135 3.960 -3.466 + 4281TIP3 H219153 2.013 3.954 -3.555 + 4282TIP3 OH219154 3.172 3.662 -2.949 + 4282TIP3 H119155 3.111 3.732 -2.980 + 4282TIP3 H219156 3.144 3.654 -2.857 + 4283TIP3 OH219157 1.737 3.484 -3.088 + 4283TIP3 H119158 1.697 3.535 -3.160 + 4283TIP3 H219159 1.672 3.499 -3.017 + 4284TIP3 OH219160 2.008 4.267 -3.111 + 4284TIP3 H119161 1.927 4.320 -3.108 + 4284TIP3 H219162 2.073 4.339 -3.117 + 4285TIP3 OH219163 2.826 3.546 -3.470 + 4285TIP3 H119164 2.787 3.487 -3.404 + 4285TIP3 H219165 2.879 3.606 -3.414 + 4286TIP3 OH219166 1.698 3.688 -3.294 + 4286TIP3 H119167 1.762 3.746 -3.248 + 4286TIP3 H219168 1.756 3.652 -3.365 + 4287TIP3 OH219169 2.837 3.461 -3.084 + 4287TIP3 H119170 2.760 3.500 -3.130 + 4287TIP3 H219171 2.910 3.482 -3.146 + 4288TIP3 OH219172 2.152 3.234 -3.381 + 4288TIP3 H119173 2.129 3.139 -3.385 + 4288TIP3 H219174 2.069 3.272 -3.343 + 4289TIP3 OH219175 2.354 4.140 -3.909 + 4289TIP3 H119176 2.289 4.183 -3.966 + 4289TIP3 H219177 2.430 4.135 -3.968 + 4290TIP3 OH219178 2.386 3.951 -4.203 + 4290TIP3 H119179 2.457 3.981 -4.144 + 4290TIP3 H219180 2.437 3.890 -4.261 + 4291TIP3 OH219181 3.103 4.057 -3.079 + 4291TIP3 H119182 3.036 4.128 -3.068 + 4291TIP3 H219183 3.152 4.094 -3.155 + 4292TIP3 OH219184 2.720 4.141 -3.807 + 4292TIP3 H119185 2.654 4.161 -3.738 + 4292TIP3 H219186 2.786 4.089 -3.757 + 4293TIP3 OH219187 2.694 3.982 -2.912 + 4293TIP3 H119188 2.696 4.061 -2.856 + 4293TIP3 H219189 2.636 4.015 -2.983 + 4294TIP3 OH219190 1.872 4.205 -3.611 + 4294TIP3 H119191 1.852 4.179 -3.702 + 4294TIP3 H219192 1.951 4.153 -3.592 + 4295TIP3 OH219193 1.929 4.066 -3.269 + 4295TIP3 H119194 1.985 4.074 -3.349 + 4295TIP3 H219195 1.959 4.142 -3.215 + 4296TIP3 OH219196 2.618 4.078 -4.056 + 4296TIP3 H119197 2.669 4.102 -3.975 + 4296TIP3 H219198 2.679 4.109 -4.126 + 4297TIP3 OH219199 1.713 4.147 -2.884 + 4297TIP3 H119200 1.724 4.210 -2.809 + 4297TIP3 H219201 1.616 4.139 -2.886 + 4298TIP3 OH219202 2.964 3.241 -4.081 + 4298TIP3 H119203 2.871 3.250 -4.056 + 4298TIP3 H219204 2.988 3.333 -4.100 + 4299TIP3 OH219205 1.763 4.087 -3.861 + 4299TIP3 H119206 1.742 4.166 -3.916 + 4299TIP3 H219207 1.697 4.024 -3.892 + 4300TIP3 OH219208 1.361 4.310 -2.981 + 4300TIP3 H119209 1.357 4.292 -3.076 + 4300TIP3 H219210 1.391 4.223 -2.946 + 4301TIP3 OH219211 2.893 3.839 -2.678 + 4301TIP3 H119212 2.842 3.875 -2.752 + 4301TIP3 H219213 2.898 3.744 -2.704 + 4302TIP3 OH219214 1.910 3.348 -3.289 + 4302TIP3 H119215 1.827 3.342 -3.340 + 4302TIP3 H219216 1.887 3.422 -3.230 + 4303TIP3 OH219217 2.346 3.306 -2.924 + 4303TIP3 H119218 2.399 3.253 -2.861 + 4303TIP3 H219219 2.256 3.272 -2.912 + 4304TIP3 OH219220 2.664 3.686 -2.871 + 4304TIP3 H119221 2.601 3.670 -2.798 + 4304TIP3 H219222 2.653 3.781 -2.889 + 4305TIP3 OH219223 2.816 4.146 -4.251 + 4305TIP3 H119224 2.799 4.153 -4.346 + 4305TIP3 H219225 2.863 4.230 -4.233 + 4306TIP3 OH219226 2.329 3.545 -4.216 + 4306TIP3 H119227 2.273 3.551 -4.138 + 4306TIP3 H219228 2.284 3.476 -4.266 + 4307TIP3 OH219229 1.896 3.824 -3.144 + 4307TIP3 H119230 1.833 3.838 -3.071 + 4307TIP3 H219231 1.904 3.914 -3.182 + 4308TIP3 OH219232 1.889 3.835 -3.661 + 4308TIP3 H119233 1.793 3.826 -3.677 + 4308TIP3 H219234 1.923 3.816 -3.751 + 4309TIP3 OH219235 2.459 3.897 -3.784 + 4309TIP3 H119236 2.412 3.972 -3.823 + 4309TIP3 H219237 2.521 3.872 -3.855 + 4310TIP3 OH219238 2.370 3.922 -2.637 + 4310TIP3 H119239 2.319 3.844 -2.607 + 4310TIP3 H219240 2.459 3.903 -2.601 + 4311TIP3 OH219241 2.534 3.829 -3.507 + 4311TIP3 H119242 2.509 3.884 -3.583 + 4311TIP3 H219243 2.559 3.747 -3.554 + 4312TIP3 OH219244 1.637 3.840 -2.969 + 4312TIP3 H119245 1.653 3.879 -2.882 + 4312TIP3 H219246 1.598 3.754 -2.945 + 4313TIP3 OH219247 2.004 3.580 -4.314 + 4313TIP3 H119248 1.968 3.558 -4.226 + 4313TIP3 H219249 1.931 3.635 -4.349 + 4314TIP3 OH219250 1.316 3.593 -3.602 + 4314TIP3 H119251 1.376 3.586 -3.525 + 4314TIP3 H219252 1.365 3.550 -3.673 + 4315TIP3 OH219253 1.472 3.634 -4.038 + 4315TIP3 H119254 1.527 3.684 -4.102 + 4315TIP3 H219255 1.403 3.700 -4.018 + 4316TIP3 OH219256 2.434 3.997 -3.060 + 4316TIP3 H119257 2.486 3.930 -3.110 + 4316TIP3 H219258 2.403 3.944 -2.985 + 4317TIP3 OH219259 2.167 3.593 -3.557 + 4317TIP3 H119260 2.072 3.591 -3.535 + 4317TIP3 H219261 2.207 3.575 -3.471 + 4318TIP3 OH219262 1.624 3.715 -3.690 + 4318TIP3 H119263 1.541 3.743 -3.734 + 4318TIP3 H219264 1.651 3.637 -3.741 + 4319TIP3 OH219265 1.985 3.755 -3.923 + 4319TIP3 H119266 2.082 3.762 -3.918 + 4319TIP3 H219267 1.960 3.812 -3.998 + 4320TIP3 OH219268 2.604 3.507 -3.255 + 4320TIP3 H119269 2.540 3.509 -3.181 + 4320TIP3 H219270 2.547 3.474 -3.326 + 4321TIP3 OH219271 1.844 3.867 -4.156 + 4321TIP3 H119272 1.781 3.820 -4.214 + 4321TIP3 H219273 1.916 3.890 -4.217 + 4322TIP3 OH219274 1.724 4.316 -2.677 + 4322TIP3 H119275 1.779 4.365 -2.613 + 4322TIP3 H219276 1.643 4.304 -2.624 + 4323TIP3 OH219277 2.267 3.850 -3.375 + 4323TIP3 H119278 2.342 3.807 -3.420 + 4323TIP3 H219279 2.253 3.790 -3.299 + 4324TIP3 OH219280 1.800 3.489 -3.763 + 4324TIP3 H119281 1.743 3.412 -3.747 + 4324TIP3 H219282 1.882 3.450 -3.795 + 4325TIP3 OH219283 2.165 3.695 -3.151 + 4325TIP3 H119284 2.087 3.752 -3.149 + 4325TIP3 H219285 2.214 3.721 -3.071 + 4326TIP3 OH219286 2.148 4.360 -3.946 + 4326TIP3 H119287 2.095 4.294 -3.995 + 4326TIP3 H219288 2.178 4.314 -3.867 + 4327TIP3 OH219289 2.926 4.267 -3.093 + 4327TIP3 H119290 2.950 4.312 -3.176 + 4327TIP3 H219291 2.831 4.255 -3.111 + 4328TIP3 OH219292 2.594 3.611 -4.185 + 4328TIP3 H119293 2.496 3.608 -4.186 + 4328TIP3 H219294 2.616 3.685 -4.126 + 4329TIP3 OH219295 2.655 3.795 -3.985 + 4329TIP3 H119296 2.742 3.775 -3.945 + 4329TIP3 H219297 2.673 3.879 -4.030 + 4330TIP3 OH219298 1.726 4.253 -3.387 + 4330TIP3 H119299 1.781 4.240 -3.467 + 4330TIP3 H219300 1.728 4.164 -3.349 + 4331TIP3 OH219301 1.428 4.078 -2.857 + 4331TIP3 H119302 1.434 4.042 -2.766 + 4331TIP3 H219303 1.350 4.032 -2.894 + 4332TIP3 OH219304 2.115 4.051 -2.651 + 4332TIP3 H119305 2.079 4.027 -2.739 + 4332TIP3 H219306 2.209 4.027 -2.662 + 4333TIP3 OH219307 3.128 3.806 -3.997 + 4333TIP3 H119308 3.067 3.784 -4.070 + 4333TIP3 H219309 3.139 3.901 -4.018 + 4334TIP3 OH219310 2.668 4.183 -3.227 + 4334TIP3 H119311 2.576 4.181 -3.258 + 4334TIP3 H219312 2.715 4.133 -3.296 + 4335TIP3 OH219313 1.537 4.085 -4.197 + 4335TIP3 H119314 1.589 4.155 -4.156 + 4335TIP3 H219315 1.446 4.109 -4.171 + 4336TIP3 OH219316 1.549 3.566 -2.888 + 4336TIP3 H119317 1.459 3.590 -2.916 + 4336TIP3 H219318 1.534 3.477 -2.850 + 4337TIP3 OH219319 1.696 -4.394 -4.009 + 4337TIP3 H119320 1.605 -4.358 -4.004 + 4337TIP3 H219321 1.743 -4.316 -4.041 + 4338TIP3 OH219322 2.446 3.549 -3.035 + 4338TIP3 H119323 2.508 3.575 -2.965 + 4338TIP3 H219324 2.398 3.475 -2.994 + 4339TIP3 OH219325 2.507 3.503 -3.921 + 4339TIP3 H119326 2.538 3.552 -3.999 + 4339TIP3 H219327 2.559 3.543 -3.850 + 4340TIP3 OH219328 2.252 3.696 -3.815 + 4340TIP3 H119329 2.332 3.749 -3.798 + 4340TIP3 H219330 2.222 3.677 -3.724 + 4341TIP3 OH219331 2.293 3.792 -2.898 + 4341TIP3 H119332 2.296 3.840 -2.814 + 4341TIP3 H219333 2.340 3.710 -2.876 + 4342TIP3 OH219334 2.314 3.395 -3.725 + 4342TIP3 H119335 2.294 3.463 -3.657 + 4342TIP3 H219336 2.386 3.439 -3.775 + 4343TIP3 OH219337 1.886 3.502 -4.080 + 4343TIP3 H119338 1.877 3.573 -4.015 + 4343TIP3 H219339 1.961 3.452 -4.043 + 4344TIP3 OH219340 2.917 3.585 -2.810 + 4344TIP3 H119341 2.821 3.597 -2.825 + 4344TIP3 H219342 2.942 3.561 -2.901 + 4345TIP3 OH219343 2.768 3.969 -3.415 + 4345TIP3 H119344 2.684 3.923 -3.435 + 4345TIP3 H219345 2.816 3.901 -3.363 + 4346TIP3 OH219346 1.546 3.808 -4.258 + 4346TIP3 H119347 1.558 3.903 -4.240 + 4346TIP3 H219348 1.453 3.806 -4.289 + 4347TIP3 OH219349 1.633 3.303 -3.371 + 4347TIP3 H119350 1.612 3.303 -3.467 + 4347TIP3 H219351 1.596 3.218 -3.341 + 4348TIP3 OH219352 1.480 4.307 -2.566 + 4348TIP3 H119353 1.457 4.212 -2.564 + 4348TIP3 H219354 1.399 4.351 -2.593 + 4349TIP3 OH219355 2.072 4.328 -2.612 + 4349TIP3 H119356 2.072 4.346 -2.708 + 4349TIP3 H219357 2.103 4.236 -2.609 + 4350TIP3 OH219358 2.672 -4.376 -2.837 + 4350TIP3 H119359 2.750 -4.331 -2.872 + 4350TIP3 H219360 2.602 -4.313 -2.860 + 4351TIP3 OH219361 1.536 4.023 -2.592 + 4351TIP3 H119362 1.615 3.966 -2.600 + 4351TIP3 H219363 1.538 4.045 -2.497 + 4352TIP3 OH219364 2.000 4.156 -4.082 + 4352TIP3 H119365 1.927 4.122 -4.029 + 4352TIP3 H219366 2.014 4.083 -4.145 + 4353TIP3 OH219367 1.912 3.934 -2.850 + 4353TIP3 H119368 1.852 4.010 -2.837 + 4353TIP3 H219369 1.972 3.969 -2.918 + 4354TIP3 OH219370 2.106 3.957 -4.269 + 4354TIP3 H119371 2.103 3.947 -4.365 + 4354TIP3 H219372 2.202 3.965 -4.253 + 4355TIP3 OH219373 2.444 4.216 -2.493 + 4355TIP3 H119374 2.526 4.192 -2.539 + 4355TIP3 H219375 2.402 4.131 -2.477 + 4356TIP3 OH219376 1.968 3.664 -2.742 + 4356TIP3 H119377 1.973 3.598 -2.813 + 4356TIP3 H219378 1.946 3.745 -2.791 + 4357TIP3 OH219379 2.000 3.510 -2.997 + 4357TIP3 H119380 2.051 3.563 -3.061 + 4357TIP3 H219381 1.909 3.514 -3.033 + 4358TIP3 OH219382 2.151 4.068 -2.966 + 4358TIP3 H119383 2.234 4.056 -3.014 + 4358TIP3 H219384 2.114 4.148 -3.006 + 4359TIP3 OH219385 2.615 3.850 -2.478 + 4359TIP3 H119386 2.632 3.755 -2.466 + 4359TIP3 H219387 2.706 3.884 -2.487 + 4360TIP3 OH219388 2.708 4.138 -2.640 + 4360TIP3 H119389 2.685 4.209 -2.704 + 4360TIP3 H219390 2.798 4.116 -2.672 + 4361TIP3 OH219391 1.782 3.850 -2.562 + 4361TIP3 H119392 1.732 3.767 -2.564 + 4361TIP3 H219393 1.864 3.825 -2.606 + 4362TIP3 OH219394 2.072 3.243 -2.961 + 4362TIP3 H119395 2.055 3.338 -2.978 + 4362TIP3 H219396 2.002 3.202 -3.015 + 4363TIP3 OH219397 2.199 3.702 -2.584 + 4363TIP3 H119398 2.164 3.681 -2.495 + 4363TIP3 H219399 2.120 3.682 -2.638 + 4364TIP3 OH219400 2.452 3.608 -2.695 + 4364TIP3 H119401 2.364 3.612 -2.654 + 4364TIP3 H219402 2.498 3.543 -2.638 + 4365TIP3 OH219403 2.638 3.454 -2.523 + 4365TIP3 H119404 2.622 3.359 -2.509 + 4365TIP3 H219405 2.618 3.494 -2.437 + 4366TIP3 OH219406 1.655 3.594 -2.578 + 4366TIP3 H119407 1.646 3.525 -2.645 + 4366TIP3 H219408 1.631 3.546 -2.497 + 4367TIP3 OH219409 2.056 3.192 -2.680 + 4367TIP3 H119410 2.115 3.115 -2.675 + 4367TIP3 H219411 2.053 3.207 -2.776 + 4368TIP3 OH219412 2.151 3.379 -2.495 + 4368TIP3 H119413 2.120 3.319 -2.566 + 4368TIP3 H219414 2.081 3.447 -2.493 + 4369TIP3 OH219415 3.091 4.363 -3.892 + 4369TIP3 H119416 3.185 4.363 -3.911 + 4369TIP3 H219417 3.075 4.277 -3.851 + 4370TIP3 OH219418 3.127 4.130 -3.732 + 4370TIP3 H119419 3.048 4.086 -3.693 + 4370TIP3 H219420 3.180 4.151 -3.654 + 4371TIP3 OH219421 3.144 4.107 -4.106 + 4371TIP3 H119422 3.081 4.137 -4.173 + 4371TIP3 H219423 3.129 4.172 -4.037 + 4372TIP3 OH219424 2.968 3.849 -4.211 + 4372TIP3 H119425 2.995 3.918 -4.274 + 4372TIP3 H219426 2.996 3.769 -4.257 + 4373TIP3 OH219427 2.900 3.966 -3.657 + 4373TIP3 H119428 2.897 3.870 -3.672 + 4373TIP3 H219429 2.864 3.973 -3.566 + 4374TIP3 OH219430 1.387 4.189 -3.260 + 4374TIP3 H119431 1.395 4.203 -3.355 + 4374TIP3 H219432 1.477 4.160 -3.235 + 4375TIP3 OH219433 2.985 4.161 -2.735 + 4375TIP3 H119434 3.059 4.101 -2.711 + 4375TIP3 H219435 3.028 4.245 -2.760 + 4376TIP3 OH219436 3.127 3.965 -2.616 + 4376TIP3 H119437 3.046 3.914 -2.639 + 4376TIP3 H219438 3.195 3.895 -2.615 + 4377TIP3 OH219439 2.887 3.550 -4.321 + 4377TIP3 H119440 2.951 3.501 -4.267 + 4377TIP3 H219441 2.808 3.493 -4.320 + 4378TIP3 OH219442 2.891 3.710 -3.835 + 4378TIP3 H119443 2.916 3.615 -3.829 + 4378TIP3 H219444 2.973 3.747 -3.873 + 4379TIP3 OH219445 2.919 3.771 -3.290 + 4379TIP3 H119446 3.017 3.776 -3.292 + 4379TIP3 H219447 2.905 3.770 -3.194 + 4380TIP3 OH219448 2.938 3.838 -3.003 + 4380TIP3 H119449 2.851 3.875 -2.982 + 4380TIP3 H219450 2.988 3.917 -3.031 + 4381TIP3 OH219451 1.385 3.716 -2.636 + 4381TIP3 H119452 1.479 3.690 -2.638 + 4381TIP3 H219453 1.341 3.630 -2.633 + 4382TIP3 OH219454 3.192 3.253 -2.478 + 4382TIP3 H119455 3.234 3.184 -2.532 + 4382TIP3 H219456 3.196 3.330 -2.537 + 4383TIP3 OH219457 2.938 3.434 -3.832 + 4383TIP3 H119458 2.961 3.395 -3.746 + 4383TIP3 H219459 2.863 3.378 -3.860 + 4384TIP3 OH219460 1.464 3.547 -3.362 + 4384TIP3 H119461 1.509 3.462 -3.351 + 4384TIP3 H219462 1.531 3.608 -3.324 + 4385TIP3 OH219463 1.320 3.813 -3.250 + 4385TIP3 H119464 1.374 3.812 -3.330 + 4385TIP3 H219465 1.350 3.895 -3.208 + 4386TIP3 OH219466 3.131 3.460 -2.654 + 4386TIP3 H119467 3.042 3.499 -2.651 + 4386TIP3 H219468 3.121 3.403 -2.732 + 4387TIP3 OH219469 3.143 3.476 -4.180 + 4387TIP3 H119470 3.174 3.398 -4.227 + 4387TIP3 H219471 3.227 3.524 -4.164 + 4388TIP3 OH219472 1.367 3.447 -3.853 + 4388TIP3 H119473 1.271 3.451 -3.870 + 4388TIP3 H219474 1.403 3.509 -3.920 + 4389TIP3 OH219475 1.372 3.337 -3.034 + 4389TIP3 H119476 1.300 3.310 -2.976 + 4389TIP3 H219477 1.323 3.391 -3.100 + 4390TIP3 OH219478 3.016 3.280 -2.855 + 4390TIP3 H119479 2.936 3.299 -2.907 + 4390TIP3 H219480 3.039 3.191 -2.887 + 4391TIP3 OH219481 2.360 3.430 -3.409 + 4391TIP3 H119482 2.291 3.362 -3.395 + 4391TIP3 H219483 2.421 3.383 -3.469 + 4392TIP3 OH219484 2.857 3.233 -3.362 + 4392TIP3 H119485 2.933 3.277 -3.405 + 4392TIP3 H219486 2.783 3.262 -3.417 + 4393TIP3 OH219487 3.066 3.339 -3.588 + 4393TIP3 H119488 3.148 3.304 -3.627 + 4393TIP3 H219489 3.095 3.429 -3.566 + 4394TIP3 OH219490 1.597 3.302 -3.653 + 4394TIP3 H119491 1.510 3.290 -3.697 + 4394TIP3 H219492 1.638 3.215 -3.668 + 4395TIP3 OH219493 1.475 3.256 -4.081 + 4395TIP3 H119494 1.532 3.322 -4.127 + 4395TIP3 H219495 1.439 3.310 -4.008 + 4396TIP3 OH219496 2.043 3.282 -3.666 + 4396TIP3 H119497 2.133 3.315 -3.679 + 4396TIP3 H219498 2.039 3.276 -3.570 + 4397TIP3 OH219499 2.601 3.289 -3.524 + 4397TIP3 H119500 2.628 3.274 -3.616 + 4397TIP3 H219501 2.564 3.202 -3.500 + 4398TIP3 OH219502 2.706 3.285 -3.919 + 4398TIP3 H119503 2.628 3.332 -3.952 + 4398TIP3 H219504 2.674 3.193 -3.917 + 4399TIP3 OH219505 1.642 3.427 -4.230 + 4399TIP3 H119506 1.700 3.371 -4.283 + 4399TIP3 H219507 1.706 3.480 -4.181 + 4400TIP3 OH219508 2.153 3.445 -3.959 + 4400TIP3 H119509 2.194 3.394 -3.888 + 4400TIP3 H219510 2.176 3.535 -3.930 + 4401TIP3 OH219511 1.574 3.324 -2.700 + 4401TIP3 H119512 1.536 3.242 -2.665 + 4401TIP3 H219513 1.667 3.312 -2.674 + 4402TIP3 OH219514 1.813 3.263 -2.527 + 4402TIP3 H119515 1.895 3.229 -2.567 + 4402TIP3 H219516 1.779 3.184 -2.484 + 4403TIP3 OH219517 2.626 3.174 -2.510 + 4403TIP3 H119518 2.629 3.133 -2.422 + 4403TIP3 H219519 2.720 3.171 -2.536 + 4404TIP3 OH219520 4.185 4.078 -3.321 + 4404TIP3 H119521 4.254 4.107 -3.259 + 4404TIP3 H219522 4.239 4.075 -3.401 + 4405TIP3 OH219523 3.523 4.082 -3.162 + 4405TIP3 H119524 3.512 4.008 -3.100 + 4405TIP3 H219525 3.582 4.139 -3.111 + 4406TIP3 OH219526 3.280 3.888 -3.758 + 4406TIP3 H119527 3.231 3.972 -3.756 + 4406TIP3 H219528 3.217 3.830 -3.804 + 4407TIP3 OH219529 3.380 4.137 -3.572 + 4407TIP3 H119530 3.374 4.054 -3.522 + 4407TIP3 H219531 3.448 4.112 -3.636 + 4408TIP3 OH219532 3.795 3.622 -3.497 + 4408TIP3 H119533 3.766 3.686 -3.565 + 4408TIP3 H219534 3.757 3.540 -3.534 + 4409TIP3 OH219535 3.414 3.878 -3.453 + 4409TIP3 H119536 3.475 3.825 -3.400 + 4409TIP3 H219537 3.416 3.830 -3.537 + 4410TIP3 OH219538 3.628 3.489 -3.092 + 4410TIP3 H119539 3.576 3.525 -3.165 + 4410TIP3 H219540 3.564 3.498 -3.019 + 4411TIP3 OH219541 3.869 4.264 -3.109 + 4411TIP3 H119542 3.796 4.326 -3.123 + 4411TIP3 H219543 3.944 4.325 -3.115 + 4412TIP3 OH219544 3.592 3.692 -3.313 + 4412TIP3 H119545 3.657 3.742 -3.260 + 4412TIP3 H219546 3.652 3.646 -3.376 + 4413TIP3 OH219547 4.031 3.237 -3.363 + 4413TIP3 H119548 4.010 3.142 -3.371 + 4413TIP3 H219549 3.944 3.273 -3.339 + 4414TIP3 OH219550 4.266 4.122 -3.912 + 4414TIP3 H119551 4.198 4.188 -3.936 + 4414TIP3 H219552 4.332 4.140 -3.979 + 4415TIP3 OH219553 4.291 3.967 -4.195 + 4415TIP3 H119554 4.373 3.967 -4.144 + 4415TIP3 H219555 4.297 3.888 -4.248 + 4416TIP3 OH219556 3.779 4.180 -3.595 + 4416TIP3 H119557 3.750 4.183 -3.689 + 4416TIP3 H219558 3.830 4.099 -3.596 + 4417TIP3 OH219559 3.848 4.061 -3.292 + 4417TIP3 H119560 3.898 4.109 -3.359 + 4417TIP3 H219561 3.842 4.130 -3.222 + 4418TIP3 OH219562 3.596 4.149 -2.887 + 4418TIP3 H119563 3.609 4.211 -2.811 + 4418TIP3 H219564 3.500 4.139 -2.885 + 4419TIP3 OH219565 3.643 4.090 -3.849 + 4419TIP3 H119566 3.628 4.166 -3.910 + 4419TIP3 H219567 3.589 4.021 -3.890 + 4420TIP3 OH219568 3.250 4.310 -2.981 + 4420TIP3 H119569 3.242 4.291 -3.076 + 4420TIP3 H219570 3.275 4.223 -2.945 + 4421TIP3 OH219571 3.759 3.332 -3.310 + 4421TIP3 H119572 3.681 3.331 -3.371 + 4421TIP3 H219573 3.729 3.396 -3.244 + 4422TIP3 OH219574 4.233 3.283 -2.864 + 4422TIP3 H119575 4.246 3.212 -2.799 + 4422TIP3 H219576 4.141 3.265 -2.893 + 4423TIP3 OH219577 4.207 3.573 -4.214 + 4423TIP3 H119578 4.162 3.538 -4.136 + 4423TIP3 H219579 4.230 3.491 -4.260 + 4424TIP3 OH219580 3.780 3.825 -3.152 + 4424TIP3 H119581 3.718 3.829 -3.076 + 4424TIP3 H219582 3.784 3.918 -3.181 + 4425TIP3 OH219583 3.799 3.857 -3.645 + 4425TIP3 H119584 3.702 3.857 -3.659 + 4425TIP3 H219585 3.828 3.838 -3.737 + 4426TIP3 OH219586 4.263 3.875 -3.715 + 4426TIP3 H119587 4.266 3.963 -3.757 + 4426TIP3 H219588 4.357 3.852 -3.706 + 4427TIP3 OH219589 4.254 3.922 -2.598 + 4427TIP3 H119590 4.198 3.842 -2.601 + 4427TIP3 H219591 4.340 3.882 -2.619 + 4428TIP3 OH219592 3.521 3.842 -2.969 + 4428TIP3 H119593 3.540 3.876 -2.881 + 4428TIP3 H219594 3.482 3.755 -2.948 + 4429TIP3 OH219595 3.888 3.578 -4.323 + 4429TIP3 H119596 3.862 3.560 -4.231 + 4429TIP3 H219597 3.815 3.637 -4.351 + 4430TIP3 OH219598 3.213 3.596 -3.588 + 4430TIP3 H119599 3.277 3.569 -3.520 + 4430TIP3 H219600 3.248 3.553 -3.668 + 4431TIP3 OH219601 3.355 3.631 -4.044 + 4431TIP3 H119602 3.414 3.683 -4.103 + 4431TIP3 H219603 3.290 3.698 -4.017 + 4432TIP3 OH219604 4.349 3.962 -3.027 + 4432TIP3 H119605 4.371 3.898 -3.098 + 4432TIP3 H219606 4.274 3.916 -2.986 + 4433TIP3 OH219607 3.526 3.722 -3.689 + 4433TIP3 H119608 3.439 3.738 -3.730 + 4433TIP3 H219609 3.551 3.636 -3.728 + 4434TIP3 OH219610 3.868 3.776 -3.909 + 4434TIP3 H119611 3.963 3.758 -3.919 + 4434TIP3 H219612 3.842 3.811 -3.996 + 4435TIP3 OH219613 3.731 3.868 -4.156 + 4435TIP3 H119614 3.670 3.818 -4.213 + 4435TIP3 H219615 3.804 3.889 -4.216 + 4436TIP3 OH219616 3.607 4.314 -2.676 + 4436TIP3 H119617 3.666 4.363 -2.616 + 4436TIP3 H219618 3.528 4.305 -2.618 + 4437TIP3 OH219619 3.682 3.482 -3.780 + 4437TIP3 H119620 3.630 3.418 -3.728 + 4437TIP3 H219621 3.766 3.435 -3.789 + 4438TIP3 OH219622 4.039 3.713 -3.179 + 4438TIP3 H119623 3.968 3.758 -3.130 + 4438TIP3 H219624 4.115 3.728 -3.119 + 4439TIP3 OH219625 4.070 4.330 -3.951 + 4439TIP3 H119626 3.995 4.288 -3.998 + 4439TIP3 H219627 4.043 4.325 -3.858 + 4440TIP3 OH219628 3.621 4.255 -3.387 + 4440TIP3 H119629 3.679 4.236 -3.463 + 4440TIP3 H219630 3.605 4.166 -3.352 + 4441TIP3 OH219631 3.310 4.079 -2.854 + 4441TIP3 H119632 3.319 4.039 -2.766 + 4441TIP3 H219633 3.237 4.029 -2.895 + 4442TIP3 OH219634 4.001 4.048 -2.649 + 4442TIP3 H119635 3.970 4.021 -2.737 + 4442TIP3 H219636 4.097 4.032 -2.655 + 4443TIP3 OH219637 3.422 4.086 -4.197 + 4443TIP3 H119638 3.476 4.155 -4.157 + 4443TIP3 H219639 3.332 4.111 -4.171 + 4444TIP3 OH219640 3.435 3.566 -2.888 + 4444TIP3 H119641 3.346 3.590 -2.919 + 4444TIP3 H219642 3.420 3.477 -2.852 + 4445TIP3 OH219643 3.581 -4.393 -4.007 + 4445TIP3 H119644 3.490 -4.357 -4.005 + 4445TIP3 H219645 3.629 -4.318 -4.045 + 4446TIP3 OH219646 4.331 3.593 -2.983 + 4446TIP3 H119647 4.388 3.522 -2.955 + 4446TIP3 H219648 4.276 3.547 -3.048 + 4447TIP3 OH219649 4.118 3.668 -3.803 + 4447TIP3 H119650 4.188 3.736 -3.794 + 4447TIP3 H219651 4.093 3.663 -3.711 + 4448TIP3 OH219652 4.169 3.791 -2.896 + 4448TIP3 H119653 4.186 3.830 -2.810 + 4448TIP3 H219654 4.231 3.716 -2.899 + 4449TIP3 OH219655 4.189 3.392 -3.696 + 4449TIP3 H119656 4.188 3.472 -3.642 + 4449TIP3 H219657 4.268 3.412 -3.750 + 4450TIP3 OH219658 3.775 3.506 -4.086 + 4450TIP3 H119659 3.753 3.564 -4.010 + 4450TIP3 H219660 3.844 3.450 -4.049 + 4451TIP3 OH219661 3.432 3.809 -4.261 + 4451TIP3 H119662 3.444 3.904 -4.241 + 4451TIP3 H219663 3.338 3.806 -4.287 + 4452TIP3 OH219664 3.360 4.306 -2.557 + 4452TIP3 H119665 3.349 4.210 -2.569 + 4452TIP3 H219666 3.284 4.345 -2.603 + 4453TIP3 OH219667 3.956 4.332 -2.610 + 4453TIP3 H119668 3.960 4.346 -2.707 + 4453TIP3 H219669 3.996 4.244 -2.601 + 4454TIP3 OH219670 3.423 4.028 -2.592 + 4454TIP3 H119671 3.500 3.968 -2.601 + 4454TIP3 H219672 3.421 4.042 -2.496 + 4455TIP3 OH219673 3.878 4.159 -4.079 + 4455TIP3 H119674 3.812 4.113 -4.026 + 4455TIP3 H219675 3.903 4.090 -4.143 + 4456TIP3 OH219676 3.799 3.934 -2.855 + 4456TIP3 H119677 3.740 4.009 -2.835 + 4456TIP3 H219678 3.858 3.973 -2.922 + 4457TIP3 OH219679 3.999 3.957 -4.270 + 4457TIP3 H119680 3.987 3.955 -4.366 + 4457TIP3 H219681 4.092 3.983 -4.263 + 4458TIP3 OH219682 4.277 4.197 -2.493 + 4458TIP3 H119683 4.348 4.175 -2.553 + 4458TIP3 H219684 4.252 4.109 -2.463 + 4459TIP3 OH219685 3.858 3.664 -2.740 + 4459TIP3 H119686 3.862 3.599 -2.812 + 4459TIP3 H219687 3.837 3.746 -2.788 + 4460TIP3 OH219688 3.889 3.515 -3.002 + 4460TIP3 H119689 3.934 3.563 -3.073 + 4460TIP3 H219690 3.797 3.510 -3.034 + 4461TIP3 OH219691 4.052 4.060 -2.977 + 4461TIP3 H119692 4.133 4.056 -3.029 + 4461TIP3 H219693 4.021 4.150 -2.994 + 4462TIP3 OH219694 3.667 3.851 -2.566 + 4462TIP3 H119695 3.617 3.767 -2.564 + 4462TIP3 H219696 3.751 3.823 -2.605 + 4463TIP3 OH219697 3.973 3.249 -2.961 + 4463TIP3 H119698 3.947 3.342 -2.977 + 4463TIP3 H219699 3.906 3.202 -3.016 + 4464TIP3 OH219700 4.103 3.694 -2.589 + 4464TIP3 H119701 4.069 3.670 -2.502 + 4464TIP3 H219702 4.027 3.671 -2.645 + 4465TIP3 OH219703 3.540 3.595 -2.579 + 4465TIP3 H119704 3.530 3.524 -2.645 + 4465TIP3 H219705 3.517 3.546 -2.497 + 4466TIP3 OH219706 3.945 3.194 -2.678 + 4466TIP3 H119707 4.005 3.118 -2.674 + 4466TIP3 H219708 3.941 3.208 -2.775 + 4467TIP3 OH219709 4.036 3.375 -2.485 + 4467TIP3 H119710 4.008 3.319 -2.560 + 4467TIP3 H219711 3.971 3.447 -2.488 + 4468TIP3 OH219712 3.274 4.187 -3.259 + 4468TIP3 H119713 3.281 4.200 -3.355 + 4468TIP3 H219714 3.365 4.160 -3.236 + 4469TIP3 OH219715 3.271 3.717 -2.634 + 4469TIP3 H119716 3.364 3.689 -2.638 + 4469TIP3 H219717 3.226 3.631 -2.633 + 4470TIP3 OH219718 3.352 3.529 -3.307 + 4470TIP3 H119719 3.390 3.454 -3.358 + 4470TIP3 H219720 3.425 3.593 -3.316 + 4471TIP3 OH219721 3.201 3.818 -3.253 + 4471TIP3 H119722 3.260 3.809 -3.330 + 4471TIP3 H219723 3.238 3.896 -3.210 + 4472TIP3 OH219724 3.243 3.465 -3.841 + 4472TIP3 H119725 3.152 3.454 -3.874 + 4472TIP3 H219726 3.289 3.506 -3.916 + 4473TIP3 OH219727 3.258 3.338 -3.026 + 4473TIP3 H119728 3.180 3.311 -2.976 + 4473TIP3 H219729 3.219 3.386 -3.101 + 4474TIP3 OH219730 4.252 3.407 -3.406 + 4474TIP3 H119731 4.172 3.353 -3.393 + 4474TIP3 H219732 4.295 3.362 -3.480 + 4475TIP3 OH219733 3.349 3.263 -4.090 + 4475TIP3 H119734 3.416 3.324 -4.127 + 4475TIP3 H219735 3.334 3.300 -4.002 + 4476TIP3 OH219736 3.930 3.293 -3.668 + 4476TIP3 H119737 4.026 3.311 -3.671 + 4476TIP3 H219738 3.917 3.276 -3.574 + 4477TIP3 OH219739 3.527 3.429 -4.233 + 4477TIP3 H119740 3.586 3.370 -4.283 + 4477TIP3 H219741 3.592 3.483 -4.184 + 4478TIP3 OH219742 4.062 3.446 -3.965 + 4478TIP3 H119743 4.065 3.388 -3.888 + 4478TIP3 H219744 4.061 3.534 -3.923 + 4479TIP3 OH219745 3.459 3.326 -2.696 + 4479TIP3 H119746 3.420 3.243 -2.664 + 4479TIP3 H219747 3.553 3.311 -2.674 + 4480TIP3 OH219748 3.700 3.264 -2.526 + 4480TIP3 H119749 3.782 3.228 -2.565 + 4480TIP3 H219750 3.664 3.184 -2.484 + 4481TIP3 OH219751 -3.161 -3.368 -1.741 + 4481TIP3 H119752 -3.159 -3.272 -1.728 + 4481TIP3 H219753 -3.237 -3.377 -1.801 + 4482TIP3 OH219754 -3.277 -3.422 -1.435 + 4482TIP3 H119755 -3.276 -3.477 -1.355 + 4482TIP3 H219756 -3.300 -3.486 -1.503 + 4483TIP3 OH219757 -2.913 -3.148 -1.603 + 4483TIP3 H119758 -2.944 -3.217 -1.543 + 4483TIP3 H219759 -2.869 -3.088 -1.540 + 4484TIP3 OH219760 -3.959 -3.003 -1.422 + 4484TIP3 H119761 -3.984 -3.095 -1.439 + 4484TIP3 H219762 -3.865 -3.014 -1.400 + 4485TIP3 OH219763 -4.199 -3.570 -1.855 + 4485TIP3 H119764 -4.260 -3.495 -1.861 + 4485TIP3 H219765 -4.259 -3.645 -1.845 + 4486TIP3 OH219766 -3.203 -2.613 -1.545 + 4486TIP3 H119767 -3.144 -2.682 -1.579 + 4486TIP3 H219768 -3.227 -2.649 -1.459 + 4487TIP3 OH219769 -3.427 -3.172 -1.378 + 4487TIP3 H119770 -3.392 -3.244 -1.434 + 4487TIP3 H219771 -3.345 -3.155 -1.326 + 4488TIP3 OH219772 -2.570 -4.018 -1.320 + 4488TIP3 H119773 -2.537 -3.971 -1.242 + 4488TIP3 H219774 -2.506 -3.987 -1.387 + 4489TIP3 OH219775 -3.099 -3.741 -1.326 + 4489TIP3 H119776 -3.077 -3.835 -1.325 + 4489TIP3 H219777 -3.105 -3.724 -1.421 + 4490TIP3 OH219778 -3.804 -3.941 -1.614 + 4490TIP3 H119779 -3.784 -3.857 -1.660 + 4490TIP3 H219780 -3.833 -3.996 -1.689 + 4491TIP3 OH219781 -3.011 -3.922 -1.784 + 4491TIP3 H119782 -2.950 -3.964 -1.720 + 4491TIP3 H219783 -2.947 -3.877 -1.842 + 4492TIP3 OH219784 -4.136 -3.626 -1.544 + 4492TIP3 H119785 -4.080 -3.697 -1.505 + 4492TIP3 H219786 -4.132 -3.652 -1.638 + 4493TIP3 OH219787 -3.603 -3.526 -1.611 + 4493TIP3 H119788 -3.526 -3.576 -1.579 + 4493TIP3 H219789 -3.646 -3.593 -1.669 + 4494TIP3 OH219790 -2.478 -3.851 -1.058 + 4494TIP3 H119791 -2.552 -3.796 -1.090 + 4494TIP3 H219792 -2.513 -3.886 -0.976 + 4495TIP3 OH219793 -3.916 -4.046 -1.202 + 4495TIP3 H119794 -3.959 -4.005 -1.278 + 4495TIP3 H219795 -3.985 -4.033 -1.134 + 4496TIP3 OH219796 -3.172 -3.084 -1.864 + 4496TIP3 H119797 -3.201 -3.102 -1.953 + 4496TIP3 H219798 -3.214 -2.999 -1.845 + 4497TIP3 OH219799 -3.627 -3.271 -1.192 + 4497TIP3 H119800 -3.698 -3.209 -1.166 + 4497TIP3 H219801 -3.562 -3.211 -1.234 + 4498TIP3 OH219802 -2.824 -4.014 -1.581 + 4498TIP3 H119803 -2.872 -4.059 -1.510 + 4498TIP3 H219804 -2.771 -3.950 -1.530 + 4499TIP3 OH219805 -3.967 -3.836 -1.419 + 4499TIP3 H119806 -3.899 -3.789 -1.366 + 4499TIP3 H219807 -3.910 -3.879 -1.486 + 4500TIP3 OH219808 -3.826 -3.081 -1.122 + 4500TIP3 H119809 -3.829 -2.987 -1.148 + 4500TIP3 H219810 -3.914 -3.090 -1.079 + 4501TIP3 OH219811 -4.185 -3.122 -2.024 + 4501TIP3 H119812 -4.263 -3.102 -2.078 + 4501TIP3 H219813 -4.189 -3.054 -1.954 + 4502TIP3 OH219814 -2.864 -2.983 -1.340 + 4502TIP3 H119815 -2.950 -2.940 -1.355 + 4502TIP3 H219816 -2.803 -2.925 -1.389 + 4503TIP3 OH219817 -2.808 -4.111 -1.181 + 4503TIP3 H119818 -2.888 -4.077 -1.224 + 4503TIP3 H219819 -2.741 -4.096 -1.250 + 4504TIP3 OH219820 -3.496 4.382 -1.473 + 4504TIP3 H119821 -3.501 4.285 -1.469 + 4504TIP3 H219822 -3.586 4.411 -1.448 + 4505TIP3 OH219823 -3.023 -2.772 -1.700 + 4505TIP3 H119824 -2.974 -2.853 -1.725 + 4505TIP3 H219825 -2.952 -2.705 -1.704 + 4506TIP3 OH219826 -2.876 -2.986 -1.838 + 4506TIP3 H119827 -2.930 -3.037 -1.900 + 4506TIP3 H219828 -2.874 -3.047 -1.762 + 4507TIP3 OH219829 -2.726 -3.105 -0.986 + 4507TIP3 H119830 -2.727 -3.167 -1.061 + 4507TIP3 H219831 -2.709 -3.020 -1.031 + 4508TIP3 OH219832 -3.297 -3.416 -2.016 + 4508TIP3 H119833 -3.361 -3.353 -2.054 + 4508TIP3 H219834 -3.223 -3.409 -2.079 + 4509TIP3 OH219835 -3.267 -3.595 -2.311 + 4509TIP3 H119836 -3.199 -3.565 -2.249 + 4509TIP3 H219837 -3.214 -3.653 -2.368 + 4510TIP3 OH219838 -2.547 -3.491 -1.193 + 4510TIP3 H119839 -2.614 -3.420 -1.186 + 4510TIP3 H219840 -2.495 -3.456 -1.269 + 4511TIP3 OH219841 -2.945 -3.417 -1.908 + 4511TIP3 H119842 -3.011 -3.393 -1.839 + 4511TIP3 H219843 -2.882 -3.469 -1.855 + 4512TIP3 OH219844 -2.961 -3.562 -1.025 + 4512TIP3 H119845 -2.954 -3.482 -0.970 + 4512TIP3 H219846 -3.022 -3.528 -1.093 + 4513TIP3 OH219847 -3.788 -3.334 -1.725 + 4513TIP3 H119848 -3.819 -3.378 -1.807 + 4513TIP3 H219849 -3.722 -3.398 -1.693 + 4514TIP3 OH219850 -3.651 -3.001 -1.455 + 4514TIP3 H119851 -3.655 -3.035 -1.546 + 4514TIP3 H219852 -3.569 -3.044 -1.422 + 4515TIP3 OH219853 -3.755 -3.448 -1.382 + 4515TIP3 H119854 -3.690 -3.458 -1.454 + 4515TIP3 H219855 -3.706 -3.394 -1.317 + 4516TIP3 OH219856 -3.154 -2.897 -1.323 + 4516TIP3 H119857 -3.132 -2.835 -1.251 + 4516TIP3 H219858 -3.155 -2.984 -1.278 + 4517TIP3 OH219859 -3.643 -3.026 -0.897 + 4517TIP3 H119860 -3.693 -2.959 -0.848 + 4517TIP3 H219861 -3.706 -3.050 -0.967 + 4518TIP3 OH219862 -3.049 -3.471 -2.162 + 4518TIP3 H119863 -3.002 -3.443 -2.080 + 4518TIP3 H219864 -2.999 -3.419 -2.230 + 4519TIP3 OH219865 -3.964 -3.383 -1.005 + 4519TIP3 H119866 -3.953 -3.329 -0.924 + 4519TIP3 H219867 -4.061 -3.395 -1.008 + 4520TIP3 OH219868 -3.307 -2.811 -1.805 + 4520TIP3 H119869 -3.252 -2.783 -1.730 + 4520TIP3 H219870 -3.352 -2.729 -1.831 + 4521TIP3 OH219871 -3.836 -2.808 -0.814 + 4521TIP3 H119872 -3.843 -2.803 -0.911 + 4521TIP3 H219873 -3.927 -2.826 -0.785 + 4522TIP3 OH219874 -2.731 -4.320 -2.241 + 4522TIP3 H119875 -2.770 -4.324 -2.152 + 4522TIP3 H219876 -2.651 -4.270 -2.221 + 4523TIP3 OH219877 -3.885 -3.463 -1.981 + 4523TIP3 H119878 -3.914 -3.386 -2.032 + 4523TIP3 H219879 -3.961 -3.522 -1.988 + 4524TIP3 OH219880 -2.566 -2.880 -2.363 + 4524TIP3 H119881 -2.550 -2.788 -2.335 + 4524TIP3 H219882 -2.480 -2.922 -2.341 + 4525TIP3 OH219883 -4.262 -3.210 -1.144 + 4525TIP3 H119884 -4.343 -3.198 -1.193 + 4525TIP3 H219885 -4.297 -3.254 -1.064 + 4526TIP3 OH219886 -4.286 -2.920 -1.415 + 4526TIP3 H119887 -4.191 -2.935 -1.407 + 4526TIP3 H219888 -4.301 -2.850 -1.350 + 4527TIP3 OH219889 -2.440 -2.838 -0.830 + 4527TIP3 H119890 -2.448 -2.930 -0.859 + 4527TIP3 H219891 -2.532 -2.817 -0.805 + 4528TIP3 OH219892 -3.378 -2.920 -0.954 + 4528TIP3 H119893 -3.369 -2.837 -0.902 + 4528TIP3 H219894 -3.468 -2.949 -0.930 + 4529TIP3 OH219895 -3.352 -2.537 -1.957 + 4529TIP3 H119896 -3.347 -2.528 -2.054 + 4529TIP3 H219897 -3.342 -2.445 -1.927 + 4530TIP3 OH219898 -3.976 -2.625 -1.794 + 4530TIP3 H119899 -3.953 -2.666 -1.709 + 4530TIP3 H219900 -4.057 -2.675 -1.814 + 4531TIP3 OH219901 -3.019 -2.591 -2.241 + 4531TIP3 H119902 -2.962 -2.657 -2.286 + 4531TIP3 H219903 -3.024 -2.629 -2.151 + 4532TIP3 OH219904 -3.079 -2.654 -1.963 + 4532TIP3 H119905 -3.173 -2.640 -1.943 + 4532TIP3 H219906 -3.058 -2.722 -1.896 + 4533TIP3 OH219907 -2.764 -3.710 -0.794 + 4533TIP3 H119908 -2.812 -3.668 -0.867 + 4533TIP3 H219909 -2.756 -3.802 -0.825 + 4534TIP3 OH219910 -4.071 -3.042 -0.975 + 4534TIP3 H119911 -4.037 -3.097 -0.903 + 4534TIP3 H219912 -4.141 -3.097 -1.015 + 4535TIP3 OH219913 -3.753 -4.222 -1.387 + 4535TIP3 H119914 -3.839 -4.231 -1.431 + 4535TIP3 H219915 -3.765 -4.136 -1.344 + 4536TIP3 OH219916 -3.290 -4.262 -1.031 + 4536TIP3 H119917 -3.270 -4.309 -0.950 + 4536TIP3 H219918 -3.385 -4.278 -1.040 + 4537TIP3 OH219919 -2.995 -3.864 -0.991 + 4537TIP3 H119920 -3.051 -3.874 -0.912 + 4537TIP3 H219921 -2.997 -3.768 -1.007 + 4538TIP3 OH219922 -2.895 -3.363 -2.362 + 4538TIP3 H119923 -2.913 -3.380 -2.457 + 4538TIP3 H219924 -2.801 -3.337 -2.366 + 4539TIP3 OH219925 -3.329 -3.993 -2.316 + 4539TIP3 H119926 -3.383 -4.004 -2.235 + 4539TIP3 H219927 -3.378 -4.054 -2.375 + 4540TIP3 OH219928 -3.767 -3.718 -1.263 + 4540TIP3 H119929 -3.819 -3.704 -1.182 + 4540TIP3 H219930 -3.757 -3.627 -1.295 + 4541TIP3 OH219931 -3.769 -3.710 -1.772 + 4541TIP3 H119932 -3.864 -3.717 -1.791 + 4541TIP3 H219933 -3.732 -3.726 -1.861 + 4542TIP3 OH219934 -3.207 -3.652 -1.898 + 4542TIP3 H119935 -3.247 -3.569 -1.930 + 4542TIP3 H219936 -3.138 -3.667 -1.965 + 4543TIP3 OH219937 -3.288 -3.632 -0.763 + 4543TIP3 H119938 -3.338 -3.707 -0.725 + 4543TIP3 H219939 -3.201 -3.642 -0.721 + 4544TIP3 OH219940 -3.123 -3.712 -1.618 + 4544TIP3 H119941 -3.150 -3.653 -1.691 + 4544TIP3 H219942 -3.101 -3.792 -1.669 + 4545TIP3 OH219943 -4.045 -3.685 -1.097 + 4545TIP3 H119944 -3.991 -3.647 -1.027 + 4545TIP3 H219945 -4.053 -3.778 -1.071 + 4546TIP3 OH219946 -3.690 -3.940 -2.420 + 4546TIP3 H119947 -3.723 -3.978 -2.337 + 4546TIP3 H219948 -3.769 -3.928 -2.473 + 4547TIP3 OH219949 -4.321 -3.928 -1.709 + 4547TIP3 H119950 -4.300 -3.964 -1.620 + 4547TIP3 H219951 -4.302 -4.002 -1.766 + 4548TIP3 OH219952 -4.213 -3.877 -2.124 + 4548TIP3 H119953 -4.155 -3.861 -2.201 + 4548TIP3 H219954 -4.300 -3.864 -2.164 + 4549TIP3 OH219955 -3.217 -3.545 -1.175 + 4549TIP3 H119956 -3.169 -3.616 -1.223 + 4549TIP3 H219957 -3.240 -3.590 -1.093 + 4550TIP3 OH219958 -3.490 -3.941 -1.675 + 4550TIP3 H119959 -3.583 -3.961 -1.653 + 4550TIP3 H219960 -3.445 -3.971 -1.594 + 4551TIP3 OH219961 -4.032 -3.826 -1.811 + 4551TIP3 H119962 -4.117 -3.821 -1.856 + 4551TIP3 H219963 -3.997 -3.911 -1.842 + 4552TIP3 OH219964 -3.672 -3.791 -2.035 + 4552TIP3 H119965 -3.575 -3.786 -2.029 + 4552TIP3 H219966 -3.694 -3.730 -2.106 + 4553TIP3 OH219967 -3.056 -4.033 -1.370 + 4553TIP3 H119968 -3.120 -4.035 -1.296 + 4553TIP3 H219969 -3.114 -4.063 -1.442 + 4554TIP3 OH219970 -3.826 -3.668 -2.261 + 4554TIP3 H119971 -3.882 -3.700 -2.334 + 4554TIP3 H219972 -3.743 -3.647 -2.307 + 4555TIP3 OH219973 -2.752 -2.455 -0.704 + 4555TIP3 H119974 -2.727 -2.412 -0.787 + 4555TIP3 H219975 -2.682 -2.425 -0.644 + 4556TIP3 OH219976 -3.952 -3.200 -0.766 + 4556TIP3 H119977 -3.889 -3.196 -0.691 + 4556TIP3 H219978 -4.036 -3.188 -0.716 + 4557TIP3 OH219979 -3.390 -3.694 -1.490 + 4557TIP3 H119980 -3.316 -3.734 -1.537 + 4557TIP3 H219981 -3.404 -3.756 -1.416 + 4558TIP3 OH219982 -3.880 -4.061 -1.866 + 4558TIP3 H119983 -3.921 -4.148 -1.853 + 4558TIP3 H219984 -3.794 -4.084 -1.903 + 4559TIP3 OH219985 -3.493 -3.851 -1.262 + 4559TIP3 H119986 -3.567 -3.789 -1.263 + 4559TIP3 H219987 -3.441 -3.823 -1.184 + 4560TIP3 OH219988 -3.479 -3.208 -2.076 + 4560TIP3 H119989 -3.555 -3.260 -2.110 + 4560TIP3 H219990 -3.497 -3.204 -1.979 + 4561TIP3 OH219991 -2.741 -3.282 -1.215 + 4561TIP3 H119992 -2.697 -3.227 -1.281 + 4561TIP3 H219993 -2.829 -3.292 -1.255 + 4562TIP3 OH219994 -3.061 -3.931 -2.313 + 4562TIP3 H119995 -3.159 -3.938 -2.310 + 4562TIP3 H219996 -3.041 -3.863 -2.246 + 4563TIP3 OH219997 -3.320 -3.212 -0.942 + 4563TIP3 H119998 -3.341 -3.238 -0.852 + 4563TIP3 H219999 -3.342 -3.117 -0.943 + 4564TIP3 OH220000 -2.996 -3.749 -2.099 + 4564TIP3 H120001 -2.910 -3.763 -2.054 + 4564TIP3 H220002 -2.985 -3.659 -2.135 + 4565TIP3 OH220003 -3.985 -3.314 -1.485 + 4565TIP3 H120004 -3.945 -3.288 -1.570 + 4565TIP3 H220005 -3.909 -3.363 -1.446 + 4566TIP3 OH220006 -3.238 -3.073 -2.183 + 4566TIP3 H120007 -3.263 -2.987 -2.144 + 4566TIP3 H220008 -3.313 -3.128 -2.155 + 4567TIP3 OH220009 -4.243 -3.431 -0.941 + 4567TIP3 H120010 -4.227 -3.491 -0.866 + 4567TIP3 H220011 -4.295 -3.486 -1.002 + 4568TIP3 OH220012 -3.542 -3.496 -0.772 + 4568TIP3 H120013 -3.567 -3.515 -0.864 + 4568TIP3 H220014 -3.448 -3.521 -0.774 + 4569TIP3 OH220015 -3.089 -2.955 -0.995 + 4569TIP3 H120016 -3.185 -2.940 -1.002 + 4569TIP3 H220017 -3.069 -2.923 -0.905 + 4570TIP3 OH220018 -2.534 -3.746 -2.118 + 4570TIP3 H120019 -2.591 -3.764 -2.196 + 4570TIP3 H220020 -2.522 -3.650 -2.131 + 4571TIP3 OH220021 -2.490 -3.144 -0.838 + 4571TIP3 H120022 -2.583 -3.118 -0.857 + 4571TIP3 H220023 -2.457 -3.158 -0.929 + 4572TIP3 OH220024 -2.724 -2.888 -2.117 + 4572TIP3 H120025 -2.737 -2.958 -2.052 + 4572TIP3 H220026 -2.656 -2.924 -2.175 + 4573TIP3 OH220027 -2.987 -3.352 -1.367 + 4573TIP3 H120028 -3.080 -3.365 -1.393 + 4573TIP3 H220029 -2.943 -3.422 -1.418 + 4574TIP3 OH220030 -3.729 -2.941 -1.764 + 4574TIP3 H120031 -3.684 -2.857 -1.778 + 4574TIP3 H220032 -3.819 -2.920 -1.793 + 4575TIP3 OH220033 -4.155 -3.447 -2.289 + 4575TIP3 H120034 -4.081 -3.392 -2.256 + 4575TIP3 H220035 -4.227 -3.384 -2.282 + 4576TIP3 OH220036 -3.545 -3.174 -1.806 + 4576TIP3 H120037 -3.569 -3.082 -1.790 + 4576TIP3 H220038 -3.616 -3.222 -1.761 + 4577TIP3 OH220039 -3.527 -2.746 -1.169 + 4577TIP3 H120040 -3.470 -2.673 -1.198 + 4577TIP3 H220041 -3.464 -2.798 -1.116 + 4578TIP3 OH220042 -3.682 -2.652 -1.845 + 4578TIP3 H120043 -3.777 -2.636 -1.838 + 4578TIP3 H220044 -3.646 -2.564 -1.821 + 4579TIP3 OH220045 -3.187 -3.174 -1.215 + 4579TIP3 H120046 -3.211 -3.199 -1.124 + 4579TIP3 H220047 -3.109 -3.230 -1.232 + 4580TIP3 OH220048 -2.971 -3.043 -2.322 + 4580TIP3 H120049 -2.925 -3.084 -2.246 + 4580TIP3 H220050 -3.063 -3.057 -2.293 + 4581TIP3 OH220051 -2.898 -2.712 -0.968 + 4581TIP3 H120052 -2.970 -2.757 -1.017 + 4581TIP3 H220053 -2.878 -2.637 -1.027 + 4582TIP3 OH220054 -2.496 -2.615 -2.268 + 4582TIP3 H120055 -2.426 -2.550 -2.286 + 4582TIP3 H220056 -2.572 -2.554 -2.263 + 4583TIP3 OH220057 -4.103 -3.956 -1.012 + 4583TIP3 H120058 -4.191 -3.916 -1.006 + 4583TIP3 H220059 -4.117 -4.042 -0.965 + 4584TIP3 OH220060 -2.874 -3.182 -2.083 + 4584TIP3 H120061 -2.898 -3.254 -2.021 + 4584TIP3 H220062 -2.777 -3.181 -2.073 + 4585TIP3 OH220063 -4.129 -2.801 -1.160 + 4585TIP3 H120064 -4.103 -2.893 -1.147 + 4585TIP3 H220065 -4.097 -2.762 -1.077 + 4586TIP3 OH220066 -3.546 -2.937 -2.464 + 4586TIP3 H120067 -3.514 -3.016 -2.512 + 4586TIP3 H220068 -3.586 -2.977 -2.385 + 4587TIP3 OH220069 -3.663 -2.986 -2.190 + 4587TIP3 H120070 -3.609 -3.038 -2.129 + 4587TIP3 H220071 -3.647 -2.894 -2.159 + 4588TIP3 OH220072 -3.989 -3.243 -2.159 + 4588TIP3 H120073 -4.057 -3.202 -2.101 + 4588TIP3 H220074 -3.937 -3.164 -2.181 + 4589TIP3 OH220075 -3.217 -4.007 -1.140 + 4589TIP3 H120076 -3.152 -3.980 -1.074 + 4589TIP3 H220077 -3.250 -4.092 -1.106 + 4590TIP3 OH220078 -3.136 -4.056 -2.026 + 4590TIP3 H120079 -3.128 -3.996 -2.102 + 4590TIP3 H220080 -3.099 -4.002 -1.954 + 4591TIP3 OH220081 -3.368 -2.825 -2.130 + 4591TIP3 H120082 -3.447 -2.772 -2.110 + 4591TIP3 H220083 -3.327 -2.773 -2.200 + 4592TIP3 OH220084 -3.403 -3.852 -1.927 + 4592TIP3 H120085 -3.329 -3.789 -1.914 + 4592TIP3 H220086 -3.432 -3.867 -1.835 + 4593TIP3 OH220087 -3.372 -3.762 -1.013 + 4593TIP3 H120088 -3.360 -3.710 -0.931 + 4593TIP3 H220089 -3.313 -3.837 -0.998 + 4594TIP3 OH220090 -3.332 -4.174 -1.828 + 4594TIP3 H120091 -3.364 -4.099 -1.774 + 4594TIP3 H220092 -3.275 -4.128 -1.893 + 4595TIP3 OH220093 -3.647 -2.714 -2.129 + 4595TIP3 H120094 -3.651 -2.633 -2.184 + 4595TIP3 H220095 -3.658 -2.680 -2.039 + 4596TIP3 OH220096 -3.776 -4.050 -2.175 + 4596TIP3 H120097 -3.771 -3.967 -2.124 + 4596TIP3 H220098 -3.688 -4.088 -2.153 + 4597TIP3 OH220099 -2.732 -3.963 -0.932 + 4597TIP3 H120100 -2.828 -3.953 -0.943 + 4597TIP3 H220101 -2.709 -3.987 -1.023 + 4598TIP3 OH220102 -2.890 -3.574 -1.522 + 4598TIP3 H120103 -2.971 -3.621 -1.550 + 4598TIP3 H220104 -2.840 -3.645 -1.476 + 4599TIP3 OH220105 -3.932 -2.959 -2.275 + 4599TIP3 H120106 -3.857 -2.914 -2.234 + 4599TIP3 H220107 -3.885 -3.014 -2.339 + 4600TIP3 OH220108 -4.119 -3.749 -2.356 + 4600TIP3 H120109 -4.105 -3.654 -2.342 + 4600TIP3 H220110 -4.192 -3.753 -2.419 + 4601TIP3 OH220111 -2.799 -2.680 -1.373 + 4601TIP3 H120112 -2.798 -2.600 -1.429 + 4601TIP3 H220113 -2.705 -2.701 -1.367 + 4602TIP3 OH220114 -4.078 -4.237 -1.465 + 4602TIP3 H120115 -4.058 -4.259 -1.557 + 4602TIP3 H220116 -4.112 -4.322 -1.433 + 4603TIP3 OH220117 -4.138 -2.883 -1.859 + 4603TIP3 H120118 -4.228 -2.846 -1.854 + 4603TIP3 H220119 -4.103 -2.841 -1.939 + 4604TIP3 OH220120 -4.214 -2.604 -0.738 + 4604TIP3 H120121 -4.150 -2.604 -0.664 + 4604TIP3 H220122 -4.215 -2.701 -0.752 + 4605TIP3 OH220123 -3.726 -2.691 -0.565 + 4605TIP3 H120124 -3.657 -2.755 -0.543 + 4605TIP3 H220125 -3.750 -2.718 -0.655 + 4606TIP3 OH220126 -3.322 -2.765 -2.415 + 4606TIP3 H120127 -3.398 -2.827 -2.423 + 4606TIP3 H220128 -3.251 -2.821 -2.451 + 4607TIP3 OH220129 -3.084 -2.863 -0.704 + 4607TIP3 H120130 -3.117 -2.947 -0.668 + 4607TIP3 H220131 -3.011 -2.842 -0.643 + 4608TIP3 OH220132 -2.861 -2.777 -2.405 + 4608TIP3 H120133 -2.843 -2.854 -2.347 + 4608TIP3 H220134 -2.778 -2.773 -2.457 + 4609TIP3 OH220135 -4.199 -3.200 -0.676 + 4609TIP3 H120136 -4.189 -3.289 -0.711 + 4609TIP3 H220137 -4.287 -3.174 -0.706 + 4610TIP3 OH220138 -3.781 -3.195 -2.429 + 4610TIP3 H120139 -3.761 -3.252 -2.353 + 4610TIP3 H220140 -3.695 -3.195 -2.475 + 4611TIP3 OH220141 -3.541 -3.217 -0.696 + 4611TIP3 H120142 -3.568 -3.182 -0.783 + 4611TIP3 H220143 -3.532 -3.313 -0.712 + 4612TIP3 OH220144 -3.259 -3.061 -2.468 + 4612TIP3 H120145 -3.259 -3.064 -2.371 + 4612TIP3 H220146 -3.261 -3.157 -2.489 + 4613TIP3 OH220147 -3.000 -3.253 -0.959 + 4613TIP3 H120148 -2.920 -3.201 -0.978 + 4613TIP3 H220149 -3.067 -3.182 -0.962 + 4614TIP3 OH220150 -4.136 -3.528 -0.701 + 4614TIP3 H120151 -4.057 -3.584 -0.714 + 4614TIP3 H220152 -4.123 -3.499 -0.610 + 4615TIP3 OH220153 -3.675 -3.383 -2.197 + 4615TIP3 H120154 -3.733 -3.435 -2.139 + 4615TIP3 H220155 -3.642 -3.452 -2.259 + 4616TIP3 OH220156 -3.761 -3.610 -0.982 + 4616TIP3 H120157 -3.803 -3.530 -0.947 + 4616TIP3 H220158 -3.688 -3.572 -1.033 + 4617TIP3 OH220159 -3.576 -3.583 -2.370 + 4617TIP3 H120160 -3.578 -3.574 -2.467 + 4617TIP3 H220161 -3.480 -3.588 -2.353 + 4618TIP3 OH220162 -3.220 -3.338 -0.616 + 4618TIP3 H120163 -3.129 -3.355 -0.646 + 4618TIP3 H220164 -3.242 -3.422 -0.573 + 4619TIP3 OH220165 -2.625 -3.332 -2.438 + 4619TIP3 H120166 -2.636 -3.373 -2.525 + 4619TIP3 H220167 -2.635 -3.237 -2.461 + 4620TIP3 OH220168 -3.694 -3.882 -0.859 + 4620TIP3 H120169 -3.681 -3.946 -0.932 + 4620TIP3 H220170 -3.712 -3.800 -0.909 + 4621TIP3 OH220171 -3.652 -4.038 -1.117 + 4621TIP3 H120172 -3.599 -3.982 -1.178 + 4621TIP3 H220173 -3.743 -4.026 -1.152 + 4622TIP3 OH220174 -3.507 -3.490 -1.071 + 4622TIP3 H120175 -3.421 -3.499 -1.114 + 4622TIP3 H220176 -3.533 -3.401 -1.101 + 4623TIP3 OH220177 -3.046 -3.693 -0.593 + 4623TIP3 H120178 -3.023 -3.786 -0.578 + 4623TIP3 H220179 -2.958 -3.652 -0.598 + 4624TIP3 OH220180 -2.948 -3.415 -0.745 + 4624TIP3 H120181 -2.981 -3.353 -0.813 + 4624TIP3 H220182 -2.857 -3.428 -0.779 + 4625TIP3 OH220183 -3.879 -3.690 -0.681 + 4625TIP3 H120184 -3.930 -3.773 -0.679 + 4625TIP3 H220185 -3.795 -3.720 -0.720 + 4626TIP3 OH220186 -3.607 -4.277 -0.994 + 4626TIP3 H120187 -3.591 -4.188 -1.030 + 4626TIP3 H220188 -3.699 -4.287 -1.019 + 4627TIP3 OH220189 -3.457 -3.844 -0.699 + 4627TIP3 H120190 -3.487 -3.871 -0.611 + 4627TIP3 H220191 -3.538 -3.864 -0.751 + 4628TIP3 OH220192 -3.198 -3.945 -0.801 + 4628TIP3 H120193 -3.287 -3.931 -0.764 + 4628TIP3 H220194 -3.160 -4.010 -0.739 + 4629TIP3 OH220195 -3.027 -4.137 -0.633 + 4629TIP3 H120196 -3.040 -4.224 -0.594 + 4629TIP3 H220197 -3.039 -4.077 -0.558 + 4630TIP3 OH220198 -4.011 -3.951 -0.693 + 4630TIP3 H120199 -4.024 -4.022 -0.758 + 4630TIP3 H220200 -4.037 -3.994 -0.610 + 4631TIP3 OH220201 -3.495 -4.146 -0.589 + 4631TIP3 H120202 -3.516 -4.229 -0.636 + 4631TIP3 H220203 -3.580 -4.100 -0.585 + 4632TIP3 OH220204 -3.599 -2.461 -2.261 + 4632TIP3 H120205 -3.504 -2.448 -2.247 + 4632TIP3 H220206 -3.611 -2.414 -2.344 + 4633TIP3 OH220207 -4.199 -2.970 -2.352 + 4633TIP3 H120208 -4.121 -2.975 -2.294 + 4633TIP3 H220209 -4.216 -3.063 -2.373 + 4634TIP3 OH220210 -4.272 -2.690 -1.640 + 4634TIP3 H120211 -4.276 -2.780 -1.603 + 4634TIP3 H220212 -4.243 -2.639 -1.564 + 4635TIP3 OH220213 -2.513 -2.540 -1.334 + 4635TIP3 H120214 -2.501 -2.586 -1.249 + 4635TIP3 H220215 -2.423 -2.545 -1.369 + 4636TIP3 OH220216 -2.528 -2.627 -1.041 + 4636TIP3 H120217 -2.576 -2.701 -1.084 + 4636TIP3 H220218 -2.467 -2.678 -0.985 + 4637TIP3 OH220219 -2.726 -3.084 -0.616 + 4637TIP3 H120220 -2.814 -3.075 -0.576 + 4637TIP3 H220221 -2.680 -3.003 -0.587 + 4638TIP3 OH220222 -2.585 -3.195 -2.044 + 4638TIP3 H120223 -2.495 -3.162 -2.026 + 4638TIP3 H220224 -2.594 -3.258 -1.970 + 4639TIP3 OH220225 -2.541 -3.400 -1.850 + 4639TIP3 H120226 -2.606 -3.454 -1.802 + 4639TIP3 H220227 -2.472 -3.384 -1.782 + 4640TIP3 OH220228 -2.695 -2.853 -1.115 + 4640TIP3 H120229 -2.778 -2.821 -1.075 + 4640TIP3 H220230 -2.725 -2.889 -1.201 + 4641TIP3 OH220231 -2.513 -3.455 -2.189 + 4641TIP3 H120232 -2.565 -3.423 -2.266 + 4641TIP3 H220233 -2.527 -3.382 -2.126 + 4642TIP3 OH220234 -2.690 -3.698 -2.363 + 4642TIP3 H120235 -2.660 -3.638 -2.432 + 4642TIP3 H220236 -2.712 -3.779 -2.412 + 4643TIP3 OH220237 -2.750 -3.584 -1.765 + 4643TIP3 H120238 -2.755 -3.679 -1.781 + 4643TIP3 H220239 -2.784 -3.575 -1.674 + 4644TIP3 OH220240 -2.687 -3.393 -0.849 + 4644TIP3 H120241 -2.612 -3.453 -0.834 + 4644TIP3 H220242 -2.643 -3.310 -0.872 + 4645TIP3 OH220243 -2.532 -3.584 -0.725 + 4645TIP3 H120244 -2.610 -3.637 -0.751 + 4645TIP3 H220245 -2.461 -3.650 -0.729 + 4646TIP3 OH220246 -2.745 -3.969 -2.446 + 4646TIP3 H120247 -2.685 -4.012 -2.383 + 4646TIP3 H220248 -2.827 -4.019 -2.434 + 4647TIP3 OH220249 -2.765 -3.828 -1.946 + 4647TIP3 H120250 -2.746 -3.924 -1.940 + 4647TIP3 H220251 -2.682 -3.797 -1.986 + 4648TIP3 OH220252 -2.737 -3.774 -1.406 + 4648TIP3 H120253 -2.640 -3.766 -1.409 + 4648TIP3 H220254 -2.751 -3.774 -1.310 + 4649TIP3 OH220255 -2.723 -3.705 -1.120 + 4649TIP3 H120256 -2.806 -3.662 -1.095 + 4649TIP3 H220257 -2.667 -3.629 -1.144 + 4650TIP3 OH220258 -4.285 -3.840 -0.760 + 4650TIP3 H120259 -4.196 -3.880 -0.758 + 4650TIP3 H220260 -4.344 -3.914 -0.739 + 4651TIP3 OH220261 -2.507 -4.277 -0.543 + 4651TIP3 H120262 -2.455 -4.355 -0.566 + 4651TIP3 H220263 -2.505 -4.218 -0.621 + 4652TIP3 OH220264 -2.733 -4.099 -1.937 + 4652TIP3 H120265 -2.708 -4.149 -1.857 + 4652TIP3 H220266 -2.795 -4.161 -1.980 + 4653TIP3 OH220267 -4.195 -3.991 -1.457 + 4653TIP3 H120268 -4.160 -4.082 -1.444 + 4653TIP3 H220269 -4.118 -3.937 -1.432 + 4654TIP3 OH220270 -4.312 -3.741 -1.352 + 4654TIP3 H120271 -4.292 -3.797 -1.428 + 4654TIP3 H220272 -4.316 -3.654 -1.392 + 4655TIP3 OH220273 -2.528 -4.112 -0.758 + 4655TIP3 H120274 -2.612 -4.064 -0.751 + 4655TIP3 H220275 -2.536 -4.146 -0.849 + 4656TIP3 OH220276 -2.521 -4.056 -2.280 + 4656TIP3 H120277 -2.502 -4.143 -2.321 + 4656TIP3 H220278 -2.434 -4.015 -2.273 + 4657TIP3 OH220279 -4.316 -4.107 -2.005 + 4657TIP3 H120280 -4.399 -4.070 -2.037 + 4657TIP3 H220281 -4.253 -4.038 -2.035 + 4658TIP3 OH220282 -2.828 -2.564 -1.751 + 4658TIP3 H120283 -2.784 -2.592 -1.833 + 4658TIP3 H220284 -2.753 -2.538 -1.697 + 4659TIP3 OH220285 -4.290 -4.163 -1.170 + 4659TIP3 H120286 -4.346 -4.221 -1.114 + 4659TIP3 H220287 -4.331 -4.171 -1.257 + 4660TIP3 OH220288 -4.118 -2.862 -0.703 + 4660TIP3 H120289 -4.169 -2.926 -0.754 + 4660TIP3 H220290 -4.132 -2.896 -0.612 + 4661TIP3 OH220291 -3.802 -2.797 -1.113 + 4661TIP3 H120292 -3.832 -2.712 -1.151 + 4661TIP3 H220293 -3.706 -2.789 -1.130 + 4662TIP3 OH220294 -3.353 -2.667 -0.812 + 4662TIP3 H120295 -3.335 -2.685 -0.719 + 4662TIP3 H220296 -3.270 -2.623 -0.839 + 4663TIP3 OH220297 -3.125 -2.522 -0.889 + 4663TIP3 H120298 -3.054 -2.583 -0.915 + 4663TIP3 H220299 -3.092 -2.491 -0.802 + 4664TIP3 OH220300 -2.666 -4.277 -0.968 + 4664TIP3 H120301 -2.716 -4.215 -1.024 + 4664TIP3 H220302 -2.641 -4.343 -1.035 + 4665TIP3 OH220303 -4.071 -2.493 -1.089 + 4665TIP3 H120304 -4.139 -2.441 -1.137 + 4665TIP3 H220305 -4.101 -2.484 -0.998 + 4666TIP3 OH220306 -3.819 -2.525 -1.225 + 4666TIP3 H120307 -3.905 -2.505 -1.183 + 4666TIP3 H220308 -3.814 -2.458 -1.295 + 4667TIP3 OH220309 -3.343 -2.526 -1.269 + 4667TIP3 H120310 -3.378 -2.480 -1.347 + 4667TIP3 H220311 -3.331 -2.451 -1.207 + 4668TIP3 OH220312 -3.108 -2.655 -1.175 + 4668TIP3 H120313 -3.191 -2.618 -1.211 + 4668TIP3 H220314 -3.048 -2.579 -1.181 + 4669TIP3 OH220315 -2.858 -2.482 -1.158 + 4669TIP3 H120316 -2.858 -2.388 -1.184 + 4669TIP3 H220317 -2.826 -2.524 -1.239 + 4670TIP3 OH220318 -4.128 -2.621 -1.392 + 4670TIP3 H120319 -4.133 -2.662 -1.304 + 4670TIP3 H220320 -4.048 -2.663 -1.428 + 4671TIP3 OH220321 -3.910 -2.743 -1.538 + 4671TIP3 H120322 -3.923 -2.837 -1.513 + 4671TIP3 H220323 -3.819 -2.727 -1.508 + 4672TIP3 OH220324 -3.633 -2.701 -1.453 + 4672TIP3 H120325 -3.611 -2.793 -1.477 + 4672TIP3 H220326 -3.622 -2.705 -1.357 + 4673TIP3 OH220327 -3.301 -4.112 -1.526 + 4673TIP3 H120328 -3.363 -4.182 -1.497 + 4673TIP3 H220329 -3.239 -4.161 -1.582 + 4674TIP3 OH220330 -2.772 -4.332 -1.480 + 4674TIP3 H120331 -2.712 -4.289 -1.544 + 4674TIP3 H220332 -2.859 -4.303 -1.512 + 4675TIP3 OH220333 -2.579 -4.224 -1.699 + 4675TIP3 H120334 -2.519 -4.245 -1.771 + 4675TIP3 H220335 -2.557 -4.130 -1.683 + 4676TIP3 OH220336 -4.073 -4.282 -1.793 + 4676TIP3 H120337 -4.160 -4.317 -1.816 + 4676TIP3 H220338 -4.026 -4.359 -1.760 + 4677TIP3 OH220339 -4.208 -4.301 -2.186 + 4677TIP3 H120340 -4.169 -4.235 -2.246 + 4677TIP3 H220341 -4.259 -4.244 -2.126 + 4678TIP3 OH220342 -3.615 -4.219 -1.761 + 4678TIP3 H120343 -3.523 -4.233 -1.788 + 4678TIP3 H220344 -3.634 -4.298 -1.708 + 4679TIP3 OH220345 -3.062 -4.264 -1.631 + 4679TIP3 H120346 -3.025 -4.261 -1.720 + 4679TIP3 H220347 -3.072 -4.359 -1.613 + 4680TIP3 OH220348 -2.950 -4.272 -2.031 + 4680TIP3 H120349 -3.025 -4.213 -2.054 + 4680TIP3 H220350 -2.989 -4.360 -2.037 + 4681TIP3 OH220351 -4.189 -2.692 -2.083 + 4681TIP3 H120352 -4.249 -2.710 -2.156 + 4681TIP3 H220353 -4.182 -2.596 -2.086 + 4682TIP3 OH220354 -4.009 -4.113 -2.326 + 4682TIP3 H120355 -3.944 -4.157 -2.383 + 4682TIP3 H220356 -3.950 -4.070 -2.261 + 4683TIP3 OH220357 -3.493 -4.059 -2.095 + 4683TIP3 H120358 -3.482 -4.143 -2.046 + 4683TIP3 H220359 -3.470 -3.991 -2.029 + 4684TIP3 OH220360 -3.297 -2.515 -2.250 + 4684TIP3 H120361 -3.200 -2.511 -2.256 + 4684TIP3 H220362 -3.315 -2.581 -2.319 + 4685TIP3 OH220363 -2.647 -2.610 -1.994 + 4685TIP3 H120364 -2.669 -2.693 -2.039 + 4685TIP3 H220365 -2.650 -2.546 -2.067 + 4686TIP3 OH220366 -4.106 -4.171 -0.847 + 4686TIP3 H120367 -4.160 -4.238 -0.800 + 4686TIP3 H220368 -4.026 -4.224 -0.861 + 4687TIP3 OH220369 -3.808 -4.278 -0.587 + 4687TIP3 H120370 -3.722 -4.304 -0.627 + 4687TIP3 H220371 -3.828 -4.355 -0.533 + 4688TIP3 OH220372 -4.013 -2.593 -2.386 + 4688TIP3 H120373 -4.040 -2.574 -2.295 + 4688TIP3 H220374 -3.940 -2.657 -2.373 + 4689TIP3 OH220375 -2.697 -2.734 -0.753 + 4689TIP3 H120376 -2.768 -2.753 -0.817 + 4689TIP3 H220377 -2.712 -2.640 -0.737 + 4690TIP3 OH220378 -1.272 -3.367 -1.745 + 4690TIP3 H120379 -1.276 -3.272 -1.727 + 4690TIP3 H220380 -1.353 -3.380 -1.797 + 4691TIP3 OH220381 -1.388 -3.423 -1.436 + 4691TIP3 H120382 -1.390 -3.475 -1.354 + 4691TIP3 H220383 -1.419 -3.488 -1.501 + 4692TIP3 OH220384 -2.143 -3.464 -1.270 + 4692TIP3 H120385 -2.146 -3.537 -1.206 + 4692TIP3 H220386 -2.074 -3.408 -1.232 + 4693TIP3 OH220387 -1.019 -3.146 -1.602 + 4693TIP3 H120388 -1.057 -3.217 -1.549 + 4693TIP3 H220389 -0.993 -3.084 -1.531 + 4694TIP3 OH220390 -2.060 -2.991 -1.420 + 4694TIP3 H120391 -2.106 -3.075 -1.440 + 4694TIP3 H220392 -1.972 -3.023 -1.398 + 4695TIP3 OH220393 -2.376 -3.665 -1.881 + 4695TIP3 H120394 -2.409 -3.575 -1.864 + 4695TIP3 H220395 -2.453 -3.707 -1.921 + 4696TIP3 OH220396 -2.300 -3.418 -1.701 + 4696TIP3 H120397 -2.285 -3.489 -1.636 + 4696TIP3 H220398 -2.211 -3.402 -1.735 + 4697TIP3 OH220399 -1.308 -2.606 -1.544 + 4697TIP3 H120400 -1.257 -2.684 -1.573 + 4697TIP3 H220401 -1.346 -2.638 -1.461 + 4698TIP3 OH220402 -1.539 -3.172 -1.380 + 4698TIP3 H120403 -1.506 -3.245 -1.434 + 4698TIP3 H220404 -1.460 -3.156 -1.325 + 4699TIP3 OH220405 -0.685 -4.017 -1.322 + 4699TIP3 H120406 -0.653 -3.974 -1.241 + 4699TIP3 H220407 -0.619 -3.985 -1.386 + 4700TIP3 OH220408 -1.211 -3.740 -1.326 + 4700TIP3 H120409 -1.192 -3.836 -1.325 + 4700TIP3 H220410 -1.221 -3.724 -1.421 + 4701TIP3 OH220411 -1.916 -3.941 -1.617 + 4701TIP3 H120412 -1.899 -3.856 -1.661 + 4701TIP3 H220413 -1.949 -3.994 -1.692 + 4702TIP3 OH220414 -1.126 -3.922 -1.784 + 4702TIP3 H120415 -1.066 -3.965 -1.720 + 4702TIP3 H220416 -1.062 -3.877 -1.841 + 4703TIP3 OH220417 -2.245 -3.666 -1.567 + 4703TIP3 H120418 -2.183 -3.713 -1.510 + 4703TIP3 H220419 -2.234 -3.713 -1.652 + 4704TIP3 OH220420 -1.706 -3.525 -1.625 + 4704TIP3 H120421 -1.636 -3.580 -1.583 + 4704TIP3 H220422 -1.757 -3.592 -1.672 + 4705TIP3 OH220423 -0.592 -3.849 -1.059 + 4705TIP3 H120424 -0.668 -3.796 -1.089 + 4705TIP3 H220425 -0.627 -3.886 -0.976 + 4706TIP3 OH220426 -2.036 -4.057 -1.202 + 4706TIP3 H120427 -2.068 -4.000 -1.273 + 4706TIP3 H220428 -2.102 -4.036 -1.133 + 4707TIP3 OH220429 -1.277 -3.075 -1.868 + 4707TIP3 H120430 -1.323 -3.108 -1.946 + 4707TIP3 H220431 -1.328 -2.996 -1.845 + 4708TIP3 OH220432 -1.743 -3.270 -1.193 + 4708TIP3 H120433 -1.815 -3.210 -1.164 + 4708TIP3 H220434 -1.679 -3.207 -1.232 + 4709TIP3 OH220435 -0.936 -4.014 -1.581 + 4709TIP3 H120436 -0.987 -4.060 -1.513 + 4709TIP3 H220437 -0.886 -3.950 -1.528 + 4710TIP3 OH220438 -2.073 -3.858 -1.406 + 4710TIP3 H120439 -2.012 -3.795 -1.362 + 4710TIP3 H220440 -2.016 -3.890 -1.479 + 4711TIP3 OH220441 -1.943 -3.082 -1.117 + 4711TIP3 H120442 -1.944 -2.989 -1.149 + 4711TIP3 H220443 -2.030 -3.085 -1.074 + 4712TIP3 OH220444 -2.308 -3.113 -2.032 + 4712TIP3 H120445 -2.331 -3.059 -2.109 + 4712TIP3 H220446 -2.291 -3.046 -1.962 + 4713TIP3 OH220447 -0.967 -2.964 -1.366 + 4713TIP3 H120448 -1.062 -2.949 -1.352 + 4713TIP3 H220449 -0.938 -2.874 -1.388 + 4714TIP3 OH220450 -0.922 -4.112 -1.181 + 4714TIP3 H120451 -1.003 -4.078 -1.223 + 4714TIP3 H220452 -0.856 -4.096 -1.251 + 4715TIP3 OH220453 -1.612 4.381 -1.477 + 4715TIP3 H120454 -1.616 4.285 -1.469 + 4715TIP3 H220455 -1.700 4.412 -1.447 + 4716TIP3 OH220456 -1.137 -2.782 -1.685 + 4716TIP3 H120457 -1.090 -2.859 -1.723 + 4716TIP3 H220458 -1.084 -2.708 -1.716 + 4717TIP3 OH220459 -0.987 -2.989 -1.838 + 4717TIP3 H120460 -1.048 -3.035 -1.898 + 4717TIP3 H220461 -0.992 -3.048 -1.760 + 4718TIP3 OH220462 -0.847 -3.105 -0.986 + 4718TIP3 H120463 -0.845 -3.166 -1.061 + 4718TIP3 H220464 -0.822 -3.020 -1.025 + 4719TIP3 OH220465 -1.410 -3.415 -2.015 + 4719TIP3 H120466 -1.477 -3.355 -2.051 + 4719TIP3 H220467 -1.340 -3.410 -2.082 + 4720TIP3 OH220468 -1.381 -3.594 -2.312 + 4720TIP3 H120469 -1.312 -3.565 -2.249 + 4720TIP3 H220470 -1.330 -3.654 -2.368 + 4721TIP3 OH220471 -0.661 -3.490 -1.193 + 4721TIP3 H120472 -0.733 -3.425 -1.182 + 4721TIP3 H220473 -0.613 -3.452 -1.269 + 4722TIP3 OH220474 -1.057 -3.414 -1.908 + 4722TIP3 H120475 -1.127 -3.392 -1.842 + 4722TIP3 H220476 -0.999 -3.471 -1.855 + 4723TIP3 OH220477 -1.075 -3.563 -1.025 + 4723TIP3 H120478 -1.068 -3.484 -0.969 + 4723TIP3 H220479 -1.138 -3.529 -1.090 + 4724TIP3 OH220480 -1.897 -3.337 -1.732 + 4724TIP3 H120481 -1.929 -3.382 -1.812 + 4724TIP3 H220482 -1.833 -3.402 -1.697 + 4725TIP3 OH220483 -1.757 -2.994 -1.459 + 4725TIP3 H120484 -1.773 -3.039 -1.542 + 4725TIP3 H220485 -1.680 -3.042 -1.423 + 4726TIP3 OH220486 -1.838 -3.461 -1.380 + 4726TIP3 H120487 -1.783 -3.452 -1.459 + 4726TIP3 H220488 -1.804 -3.390 -1.322 + 4727TIP3 OH220489 -1.245 -2.897 -1.318 + 4727TIP3 H120490 -1.237 -2.836 -1.243 + 4727TIP3 H220491 -1.269 -2.981 -1.276 + 4728TIP3 OH220492 -1.752 -3.023 -0.897 + 4728TIP3 H120493 -1.798 -2.957 -0.843 + 4728TIP3 H220494 -1.819 -3.043 -0.966 + 4729TIP3 OH220495 -1.161 -3.472 -2.162 + 4729TIP3 H120496 -1.116 -3.443 -2.080 + 4729TIP3 H220497 -1.112 -3.419 -2.229 + 4730TIP3 OH220498 -2.062 -3.387 -0.985 + 4730TIP3 H120499 -2.056 -3.327 -0.908 + 4730TIP3 H220500 -2.159 -3.396 -0.994 + 4731TIP3 OH220501 -1.409 -2.808 -1.811 + 4731TIP3 H120502 -1.369 -2.781 -1.728 + 4731TIP3 H220503 -1.465 -2.732 -1.834 + 4732TIP3 OH220504 -1.939 -2.792 -0.806 + 4732TIP3 H120505 -1.951 -2.796 -0.902 + 4732TIP3 H220506 -2.023 -2.826 -0.770 + 4733TIP3 OH220507 -0.843 -4.322 -2.241 + 4733TIP3 H120508 -0.889 -4.324 -2.155 + 4733TIP3 H220509 -0.765 -4.269 -2.217 + 4734TIP3 OH220510 -2.005 -3.464 -1.978 + 4734TIP3 H120511 -2.027 -3.387 -2.032 + 4734TIP3 H220512 -2.074 -3.527 -2.002 + 4735TIP3 OH220513 -0.680 -2.880 -2.359 + 4735TIP3 H120514 -0.666 -2.786 -2.335 + 4735TIP3 H220515 -0.594 -2.920 -2.336 + 4736TIP3 OH220516 -2.413 -3.194 -1.108 + 4736TIP3 H120517 -2.434 -3.185 -1.203 + 4736TIP3 H220518 -2.395 -3.289 -1.100 + 4737TIP3 OH220519 -0.631 -2.843 -0.860 + 4737TIP3 H120520 -0.569 -2.908 -0.825 + 4737TIP3 H220521 -0.676 -2.813 -0.781 + 4738TIP3 OH220522 -1.495 -2.884 -0.940 + 4738TIP3 H120523 -1.484 -2.813 -0.874 + 4738TIP3 H220524 -1.579 -2.924 -0.912 + 4739TIP3 OH220525 -1.467 -2.535 -1.959 + 4739TIP3 H120526 -1.468 -2.527 -2.056 + 4739TIP3 H220527 -1.455 -2.443 -1.930 + 4740TIP3 OH220528 -2.081 -2.625 -1.794 + 4740TIP3 H120529 -2.067 -2.670 -1.708 + 4740TIP3 H220530 -2.166 -2.662 -1.820 + 4741TIP3 OH220531 -1.132 -2.591 -2.242 + 4741TIP3 H120532 -1.077 -2.662 -2.282 + 4741TIP3 H220533 -1.132 -2.616 -2.148 + 4742TIP3 OH220534 -1.185 -2.616 -1.944 + 4742TIP3 H120535 -1.282 -2.611 -1.946 + 4742TIP3 H220536 -1.172 -2.707 -1.916 + 4743TIP3 OH220537 -0.877 -3.710 -0.794 + 4743TIP3 H120538 -0.929 -3.668 -0.864 + 4743TIP3 H220539 -0.871 -3.802 -0.826 + 4744TIP3 OH220540 -2.188 -3.040 -0.975 + 4744TIP3 H120541 -2.156 -3.092 -0.899 + 4744TIP3 H220542 -2.257 -3.095 -1.015 + 4745TIP3 OH220543 -1.860 -4.220 -1.387 + 4745TIP3 H120544 -1.943 -4.242 -1.433 + 4745TIP3 H220545 -1.884 -4.136 -1.346 + 4746TIP3 OH220546 -1.405 -4.264 -1.031 + 4746TIP3 H120547 -1.386 -4.307 -0.948 + 4746TIP3 H220548 -1.500 -4.277 -1.041 + 4747TIP3 OH220549 -1.107 -3.863 -0.989 + 4747TIP3 H120550 -1.166 -3.874 -0.912 + 4747TIP3 H220551 -1.113 -3.768 -1.007 + 4748TIP3 OH220552 -1.008 -3.361 -2.362 + 4748TIP3 H120553 -1.028 -3.379 -2.455 + 4748TIP3 H220554 -0.913 -3.337 -2.368 + 4749TIP3 OH220555 -1.443 -3.993 -2.316 + 4749TIP3 H120556 -1.497 -4.004 -2.235 + 4749TIP3 H220557 -1.492 -4.054 -2.376 + 4750TIP3 OH220558 -1.877 -3.716 -1.262 + 4750TIP3 H120559 -1.935 -3.702 -1.186 + 4750TIP3 H220560 -1.867 -3.625 -1.298 + 4751TIP3 OH220561 -1.882 -3.709 -1.773 + 4751TIP3 H120562 -1.978 -3.717 -1.789 + 4751TIP3 H220563 -1.847 -3.727 -1.862 + 4752TIP3 OH220564 -1.320 -3.652 -1.897 + 4752TIP3 H120565 -1.361 -3.569 -1.929 + 4752TIP3 H220566 -1.254 -3.668 -1.966 + 4753TIP3 OH220567 -1.401 -3.634 -0.767 + 4753TIP3 H120568 -1.452 -3.705 -0.725 + 4753TIP3 H220569 -1.315 -3.642 -0.721 + 4754TIP3 OH220570 -1.235 -3.711 -1.618 + 4754TIP3 H120571 -1.265 -3.654 -1.691 + 4754TIP3 H220572 -1.215 -3.792 -1.669 + 4755TIP3 OH220573 -2.140 -3.697 -1.081 + 4755TIP3 H120574 -2.112 -3.666 -0.994 + 4755TIP3 H220575 -2.179 -3.784 -1.059 + 4756TIP3 OH220576 -1.804 -3.942 -2.421 + 4756TIP3 H120577 -1.838 -3.977 -2.337 + 4756TIP3 H220578 -1.884 -3.929 -2.473 + 4757TIP3 OH220579 -2.462 -3.961 -1.715 + 4757TIP3 H120580 -2.404 -3.954 -1.636 + 4757TIP3 H220581 -2.402 -3.992 -1.783 + 4758TIP3 OH220582 -2.301 -3.912 -2.144 + 4758TIP3 H120583 -2.245 -3.861 -2.206 + 4758TIP3 H220584 -2.371 -3.846 -2.124 + 4759TIP3 OH220585 -1.328 -3.543 -1.175 + 4759TIP3 H120586 -1.282 -3.616 -1.222 + 4759TIP3 H220587 -1.357 -3.587 -1.094 + 4760TIP3 OH220588 -1.605 -3.944 -1.675 + 4760TIP3 H120589 -1.699 -3.958 -1.654 + 4760TIP3 H220590 -1.562 -3.971 -1.593 + 4761TIP3 OH220591 -2.149 -3.828 -1.803 + 4761TIP3 H120592 -2.229 -3.797 -1.850 + 4761TIP3 H220593 -2.122 -3.908 -1.852 + 4762TIP3 OH220594 -1.786 -3.792 -2.035 + 4762TIP3 H120595 -1.689 -3.784 -2.030 + 4762TIP3 H220596 -1.811 -3.732 -2.107 + 4763TIP3 OH220597 -1.170 -4.033 -1.371 + 4763TIP3 H120598 -1.232 -4.034 -1.295 + 4763TIP3 H220599 -1.230 -4.064 -1.442 + 4764TIP3 OH220600 -1.939 -3.672 -2.259 + 4764TIP3 H120601 -1.997 -3.696 -2.333 + 4764TIP3 H220602 -1.857 -3.649 -2.307 + 4765TIP3 OH220603 -2.075 -3.197 -0.762 + 4765TIP3 H120604 -2.006 -3.189 -0.692 + 4765TIP3 H220605 -2.154 -3.193 -0.705 + 4766TIP3 OH220606 -1.503 -3.694 -1.489 + 4766TIP3 H120607 -1.431 -3.738 -1.535 + 4766TIP3 H220608 -1.520 -3.755 -1.415 + 4767TIP3 OH220609 -1.991 -4.066 -1.869 + 4767TIP3 H120610 -2.034 -4.152 -1.854 + 4767TIP3 H220611 -1.904 -4.094 -1.902 + 4768TIP3 OH220612 -1.607 -3.849 -1.263 + 4768TIP3 H120613 -1.682 -3.788 -1.263 + 4768TIP3 H220614 -1.557 -3.821 -1.183 + 4769TIP3 OH220615 -1.592 -3.210 -2.075 + 4769TIP3 H120616 -1.668 -3.260 -2.110 + 4769TIP3 H220617 -1.613 -3.204 -1.979 + 4770TIP3 OH220618 -0.868 -3.297 -1.204 + 4770TIP3 H120619 -0.820 -3.240 -1.268 + 4770TIP3 H220620 -0.955 -3.305 -1.247 + 4771TIP3 OH220621 -1.176 -3.928 -2.315 + 4771TIP3 H120622 -1.273 -3.938 -2.310 + 4771TIP3 H220623 -1.157 -3.863 -2.245 + 4772TIP3 OH220624 -1.434 -3.200 -0.944 + 4772TIP3 H120625 -1.456 -3.235 -0.856 + 4772TIP3 H220626 -1.460 -3.108 -0.936 + 4773TIP3 OH220627 -1.110 -3.750 -2.100 + 4773TIP3 H120628 -1.024 -3.763 -2.055 + 4773TIP3 H220629 -1.100 -3.660 -2.136 + 4774TIP3 OH220630 -2.077 -3.272 -1.491 + 4774TIP3 H120631 -2.021 -3.281 -1.570 + 4774TIP3 H220632 -2.072 -3.360 -1.451 + 4775TIP3 OH220633 -1.354 -3.072 -2.186 + 4775TIP3 H120634 -1.378 -2.987 -2.143 + 4775TIP3 H220635 -1.427 -3.129 -2.155 + 4776TIP3 OH220636 -2.353 -3.443 -0.965 + 4776TIP3 H120637 -2.336 -3.489 -0.881 + 4776TIP3 H220638 -2.411 -3.505 -1.012 + 4777TIP3 OH220639 -1.656 -3.495 -0.767 + 4777TIP3 H120640 -1.689 -3.516 -0.856 + 4777TIP3 H220641 -1.561 -3.517 -0.777 + 4778TIP3 OH220642 -1.201 -2.946 -0.990 + 4778TIP3 H120643 -1.295 -2.924 -0.989 + 4778TIP3 H220644 -1.174 -2.922 -0.899 + 4779TIP3 OH220645 -0.648 -3.747 -2.119 + 4779TIP3 H120646 -0.705 -3.766 -2.196 + 4779TIP3 H220647 -0.637 -3.651 -2.132 + 4780TIP3 OH220648 -0.609 -3.158 -0.836 + 4780TIP3 H120649 -0.694 -3.111 -0.850 + 4780TIP3 H220650 -0.567 -3.143 -0.923 + 4781TIP3 OH220651 -0.827 -2.879 -2.105 + 4781TIP3 H120652 -0.855 -2.957 -2.054 + 4781TIP3 H220653 -0.778 -2.919 -2.178 + 4782TIP3 OH220654 -1.103 -3.349 -1.373 + 4782TIP3 H120655 -1.197 -3.365 -1.394 + 4782TIP3 H220656 -1.060 -3.422 -1.420 + 4783TIP3 OH220657 -1.839 -2.944 -1.776 + 4783TIP3 H120658 -1.801 -2.855 -1.778 + 4783TIP3 H220659 -1.933 -2.926 -1.783 + 4784TIP3 OH220660 -2.242 -3.462 -2.307 + 4784TIP3 H120661 -2.184 -3.395 -2.266 + 4784TIP3 H220662 -2.329 -3.436 -2.271 + 4785TIP3 OH220663 -1.657 -3.171 -1.807 + 4785TIP3 H120664 -1.691 -3.082 -1.792 + 4785TIP3 H220665 -1.725 -3.224 -1.763 + 4786TIP3 OH220666 -1.638 -2.751 -1.169 + 4786TIP3 H120667 -1.582 -2.677 -1.196 + 4786TIP3 H220668 -1.580 -2.796 -1.105 + 4787TIP3 OH220669 -1.796 -2.651 -1.848 + 4787TIP3 H120670 -1.892 -2.641 -1.835 + 4787TIP3 H220671 -1.763 -2.564 -1.821 + 4788TIP3 OH220672 -1.302 -3.172 -1.215 + 4788TIP3 H120673 -1.329 -3.193 -1.124 + 4788TIP3 H220674 -1.225 -3.230 -1.226 + 4789TIP3 OH220675 -1.082 -3.039 -2.319 + 4789TIP3 H120676 -1.042 -3.089 -2.245 + 4789TIP3 H220677 -1.175 -3.053 -2.298 + 4790TIP3 OH220678 -0.979 -2.710 -0.961 + 4790TIP3 H120679 -1.066 -2.742 -0.988 + 4790TIP3 H220680 -0.976 -2.619 -0.993 + 4791TIP3 OH220681 -0.614 -2.612 -2.269 + 4791TIP3 H120682 -0.546 -2.547 -2.293 + 4791TIP3 H220683 -0.690 -2.553 -2.260 + 4792TIP3 OH220684 -2.220 -3.961 -1.007 + 4792TIP3 H120685 -2.310 -3.942 -1.039 + 4792TIP3 H220686 -2.236 -4.048 -0.964 + 4793TIP3 OH220687 -0.986 -3.180 -2.085 + 4793TIP3 H120688 -1.016 -3.251 -2.024 + 4793TIP3 H220689 -0.890 -3.182 -2.071 + 4794TIP3 OH220690 -2.243 -2.789 -1.159 + 4794TIP3 H120691 -2.236 -2.884 -1.173 + 4794TIP3 H220692 -2.207 -2.780 -1.071 + 4795TIP3 OH220693 -1.658 -2.937 -2.463 + 4795TIP3 H120694 -1.631 -3.017 -2.512 + 4795TIP3 H220695 -1.702 -2.976 -2.385 + 4796TIP3 OH220696 -1.772 -2.984 -2.195 + 4796TIP3 H120697 -1.728 -3.037 -2.128 + 4796TIP3 H220698 -1.761 -2.893 -2.159 + 4797TIP3 OH220699 -2.091 -3.241 -2.154 + 4797TIP3 H120700 -2.164 -3.204 -2.100 + 4797TIP3 H220701 -2.045 -3.159 -2.178 + 4798TIP3 OH220702 -1.327 -4.009 -1.143 + 4798TIP3 H120703 -1.268 -3.980 -1.073 + 4798TIP3 H220704 -1.365 -4.092 -1.107 + 4799TIP3 OH220705 -1.248 -4.058 -2.026 + 4799TIP3 H120706 -1.245 -3.996 -2.101 + 4799TIP3 H220707 -1.214 -4.002 -1.954 + 4800TIP3 OH220708 -1.474 -2.817 -2.129 + 4800TIP3 H120709 -1.559 -2.774 -2.109 + 4800TIP3 H220710 -1.449 -2.776 -2.213 + 4801TIP3 OH220711 -1.516 -3.852 -1.926 + 4801TIP3 H120712 -1.443 -3.788 -1.911 + 4801TIP3 H220713 -1.547 -3.868 -1.834 + 4802TIP3 OH220714 -1.485 -3.763 -1.014 + 4802TIP3 H120715 -1.477 -3.709 -0.933 + 4802TIP3 H220716 -1.425 -3.836 -0.994 + 4803TIP3 OH220717 -1.445 -4.173 -1.825 + 4803TIP3 H120718 -1.479 -4.097 -1.774 + 4803TIP3 H220719 -1.391 -4.129 -1.893 + 4804TIP3 OH220720 -1.758 -2.715 -2.129 + 4804TIP3 H120721 -1.766 -2.633 -2.182 + 4804TIP3 H220722 -1.774 -2.683 -2.039 + 4805TIP3 OH220723 -1.891 -4.050 -2.177 + 4805TIP3 H120724 -1.888 -3.969 -2.124 + 4805TIP3 H220725 -1.804 -4.088 -2.155 + 4806TIP3 OH220726 -0.846 -3.964 -0.932 + 4806TIP3 H120727 -0.942 -3.953 -0.942 + 4806TIP3 H220728 -0.825 -3.986 -1.024 + 4807TIP3 OH220729 -1.003 -3.575 -1.525 + 4807TIP3 H120730 -1.086 -3.619 -1.549 + 4807TIP3 H220731 -0.955 -3.645 -1.476 + 4808TIP3 OH220732 -2.047 -2.959 -2.278 + 4808TIP3 H120733 -1.974 -2.910 -2.236 + 4808TIP3 H220734 -1.997 -3.011 -2.342 + 4809TIP3 OH220735 -2.232 -3.744 -2.366 + 4809TIP3 H120736 -2.220 -3.650 -2.342 + 4809TIP3 H220737 -2.321 -3.743 -2.405 + 4810TIP3 OH220738 -0.911 -2.667 -1.382 + 4810TIP3 H120739 -0.900 -2.587 -1.436 + 4810TIP3 H220740 -0.824 -2.673 -1.340 + 4811TIP3 OH220741 -2.222 -4.244 -1.468 + 4811TIP3 H120742 -2.180 -4.241 -1.555 + 4811TIP3 H220743 -2.197 -4.334 -1.441 + 4812TIP3 OH220744 -2.252 -2.896 -1.867 + 4812TIP3 H120745 -2.323 -2.847 -1.822 + 4812TIP3 H220746 -2.218 -2.831 -1.930 + 4813TIP3 OH220747 -2.309 -2.597 -0.741 + 4813TIP3 H120748 -2.246 -2.635 -0.679 + 4813TIP3 H220749 -2.349 -2.679 -0.776 + 4814TIP3 OH220750 -1.437 -2.767 -2.412 + 4814TIP3 H120751 -1.514 -2.828 -2.423 + 4814TIP3 H220752 -1.367 -2.823 -2.450 + 4815TIP3 OH220753 -1.173 -2.875 -0.706 + 4815TIP3 H120754 -1.227 -2.944 -0.665 + 4815TIP3 H220755 -1.112 -2.853 -0.634 + 4816TIP3 OH220756 -0.974 -2.774 -2.401 + 4816TIP3 H120757 -0.963 -2.858 -2.352 + 4816TIP3 H220758 -0.895 -2.772 -2.457 + 4817TIP3 OH220759 -2.318 -3.236 -0.630 + 4817TIP3 H120760 -2.306 -3.325 -0.668 + 4817TIP3 H220761 -2.393 -3.204 -0.685 + 4818TIP3 OH220762 -1.894 -3.193 -2.430 + 4818TIP3 H120763 -1.879 -3.251 -2.354 + 4818TIP3 H220764 -1.807 -3.198 -2.474 + 4819TIP3 OH220765 -1.653 -3.214 -0.695 + 4819TIP3 H120766 -1.681 -3.178 -0.780 + 4819TIP3 H220767 -1.646 -3.310 -0.712 + 4820TIP3 OH220768 -1.368 -3.060 -2.468 + 4820TIP3 H120769 -1.376 -3.064 -2.371 + 4820TIP3 H220770 -1.375 -3.155 -2.490 + 4821TIP3 OH220771 -1.117 -3.251 -0.960 + 4821TIP3 H120772 -1.036 -3.197 -0.974 + 4821TIP3 H220773 -1.184 -3.181 -0.956 + 4822TIP3 OH220774 -2.231 -3.526 -0.714 + 4822TIP3 H120775 -2.154 -3.585 -0.712 + 4822TIP3 H220776 -2.234 -3.498 -0.621 + 4823TIP3 OH220777 -1.786 -3.384 -2.196 + 4823TIP3 H120778 -1.847 -3.434 -2.139 + 4823TIP3 H220779 -1.756 -3.454 -2.258 + 4824TIP3 OH220780 -1.865 -3.609 -0.971 + 4824TIP3 H120781 -1.918 -3.530 -0.951 + 4824TIP3 H220782 -1.799 -3.573 -1.033 + 4825TIP3 OH220783 -1.691 -3.583 -2.369 + 4825TIP3 H120784 -1.695 -3.576 -2.467 + 4825TIP3 H220785 -1.595 -3.587 -2.354 + 4826TIP3 OH220786 -1.337 -3.340 -0.619 + 4826TIP3 H120787 -1.244 -3.352 -0.642 + 4826TIP3 H220788 -1.357 -3.421 -0.570 + 4827TIP3 OH220789 -0.738 -3.331 -2.438 + 4827TIP3 H120790 -0.749 -3.375 -2.523 + 4827TIP3 H220791 -0.751 -3.237 -2.463 + 4828TIP3 OH220792 -1.806 -3.880 -0.860 + 4828TIP3 H120793 -1.796 -3.943 -0.932 + 4828TIP3 H220794 -1.825 -3.797 -0.908 + 4829TIP3 OH220795 -1.766 -4.038 -1.118 + 4829TIP3 H120796 -1.714 -3.981 -1.178 + 4829TIP3 H220797 -1.857 -4.025 -1.152 + 4830TIP3 OH220798 -1.617 -3.488 -1.071 + 4830TIP3 H120799 -1.533 -3.495 -1.119 + 4830TIP3 H220800 -1.648 -3.400 -1.101 + 4831TIP3 OH220801 -1.161 -3.694 -0.594 + 4831TIP3 H120802 -1.136 -3.786 -0.577 + 4831TIP3 H220803 -1.074 -3.651 -0.597 + 4832TIP3 OH220804 -1.059 -3.417 -0.749 + 4832TIP3 H120805 -1.095 -3.353 -0.813 + 4832TIP3 H220806 -0.968 -3.426 -0.783 + 4833TIP3 OH220807 -1.985 -3.697 -0.674 + 4833TIP3 H120808 -2.035 -3.780 -0.677 + 4833TIP3 H220809 -1.903 -3.722 -0.721 + 4834TIP3 OH220810 -1.720 -4.278 -0.995 + 4834TIP3 H120811 -1.706 -4.187 -1.031 + 4834TIP3 H220812 -1.814 -4.288 -1.018 + 4835TIP3 OH220813 -1.571 -3.846 -0.700 + 4835TIP3 H120814 -1.603 -3.870 -0.611 + 4835TIP3 H220815 -1.652 -3.863 -0.752 + 4836TIP3 OH220816 -1.314 -3.947 -0.803 + 4836TIP3 H120817 -1.402 -3.929 -0.765 + 4836TIP3 H220818 -1.276 -4.009 -0.739 + 4837TIP3 OH220819 -1.140 -4.138 -0.633 + 4837TIP3 H120820 -1.155 -4.224 -0.592 + 4837TIP3 H220821 -1.153 -4.076 -0.559 + 4838TIP3 OH220822 -2.103 -3.960 -0.689 + 4838TIP3 H120823 -2.131 -4.019 -0.761 + 4838TIP3 H220824 -2.151 -3.997 -0.613 + 4839TIP3 OH220825 -1.609 -4.149 -0.586 + 4839TIP3 H120826 -1.634 -4.228 -0.637 + 4839TIP3 H220827 -1.692 -4.097 -0.584 + 4840TIP3 OH220828 -1.714 -2.457 -2.259 + 4840TIP3 H120829 -1.618 -2.449 -2.250 + 4840TIP3 H220830 -1.729 -2.416 -2.344 + 4841TIP3 OH220831 -2.324 -3.018 -2.310 + 4841TIP3 H120832 -2.229 -3.001 -2.292 + 4841TIP3 H220833 -2.320 -3.099 -2.364 + 4842TIP3 OH220834 -2.421 -2.502 -1.834 + 4842TIP3 H120835 -2.495 -2.539 -1.886 + 4842TIP3 H220836 -2.411 -2.570 -1.764 + 4843TIP3 OH220837 -2.377 -2.701 -1.634 + 4843TIP3 H120838 -2.418 -2.785 -1.605 + 4843TIP3 H220839 -2.347 -2.670 -1.547 + 4844TIP3 OH220840 -0.629 -2.572 -1.332 + 4844TIP3 H120841 -0.624 -2.577 -1.234 + 4844TIP3 H220842 -0.537 -2.553 -1.355 + 4845TIP3 OH220843 -0.632 -2.612 -1.051 + 4845TIP3 H120844 -0.701 -2.679 -1.067 + 4845TIP3 H220845 -0.596 -2.649 -0.968 + 4846TIP3 OH220846 -0.823 -3.065 -0.598 + 4846TIP3 H120847 -0.917 -3.058 -0.572 + 4846TIP3 H220848 -0.786 -2.985 -0.557 + 4847TIP3 OH220849 -0.698 -3.195 -2.044 + 4847TIP3 H120850 -0.610 -3.164 -2.021 + 4847TIP3 H220851 -0.713 -3.259 -1.972 + 4848TIP3 OH220852 -0.654 -3.399 -1.847 + 4848TIP3 H120853 -0.724 -3.454 -1.805 + 4848TIP3 H220854 -0.588 -3.387 -1.776 + 4849TIP3 OH220855 -0.684 -3.150 -1.349 + 4849TIP3 H120856 -0.617 -3.195 -1.401 + 4849TIP3 H220857 -0.672 -3.057 -1.374 + 4850TIP3 OH220858 -0.810 -2.849 -1.136 + 4850TIP3 H120859 -0.869 -2.813 -1.066 + 4850TIP3 H220860 -0.871 -2.895 -1.195 + 4851TIP3 OH220861 -0.626 -3.451 -2.190 + 4851TIP3 H120862 -0.680 -3.426 -2.267 + 4851TIP3 H220863 -0.645 -3.379 -2.129 + 4852TIP3 OH220864 -0.802 -3.697 -2.363 + 4852TIP3 H120865 -0.774 -3.640 -2.436 + 4852TIP3 H220866 -0.827 -3.779 -2.409 + 4853TIP3 OH220867 -0.859 -3.583 -1.765 + 4853TIP3 H120868 -0.868 -3.678 -1.782 + 4853TIP3 H220869 -0.899 -3.575 -1.675 + 4854TIP3 OH220870 -2.390 -3.367 -1.385 + 4854TIP3 H120871 -2.382 -3.328 -1.474 + 4854TIP3 H220872 -2.297 -3.369 -1.357 + 4855TIP3 OH220873 -0.797 -3.390 -0.851 + 4855TIP3 H120874 -0.724 -3.451 -0.830 + 4855TIP3 H220875 -0.751 -3.306 -0.867 + 4856TIP3 OH220876 -0.645 -3.583 -0.729 + 4856TIP3 H120877 -0.724 -3.636 -0.751 + 4856TIP3 H220878 -0.575 -3.651 -0.730 + 4857TIP3 OH220879 -0.860 -3.967 -2.445 + 4857TIP3 H120880 -0.801 -4.013 -2.382 + 4857TIP3 H220881 -0.942 -4.018 -2.437 + 4858TIP3 OH220882 -0.878 -3.827 -1.946 + 4858TIP3 H120883 -0.861 -3.924 -1.939 + 4858TIP3 H220884 -0.795 -3.798 -1.987 + 4859TIP3 OH220885 -0.852 -3.774 -1.406 + 4859TIP3 H120886 -0.754 -3.767 -1.407 + 4859TIP3 H220887 -0.867 -3.775 -1.310 + 4860TIP3 OH220888 -0.838 -3.706 -1.122 + 4860TIP3 H120889 -0.921 -3.664 -1.094 + 4860TIP3 H220890 -0.782 -3.629 -1.142 + 4861TIP3 OH220891 -2.392 -3.836 -0.743 + 4861TIP3 H120892 -2.299 -3.857 -0.760 + 4861TIP3 H220893 -2.433 -3.924 -0.744 + 4862TIP3 OH220894 -0.620 -4.277 -0.543 + 4862TIP3 H120895 -0.572 -4.357 -0.568 + 4862TIP3 H220896 -0.620 -4.219 -0.622 + 4863TIP3 OH220897 -0.848 -4.099 -1.937 + 4863TIP3 H120898 -0.826 -4.149 -1.858 + 4863TIP3 H220899 -0.910 -4.159 -1.981 + 4864TIP3 OH220900 -2.316 -3.990 -1.476 + 4864TIP3 H120901 -2.284 -4.083 -1.463 + 4864TIP3 H220902 -2.242 -3.939 -1.437 + 4865TIP3 OH220903 -2.454 -3.730 -1.372 + 4865TIP3 H120904 -2.394 -3.729 -1.449 + 4865TIP3 H220905 -2.421 -3.654 -1.322 + 4866TIP3 OH220906 -0.642 -4.113 -0.758 + 4866TIP3 H120907 -0.726 -4.065 -0.749 + 4866TIP3 H220908 -0.652 -4.145 -0.850 + 4867TIP3 OH220909 -0.634 -4.056 -2.277 + 4867TIP3 H120910 -0.618 -4.142 -2.322 + 4867TIP3 H220911 -0.547 -4.015 -2.276 + 4868TIP3 OH220912 -2.401 -4.106 -1.970 + 4868TIP3 H120913 -2.496 -4.092 -1.984 + 4868TIP3 H220914 -2.361 -4.035 -2.023 + 4869TIP3 OH220915 -0.907 -2.529 -1.778 + 4869TIP3 H120916 -0.870 -2.600 -1.834 + 4869TIP3 H220917 -0.868 -2.550 -1.691 + 4870TIP3 OH220918 -2.422 -4.128 -1.113 + 4870TIP3 H120919 -2.425 -4.222 -1.087 + 4870TIP3 H220920 -2.444 -4.133 -1.207 + 4871TIP3 OH220921 -2.201 -2.893 -0.679 + 4871TIP3 H120922 -2.270 -2.900 -0.747 + 4871TIP3 H220923 -2.250 -2.907 -0.597 + 4872TIP3 OH220924 -1.916 -2.797 -1.106 + 4872TIP3 H120925 -1.949 -2.713 -1.141 + 4872TIP3 H220926 -1.821 -2.788 -1.126 + 4873TIP3 OH220927 -1.257 -2.526 -0.868 + 4873TIP3 H120928 -1.191 -2.595 -0.879 + 4873TIP3 H220929 -1.240 -2.495 -0.778 + 4874TIP3 OH220930 -0.779 -4.278 -0.969 + 4874TIP3 H120931 -0.828 -4.213 -1.022 + 4874TIP3 H220932 -0.764 -4.346 -1.036 + 4875TIP3 OH220933 -2.171 -2.490 -1.069 + 4875TIP3 H120934 -2.231 -2.435 -1.122 + 4875TIP3 H220935 -2.226 -2.510 -0.993 + 4876TIP3 OH220936 -1.919 -2.523 -1.218 + 4876TIP3 H120937 -2.005 -2.506 -1.173 + 4876TIP3 H220938 -1.919 -2.454 -1.287 + 4877TIP3 OH220939 -1.455 -2.529 -1.268 + 4877TIP3 H120940 -1.495 -2.476 -1.339 + 4877TIP3 H220941 -1.445 -2.462 -1.197 + 4878TIP3 OH220942 -1.203 -2.637 -1.170 + 4878TIP3 H120943 -1.295 -2.619 -1.195 + 4878TIP3 H220944 -1.166 -2.548 -1.166 + 4879TIP3 OH220945 -0.940 -2.446 -1.149 + 4879TIP3 H120946 -0.984 -2.369 -1.183 + 4879TIP3 H220947 -0.936 -2.508 -1.223 + 4880TIP3 OH220948 -2.221 -2.621 -1.383 + 4880TIP3 H120949 -2.233 -2.676 -1.302 + 4880TIP3 H220950 -2.151 -2.671 -1.427 + 4881TIP3 OH220951 -2.019 -2.749 -1.548 + 4881TIP3 H120952 -2.041 -2.839 -1.513 + 4881TIP3 H220953 -1.931 -2.735 -1.508 + 4882TIP3 OH220954 -1.740 -2.700 -1.454 + 4882TIP3 H120955 -1.727 -2.795 -1.474 + 4882TIP3 H220956 -1.737 -2.702 -1.357 + 4883TIP3 OH220957 -1.414 -4.112 -1.525 + 4883TIP3 H120958 -1.477 -4.182 -1.497 + 4883TIP3 H220959 -1.355 -4.161 -1.583 + 4884TIP3 OH220960 -0.886 -4.331 -1.479 + 4884TIP3 H120961 -0.827 -4.289 -1.544 + 4884TIP3 H220962 -0.973 -4.306 -1.511 + 4885TIP3 OH220963 -0.690 -4.226 -1.697 + 4885TIP3 H120964 -0.635 -4.244 -1.774 + 4885TIP3 H220965 -0.674 -4.131 -1.683 + 4886TIP3 OH220966 -2.178 -4.284 -1.796 + 4886TIP3 H120967 -2.270 -4.307 -1.813 + 4886TIP3 H220968 -2.143 -4.364 -1.757 + 4887TIP3 OH220969 -2.322 -4.291 -2.170 + 4887TIP3 H120970 -2.274 -4.243 -2.240 + 4887TIP3 H220971 -2.355 -4.217 -2.115 + 4888TIP3 OH220972 -1.731 -4.228 -1.767 + 4888TIP3 H120973 -1.636 -4.234 -1.787 + 4888TIP3 H220974 -1.742 -4.293 -1.697 + 4889TIP3 OH220975 -1.172 -4.265 -1.630 + 4889TIP3 H120976 -1.141 -4.263 -1.721 + 4889TIP3 H220977 -1.188 -4.359 -1.613 + 4890TIP3 OH220978 -1.063 -4.272 -2.035 + 4890TIP3 H120979 -1.139 -4.213 -2.053 + 4890TIP3 H220980 -1.104 -4.360 -2.035 + 4891TIP3 OH220981 -2.273 -2.695 -2.068 + 4891TIP3 H120982 -2.341 -2.707 -2.135 + 4891TIP3 H220983 -2.279 -2.599 -2.053 + 4892TIP3 OH220984 -2.128 -4.125 -2.326 + 4892TIP3 H120985 -2.057 -4.162 -2.382 + 4892TIP3 H220986 -2.076 -4.074 -2.262 + 4893TIP3 OH220987 -1.605 -4.060 -2.097 + 4893TIP3 H120988 -1.597 -4.144 -2.048 + 4893TIP3 H220989 -1.587 -3.992 -2.029 + 4894TIP3 OH220990 -1.411 -2.512 -2.254 + 4894TIP3 H120991 -1.314 -2.509 -2.255 + 4894TIP3 H220992 -1.428 -2.580 -2.320 + 4895TIP3 OH220993 -0.741 -2.619 -1.988 + 4895TIP3 H120994 -0.766 -2.703 -2.032 + 4895TIP3 H220995 -0.754 -2.555 -2.060 + 4896TIP3 OH220996 -2.217 -4.179 -0.846 + 4896TIP3 H120997 -2.260 -4.260 -0.814 + 4896TIP3 H220998 -2.128 -4.214 -0.859 + 4897TIP3 OH220999 -1.924 -4.279 -0.582 + 4897TIP3 H121000 -1.836 -4.304 -0.619 + 4897TIP3 H221001 -1.947 -4.358 -0.532 + 4898TIP3 OH221002 -2.132 -2.599 -2.384 + 4898TIP3 H121003 -2.159 -2.575 -2.295 + 4898TIP3 H221004 -2.057 -2.659 -2.368 + 4899TIP3 OH221005 0.607 -3.346 -1.800 + 4899TIP3 H121006 0.602 -3.254 -1.771 + 4899TIP3 H221007 0.525 -3.358 -1.849 + 4900TIP3 OH221008 -0.253 -3.461 -1.270 + 4900TIP3 H121009 -0.259 -3.536 -1.209 + 4900TIP3 H221010 -0.186 -3.408 -1.224 + 4901TIP3 OH221011 0.865 -3.152 -1.603 + 4901TIP3 H121012 0.812 -3.224 -1.564 + 4901TIP3 H221013 0.885 -3.097 -1.526 + 4902TIP3 OH221014 -0.185 -3.000 -1.431 + 4902TIP3 H121015 -0.213 -3.093 -1.439 + 4902TIP3 H221016 -0.101 -3.011 -1.384 + 4903TIP3 OH221017 -0.491 -3.658 -1.881 + 4903TIP3 H121018 -0.535 -3.572 -1.871 + 4903TIP3 H221019 -0.563 -3.712 -1.916 + 4904TIP3 OH221020 -0.400 -3.411 -1.701 + 4904TIP3 H121021 -0.403 -3.489 -1.643 + 4904TIP3 H221022 -0.317 -3.427 -1.747 + 4905TIP3 OH221023 0.569 -2.614 -1.548 + 4905TIP3 H121024 0.629 -2.686 -1.576 + 4905TIP3 H221025 0.543 -2.644 -1.460 + 4906TIP3 OH221026 0.348 -3.185 -1.387 + 4906TIP3 H121027 0.389 -3.257 -1.438 + 4906TIP3 H221028 0.425 -3.164 -1.332 + 4907TIP3 OH221029 1.204 -4.022 -1.319 + 4907TIP3 H121030 1.232 -3.970 -1.242 + 4907TIP3 H221031 1.263 -3.986 -1.387 + 4908TIP3 OH221032 0.676 -3.757 -1.330 + 4908TIP3 H121033 0.691 -3.849 -1.359 + 4908TIP3 H221034 0.659 -3.708 -1.411 + 4909TIP3 OH221035 -0.031 -3.942 -1.617 + 4909TIP3 H121036 -0.013 -3.856 -1.659 + 4909TIP3 H221037 -0.065 -3.992 -1.693 + 4910TIP3 OH221038 0.751 -3.925 -1.787 + 4910TIP3 H121039 0.806 -3.948 -1.711 + 4910TIP3 H221040 0.798 -3.850 -1.824 + 4911TIP3 OH221041 -0.359 -3.660 -1.571 + 4911TIP3 H121042 -0.299 -3.707 -1.510 + 4911TIP3 H221043 -0.350 -3.714 -1.651 + 4912TIP3 OH221044 0.176 -3.518 -1.623 + 4912TIP3 H121045 0.258 -3.564 -1.594 + 4912TIP3 H221046 0.131 -3.592 -1.669 + 4913TIP3 OH221047 1.294 -3.850 -1.057 + 4913TIP3 H121048 1.220 -3.796 -1.090 + 4913TIP3 H221049 1.256 -3.888 -0.977 + 4914TIP3 OH221050 -0.151 -4.057 -1.203 + 4914TIP3 H121051 -0.183 -3.999 -1.273 + 4914TIP3 H221052 -0.216 -4.037 -1.133 + 4915TIP3 OH221053 0.606 -3.060 -1.871 + 4915TIP3 H121054 0.565 -3.093 -1.951 + 4915TIP3 H221055 0.554 -2.980 -1.850 + 4916TIP3 OH221056 0.140 -3.268 -1.190 + 4916TIP3 H121057 0.067 -3.207 -1.166 + 4916TIP3 H221058 0.206 -3.209 -1.230 + 4917TIP3 OH221059 0.953 -4.022 -1.578 + 4917TIP3 H121060 0.893 -4.055 -1.509 + 4917TIP3 H221061 0.997 -3.948 -1.531 + 4918TIP3 OH221062 -0.189 -3.855 -1.408 + 4918TIP3 H121063 -0.126 -3.795 -1.361 + 4918TIP3 H221064 -0.131 -3.889 -1.479 + 4919TIP3 OH221065 -0.068 -3.081 -1.125 + 4919TIP3 H121066 -0.064 -2.984 -1.139 + 4919TIP3 H221067 -0.146 -3.085 -1.066 + 4920TIP3 OH221068 -0.415 -3.109 -2.028 + 4920TIP3 H121069 -0.446 -3.070 -2.112 + 4920TIP3 H221070 -0.414 -3.031 -1.968 + 4921TIP3 OH221071 0.920 -2.969 -1.355 + 4921TIP3 H121072 0.823 -2.957 -1.348 + 4921TIP3 H221073 0.946 -2.882 -1.390 + 4922TIP3 OH221074 0.964 -4.114 -1.182 + 4922TIP3 H121075 0.884 -4.077 -1.222 + 4922TIP3 H221076 1.031 -4.094 -1.251 + 4923TIP3 OH221077 0.270 4.379 -1.485 + 4923TIP3 H121078 0.266 4.285 -1.466 + 4923TIP3 H221079 0.187 4.414 -1.446 + 4924TIP3 OH221080 0.749 -2.774 -1.700 + 4924TIP3 H121081 0.799 -2.854 -1.725 + 4924TIP3 H221082 0.818 -2.705 -1.707 + 4925TIP3 OH221083 0.902 -2.990 -1.834 + 4925TIP3 H121084 0.841 -3.032 -1.897 + 4925TIP3 H221085 0.896 -3.052 -1.759 + 4926TIP3 OH221086 1.055 -3.112 -0.995 + 4926TIP3 H121087 1.037 -3.173 -1.069 + 4926TIP3 H221088 1.062 -3.027 -1.041 + 4927TIP3 OH221089 0.460 -3.424 -2.027 + 4927TIP3 H121090 0.405 -3.357 -2.071 + 4927TIP3 H221091 0.540 -3.426 -2.083 + 4928TIP3 OH221092 0.503 -3.595 -2.318 + 4928TIP3 H121093 0.566 -3.568 -2.249 + 4928TIP3 H221094 0.560 -3.652 -2.371 + 4929TIP3 OH221095 1.222 -3.483 -1.192 + 4929TIP3 H121096 1.145 -3.424 -1.188 + 4929TIP3 H221097 1.269 -3.448 -1.270 + 4930TIP3 OH221098 0.840 -3.421 -1.914 + 4930TIP3 H121099 0.766 -3.394 -1.854 + 4930TIP3 H221100 0.894 -3.476 -1.854 + 4931TIP3 OH221101 0.825 -3.562 -1.020 + 4931TIP3 H121102 0.821 -3.476 -0.975 + 4931TIP3 H221103 0.744 -3.551 -1.076 + 4932TIP3 OH221104 -0.024 -3.326 -1.750 + 4932TIP3 H121105 -0.046 -3.392 -1.819 + 4932TIP3 H221106 0.039 -3.380 -1.697 + 4933TIP3 OH221107 0.133 -2.999 -1.461 + 4933TIP3 H121108 0.126 -3.054 -1.539 + 4933TIP3 H221109 0.208 -3.041 -1.415 + 4934TIP3 OH221110 0.041 -3.445 -1.388 + 4934TIP3 H121111 0.109 -3.455 -1.458 + 4934TIP3 H221112 0.087 -3.390 -1.322 + 4935TIP3 OH221113 0.639 -2.903 -1.324 + 4935TIP3 H121114 0.643 -2.837 -1.252 + 4935TIP3 H221115 0.621 -2.986 -1.276 + 4936TIP3 OH221116 0.132 -3.030 -0.899 + 4936TIP3 H121117 0.078 -2.966 -0.848 + 4936TIP3 H221118 0.068 -3.056 -0.967 + 4937TIP3 OH221119 0.720 -3.469 -2.160 + 4937TIP3 H121120 0.770 -3.445 -2.079 + 4937TIP3 H221121 0.771 -3.418 -2.228 + 4938TIP3 OH221122 -0.178 -3.385 -0.986 + 4938TIP3 H121123 -0.171 -3.326 -0.909 + 4938TIP3 H221124 -0.275 -3.397 -0.992 + 4939TIP3 OH221125 0.461 -2.808 -1.804 + 4939TIP3 H121126 0.514 -2.781 -1.728 + 4939TIP3 H221127 0.418 -2.725 -1.830 + 4940TIP3 OH221128 -0.072 -2.842 -0.819 + 4940TIP3 H121129 -0.080 -2.812 -0.910 + 4940TIP3 H221130 -0.154 -2.806 -0.780 + 4941TIP3 OH221131 1.044 -4.327 -2.235 + 4941TIP3 H121132 0.997 -4.320 -2.150 + 4941TIP3 H221133 1.118 -4.266 -2.219 + 4942TIP3 OH221134 -0.133 -3.457 -1.972 + 4942TIP3 H121135 -0.142 -3.394 -2.046 + 4942TIP3 H221136 -0.184 -3.532 -2.002 + 4943TIP3 OH221137 1.205 -2.881 -2.360 + 4943TIP3 H121138 1.221 -2.788 -2.337 + 4943TIP3 H221139 1.291 -2.922 -2.339 + 4944TIP3 OH221140 -0.505 -3.193 -1.110 + 4944TIP3 H121141 -0.559 -3.198 -1.191 + 4944TIP3 H221142 -0.499 -3.286 -1.082 + 4945TIP3 OH221143 -0.508 -2.900 -1.418 + 4945TIP3 H121144 -0.417 -2.928 -1.399 + 4945TIP3 H221145 -0.525 -2.842 -1.342 + 4946TIP3 OH221146 1.329 -2.841 -0.831 + 4946TIP3 H121147 1.317 -2.935 -0.852 + 4946TIP3 H221148 1.237 -2.817 -0.804 + 4947TIP3 OH221149 0.394 -2.920 -0.955 + 4947TIP3 H121150 0.402 -2.837 -0.903 + 4947TIP3 H221151 0.304 -2.949 -0.931 + 4948TIP3 OH221152 0.422 -2.539 -1.959 + 4948TIP3 H121153 0.426 -2.524 -2.055 + 4948TIP3 H221154 0.424 -2.448 -1.923 + 4949TIP3 OH221155 -0.199 -2.632 -1.797 + 4949TIP3 H121156 -0.178 -2.667 -1.708 + 4949TIP3 H221157 -0.289 -2.666 -1.809 + 4950TIP3 OH221158 0.751 -2.597 -2.240 + 4950TIP3 H121159 0.810 -2.661 -2.283 + 4950TIP3 H221160 0.747 -2.633 -2.148 + 4951TIP3 OH221161 0.691 -2.655 -1.961 + 4951TIP3 H121162 0.596 -2.639 -1.941 + 4951TIP3 H221163 0.710 -2.723 -1.894 + 4952TIP3 OH221164 1.009 -3.707 -0.795 + 4952TIP3 H121165 0.955 -3.666 -0.864 + 4952TIP3 H221166 1.013 -3.799 -0.826 + 4953TIP3 OH221167 -0.299 -3.030 -0.969 + 4953TIP3 H121168 -0.270 -3.075 -0.887 + 4953TIP3 H221169 -0.371 -3.085 -1.002 + 4954TIP3 OH221170 0.026 -4.219 -1.390 + 4954TIP3 H121171 -0.058 -4.243 -1.430 + 4954TIP3 H221172 0.003 -4.136 -1.346 + 4955TIP3 OH221173 0.482 -4.267 -1.033 + 4955TIP3 H121174 0.499 -4.306 -0.946 + 4955TIP3 H221175 0.386 -4.275 -1.039 + 4956TIP3 OH221176 0.781 -3.864 -0.986 + 4956TIP3 H121177 0.719 -3.873 -0.912 + 4956TIP3 H221178 0.772 -3.771 -1.012 + 4957TIP3 OH221179 0.877 -3.362 -2.362 + 4957TIP3 H121180 0.858 -3.380 -2.456 + 4957TIP3 H221181 0.971 -3.337 -2.366 + 4958TIP3 OH221182 0.441 -3.994 -2.315 + 4958TIP3 H121183 0.386 -4.002 -2.236 + 4958TIP3 H221184 0.393 -4.056 -2.375 + 4959TIP3 OH221185 0.004 -3.715 -1.264 + 4959TIP3 H121186 -0.047 -3.703 -1.183 + 4959TIP3 H221187 0.016 -3.624 -1.296 + 4960TIP3 OH221188 0.001 -3.705 -1.774 + 4960TIP3 H121189 -0.093 -3.723 -1.792 + 4960TIP3 H221190 0.040 -3.728 -1.861 + 4961TIP3 OH221191 0.569 -3.666 -1.875 + 4961TIP3 H121192 0.535 -3.576 -1.886 + 4961TIP3 H221193 0.640 -3.669 -1.941 + 4962TIP3 OH221194 0.482 -3.632 -0.760 + 4962TIP3 H121195 0.433 -3.708 -0.722 + 4962TIP3 H221196 0.571 -3.643 -0.720 + 4963TIP3 OH221197 -0.255 -3.698 -1.082 + 4963TIP3 H121198 -0.227 -3.666 -0.995 + 4963TIP3 H221199 -0.293 -3.785 -1.059 + 4964TIP3 OH221200 0.080 -3.937 -2.420 + 4964TIP3 H121201 0.047 -3.979 -2.338 + 4964TIP3 H221202 0.002 -3.931 -2.475 + 4965TIP3 OH221203 -0.571 -3.951 -1.718 + 4965TIP3 H121204 -0.517 -3.954 -1.637 + 4965TIP3 H221205 -0.518 -3.997 -1.783 + 4966TIP3 OH221206 -0.414 -3.911 -2.143 + 4966TIP3 H121207 -0.360 -3.861 -2.207 + 4966TIP3 H221208 -0.486 -3.847 -2.125 + 4967TIP3 OH221209 0.570 -3.557 -1.121 + 4967TIP3 H121210 0.582 -3.561 -1.218 + 4967TIP3 H221211 0.515 -3.634 -1.102 + 4968TIP3 OH221212 0.274 -3.965 -1.684 + 4968TIP3 H121213 0.183 -3.958 -1.651 + 4968TIP3 H221214 0.325 -3.953 -1.602 + 4969TIP3 OH221215 -0.260 -3.825 -1.807 + 4969TIP3 H121216 -0.344 -3.801 -1.850 + 4969TIP3 H221217 -0.235 -3.909 -1.850 + 4970TIP3 OH221218 0.101 -3.787 -2.032 + 4970TIP3 H121219 0.199 -3.786 -2.027 + 4970TIP3 H221220 0.082 -3.732 -2.109 + 4971TIP3 OH221221 0.716 -4.043 -1.374 + 4971TIP3 H121222 0.656 -4.036 -1.296 + 4971TIP3 H221223 0.652 -4.070 -1.441 + 4972TIP3 OH221224 -0.055 -3.665 -2.258 + 4972TIP3 H121225 -0.111 -3.697 -2.330 + 4972TIP3 H221226 0.028 -3.647 -2.306 + 4973TIP3 OH221227 1.012 -2.458 -0.706 + 4973TIP3 H121228 1.036 -2.413 -0.789 + 4973TIP3 H221229 1.081 -2.421 -0.647 + 4974TIP3 OH221230 -0.188 -3.196 -0.760 + 4974TIP3 H121231 -0.121 -3.186 -0.689 + 4974TIP3 H221232 -0.269 -3.201 -0.705 + 4975TIP3 OH221233 0.377 -3.730 -1.518 + 4975TIP3 H121234 0.468 -3.731 -1.546 + 4975TIP3 H221235 0.383 -3.757 -1.425 + 4976TIP3 OH221236 -0.105 -4.066 -1.865 + 4976TIP3 H121237 -0.149 -4.152 -1.855 + 4976TIP3 H221238 -0.020 -4.092 -1.905 + 4977TIP3 OH221239 0.275 -3.853 -1.258 + 4977TIP3 H121240 0.206 -3.786 -1.266 + 4977TIP3 H221241 0.329 -3.821 -1.183 + 4978TIP3 OH221242 0.293 -3.205 -2.079 + 4978TIP3 H121243 0.219 -3.261 -2.111 + 4978TIP3 H221244 0.278 -3.205 -1.982 + 4979TIP3 OH221245 0.992 -3.301 -1.221 + 4979TIP3 H121246 1.046 -3.246 -1.282 + 4979TIP3 H221247 0.907 -3.303 -1.267 + 4980TIP3 OH221248 0.710 -3.930 -2.312 + 4980TIP3 H121249 0.612 -3.939 -2.307 + 4980TIP3 H221250 0.729 -3.864 -2.243 + 4981TIP3 OH221251 0.452 -3.208 -0.946 + 4981TIP3 H121252 0.429 -3.240 -0.857 + 4981TIP3 H221253 0.427 -3.115 -0.942 + 4982TIP3 OH221254 0.772 -3.750 -2.099 + 4982TIP3 H121255 0.857 -3.763 -2.051 + 4982TIP3 H221256 0.780 -3.658 -2.131 + 4983TIP3 OH221257 -0.196 -3.275 -1.498 + 4983TIP3 H121258 -0.121 -3.293 -1.556 + 4983TIP3 H221259 -0.193 -3.352 -1.439 + 4984TIP3 OH221260 0.532 -3.073 -2.189 + 4984TIP3 H121261 0.510 -2.988 -2.146 + 4984TIP3 H221262 0.459 -3.129 -2.157 + 4985TIP3 OH221263 -0.465 -3.445 -0.968 + 4985TIP3 H121264 -0.450 -3.486 -0.881 + 4985TIP3 H221265 -0.529 -3.505 -1.010 + 4986TIP3 OH221266 0.231 -3.494 -0.769 + 4986TIP3 H121267 0.199 -3.516 -0.858 + 4986TIP3 H221268 0.324 -3.520 -0.776 + 4987TIP3 OH221269 0.689 -2.936 -0.994 + 4987TIP3 H121270 0.592 -2.941 -1.004 + 4987TIP3 H221271 0.699 -2.921 -0.899 + 4988TIP3 OH221272 1.239 -3.747 -2.120 + 4988TIP3 H121273 1.179 -3.764 -2.195 + 4988TIP3 H221274 1.249 -3.651 -2.130 + 4989TIP3 OH221275 1.282 -3.141 -0.839 + 4989TIP3 H121276 1.188 -3.120 -0.859 + 4989TIP3 H221277 1.316 -3.158 -0.929 + 4990TIP3 OH221278 1.053 -2.884 -2.112 + 4990TIP3 H121279 1.033 -2.958 -2.053 + 4990TIP3 H221280 1.112 -2.922 -2.177 + 4991TIP3 OH221281 0.003 -2.949 -1.789 + 4991TIP3 H121282 0.084 -2.896 -1.781 + 4991TIP3 H221283 -0.061 -2.877 -1.778 + 4992TIP3 OH221284 -0.359 -3.465 -2.307 + 4992TIP3 H121285 -0.300 -3.397 -2.271 + 4992TIP3 H221286 -0.446 -3.439 -2.272 + 4993TIP3 OH221287 0.227 -3.173 -1.817 + 4993TIP3 H121288 0.211 -3.083 -1.787 + 4993TIP3 H221289 0.178 -3.227 -1.754 + 4994TIP3 OH221290 0.246 -2.748 -1.172 + 4994TIP3 H121291 0.301 -2.671 -1.196 + 4994TIP3 H221292 0.306 -2.796 -1.113 + 4995TIP3 OH221293 0.089 -2.652 -1.848 + 4995TIP3 H121294 -0.006 -2.633 -1.837 + 4995TIP3 H221295 0.128 -2.566 -1.821 + 4996TIP3 OH221296 0.604 -3.161 -1.199 + 4996TIP3 H121297 0.559 -3.199 -1.121 + 4996TIP3 H221298 0.632 -3.242 -1.246 + 4997TIP3 OH221299 0.800 -3.042 -2.321 + 4997TIP3 H121300 0.845 -3.086 -2.247 + 4997TIP3 H221301 0.708 -3.056 -2.294 + 4998TIP3 OH221302 0.883 -2.715 -0.971 + 4998TIP3 H121303 0.806 -2.761 -1.010 + 4998TIP3 H221304 0.890 -2.635 -1.028 + 4999TIP3 OH221305 1.280 -2.613 -2.272 + 4999TIP3 H121306 1.350 -2.547 -2.287 + 4999TIP3 H221307 1.203 -2.553 -2.270 + 5000TIP3 OH221308 -0.334 -3.962 -1.008 + 5000TIP3 H121309 -0.425 -3.943 -1.038 + 5000TIP3 H221310 -0.350 -4.048 -0.963 + 5001TIP3 OH221311 0.899 -3.180 -2.085 + 5001TIP3 H121312 0.873 -3.253 -2.025 + 5001TIP3 H221313 0.996 -3.180 -2.073 + 5002TIP3 OH221314 -0.351 -2.804 -1.165 + 5002TIP3 H121315 -0.326 -2.894 -1.138 + 5002TIP3 H221316 -0.355 -2.762 -1.078 + 5003TIP3 OH221317 0.224 -2.937 -2.464 + 5003TIP3 H121318 0.257 -3.014 -2.513 + 5003TIP3 H221319 0.187 -2.978 -2.385 + 5004TIP3 OH221320 0.106 -2.989 -2.180 + 5004TIP3 H121321 0.173 -3.039 -2.129 + 5004TIP3 H221322 0.127 -2.896 -2.156 + 5005TIP3 OH221323 -0.190 -3.229 -2.129 + 5005TIP3 H121324 -0.280 -3.197 -2.111 + 5005TIP3 H221325 -0.155 -3.159 -2.187 + 5006TIP3 OH221326 0.555 -4.008 -1.141 + 5006TIP3 H121327 0.619 -3.978 -1.075 + 5006TIP3 H221328 0.523 -4.093 -1.105 + 5007TIP3 OH221329 0.644 -4.050 -2.014 + 5007TIP3 H121330 0.649 -3.988 -2.088 + 5007TIP3 H221331 0.677 -3.995 -1.940 + 5008TIP3 OH221332 0.401 -2.826 -2.130 + 5008TIP3 H121333 0.325 -2.769 -2.108 + 5008TIP3 H221334 0.444 -2.774 -2.199 + 5009TIP3 OH221335 0.370 -3.848 -1.926 + 5009TIP3 H121336 0.447 -3.789 -1.908 + 5009TIP3 H221337 0.341 -3.868 -1.835 + 5010TIP3 OH221338 0.399 -3.762 -1.012 + 5010TIP3 H121339 0.411 -3.707 -0.932 + 5010TIP3 H221340 0.459 -3.836 -0.994 + 5011TIP3 OH221341 0.437 -4.170 -1.825 + 5011TIP3 H121342 0.407 -4.094 -1.772 + 5011TIP3 H221343 0.499 -4.128 -1.887 + 5012TIP3 OH221344 0.123 -2.715 -2.129 + 5012TIP3 H121345 0.119 -2.633 -2.183 + 5012TIP3 H221346 0.112 -2.680 -2.039 + 5013TIP3 OH221347 -0.004 -4.052 -2.176 + 5013TIP3 H121348 -0.004 -3.970 -2.124 + 5013TIP3 H221349 0.086 -4.084 -2.155 + 5014TIP3 OH221350 1.040 -3.965 -0.932 + 5014TIP3 H121351 0.944 -3.951 -0.941 + 5014TIP3 H221352 1.060 -3.985 -1.025 + 5015TIP3 OH221353 0.885 -3.587 -1.547 + 5015TIP3 H121354 0.794 -3.566 -1.522 + 5015TIP3 H221355 0.917 -3.645 -1.475 + 5016TIP3 OH221356 -0.163 -2.966 -2.274 + 5016TIP3 H121357 -0.093 -2.911 -2.235 + 5016TIP3 H221358 -0.112 -3.008 -2.344 + 5017TIP3 OH221359 -0.347 -3.745 -2.364 + 5017TIP3 H121360 -0.336 -3.651 -2.341 + 5017TIP3 H221361 -0.434 -3.745 -2.406 + 5018TIP3 OH221362 0.984 -2.690 -1.386 + 5018TIP3 H121363 0.967 -2.606 -1.433 + 5018TIP3 H221364 1.076 -2.675 -1.358 + 5019TIP3 OH221365 -0.338 -4.243 -1.469 + 5019TIP3 H121366 -0.293 -4.243 -1.555 + 5019TIP3 H221367 -0.313 -4.332 -1.439 + 5020TIP3 OH221368 -0.355 -2.897 -1.863 + 5020TIP3 H121369 -0.428 -2.852 -1.817 + 5020TIP3 H221370 -0.330 -2.829 -1.928 + 5021TIP3 OH221371 0.068 -2.683 -0.563 + 5021TIP3 H121372 0.111 -2.768 -0.549 + 5021TIP3 H221373 0.002 -2.704 -0.631 + 5022TIP3 OH221374 0.449 -2.765 -2.416 + 5022TIP3 H121375 0.375 -2.829 -2.423 + 5022TIP3 H221376 0.522 -2.819 -2.450 + 5023TIP3 OH221377 0.690 -2.863 -0.704 + 5023TIP3 H121378 0.650 -2.945 -0.669 + 5023TIP3 H221379 0.759 -2.844 -0.639 + 5024TIP3 OH221380 0.911 -2.776 -2.404 + 5024TIP3 H121381 0.928 -2.855 -2.349 + 5024TIP3 H221382 0.991 -2.771 -2.458 + 5025TIP3 OH221383 -0.429 -3.239 -0.635 + 5025TIP3 H121384 -0.425 -3.328 -0.673 + 5025TIP3 H221385 -0.508 -3.204 -0.681 + 5026TIP3 OH221386 -0.010 -3.195 -2.426 + 5026TIP3 H121387 0.012 -3.255 -2.353 + 5026TIP3 H221388 0.074 -3.194 -2.475 + 5027TIP3 OH221389 0.234 -3.216 -0.696 + 5027TIP3 H121390 0.205 -3.182 -0.782 + 5027TIP3 H221391 0.241 -3.312 -0.711 + 5028TIP3 OH221392 0.510 -3.061 -2.469 + 5028TIP3 H121393 0.512 -3.065 -2.371 + 5028TIP3 H221394 0.510 -3.157 -2.489 + 5029TIP3 OH221395 0.771 -3.251 -0.946 + 5029TIP3 H121396 0.847 -3.202 -0.979 + 5029TIP3 H221397 0.698 -3.190 -0.965 + 5030TIP3 OH221398 -0.345 -3.526 -0.715 + 5030TIP3 H121399 -0.269 -3.586 -0.711 + 5030TIP3 H221400 -0.349 -3.496 -0.623 + 5031TIP3 OH221401 0.097 -3.384 -2.197 + 5031TIP3 H121402 0.048 -3.443 -2.138 + 5031TIP3 H221403 0.133 -3.449 -2.261 + 5032TIP3 OH221404 0.020 -3.610 -0.975 + 5032TIP3 H121405 -0.032 -3.531 -0.951 + 5032TIP3 H221406 0.090 -3.572 -1.031 + 5033TIP3 OH221407 0.196 -3.581 -2.368 + 5033TIP3 H121408 0.192 -3.577 -2.465 + 5033TIP3 H221409 0.292 -3.589 -2.353 + 5034TIP3 OH221410 0.552 -3.338 -0.613 + 5034TIP3 H121411 0.641 -3.357 -0.647 + 5034TIP3 H221412 0.527 -3.422 -0.574 + 5035TIP3 OH221413 1.147 -3.332 -2.438 + 5035TIP3 H121414 1.135 -3.373 -2.525 + 5035TIP3 H221415 1.136 -3.237 -2.461 + 5036TIP3 OH221416 0.080 -3.879 -0.859 + 5036TIP3 H121417 0.091 -3.943 -0.932 + 5036TIP3 H221418 0.061 -3.797 -0.908 + 5037TIP3 OH221419 0.119 -4.040 -1.118 + 5037TIP3 H121420 0.173 -3.981 -1.176 + 5037TIP3 H221421 0.028 -4.025 -1.152 + 5038TIP3 OH221422 0.264 -3.491 -1.075 + 5038TIP3 H121423 0.356 -3.495 -1.107 + 5038TIP3 H221424 0.238 -3.401 -1.103 + 5039TIP3 OH221425 0.726 -3.693 -0.595 + 5039TIP3 H121426 0.746 -3.786 -0.573 + 5039TIP3 H221427 0.814 -3.654 -0.599 + 5040TIP3 OH221428 0.826 -3.416 -0.740 + 5040TIP3 H121429 0.789 -3.355 -0.807 + 5040TIP3 H221430 0.912 -3.434 -0.781 + 5041TIP3 OH221431 -0.097 -3.696 -0.674 + 5041TIP3 H121432 -0.149 -3.778 -0.674 + 5041TIP3 H221433 -0.016 -3.724 -0.719 + 5042TIP3 OH221434 0.165 -4.279 -0.997 + 5042TIP3 H121435 0.181 -4.188 -1.031 + 5042TIP3 H221436 0.071 -4.285 -1.016 + 5043TIP3 OH221437 0.317 -3.848 -0.696 + 5043TIP3 H121438 0.282 -3.871 -0.608 + 5043TIP3 H221439 0.236 -3.864 -0.749 + 5044TIP3 OH221440 0.572 -3.947 -0.803 + 5044TIP3 H121441 0.484 -3.930 -0.765 + 5044TIP3 H221442 0.610 -4.009 -0.738 + 5045TIP3 OH221443 0.749 -4.137 -0.630 + 5045TIP3 H121444 0.730 -4.223 -0.590 + 5045TIP3 H221445 0.731 -4.076 -0.557 + 5046TIP3 OH221446 -0.216 -3.963 -0.686 + 5046TIP3 H121447 -0.245 -4.021 -0.759 + 5046TIP3 H221448 -0.266 -3.997 -0.611 + 5047TIP3 OH221449 0.276 -4.147 -0.583 + 5047TIP3 H121450 0.254 -4.227 -0.635 + 5047TIP3 H221451 0.193 -4.096 -0.586 + 5048TIP3 OH221452 0.172 -2.463 -2.263 + 5048TIP3 H121453 0.266 -2.448 -2.246 + 5048TIP3 H221454 0.161 -2.412 -2.344 + 5049TIP3 OH221455 -0.437 -3.025 -2.301 + 5049TIP3 H121456 -0.342 -3.000 -2.295 + 5049TIP3 H221457 -0.435 -3.097 -2.367 + 5050TIP3 OH221458 -0.592 -2.463 -1.782 + 5050TIP3 H121459 -0.633 -2.509 -1.857 + 5050TIP3 H221460 -0.560 -2.537 -1.728 + 5051TIP3 OH221461 -0.491 -2.703 -1.640 + 5051TIP3 H121462 -0.526 -2.785 -1.602 + 5051TIP3 H221463 -0.458 -2.662 -1.558 + 5052TIP3 OH221464 1.256 -2.575 -1.335 + 5052TIP3 H121465 1.268 -2.572 -1.239 + 5052TIP3 H221466 1.342 -2.542 -1.365 + 5053TIP3 OH221467 1.245 -2.628 -1.048 + 5053TIP3 H121468 1.193 -2.703 -1.081 + 5053TIP3 H221469 1.301 -2.671 -0.982 + 5054TIP3 OH221470 1.047 -3.084 -0.615 + 5054TIP3 H121471 0.958 -3.076 -0.578 + 5054TIP3 H221472 1.090 -3.002 -0.586 + 5055TIP3 OH221473 1.186 -3.195 -2.045 + 5055TIP3 H121474 1.276 -3.163 -2.026 + 5055TIP3 H221475 1.175 -3.258 -1.971 + 5056TIP3 OH221476 1.231 -3.400 -1.848 + 5056TIP3 H121477 1.164 -3.456 -1.804 + 5056TIP3 H221478 1.298 -3.387 -1.778 + 5057TIP3 OH221479 1.202 -3.151 -1.342 + 5057TIP3 H121480 1.262 -3.199 -1.401 + 5057TIP3 H221481 1.212 -3.060 -1.374 + 5058TIP3 OH221482 1.074 -2.859 -1.123 + 5058TIP3 H121483 1.002 -2.818 -1.073 + 5058TIP3 H221484 1.027 -2.893 -1.202 + 5059TIP3 OH221485 1.260 -3.454 -2.190 + 5059TIP3 H121486 1.206 -3.424 -2.266 + 5059TIP3 H221487 1.243 -3.382 -2.127 + 5060TIP3 OH221488 1.083 -3.698 -2.363 + 5060TIP3 H121489 1.111 -3.638 -2.434 + 5060TIP3 H221490 1.059 -3.779 -2.412 + 5061TIP3 OH221491 1.037 -3.590 -1.765 + 5061TIP3 H121492 1.018 -3.683 -1.782 + 5061TIP3 H221493 0.991 -3.578 -1.678 + 5062TIP3 OH221494 -0.491 -3.365 -1.395 + 5062TIP3 H121495 -0.461 -3.358 -1.487 + 5062TIP3 H221496 -0.407 -3.385 -1.349 + 5063TIP3 OH221497 1.086 -3.394 -0.852 + 5063TIP3 H121498 1.161 -3.454 -0.833 + 5063TIP3 H221499 1.130 -3.310 -0.871 + 5064TIP3 OH221500 1.241 -3.583 -0.728 + 5064TIP3 H121501 1.161 -3.635 -0.752 + 5064TIP3 H221502 1.310 -3.653 -0.730 + 5065TIP3 OH221503 1.027 -3.970 -2.447 + 5065TIP3 H121504 1.085 -4.012 -2.381 + 5065TIP3 H221505 0.943 -4.017 -2.436 + 5066TIP3 OH221506 1.005 -3.826 -1.948 + 5066TIP3 H121507 1.021 -3.923 -1.940 + 5066TIP3 H221508 1.089 -3.796 -1.985 + 5067TIP3 OH221509 1.032 -3.783 -1.406 + 5067TIP3 H121510 1.128 -3.766 -1.408 + 5067TIP3 H221511 1.015 -3.774 -1.311 + 5068TIP3 OH221512 1.050 -3.707 -1.122 + 5068TIP3 H121513 0.966 -3.666 -1.093 + 5068TIP3 H221514 1.103 -3.628 -1.143 + 5069TIP3 OH221515 -0.507 -3.836 -0.743 + 5069TIP3 H121516 -0.414 -3.857 -0.760 + 5069TIP3 H221517 -0.548 -3.924 -0.744 + 5070TIP3 OH221518 1.269 -4.275 -0.543 + 5070TIP3 H121519 1.309 -4.359 -0.569 + 5070TIP3 H221520 1.266 -4.219 -0.623 + 5071TIP3 OH221521 1.042 -4.099 -1.940 + 5071TIP3 H121522 1.058 -4.145 -1.856 + 5071TIP3 H221523 0.975 -4.157 -1.981 + 5072TIP3 OH221524 -0.430 -3.990 -1.477 + 5072TIP3 H121525 -0.400 -4.082 -1.464 + 5072TIP3 H221526 -0.356 -3.940 -1.437 + 5073TIP3 OH221527 -0.570 -3.729 -1.373 + 5073TIP3 H121528 -0.508 -3.730 -1.448 + 5073TIP3 H221529 -0.535 -3.656 -1.320 + 5074TIP3 OH221530 1.243 -4.113 -0.759 + 5074TIP3 H121531 1.159 -4.064 -0.751 + 5074TIP3 H221532 1.233 -4.146 -0.850 + 5075TIP3 OH221533 1.250 -4.059 -2.279 + 5075TIP3 H121534 1.271 -4.144 -2.322 + 5075TIP3 H221535 1.336 -4.015 -2.274 + 5076TIP3 OH221536 -0.516 -4.104 -1.966 + 5076TIP3 H121537 -0.611 -4.094 -1.985 + 5076TIP3 H221538 -0.476 -4.034 -2.023 + 5077TIP3 OH221539 0.942 -2.565 -1.756 + 5077TIP3 H121540 0.994 -2.593 -1.834 + 5077TIP3 H221541 1.011 -2.531 -1.698 + 5078TIP3 OH221542 -0.541 -4.127 -1.112 + 5078TIP3 H121543 -0.534 -4.221 -1.087 + 5078TIP3 H221544 -0.559 -4.135 -1.207 + 5079TIP3 OH221545 -0.030 -2.802 -1.117 + 5079TIP3 H121546 -0.065 -2.715 -1.143 + 5079TIP3 H221547 0.066 -2.786 -1.130 + 5080TIP3 OH221548 0.421 -2.671 -0.814 + 5080TIP3 H121549 0.432 -2.682 -0.719 + 5080TIP3 H221550 0.503 -2.622 -0.839 + 5081TIP3 OH221551 0.649 -2.524 -0.881 + 5081TIP3 H121552 0.720 -2.585 -0.905 + 5081TIP3 H221553 0.679 -2.490 -0.795 + 5082TIP3 OH221554 1.106 -4.278 -0.968 + 5082TIP3 H121555 1.057 -4.213 -1.022 + 5082TIP3 H221556 1.127 -4.344 -1.036 + 5083TIP3 OH221557 -0.305 -2.491 -1.092 + 5083TIP3 H121558 -0.373 -2.428 -1.119 + 5083TIP3 H221559 -0.324 -2.497 -0.997 + 5084TIP3 OH221560 -0.051 -2.528 -1.228 + 5084TIP3 H121561 -0.134 -2.506 -1.183 + 5084TIP3 H221562 -0.043 -2.454 -1.292 + 5085TIP3 OH221563 0.430 -2.526 -1.270 + 5085TIP3 H121564 0.393 -2.477 -1.346 + 5085TIP3 H221565 0.439 -2.454 -1.204 + 5086TIP3 OH221566 0.665 -2.651 -1.178 + 5086TIP3 H121567 0.579 -2.616 -1.209 + 5086TIP3 H221568 0.720 -2.572 -1.177 + 5087TIP3 OH221569 0.918 -2.483 -1.155 + 5087TIP3 H121570 0.916 -2.387 -1.173 + 5087TIP3 H221571 0.946 -2.516 -1.242 + 5088TIP3 OH221572 -0.340 -2.628 -1.389 + 5088TIP3 H121573 -0.343 -2.669 -1.300 + 5088TIP3 H221574 -0.256 -2.663 -1.421 + 5089TIP3 OH221575 -0.128 -2.755 -1.555 + 5089TIP3 H121576 -0.148 -2.841 -1.512 + 5089TIP3 H221577 -0.043 -2.731 -1.513 + 5090TIP3 OH221578 0.138 -2.705 -1.453 + 5090TIP3 H121579 0.162 -2.798 -1.470 + 5090TIP3 H221580 0.148 -2.701 -1.357 + 5091TIP3 OH221581 0.477 -4.115 -1.521 + 5091TIP3 H121582 0.410 -4.182 -1.499 + 5091TIP3 H221583 0.532 -4.161 -1.585 + 5092TIP3 OH221584 0.997 -4.340 -1.488 + 5092TIP3 H121585 1.059 -4.288 -1.541 + 5092TIP3 H221586 0.912 -4.298 -1.508 + 5093TIP3 OH221587 1.202 -4.228 -1.695 + 5093TIP3 H121588 1.247 -4.242 -1.779 + 5093TIP3 H221589 1.211 -4.132 -1.682 + 5094TIP3 OH221590 -0.292 -4.285 -1.798 + 5094TIP3 H121591 -0.385 -4.306 -1.812 + 5094TIP3 H221592 -0.260 -4.364 -1.754 + 5095TIP3 OH221593 -0.434 -4.291 -2.169 + 5095TIP3 H121594 -0.388 -4.242 -2.240 + 5095TIP3 H221595 -0.471 -4.218 -2.116 + 5096TIP3 OH221596 0.162 -4.257 -1.786 + 5096TIP3 H121597 0.254 -4.224 -1.783 + 5096TIP3 H221598 0.148 -4.282 -1.694 + 5097TIP3 OH221599 0.705 -4.266 -1.633 + 5097TIP3 H121600 0.745 -4.261 -1.721 + 5097TIP3 H221601 0.704 -4.361 -1.613 + 5098TIP3 OH221602 0.825 -4.273 -2.034 + 5098TIP3 H121603 0.751 -4.209 -2.048 + 5098TIP3 H221604 0.780 -4.358 -2.040 + 5099TIP3 OH221605 -0.394 -2.696 -2.065 + 5099TIP3 H121606 -0.461 -2.706 -2.134 + 5099TIP3 H221607 -0.387 -2.599 -2.063 + 5100TIP3 OH221608 -0.243 -4.125 -2.326 + 5100TIP3 H121609 -0.172 -4.162 -2.382 + 5100TIP3 H221610 -0.189 -4.074 -2.262 + 5101TIP3 OH221611 0.271 -4.059 -2.091 + 5101TIP3 H121612 0.302 -4.141 -2.048 + 5101TIP3 H221613 0.300 -3.990 -2.028 + 5102TIP3 OH221614 0.476 -2.513 -2.251 + 5102TIP3 H121615 0.573 -2.512 -2.256 + 5102TIP3 H221616 0.457 -2.579 -2.321 + 5103TIP3 OH221617 1.128 -2.611 -1.996 + 5103TIP3 H121618 1.104 -2.695 -2.039 + 5103TIP3 H221619 1.122 -2.549 -2.070 + 5104TIP3 OH221620 -0.331 -4.178 -0.845 + 5104TIP3 H121621 -0.375 -4.259 -0.816 + 5104TIP3 H221622 -0.242 -4.214 -0.858 + 5105TIP3 OH221623 -0.038 -4.278 -0.582 + 5105TIP3 H121624 0.049 -4.304 -0.619 + 5105TIP3 H221625 -0.063 -4.358 -0.534 + 5106TIP3 OH221626 -0.250 -2.606 -2.382 + 5106TIP3 H121627 -0.267 -2.573 -2.293 + 5106TIP3 H221628 -0.167 -2.656 -2.371 + 5107TIP3 OH221629 1.074 -2.736 -0.752 + 5107TIP3 H121630 1.002 -2.752 -0.816 + 5107TIP3 H221631 1.061 -2.641 -0.736 + 5108TIP3 OH221632 2.497 -3.368 -1.744 + 5108TIP3 H121633 2.496 -3.272 -1.727 + 5108TIP3 H221634 2.418 -3.378 -1.798 + 5109TIP3 OH221635 2.384 -3.424 -1.436 + 5109TIP3 H121636 2.380 -3.476 -1.355 + 5109TIP3 H221637 2.352 -3.487 -1.502 + 5110TIP3 OH221638 1.632 -3.465 -1.269 + 5110TIP3 H121639 1.628 -3.539 -1.205 + 5110TIP3 H221640 1.699 -3.408 -1.228 + 5111TIP3 OH221641 2.753 -3.144 -1.598 + 5111TIP3 H121642 2.715 -3.211 -1.540 + 5111TIP3 H221643 2.781 -3.077 -1.533 + 5112TIP3 OH221644 1.696 -2.999 -1.419 + 5112TIP3 H121645 1.671 -3.091 -1.442 + 5112TIP3 H221646 1.788 -3.012 -1.394 + 5113TIP3 OH221647 1.395 -3.661 -1.881 + 5113TIP3 H121648 1.356 -3.574 -1.867 + 5113TIP3 H221649 1.320 -3.710 -1.915 + 5114TIP3 OH221650 1.476 -3.413 -1.694 + 5114TIP3 H121651 1.489 -3.496 -1.644 + 5114TIP3 H221652 1.560 -3.404 -1.740 + 5115TIP3 OH221653 2.451 -2.616 -1.548 + 5115TIP3 H121654 2.513 -2.685 -1.577 + 5115TIP3 H221655 2.428 -2.645 -1.459 + 5116TIP3 OH221656 2.231 -3.172 -1.379 + 5116TIP3 H121657 2.265 -3.244 -1.435 + 5116TIP3 H221658 2.311 -3.155 -1.326 + 5117TIP3 OH221659 3.087 -4.018 -1.324 + 5117TIP3 H121660 3.116 -3.978 -1.241 + 5117TIP3 H221661 3.153 -3.981 -1.385 + 5118TIP3 OH221662 2.561 -3.740 -1.326 + 5118TIP3 H121663 2.578 -3.836 -1.325 + 5118TIP3 H221664 2.550 -3.724 -1.421 + 5119TIP3 OH221665 1.857 -3.942 -1.617 + 5119TIP3 H121666 1.872 -3.856 -1.661 + 5119TIP3 H221667 1.822 -3.993 -1.692 + 5120TIP3 OH221668 2.645 -3.926 -1.786 + 5120TIP3 H121669 2.706 -3.963 -1.719 + 5120TIP3 H221670 2.707 -3.874 -1.841 + 5121TIP3 OH221671 1.528 -3.661 -1.570 + 5121TIP3 H121672 1.586 -3.711 -1.510 + 5121TIP3 H221673 1.534 -3.713 -1.652 + 5122TIP3 OH221674 2.066 -3.525 -1.625 + 5122TIP3 H121675 2.135 -3.580 -1.583 + 5122TIP3 H221676 2.013 -3.592 -1.672 + 5123TIP3 OH221677 3.180 -3.847 -1.058 + 5123TIP3 H121678 3.103 -3.796 -1.089 + 5123TIP3 H221679 3.145 -3.888 -0.978 + 5124TIP3 OH221680 1.737 -4.056 -1.201 + 5124TIP3 H121681 1.703 -4.000 -1.273 + 5124TIP3 H221682 1.669 -4.037 -1.133 + 5125TIP3 OH221683 2.491 -3.080 -1.865 + 5125TIP3 H121684 2.453 -3.103 -1.950 + 5125TIP3 H221685 2.444 -2.997 -1.844 + 5126TIP3 OH221686 2.030 -3.270 -1.192 + 5126TIP3 H121687 1.957 -3.210 -1.165 + 5126TIP3 H221688 2.093 -3.208 -1.233 + 5127TIP3 OH221689 2.840 -4.018 -1.581 + 5127TIP3 H121690 2.783 -4.059 -1.514 + 5127TIP3 H221691 2.885 -3.950 -1.528 + 5128TIP3 OH221692 1.698 -3.857 -1.407 + 5128TIP3 H121693 1.760 -3.795 -1.363 + 5128TIP3 H221694 1.755 -3.890 -1.480 + 5129TIP3 OH221695 1.829 -3.083 -1.119 + 5129TIP3 H121696 1.827 -2.990 -1.148 + 5129TIP3 H221697 1.742 -3.088 -1.074 + 5130TIP3 OH221698 1.463 -3.112 -2.030 + 5130TIP3 H121699 1.441 -3.061 -2.110 + 5130TIP3 H221700 1.479 -3.042 -1.963 + 5131TIP3 OH221701 2.818 -2.936 -1.373 + 5131TIP3 H121702 2.722 -2.918 -1.363 + 5131TIP3 H221703 2.855 -2.850 -1.397 + 5132TIP3 OH221704 2.849 -4.111 -1.181 + 5132TIP3 H121705 2.768 -4.077 -1.222 + 5132TIP3 H221706 2.915 -4.095 -1.251 + 5133TIP3 OH221707 2.159 4.381 -1.480 + 5133TIP3 H121708 2.155 4.286 -1.467 + 5133TIP3 H221709 2.072 4.413 -1.447 + 5134TIP3 OH221710 2.637 -2.773 -1.698 + 5134TIP3 H121711 2.687 -2.852 -1.726 + 5134TIP3 H221712 2.704 -2.703 -1.705 + 5135TIP3 OH221713 2.787 -2.992 -1.839 + 5135TIP3 H121714 2.723 -3.035 -1.898 + 5135TIP3 H221715 2.781 -3.049 -1.760 + 5136TIP3 OH221716 2.935 -3.113 -0.981 + 5136TIP3 H121717 2.925 -3.170 -1.059 + 5136TIP3 H221718 2.941 -3.024 -1.023 + 5137TIP3 OH221719 2.361 -3.417 -2.016 + 5137TIP3 H121720 2.294 -3.354 -2.050 + 5137TIP3 H221721 2.432 -3.408 -2.081 + 5138TIP3 OH221722 2.391 -3.596 -2.310 + 5138TIP3 H121723 2.459 -3.565 -2.249 + 5138TIP3 H221724 2.444 -3.652 -2.369 + 5139TIP3 OH221725 3.111 -3.489 -1.193 + 5139TIP3 H121726 3.039 -3.424 -1.183 + 5139TIP3 H221727 3.159 -3.452 -1.270 + 5140TIP3 OH221728 2.713 -3.416 -1.908 + 5140TIP3 H121729 2.644 -3.392 -1.842 + 5140TIP3 H221730 2.773 -3.469 -1.853 + 5141TIP3 OH221731 2.697 -3.562 -1.025 + 5141TIP3 H121732 2.703 -3.482 -0.971 + 5141TIP3 H221733 2.632 -3.530 -1.090 + 5142TIP3 OH221734 1.872 -3.337 -1.730 + 5142TIP3 H121735 1.841 -3.381 -1.812 + 5142TIP3 H221736 1.938 -3.401 -1.697 + 5143TIP3 OH221737 2.009 -2.997 -1.457 + 5143TIP3 H121738 1.998 -3.037 -1.544 + 5143TIP3 H221739 2.088 -3.042 -1.423 + 5144TIP3 OH221740 1.934 -3.459 -1.381 + 5144TIP3 H121741 1.990 -3.451 -1.460 + 5144TIP3 H221742 1.969 -3.389 -1.322 + 5145TIP3 OH221743 2.531 -2.904 -1.324 + 5145TIP3 H121744 2.526 -2.836 -1.254 + 5145TIP3 H221745 2.508 -2.986 -1.277 + 5146TIP3 OH221746 2.014 -3.026 -0.897 + 5146TIP3 H121747 1.965 -2.958 -0.848 + 5146TIP3 H221748 1.950 -3.050 -0.966 + 5147TIP3 OH221749 2.611 -3.474 -2.162 + 5147TIP3 H121750 2.655 -3.442 -2.080 + 5147TIP3 H221751 2.659 -3.421 -2.230 + 5148TIP3 OH221752 1.708 -3.387 -0.985 + 5148TIP3 H121753 1.714 -3.327 -0.909 + 5148TIP3 H221754 1.612 -3.398 -0.993 + 5149TIP3 OH221755 2.354 -2.810 -1.806 + 5149TIP3 H121756 2.400 -2.781 -1.726 + 5149TIP3 H221757 2.304 -2.731 -1.832 + 5150TIP3 OH221758 1.826 -2.810 -0.817 + 5150TIP3 H121759 1.813 -2.802 -0.913 + 5150TIP3 H221760 1.737 -2.833 -0.784 + 5151TIP3 OH221761 2.991 -4.338 -2.163 + 5151TIP3 H121762 2.897 -4.324 -2.143 + 5151TIP3 H221763 3.013 -4.255 -2.207 + 5152TIP3 OH221764 1.765 -3.464 -1.977 + 5152TIP3 H121765 1.744 -3.387 -2.032 + 5152TIP3 H221766 1.697 -3.527 -2.003 + 5153TIP3 OH221767 3.091 -2.881 -2.362 + 5153TIP3 H121768 3.107 -2.788 -2.337 + 5153TIP3 H221769 3.177 -2.923 -2.340 + 5154TIP3 OH221770 1.373 -3.196 -1.104 + 5154TIP3 H121771 1.325 -3.195 -1.189 + 5154TIP3 H221772 1.383 -3.292 -1.088 + 5155TIP3 OH221773 1.377 -2.902 -1.413 + 5155TIP3 H121774 1.469 -2.932 -1.405 + 5155TIP3 H221775 1.369 -2.843 -1.337 + 5156TIP3 OH221776 3.217 -2.846 -0.826 + 5156TIP3 H121777 3.201 -2.939 -0.850 + 5156TIP3 H221778 3.125 -2.818 -0.805 + 5157TIP3 OH221779 2.279 -2.920 -0.954 + 5157TIP3 H121780 2.288 -2.837 -0.902 + 5157TIP3 H221781 2.189 -2.948 -0.930 + 5158TIP3 OH221782 2.309 -2.538 -1.958 + 5158TIP3 H121783 2.308 -2.525 -2.054 + 5158TIP3 H221784 2.310 -2.447 -1.923 + 5159TIP3 OH221785 1.689 -2.625 -1.795 + 5159TIP3 H121786 1.704 -2.669 -1.709 + 5159TIP3 H221787 1.604 -2.664 -1.821 + 5160TIP3 OH221788 2.637 -2.597 -2.241 + 5160TIP3 H121789 2.694 -2.664 -2.283 + 5160TIP3 H221790 2.631 -2.631 -2.149 + 5161TIP3 OH221791 2.577 -2.654 -1.961 + 5161TIP3 H121792 2.482 -2.638 -1.944 + 5161TIP3 H221793 2.595 -2.721 -1.893 + 5162TIP3 OH221794 2.895 -3.709 -0.794 + 5162TIP3 H121795 2.842 -3.668 -0.864 + 5162TIP3 H221796 2.901 -3.801 -0.824 + 5163TIP3 OH221797 1.590 -3.041 -0.981 + 5163TIP3 H121798 1.616 -3.087 -0.898 + 5163TIP3 H221799 1.516 -3.095 -1.013 + 5164TIP3 OH221800 1.909 -4.219 -1.390 + 5164TIP3 H121801 1.824 -4.236 -1.432 + 5164TIP3 H221802 1.890 -4.136 -1.344 + 5165TIP3 OH221803 2.365 -4.263 -1.031 + 5165TIP3 H121804 2.385 -4.309 -0.949 + 5165TIP3 H221805 2.270 -4.277 -1.039 + 5166TIP3 OH221806 2.664 -3.863 -0.989 + 5166TIP3 H121807 2.605 -3.875 -0.912 + 5166TIP3 H221808 2.658 -3.767 -1.006 + 5167TIP3 OH221809 2.763 -3.365 -2.363 + 5167TIP3 H121810 2.744 -3.380 -2.457 + 5167TIP3 H221811 2.855 -3.336 -2.367 + 5168TIP3 OH221812 2.330 -3.996 -2.316 + 5168TIP3 H121813 2.275 -4.004 -2.236 + 5168TIP3 H221814 2.279 -4.054 -2.376 + 5169TIP3 OH221815 1.895 -3.716 -1.262 + 5169TIP3 H121816 1.835 -3.703 -1.186 + 5169TIP3 H221817 1.903 -3.625 -1.297 + 5170TIP3 OH221818 1.889 -3.709 -1.773 + 5170TIP3 H121819 1.793 -3.717 -1.788 + 5170TIP3 H221820 1.923 -3.726 -1.863 + 5171TIP3 OH221821 2.451 -3.652 -1.898 + 5171TIP3 H121822 2.410 -3.569 -1.928 + 5171TIP3 H221823 2.517 -3.666 -1.967 + 5172TIP3 OH221824 2.371 -3.633 -0.765 + 5172TIP3 H121825 2.318 -3.706 -0.725 + 5172TIP3 H221826 2.457 -3.644 -0.720 + 5173TIP3 OH221827 2.536 -3.712 -1.618 + 5173TIP3 H121828 2.507 -3.651 -1.689 + 5173TIP3 H221829 2.552 -3.792 -1.671 + 5174TIP3 OH221830 1.634 -3.698 -1.081 + 5174TIP3 H121831 1.655 -3.667 -0.993 + 5174TIP3 H221832 1.592 -3.784 -1.061 + 5175TIP3 OH221833 1.968 -3.944 -2.422 + 5175TIP3 H121834 1.933 -3.978 -2.338 + 5175TIP3 H221835 1.888 -3.927 -2.473 + 5176TIP3 OH221836 1.313 -3.954 -1.717 + 5176TIP3 H121837 1.368 -3.955 -1.636 + 5176TIP3 H221838 1.370 -3.995 -1.783 + 5177TIP3 OH221839 1.471 -3.911 -2.145 + 5177TIP3 H121840 1.525 -3.859 -2.207 + 5177TIP3 H221841 1.400 -3.847 -2.125 + 5178TIP3 OH221842 2.444 -3.544 -1.174 + 5178TIP3 H121843 2.489 -3.617 -1.222 + 5178TIP3 H221844 2.413 -3.589 -1.094 + 5179TIP3 OH221845 2.167 -3.945 -1.676 + 5179TIP3 H121846 2.072 -3.957 -1.655 + 5179TIP3 H221847 2.208 -3.970 -1.591 + 5180TIP3 OH221848 1.624 -3.826 -1.804 + 5180TIP3 H121849 1.542 -3.797 -1.849 + 5180TIP3 H221850 1.649 -3.908 -1.852 + 5181TIP3 OH221851 1.987 -3.793 -2.036 + 5181TIP3 H121852 2.083 -3.782 -2.032 + 5181TIP3 H221853 1.959 -3.733 -2.107 + 5182TIP3 OH221854 2.601 -4.033 -1.373 + 5182TIP3 H121855 2.541 -4.034 -1.295 + 5182TIP3 H221856 2.539 -4.064 -1.441 + 5183TIP3 OH221857 1.834 -3.674 -2.259 + 5183TIP3 H121858 1.774 -3.695 -2.332 + 5183TIP3 H221859 1.914 -3.648 -2.307 + 5184TIP3 OH221860 2.906 -2.457 -0.704 + 5184TIP3 H121861 2.925 -2.414 -0.789 + 5184TIP3 H221862 2.977 -2.424 -0.647 + 5185TIP3 OH221863 1.696 -3.196 -0.762 + 5185TIP3 H121864 1.764 -3.186 -0.691 + 5185TIP3 H221865 1.616 -3.195 -0.706 + 5186TIP3 OH221866 2.268 -3.695 -1.489 + 5186TIP3 H121867 2.341 -3.739 -1.535 + 5186TIP3 H221868 2.251 -3.755 -1.414 + 5187TIP3 OH221869 1.781 -4.067 -1.868 + 5187TIP3 H121870 1.736 -4.152 -1.854 + 5187TIP3 H221871 1.867 -4.094 -1.902 + 5188TIP3 OH221872 2.165 -3.848 -1.263 + 5188TIP3 H121873 2.089 -3.788 -1.263 + 5188TIP3 H221874 2.214 -3.821 -1.183 + 5189TIP3 OH221875 2.180 -3.211 -2.075 + 5189TIP3 H121876 2.103 -3.260 -2.110 + 5189TIP3 H221877 2.159 -3.204 -1.979 + 5190TIP3 OH221878 2.902 -3.298 -1.201 + 5190TIP3 H121879 2.952 -3.241 -1.264 + 5190TIP3 H221880 2.816 -3.306 -1.247 + 5191TIP3 OH221881 2.597 -3.931 -2.314 + 5191TIP3 H121882 2.498 -3.939 -2.311 + 5191TIP3 H221883 2.615 -3.862 -2.246 + 5192TIP3 OH221884 2.341 -3.210 -0.943 + 5192TIP3 H121885 2.313 -3.239 -0.854 + 5192TIP3 H221886 2.314 -3.116 -0.943 + 5193TIP3 OH221887 2.662 -3.749 -2.100 + 5193TIP3 H121888 2.748 -3.760 -2.056 + 5193TIP3 H221889 2.668 -3.658 -2.135 + 5194TIP3 OH221890 1.694 -3.270 -1.492 + 5194TIP3 H121891 1.749 -3.282 -1.571 + 5194TIP3 H221892 1.702 -3.357 -1.449 + 5195TIP3 OH221893 2.418 -3.073 -2.184 + 5195TIP3 H121894 2.393 -2.987 -2.145 + 5195TIP3 H221895 2.343 -3.128 -2.155 + 5196TIP3 OH221896 1.420 -3.444 -0.967 + 5196TIP3 H121897 1.434 -3.489 -0.881 + 5196TIP3 H221898 1.356 -3.503 -1.012 + 5197TIP3 OH221899 2.116 -3.494 -0.767 + 5197TIP3 H121900 2.081 -3.517 -0.855 + 5197TIP3 H221901 2.210 -3.519 -0.778 + 5198TIP3 OH221902 2.568 -2.956 -0.995 + 5198TIP3 H121903 2.472 -2.940 -1.000 + 5198TIP3 H221904 2.588 -2.923 -0.905 + 5199TIP3 OH221905 3.121 -3.746 -2.118 + 5199TIP3 H121906 3.065 -3.761 -2.198 + 5199TIP3 H221907 3.135 -3.650 -2.130 + 5200TIP3 OH221908 3.168 -3.144 -0.838 + 5200TIP3 H121909 3.074 -3.121 -0.857 + 5200TIP3 H221910 3.201 -3.158 -0.929 + 5201TIP3 OH221911 2.935 -2.885 -2.115 + 5201TIP3 H121912 2.918 -2.957 -2.051 + 5201TIP3 H221913 3.000 -2.924 -2.175 + 5202TIP3 OH221914 2.668 -3.350 -1.370 + 5202TIP3 H121915 2.574 -3.364 -1.394 + 5202TIP3 H221916 2.711 -3.421 -1.421 + 5203TIP3 OH221917 1.931 -2.943 -1.771 + 5203TIP3 H121918 1.973 -2.856 -1.779 + 5203TIP3 H221919 1.839 -2.923 -1.788 + 5204TIP3 OH221920 1.530 -3.463 -2.306 + 5204TIP3 H121921 1.587 -3.394 -2.266 + 5204TIP3 H221922 1.442 -3.437 -2.271 + 5205TIP3 OH221923 2.114 -3.173 -1.806 + 5205TIP3 H121924 2.084 -3.082 -1.791 + 5205TIP3 H221925 2.043 -3.223 -1.762 + 5206TIP3 OH221926 2.131 -2.748 -1.170 + 5206TIP3 H121927 2.185 -2.671 -1.197 + 5206TIP3 H221928 2.192 -2.795 -1.112 + 5207TIP3 OH221929 1.975 -2.652 -1.847 + 5207TIP3 H121930 1.880 -2.637 -1.836 + 5207TIP3 H221931 2.011 -2.565 -1.821 + 5208TIP3 OH221932 2.469 -3.175 -1.214 + 5208TIP3 H121933 2.442 -3.197 -1.123 + 5208TIP3 H221934 2.546 -3.232 -1.227 + 5209TIP3 OH221935 2.688 -3.042 -2.321 + 5209TIP3 H121936 2.730 -3.086 -2.245 + 5209TIP3 H221937 2.595 -3.055 -2.295 + 5210TIP3 OH221938 2.763 -2.710 -0.972 + 5210TIP3 H121939 2.689 -2.755 -1.016 + 5210TIP3 H221940 2.781 -2.635 -1.031 + 5211TIP3 OH221941 3.165 -2.613 -2.274 + 5211TIP3 H121942 3.236 -2.547 -2.281 + 5211TIP3 H221943 3.088 -2.554 -2.265 + 5212TIP3 OH221944 1.552 -3.961 -1.007 + 5212TIP3 H121945 1.461 -3.942 -1.038 + 5212TIP3 H221946 1.536 -4.048 -0.964 + 5213TIP3 OH221947 2.783 -3.184 -2.086 + 5213TIP3 H121948 2.757 -3.252 -2.022 + 5213TIP3 H221949 2.880 -3.180 -2.073 + 5214TIP3 OH221950 1.527 -2.804 -1.166 + 5214TIP3 H121951 1.557 -2.894 -1.146 + 5214TIP3 H221952 1.546 -2.760 -1.083 + 5215TIP3 OH221953 2.113 -2.937 -2.464 + 5215TIP3 H121954 2.141 -3.017 -2.511 + 5215TIP3 H221955 2.070 -2.975 -2.385 + 5216TIP3 OH221956 1.998 -2.985 -2.193 + 5216TIP3 H121957 2.046 -3.036 -2.127 + 5216TIP3 H221958 2.011 -2.893 -2.160 + 5217TIP3 OH221959 1.681 -3.241 -2.152 + 5217TIP3 H121960 1.607 -3.203 -2.100 + 5217TIP3 H221961 1.727 -3.160 -2.180 + 5218TIP3 OH221962 2.446 -4.010 -1.144 + 5218TIP3 H121963 2.503 -3.980 -1.072 + 5218TIP3 H221964 2.406 -4.091 -1.107 + 5219TIP3 OH221965 2.531 -4.061 -2.027 + 5219TIP3 H121966 2.524 -3.999 -2.101 + 5219TIP3 H221967 2.555 -4.001 -1.954 + 5220TIP3 OH221968 2.290 -2.825 -2.131 + 5220TIP3 H121969 2.210 -2.774 -2.109 + 5220TIP3 H221970 2.327 -2.773 -2.203 + 5221TIP3 OH221971 2.258 -3.854 -1.925 + 5221TIP3 H121972 2.328 -3.786 -1.911 + 5221TIP3 H221973 2.225 -3.867 -1.834 + 5222TIP3 OH221974 2.288 -3.762 -1.015 + 5222TIP3 H121975 2.293 -3.709 -0.934 + 5222TIP3 H221976 2.346 -3.836 -0.993 + 5223TIP3 OH221977 2.331 -4.173 -1.822 + 5223TIP3 H121978 2.291 -4.098 -1.774 + 5223TIP3 H221979 2.378 -4.128 -1.893 + 5224TIP3 OH221980 2.011 -2.715 -2.129 + 5224TIP3 H121981 2.005 -2.633 -2.182 + 5224TIP3 H221982 1.997 -2.681 -2.039 + 5225TIP3 OH221983 1.880 -4.050 -2.177 + 5225TIP3 H121984 1.882 -3.969 -2.124 + 5225TIP3 H221985 1.968 -4.087 -2.155 + 5226TIP3 OH221986 2.925 -3.963 -0.932 + 5226TIP3 H121987 2.829 -3.952 -0.942 + 5226TIP3 H221988 2.946 -3.988 -1.023 + 5227TIP3 OH221989 2.769 -3.575 -1.525 + 5227TIP3 H121990 2.685 -3.619 -1.548 + 5227TIP3 H221991 2.816 -3.646 -1.476 + 5228TIP3 OH221992 1.724 -2.960 -2.276 + 5228TIP3 H121993 1.796 -2.910 -2.236 + 5228TIP3 H221994 1.774 -3.010 -2.342 + 5229TIP3 OH221995 1.539 -3.744 -2.366 + 5229TIP3 H121996 1.550 -3.650 -2.342 + 5229TIP3 H221997 1.451 -3.744 -2.406 + 5230TIP3 OH221998 1.558 -4.242 -1.465 + 5230TIP3 H121999 1.592 -4.241 -1.555 + 5230TIP3 H222000 1.573 -4.335 -1.443 + 5231TIP3 OH222001 1.518 -2.892 -1.860 + 5231TIP3 H122002 1.443 -2.838 -1.831 + 5231TIP3 H222003 1.557 -2.836 -1.929 + 5232TIP3 OH222004 1.457 -2.594 -0.739 + 5232TIP3 H122005 1.513 -2.621 -0.663 + 5232TIP3 H222006 1.417 -2.678 -0.766 + 5233TIP3 OH222007 1.923 -2.695 -0.563 + 5233TIP3 H122008 1.998 -2.754 -0.543 + 5233TIP3 H222009 1.906 -2.718 -0.656 + 5234TIP3 OH222010 2.334 -2.766 -2.415 + 5234TIP3 H122011 2.257 -2.826 -2.421 + 5234TIP3 H222012 2.404 -2.824 -2.450 + 5235TIP3 OH222013 2.578 -2.867 -0.708 + 5235TIP3 H122014 2.538 -2.947 -0.669 + 5235TIP3 H222015 2.645 -2.842 -0.642 + 5236TIP3 OH222016 2.798 -2.777 -2.404 + 5236TIP3 H122017 2.811 -2.855 -2.347 + 5236TIP3 H222018 2.880 -2.777 -2.457 + 5237TIP3 OH222019 1.455 -3.236 -0.631 + 5237TIP3 H122020 1.464 -3.325 -0.667 + 5237TIP3 H222021 1.378 -3.204 -0.682 + 5238TIP3 OH222022 1.877 -3.193 -2.430 + 5238TIP3 H122023 1.892 -3.251 -2.353 + 5238TIP3 H222024 1.964 -3.197 -2.474 + 5239TIP3 OH222025 2.119 -3.216 -0.697 + 5239TIP3 H122026 2.088 -3.182 -0.782 + 5239TIP3 H222027 2.124 -3.313 -0.713 + 5240TIP3 OH222028 2.402 -3.059 -2.468 + 5240TIP3 H122029 2.396 -3.064 -2.371 + 5240TIP3 H222030 2.395 -3.155 -2.490 + 5241TIP3 OH222031 2.656 -3.253 -0.959 + 5241TIP3 H122032 2.735 -3.200 -0.976 + 5241TIP3 H222033 2.587 -3.185 -0.959 + 5242TIP3 OH222034 1.541 -3.523 -0.714 + 5242TIP3 H122035 1.616 -3.586 -0.712 + 5242TIP3 H222036 1.536 -3.499 -0.620 + 5243TIP3 OH222037 1.985 -3.385 -2.196 + 5243TIP3 H122038 1.924 -3.435 -2.140 + 5243TIP3 H222039 2.015 -3.454 -2.259 + 5244TIP3 OH222040 1.908 -3.609 -0.970 + 5244TIP3 H122041 1.852 -3.531 -0.951 + 5244TIP3 H222042 1.972 -3.572 -1.033 + 5245TIP3 OH222043 2.080 -3.584 -2.370 + 5245TIP3 H122044 2.076 -3.575 -2.467 + 5245TIP3 H222045 2.176 -3.587 -2.355 + 5246TIP3 OH222046 2.437 -3.338 -0.615 + 5246TIP3 H122047 2.528 -3.356 -0.645 + 5246TIP3 H222048 2.413 -3.422 -0.573 + 5247TIP3 OH222049 3.032 -3.332 -2.438 + 5247TIP3 H122050 3.021 -3.372 -2.525 + 5247TIP3 H222051 3.022 -3.237 -2.460 + 5248TIP3 OH222052 1.966 -3.879 -0.860 + 5248TIP3 H122053 1.974 -3.943 -0.932 + 5248TIP3 H222054 1.945 -3.797 -0.908 + 5249TIP3 OH222055 2.005 -4.039 -1.119 + 5249TIP3 H122056 2.057 -3.980 -1.178 + 5249TIP3 H222057 1.913 -4.025 -1.151 + 5250TIP3 OH222058 2.155 -3.488 -1.072 + 5250TIP3 H122059 2.240 -3.493 -1.119 + 5250TIP3 H222060 2.123 -3.400 -1.101 + 5251TIP3 OH222061 2.611 -3.694 -0.595 + 5251TIP3 H122062 2.633 -3.786 -0.576 + 5251TIP3 H222063 2.700 -3.653 -0.597 + 5252TIP3 OH222064 2.711 -3.415 -0.745 + 5252TIP3 H122065 2.675 -3.353 -0.812 + 5252TIP3 H222066 2.801 -3.428 -0.782 + 5253TIP3 OH222067 1.789 -3.697 -0.674 + 5253TIP3 H122068 1.736 -3.778 -0.676 + 5253TIP3 H222069 1.869 -3.725 -0.722 + 5254TIP3 OH222070 2.051 -4.278 -0.998 + 5254TIP3 H122071 2.066 -4.187 -1.031 + 5254TIP3 H222072 1.957 -4.285 -1.015 + 5255TIP3 OH222073 2.200 -3.845 -0.700 + 5255TIP3 H122074 2.168 -3.871 -0.612 + 5255TIP3 H222075 2.119 -3.863 -0.752 + 5256TIP3 OH222076 2.458 -3.946 -0.803 + 5256TIP3 H122077 2.370 -3.930 -0.765 + 5256TIP3 H222078 2.496 -4.009 -0.739 + 5257TIP3 OH222079 2.632 -4.137 -0.633 + 5257TIP3 H122080 2.618 -4.224 -0.594 + 5257TIP3 H222081 2.618 -4.077 -0.558 + 5258TIP3 OH222082 1.668 -3.960 -0.689 + 5258TIP3 H122083 1.640 -4.020 -0.761 + 5258TIP3 H222084 1.621 -3.997 -0.613 + 5259TIP3 OH222085 2.163 -4.147 -0.589 + 5259TIP3 H122086 2.139 -4.228 -0.636 + 5259TIP3 H222087 2.078 -4.098 -0.584 + 5260TIP3 OH222088 2.058 -2.462 -2.261 + 5260TIP3 H122089 2.153 -2.447 -2.248 + 5260TIP3 H222090 2.043 -2.413 -2.343 + 5261TIP3 OH222091 1.448 -3.020 -2.307 + 5261TIP3 H122092 1.543 -3.001 -2.293 + 5261TIP3 H222093 1.451 -3.099 -2.365 + 5262TIP3 OH222094 1.349 -2.502 -1.834 + 5262TIP3 H122095 1.276 -2.539 -1.887 + 5262TIP3 H222096 1.358 -2.570 -1.764 + 5263TIP3 OH222097 1.388 -2.700 -1.635 + 5263TIP3 H122098 1.357 -2.786 -1.602 + 5263TIP3 H222099 1.421 -2.662 -1.552 + 5264TIP3 OH222100 3.133 -2.622 -1.017 + 5264TIP3 H122101 3.106 -2.663 -1.101 + 5264TIP3 H222102 3.184 -2.693 -0.976 + 5265TIP3 OH222103 2.931 -3.087 -0.614 + 5265TIP3 H122104 2.842 -3.076 -0.578 + 5265TIP3 H222105 2.975 -3.004 -0.589 + 5266TIP3 OH222106 3.072 -3.195 -2.045 + 5266TIP3 H122107 3.162 -3.162 -2.027 + 5266TIP3 H222108 3.062 -3.257 -1.971 + 5267TIP3 OH222109 3.117 -3.401 -1.849 + 5267TIP3 H122110 3.050 -3.454 -1.802 + 5267TIP3 H222111 3.184 -3.385 -1.779 + 5268TIP3 OH222112 3.083 -3.152 -1.346 + 5268TIP3 H122113 3.149 -3.190 -1.405 + 5268TIP3 H222114 3.089 -3.058 -1.371 + 5269TIP3 OH222115 2.953 -2.878 -1.110 + 5269TIP3 H122116 2.891 -2.812 -1.074 + 5269TIP3 H222117 2.926 -2.883 -1.204 + 5270TIP3 OH222118 3.142 -3.455 -2.188 + 5270TIP3 H122119 3.092 -3.425 -2.266 + 5270TIP3 H222120 3.129 -3.381 -2.127 + 5271TIP3 OH222121 2.973 -3.701 -2.362 + 5271TIP3 H122122 2.996 -3.637 -2.430 + 5271TIP3 H222123 2.945 -3.778 -2.415 + 5272TIP3 OH222124 2.911 -3.586 -1.764 + 5272TIP3 H122125 2.900 -3.681 -1.779 + 5272TIP3 H222126 2.873 -3.574 -1.674 + 5273TIP3 OH222127 1.394 -3.366 -1.395 + 5273TIP3 H122128 1.420 -3.358 -1.488 + 5273TIP3 H222129 1.481 -3.385 -1.354 + 5274TIP3 OH222130 2.970 -3.395 -0.850 + 5274TIP3 H122131 3.046 -3.453 -0.831 + 5274TIP3 H222132 3.013 -3.310 -0.871 + 5275TIP3 OH222133 3.128 -3.584 -0.729 + 5275TIP3 H122134 3.047 -3.636 -0.752 + 5275TIP3 H222135 3.196 -3.653 -0.731 + 5276TIP3 OH222136 2.911 -3.969 -2.448 + 5276TIP3 H122137 2.968 -4.012 -2.381 + 5276TIP3 H222138 2.827 -4.017 -2.440 + 5277TIP3 OH222139 2.895 -3.836 -1.945 + 5277TIP3 H122140 2.922 -3.929 -1.943 + 5277TIP3 H222141 2.973 -3.795 -1.987 + 5278TIP3 OH222142 2.920 -3.776 -1.407 + 5278TIP3 H122143 3.017 -3.766 -1.407 + 5278TIP3 H222144 2.903 -3.775 -1.311 + 5279TIP3 OH222145 2.933 -3.706 -1.123 + 5279TIP3 H122146 2.850 -3.665 -1.094 + 5279TIP3 H222147 2.989 -3.628 -1.142 + 5280TIP3 OH222148 1.381 -3.836 -0.741 + 5280TIP3 H122149 1.473 -3.859 -0.760 + 5280TIP3 H222150 1.336 -3.922 -0.745 + 5281TIP3 OH222151 3.151 -4.278 -0.543 + 5281TIP3 H122152 3.203 -4.356 -0.564 + 5281TIP3 H222153 3.155 -4.219 -0.622 + 5282TIP3 OH222154 2.943 -4.120 -1.945 + 5282TIP3 H122155 2.939 -4.144 -1.851 + 5282TIP3 H222156 2.865 -4.166 -1.980 + 5283TIP3 OH222157 1.458 -3.991 -1.478 + 5283TIP3 H122158 1.489 -4.083 -1.462 + 5283TIP3 H222159 1.529 -3.939 -1.436 + 5284TIP3 OH222160 1.319 -3.728 -1.369 + 5284TIP3 H122161 1.373 -3.729 -1.448 + 5284TIP3 H222162 1.353 -3.650 -1.323 + 5285TIP3 OH222163 3.130 -4.111 -0.759 + 5285TIP3 H122164 3.044 -4.064 -0.751 + 5285TIP3 H222165 3.120 -4.146 -0.849 + 5286TIP3 OH222166 3.134 -4.065 -2.273 + 5286TIP3 H122167 3.158 -4.144 -2.324 + 5286TIP3 H222168 3.216 -4.013 -2.273 + 5287TIP3 OH222169 1.371 -4.105 -1.969 + 5287TIP3 H122170 1.276 -4.092 -1.983 + 5287TIP3 H222171 1.410 -4.033 -2.024 + 5288TIP3 OH222172 2.827 -2.562 -1.754 + 5288TIP3 H122173 2.879 -2.593 -1.830 + 5288TIP3 H222174 2.897 -2.536 -1.692 + 5289TIP3 OH222175 1.352 -4.128 -1.112 + 5289TIP3 H122176 1.348 -4.222 -1.087 + 5289TIP3 H222177 1.324 -4.131 -1.205 + 5290TIP3 OH222178 1.569 -2.901 -0.682 + 5290TIP3 H122179 1.496 -2.896 -0.745 + 5290TIP3 H222180 1.524 -2.895 -0.597 + 5291TIP3 OH222181 1.854 -2.799 -1.115 + 5291TIP3 H122182 1.822 -2.713 -1.149 + 5291TIP3 H222183 1.950 -2.788 -1.132 + 5292TIP3 OH222184 2.306 -2.671 -0.814 + 5292TIP3 H122185 2.319 -2.683 -0.718 + 5292TIP3 H222186 2.388 -2.622 -0.839 + 5293TIP3 OH222187 2.533 -2.522 -0.889 + 5293TIP3 H122188 2.604 -2.584 -0.912 + 5293TIP3 H222189 2.563 -2.491 -0.801 + 5294TIP3 OH222190 2.993 -4.277 -0.969 + 5294TIP3 H122191 2.944 -4.213 -1.023 + 5294TIP3 H222192 3.004 -4.348 -1.034 + 5295TIP3 OH222193 1.591 -2.506 -1.081 + 5295TIP3 H122194 1.532 -2.443 -1.125 + 5295TIP3 H222195 1.562 -2.495 -0.989 + 5296TIP3 OH222196 1.840 -2.527 -1.227 + 5296TIP3 H122197 1.756 -2.507 -1.182 + 5296TIP3 H222198 1.845 -2.455 -1.294 + 5297TIP3 OH222199 2.316 -2.525 -1.270 + 5297TIP3 H122200 2.278 -2.479 -1.347 + 5297TIP3 H222201 2.325 -2.452 -1.206 + 5298TIP3 OH222202 2.548 -2.657 -1.179 + 5298TIP3 H122203 2.465 -2.615 -1.209 + 5298TIP3 H222204 2.610 -2.582 -1.184 + 5299TIP3 OH222205 2.808 -2.498 -1.177 + 5299TIP3 H122206 2.799 -2.404 -1.200 + 5299TIP3 H222207 2.858 -2.529 -1.255 + 5300TIP3 OH222208 1.550 -2.623 -1.388 + 5300TIP3 H122209 1.546 -2.671 -1.302 + 5300TIP3 H222210 1.627 -2.667 -1.429 + 5301TIP3 OH222211 1.752 -2.749 -1.545 + 5301TIP3 H122212 1.736 -2.840 -1.515 + 5301TIP3 H222213 1.842 -2.732 -1.511 + 5302TIP3 OH222214 2.026 -2.702 -1.454 + 5302TIP3 H122215 2.046 -2.796 -1.474 + 5302TIP3 H222216 2.034 -2.703 -1.357 + 5303TIP3 OH222217 2.359 -4.112 -1.523 + 5303TIP3 H122218 2.294 -4.181 -1.496 + 5303TIP3 H222219 2.414 -4.161 -1.585 + 5304TIP3 OH222220 2.886 -4.334 -1.482 + 5304TIP3 H122221 2.940 -4.283 -1.543 + 5304TIP3 H222222 2.796 -4.309 -1.507 + 5305TIP3 OH222223 3.091 -4.227 -1.712 + 5305TIP3 H122224 3.157 -4.207 -1.778 + 5305TIP3 H222225 3.087 -4.139 -1.668 + 5306TIP3 OH222226 1.594 -4.285 -1.797 + 5306TIP3 H122227 1.501 -4.304 -1.812 + 5306TIP3 H222228 1.627 -4.364 -1.753 + 5307TIP3 OH222229 1.449 -4.291 -2.168 + 5307TIP3 H122230 1.496 -4.243 -2.239 + 5307TIP3 H222231 1.416 -4.217 -2.114 + 5308TIP3 OH222232 2.042 -4.228 -1.769 + 5308TIP3 H122233 2.137 -4.235 -1.784 + 5308TIP3 H222234 2.027 -4.292 -1.698 + 5309TIP3 OH222235 2.607 -4.266 -1.628 + 5309TIP3 H122236 2.624 -4.265 -1.722 + 5309TIP3 H222237 2.583 -4.358 -1.611 + 5310TIP3 OH222238 2.712 -4.274 -2.044 + 5310TIP3 H122239 2.637 -4.211 -2.052 + 5310TIP3 H222240 2.666 -4.359 -2.035 + 5311TIP3 OH222241 1.492 -2.697 -2.066 + 5311TIP3 H122242 1.428 -2.706 -2.138 + 5311TIP3 H222243 1.491 -2.601 -2.054 + 5312TIP3 OH222244 1.642 -4.128 -2.325 + 5312TIP3 H122245 1.714 -4.160 -2.383 + 5312TIP3 H222246 1.694 -4.074 -2.262 + 5313TIP3 OH222247 2.170 -4.060 -2.098 + 5313TIP3 H122248 2.172 -4.144 -2.048 + 5313TIP3 H222249 2.183 -3.992 -2.029 + 5314TIP3 OH222250 2.363 -2.512 -2.253 + 5314TIP3 H122251 2.460 -2.513 -2.255 + 5314TIP3 H222252 2.342 -2.579 -2.320 + 5315TIP3 OH222253 3.017 -2.612 -1.997 + 5315TIP3 H122254 2.989 -2.695 -2.041 + 5315TIP3 H222255 3.004 -2.547 -2.067 + 5316TIP3 OH222256 1.555 -4.179 -0.846 + 5316TIP3 H122257 1.510 -4.258 -0.815 + 5316TIP3 H222258 1.644 -4.216 -0.857 + 5317TIP3 OH222259 1.848 -4.279 -0.582 + 5317TIP3 H122260 1.935 -4.305 -0.619 + 5317TIP3 H222261 1.824 -4.357 -0.531 + 5318TIP3 OH222262 1.637 -2.603 -2.384 + 5318TIP3 H122263 1.614 -2.573 -2.295 + 5318TIP3 H222264 1.716 -2.657 -2.369 + 5319TIP3 OH222265 2.960 -2.737 -0.751 + 5319TIP3 H122266 2.891 -2.754 -0.818 + 5319TIP3 H222267 2.947 -2.641 -0.738 + 5320TIP3 OH222268 4.300 -3.437 -1.432 + 5320TIP3 H122269 4.256 -3.471 -1.352 + 5320TIP3 H222270 4.242 -3.472 -1.502 + 5321TIP3 OH222271 3.521 -3.467 -1.270 + 5321TIP3 H122272 3.514 -3.539 -1.204 + 5321TIP3 H222273 3.583 -3.407 -1.225 + 5322TIP3 OH222274 3.585 -2.997 -1.418 + 5322TIP3 H122275 3.555 -3.087 -1.441 + 5322TIP3 H222276 3.678 -3.014 -1.396 + 5323TIP3 OH222277 3.279 -3.665 -1.880 + 5323TIP3 H122278 3.246 -3.575 -1.866 + 5323TIP3 H222279 3.204 -3.706 -1.923 + 5324TIP3 OH222280 3.361 -3.415 -1.697 + 5324TIP3 H122281 3.376 -3.495 -1.643 + 5324TIP3 H222282 3.446 -3.403 -1.739 + 5325TIP3 OH222283 4.123 -3.179 -1.365 + 5325TIP3 H122284 4.161 -3.230 -1.438 + 5325TIP3 H222285 4.200 -3.133 -1.331 + 5326TIP3 OH222286 3.744 -3.941 -1.617 + 5326TIP3 H122287 3.760 -3.856 -1.661 + 5326TIP3 H222288 3.708 -3.993 -1.692 + 5327TIP3 OH222289 3.413 -3.663 -1.569 + 5327TIP3 H122290 3.472 -3.711 -1.510 + 5327TIP3 H222291 3.422 -3.714 -1.652 + 5328TIP3 OH222292 3.957 -3.530 -1.619 + 5328TIP3 H122293 4.027 -3.590 -1.586 + 5328TIP3 H222294 3.901 -3.592 -1.669 + 5329TIP3 OH222295 3.624 -4.055 -1.202 + 5329TIP3 H122296 3.588 -3.998 -1.273 + 5329TIP3 H222297 3.557 -4.039 -1.133 + 5330TIP3 OH222298 3.915 -3.275 -1.190 + 5330TIP3 H122299 3.841 -3.217 -1.161 + 5330TIP3 H222300 3.977 -3.211 -1.228 + 5331TIP3 OH222301 3.583 -3.855 -1.408 + 5331TIP3 H122302 3.645 -3.794 -1.363 + 5331TIP3 H222303 3.641 -3.890 -1.479 + 5332TIP3 OH222304 3.716 -3.084 -1.117 + 5332TIP3 H122305 3.713 -2.992 -1.149 + 5332TIP3 H222306 3.628 -3.088 -1.074 + 5333TIP3 OH222307 3.347 -3.115 -2.032 + 5333TIP3 H122308 3.326 -3.062 -2.111 + 5333TIP3 H222309 3.366 -3.045 -1.965 + 5334TIP3 OH222310 4.047 4.380 -1.480 + 5334TIP3 H122311 4.048 4.284 -1.464 + 5334TIP3 H222312 3.959 4.408 -1.446 + 5335TIP3 OH222313 4.276 -3.420 -2.022 + 5335TIP3 H122314 4.204 -3.354 -2.034 + 5335TIP3 H222315 4.330 -3.400 -2.098 + 5336TIP3 OH222316 4.286 -3.580 -2.309 + 5336TIP3 H122317 4.366 -3.585 -2.255 + 5336TIP3 H222318 4.292 -3.660 -2.363 + 5337TIP3 OH222319 3.760 -3.339 -1.730 + 5337TIP3 H122320 3.726 -3.380 -1.812 + 5337TIP3 H222321 3.823 -3.404 -1.698 + 5338TIP3 OH222322 3.895 -3.001 -1.454 + 5338TIP3 H122323 3.886 -3.037 -1.543 + 5338TIP3 H222324 3.976 -3.045 -1.422 + 5339TIP3 OH222325 3.820 -3.461 -1.381 + 5339TIP3 H122326 3.875 -3.452 -1.460 + 5339TIP3 H222327 3.852 -3.389 -1.323 + 5340TIP3 OH222328 3.903 -3.023 -0.900 + 5340TIP3 H122329 3.852 -2.957 -0.850 + 5340TIP3 H222330 3.838 -3.048 -0.968 + 5341TIP3 OH222331 3.594 -3.387 -0.986 + 5341TIP3 H122332 3.601 -3.328 -0.909 + 5341TIP3 H222333 3.498 -3.398 -0.993 + 5342TIP3 OH222334 4.249 -2.815 -1.808 + 5342TIP3 H122335 4.299 -2.762 -1.745 + 5342TIP3 H222336 4.199 -2.746 -1.855 + 5343TIP3 OH222337 3.712 -2.807 -0.816 + 5343TIP3 H122338 3.701 -2.802 -0.912 + 5343TIP3 H222339 3.623 -2.832 -0.785 + 5344TIP3 OH222340 3.650 -3.464 -1.976 + 5344TIP3 H122341 3.631 -3.386 -2.032 + 5344TIP3 H222342 3.581 -3.525 -2.005 + 5345TIP3 OH222343 3.260 -3.197 -1.104 + 5345TIP3 H122344 3.212 -3.192 -1.190 + 5345TIP3 H222345 3.267 -3.292 -1.089 + 5346TIP3 OH222346 3.273 -2.927 -1.416 + 5346TIP3 H122347 3.367 -2.924 -1.395 + 5346TIP3 H222348 3.238 -2.847 -1.371 + 5347TIP3 OH222349 4.172 -2.924 -0.950 + 5347TIP3 H122350 4.183 -2.836 -0.911 + 5347TIP3 H222351 4.080 -2.947 -0.926 + 5348TIP3 OH222352 4.185 -2.539 -1.959 + 5348TIP3 H122353 4.206 -2.533 -2.053 + 5348TIP3 H222354 4.207 -2.451 -1.925 + 5349TIP3 OH222355 3.575 -2.628 -1.795 + 5349TIP3 H122356 3.589 -2.669 -1.707 + 5349TIP3 H222357 3.486 -2.660 -1.816 + 5350TIP3 OH222358 3.477 -3.043 -0.980 + 5350TIP3 H122359 3.502 -3.090 -0.898 + 5350TIP3 H222360 3.401 -3.094 -1.013 + 5351TIP3 OH222361 3.793 -4.217 -1.390 + 5351TIP3 H122362 3.706 -4.233 -1.428 + 5351TIP3 H222363 3.776 -4.136 -1.340 + 5352TIP3 OH222364 4.225 -4.300 -1.026 + 5352TIP3 H122365 4.255 -4.324 -0.937 + 5352TIP3 H222366 4.130 -4.285 -1.012 + 5353TIP3 OH222367 4.227 -3.990 -2.307 + 5353TIP3 H122368 4.161 -4.002 -2.237 + 5353TIP3 H222369 4.189 -4.050 -2.374 + 5354TIP3 OH222370 3.781 -3.715 -1.261 + 5354TIP3 H122371 3.719 -3.705 -1.186 + 5354TIP3 H222372 3.785 -3.624 -1.297 + 5355TIP3 OH222373 3.776 -3.708 -1.772 + 5355TIP3 H122374 3.680 -3.713 -1.788 + 5355TIP3 H222375 3.810 -3.726 -1.862 + 5356TIP3 OH222376 4.282 -3.688 -1.964 + 5356TIP3 H122377 4.255 -3.594 -1.959 + 5356TIP3 H222378 4.366 -3.681 -2.010 + 5357TIP3 OH222379 4.248 -3.626 -0.746 + 5357TIP3 H122380 4.193 -3.706 -0.728 + 5357TIP3 H222381 4.336 -3.669 -0.744 + 5358TIP3 OH222382 3.523 -3.700 -1.080 + 5358TIP3 H122383 3.538 -3.666 -0.991 + 5358TIP3 H222384 3.479 -3.785 -1.061 + 5359TIP3 OH222385 3.861 -3.940 -2.420 + 5359TIP3 H122386 3.821 -3.978 -2.340 + 5359TIP3 H222387 3.785 -3.923 -2.476 + 5360TIP3 OH222388 3.195 -3.964 -1.714 + 5360TIP3 H122389 3.249 -3.953 -1.633 + 5360TIP3 H222390 3.262 -3.985 -1.780 + 5361TIP3 OH222391 3.356 -3.913 -2.141 + 5361TIP3 H122392 3.410 -3.863 -2.205 + 5361TIP3 H222393 3.286 -3.848 -2.124 + 5362TIP3 OH222394 4.334 -3.562 -1.162 + 5362TIP3 H122395 4.380 -3.640 -1.202 + 5362TIP3 H222396 4.277 -3.609 -1.099 + 5363TIP3 OH222397 4.049 -3.948 -1.657 + 5363TIP3 H122398 3.955 -3.965 -1.638 + 5363TIP3 H222399 4.093 -3.980 -1.577 + 5364TIP3 OH222400 3.505 -3.830 -1.801 + 5364TIP3 H122401 3.429 -3.795 -1.852 + 5364TIP3 H222402 3.535 -3.906 -1.853 + 5365TIP3 OH222403 3.870 -3.786 -2.033 + 5365TIP3 H122404 3.966 -3.777 -2.037 + 5365TIP3 H222405 3.839 -3.734 -2.109 + 5366TIP3 OH222406 3.724 -3.674 -2.260 + 5366TIP3 H122407 3.663 -3.694 -2.333 + 5366TIP3 H222408 3.805 -3.652 -2.309 + 5367TIP3 OH222409 3.583 -3.197 -0.761 + 5367TIP3 H122410 3.649 -3.187 -0.690 + 5367TIP3 H222411 3.501 -3.196 -0.707 + 5368TIP3 OH222412 4.162 -3.697 -1.516 + 5368TIP3 H122413 4.207 -3.765 -1.570 + 5368TIP3 H222414 4.148 -3.747 -1.434 + 5369TIP3 OH222415 3.667 -4.066 -1.869 + 5369TIP3 H122416 3.626 -4.153 -1.854 + 5369TIP3 H222417 3.753 -4.090 -1.906 + 5370TIP3 OH222418 4.055 -3.843 -1.271 + 5370TIP3 H122419 3.975 -3.789 -1.269 + 5370TIP3 H222420 4.101 -3.815 -1.189 + 5371TIP3 OH222421 4.074 -3.229 -2.069 + 5371TIP3 H122422 3.994 -3.269 -2.108 + 5371TIP3 H222423 4.047 -3.214 -1.975 + 5372TIP3 OH222424 4.221 -3.215 -0.954 + 5372TIP3 H122425 4.186 -3.240 -0.868 + 5372TIP3 H222426 4.210 -3.118 -0.954 + 5373TIP3 OH222427 3.579 -3.272 -1.492 + 5373TIP3 H122428 3.634 -3.282 -1.571 + 5373TIP3 H222429 3.588 -3.359 -1.448 + 5374TIP3 OH222430 4.287 -3.083 -2.174 + 5374TIP3 H122431 4.260 -2.993 -2.147 + 5374TIP3 H222432 4.210 -3.135 -2.142 + 5375TIP3 OH222433 3.307 -3.447 -0.968 + 5375TIP3 H122434 3.319 -3.488 -0.881 + 5375TIP3 H222435 3.242 -3.505 -1.011 + 5376TIP3 OH222436 4.002 -3.490 -0.765 + 5376TIP3 H122437 3.965 -3.525 -0.848 + 5376TIP3 H222438 4.095 -3.519 -0.772 + 5377TIP3 OH222439 3.816 -2.943 -1.769 + 5377TIP3 H122440 3.856 -2.855 -1.778 + 5377TIP3 H222441 3.723 -2.922 -1.786 + 5378TIP3 OH222442 3.416 -3.463 -2.305 + 5378TIP3 H122443 3.473 -3.394 -2.266 + 5378TIP3 H222444 3.328 -3.435 -2.273 + 5379TIP3 OH222445 3.996 -3.175 -1.803 + 5379TIP3 H122446 3.971 -3.082 -1.791 + 5379TIP3 H222447 3.918 -3.220 -1.765 + 5380TIP3 OH222448 4.021 -2.745 -1.167 + 5380TIP3 H122449 4.077 -2.672 -1.201 + 5380TIP3 H222450 4.085 -2.793 -1.113 + 5381TIP3 OH222451 3.860 -2.652 -1.847 + 5381TIP3 H122452 3.764 -2.638 -1.835 + 5381TIP3 H222453 3.896 -2.566 -1.821 + 5382TIP3 OH222454 3.438 -3.964 -1.012 + 5382TIP3 H122455 3.345 -3.944 -1.038 + 5382TIP3 H222456 3.423 -4.047 -0.962 + 5383TIP3 OH222457 3.420 -2.802 -1.162 + 5383TIP3 H122458 3.440 -2.894 -1.146 + 5383TIP3 H222459 3.437 -2.763 -1.076 + 5384TIP3 OH222460 3.993 -2.933 -2.463 + 5384TIP3 H122461 4.029 -3.009 -2.513 + 5384TIP3 H222462 3.957 -2.977 -2.384 + 5385TIP3 OH222463 3.887 -2.990 -2.188 + 5385TIP3 H122464 3.934 -3.037 -2.118 + 5385TIP3 H222465 3.897 -2.897 -2.160 + 5386TIP3 OH222466 3.567 -3.242 -2.151 + 5386TIP3 H122467 3.493 -3.203 -2.100 + 5386TIP3 H222468 3.613 -3.161 -2.180 + 5387TIP3 OH222469 4.330 -3.928 -1.091 + 5387TIP3 H122470 4.401 -3.994 -1.103 + 5387TIP3 H222471 4.273 -3.963 -1.161 + 5388TIP3 OH222472 4.167 -2.826 -2.136 + 5388TIP3 H122473 4.089 -2.773 -2.112 + 5388TIP3 H222474 4.211 -2.766 -2.198 + 5389TIP3 OH222475 4.141 -3.908 -1.912 + 5389TIP3 H122476 4.199 -3.829 -1.921 + 5389TIP3 H222477 4.109 -3.897 -1.819 + 5390TIP3 OH222478 4.153 -3.756 -1.003 + 5390TIP3 H122479 4.180 -3.711 -0.922 + 5390TIP3 H222480 4.222 -3.826 -1.010 + 5391TIP3 OH222481 4.205 -4.173 -1.799 + 5391TIP3 H122482 4.173 -4.084 -1.774 + 5391TIP3 H222483 4.272 -4.152 -1.867 + 5392TIP3 OH222484 3.893 -2.718 -2.130 + 5392TIP3 H122485 3.891 -2.636 -2.184 + 5392TIP3 H222486 3.880 -2.683 -2.040 + 5393TIP3 OH222487 3.766 -4.051 -2.177 + 5393TIP3 H122488 3.767 -3.968 -2.126 + 5393TIP3 H222489 3.857 -4.083 -2.157 + 5394TIP3 OH222490 3.611 -2.962 -2.275 + 5394TIP3 H122491 3.681 -2.909 -2.235 + 5394TIP3 H222492 3.662 -3.010 -2.342 + 5395TIP3 OH222493 3.421 -3.746 -2.361 + 5395TIP3 H122494 3.436 -3.651 -2.341 + 5395TIP3 H222495 3.337 -3.742 -2.409 + 5396TIP3 OH222496 3.455 -4.241 -1.463 + 5396TIP3 H122497 3.487 -4.249 -1.554 + 5396TIP3 H222498 3.451 -4.334 -1.438 + 5397TIP3 OH222499 3.404 -2.899 -1.868 + 5397TIP3 H122500 3.339 -2.845 -1.820 + 5397TIP3 H222501 3.443 -2.834 -1.929 + 5398TIP3 OH222502 3.351 -2.598 -0.744 + 5398TIP3 H122503 3.403 -2.628 -0.668 + 5398TIP3 H222504 3.307 -2.681 -0.772 + 5399TIP3 OH222505 3.818 -2.691 -0.564 + 5399TIP3 H122506 3.883 -2.761 -0.544 + 5399TIP3 H222507 3.790 -2.717 -0.654 + 5400TIP3 OH222508 4.231 -2.768 -2.432 + 5400TIP3 H122509 4.147 -2.819 -2.430 + 5400TIP3 H222510 4.293 -2.841 -2.445 + 5401TIP3 OH222511 3.341 -3.235 -0.631 + 5401TIP3 H122512 3.350 -3.326 -0.666 + 5401TIP3 H222513 3.264 -3.204 -0.681 + 5402TIP3 OH222514 3.762 -3.193 -2.430 + 5402TIP3 H122515 3.780 -3.251 -2.354 + 5402TIP3 H222516 3.848 -3.195 -2.476 + 5403TIP3 OH222517 4.012 -3.213 -0.701 + 5403TIP3 H122518 3.975 -3.181 -0.785 + 5403TIP3 H222519 4.015 -3.310 -0.713 + 5404TIP3 OH222520 4.261 -3.060 -2.474 + 5404TIP3 H122521 4.278 -3.049 -2.379 + 5404TIP3 H222522 4.244 -3.156 -2.479 + 5405TIP3 OH222523 3.428 -3.523 -0.714 + 5405TIP3 H122524 3.501 -3.586 -0.711 + 5405TIP3 H222525 3.421 -3.499 -0.621 + 5406TIP3 OH222526 3.871 -3.387 -2.197 + 5406TIP3 H122527 3.808 -3.437 -2.143 + 5406TIP3 H222528 3.902 -3.455 -2.259 + 5407TIP3 OH222529 3.798 -3.605 -0.967 + 5407TIP3 H122530 3.738 -3.531 -0.949 + 5407TIP3 H222531 3.852 -3.569 -1.040 + 5408TIP3 OH222532 3.978 -3.586 -2.367 + 5408TIP3 H122533 3.969 -3.578 -2.464 + 5408TIP3 H222534 4.074 -3.572 -2.357 + 5409TIP3 OH222535 4.284 -3.359 -0.601 + 5409TIP3 H122536 4.358 -3.391 -0.653 + 5409TIP3 H222537 4.267 -3.439 -0.547 + 5410TIP3 OH222538 3.855 -3.878 -0.856 + 5410TIP3 H122539 3.862 -3.943 -0.927 + 5410TIP3 H222540 3.838 -3.796 -0.905 + 5411TIP3 OH222541 3.892 -4.037 -1.122 + 5411TIP3 H122542 3.939 -3.977 -1.182 + 5411TIP3 H222543 3.798 -4.026 -1.150 + 5412TIP3 OH222544 4.063 -3.489 -1.078 + 5412TIP3 H122545 4.138 -3.491 -1.137 + 5412TIP3 H222546 4.024 -3.401 -1.095 + 5413TIP3 OH222547 3.675 -3.697 -0.677 + 5413TIP3 H122548 3.621 -3.778 -0.676 + 5413TIP3 H222549 3.755 -3.728 -0.722 + 5414TIP3 OH222550 3.941 -4.275 -0.998 + 5414TIP3 H122551 3.944 -4.183 -1.033 + 5414TIP3 H222552 3.850 -4.298 -1.019 + 5415TIP3 OH222553 4.103 -3.852 -0.703 + 5415TIP3 H122554 4.075 -3.889 -0.618 + 5415TIP3 H222555 4.026 -3.875 -0.758 + 5416TIP3 OH222556 3.548 -3.958 -0.691 + 5416TIP3 H122557 3.525 -4.023 -0.760 + 5416TIP3 H222558 3.510 -3.998 -0.612 + 5417TIP3 OH222559 4.054 -4.144 -0.589 + 5417TIP3 H122560 4.032 -4.230 -0.631 + 5417TIP3 H222561 3.967 -4.101 -0.583 + 5418TIP3 OH222562 3.957 -2.465 -2.260 + 5418TIP3 H122563 4.052 -2.455 -2.250 + 5418TIP3 H222564 3.942 -2.412 -2.340 + 5419TIP3 OH222565 3.334 -3.020 -2.308 + 5419TIP3 H122566 3.429 -3.001 -2.293 + 5419TIP3 H222567 3.337 -3.099 -2.365 + 5420TIP3 OH222568 3.237 -2.503 -1.832 + 5420TIP3 H122569 3.161 -2.538 -1.883 + 5420TIP3 H222570 3.246 -2.570 -1.761 + 5421TIP3 OH222571 3.286 -2.704 -1.641 + 5421TIP3 H122572 3.243 -2.785 -1.608 + 5421TIP3 H222573 3.280 -2.652 -1.559 + 5422TIP3 OH222574 3.280 -3.371 -1.395 + 5422TIP3 H122575 3.304 -3.355 -1.487 + 5422TIP3 H222576 3.368 -3.385 -1.355 + 5423TIP3 OH222577 3.266 -3.836 -0.744 + 5423TIP3 H122578 3.359 -3.860 -0.755 + 5423TIP3 H222579 3.223 -3.922 -0.744 + 5424TIP3 OH222580 3.345 -3.995 -1.478 + 5424TIP3 H122581 3.381 -4.085 -1.462 + 5424TIP3 H222582 3.414 -3.940 -1.437 + 5425TIP3 OH222583 3.204 -3.730 -1.374 + 5425TIP3 H122584 3.263 -3.724 -1.450 + 5425TIP3 H222585 3.235 -3.655 -1.320 + 5426TIP3 OH222586 3.239 -4.128 -1.972 + 5426TIP3 H122587 3.148 -4.096 -1.983 + 5426TIP3 H222588 3.290 -4.056 -2.015 + 5427TIP3 OH222589 3.226 -4.127 -1.111 + 5427TIP3 H122590 3.240 -4.220 -1.085 + 5427TIP3 H222591 3.212 -4.136 -1.206 + 5428TIP3 OH222592 3.457 -2.900 -0.679 + 5428TIP3 H122593 3.385 -2.898 -0.744 + 5428TIP3 H222594 3.408 -2.899 -0.596 + 5429TIP3 OH222595 3.742 -2.799 -1.113 + 5429TIP3 H122596 3.705 -2.716 -1.148 + 5429TIP3 H222597 3.837 -2.785 -1.132 + 5430TIP3 OH222598 4.220 -2.637 -0.825 + 5430TIP3 H122599 4.205 -2.672 -0.736 + 5430TIP3 H222600 4.315 -2.614 -0.818 + 5431TIP3 OH222601 3.484 -2.500 -1.075 + 5431TIP3 H122602 3.422 -2.451 -1.132 + 5431TIP3 H222603 3.434 -2.503 -0.993 + 5432TIP3 OH222604 3.732 -2.523 -1.221 + 5432TIP3 H122605 3.644 -2.510 -1.180 + 5432TIP3 H222606 3.729 -2.458 -1.294 + 5433TIP3 OH222607 4.198 -2.549 -1.269 + 5433TIP3 H122608 4.177 -2.500 -1.351 + 5433TIP3 H222609 4.256 -2.488 -1.223 + 5434TIP3 OH222610 3.448 -2.609 -1.376 + 5434TIP3 H122611 3.420 -2.663 -1.300 + 5434TIP3 H222612 3.504 -2.670 -1.426 + 5435TIP3 OH222613 3.635 -2.749 -1.547 + 5435TIP3 H122614 3.617 -2.839 -1.513 + 5435TIP3 H222615 3.722 -2.729 -1.507 + 5436TIP3 OH222616 3.914 -2.697 -1.454 + 5436TIP3 H122617 3.931 -2.791 -1.476 + 5436TIP3 H222618 3.918 -2.699 -1.358 + 5437TIP3 OH222619 4.247 -4.133 -1.520 + 5437TIP3 H122620 4.179 -4.201 -1.500 + 5437TIP3 H222621 4.292 -4.173 -1.595 + 5438TIP3 OH222622 3.483 -4.283 -1.794 + 5438TIP3 H122623 3.392 -4.313 -1.798 + 5438TIP3 H222624 3.530 -4.357 -1.754 + 5439TIP3 OH222625 3.333 -4.300 -2.170 + 5439TIP3 H122626 3.379 -4.248 -2.237 + 5439TIP3 H222627 3.290 -4.230 -2.117 + 5440TIP3 OH222628 3.935 -4.238 -1.784 + 5440TIP3 H122629 4.032 -4.226 -1.778 + 5440TIP3 H222630 3.917 -4.292 -1.706 + 5441TIP3 OH222631 3.384 -2.694 -2.071 + 5441TIP3 H122632 3.314 -2.706 -2.136 + 5441TIP3 H222633 3.374 -2.601 -2.050 + 5442TIP3 OH222634 3.527 -4.129 -2.324 + 5442TIP3 H122635 3.598 -4.161 -2.383 + 5442TIP3 H222636 3.580 -4.074 -2.263 + 5443TIP3 OH222637 4.044 -4.069 -2.101 + 5443TIP3 H122638 4.062 -4.155 -2.059 + 5443TIP3 H222639 4.065 -4.006 -2.029 + 5444TIP3 OH222640 4.264 -2.533 -2.253 + 5444TIP3 H122641 4.351 -2.494 -2.272 + 5444TIP3 H222642 4.249 -2.590 -2.331 + 5445TIP3 OH222643 3.441 -4.177 -0.846 + 5445TIP3 H122644 3.393 -4.255 -0.814 + 5445TIP3 H222645 3.528 -4.218 -0.857 + 5446TIP3 OH222646 3.735 -4.281 -0.580 + 5446TIP3 H122647 3.822 -4.307 -0.618 + 5446TIP3 H222648 3.711 -4.361 -0.532 + 5447TIP3 OH222649 3.524 -2.599 -2.384 + 5447TIP3 H122650 3.499 -2.579 -2.293 + 5447TIP3 H222651 3.600 -2.658 -2.371 + 5448TIP3 OH222652 -3.157 -1.484 -1.749 + 5448TIP3 H122653 -3.158 -1.388 -1.734 + 5448TIP3 H222654 -3.231 -1.494 -1.812 + 5449TIP3 OH222655 -3.261 -1.536 -1.434 + 5449TIP3 H122656 -3.271 -1.592 -1.355 + 5449TIP3 H222657 -3.295 -1.596 -1.503 + 5450TIP3 OH222658 -4.027 -1.580 -1.271 + 5450TIP3 H122659 -4.032 -1.652 -1.206 + 5450TIP3 H222660 -3.960 -1.523 -1.232 + 5451TIP3 OH222661 -2.908 -1.260 -1.599 + 5451TIP3 H122662 -2.939 -1.333 -1.544 + 5451TIP3 H222663 -2.876 -1.198 -1.532 + 5452TIP3 OH222664 -3.959 -1.119 -1.414 + 5452TIP3 H122665 -3.987 -1.207 -1.443 + 5452TIP3 H222666 -3.864 -1.134 -1.403 + 5453TIP3 OH222667 -4.167 -1.676 -1.925 + 5453TIP3 H122668 -4.220 -1.606 -1.883 + 5453TIP3 H222669 -4.226 -1.751 -1.908 + 5454TIP3 OH222670 -4.212 -1.523 -1.683 + 5454TIP3 H122671 -4.186 -1.604 -1.635 + 5454TIP3 H222672 -4.131 -1.499 -1.730 + 5455TIP3 OH222673 -3.200 -0.726 -1.547 + 5455TIP3 H122674 -3.142 -0.798 -1.579 + 5455TIP3 H222675 -3.229 -0.760 -1.461 + 5456TIP3 OH222676 -3.424 -1.288 -1.376 + 5456TIP3 H122677 -3.392 -1.356 -1.438 + 5456TIP3 H222678 -3.342 -1.270 -1.328 + 5457TIP3 OH222679 -2.578 -2.109 -1.329 + 5457TIP3 H122680 -2.542 -2.067 -1.249 + 5457TIP3 H222681 -2.504 -2.093 -1.391 + 5458TIP3 OH222682 -3.092 -1.848 -1.327 + 5458TIP3 H122683 -3.082 -1.945 -1.321 + 5458TIP3 H222684 -3.093 -1.834 -1.423 + 5459TIP3 OH222685 -3.799 -2.052 -1.620 + 5459TIP3 H122686 -3.786 -1.966 -1.665 + 5459TIP3 H222687 -3.835 -2.105 -1.694 + 5460TIP3 OH222688 -3.006 -2.021 -1.787 + 5460TIP3 H122689 -2.951 -2.083 -1.735 + 5460TIP3 H222690 -2.962 -2.020 -1.875 + 5461TIP3 OH222691 -4.138 -1.775 -1.568 + 5461TIP3 H122692 -4.080 -1.819 -1.503 + 5461TIP3 H222693 -4.121 -1.829 -1.647 + 5462TIP3 OH222694 -3.590 -1.642 -1.620 + 5462TIP3 H122695 -3.519 -1.698 -1.584 + 5462TIP3 H222696 -3.642 -1.707 -1.672 + 5463TIP3 OH222697 -2.474 -1.988 -1.071 + 5463TIP3 H122698 -2.544 -1.923 -1.087 + 5463TIP3 H222699 -2.487 -2.011 -0.978 + 5464TIP3 OH222700 -3.919 -2.170 -1.202 + 5464TIP3 H122701 -3.963 -2.126 -1.276 + 5464TIP3 H222702 -3.981 -2.152 -1.129 + 5465TIP3 OH222703 -3.168 -1.196 -1.864 + 5465TIP3 H122704 -3.201 -1.219 -1.952 + 5465TIP3 H222705 -3.215 -1.112 -1.845 + 5466TIP3 OH222706 -3.624 -1.384 -1.190 + 5466TIP3 H122707 -3.698 -1.324 -1.164 + 5466TIP3 H222708 -3.564 -1.323 -1.237 + 5467TIP3 OH222709 -2.828 -2.097 -1.580 + 5467TIP3 H122710 -2.863 -2.171 -1.528 + 5467TIP3 H222711 -2.764 -2.060 -1.516 + 5468TIP3 OH222712 -3.957 -1.966 -1.411 + 5468TIP3 H122713 -3.893 -1.908 -1.366 + 5468TIP3 H222714 -3.900 -2.003 -1.482 + 5469TIP3 OH222715 -3.826 -1.197 -1.113 + 5469TIP3 H122716 -3.829 -1.108 -1.152 + 5469TIP3 H222717 -3.916 -1.202 -1.077 + 5470TIP3 OH222718 -4.186 -1.241 -2.022 + 5470TIP3 H122719 -4.261 -1.219 -2.081 + 5470TIP3 H222720 -4.188 -1.167 -1.959 + 5471TIP3 OH222721 -2.850 -1.078 -1.355 + 5471TIP3 H122722 -2.945 -1.058 -1.357 + 5471TIP3 H222723 -2.811 -0.992 -1.379 + 5472TIP3 OH222724 -2.820 -2.195 -1.199 + 5472TIP3 H122725 -2.898 -2.158 -1.244 + 5472TIP3 H222726 -2.749 -2.175 -1.262 + 5473TIP3 OH222727 -3.506 -2.422 -1.496 + 5473TIP3 H122728 -3.526 -2.517 -1.500 + 5473TIP3 H222729 -3.588 -2.386 -1.457 + 5474TIP3 OH222730 -3.018 -0.889 -1.692 + 5474TIP3 H122731 -2.971 -0.968 -1.726 + 5474TIP3 H222732 -2.951 -0.819 -1.706 + 5475TIP3 OH222733 -2.872 -1.105 -1.837 + 5475TIP3 H122734 -2.930 -1.148 -1.901 + 5475TIP3 H222735 -2.880 -1.165 -1.761 + 5476TIP3 OH222736 -3.283 -1.530 -2.017 + 5476TIP3 H122737 -3.350 -1.469 -2.053 + 5476TIP3 H222738 -3.218 -1.533 -2.090 + 5477TIP3 OH222739 -3.261 -1.697 -2.313 + 5477TIP3 H122740 -3.191 -1.687 -2.247 + 5477TIP3 H222741 -3.228 -1.774 -2.361 + 5478TIP3 OH222742 -2.559 -1.598 -1.195 + 5478TIP3 H122743 -2.621 -1.525 -1.179 + 5478TIP3 H222744 -2.504 -1.561 -1.267 + 5479TIP3 OH222745 -2.922 -1.547 -1.879 + 5479TIP3 H122746 -2.993 -1.500 -1.831 + 5479TIP3 H222747 -2.957 -1.636 -1.880 + 5480TIP3 OH222748 -2.956 -1.679 -1.026 + 5480TIP3 H122749 -2.954 -1.604 -0.963 + 5480TIP3 H222750 -3.024 -1.648 -1.089 + 5481TIP3 OH222751 -3.782 -1.451 -1.730 + 5481TIP3 H122752 -3.817 -1.491 -1.812 + 5481TIP3 H222753 -3.718 -1.518 -1.700 + 5482TIP3 OH222754 -3.650 -1.115 -1.454 + 5482TIP3 H122755 -3.660 -1.146 -1.545 + 5482TIP3 H222756 -3.568 -1.159 -1.426 + 5483TIP3 OH222757 -3.725 -1.572 -1.380 + 5483TIP3 H122758 -3.671 -1.567 -1.461 + 5483TIP3 H222759 -3.687 -1.503 -1.324 + 5484TIP3 OH222760 -3.129 -1.017 -1.324 + 5484TIP3 H122761 -3.134 -0.950 -1.255 + 5484TIP3 H222762 -3.152 -1.100 -1.278 + 5485TIP3 OH222763 -3.639 -1.140 -0.896 + 5485TIP3 H122764 -3.690 -1.067 -0.854 + 5485TIP3 H222765 -3.700 -1.165 -0.968 + 5486TIP3 OH222766 -3.044 -1.609 -2.147 + 5486TIP3 H122767 -2.979 -1.589 -2.078 + 5486TIP3 H222768 -2.997 -1.574 -2.226 + 5487TIP3 OH222769 -3.955 -1.505 -0.982 + 5487TIP3 H122770 -3.949 -1.447 -0.904 + 5487TIP3 H222771 -4.052 -1.508 -0.994 + 5488TIP3 OH222772 -3.302 -0.925 -1.804 + 5488TIP3 H122773 -3.258 -0.891 -1.726 + 5488TIP3 H222774 -3.353 -0.848 -1.836 + 5489TIP3 OH222775 -3.833 -0.931 -0.816 + 5489TIP3 H122776 -3.841 -0.917 -0.913 + 5489TIP3 H222777 -3.926 -0.941 -0.789 + 5490TIP3 OH222778 -2.704 -2.408 -2.205 + 5490TIP3 H122779 -2.790 -2.395 -2.161 + 5490TIP3 H222780 -2.673 -2.316 -2.213 + 5491TIP3 OH222781 -3.891 -1.579 -1.979 + 5491TIP3 H122782 -3.916 -1.502 -2.033 + 5491TIP3 H222783 -3.971 -1.633 -1.985 + 5492TIP3 OH222784 -2.567 -0.994 -2.364 + 5492TIP3 H122785 -2.552 -0.902 -2.336 + 5492TIP3 H222786 -2.482 -1.036 -2.339 + 5493TIP3 OH222787 -4.264 -1.295 -1.124 + 5493TIP3 H122788 -4.286 -1.327 -1.213 + 5493TIP3 H222789 -4.308 -1.363 -1.069 + 5494TIP3 OH222790 -4.284 -1.020 -1.424 + 5494TIP3 H122791 -4.196 -1.057 -1.408 + 5494TIP3 H222792 -4.298 -0.965 -1.347 + 5495TIP3 OH222793 -3.367 -1.041 -0.956 + 5495TIP3 H122794 -3.354 -0.957 -0.907 + 5495TIP3 H222795 -3.459 -1.063 -0.934 + 5496TIP3 OH222796 -3.344 -0.652 -1.955 + 5496TIP3 H122797 -3.351 -0.645 -2.052 + 5496TIP3 H222798 -3.342 -0.559 -1.927 + 5497TIP3 OH222799 -3.957 -0.745 -1.783 + 5497TIP3 H122800 -3.957 -0.791 -1.696 + 5497TIP3 H222801 -4.044 -0.771 -1.818 + 5498TIP3 OH222802 -3.017 -0.708 -2.237 + 5498TIP3 H122803 -2.964 -0.776 -2.282 + 5498TIP3 H222804 -3.025 -0.746 -2.147 + 5499TIP3 OH222805 -3.079 -0.769 -1.959 + 5499TIP3 H122806 -3.174 -0.752 -1.946 + 5499TIP3 H222807 -3.065 -0.839 -1.893 + 5500TIP3 OH222808 -2.770 -1.820 -0.798 + 5500TIP3 H122809 -2.813 -1.784 -0.877 + 5500TIP3 H222810 -2.762 -1.915 -0.822 + 5501TIP3 OH222811 -4.074 -1.155 -0.973 + 5501TIP3 H122812 -4.043 -1.219 -0.906 + 5501TIP3 H222813 -4.148 -1.203 -1.017 + 5502TIP3 OH222814 -3.749 -2.309 -1.402 + 5502TIP3 H122815 -3.830 -2.318 -1.455 + 5502TIP3 H222816 -3.774 -2.235 -1.344 + 5503TIP3 OH222817 -3.311 -2.350 -1.038 + 5503TIP3 H122818 -3.257 -2.403 -0.976 + 5503TIP3 H222819 -3.400 -2.387 -1.025 + 5504TIP3 OH222820 -3.000 -1.972 -0.992 + 5504TIP3 H122821 -3.053 -1.988 -0.912 + 5504TIP3 H222822 -3.000 -1.875 -1.000 + 5505TIP3 OH222823 -2.908 -1.492 -2.361 + 5505TIP3 H122824 -2.922 -1.505 -2.456 + 5505TIP3 H222825 -2.816 -1.462 -2.359 + 5506TIP3 OH222826 -3.310 -2.097 -2.329 + 5506TIP3 H122827 -3.340 -2.104 -2.238 + 5506TIP3 H222828 -3.357 -2.170 -2.372 + 5507TIP3 OH222829 -3.759 -1.829 -1.262 + 5507TIP3 H122830 -3.823 -1.819 -1.189 + 5507TIP3 H222831 -3.755 -1.738 -1.299 + 5508TIP3 OH222832 -3.768 -1.823 -1.774 + 5508TIP3 H122833 -3.864 -1.825 -1.792 + 5508TIP3 H222834 -3.733 -1.839 -1.864 + 5509TIP3 OH222835 -3.169 -1.771 -1.915 + 5509TIP3 H122836 -3.223 -1.694 -1.941 + 5509TIP3 H222837 -3.119 -1.787 -1.997 + 5510TIP3 OH222838 -3.288 -1.741 -0.757 + 5510TIP3 H122839 -3.336 -1.820 -0.725 + 5510TIP3 H222840 -3.198 -1.758 -0.721 + 5511TIP3 OH222841 -3.065 -1.801 -1.633 + 5511TIP3 H122842 -3.125 -1.747 -1.688 + 5511TIP3 H222843 -3.081 -1.889 -1.672 + 5512TIP3 OH222844 -4.022 -1.813 -1.079 + 5512TIP3 H122845 -3.998 -1.777 -0.993 + 5512TIP3 H222846 -4.053 -1.902 -1.054 + 5513TIP3 OH222847 -3.685 -2.054 -2.419 + 5513TIP3 H122848 -3.723 -2.091 -2.336 + 5513TIP3 H222849 -3.764 -2.039 -2.473 + 5514TIP3 OH222850 -4.324 -2.057 -1.708 + 5514TIP3 H122851 -4.305 -2.083 -1.616 + 5514TIP3 H222852 -4.277 -2.124 -1.758 + 5515TIP3 OH222853 -4.213 -1.999 -2.126 + 5515TIP3 H122854 -4.150 -1.976 -2.198 + 5515TIP3 H222855 -4.296 -1.977 -2.168 + 5516TIP3 OH222856 -3.207 -1.658 -1.169 + 5516TIP3 H122857 -3.166 -1.729 -1.222 + 5516TIP3 H222858 -3.246 -1.709 -1.096 + 5517TIP3 OH222859 -3.488 -2.057 -1.668 + 5517TIP3 H122860 -3.583 -2.066 -1.650 + 5517TIP3 H222861 -3.449 -2.089 -1.584 + 5518TIP3 OH222862 -4.040 -1.941 -1.803 + 5518TIP3 H122863 -4.120 -1.928 -1.855 + 5518TIP3 H222864 -4.002 -2.021 -1.845 + 5519TIP3 OH222865 -3.673 -1.909 -2.036 + 5519TIP3 H122866 -3.576 -1.899 -2.029 + 5519TIP3 H222867 -3.697 -1.845 -2.106 + 5520TIP3 OH222868 -3.054 -2.144 -1.369 + 5520TIP3 H122869 -3.118 -2.147 -1.295 + 5520TIP3 H222870 -3.108 -2.184 -1.440 + 5521TIP3 OH222871 -3.823 -1.783 -2.259 + 5521TIP3 H122872 -3.883 -1.812 -2.329 + 5521TIP3 H222873 -3.743 -1.762 -2.309 + 5522TIP3 OH222874 -2.726 -0.567 -0.731 + 5522TIP3 H122875 -2.716 -0.509 -0.808 + 5522TIP3 H222876 -2.656 -0.533 -0.674 + 5523TIP3 OH222877 -3.947 -1.318 -0.752 + 5523TIP3 H122878 -3.894 -1.278 -0.682 + 5523TIP3 H222879 -4.037 -1.306 -0.716 + 5524TIP3 OH222880 -3.368 -1.811 -1.492 + 5524TIP3 H122881 -3.321 -1.877 -1.543 + 5524TIP3 H222882 -3.398 -1.865 -1.415 + 5525TIP3 OH222883 -3.872 -2.173 -1.864 + 5525TIP3 H122884 -3.914 -2.260 -1.861 + 5525TIP3 H222885 -3.791 -2.192 -1.914 + 5526TIP3 OH222886 -3.487 -1.954 -1.274 + 5526TIP3 H122887 -3.569 -1.903 -1.264 + 5526TIP3 H222888 -3.440 -1.938 -1.190 + 5527TIP3 OH222889 -3.472 -1.330 -2.073 + 5527TIP3 H122890 -3.550 -1.377 -2.111 + 5527TIP3 H222891 -3.496 -1.324 -1.978 + 5528TIP3 OH222892 -2.760 -1.395 -1.189 + 5528TIP3 H122893 -2.705 -1.335 -1.244 + 5528TIP3 H222894 -2.835 -1.412 -1.249 + 5529TIP3 OH222895 -3.304 -1.326 -0.947 + 5529TIP3 H122896 -3.336 -1.359 -0.862 + 5529TIP3 H222897 -3.331 -1.232 -0.945 + 5530TIP3 OH222898 -3.969 -1.388 -1.498 + 5530TIP3 H122899 -3.911 -1.399 -1.576 + 5530TIP3 H222900 -3.962 -1.475 -1.455 + 5531TIP3 OH222901 -3.237 -1.187 -2.180 + 5531TIP3 H122902 -3.266 -1.100 -2.143 + 5531TIP3 H222903 -3.312 -1.243 -2.154 + 5532TIP3 OH222904 -4.238 -1.540 -0.937 + 5532TIP3 H122905 -4.232 -1.606 -0.867 + 5532TIP3 H222906 -4.286 -1.589 -1.007 + 5533TIP3 OH222907 -3.540 -1.602 -0.767 + 5533TIP3 H122908 -3.576 -1.632 -0.853 + 5533TIP3 H222909 -3.450 -1.638 -0.774 + 5534TIP3 OH222910 -2.523 -1.861 -2.111 + 5534TIP3 H122911 -2.603 -1.900 -2.151 + 5534TIP3 H222912 -2.533 -1.769 -2.139 + 5535TIP3 OH222913 -2.524 -1.249 -0.860 + 5535TIP3 H122914 -2.596 -1.207 -0.908 + 5535TIP3 H222915 -2.449 -1.223 -0.916 + 5536TIP3 OH222916 -2.724 -1.002 -2.116 + 5536TIP3 H122917 -2.737 -1.074 -2.052 + 5536TIP3 H222918 -2.656 -1.036 -2.175 + 5537TIP3 OH222919 -2.972 -1.491 -1.377 + 5537TIP3 H122920 -3.066 -1.501 -1.403 + 5537TIP3 H222921 -2.935 -1.574 -1.409 + 5538TIP3 OH222922 -3.728 -1.053 -1.761 + 5538TIP3 H122923 -3.687 -0.967 -1.780 + 5538TIP3 H222924 -3.818 -1.038 -1.793 + 5539TIP3 OH222925 -4.159 -1.561 -2.292 + 5539TIP3 H122926 -4.082 -1.510 -2.258 + 5539TIP3 H222927 -4.228 -1.495 -2.279 + 5540TIP3 OH222928 -3.543 -1.288 -1.802 + 5540TIP3 H122929 -3.572 -1.196 -1.790 + 5540TIP3 H222930 -3.618 -1.336 -1.764 + 5541TIP3 OH222931 -3.524 -0.864 -1.165 + 5541TIP3 H122932 -3.472 -0.789 -1.198 + 5541TIP3 H222933 -3.460 -0.907 -1.108 + 5542TIP3 OH222934 -3.681 -0.767 -1.843 + 5542TIP3 H122935 -3.778 -0.755 -1.835 + 5542TIP3 H222936 -3.649 -0.677 -1.824 + 5543TIP3 OH222937 -3.163 -1.287 -1.201 + 5543TIP3 H122938 -3.213 -1.322 -1.125 + 5543TIP3 H222939 -3.104 -1.360 -1.224 + 5544TIP3 OH222940 -2.963 -1.163 -2.319 + 5544TIP3 H122941 -2.928 -1.205 -2.239 + 5544TIP3 H222942 -3.058 -1.173 -2.301 + 5545TIP3 OH222943 -2.909 -0.849 -0.961 + 5545TIP3 H122944 -2.978 -0.864 -1.029 + 5545TIP3 H222945 -2.872 -0.766 -0.994 + 5546TIP3 OH222946 -2.495 -0.729 -2.269 + 5546TIP3 H122947 -2.426 -0.662 -2.289 + 5546TIP3 H222948 -2.571 -0.668 -2.261 + 5547TIP3 OH222949 -4.102 -2.082 -0.998 + 5547TIP3 H122950 -4.186 -2.049 -1.035 + 5547TIP3 H222951 -4.123 -2.170 -0.963 + 5548TIP3 OH222952 -2.870 -1.302 -2.080 + 5548TIP3 H122953 -2.894 -1.372 -2.017 + 5548TIP3 H222954 -2.774 -1.299 -2.070 + 5549TIP3 OH222955 -4.130 -0.913 -1.159 + 5549TIP3 H122956 -4.109 -1.007 -1.152 + 5549TIP3 H222957 -4.093 -0.880 -1.077 + 5550TIP3 OH222958 -3.519 -1.054 -2.439 + 5550TIP3 H122959 -3.526 -1.118 -2.513 + 5550TIP3 H222960 -3.586 -1.089 -2.378 + 5551TIP3 OH222961 -3.660 -1.100 -2.186 + 5551TIP3 H122962 -3.611 -1.151 -2.121 + 5551TIP3 H222963 -3.645 -1.008 -2.158 + 5552TIP3 OH222964 -3.984 -1.360 -2.153 + 5552TIP3 H122965 -4.055 -1.317 -2.099 + 5552TIP3 H222966 -3.940 -1.281 -2.188 + 5553TIP3 OH222967 -3.213 -2.107 -1.149 + 5553TIP3 H122968 -3.148 -2.080 -1.083 + 5553TIP3 H222969 -3.258 -2.183 -1.106 + 5554TIP3 OH222970 -3.164 -2.150 -2.046 + 5554TIP3 H122971 -3.124 -2.097 -2.119 + 5554TIP3 H222972 -3.102 -2.121 -1.978 + 5555TIP3 OH222973 -3.364 -0.935 -2.129 + 5555TIP3 H122974 -3.449 -0.890 -2.115 + 5555TIP3 H222975 -3.329 -0.887 -2.205 + 5556TIP3 OH222976 -3.407 -1.957 -1.929 + 5556TIP3 H122977 -3.320 -1.913 -1.919 + 5556TIP3 H222978 -3.432 -1.975 -1.836 + 5557TIP3 OH222979 -3.368 -1.873 -1.014 + 5557TIP3 H122980 -3.362 -1.823 -0.931 + 5557TIP3 H222981 -3.314 -1.951 -0.992 + 5558TIP3 OH222982 -3.343 -2.261 -1.839 + 5558TIP3 H122983 -3.361 -2.194 -1.772 + 5558TIP3 H222984 -3.273 -2.218 -1.891 + 5559TIP3 OH222985 -3.639 -0.829 -2.132 + 5559TIP3 H122986 -3.655 -0.749 -2.186 + 5559TIP3 H222987 -3.665 -0.797 -2.043 + 5560TIP3 OH222988 -3.774 -2.162 -2.176 + 5560TIP3 H122989 -3.766 -2.081 -2.124 + 5560TIP3 H222990 -3.691 -2.208 -2.151 + 5561TIP3 OH222991 -2.741 -2.070 -0.926 + 5561TIP3 H122992 -2.837 -2.063 -0.942 + 5561TIP3 H222993 -2.714 -2.094 -1.016 + 5562TIP3 OH222994 -3.934 -1.077 -2.274 + 5562TIP3 H122995 -3.859 -1.033 -2.234 + 5562TIP3 H222996 -3.889 -1.124 -2.347 + 5563TIP3 OH222997 -4.119 -1.862 -2.352 + 5563TIP3 H122998 -4.104 -1.767 -2.342 + 5563TIP3 H222999 -4.191 -1.866 -2.416 + 5564TIP3 OH223000 -2.751 -0.802 -1.362 + 5564TIP3 H123001 -2.782 -0.728 -1.418 + 5564TIP3 H223002 -2.662 -0.773 -1.339 + 5565TIP3 OH223003 -4.025 -2.363 -1.489 + 5565TIP3 H123004 -4.058 -2.363 -1.581 + 5565TIP3 H223005 -4.070 -2.441 -1.451 + 5566TIP3 OH223006 -4.141 -0.983 -1.886 + 5566TIP3 H123007 -4.227 -0.939 -1.871 + 5566TIP3 H223008 -4.100 -0.927 -1.952 + 5567TIP3 OH223009 -4.213 -0.720 -0.737 + 5567TIP3 H123010 -4.151 -0.721 -0.663 + 5567TIP3 H223011 -4.219 -0.815 -0.753 + 5568TIP3 OH223012 -3.736 -0.810 -0.566 + 5568TIP3 H123013 -3.661 -0.866 -0.541 + 5568TIP3 H223014 -3.749 -0.835 -0.659 + 5569TIP3 OH223015 -3.310 -0.882 -2.418 + 5569TIP3 H123016 -3.393 -0.936 -2.418 + 5569TIP3 H223017 -3.249 -0.951 -2.446 + 5570TIP3 OH223018 -2.866 -0.894 -2.410 + 5570TIP3 H123019 -2.852 -0.971 -2.352 + 5570TIP3 H223020 -2.779 -0.884 -2.451 + 5571TIP3 OH223021 -4.197 -1.315 -0.678 + 5571TIP3 H123022 -4.191 -1.405 -0.712 + 5571TIP3 H223023 -4.285 -1.287 -0.709 + 5572TIP3 OH223024 -3.784 -1.308 -2.414 + 5572TIP3 H123025 -3.753 -1.375 -2.351 + 5572TIP3 H223026 -3.710 -1.299 -2.475 + 5573TIP3 OH223027 -3.545 -1.331 -0.691 + 5573TIP3 H123028 -3.562 -1.291 -0.778 + 5573TIP3 H223029 -3.528 -1.425 -0.713 + 5574TIP3 OH223030 -3.237 -1.173 -2.474 + 5574TIP3 H123031 -3.265 -1.172 -2.381 + 5574TIP3 H223032 -3.257 -1.267 -2.494 + 5575TIP3 OH223033 -2.972 -1.304 -0.932 + 5575TIP3 H123034 -2.911 -1.296 -1.007 + 5575TIP3 H223035 -3.056 -1.273 -0.968 + 5576TIP3 OH223036 -4.132 -1.640 -0.698 + 5576TIP3 H123037 -4.055 -1.699 -0.709 + 5576TIP3 H223038 -4.128 -1.620 -0.604 + 5577TIP3 OH223039 -3.669 -1.503 -2.191 + 5577TIP3 H123040 -3.735 -1.550 -2.138 + 5577TIP3 H223041 -3.643 -1.571 -2.256 + 5578TIP3 OH223042 -3.750 -1.721 -0.966 + 5578TIP3 H123043 -3.806 -1.642 -0.955 + 5578TIP3 H223044 -3.686 -1.689 -1.033 + 5579TIP3 OH223045 -3.576 -1.699 -2.371 + 5579TIP3 H123046 -3.579 -1.687 -2.468 + 5579TIP3 H223047 -3.480 -1.696 -2.355 + 5580TIP3 OH223048 -3.219 -1.450 -0.612 + 5580TIP3 H123049 -3.130 -1.467 -0.646 + 5580TIP3 H223050 -3.243 -1.538 -0.580 + 5581TIP3 OH223051 -2.636 -1.446 -2.435 + 5581TIP3 H123052 -2.637 -1.492 -2.521 + 5581TIP3 H223053 -2.631 -1.353 -2.462 + 5582TIP3 OH223054 -3.693 -1.994 -0.855 + 5582TIP3 H123055 -3.683 -2.060 -0.927 + 5582TIP3 H223056 -3.710 -1.913 -0.906 + 5583TIP3 OH223057 -3.657 -2.144 -1.111 + 5583TIP3 H123058 -3.605 -2.095 -1.178 + 5583TIP3 H223059 -3.747 -2.143 -1.148 + 5584TIP3 OH223060 -3.501 -1.601 -1.069 + 5584TIP3 H123061 -3.418 -1.610 -1.119 + 5584TIP3 H223062 -3.533 -1.515 -1.102 + 5585TIP3 OH223063 -3.042 -1.807 -0.592 + 5585TIP3 H123064 -3.022 -1.901 -0.580 + 5585TIP3 H223065 -2.951 -1.771 -0.593 + 5586TIP3 OH223066 -2.955 -1.524 -0.758 + 5586TIP3 H123067 -2.968 -1.446 -0.816 + 5586TIP3 H223068 -2.861 -1.545 -0.777 + 5587TIP3 OH223069 -3.876 -1.804 -0.677 + 5587TIP3 H123070 -3.929 -1.886 -0.678 + 5587TIP3 H223071 -3.797 -1.832 -0.725 + 5588TIP3 OH223072 -3.587 -2.413 -1.075 + 5588TIP3 H123073 -3.602 -2.318 -1.092 + 5588TIP3 H223074 -3.656 -2.455 -1.130 + 5589TIP3 OH223075 -3.460 -1.952 -0.695 + 5589TIP3 H123076 -3.490 -1.982 -0.608 + 5589TIP3 H223077 -3.539 -1.974 -0.749 + 5590TIP3 OH223078 -3.204 -2.050 -0.809 + 5590TIP3 H123079 -3.292 -2.051 -0.767 + 5590TIP3 H223080 -3.155 -2.114 -0.753 + 5591TIP3 OH223081 -3.029 -2.202 -0.641 + 5591TIP3 H123082 -3.034 -2.298 -0.624 + 5591TIP3 H223083 -3.037 -2.163 -0.552 + 5592TIP3 OH223084 -4.012 -2.059 -0.694 + 5592TIP3 H123085 -4.015 -2.131 -0.759 + 5592TIP3 H223086 -4.032 -2.106 -0.611 + 5593TIP3 OH223087 -3.600 -2.465 -0.794 + 5593TIP3 H123088 -3.541 -2.542 -0.789 + 5593TIP3 H223089 -3.602 -2.450 -0.891 + 5594TIP3 OH223090 -3.506 -2.277 -0.610 + 5594TIP3 H123091 -3.533 -2.338 -0.682 + 5594TIP3 H223092 -3.579 -2.214 -0.608 + 5595TIP3 OH223093 -3.599 -0.568 -2.257 + 5595TIP3 H123094 -3.503 -0.563 -2.250 + 5595TIP3 H223095 -3.612 -0.538 -2.348 + 5596TIP3 OH223096 -4.208 -1.087 -2.351 + 5596TIP3 H123097 -4.121 -1.082 -2.308 + 5596TIP3 H223098 -4.204 -1.173 -2.396 + 5597TIP3 OH223099 -4.274 -0.810 -1.641 + 5597TIP3 H123100 -4.279 -0.898 -1.599 + 5597TIP3 H223101 -4.243 -0.756 -1.567 + 5598TIP3 OH223102 -2.723 -1.156 -0.601 + 5598TIP3 H123103 -2.774 -1.185 -0.523 + 5598TIP3 H223104 -2.644 -1.115 -0.562 + 5599TIP3 OH223105 -2.583 -1.318 -2.039 + 5599TIP3 H123106 -2.495 -1.282 -2.018 + 5599TIP3 H223107 -2.598 -1.378 -1.963 + 5600TIP3 OH223108 -2.569 -1.540 -1.821 + 5600TIP3 H123109 -2.588 -1.618 -1.768 + 5600TIP3 H223110 -2.488 -1.508 -1.777 + 5601TIP3 OH223111 -2.567 -1.263 -1.349 + 5601TIP3 H123112 -2.499 -1.314 -1.395 + 5601TIP3 H223113 -2.547 -1.172 -1.377 + 5602TIP3 OH223114 -2.711 -1.028 -1.081 + 5602TIP3 H123115 -2.741 -0.937 -1.071 + 5602TIP3 H223116 -2.726 -1.044 -1.175 + 5603TIP3 OH223117 -2.507 -1.561 -2.185 + 5603TIP3 H123118 -2.567 -1.552 -2.261 + 5603TIP3 H223119 -2.530 -1.481 -2.134 + 5604TIP3 OH223120 -2.670 -1.797 -2.377 + 5604TIP3 H123121 -2.650 -1.755 -2.461 + 5604TIP3 H223122 -2.707 -1.883 -2.403 + 5605TIP3 OH223123 -4.256 -1.448 -1.368 + 5605TIP3 H123124 -4.226 -1.429 -1.459 + 5605TIP3 H223125 -4.175 -1.491 -1.331 + 5606TIP3 OH223126 -2.675 -1.487 -0.840 + 5606TIP3 H123127 -2.612 -1.562 -0.837 + 5606TIP3 H223128 -2.614 -1.412 -0.856 + 5607TIP3 OH223129 -2.531 -1.704 -0.739 + 5607TIP3 H123130 -2.607 -1.763 -0.757 + 5607TIP3 H223131 -2.456 -1.766 -0.733 + 5608TIP3 OH223132 -2.731 -2.099 -2.476 + 5608TIP3 H123133 -2.685 -2.119 -2.393 + 5608TIP3 H223134 -2.824 -2.118 -2.454 + 5609TIP3 OH223135 -2.740 -1.852 -1.443 + 5609TIP3 H123136 -2.644 -1.857 -1.421 + 5609TIP3 H223137 -2.776 -1.864 -1.354 + 5610TIP3 OH223138 -2.717 -1.824 -1.122 + 5610TIP3 H123139 -2.803 -1.784 -1.098 + 5610TIP3 H223140 -2.664 -1.746 -1.148 + 5611TIP3 OH223141 -4.284 -1.954 -0.752 + 5611TIP3 H123142 -4.196 -1.994 -0.762 + 5611TIP3 H223143 -4.343 -2.029 -0.742 + 5612TIP3 OH223144 -2.460 -2.406 -0.590 + 5612TIP3 H123145 -2.421 -2.471 -0.651 + 5612TIP3 H223146 -2.461 -2.326 -0.646 + 5613TIP3 OH223147 -2.697 -2.207 -1.928 + 5613TIP3 H123148 -2.709 -2.253 -1.843 + 5613TIP3 H223149 -2.781 -2.223 -1.974 + 5614TIP3 OH223150 -4.195 -2.102 -1.439 + 5614TIP3 H123151 -4.159 -2.191 -1.446 + 5614TIP3 H223152 -4.115 -2.047 -1.426 + 5615TIP3 OH223153 -4.332 -1.837 -1.358 + 5615TIP3 H123154 -4.295 -1.889 -1.431 + 5615TIP3 H223155 -4.317 -1.747 -1.389 + 5616TIP3 OH223156 -2.523 -2.197 -0.765 + 5616TIP3 H123157 -2.611 -2.155 -0.760 + 5616TIP3 H223158 -2.534 -2.250 -0.847 + 5617TIP3 OH223159 -2.517 -2.177 -2.289 + 5617TIP3 H123160 -2.485 -2.261 -2.327 + 5617TIP3 H223161 -2.434 -2.129 -2.273 + 5618TIP3 OH223162 -4.314 -2.227 -2.009 + 5618TIP3 H123163 -4.399 -2.198 -2.046 + 5618TIP3 H223164 -4.256 -2.154 -2.040 + 5619TIP3 OH223165 -2.828 -0.692 -1.751 + 5619TIP3 H123166 -2.784 -0.711 -1.835 + 5619TIP3 H223167 -2.765 -0.632 -1.709 + 5620TIP3 OH223168 -4.291 -2.330 -1.171 + 5620TIP3 H123169 -4.360 -2.339 -1.101 + 5620TIP3 H223170 -4.335 -2.282 -1.243 + 5621TIP3 OH223171 -4.116 -0.984 -0.692 + 5621TIP3 H123172 -4.168 -1.039 -0.752 + 5621TIP3 H223173 -4.145 -1.015 -0.604 + 5622TIP3 OH223174 -3.802 -0.908 -1.109 + 5622TIP3 H123175 -3.833 -0.826 -1.151 + 5622TIP3 H223176 -3.706 -0.902 -1.129 + 5623TIP3 OH223177 -3.351 -0.784 -0.816 + 5623TIP3 H123178 -3.336 -0.799 -0.720 + 5623TIP3 H223179 -3.272 -0.731 -0.840 + 5624TIP3 OH223180 -3.127 -0.637 -0.886 + 5624TIP3 H123181 -3.054 -0.694 -0.915 + 5624TIP3 H223182 -3.091 -0.600 -0.803 + 5625TIP3 OH223183 -2.642 -2.377 -0.967 + 5625TIP3 H123184 -2.721 -2.361 -1.021 + 5625TIP3 H223185 -2.616 -2.466 -1.000 + 5626TIP3 OH223186 -4.069 -0.607 -1.087 + 5626TIP3 H123187 -4.137 -0.558 -1.138 + 5626TIP3 H223188 -4.102 -0.596 -0.997 + 5627TIP3 OH223189 -3.817 -0.639 -1.223 + 5627TIP3 H123190 -3.904 -0.620 -1.183 + 5627TIP3 H223191 -3.815 -0.575 -1.296 + 5628TIP3 OH223192 -3.338 -0.642 -1.269 + 5628TIP3 H123193 -3.378 -0.599 -1.347 + 5628TIP3 H223194 -3.332 -0.566 -1.207 + 5629TIP3 OH223195 -3.099 -0.765 -1.176 + 5629TIP3 H123196 -3.183 -0.729 -1.210 + 5629TIP3 H223197 -3.042 -0.686 -1.177 + 5630TIP3 OH223198 -2.857 -0.598 -1.142 + 5630TIP3 H123199 -2.838 -0.502 -1.146 + 5630TIP3 H223200 -2.814 -0.629 -1.223 + 5631TIP3 OH223201 -4.126 -0.731 -1.389 + 5631TIP3 H123202 -4.133 -0.778 -1.303 + 5631TIP3 H223203 -4.051 -0.779 -1.430 + 5632TIP3 OH223204 -3.913 -0.859 -1.527 + 5632TIP3 H123205 -3.925 -0.954 -1.506 + 5632TIP3 H223206 -3.819 -0.844 -1.505 + 5633TIP3 OH223207 -3.627 -0.814 -1.454 + 5633TIP3 H123208 -3.611 -0.907 -1.478 + 5633TIP3 H223209 -3.626 -0.820 -1.357 + 5634TIP3 OH223210 -3.299 -2.226 -1.527 + 5634TIP3 H123211 -3.366 -2.295 -1.510 + 5634TIP3 H223212 -3.236 -2.273 -1.583 + 5635TIP3 OH223213 -2.804 -2.414 -1.473 + 5635TIP3 H123214 -2.723 -2.383 -1.517 + 5635TIP3 H223215 -2.873 -2.397 -1.538 + 5636TIP3 OH223216 -2.591 -2.315 -1.679 + 5636TIP3 H123217 -2.525 -2.358 -1.737 + 5636TIP3 H223218 -2.560 -2.223 -1.680 + 5637TIP3 OH223219 -4.108 -2.369 -1.768 + 5637TIP3 H123220 -4.180 -2.397 -1.826 + 5637TIP3 H223221 -4.045 -2.443 -1.781 + 5638TIP3 OH223222 -4.182 -2.409 -2.189 + 5638TIP3 H123223 -4.130 -2.342 -2.238 + 5638TIP3 H223224 -4.233 -2.352 -2.128 + 5639TIP3 OH223225 -3.615 -2.373 -1.778 + 5639TIP3 H123226 -3.525 -2.343 -1.797 + 5639TIP3 H223227 -3.613 -2.383 -1.682 + 5640TIP3 OH223228 -3.058 -2.365 -1.643 + 5640TIP3 H123229 -3.027 -2.385 -1.732 + 5640TIP3 H223230 -3.091 -2.453 -1.615 + 5641TIP3 OH223231 -2.948 -2.362 -2.028 + 5641TIP3 H123232 -3.023 -2.313 -2.065 + 5641TIP3 H223233 -2.982 -2.453 -2.026 + 5642TIP3 OH223234 -4.006 -2.220 -2.334 + 5642TIP3 H123235 -3.947 -2.278 -2.386 + 5642TIP3 H223236 -3.944 -2.190 -2.265 + 5643TIP3 OH223237 -3.507 -2.207 -2.074 + 5643TIP3 H123238 -3.463 -2.263 -2.008 + 5643TIP3 H223239 -3.477 -2.119 -2.046 + 5644TIP3 OH223240 -3.294 -0.628 -2.253 + 5644TIP3 H123241 -3.197 -0.627 -2.255 + 5644TIP3 H223242 -3.312 -0.694 -2.322 + 5645TIP3 OH223243 -2.642 -0.720 -1.990 + 5645TIP3 H123244 -2.665 -0.803 -2.037 + 5645TIP3 H223245 -2.646 -0.655 -2.063 + 5646TIP3 OH223246 -4.079 -2.330 -0.817 + 5646TIP3 H123247 -4.124 -2.406 -0.777 + 5646TIP3 H223248 -3.987 -2.345 -0.788 + 5647TIP3 OH223249 -3.843 -2.392 -0.641 + 5647TIP3 H123250 -3.761 -2.428 -0.682 + 5647TIP3 H223251 -3.877 -2.471 -0.596 + 5648TIP3 OH223252 -4.011 -0.708 -2.402 + 5648TIP3 H123253 -4.045 -0.692 -2.311 + 5648TIP3 H223254 -3.946 -0.777 -2.384 + 5649TIP3 OH223255 -3.030 -2.482 -0.623 + 5649TIP3 H123256 -3.026 -2.525 -0.536 + 5649TIP3 H223257 -2.937 -2.487 -0.651 + 5650TIP3 OH223258 -2.680 -0.861 -0.756 + 5650TIP3 H123259 -2.715 -0.858 -0.845 + 5650TIP3 H223260 -2.657 -0.768 -0.742 + 5651TIP3 OH223261 -1.257 -1.477 -1.755 + 5651TIP3 H123262 -1.275 -1.388 -1.722 + 5651TIP3 H223263 -1.346 -1.503 -1.784 + 5652TIP3 OH223264 -2.138 -1.588 -1.269 + 5652TIP3 H123265 -2.140 -1.659 -1.203 + 5652TIP3 H223266 -2.070 -1.530 -1.232 + 5653TIP3 OH223267 -2.049 -1.118 -1.411 + 5653TIP3 H123268 -2.083 -1.207 -1.431 + 5653TIP3 H223269 -1.962 -1.140 -1.375 + 5654TIP3 OH223270 -2.389 -1.780 -1.873 + 5654TIP3 H123271 -2.412 -1.688 -1.885 + 5654TIP3 H223272 -2.445 -1.825 -1.939 + 5655TIP3 OH223273 -2.311 -1.530 -1.707 + 5655TIP3 H123274 -2.293 -1.607 -1.650 + 5655TIP3 H223275 -2.223 -1.508 -1.738 + 5656TIP3 OH223276 -1.190 -1.849 -1.327 + 5656TIP3 H123277 -1.196 -1.946 -1.326 + 5656TIP3 H223278 -1.210 -1.826 -1.419 + 5657TIP3 OH223279 -1.911 -2.052 -1.619 + 5657TIP3 H123280 -1.900 -1.966 -1.664 + 5657TIP3 H223281 -1.948 -2.104 -1.692 + 5658TIP3 OH223282 -1.101 -2.066 -1.795 + 5658TIP3 H123283 -1.065 -2.059 -1.705 + 5658TIP3 H223284 -1.079 -1.980 -1.832 + 5659TIP3 OH223285 -2.246 -1.779 -1.566 + 5659TIP3 H123286 -2.181 -1.824 -1.509 + 5659TIP3 H223287 -2.234 -1.828 -1.650 + 5660TIP3 OH223288 -1.712 -1.641 -1.610 + 5660TIP3 H123289 -1.636 -1.690 -1.571 + 5660TIP3 H223290 -1.758 -1.712 -1.659 + 5661TIP3 OH223291 -2.047 -2.164 -1.181 + 5661TIP3 H123292 -2.082 -2.114 -1.256 + 5661TIP3 H223293 -2.115 -2.150 -1.115 + 5662TIP3 OH223294 -1.275 -1.187 -1.863 + 5662TIP3 H123295 -1.318 -1.221 -1.942 + 5662TIP3 H223296 -1.331 -1.110 -1.842 + 5663TIP3 OH223297 -0.929 -2.129 -1.567 + 5663TIP3 H123298 -0.986 -2.153 -1.492 + 5663TIP3 H223299 -0.882 -2.054 -1.527 + 5664TIP3 OH223300 -2.073 -1.968 -1.407 + 5664TIP3 H123301 -2.009 -1.910 -1.360 + 5664TIP3 H223302 -2.014 -2.006 -1.476 + 5665TIP3 OH223303 -2.313 -1.221 -2.025 + 5665TIP3 H123304 -2.329 -1.173 -2.108 + 5665TIP3 H223305 -2.290 -1.149 -1.962 + 5666TIP3 OH223306 -1.622 -2.419 -1.495 + 5666TIP3 H123307 -1.643 -2.514 -1.496 + 5666TIP3 H223308 -1.703 -2.382 -1.454 + 5667TIP3 OH223309 -1.161 -0.881 -1.710 + 5667TIP3 H123310 -1.094 -0.951 -1.713 + 5667TIP3 H223311 -1.106 -0.805 -1.685 + 5668TIP3 OH223312 -0.978 -1.111 -1.824 + 5668TIP3 H123313 -1.042 -1.140 -1.892 + 5668TIP3 H223314 -1.014 -1.150 -1.745 + 5669TIP3 OH223315 -1.412 -1.535 -2.016 + 5669TIP3 H123316 -1.477 -1.470 -2.048 + 5669TIP3 H223317 -1.341 -1.525 -2.082 + 5670TIP3 OH223318 -1.380 -1.711 -2.309 + 5670TIP3 H123319 -1.311 -1.679 -2.249 + 5670TIP3 H223320 -1.328 -1.767 -2.369 + 5671TIP3 OH223321 -1.044 -1.549 -1.909 + 5671TIP3 H123322 -1.119 -1.514 -1.854 + 5671TIP3 H223323 -1.014 -1.621 -1.853 + 5672TIP3 OH223324 -1.900 -1.454 -1.731 + 5672TIP3 H123325 -1.928 -1.500 -1.812 + 5672TIP3 H223326 -1.835 -1.516 -1.693 + 5673TIP3 OH223327 -1.834 -1.535 -1.370 + 5673TIP3 H123328 -1.778 -1.554 -1.446 + 5673TIP3 H223329 -1.770 -1.505 -1.304 + 5674TIP3 OH223330 -1.159 -1.590 -2.160 + 5674TIP3 H123331 -1.110 -1.563 -2.080 + 5674TIP3 H223332 -1.112 -1.537 -2.229 + 5675TIP3 OH223333 -2.057 -1.498 -0.989 + 5675TIP3 H123334 -2.053 -1.444 -0.907 + 5675TIP3 H223335 -2.153 -1.507 -0.997 + 5676TIP3 OH223336 -1.433 -0.926 -1.792 + 5676TIP3 H123337 -1.356 -0.897 -1.740 + 5676TIP3 H223338 -1.469 -0.842 -1.826 + 5677TIP3 OH223339 -0.831 -2.405 -2.186 + 5677TIP3 H123340 -0.925 -2.388 -2.170 + 5677TIP3 H223341 -0.794 -2.318 -2.207 + 5678TIP3 OH223342 -2.005 -1.579 -1.978 + 5678TIP3 H123343 -2.027 -1.502 -2.033 + 5678TIP3 H223344 -2.071 -1.643 -2.005 + 5679TIP3 OH223345 -0.677 -0.997 -2.350 + 5679TIP3 H123346 -0.663 -0.903 -2.329 + 5679TIP3 H223347 -0.588 -1.034 -2.335 + 5680TIP3 OH223348 -2.375 -1.295 -1.112 + 5680TIP3 H123349 -2.436 -1.306 -1.186 + 5680TIP3 H223350 -2.366 -1.384 -1.075 + 5681TIP3 OH223351 -2.393 -1.016 -1.405 + 5681TIP3 H123352 -2.301 -1.047 -1.396 + 5681TIP3 H223353 -2.398 -0.952 -1.333 + 5682TIP3 OH223354 -1.460 -0.622 -1.947 + 5682TIP3 H123355 -1.463 -0.635 -2.043 + 5682TIP3 H223356 -1.439 -0.529 -1.940 + 5683TIP3 OH223357 -2.075 -0.731 -1.796 + 5683TIP3 H123358 -2.074 -0.758 -1.703 + 5683TIP3 H223359 -2.168 -0.741 -1.820 + 5684TIP3 OH223360 -1.138 -0.711 -2.243 + 5684TIP3 H123361 -1.076 -0.775 -2.282 + 5684TIP3 H223362 -1.141 -0.742 -2.149 + 5685TIP3 OH223363 -1.196 -0.769 -1.966 + 5685TIP3 H123364 -1.285 -0.742 -1.940 + 5685TIP3 H223365 -1.171 -0.826 -1.890 + 5686TIP3 OH223366 -1.865 -2.299 -1.396 + 5686TIP3 H123367 -1.948 -2.309 -1.446 + 5686TIP3 H223368 -1.890 -2.228 -1.335 + 5687TIP3 OH223369 -1.416 -2.366 -1.042 + 5687TIP3 H123370 -1.366 -2.408 -0.969 + 5687TIP3 H223371 -1.509 -2.383 -1.015 + 5688TIP3 OH223372 -1.007 -1.480 -2.359 + 5688TIP3 H123373 -1.029 -1.494 -2.453 + 5688TIP3 H223374 -0.914 -1.452 -2.366 + 5689TIP3 OH223375 -1.443 -2.101 -2.308 + 5689TIP3 H123376 -1.497 -2.115 -2.229 + 5689TIP3 H223377 -1.483 -2.166 -2.368 + 5690TIP3 OH223378 -1.879 -1.826 -1.262 + 5690TIP3 H123379 -1.929 -1.822 -1.178 + 5690TIP3 H223380 -1.872 -1.731 -1.286 + 5691TIP3 OH223381 -1.881 -1.822 -1.774 + 5691TIP3 H123382 -1.977 -1.831 -1.789 + 5691TIP3 H223383 -1.847 -1.842 -1.864 + 5692TIP3 OH223384 -1.322 -1.768 -1.896 + 5692TIP3 H123385 -1.366 -1.686 -1.927 + 5692TIP3 H223386 -1.253 -1.779 -1.963 + 5693TIP3 OH223387 -1.220 -1.806 -1.612 + 5693TIP3 H123388 -1.249 -1.742 -1.679 + 5693TIP3 H223389 -1.217 -1.887 -1.663 + 5694TIP3 OH223390 -2.143 -1.831 -1.076 + 5694TIP3 H123391 -2.115 -1.797 -0.990 + 5694TIP3 H223392 -2.204 -1.902 -1.051 + 5695TIP3 OH223393 -1.800 -2.053 -2.422 + 5695TIP3 H123394 -1.836 -2.088 -2.338 + 5695TIP3 H223395 -1.881 -2.042 -2.475 + 5696TIP3 OH223396 -2.459 -2.061 -1.710 + 5696TIP3 H123397 -2.395 -2.070 -1.637 + 5696TIP3 H223398 -2.414 -2.101 -1.785 + 5697TIP3 OH223399 -2.299 -2.022 -2.142 + 5697TIP3 H123400 -2.246 -1.972 -2.208 + 5697TIP3 H223401 -2.373 -1.960 -2.126 + 5698TIP3 OH223402 -1.346 -1.669 -1.140 + 5698TIP3 H123403 -1.274 -1.695 -1.200 + 5698TIP3 H223404 -1.351 -1.745 -1.080 + 5699TIP3 OH223405 -1.602 -2.065 -1.668 + 5699TIP3 H123406 -1.698 -2.064 -1.649 + 5699TIP3 H223407 -1.566 -2.078 -1.579 + 5700TIP3 OH223408 -2.146 -1.937 -1.806 + 5700TIP3 H123409 -2.232 -1.917 -1.847 + 5700TIP3 H223410 -2.119 -2.019 -1.852 + 5701TIP3 OH223411 -1.782 -1.908 -2.037 + 5701TIP3 H123412 -1.686 -1.892 -2.034 + 5701TIP3 H223413 -1.813 -1.848 -2.108 + 5702TIP3 OH223414 -1.161 -2.167 -1.366 + 5702TIP3 H123415 -1.206 -2.150 -1.280 + 5702TIP3 H223416 -1.239 -2.189 -1.421 + 5703TIP3 OH223417 -1.939 -1.782 -2.257 + 5703TIP3 H123418 -2.000 -1.812 -2.327 + 5703TIP3 H223419 -1.859 -1.763 -2.308 + 5704TIP3 OH223420 -2.066 -1.347 -0.750 + 5704TIP3 H123421 -2.003 -1.329 -0.677 + 5704TIP3 H223422 -2.147 -1.313 -0.710 + 5705TIP3 OH223423 -1.506 -1.804 -1.491 + 5705TIP3 H123424 -1.429 -1.846 -1.531 + 5705TIP3 H223425 -1.509 -1.847 -1.403 + 5706TIP3 OH223426 -1.974 -2.167 -1.874 + 5706TIP3 H123427 -2.033 -2.244 -1.857 + 5706TIP3 H223428 -1.894 -2.210 -1.907 + 5707TIP3 OH223429 -1.592 -1.952 -1.256 + 5707TIP3 H123430 -1.673 -1.898 -1.251 + 5707TIP3 H223431 -1.545 -1.931 -1.175 + 5708TIP3 OH223432 -1.590 -1.326 -2.076 + 5708TIP3 H123433 -1.667 -1.375 -2.111 + 5708TIP3 H223434 -1.613 -1.316 -1.980 + 5709TIP3 OH223435 -1.176 -2.036 -2.297 + 5709TIP3 H123436 -1.274 -2.041 -2.299 + 5709TIP3 H223437 -1.158 -1.967 -2.231 + 5710TIP3 OH223438 -1.096 -1.859 -2.082 + 5710TIP3 H123439 -1.004 -1.867 -2.051 + 5710TIP3 H223440 -1.096 -1.772 -2.127 + 5711TIP3 OH223441 -2.088 -1.394 -1.499 + 5711TIP3 H123442 -2.022 -1.397 -1.570 + 5711TIP3 H223443 -2.066 -1.473 -1.448 + 5712TIP3 OH223444 -1.353 -1.187 -2.184 + 5712TIP3 H123445 -1.375 -1.102 -2.142 + 5712TIP3 H223446 -1.428 -1.242 -2.154 + 5713TIP3 OH223447 -2.353 -1.560 -0.965 + 5713TIP3 H123448 -2.334 -1.601 -0.878 + 5713TIP3 H223449 -2.415 -1.623 -1.005 + 5714TIP3 OH223450 -0.650 -1.858 -2.102 + 5714TIP3 H123451 -0.698 -1.867 -2.186 + 5714TIP3 H223452 -0.626 -1.764 -2.107 + 5715TIP3 OH223453 -0.824 -0.979 -2.089 + 5715TIP3 H123454 -0.851 -1.059 -2.040 + 5715TIP3 H223455 -0.778 -1.015 -2.166 + 5716TIP3 OH223456 -1.836 -1.055 -1.762 + 5716TIP3 H123457 -1.795 -0.968 -1.767 + 5716TIP3 H223458 -1.929 -1.034 -1.776 + 5717TIP3 OH223459 -2.245 -1.569 -2.313 + 5717TIP3 H123460 -2.187 -1.505 -2.269 + 5717TIP3 H223461 -2.331 -1.550 -2.270 + 5718TIP3 OH223462 -1.659 -1.285 -1.812 + 5718TIP3 H123463 -1.686 -1.195 -1.786 + 5718TIP3 H223464 -1.724 -1.336 -1.761 + 5719TIP3 OH223465 -1.806 -0.749 -1.849 + 5719TIP3 H123466 -1.903 -0.739 -1.835 + 5719TIP3 H223467 -1.771 -0.673 -1.801 + 5720TIP3 OH223468 -1.080 -1.158 -2.318 + 5720TIP3 H123469 -1.040 -1.203 -2.241 + 5720TIP3 H223470 -1.174 -1.170 -2.295 + 5721TIP3 OH223471 -0.604 -0.728 -2.266 + 5721TIP3 H123472 -0.549 -0.660 -2.307 + 5721TIP3 H223473 -0.684 -0.676 -2.250 + 5722TIP3 OH223474 -0.978 -1.291 -2.078 + 5722TIP3 H123475 -1.010 -1.365 -2.024 + 5722TIP3 H223476 -0.882 -1.295 -2.061 + 5723TIP3 OH223477 -1.659 -1.051 -2.464 + 5723TIP3 H123478 -1.630 -1.131 -2.511 + 5723TIP3 H223479 -1.701 -1.090 -2.385 + 5724TIP3 OH223480 -1.773 -1.098 -2.193 + 5724TIP3 H123481 -1.726 -1.151 -2.127 + 5724TIP3 H223482 -1.760 -1.007 -2.158 + 5725TIP3 OH223483 -2.095 -1.354 -2.154 + 5725TIP3 H123484 -2.164 -1.315 -2.097 + 5725TIP3 H223485 -2.045 -1.275 -2.179 + 5726TIP3 OH223486 -1.304 -2.086 -1.126 + 5726TIP3 H123487 -1.260 -2.068 -1.042 + 5726TIP3 H223488 -1.372 -2.151 -1.098 + 5727TIP3 OH223489 -1.240 -2.183 -2.019 + 5727TIP3 H123490 -1.241 -2.133 -2.102 + 5727TIP3 H223491 -1.204 -2.119 -1.955 + 5728TIP3 OH223492 -1.480 -0.931 -2.124 + 5728TIP3 H123493 -1.565 -0.886 -2.112 + 5728TIP3 H223494 -1.444 -0.886 -2.201 + 5729TIP3 OH223495 -1.508 -1.975 -1.926 + 5729TIP3 H123496 -1.442 -1.903 -1.914 + 5729TIP3 H223497 -1.547 -1.982 -1.837 + 5730TIP3 OH223498 -1.447 -2.264 -1.823 + 5730TIP3 H123499 -1.481 -2.189 -1.771 + 5730TIP3 H223500 -1.387 -2.220 -1.886 + 5731TIP3 OH223501 -1.757 -0.827 -2.125 + 5731TIP3 H123502 -1.768 -0.746 -2.178 + 5731TIP3 H223503 -1.779 -0.795 -2.035 + 5732TIP3 OH223504 -1.887 -2.161 -2.185 + 5732TIP3 H123505 -1.888 -2.089 -2.120 + 5732TIP3 H223506 -1.808 -2.212 -2.157 + 5733TIP3 OH223507 -2.049 -1.074 -2.277 + 5733TIP3 H123508 -1.977 -1.024 -2.235 + 5733TIP3 H223509 -1.997 -1.125 -2.342 + 5734TIP3 OH223510 -2.232 -1.855 -2.366 + 5734TIP3 H123511 -2.223 -1.760 -2.343 + 5734TIP3 H223512 -2.322 -1.859 -2.401 + 5735TIP3 OH223513 -2.139 -2.352 -1.485 + 5735TIP3 H123514 -2.160 -2.357 -1.580 + 5735TIP3 H223515 -2.172 -2.438 -1.451 + 5736TIP3 OH223516 -2.247 -1.001 -1.862 + 5736TIP3 H123517 -2.317 -0.946 -1.826 + 5736TIP3 H223518 -2.203 -0.940 -1.923 + 5737TIP3 OH223519 -1.438 -0.881 -2.412 + 5737TIP3 H123520 -1.513 -0.942 -2.422 + 5737TIP3 H223521 -1.366 -0.935 -2.449 + 5738TIP3 OH223522 -0.974 -0.893 -2.404 + 5738TIP3 H123523 -0.959 -0.975 -2.354 + 5738TIP3 H223524 -0.893 -0.886 -2.458 + 5739TIP3 OH223525 -2.345 -1.317 -0.613 + 5739TIP3 H123526 -2.322 -1.406 -0.643 + 5739TIP3 H223527 -2.397 -1.281 -0.685 + 5740TIP3 OH223528 -1.895 -1.308 -2.430 + 5740TIP3 H123529 -1.879 -1.367 -2.354 + 5740TIP3 H223530 -1.808 -1.311 -2.474 + 5741TIP3 OH223531 -1.370 -1.174 -2.468 + 5741TIP3 H123532 -1.375 -1.178 -2.371 + 5741TIP3 H223533 -1.376 -1.270 -2.489 + 5742TIP3 OH223534 -2.233 -1.651 -0.710 + 5742TIP3 H123535 -2.187 -1.735 -0.697 + 5742TIP3 H223536 -2.231 -1.617 -0.618 + 5743TIP3 OH223537 -1.787 -1.498 -2.197 + 5743TIP3 H123538 -1.847 -1.549 -2.139 + 5743TIP3 H223539 -1.757 -1.568 -2.259 + 5744TIP3 OH223540 -1.865 -1.707 -0.970 + 5744TIP3 H123541 -1.916 -1.626 -0.956 + 5744TIP3 H223542 -1.789 -1.675 -1.021 + 5745TIP3 OH223543 -1.690 -1.698 -2.369 + 5745TIP3 H123544 -1.695 -1.691 -2.466 + 5745TIP3 H223545 -1.594 -1.701 -2.355 + 5746TIP3 OH223546 -0.739 -1.445 -2.439 + 5746TIP3 H123547 -0.749 -1.488 -2.525 + 5746TIP3 H223548 -0.751 -1.350 -2.464 + 5747TIP3 OH223549 -1.772 -2.146 -1.086 + 5747TIP3 H123550 -1.727 -2.085 -1.146 + 5747TIP3 H223551 -1.866 -2.136 -1.110 + 5748TIP3 OH223552 -1.617 -1.573 -1.134 + 5748TIP3 H123553 -1.524 -1.601 -1.141 + 5748TIP3 H223554 -1.606 -1.485 -1.098 + 5749TIP3 OH223555 -1.695 -2.407 -1.040 + 5749TIP3 H123556 -1.722 -2.313 -1.048 + 5749TIP3 H223557 -1.764 -2.452 -1.092 + 5750TIP3 OH223558 -1.712 -0.564 -2.256 + 5750TIP3 H123559 -1.616 -0.562 -2.249 + 5750TIP3 H223560 -1.726 -0.526 -2.344 + 5751TIP3 OH223561 -2.325 -1.137 -2.308 + 5751TIP3 H123562 -2.230 -1.118 -2.293 + 5751TIP3 H223563 -2.322 -1.213 -2.368 + 5752TIP3 OH223564 -2.424 -0.606 -1.839 + 5752TIP3 H123565 -2.490 -0.654 -1.892 + 5752TIP3 H223566 -2.398 -0.672 -1.772 + 5753TIP3 OH223567 -2.387 -0.808 -1.625 + 5753TIP3 H123568 -2.409 -0.896 -1.592 + 5753TIP3 H223569 -2.348 -0.770 -1.544 + 5754TIP3 OH223570 -0.698 -1.332 -2.023 + 5754TIP3 H123571 -0.611 -1.291 -2.010 + 5754TIP3 H223572 -0.697 -1.401 -1.954 + 5755TIP3 OH223573 -0.656 -1.532 -1.836 + 5755TIP3 H123574 -0.709 -1.602 -1.799 + 5755TIP3 H223575 -0.582 -1.523 -1.775 + 5756TIP3 OH223576 -0.619 -1.563 -2.194 + 5756TIP3 H123577 -0.672 -1.535 -2.271 + 5756TIP3 H223578 -0.638 -1.491 -2.132 + 5757TIP3 OH223579 -0.797 -1.814 -2.356 + 5757TIP3 H123580 -0.774 -1.753 -2.428 + 5757TIP3 H223581 -0.822 -1.895 -2.405 + 5758TIP3 OH223582 -2.377 -1.482 -1.394 + 5758TIP3 H123583 -2.346 -1.471 -1.486 + 5758TIP3 H223584 -2.292 -1.501 -1.350 + 5759TIP3 OH223585 -0.856 -2.077 -2.440 + 5759TIP3 H123586 -0.796 -2.129 -2.385 + 5759TIP3 H223587 -0.935 -2.132 -2.450 + 5760TIP3 OH223588 -0.862 -1.937 -1.923 + 5760TIP3 H123589 -0.847 -2.029 -1.943 + 5760TIP3 H223590 -0.779 -1.896 -1.954 + 5761TIP3 OH223591 -2.348 -1.951 -0.756 + 5761TIP3 H123592 -2.264 -1.988 -0.730 + 5761TIP3 H223593 -2.406 -2.029 -0.753 + 5762TIP3 OH223594 -2.312 -2.109 -1.469 + 5762TIP3 H123595 -2.269 -2.196 -1.461 + 5762TIP3 H223596 -2.241 -2.051 -1.435 + 5763TIP3 OH223597 -2.462 -1.831 -1.378 + 5763TIP3 H123598 -2.393 -1.847 -1.444 + 5763TIP3 H223599 -2.421 -1.760 -1.326 + 5764TIP3 OH223600 -0.642 -2.188 -2.280 + 5764TIP3 H123601 -0.601 -2.263 -2.325 + 5764TIP3 H223602 -0.564 -2.133 -2.258 + 5765TIP3 OH223603 -2.412 -2.211 -1.968 + 5765TIP3 H123604 -2.509 -2.195 -1.975 + 5765TIP3 H223605 -2.375 -2.146 -2.030 + 5766TIP3 OH223606 -0.935 -0.687 -1.756 + 5766TIP3 H123607 -0.875 -0.716 -1.827 + 5766TIP3 H223608 -0.877 -0.638 -1.698 + 5767TIP3 OH223609 -2.401 -2.312 -1.150 + 5767TIP3 H123610 -2.469 -2.351 -1.093 + 5767TIP3 H223611 -2.454 -2.276 -1.222 + 5768TIP3 OH223612 -2.251 -0.735 -1.372 + 5768TIP3 H123613 -2.210 -0.748 -1.286 + 5768TIP3 H223614 -2.172 -0.728 -1.428 + 5769TIP3 OH223615 -2.027 -0.859 -1.537 + 5769TIP3 H123616 -2.039 -0.951 -1.507 + 5769TIP3 H223617 -1.935 -0.843 -1.506 + 5770TIP3 OH223618 -1.768 -0.834 -1.445 + 5770TIP3 H123619 -1.699 -0.892 -1.477 + 5770TIP3 H223620 -1.729 -0.802 -1.362 + 5771TIP3 OH223621 -1.402 -2.231 -1.516 + 5771TIP3 H123622 -1.479 -2.289 -1.501 + 5771TIP3 H223623 -1.362 -2.273 -1.593 + 5772TIP3 OH223624 -0.874 -2.428 -1.527 + 5772TIP3 H123625 -0.809 -2.357 -1.538 + 5772TIP3 H223626 -0.960 -2.383 -1.531 + 5773TIP3 OH223627 -2.176 -2.355 -1.771 + 5773TIP3 H123628 -2.263 -2.370 -1.813 + 5773TIP3 H223629 -2.135 -2.443 -1.781 + 5774TIP3 OH223630 -2.297 -2.406 -2.180 + 5774TIP3 H123631 -2.246 -2.338 -2.229 + 5774TIP3 H223632 -2.339 -2.353 -2.110 + 5775TIP3 OH223633 -1.727 -2.368 -1.782 + 5775TIP3 H123634 -1.632 -2.348 -1.788 + 5775TIP3 H223635 -1.737 -2.379 -1.687 + 5776TIP3 OH223636 -1.141 -2.379 -1.659 + 5776TIP3 H123637 -1.192 -2.397 -1.739 + 5776TIP3 H223638 -1.184 -2.443 -1.598 + 5777TIP3 OH223639 -2.275 -0.807 -2.067 + 5777TIP3 H123640 -2.342 -0.813 -2.137 + 5777TIP3 H223641 -2.276 -0.712 -2.050 + 5778TIP3 OH223642 -2.123 -2.222 -2.337 + 5778TIP3 H123643 -2.063 -2.281 -2.386 + 5778TIP3 H223644 -2.065 -2.190 -2.266 + 5779TIP3 OH223645 -1.606 -2.205 -2.078 + 5779TIP3 H123646 -1.587 -2.267 -2.006 + 5779TIP3 H223647 -1.595 -2.120 -2.033 + 5780TIP3 OH223648 -1.411 -0.626 -2.251 + 5780TIP3 H123649 -1.313 -0.626 -2.251 + 5780TIP3 H223650 -1.428 -0.696 -2.316 + 5781TIP3 OH223651 -0.720 -0.723 -1.960 + 5781TIP3 H123652 -0.749 -0.798 -2.013 + 5781TIP3 H223653 -0.725 -0.649 -2.021 + 5782TIP3 OH223654 -2.181 -2.319 -0.756 + 5782TIP3 H123655 -2.220 -2.408 -0.765 + 5782TIP3 H223656 -2.098 -2.329 -0.803 + 5783TIP3 OH223657 -2.134 -0.717 -2.383 + 5783TIP3 H123658 -2.158 -0.689 -2.294 + 5783TIP3 H223659 -2.055 -0.772 -2.367 + 5784TIP3 OH223660 1.221 -2.122 -1.295 + 5784TIP3 H123661 1.229 -2.044 -1.240 + 5784TIP3 H223662 1.278 -2.096 -1.370 + 5785TIP3 OH223663 0.682 -1.848 -1.329 + 5785TIP3 H123664 0.684 -1.944 -1.321 + 5785TIP3 H223665 0.646 -1.837 -1.419 + 5786TIP3 OH223666 -0.037 -2.051 -1.613 + 5786TIP3 H123667 -0.013 -1.966 -1.656 + 5786TIP3 H223668 -0.066 -2.102 -1.691 + 5787TIP3 OH223669 0.757 -2.037 -1.793 + 5787TIP3 H123670 0.809 -2.075 -1.719 + 5787TIP3 H223671 0.824 -1.980 -1.833 + 5788TIP3 OH223672 -0.152 -2.154 -1.216 + 5788TIP3 H123673 -0.179 -2.082 -1.277 + 5788TIP3 H223674 -0.215 -2.139 -1.143 + 5789TIP3 OH223675 0.945 -2.107 -1.577 + 5789TIP3 H123676 0.899 -2.164 -1.515 + 5789TIP3 H223677 0.990 -2.044 -1.517 + 5790TIP3 OH223678 -0.188 -1.952 -1.400 + 5790TIP3 H123679 -0.148 -1.872 -1.360 + 5790TIP3 H223680 -0.128 -1.971 -1.475 + 5791TIP3 OH223681 -0.432 -1.235 -2.026 + 5791TIP3 H123682 -0.447 -1.186 -2.108 + 5791TIP3 H223683 -0.412 -1.164 -1.961 + 5792TIP3 OH223684 0.953 -2.197 -1.201 + 5792TIP3 H123685 0.875 -2.156 -1.242 + 5792TIP3 H223686 1.025 -2.174 -1.262 + 5793TIP3 OH223687 0.265 -2.423 -1.498 + 5793TIP3 H123688 0.243 -2.518 -1.499 + 5793TIP3 H223689 0.186 -2.384 -1.456 + 5794TIP3 OH223690 0.895 -1.138 -1.850 + 5794TIP3 H123691 0.807 -1.119 -1.885 + 5794TIP3 H223692 0.885 -1.107 -1.758 + 5795TIP3 OH223693 0.447 -1.469 -2.013 + 5795TIP3 H123694 0.379 -1.470 -2.080 + 5795TIP3 H223695 0.527 -1.491 -2.060 + 5796TIP3 OH223696 0.506 -1.700 -2.306 + 5796TIP3 H123697 0.578 -1.684 -2.244 + 5796TIP3 H223698 0.545 -1.767 -2.365 + 5797TIP3 OH223699 0.729 -1.544 -2.126 + 5797TIP3 H123700 0.791 -1.598 -2.076 + 5797TIP3 H223701 0.780 -1.523 -2.208 + 5798TIP3 OH223702 1.065 -2.410 -2.212 + 5798TIP3 H123703 0.979 -2.399 -2.169 + 5798TIP3 H223704 1.102 -2.320 -2.207 + 5799TIP3 OH223705 1.202 -0.988 -2.348 + 5799TIP3 H123706 1.220 -0.893 -2.333 + 5799TIP3 H223707 1.291 -1.027 -2.335 + 5800TIP3 OH223708 -0.210 -0.746 -1.786 + 5800TIP3 H123709 -0.189 -0.763 -1.694 + 5800TIP3 H223710 -0.301 -0.773 -1.793 + 5801TIP3 OH223711 0.778 -0.705 -2.218 + 5801TIP3 H123712 0.804 -0.772 -2.283 + 5801TIP3 H223713 0.738 -0.759 -2.150 + 5802TIP3 OH223714 0.027 -2.307 -1.398 + 5802TIP3 H123715 -0.053 -2.316 -1.454 + 5802TIP3 H223716 -0.001 -2.232 -1.343 + 5803TIP3 OH223717 0.463 -2.356 -1.044 + 5803TIP3 H123718 0.513 -2.402 -0.974 + 5803TIP3 H223719 0.371 -2.382 -1.026 + 5804TIP3 OH223720 0.778 -1.971 -0.994 + 5804TIP3 H123721 0.725 -1.990 -0.914 + 5804TIP3 H223722 0.762 -1.877 -1.007 + 5805TIP3 OH223723 0.881 -1.488 -2.351 + 5805TIP3 H123724 0.851 -1.501 -2.443 + 5805TIP3 H223725 0.974 -1.464 -2.367 + 5806TIP3 OH223726 0.442 -2.098 -2.310 + 5806TIP3 H123727 0.392 -2.113 -2.228 + 5806TIP3 H223728 0.402 -2.166 -2.368 + 5807TIP3 OH223729 0.018 -1.833 -1.758 + 5807TIP3 H123730 -0.064 -1.783 -1.766 + 5807TIP3 H223731 0.054 -1.827 -1.847 + 5808TIP3 OH223732 0.566 -1.746 -1.894 + 5808TIP3 H123733 0.511 -1.676 -1.931 + 5808TIP3 H223734 0.626 -1.769 -1.966 + 5809TIP3 OH223735 0.450 -1.753 -0.755 + 5809TIP3 H123736 0.401 -1.825 -0.713 + 5809TIP3 H223737 0.534 -1.751 -0.707 + 5810TIP3 OH223738 0.636 -1.816 -1.612 + 5810TIP3 H123739 0.601 -1.766 -1.688 + 5810TIP3 H223740 0.645 -1.904 -1.651 + 5811TIP3 OH223741 -0.220 -1.826 -1.117 + 5811TIP3 H123742 -0.213 -1.754 -1.052 + 5811TIP3 H223743 -0.286 -1.884 -1.078 + 5812TIP3 OH223744 0.086 -2.057 -2.422 + 5812TIP3 H123745 0.051 -2.086 -2.336 + 5812TIP3 H223746 0.005 -2.039 -2.472 + 5813TIP3 OH223747 -0.425 -2.033 -2.159 + 5813TIP3 H123748 -0.355 -1.984 -2.206 + 5813TIP3 H223749 -0.473 -1.960 -2.116 + 5814TIP3 OH223750 0.579 -1.651 -1.131 + 5814TIP3 H123751 0.610 -1.706 -1.204 + 5814TIP3 H223752 0.506 -1.704 -1.094 + 5815TIP3 OH223753 0.279 -2.066 -1.672 + 5815TIP3 H123754 0.185 -2.059 -1.647 + 5815TIP3 H223755 0.321 -2.071 -1.584 + 5816TIP3 OH223756 -0.276 -1.906 -1.864 + 5816TIP3 H123757 -0.364 -1.924 -1.830 + 5816TIP3 H223758 -0.229 -1.991 -1.853 + 5817TIP3 OH223759 0.103 -1.918 -2.047 + 5817TIP3 H123760 0.195 -1.895 -2.027 + 5817TIP3 H223761 0.071 -1.846 -2.103 + 5818TIP3 OH223762 0.718 -2.152 -1.371 + 5818TIP3 H123763 0.657 -2.148 -1.294 + 5818TIP3 H223764 0.655 -2.182 -1.439 + 5819TIP3 OH223765 -0.056 -1.780 -2.255 + 5819TIP3 H123766 -0.104 -1.808 -2.335 + 5819TIP3 H223767 0.025 -1.741 -2.293 + 5820TIP3 OH223768 -0.100 -2.159 -1.862 + 5820TIP3 H123769 -0.153 -2.240 -1.853 + 5820TIP3 H223770 -0.020 -2.190 -1.906 + 5821TIP3 OH223771 0.241 -1.941 -1.270 + 5821TIP3 H123772 0.178 -1.870 -1.259 + 5821TIP3 H223773 0.315 -1.912 -1.214 + 5822TIP3 OH223774 0.709 -2.042 -2.293 + 5822TIP3 H123775 0.611 -2.047 -2.300 + 5822TIP3 H223776 0.724 -1.967 -2.233 + 5823TIP3 OH223777 0.780 -1.842 -2.090 + 5823TIP3 H123778 0.862 -1.877 -2.048 + 5823TIP3 H223779 0.815 -1.789 -2.162 + 5824TIP3 OH223780 1.233 -1.857 -2.116 + 5824TIP3 H123781 1.183 -1.880 -2.197 + 5824TIP3 H223782 1.248 -1.762 -2.133 + 5825TIP3 OH223783 1.054 -0.981 -2.092 + 5825TIP3 H123784 1.048 -1.061 -2.039 + 5825TIP3 H223785 1.106 -1.008 -2.169 + 5826TIP3 OH223786 0.770 -1.456 -1.377 + 5826TIP3 H123787 0.695 -1.502 -1.340 + 5826TIP3 H223788 0.840 -1.521 -1.377 + 5827TIP3 OH223789 -0.345 -1.551 -2.294 + 5827TIP3 H123790 -0.294 -1.485 -2.244 + 5827TIP3 H223791 -0.435 -1.536 -2.259 + 5828TIP3 OH223792 0.826 -1.165 -2.286 + 5828TIP3 H123793 0.827 -1.216 -2.205 + 5828TIP3 H223794 0.731 -1.168 -2.310 + 5829TIP3 OH223795 1.257 -0.716 -2.266 + 5829TIP3 H123796 1.329 -0.656 -2.293 + 5829TIP3 H223797 1.187 -0.651 -2.255 + 5830TIP3 OH223798 -0.343 -2.086 -1.018 + 5830TIP3 H123799 -0.433 -2.056 -1.032 + 5830TIP3 H223800 -0.355 -2.170 -0.970 + 5831TIP3 OH223801 0.297 -1.051 -2.456 + 5831TIP3 H123802 0.286 -1.127 -2.517 + 5831TIP3 H223803 0.216 -1.056 -2.404 + 5832TIP3 OH223804 0.561 -2.106 -1.150 + 5832TIP3 H123805 0.619 -2.074 -1.080 + 5832TIP3 H223806 0.512 -2.178 -1.106 + 5833TIP3 OH223807 0.626 -2.164 -2.022 + 5833TIP3 H123808 0.646 -2.113 -2.101 + 5833TIP3 H223809 0.672 -2.115 -1.951 + 5834TIP3 OH223810 0.369 -1.959 -1.927 + 5834TIP3 H123811 0.447 -1.905 -1.904 + 5834TIP3 H223812 0.334 -1.982 -1.839 + 5835TIP3 OH223813 0.404 -1.844 -1.015 + 5835TIP3 H123814 0.403 -1.805 -0.925 + 5835TIP3 H223815 0.446 -1.929 -0.996 + 5836TIP3 OH223816 0.423 -2.263 -1.836 + 5836TIP3 H123817 0.403 -2.197 -1.766 + 5836TIP3 H223818 0.497 -2.221 -1.883 + 5837TIP3 OH223819 -0.004 -2.161 -2.179 + 5837TIP3 H123820 0.001 -2.081 -2.122 + 5837TIP3 H223821 0.078 -2.207 -2.152 + 5838TIP3 OH223822 1.045 -2.073 -0.942 + 5838TIP3 H123823 0.950 -2.054 -0.937 + 5838TIP3 H223824 1.053 -2.099 -1.034 + 5839TIP3 OH223825 0.888 -1.704 -1.550 + 5839TIP3 H123826 0.796 -1.736 -1.549 + 5839TIP3 H223827 0.928 -1.759 -1.480 + 5840TIP3 OH223828 -0.344 -1.847 -2.370 + 5840TIP3 H123829 -0.331 -1.758 -2.333 + 5840TIP3 H223830 -0.438 -1.848 -2.392 + 5841TIP3 OH223831 1.014 -0.785 -1.425 + 5841TIP3 H123832 0.923 -0.769 -1.392 + 5841TIP3 H223833 1.064 -0.785 -1.342 + 5842TIP3 OH223834 -0.236 -2.371 -1.497 + 5842TIP3 H123835 -0.278 -2.358 -1.584 + 5842TIP3 H223836 -0.287 -2.445 -1.459 + 5843TIP3 OH223837 -0.380 -1.007 -1.871 + 5843TIP3 H123838 -0.451 -0.948 -1.843 + 5843TIP3 H223839 -0.322 -0.944 -1.916 + 5844TIP3 OH223840 0.902 -0.895 -2.399 + 5844TIP3 H123841 0.920 -0.976 -2.349 + 5844TIP3 H223842 0.982 -0.887 -2.454 + 5845TIP3 OH223843 0.558 -1.199 -2.445 + 5845TIP3 H123844 0.488 -1.166 -2.388 + 5845TIP3 H223845 0.525 -1.288 -2.472 + 5846TIP3 OH223846 0.197 -1.678 -2.354 + 5846TIP3 H123847 0.189 -1.668 -2.450 + 5846TIP3 H223848 0.293 -1.675 -2.341 + 5847TIP3 OH223849 1.146 -1.451 -2.441 + 5847TIP3 H123850 1.127 -1.489 -2.530 + 5847TIP3 H223851 1.141 -1.356 -2.463 + 5848TIP3 OH223852 0.076 -1.965 -0.863 + 5848TIP3 H123853 0.079 -2.034 -0.931 + 5848TIP3 H223854 0.054 -1.886 -0.914 + 5849TIP3 OH223855 0.117 -2.145 -1.119 + 5849TIP3 H123856 0.165 -2.086 -1.181 + 5849TIP3 H223857 0.024 -2.135 -1.148 + 5850TIP3 OH223858 0.740 -1.827 -0.624 + 5850TIP3 H123859 0.760 -1.918 -0.598 + 5850TIP3 H223860 0.814 -1.776 -0.592 + 5851TIP3 OH223861 -0.094 -1.840 -0.632 + 5851TIP3 H123862 -0.174 -1.883 -0.669 + 5851TIP3 H223863 -0.038 -1.829 -0.709 + 5852TIP3 OH223864 0.186 -2.411 -1.078 + 5852TIP3 H123865 0.170 -2.316 -1.093 + 5852TIP3 H223866 0.114 -2.451 -1.129 + 5853TIP3 OH223867 0.307 -1.983 -0.704 + 5853TIP3 H123868 0.269 -1.983 -0.615 + 5853TIP3 H223869 0.225 -1.976 -0.757 + 5854TIP3 OH223870 0.573 -2.063 -0.809 + 5854TIP3 H123871 0.485 -2.050 -0.770 + 5854TIP3 H223872 0.622 -2.105 -0.735 + 5855TIP3 OH223873 0.765 -2.169 -0.614 + 5855TIP3 H123874 0.765 -2.265 -0.613 + 5855TIP3 H223875 0.755 -2.146 -0.519 + 5856TIP3 OH223876 -0.280 -2.040 -0.682 + 5856TIP3 H123877 -0.277 -2.103 -0.755 + 5856TIP3 H223878 -0.281 -2.099 -0.604 + 5857TIP3 OH223879 0.170 -2.464 -0.797 + 5857TIP3 H123880 0.225 -2.543 -0.790 + 5857TIP3 H223881 0.168 -2.449 -0.893 + 5858TIP3 OH223882 0.260 -2.290 -0.601 + 5858TIP3 H123883 0.230 -2.345 -0.677 + 5858TIP3 H223884 0.205 -2.212 -0.612 + 5859TIP3 OH223885 -0.420 -1.133 -2.319 + 5859TIP3 H123886 -0.326 -1.130 -2.296 + 5859TIP3 H223887 -0.426 -1.214 -2.373 + 5860TIP3 OH223888 1.271 -0.671 -1.333 + 5860TIP3 H123889 1.264 -0.668 -1.237 + 5860TIP3 H223890 1.364 -0.652 -1.345 + 5861TIP3 OH223891 1.217 -1.491 -1.847 + 5861TIP3 H123892 1.180 -1.569 -1.802 + 5861TIP3 H223893 1.302 -1.479 -1.798 + 5862TIP3 OH223894 1.212 -1.241 -1.316 + 5862TIP3 H123895 1.252 -1.317 -1.360 + 5862TIP3 H223896 1.216 -1.169 -1.380 + 5863TIP3 OH223897 1.201 -1.526 -2.151 + 5863TIP3 H123898 1.204 -1.516 -2.248 + 5863TIP3 H223899 1.270 -1.467 -2.120 + 5864TIP3 OH223900 1.081 -1.810 -2.363 + 5864TIP3 H123901 1.114 -1.759 -2.439 + 5864TIP3 H223902 1.060 -1.896 -2.404 + 5865TIP3 OH223903 0.994 -1.653 -1.801 + 5865TIP3 H123904 0.999 -1.749 -1.817 + 5865TIP3 H223905 0.961 -1.656 -1.707 + 5866TIP3 OH223906 1.030 -2.075 -2.436 + 5866TIP3 H123907 1.093 -2.129 -2.384 + 5866TIP3 H223908 0.956 -2.135 -2.452 + 5867TIP3 OH223909 1.014 -1.938 -1.947 + 5867TIP3 H123910 1.033 -2.033 -1.930 + 5867TIP3 H223911 1.098 -1.913 -1.989 + 5868TIP3 OH223912 1.031 -1.885 -1.381 + 5868TIP3 H123913 1.127 -1.865 -1.381 + 5868TIP3 H223914 1.008 -1.867 -1.289 + 5869TIP3 OH223915 1.291 -2.373 -0.624 + 5869TIP3 H123916 1.336 -2.449 -0.667 + 5869TIP3 H223917 1.316 -2.301 -0.683 + 5870TIP3 OH223918 1.057 -2.225 -1.948 + 5870TIP3 H123919 1.071 -2.260 -1.859 + 5870TIP3 H223920 0.979 -2.277 -1.976 + 5871TIP3 OH223921 -0.417 -2.145 -1.443 + 5871TIP3 H123922 -0.350 -2.214 -1.436 + 5871TIP3 H223923 -0.365 -2.066 -1.422 + 5872TIP3 OH223924 1.255 -2.179 -2.283 + 5872TIP3 H123925 1.283 -2.259 -2.331 + 5872TIP3 H223926 1.337 -2.129 -2.278 + 5873TIP3 OH223927 -0.558 -2.215 -1.980 + 5873TIP3 H123928 -0.630 -2.156 -2.003 + 5873TIP3 H223929 -0.481 -2.160 -1.998 + 5874TIP3 OH223930 -0.554 -2.300 -1.124 + 5874TIP3 H123931 -0.617 -2.364 -1.087 + 5874TIP3 H223932 -0.600 -2.264 -1.200 + 5875TIP3 OH223933 1.135 -2.380 -0.960 + 5875TIP3 H123934 1.059 -2.347 -1.010 + 5875TIP3 H223935 1.153 -2.467 -1.001 + 5876TIP3 OH223936 0.477 -2.229 -1.522 + 5876TIP3 H123937 0.404 -2.293 -1.510 + 5876TIP3 H223938 0.535 -2.276 -1.583 + 5877TIP3 OH223939 0.970 -2.427 -1.480 + 5877TIP3 H123940 1.045 -2.379 -1.520 + 5877TIP3 H223941 0.895 -2.393 -1.530 + 5878TIP3 OH223942 1.176 -2.314 -1.693 + 5878TIP3 H123943 1.250 -2.355 -1.742 + 5878TIP3 H223944 1.209 -2.223 -1.681 + 5879TIP3 OH223945 -0.301 -2.356 -1.784 + 5879TIP3 H123946 -0.394 -2.373 -1.810 + 5879TIP3 H223947 -0.260 -2.444 -1.788 + 5880TIP3 OH223948 -0.414 -2.401 -2.172 + 5880TIP3 H123949 -0.359 -2.339 -2.223 + 5880TIP3 H223950 -0.462 -2.341 -2.112 + 5881TIP3 OH223951 0.158 -2.379 -1.780 + 5881TIP3 H123952 0.246 -2.340 -1.793 + 5881TIP3 H223953 0.152 -2.380 -1.684 + 5882TIP3 OH223954 0.715 -2.368 -1.642 + 5882TIP3 H123955 0.744 -2.389 -1.732 + 5882TIP3 H223956 0.678 -2.453 -1.613 + 5883TIP3 OH223957 0.827 -2.369 -2.042 + 5883TIP3 H123958 0.744 -2.319 -2.053 + 5883TIP3 H223959 0.793 -2.459 -2.026 + 5884TIP3 OH223960 -0.373 -0.808 -2.075 + 5884TIP3 H123961 -0.453 -0.799 -2.129 + 5884TIP3 H223962 -0.359 -0.716 -2.045 + 5885TIP3 OH223963 -0.236 -2.229 -2.337 + 5885TIP3 H123964 -0.172 -2.281 -2.387 + 5885TIP3 H223965 -0.180 -2.193 -2.266 + 5886TIP3 OH223966 0.274 -2.207 -2.076 + 5886TIP3 H123967 0.307 -2.263 -2.004 + 5886TIP3 H223968 0.287 -2.119 -2.038 + 5887TIP3 OH223969 1.155 -0.722 -1.978 + 5887TIP3 H123970 1.130 -0.805 -2.022 + 5887TIP3 H223971 1.127 -0.655 -2.041 + 5888TIP3 OH223972 -0.319 -2.332 -0.818 + 5888TIP3 H123973 -0.349 -2.415 -0.775 + 5888TIP3 H223974 -0.226 -2.336 -0.789 + 5889TIP3 OH223975 -0.069 -2.397 -0.623 + 5889TIP3 H123976 0.004 -2.437 -0.674 + 5889TIP3 H223977 -0.128 -2.474 -0.614 + 5890TIP3 OH223978 0.740 -2.474 -0.609 + 5890TIP3 H123979 0.757 -2.517 -0.525 + 5890TIP3 H223980 0.829 -2.476 -0.650 + 5891TIP3 OH223981 2.499 -1.481 -1.746 + 5891TIP3 H123982 2.495 -1.387 -1.724 + 5891TIP3 H223983 2.418 -1.493 -1.797 + 5892TIP3 OH223984 2.383 -1.539 -1.437 + 5892TIP3 H123985 2.382 -1.588 -1.353 + 5892TIP3 H223986 2.353 -1.607 -1.500 + 5893TIP3 OH223987 1.642 -1.560 -1.241 + 5893TIP3 H123988 1.636 -1.639 -1.184 + 5893TIP3 H223989 1.727 -1.522 -1.217 + 5894TIP3 OH223990 2.750 -1.238 -1.588 + 5894TIP3 H123991 2.719 -1.311 -1.534 + 5894TIP3 H223992 2.787 -1.180 -1.520 + 5895TIP3 OH223993 1.721 -1.124 -1.444 + 5895TIP3 H123994 1.690 -1.216 -1.457 + 5895TIP3 H223995 1.816 -1.138 -1.426 + 5896TIP3 OH223996 1.392 -1.776 -1.882 + 5896TIP3 H123997 1.360 -1.687 -1.867 + 5896TIP3 H223998 1.317 -1.821 -1.923 + 5897TIP3 OH223999 1.456 -1.530 -1.711 + 5897TIP3 H124000 1.468 -1.599 -1.643 + 5897TIP3 H224001 1.548 -1.509 -1.732 + 5898TIP3 OH224002 2.454 -0.725 -1.540 + 5898TIP3 H124003 2.509 -0.798 -1.572 + 5898TIP3 H224004 2.433 -0.757 -1.451 + 5899TIP3 OH224005 2.232 -1.291 -1.377 + 5899TIP3 H124006 2.269 -1.363 -1.430 + 5899TIP3 H224007 2.311 -1.269 -1.324 + 5900TIP3 OH224008 3.097 -2.133 -1.316 + 5900TIP3 H124009 3.121 -2.076 -1.242 + 5900TIP3 H224010 3.159 -2.101 -1.385 + 5901TIP3 OH224011 2.562 -1.853 -1.326 + 5901TIP3 H124012 2.576 -1.949 -1.321 + 5901TIP3 H224013 2.552 -1.840 -1.422 + 5902TIP3 OH224014 1.858 -2.051 -1.619 + 5902TIP3 H124015 1.872 -1.965 -1.663 + 5902TIP3 H224016 1.822 -2.103 -1.693 + 5903TIP3 OH224017 2.642 -2.037 -1.791 + 5903TIP3 H124018 2.697 -2.078 -1.719 + 5903TIP3 H224019 2.711 -1.990 -1.840 + 5904TIP3 OH224020 1.525 -1.778 -1.567 + 5904TIP3 H124021 1.586 -1.826 -1.509 + 5904TIP3 H224022 1.535 -1.827 -1.650 + 5905TIP3 OH224023 2.065 -1.639 -1.624 + 5905TIP3 H124024 2.135 -1.693 -1.583 + 5905TIP3 H224025 2.013 -1.707 -1.672 + 5906TIP3 OH224026 3.175 -1.990 -1.063 + 5906TIP3 H124027 3.112 -1.923 -1.095 + 5906TIP3 H224028 3.140 -2.006 -0.975 + 5907TIP3 OH224029 1.734 -2.171 -1.198 + 5907TIP3 H124030 1.696 -2.120 -1.272 + 5907TIP3 H224031 1.666 -2.155 -1.130 + 5908TIP3 OH224032 2.497 -1.189 -1.871 + 5908TIP3 H124033 2.447 -1.221 -1.946 + 5908TIP3 H224034 2.447 -1.111 -1.843 + 5909TIP3 OH224035 2.013 -1.381 -1.203 + 5909TIP3 H124036 1.965 -1.312 -1.152 + 5909TIP3 H224037 2.087 -1.329 -1.239 + 5910TIP3 OH224038 2.823 -2.108 -1.585 + 5910TIP3 H124039 2.799 -2.182 -1.526 + 5910TIP3 H224040 2.875 -2.053 -1.524 + 5911TIP3 OH224041 1.698 -1.968 -1.408 + 5911TIP3 H124042 1.761 -1.910 -1.360 + 5911TIP3 H224043 1.757 -2.003 -1.478 + 5912TIP3 OH224044 1.885 -1.179 -1.074 + 5912TIP3 H124045 1.877 -1.090 -1.109 + 5912TIP3 H224046 1.808 -1.186 -1.016 + 5913TIP3 OH224047 1.417 -1.240 -2.035 + 5913TIP3 H124048 1.415 -1.186 -2.115 + 5913TIP3 H224049 1.439 -1.174 -1.966 + 5914TIP3 OH224050 2.841 -2.194 -1.194 + 5914TIP3 H124051 2.761 -2.162 -1.242 + 5914TIP3 H224052 2.909 -2.185 -1.263 + 5915TIP3 OH224053 2.151 -2.423 -1.496 + 5915TIP3 H124054 2.129 -2.518 -1.499 + 5915TIP3 H224055 2.069 -2.385 -1.457 + 5916TIP3 OH224056 2.631 -0.885 -1.712 + 5916TIP3 H124057 2.680 -0.968 -1.715 + 5916TIP3 H224058 2.702 -0.820 -1.698 + 5917TIP3 OH224059 2.793 -1.114 -1.846 + 5917TIP3 H124060 2.714 -1.151 -1.890 + 5917TIP3 H224061 2.788 -1.158 -1.759 + 5918TIP3 OH224062 2.941 -1.191 -0.983 + 5918TIP3 H124063 2.927 -1.264 -1.045 + 5918TIP3 H224064 2.934 -1.119 -1.048 + 5919TIP3 OH224065 2.360 -1.531 -2.017 + 5919TIP3 H124066 2.294 -1.468 -2.052 + 5919TIP3 H224067 2.432 -1.523 -2.081 + 5920TIP3 OH224068 2.390 -1.708 -2.312 + 5920TIP3 H124069 2.458 -1.679 -2.248 + 5920TIP3 H224070 2.441 -1.768 -2.368 + 5921TIP3 OH224071 3.120 -1.602 -1.191 + 5921TIP3 H124072 3.042 -1.541 -1.186 + 5921TIP3 H224073 3.164 -1.564 -1.270 + 5922TIP3 OH224074 2.713 -1.531 -1.909 + 5922TIP3 H124075 2.644 -1.508 -1.842 + 5922TIP3 H224076 2.774 -1.585 -1.854 + 5923TIP3 OH224077 2.694 -1.675 -1.025 + 5923TIP3 H124078 2.700 -1.593 -0.974 + 5923TIP3 H224079 2.631 -1.646 -1.093 + 5924TIP3 OH224080 1.872 -1.452 -1.731 + 5924TIP3 H124081 1.842 -1.497 -1.812 + 5924TIP3 H224082 1.937 -1.515 -1.695 + 5925TIP3 OH224083 2.016 -1.113 -1.461 + 5925TIP3 H124084 2.015 -1.155 -1.548 + 5925TIP3 H224085 2.096 -1.154 -1.421 + 5926TIP3 OH224086 1.924 -1.573 -1.385 + 5926TIP3 H124087 1.986 -1.571 -1.461 + 5926TIP3 H224088 1.962 -1.504 -1.326 + 5927TIP3 OH224089 2.519 -1.018 -1.334 + 5927TIP3 H124090 2.558 -0.950 -1.277 + 5927TIP3 H224091 2.537 -1.100 -1.286 + 5928TIP3 OH224092 2.611 -1.586 -2.163 + 5928TIP3 H124093 2.654 -1.556 -2.079 + 5928TIP3 H224094 2.657 -1.528 -2.229 + 5929TIP3 OH224095 2.351 -0.925 -1.807 + 5929TIP3 H124096 2.404 -0.901 -1.730 + 5929TIP3 H224097 2.304 -0.843 -1.828 + 5930TIP3 OH224098 2.951 -2.410 -2.213 + 5930TIP3 H124099 2.863 -2.402 -2.172 + 5930TIP3 H224100 2.985 -2.320 -2.203 + 5931TIP3 OH224101 1.766 -1.577 -1.978 + 5931TIP3 H124102 1.742 -1.501 -2.033 + 5931TIP3 H224103 1.701 -1.643 -2.004 + 5932TIP3 OH224104 3.098 -0.990 -2.376 + 5932TIP3 H124105 3.110 -0.902 -2.333 + 5932TIP3 H224106 3.176 -1.038 -2.342 + 5933TIP3 OH224107 1.357 -1.014 -1.452 + 5933TIP3 H124108 1.445 -1.044 -1.427 + 5933TIP3 H224109 1.334 -0.951 -1.381 + 5934TIP3 OH224110 3.211 -0.954 -0.826 + 5934TIP3 H124111 3.200 -1.046 -0.856 + 5934TIP3 H224112 3.118 -0.930 -0.803 + 5935TIP3 OH224113 2.304 -1.021 -0.959 + 5935TIP3 H124114 2.320 -0.956 -0.888 + 5935TIP3 H224115 2.221 -1.060 -0.932 + 5936TIP3 OH224116 2.312 -0.650 -1.958 + 5936TIP3 H124117 2.310 -0.638 -2.054 + 5936TIP3 H224118 2.308 -0.559 -1.924 + 5937TIP3 OH224119 1.686 -0.760 -1.803 + 5937TIP3 H124120 1.707 -0.787 -1.711 + 5937TIP3 H224121 1.592 -0.781 -1.807 + 5938TIP3 OH224122 2.642 -0.718 -2.244 + 5938TIP3 H124123 2.692 -0.789 -2.286 + 5938TIP3 H224124 2.635 -0.750 -2.152 + 5939TIP3 OH224125 2.578 -0.768 -1.965 + 5939TIP3 H124126 2.483 -0.753 -1.946 + 5939TIP3 H224127 2.599 -0.831 -1.893 + 5940TIP3 OH224128 2.896 -1.820 -0.791 + 5940TIP3 H124129 2.838 -1.781 -0.858 + 5940TIP3 H224130 2.898 -1.913 -0.821 + 5941TIP3 OH224131 1.908 -2.309 -1.402 + 5941TIP3 H124132 1.825 -2.313 -1.452 + 5941TIP3 H224133 1.889 -2.234 -1.344 + 5942TIP3 OH224134 2.346 -2.352 -1.041 + 5942TIP3 H124135 2.399 -2.402 -0.975 + 5942TIP3 H224136 2.256 -2.384 -1.026 + 5943TIP3 OH224137 2.664 -1.970 -0.984 + 5943TIP3 H124138 2.600 -1.987 -0.913 + 5943TIP3 H224139 2.654 -1.875 -1.003 + 5944TIP3 OH224140 2.754 -1.471 -2.371 + 5944TIP3 H124141 2.744 -1.501 -2.463 + 5944TIP3 H224142 2.850 -1.455 -2.366 + 5945TIP3 OH224143 2.330 -2.101 -2.310 + 5945TIP3 H124144 2.279 -2.112 -2.228 + 5945TIP3 H224145 2.286 -2.167 -2.367 + 5946TIP3 OH224146 1.891 -1.831 -1.256 + 5946TIP3 H124147 1.832 -1.818 -1.179 + 5946TIP3 H224148 1.902 -1.740 -1.289 + 5947TIP3 OH224149 1.889 -1.821 -1.775 + 5947TIP3 H124150 1.793 -1.832 -1.790 + 5947TIP3 H224151 1.923 -1.843 -1.863 + 5948TIP3 OH224152 2.448 -1.767 -1.897 + 5948TIP3 H124153 2.408 -1.683 -1.928 + 5948TIP3 H224154 2.518 -1.780 -1.963 + 5949TIP3 OH224155 2.370 -1.742 -0.757 + 5949TIP3 H124156 2.313 -1.813 -0.723 + 5949TIP3 H224157 2.456 -1.761 -0.714 + 5950TIP3 OH224158 2.534 -1.827 -1.618 + 5950TIP3 H124159 2.506 -1.769 -1.691 + 5950TIP3 H224160 2.555 -1.908 -1.668 + 5951TIP3 OH224161 1.639 -1.814 -1.077 + 5951TIP3 H124162 1.654 -1.781 -0.987 + 5951TIP3 H224163 1.594 -1.899 -1.059 + 5952TIP3 OH224164 1.979 -2.060 -2.423 + 5952TIP3 H124165 1.940 -2.091 -2.339 + 5952TIP3 H224166 1.902 -2.024 -2.468 + 5953TIP3 OH224167 1.315 -2.065 -1.717 + 5953TIP3 H124168 1.373 -2.066 -1.639 + 5953TIP3 H224169 1.368 -2.108 -1.786 + 5954TIP3 OH224170 1.475 -2.024 -2.142 + 5954TIP3 H124171 1.528 -1.976 -2.208 + 5954TIP3 H224172 1.405 -1.959 -2.125 + 5955TIP3 OH224173 2.441 -1.658 -1.174 + 5955TIP3 H124174 2.487 -1.731 -1.222 + 5955TIP3 H224175 2.409 -1.705 -1.095 + 5956TIP3 OH224176 2.165 -2.064 -1.673 + 5956TIP3 H124177 2.071 -2.066 -1.647 + 5956TIP3 H224178 2.208 -2.080 -1.587 + 5957TIP3 OH224179 1.623 -1.938 -1.806 + 5957TIP3 H124180 1.539 -1.914 -1.850 + 5957TIP3 H224181 1.651 -2.018 -1.854 + 5958TIP3 OH224182 1.987 -1.908 -2.037 + 5958TIP3 H124183 2.083 -1.898 -2.030 + 5958TIP3 H224184 1.961 -1.847 -2.107 + 5959TIP3 OH224185 2.603 -2.144 -1.369 + 5959TIP3 H124186 2.540 -2.147 -1.294 + 5959TIP3 H224187 2.548 -2.181 -1.440 + 5960TIP3 OH224188 1.831 -1.780 -2.259 + 5960TIP3 H124189 1.773 -1.809 -2.331 + 5960TIP3 H224190 1.913 -1.763 -2.307 + 5961TIP3 OH224191 2.908 -0.574 -0.696 + 5961TIP3 H124192 2.909 -0.527 -0.780 + 5961TIP3 H224193 2.973 -0.525 -0.644 + 5962TIP3 OH224194 2.266 -1.810 -1.491 + 5962TIP3 H124195 2.343 -1.851 -1.533 + 5962TIP3 H224196 2.251 -1.868 -1.414 + 5963TIP3 OH224197 1.796 -2.166 -1.873 + 5963TIP3 H124198 1.742 -2.245 -1.857 + 5963TIP3 H224199 1.878 -2.204 -1.908 + 5964TIP3 OH224200 2.164 -1.963 -1.264 + 5964TIP3 H124201 2.088 -1.903 -1.260 + 5964TIP3 H224202 2.215 -1.938 -1.184 + 5965TIP3 OH224203 2.180 -1.325 -2.076 + 5965TIP3 H124204 2.102 -1.374 -2.109 + 5965TIP3 H224205 2.159 -1.317 -1.979 + 5966TIP3 OH224206 2.908 -1.427 -1.200 + 5966TIP3 H124207 2.942 -1.344 -1.242 + 5966TIP3 H224208 2.819 -1.430 -1.240 + 5967TIP3 OH224209 2.597 -2.034 -2.307 + 5967TIP3 H124210 2.499 -2.044 -2.301 + 5967TIP3 H224211 2.616 -1.970 -2.235 + 5968TIP3 OH224212 2.326 -1.329 -0.940 + 5968TIP3 H124213 2.308 -1.359 -0.850 + 5968TIP3 H224214 2.323 -1.234 -0.931 + 5969TIP3 OH224215 2.664 -1.860 -2.098 + 5969TIP3 H124216 2.748 -1.875 -2.050 + 5969TIP3 H224217 2.674 -1.769 -2.130 + 5970TIP3 OH224218 1.679 -1.401 -1.499 + 5970TIP3 H124219 1.747 -1.410 -1.568 + 5970TIP3 H224220 1.697 -1.478 -1.442 + 5971TIP3 OH224221 2.418 -1.187 -2.188 + 5971TIP3 H124222 2.395 -1.102 -2.144 + 5971TIP3 H224223 2.346 -1.244 -2.156 + 5972TIP3 OH224224 2.106 -1.592 -0.738 + 5972TIP3 H124225 2.073 -1.610 -0.826 + 5972TIP3 H224226 2.199 -1.613 -0.744 + 5973TIP3 OH224227 2.585 -1.086 -0.976 + 5973TIP3 H124228 2.498 -1.054 -1.008 + 5973TIP3 H224229 2.596 -1.034 -0.896 + 5974TIP3 OH224230 3.123 -1.862 -2.119 + 5974TIP3 H124231 3.064 -1.877 -2.195 + 5974TIP3 H224232 3.136 -1.765 -2.128 + 5975TIP3 OH224233 3.165 -1.258 -0.840 + 5975TIP3 H124234 3.075 -1.226 -0.863 + 5975TIP3 H224235 3.201 -1.272 -0.930 + 5976TIP3 OH224236 2.932 -1.002 -2.122 + 5976TIP3 H124237 2.907 -1.063 -2.050 + 5976TIP3 H224238 3.007 -1.046 -2.162 + 5977TIP3 OH224239 2.667 -1.465 -1.365 + 5977TIP3 H124240 2.574 -1.479 -1.392 + 5977TIP3 H224241 2.713 -1.533 -1.418 + 5978TIP3 OH224242 1.929 -1.058 -1.775 + 5978TIP3 H124243 1.974 -0.971 -1.775 + 5978TIP3 H224244 1.837 -1.031 -1.788 + 5979TIP3 OH224245 1.517 -1.575 -2.291 + 5979TIP3 H124246 1.586 -1.514 -2.258 + 5979TIP3 H224247 1.440 -1.517 -2.287 + 5980TIP3 OH224248 2.114 -1.287 -1.809 + 5980TIP3 H124249 2.084 -1.196 -1.791 + 5980TIP3 H224250 2.046 -1.338 -1.763 + 5981TIP3 OH224251 2.140 -0.871 -1.179 + 5981TIP3 H124252 2.191 -0.793 -1.205 + 5981TIP3 H224253 2.202 -0.917 -1.122 + 5982TIP3 OH224254 1.976 -0.765 -1.850 + 5982TIP3 H124255 1.881 -0.754 -1.837 + 5982TIP3 H224256 2.010 -0.677 -1.821 + 5983TIP3 OH224257 2.468 -1.292 -1.213 + 5983TIP3 H124258 2.444 -1.314 -1.122 + 5983TIP3 H224259 2.547 -1.346 -1.227 + 5984TIP3 OH224260 2.690 -1.147 -2.323 + 5984TIP3 H124261 2.733 -1.191 -2.247 + 5984TIP3 H224262 2.597 -1.164 -2.299 + 5985TIP3 OH224263 2.760 -0.817 -0.948 + 5985TIP3 H124264 2.691 -0.862 -0.999 + 5985TIP3 H224265 2.769 -0.736 -1.001 + 5986TIP3 OH224266 3.161 -0.731 -2.271 + 5986TIP3 H124267 3.233 -0.666 -2.286 + 5986TIP3 H224268 3.086 -0.668 -2.264 + 5987TIP3 OH224269 1.532 -2.086 -1.011 + 5987TIP3 H124270 1.439 -2.063 -1.019 + 5987TIP3 H224271 1.527 -2.171 -0.963 + 5988TIP3 OH224272 2.785 -1.303 -2.093 + 5988TIP3 H124273 2.755 -1.365 -2.024 + 5988TIP3 H224274 2.878 -1.292 -2.069 + 5989TIP3 OH224275 2.112 -1.052 -2.464 + 5989TIP3 H124276 2.141 -1.133 -2.511 + 5989TIP3 H224277 2.071 -1.090 -2.385 + 5990TIP3 OH224278 1.997 -1.099 -2.193 + 5990TIP3 H124279 2.046 -1.152 -2.128 + 5990TIP3 H224280 2.011 -1.008 -2.159 + 5991TIP3 OH224281 1.667 -1.349 -2.150 + 5991TIP3 H124282 1.599 -1.311 -2.092 + 5991TIP3 H224283 1.718 -1.269 -2.173 + 5992TIP3 OH224284 2.447 -2.110 -1.150 + 5992TIP3 H124285 2.508 -2.082 -1.080 + 5992TIP3 H224286 2.398 -2.182 -1.108 + 5993TIP3 OH224287 2.516 -2.167 -2.024 + 5993TIP3 H124288 2.527 -2.106 -2.099 + 5993TIP3 H224289 2.555 -2.116 -1.951 + 5994TIP3 OH224290 2.289 -0.940 -2.132 + 5994TIP3 H124291 2.210 -0.889 -2.107 + 5994TIP3 H224292 2.327 -0.885 -2.202 + 5995TIP3 OH224293 2.253 -1.966 -1.930 + 5995TIP3 H124294 2.327 -1.903 -1.914 + 5995TIP3 H224295 2.223 -1.983 -1.839 + 5996TIP3 OH224296 2.289 -1.872 -1.015 + 5996TIP3 H124297 2.288 -1.819 -0.933 + 5996TIP3 H224298 2.342 -1.948 -0.987 + 5997TIP3 OH224299 2.307 -2.264 -1.837 + 5997TIP3 H124300 2.290 -2.198 -1.767 + 5997TIP3 H224301 2.383 -2.223 -1.883 + 5998TIP3 OH224302 2.011 -0.828 -2.129 + 5998TIP3 H124303 2.004 -0.745 -2.180 + 5998TIP3 H224304 1.997 -0.797 -2.037 + 5999TIP3 OH224305 1.885 -2.161 -2.183 + 5999TIP3 H124306 1.885 -2.086 -2.121 + 5999TIP3 H224307 1.965 -2.209 -2.155 + 6000TIP3 OH224308 2.919 -2.070 -0.927 + 6000TIP3 H124309 2.822 -2.058 -0.939 + 6000TIP3 H224310 2.939 -2.100 -1.017 + 6001TIP3 OH224311 2.769 -1.690 -1.527 + 6001TIP3 H124312 2.684 -1.733 -1.548 + 6001TIP3 H224313 2.816 -1.759 -1.476 + 6002TIP3 OH224314 1.723 -1.075 -2.278 + 6002TIP3 H124315 1.795 -1.024 -2.235 + 6002TIP3 H224316 1.776 -1.127 -2.340 + 6003TIP3 OH224317 1.531 -1.852 -2.353 + 6003TIP3 H124318 1.542 -1.758 -2.332 + 6003TIP3 H224319 1.452 -1.852 -2.408 + 6004TIP3 OH224320 2.837 -0.785 -1.377 + 6004TIP3 H124321 2.864 -0.705 -1.424 + 6004TIP3 H224322 2.919 -0.834 -1.364 + 6005TIP3 OH224323 1.632 -2.353 -1.485 + 6005TIP3 H124324 1.612 -2.355 -1.581 + 6005TIP3 H224325 1.597 -2.438 -1.454 + 6006TIP3 OH224326 1.500 -1.021 -1.876 + 6006TIP3 H124327 1.441 -0.957 -1.835 + 6006TIP3 H224328 1.565 -0.963 -1.918 + 6007TIP3 OH224329 2.334 -0.879 -2.418 + 6007TIP3 H124330 2.256 -0.939 -2.420 + 6007TIP3 H224331 2.402 -0.941 -2.450 + 6008TIP3 OH224332 2.538 -0.989 -0.690 + 6008TIP3 H124333 2.542 -1.082 -0.668 + 6008TIP3 H224334 2.609 -0.949 -0.636 + 6009TIP3 OH224335 2.814 -0.897 -2.445 + 6009TIP3 H124336 2.826 -0.961 -2.373 + 6009TIP3 H224337 2.904 -0.865 -2.460 + 6010TIP3 OH224338 1.876 -1.309 -2.429 + 6010TIP3 H124339 1.893 -1.367 -2.353 + 6010TIP3 H224340 1.963 -1.313 -2.474 + 6011TIP3 OH224341 2.403 -1.173 -2.467 + 6011TIP3 H124342 2.396 -1.179 -2.370 + 6011TIP3 H224343 2.395 -1.268 -2.490 + 6012TIP3 OH224344 2.657 -1.371 -0.958 + 6012TIP3 H124345 2.731 -1.316 -0.987 + 6012TIP3 H224346 2.588 -1.303 -0.952 + 6013TIP3 OH224347 1.980 -1.498 -2.198 + 6013TIP3 H124348 1.925 -1.550 -2.138 + 6013TIP3 H224349 2.013 -1.567 -2.259 + 6014TIP3 OH224350 1.897 -1.699 -0.969 + 6014TIP3 H124351 1.870 -1.620 -0.922 + 6014TIP3 H224352 1.975 -1.669 -1.020 + 6015TIP3 OH224353 2.081 -1.697 -2.369 + 6015TIP3 H124354 2.075 -1.690 -2.466 + 6015TIP3 H224355 2.178 -1.699 -2.356 + 6016TIP3 OH224356 2.478 -1.435 -0.646 + 6016TIP3 H124357 2.558 -1.485 -0.668 + 6016TIP3 H224358 2.418 -1.503 -0.615 + 6017TIP3 OH224359 3.022 -1.451 -2.431 + 6017TIP3 H124360 3.022 -1.491 -2.520 + 6017TIP3 H224361 3.046 -1.360 -2.451 + 6018TIP3 OH224362 1.956 -1.987 -0.852 + 6018TIP3 H124363 1.968 -2.052 -0.924 + 6018TIP3 H224364 1.939 -1.905 -0.901 + 6019TIP3 OH224365 2.000 -2.148 -1.111 + 6019TIP3 H124366 2.052 -2.093 -1.172 + 6019TIP3 H224367 1.909 -2.140 -1.144 + 6020TIP3 OH224368 2.147 -1.602 -1.080 + 6020TIP3 H124369 2.236 -1.608 -1.118 + 6020TIP3 H224370 2.125 -1.509 -1.098 + 6021TIP3 OH224371 2.611 -1.804 -0.595 + 6021TIP3 H124372 2.628 -1.898 -0.577 + 6021TIP3 H224373 2.700 -1.768 -0.602 + 6022TIP3 OH224374 2.725 -1.532 -0.745 + 6022TIP3 H124375 2.682 -1.473 -0.810 + 6022TIP3 H224376 2.814 -1.539 -0.786 + 6023TIP3 OH224377 1.783 -1.815 -0.657 + 6023TIP3 H124378 1.712 -1.881 -0.669 + 6023TIP3 H224379 1.857 -1.849 -0.708 + 6024TIP3 OH224380 2.072 -2.414 -1.076 + 6024TIP3 H124381 2.055 -2.318 -1.091 + 6024TIP3 H224382 2.000 -2.454 -1.129 + 6025TIP3 OH224383 2.197 -1.963 -0.699 + 6025TIP3 H124384 2.163 -1.979 -0.609 + 6025TIP3 H224385 2.114 -1.976 -0.749 + 6026TIP3 OH224386 2.451 -2.052 -0.812 + 6026TIP3 H124387 2.363 -2.044 -0.771 + 6026TIP3 H224388 2.496 -2.115 -0.751 + 6027TIP3 OH224389 2.644 -2.204 -0.635 + 6027TIP3 H124390 2.621 -2.298 -0.621 + 6027TIP3 H224391 2.618 -2.162 -0.550 + 6028TIP3 OH224392 1.590 -2.040 -0.672 + 6028TIP3 H124393 1.610 -2.099 -0.746 + 6028TIP3 H224394 1.604 -2.099 -0.595 + 6029TIP3 OH224395 2.054 -2.467 -0.795 + 6029TIP3 H124396 2.117 -2.541 -0.789 + 6029TIP3 H224397 2.053 -2.450 -0.891 + 6030TIP3 OH224398 2.151 -2.280 -0.609 + 6030TIP3 H124399 2.115 -2.336 -0.680 + 6030TIP3 H224400 2.084 -2.210 -0.600 + 6031TIP3 OH224401 2.056 -0.574 -2.263 + 6031TIP3 H124402 2.151 -0.559 -2.245 + 6031TIP3 H224403 2.046 -0.527 -2.346 + 6032TIP3 OH224404 1.447 -1.134 -2.308 + 6032TIP3 H124405 1.542 -1.114 -2.290 + 6032TIP3 H224406 1.454 -1.212 -2.366 + 6033TIP3 OH224407 1.400 -0.802 -1.659 + 6033TIP3 H124408 1.357 -0.883 -1.627 + 6033TIP3 H224409 1.407 -0.755 -1.574 + 6034TIP3 OH224410 3.145 -0.669 -1.345 + 6034TIP3 H124411 3.139 -0.693 -1.251 + 6034TIP3 H224412 3.240 -0.665 -1.359 + 6035TIP3 OH224413 3.111 -0.759 -1.055 + 6035TIP3 H124414 3.053 -0.829 -1.089 + 6035TIP3 H224415 3.166 -0.807 -0.992 + 6036TIP3 OH224416 2.941 -1.187 -0.586 + 6036TIP3 H124417 2.850 -1.191 -0.555 + 6036TIP3 H224418 2.971 -1.099 -0.559 + 6037TIP3 OH224419 3.075 -1.308 -2.046 + 6037TIP3 H124420 3.165 -1.278 -2.025 + 6037TIP3 H224421 3.060 -1.370 -1.972 + 6038TIP3 OH224422 3.117 -1.516 -1.850 + 6038TIP3 H124423 3.049 -1.568 -1.803 + 6038TIP3 H224424 3.184 -1.500 -1.780 + 6039TIP3 OH224425 3.147 -1.568 -2.190 + 6039TIP3 H124426 3.091 -1.538 -2.263 + 6039TIP3 H224427 3.131 -1.500 -2.123 + 6040TIP3 OH224428 2.964 -1.810 -2.366 + 6040TIP3 H124429 2.998 -1.750 -2.434 + 6040TIP3 H224430 2.947 -1.892 -2.415 + 6041TIP3 OH224431 2.908 -1.701 -1.766 + 6041TIP3 H124432 2.901 -1.797 -1.776 + 6041TIP3 H224433 2.872 -1.688 -1.676 + 6042TIP3 OH224434 1.384 -1.510 -1.388 + 6042TIP3 H124435 1.418 -1.476 -1.472 + 6042TIP3 H224436 1.464 -1.507 -1.332 + 6043TIP3 OH224437 2.977 -1.502 -0.849 + 6043TIP3 H124438 3.048 -1.567 -0.836 + 6043TIP3 H224439 3.026 -1.422 -0.872 + 6044TIP3 OH224440 3.129 -1.697 -0.730 + 6044TIP3 H124441 3.047 -1.747 -0.751 + 6044TIP3 H224442 3.195 -1.769 -0.733 + 6045TIP3 OH224443 2.919 -2.095 -2.456 + 6045TIP3 H124444 2.975 -2.126 -2.382 + 6045TIP3 H224445 2.832 -2.131 -2.435 + 6046TIP3 OH224446 2.895 -1.951 -1.949 + 6046TIP3 H124447 2.920 -2.046 -1.939 + 6046TIP3 H224448 2.978 -1.915 -1.984 + 6047TIP3 OH224449 2.921 -1.887 -1.404 + 6047TIP3 H124450 3.018 -1.880 -1.403 + 6047TIP3 H224451 2.903 -1.888 -1.308 + 6048TIP3 OH224452 2.938 -1.818 -1.121 + 6048TIP3 H124453 2.852 -1.782 -1.095 + 6048TIP3 H224454 2.988 -1.738 -1.143 + 6049TIP3 OH224455 3.197 -2.402 -0.590 + 6049TIP3 H124456 3.233 -2.473 -0.648 + 6049TIP3 H224457 3.195 -2.327 -0.652 + 6050TIP3 OH224458 2.946 -2.231 -1.949 + 6050TIP3 H124459 2.959 -2.262 -1.857 + 6050TIP3 H224460 2.865 -2.279 -1.974 + 6051TIP3 OH224461 1.461 -2.107 -1.473 + 6051TIP3 H124462 1.504 -2.193 -1.463 + 6051TIP3 H224463 1.530 -2.047 -1.439 + 6052TIP3 OH224464 1.315 -1.825 -1.354 + 6052TIP3 H124465 1.372 -1.834 -1.431 + 6052TIP3 H224466 1.343 -1.737 -1.322 + 6053TIP3 OH224467 3.129 -2.200 -0.768 + 6053TIP3 H124468 3.041 -2.159 -0.765 + 6053TIP3 H224469 3.119 -2.255 -0.848 + 6054TIP3 OH224470 3.140 -2.172 -2.292 + 6054TIP3 H124471 3.172 -2.260 -2.320 + 6054TIP3 H224472 3.223 -2.128 -2.266 + 6055TIP3 OH224473 1.367 -2.211 -1.965 + 6055TIP3 H124474 1.272 -2.203 -1.985 + 6055TIP3 H224475 1.408 -2.149 -2.029 + 6056TIP3 OH224476 2.828 -0.668 -1.757 + 6056TIP3 H124477 2.877 -0.708 -1.831 + 6056TIP3 H224478 2.898 -0.650 -1.694 + 6057TIP3 OH224479 1.369 -2.326 -1.153 + 6057TIP3 H124480 1.305 -2.345 -1.083 + 6057TIP3 H224481 1.317 -2.268 -1.212 + 6058TIP3 OH224482 3.005 -2.376 -0.966 + 6058TIP3 H124483 2.933 -2.354 -1.028 + 6058TIP3 H224484 3.033 -2.464 -0.999 + 6059TIP3 OH224485 1.850 -0.692 -1.225 + 6059TIP3 H124486 1.829 -0.667 -1.136 + 6059TIP3 H224487 1.886 -0.611 -1.265 + 6060TIP3 OH224488 2.298 -0.635 -1.255 + 6060TIP3 H124489 2.281 -0.572 -1.326 + 6060TIP3 H224490 2.310 -0.576 -1.177 + 6061TIP3 OH224491 2.546 -0.766 -1.186 + 6061TIP3 H124492 2.456 -0.733 -1.202 + 6061TIP3 H224493 2.588 -0.684 -1.154 + 6062TIP3 OH224494 2.823 -0.595 -1.151 + 6062TIP3 H124495 2.788 -0.511 -1.182 + 6062TIP3 H224496 2.826 -0.647 -1.234 + 6063TIP3 OH224497 1.552 -0.769 -1.362 + 6063TIP3 H124498 1.572 -0.794 -1.271 + 6063TIP3 H224499 1.634 -0.794 -1.409 + 6064TIP3 OH224500 1.755 -0.857 -1.546 + 6064TIP3 H124501 1.743 -0.950 -1.520 + 6064TIP3 H224502 1.844 -0.837 -1.510 + 6065TIP3 OH224503 2.026 -0.815 -1.454 + 6065TIP3 H124504 2.050 -0.907 -1.474 + 6065TIP3 H224505 2.031 -0.817 -1.356 + 6066TIP3 OH224506 2.358 -2.226 -1.526 + 6066TIP3 H124507 2.290 -2.294 -1.510 + 6066TIP3 H224508 2.422 -2.273 -1.582 + 6067TIP3 OH224509 2.827 -2.385 -1.465 + 6067TIP3 H124510 2.915 -2.411 -1.497 + 6067TIP3 H224511 2.771 -2.394 -1.543 + 6068TIP3 OH224512 3.056 -2.314 -1.700 + 6068TIP3 H124513 3.134 -2.359 -1.735 + 6068TIP3 H224514 3.090 -2.226 -1.675 + 6069TIP3 OH224515 1.595 -2.356 -1.768 + 6069TIP3 H124516 1.509 -2.370 -1.812 + 6069TIP3 H224517 1.638 -2.442 -1.782 + 6070TIP3 OH224518 1.474 -2.405 -2.184 + 6070TIP3 H124519 1.528 -2.339 -2.232 + 6070TIP3 H224520 1.436 -2.352 -2.112 + 6071TIP3 OH224521 2.042 -2.375 -1.780 + 6071TIP3 H124522 2.132 -2.341 -1.794 + 6071TIP3 H224523 2.039 -2.381 -1.684 + 6072TIP3 OH224524 2.590 -2.366 -1.651 + 6072TIP3 H124525 2.627 -2.390 -1.737 + 6072TIP3 H224526 2.561 -2.453 -1.617 + 6073TIP3 OH224527 2.713 -2.370 -2.044 + 6073TIP3 H124528 2.632 -2.316 -2.050 + 6073TIP3 H224529 2.676 -2.458 -2.025 + 6074TIP3 OH224530 1.492 -0.805 -2.084 + 6074TIP3 H124531 1.414 -0.815 -2.139 + 6074TIP3 H224532 1.489 -0.711 -2.064 + 6075TIP3 OH224533 1.649 -2.228 -2.335 + 6075TIP3 H124534 1.711 -2.277 -2.391 + 6075TIP3 H224535 1.710 -2.190 -2.269 + 6076TIP3 OH224536 2.159 -2.207 -2.075 + 6076TIP3 H124537 2.193 -2.263 -2.004 + 6076TIP3 H224538 2.175 -2.119 -2.037 + 6077TIP3 OH224539 2.367 -0.627 -2.254 + 6077TIP3 H124540 2.464 -0.629 -2.258 + 6077TIP3 H224541 2.344 -0.693 -2.320 + 6078TIP3 OH224542 3.016 -0.726 -1.995 + 6078TIP3 H124543 2.987 -0.808 -2.039 + 6078TIP3 H224544 3.006 -0.661 -2.067 + 6079TIP3 OH224545 1.573 -2.331 -0.820 + 6079TIP3 H124546 1.539 -2.413 -0.780 + 6079TIP3 H224547 1.665 -2.332 -0.786 + 6080TIP3 OH224548 1.815 -2.394 -0.642 + 6080TIP3 H124549 1.897 -2.429 -0.682 + 6080TIP3 H224550 1.780 -2.473 -0.600 + 6081TIP3 OH224551 1.638 -0.714 -2.382 + 6081TIP3 H124552 1.616 -0.694 -2.290 + 6081TIP3 H224553 1.715 -0.772 -2.371 + 6082TIP3 OH224554 2.625 -2.484 -0.625 + 6082TIP3 H124555 2.630 -2.523 -0.535 + 6082TIP3 H224556 2.719 -2.485 -0.651 + 6083TIP3 OH224557 2.954 -0.849 -0.749 + 6083TIP3 H124558 2.884 -0.865 -0.816 + 6083TIP3 H224559 2.940 -0.753 -0.737 + 6084TIP3 OH224560 4.216 -1.576 -1.427 + 6084TIP3 H124561 4.293 -1.542 -1.377 + 6084TIP3 H224562 4.247 -1.571 -1.518 + 6085TIP3 OH224563 3.513 -1.578 -1.271 + 6085TIP3 H124564 3.509 -1.651 -1.208 + 6085TIP3 H224565 3.583 -1.523 -1.233 + 6086TIP3 OH224566 3.587 -1.115 -1.413 + 6086TIP3 H124567 3.559 -1.204 -1.441 + 6086TIP3 H224568 3.681 -1.131 -1.398 + 6087TIP3 OH224569 3.283 -1.774 -1.885 + 6087TIP3 H124570 3.243 -1.687 -1.865 + 6087TIP3 H224571 3.205 -1.824 -1.913 + 6088TIP3 OH224572 3.358 -1.529 -1.696 + 6088TIP3 H124573 3.372 -1.606 -1.637 + 6088TIP3 H224574 3.445 -1.519 -1.736 + 6089TIP3 OH224575 4.120 -1.287 -1.365 + 6089TIP3 H124576 4.145 -1.358 -1.426 + 6089TIP3 H224577 4.205 -1.263 -1.326 + 6090TIP3 OH224578 3.747 -2.051 -1.619 + 6090TIP3 H124579 3.758 -1.964 -1.664 + 6090TIP3 H224580 3.708 -2.103 -1.692 + 6091TIP3 OH224581 3.413 -1.779 -1.569 + 6091TIP3 H124582 3.473 -1.827 -1.510 + 6091TIP3 H224583 3.423 -1.829 -1.652 + 6092TIP3 OH224584 3.952 -1.643 -1.621 + 6092TIP3 H124585 4.026 -1.695 -1.585 + 6092TIP3 H224586 3.901 -1.712 -1.667 + 6093TIP3 OH224587 3.626 -2.171 -1.203 + 6093TIP3 H124588 3.585 -2.122 -1.276 + 6093TIP3 H224589 3.558 -2.162 -1.133 + 6094TIP3 OH224590 3.917 -1.390 -1.187 + 6094TIP3 H124591 3.843 -1.330 -1.163 + 6094TIP3 H224592 3.980 -1.330 -1.229 + 6095TIP3 OH224593 3.585 -1.969 -1.409 + 6095TIP3 H124594 3.648 -1.910 -1.364 + 6095TIP3 H224595 3.642 -2.006 -1.479 + 6096TIP3 OH224596 3.716 -1.197 -1.114 + 6096TIP3 H124597 3.712 -1.107 -1.151 + 6096TIP3 H224598 3.627 -1.202 -1.074 + 6097TIP3 OH224599 3.348 -1.227 -2.029 + 6097TIP3 H124600 3.328 -1.175 -2.108 + 6097TIP3 H224601 3.366 -1.158 -1.961 + 6098TIP3 OH224602 4.043 -2.426 -1.487 + 6098TIP3 H124603 4.014 -2.519 -1.490 + 6098TIP3 H224604 3.963 -2.382 -1.453 + 6099TIP3 OH224605 4.266 -1.548 -2.029 + 6099TIP3 H124606 4.200 -1.477 -2.037 + 6099TIP3 H224607 4.336 -1.513 -2.084 + 6100TIP3 OH224608 4.287 -1.700 -2.304 + 6100TIP3 H124609 4.372 -1.692 -2.257 + 6100TIP3 H224610 4.302 -1.772 -2.366 + 6101TIP3 OH224611 3.759 -1.454 -1.730 + 6101TIP3 H124612 3.729 -1.498 -1.812 + 6101TIP3 H224613 3.824 -1.518 -1.696 + 6102TIP3 OH224614 3.897 -1.115 -1.454 + 6102TIP3 H124615 3.888 -1.153 -1.542 + 6102TIP3 H224616 3.977 -1.160 -1.421 + 6103TIP3 OH224617 3.816 -1.574 -1.380 + 6103TIP3 H124618 3.875 -1.572 -1.459 + 6103TIP3 H224619 3.855 -1.505 -1.323 + 6104TIP3 OH224620 3.902 -1.137 -0.897 + 6104TIP3 H124621 3.849 -1.068 -0.854 + 6104TIP3 H224622 3.841 -1.165 -0.968 + 6105TIP3 OH224623 3.596 -1.504 -0.984 + 6105TIP3 H124624 3.599 -1.444 -0.908 + 6105TIP3 H224625 3.499 -1.512 -0.997 + 6106TIP3 OH224626 4.243 -0.928 -1.808 + 6106TIP3 H124627 4.299 -0.881 -1.745 + 6106TIP3 H224628 4.195 -0.857 -1.851 + 6107TIP3 OH224629 3.713 -0.923 -0.816 + 6107TIP3 H124630 3.702 -0.915 -0.912 + 6107TIP3 H224631 3.623 -0.946 -0.786 + 6108TIP3 OH224632 3.652 -1.579 -1.977 + 6108TIP3 H124633 3.630 -1.502 -2.033 + 6108TIP3 H224634 3.582 -1.641 -2.000 + 6109TIP3 OH224635 3.259 -1.307 -1.109 + 6109TIP3 H124636 3.210 -1.296 -1.193 + 6109TIP3 H224637 3.261 -1.403 -1.100 + 6110TIP3 OH224638 3.300 -0.999 -1.437 + 6110TIP3 H124639 3.373 -1.053 -1.402 + 6110TIP3 H224640 3.232 -1.009 -1.368 + 6111TIP3 OH224641 4.175 -1.039 -0.941 + 6111TIP3 H124642 4.179 -0.946 -0.913 + 6111TIP3 H224643 4.081 -1.062 -0.928 + 6112TIP3 OH224644 4.169 -0.641 -1.967 + 6112TIP3 H124645 4.223 -0.654 -2.045 + 6112TIP3 H224646 4.216 -0.570 -1.921 + 6113TIP3 OH224647 3.572 -0.738 -1.793 + 6113TIP3 H124648 3.590 -0.783 -1.708 + 6113TIP3 H224649 3.488 -0.779 -1.819 + 6114TIP3 OH224650 3.472 -1.156 -0.979 + 6114TIP3 H124651 3.500 -1.207 -0.901 + 6114TIP3 H224652 3.398 -1.208 -1.015 + 6115TIP3 OH224653 3.798 -2.308 -1.407 + 6115TIP3 H124654 3.714 -2.318 -1.455 + 6115TIP3 H224655 3.773 -2.237 -1.346 + 6116TIP3 OH224656 4.233 -2.373 -0.977 + 6116TIP3 H124657 4.244 -2.446 -0.914 + 6116TIP3 H224658 4.141 -2.389 -1.008 + 6117TIP3 OH224659 4.235 -2.095 -2.300 + 6117TIP3 H124660 4.167 -2.110 -2.233 + 6117TIP3 H224661 4.205 -2.156 -2.369 + 6118TIP3 OH224662 3.782 -1.828 -1.260 + 6118TIP3 H124663 3.715 -1.819 -1.190 + 6118TIP3 H224664 3.786 -1.737 -1.298 + 6119TIP3 OH224665 3.775 -1.822 -1.774 + 6119TIP3 H124666 3.678 -1.830 -1.788 + 6119TIP3 H224667 3.807 -1.840 -1.865 + 6120TIP3 OH224668 4.298 -1.804 -1.894 + 6120TIP3 H124669 4.268 -1.711 -1.895 + 6120TIP3 H224670 4.314 -1.819 -1.987 + 6121TIP3 OH224671 4.254 -1.738 -0.739 + 6121TIP3 H124672 4.194 -1.816 -0.729 + 6121TIP3 H224673 4.339 -1.787 -0.742 + 6122TIP3 OH224674 3.523 -1.814 -1.081 + 6122TIP3 H124675 3.537 -1.781 -0.991 + 6122TIP3 H224676 3.480 -1.900 -1.063 + 6123TIP3 OH224677 3.864 -2.051 -2.422 + 6123TIP3 H124678 3.824 -2.085 -2.340 + 6123TIP3 H224679 3.787 -2.037 -2.478 + 6124TIP3 OH224680 3.203 -2.062 -1.719 + 6124TIP3 H124681 3.258 -2.068 -1.638 + 6124TIP3 H224682 3.254 -2.112 -1.784 + 6125TIP3 OH224683 3.355 -2.026 -2.148 + 6125TIP3 H124684 3.414 -1.975 -2.208 + 6125TIP3 H224685 3.290 -1.957 -2.123 + 6126TIP3 OH224686 4.353 -1.689 -1.134 + 6126TIP3 H124687 4.379 -1.753 -1.204 + 6126TIP3 H224688 4.271 -1.729 -1.104 + 6127TIP3 OH224689 4.045 -2.088 -1.668 + 6127TIP3 H124690 3.952 -2.075 -1.645 + 6127TIP3 H224691 4.087 -2.059 -1.585 + 6128TIP3 OH224692 3.510 -1.939 -1.805 + 6128TIP3 H124693 3.427 -1.913 -1.848 + 6128TIP3 H224694 3.536 -2.020 -1.853 + 6129TIP3 OH224695 3.866 -1.910 -2.041 + 6129TIP3 H124696 3.962 -1.901 -2.030 + 6129TIP3 H224697 3.843 -1.844 -2.108 + 6130TIP3 OH224698 3.719 -1.782 -2.261 + 6130TIP3 H124699 3.661 -1.810 -2.333 + 6130TIP3 H224700 3.802 -1.765 -2.309 + 6131TIP3 OH224701 3.586 -1.310 -0.758 + 6131TIP3 H124702 3.648 -1.294 -0.685 + 6131TIP3 H224703 3.502 -1.312 -0.708 + 6132TIP3 OH224704 4.141 -1.852 -1.533 + 6132TIP3 H124705 4.223 -1.885 -1.572 + 6132TIP3 H224706 4.161 -1.857 -1.438 + 6133TIP3 OH224707 3.682 -2.168 -1.876 + 6133TIP3 H124708 3.625 -2.244 -1.856 + 6133TIP3 H224709 3.764 -2.210 -1.906 + 6134TIP3 OH224710 4.050 -1.973 -1.261 + 6134TIP3 H124711 3.978 -1.909 -1.275 + 6134TIP3 H224712 4.099 -1.933 -1.187 + 6135TIP3 OH224713 4.072 -1.342 -2.069 + 6135TIP3 H124714 3.993 -1.385 -2.106 + 6135TIP3 H224715 4.048 -1.329 -1.974 + 6136TIP3 OH224716 4.213 -1.337 -0.944 + 6136TIP3 H124717 4.180 -1.347 -0.854 + 6136TIP3 H224718 4.214 -1.241 -0.958 + 6137TIP3 OH224719 3.581 -1.384 -1.492 + 6137TIP3 H124720 3.636 -1.397 -1.571 + 6137TIP3 H224721 3.583 -1.471 -1.451 + 6138TIP3 OH224722 4.286 -1.201 -2.170 + 6138TIP3 H124723 4.261 -1.109 -2.146 + 6138TIP3 H224724 4.208 -1.250 -2.138 + 6139TIP3 OH224725 3.307 -1.558 -0.966 + 6139TIP3 H124726 3.316 -1.604 -0.880 + 6139TIP3 H224727 3.244 -1.613 -1.015 + 6140TIP3 OH224728 4.002 -1.606 -0.761 + 6140TIP3 H124729 3.961 -1.639 -0.843 + 6140TIP3 H224730 4.095 -1.633 -0.774 + 6141TIP3 OH224731 3.815 -1.057 -1.768 + 6141TIP3 H124732 3.858 -0.971 -1.780 + 6141TIP3 H224733 3.723 -1.036 -1.788 + 6142TIP3 OH224734 3.410 -1.564 -2.316 + 6142TIP3 H124735 3.470 -1.503 -2.270 + 6142TIP3 H224736 3.326 -1.547 -2.269 + 6143TIP3 OH224737 3.995 -1.289 -1.806 + 6143TIP3 H124738 3.971 -1.197 -1.791 + 6143TIP3 H224739 3.921 -1.336 -1.763 + 6144TIP3 OH224740 4.020 -0.857 -1.165 + 6144TIP3 H124741 4.076 -0.786 -1.201 + 6144TIP3 H224742 4.086 -0.910 -1.118 + 6145TIP3 OH224743 3.859 -0.767 -1.845 + 6145TIP3 H124744 3.764 -0.750 -1.836 + 6145TIP3 H224745 3.897 -0.680 -1.823 + 6146TIP3 OH224746 3.435 -2.091 -1.001 + 6146TIP3 H124747 3.345 -2.066 -1.031 + 6146TIP3 H224748 3.418 -2.181 -0.968 + 6147TIP3 OH224749 3.417 -0.913 -1.162 + 6147TIP3 H124750 3.436 -1.007 -1.149 + 6147TIP3 H224751 3.438 -0.877 -1.075 + 6148TIP3 OH224752 3.987 -1.047 -2.465 + 6148TIP3 H124753 4.033 -1.120 -2.511 + 6148TIP3 H224754 3.959 -1.092 -2.384 + 6149TIP3 OH224755 3.880 -1.106 -2.183 + 6149TIP3 H124756 3.936 -1.155 -2.121 + 6149TIP3 H224757 3.898 -1.013 -2.158 + 6150TIP3 OH224758 3.562 -1.357 -2.155 + 6150TIP3 H124759 3.493 -1.316 -2.099 + 6150TIP3 H224760 3.616 -1.279 -2.179 + 6151TIP3 OH224761 4.339 -2.064 -1.095 + 6151TIP3 H124762 4.380 -2.145 -1.063 + 6151TIP3 H224763 4.276 -2.098 -1.161 + 6152TIP3 OH224764 4.163 -0.942 -2.137 + 6152TIP3 H124765 4.090 -0.882 -2.116 + 6152TIP3 H224766 4.224 -0.885 -2.185 + 6153TIP3 OH224767 4.115 -1.995 -1.928 + 6153TIP3 H124768 4.188 -1.932 -1.905 + 6153TIP3 H224769 4.081 -2.012 -1.838 + 6154TIP3 OH224770 4.160 -1.883 -1.008 + 6154TIP3 H124771 4.185 -1.824 -0.936 + 6154TIP3 H224772 4.236 -1.944 -1.014 + 6155TIP3 OH224773 4.195 -2.271 -1.810 + 6155TIP3 H124774 4.165 -2.192 -1.759 + 6155TIP3 H224775 4.272 -2.234 -1.857 + 6156TIP3 OH224776 3.889 -0.830 -2.130 + 6156TIP3 H124777 3.891 -0.747 -2.182 + 6156TIP3 H224778 3.882 -0.797 -2.039 + 6157TIP3 OH224779 3.769 -2.161 -2.187 + 6157TIP3 H124780 3.768 -2.087 -2.123 + 6157TIP3 H224781 3.849 -2.210 -2.159 + 6158TIP3 OH224782 3.609 -1.073 -2.280 + 6158TIP3 H124783 3.680 -1.024 -2.236 + 6158TIP3 H224784 3.662 -1.126 -2.341 + 6159TIP3 OH224785 3.424 -1.855 -2.364 + 6159TIP3 H124786 3.440 -1.761 -2.345 + 6159TIP3 H224787 3.335 -1.854 -2.398 + 6160TIP3 OH224788 3.521 -2.356 -1.484 + 6160TIP3 H124789 3.493 -2.359 -1.577 + 6160TIP3 H224790 3.481 -2.439 -1.447 + 6161TIP3 OH224791 3.402 -1.009 -1.863 + 6161TIP3 H124792 3.332 -0.956 -1.824 + 6161TIP3 H224793 3.441 -0.948 -1.928 + 6162TIP3 OH224794 3.342 -0.707 -0.737 + 6162TIP3 H124795 3.389 -0.736 -0.657 + 6162TIP3 H224796 3.293 -0.786 -0.764 + 6163TIP3 OH224797 3.811 -0.813 -0.560 + 6163TIP3 H124798 3.885 -0.874 -0.548 + 6163TIP3 H224799 3.787 -0.830 -0.653 + 6164TIP3 OH224800 4.231 -0.881 -2.443 + 6164TIP3 H124801 4.153 -0.938 -2.432 + 6164TIP3 H224802 4.300 -0.950 -2.443 + 6165TIP3 OH224803 3.342 -1.349 -0.630 + 6165TIP3 H124804 3.350 -1.439 -0.667 + 6165TIP3 H224805 3.265 -1.317 -0.681 + 6166TIP3 OH224806 3.760 -1.308 -2.430 + 6166TIP3 H124807 3.782 -1.366 -2.355 + 6166TIP3 H224808 3.847 -1.307 -2.476 + 6167TIP3 OH224809 4.007 -1.330 -0.698 + 6167TIP3 H124810 3.978 -1.296 -0.785 + 6167TIP3 H224811 4.015 -1.426 -0.715 + 6168TIP3 OH224812 4.248 -1.170 -2.469 + 6168TIP3 H124813 4.288 -1.158 -2.381 + 6168TIP3 H224814 4.253 -1.266 -2.478 + 6169TIP3 OH224815 3.428 -1.632 -0.712 + 6169TIP3 H124816 3.496 -1.701 -0.711 + 6169TIP3 H224817 3.415 -1.617 -0.617 + 6170TIP3 OH224818 3.868 -1.500 -2.198 + 6170TIP3 H124819 3.809 -1.552 -2.142 + 6170TIP3 H224820 3.902 -1.568 -2.259 + 6171TIP3 OH224821 3.800 -1.714 -0.961 + 6171TIP3 H124822 3.736 -1.640 -0.954 + 6171TIP3 H224823 3.849 -1.690 -1.041 + 6172TIP3 OH224824 3.979 -1.702 -2.368 + 6172TIP3 H124825 3.971 -1.690 -2.464 + 6172TIP3 H224826 4.074 -1.686 -2.355 + 6173TIP3 OH224827 4.285 -1.469 -0.598 + 6173TIP3 H124828 4.352 -1.499 -0.660 + 6173TIP3 H224829 4.267 -1.553 -0.552 + 6174TIP3 OH224830 3.858 -1.991 -0.854 + 6174TIP3 H124831 3.861 -2.058 -0.924 + 6174TIP3 H224832 3.840 -1.910 -0.905 + 6175TIP3 OH224833 3.887 -2.148 -1.112 + 6175TIP3 H124834 3.935 -2.090 -1.175 + 6175TIP3 H224835 3.795 -2.145 -1.146 + 6176TIP3 OH224836 4.072 -1.607 -1.079 + 6176TIP3 H124837 4.135 -1.607 -1.152 + 6176TIP3 H224838 4.028 -1.522 -1.092 + 6177TIP3 OH224839 3.682 -1.813 -0.667 + 6177TIP3 H124840 3.622 -1.890 -0.676 + 6177TIP3 H224841 3.755 -1.839 -0.726 + 6178TIP3 OH224842 3.971 -2.410 -1.076 + 6178TIP3 H124843 3.947 -2.316 -1.093 + 6178TIP3 H224844 3.904 -2.456 -1.130 + 6179TIP3 OH224845 4.103 -1.963 -0.699 + 6179TIP3 H124846 4.061 -1.993 -0.617 + 6179TIP3 H224847 4.032 -1.984 -0.763 + 6180TIP3 OH224848 3.543 -2.063 -0.694 + 6180TIP3 H124849 3.530 -2.133 -0.761 + 6180TIP3 H224850 3.516 -2.111 -0.613 + 6181TIP3 OH224851 3.946 -2.463 -0.793 + 6181TIP3 H124852 4.005 -2.539 -0.791 + 6181TIP3 H224853 3.939 -2.447 -0.889 + 6182TIP3 OH224854 4.036 -2.282 -0.600 + 6182TIP3 H124855 4.009 -2.338 -0.675 + 6182TIP3 H224856 3.969 -2.211 -0.604 + 6183TIP3 OH224857 3.955 -0.576 -2.258 + 6183TIP3 H124858 4.052 -0.570 -2.249 + 6183TIP3 H224859 3.941 -0.534 -2.343 + 6184TIP3 OH224860 3.329 -1.137 -2.311 + 6184TIP3 H124861 3.425 -1.120 -2.295 + 6184TIP3 H224862 3.333 -1.213 -2.373 + 6185TIP3 OH224863 3.234 -0.615 -1.833 + 6185TIP3 H124864 3.161 -0.653 -1.885 + 6185TIP3 H224865 3.244 -0.683 -1.763 + 6186TIP3 OH224866 3.273 -0.812 -1.640 + 6186TIP3 H124867 3.251 -0.901 -1.605 + 6186TIP3 H224868 3.302 -0.775 -1.555 + 6187TIP3 OH224869 3.268 -1.478 -1.390 + 6187TIP3 H124870 3.282 -1.450 -1.481 + 6187TIP3 H224871 3.360 -1.482 -1.356 + 6188TIP3 OH224872 3.275 -1.942 -0.746 + 6188TIP3 H124873 3.366 -1.974 -0.755 + 6188TIP3 H224874 3.225 -2.026 -0.749 + 6189TIP3 OH224875 3.349 -2.111 -1.479 + 6189TIP3 H124876 3.391 -2.197 -1.463 + 6189TIP3 H224877 3.414 -2.051 -1.439 + 6190TIP3 OH224878 3.208 -1.846 -1.368 + 6190TIP3 H124879 3.262 -1.841 -1.449 + 6190TIP3 H224880 3.235 -1.766 -1.322 + 6191TIP3 OH224881 3.254 -2.217 -1.972 + 6191TIP3 H124882 3.158 -2.204 -1.980 + 6191TIP3 H224883 3.291 -2.147 -2.030 + 6192TIP3 OH224884 3.257 -2.307 -1.140 + 6192TIP3 H124885 3.191 -2.363 -1.098 + 6192TIP3 H224886 3.206 -2.273 -1.216 + 6193TIP3 OH224887 3.455 -1.013 -0.677 + 6193TIP3 H124888 3.386 -1.010 -0.746 + 6193TIP3 H224889 3.403 -1.011 -0.596 + 6194TIP3 OH224890 3.742 -0.911 -1.110 + 6194TIP3 H124891 3.707 -0.828 -1.149 + 6194TIP3 H224892 3.837 -0.900 -1.131 + 6195TIP3 OH224893 4.219 -0.749 -0.825 + 6195TIP3 H124894 4.205 -0.785 -0.736 + 6195TIP3 H224895 4.314 -0.726 -0.819 + 6196TIP3 OH224896 3.480 -0.614 -1.079 + 6196TIP3 H124897 3.417 -0.559 -1.128 + 6196TIP3 H224898 3.444 -0.606 -0.990 + 6197TIP3 OH224899 3.731 -0.637 -1.221 + 6197TIP3 H124900 3.643 -0.623 -1.180 + 6197TIP3 H224901 3.731 -0.571 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6206TIP3 H124927 3.315 -0.820 -2.136 + 6206TIP3 H224928 3.379 -0.715 -2.051 + 6207TIP3 OH224929 3.533 -2.225 -2.339 + 6207TIP3 H124930 3.596 -2.281 -2.387 + 6207TIP3 H224931 3.592 -2.190 -2.268 + 6208TIP3 OH224932 4.063 -2.211 -2.082 + 6208TIP3 H124933 4.062 -2.272 -2.007 + 6208TIP3 H224934 4.061 -2.125 -2.035 + 6209TIP3 OH224935 4.271 -0.621 -2.279 + 6209TIP3 H124936 4.364 -0.621 -2.249 + 6209TIP3 H224937 4.264 -0.706 -2.325 + 6210TIP3 OH224938 3.459 -2.328 -0.806 + 6210TIP3 H124939 3.419 -2.414 -0.781 + 6210TIP3 H224940 3.553 -2.346 -0.792 + 6211TIP3 OH224941 3.704 -2.392 -0.635 + 6211TIP3 H124942 3.783 -2.430 -0.679 + 6211TIP3 H224943 3.661 -2.472 -0.601 + 6212TIP3 OH224944 3.522 -0.718 -2.386 + 6212TIP3 H124945 3.500 -0.691 -2.295 + 6212TIP3 H224946 3.600 -0.774 -2.372 + 6213TIP3 OH224947 -3.161 0.403 -1.739 + 6213TIP3 H124948 -3.158 0.499 -1.729 + 6213TIP3 H224949 -3.235 0.390 -1.799 + 6214TIP3 OH224950 -3.281 0.349 -1.433 + 6214TIP3 H124951 -3.278 0.291 -1.356 + 6214TIP3 H224952 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6240TIP3 OH225028 -3.295 0.359 -2.015 + 6240TIP3 H125029 -3.361 0.416 -2.059 + 6240TIP3 H225030 -3.223 0.358 -2.080 + 6241TIP3 OH225031 -3.260 0.173 -2.318 + 6241TIP3 H125032 -3.188 0.202 -2.260 + 6241TIP3 H225033 -3.217 0.105 -2.371 + 6242TIP3 OH225034 -2.592 0.287 -1.251 + 6242TIP3 H125035 -2.653 0.362 -1.237 + 6242TIP3 H225036 -2.514 0.332 -1.288 + 6243TIP3 OH225037 -2.947 0.356 -1.910 + 6243TIP3 H125038 -3.011 0.374 -1.838 + 6243TIP3 H225039 -2.878 0.305 -1.861 + 6244TIP3 OH225040 -2.954 0.204 -1.026 + 6244TIP3 H125041 -2.957 0.280 -0.966 + 6244TIP3 H225042 -3.014 0.236 -1.095 + 6245TIP3 OH225043 -3.781 0.435 -1.732 + 6245TIP3 H125044 -3.815 0.389 -1.812 + 6245TIP3 H225045 -3.719 0.370 -1.696 + 6246TIP3 OH225046 -3.645 0.776 -1.457 + 6246TIP3 H125047 -3.658 0.734 -1.543 + 6246TIP3 H225048 -3.567 0.728 -1.424 + 6247TIP3 OH225049 -3.729 0.319 -1.384 + 6247TIP3 H125050 -3.669 0.318 -1.461 + 6247TIP3 H225051 -3.686 0.382 -1.323 + 6248TIP3 OH225052 -3.138 0.871 -1.322 + 6248TIP3 H125053 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-2.342 + 6257TIP3 OH225079 -4.272 0.591 -1.125 + 6257TIP3 H125080 -4.287 0.555 -1.214 + 6257TIP3 H225081 -4.303 0.517 -1.070 + 6258TIP3 OH225082 -4.280 0.874 -1.429 + 6258TIP3 H125083 -4.199 0.826 -1.410 + 6258TIP3 H225084 -4.299 0.917 -1.345 + 6259TIP3 OH225085 -3.378 0.852 -0.956 + 6259TIP3 H125086 -3.371 0.933 -0.902 + 6259TIP3 H225087 -3.468 0.821 -0.931 + 6260TIP3 OH225088 -3.353 1.235 -1.956 + 6260TIP3 H125089 -3.349 1.242 -2.053 + 6260TIP3 H225090 -3.342 1.327 -1.927 + 6261TIP3 OH225091 -3.978 1.147 -1.792 + 6261TIP3 H125092 -3.953 1.105 -1.707 + 6261TIP3 H225093 -4.056 1.092 -1.814 + 6262TIP3 OH225094 -3.020 1.175 -2.241 + 6262TIP3 H125095 -2.961 1.110 -2.284 + 6262TIP3 H225096 -3.025 1.139 -2.150 + 6263TIP3 OH225097 -3.080 1.119 -1.958 + 6263TIP3 H125098 -3.176 1.128 -1.943 + 6263TIP3 H225099 -3.061 1.046 -1.898 + 6264TIP3 OH225100 -2.765 0.071 -0.772 + 6264TIP3 H125101 -2.791 0.105 -0.858 + 6264TIP3 H225102 -2.723 -0.013 -0.797 + 6265TIP3 OH225103 -4.071 0.730 -0.977 + 6265TIP3 H125104 -4.042 0.674 -0.902 + 6265TIP3 H225105 -4.146 0.679 -1.015 + 6266TIP3 OH225106 -3.747 -0.423 -1.403 + 6266TIP3 H125107 -3.829 -0.432 -1.455 + 6266TIP3 H225108 -3.772 -0.350 -1.345 + 6267TIP3 OH225109 -3.311 -0.464 -1.040 + 6267TIP3 H125110 -3.259 -0.516 -0.975 + 6267TIP3 H225111 -3.401 -0.498 -1.027 + 6268TIP3 OH225112 -2.978 -0.091 -0.986 + 6268TIP3 H125113 -3.035 -0.109 -0.909 + 6268TIP3 H225114 -2.988 0.005 -0.999 + 6269TIP3 OH225115 -2.891 0.419 -2.355 + 6269TIP3 H125116 -2.914 0.395 -2.448 + 6269TIP3 H225117 -2.795 0.429 -2.364 + 6270TIP3 OH225118 -3.342 -0.208 -2.312 + 6270TIP3 H125119 -3.381 -0.234 -2.226 + 6270TIP3 H225120 -3.372 -0.282 -2.368 + 6271TIP3 OH225121 -3.761 0.056 -1.264 + 6271TIP3 H125122 -3.818 0.067 -1.186 + 6271TIP3 H225123 -3.756 0.148 -1.298 + 6272TIP3 OH225124 -3.770 0.063 -1.775 + 6272TIP3 H125125 -3.866 0.054 -1.793 + 6272TIP3 H225126 -3.734 0.044 -1.864 + 6273TIP3 OH225127 -3.208 0.120 -1.895 + 6273TIP3 H125128 -3.248 0.202 -1.931 + 6273TIP3 H225129 -3.136 0.105 -1.959 + 6274TIP3 OH225130 -3.287 0.140 -0.760 + 6274TIP3 H125131 -3.338 0.064 -0.726 + 6274TIP3 H225132 -3.199 0.124 -0.721 + 6275TIP3 OH225133 -3.119 0.060 -1.617 + 6275TIP3 H125134 -3.148 0.119 -1.690 + 6275TIP3 H225135 -3.099 -0.021 -1.670 + 6276TIP3 OH225136 -4.028 0.074 -1.078 + 6276TIP3 H125137 -3.995 0.108 -0.994 + 6276TIP3 H225138 -4.052 -0.016 -1.054 + 6277TIP3 OH225139 -3.692 -0.155 -2.415 + 6277TIP3 H125140 -3.724 -0.202 -2.335 + 6277TIP3 H225141 -3.766 -0.166 -2.476 + 6278TIP3 OH225142 -4.313 -0.163 -1.717 + 6278TIP3 H125143 -4.307 -0.200 -1.627 + 6278TIP3 H225144 -4.288 -0.237 -1.773 + 6279TIP3 OH225145 -4.205 -0.122 -2.132 + 6279TIP3 H125146 -4.146 -0.102 -2.206 + 6279TIP3 H225147 -4.290 -0.086 -2.158 + 6280TIP3 OH225148 -3.209 0.228 -1.171 + 6280TIP3 H125149 -3.165 0.155 -1.221 + 6280TIP3 H225150 -3.242 0.180 -1.094 + 6281TIP3 OH225151 -3.490 -0.177 -1.671 + 6281TIP3 H125152 -3.584 -0.184 -1.650 + 6281TIP3 H225153 -3.449 -0.197 -1.585 + 6282TIP3 OH225154 -4.038 -0.049 -1.813 + 6282TIP3 H125155 -4.120 -0.048 -1.864 + 6282TIP3 H225156 -4.001 -0.135 -1.841 + 6283TIP3 OH225157 -3.671 -0.018 -2.033 + 6283TIP3 H125158 -3.574 -0.017 -2.028 + 6283TIP3 H225159 -3.691 0.042 -2.107 + 6284TIP3 OH225160 -3.044 -0.269 -1.365 + 6284TIP3 H125161 -3.106 -0.265 -1.290 + 6284TIP3 H225162 -3.103 -0.302 -1.434 + 6285TIP3 OH225163 -3.829 0.112 -2.262 + 6285TIP3 H125164 -3.880 0.066 -2.331 + 6285TIP3 H225165 -3.743 0.124 -2.306 + 6286TIP3 OH225166 -2.738 1.308 -0.716 + 6286TIP3 H125167 -2.709 1.343 -0.802 + 6286TIP3 H225168 -2.674 1.346 -0.655 + 6287TIP3 OH225169 -3.956 0.578 -0.764 + 6287TIP3 H125170 -3.890 0.579 -0.691 + 6287TIP3 H225171 -4.037 0.589 -0.710 + 6288TIP3 OH225172 -3.389 0.076 -1.489 + 6288TIP3 H125173 -3.316 0.033 -1.536 + 6288TIP3 H225174 -3.405 0.015 -1.415 + 6289TIP3 OH225175 -3.873 -0.290 -1.862 + 6289TIP3 H125176 -3.924 -0.372 -1.870 + 6289TIP3 H225177 -3.793 -0.312 -1.912 + 6290TIP3 OH225178 -3.490 -0.078 -1.265 + 6290TIP3 H125179 -3.568 -0.020 -1.264 + 6290TIP3 H225180 -3.442 -0.052 -1.183 + 6291TIP3 OH225181 -3.482 0.566 -2.077 + 6291TIP3 H125182 -3.556 0.511 -2.110 + 6291TIP3 H225183 -3.497 0.567 -1.979 + 6292TIP3 OH225184 -2.780 0.497 -1.206 + 6292TIP3 H125185 -2.722 0.551 -1.263 + 6292TIP3 H225186 -2.856 0.480 -1.264 + 6293TIP3 OH225187 -3.072 -0.147 -2.293 + 6293TIP3 H125188 -3.169 -0.143 -2.302 + 6293TIP3 H225189 -3.049 -0.070 -2.238 + 6294TIP3 OH225190 -3.313 0.564 -0.944 + 6294TIP3 H125191 -3.344 0.530 -0.859 + 6294TIP3 H225192 -3.346 0.655 -0.942 + 6295TIP3 OH225193 -2.990 0.030 -2.084 + 6295TIP3 H125194 -2.900 0.011 -2.051 + 6295TIP3 H225195 -2.977 0.112 -2.133 + 6296TIP3 OH225196 -3.977 0.492 -1.505 + 6296TIP3 H125197 -3.908 0.484 -1.574 + 6296TIP3 H225198 -3.962 0.412 -1.452 + 6297TIP3 OH225199 -3.239 0.700 -2.186 + 6297TIP3 H125200 -3.263 0.783 -2.141 + 6297TIP3 H225201 -3.310 0.641 -2.156 + 6298TIP3 OH225202 -4.240 0.346 -0.939 + 6298TIP3 H125203 -4.231 0.282 -0.867 + 6298TIP3 H225204 -4.288 0.293 -1.007 + 6299TIP3 OH225205 -3.540 0.279 -0.768 + 6299TIP3 H125206 -3.575 0.253 -0.855 + 6299TIP3 H225207 -3.447 0.251 -0.776 + 6300TIP3 OH225208 -3.079 0.843 -0.999 + 6300TIP3 H125209 -3.175 0.836 -1.006 + 6300TIP3 H225210 -3.066 0.846 -0.903 + 6301TIP3 OH225211 -2.708 0.891 -2.103 + 6301TIP3 H125212 -2.747 0.814 -2.057 + 6301TIP3 H225213 -2.663 0.849 -2.178 + 6302TIP3 OH225214 -2.988 0.414 -1.385 + 6302TIP3 H125215 -3.082 0.396 -1.403 + 6302TIP3 H225216 -2.945 0.337 -1.426 + 6303TIP3 OH225217 -3.727 0.829 -1.768 + 6303TIP3 H125218 -3.685 0.916 -1.778 + 6303TIP3 H225219 -3.819 0.848 -1.789 + 6304TIP3 OH225220 -4.151 0.330 -2.302 + 6304TIP3 H125221 -4.079 0.382 -2.261 + 6304TIP3 H225222 -4.227 0.382 -2.275 + 6305TIP3 OH225223 -3.542 0.600 -1.805 + 6305TIP3 H125224 -3.576 0.690 -1.790 + 6305TIP3 H225225 -3.611 0.546 -1.763 + 6306TIP3 OH225226 -3.526 1.026 -1.169 + 6306TIP3 H125227 -3.468 1.098 -1.197 + 6306TIP3 H225228 -3.467 0.973 -1.114 + 6307TIP3 OH225229 -3.681 1.120 -1.848 + 6307TIP3 H125230 -3.777 1.132 -1.837 + 6307TIP3 H225231 -3.647 1.207 -1.822 + 6308TIP3 OH225232 -3.179 0.599 -1.211 + 6308TIP3 H125233 -3.213 0.568 -1.125 + 6308TIP3 H225234 -3.107 0.536 -1.228 + 6309TIP3 OH225235 -2.968 0.737 -2.316 + 6309TIP3 H125236 -2.924 0.682 -2.248 + 6309TIP3 H225237 -3.060 0.716 -2.293 + 6310TIP3 OH225238 -2.900 1.073 -0.931 + 6310TIP3 H125239 -2.956 1.010 -0.979 + 6310TIP3 H225240 -2.860 1.126 -1.001 + 6311TIP3 OH225241 -2.493 1.156 -2.267 + 6311TIP3 H125242 -2.425 1.222 -2.289 + 6311TIP3 H225243 -2.571 1.213 -2.266 + 6312TIP3 OH225244 -4.101 -0.198 -1.002 + 6312TIP3 H125245 -4.187 -0.161 -1.027 + 6312TIP3 H225246 -4.123 -0.284 -0.962 + 6313TIP3 OH225247 -2.852 0.596 -2.076 + 6313TIP3 H125248 -2.895 0.522 -2.032 + 6313TIP3 H225249 -2.758 0.577 -2.055 + 6314TIP3 OH225250 -4.128 0.972 -1.160 + 6314TIP3 H125251 -4.109 0.877 -1.150 + 6314TIP3 H225252 -4.096 1.004 -1.074 + 6315TIP3 OH225253 -3.546 0.834 -2.465 + 6315TIP3 H125254 -3.516 0.754 -2.512 + 6315TIP3 H225255 -3.588 0.794 -2.386 + 6316TIP3 OH225256 -3.664 0.786 -2.191 + 6316TIP3 H125257 -3.612 0.730 -2.131 + 6316TIP3 H225258 -3.647 0.876 -2.156 + 6317TIP3 OH225259 -3.988 0.528 -2.159 + 6317TIP3 H125260 -4.057 0.568 -2.102 + 6317TIP3 H225261 -3.934 0.606 -2.177 + 6318TIP3 OH225262 -3.203 -0.219 -1.146 + 6318TIP3 H125263 -3.142 -0.198 -1.073 + 6318TIP3 H225264 -3.257 -0.291 -1.108 + 6319TIP3 OH225265 -3.145 -0.275 -2.032 + 6319TIP3 H125266 -3.123 -0.223 -2.111 + 6319TIP3 H225267 -3.099 -0.226 -1.962 + 6320TIP3 OH225268 -3.364 0.953 -2.128 + 6320TIP3 H125269 -3.448 0.999 -2.112 + 6320TIP3 H225270 -3.331 0.996 -2.208 + 6321TIP3 OH225271 -3.407 -0.079 -1.929 + 6321TIP3 H125272 -3.330 -0.020 -1.916 + 6321TIP3 H225273 -3.434 -0.096 -1.837 + 6322TIP3 OH225274 -3.369 0.011 -1.014 + 6322TIP3 H125275 -3.363 0.062 -0.932 + 6322TIP3 H225276 -3.313 -0.066 -0.993 + 6323TIP3 OH225277 -3.342 -0.377 -1.834 + 6323TIP3 H125278 -3.365 -0.307 -1.770 + 6323TIP3 H225279 -3.272 -0.334 -1.887 + 6324TIP3 OH225280 -3.644 1.057 -2.129 + 6324TIP3 H125281 -3.652 1.140 -2.181 + 6324TIP3 H225282 -3.658 1.089 -2.038 + 6325TIP3 OH225283 -3.771 -0.275 -2.177 + 6325TIP3 H125284 -3.763 -0.198 -2.119 + 6325TIP3 H225285 -3.693 -0.327 -2.152 + 6326TIP3 OH225286 -2.705 -0.225 -0.917 + 6326TIP3 H125287 -2.799 -0.202 -0.925 + 6326TIP3 H225288 -2.676 -0.214 -1.008 + 6327TIP3 OH225289 -2.877 0.183 -1.519 + 6327TIP3 H125290 -2.957 0.140 -1.552 + 6327TIP3 H225291 -2.828 0.109 -1.479 + 6328TIP3 OH225292 -3.929 0.821 -2.281 + 6328TIP3 H125293 -3.851 0.856 -2.234 + 6328TIP3 H225294 -3.886 0.757 -2.339 + 6329TIP3 OH225295 -4.110 0.038 -2.392 + 6329TIP3 H125296 -4.103 0.116 -2.336 + 6329TIP3 H225297 -4.200 0.006 -2.381 + 6330TIP3 OH225298 -2.782 1.085 -1.401 + 6330TIP3 H125299 -2.790 1.177 -1.434 + 6330TIP3 H225300 -2.701 1.087 -1.349 + 6331TIP3 OH225301 -4.026 -0.476 -1.484 + 6331TIP3 H125302 -4.056 -0.478 -1.576 + 6331TIP3 H225303 -4.069 -0.556 -1.447 + 6332TIP3 OH225304 -4.135 0.894 -1.858 + 6332TIP3 H125305 -4.227 0.923 -1.852 + 6332TIP3 H225306 -4.106 0.931 -1.942 + 6333TIP3 OH225307 -4.214 1.168 -0.739 + 6333TIP3 H125308 -4.152 1.169 -0.664 + 6333TIP3 H225309 -4.214 1.071 -0.753 + 6334TIP3 OH225310 -3.715 1.089 -0.568 + 6334TIP3 H125311 -3.661 1.014 -0.537 + 6334TIP3 H225312 -3.747 1.054 -0.653 + 6335TIP3 OH225313 -3.324 1.005 -2.414 + 6335TIP3 H125314 -3.399 0.942 -2.422 + 6335TIP3 H225315 -3.252 0.949 -2.447 + 6336TIP3 OH225316 -3.094 0.913 -0.700 + 6336TIP3 H125317 -3.123 0.826 -0.667 + 6336TIP3 H225318 -3.008 0.925 -0.656 + 6337TIP3 OH225319 -2.858 0.997 -2.402 + 6337TIP3 H125320 -2.851 0.913 -2.353 + 6337TIP3 H225321 -2.777 0.995 -2.457 + 6338TIP3 OH225322 -4.201 0.577 -0.674 + 6338TIP3 H125323 -4.185 0.484 -0.696 + 6338TIP3 H225324 -4.290 0.592 -0.708 + 6339TIP3 OH225325 -3.781 0.576 -2.430 + 6339TIP3 H125326 -3.764 0.517 -2.355 + 6339TIP3 H225327 -3.694 0.572 -2.476 + 6340TIP3 OH225328 -3.528 0.556 -0.700 + 6340TIP3 H125329 -3.570 0.587 -0.782 + 6340TIP3 H225330 -3.530 0.459 -0.711 + 6341TIP3 OH225331 -3.258 0.712 -2.468 + 6341TIP3 H125332 -3.260 0.706 -2.370 + 6341TIP3 H225333 -3.259 0.616 -2.490 + 6342TIP3 OH225334 -3.002 0.519 -0.953 + 6342TIP3 H125335 -2.928 0.578 -0.979 + 6342TIP3 H225336 -3.076 0.582 -0.953 + 6343TIP3 OH225337 -4.136 0.243 -0.695 + 6343TIP3 H125338 -4.056 0.189 -0.709 + 6343TIP3 H225339 -4.120 0.276 -0.605 + 6344TIP3 OH225340 -3.674 0.389 -2.197 + 6344TIP3 H125341 -3.733 0.336 -2.141 + 6344TIP3 H225342 -3.641 0.321 -2.259 + 6345TIP3 OH225343 -3.751 0.162 -0.972 + 6345TIP3 H125344 -3.803 0.242 -0.950 + 6345TIP3 H225345 -3.684 0.199 -1.033 + 6346TIP3 OH225346 -3.570 0.192 -2.367 + 6346TIP3 H125347 -3.575 0.191 -2.464 + 6346TIP3 H225348 -3.474 0.182 -2.353 + 6347TIP3 OH225349 -3.214 0.434 -0.615 + 6347TIP3 H125350 -3.125 0.415 -0.644 + 6347TIP3 H225351 -3.242 0.349 -0.579 + 6348TIP3 OH225352 -2.618 0.442 -2.438 + 6348TIP3 H125353 -2.636 0.385 -2.514 + 6348TIP3 H225354 -2.638 0.531 -2.472 + 6349TIP3 OH225355 -3.692 -0.109 -0.856 + 6349TIP3 H125356 -3.683 -0.174 -0.928 + 6349TIP3 H225357 -3.711 -0.027 -0.906 + 6350TIP3 OH225358 -3.657 -0.261 -1.110 + 6350TIP3 H125359 -3.605 -0.209 -1.175 + 6350TIP3 H225360 -3.747 -0.258 -1.147 + 6351TIP3 OH225361 -3.501 0.283 -1.072 + 6351TIP3 H125362 -3.417 0.275 -1.119 + 6351TIP3 H225363 -3.532 0.371 -1.102 + 6352TIP3 OH225364 -3.039 0.079 -0.596 + 6352TIP3 H125365 -3.020 -0.015 -0.581 + 6352TIP3 H225366 -2.948 0.112 -0.610 + 6353TIP3 OH225367 -2.915 0.362 -0.749 + 6353TIP3 H125368 -2.954 0.422 -0.817 + 6353TIP3 H225369 -2.830 0.341 -0.788 + 6354TIP3 OH225370 -3.882 0.083 -0.683 + 6354TIP3 H125371 -3.931 -0.001 -0.679 + 6354TIP3 H225372 -3.797 0.054 -0.720 + 6355TIP3 OH225373 -3.586 -0.529 -1.076 + 6355TIP3 H125374 -3.602 -0.433 -1.093 + 6355TIP3 H225375 -3.656 -0.570 -1.130 + 6356TIP3 OH225376 -3.457 -0.072 -0.697 + 6356TIP3 H125377 -3.492 -0.092 -0.609 + 6356TIP3 H225378 -3.537 -0.091 -0.751 + 6357TIP3 OH225379 -3.203 -0.168 -0.812 + 6357TIP3 H125380 -3.290 -0.163 -0.770 + 6357TIP3 H225381 -3.155 -0.228 -0.751 + 6358TIP3 OH225382 -3.016 -0.313 -0.638 + 6358TIP3 H125383 -3.028 -0.408 -0.622 + 6358TIP3 H225384 -3.031 -0.273 -0.550 + 6359TIP3 OH225385 -4.016 -0.174 -0.694 + 6359TIP3 H125386 -4.015 -0.247 -0.758 + 6359TIP3 H225387 -4.032 -0.220 -0.610 + 6360TIP3 OH225388 -3.603 -0.579 -0.795 + 6360TIP3 H125389 -3.541 -0.654 -0.790 + 6360TIP3 H225390 -3.605 -0.563 -0.891 + 6361TIP3 OH225391 -3.508 -0.395 -0.606 + 6361TIP3 H125392 -3.539 -0.452 -0.679 + 6361TIP3 H225393 -3.574 -0.325 -0.604 + 6362TIP3 OH225394 -3.600 1.315 -2.259 + 6362TIP3 H125395 -3.504 1.322 -2.248 + 6362TIP3 H225396 -3.611 1.355 -2.346 + 6363TIP3 OH225397 -4.197 0.804 -2.358 + 6363TIP3 H125398 -4.125 0.798 -2.292 + 6363TIP3 H225399 -4.220 0.711 -2.371 + 6364TIP3 OH225400 -4.273 1.080 -1.639 + 6364TIP3 H125401 -4.275 0.991 -1.600 + 6364TIP3 H225402 -4.243 1.130 -1.562 + 6365TIP3 OH225403 -2.450 1.197 -1.371 + 6365TIP3 H125404 -2.496 1.194 -1.287 + 6365TIP3 H225405 -2.406 1.283 -1.364 + 6366TIP3 OH225406 -2.731 0.724 -0.603 + 6366TIP3 H125407 -2.805 0.702 -0.543 + 6366TIP3 H225408 -2.658 0.751 -0.547 + 6367TIP3 OH225409 -2.581 0.539 -2.004 + 6367TIP3 H125410 -2.491 0.573 -1.989 + 6367TIP3 H225411 -2.587 0.464 -1.943 + 6368TIP3 OH225412 -2.562 0.615 -1.341 + 6368TIP3 H125413 -2.486 0.566 -1.377 + 6368TIP3 H225414 -2.551 0.703 -1.378 + 6369TIP3 OH225415 -2.750 0.909 -1.148 + 6369TIP3 H125416 -2.812 0.913 -1.074 + 6369TIP3 H225417 -2.794 0.848 -1.209 + 6370TIP3 OH225418 -2.535 0.307 -2.179 + 6370TIP3 H125419 -2.571 0.333 -2.265 + 6370TIP3 H225420 -2.526 0.391 -2.133 + 6371TIP3 OH225421 -2.609 0.039 -2.335 + 6371TIP3 H125422 -2.647 0.114 -2.382 + 6371TIP3 H225423 -2.670 -0.031 -2.363 + 6372TIP3 OH225424 -2.741 0.218 -1.782 + 6372TIP3 H125425 -2.714 0.126 -1.795 + 6372TIP3 H225426 -2.754 0.223 -1.686 + 6373TIP3 OH225427 -4.254 0.438 -1.365 + 6373TIP3 H125428 -4.224 0.456 -1.455 + 6373TIP3 H225429 -4.175 0.395 -1.327 + 6374TIP3 OH225430 -2.747 -0.053 -1.943 + 6374TIP3 H125431 -2.725 -0.149 -1.952 + 6374TIP3 H225432 -2.675 -0.013 -1.992 + 6375TIP3 OH225433 -2.697 -0.018 -1.402 + 6375TIP3 H125434 -2.610 0.024 -1.411 + 6375TIP3 H225435 -2.711 -0.011 -1.306 + 6376TIP3 OH225436 -2.685 0.060 -1.098 + 6376TIP3 H125437 -2.780 0.075 -1.086 + 6376TIP3 H225438 -2.656 0.141 -1.145 + 6377TIP3 OH225439 -4.285 -0.069 -0.760 + 6377TIP3 H125440 -4.195 -0.107 -0.759 + 6377TIP3 H225441 -4.342 -0.146 -0.742 + 6378TIP3 OH225442 -2.701 -0.322 -1.973 + 6378TIP3 H125443 -2.679 -0.366 -1.889 + 6378TIP3 H225444 -2.776 -0.376 -2.003 + 6379TIP3 OH225445 -4.196 -0.215 -1.437 + 6379TIP3 H125446 -4.162 -0.305 -1.448 + 6379TIP3 H225447 -4.114 -0.163 -1.427 + 6380TIP3 OH225448 -4.331 0.048 -1.357 + 6380TIP3 H125449 -4.296 -0.009 -1.427 + 6380TIP3 H225450 -4.307 0.135 -1.389 + 6381TIP3 OH225451 -2.534 -0.288 -2.293 + 6381TIP3 H125452 -2.496 -0.366 -2.335 + 6381TIP3 H225453 -2.457 -0.239 -2.263 + 6382TIP3 OH225454 -4.323 -0.326 -1.985 + 6382TIP3 H125455 -4.396 -0.309 -2.045 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OH225481 -3.339 1.245 -1.269 + 6391TIP3 H125482 -3.378 1.289 -1.346 + 6391TIP3 H225483 -3.332 1.318 -1.205 + 6392TIP3 OH225484 -3.100 1.118 -1.179 + 6392TIP3 H125485 -3.187 1.150 -1.209 + 6392TIP3 H225486 -3.052 1.201 -1.168 + 6393TIP3 OH225487 -2.835 1.292 -1.146 + 6393TIP3 H125488 -2.852 1.384 -1.173 + 6393TIP3 H225489 -2.833 1.247 -1.231 + 6394TIP3 OH225490 -4.123 1.156 -1.390 + 6394TIP3 H125491 -4.134 1.109 -1.305 + 6394TIP3 H225492 -4.050 1.106 -1.429 + 6395TIP3 OH225493 -3.909 1.028 -1.541 + 6395TIP3 H125494 -3.927 0.935 -1.514 + 6395TIP3 H225495 -3.819 1.041 -1.506 + 6396TIP3 OH225496 -3.629 1.070 -1.454 + 6396TIP3 H125497 -3.612 0.977 -1.476 + 6396TIP3 H225498 -3.623 1.066 -1.357 + 6397TIP3 OH225499 -3.296 -0.341 -1.521 + 6397TIP3 H125500 -3.365 -0.408 -1.507 + 6397TIP3 H225501 -3.236 -0.385 -1.583 + 6398TIP3 OH225502 -2.800 -0.541 -1.470 + 6398TIP3 H125503 -2.734 -0.495 -1.523 + 6398TIP3 H225504 -2.882 -0.517 -1.516 + 6399TIP3 OH225505 -2.630 -0.440 -1.699 + 6399TIP3 H125506 -2.552 -0.486 -1.733 + 6399TIP3 H225507 -2.594 -0.356 -1.667 + 6400TIP3 OH225508 -4.111 -0.485 -1.762 + 6400TIP3 H125509 -4.168 -0.498 -1.840 + 6400TIP3 H225510 -4.043 -0.551 -1.780 + 6401TIP3 OH225511 -3.613 -0.483 -1.780 + 6401TIP3 H125512 -3.520 -0.458 -1.791 + 6401TIP3 H225513 -3.618 -0.498 -1.685 + 6402TIP3 OH225514 -3.052 -0.484 -1.637 + 6402TIP3 H125515 -3.030 -0.495 -1.730 + 6402TIP3 H225516 -3.095 -0.569 -1.616 + 6403TIP3 OH225517 -2.941 -0.481 -2.039 + 6403TIP3 H125518 -3.023 -0.430 -2.056 + 6403TIP3 H225519 -2.977 -0.571 -2.027 + 6404TIP3 OH225520 -4.186 1.079 -2.086 + 6404TIP3 H125521 -4.252 1.061 -2.154 + 6404TIP3 H225522 -4.183 1.175 -2.085 + 6405TIP3 OH225523 -4.002 -0.321 -2.347 + 6405TIP3 H125524 -3.965 -0.406 -2.375 + 6405TIP3 H225525 -3.965 -0.317 -2.257 + 6406TIP3 OH225526 -3.496 -0.319 -2.075 + 6406TIP3 H125527 -3.466 -0.378 -2.004 + 6406TIP3 H225528 -3.476 -0.233 -2.034 + 6407TIP3 OH225529 -3.294 1.260 -2.255 + 6407TIP3 H125530 -3.197 1.258 -2.256 + 6407TIP3 H225531 -3.314 1.191 -2.320 + 6408TIP3 OH225532 -2.640 1.161 -1.992 + 6408TIP3 H125533 -2.664 1.075 -2.033 + 6408TIP3 H225534 -2.648 1.221 -2.067 + 6409TIP3 OH225535 -4.079 -0.444 -0.817 + 6409TIP3 H125536 -4.124 -0.520 -0.776 + 6409TIP3 H225537 -3.988 -0.459 -0.788 + 6410TIP3 OH225538 -3.846 -0.507 -0.643 + 6410TIP3 H125539 -3.762 -0.539 -0.681 + 6410TIP3 H225540 -3.876 -0.586 -0.597 + 6411TIP3 OH225541 -4.011 1.179 -2.386 + 6411TIP3 H125542 -4.043 1.194 -2.296 + 6411TIP3 H225543 -3.943 1.111 -2.372 + 6412TIP3 OH225544 -3.019 -0.594 -0.626 + 6412TIP3 H125545 -3.016 -0.634 -0.537 + 6412TIP3 H225546 -2.925 -0.597 -0.652 + 6413TIP3 OH225547 -1.333 1.161 -1.562 + 6413TIP3 H125548 -1.263 1.097 -1.586 + 6413TIP3 H225549 -1.356 1.138 -1.470 + 6414TIP3 OH225550 -1.114 -0.143 -1.792 + 6414TIP3 H125551 -1.070 -0.172 -1.710 + 6414TIP3 H225552 -1.056 -0.073 -1.824 + 6415TIP3 OH225553 -2.319 0.653 -2.030 + 6415TIP3 H125554 -2.338 0.701 -2.113 + 6415TIP3 H225555 -2.299 0.725 -1.967 + 6416TIP3 OH225556 -1.134 0.997 -1.675 + 6416TIP3 H125557 -1.089 0.915 -1.706 + 6416TIP3 H225558 -1.068 1.064 -1.703 + 6417TIP3 OH225559 -1.011 0.775 -1.828 + 6417TIP3 H125560 -1.051 0.707 -1.883 + 6417TIP3 H225561 -0.975 0.724 -1.753 + 6418TIP3 OH225562 -1.379 0.186 -2.311 + 6418TIP3 H125563 -1.321 0.216 -2.239 + 6418TIP3 H225564 -1.321 0.126 -2.361 + 6419TIP3 OH225565 -1.170 0.305 -2.143 + 6419TIP3 H125566 -1.109 0.302 -2.069 + 6419TIP3 H225567 -1.120 0.356 -2.211 + 6420TIP3 OH225568 -1.391 0.987 -1.826 + 6420TIP3 H125569 -1.361 0.984 -1.735 + 6420TIP3 H225570 -1.471 1.041 -1.824 + 6421TIP3 OH225571 -0.820 -0.526 -2.209 + 6421TIP3 H125572 -0.905 -0.513 -2.163 + 6421TIP3 H225573 -0.782 -0.437 -2.205 + 6422TIP3 OH225574 -0.681 0.890 -2.357 + 6422TIP3 H125575 -0.662 0.983 -2.333 + 6422TIP3 H225576 -0.594 0.848 -2.342 + 6423TIP3 OH225577 -2.372 0.887 -1.411 + 6423TIP3 H125578 -2.315 0.819 -1.374 + 6423TIP3 H225579 -2.411 0.928 -1.333 + 6424TIP3 OH225580 -1.487 1.240 -1.963 + 6424TIP3 H125581 -1.457 1.248 -2.053 + 6424TIP3 H225582 -1.461 1.324 -1.922 + 6425TIP3 OH225583 -2.078 1.140 -1.773 + 6425TIP3 H125584 -2.074 1.091 -1.690 + 6425TIP3 H225585 -2.161 1.106 -1.810 + 6426TIP3 OH225586 -1.143 1.169 -2.244 + 6426TIP3 H125587 -1.077 1.108 -2.284 + 6426TIP3 H225588 -1.137 1.143 -2.150 + 6427TIP3 OH225589 -1.191 1.127 -1.963 + 6427TIP3 H125590 -1.284 1.121 -1.934 + 6427TIP3 H225591 -1.159 1.049 -1.914 + 6428TIP3 OH225592 -1.017 0.401 -2.351 + 6428TIP3 H125593 -1.033 0.381 -2.445 + 6428TIP3 H225594 -0.921 0.417 -2.352 + 6429TIP3 OH225595 -1.441 -0.214 -2.309 + 6429TIP3 H125596 -1.493 -0.227 -2.228 + 6429TIP3 H225597 -1.480 -0.281 -2.367 + 6430TIP3 OH225598 -1.802 -0.181 -2.417 + 6430TIP3 H125599 -1.840 -0.214 -2.333 + 6430TIP3 H225600 -1.881 -0.156 -2.467 + 6431TIP3 OH225601 -2.332 -0.140 -2.134 + 6431TIP3 H125602 -2.269 -0.095 -2.192 + 6431TIP3 H225603 -2.406 -0.079 -2.132 + 6432TIP3 OH225604 -1.932 0.086 -2.231 + 6432TIP3 H125605 -1.990 0.068 -2.306 + 6432TIP3 H225606 -1.850 0.111 -2.276 + 6433TIP3 OH225607 -1.175 -0.151 -2.274 + 6433TIP3 H125608 -1.273 -0.159 -2.284 + 6433TIP3 H225609 -1.164 -0.074 -2.217 + 6434TIP3 OH225610 -1.086 0.041 -2.043 + 6434TIP3 H125611 -0.994 0.013 -2.051 + 6434TIP3 H225612 -1.098 0.106 -2.113 + 6435TIP3 OH225613 -1.370 0.686 -2.183 + 6435TIP3 H125614 -1.389 0.761 -2.124 + 6435TIP3 H225615 -1.415 0.613 -2.138 + 6436TIP3 OH225616 -0.839 0.886 -2.106 + 6436TIP3 H125617 -0.864 0.810 -2.052 + 6436TIP3 H225618 -0.775 0.849 -2.168 + 6437TIP3 OH225619 -2.244 0.327 -2.316 + 6437TIP3 H125620 -2.181 0.362 -2.252 + 6437TIP3 H225621 -2.327 0.329 -2.265 + 6438TIP3 OH225622 -1.791 1.098 -1.849 + 6438TIP3 H125623 -1.884 1.106 -1.826 + 6438TIP3 H225624 -1.754 1.182 -1.818 + 6439TIP3 OH225625 -1.084 0.725 -2.301 + 6439TIP3 H125626 -1.038 0.675 -2.231 + 6439TIP3 H225627 -1.176 0.700 -2.282 + 6440TIP3 OH225628 -0.606 1.152 -2.263 + 6440TIP3 H125629 -0.533 1.213 -2.283 + 6440TIP3 H225630 -0.680 1.214 -2.269 + 6441TIP3 OH225631 -0.950 0.572 -2.060 + 6441TIP3 H125632 -0.996 0.504 -2.009 + 6441TIP3 H225633 -0.862 0.570 -2.020 + 6442TIP3 OH225634 -1.662 0.835 -2.465 + 6442TIP3 H125635 -1.634 0.756 -2.515 + 6442TIP3 H225636 -1.691 0.792 -2.382 + 6443TIP3 OH225637 -1.751 0.777 -2.194 + 6443TIP3 H125638 -1.703 0.731 -2.125 + 6443TIP3 H225639 -1.740 0.871 -2.167 + 6444TIP3 OH225640 -2.053 0.539 -2.106 + 6444TIP3 H125641 -2.145 0.545 -2.078 + 6444TIP3 H225642 -2.052 0.587 -2.189 + 6445TIP3 OH225643 -1.266 -0.283 -1.998 + 6445TIP3 H125644 -1.245 -0.226 -2.073 + 6445TIP3 H225645 -1.228 -0.233 -1.923 + 6446TIP3 OH225646 -1.490 0.945 -2.137 + 6446TIP3 H125647 -1.566 1.003 -2.118 + 6446TIP3 H225648 -1.433 0.999 -2.191 + 6447TIP3 OH225649 -1.759 1.054 -2.130 + 6447TIP3 H125650 -1.772 1.137 -2.180 + 6447TIP3 H225651 -1.774 1.082 -2.037 + 6448TIP3 OH225652 -1.892 -0.259 -2.164 + 6448TIP3 H125653 -1.888 -0.174 -2.118 + 6448TIP3 H225654 -1.817 -0.306 -2.124 + 6449TIP3 OH225655 -2.039 0.804 -2.271 + 6449TIP3 H125656 -1.969 0.860 -2.236 + 6449TIP3 H225657 -1.988 0.748 -2.331 + 6450TIP3 OH225658 -2.233 0.029 -2.361 + 6450TIP3 H125659 -2.227 0.121 -2.331 + 6450TIP3 H225660 -2.324 0.024 -2.393 + 6451TIP3 OH225661 -2.247 0.886 -1.855 + 6451TIP3 H125662 -2.331 0.929 -1.841 + 6451TIP3 H225663 -2.212 0.935 -1.930 + 6452TIP3 OH225664 -1.443 1.036 -2.453 + 6452TIP3 H125665 -1.513 0.967 -2.443 + 6452TIP3 H225666 -1.369 0.977 -2.480 + 6453TIP3 OH225667 -0.975 0.993 -2.401 + 6453TIP3 H125668 -0.960 0.914 -2.347 + 6453TIP3 H225669 -0.894 0.994 -2.456 + 6454TIP3 OH225670 -1.896 0.576 -2.417 + 6454TIP3 H125671 -1.875 0.509 -2.349 + 6454TIP3 H225672 -1.813 0.573 -2.469 + 6455TIP3 OH225673 -1.374 0.715 -2.457 + 6455TIP3 H125674 -1.380 0.706 -2.360 + 6455TIP3 H225675 -1.377 0.621 -2.483 + 6456TIP3 OH225676 -1.788 0.400 -2.188 + 6456TIP3 H125677 -1.830 0.344 -2.121 + 6456TIP3 H225678 -1.744 0.332 -2.243 + 6457TIP3 OH225679 -1.686 0.197 -2.364 + 6457TIP3 H125680 -1.693 0.196 -2.461 + 6457TIP3 H225681 -1.589 0.189 -2.351 + 6458TIP3 OH225682 -0.747 0.428 -2.410 + 6458TIP3 H125683 -0.727 0.376 -2.489 + 6458TIP3 H225684 -0.728 0.518 -2.439 + 6459TIP3 OH225685 -1.569 0.335 -1.099 + 6459TIP3 H125686 -1.486 0.305 -1.137 + 6459TIP3 H225687 -1.635 0.304 -1.162 + 6460TIP3 OH225688 -1.674 -0.516 -0.840 + 6460TIP3 H125689 -1.693 -0.451 -0.910 + 6460TIP3 H225690 -1.625 -0.582 -0.890 + 6461TIP3 OH225691 -1.648 -0.426 -0.581 + 6461TIP3 H125692 -1.641 -0.460 -0.672 + 6461TIP3 H225693 -1.660 -0.332 -0.590 + 6462TIP3 OH225694 -1.714 1.325 -2.280 + 6462TIP3 H125695 -1.619 1.332 -2.266 + 6462TIP3 H225696 -1.732 1.382 -2.355 + 6463TIP3 OH225697 -2.321 0.752 -2.310 + 6463TIP3 H125698 -2.226 0.766 -2.294 + 6463TIP3 H225699 -2.322 0.673 -2.368 + 6464TIP3 OH225700 -2.412 1.272 -1.829 + 6464TIP3 H125701 -2.485 1.233 -1.882 + 6464TIP3 H225702 -2.401 1.205 -1.759 + 6465TIP3 OH225703 -2.362 1.087 -1.619 + 6465TIP3 H125704 -2.389 0.995 -1.598 + 6465TIP3 H225705 -2.384 1.128 -1.533 + 6466TIP3 OH225706 -0.636 1.191 -1.351 + 6466TIP3 H125707 -0.652 1.189 -1.256 + 6466TIP3 H225708 -0.571 1.261 -1.360 + 6467TIP3 OH225709 -0.794 0.075 -2.343 + 6467TIP3 H125710 -0.761 0.129 -2.416 + 6467TIP3 H225711 -0.804 -0.013 -2.384 + 6468TIP3 OH225712 -2.338 0.425 -1.410 + 6468TIP3 H125713 -2.324 0.371 -1.489 + 6468TIP3 H225714 -2.274 0.383 -1.349 + 6469TIP3 OH225715 -0.854 -0.189 -2.445 + 6469TIP3 H125716 -0.790 -0.234 -2.385 + 6469TIP3 H225717 -0.933 -0.245 -2.440 + 6470TIP3 OH225718 -0.818 -0.313 -1.928 + 6470TIP3 H125719 -0.817 -0.345 -1.837 + 6470TIP3 H225720 -0.900 -0.351 -1.962 + 6471TIP3 OH225721 -0.635 -0.291 -2.301 + 6471TIP3 H125722 -0.594 -0.376 -2.322 + 6471TIP3 H225723 -0.562 -0.244 -2.257 + 6472TIP3 OH225724 -0.945 1.214 -1.757 + 6472TIP3 H125725 -0.895 1.180 -1.834 + 6472TIP3 H225726 -0.873 1.235 -1.696 + 6473TIP3 OH225727 -1.449 1.246 -1.273 + 6473TIP3 H125728 -1.499 1.301 -1.335 + 6473TIP3 H225729 -1.443 1.299 -1.193 + 6474TIP3 OH225730 -2.309 -0.507 -2.176 + 6474TIP3 H125731 -2.250 -0.445 -2.222 + 6474TIP3 H225732 -2.349 -0.448 -2.110 + 6475TIP3 OH225733 -1.053 -0.477 -2.049 + 6475TIP3 H125734 -1.135 -0.425 -2.045 + 6475TIP3 H225735 -1.085 -0.564 -2.020 + 6476TIP3 OH225736 -2.273 1.075 -2.065 + 6476TIP3 H125737 -2.339 1.062 -2.135 + 6476TIP3 H225738 -2.280 1.171 -2.053 + 6477TIP3 OH225739 -2.116 -0.331 -2.325 + 6477TIP3 H125740 -2.056 -0.389 -2.375 + 6477TIP3 H225741 -2.058 -0.303 -2.251 + 6478TIP3 OH225742 -1.604 -0.290 -2.066 + 6478TIP3 H125743 -1.595 -0.363 -2.003 + 6478TIP3 H225744 -1.606 -0.214 -2.008 + 6479TIP3 OH225745 -1.405 1.263 -2.304 + 6479TIP3 H125746 -1.314 1.256 -2.266 + 6479TIP3 H225747 -1.425 1.169 -2.319 + 6480TIP3 OH225748 -0.757 1.163 -1.991 + 6480TIP3 H125749 -0.778 1.077 -2.033 + 6480TIP3 H225750 -0.756 1.222 -2.068 + 6481TIP3 OH225751 -2.127 1.178 -2.383 + 6481TIP3 H125752 -2.161 1.197 -2.295 + 6481TIP3 H225753 -2.060 1.111 -2.366 + 6482TIP3 OH225754 -0.458 0.671 -2.024 + 6482TIP3 H125755 -0.477 0.693 -2.116 + 6482TIP3 H225756 -0.447 0.757 -1.983 + 6483TIP3 OH225757 0.748 1.008 -1.700 + 6483TIP3 H125758 0.796 0.929 -1.729 + 6483TIP3 H225759 0.799 1.081 -1.737 + 6484TIP3 OH225760 0.881 0.777 -1.842 + 6484TIP3 H125761 0.823 0.716 -1.890 + 6484TIP3 H225762 0.886 0.738 -1.753 + 6485TIP3 OH225763 0.447 0.324 -2.026 + 6485TIP3 H125764 0.410 0.412 -2.005 + 6485TIP3 H225765 0.541 0.339 -2.021 + 6486TIP3 OH225766 0.769 0.421 -1.924 + 6486TIP3 H125767 0.700 0.412 -1.856 + 6486TIP3 H225768 0.822 0.343 -1.907 + 6487TIP3 OH225769 0.703 0.267 -2.207 + 6487TIP3 H125770 0.716 0.296 -2.117 + 6487TIP3 H225771 0.750 0.336 -2.259 + 6488TIP3 OH225772 0.486 0.976 -1.824 + 6488TIP3 H125773 0.520 0.968 -1.735 + 6488TIP3 H225774 0.419 1.045 -1.820 + 6489TIP3 OH225775 1.204 0.890 -2.358 + 6489TIP3 H125776 1.225 0.983 -2.334 + 6489TIP3 H225777 1.288 0.846 -2.338 + 6490TIP3 OH225778 0.402 1.239 -1.958 + 6490TIP3 H125779 0.422 1.239 -2.053 + 6490TIP3 H225780 0.427 1.329 -1.930 + 6491TIP3 OH225781 0.746 1.194 -2.285 + 6491TIP3 H125782 0.802 1.122 -2.320 + 6491TIP3 H225783 0.750 1.175 -2.190 + 6492TIP3 OH225784 0.689 1.131 -1.979 + 6492TIP3 H125785 0.594 1.130 -1.956 + 6492TIP3 H225786 0.715 1.054 -1.927 + 6493TIP3 OH225787 0.877 0.425 -2.359 + 6493TIP3 H125788 0.861 0.394 -2.450 + 6493TIP3 H225789 0.974 0.428 -2.356 + 6494TIP3 OH225790 -0.440 -0.119 -2.149 + 6494TIP3 H125791 -0.378 -0.070 -2.206 + 6494TIP3 H225792 -0.497 -0.048 -2.116 + 6495TIP3 OH225793 0.273 0.545 -2.057 + 6495TIP3 H125794 0.203 0.479 -2.062 + 6495TIP3 H225795 0.284 0.558 -1.961 + 6496TIP3 OH225796 0.714 -0.162 -2.287 + 6496TIP3 H125797 0.621 -0.173 -2.262 + 6496TIP3 H225798 0.740 -0.091 -2.226 + 6497TIP3 OH225799 0.822 0.032 -2.055 + 6497TIP3 H125800 0.911 0.016 -2.085 + 6497TIP3 H225801 0.784 0.093 -2.119 + 6498TIP3 OH225802 0.534 0.698 -2.181 + 6498TIP3 H125803 0.514 0.774 -2.124 + 6498TIP3 H225804 0.477 0.631 -2.139 + 6499TIP3 OH225805 1.061 0.891 -2.095 + 6499TIP3 H125806 1.014 0.812 -2.061 + 6499TIP3 H225807 1.106 0.855 -2.173 + 6500TIP3 OH225808 -0.375 0.328 -2.312 + 6500TIP3 H125809 -0.310 0.365 -2.250 + 6500TIP3 H225810 -0.455 0.332 -2.255 + 6501TIP3 OH225811 0.035 1.101 -1.824 + 6501TIP3 H125812 -0.031 1.158 -1.863 + 6501TIP3 H225813 0.105 1.165 -1.800 + 6502TIP3 OH225814 0.801 0.737 -2.312 + 6502TIP3 H125815 0.848 0.681 -2.248 + 6502TIP3 H225816 0.709 0.717 -2.286 + 6503TIP3 OH225817 1.291 1.147 -2.268 + 6503TIP3 H125818 1.359 1.214 -2.289 + 6503TIP3 H225819 1.213 1.206 -2.265 + 6504TIP3 OH225820 0.966 0.600 -2.080 + 6504TIP3 H125821 0.898 0.542 -2.044 + 6504TIP3 H225822 1.045 0.571 -2.032 + 6505TIP3 OH225823 0.225 0.831 -2.465 + 6505TIP3 H125824 0.253 0.750 -2.512 + 6505TIP3 H225825 0.189 0.793 -2.383 + 6506TIP3 OH225826 0.119 0.784 -2.188 + 6506TIP3 H125827 0.168 0.726 -2.127 + 6506TIP3 H225828 0.134 0.872 -2.150 + 6507TIP3 OH225829 -0.196 0.521 -2.126 + 6507TIP3 H125830 -0.281 0.542 -2.086 + 6507TIP3 H225831 -0.172 0.599 -2.177 + 6508TIP3 OH225832 0.406 0.958 -2.132 + 6508TIP3 H125833 0.322 1.002 -2.116 + 6508TIP3 H225834 0.441 1.001 -2.211 + 6509TIP3 OH225835 0.116 1.057 -2.123 + 6509TIP3 H125836 0.116 1.139 -2.176 + 6509TIP3 H225837 0.118 1.090 -2.032 + 6510TIP3 OH225838 -0.160 0.804 -2.272 + 6510TIP3 H125839 -0.086 0.854 -2.232 + 6510TIP3 H225840 -0.108 0.749 -2.333 + 6511TIP3 OH225841 -0.343 0.037 -2.364 + 6511TIP3 H125842 -0.337 0.131 -2.339 + 6511TIP3 H225843 -0.433 0.029 -2.397 + 6512TIP3 OH225844 0.446 1.007 -2.425 + 6512TIP3 H125845 0.370 0.944 -2.425 + 6512TIP3 H225846 0.517 0.946 -2.448 + 6513TIP3 OH225847 0.915 0.994 -2.412 + 6513TIP3 H125848 0.919 0.915 -2.355 + 6513TIP3 H225849 1.001 0.991 -2.457 + 6514TIP3 OH225850 -0.010 0.570 -2.424 + 6514TIP3 H125851 0.003 0.496 -2.364 + 6514TIP3 H225852 0.076 0.572 -2.470 + 6515TIP3 OH225853 0.515 0.710 -2.464 + 6515TIP3 H125854 0.509 0.703 -2.366 + 6515TIP3 H225855 0.509 0.614 -2.486 + 6516TIP3 OH225856 1.154 0.429 -2.410 + 6516TIP3 H125857 1.157 0.378 -2.492 + 6516TIP3 H225858 1.154 0.521 -2.441 + 6517TIP3 OH225859 0.172 1.312 -2.258 + 6517TIP3 H125860 0.268 1.322 -2.247 + 6517TIP3 H225861 0.159 1.360 -2.341 + 6518TIP3 OH225862 -0.438 0.750 -2.308 + 6518TIP3 H125863 -0.342 0.767 -2.293 + 6518TIP3 H225864 -0.435 0.671 -2.367 + 6519TIP3 OH225865 -0.535 1.266 -1.820 + 6519TIP3 H125866 -0.606 1.231 -1.877 + 6519TIP3 H225867 -0.522 1.192 -1.757 + 6520TIP3 OH225868 -0.467 1.062 -1.617 + 6520TIP3 H125869 -0.521 0.981 -1.610 + 6520TIP3 H225870 -0.477 1.095 -1.527 + 6521TIP3 OH225871 1.063 0.082 -2.376 + 6521TIP3 H125872 1.115 0.133 -2.438 + 6521TIP3 H225873 1.069 -0.009 -2.411 + 6522TIP3 OH225874 1.046 -0.207 -2.427 + 6522TIP3 H125875 1.088 -0.267 -2.365 + 6522TIP3 H225876 0.958 -0.245 -2.439 + 6523TIP3 OH225877 -0.538 -0.348 -2.005 + 6523TIP3 H125878 -0.622 -0.309 -1.974 + 6523TIP3 H225879 -0.485 -0.271 -2.030 + 6524TIP3 OH225880 0.938 1.229 -1.814 + 6524TIP3 H125881 1.008 1.197 -1.874 + 6524TIP3 H225882 0.974 1.211 -1.727 + 6525TIP3 OH225883 0.928 1.313 -1.143 + 6525TIP3 H125884 0.915 1.402 -1.179 + 6525TIP3 H225885 0.901 1.252 -1.213 + 6526TIP3 OH225886 0.872 -0.489 -2.033 + 6526TIP3 H125887 0.799 -0.427 -2.047 + 6526TIP3 H225888 0.831 -0.572 -2.063 + 6527TIP3 OH225889 -0.387 1.061 -2.042 + 6527TIP3 H125890 -0.446 1.042 -2.116 + 6527TIP3 H225891 -0.396 1.157 -2.036 + 6528TIP3 OH225892 -0.227 -0.329 -2.322 + 6528TIP3 H125893 -0.171 -0.399 -2.356 + 6528TIP3 H225894 -0.172 -0.285 -2.257 + 6529TIP3 OH225895 0.473 1.259 -2.257 + 6529TIP3 H125896 0.570 1.258 -2.264 + 6529TIP3 H225897 0.451 1.189 -2.320 + 6530TIP3 OH225898 1.145 1.157 -1.987 + 6530TIP3 H125899 1.117 1.073 -2.030 + 6530TIP3 H225900 1.131 1.221 -2.059 + 6531TIP3 OH225901 -0.249 1.170 -2.382 + 6531TIP3 H125902 -0.269 1.199 -2.292 + 6531TIP3 H225903 -0.172 1.112 -2.369 + 6532TIP3 OH225904 2.496 0.402 -1.742 + 6532TIP3 H125905 2.495 0.498 -1.727 + 6532TIP3 H225906 2.422 0.391 -1.804 + 6533TIP3 OH225907 2.388 0.341 -1.426 + 6533TIP3 H125908 2.375 0.287 -1.347 + 6533TIP3 H225909 2.357 0.281 -1.496 + 6534TIP3 OH225910 2.749 0.625 -1.601 + 6534TIP3 H125911 2.714 0.552 -1.549 + 6534TIP3 H225912 2.778 0.685 -1.530 + 6535TIP3 OH225913 2.455 1.157 -1.551 + 6535TIP3 H125914 2.515 1.084 -1.576 + 6535TIP3 H225915 2.426 1.129 -1.463 + 6536TIP3 OH225916 2.225 0.595 -1.392 + 6536TIP3 H125917 2.273 0.517 -1.424 + 6536TIP3 H225918 2.277 0.615 -1.313 + 6537TIP3 OH225919 3.097 -0.243 -1.317 + 6537TIP3 H125920 3.118 -0.187 -1.241 + 6537TIP3 H225921 3.165 -0.218 -1.381 + 6538TIP3 OH225922 2.556 0.033 -1.325 + 6538TIP3 H125923 2.571 -0.064 -1.323 + 6538TIP3 H225924 2.543 0.048 -1.420 + 6539TIP3 OH225925 2.643 -0.149 -1.788 + 6539TIP3 H125926 2.698 -0.191 -1.718 + 6539TIP3 H225927 2.711 -0.103 -1.839 + 6540TIP3 OH225928 3.164 -0.094 -1.041 + 6540TIP3 H125929 3.097 -0.032 -1.074 + 6540TIP3 H225930 3.119 -0.128 -0.962 + 6541TIP3 OH225931 2.485 0.688 -1.863 + 6541TIP3 H125932 2.459 0.667 -1.953 + 6541TIP3 H225933 2.444 0.775 -1.847 + 6542TIP3 OH225934 2.825 -0.221 -1.582 + 6542TIP3 H125935 2.791 -0.290 -1.523 + 6542TIP3 H225936 2.877 -0.166 -1.520 + 6543TIP3 OH225937 1.839 0.707 -1.109 + 6543TIP3 H125938 1.820 0.794 -1.146 + 6543TIP3 H225939 1.757 0.681 -1.066 + 6544TIP3 OH225940 1.455 0.676 -2.019 + 6544TIP3 H125941 1.410 0.688 -2.103 + 6544TIP3 H225942 1.446 0.762 -1.977 + 6545TIP3 OH225943 2.808 0.807 -1.352 + 6545TIP3 H125944 2.711 0.813 -1.346 + 6545TIP3 H225945 2.830 0.895 -1.387 + 6546TIP3 OH225946 2.835 -0.279 -1.192 + 6546TIP3 H125947 2.756 -0.271 -1.249 + 6546TIP3 H225948 2.906 -0.292 -1.257 + 6547TIP3 OH225949 2.141 -0.528 -1.496 + 6547TIP3 H125950 2.136 -0.625 -1.496 + 6547TIP3 H225951 2.062 -0.505 -1.444 + 6548TIP3 OH225952 2.636 0.997 -1.701 + 6548TIP3 H125953 2.686 0.917 -1.726 + 6548TIP3 H225954 2.705 1.065 -1.706 + 6549TIP3 OH225955 2.782 0.783 -1.835 + 6549TIP3 H125956 2.731 0.734 -1.901 + 6549TIP3 H225957 2.777 0.721 -1.759 + 6550TIP3 OH225958 2.971 0.663 -0.994 + 6550TIP3 H125959 2.934 0.590 -1.047 + 6550TIP3 H225960 2.933 0.740 -1.038 + 6551TIP3 OH225961 2.362 0.365 -2.012 + 6551TIP3 H125962 2.293 0.405 -2.068 + 6551TIP3 H225963 2.436 0.358 -2.075 + 6552TIP3 OH225964 2.390 0.181 -2.313 + 6552TIP3 H125965 2.461 0.207 -2.251 + 6552TIP3 H225966 2.438 0.116 -2.368 + 6553TIP3 OH225967 2.713 0.357 -1.907 + 6553TIP3 H125968 2.645 0.376 -1.839 + 6553TIP3 H225969 2.774 0.300 -1.856 + 6554TIP3 OH225970 2.011 0.780 -1.489 + 6554TIP3 H125971 2.010 0.692 -1.526 + 6554TIP3 H225972 2.060 0.758 -1.407 + 6555TIP3 OH225973 2.525 0.865 -1.329 + 6555TIP3 H125974 2.533 0.934 -1.261 + 6555TIP3 H225975 2.503 0.785 -1.278 + 6556TIP3 OH225976 2.605 0.305 -2.161 + 6556TIP3 H125977 2.654 0.328 -2.080 + 6556TIP3 H225978 2.657 0.355 -2.229 + 6557TIP3 OH225979 2.350 0.962 -1.808 + 6557TIP3 H125980 2.401 0.983 -1.728 + 6557TIP3 H225981 2.308 1.047 -1.828 + 6558TIP3 OH225982 2.951 -0.525 -2.214 + 6558TIP3 H125983 2.863 -0.515 -2.173 + 6558TIP3 H225984 2.986 -0.435 -2.206 + 6559TIP3 OH225985 3.090 0.889 -2.360 + 6559TIP3 H125986 3.106 0.982 -2.335 + 6559TIP3 H225987 3.176 0.848 -2.341 + 6560TIP3 OH225988 2.300 1.231 -1.960 + 6560TIP3 H125989 2.311 1.246 -2.056 + 6560TIP3 H225990 2.308 1.321 -1.923 + 6561TIP3 OH225991 1.680 1.100 -1.803 + 6561TIP3 H125992 1.687 1.079 -1.707 + 6561TIP3 H225993 1.589 1.077 -1.824 + 6562TIP3 OH225994 2.637 1.175 -2.240 + 6562TIP3 H125995 2.696 1.110 -2.283 + 6562TIP3 H225996 2.633 1.140 -2.149 + 6563TIP3 OH225997 2.577 1.118 -1.960 + 6563TIP3 H125998 2.483 1.130 -1.940 + 6563TIP3 H225999 2.599 1.050 -1.894 + 6564TIP3 OH226000 1.892 -0.443 -1.361 + 6564TIP3 H126001 1.813 -0.463 -1.414 + 6564TIP3 H226002 1.879 -0.350 -1.339 + 6565TIP3 OH226003 2.763 0.412 -2.361 + 6565TIP3 H126004 2.742 0.391 -2.454 + 6565TIP3 H226005 2.858 0.433 -2.368 + 6566TIP3 OH226006 2.327 -0.213 -2.312 + 6566TIP3 H126007 2.278 -0.228 -2.229 + 6566TIP3 H226008 2.286 -0.282 -2.368 + 6567TIP3 OH226009 2.440 0.115 -1.898 + 6567TIP3 H126010 2.402 0.197 -1.933 + 6567TIP3 H226011 2.511 0.096 -1.961 + 6568TIP3 OH226012 2.524 0.063 -1.613 + 6568TIP3 H126013 2.497 0.118 -1.690 + 6568TIP3 H226014 2.545 -0.020 -1.660 + 6569TIP3 OH226015 1.971 -0.187 -2.419 + 6569TIP3 H126016 1.935 -0.211 -2.332 + 6569TIP3 H226017 1.893 -0.157 -2.466 + 6570TIP3 OH226018 2.467 0.238 -1.143 + 6570TIP3 H126019 2.516 0.168 -1.191 + 6570TIP3 H226020 2.458 0.204 -1.054 + 6571TIP3 OH226021 2.598 -0.259 -1.365 + 6571TIP3 H126022 2.535 -0.270 -1.290 + 6571TIP3 H226023 2.544 -0.294 -1.438 + 6572TIP3 OH226024 1.850 0.091 -2.257 + 6572TIP3 H126025 1.789 0.065 -2.327 + 6572TIP3 H226026 1.934 0.106 -2.305 + 6573TIP3 OH226027 2.897 1.297 -0.697 + 6573TIP3 H126028 2.903 1.339 -0.783 + 6573TIP3 H226029 2.963 1.342 -0.644 + 6574TIP3 OH226030 2.246 0.071 -1.473 + 6574TIP3 H126031 2.319 0.034 -1.523 + 6574TIP3 H226032 2.249 0.022 -1.390 + 6575TIP3 OH226033 2.162 0.570 -2.075 + 6575TIP3 H126034 2.093 0.507 -2.106 + 6575TIP3 H226035 2.156 0.557 -1.978 + 6576TIP3 OH226036 2.913 0.444 -1.186 + 6576TIP3 H126037 2.975 0.489 -1.246 + 6576TIP3 H226038 2.830 0.447 -1.237 + 6577TIP3 OH226039 2.595 -0.152 -2.299 + 6577TIP3 H126040 2.497 -0.159 -2.299 + 6577TIP3 H226041 2.614 -0.083 -2.233 + 6578TIP3 OH226042 2.663 0.028 -2.093 + 6578TIP3 H126043 2.749 0.010 -2.051 + 6578TIP3 H226044 2.678 0.115 -2.134 + 6579TIP3 OH226045 2.419 0.699 -2.185 + 6579TIP3 H126046 2.391 0.783 -2.144 + 6579TIP3 H226047 2.349 0.639 -2.155 + 6580TIP3 OH226048 2.584 0.835 -1.028 + 6580TIP3 H126049 2.489 0.833 -1.040 + 6580TIP3 H226050 2.595 0.833 -0.933 + 6581TIP3 OH226051 3.122 0.024 -2.119 + 6581TIP3 H126052 3.066 0.006 -2.196 + 6581TIP3 H226053 3.135 0.120 -2.131 + 6582TIP3 OH226054 2.941 0.888 -2.110 + 6582TIP3 H126055 2.918 0.812 -2.054 + 6582TIP3 H226056 2.998 0.849 -2.178 + 6583TIP3 OH226057 2.672 0.426 -1.367 + 6583TIP3 H126058 2.578 0.408 -1.382 + 6583TIP3 H226059 2.713 0.351 -1.415 + 6584TIP3 OH226060 1.491 0.314 -2.296 + 6584TIP3 H126061 1.561 0.365 -2.254 + 6584TIP3 H226062 1.411 0.355 -2.262 + 6585TIP3 OH226063 2.067 0.600 -1.805 + 6585TIP3 H126064 2.089 0.680 -1.757 + 6585TIP3 H226065 2.012 0.550 -1.744 + 6586TIP3 OH226066 2.135 1.040 -1.186 + 6586TIP3 H126067 2.201 1.109 -1.205 + 6586TIP3 H226068 2.186 0.971 -1.141 + 6587TIP3 OH226069 1.957 1.085 -1.848 + 6587TIP3 H126070 1.869 1.120 -1.821 + 6587TIP3 H226071 2.015 1.155 -1.811 + 6588TIP3 OH226072 2.477 0.592 -1.186 + 6588TIP3 H126073 2.453 0.565 -1.096 + 6588TIP3 H226074 2.544 0.526 -1.208 + 6589TIP3 OH226075 2.687 0.732 -2.319 + 6589TIP3 H126076 2.731 0.684 -2.246 + 6589TIP3 H226077 2.595 0.715 -2.294 + 6590TIP3 OH226078 3.162 1.155 -2.267 + 6590TIP3 H126079 3.232 1.220 -2.288 + 6590TIP3 H226080 3.086 1.215 -2.266 + 6591TIP3 OH226081 2.784 0.592 -2.081 + 6591TIP3 H126082 2.757 0.519 -2.023 + 6591TIP3 H226083 2.881 0.588 -2.072 + 6592TIP3 OH226084 2.112 0.835 -2.462 + 6592TIP3 H126085 2.143 0.761 -2.519 + 6592TIP3 H226086 2.069 0.785 -2.392 + 6593TIP3 OH226087 1.982 0.790 -2.134 + 6593TIP3 H126088 2.055 0.725 -2.134 + 6593TIP3 H226089 2.027 0.873 -2.158 + 6594TIP3 OH226090 1.696 0.539 -2.102 + 6594TIP3 H126091 1.603 0.558 -2.085 + 6594TIP3 H226092 1.717 0.591 -2.180 + 6595TIP3 OH226093 2.437 -0.244 -1.139 + 6595TIP3 H126094 2.497 -0.217 -1.069 + 6595TIP3 H226095 2.404 -0.329 -1.104 + 6596TIP3 OH226096 2.510 -0.276 -2.020 + 6596TIP3 H126097 2.530 -0.223 -2.099 + 6596TIP3 H226098 2.556 -0.227 -1.950 + 6597TIP3 OH226099 2.280 0.944 -2.133 + 6597TIP3 H126100 2.211 1.008 -2.110 + 6597TIP3 H226101 2.331 0.993 -2.199 + 6598TIP3 OH226102 2.224 -0.088 -1.927 + 6598TIP3 H126103 2.298 -0.026 -1.916 + 6598TIP3 H226104 2.179 -0.084 -1.841 + 6599TIP3 OH226105 2.305 -0.372 -1.833 + 6599TIP3 H126106 2.304 -0.312 -1.757 + 6599TIP3 H226107 2.376 -0.331 -1.887 + 6600TIP3 OH226108 2.007 1.061 -2.122 + 6600TIP3 H126109 2.003 1.138 -2.183 + 6600TIP3 H226110 2.001 1.106 -2.035 + 6601TIP3 OH226111 1.873 -0.254 -2.163 + 6601TIP3 H126112 1.873 -0.172 -2.111 + 6601TIP3 H226113 1.947 -0.302 -2.123 + 6602TIP3 OH226114 2.900 -0.185 -0.917 + 6602TIP3 H126115 2.809 -0.153 -0.918 + 6602TIP3 H226116 2.908 -0.221 -1.008 + 6603TIP3 OH226117 2.766 0.195 -1.526 + 6603TIP3 H126118 2.681 0.153 -1.546 + 6603TIP3 H226119 2.812 0.126 -1.475 + 6604TIP3 OH226120 1.722 0.807 -2.276 + 6604TIP3 H126121 1.797 0.856 -2.238 + 6604TIP3 H226122 1.769 0.752 -2.340 + 6605TIP3 OH226123 1.543 0.030 -2.375 + 6605TIP3 H126124 1.549 0.100 -2.308 + 6605TIP3 H226125 1.450 0.007 -2.373 + 6606TIP3 OH226126 2.871 1.083 -1.384 + 6606TIP3 H126127 2.852 1.166 -1.431 + 6606TIP3 H226128 2.963 1.099 -1.357 + 6607TIP3 OH226129 1.621 -0.518 -1.499 + 6607TIP3 H126130 1.591 -0.513 -1.591 + 6607TIP3 H226131 1.570 -0.592 -1.463 + 6608TIP3 OH226132 2.335 1.006 -2.415 + 6608TIP3 H126133 2.261 0.942 -2.424 + 6608TIP3 H226134 2.408 0.952 -2.451 + 6609TIP3 OH226135 2.797 0.997 -2.403 + 6609TIP3 H126136 2.811 0.916 -2.350 + 6609TIP3 H226137 2.878 0.998 -2.458 + 6610TIP3 OH226138 1.878 0.579 -2.419 + 6610TIP3 H126139 1.895 0.508 -2.355 + 6610TIP3 H226140 1.958 0.571 -2.475 + 6611TIP3 OH226141 2.397 0.711 -2.467 + 6611TIP3 H126142 2.399 0.705 -2.370 + 6611TIP3 H226143 2.396 0.615 -2.490 + 6612TIP3 OH226144 1.981 0.378 -2.184 + 6612TIP3 H126145 1.918 0.323 -2.135 + 6612TIP3 H226146 2.011 0.312 -2.251 + 6613TIP3 OH226147 2.087 0.199 -2.373 + 6613TIP3 H126148 2.082 0.200 -2.470 + 6613TIP3 H226149 2.182 0.187 -2.357 + 6614TIP3 OH226150 3.032 0.440 -2.437 + 6614TIP3 H126151 3.023 0.396 -2.523 + 6614TIP3 H226152 3.021 0.534 -2.464 + 6615TIP3 OH226153 2.059 1.306 -2.260 + 6615TIP3 H126154 2.153 1.323 -2.248 + 6615TIP3 H226155 2.042 1.357 -2.341 + 6616TIP3 OH226156 1.444 0.748 -2.306 + 6616TIP3 H126157 1.539 0.769 -2.288 + 6616TIP3 H226158 1.450 0.671 -2.365 + 6617TIP3 OH226159 1.349 1.259 -1.798 + 6617TIP3 H126160 1.286 1.230 -1.867 + 6617TIP3 H226161 1.341 1.191 -1.732 + 6618TIP3 OH226162 3.145 1.190 -1.332 + 6618TIP3 H126163 3.152 1.202 -1.236 + 6618TIP3 H226164 3.224 1.233 -1.364 + 6619TIP3 OH226165 3.139 1.132 -1.045 + 6619TIP3 H126166 3.070 1.066 -1.069 + 6619TIP3 H226167 3.179 1.094 -0.966 + 6620TIP3 OH226168 3.071 0.578 -2.043 + 6620TIP3 H126169 3.162 0.608 -2.026 + 6620TIP3 H226170 3.061 0.513 -1.971 + 6621TIP3 OH226171 3.117 0.373 -1.846 + 6621TIP3 H126172 3.049 0.317 -1.803 + 6621TIP3 H226173 3.184 0.384 -1.776 + 6622TIP3 OH226174 3.095 0.632 -1.333 + 6622TIP3 H126175 3.154 0.566 -1.375 + 6622TIP3 H226176 3.115 0.713 -1.383 + 6623TIP3 OH226177 2.940 0.921 -1.107 + 6623TIP3 H126178 2.857 0.954 -1.071 + 6623TIP3 H226179 2.908 0.881 -1.191 + 6624TIP3 OH226180 3.144 0.318 -2.189 + 6624TIP3 H126181 3.092 0.347 -2.266 + 6624TIP3 H226182 3.130 0.391 -2.127 + 6625TIP3 OH226183 2.967 0.075 -2.363 + 6625TIP3 H126184 2.996 0.131 -2.436 + 6625TIP3 H226185 2.945 -0.009 -2.408 + 6626TIP3 OH226186 2.908 0.186 -1.766 + 6626TIP3 H126187 2.903 0.090 -1.779 + 6626TIP3 H226188 2.870 0.196 -1.676 + 6627TIP3 OH226189 2.917 -0.191 -2.441 + 6627TIP3 H126190 2.975 -0.242 -2.382 + 6627TIP3 H226191 2.836 -0.245 -2.445 + 6628TIP3 OH226192 2.897 -0.065 -1.948 + 6628TIP3 H126193 2.920 -0.160 -1.940 + 6628TIP3 H226194 2.979 -0.030 -1.987 + 6629TIP3 OH226195 2.917 0.003 -1.395 + 6629TIP3 H126196 3.014 0.011 -1.395 + 6629TIP3 H226197 2.899 0.006 -1.300 + 6630TIP3 OH226198 2.930 0.111 -1.117 + 6630TIP3 H126199 2.845 0.125 -1.074 + 6630TIP3 H226200 2.953 0.200 -1.146 + 6631TIP3 OH226201 2.944 -0.345 -1.949 + 6631TIP3 H126202 2.957 -0.378 -1.859 + 6631TIP3 H226203 2.864 -0.394 -1.977 + 6632TIP3 OH226204 3.141 -0.294 -2.285 + 6632TIP3 H126205 3.173 -0.376 -2.326 + 6632TIP3 H226206 3.223 -0.244 -2.272 + 6633TIP3 OH226207 2.827 1.205 -1.755 + 6633TIP3 H126208 2.877 1.178 -1.834 + 6633TIP3 H226209 2.896 1.242 -1.699 + 6634TIP3 OH226210 1.871 0.981 -1.046 + 6634TIP3 H126211 1.925 0.903 -1.028 + 6634TIP3 H226212 1.932 1.043 -1.088 + 6635TIP3 OH226213 3.020 -0.487 -0.969 + 6635TIP3 H126214 2.935 -0.467 -1.011 + 6635TIP3 H226215 3.033 -0.578 -1.000 + 6636TIP3 OH226216 1.615 1.328 -1.047 + 6636TIP3 H126217 1.541 1.347 -1.108 + 6636TIP3 H226218 1.580 1.262 -0.986 + 6637TIP3 OH226219 1.877 1.247 -1.215 + 6637TIP3 H126220 1.810 1.264 -1.147 + 6637TIP3 H226221 1.866 1.323 -1.274 + 6638TIP3 OH226222 2.317 1.258 -1.268 + 6638TIP3 H126223 2.278 1.304 -1.344 + 6638TIP3 H226224 2.331 1.331 -1.205 + 6639TIP3 OH226225 2.547 1.113 -1.195 + 6639TIP3 H126226 2.464 1.160 -1.211 + 6639TIP3 H226227 2.602 1.181 -1.153 + 6640TIP3 OH226228 2.823 1.283 -1.142 + 6640TIP3 H126229 2.800 1.372 -1.171 + 6640TIP3 H226230 2.823 1.233 -1.225 + 6641TIP3 OH226231 1.773 1.028 -1.552 + 6641TIP3 H126232 1.748 0.952 -1.498 + 6641TIP3 H226233 1.854 1.057 -1.506 + 6642TIP3 OH226234 2.037 1.071 -1.459 + 6642TIP3 H126235 2.050 0.976 -1.478 + 6642TIP3 H226236 2.047 1.071 -1.361 + 6643TIP3 OH226237 2.359 -0.331 -1.533 + 6643TIP3 H126238 2.286 -0.393 -1.512 + 6643TIP3 H226239 2.420 -0.388 -1.583 + 6644TIP3 OH226240 2.856 -0.526 -1.474 + 6644TIP3 H126241 2.934 -0.494 -1.523 + 6644TIP3 H226242 2.782 -0.512 -1.535 + 6645TIP3 OH226243 3.060 -0.427 -1.694 + 6645TIP3 H126244 3.134 -0.472 -1.739 + 6645TIP3 H226245 3.095 -0.337 -1.680 + 6646TIP3 OH226246 1.583 -0.480 -1.775 + 6646TIP3 H126247 1.512 -0.505 -1.834 + 6646TIP3 H226248 1.655 -0.538 -1.804 + 6647TIP3 OH226249 1.459 -0.502 -2.162 + 6647TIP3 H126250 1.520 -0.456 -2.223 + 6647TIP3 H226251 1.423 -0.427 -2.113 + 6648TIP3 OH226252 2.045 -0.498 -1.776 + 6648TIP3 H126253 2.131 -0.456 -1.792 + 6648TIP3 H226254 2.044 -0.500 -1.679 + 6649TIP3 OH226255 2.597 -0.480 -1.640 + 6649TIP3 H126256 2.628 -0.505 -1.728 + 6649TIP3 H226257 2.562 -0.565 -1.607 + 6650TIP3 OH226258 2.711 -0.485 -2.046 + 6650TIP3 H126259 2.627 -0.435 -2.055 + 6650TIP3 H226260 2.677 -0.573 -2.023 + 6651TIP3 OH226261 1.482 1.057 -2.048 + 6651TIP3 H126262 1.422 1.050 -2.125 + 6651TIP3 H226263 1.493 1.152 -2.044 + 6652TIP3 OH226264 1.652 -0.337 -2.324 + 6652TIP3 H126265 1.717 -0.389 -2.374 + 6652TIP3 H226266 1.709 -0.299 -2.254 + 6653TIP3 OH226267 2.165 -0.314 -2.081 + 6653TIP3 H126268 2.188 -0.374 -2.009 + 6653TIP3 H226269 2.172 -0.228 -2.034 + 6654TIP3 OH226270 2.362 1.257 -2.251 + 6654TIP3 H126271 2.460 1.259 -2.256 + 6654TIP3 H226272 2.342 1.193 -2.321 + 6655TIP3 OH226273 3.012 1.160 -1.993 + 6655TIP3 H126274 2.989 1.075 -2.036 + 6655TIP3 H226275 3.009 1.220 -2.069 + 6656TIP3 OH226276 1.638 1.170 -2.383 + 6656TIP3 H126277 1.614 1.200 -2.294 + 6656TIP3 H226278 1.715 1.114 -2.368 + 6657TIP3 OH226279 4.207 0.326 -1.429 + 6657TIP3 H126280 4.288 0.338 -1.375 + 6657TIP3 H226281 4.244 0.305 -1.516 + 6658TIP3 OH226282 3.515 0.311 -1.260 + 6658TIP3 H126283 3.519 0.231 -1.204 + 6658TIP3 H226284 3.595 0.357 -1.233 + 6659TIP3 OH226285 3.583 0.773 -1.409 + 6659TIP3 H126286 3.558 0.682 -1.437 + 6659TIP3 H226287 3.679 0.759 -1.399 + 6660TIP3 OH226288 3.281 0.115 -1.882 + 6660TIP3 H126289 3.236 0.200 -1.870 + 6660TIP3 H226290 3.209 0.060 -1.915 + 6661TIP3 OH226291 3.357 0.358 -1.687 + 6661TIP3 H126292 3.371 0.275 -1.638 + 6661TIP3 H226293 3.439 0.365 -1.737 + 6662TIP3 OH226294 4.117 0.600 -1.367 + 6662TIP3 H126295 4.142 0.521 -1.419 + 6662TIP3 H226296 4.200 0.618 -1.321 + 6663TIP3 OH226297 3.744 -0.165 -1.618 + 6663TIP3 H126298 3.758 -0.080 -1.664 + 6663TIP3 H226299 3.709 -0.218 -1.692 + 6664TIP3 OH226300 3.412 0.109 -1.567 + 6664TIP3 H126301 3.472 0.058 -1.510 + 6664TIP3 H226302 3.418 0.058 -1.650 + 6665TIP3 OH226303 3.950 0.243 -1.619 + 6665TIP3 H126304 4.026 0.191 -1.585 + 6665TIP3 H226305 3.902 0.174 -1.668 + 6666TIP3 OH226306 3.625 -0.284 -1.201 + 6666TIP3 H126307 3.581 -0.238 -1.274 + 6666TIP3 H226308 3.557 -0.276 -1.131 + 6667TIP3 OH226309 3.908 0.508 -1.183 + 6667TIP3 H126310 3.830 0.564 -1.178 + 6667TIP3 H226311 3.975 0.565 -1.225 + 6668TIP3 OH226312 3.583 -0.080 -1.411 + 6668TIP3 H126313 3.649 -0.025 -1.364 + 6668TIP3 H226314 3.641 -0.120 -1.480 + 6669TIP3 OH226315 3.657 0.682 -1.100 + 6669TIP3 H126316 3.682 0.770 -1.133 + 6669TIP3 H226317 3.615 0.700 -1.015 + 6670TIP3 OH226318 3.348 0.660 -2.030 + 6670TIP3 H126319 3.326 0.710 -2.111 + 6670TIP3 H226320 3.364 0.729 -1.963 + 6671TIP3 OH226321 4.044 -0.540 -1.487 + 6671TIP3 H126322 4.016 -0.634 -1.490 + 6671TIP3 H226323 3.964 -0.497 -1.452 + 6672TIP3 OH226324 4.269 0.346 -2.024 + 6672TIP3 H126325 4.200 0.412 -2.037 + 6672TIP3 H226326 4.328 0.364 -2.097 + 6673TIP3 OH226327 4.291 0.194 -2.308 + 6673TIP3 H126328 4.361 0.184 -2.242 + 6673TIP3 H226329 4.293 0.111 -2.356 + 6674TIP3 OH226330 3.759 0.433 -1.731 + 6674TIP3 H126331 3.728 0.387 -1.811 + 6674TIP3 H226332 3.822 0.368 -1.694 + 6675TIP3 OH226333 3.895 0.768 -1.452 + 6675TIP3 H126334 3.888 0.730 -1.541 + 6675TIP3 H226335 3.977 0.725 -1.421 + 6676TIP3 OH226336 3.816 0.321 -1.382 + 6676TIP3 H126337 3.876 0.313 -1.458 + 6676TIP3 H226338 3.866 0.380 -1.322 + 6677TIP3 OH226339 3.905 0.755 -0.901 + 6677TIP3 H126340 3.854 0.814 -0.844 + 6677TIP3 H226341 3.840 0.724 -0.964 + 6678TIP3 OH226342 3.579 0.375 -0.966 + 6678TIP3 H126343 3.576 0.444 -0.899 + 6678TIP3 H226344 3.490 0.377 -1.004 + 6679TIP3 OH226345 4.251 0.958 -1.813 + 6679TIP3 H126346 4.299 1.005 -1.743 + 6679TIP3 H226347 4.199 1.029 -1.853 + 6680TIP3 OH226348 3.694 0.950 -0.816 + 6680TIP3 H126349 3.696 0.971 -0.911 + 6680TIP3 H226350 3.600 0.948 -0.794 + 6681TIP3 OH226351 3.650 0.309 -1.977 + 6681TIP3 H126352 3.628 0.383 -2.035 + 6681TIP3 H226353 3.585 0.242 -2.003 + 6682TIP3 OH226354 3.261 0.867 -1.416 + 6682TIP3 H126355 3.354 0.840 -1.410 + 6682TIP3 H226356 3.251 0.937 -1.350 + 6683TIP3 OH226357 4.172 0.855 -0.955 + 6683TIP3 H126358 4.182 0.939 -0.907 + 6683TIP3 H226359 4.085 0.822 -0.925 + 6684TIP3 OH226360 4.180 1.235 -1.960 + 6684TIP3 H126361 4.206 1.238 -2.053 + 6684TIP3 H226362 4.208 1.320 -1.924 + 6685TIP3 OH226363 3.572 1.149 -1.793 + 6685TIP3 H126364 3.589 1.102 -1.709 + 6685TIP3 H226365 3.491 1.105 -1.823 + 6686TIP3 OH226366 3.797 -0.421 -1.405 + 6686TIP3 H126367 3.714 -0.431 -1.455 + 6686TIP3 H226368 3.772 -0.350 -1.344 + 6687TIP3 OH226369 4.232 -0.487 -0.977 + 6687TIP3 H126370 4.244 -0.561 -0.915 + 6687TIP3 H226371 4.141 -0.504 -1.008 + 6688TIP3 OH226372 4.228 -0.204 -2.315 + 6688TIP3 H126373 4.179 -0.218 -2.232 + 6688TIP3 H226374 4.196 -0.280 -2.365 + 6689TIP3 OH226375 3.780 0.057 -1.263 + 6689TIP3 H126376 3.719 0.064 -1.188 + 6689TIP3 H226377 3.785 0.148 -1.297 + 6690TIP3 OH226378 3.774 0.065 -1.775 + 6690TIP3 H126379 3.678 0.053 -1.790 + 6690TIP3 H226380 3.809 0.043 -1.863 + 6691TIP3 OH226381 4.281 0.115 -1.827 + 6691TIP3 H126382 4.267 0.209 -1.848 + 6691TIP3 H226383 4.371 0.113 -1.794 + 6692TIP3 OH226384 4.249 0.145 -0.744 + 6692TIP3 H126385 4.195 0.065 -0.728 + 6692TIP3 H226386 4.338 0.104 -0.743 + 6693TIP3 OH226387 3.521 0.072 -1.080 + 6693TIP3 H126388 3.543 0.098 -0.990 + 6693TIP3 H226389 3.480 -0.016 -1.065 + 6694TIP3 OH226390 3.863 -0.163 -2.422 + 6694TIP3 H126391 3.825 -0.199 -2.339 + 6694TIP3 H226392 3.785 -0.155 -2.478 + 6695TIP3 OH226393 3.204 -0.174 -1.719 + 6695TIP3 H126394 3.260 -0.182 -1.639 + 6695TIP3 H226395 3.252 -0.224 -1.786 + 6696TIP3 OH226396 3.358 -0.138 -2.145 + 6696TIP3 H126397 3.414 -0.089 -2.209 + 6696TIP3 H226398 3.290 -0.072 -2.125 + 6697TIP3 OH226399 4.344 0.202 -1.138 + 6697TIP3 H126400 4.377 0.136 -1.204 + 6697TIP3 H226401 4.271 0.151 -1.099 + 6698TIP3 OH226402 4.049 -0.192 -1.671 + 6698TIP3 H126403 3.954 -0.190 -1.647 + 6698TIP3 H226404 4.089 -0.182 -1.584 + 6699TIP3 OH226405 3.511 -0.053 -1.806 + 6699TIP3 H126406 3.427 -0.029 -1.849 + 6699TIP3 H226407 3.538 -0.134 -1.852 + 6700TIP3 OH226408 3.873 -0.023 -2.037 + 6700TIP3 H126409 3.969 -0.011 -2.029 + 6700TIP3 H226410 3.846 0.040 -2.106 + 6701TIP3 OH226411 3.720 0.107 -2.259 + 6701TIP3 H126412 3.660 0.075 -2.328 + 6701TIP3 H226413 3.803 0.116 -2.309 + 6702TIP3 OH226414 3.530 0.598 -0.759 + 6702TIP3 H126415 3.617 0.598 -0.714 + 6702TIP3 H226416 3.475 0.580 -0.682 + 6703TIP3 OH226417 4.141 0.045 -1.527 + 6703TIP3 H126418 4.215 0.004 -1.574 + 6703TIP3 H226419 4.161 0.024 -1.435 + 6704TIP3 OH226420 3.683 -0.282 -1.876 + 6704TIP3 H126421 3.626 -0.358 -1.856 + 6704TIP3 H226422 3.766 -0.324 -1.903 + 6705TIP3 OH226423 4.051 -0.087 -1.261 + 6705TIP3 H126424 3.979 -0.023 -1.274 + 6705TIP3 H226425 4.101 -0.047 -1.188 + 6706TIP3 OH226426 4.073 0.547 -2.071 + 6706TIP3 H126427 3.995 0.500 -2.107 + 6706TIP3 H226428 4.050 0.557 -1.976 + 6707TIP3 OH226429 4.192 0.548 -0.950 + 6707TIP3 H126430 4.194 0.532 -0.856 + 6707TIP3 H226431 4.217 0.641 -0.959 + 6708TIP3 OH226432 3.580 0.506 -1.489 + 6708TIP3 H126433 3.633 0.489 -1.569 + 6708TIP3 H226434 3.582 0.419 -1.446 + 6709TIP3 OH226435 4.287 0.691 -2.177 + 6709TIP3 H126436 4.259 0.779 -2.145 + 6709TIP3 H226437 4.214 0.636 -2.143 + 6710TIP3 OH226438 4.002 0.280 -0.764 + 6710TIP3 H126439 3.966 0.247 -0.848 + 6710TIP3 H226440 4.095 0.252 -0.772 + 6711TIP3 OH226441 3.814 0.830 -1.764 + 6711TIP3 H126442 3.858 0.915 -1.779 + 6711TIP3 H226443 3.724 0.849 -1.792 + 6712TIP3 OH226444 3.414 0.310 -2.308 + 6712TIP3 H126445 3.473 0.376 -2.266 + 6712TIP3 H226446 3.327 0.335 -2.270 + 6713TIP3 OH226447 3.994 0.598 -1.808 + 6713TIP3 H126448 3.966 0.689 -1.790 + 6713TIP3 H226449 3.925 0.547 -1.763 + 6714TIP3 OH226450 4.019 1.027 -1.165 + 6714TIP3 H126451 4.077 1.099 -1.198 + 6714TIP3 H226452 4.084 0.974 -1.115 + 6715TIP3 OH226453 3.859 1.119 -1.847 + 6715TIP3 H126454 3.764 1.136 -1.837 + 6715TIP3 H226455 3.898 1.205 -1.822 + 6716TIP3 OH226456 3.430 -0.203 -1.005 + 6716TIP3 H126457 3.337 -0.176 -1.021 + 6716TIP3 H226458 3.417 -0.291 -0.965 + 6717TIP3 OH226459 3.410 0.906 -1.077 + 6717TIP3 H126460 3.458 0.877 -1.156 + 6717TIP3 H226461 3.435 1.000 -1.073 + 6718TIP3 OH226462 3.994 0.837 -2.464 + 6718TIP3 H126463 4.029 0.760 -2.511 + 6718TIP3 H226464 3.957 0.794 -2.385 + 6719TIP3 OH226465 3.885 0.781 -2.188 + 6719TIP3 H126466 3.934 0.729 -2.122 + 6719TIP3 H226467 3.899 0.873 -2.157 + 6720TIP3 OH226468 3.565 0.530 -2.155 + 6720TIP3 H126469 3.493 0.568 -2.099 + 6720TIP3 H226470 3.614 0.611 -2.179 + 6721TIP3 OH226471 4.335 -0.180 -1.093 + 6721TIP3 H126472 4.387 -0.258 -1.071 + 6721TIP3 H226473 4.275 -0.215 -1.161 + 6722TIP3 OH226474 4.167 0.947 -2.137 + 6722TIP3 H126475 4.089 0.999 -2.112 + 6722TIP3 H226476 4.210 1.006 -2.200 + 6723TIP3 OH226477 4.137 -0.087 -1.930 + 6723TIP3 H126478 4.201 -0.019 -1.899 + 6723TIP3 H226479 4.101 -0.112 -1.844 + 6724TIP3 OH226480 4.168 0.013 -1.012 + 6724TIP3 H126481 4.186 0.058 -0.928 + 6724TIP3 H226482 4.234 -0.059 -1.013 + 6725TIP3 OH226483 4.190 -0.385 -1.806 + 6725TIP3 H126484 4.167 -0.302 -1.759 + 6725TIP3 H226485 4.268 -0.357 -1.860 + 6726TIP3 OH226486 3.893 1.055 -2.130 + 6726TIP3 H126487 3.891 1.137 -2.182 + 6726TIP3 H226488 3.881 1.088 -2.039 + 6727TIP3 OH226489 3.770 -0.275 -2.188 + 6727TIP3 H126490 3.769 -0.204 -2.121 + 6727TIP3 H226491 3.848 -0.326 -2.159 + 6728TIP3 OH226492 3.611 0.813 -2.276 + 6728TIP3 H126493 3.685 0.860 -2.234 + 6728TIP3 H226494 3.661 0.760 -2.341 + 6729TIP3 OH226495 3.426 0.031 -2.365 + 6729TIP3 H126496 3.435 0.125 -2.341 + 6729TIP3 H226497 3.338 0.028 -2.403 + 6730TIP3 OH226498 3.517 -0.466 -1.485 + 6730TIP3 H126499 3.497 -0.471 -1.580 + 6730TIP3 H226500 3.484 -0.552 -1.451 + 6731TIP3 OH226501 3.406 0.883 -1.856 + 6731TIP3 H126502 3.327 0.933 -1.834 + 6731TIP3 H226503 3.443 0.934 -1.930 + 6732TIP3 OH226504 3.349 1.131 -0.752 + 6732TIP3 H126505 3.406 1.136 -0.673 + 6732TIP3 H226506 3.279 1.073 -0.722 + 6733TIP3 OH226507 3.817 1.084 -0.568 + 6733TIP3 H126508 3.880 1.016 -0.539 + 6733TIP3 H226509 3.791 1.048 -0.654 + 6734TIP3 OH226510 4.232 1.003 -2.434 + 6734TIP3 H126511 4.148 0.952 -2.430 + 6734TIP3 H226512 4.294 0.928 -2.443 + 6735TIP3 OH226513 3.763 0.579 -2.429 + 6735TIP3 H126514 3.777 0.519 -2.354 + 6735TIP3 H226515 3.849 0.573 -2.474 + 6736TIP3 OH226516 4.003 0.558 -0.697 + 6736TIP3 H126517 3.985 0.586 -0.788 + 6736TIP3 H226518 4.018 0.462 -0.708 + 6737TIP3 OH226519 4.262 0.711 -2.474 + 6737TIP3 H126520 4.276 0.720 -2.378 + 6737TIP3 H226521 4.242 0.616 -2.481 + 6738TIP3 OH226522 3.870 0.385 -2.198 + 6738TIP3 H126523 3.808 0.336 -2.142 + 6738TIP3 H226524 3.901 0.315 -2.258 + 6739TIP3 OH226525 3.796 0.168 -0.964 + 6739TIP3 H126526 3.736 0.243 -0.952 + 6739TIP3 H226527 3.854 0.198 -1.036 + 6740TIP3 OH226528 3.980 0.187 -2.366 + 6740TIP3 H126529 3.969 0.191 -2.463 + 6740TIP3 H226530 4.075 0.199 -2.356 + 6741TIP3 OH226531 4.282 0.413 -0.607 + 6741TIP3 H126532 4.359 0.382 -0.655 + 6741TIP3 H226533 4.266 0.337 -0.549 + 6742TIP3 OH226534 3.860 -0.105 -0.852 + 6742TIP3 H126535 3.859 -0.172 -0.923 + 6742TIP3 H226536 3.837 -0.024 -0.902 + 6743TIP3 OH226537 3.886 -0.261 -1.110 + 6743TIP3 H126538 3.935 -0.205 -1.175 + 6743TIP3 H226539 3.795 -0.259 -1.145 + 6744TIP3 OH226540 4.057 0.281 -1.086 + 6744TIP3 H126541 4.135 0.279 -1.144 + 6744TIP3 H226542 4.031 0.374 -1.093 + 6745TIP3 OH226543 3.663 0.079 -0.667 + 6745TIP3 H126544 3.609 -0.001 -0.685 + 6745TIP3 H226545 3.743 0.059 -0.718 + 6746TIP3 OH226546 3.970 -0.524 -1.075 + 6746TIP3 H126547 3.946 -0.430 -1.092 + 6746TIP3 H226548 3.905 -0.570 -1.130 + 6747TIP3 OH226549 4.102 -0.079 -0.701 + 6747TIP3 H126550 4.062 -0.105 -0.616 + 6747TIP3 H226551 4.027 -0.100 -0.761 + 6748TIP3 OH226552 3.554 -0.178 -0.689 + 6748TIP3 H126553 3.526 -0.230 -0.766 + 6748TIP3 H226554 3.489 -0.207 -0.623 + 6749TIP3 OH226555 3.945 -0.579 -0.792 + 6749TIP3 H126556 4.008 -0.653 -0.792 + 6749TIP3 H226557 3.938 -0.562 -0.888 + 6750TIP3 OH226558 4.035 -0.397 -0.598 + 6750TIP3 H126559 4.008 -0.453 -0.674 + 6750TIP3 H226560 3.971 -0.325 -0.603 + 6751TIP3 OH226561 3.956 1.308 -2.259 + 6751TIP3 H126562 4.052 1.316 -2.251 + 6751TIP3 H226563 3.941 1.357 -2.340 + 6752TIP3 OH226564 3.334 0.753 -2.309 + 6752TIP3 H126565 3.430 0.769 -2.293 + 6752TIP3 H226566 3.336 0.672 -2.364 + 6753TIP3 OH226567 3.235 1.269 -1.833 + 6753TIP3 H126568 3.162 1.233 -1.887 + 6753TIP3 H226569 3.244 1.201 -1.764 + 6754TIP3 OH226570 3.273 1.074 -1.636 + 6754TIP3 H126571 3.242 0.986 -1.606 + 6754TIP3 H226572 3.305 1.108 -1.551 + 6755TIP3 OH226573 3.270 0.398 -1.383 + 6755TIP3 H126574 3.292 0.396 -1.477 + 6755TIP3 H226575 3.355 0.373 -1.341 + 6756TIP3 OH226576 3.347 -0.219 -1.473 + 6756TIP3 H126577 3.387 -0.308 -1.464 + 6756TIP3 H226578 3.420 -0.163 -1.440 + 6757TIP3 OH226579 3.200 0.066 -1.354 + 6757TIP3 H126580 3.256 0.042 -1.429 + 6757TIP3 H226581 3.235 0.153 -1.331 + 6758TIP3 OH226582 3.253 -0.325 -1.966 + 6758TIP3 H126583 3.157 -0.319 -1.983 + 6758TIP3 H226584 3.291 -0.262 -2.030 + 6759TIP3 OH226585 3.255 -0.431 -1.147 + 6759TIP3 H126586 3.187 -0.457 -1.082 + 6759TIP3 H226587 3.200 -0.392 -1.217 + 6760TIP3 OH226588 3.737 0.972 -1.109 + 6760TIP3 H126589 3.716 1.060 -1.146 + 6760TIP3 H226590 3.833 0.972 -1.125 + 6761TIP3 OH226591 4.219 1.137 -0.823 + 6761TIP3 H126592 4.205 1.099 -0.734 + 6761TIP3 H226593 4.314 1.157 -0.818 + 6762TIP3 OH226594 3.466 1.253 -1.084 + 6762TIP3 H126595 3.417 1.326 -1.127 + 6762TIP3 H226596 3.445 1.274 -0.992 + 6763TIP3 OH226597 3.723 1.238 -1.227 + 6763TIP3 H126598 3.646 1.273 -1.179 + 6763TIP3 H226599 3.739 1.309 -1.293 + 6764TIP3 OH226600 4.192 1.228 -1.266 + 6764TIP3 H126601 4.181 1.273 -1.351 + 6764TIP3 H226602 4.263 1.280 -1.225 + 6765TIP3 OH226603 3.434 1.141 -1.389 + 6765TIP3 H126604 3.454 1.120 -1.297 + 6765TIP3 H226605 3.512 1.105 -1.436 + 6766TIP3 OH226606 3.636 1.025 -1.539 + 6766TIP3 H126607 3.625 0.930 -1.518 + 6766TIP3 H226608 3.729 1.040 -1.512 + 6767TIP3 OH226609 3.909 1.070 -1.454 + 6767TIP3 H126610 3.935 0.979 -1.476 + 6767TIP3 H226611 3.923 1.069 -1.358 + 6768TIP3 OH226612 4.265 -0.371 -1.522 + 6768TIP3 H126613 4.182 -0.421 -1.510 + 6768TIP3 H226614 4.299 -0.411 -1.602 + 6769TIP3 OH226615 3.482 -0.469 -1.770 + 6769TIP3 H126616 3.395 -0.485 -1.812 + 6769TIP3 H226617 3.523 -0.557 -1.781 + 6770TIP3 OH226618 3.358 -0.521 -2.181 + 6770TIP3 H126619 3.411 -0.455 -2.230 + 6770TIP3 H226620 3.322 -0.467 -2.108 + 6771TIP3 OH226621 3.929 -0.483 -1.778 + 6771TIP3 H126622 4.023 -0.458 -1.791 + 6771TIP3 H226623 3.928 -0.498 -1.683 + 6772TIP3 OH226624 3.381 1.074 -2.064 + 6772TIP3 H126625 3.316 1.062 -2.135 + 6772TIP3 H226626 3.378 1.171 -2.054 + 6773TIP3 OH226627 3.533 -0.338 -2.337 + 6773TIP3 H126628 3.594 -0.395 -2.388 + 6773TIP3 H226629 3.593 -0.305 -2.267 + 6774TIP3 OH226630 4.064 -0.316 -2.082 + 6774TIP3 H126631 4.071 -0.384 -2.013 + 6774TIP3 H226632 4.060 -0.234 -2.030 + 6775TIP3 OH226633 4.263 1.240 -2.255 + 6775TIP3 H126634 4.351 1.277 -2.271 + 6775TIP3 H226635 4.250 1.180 -2.331 + 6776TIP3 OH226636 3.460 -0.445 -0.818 + 6776TIP3 H126637 3.412 -0.522 -0.781 + 6776TIP3 H226638 3.549 -0.458 -0.783 + 6777TIP3 OH226639 3.705 -0.506 -0.636 + 6777TIP3 H126640 3.784 -0.542 -0.680 + 6777TIP3 H226641 3.661 -0.586 -0.604 + 6778TIP3 OH226642 3.525 1.173 -2.384 + 6778TIP3 H126643 3.500 1.196 -2.293 + 6778TIP3 H226644 3.599 1.111 -2.370 + 6779TIP3 OH226645 -3.158 2.293 -1.743 + 6779TIP3 H126646 -3.163 2.389 -1.735 + 6779TIP3 H226647 -3.237 2.274 -1.797 + 6780TIP3 OH226648 -3.269 2.234 -1.434 + 6780TIP3 H126649 -3.275 2.178 -1.355 + 6780TIP3 H226650 -3.301 2.173 -1.503 + 6781TIP3 OH226651 -4.025 2.192 -1.273 + 6781TIP3 H126652 -4.034 2.120 -1.208 + 6781TIP3 H226653 -3.961 2.250 -1.229 + 6782TIP3 OH226654 -2.898 2.503 -1.599 + 6782TIP3 H126655 -2.948 2.437 -1.550 + 6782TIP3 H226656 -2.891 2.575 -1.535 + 6783TIP3 OH226657 -3.959 2.656 -1.421 + 6783TIP3 H126658 -3.988 2.566 -1.445 + 6783TIP3 H226659 -3.866 2.639 -1.399 + 6784TIP3 OH226660 -4.174 2.102 -1.944 + 6784TIP3 H126661 -4.219 2.166 -1.886 + 6784TIP3 H226662 -4.218 2.021 -1.913 + 6785TIP3 OH226663 -4.212 2.241 -1.698 + 6785TIP3 H126664 -4.188 2.169 -1.637 + 6785TIP3 H226665 -4.127 2.273 -1.728 + 6786TIP3 OH226666 -3.201 3.043 -1.548 + 6786TIP3 H126667 -3.141 2.972 -1.576 + 6786TIP3 H226668 -3.230 3.013 -1.461 + 6787TIP3 OH226669 -3.425 2.485 -1.378 + 6787TIP3 H126670 -3.394 2.414 -1.437 + 6787TIP3 H226671 -3.344 2.500 -1.326 + 6788TIP3 OH226672 -2.561 1.629 -1.313 + 6788TIP3 H126673 -2.525 1.663 -1.230 + 6788TIP3 H226674 -2.493 1.658 -1.376 + 6789TIP3 OH226675 -3.094 1.920 -1.327 + 6789TIP3 H126676 -3.083 1.823 -1.319 + 6789TIP3 H226677 -3.107 1.930 -1.423 + 6790TIP3 OH226678 -3.798 1.720 -1.620 + 6790TIP3 H126679 -3.786 1.806 -1.666 + 6790TIP3 H226680 -3.834 1.667 -1.694 + 6791TIP3 OH226681 -3.014 1.737 -1.788 + 6791TIP3 H126682 -2.957 1.693 -1.721 + 6791TIP3 H226683 -2.948 1.781 -1.842 + 6792TIP3 OH226684 -4.133 2.000 -1.565 + 6792TIP3 H126685 -4.078 1.952 -1.502 + 6792TIP3 H226686 -4.125 1.943 -1.643 + 6793TIP3 OH226687 -3.591 2.131 -1.623 + 6793TIP3 H126688 -3.522 2.075 -1.583 + 6793TIP3 H226689 -3.643 2.065 -1.672 + 6794TIP3 OH226690 -2.464 1.791 -1.068 + 6794TIP3 H126691 -2.542 1.844 -1.088 + 6794TIP3 H226692 -2.481 1.765 -0.976 + 6795TIP3 OH226693 -3.917 1.603 -1.203 + 6795TIP3 H126694 -3.964 1.645 -1.276 + 6795TIP3 H226695 -3.980 1.616 -1.130 + 6796TIP3 OH226696 -3.168 2.576 -1.862 + 6796TIP3 H126697 -3.200 2.552 -1.949 + 6796TIP3 H226698 -3.215 2.660 -1.845 + 6797TIP3 OH226699 -3.625 2.386 -1.190 + 6797TIP3 H126700 -3.699 2.445 -1.164 + 6797TIP3 H226701 -3.564 2.449 -1.235 + 6798TIP3 OH226702 -2.830 1.661 -1.585 + 6798TIP3 H126703 -2.871 1.600 -1.522 + 6798TIP3 H226704 -2.780 1.720 -1.525 + 6799TIP3 OH226705 -3.957 1.808 -1.413 + 6799TIP3 H126706 -3.893 1.864 -1.365 + 6799TIP3 H226707 -3.899 1.769 -1.482 + 6800TIP3 OH226708 -3.827 2.573 -1.117 + 6800TIP3 H126709 -3.830 2.665 -1.149 + 6800TIP3 H226710 -3.916 2.567 -1.077 + 6801TIP3 OH226711 -4.184 2.535 -2.026 + 6801TIP3 H126712 -4.263 2.556 -2.079 + 6801TIP3 H226713 -4.189 2.600 -1.953 + 6802TIP3 OH226714 -2.842 2.684 -1.356 + 6802TIP3 H126715 -2.939 2.693 -1.347 + 6802TIP3 H226716 -2.820 2.773 -1.389 + 6803TIP3 OH226717 -2.815 1.582 -1.197 + 6803TIP3 H126718 -2.890 1.620 -1.247 + 6803TIP3 H226719 -2.741 1.595 -1.259 + 6804TIP3 OH226720 -3.505 1.348 -1.494 + 6804TIP3 H126721 -3.527 1.253 -1.499 + 6804TIP3 H226722 -3.588 1.385 -1.456 + 6805TIP3 OH226723 -3.016 2.880 -1.692 + 6805TIP3 H126724 -2.968 2.805 -1.730 + 6805TIP3 H226725 -2.953 2.953 -1.707 + 6806TIP3 OH226726 -2.873 2.667 -1.833 + 6806TIP3 H126727 -2.925 2.625 -1.904 + 6806TIP3 H226728 -2.883 2.602 -1.761 + 6807TIP3 OH226729 -2.719 2.551 -0.984 + 6807TIP3 H126730 -2.734 2.489 -1.057 + 6807TIP3 H226731 -2.715 2.638 -1.029 + 6808TIP3 OH226732 -3.296 2.242 -2.015 + 6808TIP3 H126733 -3.362 2.303 -2.052 + 6808TIP3 H226734 -3.225 2.247 -2.081 + 6809TIP3 OH226735 -3.267 2.061 -2.309 + 6809TIP3 H126736 -3.197 2.093 -2.249 + 6809TIP3 H226737 -3.215 2.003 -2.368 + 6810TIP3 OH226738 -2.525 2.186 -1.209 + 6810TIP3 H126739 -2.608 2.236 -1.202 + 6810TIP3 H226740 -2.504 2.193 -1.303 + 6811TIP3 OH226741 -2.943 2.243 -1.908 + 6811TIP3 H126742 -3.013 2.265 -1.842 + 6811TIP3 H226743 -2.887 2.183 -1.855 + 6812TIP3 OH226744 -2.957 2.098 -1.025 + 6812TIP3 H126745 -2.957 2.179 -0.972 + 6812TIP3 H226746 -3.027 2.122 -1.089 + 6813TIP3 OH226747 -3.781 2.321 -1.733 + 6813TIP3 H126748 -3.816 2.276 -1.812 + 6813TIP3 H226749 -3.719 2.255 -1.698 + 6814TIP3 OH226750 -3.647 2.660 -1.457 + 6814TIP3 H126751 -3.659 2.622 -1.544 + 6814TIP3 H226752 -3.568 2.613 -1.425 + 6815TIP3 OH226753 -3.726 2.201 -1.383 + 6815TIP3 H126754 -3.668 2.206 -1.461 + 6815TIP3 H226755 -3.687 2.268 -1.323 + 6816TIP3 OH226756 -3.121 2.747 -1.322 + 6816TIP3 H126757 -3.129 2.819 -1.257 + 6816TIP3 H226758 -3.154 2.670 -1.275 + 6817TIP3 OH226759 -3.642 2.632 -0.898 + 6817TIP3 H126760 -3.694 2.698 -0.849 + 6817TIP3 H226761 -3.706 2.605 -0.967 + 6818TIP3 OH226762 -3.049 2.187 -2.162 + 6818TIP3 H126763 -3.002 2.215 -2.081 + 6818TIP3 H226764 -2.999 2.238 -2.231 + 6819TIP3 OH226765 -3.956 2.266 -0.983 + 6819TIP3 H126766 -3.948 2.327 -0.907 + 6819TIP3 H226767 -4.053 2.262 -0.994 + 6820TIP3 OH226768 -3.300 2.847 -1.806 + 6820TIP3 H126769 -3.259 2.879 -1.724 + 6820TIP3 H226770 -3.352 2.924 -1.835 + 6821TIP3 OH226771 -3.835 2.846 -0.814 + 6821TIP3 H126772 -3.844 2.853 -0.911 + 6821TIP3 H226773 -3.927 2.830 -0.785 + 6822TIP3 OH226774 -2.705 1.362 -2.214 + 6822TIP3 H126775 -2.793 1.370 -2.172 + 6822TIP3 H226776 -2.671 1.452 -2.206 + 6823TIP3 OH226777 -3.891 2.191 -1.980 + 6823TIP3 H126778 -3.918 2.268 -2.032 + 6823TIP3 H226779 -3.971 2.135 -1.987 + 6824TIP3 OH226780 -2.567 2.774 -2.356 + 6824TIP3 H126781 -2.552 2.868 -2.336 + 6824TIP3 H226782 -2.480 2.735 -2.337 + 6825TIP3 OH226783 -4.264 2.474 -1.127 + 6825TIP3 H126784 -4.300 2.447 -1.214 + 6825TIP3 H226785 -4.306 2.407 -1.070 + 6826TIP3 OH226786 -4.284 2.758 -1.429 + 6826TIP3 H126787 -4.201 2.711 -1.410 + 6826TIP3 H226788 -4.300 2.805 -1.346 + 6827TIP3 OH226789 -2.443 2.814 -0.833 + 6827TIP3 H126790 -2.455 2.719 -0.847 + 6827TIP3 H226791 -2.534 2.841 -0.805 + 6828TIP3 OH226792 -3.378 2.737 -0.954 + 6828TIP3 H126793 -3.370 2.819 -0.902 + 6828TIP3 H226794 -3.468 2.708 -0.932 + 6829TIP3 OH226795 -3.348 3.119 -1.957 + 6829TIP3 H126796 -3.349 3.129 -2.054 + 6829TIP3 H226797 -3.344 3.211 -1.926 + 6830TIP3 OH226798 -3.976 3.031 -1.794 + 6830TIP3 H126799 -3.953 2.990 -1.708 + 6830TIP3 H226800 -4.056 2.980 -1.814 + 6831TIP3 OH226801 -3.019 3.061 -2.239 + 6831TIP3 H126802 -2.961 2.996 -2.283 + 6831TIP3 H226803 -3.024 3.023 -2.148 + 6832TIP3 OH226804 -3.080 3.003 -1.958 + 6832TIP3 H126805 -3.175 3.019 -1.945 + 6832TIP3 H226806 -3.066 2.931 -1.894 + 6833TIP3 OH226807 -2.771 1.954 -0.788 + 6833TIP3 H126808 -2.815 1.987 -0.867 + 6833TIP3 H226809 -2.755 1.860 -0.813 + 6834TIP3 OH226810 -4.071 2.615 -0.979 + 6834TIP3 H126811 -4.043 2.559 -0.904 + 6834TIP3 H226812 -4.146 2.565 -1.017 + 6835TIP3 OH226813 -3.748 1.465 -1.404 + 6835TIP3 H126814 -3.830 1.453 -1.454 + 6835TIP3 H226815 -3.775 1.535 -1.343 + 6836TIP3 OH226816 -3.308 1.420 -1.036 + 6836TIP3 H126817 -3.257 1.365 -0.973 + 6836TIP3 H226818 -3.399 1.386 -1.025 + 6837TIP3 OH226819 -2.990 1.796 -0.987 + 6837TIP3 H126820 -3.050 1.779 -0.912 + 6837TIP3 H226821 -2.998 1.892 -1.001 + 6838TIP3 OH226822 -2.893 2.293 -2.362 + 6838TIP3 H126823 -2.914 2.277 -2.455 + 6838TIP3 H226824 -2.800 2.320 -2.368 + 6839TIP3 OH226825 -3.330 1.672 -2.312 + 6839TIP3 H126826 -3.379 1.658 -2.229 + 6839TIP3 H226827 -3.370 1.604 -2.368 + 6840TIP3 OH226828 -3.759 1.943 -1.261 + 6840TIP3 H126829 -3.823 1.951 -1.188 + 6840TIP3 H226830 -3.757 2.034 -1.298 + 6841TIP3 OH226831 -3.769 1.949 -1.775 + 6841TIP3 H126832 -3.865 1.944 -1.792 + 6841TIP3 H226833 -3.735 1.931 -1.864 + 6842TIP3 OH226834 -3.207 2.007 -1.895 + 6842TIP3 H126835 -3.249 2.089 -1.930 + 6842TIP3 H226836 -3.139 1.990 -1.963 + 6843TIP3 OH226837 -3.282 2.023 -0.757 + 6843TIP3 H126838 -3.338 1.949 -0.724 + 6843TIP3 H226839 -3.197 2.003 -0.715 + 6844TIP3 OH226840 -3.117 1.947 -1.619 + 6844TIP3 H126841 -3.150 2.003 -1.692 + 6844TIP3 H226842 -3.099 1.865 -1.669 + 6845TIP3 OH226843 -4.017 1.956 -1.081 + 6845TIP3 H126844 -4.001 1.996 -0.994 + 6845TIP3 H226845 -4.054 1.869 -1.055 + 6846TIP3 OH226846 -3.687 1.718 -2.420 + 6846TIP3 H126847 -3.723 1.681 -2.337 + 6846TIP3 H226848 -3.766 1.731 -2.473 + 6847TIP3 OH226849 -4.312 1.711 -1.720 + 6847TIP3 H126850 -4.314 1.697 -1.624 + 6847TIP3 H226851 -4.273 1.629 -1.752 + 6848TIP3 OH226852 -4.214 1.776 -2.125 + 6848TIP3 H126853 -4.150 1.793 -2.197 + 6848TIP3 H226854 -4.298 1.791 -2.171 + 6849TIP3 OH226855 -3.206 2.113 -1.170 + 6849TIP3 H126856 -3.166 2.040 -1.223 + 6849TIP3 H226857 -3.247 2.065 -1.097 + 6850TIP3 OH226858 -3.490 1.710 -1.670 + 6850TIP3 H126859 -3.585 1.704 -1.648 + 6850TIP3 H226860 -3.449 1.687 -1.585 + 6851TIP3 OH226861 -4.037 1.835 -1.811 + 6851TIP3 H126862 -4.127 1.833 -1.846 + 6851TIP3 H226863 -4.001 1.751 -1.845 + 6852TIP3 OH226864 -3.671 1.862 -2.037 + 6852TIP3 H126865 -3.575 1.872 -2.030 + 6852TIP3 H226866 -3.697 1.926 -2.106 + 6853TIP3 OH226867 -3.051 1.622 -1.369 + 6853TIP3 H126868 -3.114 1.622 -1.294 + 6853TIP3 H226869 -3.108 1.587 -1.439 + 6854TIP3 OH226870 -3.825 1.990 -2.260 + 6854TIP3 H126871 -3.883 1.958 -2.330 + 6854TIP3 H226872 -3.743 2.009 -2.309 + 6855TIP3 OH226873 -2.750 3.199 -0.704 + 6855TIP3 H126874 -2.729 3.246 -0.786 + 6855TIP3 H226875 -2.682 3.232 -0.644 + 6856TIP3 OH226876 -3.952 2.462 -0.761 + 6856TIP3 H126877 -3.891 2.467 -0.684 + 6856TIP3 H226878 -4.038 2.471 -0.714 + 6857TIP3 OH226879 -3.387 1.965 -1.487 + 6857TIP3 H126880 -3.318 1.916 -1.535 + 6857TIP3 H226881 -3.407 1.903 -1.414 + 6858TIP3 OH226882 -3.874 1.599 -1.866 + 6858TIP3 H126883 -3.918 1.513 -1.859 + 6858TIP3 H226884 -3.790 1.575 -1.909 + 6859TIP3 OH226885 -3.489 1.812 -1.268 + 6859TIP3 H126886 -3.570 1.865 -1.263 + 6859TIP3 H226887 -3.444 1.832 -1.183 + 6860TIP3 OH226888 -3.479 2.448 -2.075 + 6860TIP3 H126889 -3.555 2.398 -2.110 + 6860TIP3 H226890 -3.498 2.452 -1.979 + 6861TIP3 OH226891 -2.736 2.371 -1.223 + 6861TIP3 H126892 -2.723 2.438 -1.292 + 6861TIP3 H226893 -2.829 2.347 -1.242 + 6862TIP3 OH226894 -3.062 1.731 -2.299 + 6862TIP3 H126895 -3.160 1.728 -2.301 + 6862TIP3 H226896 -3.043 1.803 -2.235 + 6863TIP3 OH226897 -3.309 2.450 -0.942 + 6863TIP3 H126898 -3.343 2.416 -0.858 + 6863TIP3 H226899 -3.343 2.541 -0.943 + 6864TIP3 OH226900 -2.994 1.913 -2.092 + 6864TIP3 H126901 -2.906 1.897 -2.053 + 6864TIP3 H226902 -2.983 2.001 -2.134 + 6865TIP3 OH226903 -3.974 2.381 -1.501 + 6865TIP3 H126904 -3.909 2.370 -1.573 + 6865TIP3 H226905 -3.964 2.298 -1.452 + 6866TIP3 OH226906 -3.238 2.583 -2.182 + 6866TIP3 H126907 -3.264 2.670 -2.144 + 6866TIP3 H226908 -3.313 2.528 -2.155 + 6867TIP3 OH226909 -4.238 2.230 -0.940 + 6867TIP3 H126910 -4.234 2.166 -0.867 + 6867TIP3 H226911 -4.284 2.178 -1.009 + 6868TIP3 OH226912 -3.540 2.164 -0.766 + 6868TIP3 H126913 -3.580 2.137 -0.850 + 6868TIP3 H226914 -3.447 2.138 -0.780 + 6869TIP3 OH226915 -3.086 2.706 -0.995 + 6869TIP3 H126916 -3.183 2.715 -1.002 + 6869TIP3 H226917 -3.071 2.733 -0.903 + 6870TIP3 OH226918 -2.535 1.911 -2.117 + 6870TIP3 H126919 -2.590 1.891 -2.195 + 6870TIP3 H226920 -2.523 2.007 -2.132 + 6871TIP3 OH226921 -2.491 2.513 -0.835 + 6871TIP3 H126922 -2.585 2.537 -0.855 + 6871TIP3 H226923 -2.455 2.505 -0.925 + 6872TIP3 OH226924 -2.714 2.773 -2.108 + 6872TIP3 H126925 -2.734 2.693 -2.057 + 6872TIP3 H226926 -2.661 2.739 -2.182 + 6873TIP3 OH226927 -2.984 2.305 -1.368 + 6873TIP3 H126928 -3.079 2.292 -1.390 + 6873TIP3 H226929 -2.945 2.230 -1.417 + 6874TIP3 OH226930 -3.726 2.715 -1.767 + 6874TIP3 H126931 -3.686 2.802 -1.778 + 6874TIP3 H226932 -3.819 2.733 -1.788 + 6875TIP3 OH226933 -4.155 2.211 -2.297 + 6875TIP3 H126934 -4.081 2.262 -2.257 + 6875TIP3 H226935 -4.228 2.270 -2.279 + 6876TIP3 OH226936 -3.542 2.484 -1.804 + 6876TIP3 H126937 -3.574 2.575 -1.790 + 6876TIP3 H226938 -3.614 2.433 -1.763 + 6877TIP3 OH226939 -3.526 2.910 -1.170 + 6877TIP3 H126940 -3.471 2.985 -1.198 + 6877TIP3 H226941 -3.465 2.862 -1.111 + 6878TIP3 OH226942 -3.681 3.005 -1.845 + 6878TIP3 H126943 -3.777 3.018 -1.837 + 6878TIP3 H226944 -3.647 3.093 -1.821 + 6879TIP3 OH226945 -3.185 2.484 -1.212 + 6879TIP3 H126946 -3.217 2.460 -1.124 + 6879TIP3 H226947 -3.113 2.421 -1.226 + 6880TIP3 OH226948 -2.968 2.615 -2.321 + 6880TIP3 H126949 -2.927 2.569 -2.245 + 6880TIP3 H226950 -3.062 2.602 -2.297 + 6881TIP3 OH226951 -2.889 2.941 -0.976 + 6881TIP3 H126952 -2.967 2.898 -1.015 + 6881TIP3 H226953 -2.882 3.023 -1.028 + 6882TIP3 OH226954 -2.496 3.041 -2.267 + 6882TIP3 H126955 -2.425 3.105 -2.288 + 6882TIP3 H226956 -2.572 3.102 -2.267 + 6883TIP3 OH226957 -4.103 1.690 -0.996 + 6883TIP3 H126958 -4.185 1.715 -1.043 + 6883TIP3 H226959 -4.122 1.601 -0.962 + 6884TIP3 OH226960 -2.872 2.478 -2.081 + 6884TIP3 H126961 -2.900 2.405 -2.023 + 6884TIP3 H226962 -2.775 2.474 -2.073 + 6885TIP3 OH226963 -4.127 2.857 -1.161 + 6885TIP3 H126964 -4.109 2.762 -1.149 + 6885TIP3 H226965 -4.097 2.892 -1.076 + 6886TIP3 OH226966 -3.544 2.720 -2.463 + 6886TIP3 H126967 -3.516 2.641 -2.512 + 6886TIP3 H226968 -3.587 2.680 -2.385 + 6887TIP3 OH226969 -3.662 2.672 -2.192 + 6887TIP3 H126970 -3.611 2.619 -2.128 + 6887TIP3 H226971 -3.647 2.763 -2.159 + 6888TIP3 OH226972 -3.987 2.414 -2.159 + 6888TIP3 H126973 -4.057 2.453 -2.101 + 6888TIP3 H226974 -3.938 2.494 -2.181 + 6889TIP3 OH226975 -3.209 1.666 -1.146 + 6889TIP3 H126976 -3.143 1.685 -1.078 + 6889TIP3 H226977 -3.258 1.590 -1.108 + 6890TIP3 OH226978 -3.146 1.607 -2.024 + 6890TIP3 H126979 -3.128 1.660 -2.103 + 6890TIP3 H226980 -3.101 1.657 -1.954 + 6891TIP3 OH226981 -3.365 2.834 -2.128 + 6891TIP3 H126982 -3.447 2.883 -2.111 + 6891TIP3 H226983 -3.330 2.881 -2.205 + 6892TIP3 OH226984 -3.405 1.806 -1.929 + 6892TIP3 H126985 -3.329 1.867 -1.915 + 6892TIP3 H226986 -3.434 1.790 -1.837 + 6893TIP3 OH226987 -3.369 1.896 -1.012 + 6893TIP3 H126988 -3.360 1.948 -0.931 + 6893TIP3 H226989 -3.313 1.820 -0.996 + 6894TIP3 OH226990 -3.346 1.508 -1.835 + 6894TIP3 H126991 -3.365 1.577 -1.769 + 6894TIP3 H226992 -3.273 1.550 -1.886 + 6895TIP3 OH226993 -3.644 2.942 -2.129 + 6895TIP3 H126994 -3.652 3.023 -2.183 + 6895TIP3 H226995 -3.658 2.977 -2.039 + 6896TIP3 OH226996 -3.774 1.610 -2.178 + 6896TIP3 H126997 -3.766 1.689 -2.122 + 6896TIP3 H226998 -3.693 1.561 -2.153 + 6897TIP3 OH226999 -2.725 1.710 -0.914 + 6897TIP3 H127000 -2.820 1.703 -0.932 + 6897TIP3 H227001 -2.691 1.660 -0.990 + 6898TIP3 OH227002 -2.884 2.078 -1.519 + 6898TIP3 H127003 -2.968 2.037 -1.546 + 6898TIP3 H227004 -2.839 2.003 -1.474 + 6899TIP3 OH227005 -3.931 2.699 -2.276 + 6899TIP3 H127006 -3.855 2.742 -2.234 + 6899TIP3 H227007 -3.885 2.643 -2.340 + 6900TIP3 OH227008 -4.114 1.911 -2.359 + 6900TIP3 H127009 -4.106 2.006 -2.339 + 6900TIP3 H227010 -4.194 1.905 -2.411 + 6901TIP3 OH227011 -2.783 2.962 -1.385 + 6901TIP3 H127012 -2.808 3.042 -1.436 + 6901TIP3 H227013 -2.693 2.987 -1.358 + 6902TIP3 OH227014 -4.023 1.409 -1.489 + 6902TIP3 H127015 -4.059 1.407 -1.579 + 6902TIP3 H227016 -4.067 1.330 -1.449 + 6903TIP3 OH227017 -4.136 2.774 -1.860 + 6903TIP3 H127018 -4.226 2.810 -1.853 + 6903TIP3 H227019 -4.104 2.817 -1.941 + 6904TIP3 OH227020 -4.213 3.053 -0.738 + 6904TIP3 H127021 -4.151 3.052 -0.664 + 6904TIP3 H227022 -4.217 2.957 -0.752 + 6905TIP3 OH227023 -3.724 2.965 -0.565 + 6905TIP3 H127024 -3.657 2.899 -0.545 + 6905TIP3 H227025 -3.750 2.939 -0.654 + 6906TIP3 OH227026 -3.322 2.890 -2.412 + 6906TIP3 H127027 -3.398 2.829 -2.423 + 6906TIP3 H227028 -3.252 2.836 -2.451 + 6907TIP3 OH227029 -3.077 2.790 -0.709 + 6907TIP3 H127030 -3.119 2.711 -0.669 + 6907TIP3 H227031 -3.011 2.814 -0.642 + 6908TIP3 OH227032 -2.860 2.881 -2.402 + 6908TIP3 H127033 -2.844 2.800 -2.352 + 6908TIP3 H227034 -2.782 2.887 -2.459 + 6909TIP3 OH227035 -4.199 2.454 -0.677 + 6909TIP3 H127036 -4.190 2.366 -0.715 + 6909TIP3 H227037 -4.287 2.481 -0.707 + 6910TIP3 OH227038 -3.781 2.463 -2.429 + 6910TIP3 H127039 -3.762 2.405 -2.353 + 6910TIP3 H227040 -3.695 2.461 -2.476 + 6911TIP3 OH227041 -3.537 2.441 -0.698 + 6911TIP3 H127042 -3.570 2.474 -0.783 + 6911TIP3 H227043 -3.532 2.344 -0.713 + 6912TIP3 OH227044 -3.256 2.596 -2.468 + 6912TIP3 H127045 -3.261 2.592 -2.371 + 6912TIP3 H227046 -3.261 2.501 -2.489 + 6913TIP3 OH227047 -2.999 2.401 -0.960 + 6913TIP3 H127048 -2.925 2.463 -0.970 + 6913TIP3 H227049 -3.074 2.462 -0.959 + 6914TIP3 OH227050 -4.134 2.129 -0.698 + 6914TIP3 H127051 -4.056 2.072 -0.710 + 6914TIP3 H227052 -4.124 2.157 -0.605 + 6915TIP3 OH227053 -3.674 2.273 -2.195 + 6915TIP3 H127054 -3.735 2.223 -2.139 + 6915TIP3 H227055 -3.644 2.204 -2.258 + 6916TIP3 OH227056 -3.747 2.051 -0.964 + 6916TIP3 H127057 -3.807 2.127 -0.953 + 6916TIP3 H227058 -3.687 2.083 -1.034 + 6917TIP3 OH227059 -3.576 2.074 -2.370 + 6917TIP3 H127060 -3.579 2.083 -2.467 + 6917TIP3 H227061 -3.480 2.070 -2.354 + 6918TIP3 OH227062 -3.219 2.320 -0.615 + 6918TIP3 H127063 -3.129 2.301 -0.645 + 6918TIP3 H227064 -3.246 2.235 -0.577 + 6919TIP3 OH227065 -2.625 2.325 -2.437 + 6919TIP3 H127066 -2.634 2.283 -2.524 + 6919TIP3 H227067 -2.635 2.419 -2.461 + 6920TIP3 OH227068 -3.687 1.780 -0.854 + 6920TIP3 H127069 -3.684 1.712 -0.924 + 6920TIP3 H227070 -3.710 1.859 -0.906 + 6921TIP3 OH227071 -3.657 1.626 -1.110 + 6921TIP3 H127072 -3.607 1.676 -1.176 + 6921TIP3 H227073 -3.749 1.627 -1.146 + 6922TIP3 OH227074 -3.497 2.171 -1.069 + 6922TIP3 H127075 -3.417 2.163 -1.122 + 6922TIP3 H227076 -3.533 2.256 -1.101 + 6923TIP3 OH227077 -3.044 1.941 -0.579 + 6923TIP3 H127078 -3.016 1.849 -0.596 + 6923TIP3 H227079 -2.959 1.988 -0.585 + 6924TIP3 OH227080 -2.949 2.242 -0.739 + 6924TIP3 H127081 -2.981 2.302 -0.810 + 6924TIP3 H227082 -2.862 2.218 -0.775 + 6925TIP3 OH227083 -3.875 1.966 -0.676 + 6925TIP3 H127084 -3.929 1.884 -0.677 + 6925TIP3 H227085 -3.797 1.937 -0.725 + 6926TIP3 OH227086 -3.583 1.358 -1.077 + 6926TIP3 H127087 -3.604 1.453 -1.092 + 6926TIP3 H227088 -3.654 1.315 -1.129 + 6927TIP3 OH227089 -3.457 1.815 -0.691 + 6927TIP3 H127090 -3.502 1.792 -0.608 + 6927TIP3 H227091 -3.530 1.795 -0.754 + 6928TIP3 OH227092 -3.196 1.716 -0.804 + 6928TIP3 H127093 -3.289 1.718 -0.776 + 6928TIP3 H227094 -3.158 1.658 -0.736 + 6929TIP3 OH227095 -3.027 1.602 -0.564 + 6929TIP3 H127096 -3.026 1.508 -0.591 + 6929TIP3 H227097 -3.095 1.603 -0.495 + 6930TIP3 OH227098 -4.008 1.712 -0.694 + 6930TIP3 H127099 -4.016 1.640 -0.758 + 6930TIP3 H227100 -4.031 1.667 -0.611 + 6931TIP3 OH227101 -3.594 1.312 -0.791 + 6931TIP3 H127102 -3.541 1.231 -0.786 + 6931TIP3 H227103 -3.601 1.323 -0.888 + 6932TIP3 OH227104 -3.494 1.503 -0.610 + 6932TIP3 H127105 -3.523 1.438 -0.677 + 6932TIP3 H227106 -3.572 1.559 -0.600 + 6933TIP3 OH227107 -3.600 3.198 -2.260 + 6933TIP3 H127108 -3.504 3.208 -2.249 + 6933TIP3 H227109 -3.613 3.241 -2.345 + 6934TIP3 OH227110 -4.199 2.687 -2.353 + 6934TIP3 H127111 -4.122 2.682 -2.293 + 6934TIP3 H227112 -4.217 2.594 -2.373 + 6935TIP3 OH227113 -4.273 2.964 -1.640 + 6935TIP3 H127114 -4.276 2.876 -1.599 + 6935TIP3 H227115 -4.244 3.016 -1.564 + 6936TIP3 OH227116 -2.517 3.081 -1.335 + 6936TIP3 H127117 -2.499 3.081 -1.239 + 6936TIP3 H227118 -2.433 3.116 -1.368 + 6937TIP3 OH227119 -2.527 3.030 -1.045 + 6937TIP3 H127120 -2.575 2.954 -1.082 + 6937TIP3 H227121 -2.469 2.985 -0.981 + 6938TIP3 OH227122 -2.726 2.571 -0.617 + 6938TIP3 H127123 -2.815 2.581 -0.578 + 6938TIP3 H227124 -2.680 2.651 -0.586 + 6939TIP3 OH227125 -2.588 2.461 -2.042 + 6939TIP3 H127126 -2.497 2.496 -2.029 + 6939TIP3 H227127 -2.593 2.397 -1.970 + 6940TIP3 OH227128 -2.534 2.257 -1.838 + 6940TIP3 H127129 -2.607 2.201 -1.805 + 6940TIP3 H227130 -2.476 2.264 -1.760 + 6941TIP3 OH227131 -2.700 2.793 -1.120 + 6941TIP3 H127132 -2.767 2.843 -1.071 + 6941TIP3 H227133 -2.748 2.768 -1.201 + 6942TIP3 OH227134 -2.517 2.203 -2.186 + 6942TIP3 H127135 -2.566 2.229 -2.266 + 6942TIP3 H227136 -2.527 2.282 -2.132 + 6943TIP3 OH227137 -2.686 1.958 -2.361 + 6943TIP3 H127138 -2.662 2.018 -2.433 + 6943TIP3 H227139 -2.711 1.877 -2.409 + 6944TIP3 OH227140 -2.743 2.073 -1.764 + 6944TIP3 H127141 -2.750 1.978 -1.783 + 6944TIP3 H227142 -2.784 2.079 -1.675 + 6945TIP3 OH227143 -4.263 2.308 -1.373 + 6945TIP3 H127144 -4.236 2.324 -1.465 + 6945TIP3 H227145 -4.179 2.277 -1.334 + 6946TIP3 OH227146 -2.681 2.260 -0.852 + 6946TIP3 H127147 -2.610 2.196 -0.831 + 6946TIP3 H227148 -2.633 2.343 -0.861 + 6947TIP3 OH227149 -2.523 2.059 -0.741 + 6947TIP3 H127150 -2.607 2.011 -0.753 + 6947TIP3 H227151 -2.460 1.985 -0.737 + 6948TIP3 OH227152 -2.740 1.693 -2.441 + 6948TIP3 H127153 -2.682 1.643 -2.381 + 6948TIP3 H227154 -2.820 1.639 -2.447 + 6949TIP3 OH227155 -2.758 1.822 -1.945 + 6949TIP3 H127156 -2.736 1.727 -1.940 + 6949TIP3 H227157 -2.678 1.856 -1.988 + 6950TIP3 OH227158 -2.732 1.876 -1.401 + 6950TIP3 H127159 -2.634 1.883 -1.402 + 6950TIP3 H227160 -2.747 1.872 -1.306 + 6951TIP3 OH227161 -2.714 1.957 -1.121 + 6951TIP3 H127162 -2.802 1.988 -1.093 + 6951TIP3 H227163 -2.668 2.040 -1.140 + 6952TIP3 OH227164 -4.280 1.819 -0.740 + 6952TIP3 H127165 -4.197 1.776 -0.765 + 6952TIP3 H227166 -4.346 1.748 -0.742 + 6953TIP3 OH227167 -2.712 1.542 -1.949 + 6953TIP3 H127168 -2.701 1.507 -1.859 + 6953TIP3 H227169 -2.792 1.492 -1.979 + 6954TIP3 OH227170 -4.196 1.674 -1.436 + 6954TIP3 H127171 -4.166 1.583 -1.445 + 6954TIP3 H227172 -4.113 1.724 -1.428 + 6955TIP3 OH227173 -4.348 1.957 -1.377 + 6955TIP3 H127174 -4.326 1.883 -1.436 + 6955TIP3 H227175 -4.281 2.021 -1.400 + 6956TIP3 OH227176 -2.515 1.590 -2.282 + 6956TIP3 H127177 -2.485 1.510 -2.327 + 6956TIP3 H227178 -2.433 1.642 -2.275 + 6957TIP3 OH227179 -4.313 1.542 -2.013 + 6957TIP3 H127180 -4.400 1.572 -2.045 + 6957TIP3 H227181 -4.256 1.617 -2.038 + 6958TIP3 OH227182 -2.827 3.086 -1.753 + 6958TIP3 H127183 -2.781 3.066 -1.836 + 6958TIP3 H227184 -2.759 3.131 -1.702 + 6959TIP3 OH227185 -4.296 1.430 -1.176 + 6959TIP3 H127186 -4.360 1.431 -1.101 + 6959TIP3 H227187 -4.332 1.495 -1.239 + 6960TIP3 OH227188 -4.116 2.794 -0.703 + 6960TIP3 H127189 -4.170 2.733 -0.755 + 6960TIP3 H227190 -4.132 2.760 -0.612 + 6961TIP3 OH227191 -3.801 2.860 -1.112 + 6961TIP3 H127192 -3.834 2.943 -1.150 + 6961TIP3 H227193 -3.706 2.869 -1.131 + 6962TIP3 OH227194 -3.351 2.988 -0.813 + 6962TIP3 H127195 -3.338 2.973 -0.718 + 6962TIP3 H227196 -3.268 3.035 -0.837 + 6963TIP3 OH227197 -3.122 3.135 -0.889 + 6963TIP3 H127198 -3.054 3.070 -0.909 + 6963TIP3 H227199 -3.093 3.167 -0.802 + 6964TIP3 OH227200 -2.620 1.417 -0.980 + 6964TIP3 H127201 -2.701 1.435 -1.029 + 6964TIP3 H227202 -2.594 1.332 -1.016 + 6965TIP3 OH227203 -4.069 3.165 -1.089 + 6965TIP3 H127204 -4.139 3.214 -1.137 + 6965TIP3 H227205 -4.101 3.173 -0.998 + 6966TIP3 OH227206 -3.818 3.132 -1.224 + 6966TIP3 H127207 -3.905 3.150 -1.183 + 6966TIP3 H227208 -3.815 3.199 -1.295 + 6967TIP3 OH227209 -3.340 3.132 -1.270 + 6967TIP3 H127210 -3.380 3.176 -1.347 + 6967TIP3 H227211 -3.333 3.206 -1.207 + 6968TIP3 OH227212 -3.108 3.002 -1.179 + 6968TIP3 H127213 -3.193 3.039 -1.210 + 6968TIP3 H227214 -3.052 3.081 -1.179 + 6969TIP3 OH227215 -2.855 3.175 -1.160 + 6969TIP3 H127216 -2.860 3.272 -1.177 + 6969TIP3 H227217 -2.827 3.144 -1.247 + 6970TIP3 OH227218 -4.125 3.041 -1.391 + 6970TIP3 H127219 -4.135 2.995 -1.305 + 6970TIP3 H227220 -4.049 2.992 -1.429 + 6971TIP3 OH227221 -3.909 2.913 -1.541 + 6971TIP3 H127222 -3.927 2.821 -1.513 + 6971TIP3 H227223 -3.820 2.928 -1.507 + 6972TIP3 OH227224 -3.628 2.956 -1.454 + 6972TIP3 H127225 -3.613 2.862 -1.476 + 6972TIP3 H227226 -3.624 2.953 -1.358 + 6973TIP3 OH227227 -3.297 1.545 -1.523 + 6973TIP3 H127228 -3.366 1.477 -1.507 + 6973TIP3 H227229 -3.237 1.497 -1.583 + 6974TIP3 OH227230 -2.796 1.351 -1.477 + 6974TIP3 H127231 -2.725 1.397 -1.526 + 6974TIP3 H227232 -2.875 1.372 -1.529 + 6975TIP3 OH227233 -2.593 1.455 -1.692 + 6975TIP3 H127234 -2.520 1.415 -1.742 + 6975TIP3 H227235 -2.561 1.546 -1.679 + 6976TIP3 OH227236 -4.106 1.403 -1.773 + 6976TIP3 H127237 -4.181 1.371 -1.825 + 6976TIP3 H227238 -4.045 1.327 -1.779 + 6977TIP3 OH227239 -4.184 1.363 -2.192 + 6977TIP3 H127240 -4.131 1.430 -2.239 + 6977TIP3 H227241 -4.233 1.418 -2.128 + 6978TIP3 OH227242 -3.616 1.402 -1.779 + 6978TIP3 H127243 -3.523 1.427 -1.793 + 6978TIP3 H227244 -3.618 1.389 -1.684 + 6979TIP3 OH227245 -3.055 1.402 -1.638 + 6979TIP3 H127246 -3.029 1.384 -1.729 + 6979TIP3 H227247 -3.095 1.317 -1.612 + 6980TIP3 OH227248 -2.944 1.402 -2.042 + 6980TIP3 H127249 -3.027 1.452 -2.055 + 6980TIP3 H227250 -2.979 1.313 -2.024 + 6981TIP3 OH227251 -4.189 2.965 -2.084 + 6981TIP3 H127252 -4.249 2.947 -2.156 + 6981TIP3 H227253 -4.183 3.062 -2.086 + 6982TIP3 OH227254 -4.005 1.553 -2.335 + 6982TIP3 H127255 -3.948 1.493 -2.385 + 6982TIP3 H227256 -3.944 1.582 -2.265 + 6983TIP3 OH227257 -3.498 1.566 -2.075 + 6983TIP3 H127258 -3.466 1.507 -2.006 + 6983TIP3 H227259 -3.478 1.652 -2.035 + 6984TIP3 OH227260 -3.295 3.143 -2.251 + 6984TIP3 H127261 -3.198 3.145 -2.256 + 6984TIP3 H227262 -3.315 3.078 -2.320 + 6985TIP3 OH227263 -2.647 3.046 -1.992 + 6985TIP3 H127264 -2.668 2.963 -2.037 + 6985TIP3 H227265 -2.646 3.109 -2.066 + 6986TIP3 OH227266 -4.079 1.443 -0.816 + 6986TIP3 H127267 -4.125 1.367 -0.778 + 6986TIP3 H227268 -3.988 1.426 -0.787 + 6987TIP3 OH227269 -3.842 1.380 -0.639 + 6987TIP3 H127270 -3.761 1.342 -0.680 + 6987TIP3 H227271 -3.878 1.301 -0.595 + 6988TIP3 OH227272 -4.012 3.065 -2.386 + 6988TIP3 H127273 -4.040 3.082 -2.295 + 6988TIP3 H227274 -3.941 2.999 -2.373 + 6989TIP3 OH227275 -3.012 1.322 -0.621 + 6989TIP3 H127276 -3.016 1.264 -0.543 + 6989TIP3 H227277 -2.924 1.297 -0.658 + 6990TIP3 OH227278 -2.694 2.922 -0.756 + 6990TIP3 H127279 -2.769 2.904 -0.816 + 6990TIP3 H227280 -2.710 3.016 -0.734 + 6991TIP3 OH227281 -1.275 2.290 -1.741 + 6991TIP3 H127282 -1.275 2.386 -1.730 + 6991TIP3 H227283 -1.352 2.278 -1.799 + 6992TIP3 OH227284 -1.391 2.234 -1.433 + 6992TIP3 H127285 -1.389 2.176 -1.355 + 6992TIP3 H227286 -1.416 2.172 -1.503 + 6993TIP3 OH227287 -2.167 2.201 -1.276 + 6993TIP3 H127288 -2.168 2.123 -1.218 + 6993TIP3 H227289 -2.091 2.249 -1.240 + 6994TIP3 OH227290 -1.021 2.507 -1.602 + 6994TIP3 H127291 -1.059 2.437 -1.547 + 6994TIP3 H227292 -0.994 2.572 -1.535 + 6995TIP3 OH227293 -2.079 2.644 -1.422 + 6995TIP3 H127294 -2.063 2.550 -1.442 + 6995TIP3 H227295 -1.990 2.666 -1.387 + 6996TIP3 OH227296 -2.379 2.005 -1.875 + 6996TIP3 H127297 -2.427 2.089 -1.877 + 6996TIP3 H227298 -2.443 1.945 -1.916 + 6997TIP3 OH227299 -2.316 2.266 -1.644 + 6997TIP3 H127300 -2.303 2.176 -1.608 + 6997TIP3 H227301 -2.251 2.266 -1.715 + 6998TIP3 OH227302 -1.324 3.036 -1.549 + 6998TIP3 H127303 -1.255 2.974 -1.578 + 6998TIP3 H227304 -1.340 3.009 -1.458 + 6999TIP3 OH227305 -1.541 2.485 -1.377 + 6999TIP3 H127306 -1.508 2.413 -1.433 + 6999TIP3 H227307 -1.459 2.502 -1.326 + 7000TIP3 OH227308 -0.685 1.638 -1.281 + 7000TIP3 H127309 -0.647 1.690 -1.210 + 7000TIP3 H227310 -0.622 1.653 -1.352 + 7001TIP3 OH227311 -1.217 1.919 -1.327 + 7001TIP3 H127312 -1.189 1.826 -1.322 + 7001TIP3 H227313 -1.220 1.933 -1.423 + 7002TIP3 OH227314 -1.916 1.732 -1.626 + 7002TIP3 H127315 -1.902 1.816 -1.675 + 7002TIP3 H227316 -1.953 1.678 -1.698 + 7003TIP3 OH227317 -1.128 1.735 -1.788 + 7003TIP3 H127318 -1.071 1.694 -1.718 + 7003TIP3 H227319 -1.061 1.780 -1.841 + 7004TIP3 OH227320 -2.248 1.993 -1.569 + 7004TIP3 H127321 -2.184 1.942 -1.516 + 7004TIP3 H227322 -2.240 1.947 -1.655 + 7005TIP3 OH227323 -1.713 2.132 -1.616 + 7005TIP3 H127324 -1.639 2.079 -1.581 + 7005TIP3 H227325 -1.759 2.067 -1.672 + 7006TIP3 OH227326 -2.039 1.632 -1.195 + 7006TIP3 H127327 -2.063 1.693 -1.267 + 7006TIP3 H227328 -2.114 1.642 -1.135 + 7007TIP3 OH227329 -1.286 2.573 -1.863 + 7007TIP3 H127330 -1.314 2.555 -1.954 + 7007TIP3 H227331 -1.328 2.659 -1.845 + 7008TIP3 OH227332 -1.741 2.387 -1.191 + 7008TIP3 H127333 -1.814 2.447 -1.167 + 7008TIP3 H227334 -1.677 2.447 -1.234 + 7009TIP3 OH227335 -0.948 1.661 -1.582 + 7009TIP3 H127336 -0.978 1.593 -1.519 + 7009TIP3 H227337 -0.893 1.716 -1.523 + 7010TIP3 OH227338 -2.073 1.803 -1.413 + 7010TIP3 H127339 -2.010 1.862 -1.367 + 7010TIP3 H227340 -2.019 1.776 -1.490 + 7011TIP3 OH227341 -1.946 2.575 -1.125 + 7011TIP3 H127342 -1.944 2.670 -1.145 + 7011TIP3 H227343 -2.027 2.570 -1.071 + 7012TIP3 OH227344 -2.314 2.546 -2.027 + 7012TIP3 H127345 -2.328 2.590 -2.113 + 7012TIP3 H227346 -2.295 2.620 -1.967 + 7013TIP3 OH227347 -0.965 2.690 -1.354 + 7013TIP3 H127348 -1.061 2.701 -1.352 + 7013TIP3 H227349 -0.937 2.776 -1.389 + 7014TIP3 OH227350 -1.634 1.332 -1.487 + 7014TIP3 H127351 -1.653 1.238 -1.474 + 7014TIP3 H227352 -1.717 1.375 -1.457 + 7015TIP3 OH227353 -1.133 2.882 -1.695 + 7015TIP3 H127354 -1.083 2.806 -1.729 + 7015TIP3 H227355 -1.069 2.955 -1.709 + 7016TIP3 OH227356 -0.987 2.666 -1.836 + 7016TIP3 H127357 -1.043 2.623 -1.902 + 7016TIP3 H227358 -0.996 2.605 -1.760 + 7017TIP3 OH227359 -0.842 2.547 -0.987 + 7017TIP3 H127360 -0.849 2.485 -1.061 + 7017TIP3 H227361 -0.830 2.633 -1.032 + 7018TIP3 OH227362 -1.413 2.242 -2.016 + 7018TIP3 H127363 -1.477 2.305 -2.054 + 7018TIP3 H227364 -1.339 2.250 -2.079 + 7019TIP3 OH227365 -1.379 2.053 -2.307 + 7019TIP3 H127366 -1.312 2.091 -2.247 + 7019TIP3 H227367 -1.323 2.007 -2.370 + 7020TIP3 OH227368 -0.641 2.183 -1.173 + 7020TIP3 H127369 -0.726 2.232 -1.176 + 7020TIP3 H227370 -0.605 2.205 -1.261 + 7021TIP3 OH227371 -1.059 2.241 -1.908 + 7021TIP3 H127372 -1.126 2.264 -1.840 + 7021TIP3 H227373 -0.998 2.186 -1.855 + 7022TIP3 OH227374 -1.069 2.088 -1.003 + 7022TIP3 H127375 -1.060 2.173 -0.958 + 7022TIP3 H227376 -1.131 2.112 -1.074 + 7023TIP3 OH227377 -1.907 2.319 -1.725 + 7023TIP3 H127378 -1.933 2.278 -1.810 + 7023TIP3 H227379 -1.837 2.257 -1.695 + 7024TIP3 OH227380 -1.768 2.654 -1.455 + 7024TIP3 H127381 -1.770 2.623 -1.546 + 7024TIP3 H227382 -1.686 2.614 -1.422 + 7025TIP3 OH227383 -1.854 2.203 -1.378 + 7025TIP3 H127384 -1.795 2.199 -1.456 + 7025TIP3 H227385 -1.807 2.264 -1.318 + 7026TIP3 OH227386 -1.247 2.751 -1.323 + 7026TIP3 H127387 -1.244 2.820 -1.255 + 7026TIP3 H227388 -1.267 2.670 -1.273 + 7027TIP3 OH227389 -1.757 2.633 -0.894 + 7027TIP3 H127390 -1.809 2.702 -0.849 + 7027TIP3 H227391 -1.819 2.606 -0.964 + 7028TIP3 OH227392 -1.164 2.187 -2.162 + 7028TIP3 H127393 -1.117 2.215 -2.081 + 7028TIP3 H227394 -1.114 2.238 -2.231 + 7029TIP3 OH227395 -2.066 2.276 -0.992 + 7029TIP3 H127396 -2.057 2.326 -0.909 + 7029TIP3 H227397 -2.161 2.256 -0.993 + 7030TIP3 OH227398 -1.414 2.848 -1.805 + 7030TIP3 H127399 -1.368 2.876 -1.724 + 7030TIP3 H227400 -1.476 2.921 -1.820 + 7031TIP3 OH227401 -1.943 2.845 -0.818 + 7031TIP3 H127402 -1.958 2.857 -0.913 + 7031TIP3 H227403 -2.033 2.825 -0.783 + 7032TIP3 OH227404 -0.824 1.362 -2.217 + 7032TIP3 H127405 -0.906 1.373 -2.167 + 7032TIP3 H227406 -0.783 1.450 -2.209 + 7033TIP3 OH227407 -2.008 2.196 -1.978 + 7033TIP3 H127408 -2.028 2.271 -2.038 + 7033TIP3 H227409 -2.072 2.130 -2.008 + 7034TIP3 OH227410 -0.681 2.774 -2.359 + 7034TIP3 H127411 -0.667 2.868 -2.336 + 7034TIP3 H227412 -0.594 2.735 -2.337 + 7035TIP3 OH227413 -2.398 2.453 -1.145 + 7035TIP3 H127414 -2.479 2.425 -1.190 + 7035TIP3 H227415 -2.376 2.372 -1.097 + 7036TIP3 OH227416 -0.560 2.813 -0.838 + 7036TIP3 H127417 -0.572 2.717 -0.848 + 7036TIP3 H227418 -0.649 2.838 -0.803 + 7037TIP3 OH227419 -1.491 2.736 -0.952 + 7037TIP3 H127420 -1.482 2.820 -0.902 + 7037TIP3 H227421 -1.582 2.709 -0.930 + 7038TIP3 OH227422 -2.081 3.028 -1.800 + 7038TIP3 H127423 -2.067 2.991 -1.711 + 7038TIP3 H227424 -2.170 2.997 -1.821 + 7039TIP3 OH227425 -1.124 3.064 -2.241 + 7039TIP3 H127426 -1.072 2.993 -2.283 + 7039TIP3 H227427 -1.139 3.030 -2.151 + 7040TIP3 OH227428 -1.200 3.004 -1.963 + 7040TIP3 H127429 -1.293 3.027 -1.949 + 7040TIP3 H227430 -1.187 2.937 -1.894 + 7041TIP3 OH227431 -2.181 2.614 -0.977 + 7041TIP3 H127432 -2.153 2.568 -0.895 + 7041TIP3 H227433 -2.248 2.556 -1.014 + 7042TIP3 OH227434 -1.864 1.476 -1.422 + 7042TIP3 H127435 -1.945 1.426 -1.432 + 7042TIP3 H227436 -1.896 1.567 -1.413 + 7043TIP3 OH227437 -1.431 1.396 -1.016 + 7043TIP3 H127438 -1.379 1.369 -0.938 + 7043TIP3 H227439 -1.516 1.356 -0.995 + 7044TIP3 OH227440 -1.144 1.790 -0.962 + 7044TIP3 H127441 -1.145 1.772 -0.867 + 7044TIP3 H227442 -1.111 1.882 -0.967 + 7045TIP3 OH227443 -1.008 2.291 -2.362 + 7045TIP3 H127444 -1.028 2.277 -2.457 + 7045TIP3 H227445 -0.915 2.321 -2.366 + 7046TIP3 OH227446 -1.452 1.646 -2.326 + 7046TIP3 H127447 -1.495 1.668 -2.242 + 7046TIP3 H227448 -1.507 1.572 -2.353 + 7047TIP3 OH227449 -1.881 1.939 -1.265 + 7047TIP3 H127450 -1.934 1.949 -1.184 + 7047TIP3 H227451 -1.871 2.031 -1.296 + 7048TIP3 OH227452 -1.882 1.958 -1.780 + 7048TIP3 H127453 -1.978 1.950 -1.798 + 7048TIP3 H227454 -1.846 1.935 -1.868 + 7049TIP3 OH227455 -1.323 2.006 -1.897 + 7049TIP3 H127456 -1.363 2.089 -1.931 + 7049TIP3 H227457 -1.253 1.991 -1.963 + 7050TIP3 OH227458 -1.404 2.027 -0.753 + 7050TIP3 H127459 -1.451 1.944 -0.728 + 7050TIP3 H227460 -1.316 2.012 -0.715 + 7051TIP3 OH227461 -1.236 1.946 -1.618 + 7051TIP3 H127462 -1.264 2.003 -1.692 + 7051TIP3 H227463 -1.213 1.865 -1.668 + 7052TIP3 OH227464 -2.145 1.944 -1.084 + 7052TIP3 H127465 -2.115 1.977 -0.998 + 7052TIP3 H227466 -2.214 1.880 -1.059 + 7053TIP3 OH227467 -1.790 1.694 -2.421 + 7053TIP3 H127468 -1.833 1.663 -2.339 + 7053TIP3 H227469 -1.865 1.727 -2.471 + 7054TIP3 OH227470 -2.447 1.711 -1.708 + 7054TIP3 H127471 -2.386 1.686 -1.635 + 7054TIP3 H227472 -2.409 1.666 -1.785 + 7055TIP3 OH227473 -2.297 1.748 -2.143 + 7055TIP3 H127474 -2.243 1.796 -2.209 + 7055TIP3 H227475 -2.368 1.812 -2.126 + 7056TIP3 OH227476 -1.320 2.115 -1.167 + 7056TIP3 H127477 -1.278 2.043 -1.219 + 7056TIP3 H227478 -1.353 2.066 -1.090 + 7057TIP3 OH227479 -1.605 1.706 -1.671 + 7057TIP3 H127480 -1.699 1.706 -1.650 + 7057TIP3 H227481 -1.565 1.687 -1.584 + 7058TIP3 OH227482 -2.144 1.832 -1.810 + 7058TIP3 H127483 -2.229 1.854 -1.852 + 7058TIP3 H227484 -2.119 1.748 -1.853 + 7059TIP3 OH227485 -1.784 1.864 -2.035 + 7059TIP3 H127486 -1.687 1.875 -2.030 + 7059TIP3 H227487 -1.811 1.921 -2.108 + 7060TIP3 OH227488 -1.168 1.618 -1.369 + 7060TIP3 H127489 -1.237 1.630 -1.301 + 7060TIP3 H227490 -1.222 1.588 -1.444 + 7061TIP3 OH227491 -1.936 1.982 -2.259 + 7061TIP3 H127492 -1.997 1.961 -2.333 + 7061TIP3 H227493 -1.857 2.008 -2.309 + 7062TIP3 OH227494 -0.865 3.199 -0.702 + 7062TIP3 H127495 -0.844 3.246 -0.785 + 7062TIP3 H227496 -0.795 3.232 -0.643 + 7063TIP3 OH227497 -2.073 2.462 -0.759 + 7063TIP3 H127498 -2.007 2.474 -0.688 + 7063TIP3 H227499 -2.154 2.459 -0.704 + 7064TIP3 OH227500 -1.505 1.961 -1.492 + 7064TIP3 H127501 -1.428 1.921 -1.535 + 7064TIP3 H227502 -1.519 1.902 -1.415 + 7065TIP3 OH227503 -1.985 1.595 -1.870 + 7065TIP3 H127504 -2.033 1.515 -1.844 + 7065TIP3 H227505 -1.905 1.560 -1.910 + 7066TIP3 OH227506 -1.603 1.809 -1.264 + 7066TIP3 H127507 -1.683 1.865 -1.263 + 7066TIP3 H227508 -1.557 1.837 -1.182 + 7067TIP3 OH227509 -1.594 2.449 -2.077 + 7067TIP3 H127510 -1.671 2.399 -2.111 + 7067TIP3 H227511 -1.613 2.453 -1.980 + 7068TIP3 OH227512 -0.869 2.360 -1.201 + 7068TIP3 H127513 -0.819 2.414 -1.265 + 7068TIP3 H227514 -0.955 2.350 -1.248 + 7069TIP3 OH227515 -1.183 1.729 -2.297 + 7069TIP3 H127516 -1.281 1.730 -2.303 + 7069TIP3 H227517 -1.162 1.803 -2.237 + 7070TIP3 OH227518 -1.431 2.447 -0.944 + 7070TIP3 H127519 -1.457 2.418 -0.856 + 7070TIP3 H227520 -1.457 2.540 -0.944 + 7071TIP3 OH227521 -1.109 1.911 -2.096 + 7071TIP3 H127522 -1.022 1.895 -2.054 + 7071TIP3 H227523 -1.098 2.001 -2.134 + 7072TIP3 OH227524 -2.088 2.388 -1.500 + 7072TIP3 H127525 -2.021 2.375 -1.571 + 7072TIP3 H227526 -2.079 2.303 -1.452 + 7073TIP3 OH227527 -1.352 2.580 -2.180 + 7073TIP3 H127528 -1.378 2.668 -2.146 + 7073TIP3 H227529 -1.429 2.527 -2.155 + 7074TIP3 OH227530 -2.353 2.218 -0.964 + 7074TIP3 H127531 -2.337 2.175 -0.877 + 7074TIP3 H227532 -2.411 2.154 -1.008 + 7075TIP3 OH227533 -1.654 2.172 -0.769 + 7075TIP3 H127534 -1.689 2.144 -0.855 + 7075TIP3 H227535 -1.564 2.136 -0.774 + 7076TIP3 OH227536 -1.201 2.702 -0.996 + 7076TIP3 H127537 -1.297 2.716 -1.002 + 7076TIP3 H227538 -1.183 2.731 -0.905 + 7077TIP3 OH227539 -0.650 1.912 -2.117 + 7077TIP3 H127540 -0.705 1.892 -2.195 + 7077TIP3 H227541 -0.638 2.008 -2.132 + 7078TIP3 OH227542 -0.608 2.512 -0.845 + 7078TIP3 H127543 -0.702 2.534 -0.861 + 7078TIP3 H227544 -0.576 2.503 -0.937 + 7079TIP3 OH227545 -0.831 2.773 -2.110 + 7079TIP3 H127546 -0.850 2.696 -2.055 + 7079TIP3 H227547 -0.775 2.736 -2.180 + 7080TIP3 OH227548 -1.102 2.307 -1.372 + 7080TIP3 H127549 -1.196 2.291 -1.395 + 7080TIP3 H227550 -1.059 2.233 -1.420 + 7081TIP3 OH227551 -1.844 2.717 -1.763 + 7081TIP3 H127552 -1.796 2.800 -1.779 + 7081TIP3 H227553 -1.931 2.740 -1.797 + 7082TIP3 OH227554 -2.240 2.194 -2.303 + 7082TIP3 H127555 -2.183 2.264 -2.267 + 7082TIP3 H227556 -2.329 2.226 -2.276 + 7083TIP3 OH227557 -1.658 2.483 -1.804 + 7083TIP3 H127558 -1.684 2.575 -1.791 + 7083TIP3 H227559 -1.730 2.436 -1.761 + 7084TIP3 OH227560 -1.641 2.909 -1.169 + 7084TIP3 H127561 -1.587 2.986 -1.198 + 7084TIP3 H227562 -1.578 2.862 -1.113 + 7085TIP3 OH227563 -1.792 3.004 -1.846 + 7085TIP3 H127564 -1.888 3.020 -1.847 + 7085TIP3 H227565 -1.761 3.094 -1.826 + 7086TIP3 OH227566 -1.299 2.483 -1.211 + 7086TIP3 H127567 -1.328 2.457 -1.122 + 7086TIP3 H227568 -1.225 2.422 -1.228 + 7087TIP3 OH227569 -1.083 2.612 -2.321 + 7087TIP3 H127570 -1.041 2.569 -2.245 + 7087TIP3 H227571 -1.176 2.600 -2.296 + 7088TIP3 OH227572 -1.005 2.941 -0.974 + 7088TIP3 H127573 -1.082 2.897 -1.017 + 7088TIP3 H227574 -0.995 3.021 -1.027 + 7089TIP3 OH227575 -0.608 3.040 -2.270 + 7089TIP3 H127576 -0.541 3.107 -2.292 + 7089TIP3 H227577 -0.686 3.099 -2.263 + 7090TIP3 OH227578 -0.986 2.475 -2.083 + 7090TIP3 H127579 -1.012 2.404 -2.022 + 7090TIP3 H227580 -0.889 2.475 -2.073 + 7091TIP3 OH227581 -2.244 2.852 -1.168 + 7091TIP3 H127582 -2.210 2.764 -1.147 + 7091TIP3 H227583 -2.227 2.898 -1.085 + 7092TIP3 OH227584 -1.662 2.717 -2.465 + 7092TIP3 H127585 -1.633 2.638 -2.513 + 7092TIP3 H227586 -1.704 2.680 -2.386 + 7093TIP3 OH227587 -1.779 2.684 -2.180 + 7093TIP3 H127588 -1.720 2.631 -2.125 + 7093TIP3 H227589 -1.752 2.775 -2.159 + 7094TIP3 OH227590 -2.090 2.416 -2.150 + 7094TIP3 H127591 -2.164 2.457 -2.101 + 7094TIP3 H227592 -2.044 2.495 -2.183 + 7095TIP3 OH227593 -1.313 1.646 -1.144 + 7095TIP3 H127594 -1.261 1.684 -1.070 + 7095TIP3 H227595 -1.371 1.581 -1.100 + 7096TIP3 OH227596 -1.258 1.605 -2.026 + 7096TIP3 H127597 -1.238 1.661 -2.102 + 7096TIP3 H227598 -1.217 1.655 -1.953 + 7097TIP3 OH227599 -1.493 2.829 -2.127 + 7097TIP3 H127600 -1.569 2.888 -2.112 + 7097TIP3 H227601 -1.438 2.887 -2.182 + 7098TIP3 OH227602 -1.517 1.805 -1.929 + 7098TIP3 H127603 -1.443 1.868 -1.915 + 7098TIP3 H227604 -1.547 1.789 -1.838 + 7099TIP3 OH227605 -1.481 1.896 -1.015 + 7099TIP3 H127606 -1.478 1.947 -0.933 + 7099TIP3 H227607 -1.424 1.821 -0.995 + 7100TIP3 OH227608 -1.460 1.507 -1.833 + 7100TIP3 H127609 -1.482 1.575 -1.767 + 7100TIP3 H227610 -1.387 1.550 -1.882 + 7101TIP3 OH227611 -1.747 2.970 -2.138 + 7101TIP3 H127612 -1.734 3.054 -2.185 + 7101TIP3 H227613 -1.764 3.003 -2.048 + 7102TIP3 OH227614 -1.890 1.612 -2.179 + 7102TIP3 H127615 -1.888 1.690 -2.121 + 7102TIP3 H227616 -1.809 1.565 -2.150 + 7103TIP3 OH227617 -0.819 1.683 -0.968 + 7103TIP3 H127618 -0.912 1.702 -0.955 + 7103TIP3 H227619 -0.807 1.703 -1.061 + 7104TIP3 OH227620 -1.000 2.078 -1.520 + 7104TIP3 H127621 -1.082 2.033 -1.548 + 7104TIP3 H227622 -0.952 2.007 -1.473 + 7105TIP3 OH227623 -2.049 2.693 -2.274 + 7105TIP3 H127624 -1.976 2.744 -2.235 + 7105TIP3 H227625 -2.000 2.647 -2.345 + 7106TIP3 OH227626 -2.234 1.916 -2.363 + 7106TIP3 H127627 -2.223 2.010 -2.339 + 7106TIP3 H227628 -2.320 1.915 -2.406 + 7107TIP3 OH227629 -0.899 2.967 -1.383 + 7107TIP3 H127630 -0.919 3.047 -1.435 + 7107TIP3 H227631 -0.806 2.983 -1.361 + 7108TIP3 OH227632 -2.257 2.763 -1.852 + 7108TIP3 H127633 -2.332 2.823 -1.839 + 7108TIP3 H227634 -2.207 2.812 -1.918 + 7109TIP3 OH227635 -2.310 3.058 -0.743 + 7109TIP3 H127636 -2.253 3.031 -0.668 + 7109TIP3 H227637 -2.350 2.973 -0.770 + 7110TIP3 OH227638 -1.849 2.962 -0.564 + 7110TIP3 H127639 -1.775 2.904 -0.539 + 7110TIP3 H227640 -1.863 2.937 -0.656 + 7111TIP3 OH227641 -1.436 2.882 -2.423 + 7111TIP3 H127642 -1.515 2.824 -2.424 + 7111TIP3 H227643 -1.370 2.821 -2.458 + 7112TIP3 OH227644 -1.197 2.789 -0.708 + 7112TIP3 H127645 -1.234 2.709 -0.666 + 7112TIP3 H227646 -1.127 2.815 -0.645 + 7113TIP3 OH227647 -0.974 2.878 -2.404 + 7113TIP3 H127648 -0.956 2.798 -2.352 + 7113TIP3 H227649 -0.895 2.885 -2.460 + 7114TIP3 OH227650 -2.315 2.425 -0.631 + 7114TIP3 H127651 -2.307 2.332 -0.658 + 7114TIP3 H227652 -2.394 2.453 -0.681 + 7115TIP3 OH227653 -1.895 2.465 -2.427 + 7115TIP3 H127654 -1.876 2.403 -2.354 + 7115TIP3 H227655 -1.810 2.463 -2.475 + 7116TIP3 OH227656 -1.649 2.447 -0.692 + 7116TIP3 H127657 -1.679 2.481 -0.777 + 7116TIP3 H227658 -1.643 2.351 -0.708 + 7117TIP3 OH227659 -1.371 2.595 -2.468 + 7117TIP3 H127660 -1.375 2.591 -2.371 + 7117TIP3 H227661 -1.376 2.500 -2.489 + 7118TIP3 OH227662 -1.114 2.396 -0.946 + 7118TIP3 H127663 -1.037 2.450 -0.970 + 7118TIP3 H227664 -1.185 2.461 -0.954 + 7119TIP3 OH227665 -2.224 2.139 -0.716 + 7119TIP3 H127666 -2.155 2.070 -0.711 + 7119TIP3 H227667 -2.236 2.156 -0.622 + 7120TIP3 OH227668 -1.786 2.271 -2.195 + 7120TIP3 H127669 -1.847 2.220 -2.140 + 7120TIP3 H227670 -1.756 2.203 -2.259 + 7121TIP3 OH227671 -1.866 2.047 -0.975 + 7121TIP3 H127672 -1.916 2.126 -0.948 + 7121TIP3 H227673 -1.797 2.085 -1.033 + 7122TIP3 OH227674 -1.692 2.071 -2.370 + 7122TIP3 H127675 -1.697 2.081 -2.467 + 7122TIP3 H227676 -1.595 2.070 -2.356 + 7123TIP3 OH227677 -1.325 2.327 -0.608 + 7123TIP3 H127678 -1.240 2.302 -0.649 + 7123TIP3 H227679 -1.362 2.241 -0.585 + 7124TIP3 OH227680 -0.738 2.325 -2.437 + 7124TIP3 H127681 -0.749 2.284 -2.524 + 7124TIP3 H227682 -0.750 2.419 -2.460 + 7125TIP3 OH227683 -1.806 1.776 -0.859 + 7125TIP3 H127684 -1.792 1.711 -0.930 + 7125TIP3 H227685 -1.821 1.858 -0.910 + 7126TIP3 OH227686 -1.766 1.619 -1.108 + 7126TIP3 H127687 -1.711 1.666 -1.173 + 7126TIP3 H227688 -1.855 1.626 -1.147 + 7127TIP3 OH227689 -1.615 2.167 -1.074 + 7127TIP3 H127690 -1.530 2.161 -1.119 + 7127TIP3 H227691 -1.645 2.256 -1.101 + 7128TIP3 OH227692 -1.163 1.962 -0.588 + 7128TIP3 H127693 -1.125 1.874 -0.576 + 7128TIP3 H227694 -1.083 2.014 -0.603 + 7129TIP3 OH227695 -1.058 2.238 -0.721 + 7129TIP3 H127696 -1.087 2.301 -0.790 + 7129TIP3 H227697 -0.965 2.226 -0.748 + 7130TIP3 OH227698 -1.982 1.957 -0.675 + 7130TIP3 H127699 -2.042 1.882 -0.671 + 7130TIP3 H227700 -1.903 1.920 -0.719 + 7131TIP3 OH227701 -1.741 1.337 -1.054 + 7131TIP3 H127702 -1.720 1.431 -1.043 + 7131TIP3 H227703 -1.771 1.335 -1.145 + 7132TIP3 OH227704 -1.551 1.804 -0.707 + 7132TIP3 H127705 -1.579 1.781 -0.617 + 7132TIP3 H227706 -1.631 1.779 -0.757 + 7133TIP3 OH227707 -2.141 1.690 -0.705 + 7133TIP3 H127708 -2.114 1.610 -0.750 + 7133TIP3 H227709 -2.141 1.658 -0.612 + 7134TIP3 OH227710 -1.679 1.458 -0.585 + 7134TIP3 H127711 -1.631 1.417 -0.658 + 7134TIP3 H227712 -1.691 1.550 -0.609 + 7135TIP3 OH227713 -2.322 2.632 -2.300 + 7135TIP3 H127714 -2.227 2.656 -2.293 + 7135TIP3 H227715 -2.320 2.560 -2.365 + 7136TIP3 OH227716 -2.422 3.152 -1.833 + 7136TIP3 H127717 -2.495 3.117 -1.887 + 7136TIP3 H227718 -2.415 3.087 -1.762 + 7137TIP3 OH227719 -2.384 2.954 -1.628 + 7137TIP3 H127720 -2.427 2.875 -1.594 + 7137TIP3 H227721 -2.347 2.992 -1.546 + 7138TIP3 OH227722 -0.615 3.071 -1.336 + 7138TIP3 H127723 -0.611 3.081 -1.240 + 7138TIP3 H227724 -0.544 3.130 -1.365 + 7139TIP3 OH227725 -0.639 3.028 -1.048 + 7139TIP3 H127726 -0.692 2.953 -1.082 + 7139TIP3 H227727 -0.587 2.983 -0.979 + 7140TIP3 OH227728 -0.852 2.574 -0.611 + 7140TIP3 H127729 -0.922 2.569 -0.546 + 7140TIP3 H227730 -0.796 2.647 -0.576 + 7141TIP3 OH227731 -0.696 2.462 -2.044 + 7141TIP3 H127732 -0.607 2.497 -2.024 + 7141TIP3 H227733 -0.706 2.399 -1.970 + 7142TIP3 OH227734 -0.649 2.257 -1.842 + 7142TIP3 H127735 -0.720 2.203 -1.803 + 7142TIP3 H227736 -0.584 2.265 -1.770 + 7143TIP3 OH227737 -0.679 2.505 -1.345 + 7143TIP3 H127738 -0.617 2.457 -1.403 + 7143TIP3 H227739 -0.672 2.596 -1.378 + 7144TIP3 OH227740 -0.810 2.797 -1.122 + 7144TIP3 H127741 -0.882 2.839 -1.073 + 7144TIP3 H227742 -0.857 2.763 -1.202 + 7145TIP3 OH227743 -0.631 2.202 -2.187 + 7145TIP3 H127744 -0.680 2.231 -2.266 + 7145TIP3 H227745 -0.642 2.279 -2.129 + 7146TIP3 OH227746 -0.803 1.959 -2.362 + 7146TIP3 H127747 -0.776 2.019 -2.433 + 7146TIP3 H227748 -0.825 1.877 -2.410 + 7147TIP3 OH227749 -0.863 2.072 -1.765 + 7147TIP3 H127750 -0.867 1.976 -1.780 + 7147TIP3 H227751 -0.898 2.081 -1.674 + 7148TIP3 OH227752 -0.778 2.242 -0.819 + 7148TIP3 H127753 -0.702 2.183 -0.819 + 7148TIP3 H227754 -0.739 2.326 -0.849 + 7149TIP3 OH227755 -0.854 1.693 -2.439 + 7149TIP3 H127756 -0.791 1.645 -2.382 + 7149TIP3 H227757 -0.932 1.636 -2.441 + 7150TIP3 OH227758 -0.876 1.820 -1.946 + 7150TIP3 H127759 -0.850 1.726 -1.940 + 7150TIP3 H227760 -0.795 1.857 -1.987 + 7151TIP3 OH227761 -0.848 1.880 -1.400 + 7151TIP3 H127762 -0.751 1.888 -1.403 + 7151TIP3 H227763 -0.861 1.881 -1.304 + 7152TIP3 OH227764 -0.840 1.946 -1.127 + 7152TIP3 H127765 -0.909 1.991 -1.076 + 7152TIP3 H227766 -0.770 2.013 -1.131 + 7153TIP3 OH227767 -2.408 1.790 -0.756 + 7153TIP3 H127768 -2.315 1.765 -0.736 + 7153TIP3 H227769 -2.455 1.709 -0.731 + 7154TIP3 OH227770 -0.826 1.541 -1.948 + 7154TIP3 H127771 -0.814 1.507 -1.857 + 7154TIP3 H227772 -0.905 1.492 -1.976 + 7155TIP3 OH227773 -2.291 1.625 -1.479 + 7155TIP3 H127774 -2.241 1.543 -1.467 + 7155TIP3 H227775 -2.230 1.692 -1.444 + 7156TIP3 OH227776 -2.453 1.928 -1.376 + 7156TIP3 H127777 -2.394 1.927 -1.453 + 7156TIP3 H227778 -2.409 1.990 -1.317 + 7157TIP3 OH227779 -0.631 1.590 -2.285 + 7157TIP3 H127780 -0.598 1.510 -2.328 + 7157TIP3 H227781 -0.549 1.641 -2.271 + 7158TIP3 OH227782 -2.406 1.569 -1.955 + 7158TIP3 H127783 -2.499 1.566 -1.982 + 7158TIP3 H227784 -2.364 1.622 -2.026 + 7159TIP3 OH227785 -0.938 3.078 -1.755 + 7159TIP3 H127786 -0.889 3.063 -1.837 + 7159TIP3 H227787 -0.875 3.128 -1.702 + 7160TIP3 OH227788 -2.200 2.760 -0.679 + 7160TIP3 H127789 -2.272 2.760 -0.744 + 7160TIP3 H227790 -2.247 2.755 -0.595 + 7161TIP3 OH227791 -1.917 2.857 -1.117 + 7161TIP3 H127792 -1.948 2.944 -1.150 + 7161TIP3 H227793 -1.821 2.868 -1.132 + 7162TIP3 OH227794 -1.465 2.986 -0.812 + 7162TIP3 H127795 -1.452 2.975 -0.717 + 7162TIP3 H227796 -1.384 3.034 -0.838 + 7163TIP3 OH227797 -1.238 3.134 -0.889 + 7163TIP3 H127798 -1.168 3.070 -0.911 + 7163TIP3 H227799 -1.208 3.166 -0.802 + 7164TIP3 OH227800 -2.183 3.149 -1.080 + 7164TIP3 H127801 -2.239 3.215 -1.126 + 7164TIP3 H227802 -2.214 3.161 -0.989 + 7165TIP3 OH227803 -1.932 3.128 -1.227 + 7165TIP3 H127804 -2.015 3.153 -1.183 + 7165TIP3 H227805 -1.923 3.199 -1.294 + 7166TIP3 OH227806 -1.457 3.131 -1.269 + 7166TIP3 H127807 -1.491 3.175 -1.349 + 7166TIP3 H227808 -1.446 3.207 -1.209 + 7167TIP3 OH227809 -1.223 3.002 -1.179 + 7167TIP3 H127810 -1.308 3.039 -1.211 + 7167TIP3 H227811 -1.167 3.081 -1.179 + 7168TIP3 OH227812 -0.968 3.175 -1.159 + 7168TIP3 H127813 -0.974 3.270 -1.179 + 7168TIP3 H227814 -0.943 3.140 -1.246 + 7169TIP3 OH227815 -2.226 3.030 -1.390 + 7169TIP3 H127816 -2.229 2.981 -1.305 + 7169TIP3 H227817 -2.144 2.993 -1.428 + 7170TIP3 OH227818 -2.020 2.910 -1.541 + 7170TIP3 H127819 -2.028 2.816 -1.518 + 7170TIP3 H227820 -1.928 2.931 -1.515 + 7171TIP3 OH227821 -1.749 2.953 -1.453 + 7171TIP3 H127822 -1.723 2.862 -1.475 + 7171TIP3 H227823 -1.737 2.954 -1.357 + 7172TIP3 OH227824 -1.419 1.535 -1.519 + 7172TIP3 H127825 -1.485 1.465 -1.506 + 7172TIP3 H227826 -1.356 1.491 -1.579 + 7173TIP3 OH227827 -0.924 1.362 -1.462 + 7173TIP3 H127828 -0.838 1.370 -1.505 + 7173TIP3 H227829 -0.986 1.362 -1.537 + 7174TIP3 OH227830 -0.713 1.454 -1.688 + 7174TIP3 H127831 -0.639 1.411 -1.735 + 7174TIP3 H227832 -0.679 1.545 -1.676 + 7175TIP3 OH227833 -2.167 1.417 -1.730 + 7175TIP3 H127834 -2.253 1.405 -1.774 + 7175TIP3 H227835 -2.129 1.328 -1.737 + 7176TIP3 OH227836 -2.294 1.365 -2.181 + 7176TIP3 H127837 -2.244 1.431 -2.232 + 7176TIP3 H227838 -2.335 1.418 -2.111 + 7177TIP3 OH227839 -1.730 1.393 -1.778 + 7177TIP3 H127840 -1.637 1.420 -1.790 + 7177TIP3 H227841 -1.734 1.380 -1.683 + 7178TIP3 OH227842 -1.174 1.404 -1.639 + 7178TIP3 H127843 -1.138 1.389 -1.727 + 7178TIP3 H227844 -1.207 1.316 -1.615 + 7179TIP3 OH227845 -1.058 1.401 -2.044 + 7179TIP3 H127846 -1.140 1.453 -2.053 + 7179TIP3 H227847 -1.093 1.314 -2.016 + 7180TIP3 OH227848 -2.281 2.958 -2.059 + 7180TIP3 H127849 -2.340 2.950 -2.136 + 7180TIP3 H227850 -2.276 3.055 -2.053 + 7181TIP3 OH227851 -2.123 1.548 -2.336 + 7181TIP3 H127852 -2.061 1.493 -2.387 + 7181TIP3 H227853 -2.065 1.582 -2.265 + 7182TIP3 OH227854 -1.608 1.561 -2.078 + 7182TIP3 H127855 -1.581 1.505 -2.003 + 7182TIP3 H227856 -1.593 1.649 -2.039 + 7183TIP3 OH227857 -1.401 3.109 -2.252 + 7183TIP3 H127858 -1.307 3.126 -2.262 + 7183TIP3 H227859 -1.423 3.056 -2.330 + 7184TIP3 OH227860 -0.755 3.047 -1.994 + 7184TIP3 H127861 -0.781 2.964 -2.038 + 7184TIP3 H227862 -0.769 3.112 -2.065 + 7185TIP3 OH227863 -2.139 3.046 -2.383 + 7185TIP3 H127864 -2.153 3.086 -2.296 + 7185TIP3 H227865 -2.053 3.002 -2.372 + 7186TIP3 OH227866 -0.809 2.923 -0.753 + 7186TIP3 H127867 -0.884 2.902 -0.812 + 7186TIP3 H227868 -0.827 3.017 -0.733 + 7187TIP3 OH227869 0.497 2.233 -1.443 + 7187TIP3 H127870 0.489 2.176 -1.365 + 7187TIP3 H227871 0.474 2.173 -1.515 + 7188TIP3 OH227872 -0.266 2.168 -1.250 + 7188TIP3 H127873 -0.247 2.105 -1.180 + 7188TIP3 H227874 -0.185 2.222 -1.249 + 7189TIP3 OH227875 0.878 2.518 -1.603 + 7189TIP3 H127876 0.829 2.442 -1.570 + 7189TIP3 H227877 0.894 2.569 -1.522 + 7190TIP3 OH227878 -0.167 2.673 -1.445 + 7190TIP3 H127879 -0.212 2.586 -1.452 + 7190TIP3 H227880 -0.099 2.649 -1.380 + 7191TIP3 OH227881 -0.497 1.997 -1.878 + 7191TIP3 H127882 -0.536 2.085 -1.872 + 7191TIP3 H227883 -0.567 1.948 -1.924 + 7192TIP3 OH227884 -0.402 2.227 -1.676 + 7192TIP3 H127885 -0.383 2.144 -1.629 + 7192TIP3 H227886 -0.324 2.234 -1.733 + 7193TIP3 OH227887 0.570 3.045 -1.543 + 7193TIP3 H127888 0.627 2.974 -1.580 + 7193TIP3 H227889 0.548 3.006 -1.457 + 7194TIP3 OH227890 0.340 2.486 -1.377 + 7194TIP3 H127891 0.372 2.420 -1.440 + 7194TIP3 H227892 0.423 2.500 -1.327 + 7195TIP3 OH227893 1.213 1.642 -1.314 + 7195TIP3 H127894 1.235 1.705 -1.244 + 7195TIP3 H227895 1.274 1.673 -1.384 + 7196TIP3 OH227896 0.658 1.911 -1.335 + 7196TIP3 H127897 0.693 1.820 -1.338 + 7196TIP3 H227898 0.667 1.939 -1.427 + 7197TIP3 OH227899 -0.049 1.698 -1.615 + 7197TIP3 H127900 -0.036 1.792 -1.632 + 7197TIP3 H227901 -0.079 1.665 -1.701 + 7198TIP3 OH227902 0.757 1.739 -1.789 + 7198TIP3 H127903 0.813 1.700 -1.719 + 7198TIP3 H227904 0.824 1.783 -1.843 + 7199TIP3 OH227905 -0.326 1.970 -1.547 + 7199TIP3 H127906 -0.257 1.920 -1.503 + 7199TIP3 H227907 -0.325 1.930 -1.636 + 7200TIP3 OH227908 0.173 2.128 -1.611 + 7200TIP3 H127909 0.238 2.070 -1.567 + 7200TIP3 H227910 0.126 2.063 -1.666 + 7201TIP3 OH227911 1.289 1.784 -1.043 + 7201TIP3 H127912 1.228 1.851 -1.078 + 7201TIP3 H227913 1.242 1.756 -0.963 + 7202TIP3 OH227914 0.610 2.590 -1.859 + 7202TIP3 H127915 0.574 2.518 -1.911 + 7202TIP3 H227916 0.538 2.655 -1.852 + 7203TIP3 OH227917 0.147 2.385 -1.185 + 7203TIP3 H127918 0.070 2.444 -1.173 + 7203TIP3 H227919 0.210 2.442 -1.233 + 7204TIP3 OH227920 0.925 1.658 -1.574 + 7204TIP3 H127921 0.919 1.583 -1.515 + 7204TIP3 H227922 0.985 1.718 -1.526 + 7205TIP3 OH227923 -0.065 2.581 -1.148 + 7205TIP3 H127924 -0.063 2.678 -1.142 + 7205TIP3 H227925 -0.140 2.559 -1.089 + 7206TIP3 OH227926 -0.425 2.560 -2.022 + 7206TIP3 H127927 -0.443 2.599 -2.109 + 7206TIP3 H227928 -0.406 2.638 -1.967 + 7207TIP3 OH227929 0.920 2.691 -1.348 + 7207TIP3 H127930 0.823 2.701 -1.350 + 7207TIP3 H227931 0.948 2.775 -1.390 + 7208TIP3 OH227932 0.946 1.592 -1.200 + 7208TIP3 H127933 0.869 1.621 -1.252 + 7208TIP3 H227934 1.021 1.607 -1.260 + 7209TIP3 OH227935 0.748 2.884 -1.695 + 7209TIP3 H127936 0.791 2.800 -1.723 + 7209TIP3 H227937 0.819 2.949 -1.710 + 7210TIP3 OH227938 0.893 2.667 -1.839 + 7210TIP3 H127939 0.839 2.615 -1.901 + 7210TIP3 H227940 0.889 2.607 -1.761 + 7211TIP3 OH227941 1.047 2.553 -0.985 + 7211TIP3 H127942 1.040 2.485 -1.055 + 7211TIP3 H227943 1.062 2.634 -1.037 + 7212TIP3 OH227944 0.511 2.082 -2.309 + 7212TIP3 H127945 0.569 2.090 -2.232 + 7212TIP3 H227946 0.562 2.022 -2.365 + 7213TIP3 OH227947 1.228 2.168 -1.190 + 7213TIP3 H127948 1.155 2.233 -1.181 + 7213TIP3 H227949 1.274 2.204 -1.269 + 7214TIP3 OH227950 0.822 2.081 -1.015 + 7214TIP3 H127951 0.817 2.160 -0.958 + 7214TIP3 H227952 0.754 2.103 -1.080 + 7215TIP3 OH227953 -0.010 2.325 -1.735 + 7215TIP3 H127954 -0.046 2.274 -1.811 + 7215TIP3 H227955 0.051 2.261 -1.694 + 7216TIP3 OH227956 0.121 2.672 -1.501 + 7216TIP3 H127957 0.146 2.595 -1.555 + 7216TIP3 H227958 0.191 2.663 -1.433 + 7217TIP3 OH227959 0.024 2.210 -1.377 + 7217TIP3 H127960 0.089 2.186 -1.446 + 7217TIP3 H227961 0.081 2.253 -1.310 + 7218TIP3 OH227962 0.634 2.755 -1.324 + 7218TIP3 H127963 0.643 2.817 -1.250 + 7218TIP3 H227964 0.616 2.670 -1.279 + 7219TIP3 OH227965 0.131 2.634 -0.899 + 7219TIP3 H127966 0.081 2.700 -0.846 + 7219TIP3 H227967 0.065 2.608 -0.965 + 7220TIP3 OH227968 -0.188 2.310 -0.999 + 7220TIP3 H127969 -0.166 2.334 -0.907 + 7220TIP3 H227970 -0.275 2.270 -0.991 + 7221TIP3 OH227971 0.458 2.848 -1.803 + 7221TIP3 H127972 0.523 2.867 -1.734 + 7221TIP3 H227973 0.430 2.935 -1.834 + 7222TIP3 OH227974 -0.060 2.849 -0.815 + 7222TIP3 H127975 -0.073 2.853 -0.911 + 7222TIP3 H227976 -0.149 2.828 -0.780 + 7223TIP3 OH227977 1.066 1.355 -2.208 + 7223TIP3 H127978 0.977 1.371 -2.169 + 7223TIP3 H227979 1.102 1.445 -2.212 + 7224TIP3 OH227980 -0.126 2.197 -1.973 + 7224TIP3 H127981 -0.141 2.268 -2.037 + 7224TIP3 H227982 -0.186 2.128 -2.004 + 7225TIP3 OH227983 1.204 2.775 -2.361 + 7225TIP3 H127984 1.221 2.867 -2.334 + 7225TIP3 H227985 1.290 2.733 -2.340 + 7226TIP3 OH227986 -0.515 2.458 -1.104 + 7226TIP3 H127987 -0.560 2.463 -1.191 + 7226TIP3 H227988 -0.502 2.363 -1.096 + 7227TIP3 OH227989 -0.512 2.753 -1.413 + 7227TIP3 H127990 -0.420 2.730 -1.400 + 7227TIP3 H227991 -0.526 2.817 -1.341 + 7228TIP3 OH227992 1.328 2.815 -0.835 + 7228TIP3 H127993 1.318 2.720 -0.852 + 7228TIP3 H227994 1.237 2.838 -0.805 + 7229TIP3 OH227995 0.392 2.741 -0.959 + 7229TIP3 H127996 0.400 2.822 -0.905 + 7229TIP3 H227997 0.304 2.708 -0.933 + 7230TIP3 OH227998 0.417 3.117 -1.954 + 7230TIP3 H127999 0.422 3.123 -2.052 + 7230TIP3 H228000 0.426 3.210 -1.927 + 7231TIP3 OH228001 0.754 3.063 -2.239 + 7231TIP3 H128002 0.809 2.996 -2.284 + 7231TIP3 H228003 0.748 3.024 -2.150 + 7232TIP3 OH228004 0.693 3.007 -1.957 + 7232TIP3 H128005 0.597 3.013 -1.946 + 7232TIP3 H228006 0.713 2.930 -1.900 + 7233TIP3 OH228007 1.036 1.973 -0.812 + 7233TIP3 H128008 0.970 2.009 -0.872 + 7233TIP3 H228009 1.034 1.878 -0.834 + 7234TIP3 OH228010 -0.294 2.613 -0.976 + 7234TIP3 H128011 -0.264 2.562 -0.899 + 7234TIP3 H228012 -0.366 2.557 -1.011 + 7235TIP3 OH228013 0.035 1.435 -1.384 + 7235TIP3 H128014 -0.049 1.396 -1.410 + 7235TIP3 H228015 0.010 1.514 -1.338 + 7236TIP3 OH228016 0.858 2.254 -2.342 + 7236TIP3 H128017 0.843 2.255 -2.438 + 7236TIP3 H228018 0.940 2.305 -2.333 + 7237TIP3 OH228019 0.453 1.668 -2.318 + 7237TIP3 H128020 0.396 1.674 -2.240 + 7237TIP3 H228021 0.398 1.612 -2.375 + 7238TIP3 OH228022 0.004 1.954 -1.775 + 7238TIP3 H128023 -0.090 1.936 -1.790 + 7238TIP3 H228024 0.042 1.927 -1.861 + 7239TIP3 OH228025 0.623 1.958 -1.643 + 7239TIP3 H128026 0.630 2.032 -1.709 + 7239TIP3 H228027 0.658 1.885 -1.697 + 7240TIP3 OH228028 0.096 1.729 -2.418 + 7240TIP3 H128029 0.060 1.683 -2.340 + 7240TIP3 H228030 0.020 1.733 -2.477 + 7241TIP3 OH228031 -0.570 1.700 -1.707 + 7241TIP3 H128032 -0.504 1.701 -1.635 + 7241TIP3 H228033 -0.520 1.664 -1.782 + 7242TIP3 OH228034 -0.414 1.747 -2.146 + 7242TIP3 H128035 -0.356 1.796 -2.208 + 7242TIP3 H228036 -0.482 1.814 -2.127 + 7243TIP3 OH228037 0.553 2.112 -1.169 + 7243TIP3 H128038 0.601 2.048 -1.225 + 7243TIP3 H228039 0.521 2.053 -1.098 + 7244TIP3 OH228040 0.262 1.702 -1.675 + 7244TIP3 H128041 0.168 1.705 -1.651 + 7244TIP3 H228042 0.304 1.710 -1.588 + 7245TIP3 OH228043 -0.263 1.834 -1.807 + 7245TIP3 H128044 -0.346 1.860 -1.851 + 7245TIP3 H228045 -0.236 1.754 -1.856 + 7246TIP3 OH228046 0.109 1.866 -2.035 + 7246TIP3 H128047 0.205 1.880 -2.030 + 7246TIP3 H228048 0.081 1.923 -2.109 + 7247TIP3 OH228049 0.690 1.620 -1.340 + 7247TIP3 H128050 0.618 1.625 -1.276 + 7247TIP3 H228051 0.640 1.595 -1.421 + 7248TIP3 OH228052 -0.052 1.988 -2.265 + 7248TIP3 H128053 -0.107 1.952 -2.336 + 7248TIP3 H228054 0.031 2.006 -2.311 + 7249TIP3 OH228055 1.019 3.201 -0.703 + 7249TIP3 H128056 1.043 3.246 -0.786 + 7249TIP3 H228057 1.090 3.231 -0.644 + 7250TIP3 OH228058 -0.183 2.455 -0.739 + 7250TIP3 H128059 -0.111 2.469 -0.676 + 7250TIP3 H228060 -0.259 2.463 -0.680 + 7251TIP3 OH228061 0.370 1.936 -1.468 + 7251TIP3 H128062 0.449 1.919 -1.521 + 7251TIP3 H228063 0.388 1.887 -1.386 + 7252TIP3 OH228064 -0.098 1.600 -1.875 + 7252TIP3 H128065 -0.141 1.516 -1.853 + 7252TIP3 H228066 -0.013 1.570 -1.911 + 7253TIP3 OH228067 0.294 2.448 -2.065 + 7253TIP3 H128068 0.240 2.380 -2.109 + 7253TIP3 H228069 0.306 2.413 -1.976 + 7254TIP3 OH228070 1.015 2.363 -1.200 + 7254TIP3 H128071 1.065 2.416 -1.266 + 7254TIP3 H228072 0.930 2.349 -1.246 + 7255TIP3 OH228073 0.722 1.732 -2.312 + 7255TIP3 H128074 0.624 1.726 -2.311 + 7255TIP3 H228075 0.739 1.805 -2.248 + 7256TIP3 OH228076 0.448 2.444 -0.936 + 7256TIP3 H128077 0.425 2.418 -0.846 + 7256TIP3 H228078 0.422 2.537 -0.938 + 7257TIP3 OH228079 0.769 1.928 -2.124 + 7257TIP3 H128080 0.831 1.914 -2.050 + 7257TIP3 H228081 0.769 2.025 -2.126 + 7258TIP3 OH228082 -0.188 2.375 -1.486 + 7258TIP3 H128083 -0.132 2.372 -1.565 + 7258TIP3 H228084 -0.161 2.293 -1.443 + 7259TIP3 OH228085 0.533 2.592 -2.193 + 7259TIP3 H128086 0.508 2.667 -2.137 + 7259TIP3 H228087 0.485 2.519 -2.151 + 7260TIP3 OH228088 -0.458 2.188 -0.928 + 7260TIP3 H128089 -0.459 2.113 -0.866 + 7260TIP3 H228090 -0.516 2.157 -0.999 + 7261TIP3 OH228091 0.250 2.147 -0.754 + 7261TIP3 H128092 0.224 2.133 -0.846 + 7261TIP3 H228093 0.346 2.143 -0.759 + 7262TIP3 OH228094 0.683 2.711 -0.997 + 7262TIP3 H128095 0.586 2.717 -1.002 + 7262TIP3 H228096 0.699 2.733 -0.904 + 7263TIP3 OH228097 1.238 1.911 -2.119 + 7263TIP3 H128098 1.180 1.895 -2.196 + 7263TIP3 H228099 1.250 2.007 -2.130 + 7264TIP3 OH228100 1.281 2.517 -0.839 + 7264TIP3 H128101 1.187 2.537 -0.858 + 7264TIP3 H228102 1.315 2.499 -0.928 + 7265TIP3 OH228103 1.057 2.772 -2.108 + 7265TIP3 H128104 1.031 2.695 -2.055 + 7265TIP3 H228105 1.111 2.732 -2.178 + 7266TIP3 OH228106 0.780 2.305 -1.367 + 7266TIP3 H128107 0.688 2.291 -1.397 + 7266TIP3 H228108 0.825 2.234 -1.418 + 7267TIP3 OH228109 -0.356 2.194 -2.305 + 7267TIP3 H128110 -0.297 2.262 -2.266 + 7267TIP3 H228111 -0.443 2.225 -2.274 + 7268TIP3 OH228112 0.199 2.527 -1.754 + 7268TIP3 H128113 0.174 2.589 -1.822 + 7268TIP3 H228114 0.141 2.450 -1.768 + 7269TIP3 OH228115 0.241 2.907 -1.175 + 7269TIP3 H128116 0.295 2.983 -1.204 + 7269TIP3 H228117 0.305 2.856 -1.123 + 7270TIP3 OH228118 0.585 2.486 -1.215 + 7270TIP3 H128119 0.557 2.455 -1.127 + 7270TIP3 H228120 0.657 2.424 -1.236 + 7271TIP3 OH228121 0.812 2.606 -2.310 + 7271TIP3 H128122 0.847 2.559 -2.231 + 7271TIP3 H228123 0.717 2.598 -2.290 + 7272TIP3 OH228124 0.879 2.942 -0.972 + 7272TIP3 H128125 0.805 2.895 -1.014 + 7272TIP3 H228126 0.890 3.020 -1.029 + 7273TIP3 OH228127 1.276 3.042 -2.266 + 7273TIP3 H128128 1.347 3.105 -2.288 + 7273TIP3 H228129 1.200 3.102 -2.269 + 7274TIP3 OH228130 0.888 2.462 -2.068 + 7274TIP3 H128131 0.850 2.386 -2.021 + 7274TIP3 H228132 0.983 2.454 -2.049 + 7275TIP3 OH228133 -0.351 2.850 -1.167 + 7275TIP3 H128134 -0.330 2.760 -1.139 + 7275TIP3 H228135 -0.343 2.897 -1.083 + 7276TIP3 OH228136 0.228 2.723 -2.458 + 7276TIP3 H128137 0.252 2.646 -2.513 + 7276TIP3 H228138 0.190 2.679 -2.380 + 7277TIP3 OH228139 0.123 2.662 -2.179 + 7277TIP3 H128140 0.178 2.606 -2.122 + 7277TIP3 H228141 0.138 2.752 -2.144 + 7278TIP3 OH228142 -0.211 2.417 -2.151 + 7278TIP3 H128143 -0.279 2.459 -2.096 + 7278TIP3 H228144 -0.162 2.496 -2.182 + 7279TIP3 OH228145 0.627 1.609 -2.026 + 7279TIP3 H128146 0.638 1.667 -2.103 + 7279TIP3 H228147 0.671 1.660 -1.957 + 7280TIP3 OH228148 0.406 2.847 -2.123 + 7280TIP3 H128149 0.320 2.890 -2.118 + 7280TIP3 H228150 0.440 2.877 -2.209 + 7281TIP3 OH228151 0.391 1.824 -1.925 + 7281TIP3 H128152 0.465 1.885 -1.910 + 7281TIP3 H228153 0.354 1.813 -1.835 + 7282TIP3 OH228154 0.439 1.901 -1.013 + 7282TIP3 H128155 0.405 1.930 -0.928 + 7282TIP3 H228156 0.462 1.809 -0.996 + 7283TIP3 OH228157 0.429 1.512 -1.832 + 7283TIP3 H128158 0.399 1.587 -1.778 + 7283TIP3 H228159 0.498 1.553 -1.888 + 7284TIP3 OH228160 0.121 2.943 -2.106 + 7284TIP3 H128161 0.113 3.012 -2.175 + 7284TIP3 H228162 0.114 2.997 -2.027 + 7285TIP3 OH228163 0.001 1.612 -2.186 + 7285TIP3 H128164 0.002 1.689 -2.126 + 7285TIP3 H228165 0.082 1.566 -2.158 + 7286TIP3 OH228166 1.026 1.716 -0.936 + 7286TIP3 H128167 0.931 1.702 -0.942 + 7286TIP3 H228168 1.053 1.678 -1.021 + 7287TIP3 OH228169 0.869 2.083 -1.512 + 7287TIP3 H128170 0.801 2.042 -1.568 + 7287TIP3 H228171 0.926 2.007 -1.487 + 7288TIP3 OH228172 -0.155 2.693 -2.272 + 7288TIP3 H128173 -0.082 2.747 -2.237 + 7288TIP3 H228174 -0.106 2.643 -2.341 + 7289TIP3 OH228175 -0.342 1.916 -2.368 + 7289TIP3 H128176 -0.332 2.009 -2.341 + 7289TIP3 H228177 -0.432 1.915 -2.404 + 7290TIP3 OH228178 0.982 2.973 -1.385 + 7290TIP3 H128179 0.970 3.056 -1.434 + 7290TIP3 H228180 1.074 2.981 -1.358 + 7291TIP3 OH228181 -0.287 1.385 -1.474 + 7291TIP3 H128182 -0.275 1.389 -1.570 + 7291TIP3 H228183 -0.299 1.291 -1.456 + 7292TIP3 OH228184 -0.319 2.804 -1.843 + 7292TIP3 H128185 -0.405 2.836 -1.812 + 7292TIP3 H228186 -0.313 2.850 -1.929 + 7293TIP3 OH228187 -0.425 3.057 -0.745 + 7293TIP3 H128188 -0.368 3.030 -0.670 + 7293TIP3 H228189 -0.466 2.972 -0.769 + 7294TIP3 OH228190 0.043 2.967 -0.565 + 7294TIP3 H128191 0.111 2.903 -0.540 + 7294TIP3 H228192 0.022 2.938 -0.656 + 7295TIP3 OH228193 0.450 2.888 -2.410 + 7295TIP3 H128194 0.375 2.827 -2.423 + 7295TIP3 H228195 0.522 2.835 -2.448 + 7296TIP3 OH228196 0.688 2.792 -0.704 + 7296TIP3 H128197 0.655 2.708 -0.668 + 7296TIP3 H228198 0.760 2.814 -0.642 + 7297TIP3 OH228199 0.910 2.878 -2.403 + 7297TIP3 H128200 0.925 2.799 -2.349 + 7297TIP3 H228201 0.991 2.881 -2.457 + 7298TIP3 OH228202 -0.469 2.404 -0.629 + 7298TIP3 H128203 -0.428 2.331 -0.676 + 7298TIP3 H228204 -0.523 2.447 -0.698 + 7299TIP3 OH228205 -0.009 2.465 -2.427 + 7299TIP3 H128206 0.009 2.406 -2.352 + 7299TIP3 H228207 0.077 2.462 -2.473 + 7300TIP3 OH228208 0.237 2.430 -0.695 + 7300TIP3 H128209 0.190 2.454 -0.776 + 7300TIP3 H228210 0.235 2.332 -0.696 + 7301TIP3 OH228211 0.522 2.589 -2.470 + 7301TIP3 H128212 0.517 2.589 -2.372 + 7301TIP3 H228213 0.504 2.495 -2.489 + 7302TIP3 OH228214 0.769 2.408 -0.962 + 7302TIP3 H128215 0.848 2.459 -0.986 + 7302TIP3 H228216 0.701 2.477 -0.965 + 7303TIP3 OH228217 0.097 2.275 -2.200 + 7303TIP3 H128218 0.043 2.218 -2.142 + 7303TIP3 H228219 0.134 2.209 -2.262 + 7304TIP3 OH228220 0.206 2.080 -2.365 + 7304TIP3 H128221 0.199 2.064 -2.460 + 7304TIP3 H228222 0.302 2.078 -2.351 + 7305TIP3 OH228223 0.539 2.303 -0.639 + 7305TIP3 H128224 0.635 2.301 -0.651 + 7305TIP3 H228225 0.526 2.237 -0.571 + 7306TIP3 OH228226 1.140 2.325 -2.435 + 7306TIP3 H128227 1.123 2.282 -2.520 + 7306TIP3 H228228 1.129 2.419 -2.459 + 7307TIP3 OH228229 0.265 2.157 -1.054 + 7307TIP3 H128230 0.346 2.150 -1.107 + 7307TIP3 H228231 0.230 2.243 -1.087 + 7308TIP3 OH228232 0.845 2.253 -0.753 + 7308TIP3 H128233 0.809 2.316 -0.819 + 7308TIP3 H228234 0.936 2.243 -0.788 + 7309TIP3 OH228235 0.173 3.190 -2.257 + 7309TIP3 H128236 0.268 3.206 -2.249 + 7309TIP3 H228237 0.153 3.239 -2.338 + 7310TIP3 OH228238 -0.435 2.634 -2.301 + 7310TIP3 H128239 -0.340 2.653 -2.292 + 7310TIP3 H228240 -0.435 2.558 -2.362 + 7311TIP3 OH228241 -0.534 3.155 -1.834 + 7311TIP3 H128242 -0.607 3.123 -1.890 + 7311TIP3 H228243 -0.531 3.086 -1.765 + 7312TIP3 OH228244 -0.501 2.954 -1.635 + 7312TIP3 H128245 -0.539 2.871 -1.602 + 7312TIP3 H228246 -0.474 2.993 -1.551 + 7313TIP3 OH228247 1.256 3.090 -1.335 + 7313TIP3 H128248 1.270 3.082 -1.240 + 7313TIP3 H228249 1.345 3.112 -1.366 + 7314TIP3 OH228250 1.245 3.029 -1.047 + 7314TIP3 H128251 1.194 2.953 -1.081 + 7314TIP3 H228252 1.301 2.983 -0.982 + 7315TIP3 OH228253 1.044 2.572 -0.618 + 7315TIP3 H128254 0.957 2.577 -0.576 + 7315TIP3 H228255 1.090 2.651 -0.585 + 7316TIP3 OH228256 1.183 2.464 -2.045 + 7316TIP3 H128257 1.274 2.494 -2.026 + 7316TIP3 H228258 1.172 2.399 -1.972 + 7317TIP3 OH228259 1.231 2.260 -1.849 + 7317TIP3 H128260 1.163 2.202 -1.809 + 7317TIP3 H228261 1.297 2.268 -1.778 + 7318TIP3 OH228262 1.204 2.509 -1.346 + 7318TIP3 H128263 1.264 2.457 -1.403 + 7318TIP3 H228264 1.217 2.599 -1.380 + 7319TIP3 OH228265 1.076 2.803 -1.126 + 7319TIP3 H128266 1.003 2.838 -1.073 + 7319TIP3 H228267 1.030 2.762 -1.202 + 7320TIP3 OH228268 1.262 2.205 -2.190 + 7320TIP3 H128269 1.205 2.231 -2.265 + 7320TIP3 H228270 1.244 2.276 -2.127 + 7321TIP3 OH228271 1.095 1.951 -2.363 + 7321TIP3 H128272 1.106 2.021 -2.428 + 7321TIP3 H228273 1.061 1.878 -2.417 + 7322TIP3 OH228274 1.040 2.071 -1.767 + 7322TIP3 H128275 0.997 1.992 -1.803 + 7322TIP3 H228276 0.967 2.112 -1.717 + 7323TIP3 OH228277 -0.484 2.293 -1.395 + 7323TIP3 H128278 -0.457 2.294 -1.488 + 7323TIP3 H228279 -0.400 2.268 -1.352 + 7324TIP3 OH228280 1.103 2.264 -0.850 + 7324TIP3 H128281 1.168 2.193 -0.840 + 7324TIP3 H228282 1.159 2.342 -0.861 + 7325TIP3 OH228283 1.283 2.074 -0.747 + 7325TIP3 H128284 1.196 2.030 -0.742 + 7325TIP3 H228285 1.344 2.001 -0.727 + 7326TIP3 OH228286 1.025 1.673 -2.454 + 7326TIP3 H128287 1.090 1.645 -2.386 + 7326TIP3 H228288 0.941 1.653 -2.412 + 7327TIP3 OH228289 0.994 1.821 -1.947 + 7327TIP3 H128290 1.029 1.730 -1.941 + 7327TIP3 H228291 1.070 1.867 -1.988 + 7328TIP3 OH228292 1.032 1.875 -1.409 + 7328TIP3 H128293 1.128 1.891 -1.415 + 7328TIP3 H228294 1.020 1.890 -1.313 + 7329TIP3 OH228295 1.043 1.948 -1.139 + 7329TIP3 H128296 0.963 1.987 -1.097 + 7329TIP3 H228297 1.100 2.027 -1.148 + 7330TIP3 OH228298 1.060 1.539 -1.939 + 7330TIP3 H128299 1.060 1.503 -1.848 + 7330TIP3 H228300 0.981 1.493 -1.975 + 7331TIP3 OH228301 -0.394 1.664 -1.464 + 7331TIP3 H128302 -0.365 1.572 -1.452 + 7331TIP3 H228303 -0.323 1.712 -1.421 + 7332TIP3 OH228304 -0.566 1.935 -1.370 + 7332TIP3 H128305 -0.505 1.914 -1.442 + 7332TIP3 H228306 -0.522 2.012 -1.331 + 7333TIP3 OH228307 1.251 1.592 -2.289 + 7333TIP3 H128308 1.283 1.510 -2.330 + 7333TIP3 H228309 1.334 1.641 -2.272 + 7334TIP3 OH228310 -0.517 1.561 -1.963 + 7334TIP3 H128311 -0.612 1.567 -1.982 + 7334TIP3 H228312 -0.477 1.622 -2.028 + 7335TIP3 OH228313 0.942 3.097 -1.755 + 7335TIP3 H128314 0.987 3.064 -1.834 + 7335TIP3 H228315 1.016 3.124 -1.700 + 7336TIP3 OH228316 -0.309 2.766 -0.684 + 7336TIP3 H128317 -0.383 2.760 -0.746 + 7336TIP3 H228318 -0.354 2.743 -0.599 + 7337TIP3 OH228319 -0.030 2.856 -1.119 + 7337TIP3 H128320 -0.062 2.944 -1.145 + 7337TIP3 H228321 0.066 2.868 -1.137 + 7338TIP3 OH228322 0.419 2.991 -0.812 + 7338TIP3 H128323 0.433 2.972 -0.718 + 7338TIP3 H228324 0.503 3.034 -0.837 + 7339TIP3 OH228325 0.649 3.135 -0.890 + 7339TIP3 H128326 0.717 3.071 -0.911 + 7339TIP3 H228327 0.679 3.166 -0.802 + 7340TIP3 OH228328 1.175 1.424 -0.989 + 7340TIP3 H128329 1.084 1.452 -0.973 + 7340TIP3 H228330 1.171 1.332 -0.960 + 7341TIP3 OH228331 -0.296 3.154 -1.085 + 7341TIP3 H128332 -0.357 3.219 -1.124 + 7341TIP3 H228333 -0.324 3.157 -0.993 + 7342TIP3 OH228334 -0.053 3.128 -1.238 + 7342TIP3 H128335 -0.131 3.150 -1.184 + 7342TIP3 H228336 -0.042 3.208 -1.292 + 7343TIP3 OH228337 0.427 3.135 -1.270 + 7343TIP3 H128338 0.403 3.191 -1.345 + 7343TIP3 H228339 0.440 3.203 -1.200 + 7344TIP3 OH228340 0.664 3.004 -1.178 + 7344TIP3 H128341 0.579 3.039 -1.210 + 7344TIP3 H228342 0.720 3.082 -1.178 + 7345TIP3 OH228343 0.915 3.176 -1.158 + 7345TIP3 H128344 0.913 3.271 -1.181 + 7345TIP3 H228345 0.945 3.138 -1.242 + 7346TIP3 OH228346 -0.312 3.015 -1.395 + 7346TIP3 H128347 -0.337 2.979 -1.307 + 7346TIP3 H228348 -0.221 2.984 -1.398 + 7347TIP3 OH228349 0.492 1.547 -1.528 + 7347TIP3 H128350 0.413 1.498 -1.502 + 7347TIP3 H228351 0.519 1.501 -1.609 + 7348TIP3 OH228352 1.155 1.440 -1.663 + 7348TIP3 H128353 1.226 1.402 -1.717 + 7348TIP3 H228354 1.184 1.532 -1.653 + 7349TIP3 OH228355 -0.267 1.379 -1.773 + 7349TIP3 H128356 -0.358 1.372 -1.809 + 7349TIP3 H228357 -0.242 1.287 -1.764 + 7350TIP3 OH228358 -0.407 1.362 -2.178 + 7350TIP3 H128359 -0.355 1.427 -2.228 + 7350TIP3 H228360 -0.445 1.416 -2.108 + 7351TIP3 OH228361 0.153 1.383 -1.769 + 7351TIP3 H128362 0.243 1.416 -1.783 + 7351TIP3 H228363 0.149 1.372 -1.673 + 7352TIP3 OH228364 0.822 1.401 -2.060 + 7352TIP3 H128365 0.742 1.457 -2.059 + 7352TIP3 H228366 0.790 1.320 -2.015 + 7353TIP3 OH228367 -0.389 2.959 -2.069 + 7353TIP3 H128368 -0.456 2.947 -2.139 + 7353TIP3 H228369 -0.395 3.055 -2.056 + 7354TIP3 OH228370 -0.238 1.545 -2.335 + 7354TIP3 H128371 -0.176 1.491 -2.388 + 7354TIP3 H228372 -0.178 1.581 -2.267 + 7355TIP3 OH228373 0.268 1.572 -2.071 + 7355TIP3 H128374 0.307 1.515 -2.004 + 7355TIP3 H228375 0.291 1.659 -2.037 + 7356TIP3 OH228376 0.479 3.145 -2.251 + 7356TIP3 H128377 0.576 3.142 -2.257 + 7356TIP3 H228378 0.455 3.079 -2.318 + 7357TIP3 OH228379 1.124 3.046 -1.993 + 7357TIP3 H128380 1.104 2.959 -2.034 + 7357TIP3 H228381 1.128 3.102 -2.072 + 7358TIP3 OH228382 -0.248 3.053 -2.385 + 7358TIP3 H128383 -0.273 3.083 -2.296 + 7358TIP3 H228384 -0.169 3.000 -2.369 + 7359TIP3 OH228385 1.077 2.924 -0.755 + 7359TIP3 H128386 1.003 2.903 -0.815 + 7359TIP3 H228387 1.059 3.017 -0.735 + 7360TIP3 OH228388 2.510 2.290 -1.756 + 7360TIP3 H128389 2.504 2.383 -1.728 + 7360TIP3 H228390 2.423 2.278 -1.798 + 7361TIP3 OH228391 2.390 2.229 -1.440 + 7361TIP3 H128392 2.382 2.182 -1.355 + 7361TIP3 H228393 2.352 2.164 -1.500 + 7362TIP3 OH228394 1.630 2.194 -1.268 + 7362TIP3 H128395 1.626 2.118 -1.207 + 7362TIP3 H228396 1.700 2.247 -1.226 + 7363TIP3 OH228397 2.747 2.507 -1.603 + 7363TIP3 H128398 2.712 2.439 -1.543 + 7363TIP3 H228399 2.784 2.569 -1.538 + 7364TIP3 OH228400 1.695 2.658 -1.419 + 7364TIP3 H128401 1.671 2.566 -1.443 + 7364TIP3 H228402 1.787 2.644 -1.393 + 7365TIP3 OH228403 1.393 1.994 -1.880 + 7365TIP3 H128404 1.354 2.081 -1.866 + 7365TIP3 H228405 1.319 1.946 -1.920 + 7366TIP3 OH228406 1.476 2.242 -1.692 + 7366TIP3 H128407 1.490 2.159 -1.643 + 7366TIP3 H228408 1.560 2.250 -1.739 + 7367TIP3 OH228409 2.455 3.044 -1.546 + 7367TIP3 H128410 2.514 2.973 -1.577 + 7367TIP3 H228411 2.429 3.011 -1.459 + 7368TIP3 OH228412 2.232 2.484 -1.379 + 7368TIP3 H128413 2.265 2.413 -1.436 + 7368TIP3 H228414 2.312 2.500 -1.326 + 7369TIP3 OH228415 3.102 1.635 -1.319 + 7369TIP3 H128416 3.114 1.697 -1.245 + 7369TIP3 H228417 3.164 1.673 -1.385 + 7370TIP3 OH228418 2.566 1.921 -1.329 + 7370TIP3 H128419 2.579 1.825 -1.322 + 7370TIP3 H228420 2.549 1.931 -1.424 + 7371TIP3 OH228421 1.860 1.723 -1.622 + 7371TIP3 H128422 1.871 1.809 -1.665 + 7371TIP3 H228423 1.820 1.671 -1.694 + 7372TIP3 OH228424 2.643 1.735 -1.792 + 7372TIP3 H128425 2.702 1.696 -1.723 + 7372TIP3 H228426 2.705 1.787 -1.844 + 7373TIP3 OH228427 1.528 1.992 -1.568 + 7373TIP3 H128428 1.590 1.945 -1.509 + 7373TIP3 H228429 1.537 1.942 -1.650 + 7374TIP3 OH228430 2.072 2.129 -1.622 + 7374TIP3 H128431 2.134 2.069 -1.575 + 7374TIP3 H228432 2.017 2.064 -1.670 + 7375TIP3 OH228433 3.166 1.771 -1.065 + 7375TIP3 H128434 3.125 1.852 -1.100 + 7375TIP3 H228435 3.134 1.775 -0.974 + 7376TIP3 OH228436 1.764 1.596 -1.203 + 7376TIP3 H128437 1.737 1.670 -1.260 + 7376TIP3 H228438 1.705 1.609 -1.127 + 7377TIP3 OH228439 2.494 2.579 -1.869 + 7377TIP3 H128440 2.450 2.553 -1.950 + 7377TIP3 H228441 2.444 2.659 -1.844 + 7378TIP3 OH228442 2.032 2.387 -1.190 + 7378TIP3 H128443 1.957 2.445 -1.165 + 7378TIP3 H228444 2.093 2.449 -1.233 + 7379TIP3 OH228445 2.826 1.662 -1.586 + 7379TIP3 H128446 2.784 1.602 -1.523 + 7379TIP3 H228447 2.875 1.722 -1.527 + 7380TIP3 OH228448 1.696 1.805 -1.410 + 7380TIP3 H128449 1.760 1.862 -1.361 + 7380TIP3 H228450 1.756 1.766 -1.477 + 7381TIP3 OH228451 1.829 2.574 -1.120 + 7381TIP3 H128452 1.825 2.668 -1.147 + 7381TIP3 H228453 1.744 2.565 -1.074 + 7382TIP3 OH228454 1.462 2.545 -2.031 + 7382TIP3 H128455 1.439 2.595 -2.111 + 7382TIP3 H228456 1.477 2.614 -1.963 + 7383TIP3 OH228457 2.806 2.675 -1.357 + 7383TIP3 H128458 2.714 2.706 -1.354 + 7383TIP3 H228459 2.852 2.753 -1.392 + 7384TIP3 OH228460 2.841 1.576 -1.195 + 7384TIP3 H128461 2.763 1.612 -1.240 + 7384TIP3 H228462 2.911 1.587 -1.263 + 7385TIP3 OH228463 2.149 1.352 -1.495 + 7385TIP3 H128464 2.128 1.256 -1.495 + 7385TIP3 H228465 2.065 1.389 -1.460 + 7386TIP3 OH228466 2.635 2.884 -1.700 + 7386TIP3 H128467 2.686 2.804 -1.723 + 7386TIP3 H228468 2.704 2.953 -1.704 + 7387TIP3 OH228469 2.788 2.663 -1.842 + 7387TIP3 H128470 2.717 2.624 -1.897 + 7387TIP3 H228471 2.781 2.609 -1.761 + 7388TIP3 OH228472 2.912 2.540 -0.998 + 7388TIP3 H128473 2.935 2.472 -1.065 + 7388TIP3 H228474 2.949 2.620 -1.039 + 7389TIP3 OH228475 2.362 2.240 -2.017 + 7389TIP3 H128476 2.294 2.302 -2.050 + 7389TIP3 H228477 2.431 2.249 -2.084 + 7390TIP3 OH228478 2.393 2.058 -2.305 + 7390TIP3 H128479 2.465 2.093 -2.250 + 7390TIP3 H228480 2.443 2.007 -2.371 + 7391TIP3 OH228481 2.739 2.203 -1.879 + 7391TIP3 H128482 2.664 2.261 -1.851 + 7391TIP3 H228483 2.746 2.155 -1.795 + 7392TIP3 OH228484 2.695 2.090 -1.022 + 7392TIP3 H128485 2.699 2.167 -0.964 + 7392TIP3 H228486 2.636 2.125 -1.090 + 7393TIP3 OH228487 1.875 2.320 -1.733 + 7393TIP3 H128488 1.841 2.275 -1.812 + 7393TIP3 H228489 1.935 2.254 -1.696 + 7394TIP3 OH228490 2.011 2.662 -1.458 + 7394TIP3 H128491 1.998 2.618 -1.543 + 7394TIP3 H228492 2.089 2.615 -1.423 + 7395TIP3 OH228493 1.929 2.208 -1.388 + 7395TIP3 H128494 1.993 2.207 -1.461 + 7395TIP3 H228495 1.970 2.267 -1.322 + 7396TIP3 OH228496 2.519 2.755 -1.325 + 7396TIP3 H128497 2.529 2.819 -1.253 + 7396TIP3 H228498 2.506 2.671 -1.277 + 7397TIP3 OH228499 2.016 2.633 -0.898 + 7397TIP3 H128500 1.963 2.699 -0.849 + 7397TIP3 H228501 1.952 2.605 -0.966 + 7398TIP3 OH228502 2.618 2.171 -2.154 + 7398TIP3 H128503 2.667 2.203 -2.076 + 7398TIP3 H228504 2.660 2.225 -2.225 + 7399TIP3 OH228505 1.712 2.277 -0.991 + 7399TIP3 H128506 1.717 2.324 -0.906 + 7399TIP3 H228507 1.617 2.252 -0.993 + 7400TIP3 OH228508 2.354 2.846 -1.806 + 7400TIP3 H128509 2.402 2.875 -1.727 + 7400TIP3 H228510 2.304 2.926 -1.831 + 7401TIP3 OH228511 1.824 2.853 -0.815 + 7401TIP3 H128512 1.814 2.853 -0.911 + 7401TIP3 H228513 1.737 2.824 -0.783 + 7402TIP3 OH228514 2.952 1.363 -2.211 + 7402TIP3 H128515 2.865 1.373 -2.167 + 7402TIP3 H228516 2.987 1.453 -2.206 + 7403TIP3 OH228517 1.764 2.194 -1.977 + 7403TIP3 H128518 1.743 2.270 -2.033 + 7403TIP3 H228519 1.698 2.129 -2.004 + 7404TIP3 OH228520 3.091 2.775 -2.360 + 7404TIP3 H128521 3.106 2.868 -2.336 + 7404TIP3 H228522 3.177 2.734 -2.339 + 7405TIP3 OH228523 1.369 2.461 -1.104 + 7405TIP3 H128524 1.326 2.459 -1.191 + 7405TIP3 H228525 1.387 2.367 -1.087 + 7406TIP3 OH228526 1.377 2.758 -1.413 + 7406TIP3 H128527 1.467 2.723 -1.407 + 7406TIP3 H228528 1.373 2.812 -1.333 + 7407TIP3 OH228529 3.213 2.801 -0.829 + 7407TIP3 H128530 3.198 2.705 -0.847 + 7407TIP3 H228531 3.121 2.828 -0.807 + 7408TIP3 OH228532 2.279 2.737 -0.954 + 7408TIP3 H128533 2.286 2.820 -0.902 + 7408TIP3 H228534 2.188 2.708 -0.931 + 7409TIP3 OH228535 2.306 3.119 -1.957 + 7409TIP3 H128536 2.309 3.129 -2.054 + 7409TIP3 H228537 2.313 3.211 -1.926 + 7410TIP3 OH228538 1.687 3.034 -1.793 + 7410TIP3 H128539 1.704 2.988 -1.708 + 7410TIP3 H228540 1.607 2.989 -1.823 + 7411TIP3 OH228541 2.638 3.061 -2.240 + 7411TIP3 H128542 2.695 2.995 -2.283 + 7411TIP3 H228543 2.632 3.024 -2.149 + 7412TIP3 OH228544 2.577 3.003 -1.960 + 7412TIP3 H128545 2.481 3.016 -1.944 + 7412TIP3 H228546 2.596 2.935 -1.893 + 7413TIP3 OH228547 2.875 1.942 -0.773 + 7413TIP3 H128548 2.877 2.001 -0.849 + 7413TIP3 H228549 2.904 1.858 -0.814 + 7414TIP3 OH228550 1.588 2.618 -0.978 + 7414TIP3 H128551 1.618 2.569 -0.899 + 7414TIP3 H228552 1.517 2.560 -1.013 + 7415TIP3 OH228553 1.901 1.460 -1.414 + 7415TIP3 H128554 1.809 1.441 -1.439 + 7415TIP3 H228555 1.887 1.525 -1.342 + 7416TIP3 OH228556 2.337 1.401 -1.026 + 7416TIP3 H128557 2.381 1.349 -0.957 + 7416TIP3 H228558 2.243 1.389 -1.008 + 7417TIP3 OH228559 2.652 1.796 -0.989 + 7417TIP3 H128560 2.608 1.790 -0.902 + 7417TIP3 H228561 2.662 1.893 -1.000 + 7418TIP3 OH228562 2.761 2.286 -2.359 + 7418TIP3 H128563 2.740 2.276 -2.454 + 7418TIP3 H228564 2.852 2.320 -2.364 + 7419TIP3 OH228565 2.332 1.671 -2.312 + 7419TIP3 H128566 2.280 1.660 -2.231 + 7419TIP3 H228567 2.289 1.606 -2.369 + 7420TIP3 OH228568 1.885 1.944 -1.269 + 7420TIP3 H128569 1.844 1.954 -1.182 + 7420TIP3 H228570 1.895 2.037 -1.299 + 7421TIP3 OH228571 1.889 1.953 -1.776 + 7421TIP3 H128572 1.793 1.942 -1.790 + 7421TIP3 H228573 1.923 1.929 -1.864 + 7422TIP3 OH228574 2.451 2.005 -1.900 + 7422TIP3 H128575 2.407 2.088 -1.926 + 7422TIP3 H228576 2.519 2.000 -1.967 + 7423TIP3 OH228577 2.377 2.034 -0.768 + 7423TIP3 H128578 2.321 1.965 -0.728 + 7423TIP3 H228579 2.464 2.015 -0.727 + 7424TIP3 OH228580 2.530 1.947 -1.617 + 7424TIP3 H128581 2.498 2.002 -1.691 + 7424TIP3 H228582 2.550 1.864 -1.664 + 7425TIP3 OH228583 1.621 1.964 -1.078 + 7425TIP3 H128584 1.666 1.985 -0.995 + 7425TIP3 H228585 1.597 1.870 -1.064 + 7426TIP3 OH228586 1.972 1.717 -2.423 + 7426TIP3 H128587 1.936 1.683 -2.338 + 7426TIP3 H228588 1.891 1.731 -2.474 + 7427TIP3 OH228589 1.308 1.693 -1.711 + 7427TIP3 H128590 1.370 1.694 -1.636 + 7427TIP3 H228591 1.361 1.656 -1.783 + 7428TIP3 OH228592 1.472 1.746 -2.143 + 7428TIP3 H128593 1.527 1.796 -2.207 + 7428TIP3 H228594 1.402 1.812 -2.124 + 7429TIP3 OH228595 2.444 2.115 -1.175 + 7429TIP3 H128596 2.490 2.041 -1.223 + 7429TIP3 H228597 2.416 2.071 -1.094 + 7430TIP3 OH228598 2.164 1.707 -1.672 + 7430TIP3 H128599 2.069 1.706 -1.647 + 7430TIP3 H228600 2.205 1.690 -1.585 + 7431TIP3 OH228601 1.622 1.831 -1.804 + 7431TIP3 H128602 1.540 1.859 -1.849 + 7431TIP3 H228603 1.649 1.752 -1.854 + 7432TIP3 OH228604 1.987 1.862 -2.037 + 7432TIP3 H128605 2.083 1.875 -2.030 + 7432TIP3 H228606 1.960 1.924 -2.107 + 7433TIP3 OH228607 2.604 1.623 -1.370 + 7433TIP3 H128608 2.542 1.622 -1.293 + 7433TIP3 H228609 2.544 1.590 -1.439 + 7434TIP3 OH228610 1.832 1.988 -2.257 + 7434TIP3 H128611 1.772 1.961 -2.329 + 7434TIP3 H228612 1.913 2.008 -2.308 + 7435TIP3 OH228613 2.905 3.202 -0.703 + 7435TIP3 H128614 2.929 3.245 -0.787 + 7435TIP3 H228615 2.977 3.231 -0.645 + 7436TIP3 OH228616 1.698 2.468 -0.761 + 7436TIP3 H128617 1.764 2.473 -0.689 + 7436TIP3 H228618 1.617 2.457 -0.707 + 7437TIP3 OH228619 2.264 1.958 -1.476 + 7437TIP3 H128620 2.336 1.911 -1.518 + 7437TIP3 H228621 2.242 1.898 -1.401 + 7438TIP3 OH228622 1.793 1.603 -1.876 + 7438TIP3 H128623 1.741 1.525 -1.852 + 7438TIP3 H228624 1.876 1.564 -1.907 + 7439TIP3 OH228625 2.168 1.801 -1.267 + 7439TIP3 H128626 2.074 1.824 -1.257 + 7439TIP3 H228627 2.200 1.809 -1.176 + 7440TIP3 OH228628 2.180 2.446 -2.074 + 7440TIP3 H128629 2.103 2.396 -2.110 + 7440TIP3 H228630 2.158 2.452 -1.978 + 7441TIP3 OH228631 2.929 2.359 -1.208 + 7441TIP3 H128632 2.988 2.388 -1.278 + 7441TIP3 H228633 2.844 2.349 -1.254 + 7442TIP3 OH228634 2.593 1.737 -2.271 + 7442TIP3 H128635 2.498 1.727 -2.295 + 7442TIP3 H228636 2.598 1.830 -2.249 + 7443TIP3 OH228637 2.343 2.448 -0.944 + 7443TIP3 H128638 2.312 2.415 -0.859 + 7443TIP3 H228639 2.313 2.541 -0.943 + 7444TIP3 OH228640 2.762 1.925 -2.034 + 7444TIP3 H128641 2.803 1.866 -2.100 + 7444TIP3 H228642 2.706 1.982 -2.091 + 7445TIP3 OH228643 1.692 2.388 -1.493 + 7445TIP3 H128644 1.750 2.375 -1.570 + 7445TIP3 H228645 1.702 2.303 -1.446 + 7446TIP3 OH228646 2.418 2.583 -2.183 + 7446TIP3 H128647 2.394 2.669 -2.144 + 7446TIP3 H228648 2.342 2.529 -2.155 + 7447TIP3 OH228649 1.423 2.216 -0.965 + 7447TIP3 H128650 1.432 2.170 -0.879 + 7447TIP3 H228651 1.363 2.155 -1.013 + 7448TIP3 OH228652 2.117 2.171 -0.772 + 7448TIP3 H128653 2.083 2.140 -0.858 + 7448TIP3 H228654 2.210 2.141 -0.780 + 7449TIP3 OH228655 2.567 2.708 -0.998 + 7449TIP3 H128656 2.471 2.717 -1.001 + 7449TIP3 H228657 2.588 2.732 -0.907 + 7450TIP3 OH228658 3.098 1.927 -2.094 + 7450TIP3 H128659 3.063 1.882 -2.173 + 7450TIP3 H228660 3.123 2.012 -2.135 + 7451TIP3 OH228661 3.162 2.522 -0.835 + 7451TIP3 H128662 3.066 2.513 -0.848 + 7451TIP3 H228663 3.194 2.470 -0.911 + 7452TIP3 OH228664 2.930 2.767 -2.117 + 7452TIP3 H128665 2.921 2.699 -2.049 + 7452TIP3 H228666 3.000 2.733 -2.175 + 7453TIP3 OH228667 2.674 2.301 -1.371 + 7453TIP3 H128668 2.581 2.282 -1.391 + 7453TIP3 H228669 2.720 2.227 -1.412 + 7454TIP3 OH228670 1.931 2.713 -1.771 + 7454TIP3 H128671 1.973 2.801 -1.779 + 7454TIP3 H228672 1.839 2.734 -1.789 + 7455TIP3 OH228673 1.529 2.195 -2.307 + 7455TIP3 H128674 1.586 2.263 -2.266 + 7455TIP3 H228675 1.442 2.217 -2.270 + 7456TIP3 OH228676 2.114 2.484 -1.806 + 7456TIP3 H128677 2.083 2.575 -1.790 + 7456TIP3 H228678 2.044 2.432 -1.763 + 7457TIP3 OH228679 2.130 2.910 -1.169 + 7457TIP3 H128680 2.187 2.984 -1.197 + 7457TIP3 H228681 2.191 2.859 -1.114 + 7458TIP3 OH228682 1.975 3.005 -1.846 + 7458TIP3 H128683 1.879 3.020 -1.836 + 7458TIP3 H228684 2.011 3.092 -1.821 + 7459TIP3 OH228685 2.473 2.480 -1.217 + 7459TIP3 H128686 2.445 2.457 -1.127 + 7459TIP3 H228687 2.551 2.424 -1.230 + 7460TIP3 OH228688 2.688 2.612 -2.321 + 7460TIP3 H128689 2.731 2.571 -2.244 + 7460TIP3 H228690 2.595 2.600 -2.295 + 7461TIP3 OH228691 2.760 2.945 -0.967 + 7461TIP3 H128692 2.688 2.898 -1.015 + 7461TIP3 H228693 2.778 3.019 -1.027 + 7462TIP3 OH228694 3.162 3.041 -2.267 + 7462TIP3 H128695 3.232 3.105 -2.287 + 7462TIP3 H228696 3.085 3.101 -2.267 + 7463TIP3 OH228697 1.556 1.684 -1.025 + 7463TIP3 H128698 1.462 1.713 -1.030 + 7463TIP3 H228699 1.547 1.598 -0.980 + 7464TIP3 OH228700 2.784 2.462 -2.083 + 7464TIP3 H128701 2.763 2.403 -2.010 + 7464TIP3 H228702 2.879 2.477 -2.072 + 7465TIP3 OH228703 1.527 2.854 -1.165 + 7465TIP3 H128704 1.555 2.763 -1.149 + 7465TIP3 H228705 1.548 2.895 -1.080 + 7466TIP3 OH228706 2.112 2.720 -2.463 + 7466TIP3 H128707 2.141 2.641 -2.512 + 7466TIP3 H228708 2.070 2.681 -2.385 + 7467TIP3 OH228709 1.998 2.672 -2.193 + 7467TIP3 H128710 2.046 2.619 -2.128 + 7467TIP3 H228711 2.011 2.763 -2.159 + 7468TIP3 OH228712 1.680 2.416 -2.153 + 7468TIP3 H128713 1.607 2.453 -2.100 + 7468TIP3 H228714 1.727 2.498 -2.179 + 7469TIP3 OH228715 2.449 1.650 -1.147 + 7469TIP3 H128716 2.509 1.681 -1.077 + 7469TIP3 H228717 2.397 1.581 -1.102 + 7470TIP3 OH228718 2.511 1.604 -2.023 + 7470TIP3 H128719 2.532 1.653 -2.104 + 7470TIP3 H228720 2.556 1.654 -1.954 + 7471TIP3 OH228721 2.292 2.834 -2.129 + 7471TIP3 H128722 2.210 2.883 -2.111 + 7471TIP3 H228723 2.327 2.882 -2.205 + 7472TIP3 OH228724 2.254 1.806 -1.929 + 7472TIP3 H128725 2.328 1.868 -1.911 + 7472TIP3 H228726 2.221 1.788 -1.839 + 7473TIP3 OH228727 2.280 1.887 -1.002 + 7473TIP3 H128728 2.300 1.952 -0.932 + 7473TIP3 H228729 2.352 1.824 -0.993 + 7474TIP3 OH228730 2.308 1.506 -1.836 + 7474TIP3 H128731 2.289 1.572 -1.767 + 7474TIP3 H228732 2.381 1.549 -1.884 + 7475TIP3 OH228733 2.011 2.942 -2.129 + 7475TIP3 H128734 2.005 3.024 -2.183 + 7475TIP3 H228735 1.998 2.976 -2.038 + 7476TIP3 OH228736 1.885 1.609 -2.184 + 7476TIP3 H128737 1.882 1.683 -2.121 + 7476TIP3 H228738 1.965 1.562 -2.155 + 7477TIP3 OH228739 2.916 1.702 -0.924 + 7477TIP3 H128740 2.820 1.711 -0.938 + 7477TIP3 H228741 2.941 1.677 -1.015 + 7478TIP3 OH228742 2.791 2.069 -1.596 + 7478TIP3 H128743 2.699 2.043 -1.580 + 7478TIP3 H228744 2.837 2.020 -1.525 + 7479TIP3 OH228745 1.724 2.698 -2.276 + 7479TIP3 H128746 1.798 2.746 -2.236 + 7479TIP3 H228747 1.773 2.646 -2.342 + 7480TIP3 OH228748 1.539 1.916 -2.365 + 7480TIP3 H128749 1.550 2.009 -2.341 + 7480TIP3 H228750 1.450 1.915 -2.402 + 7481TIP3 OH228751 2.862 2.971 -1.381 + 7481TIP3 H128752 2.858 3.056 -1.430 + 7481TIP3 H228753 2.956 2.967 -1.360 + 7482TIP3 OH228754 1.615 1.369 -1.469 + 7482TIP3 H128755 1.601 1.386 -1.564 + 7482TIP3 H228756 1.571 1.284 -1.454 + 7483TIP3 OH228757 1.520 2.768 -1.856 + 7483TIP3 H128758 1.441 2.819 -1.834 + 7483TIP3 H228759 1.557 2.820 -1.930 + 7484TIP3 OH228760 1.459 3.059 -0.743 + 7484TIP3 H128761 1.518 3.030 -0.671 + 7484TIP3 H228762 1.422 2.973 -0.772 + 7485TIP3 OH228763 1.928 2.962 -0.561 + 7485TIP3 H128764 2.000 2.899 -0.545 + 7485TIP3 H228765 1.905 2.940 -0.653 + 7486TIP3 OH228766 2.334 2.891 -2.413 + 7486TIP3 H128767 2.258 2.829 -2.422 + 7486TIP3 H228768 2.405 2.836 -2.450 + 7487TIP3 OH228769 2.572 2.796 -0.703 + 7487TIP3 H128770 2.539 2.711 -0.669 + 7487TIP3 H228771 2.646 2.815 -0.643 + 7488TIP3 OH228772 2.796 2.880 -2.403 + 7488TIP3 H128773 2.814 2.802 -2.348 + 7488TIP3 H228774 2.877 2.884 -2.458 + 7489TIP3 OH228775 1.456 2.426 -0.633 + 7489TIP3 H128776 1.464 2.332 -0.656 + 7489TIP3 H228777 1.379 2.452 -0.687 + 7490TIP3 OH228778 1.877 2.464 -2.430 + 7490TIP3 H128779 1.892 2.405 -2.354 + 7490TIP3 H228780 1.963 2.459 -2.474 + 7491TIP3 OH228781 2.118 2.441 -0.696 + 7491TIP3 H128782 2.089 2.474 -0.782 + 7491TIP3 H228783 2.125 2.345 -0.712 + 7492TIP3 OH228784 2.401 2.597 -2.468 + 7492TIP3 H128785 2.396 2.593 -2.371 + 7492TIP3 H228786 2.396 2.501 -2.489 + 7493TIP3 OH228787 2.659 2.402 -0.958 + 7493TIP3 H128788 2.735 2.458 -0.982 + 7493TIP3 H228789 2.586 2.467 -0.960 + 7494TIP3 OH228790 1.570 2.138 -0.715 + 7494TIP3 H128791 1.628 2.061 -0.707 + 7494TIP3 H228792 1.548 2.153 -0.622 + 7495TIP3 OH228793 1.986 2.272 -2.195 + 7495TIP3 H128794 1.924 2.222 -2.140 + 7495TIP3 H228795 2.014 2.203 -2.258 + 7496TIP3 OH228796 1.900 2.034 -0.974 + 7496TIP3 H128797 1.861 2.116 -0.940 + 7496TIP3 H228798 1.973 2.067 -1.029 + 7497TIP3 OH228799 2.080 2.073 -2.370 + 7497TIP3 H128800 2.075 2.081 -2.467 + 7497TIP3 H228801 2.176 2.071 -2.355 + 7498TIP3 OH228802 2.442 2.322 -0.611 + 7498TIP3 H128803 2.532 2.306 -0.642 + 7498TIP3 H228804 2.416 2.234 -0.579 + 7499TIP3 OH228805 3.031 2.324 -2.436 + 7499TIP3 H128806 3.021 2.283 -2.523 + 7499TIP3 H228807 3.021 2.419 -2.460 + 7500TIP3 OH228808 2.155 2.168 -1.068 + 7500TIP3 H128809 2.237 2.159 -1.120 + 7500TIP3 H228810 2.122 2.254 -1.100 + 7501TIP3 OH228811 2.617 1.967 -0.591 + 7501TIP3 H128812 2.635 1.872 -0.584 + 7501TIP3 H228813 2.707 2.000 -0.610 + 7502TIP3 OH228814 2.747 2.247 -0.753 + 7502TIP3 H128815 2.707 2.308 -0.818 + 7502TIP3 H228816 2.832 2.230 -0.794 + 7503TIP3 OH228817 1.812 1.925 -0.681 + 7503TIP3 H128818 1.740 1.859 -0.678 + 7503TIP3 H228819 1.868 1.895 -0.754 + 7504TIP3 OH228820 2.178 1.841 -0.682 + 7504TIP3 H128821 2.167 1.788 -0.601 + 7504TIP3 H228822 2.117 1.801 -0.745 + 7505TIP3 OH228823 2.445 1.720 -0.789 + 7505TIP3 H128824 2.357 1.715 -0.750 + 7505TIP3 H228825 2.494 1.652 -0.739 + 7506TIP3 OH228826 2.623 1.543 -0.646 + 7506TIP3 H128827 2.627 1.449 -0.621 + 7506TIP3 H228828 2.616 1.588 -0.560 + 7507TIP3 OH228829 2.057 3.197 -2.260 + 7507TIP3 H128830 2.153 3.208 -2.249 + 7507TIP3 H228831 2.044 3.242 -2.344 + 7508TIP3 OH228832 1.448 2.638 -2.309 + 7508TIP3 H128833 1.543 2.655 -2.293 + 7508TIP3 H228834 1.449 2.557 -2.364 + 7509TIP3 OH228835 1.344 3.158 -1.827 + 7509TIP3 H128836 1.276 3.118 -1.885 + 7509TIP3 H228837 1.358 3.086 -1.762 + 7510TIP3 OH228838 1.385 2.959 -1.634 + 7510TIP3 H128839 1.357 2.871 -1.603 + 7510TIP3 H228840 1.423 2.992 -1.551 + 7511TIP3 OH228841 3.143 3.108 -1.333 + 7511TIP3 H128842 3.156 3.069 -1.246 + 7511TIP3 H228843 3.233 3.106 -1.368 + 7512TIP3 OH228844 3.129 3.027 -1.040 + 7512TIP3 H128845 3.081 2.952 -1.080 + 7512TIP3 H228846 3.190 2.978 -0.983 + 7513TIP3 OH228847 2.927 2.570 -0.615 + 7513TIP3 H128848 2.840 2.580 -0.573 + 7513TIP3 H228849 2.975 2.650 -0.588 + 7514TIP3 OH228850 3.075 2.452 -2.041 + 7514TIP3 H128851 3.162 2.492 -2.020 + 7514TIP3 H228852 3.058 2.400 -1.961 + 7515TIP3 OH228853 3.076 2.191 -1.811 + 7515TIP3 H128854 3.032 2.199 -1.725 + 7515TIP3 H228855 3.159 2.239 -1.788 + 7516TIP3 OH228856 2.962 2.808 -1.120 + 7516TIP3 H128857 2.882 2.832 -1.071 + 7516TIP3 H228858 2.927 2.762 -1.198 + 7517TIP3 OH228859 3.133 2.200 -2.181 + 7517TIP3 H128860 3.090 2.226 -2.264 + 7517TIP3 H228861 3.130 2.285 -2.133 + 7518TIP3 OH228862 2.968 1.959 -2.361 + 7518TIP3 H128863 2.994 2.018 -2.432 + 7518TIP3 H228864 2.947 1.877 -2.409 + 7519TIP3 OH228865 1.395 2.294 -1.394 + 7519TIP3 H128866 1.420 2.298 -1.488 + 7519TIP3 H228867 1.481 2.271 -1.353 + 7520TIP3 OH228868 2.912 1.696 -2.436 + 7520TIP3 H128869 2.975 1.642 -2.385 + 7520TIP3 H228870 2.837 1.636 -2.451 + 7521TIP3 OH228871 2.924 1.885 -1.413 + 7521TIP3 H128872 3.021 1.900 -1.407 + 7521TIP3 H228873 2.902 1.894 -1.319 + 7522TIP3 OH228874 2.940 1.969 -1.137 + 7522TIP3 H128875 2.857 2.004 -1.099 + 7522TIP3 H228876 2.999 2.045 -1.123 + 7523TIP3 OH228877 3.201 1.367 -0.589 + 7523TIP3 H128878 3.212 1.295 -0.652 + 7523TIP3 H228879 3.190 1.444 -0.648 + 7524TIP3 OH228880 2.938 1.594 -1.950 + 7524TIP3 H128881 2.953 1.561 -1.859 + 7524TIP3 H228882 2.865 1.536 -1.979 + 7525TIP3 OH228883 1.470 1.648 -1.478 + 7525TIP3 H128884 1.510 1.564 -1.452 + 7525TIP3 H228885 1.535 1.711 -1.440 + 7526TIP3 OH228886 1.320 1.925 -1.370 + 7526TIP3 H128887 1.378 1.928 -1.447 + 7526TIP3 H228888 1.353 2.000 -1.318 + 7527TIP3 OH228889 3.128 1.565 -0.762 + 7527TIP3 H128890 3.043 1.612 -0.761 + 7527TIP3 H228891 3.120 1.517 -0.846 + 7528TIP3 OH228892 3.142 1.594 -2.287 + 7528TIP3 H128893 3.170 1.510 -2.326 + 7528TIP3 H228894 3.227 1.640 -2.276 + 7529TIP3 OH228895 1.369 1.544 -1.973 + 7529TIP3 H128896 1.273 1.561 -1.977 + 7529TIP3 H228897 1.407 1.616 -2.027 + 7530TIP3 OH228898 2.828 3.095 -1.755 + 7530TIP3 H128899 2.878 3.064 -1.833 + 7530TIP3 H228900 2.899 3.123 -1.696 + 7531TIP3 OH228901 1.368 1.428 -1.180 + 7531TIP3 H128902 1.309 1.430 -1.102 + 7531TIP3 H228903 1.324 1.493 -1.236 + 7532TIP3 OH228904 1.570 2.769 -0.680 + 7532TIP3 H128905 1.500 2.756 -0.746 + 7532TIP3 H228906 1.523 2.753 -0.597 + 7533TIP3 OH228907 1.854 2.859 -1.114 + 7533TIP3 H128908 1.824 2.944 -1.149 + 7533TIP3 H228909 1.950 2.867 -1.131 + 7534TIP3 OH228910 2.304 2.991 -0.812 + 7534TIP3 H128911 2.321 2.972 -0.719 + 7534TIP3 H228912 2.387 3.034 -0.839 + 7535TIP3 OH228913 2.533 3.135 -0.889 + 7535TIP3 H128914 2.603 3.073 -0.914 + 7535TIP3 H228915 2.564 3.165 -0.802 + 7536TIP3 OH228916 3.029 1.398 -0.973 + 7536TIP3 H128917 2.942 1.423 -1.009 + 7536TIP3 H228918 3.034 1.306 -1.005 + 7537TIP3 OH228919 1.592 3.155 -1.081 + 7537TIP3 H128920 1.531 3.218 -1.124 + 7537TIP3 H228921 1.558 3.157 -0.991 + 7538TIP3 OH228922 1.840 3.131 -1.226 + 7538TIP3 H128923 1.755 3.150 -1.181 + 7538TIP3 H228924 1.844 3.202 -1.293 + 7539TIP3 OH228925 2.315 3.131 -1.270 + 7539TIP3 H128926 2.278 3.177 -1.347 + 7539TIP3 H228927 2.325 3.205 -1.206 + 7540TIP3 OH228928 2.548 3.002 -1.178 + 7540TIP3 H128929 2.465 3.040 -1.211 + 7540TIP3 H228930 2.607 3.079 -1.180 + 7541TIP3 OH228931 2.799 3.176 -1.158 + 7541TIP3 H128932 2.798 3.270 -1.183 + 7541TIP3 H228933 2.832 3.135 -1.240 + 7542TIP3 OH228934 1.549 3.034 -1.387 + 7542TIP3 H128935 1.547 2.985 -1.301 + 7542TIP3 H228936 1.625 2.990 -1.430 + 7543TIP3 OH228937 1.752 2.909 -1.543 + 7543TIP3 H128938 1.736 2.816 -1.516 + 7543TIP3 H228939 1.843 2.924 -1.511 + 7544TIP3 OH228940 2.027 2.955 -1.454 + 7544TIP3 H128941 2.046 2.862 -1.475 + 7544TIP3 H228942 2.035 2.953 -1.357 + 7545TIP3 OH228943 2.362 1.545 -1.525 + 7545TIP3 H128944 2.290 1.481 -1.508 + 7545TIP3 H228945 2.421 1.494 -1.582 + 7546TIP3 OH228946 2.857 1.346 -1.480 + 7546TIP3 H128947 2.931 1.393 -1.523 + 7546TIP3 H228948 2.780 1.376 -1.532 + 7547TIP3 OH228949 3.060 1.459 -1.700 + 7547TIP3 H128950 3.132 1.415 -1.749 + 7547TIP3 H228951 3.097 1.548 -1.684 + 7548TIP3 OH228952 1.605 1.406 -1.761 + 7548TIP3 H128953 1.516 1.396 -1.799 + 7548TIP3 H228954 1.644 1.319 -1.774 + 7549TIP3 OH228955 1.480 1.361 -2.180 + 7549TIP3 H128956 1.530 1.429 -2.229 + 7549TIP3 H228957 1.438 1.414 -2.110 + 7550TIP3 OH228958 2.040 1.388 -1.784 + 7550TIP3 H128959 2.130 1.423 -1.793 + 7550TIP3 H228960 2.032 1.386 -1.687 + 7551TIP3 OH228961 2.600 1.403 -1.640 + 7551TIP3 H128962 2.631 1.382 -1.730 + 7551TIP3 H228963 2.563 1.317 -1.612 + 7552TIP3 OH228964 2.718 1.406 -2.043 + 7552TIP3 H128965 2.633 1.453 -2.053 + 7552TIP3 H228966 2.688 1.316 -2.023 + 7553TIP3 OH228967 1.494 2.961 -2.062 + 7553TIP3 H128968 1.431 2.947 -2.135 + 7553TIP3 H228969 1.494 3.057 -2.057 + 7554TIP3 OH228970 1.647 1.545 -2.336 + 7554TIP3 H128971 1.710 1.492 -2.388 + 7554TIP3 H228972 1.705 1.580 -2.266 + 7555TIP3 OH228973 2.158 1.564 -2.076 + 7555TIP3 H128974 2.193 1.508 -2.004 + 7555TIP3 H228975 2.175 1.651 -2.037 + 7556TIP3 OH228976 2.362 3.144 -2.252 + 7556TIP3 H128977 2.460 3.144 -2.256 + 7556TIP3 H228978 2.342 3.078 -2.320 + 7557TIP3 OH228979 3.012 3.047 -1.994 + 7557TIP3 H128980 2.989 2.963 -2.038 + 7557TIP3 H228981 3.009 3.109 -2.069 + 7558TIP3 OH228982 1.638 3.056 -2.384 + 7558TIP3 H128983 1.616 3.083 -2.293 + 7558TIP3 H228984 1.715 2.998 -2.370 + 7559TIP3 OH228985 2.961 2.922 -0.751 + 7559TIP3 H128986 2.892 2.903 -0.817 + 7559TIP3 H228987 2.947 3.017 -0.737 + 7560TIP3 OH228988 4.187 2.217 -1.456 + 7560TIP3 H128989 4.250 2.226 -1.382 + 7560TIP3 H228990 4.234 2.148 -1.506 + 7561TIP3 OH228991 3.527 2.192 -1.277 + 7561TIP3 H128992 3.517 2.114 -1.219 + 7561TIP3 H228993 3.572 2.253 -1.218 + 7562TIP3 OH228994 3.613 2.665 -1.424 + 7562TIP3 H128995 3.549 2.593 -1.437 + 7562TIP3 H228996 3.692 2.617 -1.397 + 7563TIP3 OH228997 3.280 1.984 -1.883 + 7563TIP3 H128998 3.251 2.075 -1.861 + 7563TIP3 H228999 3.214 1.953 -1.946 + 7564TIP3 OH229000 3.340 2.232 -1.715 + 7564TIP3 H129001 3.351 2.179 -1.634 + 7564TIP3 H229002 3.431 2.263 -1.729 + 7565TIP3 OH229003 3.727 1.704 -1.622 + 7565TIP3 H129004 3.754 1.793 -1.650 + 7565TIP3 H229005 3.689 1.668 -1.704 + 7566TIP3 OH229006 3.413 1.983 -1.563 + 7566TIP3 H129007 3.481 1.946 -1.505 + 7566TIP3 H229008 3.430 1.936 -1.646 + 7567TIP3 OH229009 3.618 1.593 -1.194 + 7567TIP3 H129010 3.597 1.653 -1.267 + 7567TIP3 H229011 3.556 1.623 -1.126 + 7568TIP3 OH229012 3.929 2.395 -1.204 + 7568TIP3 H129013 3.845 2.435 -1.175 + 7568TIP3 H229014 3.987 2.472 -1.199 + 7569TIP3 OH229015 3.611 1.819 -1.394 + 7569TIP3 H129016 3.678 1.878 -1.356 + 7569TIP3 H229017 3.665 1.778 -1.465 + 7570TIP3 OH229018 3.717 2.569 -1.115 + 7570TIP3 H129019 3.712 2.661 -1.149 + 7570TIP3 H229020 3.628 2.564 -1.074 + 7571TIP3 OH229021 3.344 2.543 -2.030 + 7571TIP3 H129022 3.328 2.596 -2.109 + 7571TIP3 H229023 3.364 2.612 -1.962 + 7572TIP3 OH229024 4.042 1.347 -1.493 + 7572TIP3 H129025 4.015 1.253 -1.491 + 7572TIP3 H229026 3.963 1.389 -1.453 + 7573TIP3 OH229027 4.261 2.226 -2.027 + 7573TIP3 H129028 4.198 2.298 -2.046 + 7573TIP3 H229029 4.336 2.251 -2.081 + 7574TIP3 OH229030 4.288 2.075 -2.307 + 7574TIP3 H129031 4.369 2.075 -2.254 + 7574TIP3 H229032 4.296 1.997 -2.362 + 7575TIP3 OH229033 3.801 2.286 -1.729 + 7575TIP3 H129034 3.738 2.274 -1.803 + 7575TIP3 H229035 3.811 2.193 -1.703 + 7576TIP3 OH229036 3.911 2.614 -1.450 + 7576TIP3 H129037 3.904 2.625 -1.546 + 7576TIP3 H229038 4.003 2.632 -1.429 + 7577TIP3 OH229039 3.846 2.220 -1.430 + 7577TIP3 H129040 3.865 2.125 -1.428 + 7577TIP3 H229041 3.830 2.238 -1.335 + 7578TIP3 OH229042 3.903 2.635 -0.900 + 7578TIP3 H129043 3.852 2.701 -0.850 + 7578TIP3 H229044 3.837 2.608 -0.967 + 7579TIP3 OH229045 3.576 2.260 -0.985 + 7579TIP3 H129046 3.584 2.315 -0.905 + 7579TIP3 H229047 3.480 2.260 -0.996 + 7580TIP3 OH229048 4.245 2.842 -1.807 + 7580TIP3 H129049 4.299 2.891 -1.743 + 7580TIP3 H229050 4.199 2.913 -1.854 + 7581TIP3 OH229051 3.711 2.849 -0.816 + 7581TIP3 H129052 3.700 2.853 -0.913 + 7581TIP3 H229053 3.623 2.823 -0.785 + 7582TIP3 OH229054 3.652 2.198 -1.971 + 7582TIP3 H129055 3.629 2.270 -2.031 + 7582TIP3 H229056 3.591 2.128 -1.997 + 7583TIP3 OH229057 3.269 2.433 -1.101 + 7583TIP3 H129058 3.231 2.446 -1.189 + 7583TIP3 H229059 3.231 2.346 -1.076 + 7584TIP3 OH229060 4.171 2.737 -0.950 + 7584TIP3 H129061 4.181 2.824 -0.909 + 7584TIP3 H229062 4.080 2.710 -0.925 + 7585TIP3 OH229063 4.184 3.119 -1.959 + 7585TIP3 H129064 4.206 3.123 -2.053 + 7585TIP3 H229065 4.208 3.206 -1.926 + 7586TIP3 OH229066 3.573 3.033 -1.793 + 7586TIP3 H129067 3.590 2.987 -1.708 + 7586TIP3 H229068 3.489 2.992 -1.819 + 7587TIP3 OH229069 3.475 2.613 -0.981 + 7587TIP3 H129070 3.501 2.564 -0.901 + 7587TIP3 H229071 3.398 2.562 -1.014 + 7588TIP3 OH229072 3.795 1.454 -1.401 + 7588TIP3 H129073 3.711 1.457 -1.451 + 7588TIP3 H229074 3.792 1.541 -1.357 + 7589TIP3 OH229075 4.233 1.401 -0.974 + 7589TIP3 H129076 4.244 1.325 -0.914 + 7589TIP3 H229077 4.142 1.385 -1.007 + 7590TIP3 OH229078 4.234 1.678 -2.300 + 7590TIP3 H129079 4.168 1.659 -2.232 + 7590TIP3 H229080 4.206 1.615 -2.368 + 7591TIP3 OH229081 3.788 1.980 -1.764 + 7591TIP3 H129082 3.694 1.962 -1.774 + 7591TIP3 H229083 3.823 1.945 -1.848 + 7592TIP3 OH229084 4.297 1.969 -1.883 + 7592TIP3 H129085 4.273 2.062 -1.897 + 7592TIP3 H229086 4.323 1.940 -1.971 + 7593TIP3 OH229087 4.252 2.033 -0.746 + 7593TIP3 H129088 4.194 1.954 -0.742 + 7593TIP3 H229089 4.337 1.985 -0.744 + 7594TIP3 OH229090 3.525 1.954 -1.093 + 7594TIP3 H129091 3.535 2.000 -1.009 + 7594TIP3 H229092 3.484 1.870 -1.067 + 7595TIP3 OH229093 3.866 1.723 -2.425 + 7595TIP3 H129094 3.827 1.688 -2.342 + 7595TIP3 H229095 3.787 1.734 -2.480 + 7596TIP3 OH229096 3.201 1.706 -1.714 + 7596TIP3 H129097 3.263 1.711 -1.639 + 7596TIP3 H229098 3.253 1.663 -1.783 + 7597TIP3 OH229099 3.357 1.745 -2.143 + 7597TIP3 H129100 3.413 1.794 -2.207 + 7597TIP3 H229101 3.290 1.812 -2.123 + 7598TIP3 OH229102 4.359 2.073 -1.135 + 7598TIP3 H129103 4.365 2.016 -1.216 + 7598TIP3 H229104 4.272 2.051 -1.104 + 7599TIP3 OH229105 4.044 1.691 -1.668 + 7599TIP3 H129106 3.951 1.699 -1.642 + 7599TIP3 H229107 4.085 1.723 -1.586 + 7600TIP3 OH229108 3.517 1.837 -1.808 + 7600TIP3 H129109 3.432 1.862 -1.847 + 7600TIP3 H229110 3.544 1.758 -1.858 + 7601TIP3 OH229111 3.864 1.864 -2.033 + 7601TIP3 H129112 3.960 1.869 -2.027 + 7601TIP3 H229113 3.840 1.926 -2.104 + 7602TIP3 OH229114 3.721 1.992 -2.259 + 7602TIP3 H129115 3.661 1.962 -2.329 + 7602TIP3 H229116 3.804 2.004 -2.309 + 7603TIP3 OH229117 3.582 2.462 -0.763 + 7603TIP3 H129118 3.649 2.471 -0.692 + 7603TIP3 H229119 3.502 2.455 -0.709 + 7604TIP3 OH229120 3.674 1.602 -1.884 + 7604TIP3 H129121 3.622 1.523 -1.860 + 7604TIP3 H229122 3.761 1.564 -1.903 + 7605TIP3 OH229123 4.071 2.433 -2.073 + 7605TIP3 H129124 3.995 2.385 -2.113 + 7605TIP3 H229125 4.048 2.435 -1.979 + 7606TIP3 OH229126 4.209 2.438 -0.948 + 7606TIP3 H129127 4.183 2.422 -0.857 + 7606TIP3 H229128 4.214 2.535 -0.953 + 7607TIP3 OH229129 3.569 2.374 -1.504 + 7607TIP3 H129130 3.648 2.361 -1.557 + 7607TIP3 H229131 3.569 2.296 -1.446 + 7608TIP3 OH229132 4.287 2.575 -2.175 + 7608TIP3 H129133 4.260 2.665 -2.146 + 7608TIP3 H229134 4.211 2.523 -2.144 + 7609TIP3 OH229135 3.999 2.162 -0.764 + 7609TIP3 H129136 3.959 2.130 -0.847 + 7609TIP3 H229137 4.093 2.137 -0.777 + 7610TIP3 OH229138 3.820 2.713 -1.771 + 7610TIP3 H129139 3.856 2.802 -1.780 + 7610TIP3 H229140 3.725 2.730 -1.778 + 7611TIP3 OH229141 3.415 2.194 -2.304 + 7611TIP3 H129142 3.475 2.260 -2.266 + 7611TIP3 H229143 3.329 2.230 -2.277 + 7612TIP3 OH229144 3.996 2.480 -1.754 + 7612TIP3 H129145 3.973 2.570 -1.783 + 7612TIP3 H229146 3.911 2.432 -1.769 + 7613TIP3 OH229147 4.022 2.911 -1.170 + 7613TIP3 H129148 4.078 2.985 -1.200 + 7613TIP3 H229149 4.083 2.863 -1.112 + 7614TIP3 OH229150 3.859 3.004 -1.846 + 7614TIP3 H129151 3.764 3.019 -1.834 + 7614TIP3 H229152 3.896 3.091 -1.821 + 7615TIP3 OH229153 3.426 1.686 -0.988 + 7615TIP3 H129154 3.339 1.707 -1.026 + 7615TIP3 H229155 3.414 1.593 -0.963 + 7616TIP3 OH229156 3.419 2.869 -1.161 + 7616TIP3 H129157 3.414 2.773 -1.174 + 7616TIP3 H229158 3.445 2.875 -1.069 + 7617TIP3 OH229159 3.993 2.724 -2.463 + 7617TIP3 H129160 4.029 2.648 -2.513 + 7617TIP3 H229161 3.957 2.680 -2.384 + 7618TIP3 OH229162 3.885 2.667 -2.188 + 7618TIP3 H129163 3.936 2.619 -2.121 + 7618TIP3 H229164 3.897 2.760 -2.159 + 7619TIP3 OH229165 3.566 2.416 -2.152 + 7619TIP3 H129166 3.493 2.455 -2.099 + 7619TIP3 H229167 3.612 2.496 -2.181 + 7620TIP3 OH229168 4.346 1.711 -1.106 + 7620TIP3 H129169 4.358 1.642 -1.040 + 7620TIP3 H229170 4.275 1.675 -1.162 + 7621TIP3 OH229171 4.167 2.831 -2.136 + 7621TIP3 H129172 4.089 2.884 -2.112 + 7621TIP3 H229173 4.211 2.889 -2.199 + 7622TIP3 OH229174 4.114 1.778 -1.928 + 7622TIP3 H129175 4.185 1.841 -1.900 + 7622TIP3 H229176 4.079 1.758 -1.839 + 7623TIP3 OH229177 4.147 1.863 -0.984 + 7623TIP3 H129178 4.169 1.955 -0.964 + 7623TIP3 H229179 4.223 1.832 -1.036 + 7624TIP3 OH229180 4.195 1.502 -1.810 + 7624TIP3 H129181 4.163 1.579 -1.757 + 7624TIP3 H229182 4.272 1.541 -1.855 + 7625TIP3 OH229183 3.894 2.940 -2.130 + 7625TIP3 H129184 3.891 3.022 -2.183 + 7625TIP3 H229185 3.880 2.974 -2.039 + 7626TIP3 OH229186 3.773 1.612 -2.190 + 7626TIP3 H129187 3.767 1.681 -2.122 + 7626TIP3 H229188 3.850 1.561 -2.161 + 7627TIP3 OH229189 3.610 2.695 -2.276 + 7627TIP3 H129190 3.682 2.747 -2.235 + 7627TIP3 H229191 3.661 2.646 -2.342 + 7628TIP3 OH229192 3.421 1.914 -2.359 + 7628TIP3 H129193 3.436 2.009 -2.340 + 7628TIP3 H229194 3.340 1.915 -2.411 + 7629TIP3 OH229195 3.513 1.419 -1.484 + 7629TIP3 H129196 3.496 1.419 -1.581 + 7629TIP3 H229197 3.479 1.333 -1.456 + 7630TIP3 OH229198 3.404 2.760 -1.868 + 7630TIP3 H129199 3.336 2.807 -1.817 + 7630TIP3 H229200 3.435 2.828 -1.930 + 7631TIP3 OH229201 3.342 3.055 -0.744 + 7631TIP3 H129202 3.402 3.028 -0.673 + 7631TIP3 H229203 3.304 2.970 -0.771 + 7632TIP3 OH229204 3.813 2.963 -0.563 + 7632TIP3 H129205 3.882 2.897 -0.545 + 7632TIP3 H229206 3.789 2.940 -0.655 + 7633TIP3 OH229207 4.231 2.889 -2.431 + 7633TIP3 H129208 4.147 2.837 -2.430 + 7633TIP3 H229209 4.294 2.816 -2.445 + 7634TIP3 OH229210 3.338 2.415 -0.626 + 7634TIP3 H129211 3.356 2.329 -0.670 + 7634TIP3 H229212 3.264 2.448 -0.681 + 7635TIP3 OH229213 3.762 2.464 -2.430 + 7635TIP3 H129214 3.779 2.405 -2.355 + 7635TIP3 H229215 3.848 2.461 -2.476 + 7636TIP3 OH229216 4.010 2.442 -0.700 + 7636TIP3 H129217 3.977 2.474 -0.785 + 7636TIP3 H229218 4.015 2.345 -0.714 + 7637TIP3 OH229219 4.260 2.597 -2.474 + 7637TIP3 H129220 4.279 2.607 -2.379 + 7637TIP3 H229221 4.244 2.501 -2.479 + 7638TIP3 OH229222 3.442 2.157 -0.704 + 7638TIP3 H129223 3.479 2.071 -0.726 + 7638TIP3 H229224 3.388 2.137 -0.627 + 7639TIP3 OH229225 3.872 2.270 -2.194 + 7639TIP3 H129226 3.808 2.219 -2.142 + 7639TIP3 H229227 3.902 2.202 -2.258 + 7640TIP3 OH229228 3.808 2.057 -0.964 + 7640TIP3 H129229 3.737 2.123 -0.963 + 7640TIP3 H229230 3.848 2.071 -1.051 + 7641TIP3 OH229231 3.979 2.072 -2.367 + 7641TIP3 H129232 3.970 2.078 -2.464 + 7641TIP3 H229233 4.075 2.085 -2.356 + 7642TIP3 OH229234 4.285 2.297 -0.598 + 7642TIP3 H129235 4.355 2.267 -0.655 + 7642TIP3 H229236 4.266 2.215 -0.549 + 7643TIP3 OH229237 3.846 1.776 -0.857 + 7643TIP3 H129238 3.869 1.715 -0.928 + 7643TIP3 H229239 3.839 1.860 -0.905 + 7644TIP3 OH229240 3.908 1.640 -1.145 + 7644TIP3 H129241 3.946 1.712 -1.199 + 7644TIP3 H229242 3.813 1.653 -1.161 + 7645TIP3 OH229243 4.082 2.162 -1.072 + 7645TIP3 H129244 4.120 2.145 -1.158 + 7645TIP3 H229245 4.040 2.248 -1.087 + 7646TIP3 OH229246 3.671 1.950 -0.660 + 7646TIP3 H129247 3.621 1.871 -0.688 + 7646TIP3 H229248 3.748 1.945 -0.718 + 7647TIP3 OH229249 3.965 1.375 -1.072 + 7647TIP3 H129250 3.953 1.468 -1.101 + 7647TIP3 H229251 3.902 1.329 -1.130 + 7648TIP3 OH229252 4.105 1.804 -0.696 + 7648TIP3 H129253 4.056 1.781 -0.615 + 7648TIP3 H229254 4.038 1.786 -0.765 + 7649TIP3 OH229255 3.542 1.712 -0.684 + 7649TIP3 H129256 3.522 1.663 -0.765 + 7649TIP3 H229257 3.502 1.656 -0.615 + 7650TIP3 OH229258 3.943 1.308 -0.795 + 7650TIP3 H129259 4.005 1.234 -0.789 + 7650TIP3 H229260 3.943 1.326 -0.891 + 7651TIP3 OH229261 4.033 1.486 -0.598 + 7651TIP3 H129262 4.010 1.433 -0.676 + 7651TIP3 H229263 3.974 1.562 -0.606 + 7652TIP3 OH229264 3.956 3.194 -2.259 + 7652TIP3 H129265 4.052 3.202 -2.251 + 7652TIP3 H229266 3.941 3.243 -2.341 + 7653TIP3 OH229267 3.334 2.637 -2.306 + 7653TIP3 H129268 3.429 2.656 -2.293 + 7653TIP3 H229269 3.337 2.559 -2.365 + 7654TIP3 OH229270 3.234 3.154 -1.830 + 7654TIP3 H129271 3.162 3.116 -1.883 + 7654TIP3 H229272 3.244 3.085 -1.760 + 7655TIP3 OH229273 3.272 2.946 -1.630 + 7655TIP3 H129274 3.242 2.858 -1.597 + 7655TIP3 H229275 3.305 2.978 -1.544 + 7656TIP3 OH229276 3.256 2.259 -1.396 + 7656TIP3 H129277 3.269 2.327 -1.464 + 7656TIP3 H229278 3.335 2.271 -1.340 + 7657TIP3 OH229279 3.272 1.836 -0.696 + 7657TIP3 H129280 3.336 1.838 -0.768 + 7657TIP3 H229281 3.198 1.788 -0.735 + 7658TIP3 OH229282 3.362 1.675 -1.469 + 7658TIP3 H129283 3.405 1.588 -1.460 + 7658TIP3 H229284 3.430 1.733 -1.432 + 7659TIP3 OH229285 3.202 1.950 -1.358 + 7659TIP3 H129286 3.266 1.939 -1.430 + 7659TIP3 H229287 3.227 2.039 -1.328 + 7660TIP3 OH229288 3.236 1.558 -1.970 + 7660TIP3 H129289 3.143 1.583 -1.984 + 7660TIP3 H229290 3.285 1.620 -2.028 + 7661TIP3 OH229291 3.254 1.448 -1.150 + 7661TIP3 H129292 3.183 1.430 -1.086 + 7661TIP3 H229293 3.207 1.504 -1.214 + 7662TIP3 OH229294 3.456 2.760 -0.682 + 7662TIP3 H129295 3.385 2.753 -0.748 + 7662TIP3 H229296 3.406 2.758 -0.599 + 7663TIP3 OH229297 3.743 2.858 -1.112 + 7663TIP3 H129298 3.704 2.939 -1.148 + 7663TIP3 H229299 3.837 2.873 -1.131 + 7664TIP3 OH229300 4.221 3.021 -0.825 + 7664TIP3 H129301 4.204 2.987 -0.736 + 7664TIP3 H229302 4.315 3.044 -0.817 + 7665TIP3 OH229303 3.485 3.164 -1.077 + 7665TIP3 H129304 3.420 3.217 -1.125 + 7665TIP3 H229305 3.441 3.154 -0.992 + 7666TIP3 OH229306 3.731 3.133 -1.224 + 7666TIP3 H129307 3.645 3.147 -1.179 + 7666TIP3 H229308 3.729 3.203 -1.291 + 7667TIP3 OH229309 4.197 3.108 -1.269 + 7667TIP3 H129310 4.177 3.159 -1.350 + 7667TIP3 H229311 4.258 3.167 -1.222 + 7668TIP3 OH229312 3.435 3.036 -1.385 + 7668TIP3 H129313 3.422 2.981 -1.304 + 7668TIP3 H229314 3.504 2.983 -1.429 + 7669TIP3 OH229315 3.638 2.906 -1.551 + 7669TIP3 H129316 3.616 2.817 -1.514 + 7669TIP3 H229317 3.721 2.925 -1.505 + 7670TIP3 OH229318 3.915 2.961 -1.453 + 7670TIP3 H129319 3.933 2.869 -1.475 + 7670TIP3 H229320 3.919 2.959 -1.356 + 7671TIP3 OH229321 4.275 1.504 -1.522 + 7671TIP3 H129322 4.185 1.470 -1.506 + 7671TIP3 H229323 4.292 1.470 -1.610 + 7672TIP3 OH229324 3.478 1.415 -1.768 + 7672TIP3 H129325 3.392 1.397 -1.810 + 7672TIP3 H229326 3.522 1.329 -1.780 + 7673TIP3 OH229327 3.360 1.365 -2.179 + 7673TIP3 H129328 3.412 1.431 -2.228 + 7673TIP3 H229329 3.318 1.419 -2.110 + 7674TIP3 OH229330 3.930 1.397 -1.780 + 7674TIP3 H129331 4.022 1.427 -1.787 + 7674TIP3 H229332 3.922 1.389 -1.684 + 7675TIP3 OH229333 3.383 2.962 -2.067 + 7675TIP3 H129334 3.316 2.950 -2.136 + 7675TIP3 H229335 3.378 3.057 -2.054 + 7676TIP3 OH229336 3.532 1.548 -2.337 + 7676TIP3 H129337 3.592 1.491 -2.388 + 7676TIP3 H229338 3.593 1.582 -2.268 + 7677TIP3 OH229339 4.066 1.562 -2.082 + 7677TIP3 H129340 4.064 1.498 -2.009 + 7677TIP3 H229341 4.062 1.647 -2.033 + 7678TIP3 OH229342 4.263 3.124 -2.254 + 7678TIP3 H129343 4.351 3.162 -2.272 + 7678TIP3 H229344 4.249 3.066 -2.331 + 7679TIP3 OH229345 3.461 1.430 -0.821 + 7679TIP3 H129346 3.426 1.357 -0.768 + 7679TIP3 H229347 3.554 1.431 -0.791 + 7680TIP3 OH229348 3.695 1.378 -0.642 + 7680TIP3 H129349 3.780 1.346 -0.678 + 7680TIP3 H229350 3.665 1.299 -0.594 + 7681TIP3 OH229351 3.524 3.055 -2.384 + 7681TIP3 H129352 3.499 3.080 -2.293 + 7681TIP3 H229353 3.601 2.998 -2.369 + 7682TIP3 OH229354 -3.158 4.202 -1.760 + 7682TIP3 H129355 -3.188 4.294 -1.758 + 7682TIP3 H229356 -3.233 4.161 -1.806 + 7683TIP3 OH229357 -3.280 4.133 -1.432 + 7683TIP3 H129358 -3.275 4.080 -1.350 + 7683TIP3 H229359 -3.303 4.067 -1.498 + 7684TIP3 OH229360 -4.021 4.074 -1.276 + 7684TIP3 H129361 -4.033 4.005 -1.208 + 7684TIP3 H229362 -3.967 4.138 -1.227 + 7685TIP3 OH229363 -4.212 3.922 -1.995 + 7685TIP3 H129364 -4.234 4.000 -1.942 + 7685TIP3 H229365 -4.299 3.879 -2.004 + 7686TIP3 OH229366 -4.194 4.120 -1.721 + 7686TIP3 H129367 -4.196 4.057 -1.648 + 7686TIP3 H229368 -4.100 4.142 -1.721 + 7687TIP3 OH229369 -2.559 3.521 -1.313 + 7687TIP3 H129370 -2.536 3.585 -1.243 + 7687TIP3 H229371 -2.499 3.550 -1.384 + 7688TIP3 OH229372 -3.095 3.804 -1.326 + 7688TIP3 H129373 -3.083 3.707 -1.322 + 7688TIP3 H229374 -3.105 3.818 -1.421 + 7689TIP3 OH229375 -3.798 3.605 -1.620 + 7689TIP3 H129376 -3.785 3.691 -1.665 + 7689TIP3 H229377 -3.834 3.553 -1.694 + 7690TIP3 OH229378 -3.014 3.622 -1.788 + 7690TIP3 H129379 -2.955 3.580 -1.721 + 7690TIP3 H229380 -2.948 3.668 -1.843 + 7691TIP3 OH229381 -4.143 3.878 -1.570 + 7691TIP3 H129382 -4.083 3.843 -1.501 + 7691TIP3 H229383 -4.117 3.822 -1.645 + 7692TIP3 OH229384 -3.589 4.018 -1.622 + 7692TIP3 H129385 -3.522 3.959 -1.581 + 7692TIP3 H229386 -3.645 3.953 -1.668 + 7693TIP3 OH229387 -2.487 3.659 -1.065 + 7693TIP3 H129388 -2.543 3.732 -1.096 + 7693TIP3 H229389 -2.509 3.658 -0.971 + 7694TIP3 OH229390 -3.919 3.487 -1.202 + 7694TIP3 H129391 -3.962 3.534 -1.275 + 7694TIP3 H229392 -3.981 3.503 -1.129 + 7695TIP3 OH229393 -3.647 4.266 -1.224 + 7695TIP3 H129394 -3.727 4.319 -1.218 + 7695TIP3 H229395 -3.581 4.337 -1.233 + 7696TIP3 OH229396 -2.830 3.545 -1.583 + 7696TIP3 H129397 -2.873 3.490 -1.516 + 7696TIP3 H229398 -2.779 3.607 -1.528 + 7697TIP3 OH229399 -3.957 3.691 -1.410 + 7697TIP3 H129400 -3.894 3.749 -1.364 + 7697TIP3 H229401 -3.899 3.654 -1.480 + 7698TIP3 OH229402 -2.818 3.459 -1.200 + 7698TIP3 H129403 -2.895 3.501 -1.243 + 7698TIP3 H229404 -2.745 3.481 -1.261 + 7699TIP3 OH229405 -3.505 3.233 -1.494 + 7699TIP3 H129406 -3.529 3.138 -1.500 + 7699TIP3 H229407 -3.588 3.272 -1.457 + 7700TIP3 OH229408 -3.308 4.143 -2.020 + 7700TIP3 H129409 -3.372 4.179 -2.084 + 7700TIP3 H229410 -3.230 4.134 -2.078 + 7701TIP3 OH229411 -3.267 3.942 -2.302 + 7701TIP3 H129412 -3.194 3.979 -2.249 + 7701TIP3 H229413 -3.217 3.892 -2.369 + 7702TIP3 OH229414 -2.556 4.054 -1.196 + 7702TIP3 H129415 -2.620 4.127 -1.182 + 7702TIP3 H229416 -2.504 4.094 -1.269 + 7703TIP3 OH229417 -2.936 4.140 -1.919 + 7703TIP3 H129418 -3.001 4.162 -1.850 + 7703TIP3 H229419 -2.869 4.090 -1.869 + 7704TIP3 OH229420 -2.963 3.980 -1.026 + 7704TIP3 H129421 -2.959 4.057 -0.967 + 7704TIP3 H229422 -3.018 4.018 -1.098 + 7705TIP3 OH229423 -3.771 4.217 -1.730 + 7705TIP3 H129424 -3.800 4.181 -1.816 + 7705TIP3 H229425 -3.702 4.154 -1.704 + 7706TIP3 OH229426 -3.731 4.075 -1.390 + 7706TIP3 H129427 -3.668 4.077 -1.466 + 7706TIP3 H229428 -3.696 4.145 -1.331 + 7707TIP3 OH229429 -3.056 4.074 -2.155 + 7707TIP3 H129430 -2.998 4.101 -2.080 + 7707TIP3 H229431 -3.009 4.119 -2.230 + 7708TIP3 OH229432 -3.957 4.144 -0.989 + 7708TIP3 H129433 -3.949 4.202 -0.910 + 7708TIP3 H229434 -4.048 4.167 -1.015 + 7709TIP3 OH229435 -2.705 3.246 -2.213 + 7709TIP3 H129436 -2.792 3.257 -2.170 + 7709TIP3 H229437 -2.669 3.336 -2.209 + 7710TIP3 OH229438 -3.896 4.087 -1.975 + 7710TIP3 H129439 -3.912 4.164 -2.033 + 7710TIP3 H229440 -3.963 4.024 -2.007 + 7711TIP3 OH229441 -4.201 4.278 -1.110 + 7711TIP3 H129442 -4.258 4.314 -1.180 + 7711TIP3 H229443 -4.264 4.242 -1.045 + 7712TIP3 OH229444 -2.764 3.837 -0.792 + 7712TIP3 H129445 -2.815 3.876 -0.865 + 7712TIP3 H229446 -2.759 3.744 -0.821 + 7713TIP3 OH229447 -3.748 3.348 -1.404 + 7713TIP3 H129448 -3.831 3.339 -1.454 + 7713TIP3 H229449 -3.771 3.421 -1.345 + 7714TIP3 OH229450 -3.311 3.306 -1.039 + 7714TIP3 H129451 -3.259 3.254 -0.975 + 7714TIP3 H229452 -3.402 3.273 -1.026 + 7715TIP3 OH229453 -2.993 3.685 -0.986 + 7715TIP3 H129454 -3.055 3.671 -0.912 + 7715TIP3 H229455 -3.002 3.780 -1.004 + 7716TIP3 OH229456 -2.917 4.176 -2.361 + 7716TIP3 H129457 -2.921 4.158 -2.457 + 7716TIP3 H229458 -2.828 4.216 -2.354 + 7717TIP3 OH229459 -3.330 3.557 -2.312 + 7717TIP3 H129460 -3.380 3.544 -2.230 + 7717TIP3 H229461 -3.371 3.490 -2.369 + 7718TIP3 OH229462 -3.761 3.827 -1.261 + 7718TIP3 H129463 -3.823 3.839 -1.187 + 7718TIP3 H229464 -3.756 3.917 -1.299 + 7719TIP3 OH229465 -3.769 3.833 -1.775 + 7719TIP3 H129466 -3.865 3.830 -1.793 + 7719TIP3 H229467 -3.734 3.817 -1.865 + 7720TIP3 OH229468 -3.207 3.898 -1.895 + 7720TIP3 H129469 -3.252 3.975 -1.934 + 7720TIP3 H229470 -3.139 3.879 -1.962 + 7721TIP3 OH229471 -3.287 3.921 -0.753 + 7721TIP3 H129472 -3.337 3.843 -0.721 + 7721TIP3 H229473 -3.198 3.905 -0.716 + 7722TIP3 OH229474 -3.124 3.830 -1.620 + 7722TIP3 H129475 -3.150 3.885 -1.695 + 7722TIP3 H229476 -3.099 3.749 -1.668 + 7723TIP3 OH229477 -4.023 3.842 -1.080 + 7723TIP3 H129478 -4.000 3.884 -0.996 + 7723TIP3 H229479 -4.052 3.754 -1.051 + 7724TIP3 OH229480 -3.687 3.603 -2.419 + 7724TIP3 H129481 -3.724 3.565 -2.338 + 7724TIP3 H229482 -3.764 3.617 -2.474 + 7725TIP3 OH229483 -4.320 3.604 -1.714 + 7725TIP3 H129484 -4.304 3.580 -1.620 + 7725TIP3 H229485 -4.278 3.532 -1.760 + 7726TIP3 OH229486 -4.208 3.645 -2.131 + 7726TIP3 H129487 -4.148 3.674 -2.202 + 7726TIP3 H229488 -4.291 3.687 -2.157 + 7727TIP3 OH229489 -3.225 3.997 -1.177 + 7727TIP3 H129490 -3.170 3.930 -1.224 + 7727TIP3 H229491 -3.251 3.947 -1.098 + 7728TIP3 OH229492 -3.491 3.592 -1.671 + 7728TIP3 H129493 -3.585 3.591 -1.648 + 7728TIP3 H229494 -3.449 3.577 -1.585 + 7729TIP3 OH229495 -4.041 3.720 -1.809 + 7729TIP3 H129496 -4.115 3.735 -1.871 + 7729TIP3 H229497 -4.003 3.637 -1.843 + 7730TIP3 OH229498 -3.671 3.749 -2.037 + 7730TIP3 H129499 -3.574 3.758 -2.030 + 7730TIP3 H229500 -3.695 3.811 -2.108 + 7731TIP3 OH229501 -3.052 3.506 -1.370 + 7731TIP3 H129502 -3.115 3.508 -1.295 + 7731TIP3 H229503 -3.111 3.474 -1.440 + 7732TIP3 OH229504 -3.826 3.878 -2.259 + 7732TIP3 H129505 -3.882 3.844 -2.330 + 7732TIP3 H229506 -3.744 3.897 -2.307 + 7733TIP3 OH229507 -3.956 4.308 -0.775 + 7733TIP3 H129508 -3.891 4.357 -0.721 + 7733TIP3 H229509 -4.036 4.321 -0.721 + 7734TIP3 OH229510 -3.391 3.848 -1.490 + 7734TIP3 H129511 -3.314 3.808 -1.533 + 7734TIP3 H229512 -3.404 3.789 -1.413 + 7735TIP3 OH229513 -3.873 3.485 -1.864 + 7735TIP3 H129514 -3.917 3.399 -1.859 + 7735TIP3 H229515 -3.792 3.464 -1.912 + 7736TIP3 OH229516 -3.492 3.694 -1.265 + 7736TIP3 H129517 -3.569 3.753 -1.264 + 7736TIP3 H229518 -3.442 3.721 -1.185 + 7737TIP3 OH229519 -3.526 4.365 -2.046 + 7737TIP3 H129520 -3.558 4.301 -2.112 + 7737TIP3 H229521 -3.465 4.317 -1.990 + 7738TIP3 OH229522 -2.731 4.265 -1.207 + 7738TIP3 H129523 -2.704 4.311 -1.289 + 7738TIP3 H229524 -2.826 4.256 -1.227 + 7739TIP3 OH229525 -3.062 3.615 -2.297 + 7739TIP3 H129526 -3.160 3.615 -2.302 + 7739TIP3 H229527 -3.043 3.689 -2.236 + 7740TIP3 OH229528 -2.994 3.798 -2.090 + 7740TIP3 H129529 -2.906 3.781 -2.052 + 7740TIP3 H229530 -2.982 3.885 -2.132 + 7741TIP3 OH229531 -3.973 4.217 -1.543 + 7741TIP3 H129532 -3.885 4.232 -1.584 + 7741TIP3 H229533 -3.949 4.167 -1.464 + 7742TIP3 OH229534 -4.283 4.108 -0.919 + 7742TIP3 H129535 -4.237 4.047 -0.858 + 7742TIP3 H229536 -4.299 4.053 -0.999 + 7743TIP3 OH229537 -3.542 4.050 -0.765 + 7743TIP3 H129538 -3.577 4.027 -0.853 + 7743TIP3 H229539 -3.447 4.028 -0.777 + 7744TIP3 OH229540 -2.537 3.798 -2.118 + 7744TIP3 H129541 -2.591 3.779 -2.197 + 7744TIP3 H229542 -2.523 3.894 -2.132 + 7745TIP3 OH229543 -2.989 4.181 -1.340 + 7745TIP3 H129544 -3.080 4.182 -1.373 + 7745TIP3 H229545 -2.941 4.135 -1.410 + 7746TIP3 OH229546 -4.159 4.100 -2.297 + 7746TIP3 H129547 -4.083 4.146 -2.257 + 7746TIP3 H229548 -4.229 4.164 -2.277 + 7747TIP3 OH229549 -4.100 3.572 -1.001 + 7747TIP3 H129550 -4.185 3.608 -1.032 + 7747TIP3 H229551 -4.123 3.487 -0.961 + 7748TIP3 OH229552 -3.960 -4.393 -2.135 + 7748TIP3 H129553 -4.051 -4.358 -2.127 + 7748TIP3 H229554 -3.911 -4.312 -2.154 + 7749TIP3 OH229555 -3.209 3.548 -1.151 + 7749TIP3 H129556 -3.149 3.576 -1.080 + 7749TIP3 H229557 -3.259 3.475 -1.109 + 7750TIP3 OH229558 -3.146 3.493 -2.024 + 7750TIP3 H129559 -3.128 3.545 -2.103 + 7750TIP3 H229560 -3.100 3.544 -1.955 + 7751TIP3 OH229561 -3.404 3.692 -1.929 + 7751TIP3 H129562 -3.328 3.752 -1.915 + 7751TIP3 H229563 -3.434 3.675 -1.837 + 7752TIP3 OH229564 -3.365 3.790 -1.012 + 7752TIP3 H129565 -3.361 3.841 -0.929 + 7752TIP3 H229566 -3.316 3.711 -0.988 + 7753TIP3 OH229567 -3.346 3.393 -1.835 + 7753TIP3 H129568 -3.366 3.463 -1.770 + 7753TIP3 H229569 -3.273 3.435 -1.885 + 7754TIP3 OH229570 -3.774 3.494 -2.177 + 7754TIP3 H129571 -3.765 3.575 -2.123 + 7754TIP3 H229572 -3.692 3.447 -2.153 + 7755TIP3 OH229573 -2.741 3.583 -0.924 + 7755TIP3 H129574 -2.836 3.597 -0.940 + 7755TIP3 H229575 -2.714 3.564 -1.015 + 7756TIP3 OH229576 -2.887 3.967 -1.530 + 7756TIP3 H129577 -2.972 3.922 -1.548 + 7756TIP3 H229578 -2.840 3.899 -1.476 + 7757TIP3 OH229579 -4.113 3.799 -2.362 + 7757TIP3 H129580 -4.108 3.892 -2.337 + 7757TIP3 H229581 -4.198 3.789 -2.404 + 7758TIP3 OH229582 -4.024 3.294 -1.489 + 7758TIP3 H129583 -4.059 3.294 -1.580 + 7758TIP3 H229584 -4.069 3.216 -1.450 + 7759TIP3 OH229585 -4.199 4.349 -0.666 + 7759TIP3 H129586 -4.194 4.253 -0.660 + 7759TIP3 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-0.769 + 7776TIP3 H229638 -3.160 3.543 -0.752 + 7777TIP3 OH229639 -3.019 3.453 -0.637 + 7777TIP3 H129640 -3.036 3.358 -0.621 + 7777TIP3 H229641 -3.038 3.495 -0.551 + 7778TIP3 OH229642 -4.013 3.597 -0.694 + 7778TIP3 H129643 -4.017 3.525 -0.759 + 7778TIP3 H229644 -4.033 3.552 -0.611 + 7779TIP3 OH229645 -3.601 3.192 -0.795 + 7779TIP3 H129646 -3.542 3.115 -0.790 + 7779TIP3 H229647 -3.604 3.207 -0.891 + 7780TIP3 OH229648 -3.506 3.378 -0.608 + 7780TIP3 H129649 -3.537 3.319 -0.681 + 7780TIP3 H229650 -3.574 3.447 -0.607 + 7781TIP3 OH229651 -2.570 4.358 -2.014 + 7781TIP3 H129652 -2.474 4.365 -2.025 + 7781TIP3 H229653 -2.582 4.277 -1.962 + 7782TIP3 OH229654 -2.532 4.133 -1.847 + 7782TIP3 H129655 -2.608 4.089 -1.806 + 7782TIP3 H229656 -2.473 4.151 -1.772 + 7783TIP3 OH229657 -2.514 4.093 -2.194 + 7783TIP3 H129658 -2.576 4.117 -2.265 + 7783TIP3 H229659 -2.526 4.168 -2.134 + 7784TIP3 OH229660 -2.687 3.843 -2.361 + 7784TIP3 H129661 -2.666 3.907 -2.431 + 7784TIP3 H229662 -2.710 3.762 -2.411 + 7785TIP3 OH229663 -2.758 3.966 -1.773 + 7785TIP3 H129664 -2.759 3.869 -1.786 + 7785TIP3 H229665 -2.793 3.974 -1.681 + 7786TIP3 OH229666 -4.247 4.214 -1.388 + 7786TIP3 H129667 -4.231 4.179 -1.476 + 7786TIP3 H229668 -4.178 4.170 -1.334 + 7787TIP3 OH229669 -2.672 4.161 -0.849 + 7787TIP3 H129670 -2.599 4.101 -0.823 + 7787TIP3 H229671 -2.629 4.243 -0.876 + 7788TIP3 OH229672 -2.529 3.965 -0.734 + 7788TIP3 H129673 -2.610 3.912 -0.752 + 7788TIP3 H229674 -2.461 3.895 -0.730 + 7789TIP3 OH229675 -2.740 3.579 -2.442 + 7789TIP3 H129676 -2.681 3.530 -2.382 + 7789TIP3 H229677 -2.820 3.524 -2.447 + 7790TIP3 OH229678 -2.759 3.706 -1.946 + 7790TIP3 H129679 -2.733 3.611 -1.941 + 7790TIP3 H229680 -2.678 3.743 -1.987 + 7791TIP3 OH229681 -2.737 3.766 -1.403 + 7791TIP3 H129682 -2.640 3.780 -1.406 + 7791TIP3 H229683 -2.752 3.772 -1.308 + 7792TIP3 OH229684 -2.720 3.837 -1.121 + 7792TIP3 H129685 -2.806 3.876 -1.096 + 7792TIP3 H229686 -2.668 3.917 -1.145 + 7793TIP3 OH229687 -4.289 3.703 -0.770 + 7793TIP3 H129688 -4.200 3.665 -0.759 + 7793TIP3 H229689 -4.349 3.634 -0.740 + 7794TIP3 OH229690 -2.463 3.253 -0.592 + 7794TIP3 H129691 -2.423 3.184 -0.648 + 7794TIP3 H229692 -2.462 3.330 -0.651 + 7795TIP3 OH229693 -2.713 3.427 -1.949 + 7795TIP3 H129694 -2.701 3.396 -1.858 + 7795TIP3 H229695 -2.792 3.378 -1.977 + 7796TIP3 OH229696 -4.194 3.556 -1.451 + 7796TIP3 H129697 -4.159 3.466 -1.445 + 7796TIP3 H229698 -4.117 3.611 -1.425 + 7797TIP3 OH229699 -4.327 3.815 -1.357 + 7797TIP3 H129700 -4.292 3.766 -1.433 + 7797TIP3 H229701 -4.308 3.906 -1.381 + 7798TIP3 OH229702 -2.526 3.457 -0.767 + 7798TIP3 H129703 -2.614 3.500 -0.762 + 7798TIP3 H229704 -2.539 3.403 -0.847 + 7799TIP3 OH229705 -2.517 3.476 -2.284 + 7799TIP3 H129706 -2.483 3.395 -2.327 + 7799TIP3 H229707 -2.436 3.528 -2.272 + 7800TIP3 OH229708 -4.315 3.428 -2.009 + 7800TIP3 H129709 -4.400 3.459 -2.044 + 7800TIP3 H229710 -4.256 3.500 -2.042 + 7801TIP3 OH229711 -4.292 3.321 -1.175 + 7801TIP3 H129712 -4.358 3.316 -1.102 + 7801TIP3 H229713 -4.334 3.379 -1.241 + 7802TIP3 OH229714 -2.639 3.281 -0.969 + 7802TIP3 H129715 -2.719 3.303 -1.020 + 7802TIP3 H229716 -2.618 3.191 -1.003 + 7803TIP3 OH229717 -3.296 3.429 -1.522 + 7803TIP3 H129718 -3.366 3.363 -1.508 + 7803TIP3 H229719 -3.237 3.384 -1.584 + 7804TIP3 OH229720 -2.802 3.229 -1.477 + 7804TIP3 H129721 -2.727 3.276 -1.516 + 7804TIP3 H229722 -2.876 3.262 -1.530 + 7805TIP3 OH229723 -2.594 3.341 -1.692 + 7805TIP3 H129724 -2.521 3.303 -1.744 + 7805TIP3 H229725 -2.562 3.433 -1.680 + 7806TIP3 OH229726 -4.107 3.288 -1.770 + 7806TIP3 H129727 -4.180 3.259 -1.826 + 7806TIP3 H229728 -4.045 3.213 -1.780 + 7807TIP3 OH229729 -4.182 3.249 -2.189 + 7807TIP3 H129730 -4.131 3.316 -2.238 + 7807TIP3 H229731 -4.233 3.305 -2.128 + 7808TIP3 OH229732 -3.615 3.283 -1.779 + 7808TIP3 H129733 -3.524 3.314 -1.794 + 7808TIP3 H229734 -3.617 3.276 -1.683 + 7809TIP3 OH229735 -3.054 3.287 -1.638 + 7809TIP3 H129736 -3.030 3.273 -1.731 + 7809TIP3 H229737 -3.094 3.202 -1.615 + 7810TIP3 OH229738 -2.945 3.288 -2.039 + 7810TIP3 H129739 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-1.237 + 7819TIP3 OH229765 -2.379 3.885 -1.878 + 7819TIP3 H129766 -2.421 3.972 -1.872 + 7819TIP3 H229767 -2.448 3.833 -1.921 + 7820TIP3 OH229768 -2.284 4.135 -1.693 + 7820TIP3 H129769 -2.285 4.055 -1.637 + 7820TIP3 H229770 -2.204 4.120 -1.744 + 7821TIP3 OH229771 -0.669 3.519 -1.311 + 7821TIP3 H129772 -0.652 3.586 -1.243 + 7821TIP3 H229773 -0.615 3.553 -1.384 + 7822TIP3 OH229774 -1.208 3.804 -1.326 + 7822TIP3 H129775 -1.197 3.708 -1.324 + 7822TIP3 H229776 -1.222 3.820 -1.421 + 7823TIP3 OH229777 -1.916 3.605 -1.618 + 7823TIP3 H129778 -1.898 3.689 -1.664 + 7823TIP3 H229779 -1.945 3.551 -1.694 + 7824TIP3 OH229780 -1.125 3.628 -1.781 + 7824TIP3 H129781 -1.066 3.581 -1.719 + 7824TIP3 H229782 -1.062 3.666 -1.843 + 7825TIP3 OH229783 -2.247 3.876 -1.568 + 7825TIP3 H129784 -2.182 3.831 -1.512 + 7825TIP3 H229785 -2.235 3.829 -1.653 + 7826TIP3 OH229786 -1.705 4.018 -1.619 + 7826TIP3 H129787 -1.636 3.960 -1.581 + 7826TIP3 H229788 -1.757 3.955 -1.671 + 7827TIP3 OH229789 -0.600 3.659 -1.064 + 7827TIP3 H129790 -0.658 3.732 -1.095 + 7827TIP3 H229791 -0.624 3.657 -0.970 + 7828TIP3 OH229792 -2.036 3.483 -1.201 + 7828TIP3 H129793 -2.074 3.533 -1.275 + 7828TIP3 H229794 -2.101 3.502 -1.131 + 7829TIP3 OH229795 -1.761 4.266 -1.225 + 7829TIP3 H129796 -1.842 4.320 -1.220 + 7829TIP3 H229797 -1.695 4.337 -1.233 + 7830TIP3 OH229798 -0.938 3.543 -1.583 + 7830TIP3 H129799 -0.988 3.488 -1.520 + 7830TIP3 H229800 -0.895 3.608 -1.524 + 7831TIP3 OH229801 -2.073 3.688 -1.408 + 7831TIP3 H129802 -2.009 3.746 -1.362 + 7831TIP3 H229803 -2.017 3.653 -1.481 + 7832TIP3 OH229804 -0.931 3.461 -1.198 + 7832TIP3 H129805 -1.009 3.500 -1.243 + 7832TIP3 H229806 -0.860 3.480 -1.263 + 7833TIP3 OH229807 -1.620 3.231 -1.491 + 7833TIP3 H129808 -1.646 3.137 -1.498 + 7833TIP3 H229809 -1.704 3.271 -1.458 + 7834TIP3 OH229810 -1.421 4.144 -2.018 + 7834TIP3 H129811 -1.487 4.176 -2.082 + 7834TIP3 H229812 -1.344 4.132 -2.076 + 7835TIP3 OH229813 -1.383 3.947 -2.305 + 7835TIP3 H129814 -1.309 3.979 -2.250 + 7835TIP3 H229815 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-1.970 + 7844TIP3 H129841 -2.027 4.167 -2.032 + 7844TIP3 H229842 -2.069 4.023 -2.011 + 7845TIP3 OH229843 -2.418 4.308 -1.096 + 7845TIP3 H129844 -2.412 4.293 -1.192 + 7845TIP3 H229845 -2.380 4.225 -1.060 + 7846TIP3 OH229846 -0.879 3.838 -0.793 + 7846TIP3 H129847 -0.930 3.876 -0.866 + 7846TIP3 H229848 -0.874 3.744 -0.820 + 7847TIP3 OH229849 -1.862 3.345 -1.398 + 7847TIP3 H129850 -1.939 3.342 -1.458 + 7847TIP3 H229851 -1.883 3.424 -1.347 + 7848TIP3 OH229852 -1.425 3.306 -1.038 + 7848TIP3 H129853 -1.372 3.254 -0.975 + 7848TIP3 H229854 -1.515 3.272 -1.026 + 7849TIP3 OH229855 -1.106 3.685 -0.985 + 7849TIP3 H129856 -1.170 3.671 -0.912 + 7849TIP3 H229857 -1.117 3.780 -1.004 + 7850TIP3 OH229858 -1.029 4.176 -2.361 + 7850TIP3 H129859 -1.037 4.159 -2.457 + 7850TIP3 H229860 -0.940 4.215 -2.355 + 7851TIP3 OH229861 -1.450 3.564 -2.309 + 7851TIP3 H129862 -1.497 3.556 -2.225 + 7851TIP3 H229863 -1.491 3.491 -2.359 + 7852TIP3 OH229864 -1.875 3.824 -1.259 + 7852TIP3 H129865 -1.937 3.839 -1.186 + 7852TIP3 H229866 -1.867 3.914 -1.298 + 7853TIP3 OH229867 -1.882 3.836 -1.773 + 7853TIP3 H129868 -1.976 3.825 -1.793 + 7853TIP3 H229869 -1.843 3.818 -1.862 + 7854TIP3 OH229870 -1.327 3.895 -1.894 + 7854TIP3 H129871 -1.376 3.968 -1.936 + 7854TIP3 H229872 -1.262 3.872 -1.962 + 7855TIP3 OH229873 -1.401 3.921 -0.752 + 7855TIP3 H129874 -1.452 3.843 -0.721 + 7855TIP3 H229875 -1.312 3.904 -0.716 + 7856TIP3 OH229876 -1.236 3.834 -1.622 + 7856TIP3 H129877 -1.268 3.885 -1.698 + 7856TIP3 H229878 -1.213 3.751 -1.669 + 7857TIP3 OH229879 -2.138 3.841 -1.083 + 7857TIP3 H129880 -2.115 3.879 -0.998 + 7857TIP3 H229881 -2.173 3.754 -1.057 + 7858TIP3 OH229882 -1.804 3.614 -2.422 + 7858TIP3 H129883 -1.834 3.573 -2.338 + 7858TIP3 H229884 -1.883 3.609 -2.477 + 7859TIP3 OH229885 -2.459 3.586 -1.714 + 7859TIP3 H129886 -2.397 3.590 -1.638 + 7859TIP3 H229887 -2.404 3.553 -1.786 + 7860TIP3 OH229888 -2.301 3.633 -2.142 + 7860TIP3 H129889 -2.243 3.679 -2.207 + 7860TIP3 H229890 -2.369 3.701 -2.127 + 7861TIP3 OH229891 -1.338 3.997 -1.175 + 7861TIP3 H129892 -1.285 3.931 -1.225 + 7861TIP3 H229893 -1.366 3.944 -1.098 + 7862TIP3 OH229894 -1.602 3.593 -1.670 + 7862TIP3 H129895 -1.697 3.585 -1.652 + 7862TIP3 H229896 -1.564 3.573 -1.583 + 7863TIP3 OH229897 -2.152 3.714 -1.801 + 7863TIP3 H129898 -2.228 3.742 -1.854 + 7863TIP3 H229899 -2.116 3.638 -1.851 + 7864TIP3 OH229900 -1.785 3.766 -2.027 + 7864TIP3 H129901 -1.690 3.742 -2.029 + 7864TIP3 H229902 -1.799 3.814 -2.110 + 7865TIP3 OH229903 -1.163 3.508 -1.368 + 7865TIP3 H129904 -1.229 3.510 -1.296 + 7865TIP3 H229905 -1.220 3.471 -1.439 + 7866TIP3 OH229906 -1.945 3.881 -2.259 + 7866TIP3 H129907 -1.996 3.840 -2.330 + 7866TIP3 H229908 -1.860 3.896 -2.304 + 7867TIP3 OH229909 -2.047 4.316 -0.792 + 7867TIP3 H129910 -1.990 4.365 -0.729 + 7867TIP3 H229911 -2.128 4.305 -0.737 + 7868TIP3 OH229912 -1.503 3.851 -1.486 + 7868TIP3 H129913 -1.436 3.806 -1.539 + 7868TIP3 H229914 -1.517 3.788 -1.413 + 7869TIP3 OH229915 -1.971 3.491 -1.876 + 7869TIP3 H129916 -2.017 3.408 -1.861 + 7869TIP3 H229917 -1.887 3.460 -1.915 + 7870TIP3 OH229918 -1.608 3.692 -1.263 + 7870TIP3 H129919 -1.684 3.753 -1.265 + 7870TIP3 H229920 -1.557 3.721 -1.185 + 7871TIP3 OH229921 -1.637 4.365 -2.050 + 7871TIP3 H129922 -1.674 4.300 -2.112 + 7871TIP3 H229923 -1.582 4.314 -1.989 + 7872TIP3 OH229924 -0.844 4.266 -1.208 + 7872TIP3 H129925 -0.821 4.312 -1.291 + 7872TIP3 H229926 -0.939 4.256 -1.224 + 7873TIP3 OH229927 -1.181 3.624 -2.306 + 7873TIP3 H129928 -1.279 3.613 -2.302 + 7873TIP3 H229929 -1.163 3.687 -2.234 + 7874TIP3 OH229930 -1.111 3.798 -2.089 + 7874TIP3 H129931 -1.023 3.781 -2.051 + 7874TIP3 H229932 -1.099 3.884 -2.132 + 7875TIP3 OH229933 -2.051 4.248 -1.505 + 7875TIP3 H129934 -1.991 4.240 -1.582 + 7875TIP3 H229935 -2.038 4.162 -1.462 + 7876TIP3 OH229936 -2.344 4.079 -0.970 + 7876TIP3 H129937 -2.336 4.042 -0.880 + 7876TIP3 H229938 -2.420 4.031 -1.007 + 7877TIP3 OH229939 -1.656 4.048 -0.765 + 7877TIP3 H129940 -1.690 4.028 -0.854 + 7877TIP3 H229941 -1.562 4.028 -0.776 + 7878TIP3 OH229942 -0.649 3.797 -2.119 + 7878TIP3 H129943 -0.705 3.779 -2.197 + 7878TIP3 H229944 -0.637 3.893 -2.132 + 7879TIP3 OH229945 -1.103 4.181 -1.340 + 7879TIP3 H129946 -1.195 4.182 -1.373 + 7879TIP3 H229947 -1.056 4.134 -1.411 + 7880TIP3 OH229948 -2.250 4.096 -2.315 + 7880TIP3 H129949 -2.188 4.153 -2.267 + 7880TIP3 H229950 -2.333 4.113 -2.268 + 7881TIP3 OH229951 -2.222 3.566 -1.001 + 7881TIP3 H129952 -2.312 3.590 -1.030 + 7881TIP3 H229953 -2.237 3.477 -0.964 + 7882TIP3 OH229954 -2.072 -4.387 -2.131 + 7882TIP3 H129955 -2.162 -4.352 -2.114 + 7882TIP3 H229956 -2.025 -4.305 -2.153 + 7883TIP3 OH229957 -1.324 3.550 -1.149 + 7883TIP3 H129958 -1.263 3.575 -1.078 + 7883TIP3 H229959 -1.374 3.476 -1.110 + 7884TIP3 OH229960 -1.237 3.485 -2.030 + 7884TIP3 H129961 -1.250 3.551 -2.099 + 7884TIP3 H229962 -1.229 3.540 -1.950 + 7885TIP3 OH229963 -1.521 3.691 -1.949 + 7885TIP3 H129964 -1.445 3.743 -1.921 + 7885TIP3 H229965 -1.552 3.652 -1.866 + 7886TIP3 OH229966 -1.481 3.791 -1.011 + 7886TIP3 H129967 -1.475 3.841 -0.928 + 7886TIP3 H229968 -1.431 3.711 -0.991 + 7887TIP3 OH229969 -1.405 3.395 -1.789 + 7887TIP3 H129970 -1.486 3.448 -1.780 + 7887TIP3 H229971 -1.396 3.394 -1.886 + 7888TIP3 OH229972 -1.886 3.502 -2.186 + 7888TIP3 H129973 -1.879 3.573 -2.120 + 7888TIP3 H229974 -1.813 3.443 -2.153 + 7889TIP3 OH229975 -0.855 3.583 -0.925 + 7889TIP3 H129976 -0.951 3.598 -0.939 + 7889TIP3 H229977 -0.831 3.562 -1.016 + 7890TIP3 OH229978 -1.001 3.967 -1.530 + 7890TIP3 H129979 -1.087 3.925 -1.551 + 7890TIP3 H229980 -0.957 3.898 -1.476 + 7891TIP3 OH229981 -2.236 3.799 -2.361 + 7891TIP3 H129982 -2.218 3.894 -2.344 + 7891TIP3 H229983 -2.320 3.802 -2.407 + 7892TIP3 OH229984 -2.143 3.305 -1.484 + 7892TIP3 H129985 -2.157 3.304 -1.581 + 7892TIP3 H229986 -2.176 3.218 -1.457 + 7893TIP3 OH229987 -2.292 4.306 -0.679 + 7893TIP3 H129988 -2.315 4.212 -0.678 + 7893TIP3 H229989 -2.372 4.351 -0.707 + 7894TIP3 OH229990 -1.702 4.328 -0.726 + 7894TIP3 H129991 -1.701 4.346 -0.823 + 7894TIP3 H229992 -1.666 4.238 -0.723 + 7895TIP3 OH229993 -1.099 -4.376 -0.952 + 7895TIP3 H129994 -1.020 -4.330 -0.986 + 7895TIP3 H229995 -1.168 -4.312 -0.972 + 7896TIP3 OH229996 -2.235 4.023 -0.707 + 7896TIP3 H129997 -2.156 3.966 -0.714 + 7896TIP3 H229998 -2.233 4.045 -0.612 + 7897TIP3 OH229999 -1.777 4.161 -2.199 + 7897TIP3 H130000 -1.840 4.117 -2.142 + 7897TIP3 H230001 -1.760 4.094 -2.267 + 7898TIP3 OH230002 -1.862 3.933 -0.966 + 7898TIP3 H130003 -1.918 4.011 -0.951 + 7898TIP3 H230004 -1.798 3.968 -1.032 + 7899TIP3 OH230005 -1.693 3.959 -2.372 + 7899TIP3 H130006 -1.695 3.970 -2.469 + 7899TIP3 H230007 -1.597 3.955 -2.355 + 7900TIP3 OH230008 -1.332 4.215 -0.610 + 7900TIP3 H130009 -1.246 4.197 -0.649 + 7900TIP3 H230010 -1.366 4.127 -0.591 + 7901TIP3 OH230011 -0.760 4.189 -2.451 + 7901TIP3 H130012 -0.774 4.184 -2.547 + 7901TIP3 H230013 -0.761 4.286 -2.432 + 7902TIP3 OH230014 -1.805 3.663 -0.856 + 7902TIP3 H130015 -1.798 3.598 -0.929 + 7902TIP3 H230016 -1.824 3.745 -0.905 + 7903TIP3 OH230017 -1.771 3.510 -1.112 + 7903TIP3 H130018 -1.718 3.563 -1.174 + 7903TIP3 H230019 -1.861 3.515 -1.148 + 7904TIP3 OH230020 -1.621 4.067 -1.079 + 7904TIP3 H130021 -1.537 4.055 -1.127 + 7904TIP3 H230022 -1.656 4.148 -1.120 + 7905TIP3 OH230023 -1.157 3.849 -0.593 + 7905TIP3 H130024 -1.136 3.755 -0.581 + 7905TIP3 H230025 -1.069 3.888 -0.598 + 7906TIP3 OH230026 -1.063 4.137 -0.757 + 7906TIP3 H130027 -1.086 4.209 -0.821 + 7906TIP3 H230028 -0.972 4.116 -0.787 + 7907TIP3 OH230029 -1.989 3.850 -0.675 + 7907TIP3 H130030 -2.039 3.766 -0.678 + 7907TIP3 H230031 -1.907 3.826 -0.721 + 7908TIP3 OH230032 -1.701 3.243 -1.074 + 7908TIP3 H130033 -1.715 3.339 -1.092 + 7908TIP3 H230034 -1.769 3.203 -1.131 + 7909TIP3 OH230035 -1.571 3.700 -0.698 + 7909TIP3 H130036 -1.607 3.680 -0.609 + 7909TIP3 H230037 -1.651 3.682 -0.752 + 7910TIP3 OH230038 -1.319 3.606 -0.810 + 7910TIP3 H130039 -1.407 3.612 -0.769 + 7910TIP3 H230040 -1.274 3.543 -0.752 + 7911TIP3 OH230041 -1.133 3.453 -0.637 + 7911TIP3 H130042 -1.152 3.358 -0.621 + 7911TIP3 H230043 -1.153 3.494 -0.551 + 7912TIP3 OH230044 -2.116 3.594 -0.692 + 7912TIP3 H130045 -2.125 3.526 -0.760 + 7912TIP3 H230046 -2.141 3.545 -0.611 + 7913TIP3 OH230047 -1.717 3.191 -0.794 + 7913TIP3 H130048 -1.654 3.117 -0.789 + 7913TIP3 H230049 -1.719 3.208 -0.890 + 7914TIP3 OH230050 -1.623 3.377 -0.606 + 7914TIP3 H130051 -1.653 3.319 -0.679 + 7914TIP3 H230052 -1.690 3.447 -0.606 + 7915TIP3 OH230053 -0.682 4.361 -2.012 + 7915TIP3 H130054 -0.586 4.360 -2.025 + 7915TIP3 H230055 -0.699 4.279 -1.964 + 7916TIP3 OH230056 -0.645 4.132 -1.848 + 7916TIP3 H130057 -0.723 4.088 -1.808 + 7916TIP3 H230058 -0.590 4.152 -1.770 + 7917TIP3 OH230059 -0.626 4.094 -2.195 + 7917TIP3 H130060 -0.690 4.116 -2.266 + 7917TIP3 H230061 -0.642 4.167 -2.134 + 7918TIP3 OH230062 -0.798 3.842 -2.361 + 7918TIP3 H130063 -0.781 3.906 -2.432 + 7918TIP3 H230064 -0.824 3.762 -2.411 + 7919TIP3 OH230065 -0.870 3.965 -1.772 + 7919TIP3 H130066 -0.875 3.870 -1.787 + 7919TIP3 H230067 -0.908 3.973 -1.681 + 7920TIP3 OH230068 -2.385 4.187 -1.374 + 7920TIP3 H130069 -2.375 4.203 -1.469 + 7920TIP3 H230070 -2.294 4.160 -1.349 + 7921TIP3 OH230071 -0.784 4.159 -0.856 + 7921TIP3 H130072 -0.712 4.101 -0.823 + 7921TIP3 H230073 -0.742 4.245 -0.874 + 7922TIP3 OH230074 -0.644 3.966 -0.732 + 7922TIP3 H130075 -0.725 3.913 -0.752 + 7922TIP3 H230076 -0.576 3.897 -0.730 + 7923TIP3 OH230077 -0.854 3.577 -2.444 + 7923TIP3 H130078 -0.800 3.528 -2.379 + 7923TIP3 H230079 -0.937 3.527 -2.449 + 7924TIP3 OH230080 -0.872 3.706 -1.946 + 7924TIP3 H130081 -0.849 3.611 -1.942 + 7924TIP3 H230082 -0.792 3.742 -1.988 + 7925TIP3 OH230083 -0.850 3.764 -1.403 + 7925TIP3 H130084 -0.754 3.780 -1.405 + 7925TIP3 H230085 -0.868 3.772 -1.307 + 7926TIP3 OH230086 -0.833 3.837 -1.121 + 7926TIP3 H130087 -0.920 3.874 -1.096 + 7926TIP3 H230088 -0.783 3.918 -1.144 + 7927TIP3 OH230089 -2.387 3.716 -0.752 + 7927TIP3 H130090 -2.293 3.690 -0.752 + 7927TIP3 H230091 -2.430 3.629 -0.746 + 7928TIP3 OH230092 -0.578 3.254 -0.593 + 7928TIP3 H130093 -0.537 3.184 -0.647 + 7928TIP3 H230094 -0.575 3.331 -0.652 + 7929TIP3 OH230095 -0.824 3.426 -1.949 + 7929TIP3 H130096 -0.823 3.396 -1.857 + 7929TIP3 H230097 -0.904 3.379 -1.982 + 7930TIP3 OH230098 -2.309 3.547 -1.472 + 7930TIP3 H130099 -2.261 3.462 -1.467 + 7930TIP3 H230100 -2.240 3.608 -1.440 + 7931TIP3 OH230101 -2.454 3.815 -1.367 + 7931TIP3 H130102 -2.394 3.812 -1.444 + 7931TIP3 H230103 -2.422 3.894 -1.322 + 7932TIP3 OH230104 -0.640 3.458 -0.769 + 7932TIP3 H130105 -0.727 3.500 -0.762 + 7932TIP3 H230106 -0.655 3.403 -0.848 + 7933TIP3 OH230107 -0.630 3.474 -2.280 + 7933TIP3 H130108 -0.600 3.396 -2.328 + 7933TIP3 H230109 -0.549 3.529 -2.276 + 7934TIP3 OH230110 -2.404 3.443 -1.967 + 7934TIP3 H130111 -2.499 3.454 -1.985 + 7934TIP3 H230112 -2.362 3.508 -2.028 + 7935TIP3 OH230113 -2.400 3.336 -1.149 + 7935TIP3 H130114 -2.472 3.312 -1.089 + 7935TIP3 H230115 -2.448 3.390 -1.214 + 7936TIP3 OH230116 -0.752 3.281 -0.970 + 7936TIP3 H130117 -0.833 3.303 -1.020 + 7936TIP3 H230118 -0.733 3.191 -1.003 + 7937TIP3 OH230119 -1.408 3.424 -1.505 + 7937TIP3 H130120 -1.482 3.361 -1.501 + 7937TIP3 H230121 -1.374 3.407 -1.594 + 7938TIP3 OH230122 -0.914 3.230 -1.477 + 7938TIP3 H130123 -0.842 3.279 -1.521 + 7938TIP3 H230124 -0.992 3.256 -1.530 + 7939TIP3 OH230125 -0.703 3.341 -1.683 + 7939TIP3 H130126 -0.636 3.304 -1.743 + 7939TIP3 H230127 -0.679 3.435 -1.679 + 7940TIP3 OH230128 -2.181 3.299 -1.760 + 7940TIP3 H130129 -2.262 3.287 -1.812 + 7940TIP3 H230130 -2.130 3.220 -1.784 + 7941TIP3 OH230131 -2.294 3.251 -2.181 + 7941TIP3 H130132 -2.240 3.316 -2.229 + 7941TIP3 H230133 -2.334 3.306 -2.111 + 7942TIP3 OH230134 -1.750 3.280 -1.753 + 7942TIP3 H130135 -1.689 3.310 -1.824 + 7942TIP3 H230136 -1.694 3.272 -1.676 + 7943TIP3 OH230137 -1.146 3.279 -1.630 + 7943TIP3 H130138 -1.159 3.293 -1.724 + 7943TIP3 H230139 -1.211 3.209 -1.612 + 7944TIP3 OH230140 -1.051 3.286 -2.041 + 7944TIP3 H130141 -1.129 3.347 -2.047 + 7944TIP3 H230142 -1.096 3.201 -2.030 + 7945TIP3 OH230143 -2.118 3.431 -2.331 + 7945TIP3 H130144 -2.057 3.379 -2.386 + 7945TIP3 H230145 -2.056 3.467 -2.264 + 7946TIP3 OH230146 -2.197 3.322 -0.817 + 7946TIP3 H130147 -2.235 3.242 -0.779 + 7946TIP3 H230148 -2.104 3.314 -0.789 + 7947TIP3 OH230149 -1.959 3.264 -0.641 + 7947TIP3 H130150 -1.876 3.231 -0.682 + 7947TIP3 H230151 -1.991 3.183 -0.599 + 7948TIP3 OH230152 -1.144 3.170 -0.627 + 7948TIP3 H130153 -1.143 3.135 -0.537 + 7948TIP3 H230154 -1.049 3.173 -0.650 + 7949TIP3 OH230155 0.611 4.200 -1.765 + 7949TIP3 H130156 0.584 4.291 -1.748 + 7949TIP3 H230157 0.537 4.169 -1.819 + 7950TIP3 OH230158 0.500 4.130 -1.434 + 7950TIP3 H130159 0.497 4.083 -1.348 + 7950TIP3 H230160 0.463 4.065 -1.495 + 7951TIP3 OH230161 -0.260 4.081 -1.273 + 7951TIP3 H130162 -0.264 4.008 -1.209 + 7951TIP3 H230163 -0.191 4.135 -1.234 + 7952TIP3 OH230164 -0.491 3.886 -1.880 + 7952TIP3 H130165 -0.536 3.972 -1.871 + 7952TIP3 H230166 -0.561 3.832 -1.916 + 7953TIP3 OH230167 -0.397 4.137 -1.691 + 7953TIP3 H130168 -0.399 4.056 -1.636 + 7953TIP3 H230169 -0.318 4.119 -1.744 + 7954TIP3 OH230170 1.212 3.523 -1.316 + 7954TIP3 H130171 1.234 3.582 -1.242 + 7954TIP3 H230172 1.276 3.554 -1.383 + 7955TIP3 OH230173 0.680 3.805 -1.330 + 7955TIP3 H130174 0.692 3.709 -1.322 + 7955TIP3 H230175 0.662 3.814 -1.425 + 7956TIP3 OH230176 -0.026 3.605 -1.620 + 7956TIP3 H130177 -0.015 3.691 -1.665 + 7956TIP3 H230178 -0.062 3.553 -1.694 + 7957TIP3 OH230179 -0.361 3.879 -1.568 + 7957TIP3 H130180 -0.298 3.832 -1.511 + 7957TIP3 H230181 -0.352 3.829 -1.652 + 7958TIP3 OH230182 0.185 4.017 -1.622 + 7958TIP3 H130183 0.250 3.957 -1.581 + 7958TIP3 H230184 0.127 3.955 -1.668 + 7959TIP3 OH230185 1.284 3.659 -1.066 + 7959TIP3 H130186 1.225 3.732 -1.094 + 7959TIP3 H230187 1.264 3.657 -0.971 + 7960TIP3 OH230188 -0.149 3.483 -1.204 + 7960TIP3 H130189 -0.187 3.538 -1.274 + 7960TIP3 H230190 -0.214 3.498 -1.132 + 7961TIP3 OH230191 0.124 4.266 -1.228 + 7961TIP3 H130192 0.043 4.319 -1.217 + 7961TIP3 H230193 0.189 4.338 -1.229 + 7962TIP3 OH230194 0.925 3.570 -1.615 + 7962TIP3 H130195 0.888 3.497 -1.564 + 7962TIP3 H230196 0.975 3.616 -1.546 + 7963TIP3 OH230197 -0.187 3.687 -1.408 + 7963TIP3 H130198 -0.125 3.746 -1.361 + 7963TIP3 H230199 -0.129 3.654 -1.480 + 7964TIP3 OH230200 0.953 3.462 -1.200 + 7964TIP3 H130201 0.876 3.501 -1.245 + 7964TIP3 H230202 1.025 3.480 -1.264 + 7965TIP3 OH230203 0.248 3.214 -1.508 + 7965TIP3 H130204 0.252 3.124 -1.473 + 7965TIP3 H230205 0.174 3.255 -1.458 + 7966TIP3 OH230206 0.480 4.134 -2.024 + 7966TIP3 H130207 0.414 4.197 -2.059 + 7966TIP3 H230208 0.542 4.131 -2.098 + 7967TIP3 OH230209 0.506 3.942 -2.299 + 7967TIP3 H130210 0.585 3.969 -2.248 + 7967TIP3 H230211 0.548 3.899 -2.375 + 7968TIP3 OH230212 1.216 4.054 -1.197 + 7968TIP3 H130213 1.151 4.126 -1.182 + 7968TIP3 H230214 1.268 4.095 -1.269 + 7969TIP3 OH230215 0.828 4.137 -1.924 + 7969TIP3 H130216 0.764 4.168 -1.856 + 7969TIP3 H230217 0.895 4.094 -1.870 + 7970TIP3 OH230218 0.808 3.980 -1.026 + 7970TIP3 H130219 0.812 4.056 -0.965 + 7970TIP3 H230220 0.754 4.021 -1.097 + 7971TIP3 OH230221 -0.020 4.199 -1.723 + 7971TIP3 H130222 -0.034 4.178 -1.817 + 7971TIP3 H230223 0.066 4.157 -1.707 + 7972TIP3 OH230224 0.044 4.066 -1.386 + 7972TIP3 H130225 0.100 4.077 -1.465 + 7972TIP3 H230226 0.072 4.141 -1.330 + 7973TIP3 OH230227 0.738 4.013 -2.148 + 7973TIP3 H130228 0.780 4.063 -2.074 + 7973TIP3 H230229 0.778 4.063 -2.223 + 7974TIP3 OH230230 -0.174 4.147 -0.999 + 7974TIP3 H130231 -0.161 4.210 -0.925 + 7974TIP3 H230232 -0.271 4.141 -1.001 + 7975TIP3 OH230233 1.067 3.247 -2.210 + 7975TIP3 H130234 0.980 3.259 -2.168 + 7975TIP3 H230235 1.103 3.338 -2.214 + 7976TIP3 OH230236 -0.124 4.088 -1.976 + 7976TIP3 H130237 -0.141 4.167 -2.031 + 7976TIP3 H230238 -0.188 4.024 -2.009 + 7977TIP3 OH230239 -0.517 4.310 -1.097 + 7977TIP3 H130240 -0.529 4.290 -1.191 + 7977TIP3 H230241 -0.494 4.222 -1.060 + 7978TIP3 OH230242 1.007 3.837 -0.792 + 7978TIP3 H130243 0.957 3.876 -0.865 + 7978TIP3 H230244 1.013 3.744 -0.820 + 7979TIP3 OH230245 0.023 3.346 -1.400 + 7979TIP3 H130246 -0.057 3.346 -1.455 + 7979TIP3 H230247 0.006 3.424 -1.345 + 7980TIP3 OH230248 0.461 3.303 -1.041 + 7980TIP3 H130249 0.514 3.255 -0.975 + 7980TIP3 H230250 0.371 3.272 -1.025 + 7981TIP3 OH230251 0.775 3.685 -0.989 + 7981TIP3 H130252 0.717 3.670 -0.913 + 7981TIP3 H230253 0.769 3.782 -1.003 + 7982TIP3 OH230254 0.850 4.162 -2.347 + 7982TIP3 H130255 0.840 4.157 -2.444 + 7982TIP3 H230256 0.934 4.211 -2.340 + 7983TIP3 OH230257 0.467 3.549 -2.311 + 7983TIP3 H130258 0.405 3.551 -2.237 + 7983TIP3 H230259 0.417 3.493 -2.373 + 7984TIP3 OH230260 0.010 3.823 -1.259 + 7984TIP3 H130261 -0.050 3.838 -1.184 + 7984TIP3 H230262 0.019 3.914 -1.297 + 7985TIP3 OH230263 0.004 3.833 -1.775 + 7985TIP3 H130264 -0.092 3.828 -1.790 + 7985TIP3 H230265 0.037 3.817 -1.865 + 7986TIP3 OH230266 0.605 3.877 -1.926 + 7986TIP3 H130267 0.544 3.953 -1.926 + 7986TIP3 H230268 0.651 3.898 -2.009 + 7987TIP3 OH230269 0.484 3.920 -0.755 + 7987TIP3 H130270 0.434 3.843 -0.721 + 7987TIP3 H230271 0.573 3.905 -0.716 + 7988TIP3 OH230272 0.656 3.808 -1.632 + 7988TIP3 H130273 0.631 3.867 -1.705 + 7988TIP3 H230274 0.662 3.723 -1.676 + 7989TIP3 OH230275 -0.250 3.839 -1.084 + 7989TIP3 H130276 -0.233 3.881 -0.998 + 7989TIP3 H230277 -0.288 3.754 -1.057 + 7990TIP3 OH230278 0.088 3.600 -2.420 + 7990TIP3 H130279 0.047 3.565 -2.339 + 7990TIP3 H230280 0.010 3.620 -2.474 + 7991TIP3 OH230281 -0.571 3.596 -1.716 + 7991TIP3 H130282 -0.511 3.588 -1.639 + 7991TIP3 H230283 -0.523 3.552 -1.788 + 7992TIP3 OH230284 -0.410 3.635 -2.143 + 7992TIP3 H130285 -0.359 3.683 -2.210 + 7992TIP3 H230286 -0.482 3.698 -2.126 + 7993TIP3 OH230287 0.543 3.996 -1.178 + 7993TIP3 H130288 0.602 3.932 -1.224 + 7993TIP3 H230289 0.521 3.947 -1.097 + 7994TIP3 OH230290 0.283 3.594 -1.669 + 7994TIP3 H130291 0.187 3.593 -1.652 + 7994TIP3 H230292 0.318 3.574 -1.581 + 7995TIP3 OH230293 -0.263 3.717 -1.804 + 7995TIP3 H130294 -0.345 3.745 -1.850 + 7995TIP3 H230295 -0.236 3.638 -1.853 + 7996TIP3 OH230296 0.100 3.747 -2.039 + 7996TIP3 H130297 0.196 3.761 -2.032 + 7996TIP3 H230298 0.073 3.809 -2.110 + 7997TIP3 OH230299 0.715 3.508 -1.371 + 7997TIP3 H130300 0.656 3.509 -1.293 + 7997TIP3 H230301 0.655 3.471 -1.437 + 7998TIP3 OH230302 -0.053 3.875 -2.257 + 7998TIP3 H130303 -0.111 3.847 -2.330 + 7998TIP3 H230304 0.028 3.897 -2.307 + 7999TIP3 OH230305 -0.160 4.316 -0.793 + 7999TIP3 H130306 -0.105 4.365 -0.729 + 7999TIP3 H230307 -0.242 4.304 -0.739 + 8000TIP3 OH230308 0.392 3.847 -1.493 + 8000TIP3 H130309 0.461 3.794 -1.534 + 8000TIP3 H230310 0.371 3.794 -1.413 + 8001TIP3 OH230311 -0.096 3.483 -1.867 + 8001TIP3 H130312 -0.145 3.400 -1.854 + 8001TIP3 H230313 -0.017 3.452 -1.914 + 8002TIP3 OH230314 0.282 3.699 -1.270 + 8002TIP3 H130315 0.202 3.755 -1.264 + 8002TIP3 H230316 0.331 3.722 -1.189 + 8003TIP3 OH230317 0.290 4.334 -2.067 + 8003TIP3 H130318 0.216 4.291 -2.114 + 8003TIP3 H230319 0.267 4.325 -1.974 + 8004TIP3 OH230320 1.041 4.265 -1.207 + 8004TIP3 H130321 1.067 4.312 -1.288 + 8004TIP3 H230322 0.946 4.256 -1.225 + 8005TIP3 OH230323 0.711 3.656 -2.215 + 8005TIP3 H130324 0.629 3.637 -2.266 + 8005TIP3 H230325 0.730 3.747 -2.244 + 8006TIP3 OH230326 -0.164 4.251 -1.502 + 8006TIP3 H130327 -0.106 4.239 -1.581 + 8006TIP3 H230328 -0.157 4.163 -1.461 + 8007TIP3 OH230329 -0.461 4.077 -0.971 + 8007TIP3 H130330 -0.452 4.043 -0.880 + 8007TIP3 H230331 -0.538 4.030 -1.006 + 8008TIP3 OH230332 0.229 4.048 -0.765 + 8008TIP3 H130333 0.195 4.027 -0.854 + 8008TIP3 H230334 0.324 4.028 -0.776 + 8009TIP3 OH230335 1.233 3.793 -2.111 + 8009TIP3 H130336 1.176 3.771 -2.187 + 8009TIP3 H230337 1.240 3.889 -2.126 + 8010TIP3 OH230338 0.782 4.173 -1.339 + 8010TIP3 H130339 0.692 4.180 -1.374 + 8010TIP3 H230340 0.832 4.140 -1.415 + 8011TIP3 OH230341 -0.363 4.094 -2.313 + 8011TIP3 H130342 -0.305 4.155 -2.266 + 8011TIP3 H230343 -0.449 4.110 -2.269 + 8012TIP3 OH230344 -0.336 3.563 -1.005 + 8012TIP3 H130345 -0.427 3.590 -1.029 + 8012TIP3 H230346 -0.351 3.477 -0.961 + 8013TIP3 OH230347 -0.185 -4.387 -2.128 + 8013TIP3 H130348 -0.276 -4.353 -2.115 + 8013TIP3 H230349 -0.140 -4.305 -2.154 + 8014TIP3 OH230350 0.561 3.547 -1.151 + 8014TIP3 H130351 0.621 3.579 -1.081 + 8014TIP3 H230352 0.513 3.475 -1.107 + 8015TIP3 OH230353 0.628 3.525 -1.985 + 8015TIP3 H130354 0.643 3.564 -2.074 + 8015TIP3 H230355 0.716 3.519 -1.949 + 8016TIP3 OH230356 0.363 3.698 -1.929 + 8016TIP3 H130357 0.447 3.746 -1.921 + 8016TIP3 H230358 0.337 3.682 -1.837 + 8017TIP3 OH230359 0.406 3.789 -1.012 + 8017TIP3 H130360 0.408 3.841 -0.929 + 8017TIP3 H230361 0.456 3.710 -0.986 + 8018TIP3 OH230362 0.424 3.393 -1.834 + 8018TIP3 H130363 0.395 3.460 -1.770 + 8018TIP3 H230364 0.495 3.441 -1.881 + 8019TIP3 OH230365 -0.003 3.493 -2.180 + 8019TIP3 H130366 0.000 3.572 -2.124 + 8019TIP3 H230367 0.080 3.448 -2.155 + 8020TIP3 OH230368 1.030 3.585 -0.925 + 8020TIP3 H130369 0.934 3.596 -0.940 + 8020TIP3 H230370 1.056 3.562 -1.015 + 8021TIP3 OH230371 0.891 3.963 -1.551 + 8021TIP3 H130372 0.803 3.921 -1.553 + 8021TIP3 H230373 0.937 3.907 -1.486 + 8022TIP3 OH230374 -0.350 3.800 -2.361 + 8022TIP3 H130375 -0.336 3.895 -2.344 + 8022TIP3 H230376 -0.433 3.800 -2.409 + 8023TIP3 OH230377 -0.254 3.299 -1.490 + 8023TIP3 H130378 -0.271 3.296 -1.586 + 8023TIP3 H230379 -0.292 3.215 -1.459 + 8024TIP3 OH230380 -0.404 4.307 -0.680 + 8024TIP3 H130381 -0.430 4.213 -0.675 + 8024TIP3 H230382 -0.485 4.353 -0.703 + 8025TIP3 OH230383 0.183 4.329 -0.726 + 8025TIP3 H130384 0.185 4.346 -0.823 + 8025TIP3 H230385 0.220 4.239 -0.721 + 8026TIP3 OH230386 0.787 -4.377 -0.953 + 8026TIP3 H130387 0.866 -4.330 -0.985 + 8026TIP3 H230388 0.718 -4.312 -0.972 + 8027TIP3 OH230389 -0.349 4.023 -0.708 + 8027TIP3 H130390 -0.271 3.966 -0.714 + 8027TIP3 H230391 -0.347 4.046 -0.613 + 8028TIP3 OH230392 0.108 4.160 -2.190 + 8028TIP3 H130393 0.039 4.114 -2.140 + 8028TIP3 H230394 0.126 4.099 -2.263 + 8029TIP3 OH230395 0.025 3.932 -0.968 + 8029TIP3 H130396 -0.033 4.008 -0.950 + 8029TIP3 H230397 0.088 3.971 -1.032 + 8030TIP3 OH230398 0.192 3.956 -2.374 + 8030TIP3 H130399 0.190 3.971 -2.470 + 8030TIP3 H230400 0.288 3.962 -2.356 + 8031TIP3 OH230401 0.552 4.215 -0.617 + 8031TIP3 H130402 0.641 4.196 -0.648 + 8031TIP3 H230403 0.520 4.130 -0.587 + 8032TIP3 OH230404 1.113 4.188 -2.451 + 8032TIP3 H130405 1.115 4.183 -2.547 + 8032TIP3 H230406 1.120 4.284 -2.432 + 8033TIP3 OH230407 0.081 3.664 -0.856 + 8033TIP3 H130408 0.088 3.598 -0.928 + 8033TIP3 H230409 0.060 3.745 -0.905 + 8034TIP3 OH230410 0.115 3.509 -1.115 + 8034TIP3 H130411 0.165 3.566 -1.176 + 8034TIP3 H230412 0.023 3.517 -1.147 + 8035TIP3 OH230413 0.264 4.065 -1.081 + 8035TIP3 H130414 0.349 4.056 -1.127 + 8035TIP3 H230415 0.230 4.148 -1.119 + 8036TIP3 OH230416 0.728 3.849 -0.593 + 8036TIP3 H130417 0.750 3.755 -0.580 + 8036TIP3 H230418 0.817 3.888 -0.598 + 8037TIP3 OH230419 0.824 4.136 -0.759 + 8037TIP3 H130420 0.800 4.208 -0.821 + 8037TIP3 H230421 0.915 4.119 -0.787 + 8038TIP3 OH230422 -0.104 3.851 -0.677 + 8038TIP3 H130423 -0.154 3.767 -0.678 + 8038TIP3 H230424 -0.021 3.825 -0.720 + 8039TIP3 OH230425 0.186 3.244 -1.077 + 8039TIP3 H130426 0.170 3.339 -1.093 + 8039TIP3 H230427 0.115 3.203 -1.128 + 8040TIP3 OH230428 0.314 3.700 -0.698 + 8040TIP3 H130429 0.280 3.681 -0.609 + 8040TIP3 H230430 0.234 3.681 -0.751 + 8041TIP3 OH230431 0.565 3.605 -0.812 + 8041TIP3 H130432 0.478 3.612 -0.768 + 8041TIP3 H230433 0.612 3.543 -0.752 + 8042TIP3 OH230434 0.751 3.454 -0.638 + 8042TIP3 H130435 0.736 3.359 -0.623 + 8042TIP3 H230436 0.733 3.494 -0.551 + 8043TIP3 OH230437 -0.232 3.594 -0.693 + 8043TIP3 H130438 -0.240 3.524 -0.759 + 8043TIP3 H230439 -0.254 3.546 -0.611 + 8044TIP3 OH230440 0.170 3.191 -0.794 + 8044TIP3 H130441 0.230 3.115 -0.788 + 8044TIP3 H230442 0.170 3.207 -0.890 + 8045TIP3 OH230443 0.265 3.379 -0.609 + 8045TIP3 H130444 0.233 3.319 -0.680 + 8045TIP3 H230445 0.196 3.447 -0.606 + 8046TIP3 OH230446 1.204 4.360 -2.004 + 8046TIP3 H130447 1.298 4.360 -2.028 + 8046TIP3 H230448 1.188 4.273 -1.965 + 8047TIP3 OH230449 1.232 4.124 -1.843 + 8047TIP3 H130450 1.166 4.076 -1.791 + 8047TIP3 H230451 1.296 4.152 -1.775 + 8048TIP3 OH230452 1.257 4.094 -2.193 + 8048TIP3 H130453 1.193 4.113 -2.264 + 8048TIP3 H230454 1.246 4.172 -2.137 + 8049TIP3 OH230455 1.088 3.842 -2.362 + 8049TIP3 H130456 1.105 3.907 -2.431 + 8049TIP3 H230457 1.063 3.763 -2.414 + 8050TIP3 OH230458 0.995 3.879 -1.790 + 8050TIP3 H130459 1.048 3.825 -1.730 + 8050TIP3 H230460 0.966 3.948 -1.727 + 8051TIP3 OH230461 -0.500 4.186 -1.375 + 8051TIP3 H130462 -0.490 4.203 -1.470 + 8051TIP3 H230463 -0.409 4.162 -1.349 + 8052TIP3 OH230464 1.100 4.160 -0.852 + 8052TIP3 H130465 1.173 4.101 -0.823 + 8052TIP3 H230466 1.143 4.244 -0.876 + 8053TIP3 OH230467 1.242 3.965 -0.734 + 8053TIP3 H130468 1.161 3.912 -0.751 + 8053TIP3 H230469 1.311 3.896 -0.730 + 8054TIP3 OH230470 1.028 3.578 -2.442 + 8054TIP3 H130471 1.087 3.526 -2.386 + 8054TIP3 H230472 0.949 3.522 -2.453 + 8055TIP3 OH230473 1.035 3.766 -1.411 + 8055TIP3 H130474 1.133 3.777 -1.405 + 8055TIP3 H230475 1.014 3.768 -1.316 + 8056TIP3 OH230476 1.051 3.837 -1.123 + 8056TIP3 H130477 0.965 3.875 -1.097 + 8056TIP3 H230478 1.102 3.917 -1.146 + 8057TIP3 OH230479 -0.501 3.716 -0.754 + 8057TIP3 H130480 -0.407 3.690 -0.750 + 8057TIP3 H230481 -0.545 3.630 -0.746 + 8058TIP3 OH230482 1.307 3.253 -0.592 + 8058TIP3 H130483 1.349 3.183 -0.646 + 8058TIP3 H230484 1.310 3.330 -0.652 + 8059TIP3 OH230485 1.017 3.493 -1.931 + 8059TIP3 H130486 1.065 3.450 -1.857 + 8059TIP3 H230487 0.981 3.415 -1.977 + 8060TIP3 OH230488 -0.421 3.547 -1.477 + 8060TIP3 H130489 -0.376 3.462 -1.464 + 8060TIP3 H230490 -0.356 3.609 -1.439 + 8061TIP3 OH230491 -0.566 3.813 -1.366 + 8061TIP3 H130492 -0.511 3.814 -1.446 + 8061TIP3 H230493 -0.537 3.894 -1.321 + 8062TIP3 OH230494 1.246 3.458 -0.768 + 8062TIP3 H130495 1.158 3.500 -0.762 + 8062TIP3 H230496 1.233 3.402 -0.847 + 8063TIP3 OH230497 1.253 3.473 -2.282 + 8063TIP3 H130498 1.286 3.395 -2.329 + 8063TIP3 H230499 1.333 3.527 -2.274 + 8064TIP3 OH230500 -0.518 3.451 -1.961 + 8064TIP3 H130501 -0.613 3.452 -1.982 + 8064TIP3 H230502 -0.479 3.509 -2.028 + 8065TIP3 OH230503 -0.517 3.331 -1.155 + 8065TIP3 H130504 -0.585 3.312 -1.088 + 8065TIP3 H230505 -0.565 3.391 -1.214 + 8066TIP3 OH230506 1.133 3.280 -0.970 + 8066TIP3 H130507 1.051 3.299 -1.020 + 8066TIP3 H230508 1.154 3.190 -1.002 + 8067TIP3 OH230509 0.470 3.420 -1.521 + 8067TIP3 H130510 0.398 3.355 -1.515 + 8067TIP3 H230511 0.531 3.376 -1.582 + 8068TIP3 OH230512 0.970 3.239 -1.477 + 8068TIP3 H130513 1.046 3.281 -1.520 + 8068TIP3 H230514 0.896 3.263 -1.534 + 8069TIP3 OH230515 1.167 3.353 -1.706 + 8069TIP3 H130516 1.240 3.300 -1.743 + 8069TIP3 H230517 1.213 3.437 -1.686 + 8070TIP3 OH230518 -0.271 3.261 -1.774 + 8070TIP3 H130519 -0.359 3.260 -1.817 + 8070TIP3 H230520 -0.246 3.169 -1.781 + 8071TIP3 OH230521 -0.405 3.248 -2.178 + 8071TIP3 H130522 -0.358 3.315 -2.231 + 8071TIP3 H230523 -0.452 3.304 -2.113 + 8072TIP3 OH230524 0.151 3.280 -1.783 + 8072TIP3 H130525 0.244 3.299 -1.801 + 8072TIP3 H230526 0.155 3.253 -1.691 + 8073TIP3 OH230527 0.712 3.289 -1.646 + 8073TIP3 H130528 0.746 3.262 -1.732 + 8073TIP3 H230529 0.678 3.204 -1.612 + 8074TIP3 OH230530 0.827 3.295 -2.040 + 8074TIP3 H130531 0.741 3.326 -2.072 + 8074TIP3 H230532 0.805 3.202 -2.019 + 8075TIP3 OH230533 -0.239 3.430 -2.335 + 8075TIP3 H130534 -0.176 3.378 -2.388 + 8075TIP3 H230535 -0.180 3.465 -2.265 + 8076TIP3 OH230536 0.276 3.450 -2.078 + 8076TIP3 H130537 0.304 3.394 -2.004 + 8076TIP3 H230538 0.288 3.538 -2.040 + 8077TIP3 OH230539 -0.310 3.323 -0.818 + 8077TIP3 H130540 -0.351 3.243 -0.780 + 8077TIP3 H230541 -0.219 3.312 -0.785 + 8078TIP3 OH230542 -0.074 3.263 -0.643 + 8078TIP3 H130543 0.009 3.227 -0.681 + 8078TIP3 H230544 -0.108 3.185 -0.597 + 8079TIP3 OH230545 0.740 3.174 -0.625 + 8079TIP3 H130546 0.743 3.132 -0.536 + 8079TIP3 H230547 0.834 3.171 -0.650 + 8080TIP3 OH230548 2.501 4.207 -1.765 + 8080TIP3 H130549 2.464 4.295 -1.759 + 8080TIP3 H230550 2.426 4.159 -1.803 + 8081TIP3 OH230551 2.382 4.130 -1.433 + 8081TIP3 H130552 2.382 4.081 -1.350 + 8081TIP3 H230553 2.352 4.064 -1.496 + 8082TIP3 OH230554 1.625 4.082 -1.270 + 8082TIP3 H130555 1.620 4.006 -1.209 + 8082TIP3 H230556 1.696 4.134 -1.230 + 8083TIP3 OH230557 1.389 3.879 -1.878 + 8083TIP3 H130558 1.354 3.970 -1.874 + 8083TIP3 H230559 1.321 3.834 -1.929 + 8084TIP3 OH230560 1.479 4.132 -1.700 + 8084TIP3 H130561 1.483 4.057 -1.637 + 8084TIP3 H230562 1.566 4.125 -1.740 + 8085TIP3 OH230563 3.094 3.528 -1.318 + 8085TIP3 H130564 3.121 3.580 -1.240 + 8085TIP3 H230565 3.161 3.555 -1.383 + 8086TIP3 OH230566 2.562 3.806 -1.327 + 8086TIP3 H130567 2.576 3.710 -1.320 + 8086TIP3 H230568 2.552 3.816 -1.423 + 8087TIP3 OH230569 1.858 3.606 -1.618 + 8087TIP3 H130570 1.872 3.691 -1.664 + 8087TIP3 H230571 1.823 3.553 -1.693 + 8088TIP3 OH230572 2.643 3.621 -1.789 + 8088TIP3 H130573 2.699 3.579 -1.720 + 8088TIP3 H230574 2.709 3.672 -1.838 + 8089TIP3 OH230575 1.523 3.875 -1.567 + 8089TIP3 H130576 1.589 3.832 -1.510 + 8089TIP3 H230577 1.537 3.828 -1.651 + 8090TIP3 OH230578 2.068 4.018 -1.620 + 8090TIP3 H130579 2.135 3.959 -1.580 + 8090TIP3 H230580 2.013 3.954 -1.668 + 8091TIP3 OH230581 3.169 3.661 -1.066 + 8091TIP3 H130582 3.106 3.731 -1.091 + 8091TIP3 H230583 3.158 3.659 -0.970 + 8092TIP3 OH230584 1.737 3.484 -1.204 + 8092TIP3 H130585 1.697 3.536 -1.275 + 8092TIP3 H230586 1.672 3.498 -1.132 + 8093TIP3 OH230587 2.010 4.266 -1.227 + 8093TIP3 H130588 1.929 4.318 -1.215 + 8093TIP3 H230589 2.075 4.338 -1.229 + 8094TIP3 OH230590 2.826 3.547 -1.584 + 8094TIP3 H130591 2.788 3.486 -1.520 + 8094TIP3 H230592 2.876 3.607 -1.526 + 8095TIP3 OH230593 1.697 3.690 -1.410 + 8095TIP3 H130594 1.761 3.746 -1.361 + 8095TIP3 H230595 1.756 3.653 -1.479 + 8096TIP3 OH230596 2.839 3.463 -1.200 + 8096TIP3 H130597 2.762 3.501 -1.245 + 8096TIP3 H230598 2.911 3.481 -1.262 + 8097TIP3 OH230599 2.151 3.234 -1.496 + 8097TIP3 H130600 2.130 3.139 -1.499 + 8097TIP3 H230601 2.069 3.271 -1.457 + 8098TIP3 OH230602 2.348 4.144 -2.021 + 8098TIP3 H130603 2.283 4.180 -2.083 + 8098TIP3 H230604 2.425 4.134 -2.079 + 8099TIP3 OH230605 2.389 3.942 -2.301 + 8099TIP3 H130606 2.464 3.979 -2.249 + 8099TIP3 H230607 2.437 3.892 -2.368 + 8100TIP3 OH230608 3.104 4.057 -1.198 + 8100TIP3 H130609 3.036 4.127 -1.184 + 8100TIP3 H230610 3.152 4.096 -1.273 + 8101TIP3 OH230611 2.724 4.140 -1.917 + 8101TIP3 H130612 2.655 4.162 -1.851 + 8101TIP3 H230613 2.786 4.087 -1.865 + 8102TIP3 OH230614 2.694 3.981 -1.027 + 8102TIP3 H130615 2.696 4.056 -0.966 + 8102TIP3 H230616 2.637 4.018 -1.096 + 8103TIP3 OH230617 1.876 4.208 -1.725 + 8103TIP3 H130618 1.855 4.181 -1.816 + 8103TIP3 H230619 1.954 4.153 -1.705 + 8104TIP3 OH230620 1.922 4.073 -1.389 + 8104TIP3 H130621 1.984 4.075 -1.464 + 8104TIP3 H230622 1.958 4.143 -1.331 + 8105TIP3 OH230623 2.604 4.073 -2.155 + 8105TIP3 H130624 2.660 4.101 -2.079 + 8105TIP3 H230625 2.649 4.122 -2.229 + 8106TIP3 OH230626 1.712 4.148 -1.000 + 8106TIP3 H130627 1.724 4.211 -0.925 + 8106TIP3 H230628 1.615 4.139 -0.999 + 8107TIP3 OH230629 2.952 3.247 -2.212 + 8107TIP3 H130630 2.864 3.256 -2.171 + 8107TIP3 H230631 2.986 3.338 -2.206 + 8108TIP3 OH230632 1.761 4.089 -1.974 + 8108TIP3 H130633 1.745 4.167 -2.031 + 8108TIP3 H230634 1.699 4.024 -2.011 + 8109TIP3 OH230635 1.356 4.308 -1.096 + 8109TIP3 H130636 1.359 4.292 -1.191 + 8109TIP3 H230637 1.391 4.224 -1.060 + 8110TIP3 OH230638 2.891 3.837 -0.793 + 8110TIP3 H130639 2.843 3.874 -0.868 + 8110TIP3 H230640 2.899 3.743 -0.819 + 8111TIP3 OH230641 1.910 3.349 -1.403 + 8111TIP3 H130642 1.827 3.342 -1.454 + 8111TIP3 H230643 1.887 3.421 -1.343 + 8112TIP3 OH230644 2.346 3.306 -1.039 + 8112TIP3 H130645 2.400 3.254 -0.976 + 8112TIP3 H230646 2.256 3.271 -1.026 + 8113TIP3 OH230647 2.660 3.685 -0.989 + 8113TIP3 H130648 2.602 3.670 -0.913 + 8113TIP3 H230649 2.655 3.782 -1.003 + 8114TIP3 OH230650 2.746 4.182 -2.358 + 8114TIP3 H130651 2.724 4.162 -2.451 + 8114TIP3 H230652 2.842 4.199 -2.368 + 8115TIP3 OH230653 2.328 3.557 -2.312 + 8115TIP3 H130654 2.277 3.544 -2.230 + 8115TIP3 H230655 2.286 3.490 -2.369 + 8116TIP3 OH230656 1.894 3.825 -1.261 + 8116TIP3 H130657 1.836 3.838 -1.184 + 8116TIP3 H230658 1.902 3.916 -1.297 + 8117TIP3 OH230659 1.890 3.835 -1.775 + 8117TIP3 H130660 1.794 3.827 -1.791 + 8117TIP3 H230661 1.924 3.815 -1.864 + 8118TIP3 OH230662 2.453 3.901 -1.893 + 8118TIP3 H130663 2.404 3.974 -1.934 + 8118TIP3 H230664 2.516 3.878 -1.963 + 8119TIP3 OH230665 2.369 3.921 -0.753 + 8119TIP3 H130666 2.320 3.843 -0.721 + 8119TIP3 H230667 2.458 3.905 -0.716 + 8120TIP3 OH230668 2.533 3.831 -1.620 + 8120TIP3 H130669 2.505 3.884 -1.697 + 8120TIP3 H230670 2.557 3.748 -1.666 + 8121TIP3 OH230671 1.634 3.840 -1.084 + 8121TIP3 H130672 1.655 3.879 -0.998 + 8121TIP3 H230673 1.598 3.753 -1.058 + 8122TIP3 OH230674 1.971 3.603 -2.422 + 8122TIP3 H130675 1.935 3.567 -2.339 + 8122TIP3 H230676 1.892 3.616 -2.475 + 8123TIP3 OH230677 1.311 3.589 -1.712 + 8123TIP3 H130678 1.373 3.591 -1.637 + 8123TIP3 H230679 1.366 3.555 -1.784 + 8124TIP3 OH230680 1.470 3.634 -2.139 + 8124TIP3 H130681 1.525 3.681 -2.206 + 8124TIP3 H230682 1.399 3.699 -2.125 + 8125TIP3 OH230683 2.432 3.997 -1.176 + 8125TIP3 H130684 2.486 3.930 -1.224 + 8125TIP3 H230685 2.405 3.945 -1.098 + 8126TIP3 OH230686 2.166 3.595 -1.671 + 8126TIP3 H130687 2.072 3.590 -1.648 + 8126TIP3 H230688 2.209 3.575 -1.586 + 8127TIP3 OH230689 1.620 3.716 -1.803 + 8127TIP3 H130690 1.542 3.744 -1.853 + 8127TIP3 H230691 1.653 3.638 -1.852 + 8128TIP3 OH230692 1.986 3.751 -2.036 + 8128TIP3 H130693 2.083 3.758 -2.031 + 8128TIP3 H230694 1.962 3.810 -2.109 + 8129TIP3 OH230695 2.604 3.509 -1.370 + 8129TIP3 H130696 2.542 3.509 -1.295 + 8129TIP3 H230697 2.546 3.474 -1.440 + 8130TIP3 OH230698 1.830 3.877 -2.258 + 8130TIP3 H130699 1.774 3.844 -2.330 + 8130TIP3 H230700 1.912 3.897 -2.306 + 8131TIP3 OH230701 1.726 4.316 -0.793 + 8131TIP3 H130702 1.780 4.365 -0.728 + 8131TIP3 H230703 1.644 4.304 -0.740 + 8132TIP3 OH230704 2.266 3.850 -1.489 + 8132TIP3 H130705 2.342 3.808 -1.533 + 8132TIP3 H230706 2.251 3.791 -1.413 + 8133TIP3 OH230707 1.797 3.490 -1.873 + 8133TIP3 H130708 1.743 3.411 -1.857 + 8133TIP3 H230709 1.878 3.453 -1.909 + 8134TIP3 OH230710 2.165 3.695 -1.266 + 8134TIP3 H130711 2.087 3.753 -1.262 + 8134TIP3 H230712 2.216 3.720 -1.186 + 8135TIP3 OH230713 2.136 4.366 -2.052 + 8135TIP3 H130714 2.095 4.300 -2.112 + 8135TIP3 H230715 2.185 4.313 -1.988 + 8136TIP3 OH230716 2.928 4.267 -1.208 + 8136TIP3 H130717 2.950 4.311 -1.292 + 8136TIP3 H230718 2.832 4.255 -1.223 + 8137TIP3 OH230719 2.595 3.618 -2.299 + 8137TIP3 H130720 2.497 3.613 -2.302 + 8137TIP3 H230721 2.612 3.689 -2.234 + 8138TIP3 OH230722 2.665 3.797 -2.090 + 8138TIP3 H130723 2.753 3.782 -2.050 + 8138TIP3 H230724 2.675 3.883 -2.133 + 8139TIP3 OH230725 1.706 4.236 -1.516 + 8139TIP3 H130726 1.777 4.235 -1.584 + 8139TIP3 H230727 1.733 4.162 -1.459 + 8140TIP3 OH230728 1.428 4.078 -0.971 + 8140TIP3 H130729 1.436 4.043 -0.880 + 8140TIP3 H230730 1.350 4.030 -1.006 + 8141TIP3 OH230731 2.115 4.050 -0.766 + 8141TIP3 H130732 2.082 4.027 -0.855 + 8141TIP3 H230733 2.209 4.027 -0.775 + 8142TIP3 OH230734 3.120 3.794 -2.120 + 8142TIP3 H130735 3.066 3.777 -2.200 + 8142TIP3 H230736 3.136 3.889 -2.130 + 8143TIP3 OH230737 2.670 4.180 -1.345 + 8143TIP3 H130738 2.577 4.177 -1.374 + 8143TIP3 H230739 2.716 4.130 -1.414 + 8144TIP3 OH230740 1.523 4.094 -2.313 + 8144TIP3 H130741 1.582 4.155 -2.267 + 8144TIP3 H230742 1.438 4.112 -2.269 + 8145TIP3 OH230743 1.550 3.565 -1.004 + 8145TIP3 H130744 1.459 3.589 -1.030 + 8145TIP3 H230745 1.536 3.478 -0.963 + 8146TIP3 OH230746 1.699 -4.387 -2.130 + 8146TIP3 H130747 1.609 -4.352 -2.114 + 8146TIP3 H230748 1.745 -4.305 -2.154 + 8147TIP3 OH230749 2.446 3.549 -1.150 + 8147TIP3 H130750 2.509 3.577 -1.081 + 8147TIP3 H230751 2.399 3.475 -1.107 + 8148TIP3 OH230752 2.510 3.492 -2.023 + 8148TIP3 H130753 2.529 3.545 -2.102 + 8148TIP3 H230754 2.557 3.542 -1.954 + 8149TIP3 OH230755 2.252 3.694 -1.929 + 8149TIP3 H130756 2.330 3.751 -1.912 + 8149TIP3 H230757 2.222 3.674 -1.838 + 8150TIP3 OH230758 2.293 3.792 -1.012 + 8150TIP3 H130759 2.297 3.840 -0.927 + 8150TIP3 H230760 2.340 3.710 -0.990 + 8151TIP3 OH230761 2.309 3.394 -1.836 + 8151TIP3 H130762 2.292 3.461 -1.768 + 8151TIP3 H230763 2.383 3.434 -1.885 + 8152TIP3 OH230764 1.883 3.495 -2.183 + 8152TIP3 H130765 1.886 3.570 -2.122 + 8152TIP3 H230766 1.964 3.446 -2.156 + 8153TIP3 OH230767 2.915 3.585 -0.923 + 8153TIP3 H130768 2.819 3.596 -0.941 + 8153TIP3 H230769 2.944 3.560 -1.012 + 8154TIP3 OH230770 2.777 3.967 -1.547 + 8154TIP3 H130771 2.691 3.925 -1.558 + 8154TIP3 H230772 2.823 3.903 -1.488 + 8155TIP3 OH230773 1.534 3.799 -2.359 + 8155TIP3 H130774 1.551 3.893 -2.344 + 8155TIP3 H230775 1.453 3.800 -2.410 + 8156TIP3 OH230776 1.630 3.304 -1.485 + 8156TIP3 H130777 1.612 3.301 -1.581 + 8156TIP3 H230778 1.598 3.217 -1.454 + 8157TIP3 OH230779 1.482 4.306 -0.683 + 8157TIP3 H130780 1.456 4.213 -0.674 + 8157TIP3 H230781 1.400 4.353 -0.700 + 8158TIP3 OH230782 2.070 4.329 -0.726 + 8158TIP3 H130783 2.071 4.345 -0.823 + 8158TIP3 H230784 2.105 4.238 -0.722 + 8159TIP3 OH230785 2.672 -4.376 -0.954 + 8159TIP3 H130786 2.751 -4.329 -0.984 + 8159TIP3 H230787 2.603 -4.310 -0.970 + 8160TIP3 OH230788 1.537 4.022 -0.708 + 8160TIP3 H130789 1.616 3.965 -0.714 + 8160TIP3 H230790 1.538 4.045 -0.613 + 8161TIP3 OH230791 1.998 4.160 -2.196 + 8161TIP3 H130792 1.929 4.119 -2.142 + 8161TIP3 H230793 2.010 4.094 -2.267 + 8162TIP3 OH230794 1.910 3.932 -0.969 + 8162TIP3 H130795 1.854 4.010 -0.950 + 8162TIP3 H230796 1.974 3.970 -1.032 + 8163TIP3 OH230797 2.078 3.957 -2.373 + 8163TIP3 H130798 2.075 3.971 -2.470 + 8163TIP3 H230799 2.174 3.957 -2.356 + 8164TIP3 OH230800 2.438 4.216 -0.614 + 8164TIP3 H130801 2.526 4.195 -0.648 + 8164TIP3 H230802 2.405 4.129 -0.587 + 8165TIP3 OH230803 3.000 4.191 -2.447 + 8165TIP3 H130804 2.999 4.174 -2.543 + 8165TIP3 H230805 3.025 4.286 -2.442 + 8166TIP3 OH230806 1.967 3.663 -0.856 + 8166TIP3 H130807 1.973 3.597 -0.928 + 8166TIP3 H230808 1.946 3.744 -0.905 + 8167TIP3 OH230809 2.000 3.510 -1.112 + 8167TIP3 H130810 2.052 3.562 -1.176 + 8167TIP3 H230811 1.909 3.514 -1.148 + 8168TIP3 OH230812 2.149 4.065 -1.081 + 8168TIP3 H130813 2.234 4.054 -1.126 + 8168TIP3 H230814 2.116 4.148 -1.120 + 8169TIP3 OH230815 2.615 3.849 -0.592 + 8169TIP3 H130816 2.635 3.755 -0.582 + 8169TIP3 H230817 2.704 3.887 -0.598 + 8170TIP3 OH230818 2.708 4.136 -0.758 + 8170TIP3 H130819 2.686 4.208 -0.822 + 8170TIP3 H230820 2.799 4.116 -0.785 + 8171TIP3 OH230821 1.781 3.851 -0.678 + 8171TIP3 H130822 1.732 3.767 -0.678 + 8171TIP3 H230823 1.864 3.824 -0.720 + 8172TIP3 OH230824 2.071 3.243 -1.075 + 8172TIP3 H130825 2.054 3.338 -1.092 + 8172TIP3 H230826 2.002 3.201 -1.129 + 8173TIP3 OH230827 2.199 3.701 -0.698 + 8173TIP3 H130828 2.164 3.681 -0.609 + 8173TIP3 H230829 2.119 3.681 -0.751 + 8174TIP3 OH230830 2.451 3.607 -0.810 + 8174TIP3 H130831 2.364 3.611 -0.768 + 8174TIP3 H230832 2.499 3.543 -0.753 + 8175TIP3 OH230833 2.634 3.455 -0.639 + 8175TIP3 H130834 2.623 3.359 -0.624 + 8175TIP3 H230835 2.619 3.494 -0.551 + 8176TIP3 OH230836 1.654 3.594 -0.692 + 8176TIP3 H130837 1.646 3.524 -0.759 + 8176TIP3 H230838 1.631 3.546 -0.610 + 8177TIP3 OH230839 2.056 3.191 -0.794 + 8177TIP3 H130840 2.116 3.115 -0.789 + 8177TIP3 H230841 2.053 3.207 -0.891 + 8178TIP3 OH230842 2.149 3.378 -0.607 + 8178TIP3 H130843 2.121 3.319 -0.680 + 8178TIP3 H230844 2.081 3.447 -0.608 + 8179TIP3 OH230845 3.138 4.131 -2.169 + 8179TIP3 H130846 3.085 4.100 -2.245 + 8179TIP3 H230847 3.106 4.224 -2.171 + 8180TIP3 OH230848 2.977 3.846 -2.362 + 8180TIP3 H130849 2.992 3.904 -2.438 + 8180TIP3 H230850 2.947 3.763 -2.404 + 8181TIP3 OH230851 2.948 3.987 -1.781 + 8181TIP3 H130852 2.931 3.893 -1.798 + 8181TIP3 H230853 2.905 3.999 -1.694 + 8182TIP3 OH230854 1.387 4.187 -1.375 + 8182TIP3 H130855 1.397 4.204 -1.470 + 8182TIP3 H230856 1.478 4.161 -1.349 + 8183TIP3 OH230857 2.987 4.160 -0.853 + 8183TIP3 H130858 3.058 4.099 -0.826 + 8183TIP3 H230859 3.032 4.244 -0.871 + 8184TIP3 OH230860 3.128 3.964 -0.734 + 8184TIP3 H130861 3.048 3.909 -0.752 + 8184TIP3 H230862 3.198 3.896 -0.732 + 8185TIP3 OH230863 2.914 3.582 -2.438 + 8185TIP3 H130864 2.974 3.529 -2.383 + 8185TIP3 H230865 2.836 3.526 -2.449 + 8186TIP3 OH230866 2.903 3.721 -1.939 + 8186TIP3 H130867 2.919 3.625 -1.929 + 8186TIP3 H230868 2.983 3.746 -1.989 + 8187TIP3 OH230869 2.920 3.772 -1.405 + 8187TIP3 H130870 3.018 3.778 -1.403 + 8187TIP3 H230871 2.902 3.771 -1.309 + 8188TIP3 OH230872 2.937 3.838 -1.121 + 8188TIP3 H130873 2.851 3.875 -1.096 + 8188TIP3 H230874 2.988 3.918 -1.144 + 8189TIP3 OH230875 1.385 3.716 -0.754 + 8189TIP3 H130876 1.479 3.690 -0.751 + 8189TIP3 H230877 1.341 3.629 -0.746 + 8190TIP3 OH230878 3.191 3.250 -0.593 + 8190TIP3 H130879 3.233 3.182 -0.649 + 8190TIP3 H230880 3.196 3.329 -0.650 + 8191TIP3 OH230881 2.942 3.435 -1.949 + 8191TIP3 H130882 2.957 3.398 -1.859 + 8191TIP3 H230883 2.864 3.383 -1.977 + 8192TIP3 OH230884 1.463 3.547 -1.474 + 8192TIP3 H130885 1.509 3.462 -1.465 + 8192TIP3 H230886 1.531 3.608 -1.440 + 8193TIP3 OH230887 1.316 3.815 -1.371 + 8193TIP3 H130888 1.380 3.815 -1.444 + 8193TIP3 H230889 1.347 3.891 -1.320 + 8194TIP3 OH230890 3.130 3.457 -0.766 + 8194TIP3 H130891 3.042 3.500 -0.765 + 8194TIP3 H230892 3.121 3.402 -0.846 + 8195TIP3 OH230893 3.142 3.477 -2.283 + 8195TIP3 H130894 3.171 3.395 -2.327 + 8195TIP3 H230895 3.225 3.526 -2.276 + 8196TIP3 OH230896 1.349 3.447 -1.973 + 8196TIP3 H130897 1.261 3.480 -1.993 + 8196TIP3 H230898 1.406 3.506 -2.027 + 8197TIP3 OH230899 1.372 3.338 -1.148 + 8197TIP3 H130900 1.301 3.309 -1.088 + 8197TIP3 H230901 1.321 3.388 -1.214 + 8198TIP3 OH230902 3.016 3.279 -0.968 + 8198TIP3 H130903 2.936 3.296 -1.022 + 8198TIP3 H230904 3.040 3.189 -1.000 + 8199TIP3 OH230905 2.359 3.431 -1.525 + 8199TIP3 H130906 2.291 3.362 -1.509 + 8199TIP3 H230907 2.422 3.382 -1.582 + 8200TIP3 OH230908 2.854 3.235 -1.476 + 8200TIP3 H130909 2.932 3.276 -1.516 + 8200TIP3 H230910 2.782 3.263 -1.535 + 8201TIP3 OH230911 3.060 3.345 -1.698 + 8201TIP3 H130912 3.135 3.299 -1.740 + 8201TIP3 H230913 3.096 3.433 -1.680 + 8202TIP3 OH230914 1.593 3.301 -1.770 + 8202TIP3 H130915 1.506 3.283 -1.811 + 8202TIP3 H230916 1.638 3.215 -1.782 + 8203TIP3 OH230917 1.476 3.250 -2.178 + 8203TIP3 H130918 1.528 3.316 -2.229 + 8203TIP3 H230919 1.432 3.306 -2.112 + 8204TIP3 OH230920 2.041 3.285 -1.780 + 8204TIP3 H130921 2.133 3.313 -1.794 + 8204TIP3 H230922 2.040 3.275 -1.684 + 8205TIP3 OH230923 2.599 3.289 -1.641 + 8205TIP3 H130924 2.629 3.269 -1.730 + 8205TIP3 H230925 2.563 3.203 -1.613 + 8206TIP3 OH230926 2.713 3.288 -2.041 + 8206TIP3 H130927 2.630 3.338 -2.054 + 8206TIP3 H230928 2.679 3.199 -2.025 + 8207TIP3 OH230929 1.647 3.432 -2.334 + 8207TIP3 H130930 1.707 3.377 -2.387 + 8207TIP3 H230931 1.708 3.465 -2.266 + 8208TIP3 OH230932 2.157 3.451 -2.075 + 8208TIP3 H130933 2.193 3.393 -2.005 + 8208TIP3 H230934 2.177 3.538 -2.036 + 8209TIP3 OH230935 1.574 3.324 -0.815 + 8209TIP3 H130936 1.535 3.243 -0.780 + 8209TIP3 H230937 1.667 3.312 -0.788 + 8210TIP3 OH230938 1.814 3.264 -0.641 + 8210TIP3 H130939 1.895 3.229 -0.682 + 8210TIP3 H230940 1.778 3.184 -0.599 + 8211TIP3 OH230941 2.626 3.175 -0.623 + 8211TIP3 H130942 2.631 3.133 -0.535 + 8211TIP3 H230943 2.719 3.171 -0.652 + 8212TIP3 OH230944 4.194 4.105 -1.412 + 8212TIP3 H130945 4.276 4.126 -1.364 + 8212TIP3 H230946 4.227 4.080 -1.499 + 8213TIP3 OH230947 3.509 4.085 -1.271 + 8213TIP3 H130948 3.504 4.007 -1.213 + 8213TIP3 H230949 3.581 4.133 -1.227 + 8214TIP3 OH230950 3.252 3.917 -1.895 + 8214TIP3 H130951 3.188 3.953 -1.832 + 8214TIP3 H230952 3.212 3.832 -1.916 + 8215TIP3 OH230953 3.339 4.152 -1.735 + 8215TIP3 H130954 3.320 4.082 -1.669 + 8215TIP3 H230955 3.435 4.143 -1.735 + 8216TIP3 OH230956 3.744 3.607 -1.619 + 8216TIP3 H130957 3.758 3.693 -1.664 + 8216TIP3 H230958 3.709 3.554 -1.693 + 8217TIP3 OH230959 3.406 3.882 -1.571 + 8217TIP3 H130960 3.472 3.843 -1.511 + 8217TIP3 H230961 3.425 3.832 -1.653 + 8218TIP3 OH230962 3.953 4.015 -1.619 + 8218TIP3 H130963 4.026 3.960 -1.584 + 8218TIP3 H230964 3.900 3.948 -1.665 + 8219TIP3 OH230965 3.628 3.485 -1.204 + 8219TIP3 H130966 3.585 3.536 -1.274 + 8219TIP3 H230967 3.561 3.493 -1.132 + 8220TIP3 OH230968 3.890 4.266 -1.222 + 8220TIP3 H130969 3.811 4.322 -1.217 + 8220TIP3 H230970 3.960 4.333 -1.220 + 8221TIP3 OH230971 3.582 3.693 -1.411 + 8221TIP3 H130972 3.648 3.747 -1.361 + 8221TIP3 H230973 3.641 3.654 -1.478 + 8222TIP3 OH230974 4.043 3.231 -1.490 + 8222TIP3 H130975 4.015 3.137 -1.489 + 8222TIP3 H230976 3.964 3.274 -1.452 + 8223TIP3 OH230977 4.265 4.126 -2.026 + 8223TIP3 H130978 4.197 4.192 -2.050 + 8223TIP3 H230979 4.329 4.141 -2.096 + 8224TIP3 OH230980 4.285 3.957 -2.296 + 8224TIP3 H130981 4.372 3.962 -2.255 + 8224TIP3 H230982 4.297 3.893 -2.367 + 8225TIP3 OH230983 3.765 4.212 -1.729 + 8225TIP3 H130984 3.742 4.173 -1.815 + 8225TIP3 H230985 3.838 4.154 -1.700 + 8226TIP3 OH230986 3.803 4.082 -1.394 + 8226TIP3 H130987 3.872 4.073 -1.462 + 8226TIP3 H230988 3.844 4.145 -1.332 + 8227TIP3 OH230989 3.597 4.152 -1.003 + 8227TIP3 H130990 3.610 4.212 -0.925 + 8227TIP3 H230991 3.501 4.142 -1.000 + 8228TIP3 OH230992 3.646 4.090 -1.973 + 8228TIP3 H130993 3.631 4.166 -2.034 + 8228TIP3 H230994 3.588 4.022 -2.009 + 8229TIP3 OH230995 3.262 4.312 -1.100 + 8229TIP3 H130996 3.238 4.286 -1.190 + 8229TIP3 H230997 3.279 4.226 -1.057 + 8230TIP3 OH230998 3.798 3.351 -1.406 + 8230TIP3 H130999 3.714 3.341 -1.454 + 8230TIP3 H231000 3.774 3.420 -1.343 + 8231TIP3 OH231001 4.234 3.284 -0.977 + 8231TIP3 H131002 4.244 3.212 -0.913 + 8231TIP3 H231003 4.143 3.269 -1.008 + 8232TIP3 OH231004 4.232 3.564 -2.307 + 8232TIP3 H131005 4.171 3.548 -2.233 + 8232TIP3 H231006 4.202 3.496 -2.369 + 8233TIP3 OH231007 3.777 3.828 -1.261 + 8233TIP3 H131008 3.721 3.837 -1.182 + 8233TIP3 H231009 3.783 3.919 -1.294 + 8234TIP3 OH231010 3.773 3.835 -1.776 + 8234TIP3 H131011 3.677 3.826 -1.792 + 8234TIP3 H231012 3.808 3.815 -1.864 + 8235TIP3 OH231013 4.275 3.878 -1.831 + 8235TIP3 H131014 4.271 3.974 -1.849 + 8235TIP3 H231015 4.367 3.863 -1.804 + 8236TIP3 OH231016 4.263 3.923 -0.706 + 8236TIP3 H131017 4.197 3.852 -0.716 + 8236TIP3 H231018 4.343 3.872 -0.731 + 8237TIP3 OH231019 3.519 3.843 -1.081 + 8237TIP3 H131020 3.543 3.876 -0.994 + 8237TIP3 H231021 3.486 3.754 -1.059 + 8238TIP3 OH231022 3.861 3.609 -2.421 + 8238TIP3 H131023 3.823 3.569 -2.340 + 8238TIP3 H231024 3.784 3.617 -2.479 + 8239TIP3 OH231025 3.213 3.610 -1.724 + 8239TIP3 H131026 3.261 3.592 -1.641 + 8239TIP3 H231027 3.250 3.546 -1.787 + 8240TIP3 OH231028 3.360 3.634 -2.142 + 8240TIP3 H131029 3.413 3.681 -2.209 + 8240TIP3 H231030 3.288 3.697 -2.128 + 8241TIP3 OH231031 4.346 3.973 -1.142 + 8241TIP3 H131032 4.378 3.902 -1.202 + 8241TIP3 H231033 4.272 3.925 -1.100 + 8242TIP3 OH231034 4.049 3.579 -1.668 + 8242TIP3 H131035 3.955 3.584 -1.644 + 8242TIP3 H231036 4.090 3.586 -1.580 + 8243TIP3 OH231037 3.506 3.725 -1.814 + 8243TIP3 H131038 3.418 3.733 -1.854 + 8243TIP3 H231039 3.538 3.641 -1.853 + 8244TIP3 OH231040 3.873 3.747 -2.039 + 8244TIP3 H131041 3.969 3.760 -2.030 + 8244TIP3 H231042 3.847 3.811 -2.108 + 8245TIP3 OH231043 3.718 3.882 -2.260 + 8245TIP3 H131044 3.662 3.844 -2.330 + 8245TIP3 H231045 3.802 3.893 -2.307 + 8246TIP3 OH231046 3.611 4.319 -0.795 + 8246TIP3 H131047 3.668 4.360 -0.726 + 8246TIP3 H231048 3.530 4.303 -0.741 + 8247TIP3 OH231049 4.145 3.829 -1.527 + 8247TIP3 H131050 4.215 3.781 -1.573 + 8247TIP3 H231051 4.161 3.802 -1.434 + 8248TIP3 OH231052 3.679 3.493 -1.873 + 8248TIP3 H131053 3.623 3.415 -1.855 + 8248TIP3 H231054 3.760 3.452 -1.906 + 8249TIP3 OH231055 4.051 3.686 -1.263 + 8249TIP3 H131056 3.978 3.749 -1.271 + 8249TIP3 H231057 4.105 3.726 -1.192 + 8250TIP3 OH231058 4.067 4.334 -2.064 + 8250TIP3 H131059 3.994 4.290 -2.113 + 8250TIP3 H231060 4.044 4.319 -1.972 + 8251TIP3 OH231061 3.572 4.224 -1.537 + 8251TIP3 H131062 3.656 4.231 -1.587 + 8251TIP3 H231063 3.599 4.163 -1.465 + 8252TIP3 OH231064 3.306 4.082 -0.966 + 8252TIP3 H131065 3.324 4.042 -0.878 + 8252TIP3 H231066 3.238 4.024 -1.003 + 8253TIP3 OH231067 4.002 4.068 -0.755 + 8253TIP3 H131068 3.954 4.009 -0.815 + 8253TIP3 H231069 4.088 4.025 -0.748 + 8254TIP3 OH231070 3.401 4.092 -2.309 + 8254TIP3 H131071 3.467 4.149 -2.268 + 8254TIP3 H231072 3.320 4.124 -2.266 + 8255TIP3 OH231073 3.439 3.563 -1.009 + 8255TIP3 H131074 3.347 3.588 -1.029 + 8255TIP3 H231075 3.425 3.479 -0.961 + 8256TIP3 OH231076 3.586 -4.386 -2.130 + 8256TIP3 H131077 3.496 -4.349 -2.117 + 8256TIP3 H231078 3.634 -4.307 -2.158 + 8257TIP3 OH231079 4.339 3.590 -1.100 + 8257TIP3 H131080 4.375 3.516 -1.052 + 8257TIP3 H231081 4.272 3.549 -1.156 + 8258TIP3 OH231082 4.135 3.675 -1.931 + 8258TIP3 H131083 4.197 3.747 -1.904 + 8258TIP3 H231084 4.099 3.656 -1.843 + 8259TIP3 OH231085 4.176 3.793 -1.019 + 8259TIP3 H131086 4.172 3.828 -0.929 + 8259TIP3 H231087 4.236 3.717 -1.011 + 8260TIP3 OH231088 4.193 3.389 -1.812 + 8260TIP3 H131089 4.166 3.467 -1.758 + 8260TIP3 H231090 4.271 3.424 -1.858 + 8261TIP3 OH231091 3.769 3.496 -2.185 + 8261TIP3 H131092 3.770 3.570 -2.122 + 8261TIP3 H231093 3.848 3.446 -2.159 + 8262TIP3 OH231094 3.423 3.800 -2.360 + 8262TIP3 H131095 3.434 3.895 -2.343 + 8262TIP3 H231096 3.341 3.797 -2.411 + 8263TIP3 OH231097 3.518 3.303 -1.485 + 8263TIP3 H131098 3.496 3.298 -1.580 + 8263TIP3 H231099 3.484 3.218 -1.451 + 8264TIP3 OH231100 3.366 4.306 -0.684 + 8264TIP3 H131101 3.346 4.213 -0.665 + 8264TIP3 H231102 3.281 4.346 -0.705 + 8265TIP3 OH231103 3.960 4.332 -0.723 + 8265TIP3 H131104 3.958 4.339 -0.820 + 8265TIP3 H231105 3.986 4.238 -0.713 + 8266TIP3 OH231106 3.430 4.017 -0.709 + 8266TIP3 H131107 3.499 3.950 -0.711 + 8266TIP3 H231108 3.434 4.044 -0.615 + 8267TIP3 OH231109 3.876 4.163 -2.193 + 8267TIP3 H131110 3.814 4.113 -2.140 + 8267TIP3 H231111 3.900 4.100 -2.263 + 8268TIP3 OH231112 3.798 3.944 -0.962 + 8268TIP3 H131113 3.741 4.021 -0.948 + 8268TIP3 H231114 3.861 3.977 -1.029 + 8269TIP3 OH231115 3.977 3.957 -2.369 + 8269TIP3 H131116 3.971 3.967 -2.466 + 8269TIP3 H231117 4.073 3.969 -2.354 + 8270TIP3 OH231118 4.287 4.197 -0.602 + 8270TIP3 H131119 4.351 4.161 -0.664 + 8270TIP3 H231120 4.235 4.118 -0.585 + 8271TIP3 OH231121 3.863 3.671 -0.844 + 8271TIP3 H131122 3.848 3.611 -0.918 + 8271TIP3 H231123 3.821 3.754 -0.873 + 8272TIP3 OH231124 3.886 3.511 -1.104 + 8272TIP3 H131125 3.934 3.571 -1.165 + 8272TIP3 H231126 3.794 3.515 -1.137 + 8273TIP3 OH231127 4.058 4.062 -1.089 + 8273TIP3 H131128 4.134 4.060 -1.149 + 8273TIP3 H231129 4.018 4.148 -1.110 + 8274TIP3 OH231130 3.973 3.251 -1.078 + 8274TIP3 H131131 3.946 3.345 -1.089 + 8274TIP3 H231132 3.903 3.206 -1.130 + 8275TIP3 OH231133 4.102 3.692 -0.711 + 8275TIP3 H131134 4.069 3.668 -0.623 + 8275TIP3 H231135 4.020 3.676 -0.763 + 8276TIP3 OH231136 3.535 3.608 -0.705 + 8276TIP3 H131137 3.532 3.529 -0.760 + 8276TIP3 H231138 3.521 3.573 -0.615 + 8277TIP3 OH231139 3.941 3.190 -0.793 + 8277TIP3 H131140 4.006 3.118 -0.791 + 8277TIP3 H231141 3.940 3.211 -0.888 + 8278TIP3 OH231142 4.043 3.370 -0.602 + 8278TIP3 H131143 4.004 3.319 -0.676 + 8278TIP3 H231144 3.979 3.444 -0.594 + 8279TIP3 OH231145 3.274 4.190 -1.379 + 8279TIP3 H131146 3.291 4.190 -1.474 + 8279TIP3 H231147 3.361 4.162 -1.344 + 8280TIP3 OH231148 3.270 3.713 -0.767 + 8280TIP3 H131149 3.365 3.698 -0.746 + 8280TIP3 H231150 3.233 3.626 -0.748 + 8281TIP3 OH231151 3.348 3.548 -1.478 + 8281TIP3 H131152 3.391 3.462 -1.464 + 8281TIP3 H231153 3.415 3.608 -1.439 + 8282TIP3 OH231154 3.202 3.816 -1.371 + 8282TIP3 H131155 3.264 3.812 -1.445 + 8282TIP3 H231156 3.237 3.891 -1.321 + 8283TIP3 OH231157 3.249 3.449 -1.963 + 8283TIP3 H131158 3.155 3.454 -1.985 + 8283TIP3 H231159 3.291 3.507 -2.029 + 8284TIP3 OH231160 3.258 3.343 -1.146 + 8284TIP3 H131161 3.189 3.305 -1.090 + 8284TIP3 H231162 3.204 3.384 -1.216 + 8285TIP3 OH231163 4.263 3.398 -1.521 + 8285TIP3 H131164 4.181 3.348 -1.508 + 8285TIP3 H231165 4.296 3.359 -1.603 + 8286TIP3 OH231166 3.482 3.302 -1.772 + 8286TIP3 H131167 3.394 3.285 -1.812 + 8286TIP3 H231168 3.523 3.214 -1.780 + 8287TIP3 OH231169 3.360 3.251 -2.181 + 8287TIP3 H131170 3.412 3.316 -2.231 + 8287TIP3 H231171 3.322 3.304 -2.110 + 8288TIP3 OH231172 3.932 3.286 -1.779 + 8288TIP3 H131173 4.025 3.314 -1.786 + 8288TIP3 H231174 3.924 3.275 -1.684 + 8289TIP3 OH231175 3.533 3.433 -2.336 + 8289TIP3 H131176 3.592 3.377 -2.388 + 8289TIP3 H231177 3.594 3.465 -2.267 + 8290TIP3 OH231178 4.066 3.451 -2.080 + 8290TIP3 H131179 4.066 3.390 -2.005 + 8290TIP3 H231180 4.061 3.537 -2.035 + 8291TIP3 OH231181 3.458 3.331 -0.810 + 8291TIP3 H131182 3.422 3.247 -0.778 + 8291TIP3 H231183 3.551 3.322 -0.785 + 8292TIP3 OH231184 3.698 3.261 -0.642 + 8292TIP3 H131185 3.781 3.227 -0.681 + 8292TIP3 H231186 3.663 3.181 -0.600 + 8293TIP3 OH231187 -3.161 -3.367 0.145 + 8293TIP3 H131188 -3.160 -3.271 0.155 + 8293TIP3 H231189 -3.237 -3.379 0.086 + 8294TIP3 OH231190 -3.277 -3.422 0.451 + 8294TIP3 H131191 -3.276 -3.478 0.530 + 8294TIP3 H231192 -3.302 -3.485 0.382 + 8295TIP3 OH231193 -4.029 -3.463 0.616 + 8295TIP3 H131194 -4.032 -3.537 0.679 + 8295TIP3 H231195 -3.958 -3.409 0.654 + 8296TIP3 OH231196 -2.908 -3.149 0.283 + 8296TIP3 H131197 -2.944 -3.220 0.338 + 8296TIP3 H231198 -2.876 -3.087 0.350 + 8297TIP3 OH231199 -3.960 -3.003 0.467 + 8297TIP3 H131200 -3.987 -3.092 0.440 + 8297TIP3 H231201 -3.866 -3.017 0.485 + 8298TIP3 OH231202 -4.214 -3.612 -0.107 + 8298TIP3 H131203 -4.227 -3.536 -0.048 + 8298TIP3 H231204 -4.306 -3.639 -0.121 + 8299TIP3 OH231205 -4.204 -3.430 0.165 + 8299TIP3 H131206 -4.188 -3.488 0.241 + 8299TIP3 H231207 -4.120 -3.383 0.156 + 8300TIP3 OH231208 -3.203 -2.614 0.340 + 8300TIP3 H131209 -3.143 -2.683 0.307 + 8300TIP3 H231210 -3.227 -2.649 0.426 + 8301TIP3 OH231211 -3.426 -3.172 0.508 + 8301TIP3 H131212 -3.393 -3.244 0.451 + 8301TIP3 H231213 -3.345 -3.155 0.559 + 8302TIP3 OH231214 -2.563 -4.013 0.554 + 8302TIP3 H131215 -2.532 -3.982 0.640 + 8302TIP3 H231216 -2.496 -3.974 0.496 + 8303TIP3 OH231217 -3.100 -3.740 0.560 + 8303TIP3 H131218 -3.077 -3.835 0.561 + 8303TIP3 H231219 -3.105 -3.724 0.464 + 8304TIP3 OH231220 -3.802 -3.941 0.270 + 8304TIP3 H131221 -3.783 -3.857 0.224 + 8304TIP3 H231222 -3.832 -3.995 0.195 + 8305TIP3 OH231223 -3.011 -3.922 0.102 + 8305TIP3 H131224 -2.950 -3.964 0.166 + 8305TIP3 H231225 -2.948 -3.877 0.044 + 8306TIP3 OH231226 -4.139 -3.663 0.320 + 8306TIP3 H131227 -4.080 -3.705 0.385 + 8306TIP3 H231228 -4.120 -3.716 0.241 + 8307TIP3 OH231229 -3.593 -3.526 0.264 + 8307TIP3 H131230 -3.522 -3.580 0.301 + 8307TIP3 H231231 -3.643 -3.593 0.214 + 8308TIP3 OH231232 -2.472 -3.841 0.819 + 8308TIP3 H131233 -2.560 -3.803 0.803 + 8308TIP3 H231234 -2.486 -3.904 0.890 + 8309TIP3 OH231235 -3.917 -4.051 0.689 + 8309TIP3 H131236 -3.957 -4.010 0.612 + 8309TIP3 H231237 -3.987 -4.034 0.756 + 8310TIP3 OH231238 -3.172 -3.084 0.023 + 8310TIP3 H131239 -3.200 -3.103 -0.067 + 8310TIP3 H231240 -3.215 -2.998 0.041 + 8311TIP3 OH231241 -3.626 -3.270 0.695 + 8311TIP3 H131242 -3.698 -3.209 0.720 + 8311TIP3 H231243 -3.562 -3.210 0.651 + 8312TIP3 OH231244 -2.823 -4.015 0.305 + 8312TIP3 H131245 -2.873 -4.058 0.376 + 8312TIP3 H231246 -2.769 -3.952 0.355 + 8313TIP3 OH231247 -3.958 -3.850 0.476 + 8313TIP3 H131248 -3.893 -3.793 0.521 + 8313TIP3 H231249 -3.902 -3.888 0.405 + 8314TIP3 OH231250 -3.828 -3.083 0.768 + 8314TIP3 H131251 -3.829 -2.992 0.735 + 8314TIP3 H231252 -3.916 -3.088 0.809 + 8315TIP3 OH231253 -4.183 -3.119 -0.142 + 8315TIP3 H131254 -4.264 -3.101 -0.194 + 8315TIP3 H231255 -4.192 -3.058 -0.067 + 8316TIP3 OH231256 -2.852 -2.968 0.533 + 8316TIP3 H131257 -2.948 -2.954 0.533 + 8316TIP3 H231258 -2.821 -2.883 0.496 + 8317TIP3 OH231259 -2.807 -4.111 0.702 + 8317TIP3 H131260 -2.887 -4.076 0.660 + 8317TIP3 H231261 -2.739 -4.096 0.634 + 8318TIP3 OH231262 -3.496 4.381 0.415 + 8318TIP3 H131263 -3.502 4.285 0.415 + 8318TIP3 H231264 -3.586 4.412 0.437 + 8319TIP3 OH231265 -3.020 -2.773 0.189 + 8319TIP3 H131266 -2.972 -2.852 0.159 + 8319TIP3 H231267 -2.951 -2.704 0.179 + 8320TIP3 OH231268 -2.876 -2.987 0.052 + 8320TIP3 H131269 -2.925 -3.034 -0.018 + 8320TIP3 H231270 -2.881 -3.051 0.125 + 8321TIP3 OH231271 -2.723 -3.105 0.901 + 8321TIP3 H131272 -2.731 -3.169 0.827 + 8321TIP3 H231273 -2.709 -3.022 0.853 + 8322TIP3 OH231274 -3.297 -3.415 -0.130 + 8322TIP3 H131275 -3.361 -3.353 -0.169 + 8322TIP3 H231276 -3.223 -3.409 -0.194 + 8323TIP3 OH231277 -3.267 -3.596 -0.425 + 8323TIP3 H131278 -3.198 -3.565 -0.363 + 8323TIP3 H231279 -3.214 -3.653 -0.483 + 8324TIP3 OH231280 -2.546 -3.487 0.699 + 8324TIP3 H131281 -2.617 -3.421 0.702 + 8324TIP3 H231282 -2.496 -3.458 0.620 + 8325TIP3 OH231283 -2.944 -3.416 -0.022 + 8325TIP3 H131284 -3.012 -3.393 0.046 + 8325TIP3 H231285 -2.882 -3.470 0.030 + 8326TIP3 OH231286 -2.961 -3.562 0.861 + 8326TIP3 H131287 -2.954 -3.481 0.914 + 8326TIP3 H231288 -3.024 -3.531 0.794 + 8327TIP3 OH231289 -3.783 -3.337 0.155 + 8327TIP3 H131290 -3.815 -3.381 0.074 + 8327TIP3 H231291 -3.718 -3.401 0.188 + 8328TIP3 OH231292 -3.649 -2.999 0.430 + 8328TIP3 H131293 -3.657 -3.035 0.341 + 8328TIP3 H231294 -3.568 -3.044 0.462 + 8329TIP3 OH231295 -3.728 -3.454 0.503 + 8329TIP3 H131296 -3.670 -3.453 0.425 + 8329TIP3 H231297 -3.686 -3.389 0.563 + 8330TIP3 OH231298 -3.135 -2.904 0.562 + 8330TIP3 H131299 -3.129 -2.837 0.632 + 8330TIP3 H231300 -3.154 -2.986 0.610 + 8331TIP3 OH231301 -3.642 -3.026 0.988 + 8331TIP3 H131302 -3.694 -2.958 1.036 + 8331TIP3 H231303 -3.706 -3.051 0.918 + 8332TIP3 OH231304 -3.049 -3.471 -0.276 + 8332TIP3 H131305 -3.001 -3.443 -0.195 + 8332TIP3 H231306 -2.999 -3.420 -0.345 + 8333TIP3 OH231307 -3.956 -3.390 0.904 + 8333TIP3 H131308 -3.947 -3.329 0.979 + 8333TIP3 H231309 -4.053 -3.393 0.893 + 8334TIP3 OH231310 -3.305 -2.810 0.081 + 8334TIP3 H131311 -3.254 -2.781 0.158 + 8334TIP3 H231312 -3.353 -2.730 0.054 + 8335TIP3 OH231313 -3.836 -2.808 1.072 + 8335TIP3 H131314 -3.842 -2.803 0.975 + 8335TIP3 H231315 -3.927 -2.827 1.099 + 8336TIP3 OH231316 -2.728 -4.325 -0.353 + 8336TIP3 H131317 -2.771 -4.322 -0.267 + 8336TIP3 H231318 -2.652 -4.268 -0.336 + 8337TIP3 OH231319 -3.893 -3.464 -0.092 + 8337TIP3 H131320 -3.916 -3.387 -0.147 + 8337TIP3 H231321 -3.962 -3.527 -0.116 + 8338TIP3 OH231322 -2.566 -2.878 -0.471 + 8338TIP3 H131323 -2.548 -2.785 -0.447 + 8338TIP3 H231324 -2.479 -2.920 -0.452 + 8339TIP3 OH231325 -4.267 -3.180 0.761 + 8339TIP3 H131326 -4.287 -3.215 0.672 + 8339TIP3 H231327 -4.306 -3.250 0.817 + 8340TIP3 OH231328 -4.281 -2.900 0.458 + 8340TIP3 H131329 -4.197 -2.944 0.476 + 8340TIP3 H231330 -4.298 -2.853 0.540 + 8341TIP3 OH231331 -2.441 -2.842 1.056 + 8341TIP3 H131332 -2.452 -2.936 1.032 + 8341TIP3 H231333 -2.533 -2.818 1.080 + 8342TIP3 OH231334 -3.378 -2.920 0.932 + 8342TIP3 H131335 -3.370 -2.837 0.983 + 8342TIP3 H231336 -3.468 -2.949 0.955 + 8343TIP3 OH231337 -3.354 -2.537 -0.072 + 8343TIP3 H131338 -3.346 -2.528 -0.168 + 8343TIP3 H231339 -3.343 -2.446 -0.040 + 8344TIP3 OH231340 -3.979 -2.623 0.093 + 8344TIP3 H131341 -3.953 -2.666 0.177 + 8344TIP3 H231342 -4.055 -2.678 0.070 + 8345TIP3 OH231343 -3.020 -2.596 -0.353 + 8345TIP3 H131344 -2.961 -2.661 -0.397 + 8345TIP3 H231345 -3.024 -2.634 -0.263 + 8346TIP3 OH231346 -3.081 -2.653 -0.074 + 8346TIP3 H131347 -3.175 -2.642 -0.056 + 8346TIP3 H231348 -3.059 -2.723 -0.009 + 8347TIP3 OH231349 -2.763 -3.708 1.092 + 8347TIP3 H131350 -2.812 -3.668 1.019 + 8347TIP3 H231351 -2.755 -3.800 1.063 + 8348TIP3 OH231352 -4.072 -3.040 0.910 + 8348TIP3 H131353 -4.042 -3.099 0.982 + 8348TIP3 H231354 -4.147 -3.090 0.870 + 8349TIP3 OH231355 -3.753 -4.223 0.498 + 8349TIP3 H131356 -3.839 -4.230 0.454 + 8349TIP3 H231357 -3.763 -4.136 0.540 + 8350TIP3 OH231358 -3.290 -4.263 0.854 + 8350TIP3 H131359 -3.270 -4.308 0.936 + 8350TIP3 H231360 -3.385 -4.277 0.846 + 8351TIP3 OH231361 -2.996 -3.864 0.894 + 8351TIP3 H131362 -3.050 -3.875 0.974 + 8351TIP3 H231363 -2.998 -3.768 0.878 + 8352TIP3 OH231364 -2.895 -3.363 -0.476 + 8352TIP3 H131365 -2.914 -3.380 -0.571 + 8352TIP3 H231366 -2.801 -3.337 -0.481 + 8353TIP3 OH231367 -3.329 -3.993 -0.431 + 8353TIP3 H131368 -3.383 -4.004 -0.350 + 8353TIP3 H231369 -3.378 -4.054 -0.490 + 8354TIP3 OH231370 -3.761 -3.714 0.623 + 8354TIP3 H131371 -3.821 -3.703 0.699 + 8354TIP3 H231372 -3.754 -3.624 0.587 + 8355TIP3 OH231373 -3.770 -3.710 0.113 + 8355TIP3 H131374 -3.865 -3.716 0.094 + 8355TIP3 H231375 -3.733 -3.727 0.024 + 8356TIP3 OH231376 -3.206 -3.652 -0.012 + 8356TIP3 H131377 -3.247 -3.569 -0.044 + 8356TIP3 H231378 -3.138 -3.667 -0.079 + 8357TIP3 OH231379 -3.287 -3.631 1.123 + 8357TIP3 H131380 -3.338 -3.707 1.160 + 8357TIP3 H231381 -3.200 -3.644 1.165 + 8358TIP3 OH231382 -3.122 -3.711 0.267 + 8358TIP3 H131383 -3.150 -3.653 0.194 + 8358TIP3 H231384 -3.100 -3.792 0.216 + 8359TIP3 OH231385 -4.026 -3.697 0.807 + 8359TIP3 H131386 -3.995 -3.663 0.891 + 8359TIP3 H231387 -4.052 -3.788 0.830 + 8360TIP3 OH231388 -3.690 -3.940 -0.535 + 8360TIP3 H131389 -3.723 -3.978 -0.451 + 8360TIP3 H231390 -3.770 -3.928 -0.587 + 8361TIP3 OH231391 -4.317 -3.938 0.169 + 8361TIP3 H131392 -4.305 -3.970 0.261 + 8361TIP3 H231393 -4.293 -4.016 0.117 + 8362TIP3 OH231394 -4.207 -3.896 -0.245 + 8362TIP3 H131395 -4.150 -3.865 -0.318 + 8362TIP3 H231396 -4.291 -3.854 -0.266 + 8363TIP3 OH231397 -3.213 -3.544 0.712 + 8363TIP3 H131398 -3.168 -3.616 0.662 + 8363TIP3 H231399 -3.242 -3.590 0.791 + 8364TIP3 OH231400 -3.490 -3.941 0.211 + 8364TIP3 H131401 -3.583 -3.961 0.231 + 8364TIP3 H231402 -3.446 -3.971 0.292 + 8365TIP3 OH231403 -4.039 -3.821 0.076 + 8365TIP3 H131404 -4.116 -3.811 0.018 + 8365TIP3 H231405 -4.002 -3.905 0.044 + 8366TIP3 OH231406 -3.671 -3.791 -0.149 + 8366TIP3 H131407 -3.574 -3.786 -0.144 + 8366TIP3 H231408 -3.694 -3.730 -0.221 + 8367TIP3 OH231409 -3.056 -4.033 0.515 + 8367TIP3 H131410 -3.119 -4.035 0.590 + 8367TIP3 H231411 -3.115 -4.063 0.444 + 8368TIP3 OH231412 -3.825 -3.667 -0.374 + 8368TIP3 H131413 -3.882 -3.698 -0.446 + 8368TIP3 H231414 -3.743 -3.648 -0.422 + 8369TIP3 OH231415 -2.751 -2.455 1.182 + 8369TIP3 H131416 -2.728 -2.411 1.098 + 8369TIP3 H231417 -2.678 -2.425 1.240 + 8370TIP3 OH231418 -3.953 -3.196 1.124 + 8370TIP3 H131419 -3.890 -3.192 1.199 + 8370TIP3 H231420 -4.037 -3.185 1.174 + 8371TIP3 OH231421 -3.389 -3.694 0.397 + 8371TIP3 H131422 -3.316 -3.736 0.349 + 8371TIP3 H231423 -3.404 -3.757 0.470 + 8372TIP3 OH231424 -3.880 -4.060 0.021 + 8372TIP3 H131425 -3.923 -4.146 0.033 + 8372TIP3 H231426 -3.794 -4.085 -0.018 + 8373TIP3 OH231427 -3.493 -3.851 0.623 + 8373TIP3 H131428 -3.567 -3.788 0.622 + 8373TIP3 H231429 -3.443 -3.823 0.702 + 8374TIP3 OH231430 -3.479 -3.208 -0.190 + 8374TIP3 H131431 -3.555 -3.260 -0.224 + 8374TIP3 H231432 -3.497 -3.204 -0.093 + 8375TIP3 OH231433 -2.756 -3.293 0.685 + 8375TIP3 H131434 -2.704 -3.240 0.620 + 8375TIP3 H231435 -2.841 -3.304 0.637 + 8376TIP3 OH231436 -3.061 -3.932 -0.427 + 8376TIP3 H131437 -3.159 -3.938 -0.425 + 8376TIP3 H231438 -3.041 -3.863 -0.361 + 8377TIP3 OH231439 -3.316 -3.210 0.943 + 8377TIP3 H131440 -3.342 -3.240 1.031 + 8377TIP3 H231441 -3.343 -3.116 0.943 + 8378TIP3 OH231442 -2.996 -3.749 -0.213 + 8378TIP3 H131443 -2.909 -3.763 -0.169 + 8378TIP3 H231444 -2.986 -3.660 -0.250 + 8379TIP3 OH231445 -3.978 -3.280 0.380 + 8379TIP3 H131446 -3.909 -3.286 0.311 + 8379TIP3 H231447 -3.961 -3.360 0.432 + 8380TIP3 OH231448 -3.238 -3.073 -0.297 + 8380TIP3 H131449 -3.263 -2.987 -0.258 + 8380TIP3 H231450 -3.314 -3.128 -0.269 + 8381TIP3 OH231451 -4.240 -3.425 0.948 + 8381TIP3 H131452 -4.230 -3.492 1.019 + 8381TIP3 H231453 -4.287 -3.476 0.878 + 8382TIP3 OH231454 -3.541 -3.494 1.118 + 8382TIP3 H131455 -3.574 -3.517 1.030 + 8382TIP3 H231456 -3.447 -3.520 1.109 + 8383TIP3 OH231457 -3.088 -2.953 0.890 + 8383TIP3 H131458 -3.184 -2.941 0.884 + 8383TIP3 H231459 -3.070 -2.924 0.981 + 8384TIP3 OH231460 -2.535 -3.745 -0.232 + 8384TIP3 H131461 -2.591 -3.764 -0.310 + 8384TIP3 H231462 -2.523 -3.649 -0.246 + 8385TIP3 OH231463 -2.489 -3.141 1.048 + 8385TIP3 H131464 -2.583 -3.119 1.028 + 8385TIP3 H231465 -2.455 -3.160 0.959 + 8386TIP3 OH231466 -2.721 -2.886 -0.228 + 8386TIP3 H131467 -2.733 -2.961 -0.168 + 8386TIP3 H231468 -2.658 -2.919 -0.293 + 8387TIP3 OH231469 -2.990 -3.350 0.516 + 8387TIP3 H131470 -3.082 -3.365 0.490 + 8387TIP3 H231471 -2.945 -3.422 0.466 + 8388TIP3 OH231472 -3.728 -2.942 0.121 + 8388TIP3 H131473 -3.685 -2.856 0.107 + 8388TIP3 H231474 -3.819 -2.922 0.095 + 8389TIP3 OH231475 -4.152 -3.444 -0.413 + 8389TIP3 H131476 -4.080 -3.391 -0.374 + 8389TIP3 H231477 -4.228 -3.388 -0.393 + 8390TIP3 OH231478 -3.543 -3.173 0.080 + 8390TIP3 H131479 -3.572 -3.082 0.096 + 8390TIP3 H231480 -3.614 -3.223 0.123 + 8391TIP3 OH231481 -3.526 -2.746 0.716 + 8391TIP3 H131482 -3.470 -2.672 0.687 + 8391TIP3 H231483 -3.464 -2.796 0.771 + 8392TIP3 OH231484 -3.681 -2.652 0.041 + 8392TIP3 H131485 -3.777 -2.637 0.048 + 8392TIP3 H231486 -3.645 -2.565 0.064 + 8393TIP3 OH231487 -3.186 -3.172 0.672 + 8393TIP3 H131488 -3.213 -3.200 0.762 + 8393TIP3 H231489 -3.111 -3.232 0.655 + 8394TIP3 OH231490 -2.971 -3.043 -0.435 + 8394TIP3 H131491 -2.925 -3.085 -0.361 + 8394TIP3 H231492 -3.063 -3.057 -0.407 + 8395TIP3 OH231493 -2.892 -2.714 0.913 + 8395TIP3 H131494 -2.967 -2.758 0.869 + 8395TIP3 H231495 -2.879 -2.635 0.858 + 8396TIP3 OH231496 -2.490 -2.605 -0.376 + 8396TIP3 H131497 -2.430 -2.545 -0.423 + 8396TIP3 H231498 -2.571 -2.550 -0.376 + 8397TIP3 OH231499 -4.107 -3.957 0.883 + 8397TIP3 H131500 -4.196 -3.924 0.864 + 8397TIP3 H231501 -4.124 -4.045 0.922 + 8398TIP3 OH231502 -2.873 -3.180 -0.195 + 8398TIP3 H131503 -2.898 -3.253 -0.136 + 8398TIP3 H231504 -2.776 -3.182 -0.189 + 8399TIP3 OH231505 -4.129 -2.799 0.726 + 8399TIP3 H131506 -4.109 -2.893 0.735 + 8399TIP3 H231507 -4.094 -2.766 0.809 + 8400TIP3 OH231508 -3.547 -2.936 -0.578 + 8400TIP3 H131509 -3.514 -3.014 -0.626 + 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8409TIP3 OH231535 -3.647 -2.715 -0.243 + 8409TIP3 H131536 -3.652 -2.633 -0.297 + 8409TIP3 H231537 -3.657 -2.681 -0.153 + 8410TIP3 OH231538 -3.775 -4.050 -0.289 + 8410TIP3 H131539 -3.772 -3.968 -0.238 + 8410TIP3 H231540 -3.688 -4.088 -0.267 + 8411TIP3 OH231541 -2.735 -3.963 0.956 + 8411TIP3 H131542 -2.830 -3.952 0.938 + 8411TIP3 H231543 -2.705 -3.987 0.867 + 8412TIP3 OH231544 -2.889 -3.574 0.364 + 8412TIP3 H131545 -2.970 -3.621 0.336 + 8412TIP3 H231546 -2.839 -3.646 0.410 + 8413TIP3 OH231547 -3.931 -2.957 -0.390 + 8413TIP3 H131548 -3.855 -2.915 -0.348 + 8413TIP3 H231549 -3.885 -3.013 -0.454 + 8414TIP3 OH231550 -4.112 -3.746 -0.476 + 8414TIP3 H131551 -4.106 -3.651 -0.454 + 8414TIP3 H231552 -4.196 -3.754 -0.522 + 8415TIP3 OH231553 -2.788 -2.688 0.503 + 8415TIP3 H131554 -2.804 -2.607 0.451 + 8415TIP3 H231555 -2.694 -2.675 0.525 + 8416TIP3 OH231556 -4.076 -4.236 0.421 + 8416TIP3 H131557 -4.060 -4.256 0.327 + 8416TIP3 H231558 -4.110 -4.322 0.451 + 8417TIP3 OH231559 -4.135 -2.877 0.029 + 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H231837 -0.995 -3.082 0.344 + 8510TIP3 OH231838 -2.076 -3.005 0.472 + 8510TIP3 H131839 -2.097 -3.097 0.449 + 8510TIP3 H231840 -1.980 -3.012 0.486 + 8511TIP3 OH231841 -2.382 -3.665 0.007 + 8511TIP3 H131842 -2.415 -3.575 0.018 + 8511TIP3 H231843 -2.456 -3.707 -0.040 + 8512TIP3 OH231844 -2.290 -3.433 0.208 + 8512TIP3 H131845 -2.267 -3.514 0.257 + 8512TIP3 H231846 -2.209 -3.418 0.156 + 8513TIP3 OH231847 -1.324 -2.624 0.336 + 8513TIP3 H131848 -1.250 -2.682 0.310 + 8513TIP3 H231849 -1.339 -2.650 0.428 + 8514TIP3 OH231850 -1.541 -3.172 0.509 + 8514TIP3 H131851 -1.508 -3.239 0.448 + 8514TIP3 H231852 -1.458 -3.155 0.558 + 8515TIP3 OH231853 -0.685 -4.018 0.565 + 8515TIP3 H131854 -0.652 -3.972 0.643 + 8515TIP3 H231855 -0.621 -3.989 0.498 + 8516TIP3 OH231856 -1.214 -3.740 0.562 + 8516TIP3 H131857 -1.192 -3.835 0.559 + 8516TIP3 H231858 -1.219 -3.719 0.468 + 8517TIP3 OH231859 -1.907 -3.944 0.286 + 8517TIP3 H131860 -1.915 -3.849 0.268 + 8517TIP3 H231861 -1.960 -3.982 0.214 + 8518TIP3 OH231862 -1.125 -3.923 0.102 + 8518TIP3 H131863 -1.063 -3.964 0.165 + 8518TIP3 H231864 -1.065 -3.876 0.043 + 8519TIP3 OH231865 -2.208 -3.681 0.340 + 8519TIP3 H131866 -2.148 -3.731 0.397 + 8519TIP3 H231867 -2.205 -3.733 0.258 + 8520TIP3 OH231868 -1.711 -3.524 0.265 + 8520TIP3 H131869 -1.640 -3.578 0.304 + 8520TIP3 H231870 -1.760 -3.590 0.214 + 8521TIP3 OH231871 -0.590 -3.847 0.831 + 8521TIP3 H131872 -0.664 -3.795 0.795 + 8521TIP3 H231873 -0.631 -3.890 0.907 + 8522TIP3 OH231874 -1.289 -3.086 0.023 + 8522TIP3 H131875 -1.310 -3.098 -0.070 + 8522TIP3 H231876 -1.328 -2.999 0.042 + 8523TIP3 OH231877 -1.738 -3.272 0.696 + 8523TIP3 H131878 -1.813 -3.212 0.716 + 8523TIP3 H231879 -1.678 -3.213 0.646 + 8524TIP3 OH231880 -0.937 -4.016 0.306 + 8524TIP3 H131881 -0.988 -4.057 0.377 + 8524TIP3 H231882 -0.885 -3.951 0.355 + 8525TIP3 OH231883 -1.943 -3.083 0.773 + 8525TIP3 H131884 -1.943 -2.994 0.733 + 8525TIP3 H231885 -2.030 -3.082 0.816 + 8526TIP3 OH231886 -2.314 -3.111 -0.144 + 8526TIP3 H131887 -2.327 -3.061 -0.226 + 8526TIP3 H231888 -2.293 -3.041 -0.078 + 8527TIP3 OH231889 -0.966 -2.966 0.534 + 8527TIP3 H131890 -1.062 -2.953 0.533 + 8527TIP3 H231891 -0.936 -2.882 0.495 + 8528TIP3 OH231892 -0.923 -4.111 0.705 + 8528TIP3 H131893 -1.003 -4.077 0.661 + 8528TIP3 H231894 -0.855 -4.096 0.636 + 8529TIP3 OH231895 -1.633 4.383 0.401 + 8529TIP3 H131896 -1.627 4.291 0.429 + 8529TIP3 H231897 -1.708 4.420 0.450 + 8530TIP3 OH231898 -1.116 -2.772 0.204 + 8530TIP3 H131899 -1.083 -2.845 0.149 + 8530TIP3 H231900 -1.102 -2.695 0.148 + 8531TIP3 OH231901 -0.986 -2.978 0.040 + 8531TIP3 H131902 -1.030 -3.028 -0.030 + 8531TIP3 H231903 -0.988 -3.041 0.114 + 8532TIP3 OH231904 -0.835 -3.106 0.901 + 8532TIP3 H131905 -0.846 -3.167 0.826 + 8532TIP3 H231906 -0.826 -3.020 0.855 + 8533TIP3 OH231907 -1.413 -3.417 -0.132 + 8533TIP3 H131908 -1.477 -3.351 -0.166 + 8533TIP3 H231909 -1.339 -3.406 -0.193 + 8534TIP3 OH231910 -1.380 -3.598 -0.424 + 8534TIP3 H131911 -1.313 -3.565 -0.362 + 8534TIP3 H231912 -1.325 -3.652 -0.483 + 8535TIP3 OH231913 -0.661 -3.488 0.695 + 8535TIP3 H131914 -0.733 -3.422 0.701 + 8535TIP3 H231915 -0.612 -3.454 0.617 + 8536TIP3 OH231916 -1.060 -3.418 -0.022 + 8536TIP3 H131917 -1.127 -3.391 0.045 + 8536TIP3 H231918 -0.998 -3.470 0.032 + 8537TIP3 OH231919 -1.078 -3.562 0.861 + 8537TIP3 H131920 -1.069 -3.480 0.913 + 8537TIP3 H231921 -1.140 -3.530 0.793 + 8538TIP3 OH231922 -1.905 -3.340 0.160 + 8538TIP3 H131923 -1.932 -3.381 0.075 + 8538TIP3 H231924 -1.834 -3.400 0.189 + 8539TIP3 OH231925 -1.768 -3.004 0.432 + 8539TIP3 H131926 -1.773 -3.033 0.340 + 8539TIP3 H231927 -1.684 -3.044 0.462 + 8540TIP3 OH231928 -1.850 -3.480 0.514 + 8540TIP3 H131929 -1.794 -3.474 0.435 + 8540TIP3 H231930 -1.809 -3.417 0.575 + 8541TIP3 OH231931 -1.247 -2.905 0.563 + 8541TIP3 H131932 -1.244 -2.835 0.629 + 8541TIP3 H231933 -1.267 -2.986 0.614 + 8542TIP3 OH231934 -1.758 -3.028 0.994 + 8542TIP3 H131935 -1.809 -2.956 1.034 + 8542TIP3 H231936 -1.817 -3.054 0.920 + 8543TIP3 OH231937 -1.161 -3.474 -0.276 + 8543TIP3 H131938 -1.116 -3.442 -0.194 + 8543TIP3 H231939 -1.113 -3.420 -0.344 + 8544TIP3 OH231940 -2.040 -3.417 0.916 + 8544TIP3 H131941 -2.042 -3.347 0.982 + 8544TIP3 H231942 -2.130 -3.414 0.881 + 8545TIP3 OH231943 -1.420 -2.814 0.088 + 8545TIP3 H131944 -1.366 -2.773 0.157 + 8545TIP3 H231945 -1.454 -2.737 0.041 + 8546TIP3 OH231946 -1.944 -2.807 1.072 + 8546TIP3 H131947 -1.952 -2.797 0.975 + 8546TIP3 H231948 -2.034 -2.833 1.098 + 8547TIP3 OH231949 -0.844 -4.323 -0.355 + 8547TIP3 H131950 -0.885 -4.323 -0.267 + 8547TIP3 H231951 -0.766 -4.268 -0.337 + 8548TIP3 OH231952 -2.006 -3.463 -0.091 + 8548TIP3 H131953 -2.026 -3.387 -0.148 + 8548TIP3 H231954 -2.073 -3.527 -0.120 + 8549TIP3 OH231955 -0.685 -2.844 -0.456 + 8549TIP3 H131956 -0.663 -2.753 -0.435 + 8549TIP3 H231957 -0.604 -2.892 -0.431 + 8550TIP3 OH231958 -2.403 -3.195 0.783 + 8550TIP3 H131959 -2.443 -3.196 0.694 + 8550TIP3 H231960 -2.387 -3.290 0.798 + 8551TIP3 OH231961 -2.396 -2.906 0.476 + 8551TIP3 H131962 -2.303 -2.931 0.479 + 8551TIP3 H231963 -2.399 -2.840 0.548 + 8552TIP3 OH231964 -0.557 -2.842 1.056 + 8552TIP3 H131965 -0.569 -2.935 1.033 + 8552TIP3 H231966 -0.649 -2.817 1.081 + 8553TIP3 OH231967 -1.491 -2.922 0.935 + 8553TIP3 H131968 -1.485 -2.837 0.983 + 8553TIP3 H231969 -1.583 -2.948 0.953 + 8554TIP3 OH231970 -2.074 -2.631 0.088 + 8554TIP3 H131971 -2.066 -2.667 0.178 + 8554TIP3 H231972 -2.165 -2.654 0.065 + 8555TIP3 OH231973 -0.879 -3.710 1.093 + 8555TIP3 H131974 -0.927 -3.667 1.020 + 8555TIP3 H231975 -0.871 -3.801 1.060 + 8556TIP3 OH231976 -2.184 -3.040 0.909 + 8556TIP3 H131977 -2.154 -3.092 0.986 + 8556TIP3 H231978 -2.256 -3.094 0.873 + 8557TIP3 OH231979 -1.876 -4.194 0.532 + 8557TIP3 H131980 -1.952 -4.218 0.478 + 8557TIP3 H231981 -1.896 -4.100 0.548 + 8558TIP3 OH231982 -1.406 -4.264 0.854 + 8558TIP3 H131983 -1.390 -4.310 0.937 + 8558TIP3 H231984 -1.502 -4.275 0.844 + 8559TIP3 OH231985 -1.110 -3.865 0.897 + 8559TIP3 H131986 -1.166 -3.873 0.976 + 8559TIP3 H231987 -1.112 -3.770 0.877 + 8560TIP3 OH231988 -1.013 -3.364 -0.479 + 8560TIP3 H131989 -1.026 -3.380 -0.574 + 8560TIP3 H231990 -0.921 -3.331 -0.479 + 8561TIP3 OH231991 -1.442 -3.995 -0.431 + 8561TIP3 H131992 -1.498 -4.003 -0.350 + 8561TIP3 H231993 -1.493 -4.055 -0.490 + 8562TIP3 OH231994 -1.881 -3.704 0.112 + 8562TIP3 H131995 -1.976 -3.718 0.099 + 8562TIP3 H231996 -1.846 -3.730 0.025 + 8563TIP3 OH231997 -1.323 -3.653 -0.013 + 8563TIP3 H131998 -1.363 -3.569 -0.044 + 8563TIP3 H231999 -1.254 -3.666 -0.080 + 8564TIP3 OH232000 -1.408 -3.630 1.128 + 8564TIP3 H132001 -1.456 -3.709 1.157 + 8564TIP3 H232002 -1.319 -3.644 1.166 + 8565TIP3 OH232003 -1.234 -3.712 0.268 + 8565TIP3 H132004 -1.265 -3.652 0.197 + 8565TIP3 H232005 -1.214 -3.791 0.214 + 8566TIP3 OH232006 -1.804 -3.947 -0.535 + 8566TIP3 H132007 -1.840 -3.980 -0.451 + 8566TIP3 H232008 -1.883 -3.926 -0.586 + 8567TIP3 OH232009 -2.460 -3.969 0.177 + 8567TIP3 H132010 -2.398 -3.949 0.249 + 8567TIP3 H232011 -2.402 -3.989 0.103 + 8568TIP3 OH232012 -2.301 -3.912 -0.258 + 8568TIP3 H132013 -2.246 -3.861 -0.321 + 8568TIP3 H232014 -2.371 -3.846 -0.240 + 8569TIP3 OH232015 -1.334 -3.543 0.714 + 8569TIP3 H132016 -1.286 -3.613 0.663 + 8569TIP3 H232017 -1.360 -3.591 0.794 + 8570TIP3 OH232018 -1.628 -3.953 0.213 + 8570TIP3 H132019 -1.722 -3.950 0.241 + 8570TIP3 H232020 -1.583 -3.965 0.299 + 8571TIP3 OH232021 -2.151 -3.826 0.084 + 8571TIP3 H132022 -2.230 -3.794 0.037 + 8571TIP3 H232023 -2.122 -3.904 0.033 + 8572TIP3 OH232024 -1.785 -3.795 -0.152 + 8572TIP3 H132025 -1.689 -3.782 -0.146 + 8572TIP3 H232026 -1.811 -3.733 -0.222 + 8573TIP3 OH232027 -1.171 -4.035 0.515 + 8573TIP3 H132028 -1.235 -4.035 0.589 + 8573TIP3 H232029 -1.229 -4.062 0.442 + 8574TIP3 OH232030 -1.939 -3.674 -0.374 + 8574TIP3 H132031 -1.996 -3.695 -0.450 + 8574TIP3 H232032 -1.858 -3.647 -0.420 + 8575TIP3 OH232033 -0.862 -2.460 1.181 + 8575TIP3 H132034 -0.848 -2.409 1.099 + 8575TIP3 H232035 -0.794 -2.422 1.239 + 8576TIP3 OH232036 -2.072 -3.198 1.123 + 8576TIP3 H132037 -2.006 -3.183 1.193 + 8576TIP3 H232038 -2.154 -3.197 1.176 + 8577TIP3 OH232039 -1.504 -3.697 0.395 + 8577TIP3 H132040 -1.427 -3.740 0.355 + 8577TIP3 H232041 -1.525 -3.756 0.469 + 8578TIP3 OH232042 -1.988 -4.061 0.022 + 8578TIP3 H132043 -2.028 -4.148 0.034 + 8578TIP3 H232044 -1.902 -4.083 -0.016 + 8579TIP3 OH232045 -1.641 -3.837 0.634 + 8579TIP3 H132046 -1.719 -3.780 0.628 + 8579TIP3 H232047 -1.591 -3.799 0.710 + 8580TIP3 OH232048 -1.593 -3.209 -0.190 + 8580TIP3 H132049 -1.671 -3.257 -0.225 + 8580TIP3 H232050 -1.612 -3.203 -0.094 + 8581TIP3 OH232051 -0.870 -3.295 0.684 + 8581TIP3 H132052 -0.820 -3.239 0.621 + 8581TIP3 H232053 -0.955 -3.305 0.638 + 8582TIP3 OH232054 -1.174 -3.932 -0.427 + 8582TIP3 H132055 -1.273 -3.937 -0.425 + 8582TIP3 H232056 -1.155 -3.862 -0.361 + 8583TIP3 OH232057 -1.432 -3.211 0.945 + 8583TIP3 H132058 -1.457 -3.234 1.036 + 8583TIP3 H232059 -1.456 -3.118 0.939 + 8584TIP3 OH232060 -1.110 -3.750 -0.214 + 8584TIP3 H132061 -1.023 -3.761 -0.170 + 8584TIP3 H232062 -1.103 -3.658 -0.249 + 8585TIP3 OH232063 -2.068 -3.287 0.403 + 8585TIP3 H132064 -2.017 -3.288 0.320 + 8585TIP3 H232065 -2.056 -3.378 0.433 + 8586TIP3 OH232066 -1.352 -3.070 -0.293 + 8586TIP3 H132067 -1.377 -2.980 -0.263 + 8586TIP3 H232068 -1.431 -3.121 -0.268 + 8587TIP3 OH232069 -2.363 -3.441 0.927 + 8587TIP3 H132070 -2.337 -3.497 1.002 + 8587TIP3 H232071 -2.411 -3.502 0.869 + 8588TIP3 OH232072 -1.695 -3.541 1.086 + 8588TIP3 H132073 -1.692 -3.514 0.991 + 8588TIP3 H232074 -1.599 -3.536 1.103 + 8589TIP3 OH232075 -1.203 -2.963 0.896 + 8589TIP3 H132076 -1.297 -2.941 0.883 + 8589TIP3 H232077 -1.184 -2.921 0.981 + 8590TIP3 OH232078 -0.648 -3.745 -0.233 + 8590TIP3 H132079 -0.705 -3.762 -0.310 + 8590TIP3 H232080 -0.637 -3.648 -0.245 + 8591TIP3 OH232081 -0.604 -3.144 1.048 + 8591TIP3 H132082 -0.697 -3.119 1.028 + 8591TIP3 H232083 -0.569 -3.158 0.957 + 8592TIP3 OH232084 -1.106 -3.353 0.519 + 8592TIP3 H132085 -1.198 -3.365 0.490 + 8592TIP3 H232086 -1.061 -3.421 0.465 + 8593TIP3 OH232087 -1.841 -2.937 0.120 + 8593TIP3 H132088 -1.793 -2.854 0.104 + 8593TIP3 H232089 -1.930 -2.913 0.090 + 8594TIP3 OH232090 -2.241 -3.463 -0.419 + 8594TIP3 H132091 -2.182 -3.395 -0.380 + 8594TIP3 H232092 -2.328 -3.432 -0.389 + 8595TIP3 OH232093 -1.659 -3.174 0.081 + 8595TIP3 H132094 -1.681 -3.081 0.095 + 8595TIP3 H232095 -1.732 -3.219 0.126 + 8596TIP3 OH232096 -1.640 -2.747 0.718 + 8596TIP3 H132097 -1.589 -2.671 0.683 + 8596TIP3 H232098 -1.572 -2.793 0.769 + 8597TIP3 OH232099 -1.793 -2.643 0.032 + 8597TIP3 H132100 -1.889 -2.628 0.042 + 8597TIP3 H232101 -1.755 -2.565 0.075 + 8598TIP3 OH232102 -1.299 -3.173 0.673 + 8598TIP3 H132103 -1.327 -3.200 0.762 + 8598TIP3 H232104 -1.225 -3.233 0.654 + 8599TIP3 OH232105 -1.082 -3.025 -0.440 + 8599TIP3 H132106 -1.035 -3.068 -0.367 + 8599TIP3 H232107 -1.173 -3.040 -0.410 + 8600TIP3 OH232108 -1.006 -2.715 0.911 + 8600TIP3 H132109 -1.081 -2.754 0.864 + 8600TIP3 H232110 -0.991 -2.634 0.859 + 8601TIP3 OH232111 -0.989 -3.179 -0.201 + 8601TIP3 H132112 -1.008 -3.250 -0.138 + 8601TIP3 H232113 -0.893 -3.168 -0.193 + 8602TIP3 OH232114 -2.249 -2.802 0.722 + 8602TIP3 H132115 -2.213 -2.891 0.736 + 8602TIP3 H232116 -2.219 -2.758 0.803 + 8603TIP3 OH232117 -1.655 -2.930 -0.595 + 8603TIP3 H132118 -1.624 -3.017 -0.625 + 8603TIP3 H232119 -1.699 -2.951 -0.511 + 8604TIP3 OH232120 -1.779 -2.975 -0.295 + 8604TIP3 H132121 -1.719 -3.025 -0.238 + 8604TIP3 H232122 -1.753 -2.882 -0.276 + 8605TIP3 OH232123 -2.092 -3.242 -0.267 + 8605TIP3 H132124 -2.163 -3.201 -0.213 + 8605TIP3 H232125 -2.044 -3.162 -0.296 + 8606TIP3 OH232126 -1.334 -4.006 0.744 + 8606TIP3 H132127 -1.266 -3.981 0.809 + 8606TIP3 H232128 -1.367 -4.091 0.777 + 8607TIP3 OH232129 -1.248 -4.058 -0.141 + 8607TIP3 H132130 -1.245 -3.998 -0.217 + 8607TIP3 H232131 -1.215 -4.001 -0.070 + 8608TIP3 OH232132 -1.481 -2.813 -0.240 + 8608TIP3 H132133 -1.559 -2.755 -0.234 + 8608TIP3 H232134 -1.434 -2.771 -0.314 + 8609TIP3 OH232135 -1.514 -3.858 -0.037 + 8609TIP3 H132136 -1.445 -3.790 -0.025 + 8609TIP3 H232137 -1.551 -3.865 0.053 + 8610TIP3 OH232138 -1.496 -3.763 0.874 + 8610TIP3 H132139 -1.472 -3.709 0.951 + 8610TIP3 H232140 -1.429 -3.833 0.875 + 8611TIP3 OH232141 -1.449 -4.171 0.059 + 8611TIP3 H132142 -1.481 -4.095 0.110 + 8611TIP3 H232143 -1.392 -4.127 -0.007 + 8612TIP3 OH232144 -1.748 -2.691 -0.260 + 8612TIP3 H132145 -1.747 -2.606 -0.307 + 8612TIP3 H232146 -1.773 -2.663 -0.170 + 8613TIP3 OH232147 -1.893 -4.050 -0.286 + 8613TIP3 H132148 -1.888 -3.966 -0.237 + 8613TIP3 H232149 -1.805 -4.087 -0.265 + 8614TIP3 OH232150 -0.846 -3.963 0.953 + 8614TIP3 H132151 -0.943 -3.952 0.943 + 8614TIP3 H232152 -0.824 -3.988 0.862 + 8615TIP3 OH232153 -1.004 -3.574 0.364 + 8615TIP3 H132154 -1.086 -3.618 0.335 + 8615TIP3 H232155 -0.955 -3.646 0.409 + 8616TIP3 OH232156 -2.052 -2.967 -0.390 + 8616TIP3 H132157 -1.984 -2.909 -0.350 + 8616TIP3 H232158 -1.997 -3.011 -0.456 + 8617TIP3 OH232159 -2.235 -3.746 -0.479 + 8617TIP3 H132160 -2.219 -3.652 -0.457 + 8617TIP3 H232161 -2.321 -3.741 -0.521 + 8618TIP3 OH232162 -0.900 -2.685 0.506 + 8618TIP3 H132163 -0.919 -2.609 0.448 + 8618TIP3 H232164 -0.805 -2.669 0.523 + 8619TIP3 OH232165 -2.218 -4.248 0.410 + 8619TIP3 H132166 -2.177 -4.242 0.323 + 8619TIP3 H232167 -2.196 -4.337 0.438 + 8620TIP3 OH232168 -2.257 -2.891 0.022 + 8620TIP3 H132169 -2.328 -2.833 0.050 + 8620TIP3 H232170 -2.210 -2.834 -0.041 + 8621TIP3 OH232171 -2.311 -2.599 1.144 + 8621TIP3 H132172 -2.254 -2.627 1.218 + 8621TIP3 H232173 -2.349 -2.683 1.113 + 8622TIP3 OH232174 -1.814 -2.692 1.341 + 8622TIP3 H132175 -1.763 -2.775 1.337 + 8622TIP3 H232176 -1.855 -2.696 1.253 + 8623TIP3 OH232177 -1.425 -2.776 -0.508 + 8623TIP3 H132178 -1.505 -2.818 -0.546 + 8623TIP3 H232179 -1.358 -2.795 -0.575 + 8624TIP3 OH232180 -1.205 -2.853 1.190 + 8624TIP3 H132181 -1.237 -2.940 1.219 + 8624TIP3 H232182 -1.127 -2.839 1.246 + 8625TIP3 OH232183 -2.316 -3.236 1.256 + 8625TIP3 H132184 -2.304 -3.323 1.215 + 8625TIP3 H232185 -2.392 -3.203 1.204 + 8626TIP3 OH232186 -1.895 -3.195 -0.544 + 8626TIP3 H132187 -1.876 -3.252 -0.467 + 8626TIP3 H232188 -1.808 -3.191 -0.586 + 8627TIP3 OH232189 -1.660 -3.221 1.190 + 8627TIP3 H132190 -1.684 -3.180 1.105 + 8627TIP3 H232191 -1.648 -3.314 1.166 + 8628TIP3 OH232192 -1.369 -3.061 -0.591 + 8628TIP3 H132193 -1.376 -3.052 -0.494 + 8628TIP3 H232194 -1.375 -3.158 -0.601 + 8629TIP3 OH232195 -1.116 -3.252 0.929 + 8629TIP3 H132196 -1.037 -3.202 0.907 + 8629TIP3 H232197 -1.183 -3.182 0.924 + 8630TIP3 OH232198 -2.208 -3.526 1.173 + 8630TIP3 H132199 -2.198 -3.621 1.181 + 8630TIP3 H232200 -2.228 -3.500 1.264 + 8631TIP3 OH232201 -1.788 -3.385 -0.311 + 8631TIP3 H132202 -1.846 -3.437 -0.254 + 8631TIP3 H232203 -1.756 -3.454 -0.374 + 8632TIP3 OH232204 -1.692 -3.585 -0.485 + 8632TIP3 H132205 -1.695 -3.573 -0.581 + 8632TIP3 H232206 -1.595 -3.586 -0.469 + 8633TIP3 OH232207 -1.334 -3.337 1.273 + 8633TIP3 H132208 -1.245 -3.352 1.238 + 8633TIP3 H232209 -1.354 -3.424 1.310 + 8634TIP3 OH232210 -0.743 -3.328 -0.554 + 8634TIP3 H132211 -0.752 -3.362 -0.644 + 8634TIP3 H232212 -0.746 -3.232 -0.569 + 8635TIP3 OH232213 -1.773 -4.032 0.801 + 8635TIP3 H132214 -1.719 -3.977 0.741 + 8635TIP3 H232215 -1.863 -4.006 0.770 + 8636TIP3 OH232216 -1.620 -3.488 0.826 + 8636TIP3 H132217 -1.542 -3.499 0.770 + 8636TIP3 H232218 -1.661 -3.409 0.785 + 8637TIP3 OH232219 -1.161 -3.693 1.295 + 8637TIP3 H132220 -1.137 -3.786 1.304 + 8637TIP3 H232221 -1.074 -3.651 1.286 + 8638TIP3 OH232222 -1.062 -3.416 1.141 + 8638TIP3 H132223 -1.096 -3.353 1.073 + 8638TIP3 H232224 -0.971 -3.428 1.107 + 8639TIP3 OH232225 -1.696 -4.293 0.869 + 8639TIP3 H132226 -1.718 -4.198 0.853 + 8639TIP3 H232227 -1.773 -4.336 0.828 + 8640TIP3 OH232228 -1.593 -3.843 1.176 + 8640TIP3 H132229 -1.609 -3.871 1.268 + 8640TIP3 H232230 -1.651 -3.906 1.130 + 8641TIP3 OH232231 -1.311 -3.940 1.091 + 8641TIP3 H132232 -1.404 -3.936 1.120 + 8641TIP3 H232233 -1.275 -4.009 1.149 + 8642TIP3 OH232234 -1.143 -4.136 1.251 + 8642TIP3 H132235 -1.154 -4.224 1.290 + 8642TIP3 H232236 -1.154 -4.077 1.328 + 8643TIP3 OH232237 -2.075 -3.942 1.176 + 8643TIP3 H132238 -2.115 -4.008 1.116 + 8643TIP3 H232239 -2.125 -3.961 1.257 + 8644TIP3 OH232240 -1.614 -4.140 1.289 + 8644TIP3 H132241 -1.626 -4.228 1.249 + 8644TIP3 H232242 -1.705 -4.113 1.306 + 8645TIP3 OH232243 -2.324 -3.020 -0.422 + 8645TIP3 H132244 -2.228 -3.001 -0.406 + 8645TIP3 H232245 -2.320 -3.099 -0.479 + 8646TIP3 OH232246 -2.417 -2.499 0.057 + 8646TIP3 H132247 -2.488 -2.536 0.002 + 8646TIP3 H232248 -2.405 -2.568 0.125 + 8647TIP3 OH232249 -2.386 -2.701 0.252 + 8647TIP3 H132250 -2.413 -2.788 0.286 + 8647TIP3 H232251 -2.347 -2.663 0.333 + 8648TIP3 OH232252 -0.623 -2.592 0.553 + 8648TIP3 H132253 -0.619 -2.564 0.646 + 8648TIP3 H232254 -0.555 -2.534 0.516 + 8649TIP3 OH232255 -0.645 -2.626 0.848 + 8649TIP3 H132256 -0.689 -2.698 0.801 + 8649TIP3 H232257 -0.585 -2.675 0.906 + 8650TIP3 OH232258 -0.841 -3.085 1.272 + 8650TIP3 H132259 -0.930 -3.074 1.310 + 8650TIP3 H232260 -0.796 -3.003 1.296 + 8651TIP3 OH232261 -0.697 -3.207 -0.163 + 8651TIP3 H132262 -0.612 -3.162 -0.147 + 8651TIP3 H232263 -0.705 -3.261 -0.083 + 8652TIP3 OH232264 -0.653 -3.401 0.041 + 8652TIP3 H132265 -0.721 -3.457 0.085 + 8652TIP3 H232266 -0.586 -3.387 0.110 + 8653TIP3 OH232267 -0.681 -3.150 0.540 + 8653TIP3 H132268 -0.620 -3.195 0.480 + 8653TIP3 H232269 -0.672 -3.057 0.510 + 8654TIP3 OH232270 -0.811 -2.864 0.765 + 8654TIP3 H132271 -0.882 -2.814 0.809 + 8654TIP3 H232272 -0.855 -2.891 0.682 + 8655TIP3 OH232273 -0.630 -3.454 -0.303 + 8655TIP3 H132274 -0.680 -3.423 -0.381 + 8655TIP3 H232275 -0.644 -3.378 -0.243 + 8656TIP3 OH232276 -0.801 -3.701 -0.476 + 8656TIP3 H132277 -0.776 -3.635 -0.543 + 8656TIP3 H232278 -0.825 -3.778 -0.530 + 8657TIP3 OH232279 -0.858 -3.585 0.123 + 8657TIP3 H132280 -0.870 -3.680 0.104 + 8657TIP3 H232281 -0.899 -3.576 0.211 + 8658TIP3 OH232282 -2.373 -3.363 0.495 + 8658TIP3 H132283 -2.345 -3.363 0.401 + 8658TIP3 H232284 -2.289 -3.388 0.539 + 8659TIP3 OH232285 -0.801 -3.393 1.038 + 8659TIP3 H132286 -0.725 -3.452 1.052 + 8659TIP3 H232287 -0.759 -3.309 1.014 + 8660TIP3 OH232288 -0.645 -3.585 1.160 + 8660TIP3 H132289 -0.724 -3.637 1.135 + 8660TIP3 H232290 -0.575 -3.652 1.156 + 8661TIP3 OH232291 -0.859 -3.972 -0.563 + 8661TIP3 H132292 -0.800 -4.012 -0.496 + 8661TIP3 H232293 -0.942 -4.018 -0.548 + 8662TIP3 OH232294 -0.878 -3.827 -0.058 + 8662TIP3 H132295 -0.860 -3.924 -0.054 + 8662TIP3 H232296 -0.797 -3.795 -0.101 + 8663TIP3 OH232297 -0.853 -3.776 0.479 + 8663TIP3 H132298 -0.755 -3.767 0.476 + 8663TIP3 H232299 -0.866 -3.774 0.576 + 8664TIP3 OH232300 -0.838 -3.705 0.767 + 8664TIP3 H132301 -0.922 -3.661 0.790 + 8664TIP3 H232302 -0.782 -3.628 0.743 + 8665TIP3 OH232303 -2.377 -3.838 1.146 + 8665TIP3 H132304 -2.289 -3.869 1.122 + 8665TIP3 H232305 -2.429 -3.920 1.134 + 8666TIP3 OH232306 -0.621 -4.276 1.343 + 8666TIP3 H132307 -0.569 -4.355 1.320 + 8666TIP3 H232308 -0.619 -4.218 1.263 + 8667TIP3 OH232309 -0.847 -4.099 -0.052 + 8667TIP3 H132310 -0.824 -4.148 0.028 + 8667TIP3 H232311 -0.910 -4.160 -0.095 + 8668TIP3 OH232312 -2.280 -3.978 0.416 + 8668TIP3 H132313 -2.259 -4.073 0.424 + 8668TIP3 H232314 -2.220 -3.941 0.483 + 8669TIP3 OH232315 -2.458 -3.718 0.499 + 8669TIP3 H132316 -2.385 -3.740 0.440 + 8669TIP3 H232317 -2.415 -3.657 0.559 + 8670TIP3 OH232318 -0.642 -4.112 1.127 + 8670TIP3 H132319 -0.728 -4.064 1.133 + 8670TIP3 H232320 -0.650 -4.146 1.036 + 8671TIP3 OH232321 -0.636 -4.058 -0.391 + 8671TIP3 H132322 -0.615 -4.142 -0.436 + 8671TIP3 H232323 -0.551 -4.013 -0.387 + 8672TIP3 OH232324 -2.400 -4.106 -0.084 + 8672TIP3 H132325 -2.495 -4.092 -0.098 + 8672TIP3 H232326 -2.360 -4.034 -0.138 + 8673TIP3 OH232327 -0.857 -2.564 0.061 + 8673TIP3 H132328 -0.888 -2.654 0.059 + 8673TIP3 H232329 -0.894 -2.528 0.143 + 8674TIP3 OH232330 -2.459 -4.142 0.777 + 8674TIP3 H132331 -2.409 -4.221 0.803 + 8674TIP3 H232332 -2.434 -4.134 0.684 + 8675TIP3 OH232333 -2.201 -2.903 1.208 + 8675TIP3 H132334 -2.269 -2.900 1.140 + 8675TIP3 H232335 -2.253 -2.896 1.289 + 8676TIP3 OH232336 -1.917 -2.795 0.775 + 8676TIP3 H132337 -1.947 -2.711 0.735 + 8676TIP3 H232338 -1.822 -2.787 0.754 + 8677TIP3 OH232339 -1.468 -2.664 1.080 + 8677TIP3 H132340 -1.440 -2.687 1.170 + 8677TIP3 H232341 -1.385 -2.624 1.046 + 8678TIP3 OH232342 -1.237 -2.539 1.006 + 8678TIP3 H132343 -1.160 -2.591 0.978 + 8678TIP3 H232344 -1.202 -2.494 1.086 + 8679TIP3 OH232345 -0.780 -4.278 0.917 + 8679TIP3 H132346 -0.828 -4.213 0.862 + 8679TIP3 H232347 -0.763 -4.346 0.850 + 8680TIP3 OH232348 -2.183 -2.506 0.808 + 8680TIP3 H132349 -2.238 -2.441 0.760 + 8680TIP3 H232350 -2.213 -2.490 0.898 + 8681TIP3 OH232351 -1.933 -2.528 0.656 + 8681TIP3 H132352 -2.015 -2.502 0.701 + 8681TIP3 H232353 -1.924 -2.459 0.588 + 8682TIP3 OH232354 -1.466 -2.529 0.613 + 8682TIP3 H132355 -1.493 -2.480 0.532 + 8682TIP3 H232356 -1.452 -2.455 0.675 + 8683TIP3 OH232357 -1.226 -2.654 0.708 + 8683TIP3 H132358 -1.309 -2.616 0.674 + 8683TIP3 H232359 -1.168 -2.577 0.705 + 8684TIP3 OH232360 -0.969 -2.483 0.727 + 8684TIP3 H132361 -0.977 -2.388 0.707 + 8684TIP3 H232362 -0.942 -2.517 0.639 + 8685TIP3 OH232363 -2.225 -2.626 0.497 + 8685TIP3 H132364 -2.222 -2.671 0.584 + 8685TIP3 H232365 -2.145 -2.664 0.455 + 8686TIP3 OH232366 -2.022 -2.747 0.346 + 8686TIP3 H132367 -2.032 -2.841 0.370 + 8686TIP3 H232368 -1.929 -2.729 0.373 + 8687TIP3 OH232369 -1.754 -2.706 0.431 + 8687TIP3 H132370 -1.723 -2.796 0.411 + 8687TIP3 H232371 -1.738 -2.702 0.526 + 8688TIP3 OH232372 -1.414 -4.109 0.362 + 8688TIP3 H132373 -1.480 -4.176 0.386 + 8688TIP3 H232374 -1.357 -4.158 0.300 + 8689TIP3 OH232375 -0.888 -4.333 0.404 + 8689TIP3 H132376 -0.826 -4.289 0.343 + 8689TIP3 H232377 -0.973 -4.301 0.373 + 8690TIP3 OH232378 -0.691 -4.225 0.188 + 8690TIP3 H132379 -0.635 -4.244 0.112 + 8690TIP3 H232380 -0.672 -4.130 0.203 + 8691TIP3 OH232381 -2.179 -4.284 0.093 + 8691TIP3 H132382 -2.271 -4.296 0.067 + 8691TIP3 H232383 -2.153 -4.372 0.120 + 8692TIP3 OH232384 -2.321 -4.291 -0.283 + 8692TIP3 H132385 -2.274 -4.243 -0.354 + 8692TIP3 H232386 -2.356 -4.216 -0.231 + 8693TIP3 OH232387 -1.735 -4.261 0.119 + 8693TIP3 H132388 -1.646 -4.231 0.097 + 8693TIP3 H232389 -1.726 -4.283 0.212 + 8694TIP3 OH232390 -1.176 -4.265 0.255 + 8694TIP3 H132391 -1.140 -4.258 0.166 + 8694TIP3 H232392 -1.185 -4.360 0.269 + 8695TIP3 OH232393 -1.064 -4.273 -0.146 + 8695TIP3 H132394 -1.138 -4.211 -0.167 + 8695TIP3 H232395 -1.106 -4.359 -0.155 + 8696TIP3 OH232396 -2.276 -2.689 -0.170 + 8696TIP3 H132397 -2.332 -2.691 -0.249 + 8696TIP3 H232398 -2.264 -2.594 -0.158 + 8697TIP3 OH232399 -2.129 -4.129 -0.438 + 8697TIP3 H132400 -2.057 -4.160 -0.497 + 8697TIP3 H232401 -2.077 -4.075 -0.375 + 8698TIP3 OH232402 -1.606 -4.063 -0.209 + 8698TIP3 H132403 -1.598 -4.142 -0.154 + 8698TIP3 H232404 -1.587 -3.990 -0.147 + 8699TIP3 OH232405 -2.235 -4.161 1.074 + 8699TIP3 H132406 -2.288 -4.240 1.087 + 8699TIP3 H232407 -2.157 -4.202 1.033 + 8700TIP3 OH232408 -1.926 -4.287 1.300 + 8700TIP3 H132409 -1.843 -4.320 1.260 + 8700TIP3 H232410 -1.965 -4.367 1.337 + 8701TIP3 OH232411 -0.814 -2.737 1.136 + 8701TIP3 H132412 -0.883 -2.752 1.069 + 8701TIP3 H232413 -0.824 -2.641 1.150 + 8702TIP3 OH232414 0.611 -3.368 0.142 + 8702TIP3 H132415 0.607 -3.272 0.152 + 8702TIP3 H232416 0.536 -3.385 0.083 + 8703TIP3 OH232417 0.498 -3.422 0.451 + 8703TIP3 H132418 0.495 -3.480 0.528 + 8703TIP3 H232419 0.472 -3.483 0.380 + 8704TIP3 OH232420 -0.256 -3.464 0.618 + 8704TIP3 H132421 -0.257 -3.538 0.682 + 8704TIP3 H232422 -0.184 -3.410 0.653 + 8705TIP3 OH232423 0.869 -3.145 0.286 + 8705TIP3 H132424 0.829 -3.216 0.339 + 8705TIP3 H232425 0.890 -3.079 0.352 + 8706TIP3 OH232426 -0.189 -2.999 0.469 + 8706TIP3 H132427 -0.215 -3.090 0.443 + 8706TIP3 H232428 -0.096 -3.013 0.491 + 8707TIP3 OH232429 -0.493 -3.663 0.009 + 8707TIP3 H132430 -0.528 -3.573 0.016 + 8707TIP3 H232431 -0.566 -3.708 -0.036 + 8708TIP3 OH232432 -0.410 -3.414 0.195 + 8708TIP3 H132433 -0.394 -3.498 0.242 + 8708TIP3 H232434 -0.328 -3.405 0.144 + 8709TIP3 OH232435 0.571 -2.616 0.337 + 8709TIP3 H132436 0.631 -2.690 0.318 + 8709TIP3 H232437 0.542 -2.635 0.427 + 8710TIP3 OH232438 0.345 -3.171 0.508 + 8710TIP3 H132439 0.376 -3.243 0.450 + 8710TIP3 H232440 0.426 -3.158 0.560 + 8711TIP3 OH232441 1.201 -4.018 0.566 + 8711TIP3 H132442 1.235 -3.971 0.644 + 8711TIP3 H232443 1.264 -3.988 0.498 + 8712TIP3 OH232444 0.673 -3.740 0.557 + 8712TIP3 H132445 0.690 -3.836 0.554 + 8712TIP3 H232446 0.660 -3.721 0.463 + 8713TIP3 OH232447 -0.012 -3.943 0.273 + 8713TIP3 H132448 0.031 -3.865 0.232 + 8713TIP3 H232449 -0.038 -3.991 0.192 + 8714TIP3 OH232450 0.764 -3.924 0.111 + 8714TIP3 H132451 0.834 -3.960 0.168 + 8714TIP3 H232452 0.815 -3.881 0.041 + 8715TIP3 OH232453 -0.360 -3.666 0.318 + 8715TIP3 H132454 -0.294 -3.713 0.373 + 8715TIP3 H232455 -0.350 -3.712 0.233 + 8716TIP3 OH232456 0.177 -3.525 0.265 + 8716TIP3 H132457 0.250 -3.580 0.299 + 8716TIP3 H232458 0.129 -3.590 0.210 + 8717TIP3 OH232459 1.294 -3.849 0.828 + 8717TIP3 H132460 1.219 -3.797 0.796 + 8717TIP3 H232461 1.257 -3.889 0.908 + 8718TIP3 OH232462 -0.150 -4.055 0.683 + 8718TIP3 H132463 -0.179 -3.999 0.609 + 8718TIP3 H232464 -0.218 -4.032 0.750 + 8719TIP3 OH232465 0.603 -3.081 0.024 + 8719TIP3 H132466 0.571 -3.108 -0.062 + 8719TIP3 H232467 0.556 -2.997 0.039 + 8720TIP3 OH232468 0.146 -3.269 0.696 + 8720TIP3 H132469 0.072 -3.210 0.721 + 8720TIP3 H232470 0.207 -3.208 0.651 + 8721TIP3 OH232471 0.952 -4.023 0.310 + 8721TIP3 H132472 0.892 -4.051 0.380 + 8721TIP3 H232473 1.001 -3.952 0.355 + 8722TIP3 OH232474 -0.177 -3.863 0.471 + 8722TIP3 H132475 -0.115 -3.800 0.514 + 8722TIP3 H232476 -0.119 -3.894 0.397 + 8723TIP3 OH232477 -0.056 -3.082 0.768 + 8723TIP3 H132478 -0.059 -2.990 0.736 + 8723TIP3 H232479 -0.143 -3.086 0.812 + 8724TIP3 OH232480 -0.424 -3.110 -0.146 + 8724TIP3 H132481 -0.445 -3.066 -0.230 + 8724TIP3 H232482 -0.410 -3.036 -0.084 + 8725TIP3 OH232483 0.928 -2.927 0.509 + 8725TIP3 H132484 0.832 -2.947 0.515 + 8725TIP3 H232485 0.924 -2.833 0.521 + 8726TIP3 OH232486 0.961 -4.112 0.704 + 8726TIP3 H132487 0.882 -4.076 0.662 + 8726TIP3 H232488 1.029 -4.095 0.635 + 8727TIP3 OH232489 0.272 4.358 0.399 + 8727TIP3 H132490 0.249 4.275 0.443 + 8727TIP3 H232491 0.201 4.417 0.433 + 8728TIP3 OH232492 0.765 -2.777 0.210 + 8728TIP3 H132493 0.796 -2.855 0.160 + 8728TIP3 H232494 0.807 -2.705 0.161 + 8729TIP3 OH232495 0.896 -2.987 0.054 + 8729TIP3 H132496 0.848 -3.034 -0.016 + 8729TIP3 H232497 0.889 -3.052 0.126 + 8730TIP3 OH232498 1.051 -3.102 0.900 + 8730TIP3 H132499 1.039 -3.168 0.829 + 8730TIP3 H232500 1.067 -3.020 0.850 + 8731TIP3 OH232501 0.477 -3.419 -0.123 + 8731TIP3 H132502 0.412 -3.357 -0.162 + 8731TIP3 H232503 0.549 -3.417 -0.187 + 8732TIP3 OH232504 0.503 -3.595 -0.426 + 8732TIP3 H132505 0.572 -3.564 -0.364 + 8732TIP3 H232506 0.557 -3.651 -0.484 + 8733TIP3 OH232507 1.225 -3.488 0.694 + 8733TIP3 H132508 1.153 -3.423 0.703 + 8733TIP3 H232509 1.273 -3.454 0.616 + 8734TIP3 OH232510 0.829 -3.412 -0.023 + 8734TIP3 H132511 0.758 -3.393 0.043 + 8734TIP3 H232512 0.885 -3.472 0.030 + 8735TIP3 OH232513 0.812 -3.562 0.862 + 8735TIP3 H132514 0.816 -3.480 0.913 + 8735TIP3 H232515 0.745 -3.534 0.796 + 8736TIP3 OH232516 -0.013 -3.337 0.156 + 8736TIP3 H132517 -0.045 -3.379 0.073 + 8736TIP3 H232518 0.050 -3.403 0.188 + 8737TIP3 OH232519 0.124 -2.996 0.428 + 8737TIP3 H132520 0.111 -3.037 0.342 + 8737TIP3 H232521 0.203 -3.044 0.461 + 8738TIP3 OH232522 0.046 -3.460 0.507 + 8738TIP3 H132523 0.100 -3.457 0.426 + 8738TIP3 H232524 0.086 -3.389 0.562 + 8739TIP3 OH232525 0.657 -2.908 0.564 + 8739TIP3 H132526 0.639 -2.838 0.629 + 8739TIP3 H232527 0.620 -2.988 0.608 + 8740TIP3 OH232528 0.128 -3.027 0.990 + 8740TIP3 H132529 0.078 -2.957 1.036 + 8740TIP3 H232530 0.065 -3.051 0.919 + 8741TIP3 OH232531 0.723 -3.470 -0.277 + 8741TIP3 H132532 0.770 -3.444 -0.195 + 8741TIP3 H232533 0.772 -3.419 -0.345 + 8742TIP3 OH232534 -0.176 -3.388 0.903 + 8742TIP3 H132535 -0.171 -3.326 0.978 + 8742TIP3 H232536 -0.272 -3.396 0.891 + 8743TIP3 OH232537 0.476 -2.813 0.083 + 8743TIP3 H132538 0.519 -2.781 0.163 + 8743TIP3 H232539 0.416 -2.742 0.059 + 8744TIP3 OH232540 -0.059 -2.809 1.069 + 8744TIP3 H132541 -0.071 -2.801 0.972 + 8744TIP3 H232542 -0.148 -2.832 1.100 + 8745TIP3 OH232543 1.048 -4.331 -0.352 + 8745TIP3 H132544 0.990 -4.320 -0.275 + 8745TIP3 H232545 1.119 -4.268 -0.331 + 8746TIP3 OH232546 -0.123 -3.459 -0.091 + 8746TIP3 H132547 -0.143 -3.382 -0.149 + 8746TIP3 H232548 -0.188 -3.524 -0.122 + 8747TIP3 OH232549 1.203 -2.877 -0.466 + 8747TIP3 H132550 1.222 -2.782 -0.453 + 8747TIP3 H232551 1.291 -2.917 -0.449 + 8748TIP3 OH232552 -0.514 -3.196 0.782 + 8748TIP3 H132553 -0.559 -3.193 0.695 + 8748TIP3 H232554 -0.503 -3.292 0.796 + 8749TIP3 OH232555 -0.510 -2.905 0.474 + 8749TIP3 H132556 -0.417 -2.928 0.482 + 8749TIP3 H232557 -0.520 -2.837 0.542 + 8750TIP3 OH232558 1.328 -2.840 1.050 + 8750TIP3 H132559 1.317 -2.935 1.033 + 8750TIP3 H232560 1.237 -2.815 1.077 + 8751TIP3 OH232561 0.394 -2.920 0.932 + 8751TIP3 H132562 0.402 -2.837 0.984 + 8751TIP3 H232563 0.304 -2.948 0.955 + 8752TIP3 OH232564 -0.195 -2.622 0.094 + 8752TIP3 H132565 -0.188 -2.669 0.180 + 8752TIP3 H232566 -0.278 -2.659 0.061 + 8753TIP3 OH232567 0.754 -2.595 -0.309 + 8753TIP3 H132568 0.811 -2.640 -0.375 + 8753TIP3 H232569 0.752 -2.662 -0.241 + 8754TIP3 OH232570 1.008 -3.709 1.091 + 8754TIP3 H132571 0.957 -3.668 1.020 + 8754TIP3 H232572 1.015 -3.801 1.061 + 8755TIP3 OH232573 -0.296 -3.041 0.905 + 8755TIP3 H132574 -0.270 -3.088 0.987 + 8755TIP3 H232575 -0.370 -3.095 0.872 + 8756TIP3 OH232576 0.029 -4.220 0.494 + 8756TIP3 H132577 -0.056 -4.246 0.457 + 8756TIP3 H232578 0.007 -4.133 0.532 + 8757TIP3 OH232579 0.479 -4.266 0.852 + 8757TIP3 H132580 0.500 -4.309 0.936 + 8757TIP3 H232581 0.383 -4.275 0.848 + 8758TIP3 OH232582 0.779 -3.864 0.897 + 8758TIP3 H132583 0.719 -3.874 0.974 + 8758TIP3 H232584 0.773 -3.768 0.878 + 8759TIP3 OH232585 0.879 -3.360 -0.475 + 8759TIP3 H132586 0.857 -3.378 -0.568 + 8759TIP3 H232587 0.973 -3.336 -0.483 + 8760TIP3 OH232588 0.433 -3.998 -0.406 + 8760TIP3 H132589 0.383 -4.006 -0.324 + 8760TIP3 H232590 0.384 -4.059 -0.465 + 8761TIP3 OH232591 0.007 -3.716 0.624 + 8761TIP3 H132592 -0.057 -3.703 0.696 + 8761TIP3 H232593 0.015 -3.625 0.587 + 8762TIP3 OH232594 0.009 -3.703 0.111 + 8762TIP3 H132595 -0.086 -3.720 0.096 + 8762TIP3 H232596 0.046 -3.730 0.025 + 8763TIP3 OH232597 0.544 -3.663 -0.005 + 8763TIP3 H132598 0.499 -3.588 -0.047 + 8763TIP3 H232599 0.599 -3.697 -0.077 + 8764TIP3 OH232600 0.485 -3.632 1.123 + 8764TIP3 H132601 0.433 -3.706 1.160 + 8764TIP3 H232602 0.571 -3.644 1.166 + 8765TIP3 OH232603 0.654 -3.703 0.254 + 8765TIP3 H132604 0.613 -3.652 0.181 + 8765TIP3 H232605 0.665 -3.788 0.206 + 8766TIP3 OH232606 -0.252 -3.698 0.805 + 8766TIP3 H132607 -0.227 -3.667 0.892 + 8766TIP3 H232608 -0.293 -3.784 0.826 + 8767TIP3 OH232609 0.081 -3.945 -0.537 + 8767TIP3 H132610 0.050 -3.979 -0.451 + 8767TIP3 H232611 -0.002 -3.930 -0.586 + 8768TIP3 OH232612 -0.577 -3.965 0.173 + 8768TIP3 H132613 -0.519 -3.954 0.250 + 8768TIP3 H232614 -0.516 -3.989 0.102 + 8769TIP3 OH232615 -0.416 -3.911 -0.258 + 8769TIP3 H132616 -0.360 -3.860 -0.320 + 8769TIP3 H232617 -0.486 -3.845 -0.240 + 8770TIP3 OH232618 0.563 -3.544 0.714 + 8770TIP3 H132619 0.604 -3.616 0.661 + 8770TIP3 H232620 0.526 -3.592 0.789 + 8771TIP3 OH232621 -0.266 -3.830 0.088 + 8771TIP3 H132622 -0.342 -3.798 0.035 + 8771TIP3 H232623 -0.234 -3.907 0.039 + 8772TIP3 OH232624 0.111 -3.792 -0.155 + 8772TIP3 H132625 0.206 -3.792 -0.135 + 8772TIP3 H232626 0.099 -3.719 -0.218 + 8773TIP3 OH232627 0.711 -4.038 0.509 + 8773TIP3 H132628 0.650 -4.036 0.586 + 8773TIP3 H232629 0.644 -4.060 0.440 + 8774TIP3 OH232630 -0.055 -3.673 -0.372 + 8774TIP3 H132631 -0.111 -3.696 -0.447 + 8774TIP3 H232632 0.029 -3.652 -0.416 + 8775TIP3 OH232633 1.018 -2.452 1.182 + 8775TIP3 H132634 1.041 -2.412 1.096 + 8775TIP3 H232635 1.092 -2.421 1.237 + 8776TIP3 OH232636 -0.190 -3.198 1.124 + 8776TIP3 H132637 -0.122 -3.186 1.194 + 8776TIP3 H232638 -0.270 -3.192 1.180 + 8777TIP3 OH232639 0.386 -3.696 0.400 + 8777TIP3 H132640 0.438 -3.747 0.336 + 8777TIP3 H232641 0.367 -3.764 0.468 + 8778TIP3 OH232642 -0.102 -4.063 0.019 + 8778TIP3 H132643 -0.144 -4.150 0.023 + 8778TIP3 H232644 -0.020 -4.078 -0.030 + 8779TIP3 OH232645 0.276 -3.853 0.628 + 8779TIP3 H132646 0.204 -3.789 0.618 + 8779TIP3 H232647 0.326 -3.819 0.705 + 8780TIP3 OH232648 0.297 -3.213 -0.187 + 8780TIP3 H132649 0.221 -3.262 -0.225 + 8780TIP3 H232650 0.274 -3.209 -0.092 + 8781TIP3 OH232651 1.015 -3.292 0.686 + 8781TIP3 H132652 1.065 -3.242 0.618 + 8781TIP3 H232653 0.930 -3.308 0.640 + 8782TIP3 OH232654 0.701 -3.925 -0.429 + 8782TIP3 H132655 0.604 -3.937 -0.417 + 8782TIP3 H232656 0.724 -3.866 -0.354 + 8783TIP3 OH232657 0.458 -3.208 0.943 + 8783TIP3 H132658 0.428 -3.239 1.029 + 8783TIP3 H232659 0.428 -3.115 0.942 + 8784TIP3 OH232660 0.772 -3.749 -0.209 + 8784TIP3 H132661 0.858 -3.761 -0.165 + 8784TIP3 H232662 0.780 -3.658 -0.244 + 8785TIP3 OH232663 -0.190 -3.270 0.394 + 8785TIP3 H132664 -0.138 -3.280 0.313 + 8785TIP3 H232665 -0.182 -3.358 0.435 + 8786TIP3 OH232666 0.533 -3.073 -0.297 + 8786TIP3 H132667 0.507 -2.989 -0.254 + 8786TIP3 H232668 0.460 -3.132 -0.270 + 8787TIP3 OH232669 -0.468 -3.444 0.920 + 8787TIP3 H132670 -0.451 -3.490 1.005 + 8787TIP3 H232671 -0.527 -3.505 0.873 + 8788TIP3 OH232672 0.230 -3.495 1.119 + 8788TIP3 H132673 0.194 -3.517 1.031 + 8788TIP3 H232674 0.324 -3.519 1.107 + 8789TIP3 OH232675 0.685 -2.951 0.891 + 8789TIP3 H132676 0.589 -2.940 0.885 + 8789TIP3 H232677 0.702 -2.922 0.982 + 8790TIP3 OH232678 1.238 -3.746 -0.233 + 8790TIP3 H132679 1.181 -3.764 -0.310 + 8790TIP3 H232680 1.249 -3.650 -0.246 + 8791TIP3 OH232681 1.282 -3.141 1.048 + 8791TIP3 H132682 1.188 -3.118 1.030 + 8791TIP3 H232683 1.315 -3.158 0.958 + 8792TIP3 OH232684 1.058 -2.883 -0.219 + 8792TIP3 H132685 1.038 -2.965 -0.173 + 8792TIP3 H232686 1.107 -2.913 -0.297 + 8793TIP3 OH232687 0.783 -3.350 0.515 + 8793TIP3 H132688 0.689 -3.364 0.491 + 8793TIP3 H232689 0.825 -3.423 0.465 + 8794TIP3 OH232690 0.045 -2.941 0.115 + 8794TIP3 H132691 0.086 -2.854 0.105 + 8794TIP3 H232692 -0.047 -2.923 0.094 + 8795TIP3 OH232693 -0.356 -3.463 -0.418 + 8795TIP3 H132694 -0.299 -3.394 -0.381 + 8795TIP3 H232695 -0.443 -3.434 -0.388 + 8796TIP3 OH232696 0.228 -3.171 0.083 + 8796TIP3 H132697 0.193 -3.081 0.095 + 8796TIP3 H232698 0.158 -3.224 0.124 + 8797TIP3 OH232699 0.248 -2.746 0.713 + 8797TIP3 H132700 0.301 -2.667 0.692 + 8797TIP3 H232701 0.307 -2.791 0.775 + 8798TIP3 OH232702 0.096 -2.632 0.040 + 8798TIP3 H132703 -0.001 -2.636 0.048 + 8798TIP3 H232704 0.119 -2.562 0.101 + 8799TIP3 OH232705 0.586 -3.172 0.674 + 8799TIP3 H132706 0.555 -3.198 0.762 + 8799TIP3 H232707 0.658 -3.235 0.658 + 8800TIP3 OH232708 0.805 -3.036 -0.434 + 8800TIP3 H132709 0.845 -3.086 -0.360 + 8800TIP3 H232710 0.711 -3.054 -0.414 + 8801TIP3 OH232711 0.883 -2.714 0.909 + 8801TIP3 H132712 0.799 -2.750 0.878 + 8801TIP3 H232713 0.891 -2.632 0.857 + 8802TIP3 OH232714 1.278 -2.600 -0.390 + 8802TIP3 H132715 1.349 -2.534 -0.398 + 8802TIP3 H232716 1.201 -2.540 -0.384 + 8803TIP3 OH232717 -0.334 -3.961 0.879 + 8803TIP3 H132718 -0.426 -3.941 0.848 + 8803TIP3 H232719 -0.351 -4.048 0.922 + 8804TIP3 OH232720 0.900 -3.177 -0.194 + 8804TIP3 H132721 0.871 -3.252 -0.139 + 8804TIP3 H232722 0.997 -3.184 -0.188 + 8805TIP3 OH232723 -0.357 -2.802 0.720 + 8805TIP3 H132724 -0.329 -2.893 0.738 + 8805TIP3 H232725 -0.338 -2.760 0.804 + 8806TIP3 OH232726 0.230 -2.936 -0.576 + 8806TIP3 H132727 0.256 -3.016 -0.627 + 8806TIP3 H232728 0.184 -2.976 -0.500 + 8807TIP3 OH232729 0.121 -2.985 -0.311 + 8807TIP3 H132730 0.160 -3.039 -0.241 + 8807TIP3 H232731 0.125 -2.895 -0.275 + 8808TIP3 OH232732 -0.203 -3.240 -0.264 + 8808TIP3 H132733 -0.280 -3.203 -0.216 + 8808TIP3 H232734 -0.164 -3.158 -0.300 + 8809TIP3 OH232735 0.557 -4.007 0.744 + 8809TIP3 H132736 0.621 -3.981 0.812 + 8809TIP3 H232737 0.521 -4.091 0.778 + 8810TIP3 OH232738 0.664 -4.071 -0.146 + 8810TIP3 H132739 0.630 -4.009 -0.211 + 8810TIP3 H232740 0.641 -4.026 -0.063 + 8811TIP3 OH232741 0.408 -2.803 -0.234 + 8811TIP3 H132742 0.315 -2.774 -0.233 + 8811TIP3 H232743 0.435 -2.781 -0.324 + 8812TIP3 OH232744 0.400 -3.761 0.873 + 8812TIP3 H132745 0.411 -3.709 0.954 + 8812TIP3 H232746 0.460 -3.835 0.888 + 8813TIP3 OH232747 0.134 -2.716 -0.241 + 8813TIP3 H132748 0.110 -2.644 -0.303 + 8813TIP3 H232749 0.109 -2.676 -0.156 + 8814TIP3 OH232750 0.021 -4.053 -0.282 + 8814TIP3 H132751 0.023 -3.968 -0.234 + 8814TIP3 H232752 0.107 -4.090 -0.255 + 8815TIP3 OH232753 1.040 -3.963 0.953 + 8815TIP3 H132754 0.943 -3.952 0.943 + 8815TIP3 H232755 1.061 -3.987 0.862 + 8816TIP3 OH232756 0.880 -3.573 0.364 + 8816TIP3 H132757 0.799 -3.616 0.330 + 8816TIP3 H232758 0.927 -3.648 0.408 + 8817TIP3 OH232759 -0.162 -2.972 -0.386 + 8817TIP3 H132760 -0.100 -2.903 -0.358 + 8817TIP3 H232761 -0.109 -3.016 -0.454 + 8818TIP3 OH232762 -0.348 -3.745 -0.480 + 8818TIP3 H132763 -0.333 -3.651 -0.457 + 8818TIP3 H232764 -0.436 -3.741 -0.520 + 8819TIP3 OH232765 -0.338 -4.244 0.417 + 8819TIP3 H132766 -0.297 -4.241 0.329 + 8819TIP3 H232767 -0.311 -4.333 0.444 + 8820TIP3 OH232768 -0.363 -2.875 0.022 + 8820TIP3 H132769 -0.445 -2.829 0.040 + 8820TIP3 H232770 -0.333 -2.831 -0.059 + 8821TIP3 OH232771 -0.421 -2.599 1.140 + 8821TIP3 H132772 -0.370 -2.625 1.219 + 8821TIP3 H232773 -0.465 -2.682 1.115 + 8822TIP3 OH232774 0.048 -2.692 1.324 + 8822TIP3 H132775 0.115 -2.760 1.340 + 8822TIP3 H232776 0.023 -2.714 1.232 + 8823TIP3 OH232777 0.450 -2.769 -0.515 + 8823TIP3 H132778 0.371 -2.824 -0.536 + 8823TIP3 H232779 0.519 -2.818 -0.563 + 8824TIP3 OH232780 0.694 -2.870 1.178 + 8824TIP3 H132781 0.652 -2.948 1.218 + 8824TIP3 H232782 0.759 -2.843 1.244 + 8825TIP3 OH232783 0.906 -2.764 -0.507 + 8825TIP3 H132784 0.919 -2.851 -0.464 + 8825TIP3 H232785 0.983 -2.761 -0.568 + 8826TIP3 OH232786 -0.432 -3.238 1.256 + 8826TIP3 H132787 -0.421 -3.326 1.216 + 8826TIP3 H232788 -0.507 -3.203 1.204 + 8827TIP3 OH232789 -0.008 -3.194 -0.544 + 8827TIP3 H132790 0.009 -3.251 -0.467 + 8827TIP3 H232791 0.079 -3.197 -0.589 + 8828TIP3 OH232792 0.233 -3.216 1.189 + 8828TIP3 H132793 0.202 -3.181 1.104 + 8828TIP3 H232794 0.239 -3.313 1.172 + 8829TIP3 OH232795 0.518 -3.060 -0.583 + 8829TIP3 H132796 0.509 -3.065 -0.486 + 8829TIP3 H232797 0.512 -3.156 -0.605 + 8830TIP3 OH232798 0.770 -3.254 0.928 + 8830TIP3 H132799 0.847 -3.198 0.910 + 8830TIP3 H232800 0.699 -3.188 0.927 + 8831TIP3 OH232801 -0.345 -3.526 1.171 + 8831TIP3 H132802 -0.268 -3.585 1.174 + 8831TIP3 H232803 -0.349 -3.498 1.264 + 8832TIP3 OH232804 0.103 -3.386 -0.308 + 8832TIP3 H132805 0.038 -3.434 -0.255 + 8832TIP3 H232806 0.130 -3.454 -0.373 + 8833TIP3 OH232807 0.021 -3.608 0.918 + 8833TIP3 H132808 -0.034 -3.529 0.933 + 8833TIP3 H232809 0.084 -3.575 0.852 + 8834TIP3 OH232810 0.195 -3.585 -0.484 + 8834TIP3 H132811 0.191 -3.573 -0.581 + 8834TIP3 H232812 0.291 -3.587 -0.470 + 8835TIP3 OH232813 0.553 -3.338 1.272 + 8835TIP3 H132814 0.642 -3.356 1.240 + 8835TIP3 H232815 0.528 -3.423 1.310 + 8836TIP3 OH232816 1.147 -3.331 -0.552 + 8836TIP3 H132817 1.135 -3.373 -0.639 + 8836TIP3 H232818 1.136 -3.237 -0.576 + 8837TIP3 OH232819 0.080 -3.879 1.026 + 8837TIP3 H132820 0.089 -3.943 0.953 + 8837TIP3 H232821 0.061 -3.797 0.977 + 8838TIP3 OH232822 0.119 -4.039 0.767 + 8838TIP3 H132823 0.172 -3.981 0.709 + 8838TIP3 H232824 0.028 -4.025 0.732 + 8839TIP3 OH232825 0.271 -3.487 0.816 + 8839TIP3 H132826 0.353 -3.494 0.765 + 8839TIP3 H232827 0.237 -3.400 0.785 + 8840TIP3 OH232828 0.726 -3.693 1.293 + 8840TIP3 H132829 0.749 -3.787 1.307 + 8840TIP3 H232830 0.814 -3.653 1.288 + 8841TIP3 OH232831 0.824 -3.415 1.142 + 8841TIP3 H132832 0.789 -3.354 1.074 + 8841TIP3 H232833 0.914 -3.430 1.105 + 8842TIP3 OH232834 -0.097 -3.698 1.214 + 8842TIP3 H132835 -0.149 -3.780 1.208 + 8842TIP3 H232836 -0.018 -3.721 1.163 + 8843TIP3 OH232837 0.167 -4.278 0.885 + 8843TIP3 H132838 0.180 -4.186 0.854 + 8843TIP3 H232839 0.072 -4.285 0.868 + 8844TIP3 OH232840 0.315 -3.846 1.186 + 8844TIP3 H132841 0.281 -3.870 1.274 + 8844TIP3 H232842 0.235 -3.862 1.133 + 8845TIP3 OH232843 0.574 -3.945 1.084 + 8845TIP3 H132844 0.485 -3.930 1.121 + 8845TIP3 H232845 0.610 -4.010 1.147 + 8846TIP3 OH232846 0.745 -4.137 1.252 + 8846TIP3 H132847 0.732 -4.224 1.291 + 8846TIP3 H232848 0.732 -4.077 1.328 + 8847TIP3 OH232849 -0.216 -3.961 1.197 + 8847TIP3 H132850 -0.245 -4.019 1.124 + 8847TIP3 H232851 -0.266 -3.997 1.272 + 8848TIP3 OH232852 0.276 -4.148 1.299 + 8848TIP3 H132853 0.254 -4.228 1.250 + 8848TIP3 H232854 0.192 -4.098 1.300 + 8849TIP3 OH232855 0.167 -2.443 -0.366 + 8849TIP3 H132856 0.263 -2.445 -0.369 + 8849TIP3 H232857 0.146 -2.420 -0.458 + 8850TIP3 OH232858 -0.447 -3.023 -0.412 + 8850TIP3 H132859 -0.356 -2.986 -0.414 + 8850TIP3 H232860 -0.443 -3.087 -0.485 + 8851TIP3 OH232861 -0.560 -2.513 0.025 + 8851TIP3 H132862 -0.652 -2.531 -0.000 + 8851TIP3 H232863 -0.550 -2.572 0.101 + 8852TIP3 OH232864 -0.497 -2.693 0.249 + 8852TIP3 H132865 -0.528 -2.780 0.277 + 8852TIP3 H232866 -0.474 -2.655 0.335 + 8853TIP3 OH232867 1.244 -2.617 0.837 + 8853TIP3 H132868 1.194 -2.688 0.795 + 8853TIP3 H232869 1.303 -2.667 0.895 + 8854TIP3 OH232870 1.046 -3.086 1.270 + 8854TIP3 H132871 0.956 -3.077 1.307 + 8854TIP3 H232872 1.090 -3.004 1.298 + 8855TIP3 OH232873 1.184 -3.194 -0.157 + 8855TIP3 H132874 1.275 -3.162 -0.143 + 8855TIP3 H232875 1.177 -3.259 -0.084 + 8856TIP3 OH232876 1.230 -3.397 0.040 + 8856TIP3 H132877 1.164 -3.455 0.082 + 8856TIP3 H232878 1.299 -3.388 0.109 + 8857TIP3 OH232879 1.199 -3.147 0.537 + 8857TIP3 H132880 1.259 -3.200 0.482 + 8857TIP3 H232881 1.221 -3.057 0.510 + 8858TIP3 OH232882 1.071 -2.845 0.747 + 8858TIP3 H132883 1.003 -2.810 0.808 + 8858TIP3 H232884 1.019 -2.901 0.687 + 8859TIP3 OH232885 1.257 -3.454 -0.302 + 8859TIP3 H132886 1.206 -3.426 -0.381 + 8859TIP3 H232887 1.243 -3.378 -0.244 + 8860TIP3 OH232888 1.087 -3.700 -0.477 + 8860TIP3 H132889 1.110 -3.638 -0.548 + 8860TIP3 H232890 1.059 -3.779 -0.526 + 8861TIP3 OH232891 1.029 -3.585 0.123 + 8861TIP3 H132892 1.016 -3.679 0.101 + 8861TIP3 H232893 0.985 -3.578 0.210 + 8862TIP3 OH232894 -0.491 -3.368 0.491 + 8862TIP3 H132895 -0.467 -3.359 0.397 + 8862TIP3 H232896 -0.403 -3.386 0.530 + 8863TIP3 OH232897 1.086 -3.392 1.035 + 8863TIP3 H132898 1.159 -3.455 1.052 + 8863TIP3 H232899 1.133 -3.309 1.019 + 8864TIP3 OH232900 1.240 -3.583 1.158 + 8864TIP3 H132901 1.161 -3.637 1.134 + 8864TIP3 H232902 1.310 -3.651 1.156 + 8865TIP3 OH232903 1.026 -3.970 -0.561 + 8865TIP3 H132904 1.084 -4.012 -0.495 + 8865TIP3 H232905 0.943 -4.019 -0.551 + 8866TIP3 OH232906 1.011 -3.826 -0.058 + 8866TIP3 H132907 1.025 -3.923 -0.054 + 8866TIP3 H232908 1.092 -3.798 -0.103 + 8867TIP3 OH232909 1.033 -3.776 0.479 + 8867TIP3 H132910 1.131 -3.767 0.477 + 8867TIP3 H232911 1.019 -3.775 0.575 + 8868TIP3 OH232912 1.048 -3.707 0.766 + 8868TIP3 H132913 0.964 -3.664 0.791 + 8868TIP3 H232914 1.104 -3.629 0.743 + 8869TIP3 OH232915 -0.505 -3.837 1.148 + 8869TIP3 H132916 -0.414 -3.858 1.123 + 8869TIP3 H232917 -0.549 -3.923 1.140 + 8870TIP3 OH232918 1.263 -4.278 1.342 + 8870TIP3 H132919 1.318 -4.354 1.320 + 8870TIP3 H232920 1.267 -4.218 1.264 + 8871TIP3 OH232921 1.038 -4.098 -0.052 + 8871TIP3 H132922 1.060 -4.150 0.026 + 8871TIP3 H232923 0.978 -4.158 -0.100 + 8872TIP3 OH232924 -0.429 -3.989 0.414 + 8872TIP3 H132925 -0.399 -4.082 0.424 + 8872TIP3 H232926 -0.350 -3.940 0.443 + 8873TIP3 OH232927 -0.569 -3.728 0.515 + 8873TIP3 H132928 -0.510 -3.733 0.439 + 8873TIP3 H232929 -0.533 -3.651 0.562 + 8874TIP3 OH232930 1.244 -4.111 1.127 + 8874TIP3 H132931 1.159 -4.064 1.134 + 8874TIP3 H232932 1.235 -4.147 1.036 + 8875TIP3 OH232933 1.251 -4.059 -0.389 + 8875TIP3 H132934 1.270 -4.143 -0.436 + 8875TIP3 H232935 1.337 -4.014 -0.390 + 8876TIP3 OH232936 -0.515 -4.107 -0.085 + 8876TIP3 H132937 -0.610 -4.091 -0.098 + 8876TIP3 H232938 -0.474 -4.035 -0.138 + 8877TIP3 OH232939 0.929 -2.562 0.105 + 8877TIP3 H132940 0.993 -2.593 0.038 + 8877TIP3 H232941 0.985 -2.510 0.164 + 8878TIP3 OH232942 -0.542 -4.127 0.776 + 8878TIP3 H132943 -0.535 -4.221 0.799 + 8878TIP3 H232944 -0.557 -4.131 0.681 + 8879TIP3 OH232945 -0.317 -2.907 1.205 + 8879TIP3 H132946 -0.388 -2.896 1.141 + 8879TIP3 H232947 -0.361 -2.893 1.290 + 8880TIP3 OH232948 -0.031 -2.796 0.769 + 8880TIP3 H132949 -0.062 -2.709 0.740 + 8880TIP3 H232950 0.064 -2.786 0.751 + 8881TIP3 OH232951 0.407 -2.676 1.076 + 8881TIP3 H132952 0.437 -2.685 1.168 + 8881TIP3 H232953 0.481 -2.622 1.039 + 8882TIP3 OH232954 0.621 -2.537 0.995 + 8882TIP3 H132955 0.704 -2.567 0.958 + 8882TIP3 H232956 0.649 -2.464 1.051 + 8883TIP3 OH232957 1.106 -4.276 0.918 + 8883TIP3 H132958 1.056 -4.215 0.861 + 8883TIP3 H232959 1.130 -4.343 0.851 + 8884TIP3 OH232960 -0.289 -2.500 0.806 + 8884TIP3 H132961 -0.354 -2.445 0.757 + 8884TIP3 H232962 -0.327 -2.496 0.895 + 8885TIP3 OH232963 -0.029 -2.513 0.678 + 8885TIP3 H132964 -0.113 -2.501 0.725 + 8885TIP3 H232965 -0.041 -2.454 0.602 + 8886TIP3 OH232966 0.427 -2.513 0.627 + 8886TIP3 H132967 0.392 -2.462 0.552 + 8886TIP3 H232968 0.442 -2.443 0.692 + 8887TIP3 OH232969 0.667 -2.643 0.698 + 8887TIP3 H132970 0.576 -2.610 0.682 + 8887TIP3 H232971 0.712 -2.558 0.710 + 8888TIP3 OH232972 0.934 -2.501 0.703 + 8888TIP3 H132973 0.904 -2.408 0.714 + 8888TIP3 H232974 0.951 -2.499 0.608 + 8889TIP3 OH232975 -0.326 -2.618 0.501 + 8889TIP3 H132976 -0.336 -2.669 0.584 + 8889TIP3 H232977 -0.257 -2.670 0.455 + 8890TIP3 OH232978 -0.132 -2.750 0.342 + 8890TIP3 H132979 -0.151 -2.842 0.370 + 8890TIP3 H232980 -0.042 -2.736 0.378 + 8891TIP3 OH232981 0.140 -2.704 0.433 + 8891TIP3 H132982 0.158 -2.798 0.414 + 8891TIP3 H232983 0.152 -2.703 0.529 + 8892TIP3 OH232984 0.492 -4.115 0.367 + 8892TIP3 H132985 0.402 -4.149 0.369 + 8892TIP3 H232986 0.521 -4.131 0.276 + 8893TIP3 OH232987 1.002 -4.337 0.402 + 8893TIP3 H132988 1.064 -4.290 0.343 + 8893TIP3 H232989 0.918 -4.296 0.380 + 8894TIP3 OH232990 1.198 -4.226 0.191 + 8894TIP3 H132991 1.247 -4.245 0.110 + 8894TIP3 H232992 1.213 -4.130 0.201 + 8895TIP3 OH232993 -0.292 -4.285 0.091 + 8895TIP3 H132994 -0.384 -4.302 0.072 + 8895TIP3 H232995 -0.262 -4.369 0.129 + 8896TIP3 OH232996 -0.433 -4.290 -0.284 + 8896TIP3 H132997 -0.385 -4.240 -0.353 + 8896TIP3 H232998 -0.470 -4.217 -0.231 + 8897TIP3 OH232999 0.204 -4.294 0.122 + 8897TIP3 H133000 0.228 -4.205 0.085 + 8897TIP3 H233001 0.133 -4.267 0.182 + 8898TIP3 OH233002 0.664 -4.304 0.221 + 8898TIP3 H133003 0.730 -4.259 0.165 + 8898TIP3 H233004 0.719 -4.357 0.279 + 8899TIP3 OH233005 0.834 -4.282 -0.164 + 8899TIP3 H133006 0.766 -4.210 -0.167 + 8899TIP3 H233007 0.781 -4.360 -0.145 + 8900TIP3 OH233008 -0.426 -2.698 -0.198 + 8900TIP3 H133009 -0.469 -2.703 -0.284 + 8900TIP3 H233010 -0.414 -2.602 -0.193 + 8901TIP3 OH233011 -0.231 -4.129 -0.429 + 8901TIP3 H133012 -0.163 -4.157 -0.492 + 8901TIP3 H233013 -0.180 -4.071 -0.370 + 8902TIP3 OH233014 0.492 -2.499 -0.339 + 8902TIP3 H133015 0.581 -2.519 -0.373 + 8902TIP3 H233016 0.441 -2.562 -0.392 + 8903TIP3 OH233017 1.130 -2.613 -0.106 + 8903TIP3 H133018 1.113 -2.696 -0.154 + 8903TIP3 H233019 1.127 -2.548 -0.178 + 8904TIP3 OH233020 -0.331 -4.178 1.041 + 8904TIP3 H133021 -0.375 -4.259 1.070 + 8904TIP3 H233022 -0.243 -4.214 1.026 + 8905TIP3 OH233023 -0.037 -4.279 1.304 + 8905TIP3 H133024 0.050 -4.305 1.266 + 8905TIP3 H233025 -0.061 -4.358 1.353 + 8906TIP3 OH233026 1.074 -2.735 1.130 + 8906TIP3 H133027 0.999 -2.751 1.069 + 8906TIP3 H233028 1.060 -2.640 1.150 + 8907TIP3 OH233029 2.497 -3.366 0.144 + 8907TIP3 H133030 2.496 -3.270 0.154 + 8907TIP3 H233031 2.420 -3.380 0.087 + 8908TIP3 OH233032 2.383 -3.422 0.451 + 8908TIP3 H133033 2.380 -3.479 0.530 + 8908TIP3 H233034 2.354 -3.484 0.382 + 8909TIP3 OH233035 1.628 -3.464 0.618 + 8909TIP3 H133036 1.628 -3.539 0.681 + 8909TIP3 H233037 1.700 -3.410 0.655 + 8910TIP3 OH233038 2.751 -3.150 0.283 + 8910TIP3 H133039 2.712 -3.220 0.338 + 8910TIP3 H233040 2.777 -3.085 0.350 + 8911TIP3 OH233041 1.692 -3.002 0.468 + 8911TIP3 H133042 1.673 -3.095 0.443 + 8911TIP3 H233043 1.787 -3.010 0.489 + 8912TIP3 OH233044 1.394 -3.661 0.007 + 8912TIP3 H133045 1.355 -3.573 0.015 + 8912TIP3 H233046 1.321 -3.711 -0.033 + 8913TIP3 OH233047 1.475 -3.413 0.194 + 8913TIP3 H133048 1.490 -3.498 0.241 + 8913TIP3 H233049 1.558 -3.404 0.145 + 8914TIP3 OH233050 2.457 -2.614 0.338 + 8914TIP3 H133051 2.516 -2.685 0.308 + 8914TIP3 H233052 2.428 -2.646 0.425 + 8915TIP3 OH233053 2.230 -3.172 0.508 + 8915TIP3 H133054 2.263 -3.243 0.450 + 8915TIP3 H233055 2.312 -3.156 0.559 + 8916TIP3 OH233056 3.086 -4.017 0.564 + 8916TIP3 H133057 3.120 -3.972 0.643 + 8916TIP3 H233058 3.151 -3.988 0.498 + 8917TIP3 OH233059 2.559 -3.740 0.560 + 8917TIP3 H133060 2.579 -3.836 0.561 + 8917TIP3 H233061 2.550 -3.724 0.465 + 8918TIP3 OH233062 1.854 -3.941 0.269 + 8918TIP3 H133063 1.872 -3.856 0.224 + 8918TIP3 H233064 1.823 -3.994 0.194 + 8919TIP3 OH233065 2.646 -3.922 0.102 + 8919TIP3 H133066 2.707 -3.964 0.166 + 8919TIP3 H233067 2.708 -3.877 0.043 + 8920TIP3 OH233068 1.526 -3.662 0.317 + 8920TIP3 H133069 1.587 -3.711 0.374 + 8920TIP3 H233070 1.534 -3.712 0.233 + 8921TIP3 OH233071 2.065 -3.525 0.263 + 8921TIP3 H133072 2.135 -3.580 0.302 + 8921TIP3 H233073 2.014 -3.592 0.213 + 8922TIP3 OH233074 3.181 -3.847 0.831 + 8922TIP3 H133075 3.105 -3.797 0.796 + 8922TIP3 H233076 3.141 -3.891 0.907 + 8923TIP3 OH233077 1.736 -4.056 0.684 + 8923TIP3 H133078 1.703 -4.001 0.612 + 8923TIP3 H233079 1.669 -4.036 0.753 + 8924TIP3 OH233080 2.487 -3.082 0.022 + 8924TIP3 H133081 2.456 -3.102 -0.066 + 8924TIP3 H233082 2.442 -2.997 0.041 + 8925TIP3 OH233083 2.031 -3.269 0.695 + 8925TIP3 H133084 1.957 -3.210 0.720 + 8925TIP3 H233085 2.093 -3.209 0.650 + 8926TIP3 OH233086 2.834 -4.014 0.305 + 8926TIP3 H133087 2.785 -4.060 0.373 + 8926TIP3 H233088 2.885 -3.950 0.357 + 8927TIP3 OH233089 1.698 -3.856 0.479 + 8927TIP3 H133090 1.761 -3.795 0.522 + 8927TIP3 H233091 1.754 -3.890 0.405 + 8928TIP3 OH233092 1.829 -3.083 0.767 + 8928TIP3 H133093 1.827 -2.991 0.736 + 8928TIP3 H233094 1.743 -3.088 0.813 + 8929TIP3 OH233095 1.460 -3.111 -0.144 + 8929TIP3 H133096 1.442 -3.063 -0.228 + 8929TIP3 H233097 1.477 -3.039 -0.080 + 8930TIP3 OH233098 2.806 -2.967 0.534 + 8930TIP3 H133099 2.709 -2.956 0.535 + 8930TIP3 H233100 2.833 -2.881 0.496 + 8931TIP3 OH233101 2.849 -4.110 0.706 + 8931TIP3 H133102 2.768 -4.078 0.662 + 8931TIP3 H233103 2.915 -4.097 0.635 + 8932TIP3 OH233104 2.159 4.381 0.409 + 8932TIP3 H133105 2.155 4.285 0.417 + 8932TIP3 H233106 2.072 4.412 0.439 + 8933TIP3 OH233107 2.639 -2.776 0.194 + 8933TIP3 H133108 2.688 -2.852 0.157 + 8933TIP3 H233109 2.702 -2.703 0.177 + 8934TIP3 OH233110 2.784 -2.990 0.051 + 8934TIP3 H133111 2.728 -3.032 -0.016 + 8934TIP3 H233112 2.775 -3.053 0.125 + 8935TIP3 OH233113 2.938 -3.105 0.900 + 8935TIP3 H133114 2.924 -3.169 0.828 + 8935TIP3 H233115 2.946 -3.021 0.851 + 8936TIP3 OH233116 2.361 -3.416 -0.130 + 8936TIP3 H133117 2.295 -3.354 -0.166 + 8936TIP3 H233118 2.432 -3.409 -0.195 + 8937TIP3 OH233119 2.390 -3.596 -0.424 + 8937TIP3 H133120 2.459 -3.565 -0.363 + 8937TIP3 H233121 2.443 -3.653 -0.483 + 8938TIP3 OH233122 3.111 -3.487 0.695 + 8938TIP3 H133123 3.038 -3.423 0.702 + 8938TIP3 H233124 3.158 -3.453 0.616 + 8939TIP3 OH233125 2.713 -3.415 -0.022 + 8939TIP3 H133126 2.644 -3.392 0.045 + 8939TIP3 H233127 2.773 -3.470 0.031 + 8940TIP3 OH233128 2.697 -3.562 0.861 + 8940TIP3 H133129 2.702 -3.480 0.914 + 8940TIP3 H233130 2.632 -3.533 0.795 + 8941TIP3 OH233131 1.870 -3.338 0.156 + 8941TIP3 H133132 1.840 -3.380 0.073 + 8941TIP3 H233133 1.937 -3.401 0.188 + 8942TIP3 OH233134 2.006 -2.999 0.431 + 8942TIP3 H133135 1.997 -3.033 0.341 + 8942TIP3 H233136 2.087 -3.044 0.462 + 8943TIP3 OH233137 1.932 -3.458 0.506 + 8943TIP3 H133138 1.988 -3.453 0.425 + 8943TIP3 H233139 1.971 -3.389 0.563 + 8944TIP3 OH233140 2.528 -2.906 0.562 + 8944TIP3 H133141 2.527 -2.838 0.632 + 8944TIP3 H233142 2.503 -2.987 0.610 + 8945TIP3 OH233143 2.015 -3.025 0.989 + 8945TIP3 H133144 1.964 -2.957 1.036 + 8945TIP3 H233145 1.951 -3.051 0.919 + 8946TIP3 OH233146 2.609 -3.473 -0.276 + 8946TIP3 H133147 2.655 -3.443 -0.195 + 8946TIP3 H233148 2.658 -3.420 -0.345 + 8947TIP3 OH233149 1.709 -3.385 0.900 + 8947TIP3 H133150 1.714 -3.327 0.978 + 8947TIP3 H233151 1.613 -3.398 0.892 + 8948TIP3 OH233152 2.355 -2.810 0.081 + 8948TIP3 H133153 2.398 -2.777 0.160 + 8948TIP3 H233154 2.306 -2.732 0.049 + 8949TIP3 OH233155 1.826 -2.808 1.070 + 8949TIP3 H133156 1.815 -2.801 0.973 + 8949TIP3 H233157 1.737 -2.833 1.101 + 8950TIP3 OH233158 2.927 -4.321 -0.354 + 8950TIP3 H133159 2.885 -4.324 -0.268 + 8950TIP3 H233160 3.006 -4.269 -0.333 + 8951TIP3 OH233161 1.763 -3.463 -0.090 + 8951TIP3 H133162 1.745 -3.387 -0.148 + 8951TIP3 H233163 1.698 -3.527 -0.120 + 8952TIP3 OH233164 3.089 -2.884 -0.471 + 8952TIP3 H133165 3.104 -2.789 -0.450 + 8952TIP3 H233166 3.177 -2.922 -0.452 + 8953TIP3 OH233167 1.368 -3.197 0.781 + 8953TIP3 H133168 1.328 -3.201 0.693 + 8953TIP3 H233169 1.384 -3.291 0.800 + 8954TIP3 OH233170 1.369 -2.896 0.488 + 8954TIP3 H133171 1.455 -2.938 0.471 + 8954TIP3 H233172 1.391 -2.846 0.568 + 8955TIP3 OH233173 3.214 -2.841 1.052 + 8955TIP3 H133174 3.203 -2.936 1.032 + 8955TIP3 H233175 3.123 -2.818 1.080 + 8956TIP3 OH233176 2.280 -2.920 0.933 + 8956TIP3 H133177 2.287 -2.837 0.983 + 8956TIP3 H233178 2.189 -2.949 0.954 + 8957TIP3 OH233179 2.317 -2.540 -0.073 + 8957TIP3 H133180 2.309 -2.525 -0.169 + 8957TIP3 H233181 2.308 -2.451 -0.037 + 8958TIP3 OH233182 1.697 -2.638 0.084 + 8958TIP3 H133183 1.705 -2.665 0.177 + 8958TIP3 H233184 1.605 -2.661 0.064 + 8959TIP3 OH233185 2.640 -2.595 -0.353 + 8959TIP3 H133186 2.695 -2.662 -0.398 + 8959TIP3 H233187 2.632 -2.633 -0.263 + 8960TIP3 OH233188 2.578 -2.655 -0.073 + 8960TIP3 H133189 2.484 -2.633 -0.062 + 8960TIP3 H233190 2.587 -2.727 -0.008 + 8961TIP3 OH233191 2.895 -3.708 1.092 + 8961TIP3 H133192 2.843 -3.668 1.020 + 8961TIP3 H233193 2.901 -3.801 1.062 + 8962TIP3 OH233194 1.590 -3.042 0.908 + 8962TIP3 H133195 1.617 -3.090 0.989 + 8962TIP3 H233196 1.517 -3.097 0.873 + 8963TIP3 OH233197 1.911 -4.220 0.498 + 8963TIP3 H133198 1.829 -4.242 0.452 + 8963TIP3 H233199 1.887 -4.136 0.539 + 8964TIP3 OH233200 2.367 -4.262 0.855 + 8964TIP3 H133201 2.385 -4.309 0.937 + 8964TIP3 H233202 2.272 -4.278 0.845 + 8965TIP3 OH233203 2.664 -3.863 0.898 + 8965TIP3 H133204 2.604 -3.875 0.974 + 8965TIP3 H233205 2.657 -3.768 0.879 + 8966TIP3 OH233206 2.763 -3.365 -0.477 + 8966TIP3 H133207 2.743 -3.380 -0.571 + 8966TIP3 H233208 2.856 -3.336 -0.481 + 8967TIP3 OH233209 2.329 -3.994 -0.430 + 8967TIP3 H133210 2.274 -4.004 -0.350 + 8967TIP3 H233211 2.279 -4.054 -0.490 + 8968TIP3 OH233212 1.895 -3.716 0.624 + 8968TIP3 H133213 1.836 -3.703 0.700 + 8968TIP3 H233214 1.903 -3.625 0.588 + 8969TIP3 OH233215 1.889 -3.709 0.113 + 8969TIP3 H133216 1.794 -3.717 0.096 + 8969TIP3 H233217 1.925 -3.727 0.023 + 8970TIP3 OH233218 2.451 -3.652 -0.011 + 8970TIP3 H133219 2.410 -3.569 -0.044 + 8970TIP3 H233220 2.518 -3.667 -0.080 + 8971TIP3 OH233221 2.370 -3.632 1.123 + 8971TIP3 H133222 2.318 -3.706 1.160 + 8971TIP3 H233223 2.456 -3.644 1.166 + 8972TIP3 OH233224 2.536 -3.711 0.267 + 8972TIP3 H133225 2.507 -3.653 0.194 + 8972TIP3 H233226 2.557 -3.792 0.216 + 8973TIP3 OH233227 1.631 -3.696 0.806 + 8973TIP3 H133228 1.659 -3.669 0.894 + 8973TIP3 H233229 1.592 -3.784 0.825 + 8974TIP3 OH233230 1.968 -3.944 -0.536 + 8974TIP3 H133231 1.933 -3.979 -0.452 + 8974TIP3 H233232 1.888 -3.926 -0.587 + 8975TIP3 OH233233 1.311 -3.956 0.171 + 8975TIP3 H133234 1.369 -3.956 0.249 + 8975TIP3 H233235 1.367 -3.993 0.101 + 8976TIP3 OH233236 1.472 -3.911 -0.258 + 8976TIP3 H133237 1.525 -3.860 -0.322 + 8976TIP3 H233238 1.400 -3.847 -0.240 + 8977TIP3 OH233239 2.446 -3.543 0.713 + 8977TIP3 H133240 2.489 -3.616 0.663 + 8977TIP3 H233241 2.412 -3.591 0.790 + 8978TIP3 OH233242 2.167 -3.943 0.211 + 8978TIP3 H133243 2.073 -3.958 0.232 + 8978TIP3 H233244 2.209 -3.972 0.293 + 8979TIP3 OH233245 1.622 -3.827 0.082 + 8979TIP3 H133246 1.542 -3.798 0.036 + 8979TIP3 H233247 1.649 -3.908 0.035 + 8980TIP3 OH233248 1.986 -3.790 -0.148 + 8980TIP3 H133249 2.083 -3.783 -0.146 + 8980TIP3 H233250 1.960 -3.733 -0.223 + 8981TIP3 OH233251 2.601 -4.033 0.516 + 8981TIP3 H133252 2.537 -4.035 0.590 + 8981TIP3 H233253 2.543 -4.063 0.444 + 8982TIP3 OH233254 1.834 -3.673 -0.373 + 8982TIP3 H133255 1.774 -3.695 -0.446 + 8982TIP3 H233256 1.914 -3.648 -0.421 + 8983TIP3 OH233257 2.906 -2.458 1.182 + 8983TIP3 H133258 2.925 -2.412 1.099 + 8983TIP3 H233259 2.976 -2.425 1.241 + 8984TIP3 OH233260 1.697 -3.196 1.125 + 8984TIP3 H133261 1.765 -3.187 1.195 + 8984TIP3 H233262 1.616 -3.195 1.180 + 8985TIP3 OH233263 2.268 -3.694 0.398 + 8985TIP3 H133264 2.340 -3.738 0.349 + 8985TIP3 H233265 2.252 -3.757 0.471 + 8986TIP3 OH233266 1.781 -4.066 0.019 + 8986TIP3 H133267 1.736 -4.152 0.032 + 8986TIP3 H233268 1.866 -4.093 -0.018 + 8987TIP3 OH233269 2.164 -3.849 0.623 + 8987TIP3 H133270 2.089 -3.788 0.622 + 8987TIP3 H233271 2.214 -3.822 0.703 + 8988TIP3 OH233272 2.179 -3.210 -0.189 + 8988TIP3 H133273 2.103 -3.260 -0.225 + 8988TIP3 H233274 2.159 -3.205 -0.093 + 8989TIP3 OH233275 2.901 -3.294 0.685 + 8989TIP3 H133276 2.951 -3.239 0.620 + 8989TIP3 H233277 2.816 -3.305 0.639 + 8990TIP3 OH233278 2.596 -3.930 -0.428 + 8990TIP3 H133279 2.498 -3.938 -0.425 + 8990TIP3 H233280 2.615 -3.863 -0.360 + 8991TIP3 OH233281 2.344 -3.208 0.943 + 8991TIP3 H133282 2.313 -3.240 1.029 + 8991TIP3 H233283 2.313 -3.116 0.943 + 8992TIP3 OH233284 2.661 -3.750 -0.213 + 8992TIP3 H133285 2.748 -3.762 -0.170 + 8992TIP3 H233286 2.670 -3.659 -0.250 + 8993TIP3 OH233287 1.694 -3.270 0.393 + 8993TIP3 H133288 1.749 -3.281 0.313 + 8993TIP3 H233289 1.703 -3.357 0.436 + 8994TIP3 OH233290 2.419 -3.074 -0.295 + 8994TIP3 H133291 2.392 -2.987 -0.260 + 8994TIP3 H233292 2.342 -3.128 -0.269 + 8995TIP3 OH233293 1.417 -3.442 0.920 + 8995TIP3 H133294 1.435 -3.487 1.005 + 8995TIP3 H233295 1.359 -3.505 0.874 + 8996TIP3 OH233296 2.116 -3.493 1.118 + 8996TIP3 H133297 2.082 -3.517 1.030 + 8996TIP3 H233298 2.209 -3.520 1.108 + 8997TIP3 OH233299 2.570 -2.950 0.891 + 8997TIP3 H133300 2.474 -2.942 0.883 + 8997TIP3 H233301 2.585 -2.924 0.983 + 8998TIP3 OH233302 3.123 -3.746 -0.233 + 8998TIP3 H133303 3.066 -3.765 -0.310 + 8998TIP3 H233304 3.134 -3.649 -0.246 + 8999TIP3 OH233305 3.169 -3.139 1.047 + 8999TIP3 H133306 3.075 -3.119 1.028 + 8999TIP3 H233307 3.201 -3.159 0.957 + 9000TIP3 OH233308 2.943 -2.883 -0.222 + 9000TIP3 H133309 2.922 -2.962 -0.170 + 9000TIP3 H233310 2.995 -2.920 -0.296 + 9001TIP3 OH233311 2.667 -3.351 0.516 + 9001TIP3 H133312 2.574 -3.365 0.491 + 9001TIP3 H233313 2.711 -3.422 0.465 + 9002TIP3 OH233314 1.928 -2.940 0.122 + 9002TIP3 H133315 1.972 -2.854 0.108 + 9002TIP3 H233316 1.839 -2.919 0.094 + 9003TIP3 OH233317 1.531 -3.463 -0.419 + 9003TIP3 H133318 1.587 -3.394 -0.381 + 9003TIP3 H233319 1.442 -3.434 -0.388 + 9004TIP3 OH233320 2.114 -3.174 0.081 + 9004TIP3 H133321 2.086 -3.082 0.095 + 9004TIP3 H233322 2.041 -3.222 0.124 + 9005TIP3 OH233323 2.130 -2.747 0.717 + 9005TIP3 H133324 2.184 -2.672 0.686 + 9005TIP3 H233325 2.194 -2.795 0.773 + 9006TIP3 OH233326 1.974 -2.655 0.042 + 9006TIP3 H133327 1.879 -2.635 0.047 + 9006TIP3 H233328 2.013 -2.567 0.064 + 9007TIP3 OH233329 2.471 -3.172 0.673 + 9007TIP3 H133330 2.442 -3.200 0.762 + 9007TIP3 H233331 2.545 -3.233 0.656 + 9008TIP3 OH233332 2.688 -3.043 -0.435 + 9008TIP3 H133333 2.730 -3.087 -0.359 + 9008TIP3 H233334 2.595 -3.055 -0.410 + 9009TIP3 OH233335 2.767 -2.715 0.912 + 9009TIP3 H133336 2.690 -2.761 0.871 + 9009TIP3 H233337 2.774 -2.635 0.856 + 9010TIP3 OH233338 3.164 -2.615 -0.382 + 9010TIP3 H133339 3.230 -2.550 -0.408 + 9010TIP3 H233340 3.085 -2.558 -0.379 + 9011TIP3 OH233341 1.552 -3.961 0.878 + 9011TIP3 H133342 1.461 -3.943 0.847 + 9011TIP3 H233343 1.536 -4.047 0.922 + 9012TIP3 OH233344 2.784 -3.181 -0.197 + 9012TIP3 H133345 2.758 -3.252 -0.136 + 9012TIP3 H233346 2.881 -3.182 -0.187 + 9013TIP3 OH233347 1.521 -2.808 0.722 + 9013TIP3 H133348 1.563 -2.894 0.738 + 9013TIP3 H233349 1.547 -2.761 0.803 + 9014TIP3 OH233350 2.113 -2.936 -0.578 + 9014TIP3 H133351 2.141 -3.016 -0.626 + 9014TIP3 H233352 2.070 -2.975 -0.500 + 9015TIP3 OH233353 1.997 -2.985 -0.306 + 9015TIP3 H133354 2.049 -3.036 -0.242 + 9015TIP3 H233355 2.011 -2.893 -0.275 + 9016TIP3 OH233356 1.681 -3.241 -0.265 + 9016TIP3 H133357 1.608 -3.202 -0.214 + 9016TIP3 H233358 1.727 -3.161 -0.296 + 9017TIP3 OH233359 2.442 -4.007 0.745 + 9017TIP3 H133360 2.505 -3.981 0.813 + 9017TIP3 H233361 2.406 -4.092 0.779 + 9018TIP3 OH233362 2.522 -4.058 -0.141 + 9018TIP3 H133363 2.526 -3.997 -0.216 + 9018TIP3 H233364 2.556 -4.002 -0.069 + 9019TIP3 OH233365 2.290 -2.826 -0.244 + 9019TIP3 H133366 2.211 -2.773 -0.223 + 9019TIP3 H233367 2.328 -2.774 -0.317 + 9020TIP3 OH233368 2.256 -3.853 -0.041 + 9020TIP3 H133369 2.328 -3.788 -0.027 + 9020TIP3 H233370 2.225 -3.867 0.051 + 9021TIP3 OH233371 2.288 -3.761 0.871 + 9021TIP3 H133372 2.296 -3.710 0.953 + 9021TIP3 H233373 2.344 -3.837 0.889 + 9022TIP3 OH233374 2.327 -4.173 0.060 + 9022TIP3 H133375 2.292 -4.097 0.110 + 9022TIP3 H233376 2.381 -4.128 -0.008 + 9023TIP3 OH233377 2.011 -2.715 -0.243 + 9023TIP3 H133378 2.006 -2.634 -0.299 + 9023TIP3 H233379 1.996 -2.679 -0.154 + 9024TIP3 OH233380 1.880 -4.051 -0.291 + 9024TIP3 H133381 1.882 -3.969 -0.238 + 9024TIP3 H233382 1.968 -4.087 -0.269 + 9025TIP3 OH233383 2.926 -3.963 0.953 + 9025TIP3 H133384 2.829 -3.952 0.944 + 9025TIP3 H233385 2.945 -3.989 0.862 + 9026TIP3 OH233386 2.767 -3.574 0.363 + 9026TIP3 H133387 2.685 -3.619 0.336 + 9026TIP3 H233388 2.816 -3.646 0.409 + 9027TIP3 OH233389 1.723 -2.963 -0.389 + 9027TIP3 H133390 1.795 -2.909 -0.351 + 9027TIP3 H233391 1.773 -3.010 -0.457 + 9028TIP3 OH233392 1.538 -3.745 -0.479 + 9028TIP3 H133393 1.550 -3.651 -0.456 + 9028TIP3 H233394 1.451 -3.743 -0.522 + 9029TIP3 OH233395 2.870 -2.689 0.503 + 9029TIP3 H133396 2.849 -2.609 0.451 + 9029TIP3 H233397 2.963 -2.672 0.525 + 9030TIP3 OH233398 1.551 -4.242 0.418 + 9030TIP3 H133399 1.590 -4.241 0.330 + 9030TIP3 H233400 1.574 -4.333 0.444 + 9031TIP3 OH233401 1.513 -2.879 0.037 + 9031TIP3 H133402 1.432 -2.830 0.023 + 9031TIP3 H233403 1.569 -2.842 -0.032 + 9032TIP3 OH233404 1.459 -2.596 1.143 + 9032TIP3 H133405 1.515 -2.624 1.218 + 9032TIP3 H233406 1.419 -2.681 1.115 + 9033TIP3 OH233407 1.928 -2.694 1.323 + 9033TIP3 H133408 1.998 -2.757 1.342 + 9033TIP3 H233409 1.906 -2.717 1.231 + 9034TIP3 OH233410 2.335 -2.766 -0.528 + 9034TIP3 H133411 2.259 -2.827 -0.537 + 9034TIP3 H233412 2.405 -2.821 -0.567 + 9035TIP3 OH233413 2.578 -2.866 1.178 + 9035TIP3 H133414 2.537 -2.946 1.215 + 9035TIP3 H233415 2.645 -2.844 1.245 + 9036TIP3 OH233416 2.797 -2.775 -0.515 + 9036TIP3 H133417 2.814 -2.857 -0.467 + 9036TIP3 H233418 2.873 -2.770 -0.576 + 9037TIP3 OH233419 1.455 -3.236 1.255 + 9037TIP3 H133420 1.464 -3.326 1.220 + 9037TIP3 H233421 1.378 -3.204 1.203 + 9038TIP3 OH233422 1.876 -3.194 -0.544 + 9038TIP3 H133423 1.894 -3.252 -0.468 + 9038TIP3 H233424 1.963 -3.196 -0.589 + 9039TIP3 OH233425 2.119 -3.216 1.189 + 9039TIP3 H133426 2.088 -3.182 1.103 + 9039TIP3 H233427 2.125 -3.312 1.173 + 9040TIP3 OH233428 2.401 -3.061 -0.582 + 9040TIP3 H133429 2.395 -3.064 -0.485 + 9040TIP3 H233430 2.395 -3.157 -0.603 + 9041TIP3 OH233431 2.655 -3.254 0.929 + 9041TIP3 H133432 2.733 -3.200 0.907 + 9041TIP3 H233433 2.585 -3.188 0.926 + 9042TIP3 OH233434 1.541 -3.523 1.171 + 9042TIP3 H133435 1.616 -3.585 1.173 + 9042TIP3 H233436 1.537 -3.499 1.265 + 9043TIP3 OH233437 1.986 -3.385 -0.310 + 9043TIP3 H133438 1.925 -3.437 -0.255 + 9043TIP3 H233439 2.016 -3.453 -0.373 + 9044TIP3 OH233440 1.906 -3.609 0.915 + 9044TIP3 H133441 1.853 -3.530 0.935 + 9044TIP3 H233442 1.972 -3.573 0.852 + 9045TIP3 OH233443 2.080 -3.584 -0.484 + 9045TIP3 H133444 2.076 -3.575 -0.581 + 9045TIP3 H233445 2.176 -3.587 -0.469 + 9046TIP3 OH233446 2.438 -3.338 1.272 + 9046TIP3 H133447 2.528 -3.357 1.240 + 9046TIP3 H233448 2.412 -3.422 1.311 + 9047TIP3 OH233449 3.034 -3.332 -0.552 + 9047TIP3 H133450 3.021 -3.372 -0.639 + 9047TIP3 H233451 3.021 -3.237 -0.574 + 9048TIP3 OH233452 1.966 -3.879 1.026 + 9048TIP3 H133453 1.974 -3.944 0.954 + 9048TIP3 H233454 1.946 -3.797 0.977 + 9049TIP3 OH233455 2.004 -4.037 0.768 + 9049TIP3 H133456 2.057 -3.982 0.707 + 9049TIP3 H233457 1.913 -4.026 0.734 + 9050TIP3 OH233458 2.155 -3.487 0.815 + 9050TIP3 H133459 2.239 -3.495 0.766 + 9050TIP3 H233460 2.123 -3.400 0.784 + 9051TIP3 OH233461 2.612 -3.693 1.292 + 9051TIP3 H133462 2.632 -3.786 1.309 + 9051TIP3 H233463 2.701 -3.654 1.288 + 9052TIP3 OH233464 2.710 -3.415 1.142 + 9052TIP3 H133465 2.675 -3.354 1.074 + 9052TIP3 H233466 2.799 -3.430 1.105 + 9053TIP3 OH233467 1.787 -3.696 1.209 + 9053TIP3 H133468 1.736 -3.778 1.210 + 9053TIP3 H233469 1.868 -3.725 1.164 + 9054TIP3 OH233470 2.051 -4.277 0.890 + 9054TIP3 H133471 2.066 -4.187 0.855 + 9054TIP3 H233472 1.957 -4.287 0.868 + 9055TIP3 OH233473 2.200 -3.844 1.186 + 9055TIP3 H133474 2.169 -3.871 1.274 + 9055TIP3 H233475 2.119 -3.863 1.134 + 9056TIP3 OH233476 2.459 -3.944 1.084 + 9056TIP3 H133477 2.370 -3.930 1.121 + 9056TIP3 H233478 2.495 -4.010 1.147 + 9057TIP3 OH233479 2.635 -4.137 1.254 + 9057TIP3 H133480 2.616 -4.224 1.291 + 9057TIP3 H233481 2.617 -4.077 1.328 + 9058TIP3 OH233482 1.667 -3.960 1.196 + 9058TIP3 H133483 1.640 -4.020 1.125 + 9058TIP3 H233484 1.622 -3.998 1.274 + 9059TIP3 OH233485 2.163 -4.145 1.294 + 9059TIP3 H133486 2.140 -4.228 1.249 + 9059TIP3 H233487 2.078 -4.099 1.302 + 9060TIP3 OH233488 2.059 -2.466 -0.378 + 9060TIP3 H133489 2.152 -2.444 -0.360 + 9060TIP3 H233490 2.044 -2.410 -0.456 + 9061TIP3 OH233491 1.448 -3.022 -0.418 + 9061TIP3 H133492 1.544 -3.001 -0.408 + 9061TIP3 H233493 1.450 -3.097 -0.479 + 9062TIP3 OH233494 1.357 -2.496 0.052 + 9062TIP3 H133495 1.286 -2.527 -0.006 + 9062TIP3 H233496 1.360 -2.562 0.123 + 9063TIP3 OH233497 1.351 -2.701 0.277 + 9063TIP3 H133498 1.379 -2.794 0.273 + 9063TIP3 H233499 1.424 -2.664 0.331 + 9064TIP3 OH233500 3.142 -2.573 0.552 + 9064TIP3 H133501 3.158 -2.576 0.648 + 9064TIP3 H233502 3.227 -2.543 0.518 + 9065TIP3 OH233503 3.134 -2.628 0.840 + 9065TIP3 H133504 3.079 -2.700 0.803 + 9065TIP3 H233505 3.186 -2.677 0.905 + 9066TIP3 OH233506 2.931 -3.086 1.269 + 9066TIP3 H133507 2.842 -3.077 1.308 + 9066TIP3 H233508 2.976 -3.004 1.299 + 9067TIP3 OH233509 3.071 -3.195 -0.158 + 9067TIP3 H133510 3.161 -3.162 -0.142 + 9067TIP3 H233511 3.062 -3.258 -0.085 + 9068TIP3 OH233512 3.117 -3.398 0.039 + 9068TIP3 H133513 3.050 -3.455 0.082 + 9068TIP3 H233514 3.185 -3.387 0.108 + 9069TIP3 OH233515 3.091 -3.149 0.540 + 9069TIP3 H133516 3.150 -3.198 0.481 + 9069TIP3 H233517 3.100 -3.058 0.507 + 9070TIP3 OH233518 2.961 -2.857 0.762 + 9070TIP3 H133519 2.887 -2.816 0.811 + 9070TIP3 H233520 2.916 -2.892 0.683 + 9071TIP3 OH233521 3.143 -3.454 -0.303 + 9071TIP3 H133522 3.091 -3.425 -0.381 + 9071TIP3 H233523 3.129 -3.379 -0.243 + 9072TIP3 OH233524 2.971 -3.699 -0.477 + 9072TIP3 H133525 2.996 -3.638 -0.547 + 9072TIP3 H233526 2.945 -3.779 -0.527 + 9073TIP3 OH233527 2.912 -3.584 0.122 + 9073TIP3 H133528 2.903 -3.679 0.103 + 9073TIP3 H233529 2.872 -3.576 0.211 + 9074TIP3 OH233530 1.394 -3.361 0.492 + 9074TIP3 H133531 1.418 -3.359 0.398 + 9074TIP3 H233532 1.480 -3.384 0.532 + 9075TIP3 OH233533 2.971 -3.393 1.037 + 9075TIP3 H133534 3.045 -3.454 1.052 + 9075TIP3 H233535 3.016 -3.310 1.015 + 9076TIP3 OH233536 3.127 -3.584 1.158 + 9076TIP3 H133537 3.047 -3.636 1.134 + 9076TIP3 H233538 3.196 -3.653 1.155 + 9077TIP3 OH233539 2.912 -3.969 -0.561 + 9077TIP3 H133540 2.971 -4.012 -0.496 + 9077TIP3 H233541 2.829 -4.018 -0.550 + 9078TIP3 OH233542 2.894 -3.827 -0.059 + 9078TIP3 H133543 2.911 -3.924 -0.054 + 9078TIP3 H233544 2.976 -3.797 -0.102 + 9079TIP3 OH233545 2.919 -3.774 0.479 + 9079TIP3 H133546 3.017 -3.768 0.477 + 9079TIP3 H233547 2.905 -3.776 0.575 + 9080TIP3 OH233548 2.934 -3.706 0.766 + 9080TIP3 H133549 2.850 -3.665 0.791 + 9080TIP3 H233550 2.989 -3.629 0.743 + 9081TIP3 OH233551 1.380 -3.836 1.144 + 9081TIP3 H133552 1.472 -3.858 1.127 + 9081TIP3 H233553 1.337 -3.923 1.141 + 9082TIP3 OH233554 3.152 -4.275 1.343 + 9082TIP3 H133555 3.198 -4.356 1.319 + 9082TIP3 H233556 3.152 -4.218 1.263 + 9083TIP3 OH233557 2.923 -4.099 -0.051 + 9083TIP3 H133558 2.947 -4.150 0.027 + 9083TIP3 H233559 2.861 -4.160 -0.095 + 9084TIP3 OH233560 1.456 -3.990 0.412 + 9084TIP3 H133561 1.487 -4.083 0.423 + 9084TIP3 H233562 1.531 -3.940 0.449 + 9085TIP3 OH233563 1.316 -3.728 0.514 + 9085TIP3 H133564 1.375 -3.734 0.437 + 9085TIP3 H233565 1.355 -3.654 0.562 + 9086TIP3 OH233566 3.129 -4.111 1.127 + 9086TIP3 H133567 3.044 -4.064 1.133 + 9086TIP3 H233568 3.120 -4.147 1.036 + 9087TIP3 OH233569 3.137 -4.057 -0.392 + 9087TIP3 H133570 3.155 -4.143 -0.436 + 9087TIP3 H233571 3.224 -4.015 -0.390 + 9088TIP3 OH233572 1.371 -4.102 -0.080 + 9088TIP3 H133573 1.276 -4.094 -0.099 + 9088TIP3 H233574 1.410 -4.033 -0.138 + 9089TIP3 OH233575 2.831 -2.570 0.132 + 9089TIP3 H133576 2.878 -2.593 0.050 + 9089TIP3 H233577 2.901 -2.532 0.186 + 9090TIP3 OH233578 1.349 -4.128 0.773 + 9090TIP3 H133579 1.347 -4.222 0.799 + 9090TIP3 H233580 1.327 -4.133 0.679 + 9091TIP3 OH233581 1.570 -2.900 1.205 + 9091TIP3 H133582 1.498 -2.897 1.140 + 9091TIP3 H233583 1.522 -2.897 1.289 + 9092TIP3 OH233584 1.853 -2.797 0.772 + 9092TIP3 H133585 1.823 -2.712 0.736 + 9092TIP3 H233586 1.949 -2.789 0.754 + 9093TIP3 OH233587 2.306 -2.669 1.073 + 9093TIP3 H133588 2.320 -2.684 1.168 + 9093TIP3 H233589 2.388 -2.622 1.047 + 9094TIP3 OH233590 2.534 -2.521 0.997 + 9094TIP3 H133591 2.602 -2.587 0.974 + 9094TIP3 H233592 2.564 -2.492 1.085 + 9095TIP3 OH233593 2.993 -4.276 0.917 + 9095TIP3 H133594 2.942 -4.214 0.862 + 9095TIP3 H233595 3.013 -4.344 0.851 + 9096TIP3 OH233596 1.588 -2.506 0.802 + 9096TIP3 H133597 1.531 -2.442 0.757 + 9096TIP3 H233598 1.559 -2.495 0.893 + 9097TIP3 OH233599 1.840 -2.525 0.657 + 9097TIP3 H133600 1.756 -2.503 0.703 + 9097TIP3 H233601 1.843 -2.457 0.588 + 9098TIP3 OH233602 2.316 -2.526 0.616 + 9098TIP3 H133603 2.277 -2.484 0.536 + 9098TIP3 H233604 2.323 -2.449 0.675 + 9099TIP3 OH233605 2.548 -2.654 0.709 + 9099TIP3 H133606 2.464 -2.619 0.675 + 9099TIP3 H233607 2.603 -2.574 0.704 + 9100TIP3 OH233608 2.806 -2.481 0.728 + 9100TIP3 H133609 2.796 -2.386 0.704 + 9100TIP3 H233610 2.829 -2.518 0.641 + 9101TIP3 OH233611 1.521 -2.628 0.494 + 9101TIP3 H133612 1.525 -2.658 0.587 + 9101TIP3 H233613 1.610 -2.653 0.463 + 9102TIP3 OH233614 1.742 -2.742 0.350 + 9102TIP3 H133615 1.733 -2.836 0.375 + 9102TIP3 H233616 1.834 -2.723 0.374 + 9103TIP3 OH233617 2.023 -2.702 0.431 + 9103TIP3 H133618 2.044 -2.794 0.409 + 9103TIP3 H233619 2.032 -2.704 0.527 + 9104TIP3 OH233620 2.357 -4.112 0.362 + 9104TIP3 H133621 2.294 -4.182 0.389 + 9104TIP3 H233622 2.416 -4.161 0.302 + 9105TIP3 OH233623 2.885 -4.330 0.407 + 9105TIP3 H133624 2.945 -4.289 0.342 + 9105TIP3 H233625 2.798 -4.305 0.373 + 9106TIP3 OH233626 3.080 -4.225 0.189 + 9106TIP3 H133627 3.136 -4.246 0.113 + 9106TIP3 H233628 3.099 -4.130 0.201 + 9107TIP3 OH233629 1.593 -4.284 0.091 + 9107TIP3 H133630 1.501 -4.304 0.073 + 9107TIP3 H233631 1.626 -4.365 0.130 + 9108TIP3 OH233632 1.450 -4.291 -0.282 + 9108TIP3 H133633 1.496 -4.244 -0.354 + 9108TIP3 H233634 1.414 -4.217 -0.231 + 9109TIP3 OH233635 2.041 -4.227 0.121 + 9109TIP3 H133636 2.135 -4.235 0.098 + 9109TIP3 H233637 2.029 -4.293 0.189 + 9110TIP3 OH233638 2.599 -4.265 0.257 + 9110TIP3 H133639 2.631 -4.262 0.165 + 9110TIP3 H233640 2.583 -4.359 0.271 + 9111TIP3 OH233641 2.708 -4.272 -0.147 + 9111TIP3 H133642 2.632 -4.213 -0.168 + 9111TIP3 H233643 2.668 -4.360 -0.151 + 9112TIP3 OH233644 1.478 -2.697 -0.180 + 9112TIP3 H133645 1.421 -2.700 -0.258 + 9112TIP3 H233646 1.493 -2.601 -0.173 + 9113TIP3 OH233647 1.642 -4.128 -0.439 + 9113TIP3 H133648 1.713 -4.160 -0.497 + 9113TIP3 H233649 1.694 -4.074 -0.376 + 9114TIP3 OH233650 2.166 -4.061 -0.211 + 9114TIP3 H133651 2.173 -4.143 -0.159 + 9114TIP3 H233652 2.185 -3.991 -0.144 + 9115TIP3 OH233653 2.362 -2.515 -0.365 + 9115TIP3 H133654 2.459 -2.511 -0.371 + 9115TIP3 H233655 2.342 -2.578 -0.435 + 9116TIP3 OH233656 3.015 -2.610 -0.108 + 9116TIP3 H133657 2.989 -2.694 -0.151 + 9116TIP3 H233658 3.004 -2.548 -0.182 + 9117TIP3 OH233659 1.555 -4.179 1.039 + 9117TIP3 H133660 1.510 -4.258 1.072 + 9117TIP3 H233661 1.644 -4.215 1.027 + 9118TIP3 OH233662 1.848 -4.278 1.304 + 9118TIP3 H133663 1.935 -4.305 1.266 + 9118TIP3 H233664 1.825 -4.356 1.355 + 9119TIP3 OH233665 1.635 -2.608 -0.497 + 9119TIP3 H133666 1.617 -2.569 -0.410 + 9119TIP3 H233667 1.718 -2.655 -0.484 + 9120TIP3 OH233668 2.963 -2.734 1.130 + 9120TIP3 H133669 2.889 -2.754 1.069 + 9120TIP3 H233670 2.943 -2.640 1.151 + 9121TIP3 OH233671 4.211 -3.455 0.459 + 9121TIP3 H133672 4.292 -3.430 0.509 + 9121TIP3 H233673 4.245 -3.462 0.369 + 9122TIP3 OH233674 3.514 -3.464 0.618 + 9122TIP3 H133675 3.513 -3.539 0.681 + 9122TIP3 H233676 3.587 -3.410 0.654 + 9123TIP3 OH233677 3.581 -3.000 0.469 + 9123TIP3 H133678 3.556 -3.091 0.443 + 9123TIP3 H233679 3.674 -3.014 0.491 + 9124TIP3 OH233680 3.280 -3.661 0.007 + 9124TIP3 H133681 3.240 -3.573 0.015 + 9124TIP3 H233682 3.207 -3.710 -0.033 + 9125TIP3 OH233683 3.361 -3.413 0.193 + 9125TIP3 H133684 3.375 -3.497 0.241 + 9125TIP3 H233685 3.444 -3.405 0.145 + 9126TIP3 OH233686 4.120 -3.171 0.518 + 9126TIP3 H133687 4.144 -3.246 0.462 + 9126TIP3 H233688 4.203 -3.151 0.562 + 9127TIP3 OH233689 3.742 -3.941 0.269 + 9127TIP3 H133690 3.759 -3.856 0.225 + 9127TIP3 H233691 3.708 -3.993 0.194 + 9128TIP3 OH233692 3.412 -3.662 0.316 + 9128TIP3 H133693 3.473 -3.711 0.374 + 9128TIP3 H233694 3.420 -3.712 0.233 + 9129TIP3 OH233695 3.951 -3.528 0.265 + 9129TIP3 H133696 4.027 -3.581 0.299 + 9129TIP3 H233697 3.902 -3.598 0.217 + 9130TIP3 OH233698 3.622 -4.056 0.685 + 9130TIP3 H133699 3.589 -4.001 0.612 + 9130TIP3 H233700 3.555 -4.036 0.753 + 9131TIP3 OH233701 3.916 -3.276 0.697 + 9131TIP3 H133702 3.843 -3.215 0.722 + 9131TIP3 H233703 3.981 -3.215 0.658 + 9132TIP3 OH233704 3.584 -3.856 0.478 + 9132TIP3 H133705 3.647 -3.795 0.521 + 9132TIP3 H233706 3.640 -3.890 0.405 + 9133TIP3 OH233707 3.715 -3.083 0.769 + 9133TIP3 H133708 3.712 -2.991 0.736 + 9133TIP3 H233709 3.628 -3.089 0.812 + 9134TIP3 OH233710 3.348 -3.112 -0.144 + 9134TIP3 H133711 3.327 -3.063 -0.226 + 9134TIP3 H233712 3.363 -3.041 -0.078 + 9135TIP3 OH233713 4.048 4.380 0.411 + 9135TIP3 H133714 4.042 4.283 0.418 + 9135TIP3 H233715 3.960 4.411 0.439 + 9136TIP3 OH233716 4.267 -3.428 -0.143 + 9136TIP3 H133717 4.198 -3.360 -0.152 + 9136TIP3 H233718 4.330 -3.400 -0.208 + 9137TIP3 OH233719 4.291 -3.579 -0.424 + 9137TIP3 H133720 4.367 -3.584 -0.364 + 9137TIP3 H233721 4.293 -3.662 -0.472 + 9138TIP3 OH233722 3.759 -3.339 0.156 + 9138TIP3 H133723 3.728 -3.382 0.074 + 9138TIP3 H233724 3.823 -3.404 0.190 + 9139TIP3 OH233725 3.898 -2.998 0.431 + 9139TIP3 H133726 3.888 -3.039 0.344 + 9139TIP3 H233727 3.977 -3.045 0.465 + 9140TIP3 OH233728 3.816 -3.457 0.504 + 9140TIP3 H133729 3.875 -3.459 0.427 + 9140TIP3 H233730 3.858 -3.391 0.562 + 9141TIP3 OH233731 3.904 -3.021 0.986 + 9141TIP3 H133732 3.851 -2.957 1.036 + 9141TIP3 H233733 3.840 -3.050 0.918 + 9142TIP3 OH233734 3.595 -3.386 0.901 + 9142TIP3 H133735 3.599 -3.328 0.978 + 9142TIP3 H233736 3.499 -3.398 0.891 + 9143TIP3 OH233737 4.250 -2.815 0.075 + 9143TIP3 H133738 4.299 -2.765 0.143 + 9143TIP3 H233739 4.199 -2.745 0.032 + 9144TIP3 OH233740 3.710 -2.802 1.071 + 9144TIP3 H133741 3.700 -2.803 0.974 + 9144TIP3 H233742 3.622 -2.833 1.102 + 9145TIP3 OH233743 3.650 -3.463 -0.091 + 9145TIP3 H133744 3.630 -3.387 -0.148 + 9145TIP3 H233745 3.583 -3.527 -0.119 + 9146TIP3 OH233746 3.257 -3.196 0.781 + 9146TIP3 H133747 3.212 -3.196 0.695 + 9146TIP3 H233748 3.269 -3.291 0.798 + 9147TIP3 OH233749 3.262 -2.901 0.473 + 9147TIP3 H133750 3.354 -2.933 0.480 + 9147TIP3 H233751 3.256 -2.844 0.551 + 9148TIP3 OH233752 4.172 -2.920 0.936 + 9148TIP3 H133753 4.179 -2.832 0.976 + 9148TIP3 H233754 4.082 -2.949 0.959 + 9149TIP3 OH233755 4.178 -2.534 -0.073 + 9149TIP3 H133756 4.204 -2.538 -0.166 + 9149TIP3 H233757 4.211 -2.449 -0.043 + 9150TIP3 OH233758 3.574 -2.622 0.092 + 9150TIP3 H133759 3.587 -2.670 0.177 + 9150TIP3 H233760 3.493 -2.664 0.060 + 9151TIP3 OH233761 3.474 -3.040 0.907 + 9151TIP3 H133762 3.502 -3.089 0.987 + 9151TIP3 H233763 3.401 -3.095 0.872 + 9152TIP3 OH233764 3.798 -4.221 0.499 + 9152TIP3 H133765 3.716 -4.247 0.454 + 9152TIP3 H233766 3.771 -4.137 0.539 + 9153TIP3 OH233767 4.226 -4.306 0.859 + 9153TIP3 H133768 4.256 -4.315 0.950 + 9153TIP3 H233769 4.133 -4.280 0.870 + 9154TIP3 OH233770 4.225 -3.988 -0.428 + 9154TIP3 H133771 4.164 -4.000 -0.353 + 9154TIP3 H233772 4.186 -4.052 -0.490 + 9155TIP3 OH233773 3.779 -3.714 0.624 + 9155TIP3 H133774 3.717 -3.703 0.698 + 9155TIP3 H233775 3.787 -3.624 0.587 + 9156TIP3 OH233776 3.774 -3.710 0.113 + 9156TIP3 H133777 3.679 -3.718 0.096 + 9156TIP3 H233778 3.810 -3.726 0.023 + 9157TIP3 OH233779 4.278 -3.671 0.062 + 9157TIP3 H133780 4.280 -3.575 0.045 + 9157TIP3 H233781 4.371 -3.695 0.072 + 9158TIP3 OH233782 4.250 -3.626 1.144 + 9158TIP3 H133783 4.193 -3.705 1.156 + 9158TIP3 H233784 4.337 -3.670 1.147 + 9159TIP3 OH233785 3.520 -3.697 0.806 + 9159TIP3 H133786 3.542 -3.668 0.895 + 9159TIP3 H233787 3.478 -3.784 0.823 + 9160TIP3 OH233788 3.859 -3.936 -0.534 + 9160TIP3 H133789 3.822 -3.977 -0.454 + 9160TIP3 H233790 3.782 -3.926 -0.591 + 9161TIP3 OH233791 3.197 -3.955 0.170 + 9161TIP3 H133792 3.254 -3.956 0.249 + 9161TIP3 H233793 3.253 -3.994 0.101 + 9162TIP3 OH233794 3.357 -3.911 -0.257 + 9162TIP3 H133795 3.411 -3.860 -0.322 + 9162TIP3 H233796 3.286 -3.847 -0.240 + 9163TIP3 OH233797 4.351 -3.572 0.748 + 9163TIP3 H133798 4.380 -3.638 0.682 + 9163TIP3 H233799 4.272 -3.616 0.783 + 9164TIP3 OH233800 4.050 -3.970 0.209 + 9164TIP3 H133801 3.957 -3.963 0.236 + 9164TIP3 H233802 4.095 -3.955 0.294 + 9165TIP3 OH233803 3.509 -3.826 0.082 + 9165TIP3 H133804 3.427 -3.799 0.036 + 9165TIP3 H233805 3.535 -3.908 0.035 + 9166TIP3 OH233806 3.869 -3.791 -0.149 + 9166TIP3 H133807 3.966 -3.784 -0.145 + 9166TIP3 H233808 3.844 -3.732 -0.222 + 9167TIP3 OH233809 3.722 -3.670 -0.374 + 9167TIP3 H133810 3.662 -3.694 -0.446 + 9167TIP3 H233811 3.804 -3.654 -0.424 + 9168TIP3 OH233812 3.582 -3.193 1.124 + 9168TIP3 H133813 3.650 -3.186 1.195 + 9168TIP3 H233814 3.502 -3.197 1.180 + 9169TIP3 OH233815 4.139 -3.734 0.356 + 9169TIP3 H133816 4.216 -3.765 0.309 + 9169TIP3 H233817 4.165 -3.746 0.449 + 9170TIP3 OH233818 3.667 -4.066 0.020 + 9170TIP3 H133819 3.621 -4.151 0.031 + 9170TIP3 H233820 3.751 -4.094 -0.020 + 9171TIP3 OH233821 4.049 -3.859 0.628 + 9171TIP3 H133822 3.980 -3.793 0.609 + 9171TIP3 H233823 4.100 -3.815 0.698 + 9172TIP3 OH233824 4.073 -3.225 -0.185 + 9172TIP3 H133825 3.994 -3.270 -0.222 + 9172TIP3 H233826 4.049 -3.214 -0.090 + 9173TIP3 OH233827 4.205 -3.224 0.938 + 9173TIP3 H133828 4.184 -3.234 1.031 + 9173TIP3 H233829 4.214 -3.128 0.927 + 9174TIP3 OH233830 3.580 -3.270 0.393 + 9174TIP3 H133831 3.635 -3.281 0.314 + 9174TIP3 H233832 3.589 -3.356 0.437 + 9175TIP3 OH233833 4.286 -3.082 -0.289 + 9175TIP3 H133834 4.260 -2.993 -0.259 + 9175TIP3 H233835 4.211 -3.135 -0.256 + 9176TIP3 OH233836 3.303 -3.443 0.920 + 9176TIP3 H133837 3.319 -3.489 1.005 + 9176TIP3 H233838 3.244 -3.504 0.873 + 9177TIP3 OH233839 4.002 -3.492 1.122 + 9177TIP3 H133840 3.966 -3.523 1.037 + 9177TIP3 H233841 4.095 -3.518 1.112 + 9178TIP3 OH233842 3.815 -2.942 0.119 + 9178TIP3 H133843 3.858 -2.856 0.106 + 9178TIP3 H233844 3.723 -2.923 0.094 + 9179TIP3 OH233845 3.415 -3.463 -0.420 + 9179TIP3 H133846 3.473 -3.394 -0.381 + 9179TIP3 H233847 3.328 -3.435 -0.388 + 9180TIP3 OH233848 3.995 -3.174 0.079 + 9180TIP3 H133849 3.968 -3.082 0.095 + 9180TIP3 H233850 3.924 -3.223 0.122 + 9181TIP3 OH233851 4.020 -2.743 0.721 + 9181TIP3 H133852 4.079 -2.673 0.686 + 9181TIP3 H233853 4.083 -2.798 0.769 + 9182TIP3 OH233854 3.859 -2.652 0.041 + 9182TIP3 H133855 3.763 -2.637 0.049 + 9182TIP3 H233856 3.895 -2.564 0.063 + 9183TIP3 OH233857 3.437 -3.961 0.879 + 9183TIP3 H133858 3.346 -3.943 0.847 + 9183TIP3 H233859 3.422 -4.047 0.922 + 9184TIP3 OH233860 3.414 -2.802 0.721 + 9184TIP3 H133861 3.440 -2.894 0.735 + 9184TIP3 H233862 3.435 -2.765 0.808 + 9185TIP3 OH233863 3.994 -2.933 -0.577 + 9185TIP3 H133864 4.030 -3.010 -0.626 + 9185TIP3 H233865 3.957 -2.977 -0.499 + 9186TIP3 OH233866 3.887 -2.990 -0.303 + 9186TIP3 H133867 3.934 -3.040 -0.235 + 9186TIP3 H233868 3.899 -2.898 -0.272 + 9187TIP3 OH233869 3.567 -3.241 -0.266 + 9187TIP3 H133870 3.493 -3.203 -0.214 + 9187TIP3 H233871 3.612 -3.160 -0.295 + 9188TIP3 OH233872 4.330 -3.929 0.794 + 9188TIP3 H133873 4.391 -4.003 0.782 + 9188TIP3 H233874 4.269 -3.954 0.722 + 9189TIP3 OH233875 4.169 -2.822 -0.249 + 9189TIP3 H133876 4.088 -2.773 -0.229 + 9189TIP3 H233877 4.209 -2.769 -0.318 + 9190TIP3 OH233878 4.133 -3.868 -0.042 + 9190TIP3 H133879 4.195 -3.796 -0.014 + 9190TIP3 H233880 4.097 -3.889 0.046 + 9191TIP3 OH233881 4.147 -3.763 0.891 + 9191TIP3 H133882 4.184 -3.702 0.956 + 9191TIP3 H233883 4.221 -3.826 0.876 + 9192TIP3 OH233884 4.203 -4.171 0.088 + 9192TIP3 H133885 4.170 -4.084 0.121 + 9192TIP3 H233886 4.269 -4.146 0.021 + 9193TIP3 OH233887 3.895 -2.717 -0.244 + 9193TIP3 H133888 3.889 -2.636 -0.298 + 9193TIP3 H233889 3.882 -2.682 -0.154 + 9194TIP3 OH233890 3.766 -4.050 -0.292 + 9194TIP3 H133891 3.767 -3.968 -0.240 + 9194TIP3 H233892 3.855 -4.084 -0.272 + 9195TIP3 OH233893 3.611 -2.961 -0.389 + 9195TIP3 H133894 3.685 -2.911 -0.349 + 9195TIP3 H233895 3.659 -3.010 -0.456 + 9196TIP3 OH233896 3.424 -3.743 -0.479 + 9196TIP3 H133897 3.436 -3.649 -0.456 + 9196TIP3 H233898 3.337 -3.743 -0.520 + 9197TIP3 OH233899 3.435 -4.242 0.417 + 9197TIP3 H133900 3.476 -4.243 0.330 + 9197TIP3 H233901 3.457 -4.332 0.446 + 9198TIP3 OH233902 3.407 -2.888 0.029 + 9198TIP3 H133903 3.327 -2.838 0.052 + 9198TIP3 H233904 3.441 -2.836 -0.045 + 9199TIP3 OH233905 3.346 -2.597 1.140 + 9199TIP3 H133906 3.404 -2.625 1.213 + 9199TIP3 H233907 3.307 -2.682 1.112 + 9200TIP3 OH233908 3.818 -2.689 1.319 + 9200TIP3 H133909 3.882 -2.758 1.342 + 9200TIP3 H233910 3.790 -2.718 1.231 + 9201TIP3 OH233911 4.230 -2.768 -0.544 + 9201TIP3 H133912 4.147 -2.820 -0.545 + 9201TIP3 H233913 4.294 -2.841 -0.559 + 9202TIP3 OH233914 3.341 -3.235 1.254 + 9202TIP3 H133915 3.350 -3.326 1.221 + 9202TIP3 H233916 3.264 -3.204 1.203 + 9203TIP3 OH233917 3.763 -3.192 -0.543 + 9203TIP3 H133918 3.779 -3.251 -0.468 + 9203TIP3 H233919 3.848 -3.196 -0.589 + 9204TIP3 OH233920 4.007 -3.214 1.187 + 9204TIP3 H133921 3.979 -3.182 1.099 + 9204TIP3 H233922 4.015 -3.310 1.173 + 9205TIP3 OH233923 4.261 -3.060 -0.589 + 9205TIP3 H133924 4.278 -3.050 -0.494 + 9205TIP3 H233925 4.242 -3.155 -0.595 + 9206TIP3 OH233926 3.428 -3.522 1.172 + 9206TIP3 H133927 3.502 -3.585 1.173 + 9206TIP3 H233928 3.422 -3.500 1.266 + 9207TIP3 OH233929 3.871 -3.386 -0.312 + 9207TIP3 H133930 3.809 -3.436 -0.257 + 9207TIP3 H233931 3.902 -3.457 -0.373 + 9208TIP3 OH233932 3.797 -3.604 0.920 + 9208TIP3 H133933 3.739 -3.527 0.934 + 9208TIP3 H233934 3.852 -3.574 0.846 + 9209TIP3 OH233935 3.979 -3.585 -0.481 + 9209TIP3 H133936 3.969 -3.579 -0.578 + 9209TIP3 H233937 4.074 -3.572 -0.471 + 9210TIP3 OH233938 4.283 -3.359 1.287 + 9210TIP3 H133939 4.353 -3.389 1.228 + 9210TIP3 H233940 4.266 -3.440 1.337 + 9211TIP3 OH233941 3.853 -3.879 1.029 + 9211TIP3 H133942 3.863 -3.942 0.957 + 9211TIP3 H233943 3.840 -3.796 0.980 + 9212TIP3 OH233944 3.891 -4.037 0.767 + 9212TIP3 H133945 3.942 -3.978 0.708 + 9212TIP3 H233946 3.800 -4.025 0.734 + 9213TIP3 OH233947 4.068 -3.493 0.804 + 9213TIP3 H133948 4.136 -3.491 0.736 + 9213TIP3 H233949 4.029 -3.405 0.793 + 9214TIP3 OH233950 3.675 -3.698 1.212 + 9214TIP3 H133951 3.622 -3.780 1.209 + 9214TIP3 H233952 3.754 -3.725 1.162 + 9215TIP3 OH233953 3.934 -4.272 0.893 + 9215TIP3 H133954 3.944 -4.183 0.852 + 9215TIP3 H233955 3.844 -4.291 0.865 + 9216TIP3 OH233956 4.106 -3.856 1.184 + 9216TIP3 H133957 4.069 -3.887 1.268 + 9216TIP3 H233958 4.031 -3.875 1.124 + 9217TIP3 OH233959 3.552 -3.959 1.196 + 9217TIP3 H133960 3.526 -4.020 1.124 + 9217TIP3 H233961 3.507 -3.998 1.273 + 9218TIP3 OH233962 4.054 -4.146 1.300 + 9218TIP3 H133963 4.028 -4.228 1.255 + 9218TIP3 H233964 3.970 -4.096 1.303 + 9219TIP3 OH233965 3.956 -2.458 -0.369 + 9219TIP3 H133966 4.053 -2.456 -0.369 + 9219TIP3 H233967 3.937 -2.417 -0.454 + 9220TIP3 OH233968 3.335 -3.021 -0.419 + 9220TIP3 H133969 3.430 -3.002 -0.408 + 9220TIP3 H233970 3.335 -3.098 -0.479 + 9221TIP3 OH233971 3.234 -2.500 0.051 + 9221TIP3 H133972 3.163 -2.537 -0.004 + 9221TIP3 H233973 3.242 -2.569 0.121 + 9222TIP3 OH233974 3.273 -2.698 0.251 + 9222TIP3 H133975 3.243 -2.786 0.281 + 9222TIP3 H233976 3.305 -2.663 0.335 + 9223TIP3 OH233977 3.280 -3.364 0.491 + 9223TIP3 H133978 3.305 -3.359 0.397 + 9223TIP3 H233979 3.367 -3.386 0.531 + 9224TIP3 OH233980 3.267 -3.836 1.147 + 9224TIP3 H133981 3.358 -3.859 1.125 + 9224TIP3 H233982 3.222 -3.921 1.140 + 9225TIP3 OH233983 3.341 -3.990 0.412 + 9225TIP3 H133984 3.372 -4.082 0.421 + 9225TIP3 H233985 3.417 -3.940 0.448 + 9226TIP3 OH233986 3.202 -3.728 0.515 + 9226TIP3 H133987 3.261 -3.733 0.438 + 9226TIP3 H233988 3.240 -3.652 0.562 + 9227TIP3 OH233989 3.256 -4.103 -0.080 + 9227TIP3 H133990 3.161 -4.094 -0.099 + 9227TIP3 H233991 3.295 -4.034 -0.137 + 9228TIP3 OH233992 3.233 -4.126 0.773 + 9228TIP3 H133993 3.233 -4.221 0.799 + 9228TIP3 H233994 3.213 -4.134 0.678 + 9229TIP3 OH233995 3.456 -2.892 1.205 + 9229TIP3 H133996 3.384 -2.900 1.140 + 9229TIP3 H233997 3.408 -2.903 1.289 + 9230TIP3 OH233998 3.740 -2.797 0.772 + 9230TIP3 H133999 3.710 -2.713 0.736 + 9230TIP3 H234000 3.836 -2.789 0.755 + 9231TIP3 OH234001 4.219 -2.633 1.062 + 9231TIP3 H134002 4.205 -2.672 1.150 + 9231TIP3 H234003 4.314 -2.614 1.067 + 9232TIP3 OH234004 3.480 -2.498 0.806 + 9232TIP3 H134005 3.417 -2.440 0.760 + 9232TIP3 H234006 3.439 -2.504 0.893 + 9233TIP3 OH234007 3.730 -2.522 0.665 + 9233TIP3 H134008 3.643 -2.507 0.707 + 9233TIP3 H234009 3.730 -2.457 0.592 + 9234TIP3 OH234010 4.195 -2.548 0.618 + 9234TIP3 H134011 4.178 -2.500 0.535 + 9234TIP3 H234012 4.258 -2.490 0.663 + 9235TIP3 OH234013 3.438 -2.621 0.502 + 9235TIP3 H134014 3.434 -2.673 0.585 + 9235TIP3 H234015 3.510 -2.668 0.455 + 9236TIP3 OH234016 3.636 -2.747 0.345 + 9236TIP3 H134017 3.621 -2.841 0.369 + 9236TIP3 H234018 3.728 -2.734 0.375 + 9237TIP3 OH234019 3.913 -2.698 0.432 + 9237TIP3 H134020 3.935 -2.790 0.408 + 9237TIP3 H234021 3.921 -2.703 0.529 + 9238TIP3 OH234022 4.258 -4.142 0.369 + 9238TIP3 H134023 4.180 -4.198 0.385 + 9238TIP3 H234024 4.288 -4.176 0.284 + 9239TIP3 OH234025 3.478 -4.282 0.093 + 9239TIP3 H134026 3.387 -4.306 0.072 + 9239TIP3 H234027 3.513 -4.365 0.127 + 9240TIP3 OH234028 3.337 -4.291 -0.282 + 9240TIP3 H134029 3.383 -4.245 -0.354 + 9240TIP3 H234030 3.302 -4.216 -0.230 + 9241TIP3 OH234031 3.934 -4.248 0.100 + 9241TIP3 H134032 4.029 -4.225 0.105 + 9241TIP3 H234033 3.919 -4.288 0.186 + 9242TIP3 OH234034 3.381 -2.696 -0.177 + 9242TIP3 H134035 3.316 -2.710 -0.248 + 9242TIP3 H234036 3.378 -2.599 -0.170 + 9243TIP3 OH234037 3.529 -4.124 -0.442 + 9243TIP3 H134038 3.599 -4.163 -0.497 + 9243TIP3 H234039 3.582 -4.074 -0.378 + 9244TIP3 OH234040 4.053 -4.063 -0.217 + 9244TIP3 H134041 4.065 -4.149 -0.172 + 9244TIP3 H234042 4.064 -3.998 -0.145 + 9245TIP3 OH234043 4.263 -2.532 -0.369 + 9245TIP3 H134044 4.352 -2.495 -0.387 + 9245TIP3 H234045 4.249 -2.591 -0.445 + 9246TIP3 OH234046 3.441 -4.178 1.041 + 9246TIP3 H134047 3.395 -4.258 1.071 + 9246TIP3 H234048 3.529 -4.216 1.026 + 9247TIP3 OH234049 3.733 -4.278 1.305 + 9247TIP3 H134050 3.820 -4.304 1.267 + 9247TIP3 H234051 3.708 -4.359 1.351 + 9248TIP3 OH234052 3.524 -2.602 -0.497 + 9248TIP3 H134053 3.498 -2.574 -0.408 + 9248TIP3 H234054 3.600 -2.659 -0.481 + 9249TIP3 OH234055 -3.162 -1.481 0.142 + 9249TIP3 H134056 -3.157 -1.385 0.157 + 9249TIP3 H234057 -3.242 -1.487 0.090 + 9250TIP3 OH234058 -3.266 -1.533 0.451 + 9250TIP3 H134059 -3.265 -1.585 0.534 + 9250TIP3 H234060 -3.288 -1.599 0.384 + 9251TIP3 OH234061 -4.031 -1.577 0.619 + 9251TIP3 H134062 -4.030 -1.651 0.682 + 9251TIP3 H234063 -3.956 -1.524 0.650 + 9252TIP3 OH234064 -2.904 -1.249 0.301 + 9252TIP3 H134065 -2.936 -1.315 0.363 + 9252TIP3 H234066 -2.893 -1.172 0.357 + 9253TIP3 OH234067 -3.958 -1.116 0.470 + 9253TIP3 H134068 -3.982 -1.205 0.439 + 9253TIP3 H234069 -3.861 -1.126 0.480 + 9254TIP3 OH234070 -4.297 -1.737 0.068 + 9254TIP3 H134071 -4.300 -1.653 0.117 + 9254TIP3 H234072 -4.389 -1.762 0.059 + 9255TIP3 OH234073 -4.211 -1.517 0.202 + 9255TIP3 H134074 -4.176 -1.590 0.258 + 9255TIP3 H234075 -4.129 -1.480 0.167 + 9256TIP3 OH234076 -3.419 -1.290 0.514 + 9256TIP3 H134077 -3.380 -1.361 0.460 + 9256TIP3 H234078 -3.338 -1.267 0.565 + 9257TIP3 OH234079 -2.558 -2.131 0.565 + 9257TIP3 H134080 -2.533 -2.078 0.643 + 9257TIP3 H234081 -2.487 -2.108 0.502 + 9258TIP3 OH234082 -3.099 -1.854 0.559 + 9258TIP3 H134083 -3.082 -1.949 0.562 + 9258TIP3 H234084 -3.104 -1.838 0.463 + 9259TIP3 OH234085 -3.803 -2.052 0.267 + 9259TIP3 H134086 -3.784 -1.966 0.222 + 9259TIP3 H234087 -3.834 -2.105 0.191 + 9260TIP3 OH234088 -3.013 -2.034 0.098 + 9260TIP3 H134089 -2.958 -2.075 0.168 + 9260TIP3 H234090 -2.944 -1.992 0.044 + 9261TIP3 OH234091 -4.140 -1.775 0.328 + 9261TIP3 H134092 -4.074 -1.821 0.382 + 9261TIP3 H234093 -4.128 -1.819 0.242 + 9262TIP3 OH234094 -3.592 -1.638 0.261 + 9262TIP3 H134095 -3.521 -1.691 0.302 + 9262TIP3 H234096 -3.644 -1.707 0.216 + 9263TIP3 OH234097 -2.504 -2.005 0.811 + 9263TIP3 H134098 -2.526 -1.914 0.787 + 9263TIP3 H234099 -2.488 -1.994 0.905 + 9264TIP3 OH234100 -3.920 -2.171 0.683 + 9264TIP3 H134101 -3.962 -2.125 0.610 + 9264TIP3 H234102 -3.981 -2.152 0.757 + 9265TIP3 OH234103 -3.173 -1.204 0.025 + 9265TIP3 H134104 -3.211 -1.214 -0.061 + 9265TIP3 H234105 -3.202 -1.114 0.050 + 9266TIP3 OH234106 -3.628 -1.385 0.694 + 9266TIP3 H134107 -3.698 -1.320 0.716 + 9266TIP3 H234108 -3.561 -1.329 0.650 + 9267TIP3 OH234109 -2.832 -2.104 0.307 + 9267TIP3 H134110 -2.864 -2.164 0.375 + 9267TIP3 H234111 -2.768 -2.050 0.357 + 9268TIP3 OH234112 -3.959 -1.965 0.475 + 9268TIP3 H134113 -3.894 -1.909 0.522 + 9268TIP3 H234114 -3.901 -2.002 0.405 + 9269TIP3 OH234115 -3.829 -1.197 0.769 + 9269TIP3 H134116 -3.827 -1.109 0.727 + 9269TIP3 H234117 -3.918 -1.196 0.809 + 9270TIP3 OH234118 -4.185 -1.237 -0.147 + 9270TIP3 H134119 -4.268 -1.217 -0.195 + 9270TIP3 H234120 -4.186 -1.171 -0.075 + 9271TIP3 OH234121 -2.815 -2.198 0.683 + 9271TIP3 H134122 -2.891 -2.156 0.639 + 9271TIP3 H234123 -2.741 -2.174 0.624 + 9272TIP3 OH234124 -3.506 -2.423 0.389 + 9272TIP3 H134125 -3.527 -2.519 0.386 + 9272TIP3 H234126 -3.588 -2.386 0.428 + 9273TIP3 OH234127 -2.865 -1.087 0.029 + 9273TIP3 H134128 -2.936 -1.139 -0.008 + 9273TIP3 H234129 -2.879 -1.102 0.124 + 9274TIP3 OH234130 -3.320 -1.481 -0.153 + 9274TIP3 H134131 -3.369 -1.507 -0.231 + 9274TIP3 H234132 -3.228 -1.501 -0.181 + 9275TIP3 OH234133 -3.277 -1.708 -0.422 + 9275TIP3 H134134 -3.203 -1.680 -0.365 + 9275TIP3 H234135 -3.230 -1.769 -0.481 + 9276TIP3 OH234136 -2.948 -1.534 -0.024 + 9276TIP3 H134137 -3.009 -1.508 0.049 + 9276TIP3 H234138 -2.880 -1.583 0.027 + 9277TIP3 OH234139 -2.958 -1.680 0.863 + 9277TIP3 H134140 -2.964 -1.610 0.930 + 9277TIP3 H234141 -3.010 -1.641 0.791 + 9278TIP3 OH234142 -3.791 -1.458 0.154 + 9278TIP3 H134143 -3.810 -1.502 0.069 + 9278TIP3 H234144 -3.719 -1.512 0.190 + 9279TIP3 OH234145 -3.668 -1.130 0.439 + 9279TIP3 H134146 -3.654 -1.132 0.343 + 9279TIP3 H234147 -3.576 -1.137 0.471 + 9280TIP3 OH234148 -3.729 -1.568 0.504 + 9280TIP3 H134149 -3.670 -1.565 0.426 + 9280TIP3 H234150 -3.688 -1.502 0.563 + 9281TIP3 OH234151 -3.647 -1.144 0.993 + 9281TIP3 H134152 -3.695 -1.069 1.033 + 9281TIP3 H234153 -3.704 -1.165 0.916 + 9282TIP3 OH234154 -3.065 -1.575 -0.273 + 9282TIP3 H134155 -3.011 -1.556 -0.193 + 9282TIP3 H234156 -3.009 -1.531 -0.342 + 9283TIP3 OH234157 -3.957 -1.506 0.906 + 9283TIP3 H134158 -3.946 -1.443 0.979 + 9283TIP3 H234159 -4.053 -1.506 0.893 + 9284TIP3 OH234160 -3.283 -0.916 0.082 + 9284TIP3 H134161 -3.227 -0.893 0.158 + 9284TIP3 H234162 -3.344 -0.841 0.079 + 9285TIP3 OH234163 -3.836 -0.919 1.073 + 9285TIP3 H134164 -3.838 -0.912 0.976 + 9285TIP3 H234165 -3.927 -0.942 1.096 + 9286TIP3 OH234166 -2.706 -2.408 -0.331 + 9286TIP3 H134167 -2.790 -2.400 -0.282 + 9286TIP3 H234168 -2.668 -2.319 -0.321 + 9287TIP3 OH234169 -3.871 -1.571 -0.096 + 9287TIP3 H134170 -3.905 -1.497 -0.148 + 9287TIP3 H234171 -3.934 -1.641 -0.119 + 9288TIP3 OH234172 -4.273 -1.296 0.762 + 9288TIP3 H134173 -4.288 -1.328 0.671 + 9288TIP3 H234174 -4.301 -1.374 0.813 + 9289TIP3 OH234175 -4.285 -1.023 0.462 + 9289TIP3 H134176 -4.195 -1.056 0.474 + 9289TIP3 H234177 -4.296 -0.965 0.538 + 9290TIP3 OH234178 -3.375 -1.040 0.938 + 9290TIP3 H134179 -3.372 -0.950 0.972 + 9290TIP3 H234180 -3.469 -1.064 0.951 + 9291TIP3 OH234181 -3.359 -0.650 -0.082 + 9291TIP3 H134182 -3.339 -0.632 -0.175 + 9291TIP3 H234183 -3.343 -0.565 -0.038 + 9292TIP3 OH234184 -3.979 -0.742 0.097 + 9292TIP3 H134185 -3.945 -0.777 0.182 + 9292TIP3 H234186 -4.059 -0.795 0.086 + 9293TIP3 OH234187 -3.015 -0.713 -0.356 + 9293TIP3 H134188 -2.970 -0.790 -0.395 + 9293TIP3 H234189 -3.013 -0.736 -0.260 + 9294TIP3 OH234190 -3.066 -0.759 -0.070 + 9294TIP3 H134191 -3.159 -0.757 -0.043 + 9294TIP3 H234192 -3.029 -0.810 0.004 + 9295TIP3 OH234193 -2.798 -1.833 1.098 + 9295TIP3 H134194 -2.817 -1.787 1.016 + 9295TIP3 H234195 -2.770 -1.921 1.066 + 9296TIP3 OH234196 -4.076 -1.154 0.917 + 9296TIP3 H134197 -4.040 -1.217 0.981 + 9296TIP3 H234198 -4.147 -1.204 0.872 + 9297TIP3 OH234199 -3.749 -2.310 0.483 + 9297TIP3 H134200 -3.831 -2.317 0.432 + 9297TIP3 H234201 -3.770 -2.235 0.541 + 9298TIP3 OH234202 -3.311 -2.351 0.849 + 9298TIP3 H134203 -3.257 -2.404 0.911 + 9298TIP3 H234204 -3.401 -2.387 0.860 + 9299TIP3 OH234205 -2.999 -1.975 0.889 + 9299TIP3 H134206 -3.048 -1.986 0.972 + 9299TIP3 H234207 -2.994 -1.878 0.879 + 9300TIP3 OH234208 -2.900 -1.479 -0.476 + 9300TIP3 H134209 -2.914 -1.502 -0.569 + 9300TIP3 H234210 -2.805 -1.458 -0.477 + 9301TIP3 OH234211 -3.335 -2.095 -0.427 + 9301TIP3 H134212 -3.377 -2.115 -0.342 + 9301TIP3 H234213 -3.369 -2.167 -0.482 + 9302TIP3 OH234214 -3.766 -1.829 0.620 + 9302TIP3 H134215 -3.815 -1.814 0.702 + 9302TIP3 H234216 -3.752 -1.738 0.587 + 9303TIP3 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OH234418 -3.563 -1.639 -0.461 + 9370TIP3 H134419 -3.582 -1.660 -0.554 + 9370TIP3 H234420 -3.473 -1.674 -0.452 + 9371TIP3 OH234421 -3.214 -1.450 1.276 + 9371TIP3 H134422 -3.129 -1.466 1.234 + 9371TIP3 H234423 -3.240 -1.538 1.306 + 9372TIP3 OH234424 -2.638 -1.443 -0.557 + 9372TIP3 H134425 -2.638 -1.482 -0.646 + 9372TIP3 H234426 -2.599 -1.357 -0.574 + 9373TIP3 OH234427 -3.695 -1.995 1.031 + 9373TIP3 H134428 -3.682 -2.060 0.959 + 9373TIP3 H234429 -3.709 -1.913 0.980 + 9374TIP3 OH234430 -3.657 -2.146 0.776 + 9374TIP3 H134431 -3.602 -2.094 0.713 + 9374TIP3 H234432 -3.747 -2.142 0.736 + 9375TIP3 OH234433 -3.504 -1.604 0.815 + 9375TIP3 H134434 -3.417 -1.612 0.771 + 9375TIP3 H234435 -3.531 -1.515 0.784 + 9376TIP3 OH234436 -3.040 -1.804 1.299 + 9376TIP3 H134437 -3.022 -1.899 1.296 + 9376TIP3 H234438 -2.951 -1.770 1.284 + 9377TIP3 OH234439 -2.918 -1.494 1.107 + 9377TIP3 H134440 -2.937 -1.422 1.045 + 9377TIP3 H234441 -2.827 -1.517 1.083 + 9378TIP3 OH234442 -3.883 -1.803 1.205 + 9378TIP3 H134443 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9403TIP3 H234519 -4.115 -2.047 0.458 + 9404TIP3 OH234520 -4.334 -1.838 0.527 + 9404TIP3 H134521 -4.288 -1.892 0.461 + 9404TIP3 H234522 -4.305 -1.750 0.501 + 9405TIP3 OH234523 -2.527 -2.198 1.121 + 9405TIP3 H134524 -2.614 -2.155 1.117 + 9405TIP3 H234525 -2.531 -2.251 1.039 + 9406TIP3 OH234526 -2.520 -2.173 -0.406 + 9406TIP3 H134527 -2.479 -2.254 -0.440 + 9406TIP3 H234528 -2.442 -2.120 -0.378 + 9407TIP3 OH234529 -4.316 -2.226 -0.118 + 9407TIP3 H134530 -4.398 -2.202 -0.164 + 9407TIP3 H234531 -4.254 -2.160 -0.156 + 9408TIP3 OH234532 -4.291 -2.326 0.715 + 9408TIP3 H134533 -4.359 -2.338 0.786 + 9408TIP3 H234534 -4.339 -2.284 0.642 + 9409TIP3 OH234535 -4.120 -0.975 1.184 + 9409TIP3 H134536 -4.164 -1.039 1.127 + 9409TIP3 H234537 -4.137 -1.012 1.273 + 9410TIP3 OH234538 -3.802 -0.907 0.774 + 9410TIP3 H134539 -3.829 -0.824 0.732 + 9410TIP3 H234540 -3.706 -0.902 0.753 + 9411TIP3 OH234541 -3.361 -0.770 1.080 + 9411TIP3 H134542 -3.331 -0.803 1.166 + 9411TIP3 H234543 -3.276 -0.739 1.041 + 9412TIP3 OH234544 -3.119 -0.674 0.996 + 9412TIP3 H134545 -3.047 -0.730 0.964 + 9412TIP3 H234546 -3.076 -0.623 1.066 + 9413TIP3 OH234547 -2.643 -2.378 0.919 + 9413TIP3 H134548 -2.719 -2.354 0.864 + 9413TIP3 H234549 -2.618 -2.466 0.884 + 9414TIP3 OH234550 -4.073 -0.606 0.799 + 9414TIP3 H134551 -4.139 -0.555 0.748 + 9414TIP3 H234552 -4.106 -0.598 0.888 + 9415TIP3 OH234553 -3.821 -0.637 0.666 + 9415TIP3 H134554 -3.907 -0.612 0.704 + 9415TIP3 H234555 -3.818 -0.588 0.583 + 9416TIP3 OH234556 -3.278 -0.608 0.608 + 9416TIP3 H134557 -3.345 -0.639 0.545 + 9416TIP3 H234558 -3.326 -0.587 0.687 + 9417TIP3 OH234559 -4.119 -0.738 0.490 + 9417TIP3 H134560 -4.127 -0.779 0.578 + 9417TIP3 H234561 -4.037 -0.778 0.457 + 9418TIP3 OH234562 -3.890 -0.851 0.357 + 9418TIP3 H134563 -3.896 -0.944 0.385 + 9418TIP3 H234564 -3.797 -0.829 0.378 + 9419TIP3 OH234565 -3.299 -2.227 0.360 + 9419TIP3 H134566 -3.366 -2.296 0.374 + 9419TIP3 H234567 -3.234 -2.273 0.305 + 9420TIP3 OH234568 -2.802 -2.424 0.408 + 9420TIP3 H134569 -2.724 -2.381 0.369 + 9420TIP3 H234570 -2.874 -2.392 0.352 + 9421TIP3 OH234571 -2.597 -2.315 0.190 + 9421TIP3 H134572 -2.521 -2.359 0.147 + 9421TIP3 H234573 -2.560 -2.225 0.203 + 9422TIP3 OH234574 -4.108 -2.369 0.116 + 9422TIP3 H134575 -4.180 -2.399 0.059 + 9422TIP3 H234576 -4.045 -2.443 0.106 + 9423TIP3 OH234577 -4.182 -2.408 -0.303 + 9423TIP3 H134578 -4.130 -2.342 -0.353 + 9423TIP3 H234579 -4.233 -2.351 -0.243 + 9424TIP3 OH234580 -3.618 -2.372 0.108 + 9424TIP3 H134581 -3.527 -2.341 0.089 + 9424TIP3 H234582 -3.613 -2.383 0.204 + 9425TIP3 OH234583 -3.061 -2.367 0.244 + 9425TIP3 H134584 -3.026 -2.384 0.155 + 9425TIP3 H234585 -3.092 -2.455 0.270 + 9426TIP3 OH234586 -2.946 -2.369 -0.151 + 9426TIP3 H134587 -3.028 -2.320 -0.170 + 9426TIP3 H234588 -2.979 -2.460 -0.141 + 9427TIP3 OH234589 -4.192 -0.807 -0.199 + 9427TIP3 H134590 -4.253 -0.819 -0.272 + 9427TIP3 H234591 -4.179 -0.711 -0.199 + 9428TIP3 OH234592 -4.006 -2.220 -0.449 + 9428TIP3 H134593 -3.948 -2.279 -0.501 + 9428TIP3 H234594 -3.944 -2.191 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0.233 + 9437TIP3 H134620 -2.294 -1.598 0.303 + 9437TIP3 H234621 -2.224 -1.537 0.183 + 9438TIP3 OH234622 -0.661 -2.148 0.573 + 9438TIP3 H134623 -0.666 -2.080 0.641 + 9438TIP3 H234624 -0.622 -2.100 0.498 + 9439TIP3 OH234625 -1.166 -2.035 0.129 + 9439TIP3 H134626 -1.101 -2.091 0.175 + 9439TIP3 H234627 -1.124 -2.021 0.044 + 9440TIP3 OH234628 -2.288 -1.817 0.341 + 9440TIP3 H134629 -2.214 -1.803 0.401 + 9440TIP3 H234630 -2.252 -1.822 0.252 + 9441TIP3 OH234631 -0.642 -2.007 0.832 + 9441TIP3 H134632 -0.684 -1.924 0.805 + 9441TIP3 H234633 -0.625 -1.989 0.926 + 9442TIP3 OH234634 -2.045 -2.143 0.660 + 9442TIP3 H134635 -2.054 -2.064 0.607 + 9442TIP3 H234636 -2.092 -2.119 0.741 + 9443TIP3 OH234637 -0.924 -2.114 0.311 + 9443TIP3 H134638 -0.995 -2.148 0.367 + 9443TIP3 H234639 -0.890 -2.040 0.364 + 9444TIP3 OH234640 -0.939 -2.192 0.682 + 9444TIP3 H134641 -1.017 -2.155 0.636 + 9444TIP3 H234642 -0.868 -2.175 0.617 + 9445TIP3 OH234643 -1.616 -2.422 0.382 + 9445TIP3 H134644 -1.642 -2.515 0.373 + 9445TIP3 H234645 -1.700 -2.380 0.409 + 9446TIP3 OH234646 -1.870 -2.306 0.481 + 9446TIP3 H134647 -1.953 -2.313 0.432 + 9446TIP3 H234648 -1.888 -2.230 0.539 + 9447TIP3 OH234649 -1.437 -2.377 0.851 + 9447TIP3 H134650 -1.392 -2.424 0.923 + 9447TIP3 H234651 -1.531 -2.394 0.865 + 9448TIP3 OH234652 -1.250 -1.802 0.258 + 9448TIP3 H134653 -1.282 -1.766 0.175 + 9448TIP3 H234654 -1.252 -1.898 0.240 + 9449TIP3 OH234655 -2.451 -2.082 0.166 + 9449TIP3 H134656 -2.396 -2.057 0.242 + 9449TIP3 H234657 -2.385 -2.109 0.101 + 9450TIP3 OH234658 -2.329 -1.982 -0.278 + 9450TIP3 H134659 -2.263 -1.922 -0.315 + 9450TIP3 H234660 -2.392 -1.920 -0.237 + 9451TIP3 OH234661 -1.161 -2.145 0.494 + 9451TIP3 H134662 -1.218 -2.128 0.571 + 9451TIP3 H234663 -1.230 -2.158 0.426 + 9452TIP3 OH234664 -1.209 -1.068 0.948 + 9452TIP3 H134665 -1.273 -1.031 0.885 + 9452TIP3 H234666 -1.235 -1.034 1.033 + 9453TIP3 OH234667 -1.115 -1.480 0.499 + 9453TIP3 H134668 -1.184 -1.541 0.526 + 9453TIP3 H234669 -1.044 -1.538 0.468 + 9454TIP3 OH234670 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-1.380 -0.464 + 9462TIP3 H234696 -1.803 -1.302 -0.572 + 9463TIP3 OH234697 -1.033 -1.342 0.936 + 9463TIP3 H134698 -0.982 -1.270 0.897 + 9463TIP3 H234699 -1.122 -1.308 0.919 + 9464TIP3 OH234700 -2.296 -1.609 1.173 + 9464TIP3 H134701 -2.228 -1.647 1.115 + 9464TIP3 H234702 -2.252 -1.592 1.257 + 9465TIP3 OH234703 -1.756 -2.132 0.759 + 9465TIP3 H134704 -1.707 -2.057 0.722 + 9465TIP3 H234705 -1.846 -2.098 0.760 + 9466TIP3 OH234706 -1.718 -2.395 0.820 + 9466TIP3 H134707 -1.720 -2.299 0.797 + 9466TIP3 H234708 -1.779 -2.430 0.753 + 9467TIP3 OH234709 -1.562 -1.987 1.167 + 9467TIP3 H134710 -1.594 -1.958 1.253 + 9467TIP3 H234711 -1.633 -1.955 1.109 + 9468TIP3 OH234712 -1.305 -2.055 1.046 + 9468TIP3 H134713 -1.389 -2.026 1.088 + 9468TIP3 H234714 -1.255 -2.090 1.121 + 9469TIP3 OH234715 -1.121 -2.196 1.253 + 9469TIP3 H134716 -1.147 -2.288 1.270 + 9469TIP3 H234717 -1.146 -2.149 1.334 + 9470TIP3 OH234718 -2.067 -2.083 1.199 + 9470TIP3 H134719 -2.104 -2.085 1.109 + 9470TIP3 H234720 -2.145 -2.066 1.253 + 9471TIP3 OH234721 -1.710 -2.469 1.094 + 9471TIP3 H134722 -1.646 -2.541 1.081 + 9471TIP3 H234723 -1.724 -2.441 1.001 + 9472TIP3 OH234724 -1.633 -2.315 1.322 + 9472TIP3 H134725 -1.648 -2.349 1.231 + 9472TIP3 H234726 -1.682 -2.231 1.315 + 9473TIP3 OH234727 -0.664 -1.683 1.147 + 9473TIP3 H134728 -0.735 -1.736 1.112 + 9473TIP3 H234729 -0.586 -1.727 1.111 + 9474TIP3 OH234730 -0.817 -1.885 0.488 + 9474TIP3 H134731 -0.736 -1.834 0.474 + 9474TIP3 H234732 -0.843 -1.856 0.577 + 9475TIP3 OH234733 -0.839 -1.779 0.762 + 9475TIP3 H134734 -0.926 -1.746 0.788 + 9475TIP3 H234735 -0.793 -1.695 0.745 + 9476TIP3 OH234736 -2.379 -1.947 1.169 + 9476TIP3 H134737 -2.308 -1.940 1.103 + 9476TIP3 H234738 -2.425 -2.029 1.142 + 9477TIP3 OH234739 -0.580 -2.400 1.289 + 9477TIP3 H134740 -0.541 -2.466 1.229 + 9477TIP3 H234741 -0.584 -2.321 1.232 + 9478TIP3 OH234742 -2.298 -2.111 0.430 + 9478TIP3 H134743 -2.239 -2.188 0.431 + 9478TIP3 H234744 -2.239 -2.037 0.449 + 9479TIP3 OH234745 -0.661 -2.197 1.120 + 9479TIP3 H134746 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0.265 + 9488TIP3 OH234772 -2.207 -2.337 1.063 + 9488TIP3 H134773 -2.231 -2.417 1.111 + 9488TIP3 H234774 -2.118 -2.317 1.096 + 9489TIP3 OH234775 -1.951 -2.395 1.257 + 9489TIP3 H134776 -1.876 -2.426 1.202 + 9489TIP3 H234777 -2.002 -2.476 1.272 + 9490TIP3 OH234778 -1.144 -2.478 1.263 + 9490TIP3 H134779 -1.140 -2.517 1.352 + 9490TIP3 H234780 -1.050 -2.477 1.236 + 9491TIP3 OH234781 1.215 -2.110 0.589 + 9491TIP3 H134782 1.211 -2.030 0.644 + 9491TIP3 H234783 1.274 -2.082 0.516 + 9492TIP3 OH234784 0.755 -2.079 0.062 + 9492TIP3 H134785 0.798 -2.082 0.148 + 9492TIP3 H234786 0.785 -1.993 0.028 + 9493TIP3 OH234787 -0.408 -1.803 0.337 + 9493TIP3 H134788 -0.329 -1.812 0.389 + 9493TIP3 H234789 -0.379 -1.806 0.246 + 9494TIP3 OH234790 0.137 -1.661 0.320 + 9494TIP3 H134791 0.233 -1.664 0.336 + 9494TIP3 H234792 0.129 -1.683 0.227 + 9495TIP3 OH234793 -0.112 -2.164 0.682 + 9495TIP3 H134794 -0.143 -2.095 0.622 + 9495TIP3 H234795 -0.175 -2.155 0.756 + 9496TIP3 OH234796 0.947 -2.127 0.319 + 9496TIP3 H134797 0.899 -2.161 0.395 + 9496TIP3 H234798 0.981 -2.042 0.353 + 9497TIP3 OH234799 -0.136 -1.956 0.473 + 9497TIP3 H134800 -0.089 -1.875 0.498 + 9497TIP3 H234801 -0.093 -1.980 0.391 + 9498TIP3 OH234802 0.964 -2.219 0.668 + 9498TIP3 H134803 0.896 -2.158 0.700 + 9498TIP3 H234804 1.033 -2.158 0.634 + 9499TIP3 OH234805 0.272 -2.428 0.385 + 9499TIP3 H134806 0.242 -2.520 0.387 + 9499TIP3 H234807 0.192 -2.379 0.411 + 9500TIP3 OH234808 0.539 -1.786 -0.387 + 9500TIP3 H134809 0.555 -1.696 -0.357 + 9500TIP3 H234810 0.515 -1.773 -0.479 + 9501TIP3 OH234811 0.113 -1.136 1.013 + 9501TIP3 H134812 0.092 -1.045 1.036 + 9501TIP3 H234813 0.079 -1.141 0.924 + 9502TIP3 OH234814 1.052 -2.415 -0.318 + 9502TIP3 H134815 0.971 -2.386 -0.277 + 9502TIP3 H234816 1.098 -2.330 -0.331 + 9503TIP3 OH234817 -0.105 -1.564 -0.026 + 9503TIP3 H134818 -0.105 -1.475 -0.063 + 9503TIP3 H234819 -0.189 -1.600 -0.057 + 9504TIP3 OH234820 0.017 -2.281 0.447 + 9504TIP3 H134821 -0.075 -2.312 0.436 + 9504TIP3 H234822 0.010 -2.231 0.530 + 9505TIP3 OH234823 0.447 -2.116 -0.430 + 9505TIP3 H134824 0.386 -2.092 -0.359 + 9505TIP3 H234825 0.392 -2.170 -0.489 + 9506TIP3 OH234826 0.004 -1.873 0.110 + 9506TIP3 H134827 -0.086 -1.837 0.106 + 9506TIP3 H234828 0.039 -1.840 0.025 + 9507TIP3 OH234829 0.544 -1.761 -0.010 + 9507TIP3 H134830 0.518 -1.668 -0.016 + 9507TIP3 H234831 0.627 -1.764 -0.062 + 9508TIP3 OH234832 0.699 -1.821 0.243 + 9508TIP3 H134833 0.637 -1.760 0.201 + 9508TIP3 H234834 0.658 -1.906 0.228 + 9509TIP3 OH234835 0.086 -2.059 -0.516 + 9509TIP3 H134836 0.027 -2.118 -0.470 + 9509TIP3 H234837 0.022 -2.000 -0.561 + 9510TIP3 OH234838 -0.556 -2.042 0.158 + 9510TIP3 H134839 -0.516 -2.053 0.246 + 9510TIP3 H234840 -0.519 -2.114 0.106 + 9511TIP3 OH234841 -0.450 -2.033 -0.276 + 9511TIP3 H134842 -0.397 -1.995 -0.348 + 9511TIP3 H234843 -0.507 -1.959 -0.253 + 9512TIP3 OH234844 0.194 -2.093 0.223 + 9512TIP3 H134845 0.166 -2.021 0.281 + 9512TIP3 H234846 0.285 -2.107 0.256 + 9513TIP3 OH234847 -0.272 -1.945 0.069 + 9513TIP3 H134848 -0.360 -1.906 0.054 + 9513TIP3 H234849 -0.274 -2.016 0.005 + 9514TIP3 OH234850 0.097 -1.885 -0.177 + 9514TIP3 H134851 0.191 -1.882 -0.155 + 9514TIP3 H234852 0.091 -1.816 -0.246 + 9515TIP3 OH234853 0.706 -2.065 -0.356 + 9515TIP3 H134854 0.611 -2.060 -0.380 + 9515TIP3 H234855 0.718 -1.979 -0.313 + 9516TIP3 OH234856 0.780 -1.809 -0.200 + 9516TIP3 H134857 0.865 -1.840 -0.163 + 9516TIP3 H234858 0.807 -1.759 -0.278 + 9517TIP3 OH234859 1.213 -1.819 -0.248 + 9517TIP3 H134860 1.220 -1.872 -0.329 + 9517TIP3 H234861 1.276 -1.747 -0.264 + 9518TIP3 OH234862 -0.342 -2.127 0.874 + 9518TIP3 H134863 -0.422 -2.072 0.877 + 9518TIP3 H234864 -0.363 -2.199 0.935 + 9519TIP3 OH234865 0.356 -0.975 -0.319 + 9519TIP3 H134866 0.396 -1.007 -0.238 + 9519TIP3 H234867 0.410 -0.900 -0.345 + 9520TIP3 OH234868 0.365 -1.970 -0.042 + 9520TIP3 H134869 0.439 -1.905 -0.039 + 9520TIP3 H234870 0.343 -1.976 0.051 + 9521TIP3 OH234871 -0.015 -2.170 -0.219 + 9521TIP3 H134872 0.003 -2.075 -0.233 + 9521TIP3 H234873 0.061 -2.214 -0.257 + 9522TIP3 OH234874 -0.248 -2.361 0.391 + 9522TIP3 H134875 -0.284 -2.359 0.301 + 9522TIP3 H234876 -0.292 -2.439 0.430 + 9523TIP3 OH234877 0.201 -2.365 0.815 + 9523TIP3 H134878 0.183 -2.272 0.795 + 9523TIP3 H234879 0.134 -2.412 0.762 + 9524TIP3 OH234880 0.682 -2.210 1.282 + 9524TIP3 H134881 0.733 -2.272 1.227 + 9524TIP3 H234882 0.727 -2.126 1.265 + 9525TIP3 OH234883 -0.223 -2.049 1.176 + 9525TIP3 H134884 -0.240 -2.125 1.118 + 9525TIP3 H234885 -0.248 -2.082 1.263 + 9526TIP3 OH234886 0.182 -2.457 1.088 + 9526TIP3 H134887 0.237 -2.536 1.083 + 9526TIP3 H234888 0.185 -2.428 0.994 + 9527TIP3 OH234889 0.287 -2.290 1.307 + 9527TIP3 H134890 0.267 -2.345 1.229 + 9527TIP3 H234891 0.214 -2.227 1.301 + 9528TIP3 OH234892 1.004 -1.915 -0.061 + 9528TIP3 H134893 1.031 -2.005 -0.038 + 9528TIP3 H234894 1.089 -1.875 -0.088 + 9529TIP3 OH234895 1.035 -1.876 0.477 + 9529TIP3 H134896 1.128 -1.857 0.492 + 9529TIP3 H234897 0.995 -1.868 0.566 + 9530TIP3 OH234898 -0.504 -1.949 1.106 + 9530TIP3 H134899 -0.412 -1.957 1.137 + 9530TIP3 H234900 -0.547 -2.027 1.144 + 9531TIP3 OH234901 1.302 -2.390 1.284 + 9531TIP3 H134902 1.344 -2.459 1.230 + 9531TIP3 H234903 1.301 -2.314 1.222 + 9532TIP3 OH234904 1.041 -2.237 -0.070 + 9532TIP3 H134905 1.062 -2.243 0.024 + 9532TIP3 H234906 0.957 -2.283 -0.076 + 9533TIP3 OH234907 -0.403 -2.104 0.410 + 9533TIP3 H134908 -0.361 -2.186 0.439 + 9533TIP3 H234909 -0.347 -2.036 0.448 + 9534TIP3 OH234910 1.228 -2.194 1.105 + 9534TIP3 H134911 1.143 -2.150 1.121 + 9534TIP3 H234912 1.209 -2.244 1.024 + 9535TIP3 OH234913 1.244 -2.207 -0.371 + 9535TIP3 H134914 1.264 -2.255 -0.453 + 9535TIP3 H234915 1.298 -2.127 -0.381 + 9536TIP3 OH234916 -0.496 -2.210 -0.066 + 9536TIP3 H134917 -0.591 -2.224 -0.080 + 9536TIP3 H234918 -0.471 -2.158 -0.145 + 9537TIP3 OH234919 -0.526 -2.347 0.719 + 9537TIP3 H134920 -0.587 -2.343 0.794 + 9537TIP3 H234921 -0.564 -2.277 0.662 + 9538TIP3 OH234922 1.115 -2.371 0.918 + 9538TIP3 H134923 1.047 -2.336 0.857 + 9538TIP3 H234924 1.138 -2.455 0.875 + 9539TIP3 OH234925 0.463 -2.226 0.292 + 9539TIP3 H134926 0.411 -2.289 0.345 + 9539TIP3 H234927 0.552 -2.264 0.296 + 9540TIP3 OH234928 1.005 -2.474 0.393 + 9540TIP3 H134929 1.057 -2.396 0.365 + 9540TIP3 H234930 0.915 -2.436 0.384 + 9541TIP3 OH234931 1.172 -2.320 0.193 + 9541TIP3 H134932 1.248 -2.345 0.138 + 9541TIP3 H234933 1.192 -2.226 0.209 + 9542TIP3 OH234934 -0.266 -2.342 0.105 + 9542TIP3 H134935 -0.349 -2.332 0.054 + 9542TIP3 H234936 -0.248 -2.437 0.091 + 9543TIP3 OH234937 -0.407 -2.407 -0.292 + 9543TIP3 H134938 -0.379 -2.348 -0.363 + 9543TIP3 H234939 -0.474 -2.356 -0.247 + 9544TIP3 OH234940 0.720 -2.376 0.265 + 9544TIP3 H134941 0.756 -2.383 0.176 + 9544TIP3 H234942 0.677 -2.462 0.280 + 9545TIP3 OH234943 -0.221 -2.204 -0.457 + 9545TIP3 H134944 -0.177 -2.280 -0.501 + 9545TIP3 H234945 -0.177 -2.202 -0.370 + 9546TIP3 OH234946 0.330 -2.228 -0.167 + 9546TIP3 H134947 0.288 -2.259 -0.086 + 9546TIP3 H234948 0.310 -2.133 -0.161 + 9547TIP3 OH234949 -0.316 -2.329 1.079 + 9547TIP3 H134950 -0.349 -2.414 1.114 + 9547TIP3 H234951 -0.222 -2.334 1.102 + 9548TIP3 OH234952 -0.061 -2.393 1.251 + 9548TIP3 H134953 0.014 -2.429 1.201 + 9548TIP3 H234954 -0.106 -2.473 1.283 + 9549TIP3 OH234955 0.738 -2.487 1.262 + 9549TIP3 H134956 0.751 -2.522 1.352 + 9549TIP3 H234957 0.828 -2.489 1.227 + 9550TIP3 OH234958 2.500 -1.500 0.162 + 9550TIP3 H134959 2.503 -1.403 0.158 + 9550TIP3 H234960 2.425 -1.517 0.105 + 9551TIP3 OH234961 2.376 -1.517 0.462 + 9551TIP3 H134962 2.367 -1.578 0.536 + 9551TIP3 H234963 2.343 -1.569 0.387 + 9552TIP3 OH234964 2.767 -1.264 0.308 + 9552TIP3 H134965 2.709 -1.322 0.360 + 9552TIP3 H234966 2.739 -1.176 0.335 + 9553TIP3 OH234967 3.101 -2.137 0.574 + 9553TIP3 H134968 3.120 -2.070 0.641 + 9553TIP3 H234969 3.157 -2.107 0.500 + 9554TIP3 OH234970 2.562 -1.849 0.561 + 9554TIP3 H134971 2.567 -1.946 0.565 + 9554TIP3 H234972 2.545 -1.834 0.467 + 9555TIP3 OH234973 2.642 -2.033 0.100 + 9555TIP3 H134974 2.702 -2.076 0.164 + 9555TIP3 H234975 2.705 -1.986 0.043 + 9556TIP3 OH234976 3.176 -1.987 0.824 + 9556TIP3 H134977 3.112 -1.921 0.792 + 9556TIP3 H234978 3.137 -2.008 0.910 + 9557TIP3 OH234979 1.734 -2.157 0.677 + 9557TIP3 H134980 1.705 -2.108 0.598 + 9557TIP3 H234981 1.663 -2.136 0.740 + 9558TIP3 OH234982 2.509 -1.257 0.025 + 9558TIP3 H134983 2.482 -1.259 -0.068 + 9558TIP3 H234984 2.513 -1.163 0.044 + 9559TIP3 OH234985 2.833 -2.115 0.302 + 9559TIP3 H134986 2.781 -2.169 0.363 + 9559TIP3 H234987 2.872 -2.049 0.362 + 9560TIP3 OH234988 1.704 -1.994 0.452 + 9560TIP3 H134989 1.735 -1.908 0.483 + 9560TIP3 H234990 1.746 -1.995 0.363 + 9561TIP3 OH234991 2.839 -2.190 0.688 + 9561TIP3 H134992 2.760 -2.157 0.642 + 9561TIP3 H234993 2.908 -2.178 0.620 + 9562TIP3 OH234994 2.154 -2.424 0.402 + 9562TIP3 H134995 2.127 -2.516 0.384 + 9562TIP3 H234996 2.069 -2.382 0.427 + 9563TIP3 OH234997 2.954 -1.216 0.900 + 9563TIP3 H134998 2.921 -1.276 0.831 + 9563TIP3 H234999 2.916 -1.131 0.874 + 9564TIP3 OH235000 2.336 -1.471 -0.145 + 9564TIP3 H135001 2.263 -1.471 -0.208 + 9564TIP3 H235002 2.410 -1.504 -0.197 + 9565TIP3 OH235003 2.358 -1.706 -0.410 + 9565TIP3 H135004 2.441 -1.675 -0.372 + 9565TIP3 H235005 2.387 -1.755 -0.487 + 9566TIP3 OH235006 3.144 -1.585 0.733 + 9566TIP3 H135007 3.059 -1.537 0.735 + 9566TIP3 H235008 3.172 -1.571 0.641 + 9567TIP3 OH235009 2.718 -1.519 -0.041 + 9567TIP3 H135010 2.658 -1.478 0.023 + 9567TIP3 H235011 2.774 -1.572 0.018 + 9568TIP3 OH235012 2.694 -1.671 0.856 + 9568TIP3 H135013 2.688 -1.596 0.917 + 9568TIP3 H235014 2.626 -1.643 0.791 + 9569TIP3 OH235015 2.593 -1.583 -0.279 + 9569TIP3 H135016 2.642 -1.553 -0.199 + 9569TIP3 H235017 2.642 -1.534 -0.349 + 9570TIP3 OH235018 2.954 -2.412 -0.323 + 9570TIP3 H135019 2.863 -2.403 -0.288 + 9570TIP3 H235020 2.985 -2.320 -0.321 + 9571TIP3 OH235021 3.073 -0.943 -0.418 + 9571TIP3 H135022 3.119 -0.861 -0.439 + 9571TIP3 H235023 3.148 -1.006 -0.411 + 9572TIP3 OH235024 3.186 -0.942 1.073 + 9572TIP3 H135025 3.177 -1.032 1.038 + 9572TIP3 H235026 3.094 -0.909 1.051 + 9573TIP3 OH235027 2.910 -1.811 1.093 + 9573TIP3 H135028 2.845 -1.774 1.031 + 9573TIP3 H235029 2.904 -1.906 1.069 + 9574TIP3 OH235030 1.906 -2.303 0.480 + 9574TIP3 H135031 1.826 -2.313 0.425 + 9574TIP3 H235032 1.879 -2.228 0.535 + 9575TIP3 OH235033 2.346 -2.349 0.848 + 9575TIP3 H135034 2.398 -2.404 0.910 + 9575TIP3 H235035 2.255 -2.383 0.858 + 9576TIP3 OH235036 2.671 -1.967 0.909 + 9576TIP3 H135037 2.600 -1.985 0.973 + 9576TIP3 H235038 2.652 -1.876 0.879 + 9577TIP3 OH235039 2.764 -1.470 -0.472 + 9577TIP3 H135040 2.742 -1.492 -0.564 + 9577TIP3 H235041 2.860 -1.453 -0.480 + 9578TIP3 OH235042 2.332 -2.102 -0.425 + 9578TIP3 H135043 2.278 -2.110 -0.344 + 9578TIP3 H235044 2.286 -2.167 -0.482 + 9579TIP3 OH235045 1.896 -1.862 0.657 + 9579TIP3 H135046 1.812 -1.847 0.705 + 9579TIP3 H235047 1.889 -1.800 0.584 + 9580TIP3 OH235048 2.444 -1.752 -0.015 + 9580TIP3 H135049 2.394 -1.681 -0.056 + 9580TIP3 H235050 2.510 -1.773 -0.083 + 9581TIP3 OH235051 2.369 -1.734 1.138 + 9581TIP3 H135052 2.316 -1.811 1.167 + 9581TIP3 H235053 2.458 -1.755 1.174 + 9582TIP3 OH235054 2.532 -1.822 0.268 + 9582TIP3 H135055 2.503 -1.761 0.198 + 9582TIP3 H235056 2.548 -1.903 0.215 + 9583TIP3 OH235057 1.654 -1.802 0.796 + 9583TIP3 H135058 1.640 -1.752 0.877 + 9583TIP3 H235059 1.597 -1.879 0.809 + 9584TIP3 OH235060 1.974 -2.070 -0.527 + 9584TIP3 H135061 1.940 -2.091 -0.437 + 9584TIP3 H235062 1.900 -2.019 -0.563 + 9585TIP3 OH235063 1.314 -2.072 0.171 + 9585TIP3 H135064 1.376 -2.072 0.246 + 9585TIP3 H235065 1.371 -2.093 0.096 + 9586TIP3 OH235066 1.451 -1.996 -0.309 + 9586TIP3 H135067 1.518 -1.935 -0.344 + 9586TIP3 H235068 1.420 -1.946 -0.233 + 9587TIP3 OH235069 2.437 -1.652 0.723 + 9587TIP3 H135070 2.477 -1.723 0.668 + 9587TIP3 H235071 2.384 -1.703 0.786 + 9588TIP3 OH235072 2.137 -2.076 0.215 + 9588TIP3 H135073 2.044 -2.045 0.215 + 9588TIP3 H235074 2.160 -2.069 0.308 + 9589TIP3 OH235075 2.011 -1.925 -0.185 + 9589TIP3 H135076 2.074 -1.901 -0.116 + 9589TIP3 H235077 1.965 -1.843 -0.203 + 9590TIP3 OH235078 2.605 -2.152 0.518 + 9590TIP3 H135079 2.539 -2.147 0.590 + 9590TIP3 H235080 2.547 -2.184 0.446 + 9591TIP3 OH235081 1.684 -1.352 1.166 + 9591TIP3 H135082 1.737 -1.277 1.196 + 9591TIP3 H235083 1.596 -1.313 1.167 + 9592TIP3 OH235084 2.257 -1.788 0.389 + 9592TIP3 H135085 2.322 -1.834 0.334 + 9592TIP3 H235086 2.237 -1.854 0.458 + 9593TIP3 OH235087 2.171 -1.954 0.613 + 9593TIP3 H135088 2.084 -1.912 0.622 + 9593TIP3 H235089 2.216 -1.928 0.696 + 9594TIP3 OH235090 2.918 -1.404 0.672 + 9594TIP3 H135091 2.951 -1.359 0.594 + 9594TIP3 H235092 2.824 -1.415 0.646 + 9595TIP3 OH235093 2.597 -2.037 -0.415 + 9595TIP3 H135094 2.498 -2.045 -0.416 + 9595TIP3 H235095 2.611 -1.966 -0.349 + 9596TIP3 OH235096 2.662 -1.857 -0.204 + 9596TIP3 H135097 2.751 -1.870 -0.168 + 9596TIP3 H235098 2.668 -1.770 -0.247 + 9597TIP3 OH235099 2.104 -1.593 1.130 + 9597TIP3 H135100 2.064 -1.615 1.044 + 9597TIP3 H235101 2.198 -1.587 1.109 + 9598TIP3 OH235102 3.123 -1.855 -0.234 + 9598TIP3 H135103 3.067 -1.873 -0.313 + 9598TIP3 H235104 3.134 -1.759 -0.245 + 9599TIP3 OH235105 3.175 -1.254 1.049 + 9599TIP3 H135106 3.082 -1.228 1.034 + 9599TIP3 H235107 3.203 -1.265 0.957 + 9600TIP3 OH235108 2.669 -1.462 0.517 + 9600TIP3 H135109 2.572 -1.469 0.506 + 9600TIP3 H235110 2.700 -1.536 0.463 + 9601TIP3 OH235111 1.535 -2.074 0.880 + 9601TIP3 H135112 1.443 -2.060 0.857 + 9601TIP3 H235113 1.533 -2.164 0.916 + 9602TIP3 OH235114 2.446 -2.103 0.740 + 9602TIP3 H135115 2.506 -2.084 0.813 + 9602TIP3 H235116 2.394 -2.178 0.774 + 9603TIP3 OH235117 2.521 -2.171 -0.139 + 9603TIP3 H135118 2.521 -2.112 -0.216 + 9603TIP3 H235119 2.550 -2.111 -0.068 + 9604TIP3 OH235120 2.266 -1.973 -0.031 + 9604TIP3 H135121 2.328 -1.900 -0.014 + 9604TIP3 H235122 2.214 -1.977 0.052 + 9605TIP3 OH235123 2.287 -1.850 0.876 + 9605TIP3 H135124 2.297 -1.809 0.963 + 9605TIP3 H235125 2.331 -1.935 0.889 + 9606TIP3 OH235126 2.316 -2.262 0.063 + 9606TIP3 H135127 2.280 -2.187 0.114 + 9606TIP3 H235128 2.376 -2.217 0.001 + 9607TIP3 OH235129 1.867 -2.159 -0.280 + 9607TIP3 H135130 1.861 -2.087 -0.214 + 9607TIP3 H235131 1.944 -2.207 -0.246 + 9608TIP3 OH235132 2.921 -2.072 0.958 + 9608TIP3 H135133 2.825 -2.054 0.951 + 9608TIP3 H235134 2.935 -2.100 0.866 + 9609TIP3 OH235135 2.769 -1.689 0.358 + 9609TIP3 H135136 2.682 -1.727 0.334 + 9609TIP3 H235137 2.810 -1.763 0.407 + 9610TIP3 OH235138 1.636 -2.366 0.397 + 9610TIP3 H135139 1.619 -2.355 0.300 + 9610TIP3 H235140 1.577 -2.440 0.420 + 9611TIP3 OH235141 2.768 -0.891 -0.531 + 9611TIP3 H135142 2.813 -0.954 -0.475 + 9611TIP3 H235143 2.839 -0.858 -0.589 + 9612TIP3 OH235144 2.645 -1.346 0.936 + 9612TIP3 H135145 2.709 -1.293 0.886 + 9612TIP3 H235146 2.567 -1.288 0.932 + 9613TIP3 OH235147 1.505 -1.648 1.171 + 9613TIP3 H135148 1.595 -1.683 1.166 + 9613TIP3 H235149 1.515 -1.579 1.238 + 9614TIP3 OH235150 1.931 -1.692 0.924 + 9614TIP3 H135151 1.861 -1.632 0.952 + 9614TIP3 H235152 1.949 -1.664 0.833 + 9615TIP3 OH235153 2.469 -1.483 1.324 + 9615TIP3 H135154 2.509 -1.439 1.248 + 9615TIP3 H235155 2.398 -1.533 1.283 + 9616TIP3 OH235156 3.032 -1.442 -0.551 + 9616TIP3 H135157 3.021 -1.485 -0.637 + 9616TIP3 H235158 3.022 -1.347 -0.576 + 9617TIP3 OH235159 1.969 -1.988 1.026 + 9617TIP3 H135160 1.970 -2.056 0.956 + 9617TIP3 H235161 1.949 -1.908 0.975 + 9618TIP3 OH235162 1.999 -2.148 0.771 + 9618TIP3 H135163 2.050 -2.094 0.708 + 9618TIP3 H235164 1.908 -2.139 0.737 + 9619TIP3 OH235165 2.613 -1.812 1.285 + 9619TIP3 H135166 2.637 -1.904 1.305 + 9619TIP3 H235167 2.698 -1.767 1.289 + 9620TIP3 OH235168 2.712 -1.524 1.131 + 9620TIP3 H135169 2.671 -1.457 1.071 + 9620TIP3 H235170 2.799 -1.534 1.089 + 9621TIP3 OH235171 1.782 -1.804 1.208 + 9621TIP3 H135172 1.725 -1.883 1.207 + 9621TIP3 H235173 1.862 -1.836 1.163 + 9622TIP3 OH235174 2.071 -2.414 0.811 + 9622TIP3 H135175 2.055 -2.319 0.792 + 9622TIP3 H235176 2.003 -2.455 0.754 + 9623TIP3 OH235177 2.200 -1.960 1.186 + 9623TIP3 H135178 2.161 -1.975 1.274 + 9623TIP3 H235179 2.119 -1.974 1.131 + 9624TIP3 OH235180 2.453 -2.050 1.073 + 9624TIP3 H135181 2.364 -2.042 1.113 + 9624TIP3 H235182 2.496 -2.113 1.133 + 9625TIP3 OH235183 2.646 -2.204 1.252 + 9625TIP3 H135184 2.621 -2.298 1.264 + 9625TIP3 H235185 2.617 -2.163 1.335 + 9626TIP3 OH235186 1.661 -2.063 1.194 + 9626TIP3 H135187 1.633 -2.126 1.125 + 9626TIP3 H235188 1.618 -2.101 1.273 + 9627TIP3 OH235189 2.056 -2.465 1.091 + 9627TIP3 H135190 2.116 -2.541 1.094 + 9627TIP3 H235191 2.051 -2.449 0.995 + 9628TIP3 OH235192 2.150 -2.280 1.279 + 9628TIP3 H135193 2.120 -2.337 1.205 + 9628TIP3 H235194 2.083 -2.210 1.278 + 9629TIP3 OH235195 2.940 -1.202 1.279 + 9629TIP3 H135196 2.845 -1.192 1.299 + 9629TIP3 H235197 2.974 -1.115 1.304 + 9630TIP3 OH235198 3.132 -1.518 0.014 + 9630TIP3 H135199 3.052 -1.560 0.052 + 9630TIP3 H235200 3.184 -1.495 0.093 + 9631TIP3 OH235201 3.148 -1.548 -0.304 + 9631TIP3 H135202 3.090 -1.520 -0.377 + 9631TIP3 H235203 3.126 -1.485 -0.235 + 9632TIP3 OH235204 2.977 -1.814 -0.475 + 9632TIP3 H135205 2.993 -1.754 -0.549 + 9632TIP3 H235206 2.946 -1.895 -0.521 + 9633TIP3 OH235207 2.915 -1.686 0.116 + 9633TIP3 H135208 2.903 -1.780 0.096 + 9633TIP3 H235209 2.870 -1.677 0.203 + 9634TIP3 OH235210 2.974 -1.503 1.030 + 9634TIP3 H135211 3.051 -1.560 1.042 + 9634TIP3 H235212 3.012 -1.416 1.016 + 9635TIP3 OH235213 3.158 -1.691 1.138 + 9635TIP3 H135214 3.068 -1.728 1.128 + 9635TIP3 H235215 3.208 -1.774 1.146 + 9636TIP3 OH235216 2.916 -2.078 -0.555 + 9636TIP3 H135217 2.970 -2.131 -0.494 + 9636TIP3 H235218 2.834 -2.128 -0.566 + 9637TIP3 OH235219 2.902 -1.946 -0.056 + 9637TIP3 H135220 2.922 -2.041 -0.054 + 9637TIP3 H235221 2.981 -1.912 -0.103 + 9638TIP3 OH235222 2.919 -1.894 0.481 + 9638TIP3 H135223 3.014 -1.877 0.481 + 9638TIP3 H235224 2.899 -1.886 0.576 + 9639TIP3 OH235225 2.938 -1.815 0.761 + 9639TIP3 H135226 2.850 -1.783 0.789 + 9639TIP3 H235227 2.986 -1.731 0.751 + 9640TIP3 OH235228 1.364 -1.925 1.170 + 9640TIP3 H135229 1.442 -1.918 1.115 + 9640TIP3 H235230 1.306 -1.982 1.118 + 9641TIP3 OH235231 3.197 -2.402 1.296 + 9641TIP3 H135232 3.233 -2.473 1.240 + 9641TIP3 H235233 3.194 -2.327 1.234 + 9642TIP3 OH235234 2.945 -2.229 -0.063 + 9642TIP3 H135235 2.947 -2.261 0.029 + 9642TIP3 H235236 2.866 -2.276 -0.097 + 9643TIP3 OH235237 1.457 -2.121 0.420 + 9643TIP3 H135238 1.510 -2.203 0.420 + 9643TIP3 H235239 1.526 -2.056 0.437 + 9644TIP3 OH235240 1.349 -1.821 0.508 + 9644TIP3 H135241 1.377 -1.843 0.419 + 9644TIP3 H235242 1.382 -1.731 0.518 + 9645TIP3 OH235243 3.130 -2.200 1.118 + 9645TIP3 H135244 3.042 -2.158 1.123 + 9645TIP3 H235245 3.117 -2.255 1.038 + 9646TIP3 OH235246 3.144 -2.185 -0.391 + 9646TIP3 H135247 3.170 -2.262 -0.444 + 9646TIP3 H235248 3.222 -2.128 -0.396 + 9647TIP3 OH235249 1.353 -2.211 -0.088 + 9647TIP3 H135250 1.262 -2.192 -0.115 + 9647TIP3 H235251 1.405 -2.150 -0.141 + 9648TIP3 OH235252 1.368 -2.313 0.734 + 9648TIP3 H135253 1.298 -2.351 0.788 + 9648TIP3 H235254 1.318 -2.258 0.670 + 9649TIP3 OH235255 3.018 -2.376 0.916 + 9649TIP3 H135256 2.937 -2.356 0.866 + 9649TIP3 H235257 3.038 -2.466 0.882 + 9650TIP3 OH235258 2.368 -2.230 0.373 + 9650TIP3 H135259 2.290 -2.287 0.380 + 9650TIP3 H235260 2.408 -2.263 0.291 + 9651TIP3 OH235261 2.855 -2.424 0.410 + 9651TIP3 H135262 2.929 -2.379 0.366 + 9651TIP3 H235263 2.779 -2.399 0.355 + 9652TIP3 OH235264 3.069 -2.316 0.203 + 9652TIP3 H135265 3.134 -2.355 0.142 + 9652TIP3 H235266 3.092 -2.222 0.203 + 9653TIP3 OH235267 1.593 -2.349 0.132 + 9653TIP3 H135268 1.524 -2.346 0.063 + 9653TIP3 H235269 1.667 -2.386 0.084 + 9654TIP3 OH235270 1.478 -2.405 -0.298 + 9654TIP3 H135271 1.527 -2.336 -0.347 + 9654TIP3 H235272 1.428 -2.350 -0.235 + 9655TIP3 OH235273 2.055 -2.396 0.106 + 9655TIP3 H135274 2.132 -2.339 0.096 + 9655TIP3 H235275 2.029 -2.376 0.197 + 9656TIP3 OH235276 2.615 -2.373 0.251 + 9656TIP3 H135277 2.622 -2.380 0.155 + 9656TIP3 H235278 2.560 -2.450 0.273 + 9657TIP3 OH235279 2.716 -2.369 -0.156 + 9657TIP3 H135280 2.636 -2.313 -0.164 + 9657TIP3 H235281 2.676 -2.457 -0.144 + 9658TIP3 OH235282 1.657 -2.220 -0.458 + 9658TIP3 H135283 1.725 -2.274 -0.502 + 9658TIP3 H235284 1.709 -2.186 -0.382 + 9659TIP3 OH235285 2.170 -2.214 -0.196 + 9659TIP3 H135286 2.182 -2.264 -0.114 + 9659TIP3 H235287 2.161 -2.123 -0.163 + 9660TIP3 OH235288 1.575 -2.330 1.067 + 9660TIP3 H135289 1.536 -2.411 1.105 + 9660TIP3 H235290 1.667 -2.338 1.096 + 9661TIP3 OH235291 1.816 -2.392 1.247 + 9661TIP3 H135292 1.896 -2.427 1.204 + 9661TIP3 H235293 1.778 -2.473 1.286 + 9662TIP3 OH235294 2.625 -2.484 1.262 + 9662TIP3 H135295 2.630 -2.524 1.350 + 9662TIP3 H235296 2.719 -2.486 1.235 + 9663TIP3 OH235297 4.209 -1.566 0.453 + 9663TIP3 H135298 4.283 -1.547 0.514 + 9663TIP3 H235299 4.257 -1.573 0.370 + 9664TIP3 OH235300 3.519 -1.590 0.668 + 9664TIP3 H135301 3.570 -1.648 0.724 + 9664TIP3 H235302 3.583 -1.520 0.647 + 9665TIP3 OH235303 3.593 -1.109 0.459 + 9665TIP3 H135304 3.560 -1.200 0.446 + 9665TIP3 H235305 3.687 -1.124 0.477 + 9666TIP3 OH235306 3.279 -1.768 0.012 + 9666TIP3 H135307 3.233 -1.683 0.011 + 9666TIP3 H235308 3.213 -1.825 -0.029 + 9667TIP3 OH235309 3.356 -1.519 0.201 + 9667TIP3 H135310 3.360 -1.605 0.246 + 9667TIP3 H235311 3.432 -1.523 0.143 + 9668TIP3 OH235312 4.122 -1.288 0.518 + 9668TIP3 H135313 4.153 -1.365 0.467 + 9668TIP3 H235314 4.204 -1.259 0.560 + 9669TIP3 OH235315 3.743 -2.049 0.267 + 9669TIP3 H135316 3.755 -1.965 0.218 + 9669TIP3 H235317 3.711 -2.106 0.194 + 9670TIP3 OH235318 3.420 -1.772 0.317 + 9670TIP3 H135319 3.470 -1.834 0.371 + 9670TIP3 H235320 3.412 -1.821 0.233 + 9671TIP3 OH235321 3.952 -1.643 0.255 + 9671TIP3 H135322 4.026 -1.692 0.298 + 9671TIP3 H235323 3.900 -1.717 0.219 + 9672TIP3 OH235324 3.628 -2.171 0.682 + 9672TIP3 H135325 3.582 -2.132 0.606 + 9672TIP3 H235326 3.561 -2.158 0.752 + 9673TIP3 OH235327 3.910 -1.389 0.693 + 9673TIP3 H135328 3.842 -1.323 0.720 + 9673TIP3 H235329 3.981 -1.331 0.659 + 9674TIP3 OH235330 3.586 -1.966 0.476 + 9674TIP3 H135331 3.656 -1.911 0.513 + 9674TIP3 H235332 3.636 -2.009 0.403 + 9675TIP3 OH235333 3.710 -1.201 0.768 + 9675TIP3 H135334 3.714 -1.112 0.729 + 9675TIP3 H235335 3.623 -1.195 0.812 + 9676TIP3 OH235336 4.044 -2.426 0.398 + 9676TIP3 H135337 4.017 -2.520 0.395 + 9676TIP3 H235338 3.964 -2.384 0.434 + 9677TIP3 OH235339 4.278 -1.690 -0.436 + 9677TIP3 H135340 4.332 -1.715 -0.358 + 9677TIP3 H235341 4.285 -1.770 -0.489 + 9678TIP3 OH235342 3.768 -1.453 0.145 + 9678TIP3 H135343 3.718 -1.500 0.076 + 9678TIP3 H235344 3.815 -1.525 0.192 + 9679TIP3 OH235345 3.896 -1.120 0.435 + 9679TIP3 H135346 3.890 -1.151 0.344 + 9679TIP3 H235347 3.979 -1.160 0.466 + 9680TIP3 OH235348 3.810 -1.576 0.507 + 9680TIP3 H135349 3.871 -1.574 0.432 + 9680TIP3 H235350 3.850 -1.508 0.566 + 9681TIP3 OH235351 3.899 -1.139 0.989 + 9681TIP3 H135352 3.851 -1.069 1.036 + 9681TIP3 H235353 3.837 -1.160 0.917 + 9682TIP3 OH235354 4.239 -0.929 0.079 + 9682TIP3 H135355 4.297 -0.883 0.143 + 9682TIP3 H235356 4.202 -0.855 0.030 + 9683TIP3 OH235357 3.710 -0.921 1.071 + 9683TIP3 H135358 3.704 -0.914 0.974 + 9683TIP3 H235359 3.619 -0.946 1.097 + 9684TIP3 OH235360 3.683 -1.561 -0.103 + 9684TIP3 H135361 3.636 -1.492 -0.154 + 9684TIP3 H235362 3.626 -1.638 -0.121 + 9685TIP3 OH235363 3.261 -1.328 0.784 + 9685TIP3 H135364 3.229 -1.314 0.693 + 9685TIP3 H235365 3.245 -1.423 0.791 + 9686TIP3 OH235366 4.174 -1.037 0.941 + 9686TIP3 H135367 4.182 -0.946 0.973 + 9686TIP3 H235368 4.082 -1.061 0.959 + 9687TIP3 OH235369 4.183 -0.655 -0.074 + 9687TIP3 H135370 4.205 -0.648 -0.168 + 9687TIP3 H235371 4.205 -0.568 -0.038 + 9688TIP3 OH235372 3.470 -1.150 0.900 + 9688TIP3 H135373 3.496 -1.198 0.981 + 9688TIP3 H235374 3.396 -1.204 0.867 + 9689TIP3 OH235375 3.798 -2.306 0.480 + 9689TIP3 H135376 3.717 -2.318 0.428 + 9689TIP3 H235377 3.769 -2.237 0.541 + 9690TIP3 OH235378 4.232 -2.373 0.908 + 9690TIP3 H135379 4.246 -2.445 0.972 + 9690TIP3 H235380 4.142 -2.393 0.877 + 9691TIP3 OH235381 4.233 -2.095 -0.417 + 9691TIP3 H135382 4.170 -2.115 -0.346 + 9691TIP3 H235383 4.205 -2.157 -0.485 + 9692TIP3 OH235384 3.784 -1.829 0.634 + 9692TIP3 H135385 3.706 -1.828 0.690 + 9692TIP3 H235386 3.787 -1.739 0.595 + 9693TIP3 OH235387 3.771 -1.813 0.105 + 9693TIP3 H135388 3.676 -1.833 0.094 + 9693TIP3 H235389 3.806 -1.847 0.020 + 9694TIP3 OH235390 -4.346 -1.780 -0.191 + 9694TIP3 H135391 -4.395 -1.709 -0.147 + 9694TIP3 H235392 -4.271 -1.789 -0.129 + 9695TIP3 OH235393 4.247 -1.740 1.145 + 9695TIP3 H135394 4.195 -1.822 1.159 + 9695TIP3 H235395 4.337 -1.779 1.143 + 9696TIP3 OH235396 3.866 -2.047 -0.532 + 9696TIP3 H135397 3.821 -2.089 -0.456 + 9696TIP3 H235398 3.791 -2.030 -0.592 + 9697TIP3 OH235399 3.208 -2.054 0.169 + 9697TIP3 H135400 3.263 -2.076 0.247 + 9697TIP3 H235401 3.246 -2.107 0.097 + 9698TIP3 OH235402 3.364 -2.019 -0.254 + 9698TIP3 H135403 3.412 -1.973 -0.325 + 9698TIP3 H235404 3.289 -1.959 -0.240 + 9699TIP3 OH235405 4.340 -1.684 0.749 + 9699TIP3 H135406 4.378 -1.745 0.683 + 9699TIP3 H235407 4.274 -1.743 0.788 + 9700TIP3 OH235408 4.050 -2.077 0.212 + 9700TIP3 H135409 3.956 -2.078 0.235 + 9700TIP3 H235410 4.091 -2.071 0.300 + 9701TIP3 OH235411 3.513 -1.935 0.076 + 9701TIP3 H135412 3.426 -1.913 0.039 + 9701TIP3 H235413 3.534 -2.019 0.032 + 9702TIP3 OH235414 3.873 -1.896 -0.144 + 9702TIP3 H135415 3.970 -1.899 -0.151 + 9702TIP3 H235416 3.843 -1.857 -0.229 + 9703TIP3 OH235417 3.724 -1.784 -0.368 + 9703TIP3 H135418 3.662 -1.810 -0.438 + 9703TIP3 H235419 3.799 -1.752 -0.422 + 9704TIP3 OH235420 3.582 -1.345 1.102 + 9704TIP3 H135421 3.651 -1.327 1.168 + 9704TIP3 H235422 3.502 -1.335 1.157 + 9705TIP3 OH235423 4.146 -1.842 0.349 + 9705TIP3 H135424 4.225 -1.888 0.318 + 9705TIP3 H235425 4.158 -1.850 0.446 + 9706TIP3 OH235426 3.686 -2.168 0.016 + 9706TIP3 H135427 3.624 -2.241 0.029 + 9706TIP3 H235428 3.762 -2.213 -0.024 + 9707TIP3 OH235429 4.045 -1.970 0.623 + 9707TIP3 H135430 3.974 -1.905 0.618 + 9707TIP3 H235431 4.102 -1.933 0.693 + 9708TIP3 OH235432 4.187 -1.340 0.937 + 9708TIP3 H135433 4.195 -1.348 1.032 + 9708TIP3 H235434 4.214 -1.249 0.920 + 9709TIP3 OH235435 3.578 -1.396 0.407 + 9709TIP3 H135436 3.624 -1.388 0.322 + 9709TIP3 H235437 3.595 -1.488 0.430 + 9710TIP3 OH235438 4.266 -1.211 -0.278 + 9710TIP3 H135439 4.254 -1.116 -0.256 + 9710TIP3 H235440 4.174 -1.240 -0.277 + 9711TIP3 OH235441 3.992 -1.622 1.100 + 9711TIP3 H135442 3.995 -1.627 1.002 + 9711TIP3 H235443 4.086 -1.638 1.119 + 9712TIP3 OH235444 3.817 -1.061 0.113 + 9712TIP3 H135445 3.859 -0.974 0.114 + 9712TIP3 H235446 3.724 -1.036 0.108 + 9713TIP3 OH235447 3.408 -1.578 -0.416 + 9713TIP3 H135448 3.460 -1.505 -0.380 + 9713TIP3 H235449 3.318 -1.554 -0.386 + 9714TIP3 OH235450 3.981 -1.313 0.033 + 9714TIP3 H135451 3.998 -1.220 0.057 + 9714TIP3 H235452 3.918 -1.335 0.105 + 9715TIP3 OH235453 4.021 -0.857 0.719 + 9715TIP3 H135454 4.077 -0.785 0.683 + 9715TIP3 H235455 4.087 -0.909 0.766 + 9716TIP3 OH235456 3.827 -0.759 0.036 + 9716TIP3 H135457 3.738 -0.743 0.068 + 9716TIP3 H235458 3.873 -0.676 0.063 + 9717TIP3 OH235459 3.446 -2.072 0.881 + 9717TIP3 H135460 3.356 -2.044 0.853 + 9717TIP3 H235461 3.428 -2.159 0.919 + 9718TIP3 OH235462 3.427 -0.900 0.709 + 9718TIP3 H135463 3.443 -0.995 0.705 + 9718TIP3 H235464 3.438 -0.881 0.802 + 9719TIP3 OH235465 3.994 -1.048 -0.575 + 9719TIP3 H135466 4.025 -1.120 -0.634 + 9719TIP3 H235467 3.965 -1.100 -0.498 + 9720TIP3 OH235468 3.925 -1.136 -0.277 + 9720TIP3 H135469 3.925 -1.151 -0.182 + 9720TIP3 H235470 3.916 -1.039 -0.279 + 9721TIP3 OH235471 3.554 -1.337 -0.244 + 9721TIP3 H135472 3.471 -1.301 -0.211 + 9721TIP3 H235473 3.591 -1.258 -0.288 + 9722TIP3 OH235474 4.332 -2.066 0.792 + 9722TIP3 H135475 4.394 -2.139 0.805 + 9722TIP3 H235476 4.273 -2.105 0.726 + 9723TIP3 OH235477 4.169 -0.943 -0.252 + 9723TIP3 H135478 4.091 -0.890 -0.228 + 9723TIP3 H235479 4.215 -0.882 -0.310 + 9724TIP3 OH235480 4.137 -1.947 -0.032 + 9724TIP3 H135481 4.232 -1.939 -0.023 + 9724TIP3 H235482 4.111 -1.983 0.055 + 9725TIP3 OH235483 4.164 -1.874 0.877 + 9725TIP3 H135484 4.189 -1.831 0.960 + 9725TIP3 H235485 4.230 -1.947 0.871 + 9726TIP3 OH235486 4.193 -2.269 0.074 + 9726TIP3 H135487 4.168 -2.191 0.128 + 9726TIP3 H235488 4.272 -2.238 0.027 + 9727TIP3 OH235489 3.889 -0.841 -0.243 + 9727TIP3 H135490 3.891 -0.760 -0.299 + 9727TIP3 H235491 3.873 -0.803 -0.155 + 9728TIP3 OH235492 3.768 -2.162 -0.300 + 9728TIP3 H135493 3.766 -2.090 -0.236 + 9728TIP3 H235494 3.847 -2.213 -0.274 + 9729TIP3 OH235495 3.622 -1.085 -0.374 + 9729TIP3 H135496 3.684 -1.012 -0.357 + 9729TIP3 H235497 3.664 -1.126 -0.451 + 9730TIP3 OH235498 3.424 -1.855 -0.475 + 9730TIP3 H135499 3.429 -1.760 -0.454 + 9730TIP3 H235500 3.341 -1.861 -0.525 + 9731TIP3 OH235501 3.517 -2.352 0.401 + 9731TIP3 H135502 3.498 -2.355 0.305 + 9731TIP3 H235503 3.483 -2.438 0.431 + 9732TIP3 OH235504 3.350 -0.709 1.137 + 9732TIP3 H135505 3.397 -0.743 1.215 + 9732TIP3 H235506 3.296 -0.787 1.110 + 9733TIP3 OH235507 3.811 -0.809 1.323 + 9733TIP3 H135508 3.882 -0.872 1.341 + 9733TIP3 H235509 3.789 -0.832 1.231 + 9734TIP3 OH235510 4.230 -0.883 -0.548 + 9734TIP3 H135511 4.145 -0.931 -0.544 + 9734TIP3 H235512 4.290 -0.958 -0.564 + 9735TIP3 OH235513 3.345 -1.351 1.247 + 9735TIP3 H135514 3.328 -1.446 1.237 + 9735TIP3 H235515 3.270 -1.314 1.195 + 9736TIP3 OH235516 3.766 -1.309 -0.534 + 9736TIP3 H135517 3.773 -1.395 -0.490 + 9736TIP3 H235518 3.846 -1.310 -0.590 + 9737TIP3 OH235519 3.999 -1.332 1.190 + 9737TIP3 H135520 3.982 -1.293 1.102 + 9737TIP3 H235521 4.016 -1.425 1.170 + 9738TIP3 OH235522 4.265 -1.173 -0.586 + 9738TIP3 H135523 4.283 -1.165 -0.491 + 9738TIP3 H235524 4.246 -1.269 -0.594 + 9739TIP3 OH235525 3.721 -1.668 0.900 + 9739TIP3 H135526 3.753 -1.605 0.967 + 9739TIP3 H235527 3.804 -1.682 0.851 + 9740TIP3 OH235528 3.983 -1.668 -0.458 + 9740TIP3 H135529 3.960 -1.670 -0.552 + 9740TIP3 H235530 4.080 -1.668 -0.463 + 9741TIP3 OH235531 4.278 -1.476 1.285 + 9741TIP3 H135532 4.353 -1.501 1.230 + 9741TIP3 H235533 4.270 -1.556 1.339 + 9742TIP3 OH235534 3.856 -1.994 1.031 + 9742TIP3 H135535 3.862 -2.064 0.963 + 9742TIP3 H235536 3.849 -1.916 0.976 + 9743TIP3 OH235537 3.885 -2.143 0.777 + 9743TIP3 H135538 3.936 -2.093 0.710 + 9743TIP3 H235539 3.795 -2.147 0.739 + 9744TIP3 OH235540 4.050 -1.607 0.813 + 9744TIP3 H135541 4.130 -1.617 0.758 + 9744TIP3 H235542 4.025 -1.516 0.790 + 9745TIP3 OH235543 3.655 -1.799 1.170 + 9745TIP3 H135544 3.609 -1.870 1.219 + 9745TIP3 H235545 3.746 -1.834 1.168 + 9746TIP3 OH235546 3.971 -2.409 0.810 + 9746TIP3 H135547 3.946 -2.316 0.793 + 9746TIP3 H235548 3.905 -2.457 0.755 + 9747TIP3 OH235549 4.101 -1.962 1.185 + 9747TIP3 H135550 4.068 -1.994 1.271 + 9747TIP3 H235551 4.028 -1.989 1.127 + 9748TIP3 OH235552 3.536 -2.065 1.193 + 9748TIP3 H135553 3.530 -2.139 1.129 + 9748TIP3 H235554 3.519 -2.112 1.277 + 9749TIP3 OH235555 3.947 -2.462 1.093 + 9749TIP3 H135556 4.004 -2.540 1.098 + 9749TIP3 H235557 3.943 -2.449 0.996 + 9750TIP3 OH235558 4.037 -2.280 1.285 + 9750TIP3 H135559 4.011 -2.339 1.211 + 9750TIP3 H235560 3.968 -2.213 1.281 + 9751TIP3 OH235561 3.957 -0.584 -0.373 + 9751TIP3 H135562 4.052 -0.568 -0.366 + 9751TIP3 H235563 3.936 -0.531 -0.452 + 9752TIP3 OH235564 3.322 -1.131 -0.420 + 9752TIP3 H135565 3.415 -1.115 -0.399 + 9752TIP3 H235566 3.325 -1.210 -0.477 + 9753TIP3 OH235567 3.270 -1.479 0.499 + 9753TIP3 H135568 3.281 -1.459 0.405 + 9753TIP3 H235569 3.362 -1.474 0.530 + 9754TIP3 OH235570 3.283 -1.942 1.134 + 9754TIP3 H135571 3.370 -1.985 1.142 + 9754TIP3 H235572 3.224 -2.020 1.135 + 9755TIP3 OH235573 3.349 -2.108 0.411 + 9755TIP3 H135574 3.390 -2.196 0.419 + 9755TIP3 H235575 3.419 -2.051 0.449 + 9756TIP3 OH235576 3.208 -1.833 0.525 + 9756TIP3 H135577 3.251 -1.851 0.440 + 9756TIP3 H235578 3.247 -1.747 0.547 + 9757TIP3 OH235579 3.250 -2.203 -0.072 + 9757TIP3 H135580 3.156 -2.206 -0.098 + 9757TIP3 H235581 3.290 -2.149 -0.143 + 9758TIP3 OH235582 3.258 -2.317 0.737 + 9758TIP3 H135583 3.187 -2.348 0.796 + 9758TIP3 H235584 3.206 -2.268 0.671 + 9759TIP3 OH235585 3.446 -1.016 1.201 + 9759TIP3 H135586 3.372 -1.008 1.138 + 9759TIP3 H235587 3.401 -1.010 1.285 + 9760TIP3 OH235588 3.748 -0.914 0.779 + 9760TIP3 H135589 3.706 -0.836 0.736 + 9760TIP3 H235590 3.842 -0.897 0.756 + 9761TIP3 OH235591 4.219 -0.749 1.062 + 9761TIP3 H135592 4.206 -0.786 1.150 + 9761TIP3 H235593 4.314 -0.728 1.066 + 9762TIP3 OH235594 3.459 -0.581 0.798 + 9762TIP3 H135595 3.385 -0.552 0.744 + 9762TIP3 H235596 3.416 -0.608 0.880 + 9763TIP3 OH235597 3.725 -0.637 0.670 + 9763TIP3 H135598 3.636 -0.616 0.705 + 9763TIP3 H235599 3.731 -0.574 0.596 + 9764TIP3 OH235600 4.194 -0.660 0.618 + 9764TIP3 H135601 4.178 -0.612 0.535 + 9764TIP3 H235602 4.261 -0.605 0.660 + 9765TIP3 OH235603 3.624 -0.854 0.312 + 9765TIP3 H135604 3.591 -0.930 0.364 + 9765TIP3 H235605 3.698 -0.824 0.368 + 9766TIP3 OH235606 3.908 -0.811 0.430 + 9766TIP3 H135607 3.921 -0.904 0.408 + 9766TIP3 H235608 3.913 -0.813 0.527 + 9767TIP3 OH235609 4.259 -2.254 0.364 + 9767TIP3 H135610 4.180 -2.310 0.377 + 9767TIP3 H235611 4.300 -2.297 0.289 + 9768TIP3 OH235612 3.482 -2.355 0.117 + 9768TIP3 H135613 3.395 -2.366 0.074 + 9768TIP3 H235614 3.521 -2.443 0.103 + 9769TIP3 OH235615 3.369 -2.409 -0.290 + 9769TIP3 H135616 3.412 -2.342 -0.347 + 9769TIP3 H235617 3.317 -2.354 -0.230 + 9770TIP3 OH235618 3.932 -2.368 0.106 + 9770TIP3 H135619 4.027 -2.345 0.098 + 9770TIP3 H235620 3.926 -2.385 0.201 + 9771TIP3 OH235621 3.531 -2.225 -0.449 + 9771TIP3 H135622 3.590 -2.279 -0.504 + 9771TIP3 H235623 3.593 -2.192 -0.382 + 9772TIP3 OH235624 4.079 -2.199 -0.191 + 9772TIP3 H135625 4.067 -2.268 -0.123 + 9772TIP3 H235626 4.049 -2.119 -0.145 + 9773TIP3 OH235627 4.264 -0.650 -0.366 + 9773TIP3 H135628 4.350 -0.608 -0.384 + 9773TIP3 H235629 4.249 -0.704 -0.446 + 9774TIP3 OH235630 3.464 -2.323 1.074 + 9774TIP3 H135631 3.418 -2.404 1.102 + 9774TIP3 H235632 3.555 -2.347 1.094 + 9775TIP3 OH235633 3.702 -2.392 1.247 + 9775TIP3 H135634 3.782 -2.430 1.206 + 9775TIP3 H235635 3.662 -2.472 1.287 + 9776TIP3 OH235636 3.520 -0.725 -0.493 + 9776TIP3 H135637 3.502 -0.680 -0.409 + 9776TIP3 H235638 3.606 -0.766 -0.479 + 9777TIP3 OH235639 -3.161 0.406 0.146 + 9777TIP3 H135640 -3.163 0.503 0.151 + 9777TIP3 H235641 -3.236 0.388 0.088 + 9778TIP3 OH235642 -3.267 0.351 0.456 + 9778TIP3 H135643 -3.272 0.287 0.528 + 9778TIP3 H235644 -3.293 0.295 0.381 + 9779TIP3 OH235645 -4.031 0.308 0.617 + 9779TIP3 H135646 -4.032 0.233 0.680 + 9779TIP3 H235647 -3.957 0.360 0.650 + 9780TIP3 OH235648 -2.903 0.625 0.283 + 9780TIP3 H135649 -2.941 0.551 0.333 + 9780TIP3 H235650 -2.876 0.684 0.354 + 9781TIP3 OH235651 -3.960 0.768 0.471 + 9781TIP3 H135652 -3.988 0.679 0.440 + 9781TIP3 H235653 -3.865 0.753 0.482 + 9782TIP3 OH235654 -4.182 0.190 -0.072 + 9782TIP3 H135655 -4.218 0.267 -0.025 + 9782TIP3 H235656 -4.221 0.119 -0.020 + 9783TIP3 OH235657 -4.211 0.349 0.181 + 9783TIP3 H135658 -4.182 0.281 0.244 + 9783TIP3 H235659 -4.128 0.387 0.150 + 9784TIP3 OH235660 -3.197 1.161 0.340 + 9784TIP3 H135661 -3.141 1.088 0.307 + 9784TIP3 H235662 -3.230 1.125 0.424 + 9785TIP3 OH235663 -3.425 0.599 0.510 + 9785TIP3 H135664 -3.395 0.529 0.449 + 9785TIP3 H235665 -3.342 0.613 0.559 + 9786TIP3 OH235666 -3.092 0.027 0.560 + 9786TIP3 H135667 -3.088 -0.071 0.562 + 9786TIP3 H235668 -3.108 0.041 0.465 + 9787TIP3 OH235669 -3.809 -0.157 0.263 + 9787TIP3 H135670 -3.785 -0.076 0.214 + 9787TIP3 H235671 -3.833 -0.217 0.191 + 9788TIP3 OH235672 -3.020 -0.150 0.104 + 9788TIP3 H135673 -2.970 -0.199 0.171 + 9788TIP3 H235674 -2.951 -0.103 0.055 + 9789TIP3 OH235675 -4.137 0.108 0.322 + 9789TIP3 H135676 -4.076 0.064 0.383 + 9789TIP3 H235677 -4.121 0.056 0.241 + 9790TIP3 OH235678 -3.593 0.244 0.266 + 9790TIP3 H135679 -3.521 0.189 0.303 + 9790TIP3 H235680 -3.642 0.179 0.213 + 9791TIP3 OH235681 -3.921 -0.288 0.690 + 9791TIP3 H135682 -3.956 -0.251 0.607 + 9791TIP3 H235683 -3.985 -0.256 0.755 + 9792TIP3 OH235684 -3.161 0.697 0.017 + 9792TIP3 H135685 -3.206 0.660 -0.060 + 9792TIP3 H235686 -3.216 0.775 0.038 + 9793TIP3 OH235687 -3.622 0.502 0.697 + 9793TIP3 H135688 -3.697 0.560 0.721 + 9793TIP3 H235689 -3.563 0.562 0.648 + 9794TIP3 OH235690 -3.957 -0.078 0.477 + 9794TIP3 H135691 -3.888 -0.023 0.518 + 9794TIP3 H235692 -3.903 -0.120 0.406 + 9795TIP3 OH235693 -3.827 0.688 0.772 + 9795TIP3 H135694 -3.830 0.777 0.732 + 9795TIP3 H235695 -3.917 0.682 0.809 + 9796TIP3 OH235696 -2.842 0.802 0.534 + 9796TIP3 H135697 -2.939 0.812 0.534 + 9796TIP3 H235698 -2.815 0.890 0.503 + 9797TIP3 OH235699 -3.017 0.997 0.196 + 9797TIP3 H135700 -2.973 0.917 0.160 + 9797TIP3 H235701 -2.952 1.066 0.174 + 9798TIP3 OH235702 -2.871 0.781 0.042 + 9798TIP3 H135703 -2.934 0.738 -0.017 + 9798TIP3 H235704 -2.875 0.723 0.120 + 9799TIP3 OH235705 -3.295 0.362 -0.129 + 9799TIP3 H135706 -3.366 0.416 -0.170 + 9799TIP3 H235707 -3.227 0.363 -0.198 + 9800TIP3 OH235708 -3.266 0.177 -0.424 + 9800TIP3 H135709 -3.194 0.207 -0.366 + 9800TIP3 H235710 -3.218 0.116 -0.482 + 9801TIP3 OH235711 -2.946 0.366 -0.027 + 9801TIP3 H135712 -3.014 0.378 0.043 + 9801TIP3 H235713 -2.883 0.306 0.018 + 9802TIP3 OH235714 -2.941 0.194 0.856 + 9802TIP3 H135715 -2.945 0.268 0.918 + 9802TIP3 H235716 -3.010 0.221 0.792 + 9803TIP3 OH235717 -3.784 0.435 0.156 + 9803TIP3 H135718 -3.818 0.400 0.071 + 9803TIP3 H235719 -3.721 0.365 0.182 + 9804TIP3 OH235720 -3.648 0.774 0.432 + 9804TIP3 H135721 -3.662 0.741 0.342 + 9804TIP3 H235722 -3.568 0.725 0.459 + 9805TIP3 OH235723 -3.730 0.317 0.505 + 9805TIP3 H135724 -3.674 0.315 0.424 + 9805TIP3 H235725 -3.684 0.382 0.561 + 9806TIP3 OH235726 -3.131 0.867 0.561 + 9806TIP3 H135727 -3.129 0.933 0.632 + 9806TIP3 H235728 -3.151 0.784 0.607 + 9807TIP3 OH235729 -3.642 0.747 0.988 + 9807TIP3 H135730 -3.695 0.813 1.035 + 9807TIP3 H235731 -3.705 0.719 0.918 + 9808TIP3 OH235732 -3.046 0.308 -0.284 + 9808TIP3 H135733 -3.002 0.332 -0.200 + 9808TIP3 H235734 -2.991 0.356 -0.350 + 9809TIP3 OH235735 -3.954 0.380 0.905 + 9809TIP3 H135736 -3.948 0.441 0.981 + 9809TIP3 H235737 -4.050 0.378 0.890 + 9810TIP3 OH235738 -3.297 0.963 0.078 + 9810TIP3 H135739 -3.258 0.993 0.161 + 9810TIP3 H235740 -3.354 1.037 0.052 + 9811TIP3 OH235741 -3.835 0.963 1.072 + 9811TIP3 H135742 -3.841 0.968 0.975 + 9811TIP3 H235743 -3.927 0.944 1.098 + 9812TIP3 OH235744 -2.696 -0.522 -0.349 + 9812TIP3 H135745 -2.764 -0.532 -0.279 + 9812TIP3 H235746 -2.642 -0.451 -0.314 + 9813TIP3 OH235747 -3.895 0.313 -0.095 + 9813TIP3 H135748 -3.922 0.397 -0.139 + 9813TIP3 H235749 -3.973 0.258 -0.115 + 9814TIP3 OH235750 -4.267 0.591 0.762 + 9814TIP3 H135751 -4.286 0.558 0.672 + 9814TIP3 H235752 -4.306 0.520 0.815 + 9815TIP3 OH235753 -4.284 0.866 0.463 + 9815TIP3 H135754 -4.197 0.826 0.476 + 9815TIP3 H235755 -4.296 0.920 0.541 + 9816TIP3 OH235756 -2.450 0.924 1.041 + 9816TIP3 H135757 -2.466 0.829 1.027 + 9816TIP3 H235758 -2.533 0.952 1.083 + 9817TIP3 OH235759 -3.379 0.852 0.931 + 9817TIP3 H135760 -3.372 0.934 0.983 + 9817TIP3 H235761 -3.469 0.821 0.953 + 9818TIP3 OH235762 -3.359 1.243 -0.063 + 9818TIP3 H135763 -3.354 1.232 -0.160 + 9818TIP3 H235764 -3.333 1.335 -0.049 + 9819TIP3 OH235765 -3.984 1.145 0.092 + 9819TIP3 H135766 -3.962 1.100 0.175 + 9819TIP3 H235767 -4.052 1.083 0.058 + 9820TIP3 OH235768 -3.014 1.172 -0.363 + 9820TIP3 H135769 -2.957 1.108 -0.410 + 9820TIP3 H235770 -3.020 1.131 -0.275 + 9821TIP3 OH235771 -3.079 1.126 -0.072 + 9821TIP3 H135772 -3.176 1.127 -0.063 + 9821TIP3 H235773 -3.060 1.047 -0.019 + 9822TIP3 OH235774 -2.767 0.062 1.085 + 9822TIP3 H135775 -2.814 0.102 1.010 + 9822TIP3 H235776 -2.770 -0.031 1.059 + 9823TIP3 OH235777 -4.074 0.732 0.912 + 9823TIP3 H135778 -4.042 0.671 0.981 + 9823TIP3 H235779 -4.148 0.682 0.870 + 9824TIP3 OH235780 -3.730 -0.373 0.482 + 9824TIP3 H135781 -3.779 -0.437 0.429 + 9824TIP3 H235782 -3.784 -0.362 0.561 + 9825TIP3 OH235783 -3.309 -0.458 0.894 + 9825TIP3 H135784 -3.255 -0.535 0.918 + 9825TIP3 H235785 -3.394 -0.498 0.867 + 9826TIP3 OH235786 -2.945 -0.105 0.916 + 9826TIP3 H135787 -3.021 -0.127 0.973 + 9826TIP3 H235788 -2.973 -0.024 0.871 + 9827TIP3 OH235789 -2.873 0.414 -0.481 + 9827TIP3 H135790 -2.893 0.391 -0.574 + 9827TIP3 H235791 -2.783 0.446 -0.489 + 9828TIP3 OH235792 -3.331 -0.213 -0.425 + 9828TIP3 H135793 -3.379 -0.228 -0.343 + 9828TIP3 H235794 -3.369 -0.282 -0.481 + 9829TIP3 OH235795 -3.757 0.059 0.627 + 9829TIP3 H135796 -3.825 0.067 0.695 + 9829TIP3 H235797 -3.755 0.148 0.586 + 9830TIP3 OH235798 -3.769 0.068 0.108 + 9830TIP3 H135799 -3.864 0.062 0.091 + 9830TIP3 H235800 -3.733 0.048 0.019 + 9831TIP3 OH235801 -3.207 0.123 -0.008 + 9831TIP3 H135802 -3.251 0.203 -0.045 + 9831TIP3 H235803 -3.140 0.105 -0.076 + 9832TIP3 OH235804 -3.284 0.141 1.134 + 9832TIP3 H135805 -3.335 0.063 1.162 + 9832TIP3 H235806 -3.195 0.120 1.168 + 9833TIP3 OH235807 -3.109 0.066 0.267 + 9833TIP3 H135808 -3.145 0.120 0.195 + 9833TIP3 H235809 -3.098 -0.019 0.220 + 9834TIP3 OH235810 -4.025 0.074 0.809 + 9834TIP3 H135811 -3.993 0.109 0.893 + 9834TIP3 H235812 -4.055 -0.015 0.835 + 9835TIP3 OH235813 -3.686 -0.169 -0.536 + 9835TIP3 H135814 -3.721 -0.203 -0.451 + 9835TIP3 H235815 -3.766 -0.155 -0.588 + 9836TIP3 OH235816 -4.327 -0.176 0.173 + 9836TIP3 H135817 -4.302 -0.193 0.266 + 9836TIP3 H235818 -4.272 -0.239 0.126 + 9837TIP3 OH235819 -4.212 -0.115 -0.239 + 9837TIP3 H135820 -4.149 -0.094 -0.310 + 9837TIP3 H235821 -4.295 -0.085 -0.279 + 9838TIP3 OH235822 -3.198 0.226 0.720 + 9838TIP3 H135823 -3.161 0.154 0.664 + 9838TIP3 H235824 -3.241 0.176 0.790 + 9839TIP3 OH235825 -3.487 -0.167 0.222 + 9839TIP3 H135826 -3.581 -0.189 0.238 + 9839TIP3 H235827 -3.446 -0.214 0.297 + 9840TIP3 OH235828 -4.043 -0.055 0.080 + 9840TIP3 H135829 -4.114 -0.044 0.017 + 9840TIP3 H235830 -3.998 -0.135 0.045 + 9841TIP3 OH235831 -3.672 -0.022 -0.150 + 9841TIP3 H135832 -3.575 -0.014 -0.144 + 9841TIP3 H235833 -3.697 0.041 -0.220 + 9842TIP3 OH235834 -3.085 -0.249 0.518 + 9842TIP3 H135835 -3.129 -0.278 0.599 + 9842TIP3 H235836 -3.113 -0.319 0.457 + 9843TIP3 OH235837 -3.824 0.100 -0.375 + 9843TIP3 H135838 -3.882 0.072 -0.447 + 9843TIP3 H235839 -3.743 0.123 -0.422 + 9844TIP3 OH235840 -2.750 1.314 1.182 + 9844TIP3 H135841 -2.727 1.360 1.099 + 9844TIP3 H235842 -2.679 1.345 1.242 + 9845TIP3 OH235843 -3.952 0.576 1.125 + 9845TIP3 H135844 -3.890 0.580 1.200 + 9845TIP3 H235845 -4.037 0.586 1.173 + 9846TIP3 OH235846 -3.381 0.082 0.403 + 9846TIP3 H135847 -3.323 0.029 0.347 + 9846TIP3 H235848 -3.406 0.016 0.471 + 9847TIP3 OH235849 -3.875 -0.285 0.014 + 9847TIP3 H135850 -3.913 -0.372 0.028 + 9847TIP3 H235851 -3.786 -0.309 -0.014 + 9848TIP3 OH235852 -3.483 -0.071 0.618 + 9848TIP3 H135853 -3.568 -0.025 0.621 + 9848TIP3 H235854 -3.444 -0.054 0.706 + 9849TIP3 OH235855 -3.477 0.566 -0.191 + 9849TIP3 H135856 -3.554 0.518 -0.231 + 9849TIP3 H235857 -3.501 0.567 -0.096 + 9850TIP3 OH235858 -2.749 0.491 0.713 + 9850TIP3 H135859 -2.682 0.516 0.647 + 9850TIP3 H235860 -2.820 0.458 0.656 + 9851TIP3 OH235861 -3.062 -0.151 -0.412 + 9851TIP3 H135862 -3.161 -0.157 -0.414 + 9851TIP3 H235863 -3.046 -0.079 -0.348 + 9852TIP3 OH235864 -3.299 0.565 0.944 + 9852TIP3 H135865 -3.337 0.527 1.024 + 9852TIP3 H235866 -3.340 0.653 0.942 + 9853TIP3 OH235867 -2.996 0.031 -0.204 + 9853TIP3 H135868 -2.908 0.011 -0.168 + 9853TIP3 H235869 -2.980 0.115 -0.252 + 9854TIP3 OH235870 -3.972 0.496 0.384 + 9854TIP3 H135871 -3.912 0.487 0.307 + 9854TIP3 H235872 -3.959 0.411 0.429 + 9855TIP3 OH235873 -3.237 0.697 -0.295 + 9855TIP3 H135874 -3.263 0.782 -0.254 + 9855TIP3 H235875 -3.314 0.641 -0.271 + 9856TIP3 OH235876 -4.242 0.347 0.950 + 9856TIP3 H135877 -4.230 0.279 1.018 + 9856TIP3 H235878 -4.287 0.296 0.879 + 9857TIP3 OH235879 -3.540 0.279 1.120 + 9857TIP3 H135880 -3.578 0.252 1.034 + 9857TIP3 H235881 -3.448 0.250 1.108 + 9858TIP3 OH235882 -3.079 0.829 0.900 + 9858TIP3 H135883 -3.173 0.823 0.874 + 9858TIP3 H235884 -3.088 0.853 0.994 + 9859TIP3 OH235885 -2.532 0.643 1.015 + 9859TIP3 H135886 -2.594 0.623 0.944 + 9859TIP3 H235887 -2.450 0.621 0.965 + 9860TIP3 OH235888 -2.704 0.891 -0.235 + 9860TIP3 H135889 -2.741 0.812 -0.193 + 9860TIP3 H235890 -2.648 0.856 -0.305 + 9861TIP3 OH235891 -2.978 0.414 0.524 + 9861TIP3 H135892 -3.070 0.398 0.495 + 9861TIP3 H235893 -2.933 0.340 0.478 + 9862TIP3 OH235894 -3.730 0.833 0.132 + 9862TIP3 H135895 -3.690 0.916 0.101 + 9862TIP3 H235896 -3.816 0.835 0.088 + 9863TIP3 OH235897 -4.150 0.334 -0.407 + 9863TIP3 H135898 -4.078 0.386 -0.364 + 9863TIP3 H235899 -4.222 0.394 -0.384 + 9864TIP3 OH235900 -3.541 0.601 0.088 + 9864TIP3 H135901 -3.578 0.690 0.096 + 9864TIP3 H235902 -3.614 0.546 0.122 + 9865TIP3 OH235903 -3.527 1.025 0.718 + 9865TIP3 H135904 -3.471 1.098 0.687 + 9865TIP3 H235905 -3.464 0.975 0.773 + 9866TIP3 OH235906 -3.681 1.120 0.041 + 9866TIP3 H135907 -3.777 1.127 0.047 + 9866TIP3 H235908 -3.652 1.210 0.063 + 9867TIP3 OH235909 -3.170 0.601 0.685 + 9867TIP3 H135910 -3.211 0.564 0.765 + 9867TIP3 H235911 -3.110 0.530 0.657 + 9868TIP3 OH235912 -2.964 0.738 -0.426 + 9868TIP3 H135913 -2.922 0.689 -0.354 + 9868TIP3 H235914 -3.058 0.720 -0.407 + 9869TIP3 OH235915 -2.890 1.056 0.913 + 9869TIP3 H135916 -2.966 1.013 0.868 + 9869TIP3 H235917 -2.877 1.136 0.859 + 9870TIP3 OH235918 -4.110 -0.188 0.900 + 9870TIP3 H135919 -4.185 -0.166 0.841 + 9870TIP3 H235920 -4.122 -0.283 0.920 + 9871TIP3 OH235921 -2.818 0.589 -0.196 + 9871TIP3 H135922 -2.875 0.522 -0.155 + 9871TIP3 H235923 -2.740 0.580 -0.142 + 9872TIP3 OH235924 -4.129 0.974 0.726 + 9872TIP3 H135925 -4.111 0.879 0.731 + 9872TIP3 H235926 -4.093 1.003 0.811 + 9873TIP3 OH235927 -3.542 0.834 -0.576 + 9873TIP3 H135928 -3.518 0.752 -0.621 + 9873TIP3 H235929 -3.591 0.799 -0.498 + 9874TIP3 OH235930 -3.648 0.788 -0.325 + 9874TIP3 H135931 -3.645 0.727 -0.250 + 9874TIP3 H235932 -3.667 0.874 -0.283 + 9875TIP3 OH235933 -3.218 -0.192 0.779 + 9875TIP3 H135934 -3.131 -0.211 0.818 + 9875TIP3 H235935 -3.261 -0.280 0.785 + 9876TIP3 OH235936 -3.136 -0.279 -0.134 + 9876TIP3 H135937 -3.121 -0.224 -0.213 + 9876TIP3 H235938 -3.095 -0.227 -0.063 + 9877TIP3 OH235939 -3.356 0.970 -0.237 + 9877TIP3 H135940 -3.451 0.990 -0.232 + 9877TIP3 H235941 -3.336 0.990 -0.330 + 9878TIP3 OH235942 -3.405 -0.079 -0.043 + 9878TIP3 H135943 -3.329 -0.019 -0.028 + 9878TIP3 H235944 -3.434 -0.098 0.048 + 9879TIP3 OH235945 -3.386 0.007 0.887 + 9879TIP3 H135946 -3.350 0.063 0.957 + 9879TIP3 H235947 -3.318 -0.063 0.875 + 9880TIP3 OH235948 -3.341 -0.379 0.047 + 9880TIP3 H135949 -3.358 -0.318 0.121 + 9880TIP3 H235950 -3.269 -0.335 -0.001 + 9881TIP3 OH235951 -3.638 1.061 -0.243 + 9881TIP3 H135952 -3.652 1.142 -0.296 + 9881TIP3 H235953 -3.657 1.091 -0.153 + 9882TIP3 OH235954 -3.773 -0.275 -0.295 + 9882TIP3 H135955 -3.768 -0.198 -0.236 + 9882TIP3 H235956 -3.694 -0.325 -0.266 + 9883TIP3 OH235957 -2.874 0.188 0.380 + 9883TIP3 H135958 -2.954 0.147 0.340 + 9883TIP3 H235959 -2.824 0.109 0.405 + 9884TIP3 OH235960 -4.114 0.025 -0.472 + 9884TIP3 H135961 -4.103 0.120 -0.452 + 9884TIP3 H235962 -4.195 0.021 -0.523 + 9885TIP3 OH235963 -2.777 1.086 0.519 + 9885TIP3 H135964 -2.804 1.158 0.459 + 9885TIP3 H235965 -2.681 1.103 0.523 + 9886TIP3 OH235966 -4.041 -0.472 0.405 + 9886TIP3 H135967 -4.054 -0.477 0.308 + 9886TIP3 H235968 -4.071 -0.561 0.434 + 9887TIP3 OH235969 -4.130 0.914 0.035 + 9887TIP3 H135970 -4.226 0.905 0.024 + 9887TIP3 H235971 -4.098 0.881 -0.050 + 9888TIP3 OH235972 -4.215 1.166 1.148 + 9888TIP3 H135973 -4.151 1.166 1.222 + 9888TIP3 H235974 -4.214 1.071 1.131 + 9889TIP3 OH235975 -3.727 1.079 1.321 + 9889TIP3 H135976 -3.657 1.014 1.341 + 9889TIP3 H235977 -3.750 1.053 1.231 + 9890TIP3 OH235978 -3.323 1.002 -0.521 + 9890TIP3 H135979 -3.400 0.942 -0.536 + 9890TIP3 H235980 -3.253 0.951 -0.564 + 9891TIP3 OH235981 -3.061 0.892 1.173 + 9891TIP3 H135982 -3.116 0.824 1.216 + 9891TIP3 H235983 -3.009 0.926 1.248 + 9892TIP3 OH235984 -2.825 1.006 -0.536 + 9892TIP3 H135985 -2.823 0.916 -0.501 + 9892TIP3 H235986 -2.760 1.001 -0.607 + 9893TIP3 OH235987 -4.199 0.572 1.211 + 9893TIP3 H135988 -4.189 0.482 1.176 + 9893TIP3 H235989 -4.285 0.598 1.174 + 9894TIP3 OH235990 -3.777 0.571 -0.562 + 9894TIP3 H135991 -3.776 0.548 -0.468 + 9894TIP3 H235992 -3.684 0.567 -0.586 + 9895TIP3 OH235993 -3.539 0.556 1.188 + 9895TIP3 H135994 -3.569 0.588 1.102 + 9895TIP3 H235995 -3.530 0.460 1.173 + 9896TIP3 OH235996 -3.252 0.710 -0.582 + 9896TIP3 H135997 -3.264 0.704 -0.485 + 9896TIP3 H235998 -3.260 0.615 -0.605 + 9897TIP3 OH235999 -2.952 0.568 0.943 + 9897TIP3 H136000 -2.906 0.565 0.857 + 9897TIP3 H236001 -3.041 0.600 0.917 + 9898TIP3 OH236002 -4.135 0.241 1.188 + 9898TIP3 H136003 -4.054 0.187 1.175 + 9898TIP3 H236004 -4.122 0.271 1.279 + 9899TIP3 OH236005 -3.662 0.386 -0.307 + 9899TIP3 H136006 -3.738 0.349 -0.259 + 9899TIP3 H236007 -3.645 0.317 -0.373 + 9900TIP3 OH236008 -3.751 0.166 0.922 + 9900TIP3 H136009 -3.806 0.246 0.931 + 9900TIP3 H236010 -3.689 0.192 0.851 + 9901TIP3 OH236011 -3.577 0.184 -0.487 + 9901TIP3 H136012 -3.579 0.197 -0.583 + 9901TIP3 H236013 -3.481 0.184 -0.469 + 9902TIP3 OH236014 -3.218 0.435 1.272 + 9902TIP3 H136015 -3.129 0.414 1.239 + 9902TIP3 H236016 -3.246 0.349 1.305 + 9903TIP3 OH236017 -3.688 -0.107 1.033 + 9903TIP3 H136018 -3.680 -0.174 0.962 + 9903TIP3 H236019 -3.704 -0.027 0.980 + 9904TIP3 OH236020 -3.658 -0.254 0.778 + 9904TIP3 H136021 -3.605 -0.217 0.706 + 9904TIP3 H236022 -3.747 -0.259 0.737 + 9905TIP3 OH236023 -3.494 0.289 0.819 + 9905TIP3 H136024 -3.417 0.275 0.761 + 9905TIP3 H236025 -3.532 0.371 0.783 + 9906TIP3 OH236026 -3.040 0.061 1.305 + 9906TIP3 H136027 -3.015 -0.030 1.285 + 9906TIP3 H236028 -2.954 0.105 1.300 + 9907TIP3 OH236029 -2.954 0.350 1.130 + 9907TIP3 H136030 -2.970 0.424 1.068 + 9907TIP3 H236031 -2.860 0.330 1.110 + 9908TIP3 OH236032 -3.878 0.080 1.210 + 9908TIP3 H136033 -3.928 -0.004 1.207 + 9908TIP3 H236034 -3.799 0.056 1.159 + 9909TIP3 OH236035 -3.578 -0.529 0.812 + 9909TIP3 H136036 -3.598 -0.435 0.790 + 9909TIP3 H236037 -3.640 -0.575 0.752 + 9910TIP3 OH236038 -3.454 -0.075 1.203 + 9910TIP3 H136039 -3.512 -0.089 1.280 + 9910TIP3 H236040 -3.520 -0.089 1.131 + 9911TIP3 OH236041 -3.184 -0.162 1.086 + 9911TIP3 H136042 -3.280 -0.166 1.096 + 9911TIP3 H236043 -3.155 -0.227 1.152 + 9912TIP3 OH236044 -3.079 -0.295 1.342 + 9912TIP3 H136045 -3.044 -0.374 1.294 + 9912TIP3 H236046 -3.007 -0.275 1.402 + 9913TIP3 OH236047 -4.004 -0.174 1.195 + 9913TIP3 H136048 -4.016 -0.243 1.127 + 9913TIP3 H236049 -4.033 -0.220 1.276 + 9914TIP3 OH236050 -3.590 -0.572 1.100 + 9914TIP3 H136051 -3.531 -0.650 1.098 + 9914TIP3 H236052 -3.599 -0.557 1.003 + 9915TIP3 OH236053 -3.480 -0.384 1.302 + 9915TIP3 H136054 -3.497 -0.442 1.224 + 9915TIP3 H236055 -3.554 -0.321 1.292 + 9916TIP3 OH236056 -3.601 1.327 -0.369 + 9916TIP3 H136057 -3.504 1.321 -0.369 + 9916TIP3 H236058 -3.619 1.347 -0.462 + 9917TIP3 OH236059 -4.184 0.807 -0.463 + 9917TIP3 H136060 -4.141 0.783 -0.379 + 9917TIP3 H236061 -4.219 0.720 -0.488 + 9918TIP3 OH236062 -4.281 1.086 0.249 + 9918TIP3 H136063 -4.274 0.992 0.274 + 9918TIP3 H236064 -4.242 1.128 0.326 + 9919TIP3 OH236065 -2.507 1.190 0.549 + 9919TIP3 H136066 -2.491 1.202 0.643 + 9919TIP3 H236067 -2.428 1.232 0.511 + 9920TIP3 OH236068 -2.542 1.135 0.840 + 9920TIP3 H136069 -2.574 1.055 0.797 + 9920TIP3 H236070 -2.474 1.096 0.899 + 9921TIP3 OH236071 -2.751 0.722 1.247 + 9921TIP3 H136072 -2.815 0.689 1.314 + 9921TIP3 H236073 -2.681 0.758 1.304 + 9922TIP3 OH236074 -2.539 0.601 0.537 + 9922TIP3 H136075 -2.468 0.575 0.478 + 9922TIP3 H236076 -2.549 0.695 0.512 + 9923TIP3 OH236077 -2.726 0.852 0.811 + 9923TIP3 H136078 -2.770 0.938 0.810 + 9923TIP3 H236079 -2.736 0.825 0.718 + 9924TIP3 OH236080 -2.677 0.070 -0.465 + 9924TIP3 H136081 -2.658 0.120 -0.545 + 9924TIP3 H236082 -2.687 -0.020 -0.500 + 9925TIP3 OH236083 -2.749 0.198 0.091 + 9925TIP3 H136084 -2.734 0.103 0.091 + 9925TIP3 H236085 -2.760 0.217 0.185 + 9926TIP3 OH236086 -4.256 0.437 0.519 + 9926TIP3 H136087 -4.226 0.458 0.430 + 9926TIP3 H236088 -4.176 0.394 0.556 + 9927TIP3 OH236089 -2.673 0.370 1.057 + 9927TIP3 H136090 -2.612 0.294 1.058 + 9927TIP3 H236091 -2.615 0.441 1.027 + 9928TIP3 OH236092 -2.513 0.153 1.163 + 9928TIP3 H136093 -2.573 0.098 1.111 + 9928TIP3 H236094 -2.424 0.118 1.143 + 9929TIP3 OH236095 -2.724 -0.200 -0.536 + 9929TIP3 H136096 -2.690 -0.271 -0.481 + 9929TIP3 H236097 -2.803 -0.241 -0.575 + 9930TIP3 OH236098 -2.757 -0.071 -0.073 + 9930TIP3 H136099 -2.738 -0.165 -0.088 + 9930TIP3 H236100 -2.683 -0.025 -0.115 + 9931TIP3 OH236101 -2.680 0.067 0.746 + 9931TIP3 H136102 -2.772 0.086 0.771 + 9931TIP3 H236103 -2.645 0.153 0.720 + 9932TIP3 OH236104 -4.282 -0.067 1.148 + 9932TIP3 H136105 -4.201 -0.105 1.112 + 9932TIP3 H236106 -4.345 -0.141 1.144 + 9933TIP3 OH236107 -4.194 -0.215 0.444 + 9933TIP3 H136108 -4.159 -0.305 0.439 + 9933TIP3 H236109 -4.113 -0.162 0.457 + 9934TIP3 OH236110 -4.335 0.049 0.526 + 9934TIP3 H136111 -4.295 -0.009 0.460 + 9934TIP3 H236112 -4.309 0.136 0.494 + 9935TIP3 OH236113 -2.539 -0.312 1.121 + 9935TIP3 H136114 -2.628 -0.277 1.117 + 9935TIP3 H236115 -2.527 -0.350 1.033 + 9936TIP3 OH236116 -4.314 -0.343 -0.124 + 9936TIP3 H136117 -4.399 -0.311 -0.159 + 9936TIP3 H236118 -4.255 -0.271 -0.154 + 9937TIP3 OH236119 -2.827 1.210 0.128 + 9937TIP3 H136120 -2.779 1.178 0.050 + 9937TIP3 H236121 -2.753 1.243 0.182 + 9938TIP3 OH236122 -4.292 -0.442 0.716 + 9938TIP3 H136123 -4.363 -0.451 0.785 + 9938TIP3 H236124 -4.336 -0.399 0.641 + 9939TIP3 OH236125 -4.120 0.910 1.183 + 9939TIP3 H136126 -4.165 0.845 1.128 + 9939TIP3 H236127 -4.136 0.874 1.273 + 9940TIP3 OH236128 -3.802 0.977 0.777 + 9940TIP3 H136129 -3.833 1.059 0.735 + 9940TIP3 H236130 -3.707 0.983 0.756 + 9941TIP3 OH236131 -3.351 1.103 1.073 + 9941TIP3 H136132 -3.339 1.089 1.168 + 9941TIP3 H236133 -3.269 1.150 1.049 + 9942TIP3 OH236134 -3.123 1.249 0.997 + 9942TIP3 H136135 -3.055 1.185 0.973 + 9942TIP3 H236136 -3.091 1.280 1.084 + 9943TIP3 OH236137 -4.068 1.282 0.798 + 9943TIP3 H136138 -4.137 1.329 0.748 + 9943TIP3 H236139 -4.103 1.286 0.887 + 9944TIP3 OH236140 -3.816 1.248 0.664 + 9944TIP3 H136141 -3.904 1.264 0.703 + 9944TIP3 H236142 -3.816 1.312 0.590 + 9945TIP3 OH236143 -3.340 1.245 0.616 + 9945TIP3 H136144 -3.381 1.289 0.539 + 9945TIP3 H236145 -3.333 1.320 0.679 + 9946TIP3 OH236146 -3.108 1.116 0.711 + 9946TIP3 H136147 -3.192 1.151 0.676 + 9946TIP3 H236148 -3.051 1.195 0.706 + 9947TIP3 OH236149 -2.857 1.291 0.728 + 9947TIP3 H136150 -2.859 1.385 0.704 + 9947TIP3 H236151 -2.826 1.251 0.645 + 9948TIP3 OH236152 -4.123 1.156 0.496 + 9948TIP3 H136153 -4.132 1.108 0.581 + 9948TIP3 H236154 -4.050 1.106 0.454 + 9949TIP3 OH236155 -3.912 1.031 0.352 + 9949TIP3 H136156 -3.927 0.936 0.369 + 9949TIP3 H236157 -3.819 1.041 0.378 + 9950TIP3 OH236158 -3.625 1.072 0.431 + 9950TIP3 H136159 -3.612 0.979 0.405 + 9950TIP3 H236160 -3.625 1.064 0.527 + 9951TIP3 OH236161 -3.324 -0.364 0.354 + 9951TIP3 H136162 -3.381 -0.437 0.383 + 9951TIP3 H236163 -3.250 -0.412 0.313 + 9952TIP3 OH236164 -4.108 -0.484 0.116 + 9952TIP3 H136165 -4.179 -0.516 0.058 + 9952TIP3 H236166 -4.042 -0.555 0.106 + 9953TIP3 OH236167 -4.183 -0.522 -0.306 + 9953TIP3 H136168 -4.129 -0.456 -0.353 + 9953TIP3 H236169 -4.232 -0.466 -0.243 + 9954TIP3 OH236170 -3.624 -0.449 0.091 + 9954TIP3 H136171 -3.527 -0.452 0.083 + 9954TIP3 H236172 -3.635 -0.504 0.171 + 9955TIP3 OH236173 -3.051 -0.494 0.260 + 9955TIP3 H136174 -3.035 -0.514 0.168 + 9955TIP3 H236175 -3.052 -0.585 0.296 + 9956TIP3 OH236176 -2.908 -0.465 -0.152 + 9956TIP3 H136177 -2.995 -0.424 -0.164 + 9956TIP3 H236178 -2.932 -0.553 -0.118 + 9957TIP3 OH236179 -4.184 1.085 -0.210 + 9957TIP3 H136180 -4.254 1.063 -0.272 + 9957TIP3 H236181 -4.188 1.181 -0.205 + 9958TIP3 OH236182 -4.006 -0.336 -0.448 + 9958TIP3 H136183 -3.947 -0.391 -0.501 + 9958TIP3 H236184 -3.944 -0.304 -0.379 + 9959TIP3 OH236185 -3.496 -0.321 -0.195 + 9959TIP3 H136186 -3.470 -0.383 -0.125 + 9959TIP3 H236187 -3.479 -0.237 -0.149 + 9960TIP3 OH236188 -3.285 1.264 -0.370 + 9960TIP3 H136189 -3.189 1.250 -0.376 + 9960TIP3 H236190 -3.316 1.193 -0.428 + 9961TIP3 OH236191 -2.645 1.158 -0.116 + 9961TIP3 H136192 -2.666 1.071 -0.155 + 9961TIP3 H236193 -2.634 1.213 -0.195 + 9962TIP3 OH236194 -4.080 -0.443 1.071 + 9962TIP3 H136195 -4.123 -0.521 1.109 + 9962TIP3 H236196 -3.987 -0.459 1.094 + 9963TIP3 OH236197 -3.839 -0.504 1.252 + 9963TIP3 H136198 -3.759 -0.536 1.206 + 9963TIP3 H236199 -3.877 -0.587 1.286 + 9964TIP3 OH236200 -4.007 1.183 -0.498 + 9964TIP3 H136201 -4.044 1.191 -0.408 + 9964TIP3 H236202 -3.941 1.113 -0.486 + 9965TIP3 OH236203 -3.013 -0.562 1.268 + 9965TIP3 H136204 -3.008 -0.629 1.339 + 9965TIP3 H236205 -2.925 -0.574 1.225 + 9966TIP3 OH236206 -2.707 1.032 1.125 + 9966TIP3 H136207 -2.778 1.044 1.060 + 9966TIP3 H236208 -2.699 1.124 1.158 + 9967TIP3 OH236209 -1.963 0.965 1.033 + 9967TIP3 H136210 -1.948 0.906 0.958 + 9967TIP3 H236211 -2.033 0.918 1.082 + 9968TIP3 OH236212 -2.397 0.567 0.793 + 9968TIP3 H136213 -2.440 0.563 0.706 + 9968TIP3 H236214 -2.356 0.480 0.801 + 9969TIP3 OH236215 -2.413 0.869 0.491 + 9969TIP3 H136216 -2.322 0.846 0.471 + 9969TIP3 H236217 -2.402 0.941 0.555 + 9970TIP3 OH236218 -2.245 0.961 0.731 + 9970TIP3 H136219 -2.203 0.875 0.739 + 9970TIP3 H236220 -2.207 1.010 0.805 + 9971TIP3 OH236221 -2.317 1.175 1.148 + 9971TIP3 H136222 -2.252 1.146 1.215 + 9971TIP3 H236223 -2.341 1.087 1.112 + 9972TIP3 OH236224 -1.885 1.100 1.311 + 9972TIP3 H136225 -1.814 1.056 1.360 + 9972TIP3 H236226 -1.892 1.048 1.230 + 9973TIP3 OH236227 -2.330 0.522 1.250 + 9973TIP3 H136228 -2.274 0.451 1.213 + 9973TIP3 H236229 -2.374 0.553 1.171 + 9974TIP3 OH236230 -2.436 1.273 0.068 + 9974TIP3 H136231 -2.494 1.232 0.002 + 9974TIP3 H236232 -2.412 1.196 0.123 + 9975TIP3 OH236233 -2.383 1.065 0.241 + 9975TIP3 H136234 -2.404 0.973 0.262 + 9975TIP3 H236235 -2.340 1.095 0.322 + 9976TIP3 OH236236 -2.201 0.900 1.174 + 9976TIP3 H136237 -2.283 0.875 1.128 + 9976TIP3 H236238 -2.195 0.835 1.246 + 9977TIP3 OH236239 -2.166 1.259 0.780 + 9977TIP3 H136240 -2.216 1.333 0.743 + 9977TIP3 H236241 -2.177 1.273 0.874 + 9978TIP3 OH236242 -2.196 1.132 0.486 + 9978TIP3 H136243 -2.201 1.104 0.580 + 9978TIP3 H236244 -2.116 1.086 0.457 + 9979TIP3 OH236245 1.218 -0.073 0.814 + 9979TIP3 H136246 1.133 -0.028 0.804 + 9979TIP3 H236247 1.219 -0.100 0.905 + 9980TIP3 OH236248 1.053 0.388 1.071 + 9980TIP3 H136249 1.115 0.318 1.084 + 9980TIP3 H236250 1.102 0.467 1.093 + 9981TIP3 OH236251 1.283 0.107 1.082 + 9981TIP3 H136252 1.190 0.122 1.103 + 9981TIP3 H236253 1.312 0.055 1.157 + 9982TIP3 OH236254 -0.225 1.197 -0.545 + 9982TIP3 H136255 -0.273 1.210 -0.464 + 9982TIP3 H236256 -0.165 1.125 -0.525 + 9983TIP3 OH236257 2.810 0.810 0.535 + 9983TIP3 H136258 2.717 0.832 0.526 + 9983TIP3 H236259 2.849 0.887 0.490 + 9984TIP3 OH236260 2.935 0.643 0.865 + 9984TIP3 H136261 2.944 0.591 0.784 + 9984TIP3 H236262 2.950 0.734 0.831 + 9985TIP3 OH236263 1.972 0.314 0.530 + 9985TIP3 H136264 1.946 0.317 0.437 + 9985TIP3 H236265 1.914 0.377 0.572 + 9986TIP3 OH236266 3.214 0.932 1.054 + 9986TIP3 H136267 3.205 0.838 1.031 + 9986TIP3 H236268 3.122 0.954 1.079 + 9987TIP3 OH236269 1.631 0.106 0.785 + 9987TIP3 H136270 1.633 0.131 0.876 + 9987TIP3 H236271 1.596 0.016 0.782 + 9988TIP3 OH236272 2.027 -0.161 -0.484 + 9988TIP3 H136273 1.999 -0.248 -0.460 + 9988TIP3 H236274 1.972 -0.140 -0.561 + 9989TIP3 OH236275 1.616 -0.064 0.104 + 9989TIP3 H136276 1.532 -0.034 0.068 + 9989TIP3 H236277 1.641 -0.133 0.044 + 9990TIP3 OH236278 2.910 1.311 1.181 + 9990TIP3 H136279 2.927 1.360 1.099 + 9990TIP3 H236280 2.978 1.347 1.240 + 9991TIP3 OH236281 3.163 0.630 1.044 + 9991TIP3 H136282 3.071 0.651 1.020 + 9991TIP3 H236283 3.201 0.613 0.955 + 9992TIP3 OH236284 2.946 0.881 -0.225 + 9992TIP3 H136285 2.928 0.798 -0.179 + 9992TIP3 H236286 2.997 0.853 -0.301 + 9993TIP3 OH236287 2.756 1.044 0.901 + 9993TIP3 H136288 2.673 1.021 0.856 + 9993TIP3 H236289 2.773 1.133 0.865 + 9994TIP3 OH236290 3.153 1.129 -0.378 + 9994TIP3 H136291 3.216 1.190 -0.418 + 9994TIP3 H236292 3.069 1.174 -0.392 + 9995TIP3 OH236293 2.872 1.085 0.509 + 9995TIP3 H136294 2.848 1.160 0.451 + 9995TIP3 H236295 2.966 1.106 0.524 + 9996TIP3 OH236296 2.602 0.896 1.206 + 9996TIP3 H136297 2.564 0.811 1.227 + 9996TIP3 H236298 2.661 0.912 1.282 + 9997TIP3 OH236299 2.618 0.554 0.900 + 9997TIP3 H136300 2.708 0.588 0.892 + 9997TIP3 H236301 2.569 0.627 0.939 + 9998TIP3 OH236302 2.710 0.363 1.108 + 9998TIP3 H136303 2.661 0.410 1.038 + 9998TIP3 H236304 2.799 0.358 1.069 + 9999TIP3 OH236305 3.144 1.198 0.552 + 9999TIP3 H136306 3.158 1.197 0.647 + 9999TIP3 H236307 3.230 1.226 0.519 + 1000TIP3 OH236308 3.129 1.142 0.839 + 1000TIP3 H136309 3.078 1.067 0.803 + 1000TIP3 H236310 3.186 1.095 0.902 + 1000TIP3 OH236311 2.930 0.684 1.271 + 1000TIP3 H136312 2.842 0.696 1.309 + 1000TIP3 H236313 2.976 0.766 1.298 + 1000TIP3 OH236314 3.108 0.612 0.554 + 1000TIP3 H136315 3.171 0.579 0.489 + 1000TIP3 H236316 3.091 0.701 0.521 + 1000TIP3 OH236317 2.957 0.904 0.766 + 1000TIP3 H136318 2.884 0.950 0.813 + 1000TIP3 H236319 2.914 0.880 0.682 + 1000TIP3 OH236320 2.977 0.380 1.044 + 1000TIP3 H136321 3.058 0.328 1.031 + 1000TIP3 H236322 3.007 0.467 1.012 + 1000TIP3 OH236323 3.175 0.211 1.134 + 1000TIP3 H136324 3.086 0.179 1.148 + 1000TIP3 H236325 3.228 0.128 1.138 + 1000TIP3 OH236326 3.188 -0.516 1.293 + 1000TIP3 H136327 3.206 -0.594 1.237 + 1000TIP3 H236328 3.186 -0.447 1.225 + 1000TIP3 OH236329 1.322 0.090 0.474 + 1000TIP3 H136330 1.343 0.013 0.419 + 1000TIP3 H236331 1.393 0.088 0.538 + 1000TIP3 OH236332 3.136 -0.327 1.078 + 1000TIP3 H136333 3.044 -0.322 1.106 + 1000TIP3 H236334 3.131 -0.405 1.019 + 1000TIP3 OH236335 2.812 1.172 0.119 + 1000TIP3 H136336 2.872 1.142 0.050 + 1000TIP3 H236337 2.867 1.224 0.177 + 1001TIP3 OH236338 2.496 1.224 0.995 + 1001TIP3 H136339 2.562 1.156 0.976 + 1001TIP3 H236340 2.521 1.252 1.084 + 1001TIP3 OH236341 1.564 1.273 0.786 + 1001TIP3 H136342 1.481 1.315 0.759 + 1001TIP3 H236343 1.555 1.278 0.883 + 1001TIP3 OH236344 1.856 1.239 0.690 + 1001TIP3 H136345 1.763 1.223 0.716 + 1001TIP3 H236346 1.848 1.267 0.598 + 1001TIP3 OH236347 2.328 1.242 0.601 + 1001TIP3 H136348 2.291 1.297 0.531 + 1001TIP3 H236349 2.319 1.301 0.678 + 1001TIP3 OH236350 2.546 1.089 0.705 + 1001TIP3 H136351 2.462 1.120 0.666 + 1001TIP3 H236352 2.600 1.168 0.689 + 1001TIP3 OH236353 2.801 1.286 0.731 + 1001TIP3 H136354 2.787 1.379 0.706 + 1001TIP3 H236355 2.826 1.249 0.644 + 1001TIP3 OH236356 3.011 1.161 -0.105 + 1001TIP3 H136357 2.994 1.073 -0.145 + 1001TIP3 H236358 3.013 1.217 -0.184 + 1001TIP3 OH236359 2.955 1.034 1.130 + 1001TIP3 H136360 2.880 1.015 1.072 + 1001TIP3 H236361 2.941 1.129 1.148 + 1001TIP3 OH236362 4.212 0.315 0.456 + 1001TIP3 H136363 4.291 0.341 0.508 + 1001TIP3 H236364 4.248 0.311 0.367 + 1001TIP3 OH236365 3.495 0.327 0.613 + 1001TIP3 H136366 3.492 0.244 0.662 + 1001TIP3 H236367 3.578 0.366 0.640 + 1002TIP3 OH236368 3.579 0.763 0.467 + 1002TIP3 H136369 3.554 0.675 0.433 + 1002TIP3 H236370 3.673 0.748 0.485 + 1002TIP3 OH236371 4.120 0.600 0.520 + 1002TIP3 H136372 4.145 0.527 0.461 + 1002TIP3 H236373 4.205 0.621 0.560 + 1002TIP3 OH236374 3.740 -0.175 0.273 + 1002TIP3 H136375 3.761 -0.090 0.230 + 1002TIP3 H236376 3.708 -0.226 0.196 + 1002TIP3 OH236377 3.385 0.126 0.324 + 1002TIP3 H136378 3.408 0.071 0.399 + 1002TIP3 H236379 3.379 0.064 0.251 + 1002TIP3 OH236380 3.944 0.241 0.268 + 1002TIP3 H136381 4.023 0.195 0.303 + 1002TIP3 H236382 3.903 0.168 0.218 + 1002TIP3 OH236383 3.625 -0.280 0.681 + 1002TIP3 H136384 3.582 -0.235 0.605 + 1002TIP3 H236385 3.559 -0.266 0.750 + 1002TIP3 OH236386 3.917 0.495 0.699 + 1002TIP3 H136387 3.844 0.556 0.722 + 1002TIP3 H236388 3.981 0.555 0.657 + 1002TIP3 OH236389 3.560 -0.094 0.481 + 1002TIP3 H136390 3.623 -0.029 0.515 + 1002TIP3 H236391 3.609 -0.128 0.403 + 1002TIP3 OH236392 3.717 0.689 0.769 + 1002TIP3 H136393 3.712 0.780 0.735 + 1002TIP3 H236394 3.629 0.681 0.810 + 1002TIP3 OH236395 4.036 -0.539 0.398 + 1002TIP3 H136396 4.012 -0.634 0.397 + 1002TIP3 H236397 3.953 -0.500 0.432 + 1003TIP3 OH236398 4.265 0.340 -0.143 + 1003TIP3 H136399 4.200 0.412 -0.159 + 1003TIP3 H236400 4.341 0.373 -0.192 + 1003TIP3 OH236401 4.290 0.192 -0.425 + 1003TIP3 H136402 4.367 0.195 -0.366 + 1003TIP3 H236403 4.303 0.112 -0.476 + 1003TIP3 OH236404 3.782 0.449 0.154 + 1003TIP3 H136405 3.744 0.409 0.075 + 1003TIP3 H236406 3.840 0.379 0.189 + 1003TIP3 OH236407 3.896 0.769 0.432 + 1003TIP3 H136408 3.888 0.734 0.342 + 1003TIP3 H236409 3.977 0.725 0.464 + 1003TIP3 OH236410 3.803 0.317 0.506 + 1003TIP3 H136411 3.864 0.312 0.430 + 1003TIP3 H236412 3.850 0.379 0.566 + 1003TIP3 OH236413 3.904 0.751 0.987 + 1003TIP3 H136414 3.849 0.816 1.034 + 1003TIP3 H236415 3.842 0.721 0.918 + 1003TIP3 OH236416 3.601 0.384 0.899 + 1003TIP3 H136417 3.596 0.438 0.979 + 1003TIP3 H236418 3.507 0.374 0.876 + 1003TIP3 OH236419 4.240 0.957 0.082 + 1003TIP3 H136420 4.299 1.006 0.141 + 1003TIP3 H236421 4.198 1.028 0.032 + 1003TIP3 OH236422 3.711 0.968 1.070 + 1003TIP3 H136423 3.702 0.970 0.973 + 1003TIP3 H236424 3.623 0.937 1.100 + 1003TIP3 OH236425 3.261 0.579 0.788 + 1003TIP3 H136426 3.211 0.583 0.704 + 1003TIP3 H236427 3.279 0.482 0.794 + 1004TIP3 OH236428 3.257 0.865 0.473 + 1004TIP3 H136429 3.349 0.835 0.475 + 1004TIP3 H236430 3.254 0.926 0.548 + 1004TIP3 OH236431 4.175 0.849 0.942 + 1004TIP3 H136432 4.178 0.940 0.974 + 1004TIP3 H236433 4.082 0.822 0.958 + 1004TIP3 OH236434 4.172 1.241 -0.075 + 1004TIP3 H136435 4.206 1.232 -0.165 + 1004TIP3 H236436 4.214 1.321 -0.041 + 1004TIP3 OH236437 3.562 1.143 0.092 + 1004TIP3 H136438 3.581 1.094 0.175 + 1004TIP3 H236439 3.487 1.090 0.059 + 1004TIP3 OH236440 3.471 0.735 0.911 + 1004TIP3 H136441 3.504 0.683 0.987 + 1004TIP3 H236442 3.403 0.677 0.872 + 1004TIP3 OH236443 3.774 -0.438 0.474 + 1004TIP3 H136444 3.684 -0.445 0.436 + 1004TIP3 H236445 3.764 -0.356 0.524 + 1004TIP3 OH236446 4.231 -0.486 0.910 + 1004TIP3 H136447 4.246 -0.560 0.970 + 1004TIP3 H236448 4.141 -0.506 0.877 + 1004TIP3 OH236449 4.233 -0.208 -0.417 + 1004TIP3 H136450 4.168 -0.226 -0.347 + 1004TIP3 H236451 4.204 -0.271 -0.484 + 1004TIP3 OH236452 3.769 0.051 0.620 + 1004TIP3 H136453 3.704 0.061 0.692 + 1004TIP3 H236454 3.774 0.141 0.583 + 1004TIP3 OH236455 3.784 0.044 0.101 + 1004TIP3 H136456 3.689 0.034 0.086 + 1004TIP3 H236457 3.819 0.021 0.012 + 1005TIP3 OH236458 4.280 0.097 0.025 + 1005TIP3 H136459 4.264 0.192 0.012 + 1005TIP3 H236460 4.319 0.073 -0.059 + 1005TIP3 OH236461 4.252 0.146 1.147 + 1005TIP3 H136462 4.194 0.068 1.158 + 1005TIP3 H236463 4.338 0.100 1.148 + 1005TIP3 OH236464 3.518 0.075 0.800 + 1005TIP3 H136465 3.547 0.105 0.887 + 1005TIP3 H236466 3.486 -0.015 0.818 + 1005TIP3 OH236467 3.860 -0.162 -0.532 + 1005TIP3 H136468 3.817 -0.206 -0.456 + 1005TIP3 H236469 3.786 -0.151 -0.594 + 1005TIP3 OH236470 3.368 -0.112 -0.237 + 1005TIP3 H136471 3.395 -0.091 -0.327 + 1005TIP3 H236472 3.274 -0.096 -0.240 + 1005TIP3 OH236473 4.352 0.197 0.752 + 1005TIP3 H136474 4.379 0.135 0.681 + 1005TIP3 H236475 4.271 0.153 0.783 + 1005TIP3 OH236476 4.046 -0.201 0.216 + 1005TIP3 H136477 3.953 -0.191 0.242 + 1005TIP3 H236478 4.090 -0.174 0.298 + 1005TIP3 OH236479 3.489 -0.047 0.073 + 1005TIP3 H136480 3.415 -0.034 0.012 + 1005TIP3 H236481 3.524 -0.133 0.042 + 1005TIP3 OH236482 3.871 -0.020 -0.156 + 1005TIP3 H136483 3.968 -0.015 -0.150 + 1005TIP3 H236484 3.849 0.037 -0.231 + 1005TIP3 OH236485 3.715 0.105 -0.374 + 1005TIP3 H136486 3.657 0.077 -0.447 + 1005TIP3 H236487 3.797 0.121 -0.423 + 1006TIP3 OH236488 3.582 0.580 1.125 + 1006TIP3 H136489 3.651 0.586 1.194 + 1006TIP3 H236490 3.502 0.576 1.181 + 1006TIP3 OH236491 4.138 0.036 0.354 + 1006TIP3 H136492 4.219 0.009 0.309 + 1006TIP3 H236493 4.164 0.031 0.447 + 1006TIP3 OH236494 3.666 -0.288 0.028 + 1006TIP3 H136495 3.612 -0.369 0.029 + 1006TIP3 H236496 3.741 -0.314 -0.027 + 1006TIP3 OH236497 4.047 -0.089 0.626 + 1006TIP3 H136498 3.977 -0.024 0.610 + 1006TIP3 H236499 4.098 -0.046 0.698 + 1006TIP3 OH236500 4.072 0.544 -0.188 + 1006TIP3 H136501 3.989 0.501 -0.219 + 1006TIP3 H236502 4.054 0.561 -0.093 + 1006TIP3 OH236503 4.203 0.547 0.939 + 1006TIP3 H136504 4.185 0.538 1.032 + 1006TIP3 H236505 4.214 0.643 0.926 + 1006TIP3 OH236506 3.565 0.499 0.366 + 1006TIP3 H136507 3.645 0.481 0.314 + 1006TIP3 H236508 3.552 0.417 0.416 + 1006TIP3 OH236509 4.295 0.687 -0.300 + 1006TIP3 H136510 4.298 0.765 -0.243 + 1006TIP3 H236511 4.228 0.634 -0.255 + 1006TIP3 OH236512 3.289 0.324 0.890 + 1006TIP3 H136513 3.307 0.286 0.978 + 1006TIP3 H236514 3.241 0.252 0.846 + 1006TIP3 OH236515 4.001 0.278 1.120 + 1006TIP3 H136516 3.966 0.249 1.034 + 1006TIP3 H236517 4.095 0.253 1.110 + 1007TIP3 OH236518 3.811 0.831 0.123 + 1007TIP3 H136519 3.856 0.915 0.106 + 1007TIP3 H236520 3.722 0.849 0.091 + 1007TIP3 OH236521 4.013 0.609 0.077 + 1007TIP3 H136522 3.986 0.701 0.093 + 1007TIP3 H236523 3.943 0.560 0.122 + 1007TIP3 OH236524 4.019 1.029 0.722 + 1007TIP3 H136525 4.077 1.099 0.686 + 1007TIP3 H236526 4.085 0.974 0.767 + 1007TIP3 OH236527 3.858 1.118 0.041 + 1007TIP3 H136528 3.762 1.134 0.048 + 1007TIP3 H236529 3.895 1.206 0.063 + 1007TIP3 OH236530 3.426 -0.203 0.881 + 1007TIP3 H136531 3.335 -0.187 0.851 + 1007TIP3 H236532 3.419 -0.289 0.926 + 1007TIP3 OH236533 3.411 0.969 0.721 + 1007TIP3 H136534 3.441 0.878 0.734 + 1007TIP3 H236535 3.437 1.008 0.806 + 1007TIP3 OH236536 3.990 0.836 -0.581 + 1007TIP3 H136537 4.029 0.759 -0.625 + 1007TIP3 H236538 3.957 0.796 -0.498 + 1007TIP3 OH236539 3.883 0.781 -0.308 + 1007TIP3 H136540 3.933 0.730 -0.243 + 1007TIP3 H236541 3.895 0.873 -0.277 + 1007TIP3 OH236542 4.337 -0.177 0.789 + 1007TIP3 H136543 4.377 -0.256 0.827 + 1007TIP3 H236544 4.278 -0.215 0.722 + 1007TIP3 OH236545 4.168 0.955 -0.243 + 1007TIP3 H136546 4.085 1.003 -0.232 + 1007TIP3 H236547 4.210 1.001 -0.316 + 1008TIP3 OH236548 4.120 -0.105 -0.045 + 1008TIP3 H136549 4.184 -0.036 -0.018 + 1008TIP3 H236550 4.086 -0.127 0.045 + 1008TIP3 OH236551 4.160 0.004 0.879 + 1008TIP3 H136552 4.188 0.061 0.952 + 1008TIP3 H236553 4.234 -0.059 0.870 + 1008TIP3 OH236554 4.192 -0.385 0.072 + 1008TIP3 H136555 4.165 -0.308 0.127 + 1008TIP3 H236556 4.273 -0.352 0.030 + 1008TIP3 OH236557 3.893 1.055 -0.245 + 1008TIP3 H136558 3.890 1.138 -0.297 + 1008TIP3 H236559 3.882 1.087 -0.154 + 1008TIP3 OH236560 3.767 -0.279 -0.294 + 1008TIP3 H136561 3.770 -0.198 -0.241 + 1008TIP3 H236562 3.850 -0.324 -0.269 + 1008TIP3 OH236563 3.600 0.819 -0.398 + 1008TIP3 H136564 3.672 0.851 -0.343 + 1008TIP3 H236565 3.636 0.734 -0.426 + 1008TIP3 OH236566 3.491 -0.490 0.420 + 1008TIP3 H136567 3.465 -0.468 0.330 + 1008TIP3 H236568 3.450 -0.576 0.433 + 1008TIP3 OH236569 3.417 0.883 0.033 + 1008TIP3 H136570 3.322 0.895 0.033 + 1008TIP3 H236571 3.441 0.910 -0.057 + 1008TIP3 OH236572 3.346 1.173 1.142 + 1008TIP3 H136573 3.403 1.145 1.216 + 1008TIP3 H236574 3.307 1.089 1.113 + 1008TIP3 OH236575 3.814 1.077 1.324 + 1008TIP3 H136576 3.883 1.011 1.340 + 1008TIP3 H236577 3.789 1.055 1.232 + 1009TIP3 OH236578 4.230 1.005 -0.547 + 1009TIP3 H136579 4.149 0.949 -0.545 + 1009TIP3 H236580 4.296 0.934 -0.558 + 1009TIP3 OH236581 3.335 0.535 1.255 + 1009TIP3 H136582 3.351 0.448 1.214 + 1009TIP3 H236583 3.263 0.568 1.199 + 1009TIP3 OH236584 3.748 0.565 -0.564 + 1009TIP3 H136585 3.765 0.517 -0.481 + 1009TIP3 H236586 3.839 0.572 -0.598 + 1009TIP3 OH236587 4.005 0.557 1.188 + 1009TIP3 H136588 3.980 0.589 1.100 + 1009TIP3 H236589 4.014 0.460 1.173 + 1009TIP3 OH236590 4.262 0.715 -0.581 + 1009TIP3 H136591 4.280 0.721 -0.484 + 1009TIP3 H236592 4.250 0.619 -0.590 + 1009TIP3 OH236593 3.453 0.268 1.157 + 1009TIP3 H136594 3.519 0.198 1.160 + 1009TIP3 H236595 3.431 0.277 1.251 + 1009TIP3 OH236596 3.855 0.388 -0.301 + 1009TIP3 H136597 3.798 0.328 -0.252 + 1009TIP3 H236598 3.892 0.327 -0.368 + 1009TIP3 OH236599 3.798 0.166 0.916 + 1009TIP3 H136600 3.741 0.243 0.929 + 1009TIP3 H236601 3.853 0.196 0.842 + 1009TIP3 OH236602 3.977 0.191 -0.477 + 1009TIP3 H136603 3.968 0.193 -0.573 + 1009TIP3 H236604 4.073 0.201 -0.467 + 1009TIP3 OH236605 4.285 0.412 1.289 + 1009TIP3 H136606 4.349 0.381 1.224 + 1009TIP3 H236607 4.267 0.329 1.336 + 1010TIP3 OH236608 3.855 -0.105 1.031 + 1010TIP3 H136609 3.862 -0.172 0.960 + 1010TIP3 H236610 3.841 -0.025 0.979 + 1010TIP3 OH236611 3.886 -0.262 0.774 + 1010TIP3 H136612 3.937 -0.205 0.712 + 1010TIP3 H236613 3.796 -0.259 0.736 + 1010TIP3 OH236614 4.067 0.278 0.806 + 1010TIP3 H136615 4.136 0.278 0.738 + 1010TIP3 H236616 4.029 0.366 0.792 + 1010TIP3 OH236617 3.681 0.073 1.212 + 1010TIP3 H136618 3.625 -0.006 1.207 + 1010TIP3 H236619 3.759 0.045 1.161 + 1010TIP3 OH236620 3.969 -0.525 0.811 + 1010TIP3 H136621 3.947 -0.431 0.792 + 1010TIP3 H236622 3.902 -0.571 0.756 + 1010TIP3 OH236623 4.102 -0.079 1.186 + 1010TIP3 H136624 4.062 -0.104 1.270 + 1010TIP3 H236625 4.030 -0.100 1.123 + 1010TIP3 OH236626 3.542 -0.180 1.191 + 1010TIP3 H136627 3.535 -0.253 1.127 + 1010TIP3 H236628 3.520 -0.226 1.274 + 1010TIP3 OH236629 3.945 -0.578 1.093 + 1010TIP3 H136630 4.007 -0.652 1.095 + 1010TIP3 H236631 3.940 -0.562 0.996 + 1010TIP3 OH236632 4.034 -0.399 1.288 + 1010TIP3 H136633 4.010 -0.453 1.211 + 1010TIP3 H236634 3.972 -0.324 1.281 + 1010TIP3 OH236635 3.954 1.312 -0.373 + 1010TIP3 H136636 4.050 1.314 -0.363 + 1010TIP3 H236637 3.945 1.358 -0.458 + 1011TIP3 OH236638 3.316 0.756 -0.500 + 1011TIP3 H136639 3.379 0.789 -0.433 + 1011TIP3 H236640 3.306 0.665 -0.472 + 1011TIP3 OH236641 3.229 1.278 0.050 + 1011TIP3 H136642 3.157 1.237 -0.001 + 1011TIP3 H236643 3.248 1.207 0.114 + 1011TIP3 OH236644 3.273 1.075 0.248 + 1011TIP3 H136645 3.247 0.984 0.270 + 1011TIP3 H236646 3.308 1.104 0.333 + 1011TIP3 OH236647 3.281 -0.054 1.138 + 1011TIP3 H136648 3.375 -0.080 1.135 + 1011TIP3 H236649 3.239 -0.138 1.112 + 1011TIP3 OH236650 3.456 0.873 1.208 + 1011TIP3 H136651 3.387 0.871 1.140 + 1011TIP3 H236652 3.404 0.876 1.289 + 1011TIP3 OH236653 3.740 0.976 0.774 + 1011TIP3 H136654 3.710 1.060 0.735 + 1011TIP3 H236655 3.836 0.982 0.755 + 1011TIP3 OH236656 4.218 1.138 1.062 + 1011TIP3 H136657 4.205 1.099 1.149 + 1011TIP3 H236658 4.314 1.158 1.066 + 1011TIP3 OH236659 3.478 1.270 0.806 + 1011TIP3 H136660 3.418 1.331 0.760 + 1011TIP3 H236661 3.441 1.272 0.895 + 1011TIP3 OH236662 3.729 1.247 0.664 + 1011TIP3 H136663 3.643 1.266 0.706 + 1011TIP3 H236664 3.732 1.315 0.594 + 1011TIP3 OH236665 4.195 1.224 0.619 + 1011TIP3 H136666 4.179 1.269 0.535 + 1011TIP3 H236667 4.258 1.282 0.663 + 1012TIP3 OH236668 3.436 1.149 0.501 + 1012TIP3 H136669 3.434 1.098 0.585 + 1012TIP3 H236670 3.510 1.104 0.454 + 1012TIP3 OH236671 3.635 1.023 0.348 + 1012TIP3 H136672 3.622 0.928 0.367 + 1012TIP3 H236673 3.728 1.037 0.375 + 1012TIP3 OH236674 3.911 1.073 0.432 + 1012TIP3 H136675 3.936 0.982 0.406 + 1012TIP3 H236676 3.921 1.067 0.528 + 1012TIP3 OH236677 4.264 -0.379 0.373 + 1012TIP3 H136678 4.178 -0.424 0.376 + 1012TIP3 H236679 4.298 -0.407 0.287 + 1012TIP3 OH236680 3.479 -0.515 0.093 + 1012TIP3 H136681 3.387 -0.531 0.067 + 1012TIP3 H236682 3.504 -0.598 0.134 + 1012TIP3 OH236683 3.367 -0.517 -0.281 + 1012TIP3 H136684 3.408 -0.453 -0.343 + 1012TIP3 H236685 3.294 -0.465 -0.246 + 1012TIP3 OH236686 3.931 -0.495 0.108 + 1012TIP3 H136687 4.022 -0.461 0.097 + 1012TIP3 H236688 3.927 -0.498 0.204 + 1012TIP3 OH236689 3.376 1.077 -0.188 + 1012TIP3 H136690 3.305 1.058 -0.251 + 1012TIP3 H236691 3.369 1.173 -0.181 + 1012TIP3 OH236692 3.526 -0.345 -0.440 + 1012TIP3 H136693 3.585 -0.383 -0.506 + 1012TIP3 H236694 3.590 -0.308 -0.376 + 1012TIP3 OH236695 4.062 -0.323 -0.196 + 1012TIP3 H136696 4.065 -0.385 -0.122 + 1012TIP3 H236697 4.063 -0.237 -0.149 + 1013TIP3 OH236698 4.263 1.240 -0.370 + 1013TIP3 H136699 4.352 1.276 -0.386 + 1013TIP3 H236700 4.250 1.180 -0.445 + 1013TIP3 OH236701 3.460 -0.440 1.077 + 1013TIP3 H136702 3.418 -0.525 1.102 + 1013TIP3 H236703 3.553 -0.462 1.091 + 1013TIP3 OH236704 3.702 -0.506 1.249 + 1013TIP3 H136705 3.784 -0.540 1.206 + 1013TIP3 H236706 3.663 -0.589 1.282 + 1013TIP3 OH236707 3.527 1.175 -0.499 + 1013TIP3 H136708 3.496 1.189 -0.408 + 1013TIP3 H236709 3.601 1.113 -0.484 + 1013TIP3 OH236710 -3.164 2.284 0.140 + 1013TIP3 H136711 -3.159 2.379 0.161 + 1013TIP3 H236712 -3.239 2.284 0.078 + 1013TIP3 OH236713 -3.273 2.233 0.450 + 1013TIP3 H136714 -3.275 2.181 0.532 + 1013TIP3 H236715 -3.305 2.169 0.385 + 1013TIP3 OH236716 -4.027 2.193 0.614 + 1013TIP3 H136717 -4.033 2.119 0.678 + 1013TIP3 H236718 -3.960 2.249 0.657 + 1013TIP3 OH236719 -2.909 2.507 0.283 + 1013TIP3 H136720 -2.944 2.437 0.340 + 1013TIP3 H236721 -2.878 2.571 0.350 + 1013TIP3 OH236722 -3.959 2.655 0.467 + 1013TIP3 H136723 -3.988 2.566 0.440 + 1013TIP3 H236724 -3.865 2.639 0.485 + 1013TIP3 OH236725 -4.214 2.025 -0.111 + 1013TIP3 H136726 -4.252 2.107 -0.077 + 1013TIP3 H236727 -4.292 1.967 -0.114 + 1014TIP3 OH236728 -4.207 2.230 0.172 + 1014TIP3 H136729 -4.186 2.168 0.244 + 1014TIP3 H236730 -4.122 2.272 0.155 + 1014TIP3 OH236731 -3.201 3.044 0.339 + 1014TIP3 H136732 -3.142 2.973 0.308 + 1014TIP3 H236733 -3.229 3.010 0.425 + 1014TIP3 OH236734 -3.426 2.485 0.507 + 1014TIP3 H136735 -3.392 2.413 0.450 + 1014TIP3 H236736 -3.345 2.501 0.560 + 1014TIP3 OH236737 -2.551 1.639 0.564 + 1014TIP3 H136738 -2.529 1.695 0.641 + 1014TIP3 H236739 -2.487 1.672 0.499 + 1014TIP3 OH236740 -3.096 1.919 0.556 + 1014TIP3 H136741 -3.081 1.824 0.565 + 1014TIP3 H236742 -3.106 1.928 0.460 + 1014TIP3 OH236743 -3.797 1.720 0.266 + 1014TIP3 H136744 -3.786 1.805 0.220 + 1014TIP3 H236745 -3.834 1.666 0.193 + 1014TIP3 OH236746 -3.032 1.730 0.063 + 1014TIP3 H136747 -2.993 1.676 0.134 + 1014TIP3 H236748 -2.951 1.776 0.032 + 1014TIP3 OH236749 -4.138 1.994 0.319 + 1014TIP3 H136750 -4.080 1.952 0.385 + 1014TIP3 H236751 -4.120 1.939 0.241 + 1014TIP3 OH236752 -3.590 2.130 0.261 + 1014TIP3 H136753 -3.522 2.074 0.303 + 1014TIP3 H236754 -3.644 2.064 0.215 + 1014TIP3 OH236755 -2.487 1.770 0.814 + 1014TIP3 H136756 -2.545 1.845 0.791 + 1014TIP3 H236757 -2.493 1.772 0.911 + 1015TIP3 OH236758 -3.917 1.603 0.683 + 1015TIP3 H136759 -3.964 1.644 0.610 + 1015TIP3 H236760 -3.981 1.617 0.756 + 1015TIP3 OH236761 -3.171 2.574 0.022 + 1015TIP3 H136762 -3.201 2.554 -0.067 + 1015TIP3 H236763 -3.215 2.659 0.041 + 1015TIP3 OH236764 -3.626 2.387 0.694 + 1015TIP3 H136765 -3.699 2.447 0.721 + 1015TIP3 H236766 -3.564 2.448 0.651 + 1015TIP3 OH236767 -2.844 1.669 0.295 + 1015TIP3 H136768 -2.872 1.601 0.357 + 1015TIP3 H236769 -2.783 1.721 0.350 + 1015TIP3 OH236770 -3.958 1.807 0.473 + 1015TIP3 H136771 -3.893 1.863 0.521 + 1015TIP3 H236772 -3.899 1.768 0.405 + 1015TIP3 OH236773 -3.827 2.573 0.769 + 1015TIP3 H136774 -3.830 2.665 0.735 + 1015TIP3 H236775 -3.916 2.567 0.809 + 1015TIP3 OH236776 -4.182 2.537 -0.142 + 1015TIP3 H136777 -4.264 2.555 -0.193 + 1015TIP3 H236778 -4.191 2.599 -0.067 + 1015TIP3 OH236779 -2.851 2.689 0.532 + 1015TIP3 H136780 -2.948 2.701 0.534 + 1015TIP3 H236781 -2.822 2.774 0.496 + 1015TIP3 OH236782 -2.815 1.579 0.683 + 1015TIP3 H136783 -2.892 1.617 0.639 + 1015TIP3 H236784 -2.744 1.595 0.618 + 1015TIP3 OH236785 -3.504 1.347 0.392 + 1015TIP3 H136786 -3.528 1.253 0.387 + 1015TIP3 H236787 -3.587 1.386 0.428 + 1016TIP3 OH236788 -3.019 2.882 0.191 + 1016TIP3 H136789 -2.971 2.804 0.158 + 1016TIP3 H236790 -2.953 2.953 0.178 + 1016TIP3 OH236791 -2.875 2.669 0.051 + 1016TIP3 H136792 -2.927 2.624 -0.017 + 1016TIP3 H236793 -2.881 2.606 0.125 + 1016TIP3 OH236794 -2.724 2.553 0.900 + 1016TIP3 H136795 -2.731 2.487 0.829 + 1016TIP3 H236796 -2.707 2.635 0.851 + 1016TIP3 OH236797 -3.283 2.241 -0.134 + 1016TIP3 H136798 -3.353 2.303 -0.164 + 1016TIP3 H236799 -3.219 2.248 -0.206 + 1016TIP3 OH236800 -3.264 2.063 -0.419 + 1016TIP3 H136801 -3.188 2.086 -0.363 + 1016TIP3 H236802 -3.222 2.005 -0.484 + 1016TIP3 OH236803 -2.547 2.168 0.694 + 1016TIP3 H136804 -2.616 2.235 0.703 + 1016TIP3 H236805 -2.495 2.202 0.619 + 1016TIP3 OH236806 -2.944 2.238 -0.022 + 1016TIP3 H136807 -3.010 2.265 0.046 + 1016TIP3 H236808 -2.882 2.185 0.032 + 1016TIP3 OH236809 -2.961 2.096 0.862 + 1016TIP3 H136810 -2.954 2.178 0.913 + 1016TIP3 H236811 -3.025 2.125 0.795 + 1016TIP3 OH236812 -3.782 2.321 0.154 + 1016TIP3 H136813 -3.816 2.278 0.074 + 1016TIP3 H236814 -3.718 2.254 0.187 + 1016TIP3 OH236815 -3.648 2.659 0.430 + 1016TIP3 H136816 -3.659 2.623 0.341 + 1016TIP3 H236817 -3.568 2.613 0.461 + 1017TIP3 OH236818 -3.726 2.203 0.502 + 1017TIP3 H136819 -3.667 2.207 0.425 + 1017TIP3 H236820 -3.688 2.268 0.563 + 1017TIP3 OH236821 -3.131 2.752 0.562 + 1017TIP3 H136822 -3.129 2.819 0.633 + 1017TIP3 H236823 -3.153 2.670 0.610 + 1017TIP3 OH236824 -3.642 2.633 0.988 + 1017TIP3 H136825 -3.695 2.699 1.036 + 1017TIP3 H236826 -3.706 2.605 0.919 + 1017TIP3 OH236827 -3.036 2.137 -0.261 + 1017TIP3 H136828 -2.988 2.178 -0.186 + 1017TIP3 H236829 -2.991 2.184 -0.336 + 1017TIP3 OH236830 -3.956 2.267 0.903 + 1017TIP3 H136831 -3.948 2.327 0.979 + 1017TIP3 H236832 -4.053 2.263 0.893 + 1017TIP3 OH236833 -3.303 2.846 0.080 + 1017TIP3 H136834 -3.257 2.877 0.159 + 1017TIP3 H236835 -3.352 2.925 0.052 + 1017TIP3 OH236836 -3.835 2.848 1.072 + 1017TIP3 H136837 -3.842 2.853 0.975 + 1017TIP3 H236838 -3.927 2.830 1.099 + 1017TIP3 OH236839 -2.689 1.344 -0.344 + 1017TIP3 H136840 -2.772 1.348 -0.296 + 1017TIP3 H236841 -2.651 1.433 -0.331 + 1017TIP3 OH236842 -3.892 2.193 -0.093 + 1017TIP3 H136843 -3.917 2.270 -0.146 + 1017TIP3 H236844 -3.961 2.129 -0.117 + 1017TIP3 OH236845 -2.564 2.773 -0.474 + 1017TIP3 H136846 -2.551 2.867 -0.450 + 1017TIP3 H236847 -2.477 2.735 -0.453 + 1018TIP3 OH236848 -4.266 2.476 0.761 + 1018TIP3 H136849 -4.288 2.443 0.673 + 1018TIP3 H236850 -4.307 2.407 0.817 + 1018TIP3 OH236851 -4.282 2.754 0.459 + 1018TIP3 H136852 -4.196 2.714 0.478 + 1018TIP3 H236853 -4.300 2.805 0.539 + 1018TIP3 OH236854 -2.441 2.813 1.053 + 1018TIP3 H136855 -2.451 2.717 1.035 + 1018TIP3 H236856 -2.533 2.836 1.079 + 1018TIP3 OH236857 -3.378 2.737 0.932 + 1018TIP3 H136858 -3.371 2.820 0.983 + 1018TIP3 H236859 -3.469 2.707 0.954 + 1018TIP3 OH236860 -3.347 3.119 -0.071 + 1018TIP3 H136861 -3.349 3.129 -0.168 + 1018TIP3 H236862 -3.344 3.211 -0.040 + 1018TIP3 OH236863 -3.976 3.031 0.092 + 1018TIP3 H136864 -3.954 2.990 0.178 + 1018TIP3 H236865 -4.055 2.980 0.069 + 1018TIP3 OH236866 -3.019 3.061 -0.353 + 1018TIP3 H136867 -2.961 2.995 -0.397 + 1018TIP3 H236868 -3.025 3.024 -0.263 + 1018TIP3 OH236869 -3.080 3.003 -0.073 + 1018TIP3 H136870 -3.175 3.018 -0.059 + 1018TIP3 H236871 -3.064 2.933 -0.008 + 1018TIP3 OH236872 -2.765 1.951 1.093 + 1018TIP3 H136873 -2.814 1.990 1.019 + 1018TIP3 H236874 -2.759 1.857 1.065 + 1018TIP3 OH236875 -4.071 2.616 0.909 + 1018TIP3 H136876 -4.042 2.559 0.982 + 1018TIP3 H236877 -4.147 2.567 0.870 + 1019TIP3 OH236878 -3.748 1.465 0.481 + 1019TIP3 H136879 -3.830 1.454 0.431 + 1019TIP3 H236880 -3.774 1.535 0.543 + 1019TIP3 OH236881 -3.311 1.421 0.847 + 1019TIP3 H136882 -3.258 1.368 0.910 + 1019TIP3 H236883 -3.401 1.387 0.860 + 1019TIP3 OH236884 -2.996 1.800 0.896 + 1019TIP3 H136885 -3.054 1.784 0.973 + 1019TIP3 H236886 -3.001 1.896 0.885 + 1019TIP3 OH236887 -2.905 2.278 -0.466 + 1019TIP3 H136888 -2.921 2.270 -0.562 + 1019TIP3 H236889 -2.816 2.317 -0.466 + 1019TIP3 OH236890 -3.289 1.662 -0.403 + 1019TIP3 H136891 -3.366 1.656 -0.343 + 1019TIP3 H236892 -3.327 1.614 -0.479 + 1019TIP3 OH236893 -3.760 1.942 0.623 + 1019TIP3 H136894 -3.820 1.952 0.699 + 1019TIP3 H236895 -3.756 2.034 0.587 + 1019TIP3 OH236896 -3.770 1.949 0.110 + 1019TIP3 H136897 -3.866 1.943 0.095 + 1019TIP3 H236898 -3.737 1.930 0.020 + 1019TIP3 OH236899 -3.172 1.992 -0.063 + 1019TIP3 H136900 -3.230 2.071 -0.050 + 1019TIP3 H236901 -3.105 2.038 -0.116 + 1019TIP3 OH236902 -3.288 2.027 1.126 + 1019TIP3 H136903 -3.338 1.950 1.160 + 1019TIP3 H236904 -3.200 2.012 1.165 + 1019TIP3 OH236905 -3.120 1.936 0.261 + 1019TIP3 H136906 -3.140 2.001 0.192 + 1019TIP3 H236907 -3.101 1.857 0.208 + 1020TIP3 OH236908 -4.024 1.958 0.806 + 1020TIP3 H136909 -3.998 1.995 0.892 + 1020TIP3 H236910 -4.052 1.869 0.830 + 1020TIP3 OH236911 -3.684 1.720 -0.530 + 1020TIP3 H136912 -3.726 1.678 -0.453 + 1020TIP3 H236913 -3.759 1.735 -0.589 + 1020TIP3 OH236914 -4.317 1.722 0.174 + 1020TIP3 H136915 -4.307 1.690 0.265 + 1020TIP3 H236916 -4.284 1.647 0.123 + 1020TIP3 OH236917 -4.208 1.758 -0.247 + 1020TIP3 H136918 -4.148 1.787 -0.319 + 1020TIP3 H236919 -4.291 1.796 -0.276 + 1020TIP3 OH236920 -3.212 2.113 0.711 + 1020TIP3 H136921 -3.167 2.041 0.662 + 1020TIP3 H236922 -3.244 2.066 0.789 + 1020TIP3 OH236923 -3.490 1.712 0.209 + 1020TIP3 H136924 -3.584 1.703 0.232 + 1020TIP3 H236925 -3.448 1.687 0.293 + 1020TIP3 OH236926 -4.038 1.836 0.076 + 1020TIP3 H136927 -4.115 1.849 0.019 + 1020TIP3 H236928 -4.004 1.751 0.043 + 1020TIP3 OH236929 -3.665 1.861 -0.153 + 1020TIP3 H136930 -3.572 1.886 -0.151 + 1020TIP3 H236931 -3.703 1.920 -0.222 + 1020TIP3 OH236932 -3.054 1.622 0.516 + 1020TIP3 H136933 -3.117 1.622 0.592 + 1020TIP3 H236934 -3.112 1.588 0.446 + 1020TIP3 OH236935 -3.821 1.988 -0.370 + 1020TIP3 H136936 -3.885 1.960 -0.437 + 1020TIP3 H236937 -3.743 2.007 -0.425 + 1021TIP3 OH236938 -2.753 3.203 1.182 + 1021TIP3 H136939 -2.729 3.245 1.097 + 1021TIP3 H236940 -2.681 3.232 1.240 + 1021TIP3 OH236941 -3.951 2.462 1.125 + 1021TIP3 H136942 -3.890 2.466 1.201 + 1021TIP3 H236943 -4.037 2.471 1.172 + 1021TIP3 OH236944 -3.386 1.962 0.394 + 1021TIP3 H136945 -3.313 1.914 0.353 + 1021TIP3 H236946 -3.406 1.904 0.471 + 1021TIP3 OH236947 -3.873 1.599 0.023 + 1021TIP3 H136948 -3.923 1.516 0.027 + 1021TIP3 H236949 -3.795 1.571 -0.027 + 1021TIP3 OH236950 -3.489 1.812 0.617 + 1021TIP3 H136951 -3.569 1.866 0.623 + 1021TIP3 H236952 -3.442 1.834 0.701 + 1021TIP3 OH236953 -3.471 2.440 -0.187 + 1021TIP3 H136954 -3.550 2.394 -0.224 + 1021TIP3 H236955 -3.496 2.449 -0.092 + 1021TIP3 OH236956 -2.756 2.364 0.685 + 1021TIP3 H136957 -2.704 2.417 0.620 + 1021TIP3 H236958 -2.840 2.353 0.638 + 1021TIP3 OH236959 -3.313 2.449 0.943 + 1021TIP3 H136960 -3.344 2.416 1.028 + 1021TIP3 H236961 -3.344 2.541 0.943 + 1021TIP3 OH236962 -3.977 2.378 0.381 + 1021TIP3 H136963 -3.909 2.371 0.312 + 1021TIP3 H236964 -3.962 2.297 0.433 + 1021TIP3 OH236965 -3.238 2.583 -0.296 + 1021TIP3 H136966 -3.264 2.670 -0.259 + 1021TIP3 H236967 -3.314 2.528 -0.268 + 1022TIP3 OH236968 -4.238 2.231 0.947 + 1022TIP3 H136969 -4.231 2.167 1.019 + 1022TIP3 H236970 -4.287 2.181 0.878 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0.095 + 1022TIP3 H236997 -3.615 2.434 0.121 + 1023TIP3 OH236998 -3.526 2.910 0.717 + 1023TIP3 H136999 -3.471 2.984 0.687 + 1023TIP3 H237000 -3.464 2.861 0.772 + 1023TIP3 OH237001 -3.681 3.004 0.041 + 1023TIP3 H137002 -3.777 3.019 0.048 + 1023TIP3 H237003 -3.647 3.093 0.064 + 1023TIP3 OH237004 -3.186 2.484 0.673 + 1023TIP3 H137005 -3.214 2.457 0.762 + 1023TIP3 H237006 -3.111 2.424 0.656 + 1023TIP3 OH237007 -2.968 2.613 -0.436 + 1023TIP3 H137008 -2.927 2.572 -0.358 + 1023TIP3 H237009 -3.061 2.601 -0.412 + 1023TIP3 OH237010 -2.893 2.943 0.914 + 1023TIP3 H137011 -2.967 2.897 0.871 + 1023TIP3 H237012 -2.881 3.021 0.857 + 1023TIP3 OH237013 -2.496 3.041 -0.382 + 1023TIP3 H137014 -2.425 3.105 -0.403 + 1023TIP3 H237015 -2.572 3.101 -0.381 + 1023TIP3 OH237016 -4.101 1.687 0.885 + 1023TIP3 H137017 -4.188 1.725 0.861 + 1023TIP3 H237018 -4.122 1.602 0.925 + 1023TIP3 OH237019 -2.872 2.477 -0.196 + 1023TIP3 H137020 -2.899 2.403 -0.140 + 1023TIP3 H237021 -2.775 2.475 -0.186 + 1023TIP3 OH237022 -4.128 2.857 0.725 + 1023TIP3 H137023 -4.109 2.763 0.736 + 1023TIP3 H237024 -4.096 2.891 0.810 + 1023TIP3 OH237025 -3.544 2.720 -0.577 + 1023TIP3 H137026 -3.516 2.641 -0.627 + 1023TIP3 H237027 -3.587 2.680 -0.500 + 1024TIP3 OH237028 -3.658 2.670 -0.306 + 1024TIP3 H137029 -3.612 2.620 -0.237 + 1024TIP3 H237030 -3.646 2.763 -0.275 + 1024TIP3 OH237031 -3.985 2.413 -0.271 + 1024TIP3 H137032 -4.056 2.454 -0.215 + 1024TIP3 H237033 -3.938 2.494 -0.296 + 1024TIP3 OH237034 -3.210 1.662 0.735 + 1024TIP3 H137035 -3.148 1.690 0.804 + 1024TIP3 H237036 -3.259 1.589 0.778 + 1024TIP3 OH237037 -3.365 2.834 -0.243 + 1024TIP3 H137038 -3.447 2.883 -0.225 + 1024TIP3 H237039 -3.330 2.882 -0.319 + 1024TIP3 OH237040 -3.377 1.802 -0.043 + 1024TIP3 H137041 -3.322 1.879 -0.020 + 1024TIP3 H237042 -3.426 1.787 0.041 + 1024TIP3 OH237043 -3.368 1.897 0.872 + 1024TIP3 H137044 -3.364 1.949 0.953 + 1024TIP3 H237045 -3.314 1.820 0.895 + 1024TIP3 OH237046 -3.318 1.519 0.042 + 1024TIP3 H137047 -3.355 1.570 0.116 + 1024TIP3 H237048 -3.247 1.577 0.014 + 1024TIP3 OH237049 -3.644 2.941 -0.244 + 1024TIP3 H137050 -3.652 3.021 -0.299 + 1024TIP3 H237051 -3.659 2.976 -0.154 + 1024TIP3 OH237052 -3.777 1.609 -0.291 + 1024TIP3 H137053 -3.764 1.688 -0.237 + 1024TIP3 H237054 -3.697 1.556 -0.273 + 1024TIP3 OH237055 -2.742 1.699 0.962 + 1024TIP3 H137056 -2.838 1.710 0.943 + 1024TIP3 H237057 -2.712 1.678 0.872 + 1025TIP3 OH237058 -2.887 2.080 0.357 + 1025TIP3 H137059 -2.969 2.032 0.335 + 1025TIP3 H237060 -2.837 2.011 0.407 + 1025TIP3 OH237061 -3.930 2.697 -0.388 + 1025TIP3 H137062 -3.854 2.743 -0.349 + 1025TIP3 H237063 -3.884 2.643 -0.454 + 1025TIP3 OH237064 -4.113 1.913 -0.471 + 1025TIP3 H137065 -4.113 2.009 -0.452 + 1025TIP3 H237066 -4.188 1.900 -0.530 + 1025TIP3 OH237067 -2.788 2.968 0.502 + 1025TIP3 H137068 -2.805 3.050 0.451 + 1025TIP3 H237069 -2.695 2.982 0.526 + 1025TIP3 OH237070 -4.027 1.411 0.397 + 1025TIP3 H137071 -4.056 1.406 0.305 + 1025TIP3 H237072 -4.067 1.330 0.435 + 1025TIP3 OH237073 -4.135 2.778 0.027 + 1025TIP3 H137074 -4.227 2.808 0.034 + 1025TIP3 H237075 -4.107 2.817 -0.056 + 1025TIP3 OH237076 -4.214 3.053 1.148 + 1025TIP3 H137077 -4.151 3.052 1.222 + 1025TIP3 H237078 -4.216 2.957 1.133 + 1025TIP3 OH237079 -3.719 2.966 1.323 + 1025TIP3 H137080 -3.656 2.894 1.339 + 1025TIP3 H237081 -3.750 2.943 1.234 + 1025TIP3 OH237082 -3.322 2.890 -0.527 + 1025TIP3 H137083 -3.399 2.830 -0.537 + 1025TIP3 H237084 -3.253 2.835 -0.565 + 1025TIP3 OH237085 -3.085 2.797 1.184 + 1025TIP3 H137086 -3.121 2.712 1.216 + 1025TIP3 H237087 -3.011 2.812 1.245 + 1026TIP3 OH237088 -2.860 2.881 -0.517 + 1026TIP3 H137089 -2.843 2.801 -0.464 + 1026TIP3 H237090 -2.780 2.885 -0.572 + 1026TIP3 OH237091 -4.199 2.456 1.209 + 1026TIP3 H137092 -4.190 2.366 1.173 + 1026TIP3 H237093 -4.287 2.482 1.178 + 1026TIP3 OH237094 -3.781 2.464 -0.543 + 1026TIP3 H137095 -3.763 2.405 -0.468 + 1026TIP3 H237096 -3.696 2.461 -0.590 + 1026TIP3 OH237097 -3.539 2.442 1.189 + 1026TIP3 H137098 -3.569 2.474 1.102 + 1026TIP3 H237099 -3.531 2.345 1.174 + 1026TIP3 OH237100 -3.255 2.597 -0.582 + 1026TIP3 H137101 -3.261 2.593 -0.485 + 1026TIP3 H237102 -3.261 2.502 -0.604 + 1026TIP3 OH237103 -3.001 2.403 0.928 + 1026TIP3 H137104 -2.923 2.456 0.908 + 1026TIP3 H237105 -3.071 2.470 0.926 + 1026TIP3 OH237106 -4.134 2.129 1.186 + 1026TIP3 H137107 -4.056 2.072 1.176 + 1026TIP3 H237108 -4.125 2.156 1.279 + 1026TIP3 OH237109 -3.672 2.272 -0.309 + 1026TIP3 H137110 -3.736 2.223 -0.255 + 1026TIP3 H237111 -3.644 2.204 -0.373 + 1026TIP3 OH237112 -3.750 2.049 0.917 + 1026TIP3 H137113 -3.806 2.127 0.933 + 1026TIP3 H237114 -3.685 2.084 0.853 + 1026TIP3 OH237115 -3.576 2.073 -0.484 + 1026TIP3 H137116 -3.582 2.080 -0.581 + 1026TIP3 H237117 -3.479 2.076 -0.471 + 1027TIP3 OH237118 -3.218 2.320 1.273 + 1027TIP3 H137119 -3.129 2.299 1.239 + 1027TIP3 H237120 -3.245 2.234 1.309 + 1027TIP3 OH237121 -2.628 2.321 -0.554 + 1027TIP3 H137122 -2.648 2.284 -0.641 + 1027TIP3 H237123 -2.637 2.417 -0.573 + 1027TIP3 OH237124 -3.691 1.778 1.030 + 1027TIP3 H137125 -3.684 1.712 0.959 + 1027TIP3 H237126 -3.711 1.859 0.979 + 1027TIP3 OH237127 -3.657 1.626 0.775 + 1027TIP3 H137128 -3.606 1.676 0.709 + 1027TIP3 H237129 -3.748 1.627 0.739 + 1027TIP3 OH237130 -3.501 2.170 0.815 + 1027TIP3 H137131 -3.417 2.161 0.766 + 1027TIP3 H237132 -3.532 2.257 0.784 + 1027TIP3 OH237133 -3.044 1.963 1.294 + 1027TIP3 H137134 -3.021 1.869 1.305 + 1027TIP3 H237135 -2.955 2.002 1.286 + 1027TIP3 OH237136 -2.948 2.242 1.143 + 1027TIP3 H137137 -2.981 2.303 1.073 + 1027TIP3 H237138 -2.858 2.226 1.108 + 1027TIP3 OH237139 -3.876 1.968 1.207 + 1027TIP3 H137140 -3.930 1.886 1.210 + 1027TIP3 H237141 -3.796 1.938 1.162 + 1027TIP3 OH237142 -3.585 1.358 0.810 + 1027TIP3 H137143 -3.604 1.452 0.794 + 1027TIP3 H237144 -3.655 1.315 0.756 + 1027TIP3 OH237145 -3.459 1.815 1.189 + 1027TIP3 H137146 -3.493 1.792 1.277 + 1027TIP3 H237147 -3.538 1.795 1.135 + 1028TIP3 OH237148 -3.204 1.720 1.075 + 1028TIP3 H137149 -3.293 1.723 1.116 + 1028TIP3 H237150 -3.158 1.656 1.133 + 1028TIP3 OH237151 -3.022 1.568 1.248 + 1028TIP3 H137152 -3.036 1.473 1.265 + 1028TIP3 H237153 -3.038 1.609 1.335 + 1028TIP3 OH237154 -4.014 1.712 1.192 + 1028TIP3 H137155 -4.016 1.638 1.128 + 1028TIP3 H237156 -4.032 1.665 1.276 + 1028TIP3 OH237157 -3.601 1.307 1.091 + 1028TIP3 H137158 -3.542 1.230 1.096 + 1028TIP3 H237159 -3.605 1.321 0.994 + 1028TIP3 OH237160 -3.506 1.493 1.277 + 1028TIP3 H137161 -3.536 1.434 1.204 + 1028TIP3 H237162 -3.575 1.560 1.279 + 1028TIP3 OH237163 -3.599 3.197 -0.374 + 1028TIP3 H137164 -3.504 3.209 -0.364 + 1028TIP3 H237165 -3.614 3.241 -0.458 + 1028TIP3 OH237166 -4.198 2.687 -0.467 + 1028TIP3 H137167 -4.123 2.680 -0.406 + 1028TIP3 H237168 -4.219 2.595 -0.487 + 1028TIP3 OH237169 -4.273 2.965 0.246 + 1028TIP3 H137170 -4.277 2.876 0.285 + 1028TIP3 H237171 -4.244 3.016 0.323 + 1028TIP3 OH237172 -2.516 3.086 0.552 + 1028TIP3 H137173 -2.498 3.082 0.647 + 1028TIP3 H237174 -2.430 3.113 0.517 + 1028TIP3 OH237175 -2.528 3.030 0.841 + 1028TIP3 H137176 -2.576 2.954 0.803 + 1028TIP3 H237177 -2.467 2.983 0.900 + 1029TIP3 OH237178 -2.726 2.575 1.267 + 1029TIP3 H137179 -2.813 2.580 1.310 + 1029TIP3 H237180 -2.680 2.653 1.300 + 1029TIP3 OH237181 -2.586 2.461 -0.158 + 1029TIP3 H137182 -2.495 2.495 -0.142 + 1029TIP3 H237183 -2.593 2.399 -0.083 + 1029TIP3 OH237184 -2.540 2.259 0.045 + 1029TIP3 H137185 -2.602 2.193 0.082 + 1029TIP3 H237186 -2.470 2.264 0.113 + 1029TIP3 OH237187 -2.566 2.506 0.537 + 1029TIP3 H137188 -2.501 2.458 0.483 + 1029TIP3 H237189 -2.553 2.598 0.508 + 1029TIP3 OH237190 -2.696 2.801 0.761 + 1029TIP3 H137191 -2.770 2.839 0.812 + 1029TIP3 H237192 -2.741 2.763 0.683 + 1029TIP3 OH237193 -2.514 2.203 -0.302 + 1029TIP3 H137194 -2.565 2.231 -0.380 + 1029TIP3 H237195 -2.525 2.279 -0.243 + 1029TIP3 OH237196 -2.686 1.954 -0.478 + 1029TIP3 H137197 -2.661 2.014 -0.549 + 1029TIP3 H237198 -2.705 1.871 -0.527 + 1029TIP3 OH237199 -2.754 2.055 0.111 + 1029TIP3 H137200 -2.759 1.959 0.110 + 1029TIP3 H237201 -2.781 2.075 0.203 + 1029TIP3 OH237202 -4.256 2.321 0.518 + 1029TIP3 H137203 -4.223 2.344 0.430 + 1029TIP3 H237204 -4.176 2.280 0.558 + 1029TIP3 OH237205 -2.685 2.264 1.038 + 1029TIP3 H137206 -2.612 2.201 1.051 + 1029TIP3 H237207 -2.639 2.346 1.016 + 1030TIP3 OH237208 -2.530 2.071 1.161 + 1030TIP3 H137209 -2.608 2.018 1.135 + 1030TIP3 H237210 -2.458 2.005 1.152 + 1030TIP3 OH237211 -2.735 1.692 -0.560 + 1030TIP3 H137212 -2.674 1.636 -0.511 + 1030TIP3 H237213 -2.816 1.639 -0.567 + 1030TIP3 OH237214 -2.817 1.824 -0.085 + 1030TIP3 H137215 -2.766 1.741 -0.076 + 1030TIP3 H237216 -2.747 1.884 -0.116 + 1030TIP3 OH237217 -2.735 1.883 0.482 + 1030TIP3 H137218 -2.638 1.892 0.478 + 1030TIP3 H237219 -2.748 1.883 0.578 + 1030TIP3 OH237220 -2.720 1.951 0.765 + 1030TIP3 H137221 -2.805 1.991 0.791 + 1030TIP3 H237222 -2.666 2.030 0.743 + 1030TIP3 OH237223 -4.285 1.816 1.125 + 1030TIP3 H137224 -4.196 1.777 1.127 + 1030TIP3 H237225 -4.343 1.742 1.145 + 1030TIP3 OH237226 -2.468 1.366 1.293 + 1030TIP3 H137227 -2.419 1.297 1.243 + 1030TIP3 H237228 -2.461 1.443 1.234 + 1030TIP3 OH237229 -2.717 1.559 -0.062 + 1030TIP3 H137230 -2.693 1.523 0.025 + 1030TIP3 H237231 -2.791 1.501 -0.088 + 1030TIP3 OH237232 -4.195 1.670 0.446 + 1030TIP3 H137233 -4.160 1.580 0.440 + 1030TIP3 H237234 -4.115 1.723 0.459 + 1030TIP3 OH237235 -4.332 1.933 0.527 + 1030TIP3 H137236 -4.295 1.880 0.455 + 1030TIP3 H237237 -4.313 2.023 0.497 + 1031TIP3 OH237238 -2.527 1.574 1.119 + 1031TIP3 H137239 -2.615 1.615 1.120 + 1031TIP3 H237240 -2.535 1.517 1.040 + 1031TIP3 OH237241 -2.504 1.581 -0.416 + 1031TIP3 H137242 -2.459 1.502 -0.448 + 1031TIP3 H237243 -2.428 1.633 -0.382 + 1031TIP3 OH237244 -4.316 1.546 -0.120 + 1031TIP3 H137245 -4.400 1.573 -0.160 + 1031TIP3 H237246 -4.256 1.615 -0.157 + 1031TIP3 OH237247 -2.828 3.090 0.132 + 1031TIP3 H137248 -2.780 3.065 0.051 + 1031TIP3 H237249 -2.757 3.126 0.186 + 1031TIP3 OH237250 -4.291 1.443 0.715 + 1031TIP3 H137251 -4.360 1.433 0.785 + 1031TIP3 H237252 -4.337 1.488 0.643 + 1031TIP3 OH237253 -4.117 2.795 1.182 + 1031TIP3 H137254 -4.168 2.732 1.130 + 1031TIP3 H237255 -4.134 2.760 1.273 + 1031TIP3 OH237256 -3.802 2.861 0.775 + 1031TIP3 H137257 -3.834 2.944 0.735 + 1031TIP3 H237258 -3.706 2.869 0.755 + 1031TIP3 OH237259 -3.353 2.990 1.074 + 1031TIP3 H137260 -3.335 2.972 1.167 + 1031TIP3 H237261 -3.270 3.034 1.046 + 1031TIP3 OH237262 -3.124 3.134 1.000 + 1031TIP3 H137263 -3.053 3.072 0.975 + 1031TIP3 H237264 -3.091 3.166 1.087 + 1031TIP3 OH237265 -2.638 1.393 0.915 + 1031TIP3 H137266 -2.718 1.415 0.864 + 1031TIP3 H237267 -2.618 1.303 0.882 + 1032TIP3 OH237268 -4.069 3.165 0.798 + 1032TIP3 H137269 -4.137 3.214 0.748 + 1032TIP3 H237270 -4.103 3.173 0.888 + 1032TIP3 OH237271 -3.818 3.132 0.662 + 1032TIP3 H137272 -3.905 3.151 0.702 + 1032TIP3 H237273 -3.814 3.198 0.590 + 1032TIP3 OH237274 -3.342 3.131 0.616 + 1032TIP3 H137275 -3.379 3.175 0.538 + 1032TIP3 H237276 -3.333 3.207 0.677 + 1032TIP3 OH237277 -3.109 3.003 0.710 + 1032TIP3 H137278 -3.193 3.039 0.675 + 1032TIP3 H237279 -3.051 3.080 0.705 + 1032TIP3 OH237280 -2.856 3.175 0.726 + 1032TIP3 H137281 -2.859 3.271 0.705 + 1032TIP3 H237282 -2.826 3.139 0.641 + 1032TIP3 OH237283 -4.125 3.041 0.496 + 1032TIP3 H137284 -4.134 2.994 0.581 + 1032TIP3 H237285 -4.050 2.993 0.456 + 1032TIP3 OH237286 -3.910 2.914 0.346 + 1032TIP3 H137287 -3.927 2.821 0.373 + 1032TIP3 H237288 -3.819 2.928 0.379 + 1032TIP3 OH237289 -3.629 2.956 0.432 + 1032TIP3 H137290 -3.612 2.863 0.409 + 1032TIP3 H237291 -3.624 2.952 0.528 + 1032TIP3 OH237292 -3.297 1.544 0.351 + 1032TIP3 H137293 -3.364 1.477 0.374 + 1032TIP3 H237294 -3.232 1.491 0.302 + 1032TIP3 OH237295 -2.801 1.350 0.410 + 1032TIP3 H137296 -2.724 1.391 0.366 + 1032TIP3 H237297 -2.874 1.374 0.352 + 1033TIP3 OH237298 -2.602 1.463 0.192 + 1033TIP3 H137299 -2.530 1.409 0.153 + 1033TIP3 H237300 -2.558 1.550 0.201 + 1033TIP3 OH237301 -4.102 1.400 0.113 + 1033TIP3 H137302 -4.178 1.372 0.061 + 1033TIP3 H237303 -4.046 1.319 0.106 + 1033TIP3 OH237304 -4.185 1.366 -0.305 + 1033TIP3 H137305 -4.132 1.432 -0.354 + 1033TIP3 H237306 -4.234 1.423 -0.243 + 1033TIP3 OH237307 -3.610 1.411 0.102 + 1033TIP3 H137308 -3.514 1.416 0.093 + 1033TIP3 H237309 -3.620 1.392 0.196 + 1033TIP3 OH237310 -3.059 1.403 0.244 + 1033TIP3 H137311 -3.028 1.381 0.155 + 1033TIP3 H237312 -3.094 1.317 0.274 + 1033TIP3 OH237313 -2.961 1.414 -0.155 + 1033TIP3 H137314 -3.042 1.427 -0.206 + 1033TIP3 H237315 -2.971 1.320 -0.132 + 1033TIP3 OH237316 -4.186 2.965 -0.200 + 1033TIP3 H137317 -4.251 2.946 -0.268 + 1033TIP3 H237318 -4.184 3.062 -0.201 + 1033TIP3 OH237319 -4.006 1.553 -0.449 + 1033TIP3 H137320 -3.951 1.492 -0.501 + 1033TIP3 H237321 -3.944 1.580 -0.379 + 1033TIP3 OH237322 -3.479 1.572 -0.201 + 1033TIP3 H137323 -3.470 1.504 -0.132 + 1033TIP3 H237324 -3.493 1.651 -0.148 + 1033TIP3 OH237325 -3.295 3.144 -0.366 + 1033TIP3 H137326 -3.198 3.145 -0.370 + 1033TIP3 H237327 -3.315 3.078 -0.435 + 1034TIP3 OH237328 -2.646 3.046 -0.108 + 1034TIP3 H137329 -2.668 2.963 -0.152 + 1034TIP3 H237330 -2.648 3.109 -0.182 + 1034TIP3 OH237331 -4.080 1.444 1.070 + 1034TIP3 H137332 -4.125 1.366 1.109 + 1034TIP3 H237333 -3.988 1.427 1.097 + 1034TIP3 OH237334 -3.842 1.379 1.246 + 1034TIP3 H137335 -3.761 1.344 1.205 + 1034TIP3 H237336 -3.878 1.299 1.288 + 1034TIP3 OH237337 -4.011 3.066 -0.501 + 1034TIP3 H137338 -4.042 3.082 -0.410 + 1034TIP3 H237339 -3.942 2.999 -0.486 + 1034TIP3 OH237340 -3.030 1.286 1.261 + 1034TIP3 H137341 -3.026 1.247 1.350 + 1034TIP3 H237342 -2.936 1.286 1.235 + 1034TIP3 OH237343 -2.697 2.922 1.133 + 1034TIP3 H137344 -2.767 2.903 1.069 + 1034TIP3 H237345 -2.711 3.017 1.149 + 1034TIP3 OH237346 -2.112 2.199 0.605 + 1034TIP3 H137347 -2.118 2.117 0.657 + 1034TIP3 H237348 -2.060 2.254 0.666 + 1034TIP3 OH237349 -2.048 2.655 0.478 + 1034TIP3 H137350 -2.076 2.565 0.450 + 1034TIP3 H237351 -1.961 2.635 0.513 + 1034TIP3 OH237352 -2.375 1.989 0.015 + 1034TIP3 H137353 -2.409 2.080 0.015 + 1034TIP3 H237354 -2.444 1.942 -0.033 + 1034TIP3 OH237355 -2.285 2.225 0.207 + 1034TIP3 H137356 -2.264 2.142 0.252 + 1034TIP3 H237357 -2.208 2.234 0.148 + 1035TIP3 OH237358 -1.895 1.737 0.264 + 1035TIP3 H137359 -1.931 1.819 0.230 + 1035TIP3 H237360 -1.941 1.671 0.209 + 1035TIP3 OH237361 -2.217 1.964 0.341 + 1035TIP3 H137362 -2.142 1.919 0.383 + 1035TIP3 H237363 -2.207 1.934 0.249 + 1035TIP3 OH237364 -2.314 2.546 -0.144 + 1035TIP3 H137365 -2.326 2.597 -0.225 + 1035TIP3 H237366 -2.293 2.614 -0.077 + 1035TIP3 OH237367 -1.131 2.880 0.160 + 1035TIP3 H137368 -1.071 2.804 0.160 + 1035TIP3 H237369 -1.068 2.955 0.164 + 1035TIP3 OH237370 -0.830 2.534 0.885 + 1035TIP3 H137371 -0.840 2.477 0.808 + 1035TIP3 H237372 -0.833 2.623 0.844 + 1035TIP3 OH237373 -1.374 2.101 -0.425 + 1035TIP3 H137374 -1.284 2.130 -0.405 + 1035TIP3 H237375 -1.357 2.027 -0.486 + 1035TIP3 OH237376 -2.059 2.265 0.890 + 1035TIP3 H137377 -2.043 2.322 0.968 + 1035TIP3 H237378 -2.155 2.253 0.894 + 1035TIP3 OH237379 -1.428 2.833 0.073 + 1035TIP3 H137380 -1.353 2.859 0.128 + 1035TIP3 H237381 -1.466 2.916 0.042 + 1035TIP3 OH237382 -1.941 2.852 1.041 + 1035TIP3 H137383 -1.932 2.813 0.954 + 1035TIP3 H237384 -2.016 2.804 1.078 + 1035TIP3 OH237385 -2.042 2.202 -0.060 + 1035TIP3 H137386 -2.029 2.265 -0.132 + 1035TIP3 H237387 -2.066 2.121 -0.104 + 1036TIP3 OH237388 -0.701 2.782 -0.472 + 1036TIP3 H137389 -0.675 2.870 -0.438 + 1036TIP3 H237390 -0.631 2.728 -0.432 + 1036TIP3 OH237391 -2.403 2.465 0.785 + 1036TIP3 H137392 -2.443 2.462 0.696 + 1036TIP3 H237393 -2.383 2.371 0.802 + 1036TIP3 OH237394 -2.397 2.755 0.475 + 1036TIP3 H137395 -2.305 2.724 0.483 + 1036TIP3 H237396 -2.402 2.815 0.551 + 1036TIP3 OH237397 -0.558 2.814 1.053 + 1036TIP3 H137398 -0.571 2.719 1.037 + 1036TIP3 H237399 -0.648 2.840 1.082 + 1036TIP3 OH237400 -1.478 3.129 -0.057 + 1036TIP3 H137401 -1.470 3.108 -0.151 + 1036TIP3 H237402 -1.451 3.222 -0.051 + 1036TIP3 OH237403 -2.085 3.035 0.093 + 1036TIP3 H137404 -2.066 2.986 0.175 + 1036TIP3 H237405 -2.166 2.991 0.063 + 1036TIP3 OH237406 -1.132 3.059 -0.356 + 1036TIP3 H137407 -1.083 2.986 -0.398 + 1036TIP3 H237408 -1.141 3.026 -0.265 + 1036TIP3 OH237409 -1.194 3.011 -0.079 + 1036TIP3 H137410 -1.291 3.011 -0.076 + 1036TIP3 H237411 -1.174 2.942 -0.012 + 1036TIP3 OH237412 -0.840 1.975 1.096 + 1036TIP3 H137413 -0.914 2.005 1.042 + 1036TIP3 H237414 -0.847 1.879 1.086 + 1036TIP3 OH237415 -2.151 2.626 0.888 + 1036TIP3 H137416 -2.110 2.575 0.960 + 1036TIP3 H237417 -2.218 2.565 0.855 + 1037TIP3 OH237418 -1.426 1.681 -0.436 + 1037TIP3 H137419 -1.479 1.676 -0.356 + 1037TIP3 H237420 -1.449 1.599 -0.482 + 1037TIP3 OH237421 -2.142 1.965 0.799 + 1037TIP3 H137422 -2.102 1.987 0.883 + 1037TIP3 H237423 -2.147 1.868 0.806 + 1037TIP3 OH237424 -1.789 1.714 -0.540 + 1037TIP3 H137425 -1.821 1.674 -0.456 + 1037TIP3 H237426 -1.871 1.737 -0.583 + 1037TIP3 OH237427 -2.449 1.696 0.177 + 1037TIP3 H137428 -2.380 1.696 0.245 + 1037TIP3 H237429 -2.404 1.660 0.098 + 1037TIP3 OH237430 -2.305 1.740 -0.278 + 1037TIP3 H137431 -2.239 1.796 -0.322 + 1037TIP3 H237432 -2.365 1.806 -0.239 + 1037TIP3 OH237433 -2.117 1.853 0.080 + 1037TIP3 H137434 -2.201 1.880 0.039 + 1037TIP3 H237435 -2.097 1.768 0.036 + 1037TIP3 OH237436 -1.953 1.949 -0.362 + 1037TIP3 H137437 -1.987 1.950 -0.453 + 1037TIP3 H237438 -1.861 1.978 -0.375 + 1037TIP3 OH237439 -0.866 3.200 1.182 + 1037TIP3 H137440 -0.843 3.245 1.099 + 1037TIP3 H237441 -0.795 3.231 1.241 + 1037TIP3 OH237442 -2.074 2.455 1.124 + 1037TIP3 H137443 -2.007 2.470 1.193 + 1037TIP3 H237444 -2.155 2.469 1.177 + 1037TIP3 OH237445 -1.989 1.597 0.022 + 1037TIP3 H137446 -2.035 1.515 0.047 + 1037TIP3 H237447 -1.915 1.563 -0.030 + 1038TIP3 OH237448 -2.055 2.388 0.390 + 1038TIP3 H137449 -2.007 2.360 0.310 + 1038TIP3 H237450 -2.071 2.302 0.432 + 1038TIP3 OH237451 -2.358 2.216 0.923 + 1038TIP3 H137452 -2.333 2.168 1.004 + 1038TIP3 H237453 -2.410 2.151 0.874 + 1038TIP3 OH237454 -0.613 2.507 1.043 + 1038TIP3 H137455 -0.706 2.530 1.021 + 1038TIP3 H237456 -0.575 2.508 0.953 + 1038TIP3 OH237457 -1.837 2.698 0.130 + 1038TIP3 H137458 -1.777 2.772 0.114 + 1038TIP3 H237459 -1.922 2.732 0.103 + 1038TIP3 OH237460 -2.241 2.197 -0.422 + 1038TIP3 H137461 -2.181 2.260 -0.378 + 1038TIP3 H237462 -2.327 2.222 -0.383 + 1038TIP3 OH237463 -1.795 2.997 0.037 + 1038TIP3 H137464 -1.890 3.013 0.045 + 1038TIP3 H237465 -1.758 3.084 0.057 + 1038TIP3 OH237466 -1.009 2.927 0.902 + 1038TIP3 H137467 -1.092 2.895 0.863 + 1038TIP3 H237468 -0.998 3.013 0.857 + 1038TIP3 OH237469 -0.614 3.045 -0.375 + 1038TIP3 H137470 -0.539 3.102 -0.399 + 1038TIP3 H237471 -0.686 3.110 -0.382 + 1038TIP3 OH237472 -2.207 1.682 0.874 + 1038TIP3 H137473 -2.296 1.699 0.841 + 1038TIP3 H237474 -2.213 1.589 0.903 + 1038TIP3 OH237475 -2.244 2.850 0.726 + 1038TIP3 H137476 -2.207 2.762 0.745 + 1038TIP3 H237477 -2.217 2.897 0.805 + 1039TIP3 OH237478 -1.660 2.713 -0.552 + 1039TIP3 H137479 -1.638 2.638 -0.611 + 1039TIP3 H237480 -1.694 2.667 -0.475 + 1039TIP3 OH237481 -2.092 2.417 -0.272 + 1039TIP3 H137482 -2.159 2.447 -0.208 + 1039TIP3 H237483 -2.047 2.501 -0.293 + 1039TIP3 OH237484 -1.456 2.916 -0.246 + 1039TIP3 H137485 -1.545 2.881 -0.233 + 1039TIP3 H237486 -1.434 2.889 -0.336 + 1039TIP3 OH237487 -1.770 2.912 -0.259 + 1039TIP3 H137488 -1.765 2.997 -0.306 + 1039TIP3 H237489 -1.773 2.941 -0.167 + 1039TIP3 OH237490 -1.869 1.620 -0.287 + 1039TIP3 H137491 -1.875 1.706 -0.244 + 1039TIP3 H237492 -1.786 1.582 -0.253 + 1039TIP3 OH237493 -0.835 1.716 0.962 + 1039TIP3 H137494 -0.910 1.671 1.005 + 1039TIP3 H237495 -0.817 1.658 0.887 + 1039TIP3 OH237496 -2.018 2.693 -0.372 + 1039TIP3 H137497 -1.954 2.762 -0.349 + 1039TIP3 H237498 -1.974 2.647 -0.445 + 1039TIP3 OH237499 -2.232 1.919 -0.502 + 1039TIP3 H137500 -2.219 2.006 -0.462 + 1039TIP3 H237501 -2.327 1.910 -0.506 + 1039TIP3 OH237502 -0.921 2.957 0.506 + 1039TIP3 H137503 -0.931 3.037 0.453 + 1039TIP3 H237504 -0.827 2.959 0.525 + 1039TIP3 OH237505 -2.123 1.435 0.408 + 1039TIP3 H137506 -2.119 1.420 0.312 + 1039TIP3 H237507 -2.134 1.346 0.443 + 1040TIP3 OH237508 -2.255 2.765 0.028 + 1040TIP3 H137509 -2.330 2.821 0.051 + 1040TIP3 H237510 -2.211 2.817 -0.041 + 1040TIP3 OH237511 -2.313 3.059 1.145 + 1040TIP3 H137512 -2.252 3.031 1.216 + 1040TIP3 H237513 -2.349 2.973 1.115 + 1040TIP3 OH237514 -1.855 2.956 1.312 + 1040TIP3 H137515 -1.779 2.904 1.341 + 1040TIP3 H237516 -1.860 2.933 1.218 + 1040TIP3 OH237517 -1.440 2.886 -0.529 + 1040TIP3 H137518 -1.517 2.825 -0.537 + 1040TIP3 H237519 -1.369 2.832 -0.566 + 1040TIP3 OH237520 -1.208 2.791 1.175 + 1040TIP3 H137521 -1.227 2.698 1.193 + 1040TIP3 H237522 -1.129 2.808 1.230 + 1040TIP3 OH237523 -0.984 2.853 -0.513 + 1040TIP3 H137524 -0.938 2.788 -0.457 + 1040TIP3 H237525 -0.909 2.881 -0.568 + 1040TIP3 OH237526 -2.321 2.420 1.260 + 1040TIP3 H137527 -2.302 2.334 1.219 + 1040TIP3 H237528 -2.391 2.453 1.201 + 1040TIP3 OH237529 -1.890 2.472 -0.533 + 1040TIP3 H137530 -1.883 2.398 -0.469 + 1040TIP3 H237531 -1.809 2.457 -0.586 + 1040TIP3 OH237532 -1.369 2.596 -0.555 + 1040TIP3 H137533 -1.366 2.589 -0.459 + 1040TIP3 H237534 -1.371 2.502 -0.582 + 1040TIP3 OH237535 -2.227 2.131 1.169 + 1040TIP3 H137536 -2.160 2.061 1.170 + 1040TIP3 H237537 -2.230 2.155 1.263 + 1041TIP3 OH237538 -1.808 2.251 -0.351 + 1041TIP3 H137539 -1.826 2.218 -0.262 + 1041TIP3 H237540 -1.759 2.176 -0.389 + 1041TIP3 OH237541 -1.824 2.054 0.922 + 1041TIP3 H137542 -1.893 2.115 0.949 + 1041TIP3 H237543 -1.819 2.070 0.827 + 1041TIP3 OH237544 -1.674 2.051 -0.491 + 1041TIP3 H137545 -1.688 2.073 -0.585 + 1041TIP3 H237546 -1.582 2.078 -0.476 + 1041TIP3 OH237547 -0.759 2.289 -0.535 + 1041TIP3 H137548 -0.773 2.285 -0.631 + 1041TIP3 H237549 -0.728 2.381 -0.525 + 1041TIP3 OH237550 -1.036 2.215 1.127 + 1041TIP3 H137551 -1.069 2.294 1.085 + 1041TIP3 H237552 -0.946 2.209 1.089 + 1041TIP3 OH237553 -1.961 1.942 1.194 + 1041TIP3 H137554 -2.023 1.867 1.187 + 1041TIP3 H237555 -1.891 1.917 1.132 + 1041TIP3 OH237556 -2.120 1.706 1.185 + 1041TIP3 H137557 -2.125 1.634 1.120 + 1041TIP3 H237558 -2.140 1.660 1.268 + 1041TIP3 OH237559 -1.636 1.469 1.297 + 1041TIP3 H137560 -1.637 1.432 1.208 + 1041TIP3 H237561 -1.678 1.556 1.286 + 1041TIP3 OH237562 -1.716 3.187 -0.373 + 1041TIP3 H137563 -1.622 3.203 -0.356 + 1041TIP3 H237564 -1.728 3.239 -0.453 + 1041TIP3 OH237565 -2.315 2.641 -0.423 + 1041TIP3 H137566 -2.220 2.652 -0.404 + 1041TIP3 H237567 -2.315 2.559 -0.478 + 1042TIP3 OH237568 -2.424 3.157 0.052 + 1042TIP3 H137569 -2.496 3.118 -0.002 + 1042TIP3 H237570 -2.413 3.088 0.121 + 1042TIP3 OH237571 -2.386 2.958 0.251 + 1042TIP3 H137572 -2.414 2.871 0.283 + 1042TIP3 H237573 -2.348 2.993 0.333 + 1042TIP3 OH237574 -0.635 3.088 0.549 + 1042TIP3 H137575 -0.617 3.076 0.643 + 1042TIP3 H237576 -0.547 3.110 0.515 + 1042TIP3 OH237577 -0.648 3.023 0.839 + 1042TIP3 H137578 -0.694 2.947 0.800 + 1042TIP3 H237579 -0.589 2.978 0.901 + 1042TIP3 OH237580 -0.848 2.567 1.271 + 1042TIP3 H137581 -0.929 2.573 1.324 + 1042TIP3 H237582 -0.799 2.647 1.299 + 1042TIP3 OH237583 -0.830 2.774 0.753 + 1042TIP3 H137584 -0.891 2.829 0.807 + 1042TIP3 H237585 -0.878 2.769 0.669 + 1042TIP3 OH237586 -2.365 2.292 0.496 + 1042TIP3 H137587 -2.344 2.292 0.401 + 1042TIP3 H237588 -2.277 2.270 0.533 + 1042TIP3 OH237589 -0.773 2.256 1.031 + 1042TIP3 H137590 -0.721 2.187 1.074 + 1042TIP3 H237591 -0.720 2.336 1.041 + 1042TIP3 OH237592 -2.379 1.827 1.126 + 1042TIP3 H137593 -2.286 1.800 1.130 + 1042TIP3 H237594 -2.424 1.741 1.133 + 1042TIP3 OH237595 -2.274 1.666 0.421 + 1042TIP3 H137596 -2.229 1.578 0.422 + 1042TIP3 H237597 -2.210 1.718 0.471 + 1043TIP3 OH237598 -2.453 1.934 0.505 + 1043TIP3 H137599 -2.384 1.920 0.438 + 1043TIP3 H237600 -2.414 2.006 0.556 + 1043TIP3 OH237601 -0.623 1.587 1.163 + 1043TIP3 H137602 -0.717 1.607 1.180 + 1043TIP3 H237603 -0.627 1.506 1.112 + 1043TIP3 OH237604 -2.404 1.569 -0.072 + 1043TIP3 H137605 -2.495 1.565 -0.102 + 1043TIP3 H237606 -2.355 1.600 -0.150 + 1043TIP3 OH237607 -0.938 3.092 0.130 + 1043TIP3 H137608 -0.893 3.066 0.048 + 1043TIP3 H237609 -0.864 3.124 0.184 + 1043TIP3 OH237610 -2.397 1.435 0.732 + 1043TIP3 H137611 -2.465 1.422 0.799 + 1043TIP3 H237612 -2.441 1.496 0.670 + 1043TIP3 OH237613 -2.195 2.742 1.189 + 1043TIP3 H137614 -2.269 2.759 1.130 + 1043TIP3 H237615 -2.231 2.758 1.276 + 1043TIP3 OH237616 -1.485 2.981 1.054 + 1043TIP3 H137617 -1.466 2.939 1.139 + 1043TIP3 H237618 -1.396 3.007 1.023 + 1043TIP3 OH237619 -1.240 3.130 0.990 + 1043TIP3 H137620 -1.177 3.057 0.977 + 1043TIP3 H237621 -1.215 3.160 1.080 + 1043TIP3 OH237622 -2.183 3.152 0.805 + 1043TIP3 H137623 -2.239 3.218 0.761 + 1043TIP3 H237624 -2.215 3.160 0.896 + 1043TIP3 OH237625 -1.920 3.096 0.654 + 1043TIP3 H137626 -2.001 3.105 0.707 + 1043TIP3 H237627 -1.922 3.173 0.597 + 1044TIP3 OH237628 -1.443 3.129 0.611 + 1044TIP3 H137629 -1.501 3.168 0.544 + 1044TIP3 H237630 -1.452 3.191 0.685 + 1044TIP3 OH237631 -1.213 2.991 0.699 + 1044TIP3 H137632 -1.303 3.018 0.671 + 1044TIP3 H237633 -1.168 3.077 0.701 + 1044TIP3 OH237634 -0.965 3.172 0.725 + 1044TIP3 H137635 -0.974 3.267 0.704 + 1044TIP3 H237636 -0.940 3.137 0.638 + 1044TIP3 OH237637 -2.221 3.032 0.499 + 1044TIP3 H137638 -2.221 2.986 0.586 + 1044TIP3 H237639 -2.143 2.989 0.457 + 1044TIP3 OH237640 -2.017 2.905 0.347 + 1044TIP3 H137641 -2.028 2.812 0.375 + 1044TIP3 H237642 -1.927 2.924 0.380 + 1044TIP3 OH237643 -1.740 2.946 0.441 + 1044TIP3 H137644 -1.712 2.857 0.418 + 1044TIP3 H237645 -1.748 2.943 0.537 + 1044TIP3 OH237646 -2.161 1.379 0.124 + 1044TIP3 H137647 -2.248 1.367 0.082 + 1044TIP3 H237648 -2.119 1.293 0.108 + 1044TIP3 OH237649 -2.278 2.960 -0.178 + 1044TIP3 H137650 -2.341 2.950 -0.250 + 1044TIP3 H237651 -2.277 3.056 -0.169 + 1044TIP3 OH237652 -2.104 1.551 -0.470 + 1044TIP3 H137653 -2.057 1.467 -0.478 + 1044TIP3 H237654 -2.078 1.577 -0.380 + 1044TIP3 OH237655 -1.609 1.531 -0.191 + 1044TIP3 H137656 -1.567 1.518 -0.105 + 1044TIP3 H237657 -1.544 1.492 -0.250 + 1045TIP3 OH237658 -1.399 3.169 -0.384 + 1045TIP3 H137659 -1.304 3.149 -0.376 + 1045TIP3 H237660 -1.431 3.086 -0.424 + 1045TIP3 OH237661 -0.779 3.031 -0.117 + 1045TIP3 H137662 -0.763 2.944 -0.156 + 1045TIP3 H237663 -0.757 3.090 -0.191 + 1045TIP3 OH237664 -2.194 1.439 1.065 + 1045TIP3 H137665 -2.236 1.358 1.100 + 1045TIP3 H237666 -2.101 1.424 1.088 + 1045TIP3 OH237667 -1.959 1.376 1.241 + 1045TIP3 H137668 -1.875 1.338 1.213 + 1045TIP3 H237669 -1.998 1.298 1.284 + 1045TIP3 OH237670 -2.135 3.051 -0.498 + 1045TIP3 H137671 -2.156 3.083 -0.409 + 1045TIP3 H237672 -2.052 3.002 -0.484 + 1045TIP3 OH237673 -0.810 2.922 1.127 + 1045TIP3 H137674 -0.885 2.901 1.070 + 1045TIP3 H237675 -0.828 3.016 1.149 + 1045TIP3 OH237676 0.621 2.294 0.135 + 1045TIP3 H137677 0.611 2.391 0.134 + 1045TIP3 H237678 0.539 2.263 0.095 + 1045TIP3 OH237679 0.496 2.234 0.446 + 1045TIP3 H137680 0.497 2.173 0.521 + 1045TIP3 H237681 0.464 2.175 0.376 + 1045TIP3 OH237682 0.865 2.510 0.283 + 1045TIP3 H137683 0.830 2.434 0.331 + 1045TIP3 H237684 0.891 2.568 0.355 + 1045TIP3 OH237685 -0.181 2.634 0.462 + 1045TIP3 H137686 -0.201 2.557 0.408 + 1045TIP3 H237687 -0.087 2.621 0.483 + 1046TIP3 OH237688 0.572 3.045 0.340 + 1046TIP3 H137689 0.630 2.973 0.308 + 1046TIP3 H237690 0.543 3.010 0.426 + 1046TIP3 OH237691 0.347 2.486 0.503 + 1046TIP3 H137692 0.380 2.409 0.453 + 1046TIP3 H237693 0.427 2.503 0.556 + 1046TIP3 OH237694 0.587 2.568 0.023 + 1046TIP3 H137695 0.577 2.559 -0.073 + 1046TIP3 H237696 0.557 2.660 0.038 + 1046TIP3 OH237697 0.142 2.361 0.686 + 1046TIP3 H137698 0.056 2.405 0.690 + 1046TIP3 H237699 0.196 2.422 0.633 + 1046TIP3 OH237700 -0.057 2.571 0.770 + 1046TIP3 H137701 -0.053 2.661 0.734 + 1046TIP3 H237702 -0.143 2.574 0.815 + 1046TIP3 OH237703 0.921 2.690 0.533 + 1046TIP3 H137704 0.824 2.700 0.535 + 1046TIP3 H237705 0.947 2.776 0.496 + 1046TIP3 OH237706 0.751 2.883 0.192 + 1046TIP3 H137707 0.798 2.803 0.161 + 1046TIP3 H237708 0.818 2.952 0.177 + 1046TIP3 OH237709 0.890 2.673 0.053 + 1046TIP3 H137710 0.855 2.619 -0.019 + 1046TIP3 H237711 0.890 2.608 0.126 + 1046TIP3 OH237712 1.051 2.552 0.900 + 1046TIP3 H137713 1.036 2.486 0.830 + 1046TIP3 H237714 1.063 2.634 0.849 + 1046TIP3 OH237715 1.231 2.169 0.720 + 1046TIP3 H137716 1.140 2.201 0.718 + 1046TIP3 H237717 1.257 2.174 0.627 + 1047TIP3 OH237718 0.832 2.247 -0.027 + 1047TIP3 H137719 0.762 2.263 0.040 + 1047TIP3 H237720 0.879 2.173 0.011 + 1047TIP3 OH237721 0.844 2.065 0.856 + 1047TIP3 H137722 0.836 2.137 0.919 + 1047TIP3 H237723 0.774 2.088 0.793 + 1047TIP3 OH237724 0.121 2.659 0.424 + 1047TIP3 H137725 0.118 2.617 0.337 + 1047TIP3 H237726 0.200 2.617 0.463 + 1047TIP3 OH237727 0.637 2.753 0.562 + 1047TIP3 H137728 0.643 2.817 0.635 + 1047TIP3 H237729 0.620 2.669 0.608 + 1047TIP3 OH237730 0.131 2.634 0.988 + 1047TIP3 H137731 0.078 2.699 1.036 + 1047TIP3 H237732 0.069 2.605 0.918 + 1047TIP3 OH237733 0.703 2.154 -0.279 + 1047TIP3 H137734 0.752 2.164 -0.197 + 1047TIP3 H237735 0.758 2.202 -0.343 + 1047TIP3 OH237736 -0.211 2.239 0.899 + 1047TIP3 H137737 -0.181 2.303 0.965 + 1047TIP3 H237738 -0.287 2.282 0.862 + 1047TIP3 OH237739 0.471 2.848 0.078 + 1047TIP3 H137740 0.515 2.876 0.159 + 1047TIP3 H237741 0.418 2.925 0.054 + 1047TIP3 OH237742 -0.061 2.853 1.070 + 1047TIP3 H137743 -0.071 2.854 0.973 + 1047TIP3 H237744 -0.148 2.823 1.101 + 1047TIP3 OH237745 1.203 2.774 -0.473 + 1047TIP3 H137746 1.220 2.868 -0.449 + 1047TIP3 H237747 1.291 2.734 -0.456 + 1048TIP3 OH237748 -0.516 2.455 0.771 + 1048TIP3 H137749 -0.545 2.474 0.680 + 1048TIP3 H237750 -0.521 2.360 0.774 + 1048TIP3 OH237751 1.328 2.814 1.050 + 1048TIP3 H137752 1.317 2.718 1.034 + 1048TIP3 H237753 1.237 2.838 1.080 + 1048TIP3 OH237754 0.393 2.739 0.931 + 1048TIP3 H137755 0.400 2.821 0.984 + 1048TIP3 H237756 0.303 2.708 0.954 + 1048TIP3 OH237757 0.419 3.120 -0.070 + 1048TIP3 H137758 0.422 3.127 -0.167 + 1048TIP3 H237759 0.428 3.212 -0.041 + 1048TIP3 OH237760 -0.208 3.029 0.093 + 1048TIP3 H137761 -0.187 2.982 0.175 + 1048TIP3 H237762 -0.283 2.975 0.061 + 1048TIP3 OH237763 0.752 3.061 -0.354 + 1048TIP3 H137764 0.809 2.995 -0.398 + 1048TIP3 H237765 0.747 3.024 -0.263 + 1048TIP3 OH237766 0.691 3.004 -0.072 + 1048TIP3 H137767 0.596 3.014 -0.058 + 1048TIP3 H237768 0.710 2.931 -0.011 + 1048TIP3 OH237769 1.009 1.940 1.079 + 1048TIP3 H137770 0.955 1.977 1.006 + 1048TIP3 H237771 1.005 1.846 1.060 + 1048TIP3 OH237772 -0.298 2.618 0.906 + 1048TIP3 H137773 -0.266 2.570 0.986 + 1048TIP3 H237774 -0.368 2.561 0.871 + 1048TIP3 OH237775 0.862 2.287 -0.468 + 1048TIP3 H137776 0.858 2.267 -0.563 + 1048TIP3 H237777 0.956 2.310 -0.458 + 1049TIP3 OH237778 0.482 2.030 1.127 + 1049TIP3 H137779 0.437 1.947 1.152 + 1049TIP3 H237780 0.573 2.012 1.158 + 1049TIP3 OH237781 -0.226 1.882 0.846 + 1049TIP3 H137782 -0.156 1.950 0.854 + 1049TIP3 H237783 -0.226 1.864 0.752 + 1049TIP3 OH237784 0.583 2.098 0.710 + 1049TIP3 H137785 0.608 2.024 0.652 + 1049TIP3 H237786 0.540 2.055 0.785 + 1049TIP3 OH237787 1.019 3.201 1.183 + 1049TIP3 H137788 1.042 3.245 1.099 + 1049TIP3 H237789 1.091 3.231 1.242 + 1049TIP3 OH237790 -0.190 2.461 1.114 + 1049TIP3 H137791 -0.119 2.466 1.181 + 1049TIP3 H237792 -0.267 2.457 1.174 + 1049TIP3 OH237793 0.352 1.974 0.413 + 1049TIP3 H137794 0.409 1.934 0.346 + 1049TIP3 H237795 0.341 1.906 0.479 + 1049TIP3 OH237796 1.005 2.371 0.684 + 1049TIP3 H137797 1.065 2.416 0.620 + 1049TIP3 H237798 0.928 2.352 0.628 + 1049TIP3 OH237799 0.465 2.457 0.942 + 1049TIP3 H137800 0.431 2.414 1.021 + 1049TIP3 H237801 0.427 2.545 0.947 + 1049TIP3 OH237802 0.513 2.576 -0.292 + 1049TIP3 H137803 0.484 2.663 -0.257 + 1049TIP3 H237804 0.438 2.519 -0.270 + 1049TIP3 OH237805 0.235 2.167 1.123 + 1049TIP3 H137806 0.196 2.140 1.037 + 1049TIP3 H237807 0.327 2.137 1.111 + 1050TIP3 OH237808 0.685 2.715 0.887 + 1050TIP3 H137809 0.588 2.715 0.883 + 1050TIP3 H237810 0.700 2.731 0.981 + 1050TIP3 OH237811 1.284 2.520 1.046 + 1050TIP3 H137812 1.189 2.536 1.028 + 1050TIP3 H237813 1.315 2.496 0.956 + 1050TIP3 OH237814 1.058 2.774 -0.222 + 1050TIP3 H137815 1.025 2.697 -0.173 + 1050TIP3 H237816 1.111 2.736 -0.292 + 1050TIP3 OH237817 0.798 2.280 0.491 + 1050TIP3 H137818 0.702 2.270 0.477 + 1050TIP3 H237819 0.829 2.191 0.470 + 1050TIP3 OH237820 0.052 2.688 0.099 + 1050TIP3 H137821 0.100 2.772 0.100 + 1050TIP3 H237822 -0.039 2.716 0.105 + 1050TIP3 OH237823 0.244 2.910 0.716 + 1050TIP3 H137824 0.301 2.984 0.688 + 1050TIP3 H237825 0.305 2.859 0.772 + 1050TIP3 OH237826 0.090 3.000 0.043 + 1050TIP3 H137827 -0.006 3.012 0.050 + 1050TIP3 H237828 0.123 3.089 0.065 + 1050TIP3 OH237829 0.597 2.479 0.672 + 1050TIP3 H137830 0.559 2.456 0.758 + 1050TIP3 H237831 0.668 2.414 0.664 + 1050TIP3 OH237832 0.794 2.614 -0.428 + 1050TIP3 H137833 0.842 2.569 -0.356 + 1050TIP3 H237834 0.703 2.594 -0.403 + 1050TIP3 OH237835 0.880 2.942 0.914 + 1050TIP3 H137836 0.805 2.894 0.874 + 1050TIP3 H237837 0.888 3.020 0.855 + 1051TIP3 OH237838 1.276 3.041 -0.381 + 1051TIP3 H137839 1.346 3.105 -0.403 + 1051TIP3 H237840 1.200 3.101 -0.381 + 1051TIP3 OH237841 0.919 2.483 -0.190 + 1051TIP3 H137842 0.875 2.404 -0.152 + 1051TIP3 H237843 1.012 2.462 -0.170 + 1051TIP3 OH237844 -0.363 2.858 0.719 + 1051TIP3 H137845 -0.335 2.766 0.724 + 1051TIP3 H237846 -0.334 2.891 0.805 + 1051TIP3 OH237847 0.223 2.716 -0.578 + 1051TIP3 H137848 0.250 2.635 -0.626 + 1051TIP3 H237849 0.194 2.678 -0.493 + 1051TIP3 OH237850 0.141 2.655 -0.305 + 1051TIP3 H137851 0.162 2.608 -0.223 + 1051TIP3 H237852 0.132 2.747 -0.274 + 1051TIP3 OH237853 0.410 2.835 -0.242 + 1051TIP3 H137854 0.324 2.879 -0.227 + 1051TIP3 H237855 0.442 2.881 -0.321 + 1051TIP3 OH237856 0.372 1.878 0.885 + 1051TIP3 H137857 0.392 1.952 0.943 + 1051TIP3 H237858 0.449 1.821 0.896 + 1051TIP3 OH237859 0.127 2.935 -0.244 + 1051TIP3 H137860 0.119 3.017 -0.297 + 1051TIP3 H237861 0.112 2.968 -0.154 + 1051TIP3 OH237862 0.983 2.969 0.501 + 1051TIP3 H137863 0.967 3.052 0.451 + 1051TIP3 H237864 1.075 2.981 0.527 + 1051TIP3 OH237865 -0.371 2.790 0.043 + 1051TIP3 H137866 -0.466 2.793 0.023 + 1051TIP3 H237867 -0.335 2.806 -0.045 + 1052TIP3 OH237868 -0.426 3.059 1.143 + 1052TIP3 H137869 -0.368 3.031 1.216 + 1052TIP3 H237870 -0.464 2.974 1.114 + 1052TIP3 OH237871 0.043 2.966 1.321 + 1052TIP3 H137872 0.112 2.901 1.342 + 1052TIP3 H237873 0.021 2.939 1.230 + 1052TIP3 OH237874 0.448 2.888 -0.527 + 1052TIP3 H137875 0.373 2.826 -0.538 + 1052TIP3 H237876 0.520 2.836 -0.565 + 1052TIP3 OH237877 0.689 2.793 1.181 + 1052TIP3 H137878 0.651 2.711 1.216 + 1052TIP3 H237879 0.760 2.812 1.245 + 1052TIP3 OH237880 0.911 2.880 -0.518 + 1052TIP3 H137881 0.927 2.800 -0.465 + 1052TIP3 H237882 0.991 2.884 -0.573 + 1052TIP3 OH237883 -0.431 2.430 1.252 + 1052TIP3 H137884 -0.416 2.336 1.229 + 1052TIP3 H237885 -0.510 2.451 1.200 + 1052TIP3 OH237886 0.231 2.444 1.191 + 1052TIP3 H137887 0.205 2.474 1.103 + 1052TIP3 H237888 0.245 2.348 1.178 + 1052TIP3 OH237889 0.512 2.588 -0.581 + 1052TIP3 H137890 0.504 2.584 -0.485 + 1052TIP3 H237891 0.500 2.494 -0.605 + 1052TIP3 OH237892 0.767 2.405 0.929 + 1052TIP3 H137893 0.846 2.456 0.905 + 1052TIP3 H237894 0.697 2.472 0.926 + 1052TIP3 OH237895 -0.337 2.160 1.196 + 1052TIP3 H137896 -0.266 2.094 1.183 + 1052TIP3 H237897 -0.336 2.168 1.293 + 1053TIP3 OH237898 0.026 2.059 0.905 + 1053TIP3 H137899 -0.032 2.135 0.923 + 1053TIP3 H237900 0.084 2.095 0.835 + 1053TIP3 OH237901 0.552 2.319 1.272 + 1053TIP3 H137902 0.640 2.299 1.238 + 1053TIP3 H237903 0.525 2.233 1.307 + 1053TIP3 OH237904 1.141 2.320 -0.553 + 1053TIP3 H137905 1.122 2.283 -0.640 + 1053TIP3 H237906 1.137 2.416 -0.572 + 1053TIP3 OH237907 0.075 1.791 1.040 + 1053TIP3 H137908 0.058 1.717 0.980 + 1053TIP3 H237909 0.069 1.868 0.980 + 1053TIP3 OH237910 0.294 2.179 0.817 + 1053TIP3 H137911 0.366 2.169 0.753 + 1053TIP3 H237912 0.242 2.250 0.774 + 1053TIP3 OH237913 0.728 1.965 1.301 + 1053TIP3 H137914 0.746 1.870 1.298 + 1053TIP3 H237915 0.817 2.002 1.287 + 1053TIP3 OH237916 0.824 2.228 1.128 + 1053TIP3 H137917 0.788 2.289 1.061 + 1053TIP3 H237918 0.918 2.224 1.098 + 1053TIP3 OH237919 -0.108 1.954 1.203 + 1053TIP3 H137920 -0.168 1.878 1.204 + 1053TIP3 H237921 -0.030 1.918 1.157 + 1053TIP3 OH237922 0.327 1.805 1.185 + 1053TIP3 H137923 0.292 1.788 1.274 + 1053TIP3 H237924 0.245 1.798 1.132 + 1053TIP3 OH237925 0.586 1.731 1.058 + 1053TIP3 H137926 0.500 1.730 1.102 + 1053TIP3 H237927 0.635 1.660 1.103 + 1054TIP3 OH237928 0.749 1.527 1.251 + 1054TIP3 H137929 0.739 1.436 1.281 + 1054TIP3 H237930 0.731 1.579 1.331 + 1054TIP3 OH237931 -0.287 1.694 1.153 + 1054TIP3 H137932 -0.236 1.620 1.121 + 1054TIP3 H237933 -0.296 1.670 1.248 + 1054TIP3 OH237934 0.266 1.499 1.304 + 1054TIP3 H137935 0.268 1.447 1.223 + 1054TIP3 H237936 0.197 1.567 1.288 + 1054TIP3 OH237937 0.172 3.196 -0.374 + 1054TIP3 H137938 0.267 3.207 -0.362 + 1054TIP3 H237939 0.159 3.242 -0.458 + 1054TIP3 OH237940 -0.429 2.661 -0.458 + 1054TIP3 H137941 -0.368 2.651 -0.384 + 1054TIP3 H237942 -0.462 2.570 -0.470 + 1054TIP3 OH237943 -0.552 3.149 0.045 + 1054TIP3 H137944 -0.623 3.104 -0.003 + 1054TIP3 H237945 -0.531 3.083 0.114 + 1054TIP3 OH237946 -0.509 2.964 0.261 + 1054TIP3 H137947 -0.522 2.869 0.271 + 1054TIP3 H237948 -0.461 2.987 0.342 + 1054TIP3 OH237949 1.256 3.086 0.551 + 1054TIP3 H137950 1.271 3.082 0.647 + 1054TIP3 H237951 1.343 3.115 0.520 + 1054TIP3 OH237952 1.247 3.029 0.839 + 1054TIP3 H137953 1.193 2.955 0.804 + 1054TIP3 H237954 1.299 2.982 0.905 + 1054TIP3 OH237955 1.046 2.572 1.269 + 1054TIP3 H137956 0.957 2.578 1.308 + 1054TIP3 H237957 1.090 2.652 1.301 + 1055TIP3 OH237958 1.191 2.418 -0.120 + 1055TIP3 H137959 1.279 2.457 -0.105 + 1055TIP3 H237960 1.189 2.346 -0.055 + 1055TIP3 OH237961 1.205 2.507 0.538 + 1055TIP3 H137962 1.264 2.453 0.482 + 1055TIP3 H237963 1.219 2.596 0.503 + 1055TIP3 OH237964 1.077 2.803 0.760 + 1055TIP3 H137965 1.002 2.838 0.812 + 1055TIP3 H237966 1.031 2.763 0.684 + 1055TIP3 OH237967 1.264 2.194 -0.301 + 1055TIP3 H137968 1.202 2.206 -0.374 + 1055TIP3 H237969 1.240 2.265 -0.240 + 1055TIP3 OH237970 1.131 1.934 -0.488 + 1055TIP3 H137971 1.095 2.001 -0.545 + 1055TIP3 H237972 1.072 1.858 -0.499 + 1055TIP3 OH237973 1.039 2.041 0.177 + 1055TIP3 H137974 1.043 1.985 0.097 + 1055TIP3 H237975 0.961 2.095 0.167 + 1055TIP3 OH237976 1.091 2.265 1.054 + 1055TIP3 H137977 1.160 2.196 1.047 + 1055TIP3 H237978 1.137 2.343 1.020 + 1055TIP3 OH237979 1.247 2.051 1.158 + 1055TIP3 H137980 1.164 2.007 1.128 + 1055TIP3 H237981 1.312 1.982 1.135 + 1055TIP3 OH237982 1.350 1.419 1.281 + 1055TIP3 H137983 1.330 1.324 1.286 + 1055TIP3 H237984 1.289 1.452 1.216 + 1055TIP3 OH237985 0.943 3.094 0.131 + 1055TIP3 H137986 0.990 3.065 0.051 + 1055TIP3 H237987 1.016 3.124 0.187 + 1056TIP3 OH237988 -0.314 2.760 1.203 + 1056TIP3 H137989 -0.388 2.759 1.141 + 1056TIP3 H237990 -0.359 2.755 1.289 + 1056TIP3 OH237991 -0.033 2.858 0.771 + 1056TIP3 H137992 -0.062 2.944 0.736 + 1056TIP3 H237993 0.063 2.866 0.754 + 1056TIP3 OH237994 0.418 2.992 1.074 + 1056TIP3 H137995 0.434 2.971 1.168 + 1056TIP3 H237996 0.502 3.033 1.048 + 1056TIP3 OH237997 0.649 3.136 0.996 + 1056TIP3 H137998 0.716 3.070 0.973 + 1056TIP3 H237999 0.679 3.165 1.084 + 1056TIP3 OH238000 -0.293 3.155 0.805 + 1056TIP3 H138001 -0.354 3.216 0.760 + 1056TIP3 H238002 -0.328 3.157 0.895 + 1056TIP3 OH238003 -0.044 3.132 0.661 + 1056TIP3 H138004 -0.130 3.149 0.704 + 1056TIP3 H238005 -0.042 3.200 0.592 + 1056TIP3 OH238006 0.430 3.131 0.616 + 1056TIP3 H138007 0.391 3.176 0.538 + 1056TIP3 H238008 0.438 3.205 0.679 + 1056TIP3 OH238009 0.664 3.004 0.708 + 1056TIP3 H138010 0.579 3.038 0.674 + 1056TIP3 H238011 0.719 3.083 0.706 + 1056TIP3 OH238012 0.918 3.176 0.727 + 1056TIP3 H138013 0.913 3.271 0.704 + 1056TIP3 H238014 0.944 3.138 0.642 + 1056TIP3 OH238015 -0.339 3.031 0.496 + 1056TIP3 H138016 -0.346 2.980 0.580 + 1056TIP3 H238017 -0.261 2.987 0.455 + 1057TIP3 OH238018 -0.134 2.898 0.344 + 1057TIP3 H138019 -0.149 2.806 0.371 + 1057TIP3 H238020 -0.044 2.915 0.376 + 1057TIP3 OH238021 0.142 2.957 0.432 + 1057TIP3 H138022 0.162 2.864 0.410 + 1057TIP3 H238023 0.149 2.953 0.529 + 1057TIP3 OH238024 -0.381 2.958 -0.190 + 1057TIP3 H138025 -0.457 2.939 -0.247 + 1057TIP3 H238026 -0.394 3.052 -0.172 + 1057TIP3 OH238027 0.477 3.145 -0.367 + 1057TIP3 H138028 0.574 3.145 -0.370 + 1057TIP3 H238029 0.456 3.078 -0.434 + 1057TIP3 OH238030 1.126 3.046 -0.107 + 1057TIP3 H138031 1.104 2.961 -0.150 + 1057TIP3 H238032 1.124 3.106 -0.183 + 1057TIP3 OH238033 -0.094 1.378 1.252 + 1057TIP3 H138034 -0.019 1.334 1.210 + 1057TIP3 H238035 -0.141 1.304 1.292 + 1057TIP3 OH238036 -0.244 3.059 -0.498 + 1057TIP3 H138037 -0.274 3.078 -0.408 + 1057TIP3 H238038 -0.165 3.005 -0.482 + 1057TIP3 OH238039 1.077 2.924 1.130 + 1057TIP3 H138040 1.004 2.902 1.070 + 1057TIP3 H238041 1.058 3.017 1.151 + 1057TIP3 OH238042 2.497 2.294 0.148 + 1057TIP3 H138043 2.495 2.391 0.147 + 1057TIP3 H238044 2.427 2.271 0.085 + 1057TIP3 OH238045 2.368 2.241 0.453 + 1057TIP3 H138046 2.376 2.181 0.529 + 1057TIP3 H238047 2.358 2.177 0.381 + 1058TIP3 OH238048 1.625 2.196 0.621 + 1058TIP3 H138049 1.625 2.117 0.677 + 1058TIP3 H238050 1.702 2.243 0.655 + 1058TIP3 OH238051 2.749 2.510 0.283 + 1058TIP3 H138052 2.712 2.436 0.335 + 1058TIP3 H238053 2.779 2.569 0.353 + 1058TIP3 OH238054 1.725 2.649 0.453 + 1058TIP3 H138055 1.682 2.564 0.428 + 1058TIP3 H238056 1.788 2.615 0.518 + 1058TIP3 OH238057 1.468 2.240 0.218 + 1058TIP3 H138058 1.454 2.145 0.230 + 1058TIP3 H238059 1.530 2.240 0.145 + 1058TIP3 OH238060 2.453 3.042 0.339 + 1058TIP3 H138061 2.514 2.972 0.308 + 1058TIP3 H238062 2.431 3.011 0.428 + 1058TIP3 OH238063 2.220 2.495 0.490 + 1058TIP3 H138064 2.253 2.413 0.450 + 1058TIP3 H238065 2.295 2.516 0.547 + 1058TIP3 OH238066 3.098 1.635 0.576 + 1058TIP3 H138067 3.120 1.698 0.646 + 1058TIP3 H238068 3.154 1.667 0.503 + 1058TIP3 OH238069 2.576 1.908 0.561 + 1058TIP3 H138070 2.541 1.817 0.571 + 1058TIP3 H238071 2.553 1.922 0.468 + 1058TIP3 OH238072 2.659 1.734 0.089 + 1058TIP3 H138073 2.702 1.702 0.171 + 1058TIP3 H238074 2.728 1.789 0.050 + 1058TIP3 OH238075 1.611 1.985 0.348 + 1058TIP3 H138076 1.644 1.917 0.407 + 1058TIP3 H238077 1.571 1.936 0.275 + 1059TIP3 OH238078 2.067 2.135 0.267 + 1059TIP3 H138079 2.138 2.081 0.306 + 1059TIP3 H238080 2.017 2.067 0.218 + 1059TIP3 OH238081 3.172 1.777 0.821 + 1059TIP3 H138082 3.112 1.847 0.791 + 1059TIP3 H238083 3.144 1.769 0.914 + 1059TIP3 OH238084 2.469 2.566 0.025 + 1059TIP3 H138085 2.469 2.554 -0.071 + 1059TIP3 H238086 2.445 2.660 0.034 + 1059TIP3 OH238087 2.036 2.389 0.698 + 1059TIP3 H138088 1.958 2.443 0.722 + 1059TIP3 H238089 2.092 2.453 0.651 + 1059TIP3 OH238090 2.834 1.660 0.306 + 1059TIP3 H138091 2.786 1.597 0.361 + 1059TIP3 H238092 2.872 1.721 0.370 + 1059TIP3 OH238093 1.827 2.577 0.756 + 1059TIP3 H138094 1.823 2.674 0.747 + 1059TIP3 H238095 1.745 2.560 0.806 + 1059TIP3 OH238096 1.457 2.542 -0.146 + 1059TIP3 H138097 1.431 2.590 -0.227 + 1059TIP3 H238098 1.470 2.614 -0.081 + 1059TIP3 OH238099 2.806 2.689 0.532 + 1059TIP3 H138100 2.709 2.701 0.535 + 1059TIP3 H238101 2.834 2.776 0.496 + 1059TIP3 OH238102 2.824 1.580 0.679 + 1059TIP3 H138103 2.753 1.638 0.648 + 1059TIP3 H238104 2.895 1.597 0.615 + 1059TIP3 OH238105 2.115 1.331 0.355 + 1059TIP3 H138106 2.130 1.250 0.404 + 1059TIP3 H238107 2.068 1.389 0.416 + 1060TIP3 OH238108 2.633 2.883 0.183 + 1060TIP3 H138109 2.685 2.804 0.158 + 1060TIP3 H238110 2.703 2.952 0.179 + 1060TIP3 OH238111 2.775 2.671 0.054 + 1060TIP3 H138112 2.740 2.620 -0.020 + 1060TIP3 H238113 2.775 2.605 0.126 + 1060TIP3 OH238114 2.937 2.552 0.900 + 1060TIP3 H138115 2.924 2.487 0.829 + 1060TIP3 H238116 2.948 2.635 0.850 + 1060TIP3 OH238117 2.355 2.262 -0.132 + 1060TIP3 H138118 2.289 2.285 -0.198 + 1060TIP3 H238119 2.434 2.248 -0.188 + 1060TIP3 OH238120 2.391 2.060 -0.424 + 1060TIP3 H138121 2.462 2.091 -0.364 + 1060TIP3 H238122 2.443 2.005 -0.485 + 1060TIP3 OH238123 3.112 2.170 0.695 + 1060TIP3 H138124 3.039 2.234 0.703 + 1060TIP3 H238125 3.158 2.205 0.616 + 1060TIP3 OH238126 2.713 2.244 -0.020 + 1060TIP3 H138127 2.644 2.261 0.048 + 1060TIP3 H238128 2.771 2.183 0.029 + 1060TIP3 OH238129 2.698 2.099 0.861 + 1060TIP3 H138130 2.699 2.182 0.911 + 1060TIP3 H238131 2.631 2.122 0.795 + 1060TIP3 OH238132 1.906 2.360 0.146 + 1060TIP3 H138133 1.855 2.311 0.079 + 1060TIP3 H238134 1.956 2.287 0.188 + 1060TIP3 OH238135 1.926 2.206 0.503 + 1060TIP3 H138136 1.989 2.198 0.430 + 1060TIP3 H238137 1.975 2.261 0.568 + 1061TIP3 OH238138 2.522 2.752 0.562 + 1061TIP3 H138139 2.528 2.818 0.633 + 1061TIP3 H238140 2.503 2.669 0.609 + 1061TIP3 OH238141 2.016 2.635 0.986 + 1061TIP3 H138142 1.965 2.698 1.040 + 1061TIP3 H238143 1.950 2.605 0.922 + 1061TIP3 OH238144 2.605 2.190 -0.276 + 1061TIP3 H138145 2.655 2.214 -0.195 + 1061TIP3 H238146 2.656 2.238 -0.345 + 1061TIP3 OH238147 1.708 2.280 0.896 + 1061TIP3 H138148 1.710 2.327 0.982 + 1061TIP3 H238149 1.613 2.259 0.888 + 1061TIP3 OH238150 2.332 2.844 0.095 + 1061TIP3 H138151 2.404 2.874 0.153 + 1061TIP3 H238152 2.306 2.926 0.050 + 1061TIP3 OH238153 1.824 2.852 1.071 + 1061TIP3 H138154 1.811 2.851 0.974 + 1061TIP3 H238155 1.737 2.824 1.105 + 1061TIP3 OH238156 2.927 1.367 -0.335 + 1061TIP3 H138157 2.860 1.368 -0.267 + 1061TIP3 H238158 2.979 1.446 -0.315 + 1061TIP3 OH238159 1.766 2.194 -0.078 + 1061TIP3 H138160 1.742 2.261 -0.144 + 1061TIP3 H238161 1.707 2.121 -0.102 + 1061TIP3 OH238162 3.088 2.774 -0.467 + 1061TIP3 H138163 3.105 2.868 -0.450 + 1061TIP3 H238164 3.177 2.735 -0.453 + 1061TIP3 OH238165 1.372 2.460 0.778 + 1061TIP3 H138166 1.323 2.457 0.694 + 1061TIP3 H238167 1.383 2.364 0.796 + 1062TIP3 OH238168 1.375 2.760 0.471 + 1062TIP3 H138169 1.464 2.723 0.484 + 1062TIP3 H238170 1.366 2.814 0.550 + 1062TIP3 OH238171 3.214 2.815 1.052 + 1062TIP3 H138172 3.203 2.720 1.033 + 1062TIP3 H238173 3.123 2.838 1.081 + 1062TIP3 OH238174 2.278 2.739 0.930 + 1062TIP3 H138175 2.287 2.820 0.985 + 1062TIP3 H238176 2.189 2.707 0.956 + 1062TIP3 OH238177 2.309 3.115 -0.070 + 1062TIP3 H138178 2.308 3.126 -0.167 + 1062TIP3 H238179 2.311 3.208 -0.039 + 1062TIP3 OH238180 1.685 3.034 0.089 + 1062TIP3 H138181 1.702 2.986 0.173 + 1062TIP3 H238182 1.603 2.993 0.060 + 1062TIP3 OH238183 2.639 3.061 -0.353 + 1062TIP3 H138184 2.697 2.997 -0.398 + 1062TIP3 H238185 2.634 3.022 -0.263 + 1062TIP3 OH238186 2.577 3.001 -0.075 + 1062TIP3 H138187 2.483 3.020 -0.058 + 1062TIP3 H238188 2.598 2.936 -0.005 + 1062TIP3 OH238189 2.896 1.951 1.091 + 1062TIP3 H138190 2.838 1.989 1.023 + 1062TIP3 H238191 2.895 1.857 1.066 + 1062TIP3 OH238192 1.589 2.616 0.904 + 1062TIP3 H138193 1.617 2.570 0.986 + 1062TIP3 H238194 1.516 2.560 0.872 + 1062TIP3 OH238195 1.869 1.471 0.474 + 1062TIP3 H138196 1.780 1.439 0.456 + 1062TIP3 H238197 1.856 1.537 0.543 + 1063TIP3 OH238198 2.351 1.420 0.854 + 1063TIP3 H138199 2.394 1.353 0.911 + 1063TIP3 H238200 2.257 1.396 0.856 + 1063TIP3 OH238201 2.674 1.804 0.913 + 1063TIP3 H138202 2.599 1.783 0.972 + 1063TIP3 H238203 2.652 1.894 0.883 + 1063TIP3 OH238204 2.764 2.294 -0.479 + 1063TIP3 H138205 2.749 2.275 -0.574 + 1063TIP3 H238206 2.857 2.320 -0.483 + 1063TIP3 OH238207 2.285 1.651 -0.460 + 1063TIP3 H138208 2.266 1.665 -0.366 + 1063TIP3 H238209 2.277 1.555 -0.466 + 1063TIP3 OH238210 1.866 1.905 0.607 + 1063TIP3 H138211 1.803 1.923 0.679 + 1063TIP3 H238212 1.870 1.991 0.562 + 1063TIP3 OH238213 1.903 1.936 0.113 + 1063TIP3 H138214 1.807 1.944 0.098 + 1063TIP3 H238215 1.934 1.918 0.022 + 1063TIP3 OH238216 2.460 2.017 -0.008 + 1063TIP3 H138217 2.403 2.082 -0.052 + 1063TIP3 H238218 2.513 1.982 -0.081 + 1063TIP3 OH238219 2.368 2.027 1.125 + 1063TIP3 H138220 2.317 1.950 1.157 + 1063TIP3 H238221 2.456 2.011 1.163 + 1063TIP3 OH238222 2.549 1.966 0.264 + 1063TIP3 H138223 2.509 2.004 0.183 + 1063TIP3 H238224 2.537 1.870 0.245 + 1063TIP3 OH238225 1.629 1.939 0.805 + 1063TIP3 H138226 1.643 1.967 0.897 + 1063TIP3 H238227 1.564 1.867 0.814 + 1064TIP3 OH238228 1.430 1.742 -0.259 + 1064TIP3 H138229 1.499 1.795 -0.299 + 1064TIP3 H238230 1.375 1.806 -0.211 + 1064TIP3 OH238231 2.452 2.109 0.710 + 1064TIP3 H138232 2.494 2.035 0.660 + 1064TIP3 H238233 2.411 2.060 0.784 + 1064TIP3 OH238234 2.110 1.685 0.217 + 1064TIP3 H138235 2.060 1.729 0.287 + 1064TIP3 H238236 2.194 1.667 0.265 + 1064TIP3 OH238237 1.629 1.854 0.042 + 1064TIP3 H138238 1.544 1.902 0.023 + 1064TIP3 H238239 1.604 1.769 0.005 + 1064TIP3 OH238240 1.974 1.849 -0.142 + 1064TIP3 H138241 2.071 1.861 -0.137 + 1064TIP3 H238242 1.948 1.903 -0.220 + 1064TIP3 OH238243 1.843 1.993 -0.369 + 1064TIP3 H138244 1.774 1.960 -0.430 + 1064TIP3 H238245 1.916 2.011 -0.431 + 1064TIP3 OH238246 2.906 3.200 1.182 + 1064TIP3 H138247 2.927 3.245 1.099 + 1064TIP3 H238248 2.976 3.231 1.241 + 1064TIP3 OH238249 1.697 2.467 1.126 + 1064TIP3 H138250 1.764 2.471 1.197 + 1064TIP3 H238251 1.616 2.459 1.180 + 1064TIP3 OH238252 2.267 1.959 0.401 + 1064TIP3 H138253 2.330 1.899 0.356 + 1064TIP3 H238254 2.245 1.896 0.472 + 1064TIP3 OH238255 2.139 1.808 0.635 + 1064TIP3 H138256 2.066 1.871 0.635 + 1064TIP3 H238257 2.197 1.840 0.707 + 1065TIP3 OH238258 2.139 2.470 -0.150 + 1065TIP3 H138259 2.087 2.407 -0.204 + 1065TIP3 H238260 2.171 2.412 -0.079 + 1065TIP3 OH238261 2.902 2.364 0.684 + 1065TIP3 H138262 2.950 2.418 0.619 + 1065TIP3 H238263 2.816 2.351 0.639 + 1065TIP3 OH238264 2.589 1.725 -0.424 + 1065TIP3 H138265 2.492 1.723 -0.414 + 1065TIP3 H238266 2.614 1.795 -0.360 + 1065TIP3 OH238267 2.344 2.450 0.943 + 1065TIP3 H138268 2.314 2.414 1.028 + 1065TIP3 H238269 2.312 2.541 0.945 + 1065TIP3 OH238270 2.670 1.910 -0.223 + 1065TIP3 H138271 2.753 1.898 -0.174 + 1065TIP3 H238272 2.678 2.001 -0.256 + 1065TIP3 OH238273 1.700 2.380 0.384 + 1065TIP3 H138274 1.758 2.361 0.309 + 1065TIP3 H238275 1.694 2.293 0.427 + 1065TIP3 OH238276 2.419 2.583 -0.292 + 1065TIP3 H138277 2.389 2.671 -0.259 + 1065TIP3 H238278 2.345 2.527 -0.268 + 1065TIP3 OH238279 1.418 2.214 0.918 + 1065TIP3 H138280 1.429 2.162 1.001 + 1065TIP3 H238281 1.354 2.161 0.866 + 1065TIP3 OH238282 2.113 2.164 1.111 + 1065TIP3 H138283 2.085 2.139 1.021 + 1065TIP3 H238284 2.205 2.133 1.109 + 1065TIP3 OH238285 2.570 2.711 0.889 + 1065TIP3 H138286 2.473 2.715 0.884 + 1065TIP3 H238287 2.586 2.732 0.982 + 1066TIP3 OH238288 3.167 1.902 -0.264 + 1066TIP3 H138289 3.091 1.883 -0.324 + 1066TIP3 H238290 3.154 1.999 -0.256 + 1066TIP3 OH238291 3.168 2.517 1.047 + 1066TIP3 H138292 3.074 2.538 1.028 + 1066TIP3 H238293 3.201 2.498 0.957 + 1066TIP3 OH238294 2.940 2.772 -0.223 + 1066TIP3 H138295 2.925 2.692 -0.171 + 1066TIP3 H238296 2.996 2.741 -0.296 + 1066TIP3 OH238297 2.667 2.308 0.513 + 1066TIP3 H138298 2.574 2.290 0.491 + 1066TIP3 H238299 2.711 2.234 0.466 + 1066TIP3 OH238300 1.527 2.204 -0.419 + 1066TIP3 H138301 1.581 2.271 -0.373 + 1066TIP3 H238302 1.438 2.218 -0.380 + 1066TIP3 OH238303 2.132 2.910 0.713 + 1066TIP3 H138304 2.188 2.987 0.692 + 1066TIP3 H238305 2.190 2.860 0.773 + 1066TIP3 OH238306 1.979 2.969 0.060 + 1066TIP3 H138307 1.884 2.990 0.056 + 1066TIP3 H238308 2.017 3.057 0.075 + 1066TIP3 OH238309 2.470 2.488 0.673 + 1066TIP3 H138310 2.439 2.457 0.760 + 1066TIP3 H238311 2.540 2.424 0.652 + 1066TIP3 OH238312 2.686 2.615 -0.433 + 1066TIP3 H138313 2.730 2.572 -0.358 + 1066TIP3 H238314 2.593 2.600 -0.407 + 1066TIP3 OH238315 2.766 2.942 0.913 + 1066TIP3 H138316 2.690 2.895 0.872 + 1066TIP3 H238317 2.775 3.021 0.856 + 1067TIP3 OH238318 3.161 3.042 -0.380 + 1067TIP3 H138319 3.232 3.104 -0.404 + 1067TIP3 H238320 3.085 3.103 -0.383 + 1067TIP3 OH238321 2.784 2.479 -0.191 + 1067TIP3 H138322 2.759 2.402 -0.136 + 1067TIP3 H238323 2.881 2.474 -0.189 + 1067TIP3 OH238324 1.532 2.852 0.720 + 1067TIP3 H138325 1.552 2.760 0.746 + 1067TIP3 H238326 1.546 2.896 0.805 + 1067TIP3 OH238327 2.112 2.721 -0.578 + 1067TIP3 H138328 2.140 2.643 -0.628 + 1067TIP3 H238329 2.069 2.681 -0.501 + 1067TIP3 OH238330 2.002 2.673 -0.309 + 1067TIP3 H138331 2.049 2.617 -0.244 + 1067TIP3 H238332 2.016 2.763 -0.275 + 1067TIP3 OH238333 1.682 2.418 -0.262 + 1067TIP3 H138334 1.606 2.453 -0.212 + 1067TIP3 H238335 1.722 2.500 -0.295 + 1067TIP3 OH238336 2.444 1.694 0.758 + 1067TIP3 H138337 2.525 1.673 0.806 + 1067TIP3 H238338 2.404 1.606 0.746 + 1067TIP3 OH238339 2.490 1.668 -0.148 + 1067TIP3 H138340 2.563 1.669 -0.210 + 1067TIP3 H238341 2.536 1.669 -0.062 + 1067TIP3 OH238342 2.292 2.836 -0.239 + 1067TIP3 H138343 2.208 2.885 -0.229 + 1067TIP3 H238344 2.329 2.879 -0.318 + 1067TIP3 OH238345 2.232 1.816 -0.037 + 1067TIP3 H138346 2.326 1.840 -0.030 + 1067TIP3 H238347 2.216 1.778 0.051 + 1068TIP3 OH238348 2.287 1.899 0.870 + 1068TIP3 H138349 2.306 1.939 0.956 + 1068TIP3 H238350 2.343 1.818 0.870 + 1068TIP3 OH238351 2.013 2.942 -0.239 + 1068TIP3 H138352 2.004 3.020 -0.297 + 1068TIP3 H238353 1.997 2.980 -0.151 + 1068TIP3 OH238354 2.920 1.695 0.958 + 1068TIP3 H138355 2.824 1.715 0.948 + 1068TIP3 H238356 2.940 1.676 0.865 + 1068TIP3 OH238357 2.774 2.086 0.364 + 1068TIP3 H138358 2.688 2.046 0.334 + 1068TIP3 H238359 2.815 2.010 0.410 + 1068TIP3 OH238360 1.725 2.694 -0.389 + 1068TIP3 H138361 1.799 2.746 -0.353 + 1068TIP3 H238362 1.772 2.645 -0.458 + 1068TIP3 OH238363 1.564 1.934 -0.481 + 1068TIP3 H138364 1.552 2.023 -0.441 + 1068TIP3 H238365 1.474 1.902 -0.489 + 1068TIP3 OH238366 2.869 2.968 0.501 + 1068TIP3 H138367 2.853 3.050 0.451 + 1068TIP3 H238368 2.961 2.981 0.526 + 1068TIP3 OH238369 1.519 2.765 0.028 + 1068TIP3 H138370 1.441 2.817 0.052 + 1068TIP3 H238371 1.557 2.819 -0.044 + 1068TIP3 OH238372 1.460 3.059 1.142 + 1068TIP3 H138373 1.518 3.030 1.215 + 1068TIP3 H238374 1.421 2.973 1.115 + 1068TIP3 OH238375 1.929 2.967 1.320 + 1068TIP3 H138376 1.997 2.901 1.343 + 1068TIP3 H238377 1.906 2.938 1.230 + 1069TIP3 OH238378 2.335 2.889 -0.523 + 1069TIP3 H138379 2.260 2.827 -0.539 + 1069TIP3 H238380 2.407 2.839 -0.566 + 1069TIP3 OH238381 2.577 2.791 1.179 + 1069TIP3 H138382 2.537 2.711 1.216 + 1069TIP3 H238383 2.645 2.813 1.244 + 1069TIP3 OH238384 2.797 2.882 -0.517 + 1069TIP3 H138385 2.815 2.801 -0.467 + 1069TIP3 H238386 2.875 2.887 -0.576 + 1069TIP3 OH238387 1.456 2.423 1.254 + 1069TIP3 H138388 1.465 2.331 1.223 + 1069TIP3 H238389 1.379 2.452 1.203 + 1069TIP3 OH238390 1.877 2.466 -0.543 + 1069TIP3 H138391 1.890 2.402 -0.471 + 1069TIP3 H238392 1.962 2.458 -0.590 + 1069TIP3 OH238393 2.119 2.440 1.188 + 1069TIP3 H138394 2.088 2.471 1.102 + 1069TIP3 H238395 2.125 2.343 1.174 + 1069TIP3 OH238396 2.398 2.596 -0.582 + 1069TIP3 H138397 2.398 2.591 -0.485 + 1069TIP3 H238398 2.396 2.501 -0.605 + 1069TIP3 OH238399 2.655 2.402 0.928 + 1069TIP3 H138400 2.733 2.456 0.907 + 1069TIP3 H238401 2.584 2.468 0.925 + 1069TIP3 OH238402 1.546 2.138 1.168 + 1069TIP3 H138403 1.618 2.073 1.170 + 1069TIP3 H238404 1.533 2.154 1.263 + 1069TIP3 OH238405 1.995 2.273 -0.298 + 1069TIP3 H138406 1.927 2.222 -0.252 + 1069TIP3 H238407 2.020 2.210 -0.369 + 1070TIP3 OH238408 1.912 2.040 0.897 + 1070TIP3 H138409 1.858 2.114 0.927 + 1070TIP3 H238410 1.978 2.084 0.841 + 1070TIP3 OH238411 2.086 2.084 -0.482 + 1070TIP3 H138412 2.078 2.075 -0.579 + 1070TIP3 H238413 2.182 2.075 -0.470 + 1070TIP3 OH238414 2.438 2.320 1.272 + 1070TIP3 H138415 2.527 2.299 1.240 + 1070TIP3 H238416 2.411 2.235 1.310 + 1070TIP3 OH238417 3.032 2.312 -0.569 + 1070TIP3 H138418 3.035 2.277 -0.659 + 1070TIP3 H238419 3.028 2.408 -0.586 + 1070TIP3 OH238420 1.967 1.778 1.026 + 1070TIP3 H138421 1.968 1.709 0.958 + 1070TIP3 H238422 1.948 1.858 0.973 + 1070TIP3 OH238423 1.970 1.620 0.750 + 1070TIP3 H138424 2.041 1.672 0.707 + 1070TIP3 H238425 1.892 1.663 0.713 + 1070TIP3 OH238426 2.154 2.169 0.815 + 1070TIP3 H138427 2.237 2.155 0.767 + 1070TIP3 H238428 2.128 2.258 0.784 + 1070TIP3 OH238429 2.612 1.964 1.295 + 1070TIP3 H138430 2.632 1.869 1.302 + 1070TIP3 H238431 2.701 2.002 1.287 + 1070TIP3 OH238432 2.711 2.242 1.143 + 1070TIP3 H138433 2.674 2.302 1.074 + 1070TIP3 H238434 2.798 2.225 1.104 + 1070TIP3 OH238435 1.789 1.962 1.203 + 1070TIP3 H138436 1.730 1.884 1.205 + 1070TIP3 H238437 1.869 1.925 1.163 + 1071TIP3 OH238438 2.075 1.363 0.818 + 1071TIP3 H138439 2.043 1.454 0.795 + 1071TIP3 H238440 2.008 1.309 0.769 + 1071TIP3 OH238441 2.198 1.816 1.189 + 1071TIP3 H138442 2.161 1.792 1.276 + 1071TIP3 H238443 2.121 1.796 1.133 + 1071TIP3 OH238444 2.458 1.724 1.080 + 1071TIP3 H138445 2.365 1.723 1.110 + 1071TIP3 H238446 2.498 1.654 1.134 + 1071TIP3 OH238447 2.647 1.567 1.252 + 1071TIP3 H138448 2.621 1.474 1.261 + 1071TIP3 H238449 2.617 1.608 1.335 + 1071TIP3 OH238450 1.639 1.705 1.178 + 1071TIP3 H138451 1.638 1.627 1.121 + 1071TIP3 H238452 1.628 1.664 1.267 + 1071TIP3 OH238453 2.091 1.277 1.097 + 1071TIP3 H138454 2.168 1.219 1.095 + 1071TIP3 H238455 2.077 1.295 1.002 + 1071TIP3 OH238456 2.149 1.490 1.276 + 1071TIP3 H138457 2.126 1.426 1.206 + 1071TIP3 H238458 2.075 1.553 1.273 + 1071TIP3 OH238459 2.058 3.194 -0.374 + 1071TIP3 H138460 2.154 3.207 -0.364 + 1071TIP3 H238461 2.042 3.241 -0.457 + 1071TIP3 OH238462 1.447 2.637 -0.425 + 1071TIP3 H138463 1.543 2.654 -0.408 + 1071TIP3 H238464 1.450 2.557 -0.481 + 1071TIP3 OH238465 1.347 3.157 0.052 + 1071TIP3 H138466 1.275 3.118 -0.002 + 1071TIP3 H238467 1.358 3.087 0.121 + 1072TIP3 OH238468 1.387 2.958 0.250 + 1072TIP3 H138469 1.357 2.871 0.282 + 1072TIP3 H238470 1.419 2.994 0.334 + 1072TIP3 OH238471 3.140 3.085 0.552 + 1072TIP3 H138472 3.158 3.082 0.648 + 1072TIP3 H238473 3.226 3.114 0.518 + 1072TIP3 OH238474 3.131 3.029 0.840 + 1072TIP3 H138475 3.079 2.955 0.804 + 1072TIP3 H238476 3.187 2.982 0.904 + 1072TIP3 OH238477 2.931 2.572 1.269 + 1072TIP3 H138478 2.842 2.579 1.308 + 1072TIP3 H238479 2.976 2.652 1.300 + 1072TIP3 OH238480 3.069 2.461 -0.159 + 1072TIP3 H138481 3.160 2.495 -0.145 + 1072TIP3 H238482 3.064 2.397 -0.085 + 1072TIP3 OH238483 3.116 2.257 0.039 + 1072TIP3 H138484 3.048 2.202 0.083 + 1072TIP3 H238485 3.184 2.270 0.108 + 1072TIP3 OH238486 3.090 2.508 0.538 + 1072TIP3 H138487 3.151 2.459 0.481 + 1072TIP3 H238488 3.103 2.600 0.507 + 1072TIP3 OH238489 2.961 2.800 0.761 + 1072TIP3 H138490 2.888 2.840 0.812 + 1072TIP3 H238491 2.915 2.763 0.684 + 1072TIP3 OH238492 3.142 2.193 -0.301 + 1072TIP3 H138493 3.088 2.218 -0.378 + 1072TIP3 H238494 3.132 2.270 -0.244 + 1072TIP3 OH238495 2.980 1.953 -0.477 + 1072TIP3 H138496 2.986 2.017 -0.550 + 1072TIP3 H238497 2.947 1.875 -0.524 + 1073TIP3 OH238498 2.912 2.068 0.121 + 1073TIP3 H138499 2.899 1.973 0.106 + 1073TIP3 H238500 2.872 2.080 0.209 + 1073TIP3 OH238501 1.391 2.286 0.486 + 1073TIP3 H138502 1.416 2.286 0.392 + 1073TIP3 H238503 1.477 2.265 0.529 + 1073TIP3 OH238504 2.971 2.265 1.035 + 1073TIP3 H138505 3.044 2.202 1.052 + 1073TIP3 H238506 3.018 2.347 1.017 + 1073TIP3 OH238507 3.127 2.075 1.157 + 1073TIP3 H138508 3.047 2.022 1.134 + 1073TIP3 H238509 3.196 2.006 1.154 + 1073TIP3 OH238510 2.913 1.684 -0.552 + 1073TIP3 H138511 2.963 1.631 -0.489 + 1073TIP3 H238512 2.830 1.635 -0.561 + 1073TIP3 OH238513 2.907 1.819 -0.070 + 1073TIP3 H138514 2.922 1.722 -0.064 + 1073TIP3 H238515 2.990 1.849 -0.107 + 1073TIP3 OH238516 2.923 1.879 0.482 + 1073TIP3 H138517 3.020 1.893 0.484 + 1073TIP3 H238518 2.903 1.887 0.577 + 1073TIP3 OH238519 2.938 1.950 0.763 + 1073TIP3 H138520 2.852 1.985 0.792 + 1073TIP3 H238521 2.987 2.032 0.744 + 1073TIP3 OH238522 1.356 1.794 1.099 + 1073TIP3 H138523 1.449 1.770 1.115 + 1073TIP3 H238524 1.309 1.720 1.138 + 1073TIP3 OH238525 3.196 1.368 1.295 + 1073TIP3 H138526 3.234 1.298 1.238 + 1073TIP3 H238527 3.195 1.445 1.235 + 1074TIP3 OH238528 2.927 1.523 -0.072 + 1074TIP3 H138529 2.946 1.501 0.021 + 1074TIP3 H238530 2.839 1.483 -0.082 + 1074TIP3 OH238531 1.339 1.952 0.496 + 1074TIP3 H138532 1.382 1.942 0.411 + 1074TIP3 H238533 1.380 2.030 0.532 + 1074TIP3 OH238534 3.129 1.570 1.118 + 1074TIP3 H138535 3.042 1.614 1.123 + 1074TIP3 H238536 3.117 1.517 1.037 + 1074TIP3 OH238537 3.158 1.586 -0.381 + 1074TIP3 H138538 3.170 1.507 -0.437 + 1074TIP3 H238539 3.202 1.654 -0.432 + 1074TIP3 OH238540 2.829 3.087 0.133 + 1074TIP3 H138541 2.875 3.065 0.051 + 1074TIP3 H238542 2.900 3.128 0.185 + 1074TIP3 OH238543 1.570 2.766 1.204 + 1074TIP3 H138544 1.497 2.757 1.141 + 1074TIP3 H238545 1.526 2.753 1.289 + 1074TIP3 OH238546 1.855 2.856 0.768 + 1074TIP3 H138547 1.822 2.942 0.738 + 1074TIP3 H238548 1.951 2.870 0.756 + 1074TIP3 OH238549 2.305 2.989 1.073 + 1074TIP3 H138550 2.319 2.972 1.167 + 1074TIP3 H238551 2.389 3.034 1.048 + 1074TIP3 OH238552 2.534 3.135 0.996 + 1074TIP3 H138553 2.603 3.070 0.975 + 1074TIP3 H238554 2.564 3.166 1.084 + 1074TIP3 OH238555 3.017 1.394 0.914 + 1074TIP3 H138556 2.935 1.414 0.865 + 1074TIP3 H238557 3.037 1.304 0.880 + 1075TIP3 OH238558 1.592 3.154 0.804 + 1075TIP3 H138559 1.532 3.217 0.761 + 1075TIP3 H238560 1.559 3.158 0.895 + 1075TIP3 OH238561 1.840 3.130 0.657 + 1075TIP3 H138562 1.756 3.149 0.702 + 1075TIP3 H238563 1.845 3.202 0.591 + 1075TIP3 OH238564 2.314 3.131 0.616 + 1075TIP3 H138565 2.279 3.179 0.538 + 1075TIP3 H238566 2.325 3.205 0.680 + 1075TIP3 OH238567 2.549 3.003 0.706 + 1075TIP3 H138568 2.464 3.039 0.675 + 1075TIP3 H238569 2.605 3.082 0.707 + 1075TIP3 OH238570 2.802 3.176 0.727 + 1075TIP3 H138571 2.798 3.271 0.705 + 1075TIP3 H238572 2.830 3.139 0.641 + 1075TIP3 OH238573 1.550 3.034 0.500 + 1075TIP3 H138574 1.547 2.985 0.585 + 1075TIP3 H238575 1.626 2.991 0.457 + 1075TIP3 OH238576 1.756 2.903 0.336 + 1075TIP3 H138577 1.738 2.812 0.371 + 1075TIP3 H238578 1.841 2.925 0.378 + 1075TIP3 OH238579 2.023 2.944 0.437 + 1075TIP3 H138580 2.066 2.860 0.425 + 1075TIP3 H238581 2.035 2.957 0.533 + 1075TIP3 OH238582 2.854 1.347 0.409 + 1075TIP3 H138583 2.923 1.392 0.357 + 1075TIP3 H238584 2.773 1.362 0.355 + 1075TIP3 OH238585 3.056 1.462 0.178 + 1075TIP3 H138586 3.131 1.413 0.141 + 1075TIP3 H238587 3.092 1.549 0.200 + 1076TIP3 OH238588 2.625 1.354 0.251 + 1076TIP3 H138589 2.597 1.382 0.163 + 1076TIP3 H238590 2.573 1.274 0.262 + 1076TIP3 OH238591 1.495 2.960 -0.178 + 1076TIP3 H138592 1.431 2.948 -0.250 + 1076TIP3 H238593 1.493 3.056 -0.169 + 1076TIP3 OH238594 2.132 1.557 -0.200 + 1076TIP3 H138595 2.176 1.503 -0.134 + 1076TIP3 H238596 2.137 1.646 -0.162 + 1076TIP3 OH238597 2.361 3.142 -0.364 + 1076TIP3 H138598 2.458 3.146 -0.370 + 1076TIP3 H238599 2.342 3.078 -0.434 + 1076TIP3 OH238600 3.009 3.047 -0.107 + 1076TIP3 H138601 2.989 2.962 -0.151 + 1076TIP3 H238602 3.013 3.107 -0.183 + 1076TIP3 OH238603 1.576 1.418 1.060 + 1076TIP3 H138604 1.528 1.372 1.130 + 1076TIP3 H238605 1.667 1.415 1.093 + 1076TIP3 OH238606 1.826 1.374 1.235 + 1076TIP3 H138607 1.902 1.322 1.204 + 1076TIP3 H238608 1.780 1.309 1.293 + 1076TIP3 OH238609 1.639 3.057 -0.498 + 1076TIP3 H138610 1.615 3.083 -0.408 + 1076TIP3 H238611 1.714 2.998 -0.485 + 1076TIP3 OH238612 2.625 1.289 1.260 + 1076TIP3 H138613 2.634 1.252 1.350 + 1076TIP3 H238614 2.718 1.288 1.230 + 1076TIP3 OH238615 2.963 2.923 1.131 + 1076TIP3 H138616 2.889 2.903 1.070 + 1076TIP3 H238617 2.944 3.017 1.151 + 1077TIP3 OH238618 4.211 2.201 0.458 + 1077TIP3 H138619 4.291 2.227 0.509 + 1077TIP3 H238620 4.245 2.196 0.368 + 1077TIP3 OH238621 3.515 2.192 0.618 + 1077TIP3 H138622 3.513 2.118 0.681 + 1077TIP3 H238623 3.586 2.247 0.655 + 1077TIP3 OH238624 3.581 2.657 0.468 + 1077TIP3 H138625 3.557 2.565 0.443 + 1077TIP3 H238626 3.674 2.644 0.491 + 1077TIP3 OH238627 3.281 2.000 -0.007 + 1077TIP3 H138628 3.241 2.085 0.015 + 1077TIP3 H238629 3.203 1.944 -0.018 + 1077TIP3 OH238630 3.360 2.241 0.190 + 1077TIP3 H138631 3.376 2.160 0.243 + 1077TIP3 H238632 3.446 2.255 0.149 + 1077TIP3 OH238633 4.120 2.486 0.518 + 1077TIP3 H138634 4.145 2.411 0.462 + 1077TIP3 H238635 4.204 2.507 0.561 + 1077TIP3 OH238636 3.742 1.721 0.267 + 1077TIP3 H138637 3.759 1.806 0.223 + 1077TIP3 H238638 3.710 1.668 0.192 + 1077TIP3 OH238639 3.413 1.994 0.317 + 1077TIP3 H138640 3.474 1.947 0.377 + 1077TIP3 H238641 3.422 1.943 0.235 + 1077TIP3 OH238642 3.952 2.129 0.264 + 1077TIP3 H138643 4.027 2.077 0.300 + 1077TIP3 H238644 3.902 2.059 0.218 + 1077TIP3 OH238645 3.624 1.598 0.682 + 1077TIP3 H138646 3.584 1.649 0.610 + 1077TIP3 H238647 3.558 1.612 0.753 + 1078TIP3 OH238648 3.915 2.381 0.697 + 1078TIP3 H138649 3.843 2.442 0.722 + 1078TIP3 H238650 3.980 2.442 0.658 + 1078TIP3 OH238651 3.583 1.804 0.477 + 1078TIP3 H138652 3.648 1.861 0.523 + 1078TIP3 H238653 3.641 1.766 0.407 + 1078TIP3 OH238654 3.715 2.573 0.768 + 1078TIP3 H138655 3.713 2.665 0.736 + 1078TIP3 H238656 3.628 2.569 0.812 + 1078TIP3 OH238657 3.345 2.544 -0.144 + 1078TIP3 H138658 3.329 2.594 -0.226 + 1078TIP3 H238659 3.364 2.615 -0.079 + 1078TIP3 OH238660 4.044 1.346 0.397 + 1078TIP3 H138661 4.017 1.252 0.394 + 1078TIP3 H238662 3.963 1.388 0.434 + 1078TIP3 OH238663 4.273 2.228 -0.139 + 1078TIP3 H138664 4.202 2.295 -0.148 + 1078TIP3 H238665 4.329 2.253 -0.213 + 1078TIP3 OH238666 4.289 2.075 -0.422 + 1078TIP3 H138667 4.366 2.069 -0.364 + 1078TIP3 H238668 4.296 1.996 -0.476 + 1078TIP3 OH238669 3.757 2.317 0.157 + 1078TIP3 H138670 3.730 2.274 0.074 + 1078TIP3 H238671 3.824 2.254 0.191 + 1078TIP3 OH238672 3.897 2.657 0.432 + 1078TIP3 H138673 3.888 2.618 0.343 + 1078TIP3 H238674 3.977 2.612 0.465 + 1078TIP3 OH238675 3.815 2.201 0.503 + 1078TIP3 H138676 3.876 2.199 0.427 + 1078TIP3 H238677 3.858 2.266 0.562 + 1079TIP3 OH238678 3.904 2.635 0.987 + 1079TIP3 H138679 3.851 2.701 1.036 + 1079TIP3 H238680 3.840 2.608 0.918 + 1079TIP3 OH238681 3.595 2.270 0.900 + 1079TIP3 H138682 3.600 2.329 0.978 + 1079TIP3 H238683 3.498 2.258 0.892 + 1079TIP3 OH238684 4.249 2.842 0.076 + 1079TIP3 H138685 4.299 2.893 0.142 + 1079TIP3 H238686 4.200 2.912 0.030 + 1079TIP3 OH238687 3.711 2.852 1.070 + 1079TIP3 H138688 3.700 2.855 0.974 + 1079TIP3 H238689 3.623 2.823 1.101 + 1079TIP3 OH238690 3.654 2.191 -0.101 + 1079TIP3 H138691 3.632 2.273 -0.150 + 1079TIP3 H238692 3.573 2.140 -0.111 + 1079TIP3 OH238693 3.257 2.461 0.781 + 1079TIP3 H138694 3.211 2.460 0.695 + 1079TIP3 H238695 3.269 2.365 0.798 + 1079TIP3 OH238696 3.261 2.754 0.474 + 1079TIP3 H138697 3.354 2.725 0.479 + 1079TIP3 H238698 3.257 2.814 0.550 + 1079TIP3 OH238699 4.173 2.735 0.938 + 1079TIP3 H138700 4.180 2.824 0.975 + 1079TIP3 H238701 4.082 2.709 0.959 + 1079TIP3 OH238702 4.186 3.118 -0.072 + 1079TIP3 H138703 4.203 3.122 -0.167 + 1079TIP3 H238704 4.207 3.207 -0.041 + 1079TIP3 OH238705 3.574 3.033 0.091 + 1079TIP3 H138706 3.588 2.988 0.176 + 1079TIP3 H238707 3.491 2.993 0.061 + 1080TIP3 OH238708 3.474 2.616 0.907 + 1080TIP3 H138709 3.502 2.568 0.987 + 1080TIP3 H238710 3.401 2.561 0.872 + 1080TIP3 OH238711 3.797 1.462 0.481 + 1080TIP3 H138712 3.715 1.454 0.430 + 1080TIP3 H238713 3.773 1.536 0.540 + 1080TIP3 OH238714 4.233 1.398 0.909 + 1080TIP3 H138715 4.245 1.325 0.971 + 1080TIP3 H238716 4.142 1.380 0.877 + 1080TIP3 OH238717 4.232 1.679 -0.415 + 1080TIP3 H138718 4.168 1.658 -0.346 + 1080TIP3 H238719 4.206 1.615 -0.484 + 1080TIP3 OH238720 3.779 1.942 0.623 + 1080TIP3 H138721 3.719 1.954 0.699 + 1080TIP3 H238722 3.787 2.034 0.587 + 1080TIP3 OH238723 3.774 1.950 0.112 + 1080TIP3 H138724 3.678 1.939 0.095 + 1080TIP3 H238725 3.810 1.931 0.023 + 1080TIP3 OH238726 4.277 2.002 0.061 + 1080TIP3 H138727 4.263 2.095 0.038 + 1080TIP3 H238728 4.370 2.000 0.085 + 1080TIP3 OH238729 4.252 2.032 1.145 + 1080TIP3 H138730 4.195 1.952 1.158 + 1080TIP3 H238731 4.338 1.987 1.143 + 1080TIP3 OH238732 3.517 1.959 0.807 + 1080TIP3 H138733 3.542 1.989 0.895 + 1080TIP3 H238734 3.481 1.870 0.826 + 1080TIP3 OH238735 3.865 1.724 -0.535 + 1080TIP3 H138736 3.822 1.681 -0.458 + 1080TIP3 H238737 3.790 1.738 -0.595 + 1081TIP3 OH238738 3.211 1.720 0.167 + 1081TIP3 H138739 3.262 1.700 0.248 + 1081TIP3 H238740 3.251 1.665 0.098 + 1081TIP3 OH238741 4.350 2.084 0.749 + 1081TIP3 H138742 4.378 2.019 0.682 + 1081TIP3 H238743 4.272 2.040 0.785 + 1081TIP3 OH238744 4.048 1.689 0.215 + 1081TIP3 H138745 3.955 1.696 0.240 + 1081TIP3 H238746 4.090 1.708 0.300 + 1081TIP3 OH238747 3.513 1.837 0.073 + 1081TIP3 H138748 3.420 1.849 0.045 + 1081TIP3 H238749 3.535 1.747 0.040 + 1081TIP3 OH238750 3.874 1.862 -0.152 + 1081TIP3 H138751 3.970 1.870 -0.141 + 1081TIP3 H238752 3.855 1.926 -0.222 + 1081TIP3 OH238753 3.682 1.970 -0.389 + 1081TIP3 H138754 3.669 1.963 -0.486 + 1081TIP3 H238755 3.774 2.002 -0.393 + 1081TIP3 OH238756 3.582 2.462 1.124 + 1081TIP3 H138757 3.650 2.470 1.194 + 1081TIP3 H238758 3.502 2.460 1.179 + 1081TIP3 OH238759 4.138 1.923 0.358 + 1081TIP3 H138760 4.217 1.892 0.312 + 1081TIP3 H238761 4.163 1.911 0.451 + 1081TIP3 OH238762 3.679 1.603 0.011 + 1081TIP3 H138763 3.626 1.523 0.030 + 1081TIP3 H238764 3.762 1.565 -0.019 + 1081TIP3 OH238765 4.049 1.797 0.626 + 1081TIP3 H138766 3.980 1.863 0.611 + 1081TIP3 H238767 4.100 1.837 0.699 + 1082TIP3 OH238768 4.075 2.428 -0.184 + 1082TIP3 H138769 3.994 2.388 -0.222 + 1082TIP3 H238770 4.049 2.443 -0.090 + 1082TIP3 OH238771 4.207 2.433 0.938 + 1082TIP3 H138772 4.183 2.423 1.031 + 1082TIP3 H238773 4.213 2.529 0.927 + 1082TIP3 OH238774 3.577 2.385 0.392 + 1082TIP3 H138775 3.636 2.376 0.315 + 1082TIP3 H238776 3.591 2.300 0.437 + 1082TIP3 OH238777 4.287 2.575 -0.289 + 1082TIP3 H138778 4.260 2.664 -0.260 + 1082TIP3 H238779 4.211 2.522 -0.256 + 1082TIP3 OH238780 3.305 2.214 0.919 + 1082TIP3 H138781 3.320 2.169 1.005 + 1082TIP3 H238782 3.243 2.154 0.874 + 1082TIP3 OH238783 4.002 2.164 1.122 + 1082TIP3 H138784 3.966 2.134 1.036 + 1082TIP3 H238785 4.096 2.139 1.112 + 1082TIP3 OH238786 3.815 2.715 0.119 + 1082TIP3 H138787 3.858 2.801 0.107 + 1082TIP3 H238788 3.724 2.735 0.095 + 1082TIP3 OH238789 3.414 2.152 -0.395 + 1082TIP3 H138790 3.476 2.228 -0.392 + 1082TIP3 H238791 3.328 2.199 -0.394 + 1082TIP3 OH238792 3.994 2.482 0.078 + 1082TIP3 H138793 3.970 2.575 0.095 + 1082TIP3 H238794 3.923 2.436 0.123 + 1082TIP3 OH238795 4.020 2.914 0.720 + 1082TIP3 H138796 4.077 2.985 0.686 + 1082TIP3 H238797 4.084 2.861 0.770 + 1083TIP3 OH238798 3.860 3.004 0.042 + 1083TIP3 H138799 3.764 3.022 0.049 + 1083TIP3 H238800 3.897 3.092 0.064 + 1083TIP3 OH238801 3.435 1.679 0.882 + 1083TIP3 H138802 3.345 1.705 0.855 + 1083TIP3 H238803 3.420 1.591 0.921 + 1083TIP3 OH238804 3.412 2.854 0.721 + 1083TIP3 H138805 3.441 2.763 0.737 + 1083TIP3 H238806 3.435 2.895 0.805 + 1083TIP3 OH238807 3.995 2.724 -0.577 + 1083TIP3 H138808 4.029 2.647 -0.627 + 1083TIP3 H238809 3.956 2.680 -0.499 + 1083TIP3 OH238810 3.888 2.667 -0.301 + 1083TIP3 H138811 3.935 2.620 -0.232 + 1083TIP3 H238812 3.898 2.760 -0.274 + 1083TIP3 OH238813 3.565 2.409 -0.266 + 1083TIP3 H138814 3.490 2.450 -0.220 + 1083TIP3 H238815 3.611 2.488 -0.301 + 1083TIP3 OH238816 4.337 1.706 0.791 + 1083TIP3 H138817 4.387 1.628 0.813 + 1083TIP3 H238818 4.275 1.671 0.725 + 1083TIP3 OH238819 4.168 2.832 -0.251 + 1083TIP3 H138820 4.089 2.883 -0.228 + 1083TIP3 H238821 4.211 2.891 -0.315 + 1083TIP3 OH238822 4.138 1.797 -0.043 + 1083TIP3 H138823 4.200 1.867 -0.015 + 1083TIP3 H238824 4.102 1.774 0.045 + 1083TIP3 OH238825 4.163 1.892 0.876 + 1083TIP3 H138826 4.185 1.945 0.954 + 1083TIP3 H238827 4.234 1.826 0.873 + 1084TIP3 OH238828 4.194 1.503 0.075 + 1084TIP3 H138829 4.165 1.581 0.127 + 1084TIP3 H238830 4.271 1.538 0.026 + 1084TIP3 OH238831 3.894 2.939 -0.244 + 1084TIP3 H138832 3.891 3.020 -0.300 + 1084TIP3 H238833 3.882 2.976 -0.155 + 1084TIP3 OH238834 3.768 1.611 -0.298 + 1084TIP3 H138835 3.781 1.686 -0.237 + 1084TIP3 H238836 3.845 1.555 -0.277 + 1084TIP3 OH238837 3.610 2.694 -0.388 + 1084TIP3 H138838 3.682 2.747 -0.350 + 1084TIP3 H238839 3.660 2.647 -0.457 + 1084TIP3 OH238840 3.514 1.418 0.400 + 1084TIP3 H138841 3.497 1.413 0.304 + 1084TIP3 H238842 3.483 1.331 0.431 + 1084TIP3 OH238843 3.405 2.767 0.029 + 1084TIP3 H138844 3.327 2.820 0.052 + 1084TIP3 H238845 3.443 2.819 -0.043 + 1084TIP3 OH238846 3.346 3.059 1.142 + 1084TIP3 H138847 3.403 3.030 1.216 + 1084TIP3 H238848 3.307 2.974 1.114 + 1084TIP3 OH238849 3.815 2.965 1.321 + 1084TIP3 H138850 3.882 2.898 1.342 + 1084TIP3 H238851 3.790 2.939 1.231 + 1084TIP3 OH238852 4.231 2.888 -0.547 + 1084TIP3 H138853 4.147 2.838 -0.545 + 1084TIP3 H238854 4.293 2.814 -0.560 + 1084TIP3 OH238855 3.341 2.422 1.255 + 1084TIP3 H138856 3.350 2.331 1.221 + 1084TIP3 H238857 3.264 2.452 1.204 + 1085TIP3 OH238858 3.762 2.466 -0.543 + 1085TIP3 H138859 3.781 2.405 -0.469 + 1085TIP3 H238860 3.846 2.462 -0.591 + 1085TIP3 OH238861 4.008 2.443 1.187 + 1085TIP3 H138862 3.978 2.475 1.100 + 1085TIP3 H238863 4.015 2.346 1.173 + 1085TIP3 OH238864 4.262 2.596 -0.589 + 1085TIP3 H138865 4.277 2.607 -0.493 + 1085TIP3 H238866 4.243 2.501 -0.595 + 1085TIP3 OH238867 3.428 2.136 1.172 + 1085TIP3 H138868 3.500 2.071 1.173 + 1085TIP3 H238869 3.422 2.157 1.266 + 1085TIP3 OH238870 3.868 2.272 -0.314 + 1085TIP3 H138871 3.812 2.221 -0.253 + 1085TIP3 H238872 3.905 2.203 -0.373 + 1085TIP3 OH238873 3.796 2.052 0.919 + 1085TIP3 H138874 3.739 2.130 0.934 + 1085TIP3 H238875 3.852 2.084 0.846 + 1085TIP3 OH238876 3.977 2.074 -0.477 + 1085TIP3 H138877 3.967 2.076 -0.574 + 1085TIP3 H238878 4.074 2.083 -0.469 + 1085TIP3 OH238879 4.284 2.299 1.287 + 1085TIP3 H138880 4.354 2.267 1.229 + 1085TIP3 H238881 4.267 2.217 1.338 + 1085TIP3 OH238882 3.856 1.780 1.032 + 1085TIP3 H138883 3.862 1.714 0.960 + 1085TIP3 H238884 3.839 1.861 0.981 + 1085TIP3 OH238885 3.886 1.624 0.774 + 1085TIP3 H138886 3.937 1.681 0.712 + 1085TIP3 H238887 3.795 1.628 0.738 + 1086TIP3 OH238888 4.066 2.163 0.805 + 1086TIP3 H138889 4.135 2.163 0.738 + 1086TIP3 H238890 4.029 2.252 0.793 + 1086TIP3 OH238891 3.676 1.960 1.212 + 1086TIP3 H138892 3.621 1.880 1.208 + 1086TIP3 H238893 3.754 1.932 1.162 + 1086TIP3 OH238894 3.970 1.362 0.812 + 1086TIP3 H138895 3.947 1.456 0.793 + 1086TIP3 H238896 3.906 1.315 0.755 + 1086TIP3 OH238897 4.102 1.807 1.185 + 1086TIP3 H138898 4.064 1.782 1.270 + 1086TIP3 H238899 4.029 1.785 1.125 + 1086TIP3 OH238900 3.541 1.708 1.192 + 1086TIP3 H138901 3.531 1.638 1.125 + 1086TIP3 H238902 3.516 1.661 1.274 + 1086TIP3 OH238903 3.945 1.307 1.093 + 1086TIP3 H138904 4.006 1.233 1.095 + 1086TIP3 H238905 3.940 1.324 0.997 + 1086TIP3 OH238906 4.034 1.487 1.289 + 1086TIP3 H138907 4.009 1.433 1.211 + 1086TIP3 H238908 3.973 1.562 1.283 + 1086TIP3 OH238909 3.957 3.191 -0.373 + 1086TIP3 H138910 4.053 3.205 -0.368 + 1086TIP3 H238911 3.935 3.244 -0.451 + 1086TIP3 OH238912 3.334 2.636 -0.418 + 1086TIP3 H138913 3.430 2.657 -0.408 + 1086TIP3 H238914 3.336 2.559 -0.479 + 1086TIP3 OH238915 3.232 3.156 0.053 + 1086TIP3 H138916 3.161 3.118 -0.002 + 1086TIP3 H238917 3.243 3.087 0.121 + 1087TIP3 OH238918 3.272 2.958 0.251 + 1087TIP3 H138919 3.243 2.871 0.283 + 1087TIP3 H238920 3.307 2.994 0.334 + 1087TIP3 OH238921 3.280 2.292 0.491 + 1087TIP3 H138922 3.306 2.299 0.398 + 1087TIP3 H238923 3.367 2.271 0.532 + 1087TIP3 OH238924 3.273 1.829 1.134 + 1087TIP3 H138925 3.366 1.800 1.134 + 1087TIP3 H238926 3.227 1.743 1.138 + 1087TIP3 OH238927 3.349 1.660 0.409 + 1087TIP3 H138928 3.394 1.574 0.421 + 1087TIP3 H238929 3.414 1.721 0.448 + 1087TIP3 OH238930 3.205 1.928 0.518 + 1087TIP3 H138931 3.260 1.926 0.438 + 1087TIP3 H238932 3.240 2.007 0.563 + 1087TIP3 OH238933 3.245 1.592 -0.090 + 1087TIP3 H138934 3.151 1.570 -0.096 + 1087TIP3 H238935 3.261 1.627 -0.179 + 1087TIP3 OH238936 3.257 1.452 0.738 + 1087TIP3 H138937 3.185 1.424 0.797 + 1087TIP3 H238938 3.207 1.503 0.672 + 1087TIP3 OH238939 3.456 2.761 1.205 + 1087TIP3 H138940 3.384 2.757 1.140 + 1087TIP3 H238941 3.408 2.756 1.289 + 1087TIP3 OH238942 3.740 2.860 0.772 + 1087TIP3 H138943 3.710 2.945 0.736 + 1087TIP3 H238944 3.836 2.868 0.755 + 1087TIP3 OH238945 4.219 3.022 1.061 + 1087TIP3 H138946 4.205 2.985 1.150 + 1087TIP3 H238947 4.314 3.044 1.067 + 1088TIP3 OH238948 3.477 3.154 0.805 + 1088TIP3 H138949 3.418 3.217 0.760 + 1088TIP3 H238950 3.442 3.158 0.895 + 1088TIP3 OH238951 3.729 3.132 0.662 + 1088TIP3 H138952 3.644 3.152 0.706 + 1088TIP3 H238953 3.733 3.201 0.593 + 1088TIP3 OH238954 4.196 3.109 0.618 + 1088TIP3 H138955 4.179 3.156 0.535 + 1088TIP3 H238956 4.258 3.168 0.662 + 1088TIP3 OH238957 3.434 3.033 0.499 + 1088TIP3 H138958 3.434 2.984 0.585 + 1088TIP3 H238959 3.511 2.990 0.455 + 1088TIP3 OH238960 3.636 2.910 0.344 + 1088TIP3 H138961 3.622 2.816 0.370 + 1088TIP3 H238962 3.728 2.925 0.374 + 1088TIP3 OH238963 3.912 2.957 0.432 + 1088TIP3 H138964 3.934 2.866 0.409 + 1088TIP3 H238965 3.921 2.955 0.529 + 1088TIP3 OH238966 4.265 1.513 0.364 + 1088TIP3 H138967 4.182 1.465 0.378 + 1088TIP3 H238968 4.297 1.472 0.283 + 1088TIP3 OH238969 3.481 1.412 0.113 + 1088TIP3 H138970 3.394 1.394 0.073 + 1088TIP3 H238971 3.523 1.324 0.104 + 1088TIP3 OH238972 3.358 1.360 -0.290 + 1088TIP3 H138973 3.407 1.424 -0.345 + 1088TIP3 H238974 3.311 1.417 -0.228 + 1088TIP3 OH238975 3.929 1.404 0.107 + 1088TIP3 H138976 4.023 1.427 0.096 + 1088TIP3 H238977 3.927 1.387 0.202 + 1089TIP3 OH238978 3.379 2.961 -0.175 + 1089TIP3 H138979 3.318 2.948 -0.250 + 1089TIP3 H238980 3.380 3.057 -0.171 + 1089TIP3 OH238981 3.529 1.559 -0.433 + 1089TIP3 H138982 3.573 1.499 -0.496 + 1089TIP3 H238983 3.605 1.578 -0.374 + 1089TIP3 OH238984 4.067 1.568 -0.194 + 1089TIP3 H138985 4.067 1.503 -0.122 + 1089TIP3 H238986 4.062 1.652 -0.145 + 1089TIP3 OH238987 4.266 3.121 -0.366 + 1089TIP3 H138988 4.352 3.161 -0.387 + 1089TIP3 H238989 4.247 3.068 -0.445 + 1089TIP3 OH238990 3.460 1.440 1.073 + 1089TIP3 H138991 3.420 1.358 1.106 + 1089TIP3 H238992 3.553 1.426 1.096 + 1089TIP3 OH238993 3.701 1.378 1.247 + 1089TIP3 H138994 3.783 1.344 1.206 + 1089TIP3 H238995 3.663 1.297 1.285 + 1089TIP3 OH238996 3.520 3.051 -0.498 + 1089TIP3 H138997 3.501 3.087 -0.410 + 1089TIP3 H238998 3.601 2.999 -0.484 + 1089TIP3 OH238999 -3.158 4.203 0.124 + 1089TIP3 H139000 -3.188 4.295 0.128 + 1089TIP3 H239001 -3.233 4.161 0.080 + 1089TIP3 OH239002 -3.278 4.132 0.453 + 1089TIP3 H139003 -3.275 4.080 0.535 + 1089TIP3 H239004 -3.304 4.067 0.387 + 1089TIP3 OH239005 -4.021 4.074 0.610 + 1089TIP3 H139006 -4.033 4.006 0.678 + 1089TIP3 H239007 -3.966 4.138 0.658 + 1090TIP3 OH239008 -4.177 3.970 -0.076 + 1090TIP3 H139009 -4.226 4.033 -0.019 + 1090TIP3 H239010 -4.219 3.888 -0.049 + 1090TIP3 OH239011 -4.198 4.127 0.174 + 1090TIP3 H139012 -4.197 4.055 0.239 + 1090TIP3 H239013 -4.103 4.139 0.161 + 1090TIP3 OH239014 -2.553 3.522 0.569 + 1090TIP3 H139015 -2.536 3.582 0.643 + 1090TIP3 H239016 -2.495 3.559 0.501 + 1090TIP3 OH239017 -3.095 3.803 0.560 + 1090TIP3 H139018 -3.082 3.707 0.563 + 1090TIP3 H239019 -3.105 3.818 0.465 + 1090TIP3 OH239020 -3.798 3.605 0.266 + 1090TIP3 H139021 -3.786 3.691 0.221 + 1090TIP3 H239022 -3.834 3.552 0.192 + 1090TIP3 OH239023 -3.014 3.622 0.098 + 1090TIP3 H139024 -2.955 3.580 0.164 + 1090TIP3 H239025 -2.949 3.668 0.043 + 1090TIP3 OH239026 -4.142 3.880 0.319 + 1090TIP3 H139027 -4.081 3.841 0.383 + 1090TIP3 H239028 -4.123 3.827 0.240 + 1090TIP3 OH239029 -3.589 4.018 0.264 + 1090TIP3 H139030 -3.522 3.959 0.305 + 1090TIP3 H239031 -3.645 3.953 0.217 + 1090TIP3 OH239032 -2.489 3.657 0.819 + 1090TIP3 H139033 -2.545 3.732 0.790 + 1090TIP3 H239034 -2.501 3.662 0.915 + 1090TIP3 OH239035 -3.919 3.487 0.684 + 1090TIP3 H139036 -3.963 3.532 0.610 + 1090TIP3 H239037 -3.982 3.505 0.756 + 1091TIP3 OH239038 -3.647 4.267 0.663 + 1091TIP3 H139039 -3.727 4.321 0.665 + 1091TIP3 H239040 -3.581 4.336 0.651 + 1091TIP3 OH239041 -2.829 3.545 0.302 + 1091TIP3 H139042 -2.872 3.488 0.367 + 1091TIP3 H239043 -2.780 3.607 0.359 + 1091TIP3 OH239044 -3.957 3.690 0.475 + 1091TIP3 H139045 -3.894 3.750 0.520 + 1091TIP3 H239046 -3.899 3.654 0.404 + 1091TIP3 OH239047 -2.816 3.461 0.685 + 1091TIP3 H139048 -2.894 3.501 0.642 + 1091TIP3 H239049 -2.745 3.480 0.621 + 1091TIP3 OH239050 -3.505 3.233 0.392 + 1091TIP3 H139051 -3.529 3.139 0.386 + 1091TIP3 H239052 -3.588 3.272 0.428 + 1091TIP3 OH239053 -3.308 4.143 -0.134 + 1091TIP3 H139054 -3.373 4.178 -0.197 + 1091TIP3 H239055 -3.231 4.134 -0.193 + 1091TIP3 OH239056 -3.266 3.941 -0.415 + 1091TIP3 H139057 -3.194 3.979 -0.363 + 1091TIP3 H239058 -3.217 3.892 -0.483 + 1091TIP3 OH239059 -2.551 4.056 0.695 + 1091TIP3 H139060 -2.620 4.125 0.706 + 1091TIP3 H239061 -2.501 4.094 0.619 + 1091TIP3 OH239062 -2.935 4.140 -0.034 + 1091TIP3 H139063 -3.001 4.163 0.035 + 1091TIP3 H239064 -2.870 4.089 0.018 + 1091TIP3 OH239065 -2.964 3.979 0.859 + 1091TIP3 H139066 -2.958 4.055 0.919 + 1091TIP3 H239067 -3.017 4.020 0.788 + 1092TIP3 OH239068 -3.770 4.217 0.156 + 1092TIP3 H139069 -3.800 4.183 0.070 + 1092TIP3 H239070 -3.702 4.152 0.181 + 1092TIP3 OH239071 -3.730 4.074 0.497 + 1092TIP3 H139072 -3.669 4.077 0.420 + 1092TIP3 H239073 -3.695 4.145 0.555 + 1092TIP3 OH239074 -3.055 4.074 -0.269 + 1092TIP3 H139075 -2.998 4.101 -0.194 + 1092TIP3 H239076 -3.009 4.119 -0.345 + 1092TIP3 OH239077 -3.958 4.142 0.898 + 1092TIP3 H139078 -3.949 4.201 0.977 + 1092TIP3 H239079 -4.046 4.170 0.868 + 1092TIP3 OH239080 -2.705 3.246 -0.327 + 1092TIP3 H139081 -2.792 3.256 -0.285 + 1092TIP3 H239082 -2.670 3.336 -0.322 + 1092TIP3 OH239083 -3.894 4.084 -0.092 + 1092TIP3 H139084 -3.914 4.163 -0.147 + 1092TIP3 H239085 -3.972 4.029 -0.109 + 1092TIP3 OH239086 -4.201 4.276 0.779 + 1092TIP3 H139087 -4.252 4.313 0.706 + 1092TIP3 H239088 -4.268 4.244 0.841 + 1092TIP3 OH239089 -2.771 3.834 1.096 + 1092TIP3 H139090 -2.813 3.878 1.020 + 1092TIP3 H239091 -2.761 3.743 1.063 + 1092TIP3 OH239092 -3.748 3.348 0.482 + 1092TIP3 H139093 -3.831 3.339 0.431 + 1092TIP3 H239094 -3.771 3.422 0.540 + 1092TIP3 OH239095 -3.311 3.306 0.848 + 1092TIP3 H139096 -3.259 3.252 0.911 + 1092TIP3 H239097 -3.401 3.272 0.859 + 1093TIP3 OH239098 -2.994 3.685 0.898 + 1093TIP3 H139099 -3.055 3.671 0.972 + 1093TIP3 H239100 -3.000 3.781 0.881 + 1093TIP3 OH239101 -2.915 4.175 -0.475 + 1093TIP3 H139102 -2.921 4.159 -0.571 + 1093TIP3 H239103 -2.827 4.215 -0.468 + 1093TIP3 OH239104 -3.329 3.556 -0.426 + 1093TIP3 H139105 -3.380 3.545 -0.345 + 1093TIP3 H239106 -3.371 3.490 -0.483 + 1093TIP3 OH239107 -3.759 3.827 0.626 + 1093TIP3 H139108 -3.825 3.839 0.697 + 1093TIP3 H239109 -3.755 3.917 0.587 + 1093TIP3 OH239110 -3.769 3.833 0.111 + 1093TIP3 H139111 -3.865 3.831 0.093 + 1093TIP3 H239112 -3.735 3.818 0.021 + 1093TIP3 OH239113 -3.207 3.898 -0.009 + 1093TIP3 H139114 -3.253 3.975 -0.048 + 1093TIP3 H239115 -3.140 3.879 -0.077 + 1093TIP3 OH239116 -3.284 3.918 1.134 + 1093TIP3 H139117 -3.337 3.842 1.165 + 1093TIP3 H239118 -3.197 3.901 1.172 + 1093TIP3 OH239119 -3.123 3.830 0.266 + 1093TIP3 H139120 -3.151 3.886 0.190 + 1093TIP3 H239121 -3.099 3.749 0.218 + 1093TIP3 OH239122 -4.023 3.842 0.806 + 1093TIP3 H139123 -3.999 3.885 0.889 + 1093TIP3 H239124 -4.052 3.754 0.836 + 1093TIP3 OH239125 -3.686 3.600 -0.534 + 1093TIP3 H139126 -3.725 3.564 -0.452 + 1093TIP3 H239127 -3.764 3.619 -0.588 + 1094TIP3 OH239128 -4.318 3.602 0.174 + 1094TIP3 H139129 -4.305 3.575 0.267 + 1094TIP3 H239130 -4.282 3.528 0.125 + 1094TIP3 OH239131 -4.213 3.660 -0.239 + 1094TIP3 H139132 -4.152 3.677 -0.312 + 1094TIP3 H239133 -4.298 3.685 -0.280 + 1094TIP3 OH239134 -3.226 3.996 0.708 + 1094TIP3 H139135 -3.170 3.931 0.661 + 1094TIP3 H239136 -3.250 3.947 0.788 + 1094TIP3 OH239137 -3.490 3.593 0.215 + 1094TIP3 H139138 -3.585 3.591 0.237 + 1094TIP3 H239139 -3.450 3.576 0.302 + 1094TIP3 OH239140 -4.038 3.718 0.079 + 1094TIP3 H139141 -4.120 3.726 0.030 + 1094TIP3 H239142 -4.001 3.635 0.042 + 1094TIP3 OH239143 -3.671 3.747 -0.152 + 1094TIP3 H139144 -3.574 3.760 -0.147 + 1094TIP3 H239145 -3.698 3.810 -0.222 + 1094TIP3 OH239146 -3.051 3.507 0.516 + 1094TIP3 H139147 -3.115 3.508 0.590 + 1094TIP3 H239148 -3.109 3.473 0.445 + 1094TIP3 OH239149 -3.825 3.875 -0.374 + 1094TIP3 H139150 -3.883 3.845 -0.445 + 1094TIP3 H239151 -3.743 3.896 -0.422 + 1094TIP3 OH239152 -3.956 4.305 1.113 + 1094TIP3 H139153 -3.889 4.356 1.163 + 1094TIP3 H239154 -4.035 4.322 1.168 + 1094TIP3 OH239155 -3.391 3.848 0.396 + 1094TIP3 H139156 -3.314 3.808 0.352 + 1094TIP3 H239157 -3.404 3.789 0.472 + 1095TIP3 OH239158 -3.873 3.484 0.022 + 1095TIP3 H139159 -3.917 3.398 0.025 + 1095TIP3 H239160 -3.792 3.463 -0.028 + 1095TIP3 OH239161 -3.492 3.694 0.621 + 1095TIP3 H139162 -3.570 3.753 0.621 + 1095TIP3 H239163 -3.443 3.721 0.701 + 1095TIP3 OH239164 -3.524 4.366 -0.162 + 1095TIP3 H139165 -3.560 4.300 -0.225 + 1095TIP3 H239166 -3.467 4.315 -0.104 + 1095TIP3 OH239167 -2.727 4.265 0.676 + 1095TIP3 H139168 -2.706 4.313 0.594 + 1095TIP3 H239169 -2.823 4.255 0.663 + 1095TIP3 OH239170 -3.061 3.616 -0.413 + 1095TIP3 H139171 -3.160 3.614 -0.417 + 1095TIP3 H239172 -3.043 3.689 -0.350 + 1095TIP3 OH239173 -2.994 3.798 -0.204 + 1095TIP3 H139174 -2.905 3.782 -0.167 + 1095TIP3 H239175 -2.984 3.885 -0.246 + 1095TIP3 OH239176 -3.971 4.217 0.345 + 1095TIP3 H139177 -3.885 4.233 0.302 + 1095TIP3 H239178 -3.947 4.165 0.423 + 1095TIP3 OH239179 -4.289 4.107 0.971 + 1095TIP3 H139180 -4.234 4.048 1.026 + 1095TIP3 H239181 -4.299 4.056 0.888 + 1095TIP3 OH239182 -3.542 4.046 1.122 + 1095TIP3 H139183 -3.577 4.028 1.033 + 1095TIP3 H239184 -3.447 4.030 1.108 + 1095TIP3 OH239185 -2.535 3.798 -0.232 + 1095TIP3 H139186 -2.590 3.779 -0.311 + 1095TIP3 H239187 -2.523 3.894 -0.247 + 1096TIP3 OH239188 -2.989 4.179 0.547 + 1096TIP3 H139189 -3.080 4.183 0.512 + 1096TIP3 H239190 -2.941 4.136 0.475 + 1096TIP3 OH239191 -4.174 4.096 -0.412 + 1096TIP3 H139192 -4.095 4.134 -0.372 + 1096TIP3 H239193 -4.238 4.167 -0.393 + 1096TIP3 OH239194 -4.102 3.575 0.889 + 1096TIP3 H139195 -4.187 3.609 0.854 + 1096TIP3 H239196 -4.125 3.486 0.923 + 1096TIP3 OH239197 -3.958 -4.392 -0.247 + 1096TIP3 H139198 -4.051 -4.360 -0.242 + 1096TIP3 H239199 -3.912 -4.309 -0.269 + 1096TIP3 OH239200 -3.210 3.549 0.736 + 1096TIP3 H139201 -3.148 3.576 0.805 + 1096TIP3 H239202 -3.259 3.476 0.778 + 1096TIP3 OH239203 -3.145 3.492 -0.138 + 1096TIP3 H139204 -3.130 3.545 -0.218 + 1096TIP3 H239205 -3.101 3.544 -0.069 + 1096TIP3 OH239206 -3.403 3.691 -0.043 + 1096TIP3 H139207 -3.328 3.752 -0.028 + 1096TIP3 H239208 -3.434 3.676 0.048 + 1096TIP3 OH239209 -3.369 3.789 0.875 + 1096TIP3 H139210 -3.359 3.841 0.956 + 1096TIP3 H239211 -3.315 3.711 0.895 + 1096TIP3 OH239212 -3.346 3.393 0.052 + 1096TIP3 H139213 -3.367 3.464 0.116 + 1096TIP3 H239214 -3.273 3.435 0.000 + 1096TIP3 OH239215 -3.774 3.494 -0.290 + 1096TIP3 H139216 -3.765 3.576 -0.238 + 1096TIP3 H239217 -3.692 3.447 -0.267 + 1097TIP3 OH239218 -2.742 3.584 0.963 + 1097TIP3 H139219 -2.837 3.599 0.943 + 1097TIP3 H239220 -2.712 3.564 0.873 + 1097TIP3 OH239221 -2.886 3.965 0.355 + 1097TIP3 H139222 -2.972 3.923 0.337 + 1097TIP3 H239223 -2.841 3.898 0.410 + 1097TIP3 OH239224 -4.114 3.799 -0.480 + 1097TIP3 H139225 -4.112 3.891 -0.449 + 1097TIP3 H239226 -4.203 3.789 -0.516 + 1097TIP3 OH239227 -4.025 3.294 0.397 + 1097TIP3 H139228 -4.058 3.293 0.305 + 1097TIP3 H239229 -4.069 3.216 0.435 + 1097TIP3 OH239230 -4.198 4.346 1.223 + 1097TIP3 H139231 -4.195 4.249 1.222 + 1097TIP3 H239232 -4.293 4.362 1.239 + 1097TIP3 OH239233 -3.588 4.328 1.159 + 1097TIP3 H139234 -3.585 4.347 1.063 + 1097TIP3 H239235 -3.550 4.238 1.163 + 1097TIP3 OH239236 -2.984 -4.377 0.933 + 1097TIP3 H139237 -2.903 -4.332 0.904 + 1097TIP3 H239238 -3.051 -4.310 0.915 + 1097TIP3 OH239239 -4.132 4.017 1.187 + 1097TIP3 H139240 -4.050 3.966 1.176 + 1097TIP3 H239241 -4.128 4.040 1.281 + 1097TIP3 OH239242 -3.659 4.160 -0.312 + 1097TIP3 H139243 -3.729 4.122 -0.257 + 1097TIP3 H239244 -3.647 4.092 -0.380 + 1097TIP3 OH239245 -3.747 3.934 0.922 + 1097TIP3 H139246 -3.807 4.010 0.934 + 1097TIP3 H239247 -3.686 3.968 0.854 + 1098TIP3 OH239248 -3.579 3.956 -0.488 + 1098TIP3 H139249 -3.581 3.972 -0.585 + 1098TIP3 H239250 -3.483 3.957 -0.471 + 1098TIP3 OH239251 -3.221 4.215 1.271 + 1098TIP3 H139252 -3.132 4.199 1.238 + 1098TIP3 H239253 -3.250 4.128 1.299 + 1098TIP3 OH239254 -2.648 4.189 -0.566 + 1098TIP3 H139255 -2.659 4.185 -0.662 + 1098TIP3 H239256 -2.645 4.285 -0.547 + 1098TIP3 OH239257 -3.690 3.663 1.030 + 1098TIP3 H139258 -3.684 3.598 0.958 + 1098TIP3 H239259 -3.711 3.744 0.981 + 1098TIP3 OH239260 -3.657 3.510 0.775 + 1098TIP3 H139261 -3.605 3.563 0.711 + 1098TIP3 H239262 -3.747 3.514 0.738 + 1098TIP3 OH239263 -3.505 4.067 0.807 + 1098TIP3 H139264 -3.421 4.056 0.758 + 1098TIP3 H239265 -3.542 4.147 0.765 + 1098TIP3 OH239266 -3.038 3.827 1.308 + 1098TIP3 H139267 -3.005 3.741 1.282 + 1098TIP3 H239268 -2.958 3.881 1.301 + 1098TIP3 OH239269 -2.951 4.131 1.125 + 1098TIP3 H139270 -2.971 4.206 1.064 + 1098TIP3 H239271 -2.856 4.120 1.107 + 1098TIP3 OH239272 -3.878 3.852 1.212 + 1098TIP3 H139273 -3.930 3.769 1.206 + 1098TIP3 H239274 -3.799 3.829 1.161 + 1098TIP3 OH239275 -3.586 3.243 0.811 + 1098TIP3 H139276 -3.603 3.338 0.793 + 1098TIP3 H239277 -3.655 3.201 0.756 + 1099TIP3 OH239278 -3.457 3.697 1.188 + 1099TIP3 H139279 -3.498 3.685 1.275 + 1099TIP3 H239280 -3.535 3.682 1.130 + 1099TIP3 OH239281 -3.204 3.605 1.076 + 1099TIP3 H139282 -3.293 3.612 1.114 + 1099TIP3 H239283 -3.159 3.546 1.139 + 1099TIP3 OH239284 -3.027 3.469 1.272 + 1099TIP3 H139285 -3.035 3.371 1.270 + 1099TIP3 H239286 -3.046 3.490 1.365 + 1099TIP3 OH239287 -4.010 3.598 1.192 + 1099TIP3 H139288 -4.017 3.527 1.126 + 1099TIP3 H239289 -4.033 3.551 1.275 + 1099TIP3 OH239290 -3.599 3.192 1.091 + 1099TIP3 H139291 -3.541 3.115 1.093 + 1099TIP3 H239292 -3.605 3.207 0.994 + 1099TIP3 OH239293 -3.510 3.376 1.281 + 1099TIP3 H139294 -3.534 3.318 1.206 + 1099TIP3 H239295 -3.576 3.447 1.275 + 1099TIP3 OH239296 -2.569 4.361 -0.123 + 1099TIP3 H139297 -2.474 4.364 -0.142 + 1099TIP3 H239298 -2.583 4.275 -0.081 + 1099TIP3 OH239299 -2.526 4.127 0.041 + 1099TIP3 H139300 -2.609 4.088 0.076 + 1099TIP3 H239301 -2.482 4.157 0.122 + 1099TIP3 OH239302 -2.514 4.093 -0.308 + 1099TIP3 H139303 -2.576 4.115 -0.380 + 1099TIP3 H239304 -2.526 4.169 -0.250 + 1099TIP3 OH239305 -2.685 3.842 -0.475 + 1099TIP3 H139306 -2.666 3.907 -0.545 + 1099TIP3 H239307 -2.709 3.763 -0.526 + 1100TIP3 OH239308 -2.756 3.966 0.113 + 1100TIP3 H139309 -2.759 3.870 0.099 + 1100TIP3 H239310 -2.793 3.974 0.204 + 1100TIP3 OH239311 -4.249 4.209 0.499 + 1100TIP3 H139312 -4.229 4.185 0.407 + 1100TIP3 H239313 -4.177 4.166 0.549 + 1100TIP3 OH239314 -2.655 4.151 1.005 + 1100TIP3 H139315 -2.600 4.103 1.069 + 1100TIP3 H239316 -2.635 4.245 1.023 + 1100TIP3 OH239317 -2.537 3.969 1.165 + 1100TIP3 H139318 -2.607 3.909 1.133 + 1100TIP3 H239319 -2.460 3.910 1.169 + 1100TIP3 OH239320 -2.740 3.578 -0.557 + 1100TIP3 H139321 -2.683 3.529 -0.495 + 1100TIP3 H239322 -2.821 3.525 -0.561 + 1100TIP3 OH239323 -2.757 3.706 -0.059 + 1100TIP3 H139324 -2.734 3.611 -0.056 + 1100TIP3 H239325 -2.678 3.743 -0.101 + 1100TIP3 OH239326 -2.737 3.764 0.483 + 1100TIP3 H139327 -2.640 3.779 0.482 + 1100TIP3 H239328 -2.753 3.772 0.579 + 1100TIP3 OH239329 -2.720 3.838 0.765 + 1100TIP3 H139330 -2.806 3.877 0.789 + 1100TIP3 H239331 -2.667 3.918 0.745 + 1100TIP3 OH239332 -4.287 3.709 1.126 + 1100TIP3 H139333 -4.200 3.666 1.120 + 1100TIP3 H239334 -4.347 3.635 1.143 + 1100TIP3 OH239335 -2.467 3.249 1.293 + 1100TIP3 H139336 -2.422 3.181 1.238 + 1100TIP3 H239337 -2.462 3.327 1.236 + 1101TIP3 OH239338 -2.712 3.427 -0.064 + 1101TIP3 H139339 -2.702 3.394 0.027 + 1101TIP3 H239340 -2.792 3.378 -0.093 + 1101TIP3 OH239341 -4.196 3.554 0.449 + 1101TIP3 H139342 -4.158 3.465 0.439 + 1101TIP3 H239343 -4.116 3.609 0.460 + 1101TIP3 OH239344 -4.328 3.817 0.530 + 1101TIP3 H139345 -4.295 3.767 0.454 + 1101TIP3 H239346 -4.311 3.908 0.501 + 1101TIP3 OH239347 -2.527 3.455 1.120 + 1101TIP3 H139348 -2.613 3.500 1.122 + 1101TIP3 H239349 -2.538 3.402 1.039 + 1101TIP3 OH239350 -2.516 3.475 -0.396 + 1101TIP3 H139351 -2.484 3.395 -0.442 + 1101TIP3 H239352 -2.436 3.528 -0.389 + 1101TIP3 OH239353 -4.316 3.431 -0.122 + 1101TIP3 H139354 -4.400 3.457 -0.164 + 1101TIP3 H239355 -4.258 3.503 -0.155 + 1101TIP3 OH239356 -4.291 3.328 0.715 + 1101TIP3 H139357 -4.360 3.319 0.785 + 1101TIP3 H239358 -4.335 3.374 0.642 + 1101TIP3 OH239359 -2.641 3.279 0.917 + 1101TIP3 H139360 -2.720 3.301 0.863 + 1101TIP3 H239361 -2.618 3.190 0.883 + 1101TIP3 OH239362 -3.296 3.429 0.365 + 1101TIP3 H139363 -3.366 3.362 0.377 + 1101TIP3 H239364 -3.238 3.384 0.301 + 1101TIP3 OH239365 -2.802 3.232 0.409 + 1101TIP3 H139366 -2.726 3.276 0.368 + 1101TIP3 H239367 -2.876 3.261 0.354 + 1102TIP3 OH239368 -2.594 3.342 0.195 + 1102TIP3 H139369 -2.522 3.301 0.144 + 1102TIP3 H239370 -2.562 3.434 0.204 + 1102TIP3 OH239371 -4.106 3.287 0.117 + 1102TIP3 H139372 -4.180 3.261 0.060 + 1102TIP3 H239373 -4.046 3.212 0.105 + 1102TIP3 OH239374 -4.180 3.249 -0.302 + 1102TIP3 H139375 -4.131 3.316 -0.353 + 1102TIP3 H239376 -4.234 3.305 -0.244 + 1102TIP3 OH239377 -3.614 3.282 0.106 + 1102TIP3 H139378 -3.523 3.314 0.092 + 1102TIP3 H239379 -3.617 3.275 0.202 + 1102TIP3 OH239380 -3.054 3.288 0.247 + 1102TIP3 H139381 -3.030 3.272 0.155 + 1102TIP3 H239382 -3.094 3.202 0.272 + 1102TIP3 OH239383 -2.944 3.288 -0.154 + 1102TIP3 H139384 -3.026 3.340 -0.167 + 1102TIP3 H239385 -2.980 3.198 -0.142 + 1102TIP3 OH239386 -4.006 3.437 -0.448 + 1102TIP3 H139387 -3.949 3.380 -0.501 + 1102TIP3 H239388 -3.944 3.466 -0.379 + 1102TIP3 OH239389 -3.499 3.451 -0.189 + 1102TIP3 H139390 -3.465 3.394 -0.119 + 1102TIP3 H239391 -3.479 3.538 -0.152 + 1102TIP3 OH239392 -4.080 3.327 1.069 + 1102TIP3 H139393 -4.125 3.251 1.109 + 1102TIP3 H239394 -3.988 3.312 1.097 + 1102TIP3 OH239395 -3.841 3.265 1.248 + 1102TIP3 H139396 -3.761 3.228 1.205 + 1102TIP3 H239397 -3.879 3.185 1.289 + 1103TIP3 OH239398 -3.029 3.186 1.267 + 1103TIP3 H139399 -3.022 3.139 1.352 + 1103TIP3 H239400 -2.938 3.179 1.234 + 1103TIP3 OH239401 -1.275 4.201 0.128 + 1103TIP3 H139402 -1.302 4.294 0.129 + 1103TIP3 H239403 -1.346 4.162 0.075 + 1103TIP3 OH239404 -1.413 4.133 0.457 + 1103TIP3 H139405 -1.389 4.081 0.535 + 1103TIP3 H239406 -1.413 4.068 0.386 + 1103TIP3 OH239407 -2.083 4.060 0.598 + 1103TIP3 H139408 -2.119 3.999 0.665 + 1103TIP3 H239409 -2.061 4.135 0.656 + 1103TIP3 OH239410 -2.378 3.889 0.012 + 1103TIP3 H139411 -2.427 3.974 0.013 + 1103TIP3 H239412 -2.443 3.831 -0.030 + 1103TIP3 OH239413 -2.260 4.139 0.210 + 1103TIP3 H139414 -2.279 4.052 0.251 + 1103TIP3 H239415 -2.210 4.111 0.133 + 1103TIP3 OH239416 -0.675 3.523 0.571 + 1103TIP3 H139417 -0.650 3.584 0.643 + 1103TIP3 H239418 -0.613 3.551 0.502 + 1103TIP3 OH239419 -1.212 3.804 0.558 + 1103TIP3 H139420 -1.196 3.708 0.564 + 1103TIP3 H239421 -1.222 3.816 0.462 + 1103TIP3 OH239422 -1.917 3.611 0.275 + 1103TIP3 H139423 -1.901 3.689 0.218 + 1103TIP3 H239424 -1.952 3.549 0.207 + 1103TIP3 OH239425 -1.128 3.624 0.102 + 1103TIP3 H139426 -1.068 3.582 0.167 + 1103TIP3 H239427 -1.064 3.668 0.044 + 1104TIP3 OH239428 -2.226 3.878 0.318 + 1104TIP3 H139429 -2.186 3.815 0.380 + 1104TIP3 H239430 -2.227 3.826 0.236 + 1104TIP3 OH239431 -0.600 3.661 0.821 + 1104TIP3 H139432 -0.660 3.732 0.791 + 1104TIP3 H239433 -0.624 3.656 0.914 + 1104TIP3 OH239434 -2.032 3.485 0.683 + 1104TIP3 H139435 -2.073 3.538 0.614 + 1104TIP3 H239436 -2.098 3.496 0.755 + 1104TIP3 OH239437 -1.795 4.262 0.650 + 1104TIP3 H139438 -1.870 4.323 0.637 + 1104TIP3 H239439 -1.722 4.323 0.639 + 1104TIP3 OH239440 -0.947 3.543 0.303 + 1104TIP3 H139441 -0.984 3.485 0.371 + 1104TIP3 H239442 -0.893 3.603 0.356 + 1104TIP3 OH239443 -2.053 3.704 0.492 + 1104TIP3 H139444 -1.989 3.750 0.548 + 1104TIP3 H239445 -1.997 3.665 0.421 + 1104TIP3 OH239446 -0.932 3.461 0.687 + 1104TIP3 H139447 -1.009 3.500 0.642 + 1104TIP3 H239448 -0.859 3.480 0.625 + 1104TIP3 OH239449 -1.620 3.225 0.392 + 1104TIP3 H139450 -1.642 3.130 0.393 + 1104TIP3 H239451 -1.701 3.264 0.429 + 1104TIP3 OH239452 -1.421 4.144 -0.133 + 1104TIP3 H139453 -1.488 4.176 -0.195 + 1104TIP3 H239454 -1.345 4.133 -0.193 + 1104TIP3 OH239455 -1.381 3.941 -0.415 + 1104TIP3 H139456 -1.308 3.979 -0.364 + 1104TIP3 H239457 -1.333 3.892 -0.483 + 1105TIP3 OH239458 -0.669 4.056 0.691 + 1105TIP3 H139459 -0.735 4.127 0.702 + 1105TIP3 H239460 -0.618 4.094 0.616 + 1105TIP3 OH239461 -1.051 4.139 -0.033 + 1105TIP3 H139462 -1.115 4.162 0.036 + 1105TIP3 H239463 -0.984 4.089 0.017 + 1105TIP3 OH239464 -1.078 3.981 0.859 + 1105TIP3 H139465 -1.075 4.057 0.919 + 1105TIP3 H239466 -1.131 4.019 0.788 + 1105TIP3 OH239467 -1.883 4.158 0.179 + 1105TIP3 H139468 -1.912 4.185 0.090 + 1105TIP3 H239469 -1.796 4.124 0.156 + 1105TIP3 OH239470 -1.171 4.075 -0.269 + 1105TIP3 H139471 -1.112 4.101 -0.194 + 1105TIP3 H239472 -1.124 4.119 -0.345 + 1105TIP3 OH239473 -2.062 4.149 0.886 + 1105TIP3 H139474 -2.051 4.214 0.959 + 1105TIP3 H239475 -2.159 4.138 0.892 + 1105TIP3 OH239476 -0.818 3.246 -0.329 + 1105TIP3 H139477 -0.903 3.252 -0.282 + 1105TIP3 H239478 -0.783 3.336 -0.318 + 1105TIP3 OH239479 -2.018 4.089 -0.078 + 1105TIP3 H139480 -2.024 4.165 -0.140 + 1105TIP3 H239481 -2.068 4.021 -0.125 + 1105TIP3 OH239482 -2.364 4.306 0.775 + 1105TIP3 H139483 -2.432 4.299 0.707 + 1105TIP3 H239484 -2.379 4.228 0.831 + 1105TIP3 OH239485 -0.879 3.838 1.093 + 1105TIP3 H139486 -0.929 3.875 1.019 + 1105TIP3 H239487 -0.873 3.744 1.066 + 1106TIP3 OH239488 -1.863 3.342 0.489 + 1106TIP3 H139489 -1.944 3.329 0.438 + 1106TIP3 H239490 -1.892 3.411 0.550 + 1106TIP3 OH239491 -1.427 3.308 0.848 + 1106TIP3 H139492 -1.374 3.252 0.909 + 1106TIP3 H239493 -1.517 3.271 0.859 + 1106TIP3 OH239494 -1.110 3.685 0.896 + 1106TIP3 H139495 -1.170 3.669 0.971 + 1106TIP3 H239496 -1.117 3.781 0.882 + 1106TIP3 OH239497 -1.030 4.174 -0.475 + 1106TIP3 H139498 -1.036 4.159 -0.571 + 1106TIP3 H239499 -0.942 4.216 -0.468 + 1106TIP3 OH239500 -1.444 3.557 -0.427 + 1106TIP3 H139501 -1.493 3.543 -0.344 + 1106TIP3 H239502 -1.484 3.488 -0.483 + 1106TIP3 OH239503 -1.876 3.854 0.141 + 1106TIP3 H139504 -1.967 3.848 0.105 + 1106TIP3 H239505 -1.826 3.841 0.058 + 1106TIP3 OH239506 -1.321 3.899 -0.009 + 1106TIP3 H139507 -1.366 3.975 -0.050 + 1106TIP3 H239508 -1.253 3.878 -0.075 + 1106TIP3 OH239509 -1.403 3.921 1.130 + 1106TIP3 H139510 -1.452 3.843 1.163 + 1106TIP3 H239511 -1.314 3.904 1.168 + 1106TIP3 OH239512 -1.246 3.833 0.269 + 1106TIP3 H139513 -1.269 3.886 0.190 + 1106TIP3 H239514 -1.220 3.750 0.224 + 1106TIP3 OH239515 -2.138 3.839 0.791 + 1106TIP3 H139516 -2.113 3.882 0.873 + 1106TIP3 H239517 -2.169 3.753 0.823 + 1107TIP3 OH239518 -1.800 3.603 -0.535 + 1107TIP3 H139519 -1.838 3.566 -0.453 + 1107TIP3 H239520 -1.879 3.618 -0.590 + 1107TIP3 OH239521 -2.450 3.594 0.173 + 1107TIP3 H139522 -2.388 3.587 0.247 + 1107TIP3 H239523 -2.404 3.550 0.100 + 1107TIP3 OH239524 -2.298 3.633 -0.257 + 1107TIP3 H139525 -2.244 3.681 -0.324 + 1107TIP3 H239526 -2.368 3.699 -0.241 + 1107TIP3 OH239527 -1.340 3.997 0.709 + 1107TIP3 H139528 -1.285 3.930 0.662 + 1107TIP3 H239529 -1.365 3.947 0.789 + 1107TIP3 OH239530 -1.608 3.593 0.213 + 1107TIP3 H139531 -1.702 3.582 0.236 + 1107TIP3 H239532 -1.564 3.572 0.297 + 1107TIP3 OH239533 -2.142 3.724 0.082 + 1107TIP3 H139534 -2.224 3.747 0.034 + 1107TIP3 H239535 -2.110 3.645 0.034 + 1107TIP3 OH239536 -1.787 3.760 -0.140 + 1107TIP3 H139537 -1.690 3.757 -0.145 + 1107TIP3 H239538 -1.813 3.808 -0.221 + 1107TIP3 OH239539 -1.167 3.508 0.516 + 1107TIP3 H139540 -1.231 3.507 0.590 + 1107TIP3 H239541 -1.224 3.474 0.445 + 1107TIP3 OH239542 -1.939 3.874 -0.371 + 1107TIP3 H139543 -1.997 3.845 -0.443 + 1107TIP3 H239544 -1.858 3.898 -0.420 + 1107TIP3 OH239545 -2.071 4.325 1.090 + 1107TIP3 H139546 -2.010 4.366 1.154 + 1107TIP3 H239547 -2.134 4.280 1.151 + 1108TIP3 OH239548 -1.532 3.867 0.378 + 1108TIP3 H139549 -1.455 3.828 0.334 + 1108TIP3 H239550 -1.540 3.813 0.458 + 1108TIP3 OH239551 -1.973 3.490 0.018 + 1108TIP3 H139552 -2.028 3.411 0.030 + 1108TIP3 H239553 -1.893 3.454 -0.023 + 1108TIP3 OH239554 -1.647 3.731 0.627 + 1108TIP3 H139555 -1.715 3.773 0.680 + 1108TIP3 H239556 -1.572 3.737 0.689 + 1108TIP3 OH239557 -1.649 4.361 -0.157 + 1108TIP3 H139558 -1.666 4.304 -0.234 + 1108TIP3 H239559 -1.572 4.325 -0.112 + 1108TIP3 OH239560 -0.844 4.266 0.678 + 1108TIP3 H139561 -0.819 4.312 0.596 + 1108TIP3 H239562 -0.939 4.256 0.660 + 1108TIP3 OH239563 -1.176 3.615 -0.412 + 1108TIP3 H139564 -1.275 3.614 -0.416 + 1108TIP3 H239565 -1.158 3.689 -0.350 + 1108TIP3 OH239566 -1.109 3.798 -0.203 + 1108TIP3 H139567 -1.020 3.782 -0.166 + 1108TIP3 H239568 -1.097 3.885 -0.247 + 1108TIP3 OH239569 -2.007 4.245 0.403 + 1108TIP3 H139570 -1.980 4.239 0.308 + 1108TIP3 H239571 -2.076 4.179 0.413 + 1108TIP3 OH239572 -2.340 4.073 0.929 + 1108TIP3 H139573 -2.343 4.056 1.025 + 1108TIP3 H239574 -2.421 4.031 0.896 + 1108TIP3 OH239575 -1.657 4.052 1.116 + 1108TIP3 H139576 -1.691 4.025 1.029 + 1108TIP3 H239577 -1.563 4.027 1.110 + 1109TIP3 OH239578 -0.650 3.798 -0.232 + 1109TIP3 H139579 -0.705 3.779 -0.311 + 1109TIP3 H239580 -0.637 3.893 -0.247 + 1109TIP3 OH239581 -1.103 4.178 0.548 + 1109TIP3 H139582 -1.192 4.185 0.512 + 1109TIP3 H239583 -1.053 4.136 0.476 + 1109TIP3 OH239584 -2.248 4.094 -0.427 + 1109TIP3 H139585 -2.188 4.155 -0.381 + 1109TIP3 H239586 -2.333 4.113 -0.383 + 1109TIP3 OH239587 -2.221 3.563 0.880 + 1109TIP3 H139588 -2.311 3.590 0.856 + 1109TIP3 H239589 -2.237 3.477 0.923 + 1109TIP3 OH239590 -2.072 -4.388 -0.241 + 1109TIP3 H139591 -2.162 -4.352 -0.230 + 1109TIP3 H239592 -2.024 -4.308 -0.268 + 1109TIP3 OH239593 -1.333 3.550 0.734 + 1109TIP3 H139594 -1.268 3.579 0.801 + 1109TIP3 H239595 -1.376 3.473 0.777 + 1109TIP3 OH239596 -1.263 3.495 -0.138 + 1109TIP3 H139597 -1.244 3.544 -0.219 + 1109TIP3 H239598 -1.213 3.543 -0.071 + 1109TIP3 OH239599 -1.520 3.692 -0.045 + 1109TIP3 H139600 -1.443 3.750 -0.030 + 1109TIP3 H239601 -1.550 3.675 0.047 + 1109TIP3 OH239602 -1.484 3.792 0.870 + 1109TIP3 H139603 -1.480 3.837 0.955 + 1109TIP3 H239604 -1.436 3.710 0.889 + 1109TIP3 OH239605 -1.457 3.397 0.052 + 1109TIP3 H139606 -1.481 3.467 0.115 + 1109TIP3 H239607 -1.386 3.441 -0.000 + 1110TIP3 OH239608 -1.888 3.495 -0.296 + 1110TIP3 H139609 -1.887 3.571 -0.235 + 1110TIP3 H239610 -1.806 3.449 -0.268 + 1110TIP3 OH239611 -0.855 3.585 0.961 + 1110TIP3 H139612 -0.951 3.595 0.946 + 1110TIP3 H239613 -0.830 3.562 0.870 + 1110TIP3 OH239614 -1.004 3.966 0.355 + 1110TIP3 H139615 -1.088 3.921 0.338 + 1110TIP3 H239616 -0.956 3.900 0.409 + 1110TIP3 OH239617 -2.236 3.800 -0.474 + 1110TIP3 H139618 -2.221 3.895 -0.459 + 1110TIP3 H239619 -2.319 3.801 -0.524 + 1110TIP3 OH239620 -2.142 3.306 0.401 + 1110TIP3 H139621 -2.160 3.303 0.305 + 1110TIP3 H239622 -2.175 3.220 0.431 + 1110TIP3 OH239623 -1.694 4.329 1.156 + 1110TIP3 H139624 -1.694 4.341 1.060 + 1110TIP3 H239625 -1.666 4.235 1.163 + 1110TIP3 OH239626 -1.099 -4.376 0.933 + 1110TIP3 H139627 -1.021 -4.331 0.899 + 1110TIP3 H239628 -1.168 -4.312 0.913 + 1110TIP3 OH239629 -1.781 4.160 -0.319 + 1110TIP3 H139630 -1.839 4.115 -0.258 + 1110TIP3 H239631 -1.762 4.091 -0.385 + 1110TIP3 OH239632 -1.849 3.926 0.896 + 1110TIP3 H139633 -1.912 3.990 0.933 + 1110TIP3 H239634 -1.789 3.984 0.845 + 1110TIP3 OH239635 -1.693 3.957 -0.487 + 1110TIP3 H139636 -1.696 3.971 -0.584 + 1110TIP3 H239637 -1.597 3.956 -0.471 + 1111TIP3 OH239638 -1.331 4.216 1.274 + 1111TIP3 H139639 -1.245 4.194 1.236 + 1111TIP3 H239640 -1.367 4.130 1.298 + 1111TIP3 OH239641 -0.762 4.189 -0.565 + 1111TIP3 H139642 -0.771 4.185 -0.662 + 1111TIP3 H239643 -0.760 4.285 -0.546 + 1111TIP3 OH239644 -1.804 3.663 1.030 + 1111TIP3 H139645 -1.797 3.597 0.959 + 1111TIP3 H239646 -1.827 3.743 0.980 + 1111TIP3 OH239647 -1.773 3.513 0.773 + 1111TIP3 H139648 -1.723 3.559 0.703 + 1111TIP3 H239649 -1.864 3.510 0.739 + 1111TIP3 OH239650 -1.623 4.068 0.797 + 1111TIP3 H139651 -1.533 4.059 0.759 + 1111TIP3 H239652 -1.648 4.157 0.771 + 1111TIP3 OH239653 -1.157 3.849 1.293 + 1111TIP3 H139654 -1.138 3.755 1.305 + 1111TIP3 H239655 -1.067 3.886 1.288 + 1111TIP3 OH239656 -1.062 4.137 1.128 + 1111TIP3 H139657 -1.085 4.209 1.065 + 1111TIP3 H239658 -0.972 4.117 1.099 + 1111TIP3 OH239659 -1.967 3.859 1.203 + 1111TIP3 H139660 -2.045 3.802 1.206 + 1111TIP3 H239661 -1.900 3.802 1.164 + 1111TIP3 OH239662 -1.701 3.245 0.813 + 1111TIP3 H139663 -1.722 3.339 0.797 + 1111TIP3 H239664 -1.772 3.199 0.764 + 1111TIP3 OH239665 -1.572 3.702 1.187 + 1111TIP3 H139666 -1.606 3.681 1.276 + 1111TIP3 H239667 -1.652 3.681 1.134 + 1112TIP3 OH239668 -1.319 3.607 1.075 + 1112TIP3 H139669 -1.408 3.612 1.117 + 1112TIP3 H239670 -1.274 3.542 1.132 + 1112TIP3 OH239671 -1.133 3.454 1.248 + 1112TIP3 H139672 -1.150 3.359 1.262 + 1112TIP3 H239673 -1.153 3.494 1.334 + 1112TIP3 OH239674 -2.122 3.595 1.197 + 1112TIP3 H139675 -2.126 3.526 1.129 + 1112TIP3 H239676 -2.142 3.544 1.278 + 1112TIP3 OH239677 -1.698 3.182 1.094 + 1112TIP3 H139678 -1.639 3.105 1.092 + 1112TIP3 H239679 -1.708 3.197 0.998 + 1112TIP3 OH239680 -1.621 3.379 1.278 + 1112TIP3 H139681 -1.646 3.317 1.207 + 1112TIP3 H239682 -1.692 3.445 1.276 + 1112TIP3 OH239683 -0.684 4.359 -0.126 + 1112TIP3 H139684 -0.588 4.365 -0.139 + 1112TIP3 H239685 -0.696 4.276 -0.078 + 1112TIP3 OH239686 -0.645 4.130 0.038 + 1112TIP3 H139687 -0.723 4.088 0.079 + 1112TIP3 H239688 -0.589 4.152 0.115 + 1112TIP3 OH239689 -0.627 4.094 -0.309 + 1112TIP3 H139690 -0.690 4.116 -0.380 + 1112TIP3 H239691 -0.641 4.168 -0.248 + 1112TIP3 OH239692 -0.800 3.842 -0.475 + 1112TIP3 H139693 -0.780 3.907 -0.545 + 1112TIP3 H239694 -0.824 3.762 -0.525 + 1112TIP3 OH239695 -0.872 3.966 0.113 + 1112TIP3 H139696 -0.873 3.869 0.100 + 1112TIP3 H239697 -0.908 3.973 0.204 + 1113TIP3 OH239698 -2.385 4.167 0.501 + 1113TIP3 H139699 -2.369 4.197 0.411 + 1113TIP3 H239700 -2.300 4.182 0.545 + 1113TIP3 OH239701 -0.785 4.160 1.033 + 1113TIP3 H139702 -0.713 4.101 1.061 + 1113TIP3 H239703 -0.742 4.244 1.011 + 1113TIP3 OH239704 -0.644 3.965 1.153 + 1113TIP3 H139705 -0.725 3.913 1.134 + 1113TIP3 H239706 -0.576 3.896 1.156 + 1113TIP3 OH239707 -0.854 3.578 -0.558 + 1113TIP3 H139708 -0.797 3.529 -0.495 + 1113TIP3 H239709 -0.935 3.524 -0.562 + 1113TIP3 OH239710 -0.873 3.706 -0.059 + 1113TIP3 H139711 -0.848 3.611 -0.055 + 1113TIP3 H239712 -0.793 3.742 -0.101 + 1113TIP3 OH239713 -0.852 3.768 0.481 + 1113TIP3 H139714 -0.754 3.779 0.479 + 1113TIP3 H239715 -0.866 3.771 0.578 + 1113TIP3 OH239716 -0.834 3.837 0.765 + 1113TIP3 H139717 -0.920 3.875 0.789 + 1113TIP3 H239718 -0.783 3.917 0.741 + 1113TIP3 OH239719 -2.389 3.713 1.129 + 1113TIP3 H139720 -2.294 3.694 1.135 + 1113TIP3 H239721 -2.428 3.625 1.141 + 1113TIP3 OH239722 -0.578 3.254 1.294 + 1113TIP3 H139723 -0.537 3.184 1.239 + 1113TIP3 H239724 -0.575 3.330 1.234 + 1113TIP3 OH239725 -0.827 3.427 -0.063 + 1113TIP3 H139726 -0.815 3.393 0.028 + 1113TIP3 H239727 -0.906 3.378 -0.092 + 1114TIP3 OH239728 -2.292 3.561 0.414 + 1114TIP3 H139729 -2.255 3.471 0.421 + 1114TIP3 H239730 -2.225 3.613 0.461 + 1114TIP3 OH239731 -2.455 3.816 0.519 + 1114TIP3 H139732 -2.398 3.812 0.441 + 1114TIP3 H239733 -2.425 3.897 0.562 + 1114TIP3 OH239734 -0.640 3.458 1.117 + 1114TIP3 H139735 -0.729 3.499 1.122 + 1114TIP3 H239736 -0.652 3.402 1.038 + 1114TIP3 OH239737 -0.631 3.476 -0.397 + 1114TIP3 H139738 -0.599 3.395 -0.440 + 1114TIP3 H239739 -0.549 3.527 -0.389 + 1114TIP3 OH239740 -2.405 3.450 -0.076 + 1114TIP3 H139741 -2.500 3.453 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0.791 + 1117TIP3 H239820 1.262 3.656 0.914 + 1117TIP3 OH239821 -0.147 3.485 0.683 + 1117TIP3 H139822 -0.189 3.534 0.610 + 1117TIP3 H239823 -0.213 3.498 0.754 + 1117TIP3 OH239824 0.126 4.266 0.656 + 1117TIP3 H139825 0.042 4.314 0.664 + 1117TIP3 H239826 0.187 4.341 0.667 + 1117TIP3 OH239827 0.940 3.547 0.301 + 1117TIP3 H139828 0.902 3.486 0.366 + 1117TIP3 H239829 0.992 3.606 0.358 + 1117TIP3 OH239830 -0.188 3.689 0.476 + 1117TIP3 H139831 -0.124 3.746 0.524 + 1117TIP3 H239832 -0.130 3.652 0.406 + 1117TIP3 OH239833 0.953 3.463 0.687 + 1117TIP3 H139834 0.876 3.501 0.641 + 1117TIP3 H239835 1.025 3.480 0.623 + 1117TIP3 OH239836 0.266 3.234 0.392 + 1117TIP3 H139837 0.244 3.139 0.386 + 1117TIP3 H239838 0.184 3.272 0.429 + 1117TIP3 OH239839 0.466 4.148 -0.117 + 1117TIP3 H139840 0.402 4.198 -0.172 + 1117TIP3 H239841 0.542 4.147 -0.177 + 1117TIP3 OH239842 0.505 3.941 -0.413 + 1117TIP3 H139843 0.578 3.981 -0.362 + 1117TIP3 H239844 0.554 3.893 -0.481 + 1117TIP3 OH239845 1.216 4.055 0.689 + 1117TIP3 H139846 1.152 4.128 0.704 + 1117TIP3 H239847 1.268 4.094 0.616 + 1118TIP3 OH239848 0.818 4.156 -0.013 + 1118TIP3 H139849 0.739 4.141 0.040 + 1118TIP3 H239850 0.884 4.097 0.029 + 1118TIP3 OH239851 0.808 3.981 0.859 + 1118TIP3 H139852 0.812 4.057 0.919 + 1118TIP3 H239853 0.752 4.018 0.789 + 1118TIP3 OH239854 -0.027 4.200 0.159 + 1118TIP3 H139855 -0.042 4.175 0.066 + 1118TIP3 H239856 0.059 4.157 0.177 + 1118TIP3 OH239857 0.043 4.065 0.500 + 1118TIP3 H139858 0.100 4.075 0.421 + 1118TIP3 H239859 0.072 4.141 0.555 + 1118TIP3 OH239860 0.722 4.074 -0.265 + 1118TIP3 H139861 0.781 4.106 -0.195 + 1118TIP3 H239862 0.762 4.120 -0.344 + 1118TIP3 OH239863 -0.173 4.147 0.886 + 1118TIP3 H139864 -0.161 4.210 0.961 + 1118TIP3 H239865 -0.270 4.141 0.884 + 1118TIP3 OH239866 1.066 3.247 -0.328 + 1118TIP3 H139867 0.979 3.256 -0.285 + 1118TIP3 H239868 1.101 3.337 -0.322 + 1118TIP3 OH239869 -0.126 4.090 -0.088 + 1118TIP3 H139870 -0.142 4.168 -0.146 + 1118TIP3 H239871 -0.186 4.024 -0.124 + 1118TIP3 OH239872 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H239925 0.322 3.571 0.301 + 1120TIP3 OH239926 -0.263 3.717 0.082 + 1120TIP3 H139927 -0.344 3.743 0.035 + 1120TIP3 H239928 -0.234 3.637 0.034 + 1120TIP3 OH239929 0.100 3.752 -0.149 + 1120TIP3 H139930 0.197 3.758 -0.146 + 1120TIP3 H239931 0.076 3.809 -0.224 + 1120TIP3 OH239932 0.719 3.508 0.516 + 1120TIP3 H139933 0.655 3.508 0.590 + 1120TIP3 H239934 0.662 3.473 0.445 + 1120TIP3 OH239935 -0.054 3.877 -0.372 + 1120TIP3 H139936 -0.111 3.845 -0.444 + 1120TIP3 H239937 0.027 3.898 -0.421 + 1121TIP3 OH239938 -0.162 4.316 1.094 + 1121TIP3 H139939 -0.106 4.365 1.158 + 1121TIP3 H239940 -0.243 4.304 1.147 + 1121TIP3 OH239941 0.386 3.855 0.399 + 1121TIP3 H139942 0.453 3.805 0.351 + 1121TIP3 H239943 0.365 3.795 0.473 + 1121TIP3 OH239944 -0.091 3.487 0.016 + 1121TIP3 H139945 -0.145 3.407 0.028 + 1121TIP3 H239946 -0.010 3.450 -0.024 + 1121TIP3 OH239947 0.281 3.698 0.617 + 1121TIP3 H139948 0.200 3.752 0.624 + 1121TIP3 H239949 0.330 3.720 0.699 + 1121TIP3 OH239950 0.278 -4.331 -0.206 + 1121TIP3 H139951 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4.094 -0.428 + 1122TIP3 H139978 -0.304 4.155 -0.381 + 1122TIP3 H239979 -0.448 4.112 -0.383 + 1122TIP3 OH239980 -0.336 3.566 0.883 + 1122TIP3 H139981 -0.427 3.589 0.855 + 1122TIP3 H239982 -0.350 3.477 0.922 + 1122TIP3 OH239983 -0.185 -4.387 -0.241 + 1122TIP3 H139984 -0.277 -4.353 -0.230 + 1122TIP3 H239985 -0.141 -4.306 -0.271 + 1122TIP3 OH239986 0.560 3.549 0.736 + 1122TIP3 H139987 0.623 3.576 0.805 + 1122TIP3 H239988 0.512 3.474 0.778 + 1122TIP3 OH239989 0.624 3.494 -0.138 + 1122TIP3 H139990 0.643 3.545 -0.218 + 1122TIP3 H239991 0.672 3.543 -0.070 + 1122TIP3 OH239992 0.367 3.693 -0.043 + 1122TIP3 H139993 0.444 3.750 -0.028 + 1122TIP3 H239994 0.336 3.675 0.048 + 1122TIP3 OH239995 0.407 3.792 0.874 + 1122TIP3 H139996 0.411 3.839 0.958 + 1122TIP3 H239997 0.454 3.710 0.895 + 1123TIP3 OH239998 0.425 3.394 0.050 + 1123TIP3 H139999 0.407 3.463 0.117 + 1123TIP3 H240000 0.498 3.435 -0.001 + 1123TIP3 OH240001 -0.002 3.494 -0.297 + 1123TIP3 H140002 -0.000 3.570 -0.236 + 1123TIP3 H240003 0.079 3.446 -0.270 + 1123TIP3 OH240004 1.031 3.585 0.961 + 1123TIP3 H140005 0.935 3.596 0.946 + 1123TIP3 H240006 1.056 3.562 0.870 + 1123TIP3 OH240007 0.882 3.967 0.357 + 1123TIP3 H140008 0.800 3.919 0.336 + 1123TIP3 H240009 0.932 3.901 0.409 + 1123TIP3 OH240010 -0.350 3.800 -0.475 + 1123TIP3 H140011 -0.335 3.895 -0.459 + 1123TIP3 H240012 -0.434 3.800 -0.522 + 1123TIP3 OH240013 -0.256 3.303 0.399 + 1123TIP3 H140014 -0.275 3.299 0.303 + 1123TIP3 H240015 -0.289 3.217 0.430 + 1123TIP3 OH240016 -0.406 4.306 1.207 + 1123TIP3 H140017 -0.427 4.211 1.208 + 1123TIP3 H240018 -0.486 4.349 1.179 + 1123TIP3 OH240019 0.185 4.329 1.158 + 1123TIP3 H140020 0.186 4.345 1.062 + 1123TIP3 H240021 0.219 4.237 1.163 + 1123TIP3 OH240022 0.786 -4.376 0.933 + 1123TIP3 H140023 0.866 -4.333 0.900 + 1123TIP3 H240024 0.719 -4.309 0.915 + 1123TIP3 OH240025 -0.348 4.024 1.178 + 1123TIP3 H140026 -0.271 3.966 1.171 + 1123TIP3 H240027 -0.347 4.045 1.273 + 1124TIP3 OH240028 0.109 4.161 -0.303 + 1124TIP3 H140029 0.040 4.115 -0.255 + 1124TIP3 H240030 0.127 4.100 -0.377 + 1124TIP3 OH240031 0.025 3.933 0.919 + 1124TIP3 H140032 -0.033 4.010 0.935 + 1124TIP3 H240033 0.087 3.969 0.854 + 1124TIP3 OH240034 0.191 3.957 -0.488 + 1124TIP3 H140035 0.190 3.972 -0.584 + 1124TIP3 H240036 0.287 3.959 -0.470 + 1124TIP3 OH240037 0.554 4.215 1.275 + 1124TIP3 H140038 0.640 4.196 1.237 + 1124TIP3 H240039 0.519 4.128 1.295 + 1124TIP3 OH240040 1.125 4.189 -0.567 + 1124TIP3 H140041 1.113 4.187 -0.663 + 1124TIP3 H240042 1.124 4.285 -0.545 + 1124TIP3 OH240043 0.082 3.663 1.030 + 1124TIP3 H140044 0.087 3.597 0.958 + 1124TIP3 H240045 0.060 3.744 0.980 + 1124TIP3 OH240046 0.114 3.511 0.775 + 1124TIP3 H140047 0.165 3.562 0.709 + 1124TIP3 H240048 0.023 3.513 0.738 + 1124TIP3 OH240049 0.264 4.066 0.806 + 1124TIP3 H140050 0.348 4.053 0.760 + 1124TIP3 H240051 0.230 4.148 0.766 + 1124TIP3 OH240052 0.729 3.849 1.294 + 1124TIP3 H140053 0.749 3.755 1.303 + 1124TIP3 H240054 0.818 3.887 1.287 + 1124TIP3 OH240055 0.823 4.136 1.128 + 1124TIP3 H140056 0.800 4.208 1.064 + 1124TIP3 H240057 0.914 4.118 1.101 + 1125TIP3 OH240058 -0.104 3.851 1.209 + 1125TIP3 H140059 -0.154 3.767 1.208 + 1125TIP3 H240060 -0.021 3.824 1.165 + 1125TIP3 OH240061 0.186 3.244 0.810 + 1125TIP3 H140062 0.168 3.339 0.794 + 1125TIP3 H240063 0.117 3.201 0.756 + 1125TIP3 OH240064 0.313 3.702 1.188 + 1125TIP3 H140065 0.279 3.680 1.276 + 1125TIP3 H240066 0.234 3.682 1.134 + 1125TIP3 OH240067 0.567 3.608 1.076 + 1125TIP3 H140068 0.478 3.611 1.117 + 1125TIP3 H240069 0.613 3.543 1.132 + 1125TIP3 OH240070 0.751 3.455 1.247 + 1125TIP3 H140071 0.737 3.359 1.262 + 1125TIP3 H240072 0.733 3.493 1.335 + 1125TIP3 OH240073 -0.231 3.594 1.193 + 1125TIP3 H140074 -0.240 3.524 1.126 + 1125TIP3 H240075 -0.254 3.546 1.275 + 1125TIP3 OH240076 0.171 3.192 1.092 + 1125TIP3 H140077 0.230 3.115 1.097 + 1125TIP3 H240078 0.168 3.207 0.995 + 1125TIP3 OH240079 0.265 3.379 1.277 + 1125TIP3 H140080 0.236 3.319 1.205 + 1125TIP3 H240081 0.195 3.446 1.278 + 1125TIP3 OH240082 1.206 4.366 -0.118 + 1125TIP3 H140083 1.299 4.361 -0.143 + 1125TIP3 H240084 1.186 4.278 -0.082 + 1125TIP3 OH240085 1.241 4.128 0.037 + 1125TIP3 H140086 1.161 4.089 0.079 + 1125TIP3 H240087 1.297 4.151 0.114 + 1126TIP3 OH240088 1.258 4.093 -0.309 + 1126TIP3 H140089 1.195 4.117 -0.380 + 1126TIP3 H240090 1.246 4.167 -0.248 + 1126TIP3 OH240091 1.086 3.843 -0.475 + 1126TIP3 H140092 1.105 3.907 -0.545 + 1126TIP3 H240093 1.062 3.763 -0.525 + 1126TIP3 OH240094 1.005 3.967 0.109 + 1126TIP3 H140095 1.011 3.870 0.098 + 1126TIP3 H240096 0.976 3.974 0.203 + 1126TIP3 OH240097 -0.501 4.186 0.511 + 1126TIP3 H140098 -0.491 4.203 0.416 + 1126TIP3 H240099 -0.410 4.161 0.537 + 1126TIP3 OH240100 1.099 4.161 1.037 + 1126TIP3 H140101 1.171 4.101 1.061 + 1126TIP3 H240102 1.143 4.244 1.010 + 1126TIP3 OH240103 1.242 3.965 1.152 + 1126TIP3 H140104 1.161 3.912 1.134 + 1126TIP3 H240105 1.310 3.896 1.156 + 1126TIP3 OH240106 1.031 3.578 -0.557 + 1126TIP3 H140107 1.089 3.529 -0.496 + 1126TIP3 H240108 0.951 3.524 -0.562 + 1126TIP3 OH240109 1.013 3.706 -0.059 + 1126TIP3 H140110 1.038 3.611 -0.054 + 1126TIP3 H240111 1.094 3.742 -0.101 + 1126TIP3 OH240112 1.035 3.768 0.482 + 1126TIP3 H140113 1.132 3.779 0.481 + 1126TIP3 H240114 1.020 3.770 0.578 + 1126TIP3 OH240115 1.052 3.837 0.765 + 1126TIP3 H140116 0.966 3.875 0.789 + 1126TIP3 H240117 1.103 3.918 0.741 + 1127TIP3 OH240118 -0.501 3.716 1.135 + 1127TIP3 H140119 -0.407 3.690 1.134 + 1127TIP3 H240120 -0.545 3.630 1.139 + 1127TIP3 OH240121 1.307 3.253 1.294 + 1127TIP3 H140122 1.348 3.183 1.239 + 1127TIP3 H240123 1.310 3.330 1.234 + 1127TIP3 OH240124 1.059 3.427 -0.064 + 1127TIP3 H140125 1.070 3.394 0.027 + 1127TIP3 H240126 0.979 3.378 -0.092 + 1127TIP3 OH240127 -0.423 3.547 0.412 + 1127TIP3 H140128 -0.378 3.461 0.419 + 1127TIP3 H240129 -0.354 3.607 0.447 + 1127TIP3 OH240130 -0.568 3.815 0.518 + 1127TIP3 H140131 -0.509 3.812 0.441 + 1127TIP3 H240132 -0.535 3.894 0.563 + 1127TIP3 OH240133 1.245 3.458 1.117 + 1127TIP3 H140134 1.157 3.499 1.123 + 1127TIP3 H240135 1.233 3.402 1.038 + 1127TIP3 OH240136 1.255 3.475 -0.397 + 1127TIP3 H140137 1.286 3.395 -0.442 + 1127TIP3 H240138 1.336 3.527 -0.389 + 1127TIP3 OH240139 -0.519 3.448 -0.078 + 1127TIP3 H140140 -0.614 3.452 -0.098 + 1127TIP3 H240141 -0.479 3.508 -0.143 + 1127TIP3 OH240142 -0.514 3.339 0.739 + 1127TIP3 H140143 -0.586 3.309 0.796 + 1127TIP3 H240144 -0.564 3.387 0.670 + 1127TIP3 OH240145 1.132 3.280 0.916 + 1127TIP3 H140146 1.051 3.299 0.865 + 1127TIP3 H240147 1.154 3.190 0.883 + 1128TIP3 OH240148 0.473 3.431 0.361 + 1128TIP3 H140149 0.405 3.362 0.377 + 1128TIP3 H240150 0.535 3.383 0.302 + 1128TIP3 OH240151 0.970 3.234 0.410 + 1128TIP3 H140152 1.046 3.277 0.367 + 1128TIP3 H240153 0.896 3.260 0.353 + 1128TIP3 OH240154 1.177 3.343 0.195 + 1128TIP3 H140155 1.248 3.300 0.144 + 1128TIP3 H240156 1.211 3.434 0.204 + 1128TIP3 OH240157 -0.299 3.295 0.118 + 1128TIP3 H140158 -0.383 3.283 0.070 + 1128TIP3 H240159 -0.258 3.207 0.104 + 1128TIP3 OH240160 -0.412 3.252 -0.296 + 1128TIP3 H140161 -0.358 3.317 -0.345 + 1128TIP3 H240162 -0.449 3.305 -0.225 + 1128TIP3 OH240163 0.156 3.285 0.105 + 1128TIP3 H140164 0.249 3.311 0.091 + 1128TIP3 H240165 0.153 3.272 0.200 + 1128TIP3 OH240166 0.715 3.288 0.246 + 1128TIP3 H140167 0.743 3.270 0.156 + 1128TIP3 H240168 0.677 3.202 0.272 + 1128TIP3 OH240169 0.826 3.288 -0.154 + 1128TIP3 H140170 0.744 3.338 -0.169 + 1128TIP3 H240171 0.792 3.198 -0.139 + 1128TIP3 OH240172 -0.238 3.434 -0.451 + 1128TIP3 H140173 -0.177 3.376 -0.501 + 1128TIP3 H240174 -0.179 3.466 -0.380 + 1128TIP3 OH240175 0.271 3.451 -0.190 + 1128TIP3 H140176 0.306 3.392 -0.120 + 1128TIP3 H240177 0.292 3.537 -0.151 + 1129TIP3 OH240178 -0.311 3.325 1.072 + 1129TIP3 H140179 -0.351 3.243 1.106 + 1129TIP3 H240180 -0.218 3.312 1.097 + 1129TIP3 OH240181 -0.072 3.264 1.245 + 1129TIP3 H140182 0.010 3.229 1.204 + 1129TIP3 H240183 -0.107 3.184 1.287 + 1129TIP3 OH240184 0.740 3.175 1.262 + 1129TIP3 H140185 0.744 3.132 1.349 + 1129TIP3 H240186 0.834 3.171 1.235 + 1129TIP3 OH240187 2.498 4.203 0.126 + 1129TIP3 H140188 2.468 4.295 0.126 + 1129TIP3 H240189 2.424 4.160 0.080 + 1129TIP3 OH240190 2.377 4.133 0.454 + 1129TIP3 H140191 2.382 4.079 0.535 + 1129TIP3 H240192 2.354 4.068 0.387 + 1129TIP3 OH240193 1.623 4.082 0.615 + 1129TIP3 H140194 1.621 4.007 0.677 + 1129TIP3 H240195 1.697 4.133 0.651 + 1129TIP3 OH240196 1.393 3.885 0.007 + 1129TIP3 H140197 1.350 3.972 0.014 + 1129TIP3 H240198 1.324 3.832 -0.034 + 1129TIP3 OH240199 1.487 4.135 0.194 + 1129TIP3 H140200 1.486 4.055 0.250 + 1129TIP3 H240201 1.567 4.120 0.143 + 1129TIP3 OH240202 3.098 3.522 0.572 + 1129TIP3 H140203 3.122 3.585 0.642 + 1129TIP3 H240204 3.158 3.550 0.501 + 1129TIP3 OH240205 2.561 3.804 0.560 + 1129TIP3 H140206 2.575 3.707 0.564 + 1129TIP3 H240207 2.552 3.818 0.465 + 1130TIP3 OH240208 1.859 3.605 0.267 + 1130TIP3 H140209 1.872 3.691 0.222 + 1130TIP3 H240210 1.823 3.553 0.192 + 1130TIP3 OH240211 2.643 3.622 0.098 + 1130TIP3 H140212 2.702 3.580 0.165 + 1130TIP3 H240213 2.709 3.667 0.043 + 1130TIP3 OH240214 1.524 3.877 0.318 + 1130TIP3 H140215 1.589 3.831 0.374 + 1130TIP3 H240216 1.535 3.829 0.234 + 1130TIP3 OH240217 2.068 4.018 0.266 + 1130TIP3 H140218 2.135 3.960 0.305 + 1130TIP3 H240219 2.013 3.954 0.216 + 1130TIP3 OH240220 3.171 3.661 0.821 + 1130TIP3 H140221 3.113 3.732 0.790 + 1130TIP3 H240222 3.146 3.656 0.914 + 1130TIP3 OH240223 1.737 3.484 0.683 + 1130TIP3 H140224 1.697 3.535 0.611 + 1130TIP3 H240225 1.672 3.498 0.754 + 1130TIP3 OH240226 2.010 4.266 0.660 + 1130TIP3 H140227 1.929 4.319 0.667 + 1130TIP3 H240228 2.075 4.337 0.653 + 1130TIP3 OH240229 2.826 3.546 0.302 + 1130TIP3 H140230 2.786 3.488 0.369 + 1130TIP3 H240231 2.878 3.607 0.357 + 1130TIP3 OH240232 1.698 3.689 0.477 + 1130TIP3 H140233 1.762 3.746 0.524 + 1130TIP3 H240234 1.755 3.653 0.406 + 1130TIP3 OH240235 2.839 3.461 0.686 + 1130TIP3 H140236 2.762 3.501 0.641 + 1130TIP3 H240237 2.911 3.481 0.624 + 1131TIP3 OH240238 2.151 3.232 0.390 + 1131TIP3 H140239 2.129 3.138 0.387 + 1131TIP3 H240240 2.069 3.271 0.428 + 1131TIP3 OH240241 2.349 4.144 -0.134 + 1131TIP3 H140242 2.284 4.178 -0.198 + 1131TIP3 H240243 2.427 4.134 -0.192 + 1131TIP3 OH240244 2.390 3.942 -0.416 + 1131TIP3 H140245 2.463 3.979 -0.363 + 1131TIP3 H240246 2.439 3.892 -0.483 + 1131TIP3 OH240247 3.102 4.056 0.691 + 1131TIP3 H140248 3.036 4.128 0.703 + 1131TIP3 H240249 3.153 4.094 0.616 + 1131TIP3 OH240250 2.721 4.141 -0.033 + 1131TIP3 H140251 2.655 4.162 0.036 + 1131TIP3 H240252 2.787 4.090 0.017 + 1131TIP3 OH240253 2.694 3.981 0.859 + 1131TIP3 H140254 2.697 4.058 0.917 + 1131TIP3 H240255 2.638 4.017 0.788 + 1131TIP3 OH240256 1.872 4.205 0.162 + 1131TIP3 H140257 1.853 4.181 0.069 + 1131TIP3 H240258 1.953 4.154 0.179 + 1131TIP3 OH240259 1.925 4.069 0.500 + 1131TIP3 H140260 1.984 4.074 0.422 + 1131TIP3 H240261 1.959 4.142 0.556 + 1131TIP3 OH240262 2.601 4.075 -0.269 + 1131TIP3 H140263 2.659 4.101 -0.194 + 1131TIP3 H240264 2.648 4.119 -0.345 + 1131TIP3 OH240265 1.713 4.148 0.887 + 1131TIP3 H140266 1.724 4.211 0.961 + 1131TIP3 H240267 1.616 4.139 0.886 + 1132TIP3 OH240268 2.951 3.247 -0.328 + 1132TIP3 H140269 2.865 3.258 -0.283 + 1132TIP3 H240270 2.988 3.337 -0.323 + 1132TIP3 OH240271 1.760 4.089 -0.088 + 1132TIP3 H140272 1.745 4.167 -0.146 + 1132TIP3 H240273 1.698 4.024 -0.125 + 1132TIP3 OH240274 1.353 4.308 0.789 + 1132TIP3 H140275 1.360 4.293 0.693 + 1132TIP3 H240276 1.390 4.225 0.825 + 1132TIP3 OH240277 2.893 3.838 1.093 + 1132TIP3 H140278 2.842 3.876 1.020 + 1132TIP3 H240279 2.898 3.744 1.066 + 1132TIP3 OH240280 1.909 3.347 0.483 + 1132TIP3 H140281 1.827 3.343 0.431 + 1132TIP3 H240282 1.889 3.422 0.541 + 1132TIP3 OH240283 2.346 3.305 0.846 + 1132TIP3 H140284 2.399 3.254 0.910 + 1132TIP3 H240285 2.256 3.272 0.860 + 1132TIP3 OH240286 2.664 3.685 0.900 + 1132TIP3 H140287 2.601 3.670 0.973 + 1132TIP3 H240288 2.654 3.781 0.882 + 1132TIP3 OH240289 2.740 4.177 -0.476 + 1132TIP3 H140290 2.735 4.158 -0.571 + 1132TIP3 H240291 2.829 4.215 -0.469 + 1132TIP3 OH240292 2.326 3.558 -0.427 + 1132TIP3 H140293 2.277 3.544 -0.345 + 1132TIP3 H240294 2.286 3.490 -0.484 + 1132TIP3 OH240295 1.895 3.824 0.626 + 1132TIP3 H140296 1.835 3.838 0.701 + 1132TIP3 H240297 1.904 3.914 0.588 + 1133TIP3 OH240298 1.890 3.834 0.111 + 1133TIP3 H140299 1.794 3.826 0.094 + 1133TIP3 H240300 1.924 3.816 0.021 + 1133TIP3 OH240301 2.450 3.899 -0.009 + 1133TIP3 H140302 2.404 3.975 -0.049 + 1133TIP3 H240303 2.518 3.879 -0.076 + 1133TIP3 OH240304 2.370 3.921 1.133 + 1133TIP3 H140305 2.319 3.843 1.165 + 1133TIP3 H240306 2.458 3.904 1.170 + 1133TIP3 OH240307 2.533 3.830 0.266 + 1133TIP3 H140308 2.506 3.885 0.190 + 1133TIP3 H240309 2.559 3.749 0.218 + 1133TIP3 OH240310 1.634 3.841 0.803 + 1133TIP3 H140311 1.655 3.878 0.889 + 1133TIP3 H240312 1.598 3.754 0.827 + 1133TIP3 OH240313 1.970 3.603 -0.536 + 1133TIP3 H140314 1.934 3.567 -0.453 + 1133TIP3 H240315 1.891 3.616 -0.590 + 1133TIP3 OH240316 1.314 3.591 0.171 + 1133TIP3 H140317 1.375 3.588 0.247 + 1133TIP3 H240318 1.365 3.552 0.099 + 1133TIP3 OH240319 1.473 3.634 -0.258 + 1133TIP3 H140320 1.527 3.682 -0.324 + 1133TIP3 H240321 1.403 3.699 -0.240 + 1133TIP3 OH240322 2.432 3.997 0.710 + 1133TIP3 H140323 2.486 3.930 0.662 + 1133TIP3 H240324 2.405 3.945 0.787 + 1133TIP3 OH240325 2.166 3.592 0.214 + 1133TIP3 H140326 2.071 3.591 0.237 + 1133TIP3 H240327 2.207 3.576 0.301 + 1134TIP3 OH240328 1.622 3.716 0.083 + 1134TIP3 H140329 1.541 3.744 0.035 + 1134TIP3 H240330 1.651 3.638 0.034 + 1134TIP3 OH240331 1.987 3.751 -0.150 + 1134TIP3 H140332 2.083 3.759 -0.146 + 1134TIP3 H240333 1.962 3.810 -0.224 + 1134TIP3 OH240334 2.605 3.507 0.516 + 1134TIP3 H140335 2.541 3.508 0.591 + 1134TIP3 H240336 2.547 3.474 0.445 + 1134TIP3 OH240337 1.830 3.876 -0.372 + 1134TIP3 H140338 1.774 3.844 -0.445 + 1134TIP3 H240339 1.912 3.897 -0.420 + 1134TIP3 OH240340 1.724 4.316 1.094 + 1134TIP3 H140341 1.780 4.364 1.158 + 1134TIP3 H240342 1.643 4.304 1.148 + 1134TIP3 OH240343 2.266 3.848 0.395 + 1134TIP3 H140344 2.343 3.809 0.352 + 1134TIP3 H240345 2.253 3.789 0.472 + 1134TIP3 OH240346 1.799 3.489 0.015 + 1134TIP3 H140347 1.743 3.411 0.028 + 1134TIP3 H240348 1.877 3.452 -0.027 + 1134TIP3 OH240349 2.165 3.693 0.621 + 1134TIP3 H140350 2.088 3.753 0.622 + 1134TIP3 H240351 2.215 3.721 0.700 + 1134TIP3 OH240352 2.130 4.365 -0.160 + 1134TIP3 H140353 2.099 4.302 -0.227 + 1134TIP3 H240354 2.193 4.317 -0.106 + 1134TIP3 OH240355 2.926 4.266 0.678 + 1134TIP3 H140356 2.951 4.312 0.596 + 1134TIP3 H240357 2.831 4.256 0.659 + 1135TIP3 OH240358 2.595 3.615 -0.411 + 1135TIP3 H140359 2.497 3.614 -0.416 + 1135TIP3 H240360 2.614 3.689 -0.350 + 1135TIP3 OH240361 2.663 3.798 -0.204 + 1135TIP3 H140362 2.751 3.781 -0.166 + 1135TIP3 H240363 2.675 3.884 -0.247 + 1135TIP3 OH240364 1.719 4.247 0.380 + 1135TIP3 H140365 1.779 4.239 0.303 + 1135TIP3 H240366 1.733 4.162 0.424 + 1135TIP3 OH240367 1.427 4.080 0.915 + 1135TIP3 H140368 1.436 4.043 1.005 + 1135TIP3 H240369 1.352 4.030 0.878 + 1135TIP3 OH240370 2.115 4.049 1.120 + 1135TIP3 H140371 2.081 4.028 1.031 + 1135TIP3 H240372 2.209 4.028 1.110 + 1135TIP3 OH240373 3.120 3.798 -0.230 + 1135TIP3 H140374 3.067 3.777 -0.310 + 1135TIP3 H240375 3.134 3.893 -0.247 + 1135TIP3 OH240376 2.668 4.181 0.546 + 1135TIP3 H140377 2.577 4.182 0.513 + 1135TIP3 H240378 2.716 4.134 0.475 + 1135TIP3 OH240379 1.523 4.095 -0.429 + 1135TIP3 H140380 1.582 4.155 -0.381 + 1135TIP3 H240381 1.438 4.112 -0.383 + 1135TIP3 OH240382 1.549 3.565 0.882 + 1135TIP3 H140383 1.459 3.590 0.856 + 1135TIP3 H240384 1.535 3.477 0.923 + 1135TIP3 OH240385 1.699 -4.387 -0.244 + 1135TIP3 H140386 1.609 -4.352 -0.229 + 1135TIP3 H240387 1.746 -4.306 -0.268 + 1136TIP3 OH240388 2.447 3.549 0.736 + 1136TIP3 H140389 2.508 3.576 0.805 + 1136TIP3 H240390 2.398 3.475 0.777 + 1136TIP3 OH240391 2.509 3.493 -0.138 + 1136TIP3 H140392 2.528 3.544 -0.218 + 1136TIP3 H240393 2.557 3.543 -0.070 + 1136TIP3 OH240394 2.253 3.692 -0.044 + 1136TIP3 H140395 2.329 3.751 -0.029 + 1136TIP3 H240396 2.223 3.676 0.048 + 1136TIP3 OH240397 2.292 3.791 0.874 + 1136TIP3 H140398 2.296 3.840 0.957 + 1136TIP3 H240399 2.340 3.711 0.896 + 1136TIP3 OH240400 2.310 3.393 0.051 + 1136TIP3 H140401 2.289 3.463 0.115 + 1136TIP3 H240402 2.383 3.434 0.000 + 1136TIP3 OH240403 1.883 3.494 -0.297 + 1136TIP3 H140404 1.886 3.571 -0.237 + 1136TIP3 H240405 1.965 3.447 -0.270 + 1136TIP3 OH240406 2.917 3.584 0.961 + 1136TIP3 H140407 2.821 3.597 0.946 + 1136TIP3 H240408 2.942 3.562 0.870 + 1136TIP3 OH240409 2.769 3.967 0.356 + 1136TIP3 H140410 2.685 3.923 0.337 + 1136TIP3 H240411 2.816 3.899 0.409 + 1136TIP3 OH240412 1.536 3.800 -0.475 + 1136TIP3 H140413 1.551 3.895 -0.459 + 1136TIP3 H240414 1.452 3.801 -0.522 + 1136TIP3 OH240415 1.633 3.303 0.400 + 1136TIP3 H140416 1.613 3.302 0.304 + 1136TIP3 H240417 1.595 3.218 0.430 + 1137TIP3 OH240418 1.479 4.307 1.206 + 1137TIP3 H140419 1.458 4.212 1.210 + 1137TIP3 H240420 1.398 4.350 1.179 + 1137TIP3 OH240421 2.070 4.329 1.160 + 1137TIP3 H140422 2.071 4.346 1.063 + 1137TIP3 H240423 2.105 4.237 1.163 + 1137TIP3 OH240424 2.672 -4.376 0.934 + 1137TIP3 H140425 2.751 -4.332 0.899 + 1137TIP3 H240426 2.603 -4.311 0.913 + 1137TIP3 OH240427 1.537 4.024 1.178 + 1137TIP3 H140428 1.615 3.966 1.171 + 1137TIP3 H240429 1.539 4.045 1.273 + 1137TIP3 OH240430 1.995 4.161 -0.314 + 1137TIP3 H140431 1.930 4.119 -0.257 + 1137TIP3 H240432 2.010 4.092 -0.382 + 1137TIP3 OH240433 1.911 3.933 0.918 + 1137TIP3 H140434 1.853 4.010 0.935 + 1137TIP3 H240435 1.973 3.970 0.853 + 1137TIP3 OH240436 2.078 3.957 -0.487 + 1137TIP3 H140437 2.076 3.971 -0.584 + 1137TIP3 H240438 2.174 3.956 -0.470 + 1137TIP3 OH240439 2.440 4.216 1.273 + 1137TIP3 H140440 2.526 4.194 1.236 + 1137TIP3 H240441 2.404 4.130 1.297 + 1137TIP3 OH240442 3.007 4.189 -0.565 + 1137TIP3 H140443 3.003 4.181 -0.661 + 1137TIP3 H240444 3.012 4.285 -0.549 + 1137TIP3 OH240445 1.967 3.664 1.029 + 1137TIP3 H140446 1.973 3.598 0.958 + 1137TIP3 H240447 1.946 3.745 0.980 + 1138TIP3 OH240448 2.000 3.509 0.773 + 1138TIP3 H140449 2.052 3.563 0.711 + 1138TIP3 H240450 1.909 3.515 0.738 + 1138TIP3 OH240451 2.150 4.066 0.805 + 1138TIP3 H140452 2.234 4.055 0.758 + 1138TIP3 H240453 2.115 4.148 0.765 + 1138TIP3 OH240454 2.614 3.849 1.293 + 1138TIP3 H140455 2.634 3.755 1.305 + 1138TIP3 H240456 2.703 3.887 1.287 + 1138TIP3 OH240457 2.709 4.137 1.129 + 1138TIP3 H140458 2.685 4.208 1.065 + 1138TIP3 H240459 2.800 4.118 1.099 + 1138TIP3 OH240460 1.781 3.851 1.208 + 1138TIP3 H140461 1.731 3.767 1.208 + 1138TIP3 H240462 1.864 3.825 1.165 + 1138TIP3 OH240463 2.072 3.243 0.809 + 1138TIP3 H140464 2.056 3.338 0.793 + 1138TIP3 H240465 2.000 3.203 0.756 + 1138TIP3 OH240466 2.200 3.701 1.188 + 1138TIP3 H140467 2.164 3.681 1.276 + 1138TIP3 H240468 2.120 3.682 1.134 + 1138TIP3 OH240469 2.451 3.607 1.075 + 1138TIP3 H140470 2.363 3.612 1.117 + 1138TIP3 H240471 2.497 3.543 1.133 + 1138TIP3 OH240472 2.639 3.454 1.248 + 1138TIP3 H140473 2.621 3.359 1.263 + 1138TIP3 H240474 2.618 3.494 1.334 + 1138TIP3 OH240475 1.654 3.594 1.193 + 1138TIP3 H140476 1.646 3.524 1.126 + 1138TIP3 H240477 1.631 3.546 1.275 + 1139TIP3 OH240478 2.056 3.192 1.091 + 1139TIP3 H140479 2.115 3.115 1.097 + 1139TIP3 H240480 2.054 3.207 0.995 + 1139TIP3 OH240481 2.150 3.379 1.277 + 1139TIP3 H140482 2.119 3.319 1.205 + 1139TIP3 H240483 2.082 3.447 1.279 + 1139TIP3 OH240484 3.089 4.361 -0.127 + 1139TIP3 H140485 3.184 4.362 -0.141 + 1139TIP3 H240486 3.073 4.279 -0.079 + 1139TIP3 OH240487 3.125 4.134 0.039 + 1139TIP3 H140488 3.049 4.088 0.079 + 1139TIP3 H240489 3.184 4.150 0.115 + 1139TIP3 OH240490 3.139 4.091 -0.305 + 1139TIP3 H140491 3.080 4.115 -0.379 + 1139TIP3 H240492 3.130 4.168 -0.248 + 1139TIP3 OH240493 2.970 3.844 -0.476 + 1139TIP3 H140494 2.992 3.906 -0.547 + 1139TIP3 H240495 2.947 3.762 -0.524 + 1139TIP3 OH240496 2.899 3.966 0.113 + 1139TIP3 H140497 2.898 3.870 0.099 + 1139TIP3 H240498 2.864 3.973 0.204 + 1139TIP3 OH240499 1.386 4.188 0.511 + 1139TIP3 H140500 1.396 4.203 0.416 + 1139TIP3 H240501 1.477 4.160 0.536 + 1139TIP3 OH240502 2.985 4.161 1.036 + 1139TIP3 H140503 3.058 4.101 1.062 + 1139TIP3 H240504 3.029 4.244 1.010 + 1139TIP3 OH240505 3.128 3.965 1.151 + 1139TIP3 H140506 3.047 3.913 1.133 + 1139TIP3 H240507 3.196 3.895 1.155 + 1140TIP3 OH240508 2.915 3.580 -0.554 + 1140TIP3 H140509 2.976 3.529 -0.498 + 1140TIP3 H240510 2.837 3.523 -0.562 + 1140TIP3 OH240511 2.898 3.706 -0.060 + 1140TIP3 H140512 2.923 3.611 -0.055 + 1140TIP3 H240513 2.978 3.743 -0.101 + 1140TIP3 OH240514 2.920 3.766 0.482 + 1140TIP3 H140515 3.017 3.779 0.480 + 1140TIP3 H240516 2.905 3.771 0.578 + 1140TIP3 OH240517 2.938 3.837 0.766 + 1140TIP3 H140518 2.851 3.875 0.789 + 1140TIP3 H240519 2.988 3.918 0.741 + 1140TIP3 OH240520 1.385 3.716 1.133 + 1140TIP3 H140521 1.478 3.690 1.135 + 1140TIP3 H240522 1.341 3.629 1.139 + 1140TIP3 OH240523 3.194 3.253 1.294 + 1140TIP3 H140524 3.234 3.184 1.239 + 1140TIP3 H240525 3.196 3.330 1.234 + 1140TIP3 OH240526 2.944 3.427 -0.064 + 1140TIP3 H140527 2.957 3.395 0.027 + 1140TIP3 H240528 2.864 3.378 -0.091 + 1140TIP3 OH240529 1.463 3.547 0.412 + 1140TIP3 H140530 1.509 3.462 0.420 + 1140TIP3 H240531 1.531 3.608 0.446 + 1140TIP3 OH240532 1.317 3.815 0.518 + 1140TIP3 H140533 1.377 3.812 0.441 + 1140TIP3 H240534 1.350 3.893 0.564 + 1140TIP3 OH240535 3.131 3.458 1.118 + 1140TIP3 H140536 3.043 3.500 1.122 + 1140TIP3 H240537 3.119 3.403 1.039 + 1141TIP3 OH240538 3.142 3.475 -0.396 + 1141TIP3 H140539 3.173 3.396 -0.443 + 1141TIP3 H240540 3.223 3.530 -0.393 + 1141TIP3 OH240541 1.367 3.448 -0.079 + 1141TIP3 H140542 1.272 3.453 -0.099 + 1141TIP3 H240543 1.407 3.509 -0.144 + 1141TIP3 OH240544 1.371 3.337 0.737 + 1141TIP3 H140545 1.301 3.309 0.797 + 1141TIP3 H240546 1.321 3.389 0.671 + 1141TIP3 OH240547 3.017 3.280 0.916 + 1141TIP3 H140548 2.937 3.301 0.865 + 1141TIP3 H240549 3.039 3.191 0.883 + 1141TIP3 OH240550 2.360 3.428 0.365 + 1141TIP3 H140551 2.290 3.361 0.375 + 1141TIP3 H240552 2.420 3.384 0.302 + 1141TIP3 OH240553 2.855 3.232 0.409 + 1141TIP3 H140554 2.931 3.276 0.368 + 1141TIP3 H240555 2.781 3.263 0.353 + 1141TIP3 OH240556 3.062 3.342 0.195 + 1141TIP3 H140557 3.134 3.300 0.144 + 1141TIP3 H240558 3.095 3.434 0.204 + 1141TIP3 OH240559 1.594 3.302 0.119 + 1141TIP3 H140560 1.508 3.290 0.074 + 1141TIP3 H240561 1.635 3.215 0.103 + 1141TIP3 OH240562 1.477 3.250 -0.294 + 1141TIP3 H140563 1.528 3.316 -0.345 + 1141TIP3 H240564 1.436 3.305 -0.225 + 1141TIP3 OH240565 2.043 3.272 0.102 + 1141TIP3 H140566 2.131 3.310 0.090 + 1141TIP3 H240567 2.038 3.268 0.198 + 1142TIP3 OH240568 2.601 3.288 0.246 + 1142TIP3 H140569 2.629 3.274 0.154 + 1142TIP3 H240570 2.564 3.202 0.270 + 1142TIP3 OH240571 2.712 3.288 -0.152 + 1142TIP3 H140572 2.630 3.339 -0.169 + 1142TIP3 H240573 2.677 3.197 -0.145 + 1142TIP3 OH240574 1.647 3.432 -0.450 + 1142TIP3 H140575 1.708 3.376 -0.502 + 1142TIP3 H240576 1.707 3.465 -0.381 + 1142TIP3 OH240577 2.156 3.450 -0.188 + 1142TIP3 H140578 2.194 3.394 -0.118 + 1142TIP3 H240579 2.177 3.538 -0.153 + 1142TIP3 OH240580 1.575 3.324 1.071 + 1142TIP3 H140581 1.535 3.243 1.106 + 1142TIP3 H240582 1.667 3.312 1.098 + 1142TIP3 OH240583 1.813 3.263 1.244 + 1142TIP3 H140584 1.895 3.228 1.204 + 1142TIP3 H240585 1.778 3.184 1.288 + 1142TIP3 OH240586 2.626 3.174 1.261 + 1142TIP3 H140587 2.629 3.133 1.349 + 1142TIP3 H240588 2.720 3.171 1.235 + 1142TIP3 OH240589 4.199 4.097 0.478 + 1142TIP3 H140590 4.280 4.132 0.518 + 1142TIP3 H240591 4.225 4.086 0.386 + 1142TIP3 OH240592 3.507 4.083 0.615 + 1142TIP3 H140593 3.507 4.007 0.677 + 1142TIP3 H240594 3.584 4.132 0.647 + 1142TIP3 OH240595 3.277 3.885 0.010 + 1142TIP3 H140596 3.234 3.972 0.012 + 1142TIP3 H240597 3.211 3.832 -0.036 + 1143TIP3 OH240598 3.374 4.136 0.195 + 1143TIP3 H140599 3.372 4.054 0.249 + 1143TIP3 H240600 3.451 4.118 0.140 + 1143TIP3 OH240601 3.746 3.607 0.268 + 1143TIP3 H140602 3.758 3.692 0.221 + 1143TIP3 H240603 3.711 3.553 0.193 + 1143TIP3 OH240604 3.410 3.877 0.318 + 1143TIP3 H140605 3.474 3.830 0.373 + 1143TIP3 H240606 3.420 3.830 0.233 + 1143TIP3 OH240607 3.953 4.015 0.268 + 1143TIP3 H140608 4.026 3.959 0.301 + 1143TIP3 H240609 3.901 3.950 0.218 + 1143TIP3 OH240610 3.624 3.484 0.683 + 1143TIP3 H140611 3.584 3.533 0.610 + 1143TIP3 H240612 3.557 3.499 0.753 + 1143TIP3 OH240613 3.894 4.263 0.667 + 1143TIP3 H140614 3.814 4.318 0.666 + 1143TIP3 H240615 3.962 4.331 0.655 + 1143TIP3 OH240616 3.584 3.688 0.477 + 1143TIP3 H140617 3.649 3.746 0.522 + 1143TIP3 H240618 3.641 3.653 0.405 + 1143TIP3 OH240619 4.043 3.231 0.398 + 1143TIP3 H140620 4.015 3.138 0.395 + 1143TIP3 H240621 3.963 3.274 0.434 + 1143TIP3 OH240622 4.263 4.123 -0.137 + 1143TIP3 H140623 4.194 4.185 -0.166 + 1143TIP3 H240624 4.329 4.138 -0.204 + 1143TIP3 OH240625 4.274 3.931 -0.400 + 1143TIP3 H140626 4.359 3.973 -0.384 + 1143TIP3 H240627 4.272 3.913 -0.494 + 1144TIP3 OH240628 3.755 4.203 0.161 + 1144TIP3 H140629 3.737 4.177 0.069 + 1144TIP3 H240630 3.837 4.153 0.180 + 1144TIP3 OH240631 3.810 4.069 0.501 + 1144TIP3 H140632 3.872 4.069 0.424 + 1144TIP3 H240633 3.847 4.141 0.557 + 1144TIP3 OH240634 3.599 4.145 0.888 + 1144TIP3 H140635 3.610 4.210 0.962 + 1144TIP3 H240636 3.502 4.139 0.885 + 1144TIP3 OH240637 3.643 4.092 -0.086 + 1144TIP3 H140638 3.635 4.166 -0.150 + 1144TIP3 H240639 3.596 4.022 -0.131 + 1144TIP3 OH240640 3.244 4.309 0.789 + 1144TIP3 H140641 3.244 4.292 0.694 + 1144TIP3 H240642 3.276 4.224 0.825 + 1144TIP3 OH240643 3.797 3.347 0.482 + 1144TIP3 H140644 3.716 3.340 0.429 + 1144TIP3 H240645 3.774 3.422 0.539 + 1144TIP3 OH240646 4.233 3.283 0.909 + 1144TIP3 H140647 4.244 3.211 0.971 + 1144TIP3 H240648 4.141 3.267 0.877 + 1144TIP3 OH240649 4.240 3.555 -0.418 + 1144TIP3 H140650 4.168 3.553 -0.353 + 1144TIP3 H240651 4.202 3.496 -0.486 + 1144TIP3 OH240652 3.781 3.825 0.627 + 1144TIP3 H140653 3.716 3.839 0.698 + 1144TIP3 H240654 3.789 3.915 0.588 + 1144TIP3 OH240655 3.776 3.832 0.108 + 1144TIP3 H140656 3.680 3.826 0.093 + 1144TIP3 H240657 3.808 3.822 0.016 + 1145TIP3 OH240658 4.282 3.870 0.030 + 1145TIP3 H140659 4.260 3.962 0.006 + 1145TIP3 H240660 4.315 3.835 -0.052 + 1145TIP3 OH240661 4.256 3.923 1.177 + 1145TIP3 H140662 4.196 3.845 1.169 + 1145TIP3 H240663 4.340 3.879 1.155 + 1145TIP3 OH240664 3.522 3.841 0.803 + 1145TIP3 H140665 3.538 3.879 0.890 + 1145TIP3 H240666 3.484 3.754 0.826 + 1145TIP3 OH240667 3.869 3.573 -0.540 + 1145TIP3 H140668 3.816 3.555 -0.460 + 1145TIP3 H240669 3.812 3.638 -0.585 + 1145TIP3 OH240670 3.198 3.588 0.173 + 1145TIP3 H140671 3.261 3.588 0.247 + 1145TIP3 H240672 3.249 3.554 0.098 + 1145TIP3 OH240673 3.363 3.635 -0.250 + 1145TIP3 H140674 3.411 3.677 -0.325 + 1145TIP3 H240675 3.290 3.698 -0.241 + 1145TIP3 OH240676 4.351 3.969 0.749 + 1145TIP3 H140677 4.380 3.904 0.682 + 1145TIP3 H240678 4.270 3.925 0.781 + 1145TIP3 OH240679 4.049 3.576 0.219 + 1145TIP3 H140680 3.954 3.585 0.239 + 1145TIP3 H240681 4.088 3.589 0.307 + 1145TIP3 OH240682 3.505 3.715 0.084 + 1145TIP3 H140683 3.428 3.744 0.033 + 1145TIP3 H240684 3.538 3.638 0.034 + 1145TIP3 OH240685 3.861 3.762 -0.168 + 1145TIP3 H140686 3.957 3.772 -0.162 + 1145TIP3 H240687 3.838 3.817 -0.246 + 1146TIP3 OH240688 3.610 4.317 1.094 + 1146TIP3 H140689 3.666 4.365 1.157 + 1146TIP3 H240690 3.529 4.304 1.148 + 1146TIP3 OH240691 4.144 3.824 0.356 + 1146TIP3 H140692 4.217 3.782 0.309 + 1146TIP3 H240693 4.165 3.803 0.449 + 1146TIP3 OH240694 3.685 3.489 0.020 + 1146TIP3 H140695 3.627 3.412 0.027 + 1146TIP3 H240696 3.757 3.455 -0.035 + 1146TIP3 OH240697 4.050 3.685 0.623 + 1146TIP3 H140698 3.979 3.749 0.611 + 1146TIP3 H240699 4.102 3.725 0.694 + 1146TIP3 OH240700 4.076 4.349 -0.169 + 1146TIP3 H140701 4.010 4.299 -0.223 + 1146TIP3 H240702 4.053 4.323 -0.079 + 1146TIP3 OH240703 3.609 4.251 0.383 + 1146TIP3 H140704 3.666 4.241 0.303 + 1146TIP3 H240705 3.617 4.164 0.423 + 1146TIP3 OH240706 3.312 4.079 0.915 + 1146TIP3 H140707 3.319 4.042 1.005 + 1146TIP3 H240708 3.237 4.031 0.877 + 1146TIP3 OH240709 4.001 4.047 1.124 + 1146TIP3 H140710 3.966 4.023 1.037 + 1146TIP3 H240711 4.096 4.035 1.112 + 1146TIP3 OH240712 3.396 4.106 -0.439 + 1146TIP3 H140713 3.472 4.137 -0.386 + 1146TIP3 H240714 3.322 4.119 -0.378 + 1146TIP3 OH240715 3.435 3.566 0.884 + 1146TIP3 H140716 3.344 3.590 0.855 + 1146TIP3 H240717 3.420 3.477 0.921 + 1147TIP3 OH240718 3.589 -4.383 -0.242 + 1147TIP3 H140719 3.496 -4.355 -0.231 + 1147TIP3 H240720 3.629 -4.300 -0.271 + 1147TIP3 OH240721 4.334 3.592 0.793 + 1147TIP3 H140722 4.384 3.514 0.818 + 1147TIP3 H240723 4.275 3.555 0.725 + 1147TIP3 OH240724 4.119 3.667 -0.043 + 1147TIP3 H140725 4.179 3.740 -0.017 + 1147TIP3 H240726 4.082 3.648 0.045 + 1147TIP3 OH240727 4.167 3.788 0.874 + 1147TIP3 H140728 4.188 3.833 0.956 + 1147TIP3 H240729 4.233 3.716 0.871 + 1147TIP3 OH240730 4.196 3.388 0.078 + 1147TIP3 H140731 4.166 3.469 0.126 + 1147TIP3 H240732 4.270 3.423 0.025 + 1147TIP3 OH240733 3.763 3.493 -0.291 + 1147TIP3 H140734 3.769 3.579 -0.244 + 1147TIP3 H240735 3.850 3.453 -0.274 + 1147TIP3 OH240736 3.389 3.784 -0.478 + 1147TIP3 H140737 3.453 3.858 -0.475 + 1147TIP3 H240738 3.308 3.827 -0.507 + 1147TIP3 OH240739 3.516 3.304 0.401 + 1147TIP3 H140740 3.499 3.303 0.304 + 1147TIP3 H240741 3.482 3.218 0.430 + 1147TIP3 OH240742 3.366 4.306 1.206 + 1147TIP3 H140743 3.344 4.211 1.208 + 1147TIP3 H240744 3.285 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H240771 3.750 3.825 1.164 + 1148TIP3 OH240772 3.971 3.248 0.811 + 1148TIP3 H140773 3.947 3.341 0.792 + 1148TIP3 H240774 3.906 3.201 0.755 + 1148TIP3 OH240775 4.104 3.692 1.183 + 1148TIP3 H140776 4.065 3.672 1.269 + 1148TIP3 H240777 4.029 3.671 1.124 + 1149TIP3 OH240778 3.540 3.594 1.192 + 1149TIP3 H140779 3.531 3.525 1.125 + 1149TIP3 H240780 3.516 3.546 1.274 + 1149TIP3 OH240781 3.945 3.194 1.092 + 1149TIP3 H140782 4.005 3.118 1.096 + 1149TIP3 H240783 3.941 3.210 0.996 + 1149TIP3 OH240784 4.035 3.373 1.288 + 1149TIP3 H140785 4.008 3.319 1.211 + 1149TIP3 H240786 3.973 3.448 1.282 + 1149TIP3 OH240787 3.272 4.188 0.511 + 1149TIP3 H140788 3.281 4.202 0.416 + 1149TIP3 H240789 3.362 4.160 0.536 + 1149TIP3 OH240790 3.271 3.716 1.136 + 1149TIP3 H140791 3.364 3.689 1.133 + 1149TIP3 H240792 3.226 3.630 1.139 + 1149TIP3 OH240793 3.348 3.547 0.414 + 1149TIP3 H140794 3.395 3.462 0.419 + 1149TIP3 H240795 3.418 3.607 0.446 + 1149TIP3 OH240796 3.203 3.815 0.519 + 1149TIP3 H140797 3.261 3.811 0.442 + 1149TIP3 H240798 3.236 3.894 0.563 + 1149TIP3 OH240799 3.253 3.448 -0.078 + 1149TIP3 H140800 3.158 3.454 -0.100 + 1149TIP3 H240801 3.294 3.509 -0.142 + 1149TIP3 OH240802 3.257 3.338 0.738 + 1149TIP3 H140803 3.185 3.310 0.796 + 1149TIP3 H240804 3.208 3.389 0.671 + 1149TIP3 OH240805 4.268 3.393 0.367 + 1149TIP3 H140806 4.182 3.348 0.378 + 1149TIP3 H240807 4.293 3.363 0.280 + 1150TIP3 OH240808 3.479 3.300 0.121 + 1150TIP3 H140809 3.394 3.289 0.074 + 1150TIP3 H240810 3.522 3.214 0.103 + 1150TIP3 OH240811 3.365 3.249 -0.293 + 1150TIP3 H140812 3.415 3.314 -0.347 + 1150TIP3 H240813 3.322 3.306 -0.228 + 1150TIP3 OH240814 3.935 3.281 0.107 + 1150TIP3 H140815 4.027 3.313 0.100 + 1150TIP3 H240816 3.927 3.273 0.203 + 1150TIP3 OH240817 3.528 3.428 -0.448 + 1150TIP3 H140818 3.591 3.385 -0.509 + 1150TIP3 H240819 3.589 3.469 -0.384 + 1150TIP3 OH240820 4.067 3.447 -0.194 + 1150TIP3 H140821 4.062 3.388 -0.118 + 1150TIP3 H240822 4.063 3.534 -0.151 + 1150TIP3 OH240823 3.460 3.325 1.072 + 1150TIP3 H140824 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2.381 + 1153TIP3 OH240901 -2.808 -4.110 2.591 + 1153TIP3 H140902 -2.888 -4.078 2.547 + 1153TIP3 H240903 -2.741 -4.097 2.521 + 1153TIP3 OH240904 -3.496 4.382 2.298 + 1153TIP3 H140905 -3.501 4.286 2.303 + 1153TIP3 H240906 -3.586 4.412 2.323 + 1153TIP3 OH240907 -3.020 -2.774 2.078 + 1153TIP3 H140908 -2.972 -2.853 2.045 + 1153TIP3 H240909 -2.953 -2.704 2.063 + 1153TIP3 OH240910 -2.877 -2.987 1.939 + 1153TIP3 H140911 -2.925 -3.033 1.868 + 1153TIP3 H240912 -2.882 -3.052 2.011 + 1153TIP3 OH240913 -2.723 -3.104 2.785 + 1153TIP3 H140914 -2.732 -3.170 2.714 + 1153TIP3 H240915 -2.708 -3.022 2.736 + 1153TIP3 OH240916 -3.296 -3.414 1.756 + 1153TIP3 H140917 -3.362 -3.354 1.717 + 1153TIP3 H240918 -3.224 -3.410 1.691 + 1153TIP3 OH240919 -3.267 -3.596 1.462 + 1153TIP3 H140920 -3.197 -3.565 1.522 + 1153TIP3 H240921 -3.215 -3.653 1.403 + 1153TIP3 OH240922 -2.546 -3.488 2.580 + 1153TIP3 H140923 -2.618 -3.422 2.588 + 1153TIP3 H240924 -2.498 -3.454 2.502 + 1153TIP3 OH240925 -2.944 -3.414 1.864 + 1153TIP3 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1155TIP3 H140977 -3.372 -2.838 2.872 + 1155TIP3 H240978 -3.469 -2.949 2.838 + 1155TIP3 OH240979 -3.352 -2.537 1.814 + 1155TIP3 H140980 -3.348 -2.530 1.717 + 1155TIP3 H240981 -3.342 -2.446 1.844 + 1155TIP3 OH240982 -3.978 -2.624 1.978 + 1155TIP3 H140983 -3.954 -2.666 2.063 + 1155TIP3 H240984 -4.055 -2.678 1.955 + 1155TIP3 OH240985 -3.019 -2.595 1.533 + 1155TIP3 H140986 -2.961 -2.660 1.488 + 1155TIP3 H240987 -3.023 -2.635 1.623 + 1156TIP3 OH240988 -3.080 -2.653 1.814 + 1156TIP3 H140989 -3.176 -2.641 1.827 + 1156TIP3 H240990 -3.063 -2.726 1.876 + 1156TIP3 OH240991 -2.764 -3.708 2.977 + 1156TIP3 H140992 -2.813 -3.669 2.904 + 1156TIP3 H240993 -2.756 -3.801 2.948 + 1156TIP3 OH240994 -4.072 -3.040 2.796 + 1156TIP3 H140995 -4.042 -3.099 2.867 + 1156TIP3 H240996 -4.147 -3.090 2.756 + 1156TIP3 OH240997 -3.753 -4.221 2.383 + 1156TIP3 H140998 -3.839 -4.230 2.341 + 1156TIP3 H240999 -3.764 -4.135 2.427 + 1156TIP3 OH241000 -3.290 -4.261 2.741 + 1156TIP3 H141001 -3.271 -4.310 2.822 + 1156TIP3 H241002 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2.692 + 1157TIP3 H141028 -3.996 -3.664 2.778 + 1157TIP3 H241029 -4.052 -3.789 2.715 + 1157TIP3 OH241030 -3.689 -3.940 1.351 + 1157TIP3 H141031 -3.724 -3.979 1.434 + 1157TIP3 H241032 -3.769 -3.927 1.298 + 1157TIP3 OH241033 -4.325 -3.942 2.057 + 1157TIP3 H141034 -4.305 -3.969 2.149 + 1157TIP3 H241035 -4.288 -4.014 2.005 + 1157TIP3 OH241036 -4.214 -3.882 1.645 + 1157TIP3 H141037 -4.152 -3.861 1.572 + 1157TIP3 H241038 -4.298 -3.863 1.602 + 1157TIP3 OH241039 -3.211 -3.543 2.599 + 1157TIP3 H141040 -3.168 -3.616 2.548 + 1157TIP3 H241041 -3.244 -3.591 2.676 + 1157TIP3 OH241042 -3.490 -3.940 2.098 + 1157TIP3 H141043 -3.583 -3.960 2.117 + 1157TIP3 H241044 -3.446 -3.972 2.178 + 1157TIP3 OH241045 -4.038 -3.824 1.965 + 1157TIP3 H141046 -4.122 -3.819 1.917 + 1157TIP3 H241047 -4.000 -3.907 1.929 + 1158TIP3 OH241048 -3.672 -3.791 1.737 + 1158TIP3 H141049 -3.575 -3.785 1.741 + 1158TIP3 H241050 -3.696 -3.731 1.665 + 1158TIP3 OH241051 -3.056 -4.033 2.402 + 1158TIP3 H141052 -3.120 -4.035 2.476 + 1158TIP3 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1159TIP3 H241104 -2.524 -3.650 1.639 + 1159TIP3 OH241105 -2.489 -3.140 2.933 + 1159TIP3 H141106 -2.583 -3.119 2.914 + 1159TIP3 H241107 -2.456 -3.158 2.843 + 1160TIP3 OH241108 -2.715 -2.884 1.663 + 1160TIP3 H141109 -2.734 -2.963 1.715 + 1160TIP3 H241110 -2.661 -2.918 1.590 + 1160TIP3 OH241111 -2.990 -3.350 2.401 + 1160TIP3 H141112 -3.083 -3.366 2.376 + 1160TIP3 H241113 -2.946 -3.422 2.352 + 1160TIP3 OH241114 -3.727 -2.941 2.007 + 1160TIP3 H141115 -3.685 -2.855 1.992 + 1160TIP3 H241116 -3.819 -2.924 1.980 + 1160TIP3 OH241117 -4.155 -3.447 1.475 + 1160TIP3 H141118 -4.081 -3.395 1.514 + 1160TIP3 H241119 -4.228 -3.387 1.492 + 1160TIP3 OH241120 -3.543 -3.173 1.968 + 1160TIP3 H141121 -3.573 -3.082 1.982 + 1160TIP3 H241122 -3.614 -3.223 2.009 + 1160TIP3 OH241123 -3.526 -2.746 2.603 + 1160TIP3 H141124 -3.470 -2.673 2.572 + 1160TIP3 H241125 -3.463 -2.798 2.655 + 1160TIP3 OH241126 -3.681 -2.652 1.927 + 1160TIP3 H141127 -3.777 -2.638 1.933 + 1160TIP3 H241128 -3.646 -2.564 1.949 + 1160TIP3 OH241129 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1.642 + 1161TIP3 H241155 -3.647 -2.894 1.613 + 1161TIP3 OH241156 -3.987 -3.244 1.612 + 1161TIP3 H141157 -4.057 -3.203 1.670 + 1161TIP3 H241158 -3.937 -3.164 1.590 + 1161TIP3 OH241159 -3.217 -4.006 2.632 + 1161TIP3 H141160 -3.151 -3.981 2.698 + 1161TIP3 H241161 -3.251 -4.091 2.665 + 1161TIP3 OH241162 -3.139 -4.056 1.745 + 1161TIP3 H141163 -3.128 -3.998 1.668 + 1161TIP3 H241164 -3.099 -4.002 1.816 + 1161TIP3 OH241165 -3.365 -2.821 1.643 + 1161TIP3 H141166 -3.447 -2.773 1.659 + 1161TIP3 H241167 -3.329 -2.776 1.565 + 1162TIP3 OH241168 -3.403 -3.851 1.844 + 1162TIP3 H141169 -3.329 -3.789 1.858 + 1162TIP3 H241170 -3.432 -3.867 1.937 + 1162TIP3 OH241171 -3.370 -3.761 2.757 + 1162TIP3 H141172 -3.360 -3.710 2.839 + 1162TIP3 H241173 -3.313 -3.837 2.773 + 1162TIP3 OH241174 -3.331 -4.174 1.943 + 1162TIP3 H141175 -3.364 -4.099 1.996 + 1162TIP3 H241176 -3.275 -4.128 1.878 + 1162TIP3 OH241177 -3.645 -2.715 1.642 + 1162TIP3 H141178 -3.652 -2.634 1.588 + 1162TIP3 H241179 -3.657 -2.680 1.732 + 1162TIP3 OH241180 -3.776 -4.050 1.597 + 1162TIP3 H141181 -3.771 -3.967 1.647 + 1162TIP3 H241182 -3.688 -4.087 1.618 + 1162TIP3 OH241183 -2.731 -3.963 2.839 + 1162TIP3 H141184 -2.828 -3.952 2.829 + 1162TIP3 H241185 -2.710 -3.989 2.748 + 1162TIP3 OH241186 -2.890 -3.573 2.250 + 1162TIP3 H141187 -2.971 -3.619 2.221 + 1162TIP3 H241188 -2.841 -3.645 2.295 + 1162TIP3 OH241189 -3.931 -2.957 1.495 + 1162TIP3 H141190 -3.854 -2.915 1.537 + 1162TIP3 H241191 -3.886 -3.014 1.431 + 1162TIP3 OH241192 -4.118 -3.749 1.415 + 1162TIP3 H141193 -4.106 -3.654 1.430 + 1162TIP3 H241194 -4.191 -3.753 1.353 + 1162TIP3 OH241195 -2.789 -2.688 2.389 + 1162TIP3 H141196 -2.805 -2.607 2.336 + 1162TIP3 H241197 -2.695 -2.675 2.412 + 1163TIP3 OH241198 -4.075 -4.237 2.307 + 1163TIP3 H141199 -4.060 -4.257 2.214 + 1163TIP3 H241200 -4.112 -4.321 2.338 + 1163TIP3 OH241201 -4.134 -2.876 1.914 + 1163TIP3 H141202 -4.227 -2.848 1.918 + 1163TIP3 H241203 -4.106 -2.841 1.829 + 1163TIP3 OH241204 -4.214 -2.604 3.032 + 1163TIP3 H141205 -4.152 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1164TIP3 OH241231 -3.001 -3.254 2.814 + 1164TIP3 H141232 -2.922 -3.201 2.793 + 1164TIP3 H241233 -3.071 -3.186 2.810 + 1164TIP3 OH241234 -4.135 -3.530 3.073 + 1164TIP3 H141235 -4.054 -3.584 3.062 + 1164TIP3 H241236 -4.124 -3.500 3.165 + 1164TIP3 OH241237 -3.674 -3.384 1.575 + 1164TIP3 H141238 -3.734 -3.436 1.632 + 1164TIP3 H241239 -3.642 -3.452 1.513 + 1164TIP3 OH241240 -3.750 -3.608 2.802 + 1164TIP3 H141241 -3.805 -3.529 2.818 + 1164TIP3 H241242 -3.685 -3.574 2.739 + 1164TIP3 OH241243 -3.576 -3.583 1.401 + 1164TIP3 H141244 -3.579 -3.574 1.304 + 1164TIP3 H241245 -3.480 -3.588 1.418 + 1164TIP3 OH241246 -3.218 -3.336 3.159 + 1164TIP3 H141247 -3.129 -3.355 3.125 + 1164TIP3 H241248 -3.244 -3.422 3.194 + 1164TIP3 OH241249 -2.625 -3.333 1.331 + 1164TIP3 H141250 -2.638 -3.372 1.243 + 1164TIP3 H241251 -2.634 -3.238 1.309 + 1164TIP3 OH241252 -3.693 -3.881 2.912 + 1164TIP3 H141253 -3.683 -3.945 2.840 + 1164TIP3 H241254 -3.711 -3.798 2.863 + 1164TIP3 OH241255 -3.651 -4.037 2.654 + 1164TIP3 H141256 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3.214 + 1165TIP3 OH241282 -4.003 -3.953 3.079 + 1165TIP3 H141283 -4.024 -4.020 3.012 + 1165TIP3 H241284 -4.039 -3.993 3.160 + 1165TIP3 OH241285 -3.494 -4.145 3.181 + 1165TIP3 H141286 -3.515 -4.229 3.135 + 1165TIP3 H241287 -3.581 -4.102 3.186 + 1166TIP3 OH241288 -3.600 -2.458 1.512 + 1166TIP3 H141289 -3.504 -2.450 1.523 + 1166TIP3 H241290 -3.611 -2.416 1.425 + 1166TIP3 OH241291 -4.199 -2.970 1.419 + 1166TIP3 H141292 -4.121 -2.976 1.478 + 1166TIP3 H241293 -4.217 -3.063 1.398 + 1166TIP3 OH241294 -4.275 -2.690 2.133 + 1166TIP3 H141295 -4.276 -2.780 2.170 + 1166TIP3 H241296 -4.242 -2.641 2.210 + 1166TIP3 OH241297 -2.516 -2.570 2.438 + 1166TIP3 H141298 -2.498 -2.576 2.533 + 1166TIP3 H241299 -2.430 -2.543 2.403 + 1166TIP3 OH241300 -2.527 -2.627 2.726 + 1166TIP3 H141301 -2.577 -2.703 2.689 + 1166TIP3 H241302 -2.470 -2.674 2.789 + 1166TIP3 OH241303 -2.727 -3.082 3.153 + 1166TIP3 H141304 -2.814 -3.075 3.197 + 1166TIP3 H241305 -2.681 -3.003 3.186 + 1166TIP3 OH241306 -2.587 -3.194 1.728 + 1166TIP3 H141307 -2.496 -3.162 1.743 + 1166TIP3 H241308 -2.594 -3.259 1.801 + 1166TIP3 OH241309 -2.541 -3.397 1.925 + 1166TIP3 H141310 -2.607 -3.455 1.968 + 1166TIP3 H241311 -2.472 -3.387 1.994 + 1166TIP3 OH241312 -2.568 -3.149 2.423 + 1166TIP3 H141313 -2.506 -3.198 2.367 + 1166TIP3 H241314 -2.553 -3.057 2.393 + 1166TIP3 OH241315 -2.696 -2.856 2.647 + 1166TIP3 H141316 -2.769 -2.818 2.697 + 1166TIP3 H241317 -2.741 -2.893 2.569 + 1167TIP3 OH241318 -2.515 -3.454 1.584 + 1167TIP3 H141319 -2.566 -3.427 1.505 + 1167TIP3 H241320 -2.528 -3.378 1.642 + 1167TIP3 OH241321 -2.688 -3.698 1.410 + 1167TIP3 H141322 -2.660 -3.640 1.337 + 1167TIP3 H241323 -2.714 -3.779 1.363 + 1167TIP3 OH241324 -2.746 -3.584 2.007 + 1167TIP3 H141325 -2.753 -3.679 1.988 + 1167TIP3 H241326 -2.785 -3.577 2.097 + 1167TIP3 OH241327 -4.256 -3.334 2.404 + 1167TIP3 H141328 -4.225 -3.315 2.313 + 1167TIP3 H241329 -4.176 -3.376 2.442 + 1167TIP3 OH241330 -2.686 -3.392 2.922 + 1167TIP3 H141331 -2.613 -3.455 2.938 + 1167TIP3 H241332 -2.640 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H142327 1.041 -2.411 2.985 + 1200TIP3 H242328 1.089 -2.425 3.127 + 1200TIP3 OH242329 -0.190 -3.197 3.008 + 1200TIP3 H142330 -0.121 -3.187 3.077 + 1200TIP3 H242331 -0.269 -3.191 3.065 + 1200TIP3 OH242332 0.381 -3.697 2.281 + 1200TIP3 H142333 0.457 -3.734 2.235 + 1200TIP3 H242334 0.370 -3.758 2.356 + 1200TIP3 OH242335 -0.104 -4.065 1.908 + 1200TIP3 H142336 -0.149 -4.151 1.917 + 1200TIP3 H242337 -0.022 -4.090 1.863 + 1201TIP3 OH242338 0.277 -3.853 2.511 + 1201TIP3 H142339 0.205 -3.787 2.505 + 1201TIP3 H242340 0.328 -3.823 2.589 + 1201TIP3 OH242341 0.294 -3.210 1.697 + 1201TIP3 H142342 0.218 -3.260 1.661 + 1201TIP3 H242343 0.274 -3.206 1.793 + 1201TIP3 OH242344 1.015 -3.294 2.570 + 1201TIP3 H142345 1.066 -3.239 2.506 + 1201TIP3 H242346 0.930 -3.304 2.523 + 1201TIP3 OH242347 0.710 -3.933 1.460 + 1201TIP3 H142348 0.612 -3.938 1.461 + 1201TIP3 H242349 0.729 -3.862 1.525 + 1201TIP3 OH242350 0.454 -3.211 2.829 + 1201TIP3 H142351 0.428 -3.238 2.918 + 1201TIP3 H242352 0.428 -3.117 2.828 + 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OH242482 0.911 -2.774 1.371 + 1205TIP3 H142483 0.927 -2.856 1.420 + 1205TIP3 H242484 0.989 -2.770 1.312 + 1205TIP3 OH242485 -0.431 -3.234 3.142 + 1205TIP3 H142486 -0.418 -3.323 3.105 + 1205TIP3 H242487 -0.507 -3.203 3.089 + 1206TIP3 OH242488 -0.009 -3.193 1.342 + 1206TIP3 H142489 0.009 -3.252 1.417 + 1206TIP3 H242490 0.077 -3.195 1.295 + 1206TIP3 OH242491 0.232 -3.216 3.075 + 1206TIP3 H142492 0.203 -3.181 2.989 + 1206TIP3 H242493 0.239 -3.312 3.058 + 1206TIP3 OH242494 0.515 -3.061 1.304 + 1206TIP3 H142495 0.510 -3.065 1.400 + 1206TIP3 H242496 0.510 -3.156 1.282 + 1206TIP3 OH242497 0.770 -3.253 2.813 + 1206TIP3 H142498 0.849 -3.201 2.793 + 1206TIP3 H242499 0.701 -3.184 2.812 + 1206TIP3 OH242500 -0.341 -3.526 3.057 + 1206TIP3 H142501 -0.263 -3.583 3.063 + 1206TIP3 H242502 -0.349 -3.498 3.150 + 1206TIP3 OH242503 0.101 -3.385 1.577 + 1206TIP3 H142504 0.039 -3.437 1.630 + 1206TIP3 H242505 0.131 -3.453 1.512 + 1206TIP3 OH242506 0.013 -3.611 2.792 + 1206TIP3 H142507 -0.033 -3.530 2.820 + 1206TIP3 H242508 0.086 -3.575 2.739 + 1206TIP3 OH242509 0.194 -3.584 1.401 + 1206TIP3 H142510 0.190 -3.575 1.304 + 1206TIP3 H242511 0.290 -3.587 1.416 + 1206TIP3 OH242512 0.551 -3.339 3.156 + 1206TIP3 H142513 0.642 -3.355 3.126 + 1206TIP3 H242514 0.529 -3.422 3.199 + 1206TIP3 OH242515 1.147 -3.332 1.334 + 1206TIP3 H142516 1.137 -3.374 1.247 + 1206TIP3 H242517 1.136 -3.237 1.311 + 1207TIP3 OH242518 0.068 -3.882 2.910 + 1207TIP3 H142519 0.090 -3.945 2.839 + 1207TIP3 H242520 0.062 -3.798 2.862 + 1207TIP3 OH242521 0.118 -4.036 2.655 + 1207TIP3 H142522 0.172 -3.981 2.594 + 1207TIP3 H242523 0.027 -4.023 2.620 + 1207TIP3 OH242524 0.267 -3.489 2.701 + 1207TIP3 H142525 0.352 -3.496 2.654 + 1207TIP3 H242526 0.237 -3.401 2.670 + 1207TIP3 OH242527 0.725 -3.693 3.176 + 1207TIP3 H142528 0.747 -3.786 3.197 + 1207TIP3 H242529 0.814 -3.653 3.173 + 1207TIP3 OH242530 0.824 -3.416 3.026 + 1207TIP3 H142531 0.789 -3.353 2.959 + 1207TIP3 H242532 0.915 -3.428 2.992 + 1207TIP3 OH242533 -0.104 -3.704 3.096 + 1207TIP3 H142534 -0.164 -3.780 3.086 + 1207TIP3 H242535 -0.025 -3.734 3.049 + 1207TIP3 OH242536 0.167 -4.276 2.774 + 1207TIP3 H142537 0.178 -4.185 2.741 + 1207TIP3 H242538 0.076 -4.292 2.748 + 1207TIP3 OH242539 0.315 -3.844 3.072 + 1207TIP3 H142540 0.287 -3.872 3.161 + 1207TIP3 H242541 0.233 -3.865 3.023 + 1207TIP3 OH242542 0.572 -3.947 2.969 + 1207TIP3 H142543 0.484 -3.931 3.007 + 1207TIP3 H242544 0.611 -4.010 3.033 + 1207TIP3 OH242545 0.745 -4.138 3.137 + 1207TIP3 H142546 0.732 -4.225 3.178 + 1207TIP3 H242547 0.733 -4.077 3.212 + 1208TIP3 OH242548 -0.271 -3.933 3.045 + 1208TIP3 H142549 -0.270 -4.021 3.003 + 1208TIP3 H242550 -0.296 -3.956 3.136 + 1208TIP3 OH242551 0.278 -4.146 3.181 + 1208TIP3 H142552 0.255 -4.229 3.135 + 1208TIP3 H242553 0.192 -4.101 3.189 + 1208TIP3 OH242554 0.170 -2.467 1.529 + 1208TIP3 H142555 0.264 -2.467 1.513 + 1208TIP3 H242556 0.135 -2.424 1.450 + 1208TIP3 OH242557 -0.437 -3.023 1.469 + 1208TIP3 H142558 -0.342 -3.000 1.478 + 1208TIP3 H242559 -0.434 -3.097 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-0.475 -4.033 1.748 + 1211TIP3 OH242638 0.943 -2.568 2.018 + 1211TIP3 H142639 0.991 -2.592 1.936 + 1211TIP3 H242640 1.014 -2.530 2.072 + 1211TIP3 OH242641 -0.532 -4.121 2.667 + 1211TIP3 H142642 -0.522 -4.216 2.689 + 1211TIP3 H242643 -0.552 -4.128 2.572 + 1211TIP3 OH242644 -0.317 -2.907 3.091 + 1211TIP3 H142645 -0.389 -2.897 3.026 + 1211TIP3 H242646 -0.362 -2.895 3.175 + 1211TIP3 OH242647 -0.030 -2.799 2.659 + 1211TIP3 H142648 -0.062 -2.714 2.624 + 1211TIP3 H242649 0.065 -2.789 2.640 + 1211TIP3 OH242650 0.420 -2.670 2.958 + 1211TIP3 H142651 0.435 -2.684 3.053 + 1211TIP3 H242652 0.502 -2.622 2.932 + 1211TIP3 OH242653 0.648 -2.523 2.882 + 1211TIP3 H142654 0.717 -2.587 2.861 + 1211TIP3 H242655 0.678 -2.491 2.970 + 1211TIP3 OH242656 1.111 -4.276 2.794 + 1211TIP3 H142657 1.056 -4.217 2.739 + 1211TIP3 H242658 1.124 -4.351 2.733 + 1211TIP3 OH242659 -0.295 -2.506 2.694 + 1211TIP3 H142660 -0.349 -2.441 2.645 + 1211TIP3 H242661 -0.333 -2.494 2.782 + 1211TIP3 OH242662 -0.039 -2.526 2.550 + 1211TIP3 H142663 -0.125 -2.505 2.592 + 1211TIP3 H242664 -0.039 -2.465 2.474 + 1211TIP3 OH242665 0.430 -2.525 2.500 + 1211TIP3 H142666 0.387 -2.481 2.424 + 1211TIP3 H242667 0.438 -2.451 2.563 + 1212TIP3 OH242668 0.662 -2.654 2.594 + 1212TIP3 H142669 0.578 -2.618 2.560 + 1212TIP3 H242670 0.719 -2.576 2.591 + 1212TIP3 OH242671 0.918 -2.481 2.613 + 1212TIP3 H142672 0.911 -2.386 2.591 + 1212TIP3 H242673 0.945 -2.517 2.526 + 1212TIP3 OH242674 -0.336 -2.591 2.373 + 1212TIP3 H142675 -0.330 -2.638 2.457 + 1212TIP3 H242676 -0.258 -2.624 2.325 + 1212TIP3 OH242677 -0.138 -2.746 2.229 + 1212TIP3 H142678 -0.154 -2.838 2.258 + 1212TIP3 H242679 -0.047 -2.730 2.259 + 1212TIP3 OH242680 0.141 -2.699 2.317 + 1212TIP3 H142681 0.161 -2.792 2.294 + 1212TIP3 H242682 0.146 -2.702 2.413 + 1212TIP3 OH242683 0.475 -4.113 2.252 + 1212TIP3 H142684 0.410 -4.182 2.274 + 1212TIP3 H242685 0.527 -4.155 2.182 + 1212TIP3 OH242686 0.981 -4.330 2.292 + 1212TIP3 H142687 1.055 -4.297 2.238 + 1212TIP3 H242688 0.905 -4.295 2.244 + 1212TIP3 OH242689 1.190 -4.223 2.072 + 1212TIP3 H142690 1.253 -4.247 2.003 + 1212TIP3 H242691 1.216 -4.130 2.089 + 1212TIP3 OH242692 -0.294 -4.282 1.981 + 1212TIP3 H142693 -0.385 -4.302 1.957 + 1212TIP3 H242694 -0.261 -4.367 2.012 + 1212TIP3 OH242695 -0.435 -4.291 1.604 + 1212TIP3 H142696 -0.389 -4.244 1.531 + 1212TIP3 H242697 -0.472 -4.216 1.653 + 1213TIP3 OH242698 0.158 -4.222 2.016 + 1213TIP3 H142699 0.246 -4.237 1.979 + 1213TIP3 H242700 0.138 -4.303 2.064 + 1213TIP3 OH242701 0.720 -4.270 2.144 + 1213TIP3 H142702 0.747 -4.251 2.054 + 1213TIP3 H242703 0.700 -4.365 2.142 + 1213TIP3 OH242704 0.817 -4.273 1.745 + 1213TIP3 H142705 0.746 -4.213 1.717 + 1213TIP3 H242706 0.781 -4.360 1.728 + 1213TIP3 OH242707 -0.393 -2.697 1.707 + 1213TIP3 H142708 -0.456 -2.703 1.633 + 1213TIP3 H242709 -0.390 -2.601 1.719 + 1213TIP3 OH242710 -0.244 -4.129 1.448 + 1213TIP3 H142711 -0.174 -4.160 1.388 + 1213TIP3 H242712 -0.191 -4.074 1.510 + 1213TIP3 OH242713 0.278 -4.061 1.676 + 1213TIP3 H142714 0.287 -4.143 1.728 + 1213TIP3 H242715 0.301 -3.991 1.740 + 1213TIP3 OH242716 0.486 -2.500 1.504 + 1213TIP3 H142717 0.581 -2.526 1.515 + 1213TIP3 H242718 0.457 -2.578 1.452 + 1213TIP3 OH242719 1.128 -2.610 1.776 + 1213TIP3 H142720 1.104 -2.694 1.732 + 1213TIP3 H242721 1.123 -2.548 1.702 + 1213TIP3 OH242722 -0.338 -4.177 2.918 + 1213TIP3 H142723 -0.374 -4.256 2.961 + 1213TIP3 H242724 -0.250 -4.211 2.896 + 1213TIP3 OH242725 -0.038 -4.280 3.187 + 1213TIP3 H142726 0.050 -4.306 3.151 + 1213TIP3 H242727 -0.058 -4.356 3.243 + 1214TIP3 OH242728 -0.252 -2.609 1.387 + 1214TIP3 H142729 -0.274 -2.568 1.473 + 1214TIP3 H242730 -0.169 -2.656 1.406 + 1214TIP3 OH242731 1.077 -2.734 3.016 + 1214TIP3 H142732 1.003 -2.753 2.955 + 1214TIP3 H242733 1.059 -2.640 3.036 + 1214TIP3 OH242734 2.497 -3.366 2.031 + 1214TIP3 H142735 2.496 -3.269 2.039 + 1214TIP3 H242736 2.420 -3.381 1.974 + 1214TIP3 OH242737 2.387 -3.425 2.339 + 1214TIP3 H142738 2.376 -3.490 2.409 + 1214TIP3 H242739 2.355 -3.476 2.263 + 1214TIP3 OH242740 1.620 -3.457 2.511 + 1214TIP3 H142741 1.629 -3.545 2.554 + 1214TIP3 H242742 1.704 -3.416 2.538 + 1214TIP3 OH242743 2.751 -3.148 2.169 + 1214TIP3 H142744 2.712 -3.218 2.222 + 1214TIP3 H242745 2.778 -3.085 2.238 + 1214TIP3 OH242746 1.695 -3.002 2.355 + 1214TIP3 H142747 1.673 -3.094 2.330 + 1214TIP3 H242748 1.789 -3.013 2.376 + 1214TIP3 OH242749 1.387 -3.664 1.892 + 1214TIP3 H142750 1.352 -3.574 1.901 + 1214TIP3 H242751 1.315 -3.707 1.844 + 1214TIP3 OH242752 1.483 -3.432 2.096 + 1214TIP3 H142753 1.502 -3.516 2.141 + 1214TIP3 H242754 1.561 -3.423 2.039 + 1214TIP3 OH242755 2.456 -2.612 2.225 + 1214TIP3 H142756 2.515 -2.684 2.194 + 1214TIP3 H242757 2.428 -2.646 2.311 + 1215TIP3 OH242758 2.232 -3.171 2.397 + 1215TIP3 H142759 2.263 -3.240 2.336 + 1215TIP3 H242760 2.315 -3.156 2.446 + 1215TIP3 OH242761 3.086 -4.017 2.449 + 1215TIP3 H142762 3.121 -3.972 2.527 + 1215TIP3 H242763 3.151 -3.989 2.382 + 1215TIP3 OH242764 2.559 -3.741 2.445 + 1215TIP3 H142765 2.577 -3.836 2.443 + 1215TIP3 H242766 2.549 -3.722 2.351 + 1215TIP3 OH242767 2.646 -3.922 1.988 + 1215TIP3 H142768 2.708 -3.965 2.051 + 1215TIP3 H242769 2.707 -3.877 1.928 + 1215TIP3 OH242770 1.561 -3.691 2.228 + 1215TIP3 H142771 1.637 -3.731 2.274 + 1215TIP3 H242772 1.569 -3.734 2.141 + 1215TIP3 OH242773 2.059 -3.523 2.151 + 1215TIP3 H142774 2.128 -3.579 2.191 + 1215TIP3 H242775 2.008 -3.590 2.099 + 1215TIP3 OH242776 3.179 -3.842 2.724 + 1215TIP3 H142777 3.105 -3.796 2.682 + 1215TIP3 H242778 3.133 -3.899 2.787 + 1215TIP3 OH242779 2.489 -3.080 1.908 + 1215TIP3 H142780 2.455 -3.105 1.821 + 1215TIP3 H242781 2.441 -2.997 1.926 + 1215TIP3 OH242782 2.032 -3.272 2.583 + 1215TIP3 H142783 1.957 -3.214 2.604 + 1215TIP3 H242784 2.091 -3.212 2.533 + 1215TIP3 OH242785 2.835 -4.015 2.190 + 1215TIP3 H142786 2.785 -4.061 2.258 + 1215TIP3 H242787 2.885 -3.950 2.244 + 1216TIP3 OH242788 1.831 -3.082 2.655 + 1216TIP3 H142789 1.827 -2.990 2.622 + 1216TIP3 H242790 1.743 -3.089 2.697 + 1216TIP3 OH242791 1.460 -3.112 1.742 + 1216TIP3 H142792 1.443 -3.062 1.660 + 1216TIP3 H242793 1.478 -3.041 1.807 + 1216TIP3 OH242794 2.806 -2.968 2.417 + 1216TIP3 H142795 2.710 -2.955 2.420 + 1216TIP3 H242796 2.835 -2.881 2.383 + 1216TIP3 OH242797 2.849 -4.107 2.593 + 1216TIP3 H142798 2.768 -4.078 2.548 + 1216TIP3 H242799 2.914 -4.097 2.522 + 1216TIP3 OH242800 2.137 -4.306 2.317 + 1216TIP3 H142801 2.133 -4.400 2.298 + 1216TIP3 H242802 2.044 -4.277 2.318 + 1216TIP3 OH242803 2.638 -2.775 2.078 + 1216TIP3 H142804 2.686 -2.853 2.044 + 1216TIP3 H242805 2.703 -2.704 2.063 + 1216TIP3 OH242806 2.783 -2.988 1.936 + 1216TIP3 H142807 2.728 -3.033 1.870 + 1216TIP3 H242808 2.777 -3.051 2.010 + 1216TIP3 OH242809 2.925 -3.109 2.785 + 1216TIP3 H142810 2.921 -3.167 2.707 + 1216TIP3 H242811 2.940 -3.022 2.744 + 1216TIP3 OH242812 2.362 -3.415 1.757 + 1216TIP3 H142813 2.295 -3.355 1.719 + 1216TIP3 H242814 2.432 -3.410 1.690 + 1216TIP3 OH242815 2.390 -3.595 1.461 + 1216TIP3 H142816 2.460 -3.565 1.522 + 1216TIP3 H242817 2.441 -3.653 1.403 + 1217TIP3 OH242818 3.109 -3.489 2.579 + 1217TIP3 H142819 3.038 -3.421 2.582 + 1217TIP3 H242820 3.160 -3.457 2.502 + 1217TIP3 OH242821 2.713 -3.414 1.863 + 1217TIP3 H142822 2.644 -3.392 1.930 + 1217TIP3 H242823 2.772 -3.471 1.916 + 1217TIP3 OH242824 2.704 -3.530 2.811 + 1217TIP3 H142825 2.691 -3.432 2.821 + 1217TIP3 H242826 2.642 -3.541 2.736 + 1217TIP3 OH242827 1.872 -3.339 2.041 + 1217TIP3 H142828 1.840 -3.383 1.960 + 1217TIP3 H242829 1.937 -3.404 2.074 + 1217TIP3 OH242830 2.010 -2.996 2.315 + 1217TIP3 H142831 1.997 -3.037 2.228 + 1217TIP3 H242832 2.089 -3.043 2.348 + 1217TIP3 OH242833 1.933 -3.487 2.411 + 1217TIP3 H142834 1.975 -3.481 2.324 + 1217TIP3 H242835 1.963 -3.408 2.457 + 1217TIP3 OH242836 2.523 -2.904 2.449 + 1217TIP3 H142837 2.530 -2.835 2.518 + 1217TIP3 H242838 2.504 -2.985 2.498 + 1217TIP3 OH242839 2.014 -3.027 2.876 + 1217TIP3 H142840 1.963 -2.957 2.921 + 1217TIP3 H242841 1.953 -3.053 2.805 + 1217TIP3 OH242842 2.609 -3.472 1.609 + 1217TIP3 H142843 2.656 -3.443 1.691 + 1217TIP3 H242844 2.658 -3.420 1.541 + 1217TIP3 OH242845 1.717 -3.389 2.792 + 1217TIP3 H142846 1.712 -3.329 2.868 + 1217TIP3 H242847 1.623 -3.400 2.768 + 1218TIP3 OH242848 2.355 -2.810 1.966 + 1218TIP3 H142849 2.400 -2.779 2.046 + 1218TIP3 H242850 2.305 -2.732 1.938 + 1218TIP3 OH242851 1.827 -2.808 2.955 + 1218TIP3 H142852 1.815 -2.802 2.858 + 1218TIP3 H242853 1.738 -2.833 2.986 + 1218TIP3 OH242854 2.930 -4.325 1.532 + 1218TIP3 H142855 2.882 -4.323 1.617 + 1218TIP3 H242856 3.005 -4.268 1.553 + 1218TIP3 OH242857 1.766 -3.462 1.797 + 1218TIP3 H142858 1.742 -3.389 1.736 + 1218TIP3 H242859 1.705 -3.532 1.771 + 1218TIP3 OH242860 3.090 -2.882 1.412 + 1218TIP3 H142861 3.105 -2.789 1.436 + 1218TIP3 H242862 3.177 -2.923 1.432 + 1218TIP3 OH242863 1.370 -3.195 2.667 + 1218TIP3 H142864 1.328 -3.196 2.579 + 1218TIP3 H242865 1.385 -3.290 2.684 + 1218TIP3 OH242866 1.376 -2.903 2.359 + 1218TIP3 H142867 1.468 -2.933 2.365 + 1218TIP3 H242868 1.371 -2.843 2.435 + 1218TIP3 OH242869 3.200 -2.858 2.936 + 1218TIP3 H142870 3.184 -2.954 2.927 + 1218TIP3 H242871 3.112 -2.826 2.964 + 1218TIP3 OH242872 2.279 -2.921 2.817 + 1218TIP3 H142873 2.288 -2.838 2.868 + 1218TIP3 H242874 2.188 -2.948 2.840 + 1218TIP3 OH242875 2.309 -2.538 1.815 + 1218TIP3 H142876 2.307 -2.530 1.718 + 1218TIP3 H242877 2.313 -2.446 1.844 + 1219TIP3 OH242878 1.689 -2.624 1.977 + 1219TIP3 H142879 1.703 -2.670 2.062 + 1219TIP3 H242880 1.606 -2.664 1.947 + 1219TIP3 OH242881 2.640 -2.595 1.533 + 1219TIP3 H142882 2.695 -2.662 1.488 + 1219TIP3 H242883 2.632 -2.634 1.623 + 1219TIP3 OH242884 2.577 -2.653 1.814 + 1219TIP3 H142885 2.482 -2.640 1.826 + 1219TIP3 H242886 2.592 -2.726 1.876 + 1219TIP3 OH242887 1.589 -3.041 2.792 + 1219TIP3 H142888 1.617 -3.089 2.872 + 1219TIP3 H242889 1.516 -3.095 2.758 + 1219TIP3 OH242890 2.369 -4.261 2.743 + 1219TIP3 H142891 2.383 -4.312 2.823 + 1219TIP3 H242892 2.275 -4.277 2.726 + 1219TIP3 OH242893 2.662 -3.864 2.784 + 1219TIP3 H142894 2.603 -3.879 2.860 + 1219TIP3 H242895 2.655 -3.768 2.770 + 1219TIP3 OH242896 2.764 -3.362 1.410 + 1219TIP3 H142897 2.743 -3.379 1.316 + 1219TIP3 H242898 2.857 -3.337 1.403 + 1219TIP3 OH242899 2.329 -3.994 1.454 + 1219TIP3 H142900 2.275 -4.004 1.536 + 1219TIP3 H242901 2.279 -4.054 1.395 + 1219TIP3 OH242902 1.897 -3.697 1.995 + 1219TIP3 H142903 1.808 -3.735 2.008 + 1219TIP3 H242904 1.923 -3.741 1.913 + 1219TIP3 OH242905 2.450 -3.651 1.875 + 1219TIP3 H142906 2.409 -3.569 1.842 + 1219TIP3 H242907 2.516 -3.669 1.806 + 1220TIP3 OH242908 2.369 -3.627 3.033 + 1220TIP3 H142909 2.311 -3.706 3.042 + 1220TIP3 H242910 2.457 -3.665 3.042 + 1220TIP3 OH242911 2.541 -3.711 2.152 + 1220TIP3 H142912 2.507 -3.653 2.080 + 1220TIP3 H242913 2.558 -3.792 2.100 + 1220TIP3 OH242914 1.618 -3.691 2.687 + 1220TIP3 H142915 1.668 -3.676 2.768 + 1220TIP3 H242916 1.611 -3.788 2.688 + 1220TIP3 OH242917 1.966 -3.945 1.354 + 1220TIP3 H142918 1.931 -3.981 1.437 + 1220TIP3 H242919 1.887 -3.928 1.301 + 1220TIP3 OH242920 1.312 -3.971 2.067 + 1220TIP3 H142921 1.376 -3.952 2.138 + 1220TIP3 H242922 1.369 -3.987 1.991 + 1220TIP3 OH242923 1.469 -3.912 1.626 + 1220TIP3 H142924 1.526 -3.862 1.565 + 1220TIP3 H242925 1.400 -3.845 1.646 + 1220TIP3 OH242926 2.486 -3.550 2.629 + 1220TIP3 H142927 2.505 -3.615 2.557 + 1220TIP3 H242928 2.407 -3.587 2.671 + 1220TIP3 OH242929 2.130 -3.949 2.105 + 1220TIP3 H142930 2.036 -3.940 2.128 + 1220TIP3 H242931 2.169 -3.964 2.192 + 1220TIP3 OH242932 1.616 -3.826 1.975 + 1220TIP3 H142933 1.541 -3.799 1.919 + 1220TIP3 H242934 1.654 -3.904 1.930 + 1220TIP3 OH242935 1.987 -3.798 1.730 + 1220TIP3 H142936 2.082 -3.782 1.742 + 1220TIP3 H242937 1.959 -3.730 1.667 + 1221TIP3 OH242938 2.599 -4.034 2.401 + 1221TIP3 H142939 2.533 -4.035 2.473 + 1221TIP3 H242940 2.544 -4.064 2.327 + 1221TIP3 OH242941 1.830 -3.668 1.512 + 1221TIP3 H142942 1.774 -3.696 1.438 + 1221TIP3 H242943 1.913 -3.649 1.465 + 1221TIP3 OH242944 1.696 -3.195 3.011 + 1221TIP3 H142945 1.763 -3.183 3.082 + 1221TIP3 H242946 1.615 -3.196 3.065 + 1221TIP3 OH242947 2.272 -3.693 2.288 + 1221TIP3 H142948 2.337 -3.748 2.241 + 1221TIP3 H242949 2.239 -3.754 2.357 + 1221TIP3 OH242950 1.787 -4.053 1.900 + 1221TIP3 H142951 1.750 -4.135 1.936 + 1221TIP3 H242952 1.875 -4.080 1.872 + 1221TIP3 OH242953 2.146 -3.829 2.516 + 1221TIP3 H142954 2.058 -3.790 2.505 + 1221TIP3 H242955 2.176 -3.798 2.604 + 1221TIP3 OH242956 2.178 -3.209 1.696 + 1221TIP3 H142957 2.102 -3.260 1.661 + 1221TIP3 H242958 2.159 -3.206 1.793 + 1221TIP3 OH242959 2.900 -3.298 2.570 + 1221TIP3 H142960 2.950 -3.242 2.507 + 1221TIP3 H242961 2.815 -3.307 2.522 + 1221TIP3 OH242962 2.596 -3.930 1.457 + 1221TIP3 H142963 2.498 -3.939 1.460 + 1221TIP3 H242964 2.614 -3.863 1.526 + 1221TIP3 OH242965 2.355 -3.207 2.834 + 1221TIP3 H142966 2.308 -3.239 2.912 + 1221TIP3 H242967 2.318 -3.117 2.824 + 1222TIP3 OH242968 2.661 -3.749 1.673 + 1222TIP3 H142969 2.748 -3.762 1.716 + 1222TIP3 H242970 2.670 -3.660 1.635 + 1222TIP3 OH242971 1.709 -3.275 2.283 + 1222TIP3 H142972 1.757 -3.290 2.200 + 1222TIP3 H242973 1.702 -3.365 2.319 + 1222TIP3 OH242974 2.419 -3.073 1.589 + 1222TIP3 H142975 2.393 -2.987 1.628 + 1222TIP3 H242976 2.343 -3.129 1.616 + 1222TIP3 OH242977 1.409 -3.439 2.810 + 1222TIP3 H142978 1.436 -3.490 2.889 + 1222TIP3 H242979 1.363 -3.505 2.756 + 1222TIP3 OH242980 2.112 -3.495 3.006 + 1222TIP3 H142981 2.068 -3.520 2.922 + 1222TIP3 H242982 2.204 -3.519 2.985 + 1222TIP3 OH242983 2.572 -2.961 2.777 + 1222TIP3 H142984 2.476 -2.947 2.770 + 1222TIP3 H242985 2.591 -2.926 2.865 + 1222TIP3 OH242986 3.123 -3.746 1.653 + 1222TIP3 H142987 3.066 -3.765 1.575 + 1222TIP3 H242988 3.134 -3.650 1.639 + 1222TIP3 OH242989 3.158 -3.157 2.936 + 1222TIP3 H142990 3.063 -3.141 2.914 + 1222TIP3 H242991 3.194 -3.168 2.846 + 1222TIP3 OH242992 2.943 -2.883 1.663 + 1222TIP3 H142993 2.919 -2.960 1.717 + 1222TIP3 H242994 2.996 -2.921 1.592 + 1222TIP3 OH242995 2.668 -3.351 2.401 + 1222TIP3 H142996 2.574 -3.365 2.376 + 1222TIP3 H242997 2.710 -3.423 2.349 + 1223TIP3 OH242998 1.931 -2.942 2.004 + 1223TIP3 H142999 1.973 -2.855 1.991 + 1223TIP3 H243000 1.839 -2.923 1.980 + 1223TIP3 OH243001 1.530 -3.463 1.465 + 1223TIP3 H143002 1.588 -3.396 1.505 + 1223TIP3 H243003 1.442 -3.434 1.498 + 1223TIP3 OH243004 2.115 -3.172 1.968 + 1223TIP3 H143005 2.081 -3.082 1.981 + 1223TIP3 H243006 2.045 -3.225 2.010 + 1223TIP3 OH243007 2.130 -2.747 2.602 + 1223TIP3 H143008 2.186 -2.672 2.573 + 1223TIP3 H243009 2.193 -2.796 2.658 + 1223TIP3 OH243010 1.975 -2.652 1.928 + 1223TIP3 H143011 1.879 -2.637 1.934 + 1223TIP3 H243012 2.010 -2.563 1.949 + 1223TIP3 OH243013 2.476 -3.176 2.563 + 1223TIP3 H143014 2.448 -3.199 2.654 + 1223TIP3 H243015 2.549 -3.238 2.547 + 1223TIP3 OH243016 2.689 -3.040 1.451 + 1223TIP3 H143017 2.730 -3.087 1.526 + 1223TIP3 H243018 2.596 -3.055 1.474 + 1223TIP3 OH243019 2.769 -2.716 2.800 + 1223TIP3 H143020 2.693 -2.754 2.752 + 1223TIP3 H243021 2.784 -2.633 2.749 + 1223TIP3 OH243022 3.163 -2.615 1.504 + 1223TIP3 H143023 3.231 -2.550 1.481 + 1223TIP3 H243024 3.085 -2.557 1.506 + 1223TIP3 OH243025 1.563 -3.963 2.763 + 1223TIP3 H143026 1.481 -3.949 2.713 + 1223TIP3 H243027 1.549 -4.055 2.790 + 1224TIP3 OH243028 2.785 -3.180 1.689 + 1224TIP3 H143029 2.757 -3.252 1.748 + 1224TIP3 H243030 2.882 -3.182 1.699 + 1224TIP3 OH243031 1.527 -2.803 2.606 + 1224TIP3 H143032 1.556 -2.894 2.622 + 1224TIP3 H243033 1.549 -2.762 2.691 + 1224TIP3 OH243034 2.113 -2.936 1.309 + 1224TIP3 H143035 2.140 -3.015 1.258 + 1224TIP3 H243036 2.069 -2.977 1.386 + 1224TIP3 OH243037 1.997 -2.985 1.579 + 1224TIP3 H143038 2.048 -3.038 1.643 + 1224TIP3 H243039 2.011 -2.894 1.612 + 1224TIP3 OH243040 1.680 -3.241 1.619 + 1224TIP3 H143041 1.608 -3.203 1.672 + 1224TIP3 H243042 1.727 -3.161 1.591 + 1224TIP3 OH243043 2.436 -4.003 2.632 + 1224TIP3 H143044 2.507 -3.983 2.695 + 1224TIP3 H243045 2.403 -4.089 2.662 + 1224TIP3 OH243046 2.526 -4.059 1.744 + 1224TIP3 H143047 2.524 -3.998 1.669 + 1224TIP3 H243048 2.555 -4.001 1.816 + 1224TIP3 OH243049 2.292 -2.821 1.643 + 1224TIP3 H143050 2.209 -2.773 1.659 + 1224TIP3 H243051 2.326 -2.776 1.564 + 1224TIP3 OH243052 2.256 -3.857 1.855 + 1224TIP3 H143053 2.326 -3.789 1.868 + 1224TIP3 H243054 2.214 -3.863 1.943 + 1224TIP3 OH243055 2.273 -3.765 2.762 + 1224TIP3 H143056 2.297 -3.705 2.833 + 1224TIP3 H243057 2.341 -3.833 2.761 + 1225TIP3 OH243058 2.332 -4.168 1.956 + 1225TIP3 H143059 2.290 -4.089 1.993 + 1225TIP3 H243060 2.377 -4.130 1.878 + 1225TIP3 OH243061 2.013 -2.715 1.643 + 1225TIP3 H143062 2.005 -2.635 1.587 + 1225TIP3 H243063 1.998 -2.680 1.732 + 1225TIP3 OH243064 1.874 -4.049 1.602 + 1225TIP3 H143065 1.878 -3.966 1.653 + 1225TIP3 H243066 1.959 -4.089 1.627 + 1225TIP3 OH243067 2.932 -3.964 2.840 + 1225TIP3 H143068 2.838 -3.940 2.838 + 1225TIP3 H243069 2.941 -3.993 2.748 + 1225TIP3 OH243070 2.767 -3.574 2.249 + 1225TIP3 H143071 2.686 -3.618 2.220 + 1225TIP3 H243072 2.816 -3.647 2.294 + 1225TIP3 OH243073 1.723 -2.961 1.496 + 1225TIP3 H143074 1.797 -2.911 1.535 + 1225TIP3 H243075 1.772 -3.010 1.428 + 1225TIP3 OH243076 1.538 -3.745 1.406 + 1225TIP3 H143077 1.552 -3.651 1.429 + 1225TIP3 H243078 1.451 -3.743 1.365 + 1225TIP3 OH243079 2.870 -2.690 2.389 + 1225TIP3 H143080 2.850 -2.606 2.343 + 1225TIP3 H243081 2.962 -2.674 2.415 + 1225TIP3 OH243082 1.600 -4.238 2.323 + 1225TIP3 H143083 1.642 -4.218 2.238 + 1225TIP3 H243084 1.582 -4.332 2.315 + 1225TIP3 OH243085 1.519 -2.889 1.914 + 1225TIP3 H143086 1.441 -2.837 1.937 + 1225TIP3 H243087 1.557 -2.837 1.842 + 1226TIP3 OH243088 1.462 -2.599 3.027 + 1226TIP3 H143089 1.517 -2.626 3.102 + 1226TIP3 H243090 1.421 -2.684 3.000 + 1226TIP3 OH243091 1.925 -2.697 3.209 + 1226TIP3 H143092 2.000 -2.756 3.225 + 1226TIP3 H243093 1.905 -2.717 3.116 + 1226TIP3 OH243094 2.335 -2.767 1.360 + 1226TIP3 H143095 2.258 -2.827 1.349 + 1226TIP3 H243096 2.405 -2.822 1.321 + 1226TIP3 OH243097 2.573 -2.862 3.065 + 1226TIP3 H143098 2.539 -2.945 3.103 + 1226TIP3 H243099 2.645 -2.839 3.126 + 1226TIP3 OH243100 2.798 -2.774 1.370 + 1226TIP3 H143101 2.810 -2.857 1.420 + 1226TIP3 H243102 2.876 -2.773 1.312 + 1226TIP3 OH243103 1.455 -3.236 3.141 + 1226TIP3 H143104 1.465 -3.326 3.104 + 1226TIP3 H243105 1.379 -3.204 3.089 + 1226TIP3 OH243106 1.877 -3.193 1.342 + 1226TIP3 H143107 1.893 -3.252 1.417 + 1226TIP3 H243108 1.963 -3.197 1.296 + 1226TIP3 OH243109 2.122 -3.219 3.072 + 1226TIP3 H143110 2.087 -3.180 2.990 + 1226TIP3 H243111 2.120 -3.315 3.054 + 1226TIP3 OH243112 2.402 -3.060 1.304 + 1226TIP3 H143113 2.396 -3.065 1.401 + 1226TIP3 H243114 2.396 -3.155 1.281 + 1226TIP3 OH243115 2.664 -3.263 2.846 + 1226TIP3 H143116 2.731 -3.200 2.815 + 1226TIP3 H243117 2.583 -3.210 2.836 + 1227TIP3 OH243118 1.541 -3.520 3.057 + 1227TIP3 H143119 1.612 -3.586 3.057 + 1227TIP3 H243120 1.535 -3.500 3.152 + 1227TIP3 OH243121 1.986 -3.385 1.577 + 1227TIP3 H143122 1.925 -3.436 1.632 + 1227TIP3 H243123 2.015 -3.453 1.512 + 1227TIP3 OH243124 1.918 -3.605 2.800 + 1227TIP3 H143125 1.853 -3.533 2.809 + 1227TIP3 H243126 1.962 -3.579 2.717 + 1227TIP3 OH243127 2.080 -3.583 1.401 + 1227TIP3 H143128 2.076 -3.575 1.304 + 1227TIP3 H243129 2.176 -3.588 1.416 + 1227TIP3 OH243130 2.437 -3.331 3.164 + 1227TIP3 H143131 2.523 -3.334 3.122 + 1227TIP3 H243132 2.412 -3.424 3.172 + 1227TIP3 OH243133 3.033 -3.332 1.333 + 1227TIP3 H143134 3.021 -3.374 1.247 + 1227TIP3 H243135 3.021 -3.237 1.309 + 1227TIP3 OH243136 1.969 -3.875 2.913 + 1227TIP3 H143137 1.965 -3.943 2.844 + 1227TIP3 H243138 1.949 -3.795 2.861 + 1227TIP3 OH243139 1.990 -4.041 2.648 + 1227TIP3 H143140 2.051 -3.988 2.594 + 1227TIP3 H243141 1.908 -4.023 2.597 + 1227TIP3 OH243142 2.177 -3.479 2.705 + 1227TIP3 H143143 2.238 -3.489 2.632 + 1227TIP3 H243144 2.125 -3.401 2.675 + 1227TIP3 OH243145 2.657 -3.678 3.171 + 1227TIP3 H143146 2.628 -3.771 3.169 + 1227TIP3 H243147 2.745 -3.690 3.213 + 1228TIP3 OH243148 1.797 -3.700 3.103 + 1228TIP3 H143149 1.736 -3.775 3.092 + 1228TIP3 H243150 1.869 -3.726 3.044 + 1228TIP3 OH243151 2.062 -4.282 2.779 + 1228TIP3 H143152 2.060 -4.190 2.743 + 1228TIP3 H243153 1.973 -4.311 2.753 + 1228TIP3 OH243154 2.200 -3.843 3.075 + 1228TIP3 H143155 2.159 -3.873 3.158 + 1228TIP3 H243156 2.125 -3.860 3.014 + 1228TIP3 OH243157 2.466 -3.934 2.980 + 1228TIP3 H143158 2.371 -3.934 3.003 + 1228TIP3 H243159 2.498 -4.010 3.032 + 1228TIP3 OH243160 2.631 -4.121 3.157 + 1228TIP3 H143161 2.616 -4.214 3.180 + 1228TIP3 H243162 2.605 -4.075 3.238 + 1228TIP3 OH243163 1.663 -3.957 3.076 + 1228TIP3 H143164 1.638 -4.017 3.003 + 1228TIP3 H243165 1.621 -4.000 3.152 + 1228TIP3 OH243166 2.168 -4.142 3.182 + 1228TIP3 H143167 2.145 -4.226 3.137 + 1228TIP3 H243168 2.081 -4.098 3.188 + 1228TIP3 OH243169 2.058 -2.461 1.512 + 1228TIP3 H143170 2.154 -2.448 1.520 + 1228TIP3 H243171 2.041 -2.414 1.429 + 1228TIP3 OH243172 1.448 -3.021 1.467 + 1228TIP3 H143173 1.544 -3.001 1.478 + 1228TIP3 H243174 1.451 -3.098 1.407 + 1228TIP3 OH243175 1.348 -2.501 1.938 + 1228TIP3 H143176 1.277 -2.538 1.883 + 1228TIP3 H243177 1.357 -2.570 2.007 + 1229TIP3 OH243178 1.387 -2.699 2.137 + 1229TIP3 H143179 1.357 -2.786 2.168 + 1229TIP3 H243180 1.421 -2.663 2.220 + 1229TIP3 OH243181 3.141 -2.576 2.441 + 1229TIP3 H143182 3.149 -2.569 2.538 + 1229TIP3 H243183 3.228 -2.547 2.413 + 1229TIP3 OH243184 3.134 -2.617 2.722 + 1229TIP3 H143185 3.074 -2.690 2.698 + 1229TIP3 H243186 3.182 -2.655 2.797 + 1229TIP3 OH243187 2.933 -3.080 3.161 + 1229TIP3 H143188 2.844 -3.066 3.198 + 1229TIP3 H243189 2.978 -2.998 3.184 + 1229TIP3 OH243190 3.071 -3.194 1.727 + 1229TIP3 H143191 3.162 -3.162 1.744 + 1229TIP3 H243192 3.062 -3.258 1.800 + 1229TIP3 OH243193 3.116 -3.398 1.925 + 1229TIP3 H143194 3.050 -3.455 1.968 + 1229TIP3 H243195 3.185 -3.387 1.993 + 1229TIP3 OH243196 3.089 -3.151 2.426 + 1229TIP3 H143197 3.150 -3.197 2.366 + 1229TIP3 H243198 3.099 -3.059 2.396 + 1229TIP3 OH243199 2.961 -2.861 2.651 + 1229TIP3 H143200 2.889 -2.815 2.698 + 1229TIP3 H243201 2.916 -2.893 2.570 + 1229TIP3 OH243202 3.143 -3.454 1.583 + 1229TIP3 H143203 3.091 -3.426 1.505 + 1229TIP3 H243204 3.129 -3.379 1.643 + 1229TIP3 OH243205 2.971 -3.699 1.409 + 1229TIP3 H143206 2.996 -3.639 1.338 + 1229TIP3 H243207 2.944 -3.779 1.360 + 1230TIP3 OH243208 2.912 -3.584 2.008 + 1230TIP3 H143209 2.903 -3.679 1.988 + 1230TIP3 H243210 2.872 -3.577 2.096 + 1230TIP3 OH243211 1.395 -3.361 2.377 + 1230TIP3 H143212 1.421 -3.364 2.283 + 1230TIP3 H243213 1.479 -3.385 2.420 + 1230TIP3 OH243214 3.065 -3.584 3.021 + 1230TIP3 H143215 3.042 -3.653 2.957 + 1230TIP3 H243216 3.161 -3.601 3.030 + 1230TIP3 OH243217 2.911 -3.968 1.326 + 1230TIP3 H143218 2.969 -4.013 1.390 + 1230TIP3 H243219 2.829 -4.018 1.334 + 1230TIP3 OH243220 2.894 -3.827 1.827 + 1230TIP3 H143221 2.911 -3.924 1.832 + 1230TIP3 H243222 2.976 -3.797 1.783 + 1230TIP3 OH243223 2.919 -3.774 2.366 + 1230TIP3 H143224 3.017 -3.767 2.363 + 1230TIP3 H243225 2.905 -3.776 2.462 + 1230TIP3 OH243226 2.933 -3.702 2.657 + 1230TIP3 H143227 2.851 -3.660 2.687 + 1230TIP3 H243228 2.985 -3.625 2.626 + 1230TIP3 OH243229 1.386 -3.836 3.019 + 1230TIP3 H143230 1.479 -3.860 3.007 + 1230TIP3 H243231 1.344 -3.923 3.022 + 1230TIP3 OH243232 3.146 -4.275 3.225 + 1230TIP3 H143233 3.205 -4.349 3.207 + 1230TIP3 H243234 3.155 -4.215 3.147 + 1230TIP3 OH243235 2.923 -4.098 1.834 + 1230TIP3 H143236 2.945 -4.150 1.913 + 1230TIP3 H243237 2.861 -4.159 1.789 + 1231TIP3 OH243238 1.488 -3.991 2.312 + 1231TIP3 H143239 1.527 -4.081 2.325 + 1231TIP3 H243240 1.568 -3.940 2.336 + 1231TIP3 OH243241 1.315 -3.721 2.389 + 1231TIP3 H143242 1.388 -3.743 2.328 + 1231TIP3 H243243 1.359 -3.654 2.443 + 1231TIP3 OH243244 3.131 -4.106 3.010 + 1231TIP3 H143245 3.045 -4.061 3.010 + 1231TIP3 H243246 3.127 -4.146 2.921 + 1231TIP3 OH243247 3.137 -4.059 1.498 + 1231TIP3 H143248 3.154 -4.143 1.449 + 1231TIP3 H243249 3.223 -4.014 1.494 + 1231TIP3 OH243250 1.369 -4.107 1.799 + 1231TIP3 H143251 1.275 -4.090 1.786 + 1231TIP3 H243252 1.411 -4.035 1.748 + 1231TIP3 OH243253 2.829 -2.564 2.016 + 1231TIP3 H143254 2.877 -2.592 1.937 + 1231TIP3 H243255 2.899 -2.534 2.074 + 1231TIP3 OH243256 1.362 -4.149 2.653 + 1231TIP3 H143257 1.303 -4.219 2.684 + 1231TIP3 H243258 1.327 -4.128 2.565 + 1231TIP3 OH243259 1.570 -2.899 3.093 + 1231TIP3 H143260 1.500 -2.900 3.026 + 1231TIP3 H243261 1.520 -2.898 3.175 + 1231TIP3 OH243262 1.854 -2.797 2.658 + 1231TIP3 H143263 1.823 -2.712 2.622 + 1231TIP3 H243264 1.950 -2.788 2.640 + 1231TIP3 OH243265 2.304 -2.669 2.958 + 1231TIP3 H143266 2.321 -2.684 3.052 + 1231TIP3 H243267 2.385 -2.622 2.931 + 1232TIP3 OH243268 2.530 -2.526 2.885 + 1232TIP3 H143269 2.601 -2.586 2.855 + 1232TIP3 H243270 2.570 -2.490 2.966 + 1232TIP3 OH243271 2.992 -4.276 2.804 + 1232TIP3 H143272 2.941 -4.214 2.748 + 1232TIP3 H243273 3.013 -4.343 2.738 + 1232TIP3 OH243274 1.592 -2.502 2.691 + 1232TIP3 H143275 1.532 -2.440 2.646 + 1232TIP3 H243276 1.557 -2.499 2.780 + 1232TIP3 OH243277 1.842 -2.525 2.546 + 1232TIP3 H143278 1.755 -2.507 2.590 + 1232TIP3 H243279 1.844 -2.457 2.477 + 1232TIP3 OH243280 2.317 -2.527 2.502 + 1232TIP3 H143281 2.279 -2.482 2.425 + 1232TIP3 H243282 2.326 -2.452 2.565 + 1232TIP3 OH243283 2.556 -2.650 2.593 + 1232TIP3 H143284 2.472 -2.614 2.559 + 1232TIP3 H243285 2.612 -2.571 2.591 + 1232TIP3 OH243286 2.805 -2.490 2.627 + 1232TIP3 H143287 2.817 -2.393 2.624 + 1232TIP3 H243288 2.842 -2.516 2.542 + 1232TIP3 OH243289 1.550 -2.623 2.385 + 1232TIP3 H143290 1.548 -2.673 2.470 + 1232TIP3 H243291 1.625 -2.667 2.341 + 1232TIP3 OH243292 1.751 -2.747 2.230 + 1232TIP3 H143293 1.736 -2.841 2.255 + 1232TIP3 H243294 1.843 -2.733 2.260 + 1232TIP3 OH243295 2.028 -2.701 2.317 + 1232TIP3 H143296 2.046 -2.794 2.295 + 1232TIP3 H243297 2.034 -2.705 2.414 + 1233TIP3 OH243298 2.357 -4.108 2.251 + 1233TIP3 H143299 2.288 -4.172 2.277 + 1233TIP3 H243300 2.405 -4.156 2.182 + 1233TIP3 OH243301 2.884 -4.328 2.294 + 1233TIP3 H143302 2.944 -4.289 2.228 + 1233TIP3 H243303 2.797 -4.306 2.258 + 1233TIP3 OH243304 3.084 -4.226 2.077 + 1233TIP3 H143305 3.134 -4.246 1.997 + 1233TIP3 H243306 3.099 -4.130 2.086 + 1233TIP3 OH243307 1.590 -4.280 1.976 + 1233TIP3 H143308 1.500 -4.310 1.959 + 1233TIP3 H243309 1.632 -4.358 2.014 + 1233TIP3 OH243310 1.448 -4.291 1.602 + 1233TIP3 H143311 1.498 -4.243 1.532 + 1233TIP3 H243312 1.417 -4.217 1.657 + 1233TIP3 OH243313 2.055 -4.248 1.983 + 1233TIP3 H143314 2.150 -4.229 1.993 + 1233TIP3 H243315 2.030 -4.288 2.067 + 1233TIP3 OH243316 2.607 -4.267 2.145 + 1233TIP3 H143317 2.627 -4.259 2.052 + 1233TIP3 H243318 2.582 -4.360 2.155 + 1233TIP3 OH243319 2.709 -4.273 1.736 + 1233TIP3 H143320 2.634 -4.212 1.719 + 1233TIP3 H243321 2.667 -4.359 1.734 + 1233TIP3 OH243322 1.492 -2.696 1.708 + 1233TIP3 H143323 1.431 -2.707 1.634 + 1233TIP3 H243324 1.492 -2.600 1.715 + 1233TIP3 OH243325 1.644 -4.126 1.447 + 1233TIP3 H143326 1.715 -4.160 1.390 + 1233TIP3 H243327 1.696 -4.075 1.513 + 1234TIP3 OH243328 2.170 -4.059 1.673 + 1234TIP3 H143329 2.174 -4.146 1.718 + 1234TIP3 H243330 2.180 -3.994 1.744 + 1234TIP3 OH243331 2.362 -2.514 1.521 + 1234TIP3 H143332 2.460 -2.512 1.515 + 1234TIP3 H243333 2.341 -2.578 1.452 + 1234TIP3 OH243334 3.014 -2.611 1.778 + 1234TIP3 H143335 2.989 -2.695 1.735 + 1234TIP3 H243336 3.006 -2.549 1.703 + 1234TIP3 OH243337 1.552 -4.180 2.928 + 1234TIP3 H143338 1.513 -4.259 2.968 + 1234TIP3 H243339 1.641 -4.214 2.909 + 1234TIP3 OH243340 1.849 -4.278 3.190 + 1234TIP3 H143341 1.935 -4.306 3.151 + 1234TIP3 H243342 1.823 -4.358 3.237 + 1234TIP3 OH243343 1.636 -2.605 1.388 + 1234TIP3 H143344 1.615 -2.572 1.476 + 1234TIP3 H243345 1.716 -2.657 1.402 + 1234TIP3 OH243346 2.961 -2.718 3.026 + 1234TIP3 H143347 2.891 -2.728 2.960 + 1234TIP3 H243348 2.977 -2.622 3.025 + 1234TIP3 OH243349 4.213 -3.458 2.344 + 1234TIP3 H143350 4.291 -3.430 2.395 + 1234TIP3 H243351 4.248 -3.459 2.254 + 1234TIP3 OH243352 3.514 -3.464 2.505 + 1234TIP3 H143353 3.515 -3.539 2.567 + 1234TIP3 H243354 3.588 -3.410 2.539 + 1234TIP3 OH243355 3.582 -2.999 2.352 + 1234TIP3 H143356 3.557 -3.091 2.328 + 1234TIP3 H243357 3.674 -3.013 2.377 + 1235TIP3 OH243358 3.279 -3.662 1.893 + 1235TIP3 H143359 3.241 -3.573 1.901 + 1235TIP3 H243360 3.207 -3.710 1.852 + 1235TIP3 OH243361 3.361 -3.414 2.078 + 1235TIP3 H143362 3.375 -3.497 2.127 + 1235TIP3 H243363 3.445 -3.404 2.031 + 1235TIP3 OH243364 4.120 -3.171 2.404 + 1235TIP3 H143365 4.146 -3.245 2.347 + 1235TIP3 H243366 4.204 -3.151 2.447 + 1235TIP3 OH243367 3.742 -3.941 2.155 + 1235TIP3 H143368 3.759 -3.856 2.110 + 1235TIP3 H243369 3.708 -3.993 2.079 + 1235TIP3 OH243370 3.411 -3.663 2.202 + 1235TIP3 H143371 3.473 -3.711 2.259 + 1235TIP3 H243372 3.420 -3.712 2.119 + 1235TIP3 OH243373 3.951 -3.529 2.151 + 1235TIP3 H143374 4.027 -3.580 2.185 + 1235TIP3 H243375 3.902 -3.598 2.103 + 1235TIP3 OH243376 3.620 -4.056 2.573 + 1235TIP3 H143377 3.588 -4.002 2.499 + 1235TIP3 H243378 3.553 -4.033 2.641 + 1235TIP3 OH243379 3.915 -3.275 2.583 + 1235TIP3 H143380 3.843 -3.214 2.607 + 1235TIP3 H243381 3.981 -3.215 2.544 + 1235TIP3 OH243382 3.584 -3.856 2.364 + 1235TIP3 H143383 3.647 -3.795 2.407 + 1235TIP3 H243384 3.640 -3.890 2.291 + 1235TIP3 OH243385 3.715 -3.084 2.653 + 1235TIP3 H143386 3.714 -2.991 2.622 + 1235TIP3 H243387 3.628 -3.086 2.697 + 1236TIP3 OH243388 3.348 -3.112 1.741 + 1236TIP3 H143389 3.327 -3.062 1.661 + 1236TIP3 H243390 3.364 -3.042 1.808 + 1236TIP3 OH243391 4.046 4.379 2.291 + 1236TIP3 H143392 4.045 4.283 2.306 + 1236TIP3 H243393 3.960 4.410 2.325 + 1236TIP3 OH243394 4.264 -3.433 1.743 + 1236TIP3 H143395 4.199 -3.361 1.732 + 1236TIP3 H243396 4.334 -3.403 1.685 + 1236TIP3 OH243397 4.287 -3.582 1.464 + 1236TIP3 H143398 4.369 -3.582 1.516 + 1236TIP3 H243399 4.297 -3.660 1.408 + 1236TIP3 OH243400 3.758 -3.339 2.042 + 1236TIP3 H143401 3.728 -3.382 1.960 + 1236TIP3 H243402 3.823 -3.403 2.075 + 1236TIP3 OH243403 3.898 -2.999 2.316 + 1236TIP3 H143404 3.888 -3.040 2.229 + 1236TIP3 H243405 3.977 -3.045 2.351 + 1236TIP3 OH243406 3.816 -3.457 2.390 + 1236TIP3 H143407 3.876 -3.458 2.312 + 1236TIP3 H243408 3.858 -3.391 2.448 + 1236TIP3 OH243409 3.902 -3.023 2.873 + 1236TIP3 H143410 3.851 -2.955 2.921 + 1236TIP3 H243411 3.840 -3.048 2.803 + 1236TIP3 OH243412 3.595 -3.390 2.790 + 1236TIP3 H143413 3.600 -3.327 2.864 + 1236TIP3 H243414 3.500 -3.395 2.774 + 1236TIP3 OH243415 4.251 -2.815 1.960 + 1236TIP3 H143416 4.299 -2.765 2.028 + 1236TIP3 H243417 4.199 -2.745 1.918 + 1237TIP3 OH243418 3.714 -2.811 2.954 + 1237TIP3 H143419 3.702 -2.802 2.857 + 1237TIP3 H243420 3.622 -2.825 2.984 + 1237TIP3 OH243421 3.649 -3.463 1.796 + 1237TIP3 H143422 3.630 -3.387 1.738 + 1237TIP3 H243423 3.583 -3.527 1.766 + 1237TIP3 OH243424 3.257 -3.195 2.666 + 1237TIP3 H143425 3.213 -3.194 2.579 + 1237TIP3 H243426 3.269 -3.291 2.682 + 1237TIP3 OH243427 3.262 -2.902 2.359 + 1237TIP3 H143428 3.354 -2.930 2.368 + 1237TIP3 H243429 3.253 -2.842 2.434 + 1237TIP3 OH243430 4.173 -2.921 2.823 + 1237TIP3 H143431 4.180 -2.832 2.861 + 1237TIP3 H243432 4.082 -2.948 2.845 + 1237TIP3 OH243433 4.176 -2.533 1.811 + 1237TIP3 H143434 4.207 -2.538 1.720 + 1237TIP3 H243435 4.212 -2.450 1.844 + 1237TIP3 OH243436 3.573 -2.622 1.979 + 1237TIP3 H143437 3.589 -2.669 2.063 + 1237TIP3 H243438 3.492 -2.665 1.948 + 1237TIP3 OH243439 3.477 -3.044 2.789 + 1237TIP3 H143440 3.500 -3.089 2.872 + 1237TIP3 H243441 3.399 -3.093 2.758 + 1237TIP3 OH243442 3.795 -4.219 2.382 + 1237TIP3 H143443 3.711 -4.238 2.339 + 1237TIP3 H243444 3.776 -4.135 2.425 + 1237TIP3 OH243445 4.223 -4.291 2.743 + 1237TIP3 H143446 4.251 -4.356 2.812 + 1237TIP3 H243447 4.131 -4.279 2.768 + 1238TIP3 OH243448 4.227 -3.991 1.464 + 1238TIP3 H143449 4.161 -4.003 1.534 + 1238TIP3 H243450 4.189 -4.050 1.396 + 1238TIP3 OH243451 3.778 -3.714 2.509 + 1238TIP3 H143452 3.718 -3.701 2.584 + 1238TIP3 H243453 3.788 -3.624 2.473 + 1238TIP3 OH243454 3.774 -3.711 1.999 + 1238TIP3 H143455 3.679 -3.717 1.982 + 1238TIP3 H243456 3.809 -3.726 1.909 + 1238TIP3 OH243457 4.293 -3.682 1.887 + 1238TIP3 H143458 4.266 -3.589 1.875 + 1238TIP3 H243459 4.317 -3.707 1.798 + 1238TIP3 OH243460 4.250 -3.626 3.029 + 1238TIP3 H143461 4.193 -3.706 3.041 + 1238TIP3 H243462 4.337 -3.670 3.032 + 1238TIP3 OH243463 3.517 -3.697 2.692 + 1238TIP3 H143464 3.547 -3.669 2.780 + 1238TIP3 H243465 3.478 -3.784 2.712 + 1238TIP3 OH243466 3.861 -3.939 1.352 + 1238TIP3 H143467 3.821 -3.978 1.431 + 1238TIP3 H243468 3.784 -3.924 1.294 + 1238TIP3 OH243469 3.197 -3.956 2.057 + 1238TIP3 H143470 3.255 -3.957 2.135 + 1238TIP3 H243471 3.252 -3.993 1.987 + 1238TIP3 OH243472 3.358 -3.910 1.629 + 1238TIP3 H143473 3.411 -3.860 1.564 + 1238TIP3 H243474 3.286 -3.847 1.646 + 1238TIP3 OH243475 4.350 -3.572 2.634 + 1238TIP3 H143476 4.380 -3.638 2.567 + 1238TIP3 H243477 4.272 -3.617 2.669 + 1239TIP3 OH243478 4.047 -3.972 2.097 + 1239TIP3 H143479 3.955 -3.963 2.126 + 1239TIP3 H243480 4.095 -3.957 2.180 + 1239TIP3 OH243481 3.507 -3.827 1.968 + 1239TIP3 H143482 3.427 -3.798 1.921 + 1239TIP3 H243483 3.535 -3.908 1.920 + 1239TIP3 OH243484 3.865 -3.791 1.736 + 1239TIP3 H143485 3.961 -3.788 1.741 + 1239TIP3 H243486 3.843 -3.731 1.662 + 1239TIP3 OH243487 3.722 -3.670 1.511 + 1239TIP3 H143488 3.662 -3.694 1.439 + 1239TIP3 H243489 3.804 -3.653 1.461 + 1239TIP3 OH243490 3.576 -3.204 3.014 + 1239TIP3 H143491 3.648 -3.193 3.079 + 1239TIP3 H243492 3.501 -3.176 3.068 + 1239TIP3 OH243493 4.141 -3.736 2.239 + 1239TIP3 H143494 4.220 -3.770 2.197 + 1239TIP3 H243495 4.164 -3.743 2.333 + 1239TIP3 OH243496 3.668 -4.066 1.907 + 1239TIP3 H143497 3.622 -4.152 1.917 + 1239TIP3 H243498 3.750 -4.092 1.864 + 1239TIP3 OH243499 4.048 -3.859 2.513 + 1239TIP3 H143500 3.979 -3.792 2.496 + 1239TIP3 H243501 4.101 -3.816 2.582 + 1239TIP3 OH243502 4.073 -3.225 1.701 + 1239TIP3 H143503 3.995 -3.271 1.664 + 1239TIP3 H243504 4.049 -3.214 1.796 + 1239TIP3 OH243505 4.205 -3.224 2.824 + 1239TIP3 H143506 4.184 -3.233 2.917 + 1239TIP3 H243507 4.214 -3.128 2.812 + 1240TIP3 OH243508 3.579 -3.271 2.279 + 1240TIP3 H143509 3.635 -3.281 2.200 + 1240TIP3 H243510 3.590 -3.357 2.322 + 1240TIP3 OH243511 4.287 -3.082 1.597 + 1240TIP3 H143512 4.260 -2.993 1.627 + 1240TIP3 H243513 4.211 -3.135 1.629 + 1240TIP3 OH243514 3.305 -3.443 2.803 + 1240TIP3 H143515 3.326 -3.491 2.885 + 1240TIP3 H243516 3.247 -3.504 2.754 + 1240TIP3 OH243517 4.001 -3.494 3.007 + 1240TIP3 H143518 3.967 -3.523 2.921 + 1240TIP3 H243519 4.096 -3.518 2.999 + 1240TIP3 OH243520 3.815 -2.943 2.003 + 1240TIP3 H143521 3.858 -2.857 1.992 + 1240TIP3 H243522 3.723 -2.922 1.982 + 1240TIP3 OH243523 3.415 -3.463 1.466 + 1240TIP3 H143524 3.473 -3.394 1.505 + 1240TIP3 H243525 3.328 -3.435 1.498 + 1240TIP3 OH243526 3.994 -3.174 1.964 + 1240TIP3 H143527 3.968 -3.082 1.980 + 1240TIP3 H243528 3.923 -3.223 2.008 + 1240TIP3 OH243529 4.020 -2.743 2.606 + 1240TIP3 H143530 4.078 -2.672 2.572 + 1240TIP3 H243531 4.083 -2.796 2.655 + 1240TIP3 OH243532 3.859 -2.652 1.924 + 1240TIP3 H143533 3.764 -2.637 1.936 + 1240TIP3 H243534 3.896 -2.565 1.949 + 1240TIP3 OH243535 3.435 -3.959 2.768 + 1240TIP3 H143536 3.344 -3.941 2.736 + 1240TIP3 H243537 3.420 -4.046 2.810 + 1241TIP3 OH243538 3.416 -2.802 2.604 + 1241TIP3 H143539 3.442 -2.892 2.627 + 1241TIP3 H243540 3.424 -2.759 2.691 + 1241TIP3 OH243541 3.993 -2.933 1.309 + 1241TIP3 H143542 4.029 -3.008 1.258 + 1241TIP3 H243543 3.957 -2.978 1.387 + 1241TIP3 OH243544 3.885 -2.990 1.584 + 1241TIP3 H143545 3.934 -3.041 1.651 + 1241TIP3 H243546 3.899 -2.898 1.614 + 1241TIP3 OH243547 3.566 -3.241 1.619 + 1241TIP3 H143548 3.493 -3.203 1.672 + 1241TIP3 H243549 3.614 -3.161 1.591 + 1241TIP3 OH243550 4.329 -3.932 2.679 + 1241TIP3 H143551 4.393 -4.004 2.667 + 1241TIP3 H243552 4.268 -3.960 2.609 + 1241TIP3 OH243553 4.169 -2.823 1.637 + 1241TIP3 H143554 4.088 -2.772 1.657 + 1241TIP3 H243555 4.209 -2.770 1.568 + 1241TIP3 OH243556 4.118 -3.879 1.847 + 1241TIP3 H143557 4.186 -3.813 1.872 + 1241TIP3 H243558 4.085 -3.900 1.937 + 1241TIP3 OH243559 4.149 -3.762 2.775 + 1241TIP3 H143560 4.185 -3.704 2.842 + 1241TIP3 H243561 4.220 -3.828 2.762 + 1241TIP3 OH243562 4.200 -4.171 1.968 + 1241TIP3 H143563 4.172 -4.085 2.007 + 1241TIP3 H243564 4.272 -4.145 1.908 + 1241TIP3 OH243565 3.894 -2.717 1.641 + 1241TIP3 H143566 3.890 -2.635 1.589 + 1241TIP3 H243567 3.882 -2.683 1.732 + 1242TIP3 OH243568 3.766 -4.051 1.595 + 1242TIP3 H143569 3.767 -3.967 1.645 + 1242TIP3 H243570 3.856 -4.083 1.614 + 1242TIP3 OH243571 3.611 -2.959 1.495 + 1242TIP3 H143572 3.685 -2.912 1.537 + 1242TIP3 H243573 3.660 -3.011 1.429 + 1242TIP3 OH243574 3.423 -3.745 1.408 + 1242TIP3 H143575 3.435 -3.650 1.430 + 1242TIP3 H243576 3.338 -3.744 1.363 + 1242TIP3 OH243577 3.443 -4.241 2.306 + 1242TIP3 H143578 3.476 -4.241 2.215 + 1242TIP3 H243579 3.459 -4.335 2.328 + 1242TIP3 OH243580 3.405 -2.890 1.913 + 1242TIP3 H143581 3.328 -2.838 1.940 + 1242TIP3 H243582 3.441 -2.836 1.841 + 1242TIP3 OH243583 3.376 -2.630 3.018 + 1242TIP3 H143584 3.391 -2.613 3.112 + 1242TIP3 H243585 3.286 -2.665 3.016 + 1242TIP3 OH243586 3.815 -2.693 3.208 + 1242TIP3 H143587 3.883 -2.760 3.227 + 1242TIP3 H243588 3.791 -2.718 3.117 + 1242TIP3 OH243589 4.230 -2.768 1.342 + 1242TIP3 H143590 4.147 -2.821 1.341 + 1242TIP3 H243591 4.294 -2.840 1.327 + 1242TIP3 OH243592 3.315 -3.247 3.150 + 1242TIP3 H143593 3.349 -3.322 3.100 + 1242TIP3 H243594 3.256 -3.204 3.085 + 1242TIP3 OH243595 3.763 -3.192 1.342 + 1242TIP3 H143596 3.780 -3.252 1.417 + 1242TIP3 H243597 3.848 -3.196 1.295 + 1243TIP3 OH243598 4.008 -3.214 3.073 + 1243TIP3 H143599 3.979 -3.181 2.986 + 1243TIP3 H243600 4.015 -3.310 3.058 + 1243TIP3 OH243601 4.260 -3.060 1.298 + 1243TIP3 H143602 4.278 -3.050 1.393 + 1243TIP3 H243603 4.244 -3.155 1.291 + 1243TIP3 OH243604 3.411 -3.533 3.063 + 1243TIP3 H143605 3.492 -3.586 3.055 + 1243TIP3 H243606 3.422 -3.499 3.153 + 1243TIP3 OH243607 3.870 -3.386 1.573 + 1243TIP3 H143608 3.809 -3.437 1.628 + 1243TIP3 H243609 3.902 -3.455 1.512 + 1243TIP3 OH243610 3.795 -3.605 2.803 + 1243TIP3 H143611 3.739 -3.526 2.818 + 1243TIP3 H243612 3.854 -3.574 2.733 + 1243TIP3 OH243613 3.978 -3.585 1.404 + 1243TIP3 H143614 3.969 -3.579 1.308 + 1243TIP3 H243615 4.074 -3.573 1.415 + 1243TIP3 OH243616 4.284 -3.359 3.172 + 1243TIP3 H143617 4.355 -3.390 3.115 + 1243TIP3 H243618 4.266 -3.439 3.224 + 1243TIP3 OH243619 3.851 -3.880 2.915 + 1243TIP3 H143620 3.865 -3.943 2.842 + 1243TIP3 H243621 3.840 -3.797 2.866 + 1243TIP3 OH243622 3.890 -4.037 2.652 + 1243TIP3 H143623 3.943 -3.978 2.593 + 1243TIP3 H243624 3.799 -4.023 2.619 + 1243TIP3 OH243625 4.066 -3.493 2.690 + 1243TIP3 H143626 4.136 -3.492 2.624 + 1243TIP3 H243627 4.029 -3.404 2.678 + 1244TIP3 OH243628 3.666 -3.695 3.093 + 1244TIP3 H143629 3.621 -3.782 3.093 + 1244TIP3 H243630 3.749 -3.717 3.049 + 1244TIP3 OH243631 3.932 -4.273 2.778 + 1244TIP3 H143632 3.950 -4.186 2.737 + 1244TIP3 H243633 3.839 -4.281 2.753 + 1244TIP3 OH243634 4.105 -3.855 3.069 + 1244TIP3 H143635 4.070 -3.886 3.154 + 1244TIP3 H243636 4.030 -3.876 3.011 + 1244TIP3 OH243637 3.549 -3.956 3.083 + 1244TIP3 H143638 3.525 -4.016 3.010 + 1244TIP3 H243639 3.506 -3.998 3.159 + 1244TIP3 OH243640 4.051 -4.153 3.183 + 1244TIP3 H143641 4.027 -4.234 3.134 + 1244TIP3 H243642 3.969 -4.102 3.183 + 1244TIP3 OH243643 3.955 -2.459 1.514 + 1244TIP3 H143644 4.051 -2.458 1.520 + 1244TIP3 H243645 3.941 -2.417 1.429 + 1244TIP3 OH243646 3.334 -3.020 1.464 + 1244TIP3 H143647 3.430 -3.002 1.478 + 1244TIP3 H243648 3.336 -3.099 1.407 + 1244TIP3 OH243649 3.233 -2.500 1.938 + 1244TIP3 H143650 3.162 -2.538 1.884 + 1244TIP3 H243651 3.243 -2.569 2.007 + 1244TIP3 OH243652 3.273 -2.698 2.136 + 1244TIP3 H143653 3.243 -2.785 2.168 + 1244TIP3 H243654 3.305 -2.662 2.220 + 1244TIP3 OH243655 3.280 -3.368 2.377 + 1244TIP3 H143656 3.304 -3.359 2.284 + 1244TIP3 H243657 3.368 -3.386 2.417 + 1245TIP3 OH243658 3.258 -3.825 3.041 + 1245TIP3 H143659 3.348 -3.841 3.010 + 1245TIP3 H243660 3.216 -3.911 3.024 + 1245TIP3 OH243661 3.341 -3.991 2.299 + 1245TIP3 H143662 3.374 -4.083 2.309 + 1245TIP3 H243663 3.417 -3.940 2.333 + 1245TIP3 OH243664 3.203 -3.729 2.402 + 1245TIP3 H143665 3.260 -3.735 2.323 + 1245TIP3 H243666 3.241 -3.652 2.446 + 1245TIP3 OH243667 3.256 -4.102 1.806 + 1245TIP3 H143668 3.161 -4.094 1.786 + 1245TIP3 H243669 3.296 -4.034 1.748 + 1245TIP3 OH243670 3.230 -4.124 2.661 + 1245TIP3 H143671 3.234 -4.218 2.686 + 1245TIP3 H243672 3.214 -4.131 2.566 + 1245TIP3 OH243673 3.443 -2.928 3.094 + 1245TIP3 H143674 3.388 -2.888 3.024 + 1245TIP3 H243675 3.413 -2.881 3.172 + 1245TIP3 OH243676 3.742 -2.799 2.657 + 1245TIP3 H143677 3.707 -2.714 2.624 + 1245TIP3 H243678 3.837 -2.786 2.639 + 1245TIP3 OH243679 4.220 -2.634 2.947 + 1245TIP3 H143680 4.204 -2.671 3.035 + 1245TIP3 H243681 4.314 -2.613 2.953 + 1245TIP3 OH243682 3.472 -2.498 2.684 + 1245TIP3 H143683 3.402 -2.440 2.649 + 1245TIP3 H243684 3.448 -2.499 2.777 + 1245TIP3 OH243685 3.727 -2.521 2.549 + 1245TIP3 H143686 3.641 -2.507 2.593 + 1245TIP3 H243687 3.726 -2.454 2.480 + 1246TIP3 OH243688 4.196 -2.548 2.503 + 1246TIP3 H143689 4.178 -2.499 2.421 + 1246TIP3 H243690 4.258 -2.490 2.549 + 1246TIP3 OH243691 3.437 -2.621 2.383 + 1246TIP3 H143692 3.432 -2.668 2.470 + 1246TIP3 H243693 3.511 -2.668 2.342 + 1246TIP3 OH243694 3.638 -2.748 2.227 + 1246TIP3 H143695 3.621 -2.841 2.255 + 1246TIP3 H243696 3.728 -2.734 2.261 + 1246TIP3 OH243697 3.912 -2.699 2.318 + 1246TIP3 H143698 3.934 -2.791 2.295 + 1246TIP3 H243699 3.921 -2.702 2.414 + 1246TIP3 OH243700 4.255 -4.141 2.255 + 1246TIP3 H143701 4.179 -4.199 2.270 + 1246TIP3 H243702 4.291 -4.176 2.173 + 1246TIP3 OH243703 3.478 -4.283 1.980 + 1246TIP3 H143704 3.387 -4.306 1.957 + 1246TIP3 H243705 3.512 -4.366 2.016 + 1246TIP3 OH243706 3.338 -4.291 1.603 + 1246TIP3 H143707 3.382 -4.243 1.531 + 1246TIP3 H243708 3.299 -4.217 1.653 + 1246TIP3 OH243709 3.937 -4.252 1.981 + 1246TIP3 H143710 4.030 -4.224 1.991 + 1246TIP3 H243711 3.919 -4.288 2.069 + 1246TIP3 OH243712 3.381 -2.696 1.707 + 1246TIP3 H143713 3.316 -2.709 1.637 + 1246TIP3 H243714 3.377 -2.600 1.716 + 1246TIP3 OH243715 3.528 -4.128 1.447 + 1246TIP3 H143716 3.598 -4.161 1.388 + 1246TIP3 H243717 3.581 -4.074 1.509 + 1247TIP3 OH243718 4.050 -4.071 1.670 + 1247TIP3 H143719 4.065 -4.153 1.720 + 1247TIP3 H243720 4.062 -4.002 1.739 + 1247TIP3 OH243721 4.262 -2.530 1.515 + 1247TIP3 H143722 4.351 -2.495 1.499 + 1247TIP3 H243723 4.250 -2.592 1.441 + 1247TIP3 OH243724 3.439 -4.180 2.925 + 1247TIP3 H143725 3.397 -4.261 2.957 + 1247TIP3 H243726 3.529 -4.214 2.911 + 1247TIP3 OH243727 3.731 -4.278 3.191 + 1247TIP3 H143728 3.818 -4.305 3.154 + 1247TIP3 H243729 3.706 -4.358 3.239 + 1247TIP3 OH243730 3.526 -2.597 1.388 + 1247TIP3 H143731 3.499 -2.577 1.478 + 1247TIP3 H243732 3.599 -2.660 1.402 + 1247TIP3 OH243733 -3.159 -1.480 2.030 + 1247TIP3 H143734 -3.164 -1.383 2.035 + 1247TIP3 H243735 -3.235 -1.500 1.973 + 1247TIP3 OH243736 -3.273 -1.537 2.338 + 1247TIP3 H143737 -3.276 -1.595 2.415 + 1247TIP3 H243738 -3.300 -1.598 2.267 + 1247TIP3 OH243739 -4.027 -1.577 2.501 + 1247TIP3 H143740 -4.031 -1.650 2.565 + 1247TIP3 H243741 -3.957 -1.522 2.540 + 1247TIP3 OH243742 -2.904 -1.253 2.171 + 1247TIP3 H143743 -2.940 -1.331 2.215 + 1247TIP3 H243744 -2.879 -1.198 2.246 + 1247TIP3 OH243745 -3.952 -1.115 2.359 + 1247TIP3 H143746 -3.977 -1.208 2.343 + 1247TIP3 H243747 -3.862 -1.124 2.393 + 1248TIP3 OH243748 -4.215 -1.740 1.767 + 1248TIP3 H143749 -4.239 -1.664 1.821 + 1248TIP3 H243750 -4.296 -1.793 1.773 + 1248TIP3 OH243751 -4.206 -1.547 2.052 + 1248TIP3 H143752 -4.185 -1.600 2.130 + 1248TIP3 H243753 -4.126 -1.495 2.040 + 1248TIP3 OH243754 -3.171 -0.747 2.211 + 1248TIP3 H143755 -3.126 -0.832 2.214 + 1248TIP3 H243756 -3.218 -0.747 2.296 + 1248TIP3 OH243757 -3.433 -1.293 2.397 + 1248TIP3 H143758 -3.398 -1.364 2.341 + 1248TIP3 H243759 -3.355 -1.276 2.453 + 1248TIP3 OH243760 -2.561 -2.133 2.457 + 1248TIP3 H143761 -2.533 -2.073 2.528 + 1248TIP3 H243762 -2.499 -2.108 2.386 + 1248TIP3 OH243763 -3.098 -1.851 2.445 + 1248TIP3 H143764 -3.083 -1.947 2.451 + 1248TIP3 H243765 -3.105 -1.839 2.349 + 1248TIP3 OH243766 -3.800 -2.052 2.152 + 1248TIP3 H143767 -3.784 -1.967 2.106 + 1248TIP3 H243768 -3.834 -2.105 2.078 + 1248TIP3 OH243769 -3.014 -2.033 1.985 + 1248TIP3 H143770 -2.955 -2.076 2.051 + 1248TIP3 H243771 -2.948 -1.991 1.928 + 1248TIP3 OH243772 -4.140 -1.782 2.207 + 1248TIP3 H143773 -4.077 -1.819 2.271 + 1248TIP3 H243774 -4.117 -1.833 2.127 + 1248TIP3 OH243775 -3.594 -1.640 2.152 + 1248TIP3 H143776 -3.523 -1.694 2.191 + 1248TIP3 H243777 -3.644 -1.706 2.102 + 1249TIP3 OH243778 -2.487 -1.997 2.706 + 1249TIP3 H143779 -2.546 -1.925 2.677 + 1249TIP3 H243780 -2.507 -2.000 2.800 + 1249TIP3 OH243781 -3.918 -2.169 2.569 + 1249TIP3 H143782 -3.964 -2.126 2.496 + 1249TIP3 H243783 -3.981 -2.153 2.642 + 1249TIP3 OH243784 -3.177 -1.201 1.910 + 1249TIP3 H143785 -3.198 -1.225 1.819 + 1249TIP3 H243786 -3.220 -1.115 1.921 + 1249TIP3 OH243787 -3.662 -1.353 2.588 + 1249TIP3 H143788 -3.726 -1.289 2.623 + 1249TIP3 H243789 -3.594 -1.294 2.554 + 1249TIP3 OH243790 -2.832 -2.110 2.187 + 1249TIP3 H143791 -2.869 -2.171 2.252 + 1249TIP3 H243792 -2.778 -2.052 2.243 + 1249TIP3 OH243793 -3.958 -1.963 2.360 + 1249TIP3 H143794 -3.893 -1.908 2.408 + 1249TIP3 H243795 -3.900 -2.001 2.290 + 1249TIP3 OH243796 -4.184 -1.237 1.746 + 1249TIP3 H143797 -4.263 -1.215 1.692 + 1249TIP3 H243798 -4.189 -1.171 1.818 + 1249TIP3 OH243799 -2.848 -1.013 2.346 + 1249TIP3 H143800 -2.933 -1.037 2.391 + 1249TIP3 H243801 -2.805 -0.962 2.416 + 1249TIP3 OH243802 -2.818 -2.194 2.572 + 1249TIP3 H143803 -2.895 -2.157 2.525 + 1249TIP3 H243804 -2.746 -2.176 2.510 + 1249TIP3 OH243805 -3.505 -2.424 2.277 + 1249TIP3 H143806 -3.528 -2.518 2.271 + 1249TIP3 H243807 -3.588 -2.386 2.314 + 1250TIP3 OH243808 -2.882 -1.062 1.967 + 1250TIP3 H143809 -2.907 -1.097 1.879 + 1250TIP3 H243810 -2.897 -1.143 2.020 + 1250TIP3 OH243811 -2.725 -1.215 2.786 + 1250TIP3 H143812 -2.731 -1.284 2.716 + 1250TIP3 H243813 -2.698 -1.136 2.737 + 1250TIP3 OH243814 -3.295 -1.527 1.756 + 1250TIP3 H143815 -3.361 -1.470 1.714 + 1250TIP3 H243816 -3.223 -1.525 1.690 + 1250TIP3 OH243817 -3.267 -1.712 1.465 + 1250TIP3 H143818 -3.195 -1.678 1.521 + 1250TIP3 H243819 -3.217 -1.767 1.404 + 1250TIP3 OH243820 -2.546 -1.603 2.581 + 1250TIP3 H143821 -2.617 -1.536 2.590 + 1250TIP3 H243822 -2.498 -1.569 2.503 + 1250TIP3 OH243823 -2.944 -1.528 1.862 + 1250TIP3 H143824 -3.013 -1.509 1.929 + 1250TIP3 H243825 -2.884 -1.586 1.912 + 1250TIP3 OH243826 -2.961 -1.674 2.746 + 1250TIP3 H143827 -2.956 -1.593 2.798 + 1250TIP3 H243828 -3.028 -1.647 2.682 + 1250TIP3 OH243829 -3.780 -1.450 2.039 + 1250TIP3 H143830 -3.815 -1.495 1.959 + 1250TIP3 H243831 -3.718 -1.516 2.075 + 1250TIP3 OH243832 -3.645 -1.110 2.308 + 1250TIP3 H143833 -3.655 -1.157 2.224 + 1250TIP3 H243834 -3.571 -1.159 2.350 + 1250TIP3 OH243835 -3.724 -1.561 2.397 + 1250TIP3 H143836 -3.664 -1.557 2.320 + 1250TIP3 H243837 -3.689 -1.490 2.455 + 1251TIP3 OH243838 -3.110 -1.023 2.448 + 1251TIP3 H143839 -3.133 -0.954 2.514 + 1251TIP3 H243840 -3.150 -1.102 2.488 + 1251TIP3 OH243841 -3.049 -1.577 1.603 + 1251TIP3 H143842 -2.999 -1.556 1.685 + 1251TIP3 H243843 -2.994 -1.533 1.534 + 1251TIP3 OH243844 -3.956 -1.516 2.794 + 1251TIP3 H143845 -3.943 -1.445 2.860 + 1251TIP3 H243846 -4.051 -1.506 2.778 + 1251TIP3 OH243847 -3.274 -0.909 1.964 + 1251TIP3 H143848 -3.273 -0.881 2.056 + 1251TIP3 H243849 -3.348 -0.856 1.929 + 1251TIP3 OH243850 -2.705 -2.411 1.559 + 1251TIP3 H143851 -2.791 -2.399 1.602 + 1251TIP3 H243852 -2.668 -2.321 1.561 + 1251TIP3 OH243853 -3.894 -1.578 1.796 + 1251TIP3 H143854 -3.914 -1.502 1.739 + 1251TIP3 H243855 -3.961 -1.643 1.767 + 1251TIP3 OH243856 -4.273 -1.291 2.651 + 1251TIP3 H143857 -4.291 -1.325 2.562 + 1251TIP3 H243858 -4.296 -1.367 2.707 + 1251TIP3 OH243859 -4.281 -1.015 2.344 + 1251TIP3 H143860 -4.198 -1.059 2.367 + 1251TIP3 H243861 -4.300 -0.968 2.426 + 1251TIP3 OH243862 -2.444 -0.956 2.936 + 1251TIP3 H143863 -2.453 -1.052 2.922 + 1251TIP3 H243864 -2.534 -0.933 2.967 + 1251TIP3 OH243865 -3.391 -1.047 2.821 + 1251TIP3 H143866 -3.383 -0.953 2.845 + 1251TIP3 H243867 -3.488 -1.044 2.801 + 1252TIP3 OH243868 -3.364 -0.641 1.819 + 1252TIP3 H143869 -3.347 -0.650 1.725 + 1252TIP3 H243870 -3.334 -0.552 1.841 + 1252TIP3 OH243871 -3.976 -0.740 1.980 + 1252TIP3 H143872 -3.951 -0.783 2.064 + 1252TIP3 H243873 -4.055 -0.792 1.958 + 1252TIP3 OH243874 -3.007 -0.741 1.506 + 1252TIP3 H143875 -2.969 -0.818 1.461 + 1252TIP3 H243876 -3.002 -0.770 1.599 + 1252TIP3 OH243877 -3.071 -0.758 1.812 + 1252TIP3 H143878 -3.167 -0.759 1.826 + 1252TIP3 H243879 -3.049 -0.841 1.854 + 1252TIP3 OH243880 -2.765 -1.820 2.978 + 1252TIP3 H143881 -2.815 -1.782 2.905 + 1252TIP3 H243882 -2.759 -1.914 2.950 + 1252TIP3 OH243883 -4.034 -1.172 2.748 + 1252TIP3 H143884 -4.005 -1.191 2.839 + 1252TIP3 H243885 -4.122 -1.211 2.740 + 1252TIP3 OH243886 -3.748 -2.309 2.368 + 1252TIP3 H143887 -3.830 -2.317 2.317 + 1252TIP3 H243888 -3.772 -2.235 2.427 + 1252TIP3 OH243889 -3.311 -2.349 2.736 + 1252TIP3 H143890 -3.258 -2.405 2.796 + 1252TIP3 H243891 -3.401 -2.385 2.744 + 1252TIP3 OH243892 -2.994 -1.971 2.784 + 1252TIP3 H143893 -3.055 -1.987 2.858 + 1252TIP3 H243894 -3.002 -1.875 2.769 + 1252TIP3 OH243895 -2.880 -1.479 1.398 + 1252TIP3 H143896 -2.897 -1.498 1.304 + 1252TIP3 H243897 -2.788 -1.451 1.396 + 1253TIP3 OH243898 -3.333 -2.097 1.459 + 1253TIP3 H143899 -3.379 -2.115 1.542 + 1253TIP3 H243900 -3.370 -2.167 1.402 + 1253TIP3 OH243901 -3.763 -1.827 2.508 + 1253TIP3 H143902 -3.821 -1.817 2.585 + 1253TIP3 H243903 -3.754 -1.735 2.476 + 1253TIP3 OH243904 -3.769 -1.824 1.997 + 1253TIP3 H143905 -3.864 -1.828 1.977 + 1253TIP3 H243906 -3.732 -1.840 1.908 + 1253TIP3 OH243907 -3.207 -1.765 1.876 + 1253TIP3 H143908 -3.248 -1.683 1.839 + 1253TIP3 H243909 -3.138 -1.782 1.810 + 1253TIP3 OH243910 -3.288 -1.746 3.011 + 1253TIP3 H143911 -3.338 -1.823 3.047 + 1253TIP3 H243912 -3.200 -1.759 3.050 + 1253TIP3 OH243913 -3.122 -1.826 2.152 + 1253TIP3 H143914 -3.151 -1.770 2.078 + 1253TIP3 H243915 -3.098 -1.907 2.103 + 1253TIP3 OH243916 -4.023 -1.816 2.690 + 1253TIP3 H143917 -4.002 -1.771 2.773 + 1253TIP3 H243918 -4.050 -1.903 2.721 + 1253TIP3 OH243919 -3.688 -2.047 1.355 + 1253TIP3 H143920 -3.726 -2.092 1.433 + 1253TIP3 H243921 -3.764 -2.041 1.296 + 1253TIP3 OH243922 -4.322 -2.054 2.052 + 1253TIP3 H143923 -4.311 -2.073 2.146 + 1253TIP3 H243924 -4.274 -2.126 2.011 + 1253TIP3 OH243925 -4.210 -2.013 1.639 + 1253TIP3 H143926 -4.147 -1.984 1.570 + 1253TIP3 H243927 -4.289 -1.968 1.611 + 1254TIP3 OH243928 -3.213 -1.657 2.601 + 1254TIP3 H143929 -3.170 -1.729 2.550 + 1254TIP3 H243930 -3.253 -1.707 2.674 + 1254TIP3 OH243931 -3.490 -2.062 2.101 + 1254TIP3 H143932 -3.585 -2.069 2.124 + 1254TIP3 H243933 -3.448 -2.083 2.186 + 1254TIP3 OH243934 -4.042 -1.937 1.962 + 1254TIP3 H143935 -4.115 -1.924 1.900 + 1254TIP3 H243936 -4.001 -2.019 1.930 + 1254TIP3 OH243937 -3.672 -1.905 1.737 + 1254TIP3 H143938 -3.575 -1.901 1.742 + 1254TIP3 H243939 -3.694 -1.846 1.663 + 1254TIP3 OH243940 -3.052 -2.149 2.403 + 1254TIP3 H143941 -3.117 -2.148 2.476 + 1254TIP3 H243942 -3.107 -2.183 2.331 + 1254TIP3 OH243943 -3.826 -1.778 1.513 + 1254TIP3 H143944 -3.883 -1.814 1.443 + 1254TIP3 H243945 -3.744 -1.761 1.463 + 1254TIP3 OH243946 -2.751 -0.572 3.068 + 1254TIP3 H143947 -2.728 -0.526 2.985 + 1254TIP3 H243948 -2.681 -0.540 3.127 + 1254TIP3 OH243949 -3.953 -1.322 3.014 + 1254TIP3 H143950 -3.892 -1.303 3.088 + 1254TIP3 H243951 -4.038 -1.298 3.056 + 1254TIP3 OH243952 -3.389 -1.808 2.283 + 1254TIP3 H143953 -3.316 -1.851 2.236 + 1254TIP3 H243954 -3.405 -1.871 2.357 + 1254TIP3 OH243955 -3.874 -2.171 1.908 + 1254TIP3 H143956 -3.915 -2.258 1.911 + 1254TIP3 H243957 -3.792 -2.191 1.859 + 1255TIP3 OH243958 -3.493 -1.964 2.506 + 1255TIP3 H143959 -3.569 -1.904 2.507 + 1255TIP3 H243960 -3.443 -1.936 2.586 + 1255TIP3 OH243961 -3.481 -1.319 1.696 + 1255TIP3 H143962 -3.555 -1.373 1.661 + 1255TIP3 H243963 -3.497 -1.320 1.793 + 1255TIP3 OH243964 -2.756 -1.403 2.571 + 1255TIP3 H143965 -2.705 -1.357 2.501 + 1255TIP3 H243966 -2.840 -1.423 2.526 + 1255TIP3 OH243967 -3.063 -2.046 1.481 + 1255TIP3 H143968 -3.161 -2.042 1.470 + 1255TIP3 H243969 -3.043 -1.966 1.533 + 1255TIP3 OH243970 -3.310 -1.316 2.826 + 1255TIP3 H143971 -3.343 -1.349 2.911 + 1255TIP3 H243972 -3.345 -1.225 2.826 + 1255TIP3 OH243973 -2.994 -1.853 1.683 + 1255TIP3 H143974 -2.905 -1.874 1.718 + 1255TIP3 H243975 -2.978 -1.772 1.632 + 1255TIP3 OH243976 -3.983 -1.400 2.263 + 1255TIP3 H143977 -3.910 -1.400 2.199 + 1255TIP3 H243978 -3.960 -1.475 2.320 + 1255TIP3 OH243979 -3.236 -1.188 1.592 + 1255TIP3 H143980 -3.263 -1.103 1.629 + 1255TIP3 H243981 -3.311 -1.245 1.615 + 1255TIP3 OH243982 -4.244 -1.540 2.830 + 1255TIP3 H143983 -4.232 -1.603 2.904 + 1255TIP3 H243984 -4.290 -1.595 2.763 + 1255TIP3 OH243985 -3.540 -1.604 3.005 + 1255TIP3 H143986 -3.581 -1.631 2.921 + 1255TIP3 H243987 -3.448 -1.631 2.992 + 1256TIP3 OH243988 -3.092 -1.056 2.775 + 1256TIP3 H143989 -3.190 -1.057 2.770 + 1256TIP3 H243990 -3.078 -1.038 2.869 + 1256TIP3 OH243991 -2.539 -1.851 1.653 + 1256TIP3 H143992 -2.588 -1.877 1.573 + 1256TIP3 H243993 -2.524 -1.757 1.630 + 1256TIP3 OH243994 -2.490 -1.254 2.934 + 1256TIP3 H143995 -2.584 -1.233 2.915 + 1256TIP3 H243996 -2.457 -1.273 2.844 + 1256TIP3 OH243997 -2.695 -1.002 1.666 + 1256TIP3 H143998 -2.723 -1.088 1.699 + 1256TIP3 H243999 -2.661 -1.024 1.579 + 1256TIP3 OH244000 -2.987 -1.463 2.399 + 1256TIP3 H144001 -3.080 -1.478 2.377 + 1256TIP3 H244002 -2.945 -1.538 2.351 + 1256TIP3 OH244003 -3.726 -1.059 1.993 + 1256TIP3 H144004 -3.688 -0.970 1.997 + 1256TIP3 H244005 -3.820 -1.039 1.985 + 1256TIP3 OH244006 -4.156 -1.559 1.475 + 1256TIP3 H144007 -4.081 -1.508 1.512 + 1256TIP3 H244008 -4.228 -1.498 1.492 + 1256TIP3 OH244009 -3.542 -1.285 1.971 + 1256TIP3 H144010 -3.580 -1.196 1.980 + 1256TIP3 H244011 -3.613 -1.339 2.009 + 1256TIP3 OH244012 -3.680 -0.765 1.923 + 1256TIP3 H144013 -3.776 -0.756 1.936 + 1256TIP3 H244014 -3.648 -0.677 1.951 + 1256TIP3 OH244015 -3.184 -1.285 2.558 + 1256TIP3 H144016 -3.217 -1.308 2.647 + 1256TIP3 H244017 -3.114 -1.350 2.545 + 1257TIP3 OH244018 -2.976 -1.130 1.454 + 1257TIP3 H144019 -2.923 -1.179 1.518 + 1257TIP3 H244020 -3.064 -1.162 1.477 + 1257TIP3 OH244021 -2.889 -0.833 2.795 + 1257TIP3 H144022 -2.970 -0.876 2.760 + 1257TIP3 H244023 -2.882 -0.753 2.740 + 1257TIP3 OH244024 -4.100 -2.084 2.771 + 1257TIP3 H144025 -4.185 -2.049 2.741 + 1257TIP3 H244026 -4.122 -2.171 2.810 + 1257TIP3 OH244027 -2.866 -1.272 1.704 + 1257TIP3 H144028 -2.904 -1.349 1.749 + 1257TIP3 H244029 -2.772 -1.296 1.703 + 1257TIP3 OH244030 -4.127 -0.922 2.625 + 1257TIP3 H144031 -4.090 -1.012 2.628 + 1257TIP3 H244032 -4.075 -0.883 2.696 + 1257TIP3 OH244033 -3.545 -1.049 1.311 + 1257TIP3 H144034 -3.516 -1.123 1.255 + 1257TIP3 H244035 -3.588 -1.096 1.384 + 1257TIP3 OH244036 -3.664 -1.100 1.582 + 1257TIP3 H144037 -3.613 -1.155 1.643 + 1257TIP3 H244038 -3.648 -1.010 1.615 + 1257TIP3 OH244039 -3.988 -1.359 1.613 + 1257TIP3 H144040 -4.056 -1.317 1.671 + 1257TIP3 H244041 -3.936 -1.280 1.590 + 1257TIP3 OH244042 -3.211 -2.107 2.622 + 1257TIP3 H144043 -3.148 -2.081 2.691 + 1257TIP3 H244044 -3.260 -2.181 2.664 + 1257TIP3 OH244045 -3.150 -2.162 1.747 + 1257TIP3 H144046 -3.127 -2.114 1.666 + 1257TIP3 H244047 -3.100 -2.113 1.814 + 1258TIP3 OH244048 -3.359 -0.918 1.648 + 1258TIP3 H144049 -3.452 -0.889 1.652 + 1258TIP3 H244050 -3.336 -0.899 1.556 + 1258TIP3 OH244051 -3.407 -1.965 1.842 + 1258TIP3 H144052 -3.330 -1.906 1.854 + 1258TIP3 H244053 -3.433 -1.981 1.934 + 1258TIP3 OH244054 -3.367 -1.866 2.757 + 1258TIP3 H144055 -3.359 -1.818 2.842 + 1258TIP3 H244056 -3.317 -1.947 2.776 + 1258TIP3 OH244057 -3.346 -2.263 1.936 + 1258TIP3 H144058 -3.365 -2.193 2.001 + 1258TIP3 H244059 -3.273 -2.222 1.885 + 1258TIP3 OH244060 -3.639 -0.829 1.643 + 1258TIP3 H144061 -3.657 -0.751 1.589 + 1258TIP3 H244062 -3.657 -0.796 1.734 + 1258TIP3 OH244063 -3.775 -2.163 1.595 + 1258TIP3 H144064 -3.764 -2.082 1.648 + 1258TIP3 H244065 -3.693 -2.211 1.619 + 1258TIP3 OH244066 -2.741 -2.072 2.847 + 1258TIP3 H144067 -2.837 -2.059 2.830 + 1258TIP3 H244068 -2.714 -2.096 2.757 + 1258TIP3 OH244069 -2.890 -1.687 2.251 + 1258TIP3 H144070 -2.971 -1.733 2.221 + 1258TIP3 H244071 -2.841 -1.760 2.295 + 1258TIP3 OH244072 -3.933 -1.073 1.495 + 1258TIP3 H144073 -3.856 -1.031 1.538 + 1258TIP3 H244074 -3.887 -1.128 1.430 + 1258TIP3 OH244075 -4.115 -1.860 1.417 + 1258TIP3 H144076 -4.107 -1.765 1.433 + 1258TIP3 H244077 -4.193 -1.868 1.361 + 1259TIP3 OH244078 -4.026 -2.361 2.283 + 1259TIP3 H144079 -4.058 -2.364 2.191 + 1259TIP3 H244080 -4.068 -2.442 2.321 + 1259TIP3 OH244081 -4.137 -0.998 1.910 + 1259TIP3 H144082 -4.226 -0.960 1.918 + 1259TIP3 H244083 -4.104 -0.955 1.830 + 1259TIP3 OH244084 -4.215 -0.720 3.034 + 1259TIP3 H144085 -4.150 -0.720 3.108 + 1259TIP3 H244086 -4.214 -0.815 3.016 + 1259TIP3 OH244087 -3.737 -0.814 3.185 + 1259TIP3 H144088 -3.667 -0.874 3.213 + 1259TIP3 H244089 -3.749 -0.842 3.093 + 1259TIP3 OH244090 -3.322 -0.884 1.370 + 1259TIP3 H144091 -3.395 -0.945 1.345 + 1259TIP3 H244092 -3.247 -0.928 1.326 + 1259TIP3 OH244093 -3.077 -0.981 3.062 + 1259TIP3 H144094 -3.121 -1.059 3.100 + 1259TIP3 H244095 -3.011 -0.959 3.131 + 1259TIP3 OH244096 -4.202 -1.311 3.099 + 1259TIP3 H144097 -4.188 -1.399 3.061 + 1259TIP3 H244098 -4.289 -1.287 3.065 + 1259TIP3 OH244099 -3.781 -1.307 1.342 + 1259TIP3 H144100 -3.760 -1.367 1.416 + 1259TIP3 H244101 -3.697 -1.309 1.293 + 1259TIP3 OH244102 -3.546 -1.322 3.057 + 1259TIP3 H144103 -3.583 -1.299 2.971 + 1259TIP3 H244104 -3.535 -1.419 3.050 + 1259TIP3 OH244105 -3.260 -1.174 1.304 + 1259TIP3 H144106 -3.258 -1.182 1.401 + 1259TIP3 H244107 -3.261 -1.269 1.279 + 1260TIP3 OH244108 -3.001 -1.369 2.812 + 1260TIP3 H144109 -2.925 -1.311 2.798 + 1260TIP3 H244110 -3.075 -1.306 2.813 + 1260TIP3 OH244111 -4.140 -1.649 3.073 + 1260TIP3 H144112 -4.056 -1.698 3.061 + 1260TIP3 H244113 -4.126 -1.611 3.161 + 1260TIP3 OH244114 -3.673 -1.498 1.576 + 1260TIP3 H144115 -3.731 -1.552 1.631 + 1260TIP3 H244116 -3.641 -1.564 1.511 + 1260TIP3 OH244117 -3.746 -1.721 2.805 + 1260TIP3 H144118 -3.807 -1.646 2.818 + 1260TIP3 H244119 -3.684 -1.684 2.739 + 1260TIP3 OH244120 -3.576 -1.696 1.402 + 1260TIP3 H144121 -3.578 -1.689 1.304 + 1260TIP3 H244122 -3.480 -1.702 1.418 + 1260TIP3 OH244123 -3.222 -1.453 3.156 + 1260TIP3 H144124 -3.132 -1.469 3.126 + 1260TIP3 H244125 -3.245 -1.538 3.195 + 1260TIP3 OH244126 -3.691 -1.992 2.915 + 1260TIP3 H144127 -3.684 -2.058 2.843 + 1260TIP3 H244128 -3.711 -1.911 2.865 + 1260TIP3 OH244129 -3.657 -2.146 2.661 + 1260TIP3 H144130 -3.605 -2.094 2.596 + 1260TIP3 H244131 -3.748 -2.143 2.624 + 1260TIP3 OH244132 -3.512 -1.589 2.684 + 1260TIP3 H144133 -3.424 -1.594 2.643 + 1260TIP3 H244134 -3.540 -1.498 2.663 + 1260TIP3 OH244135 -3.045 -1.809 3.181 + 1260TIP3 H144136 -3.020 -1.903 3.188 + 1260TIP3 H244137 -2.957 -1.768 3.172 + 1261TIP3 OH244138 -2.948 -1.530 3.027 + 1261TIP3 H144139 -2.982 -1.469 2.959 + 1261TIP3 H244140 -2.858 -1.546 2.991 + 1261TIP3 OH244141 -3.876 -1.806 3.096 + 1261TIP3 H144142 -3.930 -1.887 3.093 + 1261TIP3 H244143 -3.797 -1.831 3.046 + 1261TIP3 OH244144 -3.586 -2.414 2.697 + 1261TIP3 H144145 -3.603 -2.319 2.678 + 1261TIP3 H244146 -3.655 -2.456 2.641 + 1261TIP3 OH244147 -3.459 -1.965 3.073 + 1261TIP3 H144148 -3.500 -1.978 3.161 + 1261TIP3 H244149 -3.539 -1.980 3.017 + 1261TIP3 OH244150 -3.204 -2.051 2.960 + 1261TIP3 H144151 -3.292 -2.046 3.002 + 1261TIP3 H244152 -3.157 -2.113 3.019 + 1261TIP3 OH244153 -3.026 -2.200 3.132 + 1261TIP3 H144154 -3.031 -2.296 3.146 + 1261TIP3 H244155 -3.037 -2.163 3.221 + 1261TIP3 OH244156 -4.014 -2.059 3.077 + 1261TIP3 H144157 -4.017 -2.131 3.013 + 1261TIP3 H244158 -4.033 -2.105 3.161 + 1261TIP3 OH244159 -3.593 -2.467 2.980 + 1261TIP3 H144160 -3.533 -2.543 2.976 + 1261TIP3 H244161 -3.603 -2.447 2.885 + 1261TIP3 OH244162 -3.514 -2.315 3.208 + 1261TIP3 H144163 -3.533 -2.355 3.121 + 1261TIP3 H244164 -3.570 -2.235 3.204 + 1261TIP3 OH244165 -3.596 -0.557 1.518 + 1261TIP3 H144166 -3.503 -0.577 1.507 + 1261TIP3 H244167 -3.621 -0.532 1.428 + 1262TIP3 OH244168 -4.201 -1.087 1.420 + 1262TIP3 H144169 -4.121 -1.089 1.476 + 1262TIP3 H244170 -4.213 -1.179 1.396 + 1262TIP3 OH244171 -4.274 -0.807 2.132 + 1262TIP3 H144172 -4.276 -0.896 2.173 + 1262TIP3 H244173 -4.241 -0.756 2.208 + 1262TIP3 OH244174 -2.535 -0.694 2.428 + 1262TIP3 H144175 -2.518 -0.700 2.523 + 1262TIP3 H244176 -2.448 -0.670 2.394 + 1262TIP3 OH244177 -2.525 -0.740 2.726 + 1262TIP3 H144178 -2.577 -0.813 2.688 + 1262TIP3 H244179 -2.470 -0.789 2.789 + 1262TIP3 OH244180 -2.726 -1.199 3.153 + 1262TIP3 H144181 -2.814 -1.192 3.193 + 1262TIP3 H244182 -2.681 -1.119 3.186 + 1262TIP3 OH244183 -2.592 -1.317 1.726 + 1262TIP3 H144184 -2.503 -1.278 1.737 + 1262TIP3 H244185 -2.591 -1.383 1.798 + 1262TIP3 OH244186 -2.543 -1.509 1.928 + 1262TIP3 H144187 -2.606 -1.572 1.969 + 1262TIP3 H244188 -2.471 -1.504 1.994 + 1262TIP3 OH244189 -2.577 -1.255 2.416 + 1262TIP3 H144190 -2.515 -1.312 2.368 + 1262TIP3 H244191 -2.542 -1.166 2.394 + 1262TIP3 OH244192 -2.698 -0.961 2.637 + 1262TIP3 H144193 -2.766 -0.926 2.698 + 1262TIP3 H244194 -2.746 -1.027 2.586 + 1262TIP3 OH244195 -2.528 -1.553 1.556 + 1262TIP3 H144196 -2.564 -1.519 1.474 + 1262TIP3 H244197 -2.539 -1.478 1.616 + 1263TIP3 OH244198 -2.690 -1.807 1.399 + 1263TIP3 H144199 -2.658 -1.755 1.324 + 1263TIP3 H244200 -2.708 -1.894 1.357 + 1263TIP3 OH244201 -2.749 -1.699 2.006 + 1263TIP3 H144202 -2.752 -1.795 1.989 + 1263TIP3 H244203 -2.786 -1.693 2.096 + 1263TIP3 OH244204 -4.257 -1.451 2.405 + 1263TIP3 H144205 -4.219 -1.425 2.319 + 1263TIP3 H244206 -4.178 -1.489 2.448 + 1263TIP3 OH244207 -2.686 -1.506 2.920 + 1263TIP3 H144208 -2.614 -1.570 2.937 + 1263TIP3 H244209 -2.636 -1.424 2.905 + 1263TIP3 OH244210 -2.532 -1.697 3.043 + 1263TIP3 H144211 -2.610 -1.752 3.020 + 1263TIP3 H244212 -2.460 -1.763 3.040 + 1263TIP3 OH244213 -2.742 -2.077 1.336 + 1263TIP3 H144214 -2.680 -2.130 1.388 + 1263TIP3 H244215 -2.818 -2.135 1.322 + 1263TIP3 OH244216 -2.758 -1.950 1.825 + 1263TIP3 H144217 -2.733 -2.045 1.828 + 1263TIP3 H244218 -2.679 -1.912 1.781 + 1263TIP3 OH244219 -2.737 -1.887 2.368 + 1263TIP3 H144220 -2.639 -1.879 2.364 + 1263TIP3 H244221 -2.750 -1.888 2.464 + 1263TIP3 OH244222 -2.720 -1.820 2.651 + 1263TIP3 H144223 -2.806 -1.781 2.676 + 1263TIP3 H244224 -2.667 -1.741 2.629 + 1263TIP3 OH244225 -4.286 -1.959 3.007 + 1263TIP3 H144226 -4.196 -1.995 3.014 + 1263TIP3 H244227 -4.343 -2.032 3.035 + 1264TIP3 OH244228 -2.468 -2.403 3.177 + 1264TIP3 H144229 -2.422 -2.473 3.126 + 1264TIP3 H244230 -2.460 -2.326 3.118 + 1264TIP3 OH244231 -2.713 -2.228 1.823 + 1264TIP3 H144232 -2.701 -2.262 1.913 + 1264TIP3 H244233 -2.792 -2.279 1.794 + 1264TIP3 OH244234 -4.195 -2.096 2.328 + 1264TIP3 H144235 -4.164 -2.188 2.326 + 1264TIP3 H244236 -4.112 -2.047 2.343 + 1264TIP3 OH244237 -4.352 -1.835 2.396 + 1264TIP3 H144238 -4.298 -1.896 2.342 + 1264TIP3 H244239 -4.306 -1.751 2.382 + 1264TIP3 OH244240 -2.526 -2.197 3.002 + 1264TIP3 H144241 -2.615 -2.157 3.007 + 1264TIP3 H244242 -2.538 -2.254 2.924 + 1264TIP3 OH244243 -2.515 -2.184 1.493 + 1264TIP3 H144244 -2.484 -2.260 1.441 + 1264TIP3 H244245 -2.437 -2.126 1.490 + 1264TIP3 OH244246 -4.313 -2.229 1.763 + 1264TIP3 H144247 -4.398 -2.199 1.727 + 1264TIP3 H244248 -4.254 -2.158 1.729 + 1264TIP3 OH244249 -4.292 -2.333 2.598 + 1264TIP3 H144250 -4.359 -2.340 2.670 + 1264TIP3 H244251 -4.335 -2.280 2.530 + 1264TIP3 OH244252 -4.104 -0.983 3.059 + 1264TIP3 H144253 -4.161 -1.034 3.002 + 1264TIP3 H244254 -4.121 -1.023 3.147 + 1264TIP3 OH244255 -3.352 -0.769 2.962 + 1264TIP3 H144256 -3.340 -0.803 3.052 + 1264TIP3 H244257 -3.264 -0.738 2.937 + 1265TIP3 OH244258 -3.114 -0.632 2.877 + 1265TIP3 H144259 -3.052 -0.705 2.864 + 1265TIP3 H244260 -3.092 -0.603 2.967 + 1265TIP3 OH244261 -2.641 -2.377 2.803 + 1265TIP3 H144262 -2.720 -2.358 2.750 + 1265TIP3 H244263 -2.617 -2.466 2.770 + 1265TIP3 OH244264 -4.072 -0.601 2.682 + 1265TIP3 H144265 -4.142 -0.551 2.637 + 1265TIP3 H244266 -4.106 -0.608 2.772 + 1265TIP3 OH244267 -3.819 -0.668 2.510 + 1265TIP3 H144268 -3.883 -0.670 2.583 + 1265TIP3 H244269 -3.816 -0.575 2.486 + 1265TIP3 OH244270 -3.323 -0.640 2.486 + 1265TIP3 H144271 -3.391 -0.608 2.424 + 1265TIP3 H244272 -3.347 -0.592 2.567 + 1265TIP3 OH244273 -3.103 -0.768 2.587 + 1265TIP3 H144274 -3.191 -0.736 2.559 + 1265TIP3 H244275 -3.055 -0.684 2.593 + 1265TIP3 OH244276 -2.838 -0.612 2.588 + 1265TIP3 H144277 -2.853 -0.516 2.581 + 1265TIP3 H244278 -2.805 -0.632 2.499 + 1265TIP3 OH244279 -4.125 -0.733 2.380 + 1265TIP3 H144280 -4.134 -0.773 2.469 + 1265TIP3 H244281 -4.044 -0.777 2.349 + 1265TIP3 OH244282 -3.903 -0.866 2.228 + 1265TIP3 H144283 -3.923 -0.955 2.264 + 1265TIP3 H244284 -3.825 -0.842 2.281 + 1265TIP3 OH244285 -3.612 -0.816 2.331 + 1265TIP3 H144286 -3.613 -0.912 2.315 + 1265TIP3 H244287 -3.640 -0.814 2.425 + 1266TIP3 OH244288 -3.298 -2.227 2.249 + 1266TIP3 H144289 -3.366 -2.295 2.262 + 1266TIP3 H244290 -3.237 -2.272 2.188 + 1266TIP3 OH244291 -2.802 -2.422 2.296 + 1266TIP3 H144292 -2.725 -2.381 2.253 + 1266TIP3 H244293 -2.875 -2.396 2.238 + 1266TIP3 OH244294 -2.594 -2.315 2.082 + 1266TIP3 H144295 -2.523 -2.357 2.030 + 1266TIP3 H244296 -2.561 -2.223 2.089 + 1266TIP3 OH244297 -4.108 -2.369 2.002 + 1266TIP3 H144298 -4.180 -2.399 1.945 + 1266TIP3 H244299 -4.045 -2.443 1.992 + 1266TIP3 OH244300 -4.183 -2.408 1.582 + 1266TIP3 H144301 -4.130 -2.343 1.533 + 1266TIP3 H244302 -4.232 -2.351 1.644 + 1266TIP3 OH244303 -3.616 -2.372 1.993 + 1266TIP3 H144304 -3.525 -2.343 1.976 + 1266TIP3 H244305 -3.615 -2.383 2.089 + 1266TIP3 OH244306 -3.056 -2.368 2.132 + 1266TIP3 H144307 -3.029 -2.384 2.041 + 1266TIP3 H244308 -3.093 -2.455 2.157 + 1266TIP3 OH244309 -2.945 -2.368 1.734 + 1266TIP3 H144310 -3.027 -2.319 1.715 + 1266TIP3 H244311 -2.979 -2.459 1.743 + 1266TIP3 OH244312 -4.191 -0.805 1.689 + 1266TIP3 H144313 -4.248 -0.824 1.613 + 1266TIP3 H244314 -4.183 -0.709 1.684 + 1266TIP3 OH244315 -4.005 -2.220 1.436 + 1266TIP3 H144316 -3.948 -2.279 1.384 + 1266TIP3 H244317 -3.943 -2.191 1.506 + 1267TIP3 OH244318 -3.501 -2.204 1.698 + 1267TIP3 H144319 -3.464 -2.264 1.765 + 1267TIP3 H244320 -3.476 -2.118 1.736 + 1267TIP3 OH244321 -3.264 -0.606 1.510 + 1267TIP3 H144322 -3.172 -0.637 1.502 + 1267TIP3 H244323 -3.306 -0.679 1.461 + 1267TIP3 OH244324 -2.673 -0.716 1.804 + 1267TIP3 H144325 -2.681 -0.799 1.755 + 1267TIP3 H244326 -2.635 -0.656 1.739 + 1267TIP3 OH244327 -4.081 -2.329 2.954 + 1267TIP3 H144328 -4.126 -2.405 2.994 + 1267TIP3 H244329 -3.989 -2.343 2.984 + 1267TIP3 OH244330 -3.847 -2.392 3.130 + 1267TIP3 H144331 -3.764 -2.426 3.091 + 1267TIP3 H244332 -3.886 -2.471 3.170 + 1267TIP3 OH244333 -4.012 -0.707 1.385 + 1267TIP3 H144334 -4.039 -0.689 1.477 + 1267TIP3 H244335 -3.943 -0.775 1.397 + 1267TIP3 OH244336 -3.028 -2.478 3.144 + 1267TIP3 H144337 -3.030 -2.521 3.231 + 1267TIP3 H244338 -2.933 -2.485 3.121 + 1267TIP3 OH244339 -2.694 -0.849 3.015 + 1267TIP3 H144340 -2.770 -0.868 2.957 + 1267TIP3 H244341 -2.712 -0.755 3.037 + 1267TIP3 OH244342 -1.390 -1.543 2.322 + 1267TIP3 H144343 -1.384 -1.581 2.411 + 1267TIP3 H244344 -1.423 -1.620 2.272 + 1267TIP3 OH244345 -2.145 -1.577 2.505 + 1267TIP3 H144346 -2.143 -1.653 2.566 + 1267TIP3 H244347 -2.071 -1.525 2.539 + 1268TIP3 OH244348 -1.058 -1.254 2.163 + 1268TIP3 H144349 -1.046 -1.331 2.220 + 1268TIP3 H244350 -0.989 -1.195 2.193 + 1268TIP3 OH244351 -2.079 -1.117 2.357 + 1268TIP3 H144352 -2.098 -1.210 2.329 + 1268TIP3 H244353 -1.984 -1.125 2.373 + 1268TIP3 OH244354 -2.380 -1.775 1.897 + 1268TIP3 H144355 -2.418 -1.686 1.900 + 1268TIP3 H244356 -2.446 -1.824 1.846 + 1268TIP3 OH244357 -2.296 -1.528 2.080 + 1268TIP3 H144358 -2.280 -1.613 2.125 + 1268TIP3 H244359 -2.215 -1.518 2.029 + 1268TIP3 OH244360 -1.334 -0.771 2.220 + 1268TIP3 H144361 -1.259 -0.830 2.199 + 1268TIP3 H244362 -1.346 -0.787 2.315 + 1268TIP3 OH244363 -1.540 -1.288 2.395 + 1268TIP3 H144364 -1.507 -1.356 2.335 + 1268TIP3 H244365 -1.458 -1.270 2.445 + 1268TIP3 OH244366 -0.656 -2.133 2.443 + 1268TIP3 H144367 -0.636 -2.071 2.515 + 1268TIP3 H244368 -0.598 -2.097 2.374 + 1268TIP3 OH244369 -1.219 -1.854 2.443 + 1268TIP3 H144370 -1.194 -1.948 2.446 + 1268TIP3 H244371 -1.213 -1.835 2.348 + 1268TIP3 OH244372 -1.915 -2.051 2.153 + 1268TIP3 H144373 -1.899 -1.966 2.107 + 1268TIP3 H244374 -1.949 -2.103 2.078 + 1268TIP3 OH244375 -1.126 -2.029 1.982 + 1268TIP3 H144376 -1.069 -2.073 2.049 + 1268TIP3 H244377 -1.058 -1.987 1.927 + 1269TIP3 OH244378 -2.245 -1.779 2.203 + 1269TIP3 H144379 -2.181 -1.827 2.258 + 1269TIP3 H244380 -2.237 -1.826 2.119 + 1269TIP3 OH244381 -1.701 -1.639 2.144 + 1269TIP3 H144382 -1.636 -1.697 2.189 + 1269TIP3 H244383 -1.755 -1.705 2.096 + 1269TIP3 OH244384 -0.602 -1.998 2.705 + 1269TIP3 H144385 -0.659 -1.925 2.674 + 1269TIP3 H244386 -0.624 -1.999 2.799 + 1269TIP3 OH244387 -2.034 -2.173 2.568 + 1269TIP3 H144388 -2.074 -2.123 2.495 + 1269TIP3 H244389 -2.099 -2.158 2.639 + 1269TIP3 OH244390 -1.354 -1.242 1.957 + 1269TIP3 H144391 -1.282 -1.204 2.009 + 1269TIP3 H244392 -1.385 -1.163 1.909 + 1269TIP3 OH244393 -1.740 -1.384 2.581 + 1269TIP3 H144394 -1.814 -1.323 2.605 + 1269TIP3 H244395 -1.678 -1.324 2.535 + 1269TIP3 OH244396 -0.950 -2.114 2.187 + 1269TIP3 H144397 -0.984 -2.167 2.260 + 1269TIP3 H244398 -0.892 -2.051 2.234 + 1269TIP3 OH244399 -2.074 -1.967 2.362 + 1269TIP3 H144400 -2.008 -1.911 2.408 + 1269TIP3 H244401 -2.017 -2.004 2.291 + 1269TIP3 OH244402 -1.942 -1.197 2.654 + 1269TIP3 H144403 -1.945 -1.106 2.620 + 1269TIP3 H244404 -2.028 -1.202 2.699 + 1269TIP3 OH244405 -2.326 -1.213 1.735 + 1269TIP3 H144406 -2.335 -1.165 1.652 + 1269TIP3 H244407 -2.303 -1.140 1.797 + 1270TIP3 OH244408 -0.962 -1.072 2.433 + 1270TIP3 H144409 -1.058 -1.073 2.416 + 1270TIP3 H244410 -0.933 -1.004 2.371 + 1270TIP3 OH244411 -0.924 -2.193 2.567 + 1270TIP3 H144412 -1.003 -2.153 2.525 + 1270TIP3 H244413 -0.855 -2.173 2.501 + 1270TIP3 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1276TIP3 H144592 -1.191 -1.479 2.373 + 1276TIP3 H244593 -1.056 -1.539 2.354 + 1276TIP3 OH244594 -1.843 -1.045 2.011 + 1276TIP3 H144595 -1.794 -0.966 1.982 + 1276TIP3 H244596 -1.927 -1.030 1.967 + 1276TIP3 OH244597 -2.247 -1.575 1.458 + 1276TIP3 H144598 -2.188 -1.512 1.504 + 1276TIP3 H244599 -2.334 -1.546 1.488 + 1276TIP3 OH244600 -1.661 -1.298 1.989 + 1276TIP3 H144601 -1.681 -1.204 1.974 + 1276TIP3 H244602 -1.750 -1.334 2.000 + 1276TIP3 OH244603 -1.641 -0.861 2.604 + 1276TIP3 H144604 -1.585 -0.789 2.571 + 1276TIP3 H244605 -1.578 -0.912 2.656 + 1276TIP3 OH244606 -1.791 -0.777 1.923 + 1276TIP3 H144607 -1.880 -0.764 1.886 + 1276TIP3 H244608 -1.758 -0.686 1.922 + 1276TIP3 OH244609 -1.299 -1.290 2.558 + 1276TIP3 H144610 -1.326 -1.318 2.647 + 1276TIP3 H244611 -1.224 -1.349 2.540 + 1276TIP3 OH244612 -1.008 -0.828 2.802 + 1276TIP3 H144613 -1.081 -0.876 2.758 + 1276TIP3 H244614 -0.995 -0.752 2.742 + 1276TIP3 OH244615 -2.221 -2.091 2.767 + 1276TIP3 H144616 -2.312 -2.067 2.740 + 1276TIP3 H244617 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1.588 + 1277TIP3 H144643 -1.893 -2.082 1.641 + 1277TIP3 H244644 -1.798 -2.197 1.620 + 1277TIP3 OH244645 -0.856 -2.073 2.847 + 1277TIP3 H144646 -0.951 -2.060 2.829 + 1277TIP3 H244647 -0.827 -2.093 2.757 + 1278TIP3 OH244648 -1.017 -1.688 2.264 + 1278TIP3 H144649 -1.078 -1.737 2.208 + 1278TIP3 H244650 -0.948 -1.755 2.283 + 1278TIP3 OH244651 -2.230 -1.860 1.408 + 1278TIP3 H144652 -2.221 -1.763 1.419 + 1278TIP3 H244653 -2.298 -1.865 1.338 + 1278TIP3 OH244654 -0.909 -0.768 2.400 + 1278TIP3 H144655 -0.915 -0.719 2.317 + 1278TIP3 H244656 -0.813 -0.781 2.408 + 1278TIP3 OH244657 -2.142 -2.352 2.286 + 1278TIP3 H144658 -2.158 -2.354 2.190 + 1278TIP3 H244659 -2.175 -2.439 2.315 + 1278TIP3 OH244660 -2.269 -0.979 1.877 + 1278TIP3 H144661 -2.334 -0.914 1.905 + 1278TIP3 H244662 -2.202 -0.926 1.831 + 1278TIP3 OH244663 -2.311 -0.712 3.028 + 1278TIP3 H144664 -2.253 -0.740 3.101 + 1278TIP3 H244665 -2.349 -0.797 3.000 + 1278TIP3 OH244666 -1.842 -0.806 3.207 + 1278TIP3 H144667 -1.773 -0.871 3.228 + 1278TIP3 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-0.640 -0.741 2.731 + 1281TIP3 H144745 -0.692 -0.812 2.689 + 1281TIP3 H244746 -0.582 -0.794 2.788 + 1281TIP3 OH244747 -0.839 -1.196 3.155 + 1281TIP3 H144748 -0.927 -1.193 3.195 + 1281TIP3 H244749 -0.795 -1.115 3.186 + 1281TIP3 OH244750 -0.681 -1.261 2.423 + 1281TIP3 H144751 -0.623 -1.315 2.366 + 1281TIP3 H244752 -0.666 -1.172 2.386 + 1281TIP3 OH244753 -0.810 -0.967 2.647 + 1281TIP3 H144754 -0.886 -0.933 2.695 + 1281TIP3 H244755 -0.853 -1.007 2.568 + 1281TIP3 OH244756 -0.821 -1.712 2.035 + 1281TIP3 H144757 -0.856 -1.756 1.957 + 1281TIP3 H244758 -0.889 -1.649 2.058 + 1281TIP3 OH244759 -2.378 -1.473 2.378 + 1281TIP3 H144760 -2.354 -1.474 2.284 + 1281TIP3 H244761 -2.292 -1.498 2.418 + 1281TIP3 OH244762 -0.801 -1.505 2.926 + 1281TIP3 H144763 -0.727 -1.569 2.932 + 1281TIP3 H244764 -0.755 -1.425 2.899 + 1281TIP3 OH244765 -0.647 -1.698 3.052 + 1281TIP3 H144766 -0.725 -1.750 3.021 + 1281TIP3 H244767 -0.575 -1.763 3.042 + 1282TIP3 OH244768 -0.854 -2.058 1.344 + 1282TIP3 H144769 -0.797 -2.119 1.392 + 1282TIP3 H244770 -0.933 -2.108 1.319 + 1282TIP3 OH244771 -0.888 -1.936 1.822 + 1282TIP3 H144772 -0.853 -2.027 1.828 + 1282TIP3 H244773 -0.812 -1.892 1.780 + 1282TIP3 OH244774 -0.851 -1.896 2.369 + 1282TIP3 H144775 -0.755 -1.879 2.356 + 1282TIP3 H244776 -0.858 -1.885 2.465 + 1282TIP3 OH244777 -0.834 -1.818 2.655 + 1282TIP3 H144778 -0.920 -1.777 2.675 + 1282TIP3 H244779 -0.780 -1.741 2.628 + 1282TIP3 OH244780 -2.385 -1.943 3.017 + 1282TIP3 H144781 -2.291 -1.969 3.021 + 1282TIP3 H244782 -2.428 -2.030 3.024 + 1282TIP3 OH244783 -0.578 -2.405 3.180 + 1282TIP3 H144784 -0.537 -2.473 3.123 + 1282TIP3 H244785 -0.576 -2.327 3.121 + 1282TIP3 OH244786 -0.828 -2.220 1.823 + 1282TIP3 H144787 -0.811 -2.254 1.912 + 1282TIP3 H244788 -0.905 -2.273 1.795 + 1282TIP3 OH244789 -2.309 -2.110 2.301 + 1282TIP3 H144790 -2.262 -2.195 2.304 + 1282TIP3 H244791 -2.239 -2.050 2.332 + 1282TIP3 OH244792 -2.455 -1.841 2.401 + 1282TIP3 H144793 -2.396 -1.850 2.324 + 1282TIP3 H244794 -2.414 -1.766 2.447 + 1282TIP3 OH244795 -0.642 -2.199 3.006 + 1282TIP3 H144796 -0.730 -2.157 3.005 + 1282TIP3 H244797 -0.649 -2.254 2.925 + 1283TIP3 OH244798 -0.632 -2.190 1.493 + 1283TIP3 H144799 -0.592 -2.260 1.438 + 1283TIP3 H244800 -0.557 -2.128 1.503 + 1283TIP3 OH244801 -2.404 -2.205 1.809 + 1283TIP3 H144802 -2.498 -2.203 1.784 + 1283TIP3 H244803 -2.363 -2.148 1.741 + 1283TIP3 OH244804 -2.399 -2.318 2.624 + 1283TIP3 H144805 -2.471 -2.348 2.681 + 1283TIP3 H244806 -2.449 -2.268 2.556 + 1283TIP3 OH244807 -2.201 -1.008 3.091 + 1283TIP3 H144808 -2.272 -1.014 3.026 + 1283TIP3 H244809 -2.248 -1.016 3.175 + 1283TIP3 OH244810 -1.918 -0.911 2.658 + 1283TIP3 H144811 -1.947 -0.826 2.621 + 1283TIP3 H244812 -1.822 -0.905 2.640 + 1283TIP3 OH244813 -1.468 -0.781 2.959 + 1283TIP3 H144814 -1.450 -0.799 3.053 + 1283TIP3 H244815 -1.385 -0.737 2.932 + 1283TIP3 OH244816 -1.240 -0.632 2.881 + 1283TIP3 H144817 -1.172 -0.696 2.853 + 1283TIP3 H244818 -1.207 -0.606 2.969 + 1283TIP3 OH244819 -0.757 -2.378 2.804 + 1283TIP3 H144820 -0.834 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1284TIP3 OH244846 -1.412 -2.226 2.247 + 1284TIP3 H144847 -1.480 -2.295 2.260 + 1284TIP3 H244848 -1.347 -2.272 2.190 + 1284TIP3 OH244849 -0.914 -2.424 2.294 + 1284TIP3 H144850 -0.837 -2.379 2.253 + 1284TIP3 H244851 -0.987 -2.392 2.240 + 1284TIP3 OH244852 -0.710 -2.316 2.075 + 1284TIP3 H144853 -0.634 -2.352 2.027 + 1284TIP3 H244854 -0.674 -2.227 2.097 + 1284TIP3 OH244855 -2.176 -2.358 2.007 + 1284TIP3 H144856 -2.261 -2.368 1.959 + 1284TIP3 H244857 -2.133 -2.443 1.988 + 1285TIP3 OH244858 -2.291 -2.410 1.594 + 1285TIP3 H144859 -2.240 -2.346 1.539 + 1285TIP3 H244860 -2.336 -2.351 1.656 + 1285TIP3 OH244861 -1.728 -2.379 1.988 + 1285TIP3 H144862 -1.639 -2.342 1.978 + 1285TIP3 H244863 -1.734 -2.387 2.084 + 1285TIP3 OH244864 -1.177 -2.367 2.130 + 1285TIP3 H144865 -1.139 -2.381 2.042 + 1285TIP3 H244866 -1.205 -2.457 2.154 + 1285TIP3 OH244867 -1.059 -2.373 1.733 + 1285TIP3 H144868 -1.137 -2.318 1.710 + 1285TIP3 H244869 -1.099 -2.461 1.745 + 1285TIP3 OH244870 -2.131 -2.239 1.448 + 1285TIP3 H144871 -2.075 -2.263 1.372 + 1285TIP3 H244872 -2.066 -2.190 1.502 + 1285TIP3 OH244873 -1.619 -2.224 1.692 + 1285TIP3 H144874 -1.578 -2.269 1.769 + 1285TIP3 H244875 -1.595 -2.132 1.715 + 1285TIP3 OH244876 -1.418 -0.723 1.538 + 1285TIP3 H144877 -1.378 -0.636 1.541 + 1285TIP3 H244878 -1.465 -0.722 1.454 + 1285TIP3 OH244879 -2.197 -2.332 2.957 + 1285TIP3 H144880 -2.236 -2.414 2.992 + 1285TIP3 H244881 -2.104 -2.345 2.983 + 1285TIP3 OH244882 -1.958 -2.393 3.129 + 1285TIP3 H144883 -1.876 -2.428 3.089 + 1285TIP3 H244884 -1.992 -2.473 3.174 + 1285TIP3 OH244885 -1.145 -2.483 3.147 + 1285TIP3 H144886 -1.142 -2.524 3.235 + 1285TIP3 H244887 -1.051 -2.486 3.120 + 1286TIP3 OH244888 -0.815 -0.849 3.022 + 1286TIP3 H144889 -0.882 -0.869 2.954 + 1286TIP3 H244890 -0.829 -0.754 3.033 + 1286TIP3 OH244891 0.615 -1.479 2.025 + 1286TIP3 H144892 0.614 -1.383 2.038 + 1286TIP3 H244893 0.544 -1.491 1.961 + 1286TIP3 OH244894 0.500 -1.538 2.336 + 1286TIP3 H144895 0.494 -1.593 2.415 + 1286TIP3 H244896 0.468 -1.598 2.267 + 1286TIP3 OH244897 -0.264 -1.570 2.512 + 1286TIP3 H144898 -0.259 -1.652 2.563 + 1286TIP3 H244899 -0.180 -1.527 2.535 + 1286TIP3 OH244900 0.865 -1.267 2.166 + 1286TIP3 H144901 0.826 -1.333 2.224 + 1286TIP3 H244902 0.889 -1.198 2.229 + 1286TIP3 OH244903 -0.192 -1.124 2.360 + 1286TIP3 H144904 -0.214 -1.215 2.331 + 1286TIP3 H244905 -0.096 -1.133 2.369 + 1286TIP3 OH244906 -0.521 -1.755 1.891 + 1286TIP3 H144907 -0.576 -1.676 1.904 + 1286TIP3 H244908 -0.577 -1.804 1.829 + 1286TIP3 OH244909 -0.416 -1.514 2.098 + 1286TIP3 H144910 -0.440 -1.606 2.114 + 1286TIP3 H244911 -0.347 -1.524 2.033 + 1286TIP3 OH244912 0.583 -0.697 2.248 + 1286TIP3 H144913 0.615 -0.750 2.174 + 1286TIP3 H244914 0.551 -0.764 2.309 + 1286TIP3 OH244915 0.342 -1.285 2.398 + 1286TIP3 H144916 0.372 -1.352 2.334 + 1286TIP3 H244917 0.426 -1.270 2.445 + 1287TIP3 OH244918 1.214 -2.136 2.459 + 1287TIP3 H144919 1.236 -2.072 2.528 + 1287TIP3 H244920 1.272 -2.106 2.386 + 1287TIP3 OH244921 0.678 -1.852 2.446 + 1287TIP3 H144922 0.687 -1.949 2.450 + 1287TIP3 H244923 0.668 -1.838 2.350 + 1287TIP3 OH244924 0.758 -2.037 1.981 + 1287TIP3 H144925 0.815 -2.078 2.049 + 1287TIP3 H244926 0.823 -1.988 1.929 + 1287TIP3 OH244927 -0.320 -1.778 2.224 + 1287TIP3 H144928 -0.282 -1.855 2.271 + 1287TIP3 H244929 -0.331 -1.816 2.136 + 1287TIP3 OH244930 0.177 -1.637 2.148 + 1287TIP3 H144931 0.247 -1.693 2.188 + 1287TIP3 H244932 0.124 -1.704 2.099 + 1287TIP3 OH244933 1.286 -1.995 2.707 + 1287TIP3 H144934 1.227 -1.925 2.676 + 1287TIP3 H244935 1.261 -2.001 2.800 + 1287TIP3 OH244936 -0.139 -2.151 2.568 + 1287TIP3 H144937 -0.185 -2.127 2.484 + 1287TIP3 H244938 -0.211 -2.135 2.631 + 1287TIP3 OH244939 0.593 -1.193 1.907 + 1287TIP3 H144940 0.574 -1.214 1.814 + 1287TIP3 H244941 0.558 -1.104 1.915 + 1287TIP3 OH244942 0.149 -1.383 2.584 + 1287TIP3 H144943 0.074 -1.325 2.606 + 1287TIP3 H244944 0.208 -1.324 2.534 + 1287TIP3 OH244945 0.941 -2.112 2.188 + 1287TIP3 H144946 0.897 -2.168 2.253 + 1287TIP3 H244947 0.990 -2.050 2.244 + 1288TIP3 OH244948 -0.054 -1.196 2.658 + 1288TIP3 H144949 -0.061 -1.106 2.620 + 1288TIP3 H244950 -0.142 -1.206 2.696 + 1288TIP3 OH244951 0.922 -1.079 2.422 + 1288TIP3 H144952 0.824 -1.070 2.420 + 1288TIP3 H244953 0.948 -0.995 2.380 + 1288TIP3 OH244954 0.953 -2.194 2.572 + 1288TIP3 H144955 0.875 -2.156 2.527 + 1288TIP3 H244956 1.024 -2.177 2.508 + 1288TIP3 OH244957 0.257 -2.419 2.290 + 1288TIP3 H144958 0.238 -2.513 2.274 + 1288TIP3 H244959 0.169 -2.385 2.313 + 1288TIP3 OH244960 0.780 -0.889 2.082 + 1288TIP3 H144961 0.803 -0.961 2.021 + 1288TIP3 H244962 0.761 -0.816 2.023 + 1288TIP3 OH244963 0.900 -1.114 1.913 + 1288TIP3 H144964 0.831 -1.156 1.860 + 1288TIP3 H244965 0.893 -1.164 1.997 + 1288TIP3 OH244966 1.053 -1.219 2.786 + 1288TIP3 H144967 1.038 -1.283 2.714 + 1288TIP3 H244968 1.061 -1.135 2.737 + 1288TIP3 OH244969 0.503 -1.531 1.724 + 1288TIP3 H144970 0.432 -1.469 1.698 + 1288TIP3 H244971 0.570 -1.506 1.659 + 1288TIP3 OH244972 1.228 -1.600 2.578 + 1288TIP3 H144973 1.154 -1.537 2.587 + 1288TIP3 H244974 1.273 -1.564 2.500 + 1288TIP3 OH244975 0.819 -1.541 1.832 + 1288TIP3 H144976 0.757 -1.508 1.900 + 1288TIP3 H244977 0.889 -1.580 1.888 + 1289TIP3 OH244978 0.812 -1.675 2.748 + 1289TIP3 H144979 0.816 -1.592 2.798 + 1289TIP3 H244980 0.746 -1.648 2.681 + 1289TIP3 OH244981 -0.007 -1.453 2.017 + 1289TIP3 H144982 -0.035 -1.516 1.949 + 1289TIP3 H244983 0.049 -1.510 2.072 + 1289TIP3 OH244984 0.120 -1.117 2.297 + 1289TIP3 H144985 0.130 -1.162 2.211 + 1289TIP3 H244986 0.199 -1.153 2.343 + 1289TIP3 OH244987 0.043 -1.572 2.392 + 1289TIP3 H144988 0.101 -1.570 2.314 + 1289TIP3 H244989 0.086 -1.509 2.452 + 1289TIP3 OH244990 0.637 -1.020 2.450 + 1289TIP3 H144991 0.641 -0.953 2.520 + 1289TIP3 H244992 0.617 -1.102 2.498 + 1289TIP3 OH244993 0.129 -1.140 2.874 + 1289TIP3 H144994 0.077 -1.071 2.920 + 1289TIP3 H244995 0.068 -1.167 2.803 + 1289TIP3 OH244996 -0.171 -1.497 2.788 + 1289TIP3 H144997 -0.174 -1.443 2.869 + 1289TIP3 H244998 -0.266 -1.512 2.770 + 1289TIP3 OH244999 -0.062 -0.916 2.956 + 1289TIP3 H145000 -0.069 -0.914 2.859 + 1289TIP3 H245001 -0.149 -0.950 2.984 + 1289TIP3 OH245002 1.067 -2.411 1.561 + 1289TIP3 H145003 0.980 -2.399 1.605 + 1289TIP3 H245004 1.103 -2.321 1.561 + 1289TIP3 OH245005 -0.120 -1.555 1.734 + 1289TIP3 H145006 -0.159 -1.481 1.780 + 1289TIP3 H245007 -0.174 -1.631 1.762 + 1290TIP3 OH245008 -0.517 -1.309 2.668 + 1290TIP3 H145009 -0.557 -1.308 2.578 + 1290TIP3 H245010 -0.501 -1.405 2.680 + 1290TIP3 OH245011 -0.510 -1.008 2.357 + 1290TIP3 H145012 -0.419 -1.043 2.353 + 1290TIP3 H245013 -0.507 -0.955 2.437 + 1290TIP3 OH245014 1.329 -0.957 2.938 + 1290TIP3 H145015 1.317 -1.051 2.919 + 1290TIP3 H245016 1.238 -0.933 2.966 + 1290TIP3 OH245017 0.394 -1.036 2.819 + 1290TIP3 H145018 0.400 -0.951 2.868 + 1290TIP3 H245019 0.303 -1.064 2.839 + 1290TIP3 OH245020 1.009 -1.820 2.978 + 1290TIP3 H145021 0.955 -1.780 2.908 + 1290TIP3 H245022 1.012 -1.913 2.950 + 1290TIP3 OH245023 -0.303 -1.150 2.798 + 1290TIP3 H145024 -0.268 -1.205 2.872 + 1290TIP3 H245025 -0.369 -1.208 2.757 + 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2.376 -1.537 2.337 + 1303TIP3 H145414 2.382 -1.591 2.418 + 1303TIP3 H245415 2.357 -1.604 2.270 + 1303TIP3 OH245416 1.634 -1.573 2.498 + 1303TIP3 H145417 1.626 -1.649 2.560 + 1303TIP3 H245418 1.700 -1.519 2.544 + 1303TIP3 OH245419 2.755 -1.260 2.167 + 1303TIP3 H145420 2.714 -1.332 2.216 + 1303TIP3 H245421 2.774 -1.197 2.238 + 1303TIP3 OH245422 1.693 -1.121 2.351 + 1303TIP3 H145423 1.671 -1.210 2.318 + 1303TIP3 H245424 1.787 -1.133 2.374 + 1303TIP3 OH245425 1.386 -1.772 1.903 + 1303TIP3 H145426 1.350 -1.681 1.906 + 1303TIP3 H245427 1.321 -1.815 1.846 + 1304TIP3 OH245428 1.461 -1.522 2.084 + 1304TIP3 H145429 1.474 -1.611 2.122 + 1304TIP3 H245430 1.539 -1.512 2.029 + 1304TIP3 OH245431 2.461 -0.725 2.227 + 1304TIP3 H145432 2.518 -0.799 2.199 + 1304TIP3 H245433 2.427 -0.758 2.311 + 1304TIP3 OH245434 2.233 -1.286 2.389 + 1304TIP3 H145435 2.267 -1.362 2.338 + 1304TIP3 H245436 2.311 -1.270 2.445 + 1304TIP3 OH245437 3.096 -2.133 2.455 + 1304TIP3 H145438 3.119 -2.078 2.531 + 1304TIP3 H245439 3.162 -2.102 2.390 + 1304TIP3 OH245440 2.561 -1.850 2.443 + 1304TIP3 H145441 2.573 -1.946 2.454 + 1304TIP3 H245442 2.549 -1.844 2.346 + 1304TIP3 OH245443 1.858 -2.050 2.152 + 1304TIP3 H145444 1.865 -1.966 2.105 + 1304TIP3 H245445 1.824 -2.107 2.080 + 1304TIP3 OH245446 2.642 -2.032 1.986 + 1304TIP3 H145447 2.701 -2.076 2.051 + 1304TIP3 H245448 2.708 -1.990 1.929 + 1304TIP3 OH245449 1.530 -1.774 2.203 + 1304TIP3 H145450 1.587 -1.829 2.259 + 1304TIP3 H245451 1.531 -1.824 2.119 + 1304TIP3 OH245452 2.064 -1.627 2.115 + 1304TIP3 H145453 2.131 -1.674 2.169 + 1304TIP3 H245454 1.996 -1.696 2.105 + 1304TIP3 OH245455 3.174 -1.989 2.707 + 1304TIP3 H145456 3.104 -1.926 2.682 + 1304TIP3 H245457 3.145 -2.010 2.797 + 1305TIP3 OH245458 1.739 -2.172 2.568 + 1305TIP3 H145459 1.696 -2.123 2.496 + 1305TIP3 H245460 1.673 -2.159 2.639 + 1305TIP3 OH245461 2.479 -1.198 1.897 + 1305TIP3 H145462 2.464 -1.210 1.801 + 1305TIP3 H245463 2.437 -1.111 1.912 + 1305TIP3 OH245464 2.030 -1.383 2.579 + 1305TIP3 H145465 1.957 -1.324 2.607 + 1305TIP3 H245466 2.093 -1.320 2.539 + 1305TIP3 OH245467 2.829 -2.111 2.188 + 1305TIP3 H145468 2.785 -2.170 2.250 + 1305TIP3 H245469 2.877 -2.050 2.247 + 1305TIP3 OH245470 1.697 -1.969 2.363 + 1305TIP3 H145471 1.762 -1.911 2.410 + 1305TIP3 H245472 1.755 -2.006 2.293 + 1305TIP3 OH245473 1.829 -1.198 2.652 + 1305TIP3 H145474 1.826 -1.105 2.622 + 1305TIP3 H245475 1.743 -1.204 2.697 + 1305TIP3 OH245476 2.807 -1.080 2.417 + 1305TIP3 H145477 2.709 -1.072 2.422 + 1305TIP3 H245478 2.830 -0.993 2.381 + 1305TIP3 OH245479 2.840 -2.188 2.573 + 1305TIP3 H145480 2.761 -2.152 2.527 + 1305TIP3 H245481 2.910 -2.174 2.507 + 1305TIP3 OH245482 2.152 -2.423 2.278 + 1305TIP3 H145483 2.129 -2.518 2.272 + 1305TIP3 H245484 2.070 -2.385 2.314 + 1305TIP3 OH245485 2.655 -0.890 2.095 + 1305TIP3 H145486 2.681 -0.967 2.043 + 1305TIP3 H245487 2.663 -0.818 2.032 + 1306TIP3 OH245488 2.796 -1.093 1.925 + 1306TIP3 H145489 2.750 -1.140 1.854 + 1306TIP3 H245490 2.783 -1.155 1.999 + 1306TIP3 OH245491 2.935 -1.219 2.786 + 1306TIP3 H145492 2.924 -1.285 2.715 + 1306TIP3 H245493 2.947 -1.136 2.736 + 1306TIP3 OH245494 2.346 -1.523 1.753 + 1306TIP3 H145495 2.294 -1.457 1.704 + 1306TIP3 H245496 2.426 -1.525 1.697 + 1306TIP3 OH245497 2.391 -1.732 1.484 + 1306TIP3 H145498 2.459 -1.673 1.519 + 1306TIP3 H245499 2.431 -1.758 1.401 + 1306TIP3 OH245500 3.114 -1.600 2.578 + 1306TIP3 H145501 3.039 -1.538 2.589 + 1306TIP3 H245502 3.157 -1.563 2.498 + 1306TIP3 OH245503 2.717 -1.526 1.867 + 1306TIP3 H145504 2.646 -1.506 1.932 + 1306TIP3 H245505 2.771 -1.589 1.918 + 1306TIP3 OH245506 2.697 -1.676 2.747 + 1306TIP3 H145507 2.701 -1.595 2.801 + 1306TIP3 H245508 2.631 -1.647 2.681 + 1306TIP3 OH245509 2.005 -1.115 2.319 + 1306TIP3 H145510 2.000 -1.136 2.225 + 1306TIP3 H245511 2.087 -1.159 2.347 + 1306TIP3 OH245512 1.935 -1.566 2.386 + 1306TIP3 H145513 2.000 -1.556 2.316 + 1306TIP3 H245514 1.969 -1.505 2.454 + 1306TIP3 OH245515 2.529 -1.021 2.448 + 1306TIP3 H145516 2.527 -0.953 2.518 + 1306TIP3 H245517 2.502 -1.102 2.495 + 1307TIP3 OH245518 2.015 -1.138 2.872 + 1307TIP3 H145519 1.964 -1.073 2.923 + 1307TIP3 H245520 1.950 -1.165 2.805 + 1307TIP3 OH245521 2.606 -1.586 1.614 + 1307TIP3 H145522 2.658 -1.552 1.689 + 1307TIP3 H245523 2.646 -1.536 1.538 + 1307TIP3 OH245524 1.708 -1.498 2.783 + 1307TIP3 H145525 1.713 -1.442 2.863 + 1307TIP3 H245526 1.612 -1.513 2.777 + 1307TIP3 OH245527 2.359 -0.924 1.967 + 1307TIP3 H145528 2.399 -0.884 2.044 + 1307TIP3 H245529 2.312 -0.849 1.927 + 1307TIP3 OH245530 1.825 -0.921 2.955 + 1307TIP3 H145531 1.813 -0.918 2.859 + 1307TIP3 H245532 1.737 -0.947 2.988 + 1307TIP3 OH245533 2.953 -2.411 1.561 + 1307TIP3 H145534 2.864 -2.402 1.598 + 1307TIP3 H245535 2.986 -2.320 1.565 + 1307TIP3 OH245536 3.063 -0.989 1.462 + 1307TIP3 H145537 3.092 -0.896 1.461 + 1307TIP3 H245538 3.146 -1.039 1.456 + 1307TIP3 OH245539 1.372 -1.309 2.667 + 1307TIP3 H145540 1.326 -1.307 2.581 + 1307TIP3 H245541 1.383 -1.405 2.682 + 1307TIP3 OH245542 1.378 -1.014 2.359 + 1307TIP3 H145543 1.469 -1.045 2.366 + 1307TIP3 H245544 1.370 -0.957 2.437 + 1307TIP3 OH245545 3.213 -0.957 2.934 + 1307TIP3 H145546 3.203 -1.053 2.922 + 1307TIP3 H245547 3.124 -0.932 2.966 + 1308TIP3 OH245548 2.279 -1.033 2.816 + 1308TIP3 H145549 2.286 -0.952 2.870 + 1308TIP3 H245550 2.189 -1.064 2.840 + 1308TIP3 OH245551 2.299 -0.649 1.827 + 1308TIP3 H145552 2.298 -0.657 1.729 + 1308TIP3 H245553 2.325 -0.557 1.840 + 1308TIP3 OH245554 1.642 -0.692 1.980 + 1308TIP3 H145555 1.687 -0.740 2.052 + 1308TIP3 H245556 1.590 -0.769 1.945 + 1308TIP3 OH245557 2.648 -0.725 1.492 + 1308TIP3 H145558 2.678 -0.800 1.437 + 1308TIP3 H245559 2.633 -0.762 1.578 + 1308TIP3 OH245560 2.598 -0.741 1.845 + 1308TIP3 H145561 2.515 -0.708 1.806 + 1308TIP3 H245562 2.593 -0.834 1.824 + 1308TIP3 OH245563 2.892 -1.821 2.979 + 1308TIP3 H145564 2.845 -1.787 2.902 + 1308TIP3 H245565 2.908 -1.914 2.953 + 1308TIP3 OH245566 1.590 -1.155 2.790 + 1308TIP3 H145567 1.616 -1.201 2.872 + 1308TIP3 H245568 1.515 -1.209 2.758 + 1308TIP3 OH245569 1.910 -2.307 2.368 + 1308TIP3 H145570 1.828 -2.315 2.316 + 1308TIP3 H245571 1.884 -2.236 2.428 + 1308TIP3 OH245572 2.346 -2.351 2.732 + 1308TIP3 H145573 2.398 -2.403 2.796 + 1308TIP3 H245574 2.256 -2.384 2.745 + 1308TIP3 OH245575 2.657 -1.975 2.778 + 1308TIP3 H145576 2.609 -1.992 2.861 + 1308TIP3 H245577 2.659 -1.878 2.772 + 1309TIP3 OH245578 2.773 -1.493 1.411 + 1309TIP3 H145579 2.733 -1.492 1.322 + 1309TIP3 H245580 2.855 -1.444 1.397 + 1309TIP3 OH245581 2.330 -2.104 1.460 + 1309TIP3 H145582 2.277 -2.114 1.540 + 1309TIP3 H245583 2.284 -2.166 1.400 + 1309TIP3 OH245584 1.895 -1.830 2.508 + 1309TIP3 H145585 1.839 -1.821 2.587 + 1309TIP3 H245586 1.901 -1.737 2.476 + 1309TIP3 OH245587 1.882 -1.793 1.972 + 1309TIP3 H145588 1.789 -1.821 1.968 + 1309TIP3 H245589 1.918 -1.843 1.895 + 1309TIP3 OH245590 2.451 -1.760 1.875 + 1309TIP3 H145591 2.407 -1.683 1.833 + 1309TIP3 H245592 2.518 -1.781 1.808 + 1309TIP3 OH245593 2.368 -1.745 3.011 + 1309TIP3 H145594 2.319 -1.821 3.046 + 1309TIP3 H245595 2.457 -1.758 3.050 + 1309TIP3 OH245596 2.532 -1.825 2.153 + 1309TIP3 H145597 2.505 -1.769 2.077 + 1309TIP3 H245598 2.555 -1.907 2.105 + 1309TIP3 OH245599 1.629 -1.812 2.691 + 1309TIP3 H145600 1.658 -1.782 2.778 + 1309TIP3 H245601 1.594 -1.900 2.711 + 1309TIP3 OH245602 1.972 -2.055 1.350 + 1309TIP3 H145603 1.932 -2.093 1.431 + 1309TIP3 H245604 1.894 -2.035 1.297 + 1309TIP3 OH245605 1.312 -2.069 2.059 + 1309TIP3 H145606 1.375 -2.072 2.133 + 1309TIP3 H245607 1.363 -2.105 1.984 + 1310TIP3 OH245608 1.470 -2.017 1.632 + 1310TIP3 H145609 1.521 -1.972 1.561 + 1310TIP3 H245610 1.399 -1.952 1.646 + 1310TIP3 OH245611 2.445 -1.658 2.597 + 1310TIP3 H145612 2.490 -1.731 2.548 + 1310TIP3 H245613 2.413 -1.705 2.675 + 1310TIP3 OH245614 2.166 -2.062 2.100 + 1310TIP3 H145615 2.072 -2.072 2.122 + 1310TIP3 H245616 2.208 -2.083 2.185 + 1310TIP3 OH245617 1.624 -1.938 1.965 + 1310TIP3 H145618 1.541 -1.910 1.923 + 1310TIP3 H245619 1.648 -2.018 1.916 + 1310TIP3 OH245620 1.990 -1.892 1.740 + 1310TIP3 H145621 2.086 -1.902 1.731 + 1310TIP3 H245622 1.962 -1.856 1.654 + 1310TIP3 OH245623 2.605 -2.148 2.399 + 1310TIP3 H145624 2.544 -2.148 2.477 + 1310TIP3 H245625 2.545 -2.182 2.331 + 1310TIP3 OH245626 1.844 -1.784 1.516 + 1310TIP3 H145627 1.772 -1.805 1.455 + 1310TIP3 H245628 1.916 -1.762 1.454 + 1310TIP3 OH245629 2.905 -0.571 3.069 + 1310TIP3 H145630 2.930 -0.526 2.987 + 1310TIP3 H245631 2.974 -0.542 3.130 + 1310TIP3 OH245632 1.697 -1.309 3.010 + 1310TIP3 H145633 1.764 -1.300 3.081 + 1310TIP3 H245634 1.616 -1.312 3.065 + 1310TIP3 OH245635 2.259 -1.799 2.274 + 1310TIP3 H145636 2.332 -1.844 2.230 + 1310TIP3 H245637 2.242 -1.859 2.350 + 1311TIP3 OH245638 1.801 -2.167 1.903 + 1311TIP3 H145639 1.741 -2.243 1.913 + 1311TIP3 H245640 1.877 -2.207 1.858 + 1311TIP3 OH245641 2.168 -1.957 2.501 + 1311TIP3 H145642 2.088 -1.904 2.510 + 1311TIP3 H245643 2.217 -1.937 2.584 + 1311TIP3 OH245644 2.170 -1.320 1.686 + 1311TIP3 H145645 2.090 -1.363 1.652 + 1311TIP3 H245646 2.152 -1.307 1.780 + 1311TIP3 OH245647 2.902 -1.408 2.569 + 1311TIP3 H145648 2.950 -1.353 2.503 + 1311TIP3 H245649 2.816 -1.420 2.526 + 1311TIP3 OH245650 2.595 -2.039 1.475 + 1311TIP3 H145651 2.497 -2.042 1.468 + 1311TIP3 H245652 2.610 -1.964 1.536 + 1311TIP3 OH245653 2.343 -1.322 2.828 + 1311TIP3 H145654 2.315 -1.356 2.914 + 1311TIP3 H245655 2.312 -1.231 2.830 + 1311TIP3 OH245656 2.662 -1.858 1.683 + 1311TIP3 H145657 2.753 -1.871 1.717 + 1311TIP3 H245658 2.666 -1.770 1.640 + 1311TIP3 OH245659 1.709 -1.393 2.255 + 1311TIP3 H145660 1.790 -1.408 2.206 + 1311TIP3 H245661 1.703 -1.474 2.309 + 1311TIP3 OH245662 2.428 -1.195 1.615 + 1311TIP3 H145663 2.391 -1.105 1.611 + 1311TIP3 H245664 2.352 -1.246 1.581 + 1311TIP3 OH245665 1.420 -1.558 2.805 + 1311TIP3 H145666 1.434 -1.602 2.891 + 1311TIP3 H245667 1.357 -1.617 2.760 + 1312TIP3 OH245668 2.117 -1.605 3.002 + 1312TIP3 H145669 2.083 -1.633 2.915 + 1312TIP3 H245670 2.209 -1.635 2.996 + 1312TIP3 OH245671 2.570 -1.060 2.775 + 1312TIP3 H145672 2.473 -1.055 2.770 + 1312TIP3 H245673 2.586 -1.039 2.868 + 1312TIP3 OH245674 3.123 -1.861 1.653 + 1312TIP3 H145675 3.068 -1.878 1.575 + 1312TIP3 H245676 3.136 -1.765 1.640 + 1312TIP3 OH245677 3.168 -1.254 2.932 + 1312TIP3 H145678 3.073 -1.234 2.916 + 1312TIP3 H245679 3.199 -1.272 2.842 + 1312TIP3 OH245680 2.668 -1.464 2.400 + 1312TIP3 H145681 2.575 -1.479 2.377 + 1312TIP3 H245682 2.711 -1.537 2.351 + 1312TIP3 OH245683 1.929 -1.060 2.019 + 1312TIP3 H145684 1.974 -0.980 1.987 + 1312TIP3 H245685 1.845 -1.051 1.970 + 1312TIP3 OH245686 1.520 -1.571 1.485 + 1312TIP3 H145687 1.586 -1.505 1.512 + 1312TIP3 H245688 1.439 -1.521 1.497 + 1312TIP3 OH245689 2.066 -1.326 1.964 + 1312TIP3 H145690 2.092 -1.232 1.962 + 1312TIP3 H245691 2.000 -1.320 2.033 + 1312TIP3 OH245692 2.131 -0.862 2.601 + 1312TIP3 H145693 2.186 -0.787 2.574 + 1312TIP3 H245694 2.191 -0.910 2.659 + 1312TIP3 OH245695 1.968 -0.769 1.933 + 1312TIP3 H145696 1.875 -0.755 1.914 + 1312TIP3 H245697 2.000 -0.678 1.946 + 1313TIP3 OH245698 2.471 -1.287 2.559 + 1313TIP3 H145699 2.441 -1.314 2.648 + 1313TIP3 H245700 2.545 -1.347 2.543 + 1313TIP3 OH245701 2.700 -1.161 1.453 + 1313TIP3 H145702 2.724 -1.210 1.533 + 1313TIP3 H245703 2.603 -1.168 1.456 + 1313TIP3 OH245704 2.767 -0.831 2.796 + 1313TIP3 H145705 2.690 -0.878 2.758 + 1313TIP3 H245706 2.773 -0.751 2.743 + 1313TIP3 OH245707 3.165 -0.727 1.509 + 1313TIP3 H145708 3.229 -0.663 1.475 + 1313TIP3 H245709 3.086 -0.670 1.512 + 1313TIP3 OH245710 1.550 -2.092 2.766 + 1313TIP3 H145711 1.459 -2.066 2.741 + 1313TIP3 H245712 1.535 -2.179 2.807 + 1313TIP3 OH245713 2.786 -1.291 1.692 + 1313TIP3 H145714 2.763 -1.367 1.748 + 1313TIP3 H245715 2.883 -1.287 1.699 + 1313TIP3 OH245716 1.529 -0.915 2.604 + 1313TIP3 H145717 1.555 -1.007 2.620 + 1313TIP3 H245718 1.548 -0.876 2.690 + 1313TIP3 OH245719 2.122 -1.049 1.306 + 1313TIP3 H145720 2.166 -1.113 1.246 + 1313TIP3 H245721 2.058 -1.105 1.352 + 1313TIP3 OH245722 1.973 -1.086 1.661 + 1313TIP3 H145723 2.033 -1.153 1.629 + 1313TIP3 H245724 1.969 -1.024 1.587 + 1313TIP3 OH245725 1.687 -1.356 1.652 + 1313TIP3 H145726 1.597 -1.322 1.665 + 1313TIP3 H245727 1.716 -1.286 1.591 + 1314TIP3 OH245728 2.449 -2.107 2.622 + 1314TIP3 H145729 2.513 -2.080 2.690 + 1314TIP3 H245730 2.401 -2.180 2.665 + 1314TIP3 OH245731 2.510 -2.164 1.748 + 1314TIP3 H145732 2.525 -2.112 1.668 + 1314TIP3 H245733 2.557 -2.112 1.815 + 1314TIP3 OH245734 2.297 -0.944 1.643 + 1314TIP3 H145735 2.209 -0.906 1.652 + 1314TIP3 H245736 2.333 -0.887 1.572 + 1314TIP3 OH245737 2.252 -1.965 1.842 + 1314TIP3 H145738 2.329 -1.906 1.855 + 1314TIP3 H245739 2.224 -1.982 1.934 + 1314TIP3 OH245740 2.289 -1.874 2.757 + 1314TIP3 H145741 2.294 -1.823 2.840 + 1314TIP3 H245742 2.343 -1.951 2.779 + 1314TIP3 OH245743 2.311 -2.264 1.936 + 1314TIP3 H145744 2.292 -2.194 2.002 + 1314TIP3 H245745 2.383 -2.222 1.885 + 1314TIP3 OH245746 2.009 -0.780 1.608 + 1314TIP3 H145747 2.063 -0.703 1.590 + 1314TIP3 H245748 2.003 -0.784 1.704 + 1314TIP3 OH245749 1.883 -2.165 1.589 + 1314TIP3 H145750 1.882 -2.089 1.649 + 1314TIP3 H245751 1.965 -2.210 1.615 + 1314TIP3 OH245752 2.932 -2.065 2.846 + 1314TIP3 H145753 2.838 -2.084 2.850 + 1314TIP3 H245754 2.953 -2.111 2.764 + 1314TIP3 OH245755 2.768 -1.690 2.247 + 1314TIP3 H145756 2.684 -1.734 2.223 + 1314TIP3 H245757 2.816 -1.760 2.296 + 1315TIP3 OH245758 1.533 -1.855 1.415 + 1315TIP3 H145759 1.542 -1.759 1.426 + 1315TIP3 H245760 1.467 -1.860 1.343 + 1315TIP3 OH245761 2.871 -0.804 2.382 + 1315TIP3 H145762 2.852 -0.719 2.338 + 1315TIP3 H245763 2.960 -0.787 2.416 + 1315TIP3 OH245764 1.632 -2.353 2.286 + 1315TIP3 H145765 1.613 -2.355 2.190 + 1315TIP3 H245766 1.597 -2.439 2.316 + 1315TIP3 OH245767 1.532 -0.939 1.889 + 1315TIP3 H145768 1.437 -0.959 1.888 + 1315TIP3 H245769 1.557 -0.966 1.799 + 1315TIP3 OH245770 1.461 -0.712 3.027 + 1315TIP3 H145771 1.518 -0.740 3.101 + 1315TIP3 H245772 1.421 -0.798 3.000 + 1315TIP3 OH245773 1.929 -0.806 3.206 + 1315TIP3 H145774 1.998 -0.870 3.228 + 1315TIP3 H245775 1.906 -0.833 3.116 + 1315TIP3 OH245776 2.341 -0.883 1.346 + 1315TIP3 H145777 2.259 -0.936 1.332 + 1315TIP3 H245778 2.397 -0.926 1.278 + 1315TIP3 OH245779 2.579 -0.980 3.063 + 1315TIP3 H145780 2.538 -1.060 3.102 + 1315TIP3 H245781 2.646 -0.957 3.130 + 1315TIP3 OH245782 2.801 -0.894 1.347 + 1315TIP3 H145783 2.827 -0.978 1.386 + 1315TIP3 H245784 2.868 -0.875 1.280 + 1315TIP3 OH245785 1.456 -1.349 3.140 + 1315TIP3 H145786 1.464 -1.440 3.107 + 1315TIP3 H245787 1.378 -1.319 3.089 + 1316TIP3 OH245788 1.935 -1.309 1.369 + 1316TIP3 H145789 1.871 -1.379 1.381 + 1316TIP3 H245790 1.945 -1.307 1.273 + 1316TIP3 OH245791 2.119 -1.330 3.074 + 1316TIP3 H145792 2.087 -1.298 2.988 + 1316TIP3 H245793 2.126 -1.427 3.060 + 1316TIP3 OH245794 2.655 -1.369 2.812 + 1316TIP3 H145795 2.733 -1.313 2.796 + 1316TIP3 H245796 2.585 -1.303 2.813 + 1316TIP3 OH245797 1.542 -1.635 3.057 + 1316TIP3 H145798 1.615 -1.700 3.058 + 1316TIP3 H245799 1.536 -1.614 3.152 + 1316TIP3 OH245800 1.984 -1.536 1.630 + 1316TIP3 H145801 1.892 -1.560 1.613 + 1316TIP3 H245802 2.019 -1.550 1.539 + 1316TIP3 OH245803 1.906 -1.724 2.799 + 1316TIP3 H145804 1.854 -1.645 2.821 + 1316TIP3 H245805 1.973 -1.687 2.740 + 1316TIP3 OH245806 2.078 -1.693 1.388 + 1316TIP3 H145807 2.073 -1.669 1.293 + 1316TIP3 H245808 2.174 -1.692 1.402 + 1316TIP3 OH245809 2.438 -1.452 3.155 + 1316TIP3 H145810 2.529 -1.471 3.127 + 1316TIP3 H245811 2.412 -1.536 3.196 + 1316TIP3 OH245812 3.045 -1.446 1.328 + 1316TIP3 H145813 3.011 -1.483 1.245 + 1316TIP3 H245814 3.023 -1.351 1.315 + 1316TIP3 OH245815 1.967 -1.993 2.915 + 1316TIP3 H145816 1.973 -2.059 2.844 + 1316TIP3 H245817 1.945 -1.913 2.864 + 1317TIP3 OH245818 2.000 -2.146 2.660 + 1317TIP3 H145819 2.051 -2.095 2.594 + 1317TIP3 H245820 1.909 -2.144 2.624 + 1317TIP3 OH245821 2.153 -1.602 2.699 + 1317TIP3 H145822 2.238 -1.612 2.654 + 1317TIP3 H245823 2.125 -1.514 2.670 + 1317TIP3 OH245824 2.614 -1.810 3.179 + 1317TIP3 H145825 2.636 -1.903 3.191 + 1317TIP3 H245826 2.702 -1.770 3.173 + 1317TIP3 OH245827 2.709 -1.529 3.027 + 1317TIP3 H145828 2.677 -1.468 2.958 + 1317TIP3 H245829 2.798 -1.550 2.991 + 1317TIP3 OH245830 1.788 -1.809 3.095 + 1317TIP3 H145831 1.734 -1.890 3.095 + 1317TIP3 H245832 1.869 -1.839 3.050 + 1317TIP3 OH245833 2.072 -2.414 2.696 + 1317TIP3 H145834 2.055 -2.319 2.679 + 1317TIP3 H245835 2.002 -2.455 2.641 + 1317TIP3 OH245836 2.198 -1.956 3.075 + 1317TIP3 H145837 2.163 -1.978 3.163 + 1317TIP3 H245838 2.118 -1.976 3.020 + 1317TIP3 OH245839 2.452 -2.052 2.961 + 1317TIP3 H145840 2.364 -2.048 3.003 + 1317TIP3 H245841 2.500 -2.114 3.020 + 1317TIP3 OH245842 2.629 -2.201 3.132 + 1317TIP3 H145843 2.626 -2.297 3.148 + 1317TIP3 H245844 2.622 -2.162 3.221 + 1317TIP3 OH245845 1.656 -2.063 3.078 + 1317TIP3 H145846 1.645 -2.133 3.012 + 1317TIP3 H245847 1.631 -2.110 3.160 + 1318TIP3 OH245848 2.056 -2.466 2.977 + 1318TIP3 H145849 2.117 -2.541 2.981 + 1318TIP3 H245850 2.052 -2.450 2.881 + 1318TIP3 OH245851 2.149 -2.280 3.164 + 1318TIP3 H145852 2.119 -2.338 3.091 + 1318TIP3 H245853 2.081 -2.210 3.164 + 1318TIP3 OH245854 1.343 -0.615 1.915 + 1318TIP3 H145855 1.262 -0.646 1.871 + 1318TIP3 H245856 1.347 -0.682 1.988 + 1318TIP3 OH245857 1.385 -0.800 2.134 + 1318TIP3 H145858 1.359 -0.892 2.148 + 1318TIP3 H245859 1.415 -0.778 2.223 + 1318TIP3 OH245860 3.145 -0.682 2.435 + 1318TIP3 H145861 3.154 -0.691 2.531 + 1318TIP3 H245862 3.235 -0.661 2.408 + 1318TIP3 OH245863 3.132 -0.742 2.722 + 1318TIP3 H145864 3.078 -0.817 2.692 + 1318TIP3 H245865 3.185 -0.786 2.790 + 1318TIP3 OH245866 2.931 -1.199 3.153 + 1318TIP3 H145867 2.843 -1.193 3.194 + 1318TIP3 H245868 2.977 -1.120 3.187 + 1318TIP3 OH245869 3.084 -1.304 1.732 + 1318TIP3 H145870 3.175 -1.281 1.755 + 1318TIP3 H245871 3.064 -1.372 1.799 + 1318TIP3 OH245872 3.117 -1.512 1.924 + 1318TIP3 H145873 3.047 -1.569 1.963 + 1318TIP3 H245874 3.183 -1.506 1.996 + 1318TIP3 OH245875 3.089 -1.265 2.422 + 1318TIP3 H145876 3.155 -1.312 2.368 + 1318TIP3 H245877 3.100 -1.173 2.393 + 1319TIP3 OH245878 2.961 -0.969 2.643 + 1319TIP3 H145879 2.890 -0.932 2.698 + 1319TIP3 H245880 2.912 -1.009 2.569 + 1319TIP3 OH245881 3.154 -1.564 1.579 + 1319TIP3 H145882 3.098 -1.543 1.503 + 1319TIP3 H245883 3.131 -1.491 1.639 + 1319TIP3 OH245884 2.986 -1.817 1.407 + 1319TIP3 H145885 2.983 -1.753 1.335 + 1319TIP3 H245886 2.948 -1.897 1.365 + 1319TIP3 OH245887 2.914 -1.700 2.008 + 1319TIP3 H145888 2.903 -1.795 1.990 + 1319TIP3 H245889 2.872 -1.691 2.096 + 1319TIP3 OH245890 1.397 -1.479 2.374 + 1319TIP3 H145891 1.418 -1.475 2.279 + 1319TIP3 H245892 1.485 -1.502 2.412 + 1319TIP3 OH245893 2.975 -1.510 2.922 + 1319TIP3 H145894 3.046 -1.575 2.939 + 1319TIP3 H245895 3.023 -1.428 2.908 + 1319TIP3 OH245896 3.133 -1.708 3.031 + 1319TIP3 H145897 3.049 -1.757 3.017 + 1319TIP3 H245898 3.196 -1.783 3.037 + 1319TIP3 OH245899 2.916 -2.077 1.329 + 1319TIP3 H145900 2.970 -2.129 1.391 + 1319TIP3 H245901 2.834 -2.129 1.320 + 1319TIP3 OH245902 2.900 -1.950 1.827 + 1319TIP3 H145903 2.921 -2.046 1.830 + 1319TIP3 H245904 2.979 -1.915 1.783 + 1319TIP3 OH245905 2.921 -1.889 2.368 + 1319TIP3 H145906 3.019 -1.882 2.369 + 1319TIP3 H245907 2.904 -1.890 2.464 + 1320TIP3 OH245908 2.937 -1.819 2.646 + 1320TIP3 H145909 2.851 -1.784 2.676 + 1320TIP3 H245910 2.988 -1.737 2.630 + 1320TIP3 OH245911 1.387 -1.943 3.017 + 1320TIP3 H145912 1.480 -1.970 3.021 + 1320TIP3 H245913 1.342 -2.029 3.024 + 1320TIP3 OH245914 2.945 -2.230 1.822 + 1320TIP3 H145915 2.953 -2.264 1.913 + 1320TIP3 H245916 2.865 -2.278 1.792 + 1320TIP3 OH245917 1.464 -2.110 2.296 + 1320TIP3 H145918 1.508 -2.196 2.305 + 1320TIP3 H245919 1.531 -2.050 2.334 + 1320TIP3 OH245920 1.320 -1.844 2.404 + 1320TIP3 H145921 1.373 -1.845 2.323 + 1320TIP3 H245922 1.353 -1.764 2.447 + 1320TIP3 OH245923 3.142 -2.182 1.491 + 1320TIP3 H145924 3.171 -2.262 1.443 + 1320TIP3 H245925 3.223 -2.130 1.496 + 1320TIP3 OH245926 1.367 -2.208 1.807 + 1320TIP3 H145927 1.272 -2.204 1.787 + 1320TIP3 H245928 1.406 -2.147 1.741 + 1320TIP3 OH245929 2.887 -0.636 1.989 + 1320TIP3 H145930 2.859 -0.718 1.947 + 1320TIP3 H245931 2.895 -0.659 2.082 + 1320TIP3 OH245932 1.372 -2.320 2.622 + 1320TIP3 H145933 1.300 -2.347 2.682 + 1320TIP3 H245934 1.322 -2.267 2.557 + 1320TIP3 OH245935 1.570 -1.010 3.089 + 1320TIP3 H145936 1.497 -1.013 3.026 + 1320TIP3 H245937 1.525 -1.015 3.174 + 1321TIP3 OH245938 1.855 -0.914 2.658 + 1321TIP3 H145939 1.822 -0.829 2.623 + 1321TIP3 H245940 1.950 -0.903 2.640 + 1321TIP3 OH245941 2.306 -0.782 2.958 + 1321TIP3 H145942 2.317 -0.799 3.053 + 1321TIP3 H245943 2.390 -0.737 2.936 + 1321TIP3 OH245944 2.537 -0.634 2.881 + 1321TIP3 H145945 2.603 -0.703 2.863 + 1321TIP3 H245946 2.565 -0.605 2.970 + 1321TIP3 OH245947 1.594 -0.615 2.691 + 1321TIP3 H145948 1.530 -0.555 2.648 + 1321TIP3 H245949 1.558 -0.615 2.781 + 1321TIP3 OH245950 1.845 -0.637 2.550 + 1321TIP3 H145951 1.757 -0.623 2.591 + 1321TIP3 H245952 1.846 -0.570 2.480 + 1321TIP3 OH245953 2.317 -0.640 2.501 + 1321TIP3 H145954 2.276 -0.596 2.425 + 1321TIP3 H245955 2.322 -0.566 2.565 + 1321TIP3 OH245956 2.550 -0.768 2.592 + 1321TIP3 H145957 2.464 -0.734 2.560 + 1321TIP3 H245958 2.602 -0.686 2.595 + 1321TIP3 OH245959 2.806 -0.594 2.614 + 1321TIP3 H145960 2.795 -0.500 2.591 + 1321TIP3 H245961 2.828 -0.632 2.527 + 1321TIP3 OH245962 1.556 -0.727 2.386 + 1321TIP3 H145963 1.550 -0.780 2.468 + 1321TIP3 H245964 1.625 -0.777 2.337 + 1321TIP3 OH245965 1.747 -0.857 2.234 + 1321TIP3 H145966 1.733 -0.953 2.248 + 1321TIP3 H245967 1.841 -0.848 2.257 + 1322TIP3 OH245968 2.030 -0.812 2.318 + 1322TIP3 H145969 2.046 -0.905 2.293 + 1322TIP3 H245970 2.032 -0.820 2.415 + 1322TIP3 OH245971 2.359 -2.226 2.247 + 1322TIP3 H145972 2.291 -2.295 2.263 + 1322TIP3 H245973 2.420 -2.273 2.188 + 1322TIP3 OH245974 2.856 -2.426 2.293 + 1322TIP3 H145975 2.931 -2.379 2.252 + 1322TIP3 H245976 2.781 -2.396 2.239 + 1322TIP3 OH245977 3.064 -2.314 2.081 + 1322TIP3 H145978 3.135 -2.356 2.029 + 1322TIP3 H245979 3.095 -2.223 2.090 + 1322TIP3 OH245980 1.596 -2.356 2.004 + 1322TIP3 H145981 1.510 -2.367 1.959 + 1322TIP3 H245982 1.637 -2.443 1.988 + 1322TIP3 OH245983 1.478 -2.407 1.591 + 1322TIP3 H145984 1.528 -2.341 1.538 + 1322TIP3 H245985 1.435 -2.351 1.657 + 1322TIP3 OH245986 2.043 -2.372 1.991 + 1322TIP3 H145987 2.135 -2.344 1.978 + 1322TIP3 H245988 2.040 -2.383 2.087 + 1322TIP3 OH245989 2.602 -2.368 2.132 + 1322TIP3 H145990 2.627 -2.386 2.040 + 1322TIP3 H245991 2.563 -2.454 2.158 + 1322TIP3 OH245992 2.713 -2.368 1.731 + 1322TIP3 H145993 2.630 -2.318 1.717 + 1322TIP3 H245994 2.678 -2.458 1.744 + 1322TIP3 OH245995 1.645 -2.229 1.440 + 1322TIP3 H145996 1.706 -2.275 1.380 + 1322TIP3 H245997 1.707 -2.191 1.504 + 1323TIP3 OH245998 2.156 -2.205 1.698 + 1323TIP3 H145999 2.191 -2.264 1.766 + 1323TIP3 H246000 2.180 -2.119 1.735 + 1323TIP3 OH246001 2.332 -0.673 1.551 + 1323TIP3 H146002 2.408 -0.615 1.530 + 1323TIP3 H246003 2.318 -0.715 1.464 + 1323TIP3 OH246004 3.018 -0.793 1.760 + 1323TIP3 H146005 2.974 -0.839 1.687 + 1323TIP3 H246006 3.001 -0.701 1.732 + 1323TIP3 OH246007 1.575 -2.332 2.957 + 1323TIP3 H146008 1.535 -2.413 2.992 + 1323TIP3 H246009 1.667 -2.344 2.983 + 1323TIP3 OH246010 1.814 -2.393 3.131 + 1323TIP3 H146011 1.896 -2.427 3.090 + 1323TIP3 H246012 1.778 -2.473 3.171 + 1323TIP3 OH246013 2.655 -2.481 3.140 + 1323TIP3 H146014 2.657 -2.520 3.230 + 1323TIP3 H246015 2.749 -2.475 3.119 + 1323TIP3 OH246016 2.966 -0.846 3.012 + 1323TIP3 H146017 2.889 -0.869 2.957 + 1323TIP3 H246018 2.944 -0.755 3.039 + 1323TIP3 OH246019 4.206 -1.561 2.335 + 1323TIP3 H146020 4.280 -1.549 2.397 + 1323TIP3 H246021 4.254 -1.576 2.253 + 1323TIP3 OH246022 3.533 -1.571 2.495 + 1323TIP3 H146023 3.518 -1.647 2.553 + 1323TIP3 H246024 3.585 -1.514 2.555 + 1323TIP3 OH246025 3.580 -1.120 2.343 + 1323TIP3 H146026 3.561 -1.212 2.319 + 1323TIP3 H246027 3.669 -1.130 2.382 + 1324TIP3 OH246028 3.289 -1.771 1.894 + 1324TIP3 H146029 3.238 -1.689 1.901 + 1324TIP3 H246030 3.220 -1.832 1.862 + 1324TIP3 OH246031 3.358 -1.529 2.081 + 1324TIP3 H146032 3.370 -1.615 2.127 + 1324TIP3 H246033 3.440 -1.522 2.033 + 1324TIP3 OH246034 4.123 -1.286 2.399 + 1324TIP3 H146035 4.156 -1.364 2.351 + 1324TIP3 H246036 4.201 -1.260 2.450 + 1324TIP3 OH246037 3.748 -2.036 2.141 + 1324TIP3 H146038 3.717 -1.960 2.090 + 1324TIP3 H246039 3.720 -2.107 2.082 + 1324TIP3 OH246040 3.417 -1.777 2.200 + 1324TIP3 H146041 3.472 -1.832 2.258 + 1324TIP3 H246042 3.410 -1.832 2.120 + 1324TIP3 OH246043 3.626 -2.173 2.566 + 1324TIP3 H146044 3.581 -2.120 2.498 + 1324TIP3 H246045 3.561 -2.166 2.639 + 1324TIP3 OH246046 3.905 -1.394 2.569 + 1324TIP3 H146047 3.837 -1.333 2.605 + 1324TIP3 H246048 3.977 -1.333 2.547 + 1324TIP3 OH246049 3.584 -1.965 2.358 + 1324TIP3 H146050 3.648 -1.913 2.412 + 1324TIP3 H246051 3.646 -2.004 2.293 + 1324TIP3 OH246052 3.712 -1.199 2.645 + 1324TIP3 H146053 3.714 -1.103 2.626 + 1324TIP3 H246054 3.629 -1.205 2.696 + 1324TIP3 OH246055 3.335 -1.171 1.761 + 1324TIP3 H146056 3.327 -1.174 1.664 + 1324TIP3 H246057 3.396 -1.097 1.774 + 1325TIP3 OH246058 4.044 -2.425 2.282 + 1325TIP3 H146059 4.016 -2.519 2.282 + 1325TIP3 H246060 3.964 -2.382 2.318 + 1325TIP3 OH246061 4.264 -1.542 1.747 + 1325TIP3 H146062 4.200 -1.471 1.727 + 1325TIP3 H246063 4.334 -1.520 1.686 + 1325TIP3 OH246064 4.288 -1.697 1.465 + 1325TIP3 H146065 4.368 -1.697 1.520 + 1325TIP3 H246066 4.300 -1.775 1.409 + 1325TIP3 OH246067 3.897 -1.115 2.317 + 1325TIP3 H146068 3.897 -1.152 2.228 + 1325TIP3 H246069 3.975 -1.157 2.357 + 1325TIP3 OH246070 3.836 -1.558 2.340 + 1325TIP3 H146071 3.929 -1.565 2.315 + 1325TIP3 H246072 3.844 -1.514 2.427 + 1325TIP3 OH246073 3.904 -1.135 2.869 + 1325TIP3 H146074 3.856 -1.074 2.927 + 1325TIP3 H246075 3.835 -1.161 2.806 + 1325TIP3 OH246076 3.589 -1.493 2.777 + 1325TIP3 H146077 3.600 -1.442 2.859 + 1325TIP3 H246078 3.494 -1.515 2.781 + 1325TIP3 OH246079 4.244 -0.930 1.963 + 1325TIP3 H146080 4.298 -0.883 2.029 + 1325TIP3 H246081 4.200 -0.856 1.918 + 1325TIP3 OH246082 3.708 -0.917 2.955 + 1325TIP3 H146083 3.696 -0.922 2.859 + 1325TIP3 H246084 3.622 -0.948 2.990 + 1325TIP3 OH246085 3.679 -1.582 1.829 + 1325TIP3 H146086 3.656 -1.500 1.781 + 1325TIP3 H246087 3.606 -1.640 1.800 + 1326TIP3 OH246088 3.257 -1.311 2.665 + 1326TIP3 H146089 3.209 -1.317 2.580 + 1326TIP3 H246090 3.269 -1.405 2.688 + 1326TIP3 OH246091 3.266 -1.010 2.351 + 1326TIP3 H146092 3.354 -1.047 2.368 + 1326TIP3 H246093 3.252 -0.959 2.432 + 1326TIP3 OH246094 4.168 -1.030 2.814 + 1326TIP3 H146095 4.181 -0.948 2.864 + 1326TIP3 H246096 4.082 -1.063 2.846 + 1326TIP3 OH246097 4.179 -0.651 1.810 + 1326TIP3 H146098 4.207 -0.649 1.718 + 1326TIP3 H246099 4.208 -0.567 1.845 + 1326TIP3 OH246100 3.555 -0.765 1.969 + 1326TIP3 H146101 3.579 -0.801 2.057 + 1326TIP3 H246102 3.468 -0.804 1.954 + 1326TIP3 OH246103 3.477 -1.156 2.789 + 1326TIP3 H146104 3.502 -1.197 2.874 + 1326TIP3 H246105 3.402 -1.212 2.760 + 1326TIP3 OH246106 3.797 -2.302 2.360 + 1326TIP3 H146107 3.711 -2.316 2.317 + 1326TIP3 H246108 3.772 -2.238 2.429 + 1326TIP3 OH246109 4.233 -2.372 2.794 + 1326TIP3 H146110 4.245 -2.445 2.858 + 1326TIP3 H246111 4.142 -2.390 2.763 + 1326TIP3 OH246112 4.227 -2.091 1.465 + 1326TIP3 H146113 4.169 -2.114 1.539 + 1326TIP3 H246114 4.204 -2.159 1.401 + 1326TIP3 OH246115 3.774 -1.831 2.507 + 1326TIP3 H146116 3.724 -1.822 2.590 + 1326TIP3 H246117 3.781 -1.739 2.477 + 1327TIP3 OH246118 4.274 -1.774 1.939 + 1327TIP3 H146119 4.274 -1.679 1.917 + 1327TIP3 H246120 4.363 -1.788 1.976 + 1327TIP3 OH246121 4.247 -1.741 3.019 + 1327TIP3 H146122 4.195 -1.821 3.041 + 1327TIP3 H246123 4.337 -1.778 3.026 + 1327TIP3 OH246124 3.516 -1.811 2.689 + 1327TIP3 H146125 3.542 -1.784 2.778 + 1327TIP3 H246126 3.478 -1.899 2.708 + 1327TIP3 OH246127 3.858 -2.040 1.349 + 1327TIP3 H146128 3.824 -2.085 1.429 + 1327TIP3 H246129 3.783 -2.046 1.288 + 1327TIP3 OH246130 3.218 -2.049 2.051 + 1327TIP3 H146131 3.266 -2.074 2.133 + 1327TIP3 H246132 3.253 -2.109 1.984 + 1327TIP3 OH246133 3.362 -2.020 1.624 + 1327TIP3 H146134 3.411 -1.969 1.557 + 1327TIP3 H246135 3.289 -1.959 1.645 + 1327TIP3 OH246136 4.347 -1.691 2.629 + 1327TIP3 H146137 4.370 -1.760 2.563 + 1327TIP3 H246138 4.275 -1.736 2.675 + 1327TIP3 OH246139 4.048 -2.082 2.098 + 1327TIP3 H146140 3.955 -2.077 2.128 + 1327TIP3 H246141 4.094 -2.061 2.181 + 1327TIP3 OH246142 3.548 -1.911 1.956 + 1327TIP3 H146143 3.459 -1.889 1.924 + 1327TIP3 H246144 3.562 -2.000 1.918 + 1327TIP3 OH246145 3.872 -1.845 1.773 + 1327TIP3 H146146 3.951 -1.900 1.755 + 1327TIP3 H246147 3.828 -1.842 1.685 + 1328TIP3 OH246148 3.732 -1.793 1.526 + 1328TIP3 H146149 3.661 -1.813 1.464 + 1328TIP3 H246150 3.807 -1.773 1.467 + 1328TIP3 OH246151 3.583 -1.307 3.010 + 1328TIP3 H146152 3.651 -1.300 3.081 + 1328TIP3 H246153 3.503 -1.312 3.066 + 1328TIP3 OH246154 4.116 -1.833 2.230 + 1328TIP3 H146155 4.205 -1.847 2.194 + 1328TIP3 H246156 4.137 -1.832 2.325 + 1328TIP3 OH246157 3.684 -2.168 1.896 + 1328TIP3 H146158 3.620 -2.240 1.918 + 1328TIP3 H246159 3.762 -2.219 1.871 + 1328TIP3 OH246160 4.047 -1.974 2.511 + 1328TIP3 H146161 3.978 -1.907 2.500 + 1328TIP3 H246162 4.104 -1.934 2.580 + 1328TIP3 OH246163 4.069 -1.339 1.704 + 1328TIP3 H146164 3.993 -1.384 1.661 + 1328TIP3 H246165 4.042 -1.336 1.798 + 1328TIP3 OH246166 4.188 -1.339 2.818 + 1328TIP3 H146167 4.190 -1.353 2.913 + 1328TIP3 H246168 4.216 -1.247 2.808 + 1328TIP3 OH246169 3.596 -1.395 2.253 + 1328TIP3 H146170 3.685 -1.410 2.219 + 1328TIP3 H246171 3.588 -1.470 2.314 + 1328TIP3 OH246172 4.286 -1.197 1.598 + 1328TIP3 H146173 4.260 -1.107 1.625 + 1328TIP3 H246174 4.209 -1.248 1.630 + 1328TIP3 OH246175 3.305 -1.558 2.804 + 1328TIP3 H146176 3.319 -1.600 2.892 + 1328TIP3 H246177 3.242 -1.619 2.762 + 1329TIP3 OH246178 4.002 -1.607 3.005 + 1329TIP3 H146179 3.972 -1.638 2.919 + 1329TIP3 H246180 4.096 -1.632 3.002 + 1329TIP3 OH246181 3.813 -1.061 2.001 + 1329TIP3 H146182 3.865 -0.980 1.996 + 1329TIP3 H246183 3.726 -1.028 1.978 + 1329TIP3 OH246184 3.422 -1.583 1.458 + 1329TIP3 H146185 3.475 -1.510 1.493 + 1329TIP3 H246186 3.331 -1.557 1.485 + 1329TIP3 OH246187 3.962 -1.318 1.968 + 1329TIP3 H146188 3.977 -1.223 1.980 + 1329TIP3 H246189 3.879 -1.329 2.014 + 1329TIP3 OH246190 4.020 -0.859 2.604 + 1329TIP3 H146191 4.081 -0.788 2.573 + 1329TIP3 H246192 4.080 -0.912 2.658 + 1329TIP3 OH246193 3.857 -0.767 1.927 + 1329TIP3 H146194 3.761 -0.751 1.932 + 1329TIP3 H246195 3.894 -0.680 1.951 + 1329TIP3 OH246196 3.435 -2.093 2.763 + 1329TIP3 H146197 3.342 -2.068 2.744 + 1329TIP3 H246198 3.424 -2.177 2.811 + 1329TIP3 OH246199 3.414 -0.919 2.606 + 1329TIP3 H146200 3.442 -1.010 2.628 + 1329TIP3 H246201 3.431 -0.875 2.690 + 1329TIP3 OH246202 3.992 -1.047 1.309 + 1329TIP3 H146203 4.031 -1.121 1.258 + 1329TIP3 H246204 3.959 -1.093 1.387 + 1329TIP3 OH246205 3.884 -1.107 1.585 + 1329TIP3 H146206 3.939 -1.153 1.649 + 1329TIP3 H246207 3.898 -1.013 1.610 + 1330TIP3 OH246208 3.567 -1.361 1.627 + 1330TIP3 H146209 3.490 -1.321 1.671 + 1330TIP3 H246210 3.609 -1.283 1.586 + 1330TIP3 OH246211 4.341 -2.063 2.670 + 1330TIP3 H146212 4.378 -2.140 2.713 + 1330TIP3 H246213 4.275 -2.102 2.611 + 1330TIP3 OH246214 4.165 -0.940 1.635 + 1330TIP3 H146215 4.089 -0.885 1.658 + 1330TIP3 H246216 4.213 -0.883 1.573 + 1330TIP3 OH246217 4.127 -1.978 1.841 + 1330TIP3 H146218 4.193 -1.908 1.864 + 1330TIP3 H246219 4.104 -2.004 1.933 + 1330TIP3 OH246220 4.169 -1.874 2.759 + 1330TIP3 H146221 4.182 -1.829 2.844 + 1330TIP3 H246222 4.237 -1.944 2.762 + 1330TIP3 OH246223 4.193 -2.268 1.956 + 1330TIP3 H146224 4.166 -2.193 2.014 + 1330TIP3 H246225 4.275 -2.234 1.916 + 1330TIP3 OH246226 3.890 -0.832 1.642 + 1330TIP3 H146227 3.891 -0.751 1.587 + 1330TIP3 H246228 3.883 -0.795 1.732 + 1330TIP3 OH246229 3.773 -2.154 1.584 + 1330TIP3 H146230 3.757 -2.091 1.657 + 1330TIP3 H246231 3.850 -2.204 1.616 + 1330TIP3 OH246232 3.608 -1.079 1.499 + 1330TIP3 H146233 3.682 -1.027 1.535 + 1330TIP3 H246234 3.655 -1.124 1.427 + 1330TIP3 OH246235 3.431 -1.851 1.400 + 1330TIP3 H146236 3.433 -1.754 1.418 + 1330TIP3 H246237 3.341 -1.861 1.365 + 1331TIP3 OH246238 3.519 -2.355 2.286 + 1331TIP3 H146239 3.496 -2.358 2.191 + 1331TIP3 H246240 3.484 -2.439 2.319 + 1331TIP3 OH246241 3.346 -0.712 3.027 + 1331TIP3 H146242 3.404 -0.738 3.100 + 1331TIP3 H246243 3.306 -0.798 3.002 + 1331TIP3 OH246244 3.820 -0.797 3.197 + 1331TIP3 H146245 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3.977 -1.693 1.402 + 1332TIP3 H146272 3.973 -1.696 1.305 + 1332TIP3 H246273 4.073 -1.689 1.417 + 1332TIP3 OH246274 4.281 -1.476 3.165 + 1332TIP3 H146275 4.358 -1.509 3.117 + 1332TIP3 H246276 4.267 -1.549 3.228 + 1332TIP3 OH246277 3.860 -1.991 2.917 + 1332TIP3 H146278 3.861 -2.059 2.847 + 1332TIP3 H246279 3.836 -1.911 2.867 + 1332TIP3 OH246280 3.887 -2.149 2.658 + 1332TIP3 H146281 3.936 -2.091 2.596 + 1332TIP3 H246282 3.795 -2.144 2.625 + 1332TIP3 OH246283 4.059 -1.610 2.686 + 1332TIP3 H146284 4.138 -1.609 2.631 + 1332TIP3 H246285 4.032 -1.516 2.681 + 1332TIP3 OH246286 3.674 -1.810 3.093 + 1332TIP3 H146287 3.618 -1.890 3.094 + 1332TIP3 H246288 3.755 -1.844 3.051 + 1332TIP3 OH246289 3.972 -2.409 2.694 + 1332TIP3 H146290 3.947 -2.316 2.678 + 1332TIP3 H246291 3.904 -2.456 2.642 + 1332TIP3 OH246292 4.102 -1.965 3.070 + 1332TIP3 H146293 4.065 -1.989 3.156 + 1332TIP3 H246294 4.027 -1.987 3.012 + 1332TIP3 OH246295 3.539 -2.065 3.075 + 1332TIP3 H146296 3.529 -2.137 3.010 + 1332TIP3 H246297 3.512 -2.109 3.157 + 1333TIP3 OH246298 3.945 -2.464 2.979 + 1333TIP3 H146299 4.006 -2.539 2.982 + 1333TIP3 H246300 3.940 -2.447 2.883 + 1333TIP3 OH246301 4.036 -2.283 3.172 + 1333TIP3 H146302 4.005 -2.338 3.097 + 1333TIP3 H246303 3.973 -2.210 3.171 + 1333TIP3 OH246304 3.956 -0.579 1.512 + 1333TIP3 H146305 4.052 -0.570 1.520 + 1333TIP3 H246306 3.941 -0.528 1.431 + 1333TIP3 OH246307 3.336 -1.146 1.476 + 1333TIP3 H146308 3.430 -1.119 1.472 + 1333TIP3 H246309 3.331 -1.212 1.404 + 1333TIP3 OH246310 3.229 -0.622 1.926 + 1333TIP3 H146311 3.143 -0.643 1.888 + 1333TIP3 H246312 3.231 -0.679 2.005 + 1333TIP3 OH246313 3.269 -0.836 2.122 + 1333TIP3 H146314 3.247 -0.912 2.181 + 1333TIP3 H246315 3.307 -0.779 2.191 + 1333TIP3 OH246316 3.286 -1.474 2.375 + 1333TIP3 H146317 3.310 -1.477 2.281 + 1333TIP3 H246318 3.372 -1.499 2.417 + 1333TIP3 OH246319 3.239 -1.983 3.028 + 1333TIP3 H146320 3.332 -2.008 3.025 + 1333TIP3 H246321 3.196 -2.070 3.038 + 1333TIP3 OH246322 3.352 -2.110 2.291 + 1333TIP3 H146323 3.392 -2.197 2.308 + 1333TIP3 H246324 3.415 -2.051 2.336 + 1333TIP3 OH246325 3.206 -1.844 2.399 + 1333TIP3 H146326 3.262 -1.842 2.320 + 1333TIP3 H246327 3.238 -1.768 2.448 + 1334TIP3 OH246328 3.251 -2.206 1.809 + 1334TIP3 H146329 3.156 -2.205 1.787 + 1334TIP3 H246330 3.290 -2.148 1.742 + 1334TIP3 OH246331 3.231 -2.325 2.641 + 1334TIP3 H146332 3.170 -2.360 2.708 + 1334TIP3 H246333 3.171 -2.280 2.580 + 1334TIP3 OH246334 3.456 -1.009 3.086 + 1334TIP3 H146335 3.378 -1.011 3.030 + 1334TIP3 H246336 3.419 -1.018 3.175 + 1334TIP3 OH246337 3.741 -0.917 2.652 + 1334TIP3 H146338 3.710 -0.829 2.623 + 1334TIP3 H246339 3.837 -0.905 2.640 + 1334TIP3 OH246340 4.219 -0.747 2.948 + 1334TIP3 H146341 4.204 -0.785 3.036 + 1334TIP3 H246342 4.315 -0.728 2.954 + 1334TIP3 OH246343 3.477 -0.615 2.688 + 1334TIP3 H146344 3.415 -0.551 2.650 + 1334TIP3 H246345 3.449 -0.615 2.780 + 1334TIP3 OH246346 3.726 -0.642 2.545 + 1334TIP3 H146347 3.643 -0.621 2.591 + 1334TIP3 H246348 3.734 -0.569 2.481 + 1334TIP3 OH246349 4.195 -0.662 2.502 + 1334TIP3 H146350 4.180 -0.610 2.421 + 1334TIP3 H246351 4.259 -0.609 2.549 + 1334TIP3 OH246352 3.436 -0.737 2.384 + 1334TIP3 H146353 3.432 -0.783 2.470 + 1334TIP3 H246354 3.514 -0.780 2.344 + 1334TIP3 OH246355 3.635 -0.866 2.225 + 1334TIP3 H146356 3.623 -0.957 2.259 + 1334TIP3 H246357 3.725 -0.845 2.259 + 1335TIP3 OH246358 3.908 -0.815 2.318 + 1335TIP3 H146359 3.934 -0.906 2.298 + 1335TIP3 H246360 3.921 -0.814 2.414 + 1335TIP3 OH246361 4.265 -2.258 2.248 + 1335TIP3 H146362 4.182 -2.306 2.263 + 1335TIP3 H246363 4.299 -2.302 2.170 + 1335TIP3 OH246364 3.482 -2.355 2.000 + 1335TIP3 H146365 3.394 -2.369 1.959 + 1335TIP3 H246366 3.522 -2.443 1.990 + 1335TIP3 OH246367 3.365 -2.407 1.594 + 1335TIP3 H146368 3.411 -2.340 1.540 + 1335TIP3 H246369 3.320 -2.353 1.660 + 1335TIP3 OH246370 3.930 -2.367 1.992 + 1335TIP3 H146371 4.024 -2.344 1.983 + 1335TIP3 H246372 3.925 -2.383 2.087 + 1335TIP3 OH246373 3.333 -0.842 1.729 + 1335TIP3 H146374 3.304 -0.832 1.637 + 1335TIP3 H246375 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1352TIP3 H146893 -2.609 0.136 3.020 + 1352TIP3 H246894 -2.460 0.121 3.040 + 1352TIP3 OH246895 -2.739 -0.203 1.360 + 1352TIP3 H146896 -2.669 -0.259 1.395 + 1352TIP3 H246897 -2.806 -0.269 1.341 + 1353TIP3 OH246898 -2.775 -0.056 1.820 + 1353TIP3 H146899 -2.744 -0.149 1.829 + 1353TIP3 H246900 -2.697 -0.017 1.777 + 1353TIP3 OH246901 -2.737 0.000 2.367 + 1353TIP3 H146902 -2.640 0.001 2.364 + 1353TIP3 H246903 -2.751 -0.002 2.463 + 1353TIP3 OH246904 -2.719 0.067 2.649 + 1353TIP3 H146905 -2.805 0.103 2.677 + 1353TIP3 H246906 -2.669 0.147 2.628 + 1353TIP3 OH246907 -4.285 -0.070 3.010 + 1353TIP3 H146908 -4.196 -0.108 3.015 + 1353TIP3 H246909 -4.343 -0.145 3.032 + 1353TIP3 OH246910 -2.464 -0.518 3.179 + 1353TIP3 H146911 -2.422 -0.588 3.125 + 1353TIP3 H246912 -2.461 -0.441 3.120 + 1353TIP3 OH246913 -2.713 -0.333 1.827 + 1353TIP3 H146914 -2.701 -0.373 1.914 + 1353TIP3 H246915 -2.785 -0.386 1.789 + 1353TIP3 OH246916 -4.194 -0.213 2.322 + 1353TIP3 H146917 -4.161 -0.304 2.327 + 1353TIP3 H246918 -4.115 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H147073 -2.290 0.666 1.659 + 1358TIP3 H247074 -2.280 0.723 1.800 + 1358TIP3 OH247075 -0.968 0.811 2.436 + 1358TIP3 H147076 -1.061 0.827 2.421 + 1358TIP3 H247077 -0.928 0.891 2.396 + 1359TIP3 OH247078 -0.958 -0.299 2.569 + 1359TIP3 H147079 -1.029 -0.245 2.533 + 1359TIP3 H247080 -0.895 -0.305 2.496 + 1359TIP3 OH247081 -1.604 -0.529 2.278 + 1359TIP3 H147082 -1.628 -0.623 2.267 + 1359TIP3 H247083 -1.687 -0.489 2.309 + 1359TIP3 OH247084 -1.126 0.971 2.044 + 1359TIP3 H147085 -1.061 0.902 2.024 + 1359TIP3 H247086 -1.069 1.049 2.053 + 1359TIP3 OH247087 -0.846 0.665 2.784 + 1359TIP3 H147088 -0.844 0.600 2.711 + 1359TIP3 H247089 -0.823 0.748 2.739 + 1359TIP3 OH247090 -0.657 0.264 2.553 + 1359TIP3 H147091 -0.714 0.340 2.575 + 1359TIP3 H247092 -0.600 0.301 2.483 + 1359TIP3 OH247093 -1.077 0.210 2.744 + 1359TIP3 H147094 -1.073 0.286 2.803 + 1359TIP3 H247095 -1.144 0.242 2.681 + 1359TIP3 OH247096 -1.918 0.428 2.045 + 1359TIP3 H147097 -1.917 0.412 1.950 + 1359TIP3 H247098 -1.839 0.379 2.075 + 1359TIP3 OH247099 -1.746 0.746 2.324 + 1359TIP3 H147100 -1.775 0.739 2.231 + 1359TIP3 H247101 -1.653 0.722 2.317 + 1359TIP3 OH247102 -1.843 0.351 2.397 + 1359TIP3 H147103 -1.787 0.326 2.321 + 1359TIP3 H247104 -1.781 0.386 2.461 + 1359TIP3 OH247105 -1.284 0.862 2.463 + 1359TIP3 H147106 -1.251 0.939 2.512 + 1359TIP3 H247107 -1.249 0.787 2.512 + 1360TIP3 OH247108 -1.753 0.752 2.865 + 1360TIP3 H147109 -1.799 0.812 2.927 + 1360TIP3 H247110 -1.828 0.723 2.810 + 1360TIP3 OH247111 -2.062 0.395 2.779 + 1360TIP3 H147112 -2.059 0.444 2.864 + 1360TIP3 H247113 -2.157 0.372 2.776 + 1360TIP3 OH247114 -1.947 0.963 2.950 + 1360TIP3 H147115 -1.963 0.960 2.855 + 1360TIP3 H247116 -2.034 0.939 2.987 + 1360TIP3 OH247117 -2.397 0.575 2.664 + 1360TIP3 H147118 -2.451 0.576 2.583 + 1360TIP3 H247119 -2.389 0.479 2.683 + 1360TIP3 OH247120 -2.395 0.866 2.361 + 1360TIP3 H147121 -2.301 0.843 2.371 + 1360TIP3 H247122 -2.406 0.930 2.432 + 1360TIP3 OH247123 -0.556 0.933 2.938 + 1360TIP3 H147124 -0.563 0.839 2.917 + 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H247254 -0.809 1.099 2.411 + 1364TIP3 OH247255 -2.146 -0.466 2.287 + 1364TIP3 H147256 -2.159 -0.470 2.189 + 1364TIP3 H247257 -2.178 -0.553 2.315 + 1365TIP3 OH247258 -2.247 0.879 1.918 + 1365TIP3 H147259 -2.328 0.929 1.933 + 1365TIP3 H247260 -2.210 0.926 1.842 + 1365TIP3 OH247261 -2.308 1.171 3.025 + 1365TIP3 H147262 -2.254 1.147 3.103 + 1365TIP3 H247263 -2.351 1.086 3.003 + 1365TIP3 OH247264 -1.842 1.081 3.205 + 1365TIP3 H147265 -1.775 1.016 3.230 + 1365TIP3 H247266 -1.864 1.052 3.115 + 1365TIP3 OH247267 -1.191 0.902 3.060 + 1365TIP3 H147268 -1.231 0.825 3.105 + 1365TIP3 H247269 -1.125 0.930 3.126 + 1365TIP3 OH247270 -2.314 0.536 3.139 + 1365TIP3 H147271 -2.307 0.445 3.109 + 1365TIP3 H247272 -2.392 0.567 3.089 + 1365TIP3 OH247273 -1.650 0.559 3.074 + 1365TIP3 H147274 -1.683 0.586 2.987 + 1365TIP3 H247275 -1.634 0.463 3.061 + 1365TIP3 OH247276 -1.129 0.528 2.803 + 1365TIP3 H147277 -1.037 0.557 2.790 + 1365TIP3 H247278 -1.170 0.614 2.825 + 1365TIP3 OH247279 -2.228 0.252 3.057 + 1365TIP3 H147280 -2.158 0.184 3.058 + 1365TIP3 H247281 -2.235 0.272 3.151 + 1365TIP3 OH247282 -1.860 0.161 2.802 + 1365TIP3 H147283 -1.917 0.236 2.828 + 1365TIP3 H247284 -1.805 0.201 2.733 + 1365TIP3 OH247285 -1.332 0.432 3.156 + 1365TIP3 H147286 -1.240 0.412 3.133 + 1365TIP3 H247287 -1.358 0.350 3.201 + 1366TIP3 OH247288 -1.803 -0.108 2.915 + 1366TIP3 H147289 -1.799 -0.176 2.845 + 1366TIP3 H247290 -1.829 -0.029 2.864 + 1366TIP3 OH247291 -1.774 -0.255 2.663 + 1366TIP3 H147292 -1.721 -0.217 2.591 + 1366TIP3 H247293 -1.863 -0.262 2.624 + 1366TIP3 OH247294 -1.632 0.308 2.671 + 1366TIP3 H147295 -1.542 0.279 2.646 + 1366TIP3 H247296 -1.636 0.398 2.641 + 1366TIP3 OH247297 -1.158 0.077 3.176 + 1366TIP3 H147298 -1.140 -0.016 3.194 + 1366TIP3 H247299 -1.069 0.114 3.175 + 1366TIP3 OH247300 -1.061 0.356 3.023 + 1366TIP3 H147301 -1.095 0.419 2.957 + 1366TIP3 H247302 -0.970 0.341 2.990 + 1366TIP3 OH247303 -1.983 0.078 3.089 + 1366TIP3 H147304 -2.038 -0.002 3.097 + 1366TIP3 H247305 -1.901 0.041 3.052 + 1366TIP3 OH247306 -1.699 -0.527 2.697 + 1366TIP3 H147307 -1.717 -0.433 2.680 + 1366TIP3 H247308 -1.766 -0.571 2.640 + 1366TIP3 OH247309 -1.575 -0.067 3.073 + 1366TIP3 H147310 -1.606 -0.093 3.162 + 1366TIP3 H247311 -1.655 -0.092 3.021 + 1366TIP3 OH247312 -1.319 -0.164 2.961 + 1366TIP3 H147313 -1.408 -0.166 3.001 + 1366TIP3 H247314 -1.272 -0.230 3.016 + 1366TIP3 OH247315 -1.133 -0.317 3.133 + 1366TIP3 H147316 -1.149 -0.412 3.146 + 1366TIP3 H247317 -1.154 -0.277 3.219 + 1367TIP3 OH247318 -2.117 -0.177 3.078 + 1367TIP3 H147319 -2.126 -0.249 3.013 + 1367TIP3 H247320 -2.139 -0.225 3.161 + 1367TIP3 OH247321 -1.714 -0.578 2.977 + 1367TIP3 H147322 -1.656 -0.656 2.982 + 1367TIP3 H247323 -1.717 -0.565 2.881 + 1367TIP3 OH247324 -1.619 -0.390 3.161 + 1367TIP3 H147325 -1.647 -0.451 3.090 + 1367TIP3 H247326 -1.693 -0.327 3.165 + 1367TIP3 OH247327 -1.674 1.264 1.510 + 1367TIP3 H147328 -1.587 1.302 1.525 + 1367TIP3 H247329 -1.711 1.329 1.448 + 1367TIP3 OH247330 -2.291 0.741 1.451 + 1367TIP3 H147331 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H247383 -0.649 -0.373 2.930 + 1369TIP3 OH247384 -2.403 -0.290 1.810 + 1369TIP3 H147385 -2.488 -0.327 1.780 + 1369TIP3 H247386 -2.348 -0.310 1.732 + 1369TIP3 OH247387 -0.934 1.187 2.018 + 1369TIP3 H147388 -0.892 1.171 1.931 + 1369TIP3 H247389 -0.867 1.241 2.061 + 1369TIP3 OH247390 -2.400 -0.431 2.626 + 1369TIP3 H147391 -2.471 -0.466 2.681 + 1369TIP3 H247392 -2.450 -0.384 2.557 + 1369TIP3 OH247393 -2.200 0.869 3.081 + 1369TIP3 H147394 -2.280 0.877 3.025 + 1369TIP3 H247395 -2.237 0.868 3.170 + 1369TIP3 OH247396 -1.915 0.956 2.650 + 1369TIP3 H147397 -1.958 1.039 2.622 + 1369TIP3 H247398 -1.821 0.980 2.637 + 1369TIP3 OH247399 -1.461 1.091 2.951 + 1369TIP3 H147400 -1.455 1.083 3.048 + 1369TIP3 H247401 -1.383 1.147 2.932 + 1369TIP3 OH247402 -1.238 1.247 2.882 + 1369TIP3 H147403 -1.166 1.185 2.863 + 1369TIP3 H247404 -1.210 1.282 2.968 + 1369TIP3 OH247405 -0.758 -0.493 2.803 + 1369TIP3 H147406 -0.838 -0.480 2.750 + 1369TIP3 H247407 -0.730 -0.581 2.771 + 1370TIP3 OH247408 -2.180 1.266 2.691 + 1370TIP3 H147409 -2.238 1.330 2.646 + 1370TIP3 H247410 -2.211 1.275 2.782 + 1370TIP3 OH247411 -1.926 1.240 2.546 + 1370TIP3 H147412 -2.012 1.259 2.589 + 1370TIP3 H247413 -1.923 1.310 2.478 + 1370TIP3 OH247414 -1.455 1.244 2.501 + 1370TIP3 H147415 -1.493 1.288 2.422 + 1370TIP3 H247416 -1.447 1.320 2.562 + 1370TIP3 OH247417 -1.221 1.113 2.586 + 1370TIP3 H147418 -1.306 1.154 2.559 + 1370TIP3 H247419 -1.163 1.191 2.590 + 1370TIP3 OH247420 -0.967 1.291 2.617 + 1370TIP3 H147421 -0.972 1.386 2.595 + 1370TIP3 H247422 -0.936 1.256 2.532 + 1370TIP3 OH247423 -2.223 1.149 2.386 + 1370TIP3 H147424 -2.224 1.099 2.471 + 1370TIP3 H247425 -2.148 1.105 2.340 + 1370TIP3 OH247426 -2.023 1.022 2.239 + 1370TIP3 H147427 -2.034 0.927 2.259 + 1370TIP3 H247428 -1.930 1.038 2.261 + 1370TIP3 OH247429 -1.741 1.070 2.315 + 1370TIP3 H147430 -1.725 0.977 2.295 + 1370TIP3 H247431 -1.747 1.070 2.412 + 1370TIP3 OH247432 -0.877 -0.482 2.243 + 1370TIP3 H147433 -0.823 -0.489 2.163 + 1370TIP3 H247434 -0.964 -0.516 2.215 + 1370TIP3 OH247435 -2.188 -0.476 2.013 + 1370TIP3 H147436 -2.260 -0.479 1.946 + 1370TIP3 H247437 -2.132 -0.548 1.981 + 1371TIP3 OH247438 -1.734 -0.475 1.997 + 1371TIP3 H147439 -1.650 -0.451 1.956 + 1371TIP3 H247440 -1.707 -0.511 2.083 + 1371TIP3 OH247441 -1.153 -0.555 2.196 + 1371TIP3 H147442 -1.183 -0.501 2.123 + 1371TIP3 H247443 -1.222 -0.624 2.199 + 1371TIP3 OH247444 -2.277 1.078 1.715 + 1371TIP3 H147445 -2.333 1.057 1.638 + 1371TIP3 H247446 -2.281 1.175 1.713 + 1371TIP3 OH247447 -0.767 1.120 1.763 + 1371TIP3 H147448 -0.779 1.052 1.697 + 1371TIP3 H247449 -0.757 1.199 1.706 + 1371TIP3 OH247450 -2.196 -0.445 2.958 + 1371TIP3 H147451 -2.237 -0.527 2.992 + 1371TIP3 H247452 -2.103 -0.460 2.982 + 1371TIP3 OH247453 -1.957 -0.507 3.131 + 1371TIP3 H147454 -1.875 -0.543 3.090 + 1371TIP3 H247455 -1.992 -0.587 3.173 + 1371TIP3 OH247456 -2.148 1.175 1.391 + 1371TIP3 H147457 -2.157 1.197 1.485 + 1371TIP3 H247458 -2.068 1.119 1.390 + 1371TIP3 OH247459 -1.146 -0.596 3.147 + 1371TIP3 H147460 -1.141 -0.637 3.235 + 1371TIP3 H247461 -1.053 -0.600 3.118 + 1371TIP3 OH247462 -0.808 1.036 3.015 + 1371TIP3 H147463 -0.885 1.018 2.958 + 1371TIP3 H247464 -0.825 1.129 3.039 + 1371TIP3 OH247465 0.633 0.396 2.034 + 1371TIP3 H147466 0.647 0.491 2.037 + 1371TIP3 H247467 0.567 0.389 1.964 + 1372TIP3 OH247468 0.489 0.349 2.333 + 1372TIP3 H147469 0.496 0.294 2.413 + 1372TIP3 H247470 0.474 0.282 2.264 + 1372TIP3 OH247471 -0.261 0.313 2.502 + 1372TIP3 H147472 -0.259 0.237 2.563 + 1372TIP3 H247473 -0.187 0.366 2.536 + 1372TIP3 OH247474 0.866 0.626 2.164 + 1372TIP3 H147475 0.829 0.552 2.214 + 1372TIP3 H247476 0.891 0.687 2.234 + 1372TIP3 OH247477 -0.194 0.763 2.352 + 1372TIP3 H147478 -0.213 0.672 2.322 + 1372TIP3 H247479 -0.099 0.757 2.371 + 1372TIP3 OH247480 0.575 1.160 2.226 + 1372TIP3 H147481 0.631 1.086 2.195 + 1372TIP3 H247482 0.544 1.127 2.311 + 1372TIP3 OH247483 0.344 0.598 2.395 + 1372TIP3 H147484 0.378 0.529 2.335 + 1372TIP3 H247485 0.426 0.615 2.445 + 1372TIP3 OH247486 1.214 -0.250 2.459 + 1372TIP3 H147487 1.236 -0.186 2.529 + 1372TIP3 H247488 1.272 -0.219 2.387 + 1372TIP3 OH247489 0.673 0.035 2.437 + 1372TIP3 H147490 0.686 -0.062 2.443 + 1372TIP3 H247491 0.665 0.046 2.341 + 1372TIP3 OH247492 -0.011 -0.138 2.151 + 1372TIP3 H147493 -0.012 -0.079 2.076 + 1372TIP3 H247494 0.008 -0.226 2.111 + 1372TIP3 OH247495 0.766 -0.134 1.986 + 1372TIP3 H147496 0.827 -0.189 2.038 + 1372TIP3 H247497 0.820 -0.105 1.912 + 1373TIP3 OH247498 0.155 0.222 2.121 + 1373TIP3 H147499 0.236 0.186 2.162 + 1373TIP3 H247500 0.100 0.143 2.116 + 1373TIP3 OH247501 1.287 -0.109 2.707 + 1373TIP3 H147502 1.226 -0.039 2.677 + 1373TIP3 H247503 1.261 -0.116 2.800 + 1373TIP3 OH247504 -0.151 -0.271 2.552 + 1373TIP3 H147505 -0.182 -0.209 2.484 + 1373TIP3 H247506 -0.215 -0.256 2.624 + 1373TIP3 OH247507 0.603 0.691 1.896 + 1373TIP3 H147508 0.576 0.674 1.804 + 1373TIP3 H247509 0.552 0.771 1.916 + 1373TIP3 OH247510 0.142 0.500 2.578 + 1373TIP3 H147511 0.072 0.563 2.603 + 1373TIP3 H247512 0.208 0.559 2.536 + 1373TIP3 OH247513 0.958 -0.238 2.188 + 1373TIP3 H147514 0.899 -0.282 2.250 + 1373TIP3 H247515 0.989 -0.162 2.241 + 1373TIP3 OH247516 -0.184 -0.074 2.346 + 1373TIP3 H147517 -0.122 -0.017 2.396 + 1373TIP3 H247518 -0.119 -0.110 2.280 + 1373TIP3 OH247519 -0.058 0.688 2.651 + 1373TIP3 H147520 -0.058 0.780 2.620 + 1373TIP3 H247521 -0.143 0.686 2.700 + 1373TIP3 OH247522 0.921 0.804 2.421 + 1373TIP3 H147523 0.824 0.815 2.421 + 1373TIP3 H247524 0.948 0.889 2.382 + 1373TIP3 OH247525 0.953 -0.305 2.572 + 1373TIP3 H147526 0.874 -0.270 2.525 + 1373TIP3 H247527 1.024 -0.290 2.507 + 1374TIP3 OH247528 0.269 -0.532 2.288 + 1374TIP3 H147529 0.249 -0.621 2.255 + 1374TIP3 H247530 0.180 -0.492 2.290 + 1374TIP3 OH247531 0.755 0.994 2.076 + 1374TIP3 H147532 0.798 0.915 2.038 + 1374TIP3 H247533 0.820 1.064 2.055 + 1374TIP3 OH247534 0.900 0.774 1.906 + 1374TIP3 H147535 0.833 0.729 1.854 + 1374TIP3 H247536 0.901 0.720 1.987 + 1374TIP3 OH247537 1.052 0.666 2.786 + 1374TIP3 H147538 1.039 0.602 2.714 + 1374TIP3 H247539 1.061 0.750 2.737 + 1374TIP3 OH247540 0.511 0.368 1.742 + 1374TIP3 H147541 0.435 0.424 1.720 + 1374TIP3 H247542 0.570 0.392 1.670 + 1374TIP3 OH247543 1.228 0.285 2.576 + 1374TIP3 H147544 1.155 0.349 2.585 + 1374TIP3 H247545 1.274 0.321 2.498 + 1374TIP3 OH247546 0.810 0.210 2.748 + 1374TIP3 H147547 0.816 0.293 2.798 + 1374TIP3 H247548 0.748 0.239 2.679 + 1374TIP3 OH247549 -0.029 0.415 2.017 + 1374TIP3 H147550 -0.044 0.387 1.926 + 1374TIP3 H247551 0.045 0.359 2.046 + 1374TIP3 OH247552 0.116 0.766 2.316 + 1374TIP3 H147553 0.116 0.739 2.223 + 1374TIP3 H247554 0.199 0.727 2.348 + 1374TIP3 OH247555 0.044 0.316 2.384 + 1374TIP3 H147556 0.105 0.323 2.308 + 1374TIP3 H247557 0.084 0.379 2.447 + 1375TIP3 OH247558 0.640 0.866 2.447 + 1375TIP3 H147559 0.641 0.935 2.516 + 1375TIP3 H247560 0.618 0.785 2.496 + 1375TIP3 OH247561 0.130 0.743 2.876 + 1375TIP3 H147562 0.083 0.815 2.922 + 1375TIP3 H247563 0.068 0.723 2.803 + 1375TIP3 OH247564 -0.179 0.389 2.784 + 1375TIP3 H147565 -0.171 0.445 2.864 + 1375TIP3 H247566 -0.275 0.375 2.779 + 1375TIP3 OH247567 0.464 0.961 1.970 + 1375TIP3 H147568 0.517 0.995 2.042 + 1375TIP3 H247569 0.421 1.040 1.933 + 1375TIP3 OH247570 -0.062 0.966 2.954 + 1375TIP3 H147571 -0.071 0.970 2.858 + 1375TIP3 H247572 -0.149 0.935 2.985 + 1375TIP3 OH247573 -0.518 0.574 2.666 + 1375TIP3 H147574 -0.559 0.574 2.577 + 1375TIP3 H247575 -0.500 0.480 2.682 + 1375TIP3 OH247576 -0.512 0.864 2.364 + 1375TIP3 H147577 -0.419 0.838 2.362 + 1375TIP3 H247578 -0.511 0.930 2.435 + 1375TIP3 OH247579 1.329 0.929 2.938 + 1375TIP3 H147580 1.317 0.834 2.920 + 1375TIP3 H247581 1.238 0.953 2.966 + 1375TIP3 OH247582 0.395 0.857 2.823 + 1375TIP3 H147583 0.403 0.942 2.873 + 1375TIP3 H247584 0.305 0.830 2.848 + 1375TIP3 OH247585 0.420 1.235 1.811 + 1375TIP3 H147586 0.420 1.232 1.714 + 1375TIP3 H247587 0.432 1.328 1.832 + 1376TIP3 OH247588 -0.219 1.122 1.963 + 1376TIP3 H147589 -0.206 1.080 2.049 + 1376TIP3 H247590 -0.298 1.077 1.928 + 1376TIP3 OH247591 0.759 1.162 1.496 + 1376TIP3 H147592 0.806 1.090 1.452 + 1376TIP3 H247593 0.761 1.136 1.589 + 1376TIP3 OH247594 0.697 1.133 1.794 + 1376TIP3 H147595 0.600 1.135 1.807 + 1376TIP3 H247596 0.719 1.056 1.848 + 1376TIP3 OH247597 1.007 0.065 2.978 + 1376TIP3 H147598 0.956 0.105 2.906 + 1376TIP3 H247599 1.012 -0.028 2.950 + 1376TIP3 OH247600 -0.300 0.732 2.796 + 1376TIP3 H147601 -0.269 0.682 2.874 + 1376TIP3 H247602 -0.366 0.672 2.757 + 1376TIP3 OH247603 -0.001 -0.424 2.358 + 1376TIP3 H147604 -0.083 -0.430 2.306 + 1376TIP3 H247605 -0.026 -0.357 2.424 + 1376TIP3 OH247606 0.460 -0.460 2.739 + 1376TIP3 H147607 0.514 -0.519 2.795 + 1376TIP3 H247608 0.372 -0.502 2.742 + 1376TIP3 OH247609 0.779 -0.085 2.786 + 1376TIP3 H147610 0.715 -0.101 2.859 + 1376TIP3 H247611 0.770 0.011 2.770 + 1376TIP3 OH247612 -0.004 0.054 2.505 + 1376TIP3 H147613 -0.046 0.068 2.591 + 1376TIP3 H247614 0.016 0.145 2.475 + 1376TIP3 OH247615 0.550 0.106 1.858 + 1376TIP3 H147616 0.528 0.193 1.823 + 1376TIP3 H247617 0.611 0.070 1.792 + 1377TIP3 OH247618 0.482 0.142 3.013 + 1377TIP3 H147619 0.433 0.064 3.046 + 1377TIP3 H247620 0.571 0.127 3.050 + 1377TIP3 OH247621 0.645 0.058 2.137 + 1377TIP3 H147622 0.620 0.114 2.061 + 1377TIP3 H247623 0.670 -0.023 2.088 + 1377TIP3 OH247624 -0.269 0.072 2.695 + 1377TIP3 H147625 -0.219 0.104 2.771 + 1377TIP3 H247626 -0.288 -0.020 2.722 + 1377TIP3 OH247627 0.559 0.227 2.597 + 1377TIP3 H147628 0.603 0.157 2.543 + 1377TIP3 H247629 0.529 0.176 2.674 + 1377TIP3 OH247630 0.716 -0.264 2.397 + 1377TIP3 H147631 0.653 -0.263 2.472 + 1377TIP3 H247632 0.655 -0.298 2.328 + 1377TIP3 OH247633 1.021 1.314 3.068 + 1377TIP3 H147634 1.041 1.360 2.985 + 1377TIP3 H247635 1.092 1.346 3.126 + 1377TIP3 OH247636 -0.190 0.575 3.010 + 1377TIP3 H147637 -0.120 0.584 3.078 + 1377TIP3 H247638 -0.269 0.578 3.068 + 1377TIP3 OH247639 0.374 0.076 2.271 + 1377TIP3 H147640 0.448 0.036 2.224 + 1377TIP3 H247641 0.363 0.015 2.346 + 1377TIP3 OH247642 0.281 -0.075 2.507 + 1377TIP3 H147643 0.202 -0.019 2.509 + 1377TIP3 H247644 0.329 -0.049 2.589 + 1377TIP3 OH247645 0.252 0.565 1.675 + 1377TIP3 H147646 0.198 0.489 1.655 + 1377TIP3 H247647 0.266 0.563 1.771 + 1378TIP3 OH247648 1.015 0.478 2.571 + 1378TIP3 H147649 1.065 0.532 2.506 + 1378TIP3 H247650 0.931 0.463 2.523 + 1378TIP3 OH247651 0.451 0.566 2.828 + 1378TIP3 H147652 0.429 0.535 2.917 + 1378TIP3 H247653 0.430 0.660 2.831 + 1378TIP3 OH247654 -0.207 0.488 2.259 + 1378TIP3 H147655 -0.146 0.483 2.184 + 1378TIP3 H247656 -0.178 0.412 2.312 + 1378TIP3 OH247657 0.532 0.681 1.630 + 1378TIP3 H147658 0.513 0.775 1.614 + 1378TIP3 H247659 0.477 0.640 1.562 + 1378TIP3 OH247660 -0.477 0.327 2.805 + 1378TIP3 H147661 -0.450 0.286 2.889 + 1378TIP3 H247662 -0.522 0.254 2.760 + 1378TIP3 OH247663 0.229 0.276 3.000 + 1378TIP3 H147664 0.204 0.256 2.908 + 1378TIP3 H247665 0.323 0.249 2.999 + 1378TIP3 OH247666 0.683 0.817 2.778 + 1378TIP3 H147667 0.587 0.835 2.772 + 1378TIP3 H247668 0.701 0.847 2.869 + 1378TIP3 OH247669 1.283 0.632 2.932 + 1378TIP3 H147670 1.189 0.653 2.913 + 1378TIP3 H247671 1.315 0.613 2.842 + 1378TIP3 OH247672 0.784 0.415 2.401 + 1378TIP3 H147673 0.692 0.403 2.372 + 1378TIP3 H247674 0.828 0.346 2.346 + 1378TIP3 OH247675 0.034 0.832 2.013 + 1378TIP3 H147676 0.089 0.909 1.993 + 1378TIP3 H247677 -0.047 0.854 1.967 + 1379TIP3 OH247678 0.227 0.589 1.983 + 1379TIP3 H147679 0.210 0.684 1.974 + 1379TIP3 H247680 0.140 0.553 2.002 + 1379TIP3 OH247681 0.245 1.019 2.601 + 1379TIP3 H147682 0.295 1.099 2.577 + 1379TIP3 H247683 0.306 0.978 2.664 + 1379TIP3 OH247684 0.085 1.120 1.935 + 1379TIP3 H147685 -0.011 1.132 1.929 + 1379TIP3 H247686 0.116 1.211 1.952 + 1379TIP3 OH247687 0.587 0.598 2.557 + 1379TIP3 H147688 0.559 0.572 2.646 + 1379TIP3 H247689 0.660 0.536 2.540 + 1379TIP3 OH247690 0.882 1.055 2.796 + 1379TIP3 H147691 0.804 1.012 2.756 + 1379TIP3 H247692 0.888 1.137 2.745 + 1379TIP3 OH247693 -0.333 -0.204 2.764 + 1379TIP3 H147694 -0.425 -0.187 2.739 + 1379TIP3 H247695 -0.340 -0.294 2.803 + 1379TIP3 OH247696 -0.366 0.969 2.608 + 1379TIP3 H147697 -0.328 0.880 2.621 + 1379TIP3 H247698 -0.333 1.012 2.688 + 1379TIP3 OH247699 0.559 -0.218 2.625 + 1379TIP3 H147700 0.626 -0.199 2.693 + 1379TIP3 H247701 0.512 -0.295 2.662 + 1379TIP3 OH247702 0.420 0.956 1.647 + 1379TIP3 H147703 0.324 0.975 1.654 + 1379TIP3 H247704 0.444 1.003 1.567 + 1379TIP3 OH247705 0.398 0.013 2.760 + 1379TIP3 H147706 0.413 0.062 2.842 + 1379TIP3 H247707 0.454 -0.065 2.773 + 1380TIP3 OH247708 0.142 1.051 1.650 + 1380TIP3 H147709 0.130 1.130 1.594 + 1380TIP3 H247710 0.125 1.085 1.739 + 1380TIP3 OH247711 1.031 -0.187 2.846 + 1380TIP3 H147712 0.935 -0.174 2.832 + 1380TIP3 H247713 1.055 -0.211 2.755 + 1380TIP3 OH247714 0.883 0.198 2.241 + 1380TIP3 H147715 0.805 0.155 2.202 + 1380TIP3 H247716 0.931 0.123 2.282 + 1380TIP3 OH247717 0.984 1.082 2.387 + 1380TIP3 H147718 0.966 1.164 2.337 + 1380TIP3 H247719 1.077 1.097 2.412 + 1380TIP3 OH247720 -0.271 -0.442 2.267 + 1380TIP3 H147721 -0.287 -0.462 2.174 + 1380TIP3 H247722 -0.302 -0.523 2.310 + 1380TIP3 OH247723 -0.433 1.179 3.037 + 1380TIP3 H147724 -0.372 1.151 3.108 + 1380TIP3 H247725 -0.468 1.093 3.007 + 1380TIP3 OH247726 0.030 1.073 3.210 + 1380TIP3 H147727 0.111 1.022 3.228 + 1380TIP3 H247728 0.019 1.054 3.115 + 1380TIP3 OH247729 0.697 0.904 3.062 + 1380TIP3 H147730 0.653 0.826 3.100 + 1380TIP3 H247731 0.761 0.927 3.131 + 1380TIP3 OH247732 -0.433 0.536 3.142 + 1380TIP3 H147733 -0.420 0.446 3.107 + 1380TIP3 H247734 -0.507 0.567 3.086 + 1380TIP3 OH247735 0.228 0.553 3.077 + 1380TIP3 H147736 0.205 0.590 2.990 + 1380TIP3 H247737 0.239 0.458 3.058 + 1381TIP3 OH247738 0.768 0.518 2.815 + 1381TIP3 H147739 0.848 0.569 2.793 + 1381TIP3 H247740 0.701 0.588 2.811 + 1381TIP3 OH247741 -0.346 0.249 3.054 + 1381TIP3 H147742 -0.271 0.187 3.053 + 1381TIP3 H247743 -0.348 0.272 3.149 + 1381TIP3 OH247744 0.014 0.161 2.787 + 1381TIP3 H147745 -0.027 0.242 2.821 + 1381TIP3 H247746 0.090 0.197 2.738 + 1381TIP3 OH247747 0.552 0.434 3.158 + 1381TIP3 H147748 0.642 0.416 3.125 + 1381TIP3 H247749 0.528 0.347 3.195 + 1381TIP3 OH247750 0.078 -0.109 2.915 + 1381TIP3 H147751 0.089 -0.176 2.844 + 1381TIP3 H247752 0.063 -0.029 2.862 + 1381TIP3 OH247753 0.110 -0.255 2.660 + 1381TIP3 H147754 0.170 -0.214 2.594 + 1381TIP3 H247755 0.024 -0.257 2.613 + 1381TIP3 OH247756 0.265 0.283 2.701 + 1381TIP3 H147757 0.350 0.272 2.656 + 1381TIP3 H247758 0.239 0.372 2.669 + 1381TIP3 OH247759 0.727 0.077 3.181 + 1381TIP3 H147760 0.750 -0.017 3.189 + 1381TIP3 H247761 0.815 0.117 3.173 + 1381TIP3 OH247762 0.823 0.356 3.028 + 1381TIP3 H147763 0.790 0.417 2.959 + 1381TIP3 H247764 0.913 0.339 2.991 + 1381TIP3 OH247765 -0.101 0.079 3.091 + 1381TIP3 H147766 -0.152 -0.005 3.093 + 1381TIP3 H247767 -0.018 0.049 3.051 + 1382TIP3 OH247768 0.183 -0.527 2.703 + 1382TIP3 H147769 0.169 -0.433 2.679 + 1382TIP3 H247770 0.121 -0.572 2.642 + 1382TIP3 OH247771 0.312 -0.069 3.076 + 1382TIP3 H147772 0.277 -0.093 3.163 + 1382TIP3 H247773 0.233 -0.091 3.020 + 1382TIP3 OH247774 0.569 -0.163 2.963 + 1382TIP3 H147775 0.479 -0.163 3.001 + 1382TIP3 H247776 0.614 -0.230 3.018 + 1382TIP3 OH247777 0.751 -0.317 3.134 + 1382TIP3 H147778 0.737 -0.413 3.148 + 1382TIP3 H247779 0.733 -0.278 3.221 + 1382TIP3 OH247780 -0.235 -0.177 3.079 + 1382TIP3 H147781 -0.239 -0.249 3.013 + 1382TIP3 H247782 -0.254 -0.225 3.161 + 1382TIP3 OH247783 0.170 -0.579 2.978 + 1382TIP3 H147784 0.231 -0.655 2.981 + 1382TIP3 H247785 0.166 -0.564 2.881 + 1382TIP3 OH247786 0.263 -0.394 3.165 + 1382TIP3 H147787 0.240 -0.453 3.090 + 1382TIP3 H247788 0.194 -0.326 3.161 + 1382TIP3 OH247789 0.173 1.299 1.500 + 1382TIP3 H147790 0.267 1.296 1.519 + 1382TIP3 H247791 0.170 1.370 1.434 + 1382TIP3 OH247792 -0.563 1.267 1.940 + 1382TIP3 H147793 -0.614 1.217 1.873 + 1382TIP3 H247794 -0.530 1.194 1.996 + 1382TIP3 OH247795 -0.495 1.066 2.129 + 1382TIP3 H147796 -0.524 0.979 2.161 + 1382TIP3 H247797 -0.456 1.103 2.209 + 1383TIP3 OH247798 1.256 1.200 2.437 + 1383TIP3 H147799 1.272 1.196 2.532 + 1383TIP3 H247800 1.343 1.228 2.404 + 1383TIP3 OH247801 1.247 1.144 2.725 + 1383TIP3 H147802 1.193 1.070 2.690 + 1383TIP3 H247803 1.300 1.096 2.790 + 1383TIP3 OH247804 1.046 0.686 3.155 + 1383TIP3 H147805 0.957 0.694 3.193 + 1383TIP3 H247806 1.090 0.767 3.185 + 1383TIP3 OH247807 1.207 0.621 2.426 + 1383TIP3 H147808 1.264 0.572 2.364 + 1383TIP3 H247809 1.216 0.712 2.393 + 1383TIP3 OH247810 1.076 0.914 2.648 + 1383TIP3 H147811 1.002 0.956 2.697 + 1383TIP3 H247812 1.030 0.878 2.569 + 1383TIP3 OH247813 1.033 0.214 1.965 + 1383TIP3 H147814 1.020 0.119 1.952 + 1383TIP3 H247815 0.996 0.229 2.054 + 1383TIP3 OH247816 -0.488 0.395 2.351 + 1383TIP3 H147817 -0.451 0.407 2.262 + 1383TIP3 H247818 -0.405 0.382 2.401 + 1383TIP3 OH247819 1.085 0.378 2.920 + 1383TIP3 H147820 1.158 0.317 2.939 + 1383TIP3 H247821 1.130 0.461 2.902 + 1383TIP3 OH247822 1.240 0.189 3.042 + 1383TIP3 H147823 1.161 0.135 3.020 + 1383TIP3 H247824 1.311 0.121 3.040 + 1383TIP3 OH247825 1.018 -0.039 1.835 + 1383TIP3 H147826 1.017 -0.134 1.819 + 1383TIP3 H247827 1.069 -0.007 1.760 + 1384TIP3 OH247828 1.033 -0.007 2.367 + 1384TIP3 H147829 1.130 0.007 2.365 + 1384TIP3 H247830 1.017 -0.002 2.462 + 1384TIP3 OH247831 1.053 0.067 2.651 + 1384TIP3 H147832 0.966 0.103 2.676 + 1384TIP3 H247833 1.103 0.147 2.628 + 1384TIP3 OH247834 -0.501 -0.061 3.012 + 1384TIP3 H147835 -0.407 -0.085 3.021 + 1384TIP3 H247836 -0.543 -0.148 3.025 + 1384TIP3 OH247837 1.308 -0.519 3.179 + 1384TIP3 H147838 1.348 -0.588 3.124 + 1384TIP3 H247839 1.310 -0.441 3.120 + 1384TIP3 OH247840 1.084 -0.340 1.817 + 1384TIP3 H147841 1.062 -0.369 1.907 + 1384TIP3 H247842 1.009 -0.378 1.770 + 1384TIP3 OH247843 1.245 -0.314 3.003 + 1384TIP3 H147844 1.157 -0.272 3.009 + 1384TIP3 H247845 1.232 -0.369 2.924 + 1384TIP3 OH247846 0.947 1.208 2.004 + 1384TIP3 H147847 0.997 1.172 1.928 + 1384TIP3 H247848 1.018 1.236 2.063 + 1384TIP3 OH247849 -0.511 -0.427 2.636 + 1384TIP3 H147850 -0.578 -0.475 2.685 + 1384TIP3 H247851 -0.565 -0.393 2.561 + 1384TIP3 OH247852 -0.316 0.870 3.090 + 1384TIP3 H147853 -0.389 0.875 3.027 + 1384TIP3 H247854 -0.361 0.876 3.175 + 1384TIP3 OH247855 -0.033 0.974 2.656 + 1384TIP3 H147856 -0.059 1.061 2.621 + 1384TIP3 H247857 0.064 0.979 2.641 + 1385TIP3 OH247858 0.405 1.095 2.952 + 1385TIP3 H147859 0.385 1.118 3.044 + 1385TIP3 H247860 0.458 1.172 2.925 + 1385TIP3 OH247861 0.648 1.254 2.880 + 1385TIP3 H147862 0.706 1.178 2.865 + 1385TIP3 H247863 0.669 1.276 2.973 + 1385TIP3 OH247864 1.132 -0.491 2.802 + 1385TIP3 H147865 1.051 -0.472 2.750 + 1385TIP3 H247866 1.153 -0.581 2.769 + 1385TIP3 OH247867 -0.298 1.260 2.692 + 1385TIP3 H147868 -0.344 1.331 2.646 + 1385TIP3 H247869 -0.322 1.277 2.784 + 1385TIP3 OH247870 -0.044 1.244 2.543 + 1385TIP3 H147871 -0.125 1.269 2.591 + 1385TIP3 H247872 -0.034 1.315 2.477 + 1385TIP3 OH247873 0.428 1.243 2.500 + 1385TIP3 H147874 0.391 1.294 2.426 + 1385TIP3 H247875 0.431 1.312 2.570 + 1385TIP3 OH247876 0.663 1.117 2.592 + 1385TIP3 H147877 0.577 1.152 2.562 + 1385TIP3 H247878 0.716 1.198 2.594 + 1385TIP3 OH247879 0.920 1.291 2.614 + 1385TIP3 H147880 0.912 1.385 2.590 + 1385TIP3 H247881 0.943 1.253 2.528 + 1385TIP3 OH247882 -0.339 1.146 2.385 + 1385TIP3 H147883 -0.334 1.100 2.471 + 1385TIP3 H247884 -0.261 1.107 2.340 + 1385TIP3 OH247885 -0.139 1.025 2.235 + 1385TIP3 H147886 -0.143 0.929 2.253 + 1385TIP3 H247887 -0.045 1.044 2.256 + 1386TIP3 OH247888 0.138 1.070 2.318 + 1386TIP3 H147889 0.163 0.980 2.292 + 1386TIP3 H247890 0.151 1.066 2.414 + 1386TIP3 OH247891 0.501 -0.352 2.236 + 1386TIP3 H147892 0.416 -0.398 2.249 + 1386TIP3 H247893 0.525 -0.389 2.150 + 1386TIP3 OH247894 0.945 -0.542 2.276 + 1386TIP3 H147895 1.020 -0.499 2.233 + 1386TIP3 H247896 0.869 -0.517 2.220 + 1386TIP3 OH247897 1.235 -0.421 2.102 + 1386TIP3 H147898 1.214 -0.482 2.030 + 1386TIP3 H247899 1.183 -0.342 2.086 + 1386TIP3 OH247900 0.481 1.222 1.489 + 1386TIP3 H147901 0.579 1.226 1.484 + 1386TIP3 H247902 0.461 1.168 1.411 + 1386TIP3 OH247903 1.121 1.125 1.762 + 1386TIP3 H147904 1.120 1.042 1.712 + 1386TIP3 H247905 1.135 1.190 1.691 + 1386TIP3 OH247906 -0.312 -0.443 2.962 + 1386TIP3 H147907 -0.351 -0.528 2.991 + 1386TIP3 H247908 -0.218 -0.460 2.978 + 1386TIP3 OH247909 -0.070 -0.506 3.132 + 1386TIP3 H147910 0.012 -0.537 3.088 + 1386TIP3 H247911 -0.103 -0.590 3.169 + 1386TIP3 OH247912 0.740 -0.596 3.148 + 1386TIP3 H147913 0.745 -0.639 3.236 + 1386TIP3 H247914 0.833 -0.601 3.120 + 1386TIP3 OH247915 1.077 1.037 3.016 + 1386TIP3 H147916 1.003 1.017 2.955 + 1386TIP3 H247917 1.058 1.131 3.036 + 1387TIP3 OH247918 2.502 0.406 2.028 + 1387TIP3 H147919 2.496 0.502 2.036 + 1387TIP3 H247920 2.426 0.386 1.970 + 1387TIP3 OH247921 2.388 0.349 2.339 + 1387TIP3 H147922 2.380 0.292 2.418 + 1387TIP3 H247923 2.352 0.289 2.271 + 1387TIP3 OH247924 1.632 0.309 2.501 + 1387TIP3 H147925 1.627 0.235 2.564 + 1387TIP3 H247926 1.699 0.365 2.542 + 1387TIP3 OH247927 2.750 0.620 2.169 + 1387TIP3 H147928 2.711 0.548 2.221 + 1387TIP3 H247929 2.782 0.679 2.237 + 1387TIP3 OH247930 1.694 0.766 2.351 + 1387TIP3 H147931 1.670 0.676 2.319 + 1387TIP3 H247932 1.788 0.752 2.371 + 1387TIP3 OH247933 1.374 0.116 1.885 + 1387TIP3 H147934 1.333 0.201 1.908 + 1387TIP3 H247935 1.305 0.075 1.832 + 1387TIP3 OH247936 1.453 0.371 2.067 + 1387TIP3 H147937 1.458 0.284 2.109 + 1387TIP3 H247938 1.539 0.379 2.024 + 1387TIP3 OH247939 2.457 1.163 2.213 + 1387TIP3 H147940 2.513 1.087 2.190 + 1387TIP3 H247941 2.413 1.139 2.296 + 1387TIP3 OH247942 2.236 0.604 2.393 + 1387TIP3 H147943 2.264 0.527 2.341 + 1387TIP3 H247944 2.318 0.620 2.444 + 1387TIP3 OH247945 3.092 -0.232 2.449 + 1387TIP3 H147946 3.125 -0.198 2.533 + 1387TIP3 H247947 3.171 -0.232 2.392 + 1388TIP3 OH247948 2.570 0.034 2.442 + 1388TIP3 H147949 2.569 -0.063 2.453 + 1388TIP3 H247950 2.546 0.042 2.348 + 1388TIP3 OH247951 1.853 -0.171 2.136 + 1388TIP3 H147952 1.866 -0.084 2.094 + 1388TIP3 H247953 1.806 -0.218 2.066 + 1388TIP3 OH247954 2.621 -0.156 1.982 + 1388TIP3 H147955 2.684 -0.206 2.036 + 1388TIP3 H247956 2.677 -0.126 1.910 + 1388TIP3 OH247957 1.531 0.117 2.199 + 1388TIP3 H147958 1.586 0.063 2.258 + 1388TIP3 H247959 1.521 0.061 2.121 + 1388TIP3 OH247960 2.070 0.247 2.146 + 1388TIP3 H147961 2.132 0.185 2.189 + 1388TIP3 H247962 2.012 0.186 2.098 + 1388TIP3 OH247963 3.166 -0.104 2.696 + 1388TIP3 H147964 3.093 -0.040 2.684 + 1388TIP3 H247965 3.160 -0.117 2.792 + 1388TIP3 OH247966 1.736 -0.288 2.561 + 1388TIP3 H147967 1.699 -0.226 2.496 + 1388TIP3 H247968 1.671 -0.277 2.634 + 1388TIP3 OH247969 2.483 0.694 1.890 + 1388TIP3 H147970 2.436 0.669 1.811 + 1388TIP3 H247971 2.442 0.780 1.911 + 1388TIP3 OH247972 2.033 0.503 2.581 + 1388TIP3 H147973 1.956 0.558 2.608 + 1388TIP3 H247974 2.090 0.568 2.537 + 1388TIP3 OH247975 2.826 -0.218 2.186 + 1388TIP3 H147976 2.781 -0.281 2.244 + 1388TIP3 H247977 2.885 -0.172 2.247 + 1389TIP3 OH247978 1.704 -0.089 2.359 + 1389TIP3 H147979 1.766 -0.027 2.403 + 1389TIP3 H247980 1.760 -0.122 2.286 + 1389TIP3 OH247981 1.830 0.687 2.653 + 1389TIP3 H147982 1.825 0.780 2.622 + 1389TIP3 H247983 1.743 0.680 2.696 + 1389TIP3 OH247984 2.795 0.807 2.440 + 1389TIP3 H147985 2.703 0.787 2.420 + 1389TIP3 H247986 2.818 0.881 2.380 + 1389TIP3 OH247987 2.838 -0.303 2.572 + 1389TIP3 H147988 2.758 -0.272 2.527 + 1389TIP3 H247989 2.907 -0.292 2.504 + 1389TIP3 OH247990 2.152 -0.537 2.279 + 1389TIP3 H147991 2.128 -0.632 2.273 + 1389TIP3 H247992 2.069 -0.499 2.315 + 1389TIP3 OH247993 2.650 0.991 2.100 + 1389TIP3 H147994 2.687 0.919 2.047 + 1389TIP3 H247995 2.700 1.067 2.064 + 1389TIP3 OH247996 2.782 0.781 1.938 + 1389TIP3 H147997 2.727 0.741 1.869 + 1389TIP3 H247998 2.773 0.715 2.010 + 1389TIP3 OH247999 2.932 0.668 2.786 + 1389TIP3 H148000 2.924 0.599 2.717 + 1389TIP3 H248001 2.951 0.748 2.734 + 1389TIP3 OH248002 2.373 0.343 1.774 + 1389TIP3 H148003 2.299 0.391 1.735 + 1389TIP3 H248004 2.437 0.338 1.700 + 1389TIP3 OH248005 3.116 0.265 2.546 + 1389TIP3 H148006 3.053 0.333 2.578 + 1389TIP3 H248007 3.172 0.315 2.486 + 1390TIP3 OH248008 2.714 0.359 1.859 + 1390TIP3 H148009 2.641 0.380 1.922 + 1390TIP3 H248010 2.760 0.290 1.909 + 1390TIP3 OH248011 2.698 0.211 2.746 + 1390TIP3 H148012 2.699 0.291 2.801 + 1390TIP3 H248013 2.629 0.238 2.683 + 1390TIP3 OH248014 1.868 0.440 2.019 + 1390TIP3 H148015 1.835 0.406 1.934 + 1390TIP3 H248016 1.939 0.379 2.043 + 1390TIP3 OH248017 2.007 0.774 2.313 + 1390TIP3 H148018 1.993 0.746 2.221 + 1390TIP3 H248019 2.086 0.723 2.339 + 1390TIP3 OH248020 1.934 0.313 2.390 + 1390TIP3 H148021 1.987 0.322 2.309 + 1390TIP3 H248022 1.969 0.383 2.448 + 1390TIP3 OH248023 2.017 0.749 2.869 + 1390TIP3 H148024 1.966 0.811 2.924 + 1390TIP3 H248025 1.949 0.721 2.804 + 1390TIP3 OH248026 2.601 0.288 1.608 + 1390TIP3 H148027 2.656 0.318 1.683 + 1390TIP3 H248028 2.645 0.332 1.532 + 1390TIP3 OH248029 1.709 0.388 2.784 + 1390TIP3 H148030 1.713 0.444 2.864 + 1390TIP3 H248031 1.613 0.373 2.777 + 1390TIP3 OH248032 2.366 0.962 1.967 + 1390TIP3 H148033 2.389 1.007 2.048 + 1390TIP3 H248034 2.306 1.026 1.925 + 1390TIP3 OH248035 1.825 0.965 2.955 + 1390TIP3 H148036 1.812 0.966 2.859 + 1390TIP3 H248037 1.737 0.938 2.989 + 1391TIP3 OH248038 2.937 -0.534 1.591 + 1391TIP3 H148039 2.839 -0.534 1.579 + 1391TIP3 H248040 2.957 -0.444 1.563 + 1391TIP3 OH248041 3.093 0.886 1.415 + 1391TIP3 H148042 3.106 0.980 1.434 + 1391TIP3 H248043 3.181 0.849 1.435 + 1391TIP3 OH248044 1.372 0.576 2.667 + 1391TIP3 H148045 1.326 0.577 2.580 + 1391TIP3 H248046 1.383 0.480 2.681 + 1391TIP3 OH248047 1.376 0.870 2.359 + 1391TIP3 H148048 1.467 0.839 2.366 + 1391TIP3 H248049 1.370 0.929 2.436 + 1391TIP3 OH248050 3.213 0.928 2.936 + 1391TIP3 H148051 3.202 0.832 2.924 + 1391TIP3 H248052 3.123 0.954 2.966 + 1391TIP3 OH248053 2.277 0.854 2.815 + 1391TIP3 H148054 2.285 0.932 2.874 + 1391TIP3 H248055 2.188 0.821 2.839 + 1391TIP3 OH248056 2.320 1.231 1.814 + 1391TIP3 H148057 2.302 1.232 1.718 + 1391TIP3 H248058 2.313 1.324 1.838 + 1391TIP3 OH248059 1.661 1.120 1.962 + 1391TIP3 H148060 1.688 1.079 2.046 + 1391TIP3 H248061 1.574 1.079 1.950 + 1391TIP3 OH248062 2.640 1.179 1.532 + 1391TIP3 H148063 2.697 1.113 1.488 + 1391TIP3 H248064 2.631 1.139 1.621 + 1391TIP3 OH248065 2.580 1.119 1.818 + 1391TIP3 H148066 2.484 1.138 1.820 + 1391TIP3 H248067 2.581 1.037 1.870 + 1392TIP3 OH248068 2.897 0.068 2.975 + 1392TIP3 H148069 2.836 0.102 2.909 + 1392TIP3 H248070 2.898 -0.027 2.953 + 1392TIP3 OH248071 1.590 0.730 2.790 + 1392TIP3 H148072 1.616 0.684 2.873 + 1392TIP3 H248073 1.516 0.676 2.758 + 1392TIP3 OH248074 1.906 -0.422 2.368 + 1392TIP3 H148075 1.831 -0.426 2.306 + 1392TIP3 H248076 1.874 -0.354 2.431 + 1392TIP3 OH248077 2.347 -0.465 2.730 + 1392TIP3 H148078 2.398 -0.516 2.796 + 1392TIP3 H248079 2.256 -0.498 2.745 + 1392TIP3 OH248080 2.664 -0.082 2.787 + 1392TIP3 H148081 2.601 -0.104 2.859 + 1392TIP3 H248082 2.650 0.013 2.773 + 1392TIP3 OH248083 2.751 0.398 1.391 + 1392TIP3 H148084 2.730 0.392 1.296 + 1392TIP3 H248085 2.843 0.431 1.388 + 1392TIP3 OH248086 1.895 0.056 2.508 + 1392TIP3 H148087 1.837 0.066 2.585 + 1392TIP3 H248088 1.899 0.148 2.473 + 1392TIP3 OH248089 1.887 0.073 1.986 + 1392TIP3 H148090 1.791 0.070 1.970 + 1392TIP3 H248091 1.920 0.053 1.896 + 1392TIP3 OH248092 2.486 0.105 1.867 + 1392TIP3 H148093 2.433 0.185 1.847 + 1392TIP3 H248094 2.518 0.082 1.779 + 1392TIP3 OH248095 2.371 0.139 3.006 + 1392TIP3 H148096 2.318 0.066 3.046 + 1392TIP3 H248097 2.456 0.127 3.052 + 1393TIP3 OH248098 2.544 0.052 2.149 + 1393TIP3 H148099 2.515 0.107 2.075 + 1393TIP3 H248100 2.560 -0.031 2.099 + 1393TIP3 OH248101 1.631 0.072 2.691 + 1393TIP3 H148102 1.657 0.103 2.779 + 1393TIP3 H248103 1.594 -0.015 2.712 + 1393TIP3 OH248104 1.338 -0.151 2.053 + 1393TIP3 H148105 1.368 -0.191 2.137 + 1393TIP3 H248106 1.350 -0.222 1.989 + 1393TIP3 OH248107 2.449 0.227 2.599 + 1393TIP3 H148108 2.490 0.153 2.550 + 1393TIP3 H248109 2.409 0.180 2.675 + 1393TIP3 OH248110 2.167 -0.171 2.101 + 1393TIP3 H148111 2.072 -0.188 2.117 + 1393TIP3 H248112 2.206 -0.202 2.184 + 1393TIP3 OH248113 1.623 -0.075 1.945 + 1393TIP3 H148114 1.536 -0.033 1.935 + 1393TIP3 H248115 1.629 -0.129 1.866 + 1393TIP3 OH248116 1.972 0.008 1.719 + 1393TIP3 H148117 2.064 -0.021 1.733 + 1393TIP3 H248118 1.977 0.064 1.641 + 1393TIP3 OH248119 2.605 -0.265 2.401 + 1393TIP3 H148120 2.542 -0.264 2.476 + 1393TIP3 H248121 2.546 -0.299 2.331 + 1393TIP3 OH248122 2.907 1.312 3.065 + 1393TIP3 H148123 2.929 1.361 2.984 + 1393TIP3 H248124 2.971 1.347 3.129 + 1393TIP3 OH248125 1.697 0.578 3.011 + 1393TIP3 H148126 1.764 0.583 3.083 + 1393TIP3 H248127 1.616 0.574 3.065 + 1394TIP3 OH248128 2.276 0.080 2.285 + 1394TIP3 H148129 2.336 0.025 2.232 + 1394TIP3 H248130 2.250 0.019 2.357 + 1394TIP3 OH248131 2.169 -0.071 2.502 + 1394TIP3 H148132 2.087 -0.019 2.508 + 1394TIP3 H248133 2.215 -0.050 2.586 + 1394TIP3 OH248134 2.909 0.473 2.569 + 1394TIP3 H148135 2.951 0.529 2.502 + 1394TIP3 H248136 2.819 0.461 2.533 + 1394TIP3 OH248137 2.355 0.571 2.822 + 1394TIP3 H148138 2.319 0.524 2.899 + 1394TIP3 H248139 2.307 0.655 2.827 + 1394TIP3 OH248140 2.708 0.022 1.603 + 1394TIP3 H148141 2.719 -0.013 1.693 + 1394TIP3 H248142 2.646 0.097 1.614 + 1394TIP3 OH248143 1.698 0.495 2.261 + 1394TIP3 H148144 1.756 0.486 2.184 + 1394TIP3 H248145 1.706 0.409 2.304 + 1394TIP3 OH248146 1.419 0.327 2.805 + 1394TIP3 H148147 1.434 0.284 2.891 + 1394TIP3 H248148 1.357 0.267 2.760 + 1394TIP3 OH248149 2.116 0.280 3.003 + 1394TIP3 H148150 2.081 0.252 2.916 + 1394TIP3 H248151 2.209 0.251 2.996 + 1394TIP3 OH248152 2.565 0.870 2.768 + 1394TIP3 H148153 2.473 0.836 2.765 + 1394TIP3 H248154 2.586 0.851 2.861 + 1394TIP3 OH248155 3.120 0.025 1.645 + 1394TIP3 H148156 3.074 -0.013 1.569 + 1394TIP3 H248157 3.123 0.120 1.622 + 1395TIP3 OH248158 3.167 0.632 2.933 + 1395TIP3 H148159 3.073 0.653 2.916 + 1395TIP3 H248160 3.201 0.615 2.843 + 1395TIP3 OH248161 2.943 0.885 1.664 + 1395TIP3 H148162 2.927 0.806 1.717 + 1395TIP3 H248163 2.998 0.853 1.591 + 1395TIP3 OH248164 2.663 0.426 2.397 + 1395TIP3 H148165 2.570 0.403 2.379 + 1395TIP3 H248166 2.707 0.350 2.355 + 1395TIP3 OH248167 1.938 0.823 2.024 + 1395TIP3 H148168 1.983 0.897 1.982 + 1395TIP3 H248169 1.861 0.810 1.966 + 1395TIP3 OH248170 2.135 1.023 2.600 + 1395TIP3 H148171 2.181 1.107 2.587 + 1395TIP3 H248172 2.189 0.979 2.667 + 1395TIP3 OH248173 1.976 1.114 1.931 + 1395TIP3 H148174 1.880 1.118 1.928 + 1395TIP3 H248175 2.001 1.207 1.947 + 1395TIP3 OH248176 2.485 0.629 2.544 + 1395TIP3 H148177 2.448 0.601 2.629 + 1395TIP3 H248178 2.548 0.559 2.524 + 1395TIP3 OH248179 2.678 0.729 1.451 + 1395TIP3 H148180 2.719 0.688 1.529 + 1395TIP3 H248181 2.585 0.714 1.471 + 1395TIP3 OH248182 2.776 1.048 2.784 + 1395TIP3 H148183 2.690 1.002 2.784 + 1395TIP3 H248184 2.759 1.137 2.747 + 1395TIP3 OH248185 3.163 1.155 1.504 + 1395TIP3 H148186 3.231 1.220 1.480 + 1395TIP3 H248187 3.085 1.213 1.506 + 1396TIP3 OH248188 1.551 -0.208 2.764 + 1396TIP3 H148189 1.460 -0.181 2.741 + 1396TIP3 H248190 1.536 -0.293 2.808 + 1396TIP3 OH248191 2.782 0.588 1.684 + 1396TIP3 H148192 2.755 0.516 1.744 + 1396TIP3 H248193 2.878 0.588 1.696 + 1396TIP3 OH248194 1.529 0.969 2.606 + 1396TIP3 H148195 1.554 0.877 2.624 + 1396TIP3 H248196 1.547 1.008 2.692 + 1396TIP3 OH248197 2.450 -0.224 2.620 + 1396TIP3 H148198 2.506 -0.197 2.694 + 1396TIP3 H248199 2.397 -0.296 2.659 + 1396TIP3 OH248200 2.310 0.959 1.646 + 1396TIP3 H148201 2.214 0.977 1.653 + 1396TIP3 H248202 2.331 1.002 1.562 + 1396TIP3 OH248203 2.241 -0.064 1.841 + 1396TIP3 H148204 2.331 -0.033 1.857 + 1396TIP3 H248205 2.213 -0.091 1.931 + 1396TIP3 OH248206 2.296 0.014 2.755 + 1396TIP3 H148207 2.292 0.063 2.838 + 1396TIP3 H248208 2.340 -0.067 2.784 + 1396TIP3 OH248209 2.341 -0.365 1.927 + 1396TIP3 H148210 2.305 -0.297 1.985 + 1396TIP3 H248211 2.413 -0.318 1.883 + 1396TIP3 OH248212 2.027 1.038 1.630 + 1396TIP3 H148213 2.008 1.119 1.580 + 1396TIP3 H248214 1.988 1.057 1.717 + 1396TIP3 OH248215 1.854 -0.278 1.603 + 1396TIP3 H148216 1.879 -0.185 1.612 + 1396TIP3 H248217 1.942 -0.320 1.603 + 1397TIP3 OH248218 2.917 -0.186 2.843 + 1397TIP3 H148219 2.820 -0.173 2.834 + 1397TIP3 H248220 2.935 -0.215 2.753 + 1397TIP3 OH248221 2.770 0.196 2.244 + 1397TIP3 H148222 2.686 0.149 2.222 + 1397TIP3 H248223 2.819 0.128 2.293 + 1397TIP3 OH248224 2.848 1.085 2.394 + 1397TIP3 H148225 2.848 1.164 2.335 + 1397TIP3 H248226 2.944 1.084 2.415 + 1397TIP3 OH248227 1.620 -0.482 2.236 + 1397TIP3 H148228 1.580 -0.528 2.162 + 1397TIP3 H248229 1.604 -0.549 2.306 + 1397TIP3 OH248230 1.461 1.173 3.028 + 1397TIP3 H148231 1.518 1.145 3.101 + 1397TIP3 H248232 1.421 1.088 3.000 + 1397TIP3 OH248233 1.931 1.083 3.203 + 1397TIP3 H148234 1.996 1.017 3.231 + 1397TIP3 H248235 1.906 1.050 3.115 + 1397TIP3 OH248236 2.322 1.004 1.360 + 1397TIP3 H148237 2.249 0.941 1.354 + 1397TIP3 H248238 2.385 0.969 1.295 + 1397TIP3 OH248239 2.588 0.899 3.058 + 1397TIP3 H148240 2.538 0.827 3.102 + 1397TIP3 H248241 2.647 0.928 3.130 + 1397TIP3 OH248242 2.805 0.998 1.383 + 1397TIP3 H148243 2.829 0.916 1.428 + 1397TIP3 H248244 2.873 1.004 1.313 + 1397TIP3 OH248245 1.455 0.537 3.139 + 1397TIP3 H148246 1.464 0.445 3.108 + 1397TIP3 H248247 1.378 0.567 3.087 + 1398TIP3 OH248248 2.131 0.558 3.066 + 1398TIP3 H148249 2.084 0.585 2.986 + 1398TIP3 H248250 2.129 0.460 3.060 + 1398TIP3 OH248251 2.656 0.512 2.807 + 1398TIP3 H148252 2.728 0.576 2.799 + 1398TIP3 H248253 2.577 0.567 2.814 + 1398TIP3 OH248254 1.541 0.250 3.057 + 1398TIP3 H148255 1.615 0.186 3.058 + 1398TIP3 H248256 1.538 0.272 3.152 + 1398TIP3 OH248257 1.908 0.161 2.799 + 1398TIP3 H148258 1.854 0.238 2.824 + 1398TIP3 H248259 1.971 0.201 2.737 + 1398TIP3 OH248260 2.438 0.433 3.150 + 1398TIP3 H148261 2.531 0.412 3.133 + 1398TIP3 H248262 2.409 0.355 3.200 + 1398TIP3 OH248263 3.028 0.433 1.330 + 1398TIP3 H148264 3.013 0.405 1.238 + 1398TIP3 H248265 3.025 0.530 1.317 + 1398TIP3 OH248266 1.969 -0.106 2.914 + 1398TIP3 H148267 1.972 -0.174 2.843 + 1398TIP3 H248268 1.943 -0.027 2.865 + 1398TIP3 OH248269 1.999 -0.261 2.658 + 1398TIP3 H148270 2.050 -0.209 2.593 + 1398TIP3 H248271 1.908 -0.257 2.623 + 1398TIP3 OH248272 2.155 0.285 2.701 + 1398TIP3 H148273 2.237 0.275 2.651 + 1398TIP3 H248274 2.122 0.371 2.669 + 1398TIP3 OH248275 2.614 0.075 3.172 + 1398TIP3 H148276 2.630 -0.016 3.199 + 1398TIP3 H248277 2.703 0.113 3.179 + 1399TIP3 OH248278 2.714 0.356 3.027 + 1399TIP3 H148279 2.675 0.415 2.959 + 1399TIP3 H248280 2.800 0.338 2.986 + 1399TIP3 OH248281 1.786 0.078 3.090 + 1399TIP3 H148282 1.733 -0.003 3.096 + 1399TIP3 H248283 1.869 0.045 3.053 + 1399TIP3 OH248284 2.074 -0.528 2.694 + 1399TIP3 H148285 2.053 -0.433 2.679 + 1399TIP3 H248286 2.003 -0.571 2.643 + 1399TIP3 OH248287 2.199 -0.071 3.073 + 1399TIP3 H148288 2.165 -0.091 3.162 + 1399TIP3 H248289 2.118 -0.091 3.021 + 1399TIP3 OH248290 2.451 -0.169 2.957 + 1399TIP3 H148291 2.364 -0.160 3.001 + 1399TIP3 H248292 2.497 -0.229 3.019 + 1399TIP3 OH248293 2.638 -0.317 3.133 + 1399TIP3 H148294 2.622 -0.412 3.149 + 1399TIP3 H248295 2.618 -0.276 3.219 + 1399TIP3 OH248296 1.655 -0.178 3.078 + 1399TIP3 H148297 1.645 -0.250 3.013 + 1399TIP3 H248298 1.632 -0.224 3.161 + 1399TIP3 OH248299 2.056 -0.579 2.977 + 1399TIP3 H148300 2.115 -0.656 2.983 + 1399TIP3 H248301 2.053 -0.565 2.881 + 1399TIP3 OH248302 2.151 -0.392 3.161 + 1399TIP3 H148303 2.118 -0.452 3.091 + 1399TIP3 H248304 2.081 -0.325 3.166 + 1399TIP3 OH248305 2.055 1.299 1.504 + 1399TIP3 H148306 2.151 1.304 1.518 + 1399TIP3 H248307 2.045 1.360 1.430 + 1400TIP3 OH248308 1.328 1.269 1.936 + 1400TIP3 H148309 1.268 1.220 1.876 + 1400TIP3 H248310 1.354 1.198 1.998 + 1400TIP3 OH248311 1.397 1.070 2.126 + 1400TIP3 H148312 1.362 0.983 2.152 + 1400TIP3 H248313 1.423 1.104 2.213 + 1400TIP3 OH248314 3.140 1.194 2.439 + 1400TIP3 H148315 3.158 1.196 2.534 + 1400TIP3 H248316 3.222 1.231 2.403 + 1400TIP3 OH248317 3.130 1.143 2.722 + 1400TIP3 H148318 3.082 1.065 2.689 + 1400TIP3 H248319 3.185 1.101 2.791 + 1400TIP3 OH248320 2.930 0.686 3.152 + 1400TIP3 H148321 2.842 0.691 3.194 + 1400TIP3 H248322 2.975 0.765 3.187 + 1400TIP3 OH248323 3.071 0.572 1.731 + 1400TIP3 H148324 3.160 0.609 1.746 + 1400TIP3 H248325 3.063 0.512 1.807 + 1400TIP3 OH248326 3.139 0.376 1.951 + 1400TIP3 H148327 3.064 0.319 1.978 + 1400TIP3 H248328 3.198 0.375 2.027 + 1400TIP3 OH248329 3.092 0.621 2.420 + 1400TIP3 H148330 3.152 0.582 2.355 + 1400TIP3 H248331 3.103 0.716 2.401 + 1400TIP3 OH248332 2.966 0.911 2.641 + 1400TIP3 H148333 2.898 0.954 2.697 + 1400TIP3 H248334 2.912 0.870 2.571 + 1400TIP3 OH248335 3.131 0.316 1.583 + 1400TIP3 H148336 3.090 0.350 1.501 + 1400TIP3 H248337 3.130 0.396 1.638 + 1401TIP3 OH248338 2.941 0.181 2.022 + 1401TIP3 H148339 2.912 0.097 1.981 + 1401TIP3 H248340 2.873 0.194 2.091 + 1401TIP3 OH248341 1.396 0.404 2.372 + 1401TIP3 H148342 1.418 0.413 2.277 + 1401TIP3 H248343 1.485 0.383 2.409 + 1401TIP3 OH248344 2.975 0.377 2.909 + 1401TIP3 H148345 3.043 0.314 2.940 + 1401TIP3 H248346 3.022 0.461 2.910 + 1401TIP3 OH248347 3.127 0.191 3.039 + 1401TIP3 H148348 3.048 0.135 3.019 + 1401TIP3 H248349 3.197 0.123 3.039 + 1401TIP3 OH248350 2.889 -0.056 1.833 + 1401TIP3 H148351 2.900 -0.153 1.832 + 1401TIP3 H248352 2.962 -0.029 1.775 + 1401TIP3 OH248353 2.968 0.027 2.364 + 1401TIP3 H148354 3.048 0.002 2.412 + 1401TIP3 H248355 2.905 0.007 2.436 + 1401TIP3 OH248356 2.937 0.063 2.646 + 1401TIP3 H148357 2.850 0.092 2.678 + 1401TIP3 H248358 2.980 0.148 2.628 + 1401TIP3 OH248359 1.387 -0.058 3.016 + 1401TIP3 H148360 1.480 -0.084 3.022 + 1401TIP3 H248361 1.342 -0.144 3.024 + 1401TIP3 OH248362 3.190 -0.518 3.176 + 1401TIP3 H148363 3.234 -0.587 3.125 + 1401TIP3 H248364 3.197 -0.440 3.118 + 1401TIP3 OH248365 2.919 -0.343 1.828 + 1401TIP3 H148366 2.924 -0.393 1.911 + 1401TIP3 H248367 2.853 -0.396 1.780 + 1402TIP3 OH248368 1.466 -0.228 2.295 + 1402TIP3 H148369 1.510 -0.314 2.302 + 1402TIP3 H248370 1.532 -0.168 2.334 + 1402TIP3 OH248371 1.324 0.040 2.404 + 1402TIP3 H148372 1.371 0.044 2.319 + 1402TIP3 H248373 1.354 0.122 2.446 + 1402TIP3 OH248374 3.133 -0.311 3.000 + 1402TIP3 H148375 3.044 -0.273 3.013 + 1402TIP3 H248376 3.115 -0.369 2.923 + 1402TIP3 OH248377 3.133 -0.283 1.482 + 1402TIP3 H148378 3.147 -0.369 1.439 + 1402TIP3 H248379 3.224 -0.251 1.494 + 1402TIP3 OH248380 1.394 -0.315 1.796 + 1402TIP3 H148381 1.297 -0.327 1.800 + 1402TIP3 H248382 1.400 -0.256 1.720 + 1402TIP3 OH248383 2.832 1.197 2.021 + 1402TIP3 H148384 2.875 1.180 1.935 + 1402TIP3 H248385 2.900 1.246 2.068 + 1402TIP3 OH248386 1.372 -0.434 2.622 + 1402TIP3 H148387 1.301 -0.462 2.682 + 1402TIP3 H248388 1.321 -0.383 2.556 + 1402TIP3 OH248389 1.570 0.879 3.089 + 1402TIP3 H148390 1.496 0.873 3.027 + 1402TIP3 H248391 1.527 0.868 3.175 + 1402TIP3 OH248392 1.855 0.973 2.657 + 1402TIP3 H148393 1.821 1.057 2.623 + 1402TIP3 H248394 1.950 0.982 2.637 + 1402TIP3 OH248395 2.308 1.100 2.958 + 1402TIP3 H148396 2.312 1.086 3.054 + 1402TIP3 H248397 2.391 1.148 2.941 + 1403TIP3 OH248398 2.543 1.237 2.869 + 1403TIP3 H148399 2.608 1.168 2.885 + 1403TIP3 H248400 2.557 1.290 2.950 + 1403TIP3 OH248401 3.020 -0.489 2.798 + 1403TIP3 H148402 2.935 -0.475 2.753 + 1403TIP3 H248403 3.040 -0.581 2.770 + 1403TIP3 OH248404 1.594 1.270 2.691 + 1403TIP3 H148405 1.533 1.331 2.646 + 1403TIP3 H248406 1.557 1.271 2.780 + 1403TIP3 OH248407 1.844 1.247 2.548 + 1403TIP3 H148408 1.757 1.263 2.589 + 1403TIP3 H248409 1.844 1.314 2.477 + 1403TIP3 OH248410 2.366 1.229 2.499 + 1403TIP3 H148411 2.305 1.268 2.433 + 1403TIP3 H248412 2.359 1.297 2.569 + 1403TIP3 OH248413 2.765 1.270 2.595 + 1403TIP3 H148414 2.762 1.367 2.599 + 1403TIP3 H248415 2.826 1.259 2.521 + 1403TIP3 OH248416 1.552 1.150 2.387 + 1403TIP3 H148417 1.549 1.098 2.470 + 1403TIP3 H248418 1.624 1.104 2.339 + 1403TIP3 OH248419 1.748 1.022 2.231 + 1403TIP3 H148420 1.736 0.927 2.250 + 1403TIP3 H248421 1.841 1.036 2.255 + 1403TIP3 OH248422 2.039 1.073 2.317 + 1403TIP3 H148423 2.043 0.980 2.290 + 1403TIP3 H248424 2.030 1.063 2.413 + 1403TIP3 OH248425 2.362 -0.342 2.245 + 1403TIP3 H148426 2.292 -0.409 2.261 + 1403TIP3 H248427 2.415 -0.386 2.178 + 1404TIP3 OH248428 2.856 -0.535 2.292 + 1404TIP3 H148429 2.930 -0.493 2.244 + 1404TIP3 H248430 2.779 -0.510 2.239 + 1404TIP3 OH248431 3.074 -0.425 2.092 + 1404TIP3 H148432 3.126 -0.461 2.019 + 1404TIP3 H248433 3.089 -0.329 2.083 + 1404TIP3 OH248434 2.040 -0.485 1.997 + 1404TIP3 H148435 2.129 -0.463 1.968 + 1404TIP3 H248436 2.052 -0.504 2.090 + 1404TIP3 OH248437 2.615 -0.491 2.134 + 1404TIP3 H148438 2.614 -0.497 2.037 + 1404TIP3 H248439 2.561 -0.569 2.159 + 1404TIP3 OH248440 2.133 -0.318 1.692 + 1404TIP3 H148441 2.194 -0.381 1.732 + 1404TIP3 H248442 2.185 -0.237 1.695 + 1404TIP3 OH248443 2.355 1.243 1.508 + 1404TIP3 H148444 2.452 1.245 1.504 + 1404TIP3 H248445 2.336 1.177 1.438 + 1404TIP3 OH248446 3.013 1.162 1.778 + 1404TIP3 H148447 2.988 1.078 1.734 + 1404TIP3 H248448 3.007 1.224 1.704 + 1404TIP3 OH248449 1.576 -0.445 2.958 + 1404TIP3 H148450 1.534 -0.526 2.992 + 1404TIP3 H248451 1.668 -0.459 2.985 + 1404TIP3 OH248452 1.813 -0.508 3.130 + 1404TIP3 H148453 1.895 -0.544 3.090 + 1404TIP3 H248454 1.778 -0.587 3.173 + 1404TIP3 OH248455 1.667 1.215 1.408 + 1404TIP3 H148456 1.596 1.223 1.474 + 1404TIP3 H248457 1.680 1.119 1.406 + 1405TIP3 OH248458 2.626 -0.598 3.146 + 1405TIP3 H148459 2.627 -0.639 3.234 + 1405TIP3 H248460 2.720 -0.600 3.122 + 1405TIP3 OH248461 2.966 1.039 3.011 + 1405TIP3 H148462 2.888 1.016 2.957 + 1405TIP3 H248463 2.945 1.130 3.037 + 1405TIP3 OH248464 4.207 0.326 2.341 + 1405TIP3 H148465 4.286 0.336 2.396 + 1405TIP3 H248466 4.244 0.304 2.255 + 1405TIP3 OH248467 3.505 0.314 2.505 + 1405TIP3 H148468 3.507 0.236 2.563 + 1405TIP3 H248469 3.582 0.363 2.539 + 1405TIP3 OH248470 3.581 0.767 2.347 + 1405TIP3 H148471 3.557 0.676 2.323 + 1405TIP3 H248472 3.672 0.754 2.379 + 1405TIP3 OH248473 3.258 0.117 1.911 + 1405TIP3 H148474 3.232 0.204 1.877 + 1405TIP3 H248475 3.211 0.058 1.850 + 1405TIP3 OH248476 4.121 0.603 2.401 + 1405TIP3 H148477 4.143 0.522 2.350 + 1405TIP3 H248478 4.202 0.616 2.450 + 1405TIP3 OH248479 3.743 -0.166 2.160 + 1405TIP3 H148480 3.759 -0.081 2.115 + 1405TIP3 H248481 3.711 -0.219 2.085 + 1405TIP3 OH248482 3.947 0.241 2.153 + 1405TIP3 H148483 4.024 0.191 2.185 + 1405TIP3 H248484 3.900 0.171 2.103 + 1405TIP3 OH248485 3.623 -0.265 2.549 + 1405TIP3 H148486 3.588 -0.200 2.486 + 1405TIP3 H248487 3.557 -0.259 2.621 + 1406TIP3 OH248488 3.915 0.497 2.581 + 1406TIP3 H148489 3.842 0.557 2.607 + 1406TIP3 H248490 3.981 0.558 2.545 + 1406TIP3 OH248491 3.555 -0.053 2.349 + 1406TIP3 H148492 3.621 0.001 2.397 + 1406TIP3 H248493 3.610 -0.084 2.274 + 1406TIP3 OH248494 3.713 0.688 2.648 + 1406TIP3 H148495 3.713 0.783 2.625 + 1406TIP3 H248496 3.629 0.681 2.697 + 1406TIP3 OH248497 3.341 0.660 1.743 + 1406TIP3 H148498 3.329 0.707 1.659 + 1406TIP3 H248499 3.362 0.732 1.806 + 1406TIP3 OH248500 4.043 -0.539 2.280 + 1406TIP3 H148501 4.018 -0.633 2.282 + 1406TIP3 H248502 3.964 -0.498 2.320 + 1406TIP3 OH248503 4.269 0.344 1.746 + 1406TIP3 H148504 4.200 0.410 1.730 + 1406TIP3 H248505 4.331 0.364 1.676 + 1406TIP3 OH248506 4.289 0.189 1.466 + 1406TIP3 H148507 4.372 0.186 1.517 + 1406TIP3 H248508 4.296 0.111 1.409 + 1406TIP3 OH248509 3.763 0.435 2.040 + 1406TIP3 H148510 3.728 0.390 1.961 + 1406TIP3 H248511 3.825 0.368 2.075 + 1406TIP3 OH248512 3.900 0.780 2.313 + 1406TIP3 H148513 3.889 0.733 2.229 + 1406TIP3 H248514 3.976 0.732 2.352 + 1406TIP3 OH248515 3.807 0.323 2.387 + 1406TIP3 H148516 3.870 0.312 2.313 + 1406TIP3 H248517 3.857 0.379 2.449 + 1407TIP3 OH248518 3.905 0.752 2.871 + 1407TIP3 H148519 3.852 0.815 2.923 + 1407TIP3 H248520 3.839 0.722 2.805 + 1407TIP3 OH248521 3.594 0.391 2.784 + 1407TIP3 H148522 3.599 0.444 2.865 + 1407TIP3 H248523 3.499 0.372 2.778 + 1407TIP3 OH248524 4.208 0.982 1.986 + 1407TIP3 H148525 4.300 0.992 2.016 + 1407TIP3 H248526 4.211 1.015 1.894 + 1407TIP3 OH248527 3.710 0.966 2.956 + 1407TIP3 H148528 3.699 0.967 2.859 + 1407TIP3 H248529 3.623 0.939 2.989 + 1407TIP3 OH248530 3.651 0.309 1.794 + 1407TIP3 H148531 3.632 0.385 1.736 + 1407TIP3 H248532 3.587 0.244 1.763 + 1407TIP3 OH248533 3.259 0.574 2.662 + 1407TIP3 H148534 3.202 0.572 2.583 + 1407TIP3 H248535 3.270 0.480 2.685 + 1407TIP3 OH248536 3.260 0.864 2.363 + 1407TIP3 H148537 3.354 0.841 2.366 + 1407TIP3 H248538 3.255 0.930 2.434 + 1407TIP3 OH248539 4.171 0.855 2.818 + 1407TIP3 H148540 4.179 0.939 2.865 + 1407TIP3 H248541 4.082 0.822 2.844 + 1407TIP3 OH248542 4.196 1.234 1.833 + 1407TIP3 H148543 4.198 1.219 1.737 + 1407TIP3 H248544 4.209 1.329 1.840 + 1407TIP3 OH248545 3.577 1.145 1.976 + 1407TIP3 H148546 3.588 1.101 2.062 + 1407TIP3 H248547 3.492 1.109 1.946 + 1408TIP3 OH248548 3.475 0.731 2.791 + 1408TIP3 H148549 3.503 0.685 2.874 + 1408TIP3 H248550 3.404 0.673 2.757 + 1408TIP3 OH248551 3.795 -0.425 2.369 + 1408TIP3 H148552 3.715 -0.432 2.315 + 1408TIP3 H248553 3.772 -0.347 2.422 + 1408TIP3 OH248554 4.234 -0.488 2.793 + 1408TIP3 H148555 4.247 -0.558 2.860 + 1408TIP3 H248556 4.143 -0.508 2.763 + 1408TIP3 OH248557 4.233 -0.208 1.471 + 1408TIP3 H148558 4.167 -0.227 1.539 + 1408TIP3 H248559 4.206 -0.271 1.402 + 1408TIP3 OH248560 3.764 0.050 2.503 + 1408TIP3 H148561 3.720 0.062 2.589 + 1408TIP3 H248562 3.782 0.141 2.475 + 1408TIP3 OH248563 3.774 0.062 1.999 + 1408TIP3 H148564 3.678 0.050 1.988 + 1408TIP3 H248565 3.805 0.044 1.908 + 1408TIP3 OH248566 4.270 0.099 1.934 + 1408TIP3 H148567 4.280 0.194 1.913 + 1408TIP3 H248568 4.360 0.066 1.947 + 1408TIP3 OH248569 4.250 0.146 3.031 + 1408TIP3 H148570 4.194 0.065 3.045 + 1408TIP3 H248571 4.337 0.102 3.029 + 1408TIP3 OH248572 3.509 0.074 2.694 + 1408TIP3 H148573 3.547 0.102 2.778 + 1408TIP3 H248574 3.483 -0.018 2.715 + 1408TIP3 OH248575 3.862 -0.164 1.353 + 1408TIP3 H148576 3.820 -0.206 1.430 + 1408TIP3 H248577 3.788 -0.150 1.293 + 1409TIP3 OH248578 3.205 -0.159 2.065 + 1409TIP3 H148579 3.264 -0.193 2.135 + 1409TIP3 H248580 3.233 -0.210 1.986 + 1409TIP3 OH248581 3.351 -0.140 1.628 + 1409TIP3 H148582 3.408 -0.094 1.563 + 1409TIP3 H248583 3.281 -0.074 1.641 + 1409TIP3 OH248584 4.345 0.201 2.632 + 1409TIP3 H148585 4.378 0.136 2.568 + 1409TIP3 H248586 4.274 0.149 2.673 + 1409TIP3 OH248587 4.047 -0.198 2.101 + 1409TIP3 H148588 3.954 -0.189 2.127 + 1409TIP3 H248589 4.091 -0.180 2.186 + 1409TIP3 OH248590 3.513 -0.047 1.991 + 1409TIP3 H148591 3.428 -0.023 1.949 + 1409TIP3 H248592 3.540 -0.127 1.943 + 1409TIP3 OH248593 3.869 -0.023 1.734 + 1409TIP3 H148594 3.965 -0.012 1.741 + 1409TIP3 H248595 3.844 0.038 1.662 + 1409TIP3 OH248596 3.722 0.104 1.513 + 1409TIP3 H148597 3.662 0.076 1.442 + 1409TIP3 H248598 3.803 0.120 1.462 + 1409TIP3 OH248599 3.582 0.578 3.010 + 1409TIP3 H148600 3.650 0.586 3.081 + 1409TIP3 H248601 3.502 0.574 3.065 + 1409TIP3 OH248602 4.140 0.042 2.243 + 1409TIP3 H148603 4.216 0.007 2.197 + 1409TIP3 H248604 4.163 0.026 2.336 + 1409TIP3 OH248605 3.673 -0.275 1.908 + 1409TIP3 H148606 3.621 -0.357 1.915 + 1409TIP3 H248607 3.752 -0.305 1.860 + 1410TIP3 OH248608 4.050 -0.089 2.511 + 1410TIP3 H148609 3.979 -0.024 2.497 + 1410TIP3 H248610 4.102 -0.048 2.584 + 1410TIP3 OH248611 4.071 0.550 1.700 + 1410TIP3 H148612 3.994 0.501 1.663 + 1410TIP3 H248613 4.048 0.555 1.796 + 1410TIP3 OH248614 4.198 0.547 2.821 + 1410TIP3 H148615 4.188 0.535 2.916 + 1410TIP3 H248616 4.214 0.642 2.812 + 1410TIP3 OH248617 3.557 0.485 2.261 + 1410TIP3 H148618 3.625 0.485 2.191 + 1410TIP3 H248619 3.589 0.414 2.318 + 1410TIP3 OH248620 4.287 0.689 1.600 + 1410TIP3 H148621 4.260 0.778 1.629 + 1410TIP3 H248622 4.210 0.636 1.629 + 1410TIP3 OH248623 3.297 0.326 2.802 + 1410TIP3 H148624 3.322 0.290 2.890 + 1410TIP3 H248625 3.243 0.254 2.766 + 1410TIP3 OH248626 4.002 0.280 3.003 + 1410TIP3 H148627 3.972 0.249 2.916 + 1410TIP3 H248628 4.095 0.252 3.001 + 1410TIP3 OH248629 3.813 0.828 2.003 + 1410TIP3 H148630 3.857 0.914 1.991 + 1410TIP3 H248631 3.722 0.848 1.979 + 1410TIP3 OH248632 3.415 0.308 1.471 + 1410TIP3 H148633 3.477 0.375 1.505 + 1410TIP3 H248634 3.329 0.347 1.492 + 1410TIP3 OH248635 3.997 0.600 1.967 + 1410TIP3 H148636 3.963 0.689 1.981 + 1410TIP3 H248637 3.927 0.546 2.008 + 1411TIP3 OH248638 4.018 1.027 2.608 + 1411TIP3 H148639 4.075 1.097 2.571 + 1411TIP3 H248640 4.083 0.974 2.657 + 1411TIP3 OH248641 3.868 1.124 1.937 + 1411TIP3 H148642 3.771 1.128 1.938 + 1411TIP3 H248643 3.891 1.218 1.955 + 1411TIP3 OH248644 3.440 -0.207 2.759 + 1411TIP3 H148645 3.347 -0.185 2.742 + 1411TIP3 H248646 3.431 -0.292 2.807 + 1411TIP3 OH248647 3.414 0.967 2.605 + 1411TIP3 H148648 3.443 0.877 2.627 + 1411TIP3 H248649 3.431 1.011 2.690 + 1411TIP3 OH248650 3.995 0.840 1.311 + 1411TIP3 H148651 4.028 0.765 1.256 + 1411TIP3 H248652 3.955 0.791 1.385 + 1411TIP3 OH248653 3.885 0.781 1.585 + 1411TIP3 H148654 3.934 0.729 1.650 + 1411TIP3 H248655 3.898 0.873 1.616 + 1411TIP3 OH248656 3.565 0.530 1.619 + 1411TIP3 H148657 3.494 0.570 1.672 + 1411TIP3 H248658 3.614 0.609 1.589 + 1411TIP3 OH248659 4.335 -0.181 2.677 + 1411TIP3 H148660 4.391 -0.257 2.695 + 1411TIP3 H248661 4.273 -0.218 2.613 + 1411TIP3 OH248662 4.174 0.961 1.650 + 1411TIP3 H148663 4.084 0.999 1.650 + 1411TIP3 H248664 4.210 0.997 1.568 + 1411TIP3 OH248665 4.127 -0.101 1.838 + 1411TIP3 H148666 4.187 -0.026 1.862 + 1411TIP3 H248667 4.094 -0.120 1.928 + 1412TIP3 OH248668 4.168 0.012 2.760 + 1412TIP3 H148669 4.185 0.055 2.844 + 1412TIP3 H248670 4.233 -0.061 2.758 + 1412TIP3 OH248671 4.193 -0.384 1.958 + 1412TIP3 H148672 4.165 -0.306 2.012 + 1412TIP3 H248673 4.272 -0.349 1.913 + 1412TIP3 OH248674 3.899 1.054 1.642 + 1412TIP3 H148675 3.891 1.132 1.583 + 1412TIP3 H248676 3.882 1.094 1.729 + 1412TIP3 OH248677 3.767 -0.277 1.592 + 1412TIP3 H148678 3.774 -0.197 1.646 + 1412TIP3 H248679 3.850 -0.324 1.614 + 1412TIP3 OH248680 3.611 0.809 1.497 + 1412TIP3 H148681 3.684 0.859 1.535 + 1412TIP3 H248682 3.658 0.761 1.428 + 1412TIP3 OH248683 3.425 0.028 1.411 + 1412TIP3 H148684 3.437 0.123 1.429 + 1412TIP3 H248685 3.345 0.027 1.357 + 1412TIP3 OH248686 3.511 -0.466 2.282 + 1412TIP3 H148687 3.496 -0.474 2.186 + 1412TIP3 H248688 3.483 -0.553 2.316 + 1412TIP3 OH248689 3.404 0.881 1.914 + 1412TIP3 H148690 3.327 0.934 1.937 + 1412TIP3 H248691 3.443 0.934 1.843 + 1412TIP3 OH248692 3.347 1.172 3.026 + 1412TIP3 H148693 3.403 1.147 3.101 + 1412TIP3 H248694 3.306 1.087 3.001 + 1412TIP3 OH248695 3.816 1.080 3.206 + 1412TIP3 H148696 3.882 1.012 3.227 + 1412TIP3 H248697 3.790 1.053 3.117 + 1413TIP3 OH248698 4.229 1.000 1.348 + 1413TIP3 H148699 4.146 0.948 1.339 + 1413TIP3 H248700 4.293 0.931 1.327 + 1413TIP3 OH248701 3.343 0.538 3.139 + 1413TIP3 H148702 3.350 0.445 3.111 + 1413TIP3 H248703 3.263 0.566 3.091 + 1413TIP3 OH248704 3.763 0.580 1.343 + 1413TIP3 H148705 3.781 0.518 1.416 + 1413TIP3 H248706 3.847 0.575 1.293 + 1413TIP3 OH248707 4.007 0.557 3.073 + 1413TIP3 H148708 3.980 0.588 2.985 + 1413TIP3 H248709 4.016 0.460 3.060 + 1413TIP3 OH248710 4.260 0.711 1.298 + 1413TIP3 H148711 4.280 0.720 1.393 + 1413TIP3 H248712 4.245 0.616 1.290 + 1413TIP3 OH248713 3.427 0.254 3.054 + 1413TIP3 H148714 3.498 0.186 3.053 + 1413TIP3 H248715 3.421 0.271 3.149 + 1413TIP3 OH248716 3.872 0.385 1.575 + 1413TIP3 H148717 3.810 0.333 1.629 + 1413TIP3 H248718 3.904 0.317 1.512 + 1413TIP3 OH248719 3.793 0.162 2.789 + 1413TIP3 H148720 3.744 0.239 2.822 + 1413TIP3 H248721 3.859 0.204 2.731 + 1413TIP3 OH248722 3.978 0.188 1.405 + 1413TIP3 H148723 3.968 0.191 1.308 + 1413TIP3 H248724 4.075 0.197 1.414 + 1413TIP3 OH248725 4.285 0.412 3.171 + 1413TIP3 H148726 4.354 0.379 3.113 + 1413TIP3 H248727 4.267 0.332 3.223 + 1414TIP3 OH248728 3.856 -0.106 2.917 + 1414TIP3 H148729 3.862 -0.174 2.847 + 1414TIP3 H248730 3.837 -0.026 2.865 + 1414TIP3 OH248731 3.882 -0.261 2.657 + 1414TIP3 H148732 3.936 -0.207 2.596 + 1414TIP3 H248733 3.793 -0.254 2.618 + 1414TIP3 OH248734 4.059 0.278 2.690 + 1414TIP3 H148735 4.136 0.274 2.632 + 1414TIP3 H248736 4.030 0.370 2.676 + 1414TIP3 OH248737 3.673 0.079 3.086 + 1414TIP3 H148738 3.618 -0.000 3.096 + 1414TIP3 H248739 3.756 0.041 3.051 + 1414TIP3 OH248740 3.973 -0.523 2.694 + 1414TIP3 H148741 3.947 -0.430 2.678 + 1414TIP3 H248742 3.906 -0.571 2.641 + 1414TIP3 OH248743 4.101 -0.078 3.070 + 1414TIP3 H148744 4.070 -0.111 3.155 + 1414TIP3 H248745 4.027 -0.105 3.013 + 1414TIP3 OH248746 3.534 -0.178 3.076 + 1414TIP3 H148747 3.532 -0.252 3.014 + 1414TIP3 H248748 3.520 -0.223 3.161 + 1414TIP3 OH248749 3.947 -0.576 2.979 + 1414TIP3 H148750 4.002 -0.655 2.987 + 1414TIP3 H248751 3.947 -0.561 2.883 + 1414TIP3 OH248752 4.041 -0.393 3.173 + 1414TIP3 H148753 4.009 -0.456 3.105 + 1414TIP3 H248754 3.967 -0.332 3.181 + 1414TIP3 OH248755 3.958 1.306 1.514 + 1414TIP3 H148756 4.054 1.316 1.517 + 1414TIP3 H248757 3.938 1.356 1.433 + 1415TIP3 OH248758 3.336 0.747 1.469 + 1415TIP3 H148759 3.432 0.768 1.477 + 1415TIP3 H248760 3.337 0.673 1.406 + 1415TIP3 OH248761 3.236 1.269 1.936 + 1415TIP3 H148762 3.163 1.234 1.882 + 1415TIP3 H248763 3.242 1.202 2.007 + 1415TIP3 OH248764 3.273 1.072 2.138 + 1415TIP3 H148765 3.243 0.985 2.170 + 1415TIP3 H248766 3.307 1.110 2.220 + 1415TIP3 OH248767 3.291 0.368 2.324 + 1415TIP3 H148768 3.343 0.421 2.261 + 1415TIP3 H248769 3.357 0.367 2.397 + 1415TIP3 OH248770 3.274 -0.058 3.009 + 1415TIP3 H148771 3.367 -0.085 3.025 + 1415TIP3 H248772 3.228 -0.143 3.023 + 1415TIP3 OH248773 3.342 -0.221 2.307 + 1415TIP3 H148774 3.392 -0.305 2.311 + 1415TIP3 H248775 3.415 -0.157 2.325 + 1415TIP3 OH248776 3.230 -0.315 1.816 + 1415TIP3 H148777 3.139 -0.316 1.781 + 1415TIP3 H248778 3.279 -0.267 1.747 + 1415TIP3 OH248779 3.256 -0.432 2.624 + 1415TIP3 H148780 3.189 -0.464 2.687 + 1415TIP3 H248781 3.201 -0.393 2.556 + 1415TIP3 OH248782 3.456 0.877 3.090 + 1415TIP3 H148783 3.383 0.874 3.027 + 1415TIP3 H248784 3.411 0.870 3.175 + 1415TIP3 OH248785 3.740 0.971 2.655 + 1415TIP3 H148786 3.710 1.058 2.624 + 1415TIP3 H248787 3.836 0.982 2.639 + 1416TIP3 OH248788 4.220 1.138 2.947 + 1416TIP3 H148789 4.204 1.100 3.035 + 1416TIP3 H248790 4.316 1.158 2.955 + 1416TIP3 OH248791 3.476 1.268 2.690 + 1416TIP3 H148792 3.416 1.332 2.647 + 1416TIP3 H248793 3.445 1.273 2.781 + 1416TIP3 OH248794 3.726 1.245 2.545 + 1416TIP3 H148795 3.643 1.265 2.592 + 1416TIP3 H248796 3.729 1.317 2.479 + 1416TIP3 OH248797 4.180 1.236 2.473 + 1416TIP3 H148798 4.150 1.314 2.425 + 1416TIP3 H248799 4.250 1.273 2.527 + 1416TIP3 OH248800 3.434 1.147 2.384 + 1416TIP3 H148801 3.434 1.101 2.470 + 1416TIP3 H248802 3.512 1.106 2.342 + 1416TIP3 OH248803 3.638 1.022 2.232 + 1416TIP3 H148804 3.622 0.928 2.255 + 1416TIP3 H248805 3.727 1.036 2.268 + 1416TIP3 OH248806 3.952 1.086 2.291 + 1416TIP3 H148807 3.940 0.990 2.291 + 1416TIP3 H248808 3.935 1.107 2.385 + 1416TIP3 OH248809 4.262 -0.371 2.251 + 1416TIP3 H148810 4.180 -0.422 2.262 + 1416TIP3 H248811 4.299 -0.412 2.172 + 1416TIP3 OH248812 3.477 -0.487 2.000 + 1416TIP3 H148813 3.392 -0.500 1.952 + 1416TIP3 H248814 3.521 -0.572 1.983 + 1416TIP3 OH248815 3.375 -0.525 1.597 + 1416TIP3 H148816 3.416 -0.456 1.543 + 1416TIP3 H248817 3.317 -0.474 1.656 + 1417TIP3 OH248818 3.931 -0.489 1.995 + 1417TIP3 H148819 4.023 -0.458 1.982 + 1417TIP3 H248820 3.929 -0.498 2.091 + 1417TIP3 OH248821 3.380 1.075 1.709 + 1417TIP3 H148822 3.317 1.063 1.637 + 1417TIP3 H248823 3.378 1.172 1.716 + 1417TIP3 OH248824 3.533 -0.339 1.438 + 1417TIP3 H148825 3.591 -0.394 1.383 + 1417TIP3 H248826 3.595 -0.308 1.506 + 1417TIP3 OH248827 4.063 -0.321 1.691 + 1417TIP3 H148828 4.067 -0.383 1.765 + 1417TIP3 H248829 4.064 -0.235 1.738 + 1417TIP3 OH248830 4.263 1.239 1.518 + 1417TIP3 H148831 4.350 1.277 1.500 + 1417TIP3 H248832 4.249 1.180 1.442 + 1417TIP3 OH248833 3.464 -0.446 2.955 + 1417TIP3 H148834 3.419 -0.525 2.991 + 1417TIP3 H248835 3.554 -0.462 2.987 + 1417TIP3 OH248836 3.696 -0.510 3.128 + 1417TIP3 H148837 3.779 -0.546 3.091 + 1417TIP3 H248838 3.664 -0.587 3.177 + 1417TIP3 OH248839 3.522 1.168 1.388 + 1417TIP3 H148840 3.500 1.198 1.477 + 1417TIP3 H248841 3.600 1.113 1.402 + 1417TIP3 OH248842 -3.163 2.292 2.034 + 1417TIP3 H148843 -3.161 2.389 2.033 + 1417TIP3 H248844 -3.235 2.274 1.972 + 1417TIP3 OH248845 -3.283 2.238 2.344 + 1417TIP3 H148846 -3.280 2.171 2.415 + 1417TIP3 H248847 -3.301 2.182 2.267 + 1418TIP3 OH248848 -4.035 2.203 2.511 + 1418TIP3 H148849 -4.027 2.125 2.567 + 1418TIP3 H248850 -3.954 2.252 2.531 + 1418TIP3 OH248851 -2.911 2.512 2.170 + 1418TIP3 H148852 -2.941 2.434 2.220 + 1418TIP3 H248853 -2.874 2.566 2.240 + 1418TIP3 OH248854 -3.957 2.657 2.350 + 1418TIP3 H148855 -3.987 2.567 2.327 + 1418TIP3 H248856 -3.865 2.638 2.374 + 1418TIP3 OH248857 -4.207 1.979 1.817 + 1418TIP3 H148858 -4.168 2.023 1.894 + 1418TIP3 H248859 -4.218 1.888 1.848 + 1418TIP3 OH248860 -4.208 2.222 2.100 + 1418TIP3 H148861 -4.164 2.145 2.141 + 1418TIP3 H248862 -4.136 2.258 2.047 + 1418TIP3 OH248863 -3.209 3.039 2.218 + 1418TIP3 H148864 -3.141 2.973 2.197 + 1418TIP3 H248865 -3.226 3.026 2.312 + 1418TIP3 OH248866 -3.380 2.501 2.410 + 1418TIP3 H148867 -3.381 2.440 2.333 + 1418TIP3 H248868 -3.354 2.437 2.477 + 1418TIP3 OH248869 -2.562 1.639 2.457 + 1418TIP3 H148870 -2.535 1.698 2.529 + 1418TIP3 H248871 -2.498 1.666 2.387 + 1418TIP3 OH248872 -3.099 1.919 2.443 + 1418TIP3 H148873 -3.080 1.824 2.451 + 1418TIP3 H248874 -3.106 1.929 2.347 + 1418TIP3 OH248875 -3.788 1.710 2.166 + 1418TIP3 H148876 -3.829 1.798 2.162 + 1418TIP3 H248877 -3.829 1.668 2.087 + 1419TIP3 OH248878 -3.014 1.739 1.986 + 1419TIP3 H148879 -2.956 1.696 2.052 + 1419TIP3 H248880 -2.948 1.781 1.929 + 1419TIP3 OH248881 -3.611 2.109 2.131 + 1419TIP3 H148882 -3.547 2.053 2.178 + 1419TIP3 H248883 -3.679 2.045 2.105 + 1419TIP3 OH248884 -2.487 1.773 2.705 + 1419TIP3 H148885 -2.547 1.845 2.678 + 1419TIP3 H248886 -2.502 1.774 2.801 + 1419TIP3 OH248887 -3.898 1.656 2.579 + 1419TIP3 H148888 -3.926 1.676 2.489 + 1419TIP3 H248889 -3.984 1.637 2.622 + 1419TIP3 OH248890 -3.174 2.573 1.912 + 1419TIP3 H148891 -3.199 2.547 1.823 + 1419TIP3 H248892 -3.218 2.660 1.923 + 1419TIP3 OH248893 -3.621 2.394 2.575 + 1419TIP3 H148894 -3.701 2.439 2.609 + 1419TIP3 H248895 -3.569 2.469 2.545 + 1419TIP3 OH248896 -2.832 1.662 2.187 + 1419TIP3 H148897 -2.869 1.600 2.252 + 1419TIP3 H248898 -2.778 1.719 2.244 + 1419TIP3 OH248899 -3.827 2.572 2.654 + 1419TIP3 H148900 -3.831 2.665 2.623 + 1419TIP3 H248901 -3.916 2.566 2.694 + 1419TIP3 OH248902 -4.181 2.539 1.743 + 1419TIP3 H148903 -4.264 2.554 1.692 + 1419TIP3 H248904 -4.193 2.598 1.819 + 1419TIP3 OH248905 -2.888 2.697 2.428 + 1419TIP3 H148906 -2.951 2.769 2.416 + 1419TIP3 H248907 -2.812 2.740 2.385 + 1420TIP3 OH248908 -2.819 1.576 2.571 + 1420TIP3 H148909 -2.895 1.615 2.525 + 1420TIP3 H248910 -2.746 1.595 2.510 + 1420TIP3 OH248911 -3.506 1.349 2.278 + 1420TIP3 H148912 -3.526 1.254 2.270 + 1420TIP3 H248913 -3.590 1.383 2.315 + 1420TIP3 OH248914 -3.017 2.879 2.091 + 1420TIP3 H148915 -2.976 2.802 2.046 + 1420TIP3 H248916 -2.956 2.950 2.064 + 1420TIP3 OH248917 -2.883 2.675 1.939 + 1420TIP3 H148918 -2.919 2.623 1.865 + 1420TIP3 H248919 -2.883 2.608 2.010 + 1420TIP3 OH248920 -2.738 2.556 2.784 + 1420TIP3 H148921 -2.730 2.485 2.717 + 1420TIP3 H248922 -2.703 2.633 2.737 + 1420TIP3 OH248923 -3.293 2.247 1.759 + 1420TIP3 H148924 -3.362 2.299 1.714 + 1420TIP3 H248925 -3.223 2.245 1.691 + 1420TIP3 OH248926 -3.267 2.062 1.463 + 1420TIP3 H148927 -3.195 2.093 1.521 + 1420TIP3 H248928 -3.218 2.003 1.403 + 1420TIP3 OH248929 -2.546 2.167 2.580 + 1420TIP3 H148930 -2.617 2.234 2.590 + 1420TIP3 H248931 -2.497 2.202 2.503 + 1420TIP3 OH248932 -2.945 2.243 1.864 + 1420TIP3 H148933 -3.013 2.261 1.933 + 1420TIP3 H248934 -2.883 2.186 1.914 + 1420TIP3 OH248935 -2.961 2.093 2.745 + 1420TIP3 H148936 -2.955 2.169 2.804 + 1420TIP3 H248937 -3.023 2.129 2.680 + 1421TIP3 OH248938 -3.774 2.324 2.037 + 1421TIP3 H148939 -3.819 2.282 1.960 + 1421TIP3 H248940 -3.723 2.248 2.071 + 1421TIP3 OH248941 -3.642 2.658 2.315 + 1421TIP3 H148942 -3.660 2.619 2.228 + 1421TIP3 H248943 -3.560 2.615 2.342 + 1421TIP3 OH248944 -3.712 2.191 2.395 + 1421TIP3 H148945 -3.667 2.207 2.311 + 1421TIP3 H248946 -3.682 2.265 2.451 + 1421TIP3 OH248947 -3.641 2.634 2.869 + 1421TIP3 H148948 -3.692 2.697 2.923 + 1421TIP3 H248949 -3.709 2.607 2.804 + 1421TIP3 OH248950 -3.050 2.190 1.609 + 1421TIP3 H148951 -3.001 2.214 1.690 + 1421TIP3 H248952 -3.000 2.239 1.540 + 1421TIP3 OH248953 -3.951 2.257 2.796 + 1421TIP3 H148954 -3.943 2.322 2.868 + 1421TIP3 H248955 -4.044 2.266 2.772 + 1421TIP3 OH248956 -3.294 2.848 1.964 + 1421TIP3 H148957 -3.247 2.879 2.043 + 1421TIP3 H248958 -3.361 2.916 1.951 + 1421TIP3 OH248959 -3.835 2.844 2.957 + 1421TIP3 H148960 -3.846 2.851 2.860 + 1421TIP3 H248961 -3.927 2.831 2.987 + 1421TIP3 OH248962 -2.707 1.363 1.555 + 1421TIP3 H148963 -2.792 1.372 1.602 + 1421TIP3 H248964 -2.670 1.452 1.563 + 1421TIP3 OH248965 -3.885 2.195 1.797 + 1421TIP3 H148966 -3.919 2.265 1.739 + 1421TIP3 H248967 -3.946 2.122 1.780 + 1422TIP3 OH248968 -2.567 2.777 1.417 + 1422TIP3 H148969 -2.550 2.871 1.438 + 1422TIP3 H248970 -2.479 2.736 1.431 + 1422TIP3 OH248971 -4.264 2.467 2.653 + 1422TIP3 H148972 -4.298 2.444 2.565 + 1422TIP3 H248973 -4.294 2.391 2.705 + 1422TIP3 OH248974 -4.277 2.763 2.339 + 1422TIP3 H148975 -4.198 2.713 2.363 + 1422TIP3 H248976 -4.306 2.797 2.424 + 1422TIP3 OH248977 -2.443 2.815 2.935 + 1422TIP3 H148978 -2.453 2.719 2.922 + 1422TIP3 H248979 -2.533 2.838 2.967 + 1422TIP3 OH248980 -3.378 2.742 2.815 + 1422TIP3 H148981 -3.371 2.821 2.873 + 1422TIP3 H248982 -3.467 2.709 2.840 + 1422TIP3 OH248983 -3.974 3.031 1.978 + 1422TIP3 H148984 -3.955 2.989 2.065 + 1422TIP3 H248985 -4.053 2.980 1.953 + 1422TIP3 OH248986 -3.018 3.064 1.532 + 1422TIP3 H148987 -2.960 3.001 1.485 + 1422TIP3 H248988 -3.013 3.029 1.623 + 1422TIP3 OH248989 -3.097 3.058 1.820 + 1422TIP3 H148990 -3.183 3.016 1.809 + 1422TIP3 H248991 -3.046 2.984 1.857 + 1422TIP3 OH248992 -2.763 1.954 2.979 + 1422TIP3 H148993 -2.815 1.987 2.905 + 1422TIP3 H248994 -2.759 1.858 2.960 + 1422TIP3 OH248995 -4.069 2.614 2.789 + 1422TIP3 H148996 -4.045 2.562 2.868 + 1422TIP3 H248997 -4.150 2.569 2.757 + 1423TIP3 OH248998 -3.753 1.457 2.376 + 1423TIP3 H148999 -3.832 1.453 2.320 + 1423TIP3 H249000 -3.756 1.549 2.406 + 1423TIP3 OH249001 -3.311 1.420 2.730 + 1423TIP3 H149002 -3.260 1.368 2.794 + 1423TIP3 H249003 -3.403 1.394 2.748 + 1423TIP3 OH249004 -3.000 1.799 2.780 + 1423TIP3 H149005 -3.053 1.784 2.861 + 1423TIP3 H249006 -3.000 1.895 2.771 + 1423TIP3 OH249007 -2.894 2.298 1.411 + 1423TIP3 H149008 -2.915 2.278 1.317 + 1423TIP3 H249009 -2.799 2.318 1.403 + 1423TIP3 OH249010 -3.330 1.672 1.460 + 1423TIP3 H149011 -3.379 1.658 1.542 + 1423TIP3 H249012 -3.371 1.605 1.403 + 1423TIP3 OH249013 -3.783 1.927 2.509 + 1423TIP3 H149014 -3.873 1.949 2.538 + 1423TIP3 H249015 -3.771 1.995 2.439 + 1423TIP3 OH249016 -3.208 2.007 1.877 + 1423TIP3 H149017 -3.249 2.088 1.840 + 1423TIP3 H249018 -3.139 1.989 1.810 + 1423TIP3 OH249019 -3.290 2.025 3.009 + 1423TIP3 H149020 -3.339 1.948 3.044 + 1423TIP3 H249021 -3.202 2.014 3.050 + 1423TIP3 OH249022 -3.128 1.947 2.155 + 1423TIP3 H149023 -3.156 2.002 2.079 + 1423TIP3 H249024 -3.104 1.865 2.107 + 1423TIP3 OH249025 -4.003 1.941 2.699 + 1423TIP3 H149026 -4.020 2.003 2.772 + 1423TIP3 H249027 -4.070 1.872 2.714 + 1424TIP3 OH249028 -3.686 1.714 1.352 + 1424TIP3 H149029 -3.724 1.681 1.435 + 1424TIP3 H249030 -3.764 1.732 1.298 + 1424TIP3 OH249031 -4.333 1.699 2.070 + 1424TIP3 H149032 -4.278 1.705 2.150 + 1424TIP3 H249033 -4.273 1.660 2.006 + 1424TIP3 OH249034 -4.211 1.749 1.630 + 1424TIP3 H149035 -4.147 1.785 1.567 + 1424TIP3 H249036 -4.277 1.819 1.634 + 1424TIP3 OH249037 -3.217 2.113 2.596 + 1424TIP3 H149038 -3.168 2.041 2.548 + 1424TIP3 H249039 -3.242 2.067 2.677 + 1424TIP3 OH249040 -3.500 1.710 2.101 + 1424TIP3 H149041 -3.596 1.706 2.121 + 1424TIP3 H249042 -3.461 1.687 2.187 + 1424TIP3 OH249043 -3.683 1.856 1.744 + 1424TIP3 H149044 -3.591 1.879 1.762 + 1424TIP3 H249045 -3.716 1.930 1.689 + 1424TIP3 OH249046 -3.052 1.624 2.402 + 1424TIP3 H149047 -3.117 1.622 2.475 + 1424TIP3 H249048 -3.108 1.588 2.330 + 1424TIP3 OH249049 -3.822 1.987 1.515 + 1424TIP3 H149050 -3.880 1.957 1.444 + 1424TIP3 H249051 -3.739 2.004 1.467 + 1424TIP3 OH249052 -2.751 3.199 3.066 + 1424TIP3 H149053 -2.727 3.247 2.985 + 1424TIP3 H249054 -2.684 3.231 3.128 + 1424TIP3 OH249055 -3.955 2.461 3.011 + 1424TIP3 H149056 -3.893 2.466 3.087 + 1424TIP3 H249057 -4.040 2.471 3.059 + 1425TIP3 OH249058 -3.398 1.954 2.300 + 1425TIP3 H149059 -3.328 1.921 2.242 + 1425TIP3 H249060 -3.398 1.888 2.371 + 1425TIP3 OH249061 -3.871 1.602 1.927 + 1425TIP3 H149062 -3.921 1.522 1.908 + 1425TIP3 H249063 -3.800 1.599 1.861 + 1425TIP3 OH249064 -3.534 1.778 2.544 + 1425TIP3 H149065 -3.589 1.848 2.506 + 1425TIP3 H249066 -3.467 1.826 2.596 + 1425TIP3 OH249067 -3.483 2.453 1.697 + 1425TIP3 H149068 -3.556 2.398 1.661 + 1425TIP3 H249069 -3.498 2.448 1.793 + 1425TIP3 OH249070 -2.754 2.364 2.570 + 1425TIP3 H149071 -2.705 2.416 2.502 + 1425TIP3 H249072 -2.841 2.353 2.529 + 1425TIP3 OH249073 -3.062 1.729 1.475 + 1425TIP3 H149074 -3.160 1.728 1.470 + 1425TIP3 H249075 -3.043 1.803 1.536 + 1425TIP3 OH249076 -3.316 2.456 2.808 + 1425TIP3 H149077 -3.337 2.408 2.889 + 1425TIP3 H249078 -3.348 2.545 2.829 + 1425TIP3 OH249079 -2.994 1.914 1.680 + 1425TIP3 H149080 -2.906 1.896 1.718 + 1425TIP3 H249081 -2.981 2.000 1.636 + 1425TIP3 OH249082 -3.961 2.381 2.275 + 1425TIP3 H149083 -3.909 2.368 2.194 + 1425TIP3 H249084 -3.970 2.290 2.307 + 1425TIP3 OH249085 -3.239 2.584 1.588 + 1425TIP3 H149086 -3.263 2.667 1.633 + 1425TIP3 H249087 -3.311 2.525 1.615 + 1426TIP3 OH249088 -4.245 2.228 2.827 + 1426TIP3 H149089 -4.237 2.168 2.902 + 1426TIP3 H249090 -4.290 2.172 2.760 + 1426TIP3 OH249091 -3.544 2.161 2.999 + 1426TIP3 H149092 -3.568 2.142 2.907 + 1426TIP3 H249093 -3.450 2.134 2.998 + 1426TIP3 OH249094 -3.107 2.705 2.761 + 1426TIP3 H149095 -3.197 2.725 2.792 + 1426TIP3 H249096 -3.058 2.723 2.844 + 1426TIP3 OH249097 -2.536 1.912 1.654 + 1426TIP3 H149098 -2.590 1.891 1.576 + 1426TIP3 H249099 -2.524 2.008 1.639 + 1426TIP3 OH249100 -2.491 2.517 2.932 + 1426TIP3 H149101 -2.585 2.539 2.916 + 1426TIP3 H249102 -2.459 2.499 2.842 + 1426TIP3 OH249103 -2.718 2.772 1.663 + 1426TIP3 H149104 -2.733 2.691 1.713 + 1426TIP3 H249105 -2.661 2.741 1.590 + 1426TIP3 OH249106 -2.996 2.320 2.395 + 1426TIP3 H149107 -3.088 2.290 2.384 + 1426TIP3 H249108 -2.948 2.245 2.355 + 1426TIP3 OH249109 -3.726 2.715 2.003 + 1426TIP3 H149110 -3.688 2.803 1.992 + 1426TIP3 H249111 -3.819 2.730 1.985 + 1426TIP3 OH249112 -4.151 2.211 1.477 + 1426TIP3 H149113 -4.081 2.267 1.514 + 1426TIP3 H249114 -4.228 2.268 1.490 + 1426TIP3 OH249115 -3.540 2.487 1.979 + 1426TIP3 H149116 -3.581 2.575 1.982 + 1426TIP3 H249117 -3.614 2.430 2.007 + 1427TIP3 OH249118 -3.520 2.906 2.597 + 1427TIP3 H149119 -3.473 2.988 2.577 + 1427TIP3 H249120 -3.468 2.870 2.671 + 1427TIP3 OH249121 -3.678 3.009 1.922 + 1427TIP3 H149122 -3.774 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2.230 2.328 + 1438TIP3 H149461 -1.389 2.180 2.410 + 1438TIP3 H249462 -1.420 2.170 2.264 + 1438TIP3 OH249463 -2.145 2.194 2.505 + 1438TIP3 H149464 -2.144 2.118 2.567 + 1438TIP3 H249465 -2.071 2.246 2.539 + 1438TIP3 OH249466 -1.005 2.510 2.171 + 1438TIP3 H149467 -1.058 2.442 2.214 + 1438TIP3 H249468 -0.995 2.575 2.242 + 1438TIP3 OH249469 -2.078 2.656 2.355 + 1438TIP3 H149470 -2.099 2.564 2.328 + 1438TIP3 H249471 -1.984 2.646 2.374 + 1438TIP3 OH249472 -2.378 1.996 1.893 + 1438TIP3 H149473 -2.417 2.084 1.899 + 1438TIP3 H249474 -2.448 1.946 1.849 + 1438TIP3 OH249475 -2.298 2.242 2.077 + 1438TIP3 H149476 -2.281 2.159 2.126 + 1438TIP3 H249477 -2.213 2.255 2.033 + 1439TIP3 OH249478 -1.308 3.048 2.230 + 1439TIP3 H149479 -1.259 2.974 2.190 + 1439TIP3 H249480 -1.344 3.006 2.309 + 1439TIP3 OH249481 -1.542 2.483 2.398 + 1439TIP3 H149482 -1.510 2.422 2.329 + 1439TIP3 H249483 -1.459 2.499 2.445 + 1439TIP3 OH249484 -0.665 1.648 2.477 + 1439TIP3 H149485 -0.663 1.736 2.517 + 1439TIP3 H249486 -0.609 1.665 2.399 + 1439TIP3 OH249487 -1.212 1.918 2.443 + 1439TIP3 H149488 -1.199 1.821 2.443 + 1439TIP3 H249489 -1.217 1.936 2.348 + 1439TIP3 OH249490 -1.914 1.719 2.152 + 1439TIP3 H149491 -1.899 1.804 2.107 + 1439TIP3 H249492 -1.949 1.666 2.078 + 1439TIP3 OH249493 -1.130 1.737 1.985 + 1439TIP3 H149494 -1.068 1.695 2.048 + 1439TIP3 H249495 -1.068 1.780 1.924 + 1439TIP3 OH249496 -2.246 1.992 2.203 + 1439TIP3 H149497 -2.181 1.946 2.259 + 1439TIP3 H249498 -2.236 1.944 2.119 + 1439TIP3 OH249499 -1.710 2.131 2.153 + 1439TIP3 H149500 -1.637 2.076 2.188 + 1439TIP3 H249501 -1.758 2.066 2.098 + 1439TIP3 OH249502 -2.033 1.599 2.569 + 1439TIP3 H149503 -2.074 1.648 2.496 + 1439TIP3 H249504 -2.100 1.613 2.639 + 1439TIP3 OH249505 -1.739 2.387 2.583 + 1439TIP3 H149506 -1.813 2.448 2.605 + 1439TIP3 H249507 -1.677 2.446 2.535 + 1440TIP3 OH249508 -0.946 1.660 2.190 + 1440TIP3 H149509 -0.986 1.602 2.256 + 1440TIP3 H249510 -0.895 1.722 2.244 + 1440TIP3 OH249511 -2.074 1.804 2.362 + 1440TIP3 H149512 -2.009 1.861 2.408 + 1440TIP3 H249513 -2.017 1.767 2.290 + 1440TIP3 OH249514 -1.942 2.574 2.653 + 1440TIP3 H149515 -1.945 2.666 2.621 + 1440TIP3 H249516 -2.028 2.569 2.698 + 1440TIP3 OH249517 -2.314 2.545 1.742 + 1440TIP3 H149518 -2.326 2.595 1.658 + 1440TIP3 H249519 -2.293 2.615 1.807 + 1440TIP3 OH249520 -0.965 2.692 2.426 + 1440TIP3 H149521 -1.062 2.701 2.422 + 1440TIP3 H249522 -0.937 2.774 2.382 + 1440TIP3 OH249523 -0.932 1.568 2.578 + 1440TIP3 H149524 -1.008 1.612 2.535 + 1440TIP3 H249525 -0.859 1.595 2.519 + 1440TIP3 OH249526 -1.616 1.347 2.282 + 1440TIP3 H149527 -1.644 1.254 2.273 + 1440TIP3 H249528 -1.700 1.389 2.311 + 1440TIP3 OH249529 -1.131 2.876 2.084 + 1440TIP3 H149530 -1.089 2.798 2.044 + 1440TIP3 H249531 -1.072 2.948 2.054 + 1440TIP3 OH249532 -0.991 2.659 1.922 + 1440TIP3 H149533 -1.054 2.609 1.865 + 1440TIP3 H249534 -0.988 2.599 1.998 + 1440TIP3 OH249535 -0.835 2.550 2.786 + 1440TIP3 H149536 -0.847 2.487 2.712 + 1440TIP3 H249537 -0.824 2.634 2.738 + 1441TIP3 OH249538 -1.399 2.022 1.487 + 1441TIP3 H149539 -1.333 2.083 1.523 + 1441TIP3 H249540 -1.369 2.006 1.398 + 1441TIP3 OH249541 -0.659 2.169 2.580 + 1441TIP3 H149542 -0.733 2.231 2.586 + 1441TIP3 H249543 -0.611 2.205 2.503 + 1441TIP3 OH249544 -1.065 2.083 2.745 + 1441TIP3 H149545 -1.066 2.162 2.801 + 1441TIP3 H249546 -1.127 2.112 2.676 + 1441TIP3 OH249547 -1.907 2.315 2.043 + 1441TIP3 H149548 -1.929 2.274 1.957 + 1441TIP3 H249549 -1.834 2.260 2.074 + 1441TIP3 OH249550 -1.766 2.657 2.316 + 1441TIP3 H149551 -1.772 2.625 2.225 + 1441TIP3 H249552 -1.684 2.613 2.347 + 1441TIP3 OH249553 -1.842 2.200 2.393 + 1441TIP3 H149554 -1.787 2.201 2.312 + 1441TIP3 H249555 -1.799 2.268 2.448 + 1441TIP3 OH249556 -1.249 2.754 2.450 + 1441TIP3 H149557 -1.243 2.818 2.523 + 1441TIP3 H249558 -1.269 2.670 2.494 + 1441TIP3 OH249559 -1.756 2.632 2.874 + 1441TIP3 H149560 -1.808 2.699 2.922 + 1441TIP3 H249561 -1.819 2.605 2.804 + 1441TIP3 OH249562 -1.154 2.163 1.622 + 1441TIP3 H149563 -1.144 2.226 1.696 + 1441TIP3 H249564 -1.122 2.223 1.550 + 1441TIP3 OH249565 -2.063 2.274 2.785 + 1441TIP3 H149566 -2.058 2.329 2.865 + 1441TIP3 H249567 -2.159 2.257 2.779 + 1442TIP3 OH249568 -1.443 2.846 1.986 + 1442TIP3 H149569 -1.359 2.861 2.031 + 1442TIP3 H249570 -1.460 2.926 1.935 + 1442TIP3 OH249571 -1.946 2.852 2.956 + 1442TIP3 H149572 -1.957 2.854 2.860 + 1442TIP3 H249573 -2.034 2.824 2.988 + 1442TIP3 OH249574 -0.789 1.346 1.585 + 1442TIP3 H149575 -0.885 1.354 1.598 + 1442TIP3 H249576 -0.761 1.437 1.567 + 1442TIP3 OH249577 -2.001 2.193 1.791 + 1442TIP3 H149578 -2.019 2.269 1.733 + 1442TIP3 H249579 -2.070 2.131 1.765 + 1442TIP3 OH249580 -0.683 2.776 1.407 + 1442TIP3 H149581 -0.668 2.868 1.437 + 1442TIP3 H249582 -0.599 2.734 1.431 + 1442TIP3 OH249583 -2.407 2.459 2.668 + 1442TIP3 H149584 -2.439 2.453 2.576 + 1442TIP3 H249585 -2.385 2.366 2.687 + 1442TIP3 OH249586 -2.398 2.751 2.364 + 1442TIP3 H149587 -2.305 2.723 2.362 + 1442TIP3 H249588 -2.395 2.815 2.437 + 1442TIP3 OH249589 -0.557 2.815 2.938 + 1442TIP3 H149590 -0.567 2.720 2.918 + 1442TIP3 H249591 -0.648 2.837 2.966 + 1442TIP3 OH249592 -1.492 2.737 2.818 + 1442TIP3 H149593 -1.486 2.820 2.869 + 1442TIP3 H249594 -1.582 2.707 2.839 + 1442TIP3 OH249595 -1.466 3.117 1.814 + 1442TIP3 H149596 -1.463 3.123 1.717 + 1442TIP3 H249597 -1.457 3.209 1.842 + 1443TIP3 OH249598 -2.086 3.035 1.978 + 1443TIP3 H149599 -2.066 2.989 2.062 + 1443TIP3 H249600 -2.166 2.989 1.949 + 1443TIP3 OH249601 -1.130 3.060 1.532 + 1443TIP3 H149602 -1.080 2.991 1.486 + 1443TIP3 H249603 -1.137 3.023 1.621 + 1443TIP3 OH249604 -1.194 3.006 1.819 + 1443TIP3 H149605 -1.291 3.014 1.825 + 1443TIP3 H249606 -1.181 2.919 1.859 + 1443TIP3 OH249607 -0.869 1.935 2.964 + 1443TIP3 H149608 -0.923 2.004 2.921 + 1443TIP3 H249609 -0.924 1.858 2.942 + 1443TIP3 OH249610 -2.183 2.617 2.793 + 1443TIP3 H149611 -2.153 2.569 2.874 + 1443TIP3 H249612 -2.254 2.560 2.759 + 1443TIP3 OH249613 -1.863 1.458 2.371 + 1443TIP3 H149614 -1.943 1.456 2.316 + 1443TIP3 H249615 -1.884 1.535 2.427 + 1443TIP3 OH249616 -1.423 1.422 2.728 + 1443TIP3 H149617 -1.372 1.372 2.795 + 1443TIP3 H249618 -1.515 1.392 2.743 + 1443TIP3 OH249619 -1.060 1.788 2.820 + 1443TIP3 H149620 -1.140 1.760 2.868 + 1443TIP3 H249621 -1.093 1.864 2.768 + 1443TIP3 OH249622 -1.021 2.293 1.406 + 1443TIP3 H149623 -1.029 2.254 1.318 + 1443TIP3 H249624 -0.927 2.312 1.413 + 1443TIP3 OH249625 -1.442 1.669 1.441 + 1443TIP3 H149626 -1.491 1.669 1.524 + 1443TIP3 H249627 -1.484 1.594 1.395 + 1444TIP3 OH249628 -1.876 1.941 2.507 + 1444TIP3 H149629 -1.932 1.954 2.586 + 1444TIP3 H249630 -1.867 2.032 2.473 + 1444TIP3 OH249631 -1.882 1.949 1.997 + 1444TIP3 H149632 -1.977 1.938 1.979 + 1444TIP3 H249633 -1.845 1.931 1.908 + 1444TIP3 OH249634 -1.331 2.032 1.862 + 1444TIP3 H149635 -1.362 2.119 1.832 + 1444TIP3 H249636 -1.264 2.012 1.795 + 1444TIP3 OH249637 -1.402 2.026 3.011 + 1444TIP3 H149638 -1.453 1.951 3.046 + 1444TIP3 H249639 -1.314 2.012 3.050 + 1444TIP3 OH249640 -1.239 1.949 2.140 + 1444TIP3 H149641 -1.266 2.006 2.065 + 1444TIP3 H249642 -1.215 1.867 2.091 + 1444TIP3 OH249643 -2.145 1.959 2.694 + 1444TIP3 H149644 -2.112 1.988 2.780 + 1444TIP3 H249645 -2.176 1.869 2.714 + 1444TIP3 OH249646 -1.787 1.724 1.342 + 1444TIP3 H149647 -1.819 1.684 1.426 + 1444TIP3 H249648 -1.869 1.738 1.294 + 1444TIP3 OH249649 -2.458 1.705 2.058 + 1444TIP3 H149650 -2.396 1.702 2.132 + 1444TIP3 H249651 -2.408 1.666 1.984 + 1444TIP3 OH249652 -2.298 1.749 1.627 + 1444TIP3 H149653 -2.242 1.796 1.561 + 1444TIP3 H249654 -2.367 1.814 1.644 + 1444TIP3 OH249655 -1.325 2.114 2.600 + 1444TIP3 H149656 -1.282 2.043 2.547 + 1444TIP3 H249657 -1.357 2.064 2.676 + 1445TIP3 OH249658 -1.605 1.706 2.097 + 1445TIP3 H149659 -1.699 1.701 2.118 + 1445TIP3 H249660 -1.564 1.689 2.183 + 1445TIP3 OH249661 -2.149 1.830 1.968 + 1445TIP3 H149662 -2.230 1.856 1.920 + 1445TIP3 H249663 -2.119 1.751 1.919 + 1445TIP3 OH249664 -1.785 1.871 1.738 + 1445TIP3 H149665 -1.687 1.873 1.739 + 1445TIP3 H249666 -1.808 1.926 1.662 + 1445TIP3 OH249667 -1.163 1.619 2.404 + 1445TIP3 H149668 -1.227 1.623 2.478 + 1445TIP3 H249669 -1.221 1.587 2.332 + 1445TIP3 OH249670 -1.911 1.991 1.493 + 1445TIP3 H149671 -1.982 1.962 1.433 + 1445TIP3 H249672 -1.836 1.984 1.433 + 1445TIP3 OH249673 -0.868 3.205 3.067 + 1445TIP3 H149674 -0.838 3.243 2.982 + 1445TIP3 H249675 -0.795 3.231 3.127 + 1445TIP3 OH249676 -2.074 2.464 3.010 + 1445TIP3 H149677 -2.007 2.472 3.081 + 1445TIP3 H249678 -2.155 2.458 3.065 + 1445TIP3 OH249679 -1.504 1.961 2.282 + 1445TIP3 H149680 -1.429 1.923 2.233 + 1445TIP3 H249681 -1.514 1.898 2.356 + 1445TIP3 OH249682 -1.975 1.602 1.895 + 1445TIP3 H149683 -2.026 1.521 1.912 + 1445TIP3 H249684 -1.892 1.566 1.861 + 1445TIP3 OH249685 -1.604 1.804 2.511 + 1445TIP3 H149686 -1.680 1.865 2.504 + 1445TIP3 H249687 -1.558 1.836 2.591 + 1446TIP3 OH249688 -1.587 2.454 1.670 + 1446TIP3 H149689 -1.648 2.380 1.659 + 1446TIP3 H249690 -1.554 2.445 1.760 + 1446TIP3 OH249691 -0.870 2.364 2.572 + 1446TIP3 H149692 -0.820 2.418 2.507 + 1446TIP3 H249693 -0.955 2.351 2.525 + 1446TIP3 OH249694 -1.162 1.718 1.437 + 1446TIP3 H149695 -1.259 1.710 1.429 + 1446TIP3 H249696 -1.151 1.788 1.503 + 1446TIP3 OH249697 -1.427 2.448 2.829 + 1446TIP3 H149698 -1.459 2.417 2.915 + 1446TIP3 H249699 -1.459 2.540 2.828 + 1446TIP3 OH249700 -1.115 1.889 1.676 + 1446TIP3 H149701 -1.027 1.888 1.718 + 1446TIP3 H249702 -1.120 1.982 1.643 + 1446TIP3 OH249703 -2.079 2.386 2.277 + 1446TIP3 H149704 -2.023 2.376 2.198 + 1446TIP3 H249705 -2.066 2.300 2.321 + 1446TIP3 OH249706 -2.353 2.215 2.805 + 1446TIP3 H149707 -2.336 2.173 2.891 + 1446TIP3 H249708 -2.413 2.152 2.762 + 1446TIP3 OH249709 -1.654 2.165 3.003 + 1446TIP3 H149710 -1.690 2.140 2.916 + 1446TIP3 H249711 -1.562 2.137 2.994 + 1446TIP3 OH249712 -1.201 2.709 2.775 + 1446TIP3 H149713 -1.297 2.715 2.768 + 1446TIP3 H249714 -1.186 2.732 2.868 + 1446TIP3 OH249715 -0.649 1.913 1.653 + 1446TIP3 H149716 -0.702 1.893 1.574 + 1446TIP3 H249717 -0.639 2.009 1.641 + 1447TIP3 OH249718 -0.604 2.514 2.933 + 1447TIP3 H149719 -0.697 2.535 2.912 + 1447TIP3 H249720 -0.569 2.497 2.843 + 1447TIP3 OH249721 -0.824 2.775 1.665 + 1447TIP3 H149722 -0.858 2.703 1.719 + 1447TIP3 H249723 -0.776 2.728 1.595 + 1447TIP3 OH249724 -1.104 2.303 2.406 + 1447TIP3 H149725 -1.196 2.290 2.376 + 1447TIP3 H249726 -1.058 2.235 2.353 + 1447TIP3 OH249727 -1.847 2.715 2.012 + 1447TIP3 H149728 -1.793 2.794 1.992 + 1447TIP3 H249729 -1.932 2.739 1.975 + 1447TIP3 OH249730 -2.239 2.193 1.469 + 1447TIP3 H149731 -2.181 2.262 1.505 + 1447TIP3 H249732 -2.327 2.226 1.494 + 1447TIP3 OH249733 -1.659 2.477 1.973 + 1447TIP3 H149734 -1.676 2.572 1.973 + 1447TIP3 H249735 -1.743 2.441 2.002 + 1447TIP3 OH249736 -1.641 2.911 2.603 + 1447TIP3 H149737 -1.585 2.984 2.572 + 1447TIP3 H249738 -1.579 2.859 2.656 + 1447TIP3 OH249739 -1.798 3.005 1.926 + 1447TIP3 H149740 -1.893 3.023 1.932 + 1447TIP3 H249741 -1.760 3.092 1.949 + 1447TIP3 OH249742 -1.298 2.485 2.559 + 1447TIP3 H149743 -1.327 2.455 2.647 + 1447TIP3 H249744 -1.226 2.422 2.539 + 1447TIP3 OH249745 -1.069 2.600 1.490 + 1447TIP3 H149746 -1.039 2.561 1.574 + 1447TIP3 H249747 -1.164 2.589 1.509 + 1448TIP3 OH249748 -1.007 2.943 2.800 + 1448TIP3 H149749 -1.082 2.896 2.758 + 1448TIP3 H249750 -0.997 3.021 2.742 + 1448TIP3 OH249751 -0.609 3.042 1.503 + 1448TIP3 H149752 -0.539 3.106 1.482 + 1448TIP3 H249753 -0.686 3.102 1.505 + 1448TIP3 OH249754 -2.220 1.678 2.765 + 1448TIP3 H149755 -2.312 1.704 2.742 + 1448TIP3 H249756 -2.235 1.592 2.808 + 1448TIP3 OH249757 -2.247 2.854 2.607 + 1448TIP3 H149758 -2.214 2.764 2.621 + 1448TIP3 H249759 -2.222 2.895 2.690 + 1448TIP3 OH249760 -1.650 2.710 1.302 + 1448TIP3 H149761 -1.612 2.636 1.253 + 1448TIP3 H249762 -1.694 2.666 1.377 + 1448TIP3 OH249763 -1.773 2.658 1.593 + 1448TIP3 H149764 -1.708 2.605 1.645 + 1448TIP3 H249765 -1.750 2.749 1.619 + 1448TIP3 OH249766 -2.091 2.415 1.615 + 1448TIP3 H149767 -2.161 2.455 1.670 + 1448TIP3 H249768 -2.039 2.494 1.590 + 1448TIP3 OH249769 -1.308 1.669 2.633 + 1448TIP3 H149770 -1.256 1.678 2.714 + 1448TIP3 H249771 -1.372 1.600 2.659 + 1448TIP3 OH249772 -1.259 1.609 1.732 + 1448TIP3 H149773 -1.245 1.669 1.657 + 1448TIP3 H249774 -1.218 1.660 1.804 + 1448TIP3 OH249775 -1.471 2.844 1.648 + 1448TIP3 H149776 -1.561 2.879 1.651 + 1448TIP3 H249777 -1.438 2.870 1.561 + 1449TIP3 OH249778 -1.511 1.807 1.842 + 1449TIP3 H149779 -1.442 1.876 1.852 + 1449TIP3 H249780 -1.539 1.793 1.934 + 1449TIP3 OH249781 -1.484 1.895 2.757 + 1449TIP3 H149782 -1.480 1.950 2.837 + 1449TIP3 H249783 -1.426 1.822 2.779 + 1449TIP3 OH249784 -1.456 1.494 1.935 + 1449TIP3 H149785 -1.479 1.569 1.992 + 1449TIP3 H249786 -1.386 1.532 1.879 + 1449TIP3 OH249787 -1.762 2.937 1.637 + 1449TIP3 H149788 -1.764 3.020 1.587 + 1449TIP3 H249789 -1.768 2.968 1.729 + 1449TIP3 OH249790 -1.881 1.614 1.581 + 1449TIP3 H149791 -1.887 1.687 1.644 + 1449TIP3 H249792 -1.801 1.568 1.614 + 1449TIP3 OH249793 -1.004 2.082 2.253 + 1449TIP3 H149794 -1.081 2.039 2.213 + 1449TIP3 H249795 -0.956 2.007 2.292 + 1449TIP3 OH249796 -2.042 2.695 1.492 + 1449TIP3 H149797 -1.970 2.744 1.535 + 1449TIP3 H249798 -1.989 2.642 1.430 + 1449TIP3 OH249799 -2.226 1.916 1.408 + 1449TIP3 H149800 -2.217 2.011 1.430 + 1449TIP3 H249801 -2.312 1.913 1.364 + 1449TIP3 OH249802 -0.902 2.972 2.393 + 1449TIP3 H149803 -0.920 3.050 2.337 + 1449TIP3 H249804 -0.808 2.985 2.411 + 1449TIP3 OH249805 -2.142 1.419 2.285 + 1449TIP3 H149806 -2.155 1.415 2.188 + 1449TIP3 H249807 -2.176 1.334 2.314 + 1450TIP3 OH249808 -2.253 2.767 1.915 + 1450TIP3 H149809 -2.331 2.822 1.933 + 1450TIP3 H249810 -2.210 2.817 1.844 + 1450TIP3 OH249811 -2.312 3.059 3.028 + 1450TIP3 H149812 -2.253 3.031 3.101 + 1450TIP3 H249813 -2.350 2.973 3.000 + 1450TIP3 OH249814 -1.839 2.966 3.208 + 1450TIP3 H149815 -1.772 2.898 3.227 + 1450TIP3 H249816 -1.865 2.941 3.118 + 1450TIP3 OH249817 -1.433 2.883 1.355 + 1450TIP3 H149818 -1.508 2.822 1.343 + 1450TIP3 H249819 -1.361 2.837 1.308 + 1450TIP3 OH249820 -1.196 2.796 3.068 + 1450TIP3 H149821 -1.234 2.712 3.102 + 1450TIP3 H249822 -1.124 2.813 3.132 + 1450TIP3 OH249823 -0.984 2.867 1.363 + 1450TIP3 H149824 -0.965 2.795 1.424 + 1450TIP3 H249825 -0.899 2.877 1.316 + 1450TIP3 OH249826 -2.314 2.425 3.139 + 1450TIP3 H149827 -2.306 2.332 3.111 + 1450TIP3 H249828 -2.393 2.452 3.087 + 1450TIP3 OH249829 -1.886 2.464 1.337 + 1450TIP3 H149830 -1.864 2.404 1.412 + 1450TIP3 H249831 -1.821 2.440 1.271 + 1450TIP3 OH249832 -1.653 2.441 3.074 + 1450TIP3 H149833 -1.683 2.474 2.988 + 1450TIP3 H249834 -1.646 2.345 3.059 + 1450TIP3 OH249835 -1.386 2.556 1.320 + 1450TIP3 H149836 -1.390 2.580 1.414 + 1450TIP3 H249837 -1.367 2.462 1.325 + 1451TIP3 OH249838 -1.115 2.404 2.816 + 1451TIP3 H149839 -1.039 2.458 2.791 + 1451TIP3 H249840 -1.187 2.469 2.811 + 1451TIP3 OH249841 -2.228 2.141 3.056 + 1451TIP3 H149842 -2.161 2.072 3.057 + 1451TIP3 H249843 -2.236 2.157 3.152 + 1451TIP3 OH249844 -1.783 2.268 1.554 + 1451TIP3 H149845 -1.837 2.224 1.622 + 1451TIP3 H249846 -1.741 2.193 1.510 + 1451TIP3 OH249847 -1.865 2.047 2.798 + 1451TIP3 H149848 -1.917 2.126 2.822 + 1451TIP3 H249849 -1.799 2.085 2.737 + 1451TIP3 OH249850 -1.333 2.320 3.158 + 1451TIP3 H149851 -1.244 2.301 3.126 + 1451TIP3 H249852 -1.360 2.235 3.195 + 1451TIP3 OH249853 -0.736 2.316 1.319 + 1451TIP3 H149854 -0.787 2.296 1.240 + 1451TIP3 H249855 -0.742 2.414 1.319 + 1451TIP3 OH249856 -1.802 1.780 2.914 + 1451TIP3 H149857 -1.798 1.713 2.844 + 1451TIP3 H249858 -1.826 1.860 2.864 + 1451TIP3 OH249859 -1.771 1.622 2.659 + 1451TIP3 H149860 -1.719 1.678 2.598 + 1451TIP3 H249861 -1.862 1.628 2.625 + 1451TIP3 OH249862 -1.615 2.169 2.700 + 1451TIP3 H149863 -1.531 2.162 2.652 + 1451TIP3 H249864 -1.647 2.256 2.670 + 1451TIP3 OH249865 -1.158 1.962 3.174 + 1451TIP3 H149866 -1.139 1.870 3.198 + 1451TIP3 H249867 -1.069 2.002 3.179 + 1452TIP3 OH249868 -1.057 2.235 3.020 + 1452TIP3 H149869 -1.095 2.297 2.955 + 1452TIP3 H249870 -0.965 2.231 2.988 + 1452TIP3 OH249871 -1.979 1.965 3.092 + 1452TIP3 H149872 -2.038 1.888 3.099 + 1452TIP3 H249873 -1.902 1.926 3.048 + 1452TIP3 OH249874 -1.699 1.355 2.694 + 1452TIP3 H149875 -1.714 1.451 2.679 + 1452TIP3 H249876 -1.771 1.317 2.641 + 1452TIP3 OH249877 -1.569 1.812 3.073 + 1452TIP3 H149878 -1.605 1.792 3.161 + 1452TIP3 H249879 -1.649 1.795 3.019 + 1452TIP3 OH249880 -1.313 1.716 2.951 + 1452TIP3 H149881 -1.401 1.728 2.992 + 1452TIP3 H249882 -1.269 1.659 3.017 + 1452TIP3 OH249883 -1.132 1.571 3.133 + 1452TIP3 H149884 -1.148 1.475 3.148 + 1452TIP3 H249885 -1.152 1.611 3.219 + 1452TIP3 OH249886 -2.115 1.707 3.079 + 1452TIP3 H149887 -2.127 1.637 3.012 + 1452TIP3 H249888 -2.139 1.660 3.161 + 1452TIP3 OH249889 -1.716 1.306 2.977 + 1452TIP3 H149890 -1.656 1.230 2.983 + 1452TIP3 H249891 -1.718 1.322 2.881 + 1452TIP3 OH249892 -1.621 1.492 3.161 + 1452TIP3 H149893 -1.656 1.434 3.091 + 1452TIP3 H249894 -1.689 1.562 3.166 + 1452TIP3 OH249895 -1.714 3.193 1.507 + 1452TIP3 H149896 -1.620 3.204 1.523 + 1452TIP3 H249897 -1.724 3.245 1.426 + 1453TIP3 OH249898 -2.322 2.636 1.467 + 1453TIP3 H149899 -2.226 2.654 1.476 + 1453TIP3 H249900 -2.321 2.560 1.406 + 1453TIP3 OH249901 -2.425 3.157 1.942 + 1453TIP3 H149902 -2.496 3.118 1.888 + 1453TIP3 H249903 -2.411 3.088 2.010 + 1453TIP3 OH249904 -2.388 2.959 2.138 + 1453TIP3 H149905 -2.412 2.870 2.169 + 1453TIP3 H249906 -2.347 2.993 2.219 + 1453TIP3 OH249907 -0.630 3.088 2.438 + 1453TIP3 H149908 -0.612 3.081 2.533 + 1453TIP3 H249909 -0.544 3.113 2.403 + 1453TIP3 OH249910 -0.641 3.030 2.727 + 1453TIP3 H149911 -0.692 2.955 2.690 + 1453TIP3 H249912 -0.584 2.983 2.789 + 1453TIP3 OH249913 -0.840 2.569 3.157 + 1453TIP3 H149914 -0.929 2.579 3.195 + 1453TIP3 H249915 -0.795 2.650 3.185 + 1453TIP3 OH249916 -0.716 2.466 1.707 + 1453TIP3 H149917 -0.633 2.494 1.748 + 1453TIP3 H249918 -0.757 2.415 1.779 + 1453TIP3 OH249919 -0.653 2.249 1.923 + 1453TIP3 H149920 -0.731 2.205 1.961 + 1453TIP3 H249921 -0.593 2.262 1.998 + 1453TIP3 OH249922 -0.679 2.508 2.427 + 1453TIP3 H149923 -0.622 2.458 2.366 + 1453TIP3 H249924 -0.671 2.599 2.392 + 1453TIP3 OH249925 -0.810 2.800 2.649 + 1453TIP3 H149926 -0.885 2.839 2.697 + 1453TIP3 H249927 -0.855 2.764 2.569 + 1454TIP3 OH249928 -0.627 2.206 1.588 + 1454TIP3 H149929 -0.682 2.230 1.512 + 1454TIP3 H249930 -0.647 2.278 1.650 + 1454TIP3 OH249931 -0.781 1.957 1.399 + 1454TIP3 H149932 -0.791 2.010 1.319 + 1454TIP3 H249933 -0.827 1.875 1.373 + 1454TIP3 OH249934 -0.888 2.096 1.978 + 1454TIP3 H149935 -0.893 2.001 1.963 + 1454TIP3 H249936 -0.929 2.109 2.065 + 1454TIP3 OH249937 -2.378 2.298 2.379 + 1454TIP3 H149938 -2.353 2.299 2.285 + 1454TIP3 H249939 -2.292 2.273 2.418 + 1454TIP3 OH249940 -0.788 2.254 2.941 + 1454TIP3 H149941 -0.709 2.198 2.942 + 1454TIP3 H249942 -0.752 2.336 2.904 + 1454TIP3 OH249943 -0.625 2.021 3.056 + 1454TIP3 H149944 -0.706 1.991 3.009 + 1454TIP3 H249945 -0.552 1.978 3.010 + 1454TIP3 OH249946 -0.871 1.695 1.331 + 1454TIP3 H149947 -0.818 1.642 1.393 + 1454TIP3 H249948 -0.962 1.662 1.344 + 1454TIP3 OH249949 -0.872 1.828 1.833 + 1454TIP3 H149950 -0.847 1.733 1.838 + 1454TIP3 H249951 -0.794 1.863 1.787 + 1454TIP3 OH249952 -0.851 1.876 2.372 + 1454TIP3 H149953 -0.756 1.895 2.365 + 1454TIP3 H249954 -0.864 1.884 2.468 + 1454TIP3 OH249955 -0.805 1.924 2.669 + 1454TIP3 H149956 -0.892 1.959 2.693 + 1454TIP3 H249957 -0.757 2.005 2.642 + 1455TIP3 OH249958 -2.386 1.827 3.009 + 1455TIP3 H149959 -2.293 1.805 3.024 + 1455TIP3 H249960 -2.430 1.742 3.026 + 1455TIP3 OH249961 -0.600 1.403 3.125 + 1455TIP3 H149962 -0.555 1.317 3.117 + 1455TIP3 H249963 -0.529 1.462 3.096 + 1455TIP3 OH249964 -0.826 1.552 1.824 + 1455TIP3 H149965 -0.817 1.512 1.912 + 1455TIP3 H249966 -0.898 1.498 1.785 + 1455TIP3 OH249967 -2.309 1.661 2.299 + 1455TIP3 H149968 -2.262 1.576 2.303 + 1455TIP3 H249969 -2.239 1.722 2.332 + 1455TIP3 OH249970 -2.455 1.930 2.401 + 1455TIP3 H149971 -2.395 1.924 2.324 + 1455TIP3 H249972 -2.416 2.004 2.448 + 1455TIP3 OH249973 -0.626 1.580 1.482 + 1455TIP3 H149974 -0.595 1.507 1.428 + 1455TIP3 H249975 -0.544 1.631 1.492 + 1455TIP3 OH249976 -2.404 1.565 1.809 + 1455TIP3 H149977 -2.499 1.568 1.786 + 1455TIP3 H249978 -2.363 1.624 1.742 + 1455TIP3 OH249979 -0.940 3.101 2.016 + 1455TIP3 H149980 -0.897 3.066 1.936 + 1455TIP3 H249981 -0.865 3.123 2.072 + 1455TIP3 OH249982 -2.400 1.450 2.621 + 1455TIP3 H149983 -2.470 1.426 2.684 + 1455TIP3 H249984 -2.450 1.503 2.557 + 1455TIP3 OH249985 -2.201 2.766 3.090 + 1455TIP3 H149986 -2.273 2.757 3.026 + 1455TIP3 H249987 -2.246 2.752 3.175 + 1456TIP3 OH249988 -1.918 2.859 2.658 + 1456TIP3 H149989 -1.947 2.945 2.621 + 1456TIP3 H249990 -1.822 2.867 2.640 + 1456TIP3 OH249991 -1.468 2.991 2.959 + 1456TIP3 H149992 -1.452 2.971 3.052 + 1456TIP3 H249993 -1.384 3.034 2.933 + 1456TIP3 OH249994 -1.236 3.136 2.889 + 1456TIP3 H149995 -1.168 3.072 2.864 + 1456TIP3 H249996 -1.204 3.166 2.976 + 1456TIP3 OH249997 -0.766 1.436 2.814 + 1456TIP3 H149998 -0.840 1.440 2.751 + 1456TIP3 H249999 -0.731 1.346 2.793 + 1456TIP3 OH250000 -2.181 3.154 2.690 + 1456TIP3 H150001 -2.240 3.218 2.647 + 1456TIP3 H250002 -2.213 3.159 2.781 + 1456TIP3 OH250003 -1.931 3.132 2.547 + 1456TIP3 H150004 -2.016 3.151 2.590 + 1456TIP3 H250005 -1.926 3.200 2.478 + 1456TIP3 OH250006 -1.457 3.130 2.502 + 1456TIP3 H150007 -1.493 3.173 2.422 + 1456TIP3 H250008 -1.448 3.206 2.562 + 1456TIP3 OH250009 -1.224 3.005 2.599 + 1456TIP3 H150010 -1.307 3.036 2.559 + 1456TIP3 H250011 -1.166 3.082 2.588 + 1456TIP3 OH250012 -0.967 3.177 2.613 + 1456TIP3 H150013 -0.975 3.270 2.585 + 1456TIP3 H250014 -0.941 3.134 2.530 + 1456TIP3 OH250015 -2.224 3.032 2.383 + 1456TIP3 H150016 -2.223 2.985 2.470 + 1456TIP3 H250017 -2.145 2.990 2.341 + 1457TIP3 OH250018 -2.021 2.911 2.231 + 1457TIP3 H150019 -2.033 2.816 2.253 + 1457TIP3 H250020 -1.928 2.925 2.258 + 1457TIP3 OH250021 -1.747 2.956 2.318 + 1457TIP3 H150022 -1.722 2.866 2.292 + 1457TIP3 H250023 -1.737 2.950 2.415 + 1457TIP3 OH250024 -1.407 1.543 2.250 + 1457TIP3 H150025 -1.479 1.477 2.259 + 1457TIP3 H250026 -1.350 1.502 2.183 + 1457TIP3 OH250027 -0.916 1.348 2.294 + 1457TIP3 H150028 -0.839 1.390 2.250 + 1457TIP3 H250029 -0.990 1.378 2.238 + 1457TIP3 OH250030 -0.709 1.456 2.085 + 1457TIP3 H150031 -0.643 1.408 2.031 + 1457TIP3 H250032 -0.674 1.547 2.084 + 1457TIP3 OH250033 -2.171 1.406 2.005 + 1457TIP3 H150034 -2.256 1.391 1.960 + 1457TIP3 H250035 -2.125 1.322 1.986 + 1457TIP3 OH250036 -2.295 1.365 1.595 + 1457TIP3 H150037 -2.245 1.429 1.540 + 1457TIP3 H250038 -2.335 1.422 1.662 + 1457TIP3 OH250039 -1.734 1.400 1.983 + 1457TIP3 H150040 -1.639 1.417 1.971 + 1457TIP3 H250041 -1.737 1.364 2.073 + 1457TIP3 OH250042 -1.164 1.399 2.135 + 1457TIP3 H150043 -1.147 1.394 2.040 + 1457TIP3 H250044 -1.208 1.314 2.153 + 1457TIP3 OH250045 -1.050 1.407 1.719 + 1457TIP3 H150046 -1.131 1.457 1.699 + 1457TIP3 H250047 -1.085 1.316 1.732 + 1458TIP3 OH250048 -2.283 2.961 1.710 + 1458TIP3 H150049 -2.340 2.949 1.633 + 1458TIP3 H250050 -2.276 3.057 1.713 + 1458TIP3 OH250051 -2.124 1.548 1.432 + 1458TIP3 H150052 -2.065 1.491 1.380 + 1458TIP3 H250053 -2.062 1.582 1.500 + 1458TIP3 OH250054 -1.620 1.559 1.695 + 1458TIP3 H150055 -1.578 1.502 1.761 + 1458TIP3 H250056 -1.591 1.646 1.726 + 1458TIP3 OH250057 -1.409 3.141 1.519 + 1458TIP3 H150058 -1.312 3.141 1.515 + 1458TIP3 H250059 -1.429 3.073 1.452 + 1458TIP3 OH250060 -0.758 3.046 1.778 + 1458TIP3 H150061 -0.780 2.959 1.737 + 1458TIP3 H250062 -0.764 3.105 1.701 + 1458TIP3 OH250063 -2.195 1.438 2.953 + 1458TIP3 H150064 -2.236 1.360 2.993 + 1458TIP3 H250065 -2.104 1.429 2.985 + 1458TIP3 OH250066 -1.957 1.378 3.130 + 1458TIP3 H150067 -1.875 1.340 3.090 + 1458TIP3 H250068 -1.993 1.299 3.174 + 1458TIP3 OH250069 -2.138 3.048 1.388 + 1458TIP3 H150070 -2.151 3.083 1.477 + 1458TIP3 H250071 -2.054 2.999 1.396 + 1458TIP3 OH250072 -1.148 1.289 3.145 + 1458TIP3 H150073 -1.146 1.248 3.234 + 1458TIP3 H250074 -1.053 1.285 3.121 + 1458TIP3 OH250075 -0.809 2.922 3.016 + 1458TIP3 H150076 -0.882 2.903 2.954 + 1458TIP3 H250077 -0.827 3.016 3.036 + 1459TIP3 OH250078 0.611 2.290 2.030 + 1459TIP3 H150079 0.610 2.387 2.039 + 1459TIP3 H250080 0.536 2.276 1.972 + 1459TIP3 OH250081 0.494 2.235 2.338 + 1459TIP3 H150082 0.495 2.178 2.416 + 1459TIP3 H250083 0.470 2.173 2.268 + 1459TIP3 OH250084 -0.258 2.194 2.506 + 1459TIP3 H150085 -0.256 2.119 2.567 + 1459TIP3 H250086 -0.183 2.247 2.537 + 1459TIP3 OH250087 0.864 2.510 2.169 + 1459TIP3 H150088 0.827 2.437 2.220 + 1459TIP3 H250089 0.893 2.569 2.239 + 1459TIP3 OH250090 -0.191 2.657 2.354 + 1459TIP3 H150091 -0.214 2.566 2.328 + 1459TIP3 H250092 -0.098 2.644 2.376 + 1459TIP3 OH250093 -0.494 1.999 1.896 + 1459TIP3 H150094 -0.536 2.087 1.895 + 1459TIP3 H250095 -0.559 1.946 1.849 + 1459TIP3 OH250096 -0.410 2.245 2.084 + 1459TIP3 H150097 -0.397 2.158 2.126 + 1459TIP3 H250098 -0.331 2.252 2.029 + 1459TIP3 OH250099 0.572 3.045 2.226 + 1459TIP3 H150100 0.629 2.974 2.192 + 1459TIP3 H250101 0.543 3.009 2.311 + 1459TIP3 OH250102 0.345 2.486 2.394 + 1459TIP3 H150103 0.376 2.413 2.337 + 1459TIP3 H250104 0.426 2.500 2.445 + 1459TIP3 OH250105 1.211 1.638 2.457 + 1459TIP3 H150106 1.237 1.699 2.528 + 1459TIP3 H250107 1.273 1.665 2.387 + 1460TIP3 OH250108 0.675 1.919 2.444 + 1460TIP3 H150109 0.688 1.823 2.451 + 1460TIP3 H250110 0.666 1.930 2.348 + 1460TIP3 OH250111 -0.032 1.720 2.153 + 1460TIP3 H150112 -0.014 1.804 2.107 + 1460TIP3 H250113 -0.063 1.666 2.078 + 1460TIP3 OH250114 0.757 1.737 1.984 + 1460TIP3 H150115 0.815 1.694 2.051 + 1460TIP3 H250116 0.823 1.780 1.928 + 1460TIP3 OH250117 -0.361 1.991 2.204 + 1460TIP3 H150118 -0.294 1.945 2.257 + 1460TIP3 H250119 -0.352 1.946 2.118 + 1460TIP3 OH250120 0.178 2.131 2.150 + 1460TIP3 H150121 0.250 2.077 2.188 + 1460TIP3 H250122 0.129 2.065 2.098 + 1460TIP3 OH250123 1.286 1.776 2.706 + 1460TIP3 H150124 1.226 1.846 2.677 + 1460TIP3 H250125 1.261 1.770 2.800 + 1460TIP3 OH250126 -0.156 1.595 2.571 + 1460TIP3 H150127 -0.188 1.645 2.495 + 1460TIP3 H250128 -0.214 1.626 2.642 + 1460TIP3 OH250129 0.603 2.577 1.907 + 1460TIP3 H150130 0.570 2.550 1.821 + 1460TIP3 H250131 0.554 2.659 1.925 + 1460TIP3 OH250132 0.146 2.388 2.581 + 1460TIP3 H150133 0.072 2.448 2.605 + 1460TIP3 H250134 0.208 2.448 2.536 + 1460TIP3 OH250135 0.939 1.662 2.187 + 1460TIP3 H150136 0.901 1.600 2.251 + 1460TIP3 H250137 0.993 1.720 2.244 + 1461TIP3 OH250138 -0.188 1.801 2.364 + 1461TIP3 H150139 -0.123 1.860 2.408 + 1461TIP3 H250140 -0.132 1.766 2.291 + 1461TIP3 OH250141 -0.057 2.574 2.652 + 1461TIP3 H150142 -0.060 2.667 2.622 + 1461TIP3 H250143 -0.143 2.568 2.697 + 1461TIP3 OH250144 -0.431 2.542 1.741 + 1461TIP3 H150145 -0.454 2.590 1.660 + 1461TIP3 H250146 -0.417 2.612 1.807 + 1461TIP3 OH250147 0.920 2.690 2.420 + 1461TIP3 H150148 0.823 2.701 2.421 + 1461TIP3 H250149 0.948 2.775 2.381 + 1461TIP3 OH250150 0.953 1.580 2.573 + 1461TIP3 H150151 0.875 1.615 2.525 + 1461TIP3 H250152 1.025 1.595 2.509 + 1461TIP3 OH250153 0.265 1.350 2.274 + 1461TIP3 H150154 0.246 1.254 2.271 + 1461TIP3 H250155 0.184 1.385 2.314 + 1461TIP3 OH250156 0.751 2.883 2.077 + 1461TIP3 H150157 0.798 2.803 2.046 + 1461TIP3 H250158 0.818 2.952 2.062 + 1461TIP3 OH250159 0.895 2.670 1.937 + 1461TIP3 H150160 0.844 2.623 1.870 + 1461TIP3 H250161 0.890 2.606 2.011 + 1461TIP3 OH250162 1.049 2.553 2.786 + 1461TIP3 H150163 1.039 2.486 2.715 + 1461TIP3 H250164 1.064 2.635 2.735 + 1461TIP3 OH250165 0.477 2.244 1.757 + 1461TIP3 H150166 0.410 2.301 1.714 + 1461TIP3 H250167 0.548 2.245 1.690 + 1462TIP3 OH250168 0.503 2.062 1.463 + 1462TIP3 H150169 0.575 2.092 1.521 + 1462TIP3 H250170 0.552 2.004 1.403 + 1462TIP3 OH250171 1.225 2.169 2.580 + 1462TIP3 H150172 1.154 2.235 2.588 + 1462TIP3 H250173 1.274 2.203 2.503 + 1462TIP3 OH250174 0.828 2.243 1.864 + 1462TIP3 H150175 0.759 2.263 1.931 + 1462TIP3 H250176 0.888 2.186 1.915 + 1462TIP3 OH250177 0.811 2.096 2.748 + 1462TIP3 H150178 0.816 2.178 2.799 + 1462TIP3 H250179 0.746 2.123 2.681 + 1462TIP3 OH250180 -0.014 2.319 2.041 + 1462TIP3 H150181 -0.045 2.276 1.959 + 1462TIP3 H250182 0.051 2.255 2.074 + 1462TIP3 OH250183 0.124 2.661 2.314 + 1462TIP3 H150184 0.112 2.620 2.227 + 1462TIP3 H250185 0.203 2.614 2.348 + 1462TIP3 OH250186 0.044 2.201 2.391 + 1462TIP3 H150187 0.101 2.201 2.311 + 1462TIP3 H250188 0.087 2.266 2.448 + 1462TIP3 OH250189 0.638 2.753 2.448 + 1462TIP3 H150190 0.643 2.818 2.520 + 1462TIP3 H250191 0.617 2.670 2.494 + 1462TIP3 OH250192 0.130 2.633 2.872 + 1462TIP3 H150193 0.078 2.698 2.922 + 1462TIP3 H250194 0.066 2.605 2.804 + 1462TIP3 OH250195 0.723 2.188 1.608 + 1462TIP3 H150196 0.772 2.215 1.689 + 1462TIP3 H250197 0.772 2.239 1.538 + 1463TIP3 OH250198 -0.178 2.277 2.784 + 1463TIP3 H150199 -0.172 2.331 2.865 + 1463TIP3 H250200 -0.273 2.261 2.777 + 1463TIP3 OH250201 0.468 2.847 1.965 + 1463TIP3 H150202 0.516 2.875 2.044 + 1463TIP3 H250203 0.419 2.926 1.939 + 1463TIP3 OH250204 -0.061 2.853 2.956 + 1463TIP3 H150205 -0.071 2.854 2.859 + 1463TIP3 H250206 -0.149 2.823 2.987 + 1463TIP3 OH250207 1.086 1.341 1.559 + 1463TIP3 H150208 0.997 1.344 1.597 + 1463TIP3 H250209 1.116 1.432 1.568 + 1463TIP3 OH250210 -0.124 2.196 1.798 + 1463TIP3 H150211 -0.142 2.270 1.738 + 1463TIP3 H250212 -0.185 2.128 1.766 + 1463TIP3 OH250213 1.204 2.775 1.412 + 1463TIP3 H150214 1.220 2.868 1.437 + 1463TIP3 H250215 1.291 2.734 1.431 + 1463TIP3 OH250216 -0.515 2.463 2.667 + 1463TIP3 H150217 -0.560 2.464 2.580 + 1463TIP3 H250218 -0.502 2.367 2.682 + 1463TIP3 OH250219 -0.509 2.757 2.359 + 1463TIP3 H150220 -0.418 2.723 2.363 + 1463TIP3 H250221 -0.512 2.813 2.438 + 1463TIP3 OH250222 1.329 2.813 2.937 + 1463TIP3 H150223 1.319 2.718 2.919 + 1463TIP3 H250224 1.238 2.837 2.965 + 1463TIP3 OH250225 0.393 2.738 2.816 + 1463TIP3 H150226 0.401 2.820 2.870 + 1463TIP3 H250227 0.303 2.707 2.840 + 1464TIP3 OH250228 0.419 3.120 1.816 + 1464TIP3 H150229 0.422 3.126 1.719 + 1464TIP3 H250230 0.430 3.212 1.843 + 1464TIP3 OH250231 -0.199 3.034 1.978 + 1464TIP3 H150232 -0.183 2.987 2.062 + 1464TIP3 H250233 -0.279 2.990 1.946 + 1464TIP3 OH250234 0.753 3.061 1.533 + 1464TIP3 H150235 0.810 2.996 1.488 + 1464TIP3 H250236 0.747 3.023 1.623 + 1464TIP3 OH250237 0.691 3.005 1.814 + 1464TIP3 H150238 0.595 3.014 1.827 + 1464TIP3 H250239 0.709 2.931 1.875 + 1464TIP3 OH250240 1.007 1.952 2.978 + 1464TIP3 H150241 0.956 1.990 2.906 + 1464TIP3 H250242 1.012 1.858 2.951 + 1464TIP3 OH250243 -0.298 2.617 2.794 + 1464TIP3 H150244 -0.268 2.568 2.873 + 1464TIP3 H250245 -0.369 2.560 2.757 + 1464TIP3 OH250246 0.023 1.461 2.368 + 1464TIP3 H150247 -0.059 1.460 2.315 + 1464TIP3 H250248 0.005 1.537 2.427 + 1464TIP3 OH250249 0.460 1.417 2.723 + 1464TIP3 H150250 0.515 1.374 2.792 + 1464TIP3 H250251 0.370 1.391 2.750 + 1464TIP3 OH250252 0.775 1.799 2.789 + 1464TIP3 H150253 0.714 1.785 2.864 + 1464TIP3 H250254 0.767 1.894 2.772 + 1464TIP3 OH250255 0.874 2.295 1.400 + 1464TIP3 H150256 0.856 2.270 1.307 + 1464TIP3 H250257 0.969 2.316 1.396 + 1465TIP3 OH250258 0.444 1.676 1.465 + 1465TIP3 H150259 0.395 1.660 1.547 + 1465TIP3 H250260 0.401 1.611 1.406 + 1465TIP3 OH250261 0.007 1.941 2.506 + 1465TIP3 H150262 -0.041 1.957 2.589 + 1465TIP3 H250263 0.019 2.033 2.472 + 1465TIP3 OH250264 0.004 1.950 1.997 + 1465TIP3 H150265 -0.092 1.939 1.979 + 1465TIP3 H250266 0.040 1.929 1.908 + 1465TIP3 OH250267 0.565 2.006 1.875 + 1465TIP3 H150268 0.525 2.088 1.840 + 1465TIP3 H250269 0.633 1.988 1.808 + 1465TIP3 OH250270 0.492 2.036 3.003 + 1465TIP3 H150271 0.439 1.962 3.040 + 1465TIP3 H250272 0.579 2.019 3.043 + 1465TIP3 OH250273 0.650 1.946 2.152 + 1465TIP3 H150274 0.621 2.002 2.078 + 1465TIP3 H250275 0.672 1.864 2.103 + 1465TIP3 OH250276 -0.268 1.961 2.701 + 1465TIP3 H150277 -0.212 1.987 2.777 + 1465TIP3 H250278 -0.295 1.871 2.726 + 1465TIP3 OH250279 0.087 1.721 1.352 + 1465TIP3 H150280 0.051 1.683 1.434 + 1465TIP3 H250281 0.007 1.733 1.299 + 1465TIP3 OH250282 -0.572 1.701 2.056 + 1465TIP3 H150283 -0.505 1.697 2.126 + 1465TIP3 H250284 -0.527 1.664 1.977 + 1465TIP3 OH250285 -0.409 1.748 1.628 + 1465TIP3 H150286 -0.357 1.795 1.560 + 1465TIP3 H250287 -0.483 1.809 1.645 + 1466TIP3 OH250288 0.560 2.113 2.599 + 1466TIP3 H150289 0.604 2.041 2.548 + 1466TIP3 H250290 0.528 2.064 2.676 + 1466TIP3 OH250291 0.281 1.711 2.100 + 1466TIP3 H150292 0.187 1.701 2.122 + 1466TIP3 H250293 0.323 1.687 2.185 + 1466TIP3 OH250294 -0.264 1.831 1.967 + 1466TIP3 H150295 -0.345 1.855 1.920 + 1466TIP3 H250296 -0.234 1.751 1.920 + 1466TIP3 OH250297 0.101 1.869 1.738 + 1466TIP3 H150298 0.198 1.871 1.741 + 1466TIP3 H250299 0.078 1.925 1.663 + 1466TIP3 OH250300 0.719 1.623 2.403 + 1466TIP3 H150301 0.654 1.622 2.477 + 1466TIP3 H250302 0.663 1.589 2.331 + 1466TIP3 OH250303 -0.057 1.993 1.510 + 1466TIP3 H150304 -0.111 1.958 1.438 + 1466TIP3 H250305 0.027 2.009 1.464 + 1466TIP3 OH250306 1.019 3.201 3.068 + 1466TIP3 H150307 1.043 3.245 2.985 + 1466TIP3 H250308 1.090 3.231 3.127 + 1466TIP3 OH250309 -0.190 2.463 3.010 + 1466TIP3 H150310 -0.120 2.469 3.080 + 1466TIP3 H250311 -0.269 2.462 3.068 + 1466TIP3 OH250312 0.382 1.963 2.283 + 1466TIP3 H150313 0.455 1.919 2.236 + 1466TIP3 H250314 0.366 1.901 2.357 + 1466TIP3 OH250315 -0.091 1.600 1.903 + 1466TIP3 H150316 -0.145 1.520 1.910 + 1466TIP3 H250317 -0.010 1.567 1.862 + 1467TIP3 OH250318 0.280 1.809 2.505 + 1467TIP3 H150319 0.202 1.866 2.510 + 1467TIP3 H250320 0.329 1.831 2.587 + 1467TIP3 OH250321 0.290 2.451 1.696 + 1467TIP3 H150322 0.217 2.396 1.661 + 1467TIP3 H250323 0.274 2.450 1.793 + 1467TIP3 OH250324 1.015 2.365 2.571 + 1467TIP3 H150325 1.066 2.418 2.505 + 1467TIP3 H250326 0.930 2.352 2.524 + 1467TIP3 OH250327 0.716 1.722 1.466 + 1467TIP3 H150328 0.618 1.721 1.464 + 1467TIP3 H250329 0.736 1.796 1.526 + 1467TIP3 OH250330 0.458 2.449 2.828 + 1467TIP3 H150331 0.428 2.415 2.913 + 1467TIP3 H250332 0.427 2.541 2.829 + 1467TIP3 OH250333 0.775 1.910 1.677 + 1467TIP3 H150334 0.863 1.894 1.717 + 1467TIP3 H250335 0.787 1.997 1.634 + 1467TIP3 OH250336 -0.191 2.388 2.279 + 1467TIP3 H150337 -0.138 2.376 2.198 + 1467TIP3 H250338 -0.182 2.300 2.320 + 1467TIP3 OH250339 0.533 2.584 1.588 + 1467TIP3 H150340 0.507 2.669 1.629 + 1467TIP3 H250341 0.459 2.527 1.616 + 1467TIP3 OH250342 -0.478 2.218 2.814 + 1467TIP3 H150343 -0.443 2.167 2.890 + 1467TIP3 H250344 -0.522 2.152 2.759 + 1467TIP3 OH250345 0.232 2.170 2.998 + 1467TIP3 H150346 0.201 2.139 2.911 + 1467TIP3 H250347 0.324 2.137 2.996 + 1468TIP3 OH250348 0.685 2.712 2.774 + 1468TIP3 H150349 0.588 2.715 2.769 + 1468TIP3 H250350 0.700 2.732 2.868 + 1468TIP3 OH250351 1.237 1.911 1.653 + 1468TIP3 H150352 1.181 1.890 1.577 + 1468TIP3 H250353 1.247 2.008 1.638 + 1468TIP3 OH250354 1.284 2.520 2.932 + 1468TIP3 H150355 1.189 2.539 2.913 + 1468TIP3 H250356 1.316 2.497 2.843 + 1468TIP3 OH250357 1.058 2.774 1.663 + 1468TIP3 H150358 1.034 2.696 1.716 + 1468TIP3 H250359 1.111 2.736 1.592 + 1468TIP3 OH250360 0.781 2.307 2.400 + 1468TIP3 H150361 0.688 2.290 2.376 + 1468TIP3 H250362 0.826 2.235 2.352 + 1468TIP3 OH250363 0.044 2.715 2.005 + 1468TIP3 H150364 0.087 2.800 1.991 + 1468TIP3 H250365 -0.047 2.734 1.979 + 1468TIP3 OH250366 -0.359 2.199 1.474 + 1468TIP3 H150367 -0.301 2.266 1.515 + 1468TIP3 H250368 -0.445 2.223 1.512 + 1468TIP3 OH250369 0.229 2.484 1.968 + 1468TIP3 H150370 0.196 2.575 1.981 + 1468TIP3 H250371 0.158 2.432 2.010 + 1468TIP3 OH250372 0.244 2.911 2.603 + 1468TIP3 H150373 0.302 2.984 2.574 + 1468TIP3 H250374 0.306 2.859 2.658 + 1468TIP3 OH250375 0.089 3.005 1.927 + 1468TIP3 H150376 -0.007 3.019 1.934 + 1468TIP3 H250377 0.124 3.093 1.949 + 1469TIP3 OH250378 0.586 2.486 2.559 + 1469TIP3 H150379 0.557 2.456 2.647 + 1469TIP3 H250380 0.659 2.424 2.540 + 1469TIP3 OH250381 0.803 2.619 1.452 + 1469TIP3 H150382 0.845 2.570 1.526 + 1469TIP3 H250383 0.710 2.601 1.474 + 1469TIP3 OH250384 0.880 2.942 2.799 + 1469TIP3 H150385 0.805 2.895 2.758 + 1469TIP3 H250386 0.889 3.020 2.741 + 1469TIP3 OH250387 1.276 3.042 1.505 + 1469TIP3 H150388 1.346 3.106 1.483 + 1469TIP3 H250389 1.199 3.101 1.504 + 1469TIP3 OH250390 -0.379 1.693 2.770 + 1469TIP3 H150391 -0.437 1.671 2.696 + 1469TIP3 H250392 -0.359 1.605 2.807 + 1469TIP3 OH250393 0.900 2.477 1.689 + 1469TIP3 H150394 0.872 2.404 1.747 + 1469TIP3 H250395 0.997 2.473 1.698 + 1469TIP3 OH250396 -0.360 2.855 2.607 + 1469TIP3 H150397 -0.330 2.764 2.620 + 1469TIP3 H250398 -0.335 2.894 2.692 + 1469TIP3 OH250399 0.226 2.721 1.309 + 1469TIP3 H150400 0.254 2.642 1.259 + 1469TIP3 H250401 0.184 2.680 1.387 + 1469TIP3 OH250402 0.110 2.672 1.579 + 1469TIP3 H150403 0.162 2.617 1.640 + 1469TIP3 H250404 0.126 2.762 1.613 + 1469TIP3 OH250405 -0.206 2.420 1.621 + 1469TIP3 H150406 -0.280 2.456 1.674 + 1469TIP3 H250407 -0.160 2.501 1.595 + 1470TIP3 OH250408 0.559 1.664 2.622 + 1470TIP3 H150409 0.622 1.685 2.693 + 1470TIP3 H250410 0.511 1.587 2.658 + 1470TIP3 OH250411 0.627 1.605 1.746 + 1470TIP3 H150412 0.643 1.658 1.667 + 1470TIP3 H250413 0.673 1.656 1.814 + 1470TIP3 OH250414 0.408 2.839 1.644 + 1470TIP3 H150415 0.323 2.884 1.657 + 1470TIP3 H250416 0.441 2.880 1.563 + 1470TIP3 OH250417 0.367 1.805 1.842 + 1470TIP3 H150418 0.443 1.865 1.855 + 1470TIP3 H250419 0.338 1.789 1.933 + 1470TIP3 OH250420 0.400 1.897 2.759 + 1470TIP3 H150421 0.411 1.949 2.841 + 1470TIP3 H250422 0.452 1.818 2.780 + 1470TIP3 OH250423 0.426 1.509 1.934 + 1470TIP3 H150424 0.407 1.578 2.001 + 1470TIP3 H250425 0.500 1.550 1.885 + 1470TIP3 OH250426 0.127 2.942 1.642 + 1470TIP3 H150427 0.119 3.023 1.588 + 1470TIP3 H250428 0.113 2.977 1.732 + 1470TIP3 OH250429 -0.000 1.608 1.589 + 1470TIP3 H150430 -0.003 1.683 1.650 + 1470TIP3 H250431 0.080 1.561 1.617 + 1470TIP3 OH250432 1.031 1.700 2.846 + 1470TIP3 H150433 0.934 1.711 2.833 + 1470TIP3 H250434 1.054 1.675 2.755 + 1470TIP3 OH250435 0.882 2.083 2.249 + 1470TIP3 H150436 0.800 2.037 2.221 + 1470TIP3 H250437 0.930 2.011 2.295 + 1471TIP3 OH250438 -0.162 2.698 1.495 + 1471TIP3 H150439 -0.086 2.744 1.535 + 1471TIP3 H250440 -0.115 2.647 1.428 + 1471TIP3 OH250441 -0.349 1.916 1.391 + 1471TIP3 H150442 -0.337 2.004 1.429 + 1471TIP3 H250443 -0.444 1.908 1.384 + 1471TIP3 OH250444 0.982 2.970 2.387 + 1471TIP3 H150445 0.967 3.052 2.337 + 1471TIP3 H250446 1.075 2.981 2.413 + 1471TIP3 OH250447 -0.264 1.421 2.284 + 1471TIP3 H150448 -0.273 1.413 2.187 + 1471TIP3 H250449 -0.288 1.332 2.314 + 1471TIP3 OH250450 -0.364 2.767 1.914 + 1471TIP3 H150451 -0.445 2.816 1.936 + 1471TIP3 H250452 -0.329 2.818 1.839 + 1471TIP3 OH250453 -0.426 3.059 3.028 + 1471TIP3 H150454 -0.367 3.031 3.101 + 1471TIP3 H250455 -0.464 2.973 3.000 + 1471TIP3 OH250456 0.042 2.965 3.207 + 1471TIP3 H150457 0.112 2.902 3.228 + 1471TIP3 H250458 0.021 2.938 3.116 + 1471TIP3 OH250459 0.448 2.890 1.360 + 1471TIP3 H150460 0.373 2.828 1.348 + 1471TIP3 H250461 0.520 2.836 1.322 + 1471TIP3 OH250462 0.690 2.793 3.066 + 1471TIP3 H150463 0.652 2.711 3.102 + 1471TIP3 H250464 0.760 2.813 3.130 + 1471TIP3 OH250465 0.912 2.883 1.370 + 1471TIP3 H150466 0.924 2.800 1.420 + 1471TIP3 H250467 0.992 2.883 1.314 + 1472TIP3 OH250468 -0.432 2.423 3.141 + 1472TIP3 H150469 -0.418 2.333 3.109 + 1472TIP3 H250470 -0.507 2.452 3.086 + 1472TIP3 OH250471 -0.011 2.463 1.338 + 1472TIP3 H150472 0.005 2.405 1.414 + 1472TIP3 H250473 0.077 2.460 1.295 + 1472TIP3 OH250474 0.232 2.441 3.075 + 1472TIP3 H150475 0.203 2.472 2.988 + 1472TIP3 H250476 0.240 2.344 3.061 + 1472TIP3 OH250477 0.515 2.597 1.304 + 1472TIP3 H150478 0.511 2.590 1.401 + 1472TIP3 H250479 0.511 2.501 1.281 + 1472TIP3 OH250480 0.770 2.402 2.814 + 1472TIP3 H150481 0.848 2.455 2.793 + 1472TIP3 H250482 0.700 2.470 2.811 + 1472TIP3 OH250483 -0.340 2.132 3.055 + 1472TIP3 H150484 -0.264 2.071 3.057 + 1472TIP3 H250485 -0.346 2.154 3.149 + 1472TIP3 OH250486 0.101 2.272 1.576 + 1472TIP3 H150487 0.039 2.220 1.630 + 1472TIP3 H250488 0.131 2.205 1.512 + 1472TIP3 OH250489 0.014 2.050 2.789 + 1472TIP3 H150490 -0.029 2.132 2.821 + 1472TIP3 H250491 0.089 2.086 2.738 + 1472TIP3 OH250492 0.196 2.073 1.403 + 1472TIP3 H150493 0.194 2.082 1.306 + 1472TIP3 H250494 0.292 2.068 1.419 + 1472TIP3 OH250495 0.554 2.322 3.160 + 1472TIP3 H150496 0.643 2.300 3.126 + 1472TIP3 H250497 0.526 2.236 3.195 + 1473TIP3 OH250498 1.146 2.322 1.330 + 1473TIP3 H150499 1.129 2.284 1.242 + 1473TIP3 H250500 1.137 2.417 1.309 + 1473TIP3 OH250501 0.060 1.775 2.912 + 1473TIP3 H150502 0.090 1.705 2.852 + 1473TIP3 H250503 0.066 1.854 2.856 + 1473TIP3 OH250504 0.115 1.624 2.662 + 1473TIP3 H150505 0.173 1.666 2.595 + 1473TIP3 H250506 0.027 1.626 2.621 + 1473TIP3 OH250507 0.266 2.168 2.700 + 1473TIP3 H150508 0.351 2.158 2.654 + 1473TIP3 H250509 0.239 2.257 2.669 + 1473TIP3 OH250510 0.730 1.964 3.182 + 1473TIP3 H150511 0.747 1.869 3.188 + 1473TIP3 H250512 0.820 1.999 3.174 + 1473TIP3 OH250513 0.823 2.242 3.029 + 1473TIP3 H150514 0.789 2.303 2.959 + 1473TIP3 H250515 0.912 2.225 2.993 + 1473TIP3 OH250516 -0.108 1.957 3.086 + 1473TIP3 H150517 -0.162 1.877 3.096 + 1473TIP3 H250518 -0.025 1.921 3.052 + 1473TIP3 OH250519 0.190 1.339 2.695 + 1473TIP3 H150520 0.167 1.430 2.720 + 1473TIP3 H250521 0.111 1.308 2.650 + 1473TIP3 OH250522 0.307 1.839 3.079 + 1473TIP3 H150523 0.294 1.792 3.164 + 1473TIP3 H250524 0.243 1.791 3.025 + 1473TIP3 OH250525 0.560 1.722 2.970 + 1473TIP3 H150526 0.469 1.710 3.002 + 1473TIP3 H250527 0.606 1.654 3.022 + 1474TIP3 OH250528 0.758 1.569 3.134 + 1474TIP3 H150529 0.734 1.475 3.143 + 1474TIP3 H250530 0.727 1.608 3.218 + 1474TIP3 OH250531 -0.282 1.718 3.078 + 1474TIP3 H150532 -0.252 1.650 3.017 + 1474TIP3 H250533 -0.275 1.674 3.165 + 1474TIP3 OH250534 0.171 3.198 1.512 + 1474TIP3 H150535 0.267 3.207 1.521 + 1474TIP3 H250536 0.158 3.241 1.426 + 1474TIP3 OH250537 -0.439 2.639 1.464 + 1474TIP3 H150538 -0.343 2.656 1.480 + 1474TIP3 H250539 -0.435 2.559 1.407 + 1474TIP3 OH250540 -0.540 3.157 1.939 + 1474TIP3 H150541 -0.610 3.118 1.883 + 1474TIP3 H250542 -0.528 3.087 2.006 + 1474TIP3 OH250543 -0.500 2.959 2.137 + 1474TIP3 H150544 -0.528 2.871 2.166 + 1474TIP3 H250545 -0.463 2.992 2.220 + 1474TIP3 OH250546 1.255 3.091 2.438 + 1474TIP3 H150547 1.273 3.080 2.533 + 1474TIP3 H250548 1.343 3.112 2.404 + 1474TIP3 OH250549 1.246 3.030 2.725 + 1474TIP3 H150550 1.193 2.955 2.690 + 1474TIP3 H250551 1.302 2.982 2.788 + 1474TIP3 OH250552 1.045 2.573 3.153 + 1474TIP3 H150553 0.957 2.579 3.194 + 1474TIP3 H250554 1.090 2.652 3.186 + 1474TIP3 OH250555 1.185 2.463 1.728 + 1474TIP3 H150556 1.276 2.494 1.745 + 1474TIP3 H250557 1.176 2.398 1.800 + 1475TIP3 OH250558 1.229 2.262 1.925 + 1475TIP3 H150559 1.164 2.202 1.968 + 1475TIP3 H250560 1.300 2.269 1.992 + 1475TIP3 OH250561 1.203 2.508 2.422 + 1475TIP3 H150562 1.265 2.457 2.368 + 1475TIP3 H250563 1.219 2.599 2.391 + 1475TIP3 OH250564 1.076 2.803 2.646 + 1475TIP3 H150565 1.002 2.838 2.698 + 1475TIP3 H250566 1.030 2.763 2.569 + 1475TIP3 OH250567 1.257 2.202 1.582 + 1475TIP3 H150568 1.206 2.230 1.504 + 1475TIP3 H250569 1.243 2.278 1.642 + 1475TIP3 OH250570 1.082 1.954 1.405 + 1475TIP3 H150571 1.113 2.012 1.334 + 1475TIP3 H250572 1.060 1.872 1.357 + 1475TIP3 OH250573 1.023 2.072 2.006 + 1475TIP3 H150574 1.018 1.976 1.990 + 1475TIP3 H250575 0.986 2.080 2.096 + 1475TIP3 OH250576 -0.491 2.291 2.376 + 1475TIP3 H150577 -0.467 2.297 2.282 + 1475TIP3 H250578 -0.403 2.271 2.415 + 1475TIP3 OH250579 1.085 2.265 2.922 + 1475TIP3 H150580 1.158 2.202 2.936 + 1475TIP3 H250581 1.132 2.347 2.902 + 1475TIP3 OH250582 1.239 2.074 3.046 + 1475TIP3 H150583 1.161 2.021 3.021 + 1475TIP3 H250584 1.311 2.008 3.040 + 1475TIP3 OH250585 1.037 1.685 1.316 + 1475TIP3 H150586 1.088 1.641 1.387 + 1475TIP3 H250587 0.953 1.635 1.316 + 1476TIP3 OH250588 1.010 1.821 1.825 + 1476TIP3 H150589 1.034 1.726 1.829 + 1476TIP3 H250590 1.091 1.857 1.784 + 1476TIP3 OH250591 1.035 1.884 2.368 + 1476TIP3 H150592 1.132 1.892 2.365 + 1476TIP3 H250593 1.020 1.883 2.464 + 1476TIP3 OH250594 1.051 1.951 2.651 + 1476TIP3 H150595 0.966 1.990 2.677 + 1476TIP3 H250596 1.104 2.031 2.628 + 1476TIP3 OH250597 1.308 1.368 3.180 + 1476TIP3 H150598 1.348 1.298 3.125 + 1476TIP3 H250599 1.310 1.444 3.119 + 1476TIP3 OH250600 1.059 1.542 1.821 + 1476TIP3 H150601 1.068 1.507 1.912 + 1476TIP3 H250602 0.984 1.490 1.787 + 1476TIP3 OH250603 -0.426 1.660 2.306 + 1476TIP3 H150604 -0.378 1.575 2.300 + 1476TIP3 H250605 -0.352 1.720 2.329 + 1476TIP3 OH250606 -0.565 1.926 2.412 + 1476TIP3 H150607 -0.511 1.918 2.331 + 1476TIP3 H250608 -0.531 2.009 2.448 + 1476TIP3 OH250609 1.244 1.572 3.003 + 1476TIP3 H150610 1.156 1.614 3.008 + 1476TIP3 H250611 1.233 1.516 2.924 + 1476TIP3 OH250612 1.252 1.599 1.495 + 1476TIP3 H150613 1.281 1.518 1.452 + 1476TIP3 H250614 1.336 1.648 1.502 + 1476TIP3 OH250615 -0.517 1.567 1.817 + 1476TIP3 H150616 -0.606 1.553 1.783 + 1476TIP3 H250617 -0.469 1.600 1.738 + 1477TIP3 OH250618 0.944 3.094 2.018 + 1477TIP3 H150619 0.989 3.065 1.937 + 1477TIP3 H250620 1.018 3.124 2.071 + 1477TIP3 OH250621 -0.516 1.472 2.636 + 1477TIP3 H150622 -0.576 1.404 2.667 + 1477TIP3 H250623 -0.564 1.507 2.557 + 1477TIP3 OH250624 -0.315 2.761 3.090 + 1477TIP3 H150625 -0.388 2.757 3.026 + 1477TIP3 H250626 -0.362 2.757 3.175 + 1477TIP3 OH250627 -0.032 2.859 2.657 + 1477TIP3 H150628 -0.061 2.945 2.622 + 1477TIP3 H250629 0.064 2.867 2.641 + 1477TIP3 OH250630 0.419 2.991 2.959 + 1477TIP3 H150631 0.434 2.972 3.053 + 1477TIP3 H250632 0.503 3.034 2.934 + 1477TIP3 OH250633 0.649 3.136 2.882 + 1477TIP3 H150634 0.717 3.071 2.859 + 1477TIP3 H250635 0.679 3.165 2.970 + 1477TIP3 OH250636 1.133 1.395 2.801 + 1477TIP3 H150637 1.051 1.414 2.751 + 1477TIP3 H250638 1.154 1.305 2.769 + 1477TIP3 OH250639 -0.294 3.155 2.690 + 1477TIP3 H150640 -0.354 3.218 2.646 + 1477TIP3 H250641 -0.328 3.158 2.781 + 1477TIP3 OH250642 -0.044 3.132 2.547 + 1477TIP3 H150643 -0.130 3.149 2.590 + 1477TIP3 H250644 -0.042 3.200 2.477 + 1477TIP3 OH250645 0.429 3.131 2.502 + 1477TIP3 H150646 0.392 3.175 2.424 + 1477TIP3 H250647 0.438 3.205 2.565 + 1478TIP3 OH250648 0.664 3.003 2.594 + 1478TIP3 H150649 0.579 3.038 2.560 + 1478TIP3 H250650 0.720 3.082 2.592 + 1478TIP3 OH250651 0.917 3.176 2.613 + 1478TIP3 H150652 0.913 3.271 2.589 + 1478TIP3 H250653 0.945 3.137 2.528 + 1478TIP3 OH250654 -0.336 3.034 2.385 + 1478TIP3 H150655 -0.338 2.984 2.470 + 1478TIP3 H250656 -0.261 2.990 2.341 + 1478TIP3 OH250657 -0.135 2.910 2.231 + 1478TIP3 H150658 -0.149 2.816 2.254 + 1478TIP3 H250659 -0.043 2.924 2.260 + 1478TIP3 OH250660 0.142 2.956 2.318 + 1478TIP3 H150661 0.161 2.863 2.294 + 1478TIP3 H250662 0.149 2.951 2.414 + 1478TIP3 OH250663 0.473 1.546 2.246 + 1478TIP3 H150664 0.405 1.477 2.263 + 1478TIP3 H250665 0.534 1.498 2.188 + 1478TIP3 OH250666 0.970 1.348 2.294 + 1478TIP3 H150667 1.046 1.390 2.250 + 1478TIP3 H250668 0.895 1.375 2.238 + 1478TIP3 OH250669 1.178 1.457 2.085 + 1478TIP3 H150670 1.245 1.411 2.030 + 1478TIP3 H250671 1.213 1.548 2.087 + 1478TIP3 OH250672 -0.294 1.394 2.006 + 1478TIP3 H150673 -0.377 1.392 1.954 + 1478TIP3 H250674 -0.255 1.308 1.981 + 1478TIP3 OH250675 0.155 1.402 1.992 + 1478TIP3 H150676 0.248 1.426 1.975 + 1478TIP3 H250677 0.157 1.387 2.087 + 1479TIP3 OH250678 0.718 1.401 2.134 + 1479TIP3 H150679 0.742 1.384 2.042 + 1479TIP3 H250680 0.677 1.316 2.159 + 1479TIP3 OH250681 0.830 1.395 1.722 + 1479TIP3 H150682 0.748 1.447 1.709 + 1479TIP3 H250683 0.793 1.307 1.744 + 1479TIP3 OH250684 -0.391 2.961 1.709 + 1479TIP3 H150685 -0.454 2.947 1.637 + 1479TIP3 H250686 -0.393 3.057 1.715 + 1479TIP3 OH250687 -0.239 1.574 1.414 + 1479TIP3 H150688 -0.203 1.489 1.383 + 1479TIP3 H250689 -0.193 1.582 1.499 + 1479TIP3 OH250690 0.270 1.563 1.696 + 1479TIP3 H150691 0.305 1.505 1.766 + 1479TIP3 H250692 0.291 1.649 1.734 + 1479TIP3 OH250693 0.477 3.144 1.519 + 1479TIP3 H150694 0.574 3.144 1.515 + 1479TIP3 H250695 0.456 3.078 1.452 + 1479TIP3 OH250696 1.125 3.046 1.778 + 1479TIP3 H150697 1.104 2.961 1.735 + 1479TIP3 H250698 1.125 3.106 1.702 + 1479TIP3 OH250699 -0.316 1.434 2.953 + 1479TIP3 H150700 -0.345 1.349 2.991 + 1479TIP3 H250701 -0.222 1.433 2.982 + 1479TIP3 OH250702 -0.085 1.376 3.122 + 1479TIP3 H150703 0.011 1.374 3.104 + 1479TIP3 H250704 -0.097 1.290 3.166 + 1479TIP3 OH250705 -0.248 3.056 1.387 + 1479TIP3 H150706 -0.271 3.082 1.477 + 1479TIP3 H250707 -0.170 2.998 1.401 + 1480TIP3 OH250708 0.739 1.289 3.148 + 1480TIP3 H150709 0.746 1.249 3.236 + 1480TIP3 H250710 0.832 1.287 3.118 + 1480TIP3 OH250711 1.077 2.923 3.016 + 1480TIP3 H150712 1.004 2.902 2.955 + 1480TIP3 H250713 1.058 3.017 3.036 + 1480TIP3 OH250714 2.500 2.291 2.025 + 1480TIP3 H150715 2.495 2.386 2.043 + 1480TIP3 H250716 2.419 2.277 1.974 + 1480TIP3 OH250717 2.395 2.229 2.337 + 1480TIP3 H150718 2.367 2.191 2.421 + 1480TIP3 H250719 2.353 2.168 2.273 + 1480TIP3 OH250720 1.631 2.196 2.504 + 1480TIP3 H150721 1.631 2.122 2.567 + 1480TIP3 H250722 1.708 2.246 2.536 + 1480TIP3 OH250723 2.752 2.508 2.169 + 1480TIP3 H150724 2.711 2.437 2.220 + 1480TIP3 H250725 2.775 2.571 2.239 + 1480TIP3 OH250726 1.697 2.657 2.356 + 1480TIP3 H150727 1.672 2.565 2.333 + 1480TIP3 H250728 1.786 2.641 2.390 + 1480TIP3 OH250729 1.395 1.997 1.891 + 1480TIP3 H150730 1.353 2.084 1.900 + 1480TIP3 H250731 1.324 1.945 1.852 + 1480TIP3 OH250732 1.473 2.242 2.076 + 1480TIP3 H150733 1.488 2.160 2.127 + 1480TIP3 H250734 1.559 2.254 2.033 + 1480TIP3 OH250735 2.460 3.046 2.226 + 1480TIP3 H150736 2.516 2.973 2.193 + 1480TIP3 H250737 2.427 3.010 2.309 + 1481TIP3 OH250738 2.232 2.492 2.372 + 1481TIP3 H150739 2.266 2.411 2.331 + 1481TIP3 H250740 2.287 2.496 2.452 + 1481TIP3 OH250741 3.100 1.634 2.461 + 1481TIP3 H150742 3.121 1.700 2.529 + 1481TIP3 H250743 3.156 1.666 2.387 + 1481TIP3 OH250744 2.561 1.920 2.448 + 1481TIP3 H150745 2.570 1.824 2.450 + 1481TIP3 H250746 2.549 1.937 2.353 + 1481TIP3 OH250747 1.860 1.719 2.152 + 1481TIP3 H150748 1.870 1.806 2.107 + 1481TIP3 H250749 1.823 1.667 2.079 + 1481TIP3 OH250750 2.643 1.735 1.984 + 1481TIP3 H150751 2.703 1.694 2.050 + 1481TIP3 H250752 2.706 1.782 1.928 + 1481TIP3 OH250753 1.526 1.993 2.203 + 1481TIP3 H150754 1.589 1.946 2.260 + 1481TIP3 H250755 1.534 1.944 2.119 + 1481TIP3 OH250756 2.063 2.132 2.152 + 1481TIP3 H150757 2.131 2.076 2.194 + 1481TIP3 H250758 2.010 2.066 2.104 + 1481TIP3 OH250759 3.171 1.775 2.707 + 1481TIP3 H150760 3.113 1.847 2.677 + 1481TIP3 H250761 3.149 1.772 2.801 + 1481TIP3 OH250762 1.739 1.599 2.568 + 1481TIP3 H150763 1.698 1.648 2.496 + 1481TIP3 H250764 1.672 1.612 2.638 + 1481TIP3 OH250765 2.493 2.580 1.905 + 1481TIP3 H150766 2.452 2.549 1.824 + 1481TIP3 H250767 2.441 2.661 1.926 + 1482TIP3 OH250768 2.830 1.656 2.190 + 1482TIP3 H150769 2.779 1.607 2.255 + 1482TIP3 H250770 2.876 1.722 2.245 + 1482TIP3 OH250771 1.698 1.803 2.363 + 1482TIP3 H150772 1.761 1.862 2.409 + 1482TIP3 H250773 1.756 1.767 2.292 + 1482TIP3 OH250774 1.841 2.553 2.620 + 1482TIP3 H150775 1.844 2.649 2.612 + 1482TIP3 H250776 1.767 2.538 2.680 + 1482TIP3 OH250777 1.461 2.545 1.741 + 1482TIP3 H150778 1.441 2.596 1.661 + 1482TIP3 H250779 1.478 2.615 1.808 + 1482TIP3 OH250780 2.808 2.691 2.421 + 1482TIP3 H150781 2.711 2.698 2.425 + 1482TIP3 H250782 2.830 2.777 2.381 + 1482TIP3 OH250783 2.840 1.565 2.573 + 1482TIP3 H150784 2.763 1.610 2.534 + 1482TIP3 H250785 2.911 1.590 2.511 + 1482TIP3 OH250786 2.161 1.338 2.296 + 1482TIP3 H150787 2.126 1.248 2.282 + 1482TIP3 H250788 2.079 1.385 2.323 + 1482TIP3 OH250789 2.639 2.882 2.080 + 1482TIP3 H150790 2.685 2.803 2.045 + 1482TIP3 H250791 2.703 2.953 2.061 + 1482TIP3 OH250792 2.784 2.668 1.936 + 1482TIP3 H150793 2.727 2.625 1.871 + 1482TIP3 H250794 2.777 2.605 2.010 + 1482TIP3 OH250795 2.941 2.555 2.786 + 1482TIP3 H150796 2.924 2.487 2.718 + 1482TIP3 H250797 2.948 2.635 2.732 + 1483TIP3 OH250798 2.361 2.242 1.757 + 1483TIP3 H150799 2.294 2.302 1.719 + 1483TIP3 H250800 2.431 2.247 1.690 + 1483TIP3 OH250801 2.390 2.061 1.462 + 1483TIP3 H150802 2.460 2.092 1.521 + 1483TIP3 H250803 2.440 2.004 1.402 + 1483TIP3 OH250804 3.112 2.170 2.580 + 1483TIP3 H150805 3.038 2.234 2.588 + 1483TIP3 H250806 3.159 2.205 2.502 + 1483TIP3 OH250807 2.715 2.242 1.862 + 1483TIP3 H150808 2.644 2.265 1.928 + 1483TIP3 H250809 2.772 2.186 1.916 + 1483TIP3 OH250810 2.697 2.099 2.744 + 1483TIP3 H150811 2.698 2.183 2.792 + 1483TIP3 H250812 2.621 2.117 2.685 + 1483TIP3 OH250813 1.873 2.321 2.039 + 1483TIP3 H150814 1.842 2.274 1.959 + 1483TIP3 H250815 1.935 2.257 2.078 + 1483TIP3 OH250816 2.014 2.670 2.310 + 1483TIP3 H150817 1.998 2.616 2.231 + 1483TIP3 H250818 2.083 2.616 2.354 + 1483TIP3 OH250819 1.934 2.220 2.402 + 1483TIP3 H150820 1.997 2.222 2.329 + 1483TIP3 H250821 1.979 2.272 2.471 + 1483TIP3 OH250822 2.533 2.751 2.449 + 1483TIP3 H150823 2.528 2.814 2.523 + 1483TIP3 H250824 2.501 2.668 2.488 + 1483TIP3 OH250825 2.022 2.642 2.880 + 1483TIP3 H150826 1.957 2.704 2.917 + 1483TIP3 H250827 1.970 2.596 2.811 + 1484TIP3 OH250828 2.609 2.187 1.609 + 1484TIP3 H150829 2.655 2.215 1.691 + 1484TIP3 H250830 2.658 2.239 1.541 + 1484TIP3 OH250831 1.703 2.267 2.787 + 1484TIP3 H150832 1.714 2.326 2.864 + 1484TIP3 H250833 1.607 2.258 2.782 + 1484TIP3 OH250834 2.358 2.849 1.963 + 1484TIP3 H150835 2.397 2.875 2.047 + 1484TIP3 H250836 2.304 2.925 1.939 + 1484TIP3 OH250837 1.822 2.855 2.952 + 1484TIP3 H150838 1.814 2.850 2.855 + 1484TIP3 H250839 1.735 2.822 2.983 + 1484TIP3 OH250840 2.954 1.359 1.562 + 1484TIP3 H150841 2.864 1.369 1.598 + 1484TIP3 H250842 2.987 1.450 1.564 + 1484TIP3 OH250843 1.765 2.193 1.795 + 1484TIP3 H150844 1.743 2.268 1.738 + 1484TIP3 H250845 1.699 2.128 1.768 + 1484TIP3 OH250846 3.090 2.774 1.411 + 1484TIP3 H150847 3.105 2.868 1.436 + 1484TIP3 H250848 3.176 2.734 1.433 + 1484TIP3 OH250849 1.368 2.462 2.668 + 1484TIP3 H150850 1.327 2.460 2.580 + 1484TIP3 H250851 1.386 2.368 2.685 + 1484TIP3 OH250852 1.377 2.757 2.359 + 1484TIP3 H150853 1.467 2.722 2.364 + 1484TIP3 H250854 1.374 2.811 2.439 + 1484TIP3 OH250855 3.208 2.818 2.937 + 1484TIP3 H150856 3.205 2.723 2.915 + 1484TIP3 H250857 3.119 2.832 2.970 + 1485TIP3 OH250858 2.275 2.748 2.807 + 1485TIP3 H150859 2.278 2.824 2.867 + 1485TIP3 H250860 2.190 2.706 2.834 + 1485TIP3 OH250861 2.307 3.120 1.815 + 1485TIP3 H150862 2.308 3.128 1.718 + 1485TIP3 H250863 2.314 3.212 1.844 + 1485TIP3 OH250864 1.688 3.034 1.979 + 1485TIP3 H150865 1.704 2.986 2.063 + 1485TIP3 H250866 1.607 2.990 1.948 + 1485TIP3 OH250867 2.638 3.061 1.532 + 1485TIP3 H150868 2.695 2.995 1.488 + 1485TIP3 H250869 2.632 3.023 1.622 + 1485TIP3 OH250870 2.577 3.004 1.814 + 1485TIP3 H150871 2.481 3.016 1.827 + 1485TIP3 H250872 2.592 2.929 1.875 + 1485TIP3 OH250873 2.896 1.952 2.977 + 1485TIP3 H150874 2.838 1.990 2.909 + 1485TIP3 H250875 2.896 1.858 2.951 + 1485TIP3 OH250876 1.602 2.619 2.788 + 1485TIP3 H150877 1.632 2.569 2.867 + 1485TIP3 H250878 1.530 2.564 2.754 + 1485TIP3 OH250879 1.913 1.461 2.365 + 1485TIP3 H150880 1.829 1.456 2.314 + 1485TIP3 H250881 1.891 1.536 2.423 + 1485TIP3 OH250882 2.347 1.418 2.731 + 1485TIP3 H150883 2.392 1.368 2.802 + 1485TIP3 H250884 2.253 1.393 2.742 + 1485TIP3 OH250885 2.667 1.801 2.789 + 1485TIP3 H150886 2.600 1.785 2.858 + 1485TIP3 H250887 2.652 1.894 2.765 + 1486TIP3 OH250888 2.764 2.295 1.410 + 1486TIP3 H150889 2.743 2.278 1.316 + 1486TIP3 H250890 2.858 2.320 1.403 + 1486TIP3 OH250891 2.327 1.669 1.459 + 1486TIP3 H150892 2.275 1.657 1.540 + 1486TIP3 H250893 2.284 1.604 1.401 + 1486TIP3 OH250894 1.893 1.949 2.501 + 1486TIP3 H150895 1.846 1.959 2.586 + 1486TIP3 H250896 1.906 2.042 2.475 + 1486TIP3 OH250897 1.890 1.949 1.997 + 1486TIP3 H150898 1.794 1.940 1.981 + 1486TIP3 H250899 1.924 1.930 1.908 + 1486TIP3 OH250900 2.449 2.005 1.875 + 1486TIP3 H150901 2.408 2.088 1.843 + 1486TIP3 H250902 2.517 1.990 1.808 + 1486TIP3 OH250903 2.373 2.026 3.013 + 1486TIP3 H150904 2.318 1.953 3.046 + 1486TIP3 H250905 2.459 2.008 3.055 + 1486TIP3 OH250906 2.536 1.944 2.153 + 1486TIP3 H150907 2.505 2.004 2.082 + 1486TIP3 H250908 2.555 1.865 2.100 + 1486TIP3 OH250909 1.623 1.959 2.694 + 1486TIP3 H150910 1.663 1.989 2.776 + 1486TIP3 H250911 1.595 1.869 2.715 + 1486TIP3 OH250912 1.970 1.721 1.352 + 1486TIP3 H150913 1.934 1.682 1.434 + 1486TIP3 H250914 1.891 1.728 1.297 + 1486TIP3 OH250915 1.315 1.711 2.057 + 1486TIP3 H150916 1.376 1.700 2.132 + 1486TIP3 H250917 1.360 1.667 1.983 + 1487TIP3 OH250918 1.477 1.749 1.629 + 1487TIP3 H150919 1.531 1.798 1.563 + 1487TIP3 H250920 1.407 1.813 1.649 + 1487TIP3 OH250921 2.456 2.120 2.615 + 1487TIP3 H150922 2.479 2.044 2.557 + 1487TIP3 H250923 2.380 2.086 2.666 + 1487TIP3 OH250924 2.166 1.704 2.099 + 1487TIP3 H150925 2.071 1.704 2.119 + 1487TIP3 H250926 2.204 1.695 2.188 + 1487TIP3 OH250927 1.624 1.833 1.967 + 1487TIP3 H150928 1.541 1.858 1.923 + 1487TIP3 H250929 1.650 1.751 1.919 + 1487TIP3 OH250930 1.987 1.864 1.735 + 1487TIP3 H150931 2.084 1.875 1.740 + 1487TIP3 H250932 1.960 1.924 1.664 + 1487TIP3 OH250933 2.607 1.618 2.401 + 1487TIP3 H150934 2.544 1.624 2.476 + 1487TIP3 H250935 2.544 1.590 2.331 + 1487TIP3 OH250936 1.831 1.989 1.513 + 1487TIP3 H150937 1.773 1.958 1.442 + 1487TIP3 H250938 1.913 2.009 1.463 + 1487TIP3 OH250939 1.696 2.464 3.010 + 1487TIP3 H150940 1.764 2.470 3.080 + 1487TIP3 H250941 1.616 2.461 3.066 + 1487TIP3 OH250942 2.266 1.962 2.280 + 1487TIP3 H150943 2.342 1.920 2.237 + 1487TIP3 H250944 2.251 1.903 2.357 + 1487TIP3 OH250945 1.794 1.600 1.904 + 1487TIP3 H150946 1.738 1.521 1.913 + 1487TIP3 H250947 1.872 1.564 1.860 + 1488TIP3 OH250948 2.164 1.809 2.506 + 1488TIP3 H150949 2.087 1.868 2.502 + 1488TIP3 H250950 2.211 1.840 2.586 + 1488TIP3 OH250951 2.179 2.448 1.696 + 1488TIP3 H150952 2.103 2.396 1.661 + 1488TIP3 H250953 2.158 2.453 1.792 + 1488TIP3 OH250954 2.903 2.363 2.570 + 1488TIP3 H150955 2.950 2.418 2.504 + 1488TIP3 H250956 2.816 2.351 2.528 + 1488TIP3 OH250957 2.594 1.730 1.475 + 1488TIP3 H150958 2.496 1.728 1.470 + 1488TIP3 H250959 2.612 1.804 1.536 + 1488TIP3 OH250960 2.382 2.472 2.860 + 1488TIP3 H150961 2.322 2.405 2.895 + 1488TIP3 H250962 2.319 2.534 2.821 + 1488TIP3 OH250963 2.663 1.914 1.680 + 1488TIP3 H150964 2.751 1.898 1.718 + 1488TIP3 H250965 2.672 2.001 1.638 + 1488TIP3 OH250966 1.687 2.387 2.276 + 1488TIP3 H150967 1.750 2.377 2.202 + 1488TIP3 H250968 1.705 2.306 2.328 + 1488TIP3 OH250969 2.418 2.584 1.586 + 1488TIP3 H150970 2.394 2.669 1.628 + 1488TIP3 H250971 2.344 2.527 1.616 + 1488TIP3 OH250972 1.413 2.217 2.809 + 1488TIP3 H150973 1.435 2.168 2.891 + 1488TIP3 H250974 1.360 2.152 2.759 + 1488TIP3 OH250975 2.114 2.157 3.007 + 1488TIP3 H150976 2.081 2.166 2.915 + 1488TIP3 H250977 2.208 2.137 2.988 + 1489TIP3 OH250978 2.575 2.730 2.773 + 1489TIP3 H150979 2.481 2.711 2.759 + 1489TIP3 H250980 2.581 2.725 2.869 + 1489TIP3 OH250981 3.122 1.911 1.653 + 1489TIP3 H150982 3.066 1.893 1.574 + 1489TIP3 H250983 3.134 2.007 1.640 + 1489TIP3 OH250984 3.169 2.519 2.934 + 1489TIP3 H150985 3.075 2.538 2.911 + 1489TIP3 H250986 3.205 2.499 2.846 + 1489TIP3 OH250987 2.943 2.774 1.663 + 1489TIP3 H150988 2.919 2.697 1.717 + 1489TIP3 H250989 2.996 2.735 1.592 + 1489TIP3 OH250990 2.667 2.308 2.399 + 1489TIP3 H150991 2.573 2.290 2.378 + 1489TIP3 H250992 2.710 2.234 2.352 + 1489TIP3 OH250993 1.930 2.713 1.996 + 1489TIP3 H150994 1.972 2.800 1.993 + 1489TIP3 H250995 1.837 2.734 1.981 + 1489TIP3 OH250996 1.530 2.195 1.466 + 1489TIP3 H150997 1.587 2.263 1.506 + 1489TIP3 H250998 1.442 2.222 1.499 + 1489TIP3 OH250999 2.114 2.484 1.963 + 1489TIP3 H151000 2.082 2.574 1.981 + 1489TIP3 H251001 2.047 2.431 2.009 + 1489TIP3 OH251002 2.128 2.912 2.603 + 1489TIP3 H151003 2.188 2.983 2.575 + 1489TIP3 H251004 2.188 2.856 2.655 + 1489TIP3 OH251005 1.975 3.006 1.925 + 1489TIP3 H151006 1.880 3.019 1.934 + 1489TIP3 H251007 2.009 3.094 1.949 + 1490TIP3 OH251008 2.481 2.491 2.566 + 1490TIP3 H151009 2.438 2.451 2.644 + 1490TIP3 H251010 2.544 2.422 2.541 + 1490TIP3 OH251011 2.688 2.617 1.452 + 1490TIP3 H151012 2.730 2.569 1.526 + 1490TIP3 H251013 2.595 2.602 1.475 + 1490TIP3 OH251014 2.770 2.944 2.802 + 1490TIP3 H151015 2.695 2.889 2.768 + 1490TIP3 H251016 2.771 3.018 2.737 + 1490TIP3 OH251017 3.163 3.041 1.504 + 1490TIP3 H151018 3.232 3.106 1.481 + 1490TIP3 H251019 3.085 3.101 1.505 + 1490TIP3 OH251020 1.550 1.679 2.768 + 1490TIP3 H151021 1.460 1.705 2.741 + 1490TIP3 H251022 1.535 1.591 2.807 + 1490TIP3 OH251023 2.785 2.477 1.688 + 1490TIP3 H151024 2.756 2.405 1.748 + 1490TIP3 H251025 2.882 2.474 1.699 + 1490TIP3 OH251026 1.525 2.855 2.607 + 1490TIP3 H151027 1.559 2.764 2.620 + 1490TIP3 H251028 1.550 2.893 2.692 + 1490TIP3 OH251029 2.112 2.720 1.308 + 1490TIP3 H151030 2.141 2.640 1.260 + 1490TIP3 H251031 2.069 2.681 1.386 + 1490TIP3 OH251032 1.997 2.673 1.578 + 1490TIP3 H151033 2.045 2.618 1.642 + 1490TIP3 H251034 2.011 2.763 1.613 + 1490TIP3 OH251035 1.680 2.416 1.617 + 1490TIP3 H151036 1.607 2.454 1.672 + 1490TIP3 H251037 1.728 2.497 1.592 + 1491TIP3 OH251038 2.451 1.663 2.620 + 1491TIP3 H151039 2.503 1.693 2.695 + 1491TIP3 H251040 2.394 1.594 2.660 + 1491TIP3 OH251041 2.513 1.605 1.748 + 1491TIP3 H151042 2.526 1.659 1.668 + 1491TIP3 H251043 2.554 1.660 1.816 + 1491TIP3 OH251044 2.293 2.837 1.643 + 1491TIP3 H151045 2.209 2.884 1.659 + 1491TIP3 H251046 2.326 2.881 1.564 + 1491TIP3 OH251047 2.255 1.803 1.843 + 1491TIP3 H151048 2.328 1.868 1.857 + 1491TIP3 H251049 2.222 1.791 1.933 + 1491TIP3 OH251050 2.284 1.910 2.755 + 1491TIP3 H151051 2.291 1.962 2.837 + 1491TIP3 H251052 2.335 1.832 2.778 + 1491TIP3 OH251053 2.315 1.508 1.942 + 1491TIP3 H151054 2.287 1.582 1.999 + 1491TIP3 H251055 2.382 1.550 1.886 + 1491TIP3 OH251056 2.012 2.942 1.642 + 1491TIP3 H151057 2.005 3.024 1.589 + 1491TIP3 H251058 1.998 2.976 1.733 + 1491TIP3 OH251059 1.884 1.608 1.589 + 1491TIP3 H151060 1.884 1.684 1.650 + 1491TIP3 H251061 1.965 1.561 1.617 + 1491TIP3 OH251062 2.917 1.696 2.846 + 1491TIP3 H151063 2.822 1.714 2.834 + 1491TIP3 H251064 2.940 1.679 2.753 + 1491TIP3 OH251065 2.770 2.081 2.246 + 1491TIP3 H151066 2.684 2.041 2.223 + 1491TIP3 H251067 2.814 2.009 2.295 + 1492TIP3 OH251068 1.724 2.698 1.495 + 1492TIP3 H151069 1.799 2.745 1.535 + 1492TIP3 H251070 1.773 2.646 1.429 + 1492TIP3 OH251071 1.536 1.918 1.397 + 1492TIP3 H151072 1.550 2.010 1.425 + 1492TIP3 H251073 1.442 1.917 1.376 + 1492TIP3 OH251074 2.870 2.970 2.388 + 1492TIP3 H151075 2.851 3.049 2.336 + 1492TIP3 H251076 2.963 2.984 2.410 + 1492TIP3 OH251077 1.632 1.418 2.283 + 1492TIP3 H151078 1.613 1.413 2.187 + 1492TIP3 H251079 1.597 1.333 2.315 + 1492TIP3 OH251080 1.520 2.769 1.915 + 1492TIP3 H151081 1.441 2.820 1.937 + 1492TIP3 H251082 1.557 2.820 1.842 + 1492TIP3 OH251083 1.459 3.059 3.028 + 1492TIP3 H151084 1.518 3.030 3.101 + 1492TIP3 H251085 1.422 2.973 3.000 + 1492TIP3 OH251086 1.931 2.965 3.207 + 1492TIP3 H151087 1.998 2.897 3.226 + 1492TIP3 H251088 1.906 2.940 3.116 + 1492TIP3 OH251089 2.334 2.890 1.358 + 1492TIP3 H151090 2.258 2.829 1.349 + 1492TIP3 H251091 2.405 2.835 1.322 + 1492TIP3 OH251092 2.571 2.796 3.069 + 1492TIP3 H151093 2.527 2.712 3.094 + 1492TIP3 H251094 2.644 2.800 3.133 + 1492TIP3 OH251095 2.797 2.882 1.369 + 1492TIP3 H151096 2.810 2.800 1.420 + 1492TIP3 H251097 2.877 2.884 1.313 + 1493TIP3 OH251098 1.454 2.421 3.142 + 1493TIP3 H151099 1.466 2.331 3.107 + 1493TIP3 H251100 1.379 2.452 3.087 + 1493TIP3 OH251101 1.877 2.465 1.342 + 1493TIP3 H151102 1.891 2.405 1.417 + 1493TIP3 H251103 1.963 2.458 1.297 + 1493TIP3 OH251104 2.111 2.438 3.076 + 1493TIP3 H151105 2.092 2.471 2.987 + 1493TIP3 H251106 2.124 2.343 3.060 + 1493TIP3 OH251107 2.401 2.597 1.303 + 1493TIP3 H151108 2.396 2.592 1.400 + 1493TIP3 H251109 2.396 2.501 1.281 + 1493TIP3 OH251110 2.661 2.398 2.815 + 1493TIP3 H151111 2.726 2.464 2.791 + 1493TIP3 H251112 2.578 2.450 2.817 + 1493TIP3 OH251113 1.541 2.135 3.057 + 1493TIP3 H151114 1.615 2.072 3.056 + 1493TIP3 H251115 1.536 2.155 3.152 + 1493TIP3 OH251116 1.985 2.273 1.576 + 1493TIP3 H151117 1.924 2.222 1.631 + 1493TIP3 H251118 2.015 2.204 1.512 + 1493TIP3 OH251119 1.906 2.042 2.791 + 1493TIP3 H151120 1.857 2.118 2.826 + 1493TIP3 H251121 1.972 2.092 2.738 + 1493TIP3 OH251122 2.081 2.075 1.402 + 1493TIP3 H151123 2.075 2.078 1.305 + 1493TIP3 H251124 2.177 2.069 1.416 + 1493TIP3 OH251125 2.441 2.319 3.169 + 1493TIP3 H151126 2.524 2.297 3.124 + 1493TIP3 H251127 2.411 2.231 3.198 + 1494TIP3 OH251128 3.033 2.326 1.334 + 1494TIP3 H151129 3.021 2.283 1.248 + 1494TIP3 H251130 3.021 2.420 1.309 + 1494TIP3 OH251131 1.967 1.777 2.915 + 1494TIP3 H151132 1.972 1.710 2.844 + 1494TIP3 H251133 1.947 1.858 2.865 + 1494TIP3 OH251134 2.001 1.620 2.658 + 1494TIP3 H151135 2.051 1.678 2.597 + 1494TIP3 H251136 1.909 1.626 2.625 + 1494TIP3 OH251137 2.614 1.961 3.178 + 1494TIP3 H151138 2.632 1.868 3.198 + 1494TIP3 H251139 2.703 1.998 3.174 + 1494TIP3 OH251140 2.712 2.241 3.030 + 1494TIP3 H151141 2.674 2.299 2.960 + 1494TIP3 H251142 2.799 2.224 2.989 + 1494TIP3 OH251143 1.786 1.963 3.094 + 1494TIP3 H151144 1.735 1.880 3.093 + 1494TIP3 H251145 1.869 1.936 3.051 + 1494TIP3 OH251146 2.079 1.353 2.686 + 1494TIP3 H151147 2.059 1.448 2.673 + 1494TIP3 H251148 2.003 1.313 2.638 + 1494TIP3 OH251149 2.200 1.813 3.073 + 1494TIP3 H151150 2.165 1.792 3.161 + 1494TIP3 H251151 2.120 1.796 3.020 + 1494TIP3 OH251152 2.451 1.716 2.958 + 1494TIP3 H151153 2.364 1.727 2.999 + 1494TIP3 H251154 2.496 1.658 3.022 + 1494TIP3 OH251155 2.640 1.566 3.137 + 1494TIP3 H151156 2.618 1.472 3.154 + 1494TIP3 H251157 2.618 1.610 3.221 + 1495TIP3 OH251158 1.655 1.708 3.078 + 1495TIP3 H151159 1.645 1.638 3.012 + 1495TIP3 H251160 1.632 1.661 3.161 + 1495TIP3 OH251161 2.055 1.308 2.976 + 1495TIP3 H151162 2.112 1.229 2.984 + 1495TIP3 H251163 2.053 1.322 2.880 + 1495TIP3 OH251164 2.152 1.494 3.158 + 1495TIP3 H151165 2.116 1.434 3.090 + 1495TIP3 H251166 2.082 1.561 3.165 + 1495TIP3 OH251167 2.057 3.197 1.512 + 1495TIP3 H151168 2.153 3.208 1.522 + 1495TIP3 H251169 2.043 3.242 1.427 + 1495TIP3 OH251170 1.448 2.638 1.463 + 1495TIP3 H151171 1.544 2.655 1.478 + 1495TIP3 H251172 1.450 2.558 1.407 + 1495TIP3 OH251173 1.346 3.157 1.939 + 1495TIP3 H151174 1.276 3.118 1.884 + 1495TIP3 H251175 1.358 3.087 2.007 + 1495TIP3 OH251176 1.385 2.959 2.137 + 1495TIP3 H151177 1.358 2.871 2.168 + 1495TIP3 H251178 1.423 2.992 2.220 + 1495TIP3 OH251179 3.144 3.082 2.436 + 1495TIP3 H151180 3.159 3.084 2.531 + 1495TIP3 H251181 3.227 3.118 2.402 + 1495TIP3 OH251182 3.130 3.029 2.731 + 1495TIP3 H151183 3.080 2.958 2.686 + 1495TIP3 H251184 3.188 2.975 2.787 + 1495TIP3 OH251185 2.932 2.582 3.150 + 1495TIP3 H151186 2.847 2.576 3.196 + 1495TIP3 H251187 2.980 2.652 3.198 + 1496TIP3 OH251188 3.071 2.463 1.727 + 1496TIP3 H151189 3.162 2.494 1.745 + 1496TIP3 H251190 3.061 2.398 1.800 + 1496TIP3 OH251191 3.117 2.258 1.924 + 1496TIP3 H151192 3.049 2.202 1.967 + 1496TIP3 H251193 3.184 2.270 1.994 + 1496TIP3 OH251194 3.092 2.509 2.425 + 1496TIP3 H151195 3.151 2.459 2.366 + 1496TIP3 H251196 3.099 2.599 2.389 + 1496TIP3 OH251197 2.961 2.801 2.646 + 1496TIP3 H151198 2.885 2.839 2.694 + 1496TIP3 H251199 2.917 2.764 2.567 + 1496TIP3 OH251200 3.144 2.203 1.583 + 1496TIP3 H151201 3.091 2.230 1.505 + 1496TIP3 H251202 3.129 2.278 1.643 + 1496TIP3 OH251203 2.973 1.958 1.410 + 1496TIP3 H151204 2.995 2.018 1.337 + 1496TIP3 H251205 2.945 1.877 1.362 + 1496TIP3 OH251206 2.912 2.071 2.007 + 1496TIP3 H151207 2.902 1.976 1.990 + 1496TIP3 H251208 2.872 2.081 2.096 + 1496TIP3 OH251209 1.395 2.294 2.378 + 1496TIP3 H151210 1.421 2.299 2.285 + 1496TIP3 H251211 1.482 2.272 2.419 + 1496TIP3 OH251212 2.972 2.265 2.922 + 1496TIP3 H151213 3.045 2.202 2.938 + 1496TIP3 H251214 3.019 2.347 2.901 + 1496TIP3 OH251215 3.127 2.075 3.044 + 1496TIP3 H151216 3.047 2.022 3.020 + 1496TIP3 H251217 3.197 2.007 3.039 + 1497TIP3 OH251218 2.917 1.693 1.329 + 1497TIP3 H151219 2.971 1.641 1.391 + 1497TIP3 H251220 2.835 1.642 1.320 + 1497TIP3 OH251221 2.898 1.821 1.826 + 1497TIP3 H151222 2.922 1.725 1.829 + 1497TIP3 H251223 2.977 1.858 1.784 + 1497TIP3 OH251224 2.920 1.878 2.368 + 1497TIP3 H151225 3.017 1.893 2.366 + 1497TIP3 H251226 2.903 1.887 2.463 + 1497TIP3 OH251227 2.935 1.952 2.649 + 1497TIP3 H151228 2.849 1.989 2.676 + 1497TIP3 H251229 2.986 2.032 2.630 + 1497TIP3 OH251230 1.387 1.828 3.019 + 1497TIP3 H151231 1.480 1.802 3.020 + 1497TIP3 H251232 1.342 1.742 3.023 + 1497TIP3 OH251233 3.198 1.369 3.181 + 1497TIP3 H151234 3.233 1.298 3.123 + 1497TIP3 H251235 3.195 1.445 3.120 + 1497TIP3 OH251236 2.946 1.541 1.822 + 1497TIP3 H151237 2.951 1.511 1.914 + 1497TIP3 H251238 2.865 1.493 1.791 + 1497TIP3 OH251239 1.463 1.661 2.298 + 1497TIP3 H151240 1.509 1.576 2.304 + 1497TIP3 H251241 1.532 1.721 2.333 + 1497TIP3 OH251242 1.317 1.929 2.402 + 1497TIP3 H151243 1.375 1.923 2.324 + 1497TIP3 H251244 1.356 2.005 2.447 + 1497TIP3 OH251245 3.130 1.569 3.002 + 1497TIP3 H151246 3.043 1.613 3.011 + 1497TIP3 H251247 3.115 1.518 2.921 + 1498TIP3 OH251248 3.141 1.587 1.492 + 1498TIP3 H151249 3.172 1.510 1.441 + 1498TIP3 H251250 3.221 1.643 1.495 + 1498TIP3 OH251251 1.367 1.569 1.816 + 1498TIP3 H151252 1.273 1.565 1.790 + 1498TIP3 H251253 1.409 1.619 1.744 + 1498TIP3 OH251254 2.830 3.093 2.017 + 1498TIP3 H151255 2.876 3.065 1.936 + 1498TIP3 H251256 2.903 3.124 2.072 + 1498TIP3 OH251257 1.372 1.452 2.623 + 1498TIP3 H151258 1.300 1.424 2.682 + 1498TIP3 H251259 1.321 1.503 2.556 + 1498TIP3 OH251260 1.571 2.760 3.087 + 1498TIP3 H151261 1.498 2.756 3.023 + 1498TIP3 H251262 1.524 2.754 3.171 + 1498TIP3 OH251263 1.853 2.848 2.658 + 1498TIP3 H151264 1.821 2.932 2.622 + 1498TIP3 H251265 1.948 2.856 2.637 + 1498TIP3 OH251266 2.299 2.999 2.964 + 1498TIP3 H151267 2.318 2.968 3.053 + 1498TIP3 H251268 2.387 3.028 2.932 + 1498TIP3 OH251269 2.536 3.136 2.881 + 1498TIP3 H151270 2.596 3.069 2.845 + 1498TIP3 H251271 2.575 3.152 2.967 + 1498TIP3 OH251272 3.009 1.393 2.796 + 1498TIP3 H151273 2.934 1.423 2.742 + 1498TIP3 H251274 3.029 1.304 2.760 + 1498TIP3 OH251275 1.592 3.156 2.691 + 1498TIP3 H151276 1.532 3.218 2.646 + 1498TIP3 H251277 1.556 3.157 2.780 + 1499TIP3 OH251278 1.843 3.129 2.548 + 1499TIP3 H151279 1.757 3.145 2.591 + 1499TIP3 H251280 1.844 3.198 2.478 + 1499TIP3 OH251281 2.317 3.132 2.501 + 1499TIP3 H151282 2.277 3.174 2.423 + 1499TIP3 H251283 2.322 3.207 2.563 + 1499TIP3 OH251284 2.550 3.008 2.599 + 1499TIP3 H151285 2.465 3.036 2.560 + 1499TIP3 H251286 2.604 3.087 2.586 + 1499TIP3 OH251287 2.807 3.176 2.614 + 1499TIP3 H151288 2.802 3.271 2.590 + 1499TIP3 H251289 2.830 3.138 2.527 + 1499TIP3 OH251290 1.550 3.034 2.385 + 1499TIP3 H151291 1.547 2.984 2.470 + 1499TIP3 H251292 1.625 2.989 2.341 + 1499TIP3 OH251293 1.751 2.907 2.231 + 1499TIP3 H151294 1.736 2.814 2.257 + 1499TIP3 H251295 1.843 2.921 2.261 + 1499TIP3 OH251296 2.030 2.956 2.317 + 1499TIP3 H151297 2.045 2.861 2.296 + 1499TIP3 H251298 2.034 2.951 2.414 + 1499TIP3 OH251299 2.366 1.544 2.254 + 1499TIP3 H151300 2.295 1.480 2.271 + 1499TIP3 H251301 2.413 1.503 2.181 + 1499TIP3 OH251302 2.856 1.341 2.292 + 1499TIP3 H151303 2.931 1.391 2.254 + 1499TIP3 H251304 2.781 1.376 2.240 + 1499TIP3 OH251305 3.065 1.454 2.083 + 1499TIP3 H151306 3.135 1.417 2.027 + 1499TIP3 H251307 3.093 1.547 2.092 + 1500TIP3 OH251308 1.594 1.396 2.001 + 1500TIP3 H151309 1.508 1.391 1.954 + 1500TIP3 H251310 1.630 1.307 1.982 + 1500TIP3 OH251311 1.480 1.350 1.598 + 1500TIP3 H151312 1.513 1.417 1.538 + 1500TIP3 H251313 1.427 1.400 1.661 + 1500TIP3 OH251314 2.045 1.395 1.993 + 1500TIP3 H151315 2.137 1.426 1.985 + 1500TIP3 H251316 2.036 1.384 2.089 + 1500TIP3 OH251317 2.611 1.399 2.134 + 1500TIP3 H151318 2.624 1.395 2.038 + 1500TIP3 H251319 2.559 1.318 2.150 + 1500TIP3 OH251320 2.713 1.402 1.733 + 1500TIP3 H151321 2.632 1.455 1.719 + 1500TIP3 H251322 2.676 1.313 1.742 + 1500TIP3 OH251323 1.494 2.961 1.708 + 1500TIP3 H151324 1.431 2.948 1.636 + 1500TIP3 H251325 1.493 3.057 1.715 + 1500TIP3 OH251326 1.650 1.561 1.426 + 1500TIP3 H151327 1.696 1.484 1.391 + 1500TIP3 H251328 1.705 1.582 1.503 + 1500TIP3 OH251329 2.159 1.563 1.695 + 1500TIP3 H151330 2.188 1.506 1.768 + 1500TIP3 H251331 2.175 1.650 1.732 + 1500TIP3 OH251332 2.362 3.144 1.519 + 1500TIP3 H151333 2.459 3.144 1.515 + 1500TIP3 H251334 2.342 3.078 1.452 + 1500TIP3 OH251335 3.013 3.046 1.778 + 1500TIP3 H151336 2.989 2.961 1.735 + 1500TIP3 H251337 3.007 3.107 1.703 + 1501TIP3 OH251338 1.575 1.440 2.958 + 1501TIP3 H151339 1.535 1.358 2.992 + 1501TIP3 H251340 1.667 1.426 2.984 + 1501TIP3 OH251341 1.813 1.378 3.129 + 1501TIP3 H151342 1.895 1.341 3.090 + 1501TIP3 H251343 1.778 1.299 3.175 + 1501TIP3 OH251344 1.639 3.057 1.387 + 1501TIP3 H151345 1.615 3.082 1.477 + 1501TIP3 H251346 1.714 2.998 1.402 + 1501TIP3 OH251347 2.624 1.283 3.137 + 1501TIP3 H151348 2.621 1.246 3.228 + 1501TIP3 H251349 2.720 1.288 3.122 + 1501TIP3 OH251350 2.948 2.967 3.032 + 1501TIP3 H151351 2.893 2.917 2.969 + 1501TIP3 H251352 2.953 3.051 2.985 + 1501TIP3 OH251353 4.214 2.194 2.340 + 1501TIP3 H151354 4.291 2.224 2.392 + 1501TIP3 H251355 4.248 2.200 2.250 + 1501TIP3 OH251356 3.515 2.193 2.503 + 1501TIP3 H151357 3.513 2.119 2.567 + 1501TIP3 H251358 3.586 2.247 2.540 + 1501TIP3 OH251359 3.588 2.655 2.369 + 1501TIP3 H151360 3.566 2.563 2.344 + 1501TIP3 H251361 3.681 2.644 2.391 + 1501TIP3 OH251362 3.280 1.997 1.892 + 1501TIP3 H151363 3.240 2.085 1.901 + 1501TIP3 H251364 3.208 1.947 1.851 + 1501TIP3 OH251365 3.361 2.243 2.079 + 1501TIP3 H151366 3.375 2.159 2.127 + 1501TIP3 H251367 3.445 2.253 2.031 + 1502TIP3 OH251368 4.121 2.489 2.395 + 1502TIP3 H151369 4.155 2.413 2.346 + 1502TIP3 H251370 4.195 2.511 2.453 + 1502TIP3 OH251371 3.747 1.719 2.154 + 1502TIP3 H151372 3.757 1.806 2.111 + 1502TIP3 H251373 3.708 1.668 2.079 + 1502TIP3 OH251374 3.411 1.993 2.203 + 1502TIP3 H151375 3.474 1.946 2.260 + 1502TIP3 H251376 3.420 1.944 2.119 + 1502TIP3 OH251377 3.950 2.129 2.149 + 1502TIP3 H151378 4.028 2.081 2.182 + 1502TIP3 H251379 3.902 2.059 2.102 + 1502TIP3 OH251380 3.627 1.591 2.566 + 1502TIP3 H151381 3.591 1.642 2.491 + 1502TIP3 H251382 3.559 1.608 2.635 + 1502TIP3 OH251383 3.913 2.379 2.577 + 1502TIP3 H151384 3.845 2.439 2.615 + 1502TIP3 H251385 3.982 2.443 2.553 + 1502TIP3 OH251386 3.583 1.803 2.362 + 1502TIP3 H151387 3.647 1.862 2.409 + 1502TIP3 H251388 3.641 1.767 2.292 + 1502TIP3 OH251389 3.717 2.574 2.659 + 1502TIP3 H151390 3.734 2.668 2.644 + 1502TIP3 H251391 3.635 2.578 2.711 + 1502TIP3 OH251392 3.348 2.545 1.741 + 1502TIP3 H151393 3.327 2.594 1.660 + 1502TIP3 H251394 3.363 2.616 1.808 + 1502TIP3 OH251395 4.268 2.240 1.738 + 1502TIP3 H151396 4.200 2.308 1.724 + 1502TIP3 H251397 4.329 2.258 1.667 + 1503TIP3 OH251398 4.289 2.078 1.461 + 1503TIP3 H151399 4.361 2.069 1.526 + 1503TIP3 H251400 4.294 1.995 1.412 + 1503TIP3 OH251401 3.757 2.317 2.042 + 1503TIP3 H151402 3.728 2.274 1.960 + 1503TIP3 H251403 3.824 2.254 2.075 + 1503TIP3 OH251404 3.898 2.660 2.314 + 1503TIP3 H151405 3.891 2.614 2.230 + 1503TIP3 H251406 3.973 2.614 2.355 + 1503TIP3 OH251407 3.814 2.195 2.387 + 1503TIP3 H151408 3.874 2.197 2.309 + 1503TIP3 H251409 3.851 2.266 2.443 + 1503TIP3 OH251410 3.593 2.267 2.786 + 1503TIP3 H151411 3.603 2.331 2.859 + 1503TIP3 H251412 3.497 2.259 2.779 + 1503TIP3 OH251413 4.253 2.842 1.959 + 1503TIP3 H151414 4.299 2.891 2.029 + 1503TIP3 H251415 4.200 2.912 1.917 + 1503TIP3 OH251416 3.711 2.860 2.960 + 1503TIP3 H151417 3.734 2.825 2.872 + 1503TIP3 H251418 3.635 2.806 2.985 + 1503TIP3 OH251419 3.650 2.192 1.794 + 1503TIP3 H151420 3.631 2.269 1.739 + 1503TIP3 H251421 3.582 2.129 1.766 + 1503TIP3 OH251422 3.256 2.460 2.666 + 1503TIP3 H151423 3.209 2.460 2.580 + 1503TIP3 H251424 3.268 2.365 2.683 + 1503TIP3 OH251425 3.265 2.760 2.358 + 1503TIP3 H151426 3.354 2.723 2.368 + 1503TIP3 H251427 3.255 2.812 2.439 + 1504TIP3 OH251428 4.181 3.121 1.813 + 1504TIP3 H151429 4.204 3.120 1.719 + 1504TIP3 H251430 4.210 3.208 1.843 + 1504TIP3 OH251431 3.573 3.035 1.979 + 1504TIP3 H151432 3.587 2.986 2.062 + 1504TIP3 H251433 3.492 2.994 1.945 + 1504TIP3 OH251434 3.466 2.622 2.799 + 1504TIP3 H151435 3.503 2.567 2.871 + 1504TIP3 H251436 3.403 2.561 2.755 + 1504TIP3 OH251437 3.825 1.452 2.350 + 1504TIP3 H151438 3.739 1.444 2.307 + 1504TIP3 H251439 3.812 1.532 2.403 + 1504TIP3 OH251440 4.234 1.393 2.792 + 1504TIP3 H151441 4.243 1.324 2.859 + 1504TIP3 H251442 4.142 1.379 2.763 + 1504TIP3 OH251443 4.227 1.679 1.459 + 1504TIP3 H151444 4.171 1.663 1.535 + 1504TIP3 H251445 4.197 1.609 1.399 + 1504TIP3 OH251446 3.780 1.941 2.509 + 1504TIP3 H151447 3.720 1.954 2.584 + 1504TIP3 H251448 3.788 2.032 2.472 + 1504TIP3 OH251449 3.774 1.946 1.998 + 1504TIP3 H151450 3.678 1.940 1.982 + 1504TIP3 H251451 3.808 1.933 1.908 + 1504TIP3 OH251452 4.248 2.033 1.911 + 1504TIP3 H151453 4.239 2.121 1.868 + 1504TIP3 H251454 4.343 2.020 1.891 + 1504TIP3 OH251455 4.258 2.029 3.030 + 1504TIP3 H151456 4.197 1.953 3.042 + 1504TIP3 H251457 4.343 1.983 3.027 + 1505TIP3 OH251458 3.516 1.958 2.693 + 1505TIP3 H151459 3.542 1.990 2.780 + 1505TIP3 H251460 3.482 1.869 2.713 + 1505TIP3 OH251461 3.863 1.719 1.351 + 1505TIP3 H151462 3.820 1.682 1.430 + 1505TIP3 H251463 3.788 1.737 1.293 + 1505TIP3 OH251464 3.200 1.705 2.057 + 1505TIP3 H151465 3.261 1.701 2.133 + 1505TIP3 H251466 3.250 1.667 1.984 + 1505TIP3 OH251467 3.361 1.749 1.629 + 1505TIP3 H151468 3.413 1.798 1.562 + 1505TIP3 H251469 3.289 1.813 1.646 + 1505TIP3 OH251470 4.353 2.069 2.629 + 1505TIP3 H151471 4.370 2.013 2.551 + 1505TIP3 H251472 4.271 2.030 2.663 + 1505TIP3 OH251473 4.045 1.673 2.120 + 1505TIP3 H151474 3.952 1.698 2.128 + 1505TIP3 H251475 4.086 1.737 2.182 + 1505TIP3 OH251476 3.507 1.831 1.968 + 1505TIP3 H151477 3.426 1.860 1.922 + 1505TIP3 H251478 3.534 1.752 1.918 + 1505TIP3 OH251479 3.875 1.860 1.731 + 1505TIP3 H151480 3.969 1.883 1.738 + 1505TIP3 H251481 3.841 1.921 1.663 + 1505TIP3 OH251482 3.724 1.985 1.513 + 1505TIP3 H151483 3.661 1.963 1.443 + 1505TIP3 H251484 3.803 2.004 1.462 + 1505TIP3 OH251485 3.579 2.465 3.009 + 1505TIP3 H151486 3.650 2.471 3.076 + 1505TIP3 H251487 3.501 2.458 3.068 + 1506TIP3 OH251488 4.142 1.898 2.244 + 1506TIP3 H151489 4.232 1.901 2.209 + 1506TIP3 H251490 4.160 1.917 2.338 + 1506TIP3 OH251491 3.687 1.602 1.905 + 1506TIP3 H151492 3.625 1.527 1.913 + 1506TIP3 H251493 3.756 1.567 1.847 + 1506TIP3 OH251494 4.049 1.795 2.515 + 1506TIP3 H151495 3.981 1.862 2.496 + 1506TIP3 H251496 4.099 1.837 2.588 + 1506TIP3 OH251497 4.072 2.433 1.700 + 1506TIP3 H151498 3.994 2.387 1.664 + 1506TIP3 H251499 4.049 2.443 1.795 + 1506TIP3 OH251500 3.579 2.388 2.280 + 1506TIP3 H151501 3.635 2.378 2.200 + 1506TIP3 H251502 3.589 2.301 2.322 + 1506TIP3 OH251503 4.287 2.575 1.597 + 1506TIP3 H151504 4.260 2.664 1.627 + 1506TIP3 H251505 4.211 2.522 1.629 + 1506TIP3 OH251506 3.303 2.215 2.806 + 1506TIP3 H151507 3.320 2.169 2.891 + 1506TIP3 H251508 3.243 2.154 2.760 + 1506TIP3 OH251509 4.001 2.152 3.011 + 1506TIP3 H151510 3.968 2.135 2.921 + 1506TIP3 H251511 4.097 2.145 2.997 + 1506TIP3 OH251512 3.814 2.714 2.003 + 1506TIP3 H151513 3.858 2.800 1.992 + 1506TIP3 H251514 3.723 2.735 1.979 + 1506TIP3 OH251515 3.416 2.194 1.466 + 1506TIP3 H151516 3.473 2.263 1.505 + 1506TIP3 H251517 3.328 2.221 1.498 + 1507TIP3 OH251518 3.994 2.483 1.962 + 1507TIP3 H151519 3.969 2.575 1.981 + 1507TIP3 H251520 3.925 2.434 2.009 + 1507TIP3 OH251521 4.016 2.916 2.608 + 1507TIP3 H151522 4.090 2.974 2.582 + 1507TIP3 H251523 4.061 2.849 2.664 + 1507TIP3 OH251524 3.859 3.005 1.928 + 1507TIP3 H151525 3.764 3.021 1.934 + 1507TIP3 H251526 3.896 3.093 1.948 + 1507TIP3 OH251527 3.438 1.677 2.764 + 1507TIP3 H151528 3.347 1.704 2.740 + 1507TIP3 H251529 3.422 1.591 2.807 + 1507TIP3 OH251530 3.410 2.859 2.606 + 1507TIP3 H151531 3.442 2.768 2.608 + 1507TIP3 H251532 3.443 2.889 2.691 + 1507TIP3 OH251533 3.994 2.724 1.309 + 1507TIP3 H151534 4.028 2.648 1.258 + 1507TIP3 H251535 3.957 2.679 1.387 + 1507TIP3 OH251536 3.886 2.667 1.584 + 1507TIP3 H151537 3.934 2.616 1.651 + 1507TIP3 H251538 3.899 2.759 1.614 + 1507TIP3 OH251539 3.566 2.415 1.620 + 1507TIP3 H151540 3.493 2.454 1.672 + 1507TIP3 H251541 3.613 2.496 1.591 + 1507TIP3 OH251542 4.334 1.707 2.671 + 1507TIP3 H151543 4.404 1.642 2.679 + 1507TIP3 H251544 4.267 1.659 2.621 + 1507TIP3 OH251545 4.169 2.834 1.636 + 1507TIP3 H151546 4.089 2.884 1.657 + 1507TIP3 H251547 4.209 2.889 1.567 + 1508TIP3 OH251548 4.147 1.793 1.842 + 1508TIP3 H151549 4.194 1.878 1.856 + 1508TIP3 H251550 4.112 1.782 1.932 + 1508TIP3 OH251551 4.163 1.895 2.760 + 1508TIP3 H151552 4.180 1.947 2.839 + 1508TIP3 H251553 4.234 1.828 2.762 + 1508TIP3 OH251554 4.189 1.500 1.960 + 1508TIP3 H151555 4.169 1.582 2.011 + 1508TIP3 H251556 4.273 1.526 1.917 + 1508TIP3 OH251557 3.894 2.940 1.641 + 1508TIP3 H151558 3.890 3.021 1.587 + 1508TIP3 H251559 3.882 2.975 1.732 + 1508TIP3 OH251560 3.768 1.607 1.590 + 1508TIP3 H151561 3.772 1.688 1.645 + 1508TIP3 H251562 3.853 1.565 1.611 + 1508TIP3 OH251563 3.611 2.696 1.497 + 1508TIP3 H151564 3.684 2.746 1.536 + 1508TIP3 H251565 3.660 2.646 1.429 + 1508TIP3 OH251566 3.424 1.915 1.410 + 1508TIP3 H151567 3.434 2.010 1.431 + 1508TIP3 H251568 3.339 1.914 1.364 + 1508TIP3 OH251569 3.531 1.416 2.286 + 1508TIP3 H151570 3.506 1.419 2.191 + 1508TIP3 H251571 3.487 1.335 2.317 + 1508TIP3 OH251572 3.407 2.769 1.915 + 1508TIP3 H151573 3.327 2.819 1.938 + 1508TIP3 H251574 3.442 2.821 1.841 + 1508TIP3 OH251575 3.343 3.060 3.031 + 1508TIP3 H151576 3.407 3.027 3.097 + 1508TIP3 H251577 3.308 2.975 2.996 + 1509TIP3 OH251578 3.833 2.982 3.198 + 1509TIP3 H151579 3.884 2.904 3.227 + 1509TIP3 H251580 3.798 2.946 3.114 + 1509TIP3 OH251581 4.230 2.888 1.341 + 1509TIP3 H151582 4.147 2.837 1.341 + 1509TIP3 H251583 4.293 2.815 1.326 + 1509TIP3 OH251584 3.339 2.424 3.142 + 1509TIP3 H151585 3.351 2.332 3.110 + 1509TIP3 H251586 3.264 2.452 3.086 + 1509TIP3 OH251587 3.763 2.465 1.342 + 1509TIP3 H151588 3.779 2.405 1.417 + 1509TIP3 H251589 3.848 2.461 1.295 + 1509TIP3 OH251590 3.981 2.444 3.071 + 1509TIP3 H151591 4.008 2.485 2.987 + 1509TIP3 H251592 4.012 2.352 3.059 + 1509TIP3 OH251593 4.262 2.596 1.298 + 1509TIP3 H151594 4.276 2.606 1.393 + 1509TIP3 H251595 4.243 2.501 1.291 + 1509TIP3 OH251596 3.427 2.136 3.058 + 1509TIP3 H151597 3.500 2.072 3.058 + 1509TIP3 H251598 3.422 2.156 3.153 + 1509TIP3 OH251599 3.871 2.270 1.574 + 1509TIP3 H151600 3.808 2.220 1.628 + 1509TIP3 H251601 3.902 2.201 1.512 + 1509TIP3 OH251602 3.795 2.051 2.802 + 1509TIP3 H151603 3.739 2.128 2.822 + 1509TIP3 H251604 3.850 2.086 2.731 + 1509TIP3 OH251605 3.979 2.071 1.404 + 1509TIP3 H151606 3.969 2.078 1.307 + 1509TIP3 H251607 4.075 2.085 1.414 + 1510TIP3 OH251608 4.275 2.298 3.176 + 1510TIP3 H151609 4.350 2.279 3.119 + 1510TIP3 H251610 4.268 2.215 3.226 + 1510TIP3 OH251611 3.858 1.780 2.917 + 1510TIP3 H151612 3.862 1.714 2.845 + 1510TIP3 H251613 3.838 1.862 2.868 + 1510TIP3 OH251614 3.887 1.621 2.657 + 1510TIP3 H151615 3.936 1.683 2.599 + 1510TIP3 H251616 3.795 1.625 2.622 + 1510TIP3 OH251617 4.073 2.171 2.694 + 1510TIP3 H151618 4.134 2.167 2.619 + 1510TIP3 H251619 4.025 2.253 2.675 + 1510TIP3 OH251620 3.674 1.961 3.097 + 1510TIP3 H151621 3.620 1.880 3.094 + 1510TIP3 H251622 3.754 1.933 3.049 + 1510TIP3 OH251623 3.973 1.361 2.693 + 1510TIP3 H151624 3.948 1.455 2.678 + 1510TIP3 H251625 3.904 1.316 2.641 + 1510TIP3 OH251626 4.106 1.805 3.071 + 1510TIP3 H151627 4.064 1.783 3.156 + 1510TIP3 H251628 4.032 1.786 3.010 + 1510TIP3 OH251629 3.539 1.708 3.076 + 1510TIP3 H151630 3.530 1.637 3.011 + 1510TIP3 H251631 3.518 1.661 3.160 + 1510TIP3 OH251632 3.944 1.308 2.979 + 1510TIP3 H151633 4.004 1.232 2.983 + 1510TIP3 H251634 3.941 1.324 2.883 + 1510TIP3 OH251635 4.036 1.488 3.172 + 1510TIP3 H151636 4.005 1.433 3.097 + 1510TIP3 H251637 3.973 1.562 3.170 + 1511TIP3 OH251638 3.956 3.194 1.513 + 1511TIP3 H151639 4.052 3.202 1.520 + 1511TIP3 H251640 3.940 3.243 1.431 + 1511TIP3 OH251641 3.334 2.637 1.465 + 1511TIP3 H151642 3.430 2.655 1.478 + 1511TIP3 H251643 3.336 2.558 1.407 + 1511TIP3 OH251644 3.233 3.157 1.938 + 1511TIP3 H151645 3.162 3.119 1.882 + 1511TIP3 H251646 3.244 3.088 2.006 + 1511TIP3 OH251647 3.272 2.959 2.135 + 1511TIP3 H151648 3.244 2.871 2.167 + 1511TIP3 H251649 3.302 2.997 2.219 + 1511TIP3 OH251650 3.280 2.292 2.376 + 1511TIP3 H151651 3.306 2.298 2.283 + 1511TIP3 H251652 3.367 2.271 2.417 + 1511TIP3 OH251653 3.273 1.828 3.014 + 1511TIP3 H151654 3.366 1.801 3.022 + 1511TIP3 H251655 3.227 1.742 3.024 + 1511TIP3 OH251656 3.351 1.658 2.296 + 1511TIP3 H151657 3.399 1.575 2.307 + 1511TIP3 H251658 3.415 1.722 2.332 + 1511TIP3 OH251659 3.205 1.927 2.403 + 1511TIP3 H151660 3.260 1.928 2.323 + 1511TIP3 H251661 3.238 2.005 2.449 + 1511TIP3 OH251662 3.252 1.563 1.808 + 1511TIP3 H151663 3.157 1.567 1.788 + 1511TIP3 H251664 3.292 1.623 1.742 + 1511TIP3 OH251665 3.255 1.448 2.621 + 1511TIP3 H151666 3.185 1.425 2.683 + 1511TIP3 H251667 3.207 1.505 2.559 + 1512TIP3 OH251668 3.452 2.777 3.093 + 1512TIP3 H151669 3.391 2.754 3.022 + 1512TIP3 H251670 3.406 2.745 3.172 + 1512TIP3 OH251671 3.736 2.870 2.648 + 1512TIP3 H151672 3.716 2.960 2.623 + 1512TIP3 H251673 3.834 2.870 2.641 + 1512TIP3 OH251674 4.195 3.034 2.949 + 1512TIP3 H151675 4.173 2.947 2.984 + 1512TIP3 H251676 4.288 3.021 2.927 + 1512TIP3 OH251677 3.486 3.170 2.688 + 1512TIP3 H151678 3.413 3.217 2.644 + 1512TIP3 H251679 3.445 3.150 2.773 + 1512TIP3 OH251680 3.737 3.200 2.530 + 1512TIP3 H151681 3.661 3.164 2.580 + 1512TIP3 H251682 3.697 3.212 2.443 + 1512TIP3 OH251683 4.189 3.122 2.502 + 1512TIP3 H151684 4.180 3.171 2.419 + 1512TIP3 H251685 4.266 3.164 2.542 + 1512TIP3 OH251686 3.448 3.046 2.390 + 1512TIP3 H151687 3.436 2.989 2.469 + 1512TIP3 H251688 3.510 2.992 2.338 + 1512TIP3 OH251689 3.635 2.906 2.237 + 1512TIP3 H151690 3.622 2.812 2.261 + 1512TIP3 H251691 3.728 2.918 2.263 + 1512TIP3 OH251692 3.910 2.959 2.325 + 1512TIP3 H151693 3.934 2.870 2.293 + 1512TIP3 H251694 3.932 2.949 2.419 + 1512TIP3 OH251695 4.250 1.463 2.264 + 1512TIP3 H151696 4.165 1.507 2.258 + 1512TIP3 H251697 4.297 1.504 2.190 + 1513TIP3 OH251698 3.481 1.416 2.005 + 1513TIP3 H151699 3.395 1.405 1.960 + 1513TIP3 H251700 3.521 1.328 1.990 + 1513TIP3 OH251701 3.367 1.363 1.595 + 1513TIP3 H151702 3.413 1.430 1.540 + 1513TIP3 H251703 3.319 1.418 1.658 + 1513TIP3 OH251704 3.942 1.381 2.012 + 1513TIP3 H151705 4.019 1.439 1.997 + 1513TIP3 H251706 3.910 1.411 2.098 + 1513TIP3 OH251707 3.381 2.961 1.709 + 1513TIP3 H151708 3.317 2.947 1.637 + 1513TIP3 H251709 3.378 3.057 1.716 + 1513TIP3 OH251710 3.532 1.545 1.435 + 1513TIP3 H151711 3.593 1.492 1.382 + 1513TIP3 H251712 3.592 1.580 1.504 + 1513TIP3 OH251713 4.061 1.565 1.694 + 1513TIP3 H151714 4.069 1.510 1.773 + 1513TIP3 H251715 4.060 1.654 1.733 + 1513TIP3 OH251716 4.265 3.123 1.518 + 1513TIP3 H151717 4.351 3.162 1.498 + 1513TIP3 H251718 4.248 3.066 1.441 + 1513TIP3 OH251719 3.461 1.439 2.955 + 1513TIP3 H151720 3.420 1.359 2.992 + 1513TIP3 H251721 3.553 1.427 2.984 + 1513TIP3 OH251722 3.699 1.377 3.130 + 1513TIP3 H151723 3.781 1.341 3.092 + 1513TIP3 H251724 3.662 1.298 3.173 + 1513TIP3 OH251725 3.523 3.055 1.387 + 1513TIP3 H151726 3.500 3.083 1.477 + 1513TIP3 H251727 3.600 2.998 1.402 + 1514TIP3 OH251728 -3.159 4.202 2.012 + 1514TIP3 H151729 -3.187 4.295 2.013 + 1514TIP3 H251730 -3.233 4.162 1.965 + 1514TIP3 OH251731 -3.280 4.133 2.340 + 1514TIP3 H151732 -3.275 4.080 2.421 + 1514TIP3 H251733 -3.304 4.068 2.273 + 1514TIP3 OH251734 -4.021 4.075 2.497 + 1514TIP3 H151735 -4.034 4.008 2.566 + 1514TIP3 H251736 -3.970 4.140 2.546 + 1514TIP3 OH251737 -4.212 3.903 1.785 + 1514TIP3 H151738 -4.245 3.988 1.817 + 1514TIP3 H251739 -4.293 3.854 1.770 + 1514TIP3 OH251740 -4.194 4.120 2.052 + 1514TIP3 H151741 -4.195 4.057 2.125 + 1514TIP3 H251742 -4.100 4.143 2.051 + 1514TIP3 OH251743 -2.559 3.521 2.458 + 1514TIP3 H151744 -2.536 3.584 2.528 + 1514TIP3 H251745 -2.500 3.551 2.387 + 1514TIP3 OH251746 -3.095 3.803 2.445 + 1514TIP3 H151747 -3.084 3.706 2.449 + 1514TIP3 H251748 -3.103 3.817 2.350 + 1514TIP3 OH251749 -3.796 3.605 2.151 + 1514TIP3 H151750 -3.784 3.692 2.108 + 1514TIP3 H251751 -3.836 3.554 2.078 + 1514TIP3 OH251752 -3.030 3.597 1.961 + 1514TIP3 H151753 -2.966 3.569 2.029 + 1514TIP3 H251754 -2.976 3.654 1.904 + 1514TIP3 OH251755 -4.145 3.874 2.203 + 1514TIP3 H151756 -4.080 3.843 2.269 + 1514TIP3 H251757 -4.117 3.822 2.125 + 1515TIP3 OH251758 -3.587 4.017 2.148 + 1515TIP3 H151759 -3.520 3.959 2.189 + 1515TIP3 H251760 -3.645 3.953 2.104 + 1515TIP3 OH251761 -2.487 3.659 2.706 + 1515TIP3 H151762 -2.544 3.732 2.676 + 1515TIP3 H251763 -2.507 3.658 2.801 + 1515TIP3 OH251764 -3.919 3.485 2.568 + 1515TIP3 H151765 -3.960 3.537 2.497 + 1515TIP3 H251766 -3.981 3.503 2.642 + 1515TIP3 OH251767 -3.647 4.266 2.546 + 1515TIP3 H151768 -3.728 4.317 2.556 + 1515TIP3 H251769 -3.582 4.338 2.539 + 1515TIP3 OH251770 -2.839 3.544 2.183 + 1515TIP3 H151771 -2.881 3.494 2.254 + 1515TIP3 H251772 -2.786 3.609 2.233 + 1515TIP3 OH251773 -3.959 3.689 2.362 + 1515TIP3 H151774 -3.897 3.748 2.410 + 1515TIP3 H251775 -3.899 3.654 2.292 + 1515TIP3 OH251776 -2.819 3.456 2.570 + 1515TIP3 H151777 -2.895 3.501 2.530 + 1515TIP3 H251778 -2.746 3.481 2.510 + 1515TIP3 OH251779 -3.503 3.233 2.276 + 1515TIP3 H151780 -3.530 3.139 2.273 + 1515TIP3 H251781 -3.585 3.274 2.313 + 1515TIP3 OH251782 -3.308 4.143 1.751 + 1515TIP3 H151783 -3.372 4.179 1.688 + 1515TIP3 H251784 -3.229 4.135 1.694 + 1515TIP3 OH251785 -3.269 3.941 1.471 + 1515TIP3 H151786 -3.197 3.980 1.524 + 1515TIP3 H251787 -3.216 3.890 1.407 + 1516TIP3 OH251788 -2.555 4.055 2.576 + 1516TIP3 H151789 -2.620 4.127 2.589 + 1516TIP3 H251790 -2.504 4.094 2.502 + 1516TIP3 OH251791 -2.937 4.139 1.852 + 1516TIP3 H151792 -3.001 4.162 1.922 + 1516TIP3 H251793 -2.869 4.090 1.901 + 1516TIP3 OH251794 -2.963 3.980 2.744 + 1516TIP3 H151795 -2.960 4.056 2.805 + 1516TIP3 H251796 -3.018 4.018 2.674 + 1516TIP3 OH251797 -3.771 4.217 2.042 + 1516TIP3 H151798 -3.799 4.183 1.955 + 1516TIP3 H251799 -3.701 4.154 2.067 + 1516TIP3 OH251800 -3.729 4.073 2.380 + 1516TIP3 H151801 -3.667 4.079 2.305 + 1516TIP3 H251802 -3.697 4.144 2.440 + 1516TIP3 OH251803 -3.058 4.080 1.614 + 1516TIP3 H151804 -2.999 4.102 1.689 + 1516TIP3 H251805 -3.007 4.122 1.539 + 1516TIP3 OH251806 -3.950 4.150 2.778 + 1516TIP3 H151807 -3.949 4.205 2.859 + 1516TIP3 H251808 -4.046 4.142 2.766 + 1516TIP3 OH251809 -2.725 3.255 1.546 + 1516TIP3 H151810 -2.794 3.262 1.613 + 1516TIP3 H251811 -2.677 3.338 1.558 + 1516TIP3 OH251812 -3.894 4.085 1.794 + 1516TIP3 H151813 -3.911 4.164 1.740 + 1516TIP3 H251814 -3.964 4.025 1.764 + 1516TIP3 OH251815 -4.221 4.264 2.669 + 1516TIP3 H151816 -4.257 4.320 2.599 + 1516TIP3 H251817 -4.287 4.268 2.739 + 1517TIP3 OH251818 -2.763 3.838 2.978 + 1517TIP3 H151819 -2.815 3.875 2.906 + 1517TIP3 H251820 -2.759 3.744 2.951 + 1517TIP3 OH251821 -3.748 3.348 2.365 + 1517TIP3 H151822 -3.833 3.340 2.319 + 1517TIP3 H251823 -3.768 3.421 2.426 + 1517TIP3 OH251824 -3.311 3.303 2.729 + 1517TIP3 H151825 -3.260 3.254 2.797 + 1517TIP3 H251826 -3.403 3.275 2.746 + 1517TIP3 OH251827 -2.994 3.685 2.783 + 1517TIP3 H151828 -3.055 3.670 2.859 + 1517TIP3 H251829 -3.002 3.781 2.767 + 1517TIP3 OH251830 -2.910 4.175 1.410 + 1517TIP3 H151831 -2.914 4.159 1.314 + 1517TIP3 H251832 -2.822 4.219 1.413 + 1517TIP3 OH251833 -3.332 3.544 1.459 + 1517TIP3 H151834 -3.398 3.563 1.527 + 1517TIP3 H251835 -3.383 3.493 1.395 + 1517TIP3 OH251836 -3.762 3.826 2.512 + 1517TIP3 H151837 -3.826 3.837 2.585 + 1517TIP3 H251838 -3.757 3.917 2.474 + 1517TIP3 OH251839 -3.770 3.832 1.997 + 1517TIP3 H151840 -3.866 3.831 1.979 + 1517TIP3 H251841 -3.735 3.819 1.907 + 1517TIP3 OH251842 -3.208 3.897 1.875 + 1517TIP3 H151843 -3.251 3.976 1.838 + 1517TIP3 H251844 -3.137 3.881 1.810 + 1517TIP3 OH251845 -3.286 3.920 3.016 + 1517TIP3 H151846 -3.337 3.844 3.050 + 1517TIP3 H251847 -3.198 3.905 3.055 + 1518TIP3 OH251848 -3.119 3.819 2.146 + 1518TIP3 H151849 -3.147 3.878 2.073 + 1518TIP3 H251850 -3.103 3.737 2.096 + 1518TIP3 OH251851 -4.007 3.834 2.688 + 1518TIP3 H151852 -4.029 3.895 2.761 + 1518TIP3 H251853 -4.047 3.752 2.721 + 1518TIP3 OH251854 -3.685 3.598 1.353 + 1518TIP3 H151855 -3.731 3.562 1.431 + 1518TIP3 H251856 -3.759 3.623 1.296 + 1518TIP3 OH251857 -4.326 3.602 2.060 + 1518TIP3 H151858 -4.296 3.584 2.152 + 1518TIP3 H251859 -4.279 3.536 2.010 + 1518TIP3 OH251860 -4.207 3.642 1.638 + 1518TIP3 H151861 -4.148 3.674 1.567 + 1518TIP3 H251862 -4.291 3.683 1.612 + 1518TIP3 OH251863 -3.225 3.997 2.595 + 1518TIP3 H151864 -3.170 3.930 2.548 + 1518TIP3 H251865 -3.252 3.947 2.673 + 1518TIP3 OH251866 -3.502 3.590 2.089 + 1518TIP3 H151867 -3.593 3.594 2.125 + 1518TIP3 H251868 -3.449 3.576 2.170 + 1518TIP3 OH251869 -4.043 3.719 1.964 + 1518TIP3 H151870 -4.113 3.741 1.900 + 1518TIP3 H251871 -4.007 3.637 1.927 + 1518TIP3 OH251872 -3.664 3.739 1.726 + 1518TIP3 H151873 -3.571 3.764 1.742 + 1518TIP3 H251874 -3.696 3.807 1.664 + 1518TIP3 OH251875 -3.057 3.501 2.397 + 1518TIP3 H151876 -3.117 3.505 2.474 + 1518TIP3 H251877 -3.121 3.477 2.327 + 1519TIP3 OH251878 -3.823 3.872 1.514 + 1519TIP3 H151879 -3.883 3.845 1.443 + 1519TIP3 H251880 -3.743 3.896 1.464 + 1519TIP3 OH251881 -3.963 4.308 2.999 + 1519TIP3 H151882 -3.898 4.357 3.054 + 1519TIP3 H251883 -4.040 4.306 3.059 + 1519TIP3 OH251884 -3.387 3.845 2.277 + 1519TIP3 H151885 -3.310 3.803 2.236 + 1519TIP3 H251886 -3.401 3.789 2.356 + 1519TIP3 OH251887 -3.872 3.483 1.910 + 1519TIP3 H151888 -3.922 3.400 1.911 + 1519TIP3 H251889 -3.798 3.463 1.853 + 1519TIP3 OH251890 -3.491 3.695 2.506 + 1519TIP3 H151891 -3.569 3.753 2.507 + 1519TIP3 H251892 -3.442 3.723 2.586 + 1519TIP3 OH251893 -3.530 4.365 1.728 + 1519TIP3 H151894 -3.557 4.302 1.658 + 1519TIP3 H251895 -3.463 4.319 1.779 + 1519TIP3 OH251896 -2.730 4.266 2.564 + 1519TIP3 H151897 -2.705 4.312 2.481 + 1519TIP3 H251898 -2.826 4.256 2.545 + 1519TIP3 OH251899 -3.078 3.558 1.541 + 1519TIP3 H151900 -3.163 3.587 1.502 + 1519TIP3 H251901 -3.040 3.644 1.569 + 1519TIP3 OH251902 -2.988 3.802 1.684 + 1519TIP3 H151903 -2.898 3.789 1.719 + 1519TIP3 H251904 -2.977 3.883 1.631 + 1519TIP3 OH251905 -3.974 4.214 2.227 + 1519TIP3 H151906 -3.886 4.233 2.188 + 1519TIP3 H251907 -3.950 4.167 2.309 + 1520TIP3 OH251908 -4.207 4.017 2.811 + 1520TIP3 H151909 -4.232 4.053 2.898 + 1520TIP3 H251910 -4.280 4.050 2.756 + 1520TIP3 OH251911 -3.541 4.051 3.007 + 1520TIP3 H151912 -3.580 4.026 2.921 + 1520TIP3 H251913 -3.447 4.028 2.993 + 1520TIP3 OH251914 -2.537 3.800 1.654 + 1520TIP3 H151915 -2.591 3.787 1.573 + 1520TIP3 H251916 -2.521 3.897 1.642 + 1520TIP3 OH251917 -2.989 4.180 2.432 + 1520TIP3 H151918 -3.080 4.183 2.398 + 1520TIP3 H251919 -2.941 4.135 2.361 + 1520TIP3 OH251920 -4.158 4.098 1.477 + 1520TIP3 H151921 -4.084 4.149 1.514 + 1520TIP3 H251922 -4.230 4.162 1.492 + 1520TIP3 OH251923 -4.104 3.565 2.763 + 1520TIP3 H151924 -4.185 3.618 2.769 + 1520TIP3 H251925 -4.124 3.485 2.815 + 1520TIP3 OH251926 -3.959 -4.393 1.638 + 1520TIP3 H151927 -4.051 -4.358 1.644 + 1520TIP3 H251928 -3.911 -4.312 1.616 + 1520TIP3 OH251929 -3.207 3.545 2.618 + 1520TIP3 H151930 -3.150 3.579 2.690 + 1520TIP3 H251931 -3.259 3.476 2.663 + 1520TIP3 OH251932 -3.397 3.687 1.839 + 1520TIP3 H151933 -3.323 3.750 1.856 + 1520TIP3 H251934 -3.425 3.666 1.930 + 1520TIP3 OH251935 -3.364 3.789 2.759 + 1520TIP3 H151936 -3.364 3.841 2.841 + 1520TIP3 H251937 -3.315 3.711 2.786 + 1521TIP3 OH251938 -3.778 3.495 1.597 + 1521TIP3 H151939 -3.764 3.579 1.646 + 1521TIP3 H251940 -3.697 3.446 1.614 + 1521TIP3 OH251941 -2.741 3.583 2.846 + 1521TIP3 H151942 -2.837 3.597 2.831 + 1521TIP3 H251943 -2.714 3.565 2.755 + 1521TIP3 OH251944 -2.889 3.966 2.242 + 1521TIP3 H151945 -2.971 3.919 2.220 + 1521TIP3 H251946 -2.841 3.899 2.295 + 1521TIP3 OH251947 -4.115 3.797 1.414 + 1521TIP3 H151948 -4.109 3.892 1.433 + 1521TIP3 H251949 -4.195 3.788 1.361 + 1521TIP3 OH251950 -4.022 3.292 2.282 + 1521TIP3 H151951 -4.060 3.295 2.192 + 1521TIP3 H251952 -4.068 3.216 2.321 + 1521TIP3 OH251953 -4.214 4.329 3.124 + 1521TIP3 H151954 -4.223 4.234 3.107 + 1521TIP3 H251955 -4.307 4.352 3.103 + 1521TIP3 OH251956 -3.585 4.329 3.045 + 1521TIP3 H151957 -3.585 4.345 2.948 + 1521TIP3 H251958 -3.552 4.237 3.049 + 1521TIP3 OH251959 -2.985 -4.376 2.819 + 1521TIP3 H151960 -2.906 -4.332 2.785 + 1521TIP3 H251961 -3.053 -4.311 2.800 + 1521TIP3 OH251962 -4.124 4.039 3.078 + 1521TIP3 H151963 -4.055 3.971 3.065 + 1521TIP3 H251964 -4.138 4.040 3.173 + 1521TIP3 OH251965 -3.661 4.161 1.570 + 1521TIP3 H151966 -3.727 4.121 1.628 + 1521TIP3 H251967 -3.647 4.091 1.503 + 1522TIP3 OH251968 -3.740 3.935 2.810 + 1522TIP3 H151969 -3.807 4.005 2.822 + 1522TIP3 H251970 -3.685 3.972 2.739 + 1522TIP3 OH251971 -3.578 3.954 1.397 + 1522TIP3 H151972 -3.580 3.973 1.301 + 1522TIP3 H251973 -3.483 3.958 1.415 + 1522TIP3 OH251974 -3.218 4.216 3.157 + 1522TIP3 H151975 -3.131 4.195 3.123 + 1522TIP3 H251976 -3.252 4.131 3.185 + 1522TIP3 OH251977 -2.663 4.219 1.301 + 1522TIP3 H151978 -2.601 4.172 1.244 + 1522TIP3 H251979 -2.613 4.298 1.327 + 1522TIP3 OH251980 -3.690 3.663 2.915 + 1522TIP3 H151981 -3.684 3.599 2.842 + 1522TIP3 H251982 -3.713 3.745 2.867 + 1522TIP3 OH251983 -3.655 3.507 2.657 + 1522TIP3 H151984 -3.605 3.565 2.596 + 1522TIP3 H251985 -3.748 3.515 2.625 + 1522TIP3 OH251986 -3.504 4.067 2.690 + 1522TIP3 H151987 -3.420 4.057 2.642 + 1522TIP3 H251988 -3.542 4.148 2.650 + 1522TIP3 OH251989 -3.043 3.849 3.175 + 1522TIP3 H151990 -3.023 3.756 3.195 + 1522TIP3 H251991 -2.954 3.887 3.174 + 1522TIP3 OH251992 -2.947 4.136 3.013 + 1522TIP3 H151993 -2.971 4.208 2.950 + 1522TIP3 H251994 -2.856 4.118 2.984 + 1522TIP3 OH251995 -3.874 3.849 3.102 + 1522TIP3 H151996 -3.929 3.769 3.091 + 1522TIP3 H251997 -3.796 3.826 3.049 + 1523TIP3 OH251998 -3.584 3.241 2.692 + 1523TIP3 H151999 -3.601 3.336 2.677 + 1523TIP3 H252000 -3.659 3.202 2.642 + 1523TIP3 OH252001 -3.457 3.700 3.073 + 1523TIP3 H152002 -3.491 3.681 3.162 + 1523TIP3 H252003 -3.537 3.682 3.020 + 1523TIP3 OH252004 -3.207 3.603 2.959 + 1523TIP3 H152005 -3.294 3.613 3.003 + 1523TIP3 H252006 -3.160 3.544 3.020 + 1523TIP3 OH252007 -3.021 3.453 3.132 + 1523TIP3 H152008 -3.037 3.358 3.151 + 1523TIP3 H252009 -3.038 3.496 3.218 + 1523TIP3 OH252010 -4.014 3.599 3.078 + 1523TIP3 H152011 -4.018 3.527 3.013 + 1523TIP3 H252012 -4.033 3.551 3.161 + 1523TIP3 OH252013 -3.603 3.192 2.977 + 1523TIP3 H152014 -3.543 3.116 2.983 + 1523TIP3 H252015 -3.604 3.208 2.880 + 1523TIP3 OH252016 -3.506 3.378 3.161 + 1523TIP3 H152017 -3.541 3.319 3.091 + 1523TIP3 H252018 -3.573 3.448 3.166 + 1523TIP3 OH252019 -2.567 4.364 1.761 + 1523TIP3 H152020 -2.474 4.361 1.731 + 1523TIP3 H252021 -2.581 4.274 1.796 + 1523TIP3 OH252022 -2.529 4.130 1.926 + 1523TIP3 H152023 -2.608 4.088 1.965 + 1523TIP3 H252024 -2.474 4.152 2.003 + 1523TIP3 OH252025 -2.514 4.075 1.592 + 1523TIP3 H152026 -2.527 4.104 1.500 + 1523TIP3 H252027 -2.484 4.156 1.633 + 1524TIP3 OH252028 -2.686 3.842 1.410 + 1524TIP3 H152029 -2.663 3.909 1.344 + 1524TIP3 H252030 -2.707 3.764 1.355 + 1524TIP3 OH252031 -2.759 3.964 1.998 + 1524TIP3 H152032 -2.760 3.868 1.985 + 1524TIP3 H252033 -2.794 3.972 2.089 + 1524TIP3 OH252034 -4.246 4.217 2.382 + 1524TIP3 H152035 -4.229 4.177 2.296 + 1524TIP3 H252036 -4.182 4.171 2.440 + 1524TIP3 OH252037 -2.671 4.160 2.919 + 1524TIP3 H152038 -2.599 4.101 2.948 + 1524TIP3 H252039 -2.627 4.244 2.897 + 1524TIP3 OH252040 -2.529 3.965 3.037 + 1524TIP3 H152041 -2.610 3.913 3.019 + 1524TIP3 H252042 -2.461 3.896 3.041 + 1524TIP3 OH252043 -2.741 3.576 1.330 + 1524TIP3 H152044 -2.682 3.527 1.390 + 1524TIP3 H252045 -2.819 3.520 1.322 + 1524TIP3 OH252046 -2.754 3.703 1.826 + 1524TIP3 H152047 -2.731 3.608 1.828 + 1524TIP3 H252048 -2.674 3.741 1.785 + 1524TIP3 OH252049 -2.737 3.765 2.367 + 1524TIP3 H152050 -2.641 3.779 2.364 + 1524TIP3 H252051 -2.752 3.773 2.463 + 1524TIP3 OH252052 -2.720 3.837 2.649 + 1524TIP3 H152053 -2.806 3.876 2.675 + 1524TIP3 H252054 -2.669 3.917 2.626 + 1524TIP3 OH252055 -4.296 3.699 2.976 + 1524TIP3 H152056 -4.208 3.688 3.015 + 1524TIP3 H252057 -4.356 3.654 3.037 + 1525TIP3 OH252058 -2.463 3.253 3.179 + 1525TIP3 H152059 -2.422 3.184 3.124 + 1525TIP3 H252060 -2.461 3.330 3.120 + 1525TIP3 OH252061 -2.734 3.405 1.816 + 1525TIP3 H152062 -2.703 3.390 1.908 + 1525TIP3 H252063 -2.814 3.352 1.816 + 1525TIP3 OH252064 -4.194 3.552 2.310 + 1525TIP3 H152065 -4.158 3.464 2.326 + 1525TIP3 H252066 -4.123 3.609 2.345 + 1525TIP3 OH252067 -4.333 3.807 2.403 + 1525TIP3 H152068 -4.280 3.780 2.327 + 1525TIP3 H252069 -4.324 3.903 2.400 + 1525TIP3 OH252070 -2.526 3.458 3.003 + 1525TIP3 H152071 -2.613 3.500 3.011 + 1525TIP3 H252072 -2.539 3.403 2.923 + 1525TIP3 OH252073 -2.522 3.467 1.493 + 1525TIP3 H152074 -2.484 3.393 1.442 + 1525TIP3 H252075 -2.446 3.527 1.502 + 1525TIP3 OH252076 -4.317 3.429 1.764 + 1525TIP3 H152077 -4.401 3.459 1.726 + 1525TIP3 H252078 -4.257 3.500 1.729 + 1525TIP3 OH252079 -4.294 3.322 2.595 + 1525TIP3 H152080 -4.359 3.319 2.669 + 1525TIP3 H252081 -4.337 3.377 2.527 + 1525TIP3 OH252082 -2.641 3.280 2.801 + 1525TIP3 H152083 -2.720 3.303 2.749 + 1525TIP3 H252084 -2.619 3.191 2.767 + 1525TIP3 OH252085 -3.289 3.428 2.234 + 1525TIP3 H152086 -3.359 3.362 2.250 + 1525TIP3 H252087 -3.224 3.379 2.180 + 1526TIP3 OH252088 -2.799 3.228 2.290 + 1526TIP3 H152089 -2.723 3.278 2.256 + 1526TIP3 H252090 -2.872 3.270 2.243 + 1526TIP3 OH252091 -2.602 3.346 2.067 + 1526TIP3 H152092 -2.525 3.303 2.026 + 1526TIP3 H252093 -2.566 3.436 2.084 + 1526TIP3 OH252094 -4.104 3.288 1.999 + 1526TIP3 H152095 -4.180 3.261 1.946 + 1526TIP3 H252096 -4.047 3.210 1.992 + 1526TIP3 OH252097 -4.181 3.249 1.584 + 1526TIP3 H152098 -4.131 3.316 1.533 + 1526TIP3 H252099 -4.234 3.306 1.642 + 1526TIP3 OH252100 -3.594 3.284 1.986 + 1526TIP3 H152101 -3.514 3.336 2.002 + 1526TIP3 H252102 -3.627 3.277 2.076 + 1526TIP3 OH252103 -3.064 3.283 2.124 + 1526TIP3 H152104 -3.020 3.260 2.041 + 1526TIP3 H252105 -3.092 3.196 2.157 + 1526TIP3 OH252106 -4.006 3.435 1.438 + 1526TIP3 H152107 -3.948 3.379 1.384 + 1526TIP3 H252108 -3.945 3.466 1.507 + 1526TIP3 OH252109 -3.438 3.431 1.715 + 1526TIP3 H152110 -3.491 3.381 1.779 + 1526TIP3 H252111 -3.465 3.522 1.736 + 1526TIP3 OH252112 -4.080 3.326 2.953 + 1526TIP3 H152113 -4.125 3.250 2.994 + 1526TIP3 H252114 -3.989 3.313 2.985 + 1526TIP3 OH252115 -3.845 3.263 3.129 + 1526TIP3 H152116 -3.763 3.227 3.091 + 1526TIP3 H252117 -3.879 3.185 3.176 + 1527TIP3 OH252118 -3.032 3.171 3.143 + 1527TIP3 H152119 -3.030 3.131 3.232 + 1527TIP3 H252120 -2.937 3.172 3.120 + 1527TIP3 OH252121 -1.273 4.205 2.011 + 1527TIP3 H152122 -1.305 4.296 2.008 + 1527TIP3 H252123 -1.346 4.159 1.967 + 1527TIP3 OH252124 -1.390 4.133 2.339 + 1527TIP3 H152125 -1.389 4.079 2.419 + 1527TIP3 H252126 -1.418 4.069 2.272 + 1527TIP3 OH252127 -2.148 4.081 2.499 + 1527TIP3 H152128 -2.149 4.008 2.563 + 1527TIP3 H252129 -2.075 4.134 2.533 + 1527TIP3 OH252130 -2.381 3.883 1.896 + 1527TIP3 H152131 -2.419 3.973 1.898 + 1527TIP3 H252132 -2.448 3.836 1.846 + 1527TIP3 OH252133 -2.283 4.135 2.083 + 1527TIP3 H152134 -2.283 4.052 2.135 + 1527TIP3 H252135 -2.207 4.118 2.026 + 1527TIP3 OH252136 -0.675 3.523 2.458 + 1527TIP3 H152137 -0.648 3.584 2.529 + 1527TIP3 H252138 -0.614 3.549 2.387 + 1527TIP3 OH252139 -1.209 3.802 2.447 + 1527TIP3 H152140 -1.196 3.705 2.446 + 1527TIP3 H252141 -1.219 3.820 2.352 + 1527TIP3 OH252142 -1.914 3.605 2.154 + 1527TIP3 H152143 -1.899 3.690 2.108 + 1527TIP3 H252144 -1.948 3.552 2.079 + 1527TIP3 OH252145 -1.128 3.624 1.985 + 1527TIP3 H152146 -1.070 3.580 2.050 + 1527TIP3 H252147 -1.063 3.667 1.928 + 1528TIP3 OH252148 -2.247 3.876 2.204 + 1528TIP3 H152149 -2.182 3.830 2.259 + 1528TIP3 H252150 -2.237 3.829 2.119 + 1528TIP3 OH252151 -1.703 4.019 2.151 + 1528TIP3 H152152 -1.636 3.960 2.191 + 1528TIP3 H252153 -1.758 3.955 2.101 + 1528TIP3 OH252154 -0.602 3.659 2.707 + 1528TIP3 H152155 -0.661 3.731 2.678 + 1528TIP3 H252156 -0.620 3.657 2.802 + 1528TIP3 OH252157 -2.034 3.484 2.568 + 1528TIP3 H152158 -2.074 3.535 2.496 + 1528TIP3 H252159 -2.100 3.500 2.639 + 1528TIP3 OH252160 -1.762 4.266 2.547 + 1528TIP3 H152161 -1.844 4.319 2.550 + 1528TIP3 H252162 -1.697 4.338 2.536 + 1528TIP3 OH252163 -0.946 3.548 2.187 + 1528TIP3 H152164 -0.981 3.483 2.249 + 1528TIP3 H252165 -0.894 3.606 2.245 + 1528TIP3 OH252166 -2.073 3.689 2.363 + 1528TIP3 H152167 -2.009 3.747 2.409 + 1528TIP3 H252168 -2.016 3.653 2.291 + 1528TIP3 OH252169 -0.936 3.472 2.573 + 1528TIP3 H152170 -1.013 3.499 2.518 + 1528TIP3 H252171 -0.862 3.482 2.511 + 1528TIP3 OH252172 -1.619 3.234 2.278 + 1528TIP3 H152173 -1.641 3.139 2.270 + 1528TIP3 H252174 -1.702 3.270 2.314 + 1528TIP3 OH252175 -1.423 4.145 1.751 + 1528TIP3 H152176 -1.488 4.179 1.689 + 1528TIP3 H252177 -1.346 4.134 1.692 + 1529TIP3 OH252178 -1.381 3.942 1.469 + 1529TIP3 H152179 -1.307 3.979 1.522 + 1529TIP3 H252180 -1.332 3.891 1.403 + 1529TIP3 OH252181 -0.669 4.056 2.576 + 1529TIP3 H152182 -0.737 4.127 2.585 + 1529TIP3 H252183 -0.618 4.092 2.500 + 1529TIP3 OH252184 -1.049 4.142 1.853 + 1529TIP3 H152185 -1.117 4.162 1.921 + 1529TIP3 H252186 -0.985 4.089 1.903 + 1529TIP3 OH252187 -1.077 3.969 2.748 + 1529TIP3 H152188 -1.076 4.045 2.809 + 1529TIP3 H252189 -1.134 4.005 2.677 + 1529TIP3 OH252190 -1.900 4.207 2.047 + 1529TIP3 H152191 -1.919 4.182 1.955 + 1529TIP3 H252192 -1.820 4.154 2.066 + 1529TIP3 OH252193 -1.842 4.065 2.389 + 1529TIP3 H152194 -1.788 4.073 2.308 + 1529TIP3 H252195 -1.812 4.142 2.442 + 1529TIP3 OH252196 -1.169 4.074 1.616 + 1529TIP3 H152197 -1.112 4.101 1.691 + 1529TIP3 H252198 -1.123 4.119 1.541 + 1529TIP3 OH252199 -2.058 4.145 2.773 + 1529TIP3 H152200 -2.046 4.209 2.847 + 1529TIP3 H252201 -2.155 4.139 2.771 + 1529TIP3 OH252202 -0.820 3.247 1.558 + 1529TIP3 H152203 -0.908 3.255 1.599 + 1529TIP3 H252204 -0.785 3.337 1.565 + 1529TIP3 OH252205 -2.008 4.078 1.802 + 1529TIP3 H152206 -2.025 4.160 1.749 + 1529TIP3 H252207 -2.068 4.016 1.759 + 1530TIP3 OH252208 -2.412 4.309 2.675 + 1530TIP3 H152209 -2.413 4.292 2.580 + 1530TIP3 H252210 -2.380 4.224 2.711 + 1530TIP3 OH252211 -0.891 3.833 2.982 + 1530TIP3 H152212 -0.925 3.876 2.902 + 1530TIP3 H252213 -0.875 3.742 2.950 + 1530TIP3 OH252214 -1.862 3.348 2.369 + 1530TIP3 H152215 -1.943 3.342 2.316 + 1530TIP3 H252216 -1.886 3.422 2.427 + 1530TIP3 OH252217 -1.423 3.308 2.737 + 1530TIP3 H152218 -1.372 3.250 2.796 + 1530TIP3 H252219 -1.514 3.272 2.745 + 1530TIP3 OH252220 -1.159 3.682 2.819 + 1530TIP3 H152221 -1.130 3.680 2.911 + 1530TIP3 H252222 -1.125 3.767 2.787 + 1530TIP3 OH252223 -1.030 4.176 1.410 + 1530TIP3 H152224 -1.037 4.159 1.315 + 1530TIP3 H252225 -0.940 4.214 1.416 + 1530TIP3 OH252226 -1.444 3.557 1.459 + 1530TIP3 H152227 -1.494 3.545 1.540 + 1530TIP3 H252228 -1.486 3.490 1.401 + 1530TIP3 OH252229 -1.873 3.824 2.516 + 1530TIP3 H152230 -1.939 3.838 2.586 + 1530TIP3 H252231 -1.866 3.914 2.476 + 1530TIP3 OH252232 -1.880 3.832 1.998 + 1530TIP3 H152233 -1.975 3.828 1.981 + 1530TIP3 H252234 -1.845 3.815 1.909 + 1530TIP3 OH252235 -1.320 3.901 1.878 + 1530TIP3 H152236 -1.368 3.974 1.836 + 1530TIP3 H252237 -1.254 3.878 1.810 + 1531TIP3 OH252238 -1.236 3.831 2.151 + 1531TIP3 H152239 -1.265 3.885 2.075 + 1531TIP3 H252240 -1.212 3.749 2.104 + 1531TIP3 OH252241 -2.134 3.840 2.688 + 1531TIP3 H152242 -2.119 3.881 2.775 + 1531TIP3 H252243 -2.172 3.754 2.713 + 1531TIP3 OH252244 -1.800 3.599 1.347 + 1531TIP3 H152245 -1.836 3.567 1.432 + 1531TIP3 H252246 -1.880 3.620 1.298 + 1531TIP3 OH252247 -2.460 3.584 2.060 + 1531TIP3 H152248 -2.396 3.589 2.134 + 1531TIP3 H252249 -2.406 3.555 1.986 + 1531TIP3 OH252250 -2.303 3.637 1.620 + 1531TIP3 H152251 -2.247 3.690 1.559 + 1531TIP3 H252252 -2.370 3.704 1.641 + 1531TIP3 OH252253 -1.337 3.996 2.596 + 1531TIP3 H152254 -1.285 3.930 2.545 + 1531TIP3 H252255 -1.372 3.941 2.668 + 1531TIP3 OH252256 -1.604 3.596 2.101 + 1531TIP3 H152257 -1.699 3.590 2.121 + 1531TIP3 H252258 -1.564 3.573 2.187 + 1531TIP3 OH252259 -2.153 3.714 1.971 + 1531TIP3 H152260 -2.229 3.745 1.919 + 1531TIP3 H252261 -2.119 3.639 1.919 + 1531TIP3 OH252262 -1.785 3.751 1.738 + 1531TIP3 H152263 -1.689 3.761 1.737 + 1531TIP3 H252264 -1.815 3.806 1.662 + 1531TIP3 OH252265 -1.167 3.508 2.405 + 1531TIP3 H152266 -1.236 3.509 2.475 + 1531TIP3 H252267 -1.219 3.473 2.331 + 1532TIP3 OH252268 -1.933 3.867 1.518 + 1532TIP3 H152269 -2.003 3.858 1.451 + 1532TIP3 H252270 -1.858 3.893 1.462 + 1532TIP3 OH252271 -2.046 4.316 2.978 + 1532TIP3 H152272 -1.991 4.364 3.043 + 1532TIP3 H252273 -2.128 4.304 3.032 + 1532TIP3 OH252274 -1.503 3.850 2.284 + 1532TIP3 H152275 -1.431 3.807 2.237 + 1532TIP3 H252276 -1.519 3.789 2.359 + 1532TIP3 OH252277 -1.974 3.491 1.900 + 1532TIP3 H152278 -2.027 3.410 1.913 + 1532TIP3 H252279 -1.893 3.456 1.860 + 1532TIP3 OH252280 -1.606 3.698 2.509 + 1532TIP3 H152281 -1.685 3.754 2.510 + 1532TIP3 H252282 -1.558 3.725 2.590 + 1532TIP3 OH252283 -1.631 4.366 1.718 + 1532TIP3 H152284 -1.678 4.300 1.662 + 1532TIP3 H252285 -1.586 4.312 1.784 + 1532TIP3 OH252286 -0.842 4.271 2.567 + 1532TIP3 H152287 -0.820 4.311 2.481 + 1532TIP3 H252288 -0.938 4.257 2.550 + 1532TIP3 OH252289 -1.176 3.617 1.474 + 1532TIP3 H152290 -1.275 3.613 1.469 + 1532TIP3 H252291 -1.159 3.690 1.536 + 1532TIP3 OH252292 -1.109 3.798 1.682 + 1532TIP3 H152293 -1.020 3.781 1.719 + 1532TIP3 H252294 -1.097 3.884 1.638 + 1532TIP3 OH252295 -2.044 4.252 2.273 + 1532TIP3 H152296 -1.991 4.243 2.191 + 1532TIP3 H252297 -2.043 4.162 2.307 + 1533TIP3 OH252298 -2.344 4.078 2.800 + 1533TIP3 H152299 -2.337 4.043 2.891 + 1533TIP3 H252300 -2.421 4.031 2.764 + 1533TIP3 OH252301 -1.642 4.036 3.005 + 1533TIP3 H152302 -1.679 4.023 2.916 + 1533TIP3 H252303 -1.547 4.044 2.987 + 1533TIP3 OH252304 -0.650 3.797 1.653 + 1533TIP3 H152305 -0.705 3.778 1.575 + 1533TIP3 H252306 -0.637 3.893 1.638 + 1533TIP3 OH252307 -1.102 4.180 2.432 + 1533TIP3 H152308 -1.193 4.183 2.399 + 1533TIP3 H252309 -1.056 4.133 2.360 + 1533TIP3 OH252310 -2.222 3.565 2.768 + 1533TIP3 H152311 -2.312 3.590 2.741 + 1533TIP3 H252312 -2.236 3.477 2.808 + 1533TIP3 OH252313 -2.077 -4.389 1.669 + 1533TIP3 H152314 -2.172 -4.369 1.658 + 1533TIP3 H252315 -2.039 -4.326 1.607 + 1533TIP3 OH252316 -1.329 3.553 2.624 + 1533TIP3 H152317 -1.266 3.577 2.694 + 1533TIP3 H252318 -1.375 3.475 2.661 + 1533TIP3 OH252319 -1.262 3.493 1.748 + 1533TIP3 H152320 -1.244 3.545 1.668 + 1533TIP3 H252321 -1.215 3.543 1.816 + 1533TIP3 OH252322 -1.517 3.692 1.842 + 1533TIP3 H152323 -1.441 3.751 1.858 + 1533TIP3 H252324 -1.549 3.676 1.933 + 1533TIP3 OH252325 -1.470 3.801 2.769 + 1533TIP3 H152326 -1.466 3.836 2.859 + 1533TIP3 H252327 -1.416 3.721 2.772 + 1534TIP3 OH252328 -1.461 3.394 1.937 + 1534TIP3 H152329 -1.481 3.465 2.001 + 1534TIP3 H252330 -1.388 3.434 1.885 + 1534TIP3 OH252331 -1.888 3.494 1.589 + 1534TIP3 H152332 -1.885 3.572 1.648 + 1534TIP3 H252333 -1.806 3.448 1.616 + 1534TIP3 OH252334 -0.866 3.590 2.843 + 1534TIP3 H152335 -0.961 3.583 2.824 + 1534TIP3 H252336 -0.831 3.565 2.756 + 1534TIP3 OH252337 -1.002 3.968 2.243 + 1534TIP3 H152338 -1.086 3.923 2.221 + 1534TIP3 H252339 -0.955 3.899 2.294 + 1534TIP3 OH252340 -2.241 3.831 1.416 + 1534TIP3 H152341 -2.221 3.925 1.397 + 1534TIP3 H252342 -2.323 3.822 1.367 + 1534TIP3 OH252343 -2.142 3.304 2.286 + 1534TIP3 H152344 -2.158 3.302 2.190 + 1534TIP3 H252345 -2.174 3.217 2.315 + 1534TIP3 OH252346 -2.291 4.307 3.090 + 1534TIP3 H152347 -2.314 4.213 3.097 + 1534TIP3 H252348 -2.373 4.352 3.068 + 1534TIP3 OH252349 -1.704 4.322 3.045 + 1534TIP3 H152350 -1.701 4.341 2.949 + 1534TIP3 H252351 -1.662 4.234 3.050 + 1534TIP3 OH252352 -1.099 -4.373 2.821 + 1534TIP3 H152353 -1.025 -4.326 2.780 + 1534TIP3 H252354 -1.173 -4.316 2.797 + 1534TIP3 OH252355 -2.234 4.023 3.064 + 1534TIP3 H152356 -2.157 3.965 3.058 + 1534TIP3 H252357 -2.233 4.045 3.158 + 1535TIP3 OH252358 -1.770 4.157 1.582 + 1535TIP3 H152359 -1.845 4.119 1.628 + 1535TIP3 H252360 -1.761 4.096 1.506 + 1535TIP3 OH252361 -1.857 3.935 2.809 + 1535TIP3 H152362 -1.918 4.010 2.823 + 1535TIP3 H252363 -1.800 3.969 2.739 + 1535TIP3 OH252364 -1.694 3.957 1.397 + 1535TIP3 H152365 -1.699 3.970 1.301 + 1535TIP3 H252366 -1.597 3.958 1.413 + 1535TIP3 OH252367 -1.350 4.167 3.119 + 1535TIP3 H152368 -1.259 4.198 3.129 + 1535TIP3 H252369 -1.370 4.137 3.209 + 1535TIP3 OH252370 -0.762 4.189 1.321 + 1535TIP3 H152371 -0.772 4.183 1.224 + 1535TIP3 H252372 -0.759 4.286 1.338 + 1535TIP3 OH252373 -1.792 3.667 2.919 + 1535TIP3 H152374 -1.794 3.599 2.849 + 1535TIP3 H252375 -1.818 3.746 2.870 + 1535TIP3 OH252376 -1.772 3.511 2.661 + 1535TIP3 H152377 -1.721 3.564 2.596 + 1535TIP3 H252378 -1.863 3.514 2.625 + 1535TIP3 OH252379 -1.617 4.070 2.693 + 1535TIP3 H152380 -1.536 4.059 2.639 + 1535TIP3 H252381 -1.658 4.148 2.651 + 1535TIP3 OH252382 -1.059 4.128 3.006 + 1535TIP3 H152383 -1.085 4.203 2.949 + 1535TIP3 H252384 -0.965 4.120 2.982 + 1535TIP3 OH252385 -1.987 3.848 3.097 + 1535TIP3 H152386 -2.039 3.766 3.093 + 1535TIP3 H252387 -1.906 3.823 3.049 + 1536TIP3 OH252388 -1.699 3.245 2.697 + 1536TIP3 H152389 -1.718 3.339 2.680 + 1536TIP3 H252390 -1.767 3.201 2.642 + 1536TIP3 OH252391 -1.537 3.703 3.085 + 1536TIP3 H152392 -1.596 3.686 3.161 + 1536TIP3 H252393 -1.603 3.693 3.014 + 1536TIP3 OH252394 -1.171 3.505 3.184 + 1536TIP3 H152395 -1.164 3.414 3.151 + 1536TIP3 H252396 -1.181 3.488 3.279 + 1536TIP3 OH252397 -2.117 3.594 3.077 + 1536TIP3 H152398 -2.127 3.523 3.012 + 1536TIP3 H252399 -2.139 3.547 3.160 + 1536TIP3 OH252400 -1.711 3.195 2.980 + 1536TIP3 H152401 -1.654 3.116 2.983 + 1536TIP3 H252402 -1.718 3.209 2.884 + 1536TIP3 OH252403 -1.611 3.386 3.164 + 1536TIP3 H152404 -1.642 3.325 3.095 + 1536TIP3 H252405 -1.683 3.452 3.168 + 1536TIP3 OH252406 -0.681 4.364 1.763 + 1536TIP3 H152407 -0.587 4.361 1.743 + 1536TIP3 H252408 -0.699 4.279 1.806 + 1536TIP3 OH252409 -0.645 4.131 1.925 + 1536TIP3 H152410 -0.723 4.088 1.964 + 1536TIP3 H252411 -0.590 4.152 2.002 + 1536TIP3 OH252412 -0.627 4.093 1.577 + 1536TIP3 H152413 -0.690 4.115 1.505 + 1536TIP3 H252414 -0.641 4.167 1.637 + 1536TIP3 OH252415 -0.800 3.843 1.411 + 1536TIP3 H152416 -0.780 3.906 1.339 + 1536TIP3 H252417 -0.824 3.762 1.362 + 1537TIP3 OH252418 -0.871 3.966 1.999 + 1537TIP3 H152419 -0.874 3.869 1.985 + 1537TIP3 H252420 -0.908 3.973 2.090 + 1537TIP3 OH252421 -2.386 4.187 2.397 + 1537TIP3 H152422 -2.376 4.204 2.302 + 1537TIP3 H252423 -2.295 4.161 2.421 + 1537TIP3 OH252424 -0.786 4.165 2.920 + 1537TIP3 H152425 -0.715 4.102 2.944 + 1537TIP3 H252426 -0.739 4.250 2.908 + 1537TIP3 OH252427 -0.647 3.964 3.030 + 1537TIP3 H152428 -0.726 3.908 3.020 + 1537TIP3 H252429 -0.576 3.897 3.041 + 1537TIP3 OH252430 -0.855 3.579 1.330 + 1537TIP3 H152431 -0.798 3.528 1.390 + 1537TIP3 H252432 -0.935 3.525 1.323 + 1537TIP3 OH252433 -0.872 3.706 1.826 + 1537TIP3 H152434 -0.849 3.611 1.831 + 1537TIP3 H252435 -0.792 3.741 1.784 + 1537TIP3 OH252436 -0.851 3.768 2.368 + 1537TIP3 H152437 -0.754 3.779 2.365 + 1537TIP3 H252438 -0.866 3.770 2.464 + 1537TIP3 OH252439 -0.838 3.839 2.655 + 1537TIP3 H152440 -0.924 3.881 2.675 + 1537TIP3 H252441 -0.784 3.915 2.627 + 1537TIP3 OH252442 -2.387 3.716 3.017 + 1537TIP3 H152443 -2.293 3.690 3.020 + 1537TIP3 H252444 -2.431 3.629 3.025 + 1537TIP3 OH252445 -0.582 3.253 3.176 + 1537TIP3 H152446 -0.537 3.184 3.123 + 1537TIP3 H252447 -0.575 3.331 3.119 + 1538TIP3 OH252448 -0.827 3.427 1.822 + 1538TIP3 H152449 -0.817 3.392 1.913 + 1538TIP3 H252450 -0.906 3.378 1.792 + 1538TIP3 OH252451 -2.308 3.546 2.299 + 1538TIP3 H152452 -2.260 3.461 2.305 + 1538TIP3 H252453 -2.240 3.608 2.332 + 1538TIP3 OH252454 -2.454 3.814 2.404 + 1538TIP3 H152455 -2.395 3.813 2.327 + 1538TIP3 H252456 -2.422 3.894 2.449 + 1538TIP3 OH252457 -0.640 3.461 2.999 + 1538TIP3 H152458 -0.729 3.497 3.014 + 1538TIP3 H252459 -0.656 3.404 2.922 + 1538TIP3 OH252460 -0.630 3.475 1.490 + 1538TIP3 H152461 -0.600 3.395 1.444 + 1538TIP3 H252462 -0.548 3.527 1.495 + 1538TIP3 OH252463 -2.416 3.449 1.801 + 1538TIP3 H152464 -2.509 3.461 1.777 + 1538TIP3 H252465 -2.370 3.509 1.741 + 1538TIP3 OH252466 -2.400 3.336 2.622 + 1538TIP3 H152467 -2.471 3.311 2.683 + 1538TIP3 H252468 -2.449 3.390 2.557 + 1538TIP3 OH252469 -0.757 3.280 2.803 + 1538TIP3 H152470 -0.836 3.296 2.748 + 1538TIP3 H252471 -0.731 3.191 2.771 + 1538TIP3 OH252472 -1.411 3.429 2.250 + 1538TIP3 H152473 -1.480 3.361 2.262 + 1538TIP3 H252474 -1.352 3.385 2.188 + 1538TIP3 OH252475 -0.917 3.239 2.298 + 1538TIP3 H152476 -0.840 3.276 2.251 + 1538TIP3 H252477 -0.990 3.258 2.237 + 1539TIP3 OH252478 -0.707 3.343 2.084 + 1539TIP3 H152479 -0.638 3.299 2.031 + 1539TIP3 H252480 -0.675 3.435 2.089 + 1539TIP3 OH252481 -2.178 3.300 2.005 + 1539TIP3 H152482 -2.264 3.285 1.960 + 1539TIP3 H252483 -2.133 3.215 1.989 + 1539TIP3 OH252484 -2.296 3.250 1.594 + 1539TIP3 H152485 -2.243 3.314 1.541 + 1539TIP3 H252486 -2.337 3.308 1.660 + 1539TIP3 OH252487 -1.730 3.286 1.992 + 1539TIP3 H152488 -1.638 3.312 1.975 + 1539TIP3 H252489 -1.729 3.273 2.088 + 1539TIP3 OH252490 -1.169 3.288 2.133 + 1539TIP3 H152491 -1.142 3.271 2.042 + 1539TIP3 H252492 -1.209 3.202 2.158 + 1539TIP3 OH252493 -1.058 3.289 1.731 + 1539TIP3 H152494 -1.141 3.338 1.715 + 1539TIP3 H252495 -1.092 3.199 1.749 + 1539TIP3 OH252496 -2.124 3.427 1.437 + 1539TIP3 H152497 -2.059 3.377 1.383 + 1539TIP3 H252498 -2.066 3.465 1.505 + 1539TIP3 OH252499 -1.616 3.450 1.697 + 1539TIP3 H152500 -1.579 3.392 1.765 + 1539TIP3 H252501 -1.594 3.537 1.734 + 1539TIP3 OH252502 -2.197 3.324 2.956 + 1539TIP3 H152503 -2.236 3.243 2.992 + 1539TIP3 H252504 -2.104 3.312 2.983 + 1539TIP3 OH252505 -1.957 3.264 3.132 + 1539TIP3 H152506 -1.875 3.229 3.091 + 1539TIP3 H252507 -1.993 3.184 3.173 + 1540TIP3 OH252508 -1.143 3.204 3.149 + 1540TIP3 H152509 -1.145 3.153 3.233 + 1540TIP3 H252510 -1.049 3.193 3.123 + 1540TIP3 OH252511 0.607 4.204 2.024 + 1540TIP3 H152512 0.584 4.296 2.001 + 1540TIP3 H252513 0.540 4.157 1.972 + 1540TIP3 OH252514 -0.258 4.078 2.496 + 1540TIP3 H152515 -0.263 4.006 2.561 + 1540TIP3 H252516 -0.194 4.137 2.539 + 1540TIP3 OH252517 -0.492 3.888 1.894 + 1540TIP3 H152518 -0.539 3.973 1.898 + 1540TIP3 H252519 -0.560 3.831 1.854 + 1540TIP3 OH252520 -0.394 4.137 2.084 + 1540TIP3 H152521 -0.398 4.054 2.135 + 1540TIP3 H252522 -0.321 4.115 2.024 + 1540TIP3 OH252523 1.206 3.531 2.453 + 1540TIP3 H152524 1.236 3.586 2.527 + 1540TIP3 H252525 1.272 3.554 2.385 + 1540TIP3 OH252526 0.664 3.824 2.444 + 1540TIP3 H152527 0.676 3.735 2.481 + 1540TIP3 H252528 0.663 3.804 2.349 + 1540TIP3 OH252529 -0.028 3.607 2.153 + 1540TIP3 H152530 -0.015 3.691 2.105 + 1540TIP3 H252531 -0.062 3.552 2.079 + 1540TIP3 OH252532 0.758 3.624 1.984 + 1540TIP3 H152533 0.816 3.579 2.050 + 1540TIP3 H252534 0.824 3.666 1.928 + 1540TIP3 OH252535 -0.360 3.878 2.202 + 1540TIP3 H152536 -0.298 3.830 2.259 + 1540TIP3 H252537 -0.351 3.829 2.119 + 1541TIP3 OH252538 0.181 4.019 2.151 + 1541TIP3 H152539 0.249 3.962 2.192 + 1541TIP3 H252540 0.128 3.954 2.101 + 1541TIP3 OH252541 1.283 3.662 2.705 + 1541TIP3 H152542 1.225 3.735 2.678 + 1541TIP3 H252543 1.260 3.656 2.799 + 1541TIP3 OH252544 -0.146 3.485 2.568 + 1541TIP3 H152545 -0.189 3.533 2.496 + 1541TIP3 H252546 -0.212 3.497 2.639 + 1541TIP3 OH252547 0.120 4.261 2.550 + 1541TIP3 H152548 0.039 4.314 2.552 + 1541TIP3 H252549 0.186 4.332 2.543 + 1541TIP3 OH252550 0.939 3.549 2.187 + 1541TIP3 H152551 0.904 3.485 2.251 + 1541TIP3 H252552 0.995 3.604 2.243 + 1541TIP3 OH252553 -0.188 3.689 2.362 + 1541TIP3 H152554 -0.123 3.747 2.407 + 1541TIP3 H252555 -0.131 3.652 2.291 + 1541TIP3 OH252556 0.952 3.464 2.571 + 1541TIP3 H152557 0.875 3.500 2.524 + 1541TIP3 H252558 1.025 3.481 2.509 + 1541TIP3 OH252559 0.266 3.234 2.277 + 1541TIP3 H152560 0.245 3.139 2.272 + 1541TIP3 H252561 0.184 3.270 2.315 + 1541TIP3 OH252562 0.464 4.147 1.752 + 1541TIP3 H152563 0.398 4.173 1.687 + 1541TIP3 H252564 0.541 4.133 1.694 + 1541TIP3 OH252565 0.504 3.942 1.471 + 1541TIP3 H152566 0.579 3.979 1.521 + 1541TIP3 H252567 0.552 3.892 1.403 + 1542TIP3 OH252568 1.209 4.047 2.567 + 1542TIP3 H152569 1.156 4.124 2.595 + 1542TIP3 H252570 1.271 4.092 2.507 + 1542TIP3 OH252571 0.836 4.139 1.854 + 1542TIP3 H152572 0.771 4.160 1.922 + 1542TIP3 H252573 0.902 4.088 1.904 + 1542TIP3 OH252574 0.789 3.985 2.733 + 1542TIP3 H152575 0.794 4.035 2.816 + 1542TIP3 H252576 0.747 4.050 2.678 + 1542TIP3 OH252577 -0.011 4.206 2.047 + 1542TIP3 H152578 -0.035 4.182 1.955 + 1542TIP3 H252579 0.065 4.148 2.063 + 1542TIP3 OH252580 0.046 4.063 2.388 + 1542TIP3 H152581 0.097 4.073 2.306 + 1542TIP3 H252582 0.072 4.142 2.440 + 1542TIP3 OH252583 0.715 4.076 1.617 + 1542TIP3 H152584 0.775 4.101 1.690 + 1542TIP3 H252585 0.761 4.120 1.541 + 1542TIP3 OH252586 -0.173 4.146 2.773 + 1542TIP3 H152587 -0.162 4.208 2.848 + 1542TIP3 H252588 -0.270 4.146 2.766 + 1542TIP3 OH252589 1.066 3.247 1.558 + 1542TIP3 H152590 0.979 3.256 1.600 + 1542TIP3 H252591 1.101 3.337 1.564 + 1542TIP3 OH252592 -0.129 4.091 1.801 + 1542TIP3 H152593 -0.141 4.167 1.740 + 1542TIP3 H252594 -0.185 4.023 1.761 + 1542TIP3 OH252595 -0.487 4.318 2.656 + 1542TIP3 H152596 -0.547 4.299 2.583 + 1542TIP3 H252597 -0.496 4.239 2.713 + 1543TIP3 OH252598 1.008 3.836 2.979 + 1543TIP3 H152599 0.965 3.871 2.900 + 1543TIP3 H252600 1.014 3.742 2.956 + 1543TIP3 OH252601 0.024 3.350 2.368 + 1543TIP3 H152602 -0.057 3.342 2.315 + 1543TIP3 H252603 -0.003 3.421 2.429 + 1543TIP3 OH252604 0.461 3.306 2.732 + 1543TIP3 H152605 0.514 3.254 2.795 + 1543TIP3 H252606 0.370 3.271 2.746 + 1543TIP3 OH252607 0.774 3.683 2.782 + 1543TIP3 H152608 0.716 3.665 2.859 + 1543TIP3 H252609 0.760 3.778 2.766 + 1543TIP3 OH252610 0.855 4.175 1.411 + 1543TIP3 H152611 0.849 4.159 1.315 + 1543TIP3 H252612 0.944 4.215 1.417 + 1543TIP3 OH252613 0.441 3.558 1.459 + 1543TIP3 H152614 0.391 3.543 1.541 + 1543TIP3 H252615 0.401 3.490 1.402 + 1543TIP3 OH252616 0.014 3.826 2.518 + 1543TIP3 H152617 -0.057 3.835 2.583 + 1543TIP3 H252618 0.015 3.914 2.473 + 1543TIP3 OH252619 0.004 3.836 1.996 + 1543TIP3 H152620 -0.091 3.826 1.980 + 1543TIP3 H252621 0.039 3.815 1.907 + 1543TIP3 OH252622 0.567 3.902 1.882 + 1543TIP3 H152623 0.518 3.973 1.837 + 1543TIP3 H252624 0.633 3.878 1.814 + 1543TIP3 OH252625 0.484 3.921 3.019 + 1543TIP3 H152626 0.433 3.843 3.049 + 1543TIP3 H252627 0.572 3.904 3.058 + 1544TIP3 OH252628 0.657 3.836 2.151 + 1544TIP3 H152629 0.626 3.883 2.071 + 1544TIP3 H252630 0.679 3.750 2.110 + 1544TIP3 OH252631 -0.249 3.841 2.691 + 1544TIP3 H152632 -0.234 3.877 2.779 + 1544TIP3 H252633 -0.286 3.754 2.712 + 1544TIP3 OH252634 0.084 3.605 1.350 + 1544TIP3 H152635 0.048 3.566 1.432 + 1544TIP3 H252636 0.006 3.615 1.295 + 1544TIP3 OH252637 -0.570 3.594 2.056 + 1544TIP3 H152638 -0.509 3.586 2.132 + 1544TIP3 H252639 -0.522 3.551 1.984 + 1544TIP3 OH252640 -0.411 3.635 1.630 + 1544TIP3 H152641 -0.358 3.682 1.562 + 1544TIP3 H252642 -0.482 3.698 1.645 + 1544TIP3 OH252643 0.284 3.608 2.109 + 1544TIP3 H152644 0.189 3.592 2.125 + 1544TIP3 H252645 0.324 3.570 2.189 + 1544TIP3 OH252646 -0.263 3.717 1.968 + 1544TIP3 H152647 -0.344 3.742 1.920 + 1544TIP3 H252648 -0.233 3.638 1.920 + 1544TIP3 OH252649 0.101 3.755 1.738 + 1544TIP3 H152650 0.198 3.758 1.738 + 1544TIP3 H252651 0.076 3.809 1.661 + 1544TIP3 OH252652 0.719 3.514 2.402 + 1544TIP3 H152653 0.654 3.513 2.475 + 1544TIP3 H252654 0.664 3.479 2.330 + 1544TIP3 OH252655 -0.055 3.877 1.514 + 1544TIP3 H152656 -0.112 3.844 1.443 + 1544TIP3 H252657 0.027 3.897 1.464 + 1545TIP3 OH252658 -0.167 4.317 2.978 + 1545TIP3 H152659 -0.108 4.362 3.042 + 1545TIP3 H252660 -0.246 4.305 3.035 + 1545TIP3 OH252661 0.400 3.877 2.308 + 1545TIP3 H152662 0.445 3.825 2.240 + 1545TIP3 H252663 0.368 3.806 2.368 + 1545TIP3 OH252664 -0.087 3.490 1.901 + 1545TIP3 H152665 -0.144 3.412 1.913 + 1545TIP3 H252666 -0.009 3.451 1.860 + 1545TIP3 OH252667 0.284 3.704 2.495 + 1545TIP3 H152668 0.199 3.749 2.510 + 1545TIP3 H252669 0.331 3.715 2.579 + 1545TIP3 OH252670 0.241 4.363 1.734 + 1545TIP3 H152671 0.213 4.306 1.660 + 1545TIP3 H252672 0.315 4.316 1.775 + 1545TIP3 OH252673 1.017 4.257 2.559 + 1545TIP3 H152674 1.079 4.299 2.497 + 1545TIP3 H252675 0.937 4.272 2.507 + 1545TIP3 OH252676 0.709 3.615 1.476 + 1545TIP3 H152677 0.611 3.614 1.469 + 1545TIP3 H252678 0.726 3.690 1.536 + 1545TIP3 OH252679 0.777 3.799 1.685 + 1545TIP3 H152680 0.866 3.781 1.721 + 1545TIP3 H252681 0.790 3.883 1.638 + 1545TIP3 OH252682 -0.157 4.254 2.272 + 1545TIP3 H152683 -0.104 4.240 2.191 + 1545TIP3 H252684 -0.162 4.164 2.308 + 1545TIP3 OH252685 -0.474 4.091 2.811 + 1545TIP3 H152686 -0.455 4.045 2.895 + 1545TIP3 H252687 -0.533 4.029 2.765 + 1546TIP3 OH252688 0.229 4.053 3.007 + 1546TIP3 H152689 0.189 4.020 2.925 + 1546TIP3 H252690 0.323 4.028 2.995 + 1546TIP3 OH252691 1.235 3.798 1.654 + 1546TIP3 H152692 1.181 3.778 1.574 + 1546TIP3 H252693 1.248 3.894 1.638 + 1546TIP3 OH252694 -0.363 4.094 1.458 + 1546TIP3 H152695 -0.304 4.155 1.505 + 1546TIP3 H252696 -0.448 4.111 1.502 + 1546TIP3 OH252697 -0.336 3.565 2.766 + 1546TIP3 H152698 -0.427 3.589 2.741 + 1546TIP3 H252699 -0.349 3.478 2.808 + 1546TIP3 OH252700 -0.186 -4.386 1.644 + 1546TIP3 H152701 -0.277 -4.352 1.655 + 1546TIP3 H252702 -0.140 -4.306 1.617 + 1546TIP3 OH252703 0.559 3.550 2.623 + 1546TIP3 H152704 0.622 3.573 2.693 + 1546TIP3 H252705 0.512 3.474 2.661 + 1546TIP3 OH252706 0.622 3.494 1.748 + 1546TIP3 H152707 0.643 3.543 1.667 + 1546TIP3 H252708 0.673 3.542 1.815 + 1546TIP3 OH252709 0.366 3.694 1.843 + 1546TIP3 H152710 0.445 3.749 1.857 + 1546TIP3 H252711 0.337 3.677 1.934 + 1546TIP3 OH252712 0.405 3.794 2.755 + 1546TIP3 H152713 0.421 3.851 2.833 + 1546TIP3 H252714 0.459 3.717 2.777 + 1546TIP3 OH252715 0.425 3.395 1.936 + 1546TIP3 H152716 0.410 3.464 2.003 + 1546TIP3 H252717 0.498 3.434 1.884 + 1547TIP3 OH252718 -0.003 3.494 1.589 + 1547TIP3 H152719 -0.000 3.569 1.650 + 1547TIP3 H252720 0.079 3.446 1.615 + 1547TIP3 OH252721 1.031 3.585 2.846 + 1547TIP3 H152722 0.936 3.596 2.832 + 1547TIP3 H252723 1.057 3.559 2.756 + 1547TIP3 OH252724 0.846 3.993 2.289 + 1547TIP3 H152725 0.798 3.936 2.226 + 1547TIP3 H252726 0.920 3.935 2.316 + 1547TIP3 OH252727 -0.350 3.800 1.411 + 1547TIP3 H152728 -0.336 3.895 1.427 + 1547TIP3 H252729 -0.433 3.799 1.362 + 1547TIP3 OH252730 -0.256 3.305 2.286 + 1547TIP3 H152731 -0.273 3.302 2.190 + 1547TIP3 H252732 -0.289 3.218 2.316 + 1547TIP3 OH252733 -0.408 4.312 3.099 + 1547TIP3 H152734 -0.421 4.216 3.109 + 1547TIP3 H252735 -0.494 4.342 3.066 + 1547TIP3 OH252736 0.186 4.329 3.044 + 1547TIP3 H152737 0.187 4.345 2.948 + 1547TIP3 H252738 0.221 4.238 3.049 + 1547TIP3 OH252739 0.783 -4.378 2.807 + 1547TIP3 H152740 0.864 -4.333 2.783 + 1547TIP3 H252741 0.721 -4.304 2.812 + 1547TIP3 OH252742 -0.347 4.025 3.065 + 1547TIP3 H152743 -0.269 3.967 3.059 + 1547TIP3 H252744 -0.348 4.044 3.161 + 1547TIP3 OH252745 0.111 4.160 1.572 + 1547TIP3 H152746 0.044 4.118 1.628 + 1547TIP3 H252747 0.125 4.094 1.503 + 1548TIP3 OH252748 0.036 3.941 2.809 + 1548TIP3 H152749 -0.032 4.009 2.828 + 1548TIP3 H252750 0.068 3.970 2.723 + 1548TIP3 OH252751 0.193 3.957 1.399 + 1548TIP3 H152752 0.189 3.970 1.302 + 1548TIP3 H252753 0.289 3.956 1.414 + 1548TIP3 OH252754 0.553 4.216 3.154 + 1548TIP3 H152755 0.642 4.193 3.128 + 1548TIP3 H252756 0.517 4.133 3.185 + 1548TIP3 OH252757 1.121 4.189 1.321 + 1548TIP3 H152758 1.114 4.183 1.224 + 1548TIP3 H252759 1.127 4.285 1.337 + 1548TIP3 OH252760 0.080 3.662 2.915 + 1548TIP3 H152761 0.087 3.597 2.843 + 1548TIP3 H252762 0.062 3.744 2.866 + 1548TIP3 OH252763 0.114 3.513 2.660 + 1548TIP3 H152764 0.164 3.559 2.591 + 1548TIP3 H252765 0.023 3.512 2.625 + 1548TIP3 OH252766 0.322 4.096 2.682 + 1548TIP3 H152767 0.328 4.024 2.619 + 1548TIP3 H252768 0.245 4.147 2.653 + 1548TIP3 OH252769 0.729 3.849 3.177 + 1548TIP3 H152770 0.746 3.755 3.194 + 1548TIP3 H252771 0.819 3.884 3.174 + 1548TIP3 OH252772 0.826 4.127 3.000 + 1548TIP3 H152773 0.802 4.203 2.942 + 1548TIP3 H252774 0.921 4.120 2.981 + 1548TIP3 OH252775 -0.105 3.853 3.088 + 1548TIP3 H152776 -0.155 3.769 3.094 + 1548TIP3 H252777 -0.020 3.822 3.053 + 1549TIP3 OH252778 0.186 3.244 2.696 + 1549TIP3 H152779 0.168 3.339 2.680 + 1549TIP3 H252780 0.116 3.201 2.642 + 1549TIP3 OH252781 0.313 3.702 3.072 + 1549TIP3 H152782 0.281 3.681 3.161 + 1549TIP3 H252783 0.233 3.681 3.020 + 1549TIP3 OH252784 0.566 3.606 2.960 + 1549TIP3 H152785 0.478 3.612 3.001 + 1549TIP3 H252786 0.612 3.543 3.019 + 1549TIP3 OH252787 0.750 3.454 3.132 + 1549TIP3 H152788 0.736 3.359 3.148 + 1549TIP3 H252789 0.733 3.494 3.219 + 1549TIP3 OH252790 -0.232 3.594 3.079 + 1549TIP3 H152791 -0.240 3.523 3.013 + 1549TIP3 H252792 -0.254 3.546 3.161 + 1549TIP3 OH252793 0.170 3.192 2.977 + 1549TIP3 H152794 0.230 3.115 2.983 + 1549TIP3 H252795 0.168 3.206 2.881 + 1549TIP3 OH252796 0.265 3.379 3.162 + 1549TIP3 H152797 0.235 3.319 3.090 + 1549TIP3 H252798 0.195 3.446 3.164 + 1549TIP3 OH252799 1.199 4.357 1.757 + 1549TIP3 H152800 1.295 4.367 1.747 + 1549TIP3 H252801 1.190 4.277 1.810 + 1549TIP3 OH252802 1.233 4.133 1.923 + 1549TIP3 H152803 1.161 4.087 1.970 + 1549TIP3 H252804 1.301 4.146 1.992 + 1549TIP3 OH252805 1.257 4.093 1.577 + 1549TIP3 H152806 1.196 4.117 1.506 + 1549TIP3 H252807 1.246 4.168 1.637 + 1550TIP3 OH252808 1.085 3.843 1.411 + 1550TIP3 H152809 1.105 3.906 1.340 + 1550TIP3 H252810 1.061 3.762 1.361 + 1550TIP3 OH252811 1.001 3.963 2.011 + 1550TIP3 H152812 1.008 3.867 1.998 + 1550TIP3 H252813 0.978 3.970 2.105 + 1550TIP3 OH252814 -0.507 4.181 2.385 + 1550TIP3 H152815 -0.485 4.195 2.291 + 1550TIP3 H252816 -0.419 4.172 2.425 + 1550TIP3 OH252817 1.098 4.165 2.926 + 1550TIP3 H152818 1.169 4.099 2.945 + 1550TIP3 H252819 1.146 4.244 2.896 + 1550TIP3 OH252820 1.243 3.965 3.033 + 1550TIP3 H152821 1.161 3.912 3.019 + 1550TIP3 H252822 1.310 3.895 3.041 + 1550TIP3 OH252823 1.030 3.579 1.330 + 1550TIP3 H152824 1.089 3.529 1.389 + 1550TIP3 H252825 0.951 3.524 1.323 + 1550TIP3 OH252826 1.013 3.709 1.829 + 1550TIP3 H152827 1.037 3.614 1.833 + 1550TIP3 H252828 1.093 3.745 1.786 + 1550TIP3 OH252829 1.032 3.785 2.364 + 1550TIP3 H152830 1.130 3.785 2.361 + 1550TIP3 H252831 1.018 3.773 2.459 + 1550TIP3 OH252832 1.041 3.844 2.660 + 1550TIP3 H152833 0.954 3.885 2.674 + 1550TIP3 H252834 1.094 3.920 2.628 + 1550TIP3 OH252835 -0.502 3.716 3.015 + 1550TIP3 H152836 -0.408 3.691 3.022 + 1550TIP3 H252837 -0.544 3.629 3.024 + 1551TIP3 OH252838 1.307 3.253 3.179 + 1551TIP3 H152839 1.349 3.183 3.125 + 1551TIP3 H252840 1.311 3.330 3.120 + 1551TIP3 OH252841 1.057 3.430 1.822 + 1551TIP3 H152842 1.071 3.395 1.912 + 1551TIP3 H252843 0.979 3.378 1.794 + 1551TIP3 OH252844 -0.423 3.547 2.299 + 1551TIP3 H152845 -0.378 3.461 2.304 + 1551TIP3 H252846 -0.354 3.607 2.332 + 1551TIP3 OH252847 -0.567 3.815 2.406 + 1551TIP3 H152848 -0.511 3.809 2.327 + 1551TIP3 H252849 -0.534 3.896 2.446 + 1551TIP3 OH252850 1.246 3.458 3.003 + 1551TIP3 H152851 1.158 3.499 3.009 + 1551TIP3 H252852 1.234 3.402 2.924 + 1551TIP3 OH252853 1.255 3.476 1.488 + 1551TIP3 H152854 1.286 3.395 1.444 + 1551TIP3 H252855 1.337 3.527 1.497 + 1551TIP3 OH252856 -0.519 3.451 1.810 + 1551TIP3 H152857 -0.614 3.452 1.787 + 1551TIP3 H252858 -0.479 3.509 1.742 + 1551TIP3 OH252859 -0.513 3.339 2.624 + 1551TIP3 H152860 -0.584 3.308 2.681 + 1551TIP3 H252861 -0.564 3.388 2.556 + 1551TIP3 OH252862 1.132 3.280 2.801 + 1551TIP3 H152863 1.051 3.298 2.751 + 1551TIP3 H252864 1.154 3.190 2.770 + 1551TIP3 OH252865 0.471 3.431 2.245 + 1551TIP3 H152866 0.405 3.361 2.262 + 1551TIP3 H252867 0.535 3.384 2.190 + 1552TIP3 OH252868 0.969 3.237 2.297 + 1552TIP3 H152869 1.046 3.276 2.253 + 1552TIP3 H252870 0.896 3.260 2.237 + 1552TIP3 OH252871 1.176 3.343 2.080 + 1552TIP3 H152872 1.248 3.299 2.031 + 1552TIP3 H252873 1.211 3.434 2.089 + 1552TIP3 OH252874 -0.290 3.300 2.005 + 1552TIP3 H152875 -0.377 3.288 1.960 + 1552TIP3 H252876 -0.249 3.213 1.989 + 1552TIP3 OH252877 -0.408 3.250 1.592 + 1552TIP3 H152878 -0.358 3.315 1.540 + 1552TIP3 H252879 -0.450 3.305 1.660 + 1552TIP3 OH252880 0.156 3.288 1.992 + 1552TIP3 H152881 0.250 3.311 1.976 + 1552TIP3 H252882 0.156 3.273 2.087 + 1552TIP3 OH252883 0.714 3.289 2.132 + 1552TIP3 H152884 0.743 3.271 2.042 + 1552TIP3 H252885 0.678 3.202 2.158 + 1552TIP3 OH252886 0.826 3.289 1.733 + 1552TIP3 H152887 0.743 3.336 1.715 + 1552TIP3 H252888 0.793 3.198 1.745 + 1552TIP3 OH252889 -0.238 3.432 1.436 + 1552TIP3 H152890 -0.178 3.376 1.384 + 1552TIP3 H252891 -0.178 3.465 1.505 + 1552TIP3 OH252892 0.271 3.451 1.697 + 1552TIP3 H152893 0.306 3.393 1.765 + 1552TIP3 H252894 0.292 3.538 1.735 + 1552TIP3 OH252895 -0.311 3.324 2.957 + 1552TIP3 H152896 -0.350 3.243 2.992 + 1552TIP3 H252897 -0.218 3.312 2.983 + 1553TIP3 OH252898 -0.072 3.263 3.129 + 1553TIP3 H152899 0.010 3.229 3.089 + 1553TIP3 H252900 -0.106 3.183 3.173 + 1553TIP3 OH252901 0.740 3.175 3.147 + 1553TIP3 H152902 0.743 3.132 3.235 + 1553TIP3 H252903 0.834 3.171 3.121 + 1553TIP3 OH252904 2.498 4.205 2.012 + 1553TIP3 H152905 2.467 4.296 2.007 + 1553TIP3 H252906 2.425 4.160 1.966 + 1553TIP3 OH252907 2.377 4.136 2.339 + 1553TIP3 H152908 2.381 4.082 2.419 + 1553TIP3 H252909 2.350 4.072 2.272 + 1553TIP3 OH252910 1.624 4.086 2.503 + 1553TIP3 H152911 1.617 4.008 2.561 + 1553TIP3 H252912 1.700 4.130 2.544 + 1553TIP3 OH252913 1.393 3.881 1.891 + 1553TIP3 H152914 1.355 3.969 1.901 + 1553TIP3 H252915 1.321 3.833 1.848 + 1553TIP3 OH252916 1.472 4.127 2.066 + 1553TIP3 H152917 1.481 4.056 2.132 + 1553TIP3 H252918 1.565 4.136 2.041 + 1553TIP3 OH252919 3.102 3.520 2.460 + 1553TIP3 H152920 3.124 3.585 2.528 + 1553TIP3 H252921 3.157 3.550 2.386 + 1553TIP3 OH252922 2.563 3.804 2.447 + 1553TIP3 H152923 2.574 3.707 2.449 + 1553TIP3 H252924 2.551 3.819 2.351 + 1553TIP3 OH252925 1.859 3.606 2.153 + 1553TIP3 H152926 1.872 3.691 2.106 + 1553TIP3 H252927 1.823 3.553 2.079 + 1554TIP3 OH252928 2.643 3.623 1.984 + 1554TIP3 H152929 2.702 3.580 2.050 + 1554TIP3 H252930 2.708 3.668 1.928 + 1554TIP3 OH252931 1.519 3.872 2.206 + 1554TIP3 H152932 1.589 3.830 2.259 + 1554TIP3 H252933 1.533 3.830 2.119 + 1554TIP3 OH252934 2.066 4.019 2.154 + 1554TIP3 H152935 2.134 3.959 2.192 + 1554TIP3 H252936 2.012 3.956 2.102 + 1554TIP3 OH252937 3.180 3.661 2.704 + 1554TIP3 H152938 3.118 3.731 2.677 + 1554TIP3 H252939 3.157 3.653 2.798 + 1554TIP3 OH252940 1.738 3.486 2.569 + 1554TIP3 H152941 1.697 3.534 2.496 + 1554TIP3 H252942 1.672 3.499 2.639 + 1554TIP3 OH252943 1.993 4.282 2.543 + 1554TIP3 H152944 1.917 4.341 2.553 + 1554TIP3 H252945 2.066 4.344 2.531 + 1554TIP3 OH252946 2.827 3.546 2.187 + 1554TIP3 H152947 2.786 3.486 2.250 + 1554TIP3 H252948 2.875 3.607 2.245 + 1554TIP3 OH252949 1.698 3.689 2.362 + 1554TIP3 H152950 1.763 3.746 2.408 + 1554TIP3 H252951 1.755 3.652 2.291 + 1554TIP3 OH252952 2.840 3.466 2.572 + 1554TIP3 H152953 2.762 3.501 2.524 + 1554TIP3 H252954 2.911 3.479 2.506 + 1554TIP3 OH252955 2.152 3.233 2.278 + 1554TIP3 H152956 2.129 3.138 2.272 + 1554TIP3 H252957 2.069 3.270 2.315 + 1555TIP3 OH252958 2.349 4.140 1.752 + 1555TIP3 H152959 2.286 4.189 1.696 + 1555TIP3 H252960 2.425 4.133 1.691 + 1555TIP3 OH252961 2.390 3.941 1.470 + 1555TIP3 H152962 2.463 3.979 1.522 + 1555TIP3 H252963 2.439 3.892 1.402 + 1555TIP3 OH252964 3.103 4.055 2.574 + 1555TIP3 H152965 3.037 4.127 2.588 + 1555TIP3 H252966 3.154 4.095 2.501 + 1555TIP3 OH252967 2.721 4.141 1.853 + 1555TIP3 H152968 2.655 4.163 1.921 + 1555TIP3 H252969 2.786 4.089 1.903 + 1555TIP3 OH252970 2.695 3.981 2.745 + 1555TIP3 H152971 2.696 4.059 2.802 + 1555TIP3 H252972 2.637 4.014 2.674 + 1555TIP3 OH252973 1.876 4.212 2.043 + 1555TIP3 H152974 1.853 4.181 1.954 + 1555TIP3 H252975 1.950 4.153 2.065 + 1555TIP3 OH252976 1.931 4.069 2.393 + 1555TIP3 H152977 1.986 4.073 2.312 + 1555TIP3 H252978 1.963 4.144 2.446 + 1555TIP3 OH252979 2.602 4.073 1.616 + 1555TIP3 H152980 2.659 4.102 1.691 + 1555TIP3 H252981 2.648 4.119 1.541 + 1555TIP3 OH252982 1.713 4.148 2.772 + 1555TIP3 H152983 1.722 4.211 2.848 + 1555TIP3 H252984 1.617 4.133 2.773 + 1555TIP3 OH252985 2.952 3.246 1.559 + 1555TIP3 H152986 2.864 3.255 1.599 + 1555TIP3 H252987 2.987 3.337 1.565 + 1556TIP3 OH252988 1.763 4.088 1.796 + 1556TIP3 H152989 1.746 4.166 1.739 + 1556TIP3 H252990 1.698 4.025 1.763 + 1556TIP3 OH252991 1.326 4.290 2.659 + 1556TIP3 H152992 1.365 4.326 2.578 + 1556TIP3 H252993 1.405 4.273 2.712 + 1556TIP3 OH252994 2.894 3.836 2.978 + 1556TIP3 H152995 2.841 3.875 2.907 + 1556TIP3 H252996 2.899 3.743 2.948 + 1556TIP3 OH252997 1.910 3.348 2.369 + 1556TIP3 H152998 1.828 3.340 2.317 + 1556TIP3 H252999 1.885 3.421 2.428 + 1556TIP3 OH253000 2.345 3.310 2.737 + 1556TIP3 H153001 2.396 3.250 2.794 + 1556TIP3 H253002 2.254 3.275 2.744 + 1556TIP3 OH253003 2.666 3.686 2.789 + 1556TIP3 H153004 2.599 3.673 2.859 + 1556TIP3 H253005 2.655 3.780 2.766 + 1556TIP3 OH253006 2.742 4.175 1.410 + 1556TIP3 H153007 2.735 4.160 1.314 + 1556TIP3 H253008 2.831 4.215 1.417 + 1556TIP3 OH253009 2.328 3.556 1.459 + 1556TIP3 H153010 2.277 3.544 1.541 + 1556TIP3 H253011 2.286 3.490 1.402 + 1556TIP3 OH253012 1.898 3.824 2.513 + 1556TIP3 H153013 1.832 3.837 2.584 + 1556TIP3 H253014 1.906 3.914 2.475 + 1556TIP3 OH253015 1.890 3.835 1.996 + 1556TIP3 H153016 1.794 3.828 1.980 + 1556TIP3 H253017 1.924 3.815 1.907 + 1557TIP3 OH253018 2.451 3.900 1.878 + 1557TIP3 H153019 2.404 3.975 1.837 + 1557TIP3 H253020 2.516 3.879 1.809 + 1557TIP3 OH253021 2.370 3.921 3.018 + 1557TIP3 H153022 2.319 3.845 3.051 + 1557TIP3 H253023 2.458 3.904 3.056 + 1557TIP3 OH253024 2.536 3.831 2.151 + 1557TIP3 H153025 2.507 3.885 2.075 + 1557TIP3 H253026 2.559 3.749 2.103 + 1557TIP3 OH253027 1.637 3.840 2.688 + 1557TIP3 H153028 1.651 3.879 2.775 + 1557TIP3 H253029 1.599 3.754 2.711 + 1557TIP3 OH253030 1.971 3.603 1.349 + 1557TIP3 H153031 1.934 3.567 1.433 + 1557TIP3 H253032 1.892 3.616 1.296 + 1557TIP3 OH253033 1.312 3.589 2.057 + 1557TIP3 H153034 1.375 3.589 2.132 + 1557TIP3 H253035 1.365 3.552 1.985 + 1557TIP3 OH253036 1.473 3.634 1.628 + 1557TIP3 H153037 1.528 3.681 1.562 + 1557TIP3 H253038 1.404 3.699 1.645 + 1557TIP3 OH253039 2.434 3.997 2.598 + 1557TIP3 H153040 2.486 3.931 2.547 + 1557TIP3 H253041 2.403 3.943 2.672 + 1557TIP3 OH253042 2.167 3.595 2.101 + 1557TIP3 H153043 2.072 3.591 2.121 + 1557TIP3 H253044 2.206 3.573 2.188 + 1557TIP3 OH253045 1.621 3.716 1.969 + 1557TIP3 H153046 1.541 3.744 1.921 + 1557TIP3 H253047 1.651 3.638 1.919 + 1558TIP3 OH253048 1.987 3.751 1.735 + 1558TIP3 H153049 2.083 3.759 1.739 + 1558TIP3 H253050 1.961 3.810 1.662 + 1558TIP3 OH253051 2.606 3.507 2.403 + 1558TIP3 H153052 2.540 3.508 2.476 + 1558TIP3 H253053 2.550 3.472 2.331 + 1558TIP3 OH253054 1.830 3.876 1.513 + 1558TIP3 H153055 1.774 3.844 1.441 + 1558TIP3 H253056 1.912 3.897 1.465 + 1558TIP3 OH253057 1.726 4.317 2.979 + 1558TIP3 H153058 1.780 4.366 3.043 + 1558TIP3 H253059 1.644 4.304 3.031 + 1558TIP3 OH253060 2.268 3.851 2.284 + 1558TIP3 H153061 2.340 3.806 2.237 + 1558TIP3 H253062 2.252 3.789 2.358 + 1558TIP3 OH253063 1.798 3.490 1.900 + 1558TIP3 H153064 1.742 3.411 1.914 + 1558TIP3 H253065 1.878 3.452 1.861 + 1558TIP3 OH253066 2.166 3.695 2.505 + 1558TIP3 H153067 2.086 3.751 2.507 + 1558TIP3 H253068 2.213 3.722 2.586 + 1558TIP3 OH253069 2.151 4.360 1.704 + 1558TIP3 H153070 2.095 4.297 1.655 + 1558TIP3 H253071 2.164 4.319 1.790 + 1558TIP3 OH253072 2.926 4.267 2.564 + 1558TIP3 H153073 2.951 4.312 2.482 + 1558TIP3 H253074 2.831 4.254 2.545 + 1558TIP3 OH253075 2.595 3.616 1.473 + 1558TIP3 H153076 2.497 3.613 1.469 + 1558TIP3 H253077 2.613 3.689 1.536 + 1559TIP3 OH253078 2.663 3.798 1.682 + 1559TIP3 H153079 2.752 3.782 1.719 + 1559TIP3 H253080 2.673 3.885 1.639 + 1559TIP3 OH253081 1.681 4.216 2.241 + 1559TIP3 H153082 1.765 4.236 2.194 + 1559TIP3 H253083 1.711 4.175 2.323 + 1559TIP3 OH253084 1.438 4.075 2.809 + 1559TIP3 H153085 1.433 4.036 2.898 + 1559TIP3 H253086 1.359 4.040 2.765 + 1559TIP3 OH253087 2.115 4.052 3.005 + 1559TIP3 H153088 2.078 4.027 2.919 + 1559TIP3 H253089 2.209 4.028 2.993 + 1559TIP3 OH253090 3.121 3.797 1.653 + 1559TIP3 H153091 3.066 3.778 1.574 + 1559TIP3 H253092 3.134 3.893 1.638 + 1559TIP3 OH253093 2.668 4.180 2.432 + 1559TIP3 H153094 2.578 4.183 2.398 + 1559TIP3 H253095 2.716 4.135 2.361 + 1559TIP3 OH253096 1.523 4.095 1.457 + 1559TIP3 H153097 1.583 4.154 1.505 + 1559TIP3 H253098 1.438 4.113 1.503 + 1559TIP3 OH253099 1.548 3.566 2.769 + 1559TIP3 H153100 1.458 3.590 2.740 + 1559TIP3 H253101 1.534 3.478 2.807 + 1559TIP3 OH253102 1.699 -4.388 1.640 + 1559TIP3 H153103 1.610 -4.352 1.658 + 1559TIP3 H253104 1.746 -4.306 1.620 + 1559TIP3 OH253105 2.446 3.550 2.622 + 1559TIP3 H153106 2.509 3.572 2.693 + 1559TIP3 H253107 2.395 3.476 2.661 + 1560TIP3 OH253108 2.511 3.492 1.748 + 1560TIP3 H153109 2.527 3.545 1.668 + 1560TIP3 H253110 2.556 3.544 1.816 + 1560TIP3 OH253111 2.254 3.691 1.843 + 1560TIP3 H153112 2.329 3.752 1.858 + 1560TIP3 H253113 2.222 3.676 1.934 + 1560TIP3 OH253114 2.292 3.793 2.759 + 1560TIP3 H153115 2.297 3.841 2.843 + 1560TIP3 H253116 2.340 3.711 2.779 + 1560TIP3 OH253117 2.312 3.394 1.938 + 1560TIP3 H153118 2.290 3.465 2.001 + 1560TIP3 H253119 2.383 3.435 1.885 + 1560TIP3 OH253120 1.883 3.494 1.588 + 1560TIP3 H153121 1.885 3.570 1.649 + 1560TIP3 H253122 1.964 3.446 1.615 + 1560TIP3 OH253123 2.917 3.582 2.843 + 1560TIP3 H153124 2.821 3.597 2.829 + 1560TIP3 H253125 2.941 3.562 2.751 + 1560TIP3 OH253126 2.770 3.966 2.242 + 1560TIP3 H153127 2.685 3.924 2.222 + 1560TIP3 H253128 2.816 3.897 2.295 + 1560TIP3 OH253129 1.536 3.800 1.410 + 1560TIP3 H153130 1.551 3.894 1.427 + 1560TIP3 H253131 1.452 3.800 1.363 + 1560TIP3 OH253132 1.630 3.305 2.286 + 1560TIP3 H153133 1.613 3.302 2.190 + 1560TIP3 H253134 1.597 3.217 2.316 + 1560TIP3 OH253135 1.481 4.307 3.089 + 1560TIP3 H153136 1.460 4.212 3.097 + 1560TIP3 H253137 1.397 4.350 3.072 + 1561TIP3 OH253138 2.072 4.330 3.048 + 1561TIP3 H153139 2.075 4.349 2.952 + 1561TIP3 H253140 2.104 4.238 3.050 + 1561TIP3 OH253141 2.671 -4.374 2.822 + 1561TIP3 H153142 2.750 -4.332 2.784 + 1561TIP3 H253143 2.601 -4.314 2.793 + 1561TIP3 OH253144 1.538 4.024 3.070 + 1561TIP3 H153145 1.616 3.966 3.061 + 1561TIP3 H253146 1.540 4.044 3.165 + 1561TIP3 OH253147 1.995 4.161 1.575 + 1561TIP3 H153148 1.928 4.118 1.630 + 1561TIP3 H253149 2.010 4.094 1.505 + 1561TIP3 OH253150 1.913 3.935 2.808 + 1561TIP3 H153151 1.852 4.011 2.820 + 1561TIP3 H253152 1.971 3.968 2.737 + 1561TIP3 OH253153 2.078 3.957 1.398 + 1561TIP3 H153154 2.075 3.971 1.302 + 1561TIP3 H253155 2.174 3.957 1.415 + 1561TIP3 OH253156 2.441 4.218 3.160 + 1561TIP3 H153157 2.527 4.193 3.122 + 1561TIP3 H253158 2.403 4.133 3.182 + 1561TIP3 OH253159 3.011 4.189 1.320 + 1561TIP3 H153160 2.997 4.184 1.224 + 1561TIP3 H253161 3.010 4.285 1.339 + 1561TIP3 OH253162 1.969 3.664 2.915 + 1561TIP3 H153163 1.972 3.598 2.844 + 1561TIP3 H253164 1.946 3.745 2.865 + 1561TIP3 OH253165 2.000 3.511 2.661 + 1561TIP3 H153166 2.050 3.562 2.595 + 1561TIP3 H253167 1.908 3.513 2.624 + 1562TIP3 OH253168 2.151 4.069 2.690 + 1562TIP3 H153169 2.234 4.056 2.642 + 1562TIP3 H253170 2.118 4.152 2.653 + 1562TIP3 OH253171 2.614 3.851 3.174 + 1562TIP3 H153172 2.632 3.759 3.198 + 1562TIP3 H253173 2.703 3.888 3.173 + 1562TIP3 OH253174 2.710 4.138 3.015 + 1562TIP3 H153175 2.685 4.209 2.951 + 1562TIP3 H253176 2.800 4.117 2.984 + 1562TIP3 OH253177 1.783 3.850 3.095 + 1562TIP3 H153178 1.732 3.768 3.094 + 1562TIP3 H253179 1.864 3.823 3.049 + 1562TIP3 OH253180 2.073 3.244 2.695 + 1562TIP3 H153181 2.052 3.339 2.678 + 1562TIP3 H253182 2.005 3.199 2.642 + 1562TIP3 OH253183 2.200 3.700 3.073 + 1562TIP3 H153184 2.161 3.681 3.161 + 1562TIP3 H253185 2.121 3.682 3.018 + 1562TIP3 OH253186 2.451 3.608 2.962 + 1562TIP3 H153187 2.360 3.617 2.996 + 1562TIP3 H253188 2.488 3.543 3.022 + 1562TIP3 OH253189 2.654 3.426 3.153 + 1562TIP3 H153190 2.577 3.369 3.164 + 1562TIP3 H253191 2.631 3.500 3.215 + 1562TIP3 OH253192 1.655 3.594 3.079 + 1562TIP3 H153193 1.645 3.524 3.012 + 1562TIP3 H253194 1.632 3.546 3.160 + 1562TIP3 OH253195 2.058 3.193 2.977 + 1562TIP3 H153196 2.116 3.115 2.981 + 1562TIP3 H253197 2.052 3.206 2.881 + 1563TIP3 OH253198 2.154 3.381 3.160 + 1563TIP3 H153199 2.123 3.319 3.091 + 1563TIP3 H253200 2.082 3.445 3.164 + 1563TIP3 OH253201 3.090 4.364 1.762 + 1563TIP3 H153202 3.185 4.360 1.744 + 1563TIP3 H253203 3.072 4.279 1.806 + 1563TIP3 OH253204 3.126 4.132 1.924 + 1563TIP3 H153205 3.049 4.088 1.964 + 1563TIP3 H253206 3.185 4.148 2.000 + 1563TIP3 OH253207 3.144 4.094 1.576 + 1563TIP3 H153208 3.081 4.115 1.505 + 1563TIP3 H253209 3.130 4.167 1.637 + 1563TIP3 OH253210 2.973 3.842 1.410 + 1563TIP3 H153211 2.991 3.906 1.340 + 1563TIP3 H253212 2.947 3.762 1.361 + 1563TIP3 OH253213 2.901 3.965 2.000 + 1563TIP3 H153214 2.897 3.869 1.985 + 1563TIP3 H253215 2.864 3.973 2.090 + 1563TIP3 OH253216 1.389 4.193 2.385 + 1563TIP3 H153217 1.408 4.197 2.290 + 1563TIP3 H253218 1.475 4.166 2.421 + 1563TIP3 OH253219 2.986 4.161 2.922 + 1563TIP3 H153220 3.059 4.101 2.949 + 1563TIP3 H253221 3.030 4.244 2.897 + 1563TIP3 OH253222 3.129 3.963 3.037 + 1563TIP3 H153223 3.048 3.911 3.018 + 1563TIP3 H253224 3.197 3.893 3.036 + 1563TIP3 OH253225 2.916 3.578 1.329 + 1563TIP3 H153226 2.973 3.528 1.390 + 1563TIP3 H253227 2.836 3.525 1.322 + 1564TIP3 OH253228 2.899 3.706 1.827 + 1564TIP3 H153229 2.923 3.611 1.830 + 1564TIP3 H253230 2.979 3.742 1.784 + 1564TIP3 OH253231 2.921 3.764 2.368 + 1564TIP3 H153232 3.017 3.779 2.366 + 1564TIP3 H253233 2.904 3.770 2.464 + 1564TIP3 OH253234 2.940 3.837 2.652 + 1564TIP3 H153235 2.852 3.873 2.675 + 1564TIP3 H253236 2.988 3.918 2.627 + 1564TIP3 OH253237 1.385 3.717 3.020 + 1564TIP3 H153238 1.478 3.690 3.019 + 1564TIP3 H253239 1.340 3.630 3.024 + 1564TIP3 OH253240 3.164 3.236 3.166 + 1564TIP3 H153241 3.220 3.176 3.112 + 1564TIP3 H253242 3.172 3.319 3.115 + 1564TIP3 OH253243 2.945 3.427 1.822 + 1564TIP3 H153244 2.954 3.394 1.913 + 1564TIP3 H253245 2.865 3.378 1.792 + 1564TIP3 OH253246 1.461 3.546 2.300 + 1564TIP3 H153247 1.509 3.461 2.305 + 1564TIP3 H253248 1.530 3.607 2.332 + 1564TIP3 OH253249 1.317 3.813 2.401 + 1564TIP3 H153250 1.378 3.812 2.326 + 1564TIP3 H253251 1.348 3.892 2.448 + 1564TIP3 OH253252 3.137 3.463 3.004 + 1564TIP3 H153253 3.048 3.501 3.013 + 1564TIP3 H253254 3.119 3.400 2.931 + 1564TIP3 OH253255 3.142 3.474 1.491 + 1564TIP3 H153256 3.171 3.395 1.443 + 1564TIP3 H253257 3.222 3.528 1.494 + 1565TIP3 OH253258 1.367 3.448 1.807 + 1565TIP3 H153259 1.272 3.454 1.786 + 1565TIP3 H253260 1.407 3.509 1.742 + 1565TIP3 OH253261 1.371 3.342 2.625 + 1565TIP3 H153262 1.301 3.309 2.681 + 1565TIP3 H253263 1.321 3.387 2.555 + 1565TIP3 OH253264 3.011 3.268 2.829 + 1565TIP3 H153265 2.930 3.294 2.783 + 1565TIP3 H253266 3.032 3.182 2.786 + 1565TIP3 OH253267 2.361 3.429 2.250 + 1565TIP3 H153268 2.291 3.362 2.264 + 1565TIP3 H253269 2.418 3.384 2.187 + 1565TIP3 OH253270 2.855 3.235 2.296 + 1565TIP3 H153271 2.930 3.277 2.251 + 1565TIP3 H253272 2.780 3.259 2.239 + 1565TIP3 OH253273 3.064 3.341 2.083 + 1565TIP3 H153274 3.134 3.300 2.029 + 1565TIP3 H253275 3.095 3.434 2.090 + 1565TIP3 OH253276 1.595 3.300 2.005 + 1565TIP3 H153277 1.509 3.288 1.960 + 1565TIP3 H253278 1.637 3.213 1.989 + 1565TIP3 OH253279 1.477 3.250 1.592 + 1565TIP3 H153280 1.528 3.316 1.540 + 1565TIP3 H253281 1.436 3.305 1.661 + 1565TIP3 OH253282 2.042 3.286 1.991 + 1565TIP3 H153283 2.135 3.312 1.978 + 1565TIP3 H253284 2.039 3.274 2.087 + 1565TIP3 OH253285 2.604 3.287 2.134 + 1565TIP3 H153286 2.627 3.271 2.042 + 1565TIP3 H253287 2.562 3.202 2.158 + 1566TIP3 OH253288 2.713 3.288 1.731 + 1566TIP3 H153289 2.631 3.339 1.717 + 1566TIP3 H253290 2.678 3.198 1.745 + 1566TIP3 OH253291 1.647 3.432 1.435 + 1566TIP3 H153292 1.708 3.376 1.384 + 1566TIP3 H253293 1.707 3.465 1.505 + 1566TIP3 OH253294 2.157 3.451 1.696 + 1566TIP3 H153295 2.191 3.393 1.766 + 1566TIP3 H253296 2.177 3.538 1.735 + 1566TIP3 OH253297 1.574 3.325 2.958 + 1566TIP3 H153298 1.535 3.243 2.992 + 1566TIP3 H253299 1.667 3.312 2.981 + 1566TIP3 OH253300 1.816 3.264 3.132 + 1566TIP3 H153301 1.896 3.228 3.090 + 1566TIP3 H253302 1.778 3.184 3.172 + 1566TIP3 OH253303 2.708 3.147 3.145 + 1566TIP3 H153304 2.644 3.142 3.219 + 1566TIP3 H253305 2.703 3.239 3.115 + 1566TIP3 OH253306 4.195 4.093 2.349 + 1566TIP3 H153307 4.266 4.120 2.410 + 1566TIP3 H253308 4.238 4.094 2.264 + 1566TIP3 OH253309 3.509 4.083 2.502 + 1566TIP3 H153310 3.507 4.009 2.566 + 1566TIP3 H253311 3.584 4.134 2.536 + 1566TIP3 OH253312 3.279 3.884 1.893 + 1566TIP3 H153313 3.237 3.971 1.901 + 1566TIP3 H253314 3.209 3.832 1.852 + 1566TIP3 OH253315 3.368 4.126 2.081 + 1566TIP3 H153316 3.375 4.049 2.141 + 1566TIP3 H253317 3.452 4.119 2.035 + 1567TIP3 OH253318 3.739 3.605 2.160 + 1567TIP3 H153319 3.756 3.690 2.114 + 1567TIP3 H253320 3.708 3.552 2.084 + 1567TIP3 OH253321 3.422 3.869 2.210 + 1567TIP3 H153322 3.480 3.815 2.264 + 1567TIP3 H253323 3.431 3.826 2.123 + 1567TIP3 OH253324 3.954 4.014 2.152 + 1567TIP3 H153325 4.023 3.957 2.193 + 1567TIP3 H253326 3.901 3.947 2.104 + 1567TIP3 OH253327 3.893 4.266 2.548 + 1567TIP3 H153328 3.816 4.323 2.557 + 1567TIP3 H253329 3.964 4.333 2.547 + 1567TIP3 OH253330 3.588 3.660 2.385 + 1567TIP3 H153331 3.633 3.743 2.410 + 1567TIP3 H253332 3.634 3.636 2.301 + 1567TIP3 OH253333 4.005 3.247 2.289 + 1567TIP3 H153334 4.005 3.149 2.287 + 1567TIP3 H253335 3.927 3.263 2.343 + 1567TIP3 OH253336 4.268 4.123 1.745 + 1567TIP3 H153337 4.198 4.189 1.727 + 1567TIP3 H253338 4.327 4.142 1.672 + 1567TIP3 OH253339 4.286 3.954 1.477 + 1567TIP3 H153340 4.374 3.961 1.516 + 1567TIP3 H253341 4.297 3.895 1.402 + 1567TIP3 OH253342 3.759 4.204 2.047 + 1567TIP3 H153343 3.741 4.178 1.956 + 1567TIP3 H253344 3.840 4.154 2.067 + 1567TIP3 OH253345 3.809 4.073 2.382 + 1567TIP3 H153346 3.874 4.074 2.309 + 1567TIP3 H253347 3.846 4.142 2.441 + 1568TIP3 OH253348 3.596 4.147 2.773 + 1568TIP3 H153349 3.610 4.211 2.846 + 1568TIP3 H253350 3.499 4.142 2.772 + 1568TIP3 OH253351 3.647 4.088 1.796 + 1568TIP3 H153352 3.631 4.167 1.740 + 1568TIP3 H253353 3.583 4.025 1.761 + 1568TIP3 OH253354 3.244 4.311 2.675 + 1568TIP3 H153355 3.244 4.294 2.579 + 1568TIP3 H253356 3.276 4.226 2.711 + 1568TIP3 OH253357 4.231 3.284 2.793 + 1568TIP3 H153358 4.249 3.214 2.857 + 1568TIP3 H253359 4.139 3.263 2.767 + 1568TIP3 OH253360 4.234 3.561 1.467 + 1568TIP3 H153361 4.170 3.548 1.537 + 1568TIP3 H253362 4.202 3.498 1.401 + 1568TIP3 OH253363 3.764 3.824 2.511 + 1568TIP3 H153364 3.720 3.858 2.592 + 1568TIP3 H253365 3.791 3.909 2.469 + 1568TIP3 OH253366 3.775 3.831 1.998 + 1568TIP3 H153367 3.679 3.826 1.981 + 1568TIP3 H253368 3.810 3.817 1.908 + 1568TIP3 OH253369 4.270 3.891 1.949 + 1568TIP3 H153370 4.262 3.983 1.915 + 1568TIP3 H253371 4.364 3.883 1.969 + 1568TIP3 OH253372 3.521 3.838 2.686 + 1568TIP3 H153373 3.538 3.880 2.771 + 1568TIP3 H253374 3.478 3.755 2.713 + 1568TIP3 OH253375 3.863 3.605 1.351 + 1568TIP3 H153376 3.820 3.567 1.430 + 1568TIP3 H253377 3.788 3.621 1.293 + 1569TIP3 OH253378 3.201 3.593 2.059 + 1569TIP3 H153379 3.264 3.579 2.133 + 1569TIP3 H253380 3.247 3.553 1.983 + 1569TIP3 OH253381 3.361 3.635 1.630 + 1569TIP3 H153382 3.413 3.682 1.561 + 1569TIP3 H253383 3.289 3.698 1.645 + 1569TIP3 OH253384 4.313 3.984 2.605 + 1569TIP3 H153385 4.374 3.915 2.572 + 1569TIP3 H253386 4.270 3.933 2.676 + 1569TIP3 OH253387 4.049 3.574 2.102 + 1569TIP3 H153388 3.955 3.586 2.123 + 1569TIP3 H253389 4.090 3.601 2.186 + 1569TIP3 OH253390 3.507 3.717 1.970 + 1569TIP3 H153391 3.426 3.744 1.923 + 1569TIP3 H253392 3.535 3.638 1.920 + 1569TIP3 OH253393 3.874 3.747 1.732 + 1569TIP3 H153394 3.969 3.765 1.738 + 1569TIP3 H253395 3.843 3.808 1.662 + 1569TIP3 OH253396 3.722 3.876 1.513 + 1569TIP3 H153397 3.663 3.847 1.441 + 1569TIP3 H253398 3.803 3.893 1.464 + 1569TIP3 OH253399 3.608 4.315 2.980 + 1569TIP3 H153400 3.669 4.361 3.040 + 1569TIP3 H253401 3.530 4.305 3.038 + 1569TIP3 OH253402 4.127 3.798 2.267 + 1569TIP3 H153403 4.205 3.790 2.210 + 1569TIP3 H253404 4.172 3.802 2.354 + 1569TIP3 OH253405 3.684 3.487 1.905 + 1569TIP3 H153406 3.627 3.409 1.916 + 1569TIP3 H253407 3.760 3.451 1.857 + 1570TIP3 OH253408 4.015 3.653 2.552 + 1570TIP3 H153409 3.977 3.729 2.506 + 1570TIP3 H253410 4.094 3.694 2.591 + 1570TIP3 OH253411 4.072 4.327 1.709 + 1570TIP3 H153412 3.997 4.289 1.658 + 1570TIP3 H253413 4.039 4.325 1.800 + 1570TIP3 OH253414 3.595 4.239 2.258 + 1570TIP3 H153415 3.663 4.237 2.187 + 1570TIP3 H253416 3.622 4.163 2.311 + 1570TIP3 OH253417 3.311 4.080 2.801 + 1570TIP3 H153418 3.319 4.042 2.891 + 1570TIP3 H253419 3.236 4.031 2.763 + 1570TIP3 OH253420 4.000 4.015 3.011 + 1570TIP3 H153421 3.974 4.021 2.918 + 1570TIP3 H253422 4.090 4.054 3.005 + 1570TIP3 OH253423 3.409 4.093 1.458 + 1570TIP3 H153424 3.467 4.155 1.505 + 1570TIP3 H253425 3.323 4.111 1.502 + 1570TIP3 OH253426 3.461 3.552 2.739 + 1570TIP3 H153427 3.370 3.580 2.719 + 1570TIP3 H253428 3.442 3.471 2.791 + 1570TIP3 OH253429 3.586 -4.386 1.644 + 1570TIP3 H153430 3.494 -4.353 1.655 + 1570TIP3 H253431 3.630 -4.305 1.615 + 1570TIP3 OH253432 4.323 3.592 2.671 + 1570TIP3 H153433 4.395 3.534 2.696 + 1570TIP3 H253434 4.267 3.534 2.619 + 1570TIP3 OH253435 4.142 3.680 1.842 + 1570TIP3 H153436 4.200 3.754 1.871 + 1570TIP3 H253437 4.103 3.659 1.929 + 1571TIP3 OH253438 4.176 3.796 2.779 + 1571TIP3 H153439 4.194 3.830 2.868 + 1571TIP3 H253440 4.244 3.726 2.771 + 1571TIP3 OH253441 4.195 3.388 1.964 + 1571TIP3 H153442 4.166 3.469 2.011 + 1571TIP3 H253443 4.272 3.421 1.913 + 1571TIP3 OH253444 3.767 3.494 1.589 + 1571TIP3 H153445 3.772 3.573 1.646 + 1571TIP3 H253446 3.849 3.447 1.612 + 1571TIP3 OH253447 3.421 3.800 1.412 + 1571TIP3 H153448 3.435 3.895 1.427 + 1571TIP3 H253449 3.339 3.799 1.361 + 1571TIP3 OH253450 3.560 3.309 2.309 + 1571TIP3 H153451 3.549 3.318 2.213 + 1571TIP3 H253452 3.512 3.226 2.327 + 1571TIP3 OH253453 3.364 4.307 3.097 + 1571TIP3 H153454 3.345 4.211 3.094 + 1571TIP3 H253455 3.284 4.348 3.061 + 1571TIP3 OH253456 3.948 4.324 3.049 + 1571TIP3 H153457 3.957 4.344 2.954 + 1571TIP3 H253458 4.015 4.253 3.058 + 1571TIP3 OH253459 3.424 4.025 3.064 + 1571TIP3 H153460 3.496 3.961 3.058 + 1571TIP3 H253461 3.424 4.046 3.159 + 1571TIP3 OH253462 3.877 4.163 1.580 + 1571TIP3 H153463 3.811 4.114 1.630 + 1571TIP3 H253464 3.899 4.100 1.509 + 1571TIP3 OH253465 3.793 3.928 2.794 + 1571TIP3 H153466 3.743 4.008 2.819 + 1571TIP3 H253467 3.863 3.967 2.738 + 1572TIP3 OH253468 3.977 3.955 1.401 + 1572TIP3 H153469 3.971 3.967 1.304 + 1572TIP3 H253470 4.072 3.970 1.416 + 1572TIP3 OH253471 3.833 3.640 2.862 + 1572TIP3 H153472 3.912 3.608 2.818 + 1572TIP3 H253473 3.839 3.737 2.849 + 1572TIP3 OH253474 4.037 4.051 2.670 + 1572TIP3 H153475 4.126 4.045 2.629 + 1572TIP3 H253476 4.016 4.144 2.652 + 1572TIP3 OH253477 3.682 3.834 3.104 + 1572TIP3 H153478 3.625 3.757 3.085 + 1572TIP3 H253479 3.754 3.823 3.040 + 1572TIP3 OH253480 3.950 3.283 2.711 + 1572TIP3 H153481 3.950 3.370 2.673 + 1572TIP3 H253482 3.894 3.232 2.648 + 1572TIP3 OH253483 4.112 3.704 3.077 + 1572TIP3 H153484 4.080 3.674 3.163 + 1572TIP3 H253485 4.037 3.690 3.020 + 1572TIP3 OH253486 3.531 3.594 3.069 + 1572TIP3 H153487 3.524 3.516 3.010 + 1572TIP3 H253488 3.513 3.554 3.156 + 1572TIP3 OH253489 3.970 3.201 3.013 + 1572TIP3 H153490 4.040 3.133 3.001 + 1572TIP3 H253491 3.962 3.232 2.921 + 1572TIP3 OH253492 3.273 4.188 2.396 + 1572TIP3 H153493 3.281 4.203 2.301 + 1572TIP3 H253494 3.364 4.161 2.421 + 1572TIP3 OH253495 3.279 3.717 3.008 + 1572TIP3 H153496 3.371 3.688 3.023 + 1572TIP3 H253497 3.232 3.632 3.016 + 1573TIP3 OH253498 3.353 3.530 2.292 + 1573TIP3 H153499 3.402 3.447 2.302 + 1573TIP3 H253500 3.411 3.591 2.339 + 1573TIP3 OH253501 3.209 3.811 2.403 + 1573TIP3 H153502 3.262 3.816 2.321 + 1573TIP3 H253503 3.236 3.892 2.448 + 1573TIP3 OH253504 3.252 3.452 1.812 + 1573TIP3 H153505 3.158 3.452 1.788 + 1573TIP3 H253506 3.292 3.509 1.743 + 1573TIP3 OH253507 3.243 3.329 2.631 + 1573TIP3 H153508 3.169 3.303 2.688 + 1573TIP3 H253509 3.197 3.384 2.565 + 1573TIP3 OH253510 4.260 3.378 2.264 + 1573TIP3 H153511 4.167 3.353 2.258 + 1573TIP3 H253512 4.291 3.367 2.173 + 1573TIP3 OH253513 3.483 3.302 2.018 + 1573TIP3 H153514 3.397 3.295 1.973 + 1573TIP3 H253515 3.521 3.214 2.000 + 1573TIP3 OH253516 3.365 3.249 1.593 + 1573TIP3 H153517 3.413 3.315 1.540 + 1573TIP3 H253518 3.320 3.304 1.659 + 1573TIP3 OH253519 3.933 3.283 1.992 + 1573TIP3 H153520 4.026 3.313 1.982 + 1573TIP3 H253521 3.928 3.274 2.088 + 1573TIP3 OH253522 3.532 3.431 1.436 + 1573TIP3 H153523 3.593 3.377 1.382 + 1573TIP3 H253524 3.592 3.465 1.504 + 1573TIP3 OH253525 4.068 3.452 1.692 + 1573TIP3 H153526 4.065 3.390 1.767 + 1573TIP3 H253527 4.060 3.538 1.736 + 1574TIP3 OH253528 3.461 3.330 2.961 + 1574TIP3 H153529 3.417 3.248 2.988 + 1574TIP3 H253530 3.554 3.308 2.973 + 1574TIP3 OH253531 3.719 3.255 3.155 + 1574TIP3 H153532 3.780 3.226 3.085 + 1574TIP3 H253533 3.659 3.178 3.164 + 1574TIP3 OH253534 -3.200 -3.411 3.983 + 1574TIP3 H153535 -3.173 -3.324 4.015 + 1574TIP3 H253536 -3.242 -3.389 3.898 + 1574TIP3 OH253537 -3.279 -3.426 4.259 + 1574TIP3 H153538 -3.279 -3.506 4.315 + 1574TIP3 H253539 -3.274 -3.463 4.169 + 1574TIP3 OH253540 -2.925 -3.153 4.036 + 1574TIP3 H153541 -2.960 -3.220 4.098 + 1574TIP3 H253542 -2.878 -3.099 4.102 + 1574TIP3 OH253543 -3.952 -3.005 4.244 + 1574TIP3 H153544 -3.990 -3.092 4.224 + 1574TIP3 H253545 -3.858 -3.029 4.255 + 1574TIP3 OH253546 -4.187 -3.570 3.683 + 1574TIP3 H153547 -4.216 -3.513 3.757 + 1574TIP3 H253548 -4.215 -3.656 3.713 + 1574TIP3 OH253549 -4.198 -3.442 3.936 + 1574TIP3 H153550 -4.195 -3.479 4.025 + 1574TIP3 H253551 -4.118 -3.389 3.934 + 1574TIP3 OH253552 -3.213 -2.613 4.110 + 1574TIP3 H153553 -3.148 -2.678 4.079 + 1574TIP3 H253554 -3.233 -2.643 4.200 + 1574TIP3 OH253555 -3.477 -3.202 4.275 + 1574TIP3 H153556 -3.432 -3.273 4.226 + 1574TIP3 H253557 -3.398 -3.167 4.321 + 1575TIP3 OH253558 -3.118 -3.724 4.321 + 1575TIP3 H153559 -3.077 -3.809 4.344 + 1575TIP3 H253560 -3.112 -3.722 4.224 + 1575TIP3 OH253561 -3.811 -3.940 4.041 + 1575TIP3 H153562 -3.789 -3.856 3.998 + 1575TIP3 H253563 -3.839 -3.993 3.964 + 1575TIP3 OH253564 -3.013 -3.917 3.874 + 1575TIP3 H153565 -2.955 -3.964 3.939 + 1575TIP3 H253566 -2.946 -3.877 3.816 + 1575TIP3 OH253567 -4.117 -3.673 4.109 + 1575TIP3 H153568 -4.075 -3.737 4.167 + 1575TIP3 H253569 -4.110 -3.717 4.023 + 1575TIP3 OH253570 -3.603 -3.531 4.056 + 1575TIP3 H153571 -3.526 -3.584 4.082 + 1575TIP3 H253572 -3.647 -3.591 3.992 + 1575TIP3 OH253573 -3.172 -3.080 3.796 + 1575TIP3 H153574 -3.200 -3.109 3.709 + 1575TIP3 H253575 -3.219 -2.997 3.809 + 1575TIP3 OH253576 -2.829 -4.012 4.072 + 1575TIP3 H153577 -2.864 -4.066 4.144 + 1575TIP3 H253578 -2.777 -3.949 4.124 + 1575TIP3 OH253579 -3.878 -3.848 4.297 + 1575TIP3 H153580 -3.903 -3.756 4.281 + 1575TIP3 H253581 -3.887 -3.890 4.209 + 1575TIP3 OH253582 -4.182 -3.118 3.628 + 1575TIP3 H153583 -4.265 -3.102 3.578 + 1575TIP3 H253584 -4.191 -3.058 3.704 + 1575TIP3 OH253585 -2.823 -3.058 4.264 + 1575TIP3 H153586 -2.890 -3.058 4.335 + 1575TIP3 H253587 -2.756 -2.999 4.300 + 1576TIP3 OH253588 -3.518 4.379 4.169 + 1576TIP3 H153589 -3.507 4.287 4.194 + 1576TIP3 H253590 -3.589 4.410 4.228 + 1576TIP3 OH253591 -3.024 -2.777 3.965 + 1576TIP3 H153592 -2.973 -2.855 3.934 + 1576TIP3 H253593 -2.958 -2.707 3.951 + 1576TIP3 OH253594 -2.873 -2.987 3.824 + 1576TIP3 H153595 -2.918 -3.034 3.752 + 1576TIP3 H253596 -2.884 -3.052 3.897 + 1576TIP3 OH253597 -3.299 -3.406 3.639 + 1576TIP3 H153598 -3.365 -3.358 3.586 + 1576TIP3 H253599 -3.224 -3.410 3.577 + 1576TIP3 OH253600 -3.267 -3.594 3.348 + 1576TIP3 H153601 -3.196 -3.564 3.407 + 1576TIP3 H253602 -3.218 -3.654 3.289 + 1576TIP3 OH253603 -2.945 -3.416 3.749 + 1576TIP3 H153604 -3.005 -3.389 3.820 + 1576TIP3 H253605 -2.882 -3.471 3.798 + 1576TIP3 OH253606 -3.776 -3.332 3.921 + 1576TIP3 H153607 -3.818 -3.378 3.846 + 1576TIP3 H253608 -3.723 -3.402 3.962 + 1576TIP3 OH253609 -3.674 -3.010 4.154 + 1576TIP3 H153610 -3.663 -3.059 4.073 + 1576TIP3 H253611 -3.598 -3.038 4.206 + 1576TIP3 OH253612 -3.766 -3.450 4.270 + 1576TIP3 H153613 -3.698 -3.467 4.202 + 1576TIP3 H253614 -3.712 -3.429 4.348 + 1576TIP3 OH253615 -3.051 -3.468 3.495 + 1576TIP3 H153616 -3.001 -3.443 3.576 + 1576TIP3 H253617 -3.000 -3.419 3.426 + 1577TIP3 OH253618 -3.304 -2.800 3.830 + 1577TIP3 H153619 -3.253 -2.795 3.913 + 1577TIP3 H253620 -3.369 -2.729 3.841 + 1577TIP3 OH253621 -2.730 -4.321 3.415 + 1577TIP3 H153622 -2.773 -4.324 3.502 + 1577TIP3 H253623 -2.651 -4.270 3.438 + 1577TIP3 OH253624 -3.893 -3.464 3.678 + 1577TIP3 H153625 -3.919 -3.388 3.624 + 1577TIP3 H253626 -3.968 -3.524 3.664 + 1577TIP3 OH253627 -2.565 -2.882 3.295 + 1577TIP3 H153628 -2.548 -2.788 3.319 + 1577TIP3 H253629 -2.479 -2.923 3.317 + 1577TIP3 OH253630 -4.286 -2.899 4.214 + 1577TIP3 H153631 -4.210 -2.950 4.245 + 1577TIP3 H253632 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-0.914 -3.338 3.287 + 1590TIP3 OH254014 -1.452 -3.993 3.340 + 1590TIP3 H154015 -1.503 -4.000 3.422 + 1590TIP3 H254016 -1.500 -4.057 3.283 + 1590TIP3 OH254017 -1.881 -3.705 3.887 + 1590TIP3 H154018 -1.976 -3.713 3.867 + 1590TIP3 H254019 -1.843 -3.725 3.799 + 1590TIP3 OH254020 -1.301 -3.634 3.776 + 1590TIP3 H154021 -1.360 -3.573 3.727 + 1590TIP3 H254022 -1.252 -3.678 3.704 + 1590TIP3 OH254023 -1.228 -3.729 4.032 + 1590TIP3 H154024 -1.257 -3.677 3.953 + 1590TIP3 H254025 -1.220 -3.816 3.987 + 1590TIP3 OH254026 -1.805 -3.943 3.235 + 1590TIP3 H154027 -1.838 -3.978 3.320 + 1590TIP3 H254028 -1.886 -3.931 3.184 + 1590TIP3 OH254029 -2.458 -3.956 3.944 + 1590TIP3 H154030 -2.402 -3.956 4.023 + 1590TIP3 H254031 -2.401 -3.994 3.876 + 1590TIP3 OH254032 -2.301 -3.912 3.513 + 1590TIP3 H154033 -2.246 -3.861 3.450 + 1590TIP3 H254034 -2.371 -3.846 3.532 + 1590TIP3 OH254035 -1.628 -3.950 3.985 + 1590TIP3 H154036 -1.717 -3.962 4.022 + 1590TIP3 H254037 -1.570 -3.976 4.057 + 1591TIP3 OH254038 -2.150 -3.827 3.854 + 1591TIP3 H154039 -2.230 -3.796 3.807 + 1591TIP3 H254040 -2.122 -3.906 3.803 + 1591TIP3 OH254041 -1.800 -3.794 3.617 + 1591TIP3 H154042 -1.703 -3.789 3.633 + 1591TIP3 H254043 -1.815 -3.728 3.548 + 1591TIP3 OH254044 -1.184 -4.072 4.270 + 1591TIP3 H154045 -1.241 -4.046 4.344 + 1591TIP3 H254046 -1.243 -4.080 4.194 + 1591TIP3 OH254047 -1.944 -3.665 3.393 + 1591TIP3 H154048 -1.998 -3.695 3.319 + 1591TIP3 H254049 -1.860 -3.645 3.348 + 1591TIP3 OH254050 -1.510 -3.709 4.184 + 1591TIP3 H154051 -1.442 -3.743 4.123 + 1591TIP3 H254052 -1.503 -3.771 4.258 + 1591TIP3 OH254053 -1.988 -4.066 3.793 + 1591TIP3 H154054 -2.032 -4.153 3.801 + 1591TIP3 H254055 -1.905 -4.088 3.748 + 1591TIP3 OH254056 -1.595 -3.206 3.581 + 1591TIP3 H154057 -1.670 -3.259 3.546 + 1591TIP3 H254058 -1.611 -3.206 3.678 + 1591TIP3 OH254059 -1.178 -3.951 3.367 + 1591TIP3 H154060 -1.275 -3.959 3.376 + 1591TIP3 H254061 -1.157 -3.894 3.444 + 1591TIP3 OH254062 -1.109 -3.745 3.554 + 1591TIP3 H154063 -1.033 -3.763 3.612 + 1591TIP3 H254064 -1.087 -3.659 3.514 + 1591TIP3 OH254065 -2.097 -3.306 4.170 + 1591TIP3 H154066 -2.033 -3.286 4.100 + 1591TIP3 H254067 -2.045 -3.370 4.222 + 1592TIP3 OH254068 -1.353 -3.072 3.472 + 1592TIP3 H154069 -1.378 -2.987 3.512 + 1592TIP3 H254070 -1.426 -3.129 3.501 + 1592TIP3 OH254071 -0.644 -3.749 3.537 + 1592TIP3 H154072 -0.708 -3.767 3.466 + 1592TIP3 H254073 -0.637 -3.652 3.528 + 1592TIP3 OH254074 -0.829 -2.882 3.547 + 1592TIP3 H154075 -0.854 -2.959 3.601 + 1592TIP3 H254076 -0.775 -2.921 3.477 + 1592TIP3 OH254077 -1.107 -3.342 4.254 + 1592TIP3 H154078 -1.202 -3.358 4.265 + 1592TIP3 H254079 -1.079 -3.419 4.200 + 1592TIP3 OH254080 -1.838 -2.949 3.863 + 1592TIP3 H154081 -1.798 -2.862 3.882 + 1592TIP3 H254082 -1.931 -2.927 3.871 + 1592TIP3 OH254083 -2.242 -3.462 3.351 + 1592TIP3 H154084 -2.183 -3.396 3.390 + 1592TIP3 H254085 -2.329 -3.433 3.384 + 1592TIP3 OH254086 -1.658 -3.172 3.858 + 1592TIP3 H154087 -1.694 -3.081 3.858 + 1592TIP3 H254088 -1.732 -3.221 3.896 + 1592TIP3 OH254089 -1.788 -2.648 3.808 + 1592TIP3 H154090 -1.886 -2.649 3.811 + 1592TIP3 H254091 -1.767 -2.559 3.839 + 1592TIP3 OH254092 -1.083 -3.042 3.336 + 1592TIP3 H154093 -1.042 -3.088 3.411 + 1592TIP3 H254094 -1.176 -3.054 3.360 + 1592TIP3 OH254095 -0.609 -2.616 3.389 + 1592TIP3 H154096 -0.540 -2.552 3.367 + 1592TIP3 H254097 -0.686 -2.556 3.390 + 1593TIP3 OH254098 -0.986 -3.181 3.572 + 1593TIP3 H154099 -1.016 -3.251 3.633 + 1593TIP3 H254100 -0.890 -3.183 3.586 + 1593TIP3 OH254101 -1.659 -2.937 3.193 + 1593TIP3 H154102 -1.630 -3.017 3.146 + 1593TIP3 H254103 -1.701 -2.975 3.272 + 1593TIP3 OH254104 -1.774 -2.984 3.463 + 1593TIP3 H154105 -1.726 -3.037 3.528 + 1593TIP3 H254106 -1.762 -2.894 3.497 + 1593TIP3 OH254107 -2.092 -3.241 3.503 + 1593TIP3 H154108 -2.164 -3.202 3.557 + 1593TIP3 H254109 -2.043 -3.161 3.478 + 1593TIP3 OH254110 -1.479 -2.822 3.528 + 1593TIP3 H154111 -1.561 -2.775 3.547 + 1593TIP3 H254112 -1.446 -2.774 3.451 + 1593TIP3 OH254113 -1.540 -3.832 3.728 + 1593TIP3 H154114 -1.443 -3.824 3.732 + 1593TIP3 H254115 -1.553 -3.874 3.816 + 1593TIP3 OH254116 -1.759 -2.715 3.527 + 1593TIP3 H154117 -1.766 -2.632 3.476 + 1593TIP3 H254118 -1.776 -2.684 3.618 + 1593TIP3 OH254119 -1.885 -4.053 3.483 + 1593TIP3 H154120 -1.885 -3.969 3.533 + 1593TIP3 H254121 -1.795 -4.085 3.506 + 1593TIP3 OH254122 -1.010 -3.573 4.137 + 1593TIP3 H154123 -1.086 -3.622 4.100 + 1593TIP3 H254124 -0.954 -3.647 4.170 + 1593TIP3 OH254125 -2.048 -2.960 3.379 + 1593TIP3 H154126 -1.977 -2.910 3.422 + 1593TIP3 H254127 -1.996 -3.010 3.315 + 1594TIP3 OH254128 -2.233 -3.745 3.291 + 1594TIP3 H154129 -2.219 -3.652 3.315 + 1594TIP3 H254130 -2.321 -3.742 3.251 + 1594TIP3 OH254131 -0.800 -2.476 4.358 + 1594TIP3 H154132 -0.861 -2.439 4.291 + 1594TIP3 H254133 -0.771 -2.555 4.312 + 1594TIP3 OH254134 -2.218 -4.244 4.179 + 1594TIP3 H154135 -2.188 -4.241 4.087 + 1594TIP3 H254136 -2.184 -4.332 4.205 + 1594TIP3 OH254137 -2.265 -2.897 3.799 + 1594TIP3 H154138 -2.334 -2.831 3.814 + 1594TIP3 H254139 -2.199 -2.845 3.751 + 1594TIP3 OH254140 -1.437 -2.766 3.243 + 1594TIP3 H154141 -1.513 -2.827 3.235 + 1594TIP3 H254142 -1.367 -2.822 3.207 + 1594TIP3 OH254143 -0.975 -2.775 3.255 + 1594TIP3 H154144 -0.959 -2.856 3.306 + 1594TIP3 H254145 -0.895 -2.771 3.198 + 1594TIP3 OH254146 -1.895 -3.194 3.227 + 1594TIP3 H154147 -1.878 -3.252 3.303 + 1594TIP3 H254148 -1.808 -3.197 3.183 + 1594TIP3 OH254149 -1.370 -3.060 3.188 + 1594TIP3 H154150 -1.375 -3.064 3.286 + 1594TIP3 H254151 -1.377 -3.156 3.167 + 1594TIP3 OH254152 -1.786 -3.384 3.461 + 1594TIP3 H154153 -1.846 -3.435 3.517 + 1594TIP3 H254154 -1.755 -3.453 3.398 + 1594TIP3 OH254155 -1.691 -3.584 3.287 + 1594TIP3 H154156 -1.694 -3.575 3.190 + 1594TIP3 H254157 -1.595 -3.587 3.303 + 1595TIP3 OH254158 -0.737 -3.339 3.210 + 1595TIP3 H154159 -0.768 -3.366 3.122 + 1595TIP3 H254160 -0.743 -3.242 3.200 + 1595TIP3 OH254161 -1.715 -2.458 3.396 + 1595TIP3 H154162 -1.619 -2.449 3.408 + 1595TIP3 H254163 -1.726 -2.415 3.310 + 1595TIP3 OH254164 -2.323 -3.020 3.350 + 1595TIP3 H154165 -2.228 -3.000 3.364 + 1595TIP3 H254166 -2.319 -3.099 3.292 + 1595TIP3 OH254167 -2.416 -2.494 3.821 + 1595TIP3 H154168 -2.483 -2.536 3.761 + 1595TIP3 H254169 -2.413 -2.560 3.894 + 1595TIP3 OH254170 -2.405 -2.686 4.015 + 1595TIP3 H154171 -2.404 -2.777 4.046 + 1595TIP3 H254172 -2.337 -2.647 4.073 + 1595TIP3 OH254173 -0.604 -2.640 4.282 + 1595TIP3 H154174 -0.617 -2.616 4.376 + 1595TIP3 H254175 -0.537 -2.575 4.258 + 1595TIP3 OH254176 -0.699 -3.198 3.613 + 1595TIP3 H154177 -0.609 -3.164 3.630 + 1595TIP3 H254178 -0.710 -3.258 3.688 + 1595TIP3 OH254179 -0.636 -3.408 3.825 + 1595TIP3 H154180 -0.717 -3.455 3.854 + 1595TIP3 H254181 -0.592 -3.389 3.909 + 1595TIP3 OH254182 -0.643 -3.178 4.324 + 1595TIP3 H154183 -0.622 -3.205 4.235 + 1595TIP3 H254184 -0.695 -3.098 4.308 + 1595TIP3 OH254185 -0.627 -3.453 3.469 + 1595TIP3 H154186 -0.679 -3.427 3.390 + 1595TIP3 H254187 -0.642 -3.376 3.527 + 1596TIP3 OH254188 -0.802 -3.698 3.292 + 1596TIP3 H154189 -0.773 -3.640 3.221 + 1596TIP3 H254190 -0.826 -3.779 3.246 + 1596TIP3 OH254191 -0.852 -3.583 3.894 + 1596TIP3 H154192 -0.867 -3.676 3.867 + 1596TIP3 H254193 -0.900 -3.579 3.979 + 1596TIP3 OH254194 -2.374 -3.410 4.260 + 1596TIP3 H154195 -2.338 -3.373 4.178 + 1596TIP3 H254196 -2.297 -3.407 4.318 + 1596TIP3 OH254197 -0.853 -3.977 3.200 + 1596TIP3 H154198 -0.799 -4.013 3.273 + 1596TIP3 H254199 -0.939 -4.019 3.216 + 1596TIP3 OH254200 -0.872 -3.820 3.712 + 1596TIP3 H154201 -0.872 -3.916 3.727 + 1596TIP3 H254202 -0.786 -3.808 3.668 + 1596TIP3 OH254203 -0.856 -3.772 4.220 + 1596TIP3 H154204 -0.761 -3.779 4.234 + 1596TIP3 H254205 -0.893 -3.792 4.308 + 1596TIP3 OH254206 -0.836 -4.104 3.715 + 1596TIP3 H154207 -0.851 -4.131 3.806 + 1596TIP3 H254208 -0.911 -4.148 3.671 + 1596TIP3 OH254209 -2.301 -3.983 4.189 + 1596TIP3 H154210 -2.286 -4.080 4.198 + 1596TIP3 H254211 -2.238 -3.949 4.254 + 1596TIP3 OH254212 -2.463 -3.697 4.302 + 1596TIP3 H154213 -2.418 -3.735 4.224 + 1596TIP3 H254214 -2.434 -3.604 4.296 + 1596TIP3 OH254215 -0.634 -4.052 3.366 + 1596TIP3 H154216 -0.618 -4.143 3.340 + 1596TIP3 H254217 -0.546 -4.017 3.386 + 1597TIP3 OH254218 -2.401 -4.105 3.689 + 1597TIP3 H154219 -2.496 -4.093 3.672 + 1597TIP3 H254220 -2.361 -4.035 3.634 + 1597TIP3 OH254221 -0.947 -2.568 3.891 + 1597TIP3 H154222 -0.888 -2.593 3.819 + 1597TIP3 H254223 -0.886 -2.531 3.957 + 1597TIP3 OH254224 -2.266 -2.673 4.348 + 1597TIP3 H154225 -2.221 -2.750 4.383 + 1597TIP3 H254226 -2.210 -2.650 4.270 + 1597TIP3 OH254227 -1.924 -2.822 4.122 + 1597TIP3 H154228 -2.009 -2.866 4.139 + 1597TIP3 H254229 -1.955 -2.729 4.123 + 1597TIP3 OH254230 -1.704 -2.688 4.221 + 1597TIP3 H154231 -1.747 -2.759 4.171 + 1597TIP3 H254232 -1.742 -2.704 4.308 + 1597TIP3 OH254233 -0.881 -4.344 4.160 + 1597TIP3 H154234 -0.837 -4.274 4.111 + 1597TIP3 H254235 -0.976 -4.321 4.153 + 1597TIP3 OH254236 -0.660 -4.223 3.966 + 1597TIP3 H154237 -0.648 -4.240 3.873 + 1597TIP3 H254238 -0.688 -4.131 3.970 + 1597TIP3 OH254239 -2.179 -4.285 3.864 + 1597TIP3 H154240 -2.270 -4.309 3.845 + 1597TIP3 H254241 -2.141 -4.367 3.896 + 1597TIP3 OH254242 -2.320 -4.291 3.487 + 1597TIP3 H154243 -2.273 -4.242 3.417 + 1597TIP3 H254244 -2.356 -4.218 3.540 + 1597TIP3 OH254245 -1.703 -4.262 3.868 + 1597TIP3 H154246 -1.625 -4.209 3.886 + 1597TIP3 H254247 -1.726 -4.290 3.958 + 1598TIP3 OH254248 -1.147 -4.288 4.041 + 1598TIP3 H154249 -1.193 -4.249 3.965 + 1598TIP3 H254250 -1.194 -4.370 4.061 + 1598TIP3 OH254251 -1.064 -4.269 3.599 + 1598TIP3 H154252 -1.138 -4.206 3.611 + 1598TIP3 H254253 -1.101 -4.350 3.636 + 1598TIP3 OH254254 -2.281 -2.697 3.588 + 1598TIP3 H154255 -2.348 -2.704 3.518 + 1598TIP3 H254256 -2.279 -2.602 3.602 + 1598TIP3 OH254257 -2.127 -4.126 3.333 + 1598TIP3 H154258 -2.056 -4.161 3.275 + 1598TIP3 H254259 -2.074 -4.074 3.396 + 1598TIP3 OH254260 -1.612 -4.062 3.580 + 1598TIP3 H154261 -1.568 -4.134 3.627 + 1598TIP3 H254262 -1.585 -3.985 3.635 + 1598TIP3 OH254263 -1.410 -2.512 3.403 + 1598TIP3 H154264 -1.312 -2.512 3.401 + 1598TIP3 H254265 -1.429 -2.579 3.337 + 1598TIP3 OH254266 -0.757 -2.611 3.664 + 1598TIP3 H154267 -0.782 -2.695 3.619 + 1598TIP3 H254268 -0.763 -2.549 3.590 + 1598TIP3 OH254269 -2.132 -2.600 3.273 + 1598TIP3 H154270 -2.157 -2.577 3.364 + 1598TIP3 H254271 -2.056 -2.659 3.287 + 1598TIP3 OH254272 0.603 -3.370 3.923 + 1598TIP3 H154273 0.611 -3.273 3.930 + 1598TIP3 H254274 0.534 -3.378 3.855 + 1598TIP3 OH254275 0.498 -3.429 4.247 + 1598TIP3 H154276 0.494 -3.504 4.308 + 1598TIP3 H254277 0.489 -3.471 4.161 + 1599TIP3 OH254278 0.850 -3.152 4.035 + 1599TIP3 H154279 0.814 -3.222 4.092 + 1599TIP3 H254280 0.894 -3.101 4.106 + 1599TIP3 OH254281 -0.491 -3.650 3.781 + 1599TIP3 H154282 -0.542 -3.567 3.782 + 1599TIP3 H254283 -0.559 -3.713 3.754 + 1599TIP3 OH254284 -0.386 -3.394 4.048 + 1599TIP3 H154285 -0.394 -3.491 4.057 + 1599TIP3 H254286 -0.350 -3.387 3.958 + 1599TIP3 OH254287 0.558 -2.615 4.110 + 1599TIP3 H154288 0.626 -2.678 4.082 + 1599TIP3 H254289 0.538 -2.643 4.201 + 1599TIP3 OH254290 0.305 -3.199 4.278 + 1599TIP3 H154291 0.346 -3.267 4.223 + 1599TIP3 H254292 0.387 -3.163 4.319 + 1599TIP3 OH254293 0.654 -3.722 4.321 + 1599TIP3 H154294 0.692 -3.808 4.345 + 1599TIP3 H254295 0.660 -3.722 4.223 + 1599TIP3 OH254296 -0.040 -3.940 4.042 + 1599TIP3 H154297 -0.018 -3.856 3.997 + 1599TIP3 H254298 -0.070 -3.993 3.964 + 1599TIP3 OH254299 0.759 -3.918 3.874 + 1599TIP3 H154300 0.816 -3.964 3.938 + 1599TIP3 H254301 0.825 -3.877 3.816 + 1599TIP3 OH254302 -0.342 -3.674 4.100 + 1599TIP3 H154303 -0.299 -3.740 4.155 + 1599TIP3 H254304 -0.341 -3.720 4.014 + 1599TIP3 OH254305 0.166 -3.530 4.059 + 1599TIP3 H154306 0.243 -3.585 4.083 + 1599TIP3 H254307 0.124 -3.585 3.990 + 1600TIP3 OH254308 0.599 -3.084 3.793 + 1600TIP3 H154309 0.571 -3.101 3.702 + 1600TIP3 H254310 0.558 -2.998 3.812 + 1600TIP3 OH254311 0.946 -4.014 4.071 + 1600TIP3 H154312 0.906 -4.066 4.143 + 1600TIP3 H254313 0.994 -3.949 4.126 + 1600TIP3 OH254314 -0.111 -3.850 4.297 + 1600TIP3 H154315 -0.128 -3.757 4.279 + 1600TIP3 H254316 -0.113 -3.891 4.208 + 1600TIP3 OH254317 -0.426 -3.112 3.628 + 1600TIP3 H154318 -0.443 -3.065 3.545 + 1600TIP3 H254319 -0.408 -3.039 3.692 + 1600TIP3 OH254320 0.946 -3.091 4.277 + 1600TIP3 H154321 0.870 -3.074 4.336 + 1600TIP3 H254322 0.995 -3.009 4.285 + 1600TIP3 OH254323 0.249 4.378 4.165 + 1600TIP3 H154324 0.267 4.288 4.195 + 1600TIP3 H254325 0.184 4.410 4.229 + 1600TIP3 OH254326 0.746 -2.771 3.952 + 1600TIP3 H154327 0.798 -2.851 3.931 + 1600TIP3 H254328 0.816 -2.703 3.948 + 1600TIP3 OH254329 0.901 -2.991 3.819 + 1600TIP3 H154330 0.843 -3.033 3.754 + 1600TIP3 H254331 0.889 -3.051 3.896 + 1600TIP3 OH254332 0.475 -3.415 3.642 + 1600TIP3 H154333 0.410 -3.354 3.603 + 1600TIP3 H254334 0.548 -3.410 3.577 + 1600TIP3 OH254335 0.504 -3.595 3.346 + 1600TIP3 H154336 0.573 -3.565 3.408 + 1600TIP3 H254337 0.557 -3.653 3.288 + 1601TIP3 OH254338 0.825 -3.415 3.750 + 1601TIP3 H154339 0.760 -3.392 3.819 + 1601TIP3 H254340 0.887 -3.470 3.801 + 1601TIP3 OH254341 -0.032 -3.327 3.944 + 1601TIP3 H154342 -0.061 -3.372 3.863 + 1601TIP3 H254343 0.027 -3.391 3.985 + 1601TIP3 OH254344 0.067 -3.030 4.165 + 1601TIP3 H154345 0.098 -3.049 4.076 + 1601TIP3 H254346 0.150 -3.020 4.214 + 1601TIP3 OH254347 -0.001 -3.443 4.269 + 1601TIP3 H154348 0.063 -3.463 4.198 + 1601TIP3 H254349 0.059 -3.435 4.345 + 1601TIP3 OH254350 0.723 -3.472 3.495 + 1601TIP3 H154351 0.770 -3.443 3.576 + 1601TIP3 H254352 0.772 -3.420 3.427 + 1601TIP3 OH254353 0.462 -2.811 3.856 + 1601TIP3 H154354 0.520 -2.778 3.925 + 1601TIP3 H254355 0.419 -2.730 3.823 + 1601TIP3 OH254356 1.042 -4.322 3.415 + 1601TIP3 H154357 0.996 -4.323 3.501 + 1601TIP3 H254358 1.120 -4.270 3.440 + 1601TIP3 OH254359 -0.119 -3.459 3.683 + 1601TIP3 H154360 -0.140 -3.384 3.624 + 1601TIP3 H254361 -0.183 -3.525 3.655 + 1601TIP3 OH254362 1.205 -2.882 3.298 + 1601TIP3 H154363 1.220 -2.789 3.321 + 1601TIP3 H254364 1.292 -2.922 3.319 + 1601TIP3 OH254365 -0.490 -2.921 4.260 + 1601TIP3 H154366 -0.404 -2.882 4.244 + 1601TIP3 H254367 -0.542 -2.841 4.278 + 1602TIP3 OH254368 0.423 -2.539 3.699 + 1602TIP3 H154369 0.424 -2.526 3.602 + 1602TIP3 H254370 0.424 -2.448 3.732 + 1602TIP3 OH254371 -0.197 -2.625 3.865 + 1602TIP3 H154372 -0.183 -2.674 3.948 + 1602TIP3 H254373 -0.281 -2.663 3.835 + 1602TIP3 OH254374 0.752 -2.596 3.417 + 1602TIP3 H154375 0.810 -2.662 3.374 + 1602TIP3 H254376 0.746 -2.633 3.508 + 1602TIP3 OH254377 0.691 -2.656 3.694 + 1602TIP3 H154378 0.597 -2.637 3.712 + 1602TIP3 H254379 0.710 -2.720 3.765 + 1602TIP3 OH254380 0.000 -4.211 4.301 + 1602TIP3 H154381 -0.068 -4.222 4.234 + 1602TIP3 H254382 0.018 -4.115 4.301 + 1602TIP3 OH254383 0.877 -3.364 3.295 + 1602TIP3 H154384 0.858 -3.380 3.200 + 1602TIP3 H254385 0.971 -3.337 3.290 + 1602TIP3 OH254386 0.442 -3.993 3.341 + 1602TIP3 H154387 0.389 -4.004 3.422 + 1602TIP3 H254388 0.393 -4.054 3.282 + 1602TIP3 OH254389 0.006 -3.707 3.884 + 1602TIP3 H154390 -0.090 -3.716 3.867 + 1602TIP3 H254391 0.042 -3.728 3.796 + 1602TIP3 OH254392 0.566 -3.651 3.762 + 1602TIP3 H154393 0.525 -3.569 3.727 + 1602TIP3 H254394 0.633 -3.668 3.694 + 1602TIP3 OH254395 0.644 -3.710 4.042 + 1602TIP3 H154396 0.617 -3.653 3.967 + 1602TIP3 H254397 0.666 -3.792 3.993 + 1603TIP3 OH254398 0.085 -3.944 3.237 + 1603TIP3 H154399 0.053 -3.977 3.323 + 1603TIP3 H254400 0.004 -3.922 3.191 + 1603TIP3 OH254401 -0.551 -3.931 3.936 + 1603TIP3 H154402 -0.518 -3.958 4.023 + 1603TIP3 H254403 -0.524 -4.003 3.878 + 1603TIP3 OH254404 -0.416 -3.914 3.510 + 1603TIP3 H154405 -0.360 -3.860 3.452 + 1603TIP3 H254406 -0.486 -3.849 3.533 + 1603TIP3 OH254407 0.274 -3.940 3.983 + 1603TIP3 H154408 0.182 -3.959 4.006 + 1603TIP3 H254409 0.321 -3.975 4.060 + 1603TIP3 OH254410 -0.258 -3.823 3.849 + 1603TIP3 H154411 -0.346 -3.802 3.813 + 1603TIP3 H254412 -0.235 -3.908 3.805 + 1603TIP3 OH254413 0.100 -3.790 3.623 + 1603TIP3 H154414 0.197 -3.787 3.627 + 1603TIP3 H254415 0.077 -3.731 3.549 + 1603TIP3 OH254416 0.716 -4.071 4.268 + 1603TIP3 H154417 0.686 -4.047 4.357 + 1603TIP3 H254418 0.633 -4.076 4.218 + 1603TIP3 OH254419 -0.054 -3.671 3.397 + 1603TIP3 H154420 -0.111 -3.693 3.322 + 1603TIP3 H254421 0.029 -3.648 3.350 + 1603TIP3 OH254422 0.368 -3.707 4.193 + 1603TIP3 H154423 0.439 -3.739 4.135 + 1603TIP3 H254424 0.373 -3.772 4.265 + 1603TIP3 OH254425 -0.103 -4.067 3.788 + 1603TIP3 H154426 -0.148 -4.152 3.803 + 1603TIP3 H254427 -0.015 -4.096 3.758 + 1604TIP3 OH254428 0.292 -3.209 3.583 + 1604TIP3 H154429 0.216 -3.260 3.546 + 1604TIP3 H254430 0.273 -3.209 3.679 + 1604TIP3 OH254431 0.711 -3.929 3.342 + 1604TIP3 H154432 0.613 -3.938 3.346 + 1604TIP3 H254433 0.730 -3.863 3.411 + 1604TIP3 OH254434 0.776 -3.750 3.557 + 1604TIP3 H154435 0.862 -3.763 3.602 + 1604TIP3 H254436 0.785 -3.660 3.521 + 1604TIP3 OH254437 0.533 -3.073 3.475 + 1604TIP3 H154438 0.507 -2.986 3.512 + 1604TIP3 H254439 0.457 -3.128 3.502 + 1604TIP3 OH254440 1.238 -3.746 3.538 + 1604TIP3 H154441 1.181 -3.765 3.461 + 1604TIP3 H254442 1.249 -3.650 3.525 + 1604TIP3 OH254443 1.052 -2.885 3.545 + 1604TIP3 H154444 1.035 -2.960 3.603 + 1604TIP3 H254445 1.112 -2.921 3.478 + 1604TIP3 OH254446 0.765 -3.335 4.246 + 1604TIP3 H154447 0.677 -3.370 4.271 + 1604TIP3 H254448 0.806 -3.411 4.201 + 1604TIP3 OH254449 0.048 -2.941 3.882 + 1604TIP3 H154450 0.090 -2.855 3.872 + 1604TIP3 H254451 -0.044 -2.920 3.861 + 1604TIP3 OH254452 -0.355 -3.462 3.351 + 1604TIP3 H154453 -0.298 -3.394 3.391 + 1604TIP3 H254454 -0.443 -3.435 3.385 + 1604TIP3 OH254455 0.219 -3.181 3.858 + 1604TIP3 H154456 0.194 -3.087 3.863 + 1604TIP3 H254457 0.143 -3.224 3.899 + 1605TIP3 OH254458 0.089 -2.651 3.814 + 1605TIP3 H154459 -0.006 -2.633 3.819 + 1605TIP3 H254460 0.126 -2.565 3.839 + 1605TIP3 OH254461 0.802 -3.043 3.335 + 1605TIP3 H154462 0.845 -3.086 3.411 + 1605TIP3 H254463 0.709 -3.055 3.362 + 1605TIP3 OH254464 1.277 -2.616 3.389 + 1605TIP3 H154465 1.346 -2.551 3.368 + 1605TIP3 H254466 1.200 -2.557 3.392 + 1605TIP3 OH254467 0.898 -3.182 3.573 + 1605TIP3 H154468 0.872 -3.252 3.635 + 1605TIP3 H254469 0.995 -3.181 3.583 + 1605TIP3 OH254470 0.227 -2.936 3.194 + 1605TIP3 H154471 0.256 -3.014 3.144 + 1605TIP3 H254472 0.185 -2.976 3.272 + 1605TIP3 OH254473 0.111 -2.986 3.466 + 1605TIP3 H154474 0.164 -3.037 3.529 + 1605TIP3 H254475 0.125 -2.894 3.497 + 1605TIP3 OH254476 -0.205 -3.241 3.506 + 1605TIP3 H154477 -0.278 -3.201 3.557 + 1605TIP3 H254478 -0.158 -3.161 3.475 + 1605TIP3 OH254479 0.638 -4.057 3.630 + 1605TIP3 H154480 0.643 -3.996 3.556 + 1605TIP3 H254481 0.671 -4.003 3.703 + 1605TIP3 OH254482 0.404 -2.825 3.527 + 1605TIP3 H154483 0.325 -2.773 3.547 + 1605TIP3 H254484 0.443 -2.775 3.455 + 1605TIP3 OH254485 0.368 -3.850 3.730 + 1605TIP3 H154486 0.443 -3.789 3.746 + 1605TIP3 H254487 0.338 -3.869 3.821 + 1606TIP3 OH254488 0.430 -4.172 3.824 + 1606TIP3 H154489 0.411 -4.100 3.887 + 1606TIP3 H254490 0.495 -4.130 3.765 + 1606TIP3 OH254491 0.124 -2.715 3.528 + 1606TIP3 H154492 0.120 -2.635 3.472 + 1606TIP3 H254493 0.113 -2.679 3.618 + 1606TIP3 OH254494 -0.007 -4.051 3.478 + 1606TIP3 H154495 -0.006 -3.972 3.535 + 1606TIP3 H254496 0.080 -4.090 3.503 + 1606TIP3 OH254497 0.878 -3.572 4.137 + 1606TIP3 H154498 0.797 -3.618 4.109 + 1606TIP3 H254499 0.931 -3.647 4.172 + 1606TIP3 OH254500 -0.163 -2.962 3.382 + 1606TIP3 H154501 -0.090 -2.910 3.420 + 1606TIP3 H254502 -0.113 -3.010 3.313 + 1606TIP3 OH254503 -0.350 -3.742 3.289 + 1606TIP3 H154504 -0.334 -3.649 3.315 + 1606TIP3 H254505 -0.443 -3.738 3.265 + 1606TIP3 OH254506 1.015 -2.553 4.382 + 1606TIP3 H154507 0.996 -2.473 4.329 + 1606TIP3 H254508 1.060 -2.602 4.313 + 1606TIP3 OH254509 -0.330 -4.241 4.180 + 1606TIP3 H154510 -0.303 -4.242 4.088 + 1606TIP3 H254511 -0.300 -4.331 4.206 + 1606TIP3 OH254512 -0.368 -2.891 3.801 + 1606TIP3 H154513 -0.444 -2.836 3.822 + 1606TIP3 H254514 -0.326 -2.839 3.730 + 1606TIP3 OH254515 0.449 -2.766 3.243 + 1606TIP3 H154516 0.373 -2.828 3.234 + 1606TIP3 H254517 0.520 -2.820 3.205 + 1607TIP3 OH254518 0.911 -2.776 3.254 + 1607TIP3 H154519 0.928 -2.856 3.307 + 1607TIP3 H254520 0.991 -2.771 3.198 + 1607TIP3 OH254521 -0.010 -3.194 3.227 + 1607TIP3 H154522 0.009 -3.252 3.303 + 1607TIP3 H254523 0.077 -3.195 3.182 + 1607TIP3 OH254524 0.514 -3.061 3.189 + 1607TIP3 H154525 0.511 -3.064 3.286 + 1607TIP3 H254526 0.510 -3.157 3.168 + 1607TIP3 OH254527 0.100 -3.385 3.462 + 1607TIP3 H154528 0.040 -3.435 3.518 + 1607TIP3 H254529 0.130 -3.454 3.398 + 1607TIP3 OH254530 0.194 -3.584 3.286 + 1607TIP3 H154531 0.192 -3.574 3.189 + 1607TIP3 H254532 0.290 -3.588 3.303 + 1607TIP3 OH254533 1.147 -3.333 3.218 + 1607TIP3 H154534 1.135 -3.373 3.131 + 1607TIP3 H254535 1.136 -3.238 3.196 + 1607TIP3 OH254536 0.172 -2.463 3.396 + 1607TIP3 H154537 0.267 -2.448 3.408 + 1607TIP3 H254538 0.157 -2.414 3.313 + 1607TIP3 OH254539 -0.437 -3.022 3.355 + 1607TIP3 H154540 -0.342 -3.000 3.364 + 1607TIP3 H254541 -0.434 -3.097 3.292 + 1607TIP3 OH254542 -0.537 -2.501 3.823 + 1607TIP3 H154543 -0.609 -2.539 3.769 + 1607TIP3 H254544 -0.528 -2.570 3.892 + 1607TIP3 OH254545 -0.494 -2.701 4.018 + 1607TIP3 H154546 -0.535 -2.785 4.042 + 1607TIP3 H254547 -0.464 -2.673 4.107 + 1608TIP3 OH254548 1.273 -2.564 4.269 + 1608TIP3 H154549 1.250 -2.578 4.363 + 1608TIP3 H254550 1.370 -2.560 4.274 + 1608TIP3 OH254551 1.186 -3.195 3.613 + 1608TIP3 H154552 1.276 -3.162 3.630 + 1608TIP3 H254553 1.177 -3.258 3.687 + 1608TIP3 OH254554 1.235 -3.401 3.812 + 1608TIP3 H154555 1.165 -3.454 3.855 + 1608TIP3 H254556 1.301 -3.389 3.884 + 1608TIP3 OH254557 1.228 -3.168 4.336 + 1608TIP3 H154558 1.275 -3.218 4.269 + 1608TIP3 H254559 1.215 -3.082 4.294 + 1608TIP3 OH254560 1.258 -3.454 3.468 + 1608TIP3 H154561 1.206 -3.426 3.390 + 1608TIP3 H254562 1.243 -3.379 3.528 + 1608TIP3 OH254563 1.084 -3.698 3.294 + 1608TIP3 H154564 1.112 -3.638 3.224 + 1608TIP3 H254565 1.059 -3.778 3.244 + 1608TIP3 OH254566 1.023 -3.583 3.893 + 1608TIP3 H154567 1.017 -3.678 3.875 + 1608TIP3 H254568 0.987 -3.576 3.983 + 1608TIP3 OH254569 1.026 -3.970 3.211 + 1608TIP3 H154570 1.085 -4.012 3.275 + 1608TIP3 H254571 0.943 -4.018 3.223 + 1608TIP3 OH254572 1.008 -3.827 3.712 + 1608TIP3 H154573 1.025 -3.924 3.717 + 1608TIP3 H254574 1.090 -3.798 3.669 + 1608TIP3 OH254575 1.031 -3.776 4.219 + 1608TIP3 H154576 1.126 -3.773 4.235 + 1608TIP3 H254577 0.994 -3.785 4.309 + 1609TIP3 OH254578 1.039 -4.099 3.719 + 1609TIP3 H154579 1.057 -4.149 3.800 + 1609TIP3 H254580 0.976 -4.159 3.674 + 1609TIP3 OH254581 -0.415 -3.982 4.194 + 1609TIP3 H154582 -0.402 -4.079 4.199 + 1609TIP3 H254583 -0.349 -3.952 4.257 + 1609TIP3 OH254584 -0.581 -3.703 4.298 + 1609TIP3 H154585 -0.538 -3.749 4.225 + 1609TIP3 H254586 -0.533 -3.619 4.300 + 1609TIP3 OH254587 1.252 -4.057 3.381 + 1609TIP3 H154588 1.268 -4.142 3.335 + 1609TIP3 H254589 1.338 -4.015 3.380 + 1609TIP3 OH254590 -0.517 -4.110 3.685 + 1609TIP3 H154591 -0.613 -4.097 3.674 + 1609TIP3 H254592 -0.479 -4.036 3.635 + 1609TIP3 OH254593 0.941 -2.569 3.899 + 1609TIP3 H154594 0.995 -2.592 3.822 + 1609TIP3 H254595 1.005 -2.532 3.961 + 1609TIP3 OH254596 -0.335 -2.680 4.256 + 1609TIP3 H154597 -0.307 -2.658 4.348 + 1609TIP3 H254598 -0.247 -2.692 4.215 + 1609TIP3 OH254599 -0.121 -2.771 4.117 + 1609TIP3 H154600 -0.110 -2.867 4.131 + 1609TIP3 H254601 -0.033 -2.739 4.147 + 1609TIP3 OH254602 0.130 -2.707 4.213 + 1609TIP3 H154603 0.172 -2.790 4.186 + 1609TIP3 H254604 0.149 -2.707 4.307 + 1609TIP3 OH254605 0.469 -4.109 4.126 + 1609TIP3 H154606 0.408 -4.180 4.153 + 1609TIP3 H254607 0.537 -4.160 4.077 + 1610TIP3 OH254608 1.001 -4.350 4.148 + 1610TIP3 H154609 1.055 -4.279 4.112 + 1610TIP3 H254610 0.914 -4.311 4.162 + 1610TIP3 OH254611 1.202 -4.223 3.959 + 1610TIP3 H154612 1.250 -4.243 3.878 + 1610TIP3 H254613 1.212 -4.127 3.969 + 1610TIP3 OH254614 -0.292 -4.287 3.856 + 1610TIP3 H154615 -0.387 -4.303 3.851 + 1610TIP3 H254616 -0.259 -4.368 3.897 + 1610TIP3 OH254617 -0.438 -4.284 3.469 + 1610TIP3 H154618 -0.381 -4.229 3.413 + 1610TIP3 H254619 -0.473 -4.221 3.534 + 1610TIP3 OH254620 0.154 -4.235 3.889 + 1610TIP3 H154621 0.248 -4.232 3.868 + 1610TIP3 H254622 0.153 -4.287 3.970 + 1610TIP3 OH254623 0.687 -4.269 4.012 + 1610TIP3 H154624 0.751 -4.273 3.941 + 1610TIP3 H254625 0.711 -4.346 4.068 + 1610TIP3 OH254626 0.824 -4.272 3.618 + 1610TIP3 H154627 0.747 -4.214 3.604 + 1610TIP3 H254628 0.783 -4.359 3.625 + 1610TIP3 OH254629 -0.392 -2.697 3.596 + 1610TIP3 H154630 -0.454 -2.708 3.522 + 1610TIP3 H254631 -0.391 -2.600 3.602 + 1610TIP3 OH254632 -0.240 -4.110 3.315 + 1610TIP3 H154633 -0.169 -4.158 3.268 + 1610TIP3 H254634 -0.187 -4.064 3.383 + 1610TIP3 OH254635 0.279 -4.058 3.561 + 1610TIP3 H154636 0.290 -4.143 3.609 + 1610TIP3 H254637 0.300 -3.991 3.628 + 1611TIP3 OH254638 0.476 -2.514 3.406 + 1611TIP3 H154639 0.573 -2.511 3.401 + 1611TIP3 H254640 0.457 -2.579 3.336 + 1611TIP3 OH254641 1.128 -2.611 3.664 + 1611TIP3 H154642 1.103 -2.694 3.618 + 1611TIP3 H254643 1.122 -2.547 3.591 + 1611TIP3 OH254644 -0.251 -2.607 3.273 + 1611TIP3 H154645 -0.270 -2.572 3.361 + 1611TIP3 H254646 -0.168 -2.656 3.287 + 1611TIP3 OH254647 2.477 -3.378 3.892 + 1611TIP3 H154648 2.502 -3.292 3.932 + 1611TIP3 H254649 2.390 -3.353 3.858 + 1611TIP3 OH254650 2.383 -3.432 4.241 + 1611TIP3 H154651 2.379 -3.499 4.313 + 1611TIP3 H254652 2.362 -3.486 4.164 + 1611TIP3 OH254653 2.734 -3.155 4.035 + 1611TIP3 H154654 2.700 -3.222 4.097 + 1611TIP3 H254655 2.777 -3.100 4.104 + 1611TIP3 OH254656 1.698 -3.006 4.247 + 1611TIP3 H154657 1.670 -3.097 4.224 + 1611TIP3 H254658 1.793 -3.022 4.257 + 1611TIP3 OH254659 1.394 -3.659 3.779 + 1611TIP3 H154660 1.354 -3.571 3.788 + 1611TIP3 H254661 1.322 -3.710 3.740 + 1611TIP3 OH254662 1.469 -3.422 3.974 + 1611TIP3 H154663 1.491 -3.498 4.031 + 1611TIP3 H254664 1.553 -3.410 3.927 + 1611TIP3 OH254665 2.445 -2.614 4.111 + 1611TIP3 H154666 2.513 -2.679 4.085 + 1611TIP3 H254667 2.423 -2.642 4.201 + 1612TIP3 OH254668 2.190 -3.204 4.278 + 1612TIP3 H154669 2.237 -3.269 4.224 + 1612TIP3 H254670 2.268 -3.164 4.322 + 1612TIP3 OH254671 2.543 -3.720 4.311 + 1612TIP3 H154672 2.577 -3.806 4.342 + 1612TIP3 H254673 2.537 -3.732 4.215 + 1612TIP3 OH254674 1.851 -3.943 4.039 + 1612TIP3 H154675 1.865 -3.856 3.998 + 1612TIP3 H254676 1.817 -3.993 3.963 + 1612TIP3 OH254677 2.646 -3.902 3.872 + 1612TIP3 H154678 2.694 -3.957 3.938 + 1612TIP3 H254679 2.721 -3.879 3.813 + 1612TIP3 OH254680 1.555 -3.671 4.099 + 1612TIP3 H154681 1.585 -3.740 4.159 + 1612TIP3 H254682 1.548 -3.719 4.015 + 1612TIP3 OH254683 2.060 -3.530 4.051 + 1612TIP3 H154684 2.128 -3.591 4.086 + 1612TIP3 H254685 2.010 -3.590 3.992 + 1612TIP3 OH254686 2.484 -3.087 3.788 + 1612TIP3 H154687 2.454 -3.093 3.697 + 1612TIP3 H254688 2.447 -3.001 3.815 + 1612TIP3 OH254689 2.825 -4.009 4.071 + 1612TIP3 H154690 2.791 -4.066 4.142 + 1612TIP3 H254691 2.879 -3.949 4.126 + 1612TIP3 OH254692 1.774 -3.849 4.297 + 1612TIP3 H154693 1.754 -3.756 4.281 + 1612TIP3 H254694 1.768 -3.889 4.208 + 1612TIP3 OH254695 1.462 -3.112 3.627 + 1612TIP3 H154696 1.441 -3.062 3.546 + 1612TIP3 H254697 1.478 -3.042 3.693 + 1613TIP3 OH254698 2.827 -3.072 4.269 + 1613TIP3 H154699 2.770 -3.075 4.349 + 1613TIP3 H254700 2.901 -3.017 4.298 + 1613TIP3 OH254701 2.138 4.380 4.167 + 1613TIP3 H154702 2.150 4.288 4.194 + 1613TIP3 H254703 2.068 4.412 4.228 + 1613TIP3 OH254704 2.635 -2.772 3.954 + 1613TIP3 H154705 2.688 -2.850 3.930 + 1613TIP3 H254706 2.702 -2.701 3.948 + 1613TIP3 OH254707 2.789 -2.993 3.819 + 1613TIP3 H154708 2.724 -3.027 3.757 + 1613TIP3 H254709 2.775 -3.051 3.897 + 1613TIP3 OH254710 2.443 -3.597 3.394 + 1613TIP3 H154711 2.524 -3.571 3.349 + 1613TIP3 H254712 2.394 -3.635 3.319 + 1613TIP3 OH254713 2.683 -3.460 3.729 + 1613TIP3 H154714 2.647 -3.399 3.796 + 1613TIP3 H254715 2.768 -3.486 3.771 + 1613TIP3 OH254716 1.877 -3.332 3.924 + 1613TIP3 H154717 1.837 -3.376 3.846 + 1613TIP3 H254718 1.931 -3.402 3.963 + 1613TIP3 OH254719 1.971 -3.019 4.157 + 1613TIP3 H154720 1.998 -3.059 4.073 + 1613TIP3 H254721 2.053 -3.020 4.209 + 1613TIP3 OH254722 1.891 -3.455 4.268 + 1613TIP3 H154723 1.963 -3.459 4.203 + 1613TIP3 H254724 1.936 -3.422 4.347 + 1613TIP3 OH254725 2.351 -2.812 3.856 + 1613TIP3 H154726 2.403 -2.776 3.928 + 1613TIP3 H254727 2.305 -2.734 3.822 + 1614TIP3 OH254728 2.926 -4.319 3.415 + 1614TIP3 H154729 2.885 -4.325 3.503 + 1614TIP3 H254730 3.006 -4.270 3.438 + 1614TIP3 OH254731 1.766 -3.464 3.679 + 1614TIP3 H154732 1.743 -3.386 3.624 + 1614TIP3 H254733 1.697 -3.526 3.654 + 1614TIP3 OH254734 3.094 -2.868 3.312 + 1614TIP3 H154735 3.116 -2.773 3.315 + 1614TIP3 H254736 3.181 -2.909 3.326 + 1614TIP3 OH254737 1.385 -2.920 4.234 + 1614TIP3 H154738 1.481 -2.922 4.245 + 1614TIP3 H254739 1.359 -2.843 4.286 + 1614TIP3 OH254740 2.312 -2.539 3.699 + 1614TIP3 H154741 2.309 -2.526 3.603 + 1614TIP3 H254742 2.310 -2.448 3.733 + 1614TIP3 OH254743 1.689 -2.625 3.861 + 1614TIP3 H154744 1.703 -2.671 3.947 + 1614TIP3 H254745 1.604 -2.661 3.834 + 1614TIP3 OH254746 2.637 -2.595 3.416 + 1614TIP3 H154747 2.692 -2.662 3.371 + 1614TIP3 H254748 2.631 -2.633 3.506 + 1614TIP3 OH254749 2.577 -2.657 3.694 + 1614TIP3 H154750 2.483 -2.637 3.710 + 1614TIP3 H254751 2.594 -2.720 3.766 + 1614TIP3 OH254752 1.890 -4.213 4.297 + 1614TIP3 H154753 1.818 -4.222 4.234 + 1614TIP3 H254754 1.904 -4.116 4.303 + 1614TIP3 OH254755 2.343 -3.993 3.343 + 1614TIP3 H154756 2.288 -4.007 3.424 + 1614TIP3 H254757 2.293 -4.050 3.281 + 1615TIP3 OH254758 1.892 -3.705 3.884 + 1615TIP3 H154759 1.796 -3.712 3.870 + 1615TIP3 H254760 1.924 -3.727 3.795 + 1615TIP3 OH254761 2.507 -3.705 4.017 + 1615TIP3 H154762 2.522 -3.629 3.958 + 1615TIP3 H254763 2.552 -3.779 3.969 + 1615TIP3 OH254764 1.972 -3.942 3.239 + 1615TIP3 H154765 1.931 -3.981 3.318 + 1615TIP3 H254766 1.895 -3.920 3.183 + 1615TIP3 OH254767 1.319 -3.947 3.941 + 1615TIP3 H154768 1.370 -3.958 4.023 + 1615TIP3 H254769 1.367 -3.998 3.875 + 1615TIP3 OH254770 1.473 -3.911 3.514 + 1615TIP3 H154771 1.524 -3.860 3.448 + 1615TIP3 H254772 1.400 -3.847 3.532 + 1615TIP3 OH254773 2.164 -3.941 3.971 + 1615TIP3 H154774 2.071 -3.956 3.994 + 1615TIP3 H254775 2.208 -3.973 4.053 + 1615TIP3 OH254776 1.627 -3.825 3.850 + 1615TIP3 H154777 1.541 -3.797 3.811 + 1615TIP3 H254778 1.647 -3.908 3.803 + 1615TIP3 OH254779 1.998 -3.796 3.622 + 1615TIP3 H154780 2.089 -3.765 3.621 + 1615TIP3 H254781 1.956 -3.742 3.552 + 1615TIP3 OH254782 2.600 -4.070 4.267 + 1615TIP3 H154783 2.571 -4.045 4.357 + 1615TIP3 H254784 2.516 -4.078 4.219 + 1615TIP3 OH254785 1.839 -3.677 3.401 + 1615TIP3 H154786 1.776 -3.694 3.329 + 1615TIP3 H254787 1.918 -3.654 3.348 + 1616TIP3 OH254788 2.253 -3.706 4.190 + 1616TIP3 H154789 2.322 -3.741 4.132 + 1616TIP3 H254790 2.255 -3.769 4.264 + 1616TIP3 OH254791 1.783 -4.067 3.790 + 1616TIP3 H154792 1.734 -4.150 3.804 + 1616TIP3 H254793 1.867 -4.099 3.754 + 1616TIP3 OH254794 2.212 -3.252 3.595 + 1616TIP3 H154795 2.131 -3.277 3.546 + 1616TIP3 H254796 2.177 -3.225 3.682 + 1616TIP3 OH254797 2.601 -3.895 3.372 + 1616TIP3 H154798 2.505 -3.914 3.367 + 1616TIP3 H254799 2.609 -3.829 3.442 + 1616TIP3 OH254800 1.678 -3.299 4.174 + 1616TIP3 H154801 1.737 -3.286 4.099 + 1616TIP3 H254802 1.726 -3.368 4.223 + 1616TIP3 OH254803 2.421 -3.072 3.479 + 1616TIP3 H154804 2.388 -2.985 3.510 + 1616TIP3 H254805 2.348 -3.131 3.505 + 1616TIP3 OH254806 3.126 -3.743 3.544 + 1616TIP3 H154807 3.073 -3.776 3.470 + 1616TIP3 H254808 3.135 -3.648 3.523 + 1616TIP3 OH254809 2.920 -2.899 3.535 + 1616TIP3 H154810 2.934 -2.963 3.607 + 1616TIP3 H254811 2.997 -2.911 3.477 + 1616TIP3 OH254812 2.654 -3.336 4.236 + 1616TIP3 H154813 2.571 -3.368 4.274 + 1616TIP3 H254814 2.696 -3.417 4.202 + 1616TIP3 OH254815 1.934 -2.944 3.868 + 1616TIP3 H154816 1.971 -2.854 3.874 + 1616TIP3 H254817 1.839 -2.924 3.867 + 1617TIP3 OH254818 1.531 -3.464 3.353 + 1617TIP3 H154819 1.586 -3.393 3.390 + 1617TIP3 H254820 1.442 -3.436 3.383 + 1617TIP3 OH254821 2.112 -3.172 3.851 + 1617TIP3 H154822 2.080 -3.081 3.857 + 1617TIP3 H254823 2.036 -3.221 3.886 + 1617TIP3 OH254824 1.975 -2.651 3.813 + 1617TIP3 H154825 1.879 -2.636 3.819 + 1617TIP3 H254826 2.010 -2.564 3.838 + 1617TIP3 OH254827 2.687 -3.061 3.331 + 1617TIP3 H154828 2.732 -3.083 3.414 + 1617TIP3 H254829 2.595 -3.057 3.363 + 1617TIP3 OH254830 3.182 -2.599 3.359 + 1617TIP3 H154831 3.252 -2.530 3.355 + 1617TIP3 H254832 3.104 -2.541 3.362 + 1617TIP3 OH254833 2.783 -3.196 3.567 + 1617TIP3 H154834 2.763 -3.259 3.637 + 1617TIP3 H254835 2.877 -3.178 3.581 + 1617TIP3 OH254836 2.112 -2.936 3.196 + 1617TIP3 H154837 2.139 -3.012 3.141 + 1617TIP3 H254838 2.077 -2.981 3.275 + 1617TIP3 OH254839 2.025 -3.005 3.478 + 1617TIP3 H154840 2.038 -3.040 3.567 + 1617TIP3 H254841 2.024 -2.909 3.496 + 1617TIP3 OH254842 1.682 -3.240 3.507 + 1617TIP3 H154843 1.607 -3.203 3.557 + 1617TIP3 H254844 1.724 -3.158 3.474 + 1617TIP3 OH254845 2.515 -4.055 3.635 + 1617TIP3 H154846 2.539 -4.009 3.553 + 1617TIP3 H254847 2.568 -4.011 3.703 + 1618TIP3 OH254848 2.293 -2.825 3.528 + 1618TIP3 H154849 2.210 -2.776 3.546 + 1618TIP3 H254850 2.328 -2.774 3.454 + 1618TIP3 OH254851 2.297 -3.792 3.745 + 1618TIP3 H154852 2.374 -3.804 3.800 + 1618TIP3 H254853 2.233 -3.845 3.796 + 1618TIP3 OH254854 2.316 -4.173 3.829 + 1618TIP3 H154855 2.296 -4.099 3.888 + 1618TIP3 H254856 2.376 -4.132 3.763 + 1618TIP3 OH254857 2.008 -2.726 3.524 + 1618TIP3 H154858 2.003 -2.645 3.469 + 1618TIP3 H254859 1.995 -2.689 3.614 + 1618TIP3 OH254860 1.879 -4.053 3.480 + 1618TIP3 H154861 1.880 -3.972 3.533 + 1618TIP3 H254862 1.966 -4.092 3.501 + 1618TIP3 OH254863 2.763 -3.576 4.124 + 1618TIP3 H154864 2.680 -3.624 4.116 + 1618TIP3 H254865 2.820 -3.646 4.166 + 1618TIP3 OH254866 1.733 -2.967 3.388 + 1618TIP3 H154867 1.799 -2.902 3.418 + 1618TIP3 H254868 1.783 -3.011 3.317 + 1618TIP3 OH254869 1.537 -3.744 3.293 + 1618TIP3 H154870 1.549 -3.649 3.315 + 1618TIP3 H254871 1.450 -3.743 3.251 + 1618TIP3 OH254872 2.940 -2.481 4.380 + 1618TIP3 H154873 2.908 -2.434 4.301 + 1618TIP3 H254874 2.963 -2.565 4.339 + 1618TIP3 OH254875 1.555 -4.242 4.179 + 1618TIP3 H154876 1.583 -4.243 4.087 + 1618TIP3 H254877 1.585 -4.331 4.206 + 1619TIP3 OH254878 1.518 -2.892 3.797 + 1619TIP3 H154879 1.443 -2.839 3.827 + 1619TIP3 H254880 1.556 -2.836 3.729 + 1619TIP3 OH254881 2.336 -2.767 3.245 + 1619TIP3 H154882 2.260 -2.828 3.234 + 1619TIP3 H254883 2.406 -2.818 3.203 + 1619TIP3 OH254884 2.794 -2.781 3.252 + 1619TIP3 H154885 2.829 -2.852 3.309 + 1619TIP3 H254886 2.871 -2.761 3.195 + 1619TIP3 OH254887 1.877 -3.189 3.229 + 1619TIP3 H154888 1.894 -3.248 3.304 + 1619TIP3 H254889 1.961 -3.195 3.181 + 1619TIP3 OH254890 2.399 -3.058 3.188 + 1619TIP3 H154891 2.393 -3.062 3.285 + 1619TIP3 H254892 2.389 -3.153 3.166 + 1619TIP3 OH254893 1.987 -3.386 3.458 + 1619TIP3 H154894 1.921 -3.429 3.514 + 1619TIP3 H254895 2.010 -3.457 3.395 + 1619TIP3 OH254896 2.088 -3.588 3.288 + 1619TIP3 H154897 2.072 -3.585 3.191 + 1619TIP3 H254898 2.179 -3.560 3.293 + 1619TIP3 OH254899 2.991 -3.353 3.181 + 1619TIP3 H154900 3.062 -3.364 3.116 + 1619TIP3 H254901 2.996 -3.256 3.197 + 1619TIP3 OH254902 2.058 -2.465 3.395 + 1619TIP3 H154903 2.153 -2.448 3.409 + 1619TIP3 H254904 2.043 -2.414 3.315 + 1619TIP3 OH254905 1.450 -3.020 3.351 + 1619TIP3 H154906 1.545 -3.003 3.364 + 1619TIP3 H254907 1.451 -3.098 3.292 + 1620TIP3 OH254908 1.351 -2.503 3.822 + 1620TIP3 H154909 1.277 -2.538 3.770 + 1620TIP3 H254910 1.357 -2.569 3.894 + 1620TIP3 OH254911 1.391 -2.703 4.018 + 1620TIP3 H154912 1.360 -2.790 4.049 + 1620TIP3 H254913 1.414 -2.664 4.105 + 1620TIP3 OH254914 3.163 -2.598 4.268 + 1620TIP3 H154915 3.146 -2.591 4.364 + 1620TIP3 H254916 3.253 -2.563 4.265 + 1620TIP3 OH254917 3.070 -3.199 3.614 + 1620TIP3 H154918 3.159 -3.159 3.625 + 1620TIP3 H254919 3.069 -3.259 3.691 + 1620TIP3 OH254920 3.115 -3.401 3.813 + 1620TIP3 H154921 3.052 -3.460 3.859 + 1620TIP3 H254922 3.185 -3.389 3.880 + 1620TIP3 OH254923 3.100 -3.173 4.325 + 1620TIP3 H154924 3.171 -3.216 4.275 + 1620TIP3 H254925 3.110 -3.080 4.299 + 1620TIP3 OH254926 3.134 -3.456 3.465 + 1620TIP3 H154927 3.084 -3.417 3.392 + 1620TIP3 H254928 3.134 -3.383 3.529 + 1620TIP3 OH254929 2.923 -3.678 3.246 + 1620TIP3 H154930 3.007 -3.643 3.212 + 1620TIP3 H254931 2.938 -3.775 3.243 + 1620TIP3 OH254932 2.894 -3.593 3.879 + 1620TIP3 H154933 2.898 -3.689 3.878 + 1620TIP3 H254934 2.868 -3.575 3.971 + 1620TIP3 OH254935 1.397 -3.410 4.259 + 1620TIP3 H154936 1.431 -3.370 4.177 + 1620TIP3 H254937 1.473 -3.402 4.319 + 1621TIP3 OH254938 2.907 -3.961 3.223 + 1621TIP3 H154939 2.971 -4.016 3.272 + 1621TIP3 H254940 2.833 -4.022 3.210 + 1621TIP3 OH254941 2.844 -3.824 3.687 + 1621TIP3 H154942 2.881 -3.915 3.693 + 1621TIP3 H254943 2.922 -3.774 3.658 + 1621TIP3 OH254944 2.916 -3.773 4.219 + 1621TIP3 H154945 3.012 -3.773 4.234 + 1621TIP3 H254946 2.881 -3.786 4.309 + 1621TIP3 OH254947 2.920 -4.086 3.722 + 1621TIP3 H154948 2.951 -4.134 3.800 + 1621TIP3 H254949 2.869 -4.155 3.676 + 1621TIP3 OH254950 1.474 -3.981 4.188 + 1621TIP3 H154951 1.486 -4.079 4.197 + 1621TIP3 H254952 1.531 -3.951 4.259 + 1621TIP3 OH254953 1.309 -3.698 4.302 + 1621TIP3 H154954 1.351 -3.734 4.223 + 1621TIP3 H254955 1.336 -3.604 4.297 + 1621TIP3 OH254956 3.138 -4.054 3.377 + 1621TIP3 H154957 3.153 -4.141 3.335 + 1621TIP3 H254958 3.227 -4.017 3.382 + 1621TIP3 OH254959 1.369 -4.103 3.691 + 1621TIP3 H154960 1.274 -4.095 3.672 + 1621TIP3 H254961 1.409 -4.034 3.634 + 1621TIP3 OH254962 2.828 -2.573 3.897 + 1621TIP3 H154963 2.884 -2.594 3.821 + 1621TIP3 H254964 2.890 -2.531 3.958 + 1621TIP3 OH254965 1.531 -2.662 4.262 + 1621TIP3 H154966 1.565 -2.660 4.354 + 1621TIP3 H254967 1.614 -2.681 4.214 + 1622TIP3 OH254968 1.753 -2.752 4.115 + 1622TIP3 H154969 1.740 -2.845 4.143 + 1622TIP3 H254970 1.844 -2.734 4.147 + 1622TIP3 OH254971 2.020 -2.703 4.213 + 1622TIP3 H154972 2.052 -2.790 4.185 + 1622TIP3 H254973 2.033 -2.709 4.309 + 1622TIP3 OH254974 2.355 -4.108 4.125 + 1622TIP3 H154975 2.293 -4.177 4.154 + 1622TIP3 H254976 2.421 -4.161 4.076 + 1622TIP3 OH254977 2.889 -4.346 4.154 + 1622TIP3 H154978 2.941 -4.281 4.107 + 1622TIP3 H254979 2.800 -4.311 4.159 + 1622TIP3 OH254980 3.075 -4.218 3.952 + 1622TIP3 H154981 3.139 -4.246 3.886 + 1622TIP3 H254982 3.103 -4.126 3.970 + 1622TIP3 OH254983 1.593 -4.284 3.863 + 1622TIP3 H154984 1.501 -4.305 3.845 + 1622TIP3 H254985 1.627 -4.369 3.895 + 1622TIP3 OH254986 1.454 -4.290 3.488 + 1622TIP3 H154987 1.497 -4.241 3.416 + 1622TIP3 H254988 1.413 -4.218 3.539 + 1622TIP3 OH254989 2.043 -4.238 3.882 + 1622TIP3 H154990 2.140 -4.234 3.873 + 1622TIP3 H254991 2.033 -4.287 3.965 + 1622TIP3 OH254992 2.574 -4.268 4.011 + 1622TIP3 H154993 2.638 -4.276 3.940 + 1622TIP3 H254994 2.595 -4.345 4.068 + 1622TIP3 OH254995 2.707 -4.271 3.620 + 1622TIP3 H154996 2.626 -4.222 3.600 + 1622TIP3 H254997 2.675 -4.362 3.629 + 1623TIP3 OH254998 1.496 -2.697 3.592 + 1623TIP3 H154999 1.431 -2.707 3.521 + 1623TIP3 H255000 1.493 -2.601 3.603 + 1623TIP3 OH255001 1.643 -4.125 3.329 + 1623TIP3 H155002 1.714 -4.161 3.272 + 1623TIP3 H255003 1.695 -4.072 3.392 + 1623TIP3 OH255004 2.186 -4.050 3.566 + 1623TIP3 H155005 2.184 -4.141 3.604 + 1623TIP3 H255006 2.147 -3.996 3.635 + 1623TIP3 OH255007 2.362 -2.513 3.405 + 1623TIP3 H155008 2.459 -2.511 3.399 + 1623TIP3 H255009 2.342 -2.579 3.336 + 1623TIP3 OH255010 3.020 -2.611 3.651 + 1623TIP3 H155011 2.988 -2.691 3.606 + 1623TIP3 H255012 3.004 -2.543 3.582 + 1623TIP3 OH255013 1.637 -2.604 3.273 + 1623TIP3 H155014 1.614 -2.573 3.362 + 1623TIP3 H255015 1.717 -2.655 3.288 + 1623TIP3 OH255016 4.266 -3.443 4.211 + 1623TIP3 H155017 4.253 -3.490 4.295 + 1623TIP3 H255018 4.223 -3.501 4.147 + 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1656TIP3 OH256015 0.857 -1.269 4.039 + 1656TIP3 H156016 0.811 -1.336 4.091 + 1656TIP3 H256017 0.891 -1.212 4.112 + 1657TIP3 OH256018 -0.188 -1.122 4.242 + 1657TIP3 H156019 -0.211 -1.215 4.223 + 1657TIP3 H256020 -0.093 -1.134 4.259 + 1657TIP3 OH256021 -0.493 -1.772 3.779 + 1657TIP3 H156022 -0.535 -1.685 3.785 + 1657TIP3 H256023 -0.562 -1.825 3.737 + 1657TIP3 OH256024 -0.415 -1.535 3.975 + 1657TIP3 H156025 -0.396 -1.615 4.027 + 1657TIP3 H256026 -0.332 -1.525 3.927 + 1657TIP3 OH256027 0.562 -0.726 4.115 + 1657TIP3 H156028 0.624 -0.794 4.082 + 1657TIP3 H256029 0.536 -0.761 4.202 + 1657TIP3 OH256030 0.308 -1.307 4.266 + 1657TIP3 H156031 0.339 -1.394 4.231 + 1657TIP3 H256032 0.390 -1.283 4.313 + 1657TIP3 OH256033 0.713 -1.843 4.324 + 1657TIP3 H156034 0.694 -1.937 4.333 + 1657TIP3 H256035 0.656 -1.817 4.249 + 1657TIP3 OH256036 -0.040 -2.053 4.044 + 1657TIP3 H156037 -0.017 -1.969 3.998 + 1657TIP3 H256038 -0.068 -2.106 3.967 + 1657TIP3 OH256039 0.755 -2.040 3.864 + 1657TIP3 H156040 0.809 -2.075 3.938 + 1657TIP3 H256041 0.820 -1.984 3.820 + 1657TIP3 OH256042 -0.341 -1.788 4.100 + 1657TIP3 H156043 -0.290 -1.848 4.155 + 1657TIP3 H256044 -0.336 -1.833 4.014 + 1657TIP3 OH256045 0.171 -1.653 4.056 + 1657TIP3 H156046 0.260 -1.684 4.080 + 1657TIP3 H256047 0.138 -1.723 3.997 + 1658TIP3 OH256048 0.605 -1.191 3.791 + 1658TIP3 H156049 0.568 -1.222 3.708 + 1658TIP3 H256050 0.553 -1.111 3.809 + 1658TIP3 OH256051 0.938 -2.113 4.071 + 1658TIP3 H156052 0.914 -2.178 4.139 + 1658TIP3 H256053 0.984 -2.049 4.128 + 1658TIP3 OH256054 -0.116 -1.963 4.296 + 1658TIP3 H156055 -0.120 -1.869 4.274 + 1658TIP3 H256056 -0.110 -2.006 4.209 + 1658TIP3 OH256057 -0.422 -1.207 3.644 + 1658TIP3 H156058 -0.435 -1.176 3.552 + 1658TIP3 H256059 -0.398 -1.128 3.694 + 1658TIP3 OH256060 0.930 -1.137 4.260 + 1658TIP3 H156061 0.867 -1.150 4.334 + 1658TIP3 H256062 0.999 -1.085 4.302 + 1658TIP3 OH256063 0.259 -2.417 4.176 + 1658TIP3 H156064 0.257 -2.514 4.182 + 1658TIP3 H256065 0.178 -2.391 4.223 + 1658TIP3 OH256066 0.751 -0.886 3.965 + 1658TIP3 H156067 0.797 -0.968 3.935 + 1658TIP3 H256068 0.819 -0.819 3.944 + 1658TIP3 OH256069 0.897 -1.102 3.822 + 1658TIP3 H156070 0.842 -1.148 3.757 + 1658TIP3 H256071 0.891 -1.165 3.897 + 1658TIP3 OH256072 0.473 -1.528 3.640 + 1658TIP3 H156073 0.410 -1.469 3.596 + 1658TIP3 H256074 0.548 -1.526 3.578 + 1658TIP3 OH256075 0.504 -1.710 3.347 + 1658TIP3 H156076 0.573 -1.679 3.408 + 1658TIP3 H256077 0.555 -1.767 3.288 + 1659TIP3 OH256078 0.827 -1.530 3.749 + 1659TIP3 H156079 0.758 -1.507 3.817 + 1659TIP3 H256080 0.886 -1.586 3.802 + 1659TIP3 OH256081 -0.008 -1.455 3.929 + 1659TIP3 H156082 -0.043 -1.500 3.849 + 1659TIP3 H256083 0.052 -1.522 3.965 + 1659TIP3 OH256084 0.093 -1.133 4.155 + 1659TIP3 H156085 0.115 -1.180 4.073 + 1659TIP3 H256086 0.171 -1.150 4.209 + 1659TIP3 OH256087 0.012 -1.557 4.268 + 1659TIP3 H156088 0.080 -1.577 4.201 + 1659TIP3 H256089 0.064 -1.552 4.349 + 1659TIP3 OH256090 0.722 -1.583 3.495 + 1659TIP3 H156091 0.769 -1.557 3.577 + 1659TIP3 H256092 0.772 -1.532 3.427 + 1659TIP3 OH256093 0.466 -0.924 3.852 + 1659TIP3 H156094 0.517 -0.894 3.929 + 1659TIP3 H256095 0.419 -0.843 3.825 + 1659TIP3 OH256096 1.067 -2.411 3.445 + 1659TIP3 H156097 0.979 -2.401 3.486 + 1659TIP3 H256098 1.101 -2.321 3.450 + 1659TIP3 OH256099 -0.125 -1.576 3.684 + 1659TIP3 H156100 -0.140 -1.504 3.621 + 1659TIP3 H256101 -0.184 -1.645 3.651 + 1659TIP3 OH256102 1.204 -0.997 3.298 + 1659TIP3 H156103 1.220 -0.903 3.322 + 1659TIP3 H256104 1.291 -1.037 3.318 + 1659TIP3 OH256105 -0.502 -1.029 4.227 + 1659TIP3 H156106 -0.408 -1.043 4.246 + 1659TIP3 H256107 -0.525 -0.959 4.290 + 1660TIP3 OH256108 0.416 -0.652 3.699 + 1660TIP3 H156109 0.425 -0.643 3.602 + 1660TIP3 H256110 0.427 -0.561 3.731 + 1660TIP3 OH256111 -0.233 -0.782 3.845 + 1660TIP3 H156112 -0.190 -0.808 3.929 + 1660TIP3 H256113 -0.326 -0.798 3.867 + 1660TIP3 OH256114 0.752 -0.710 3.418 + 1660TIP3 H156115 0.810 -0.775 3.373 + 1660TIP3 H256116 0.747 -0.749 3.508 + 1660TIP3 OH256117 0.691 -0.767 3.699 + 1660TIP3 H156118 0.596 -0.756 3.714 + 1660TIP3 H256119 0.710 -0.841 3.759 + 1660TIP3 OH256120 0.015 -2.328 4.292 + 1660TIP3 H156121 -0.067 -2.331 4.241 + 1660TIP3 H256122 0.028 -2.232 4.308 + 1660TIP3 OH256123 0.878 -1.476 3.295 + 1660TIP3 H156124 0.857 -1.493 3.202 + 1660TIP3 H256125 0.972 -1.452 3.289 + 1660TIP3 OH256126 0.442 -2.100 3.345 + 1660TIP3 H156127 0.392 -2.112 3.428 + 1660TIP3 H256128 0.400 -2.167 3.289 + 1660TIP3 OH256129 0.005 -1.823 3.887 + 1660TIP3 H156130 -0.090 -1.831 3.867 + 1660TIP3 H256131 0.043 -1.841 3.798 + 1660TIP3 OH256132 0.562 -1.766 3.759 + 1660TIP3 H156133 0.525 -1.682 3.727 + 1660TIP3 H256134 0.634 -1.780 3.695 + 1660TIP3 OH256135 0.645 -1.823 4.050 + 1660TIP3 H156136 0.600 -1.763 3.989 + 1660TIP3 H256137 0.648 -1.905 3.998 + 1661TIP3 OH256138 0.084 -2.051 3.236 + 1661TIP3 H156139 0.047 -2.089 3.318 + 1661TIP3 H256140 0.005 -2.041 3.181 + 1661TIP3 OH256141 -0.569 -2.064 3.944 + 1661TIP3 H156142 -0.510 -2.069 4.021 + 1661TIP3 H256143 -0.518 -2.105 3.873 + 1661TIP3 OH256144 -0.412 -2.023 3.515 + 1661TIP3 H156145 -0.358 -1.976 3.448 + 1661TIP3 H256146 -0.482 -1.958 3.531 + 1661TIP3 OH256147 0.272 -2.053 3.987 + 1661TIP3 H156148 0.182 -2.070 4.018 + 1661TIP3 H256149 0.326 -2.078 4.065 + 1661TIP3 OH256150 -0.264 -1.939 3.855 + 1661TIP3 H156151 -0.345 -1.912 3.806 + 1661TIP3 H256152 -0.233 -2.016 3.805 + 1661TIP3 OH256153 0.101 -1.906 3.622 + 1661TIP3 H156154 0.198 -1.900 3.628 + 1661TIP3 H256155 0.079 -1.847 3.548 + 1661TIP3 OH256156 0.717 -2.198 4.284 + 1661TIP3 H156157 0.680 -2.170 4.369 + 1661TIP3 H256158 0.643 -2.186 4.222 + 1661TIP3 OH256159 -0.055 -1.780 3.400 + 1661TIP3 H156160 -0.113 -1.812 3.329 + 1661TIP3 H256161 0.026 -1.762 3.349 + 1661TIP3 OH256162 -0.087 -2.165 3.788 + 1661TIP3 H156163 -0.140 -2.245 3.799 + 1661TIP3 H256164 -0.007 -2.200 3.745 + 1661TIP3 OH256165 0.289 -1.319 3.581 + 1661TIP3 H156166 0.216 -1.375 3.547 + 1661TIP3 H256167 0.275 -1.321 3.678 + 1662TIP3 OH256168 0.710 -2.040 3.357 + 1662TIP3 H156169 0.612 -2.043 3.356 + 1662TIP3 H256170 0.730 -1.969 3.421 + 1662TIP3 OH256171 0.778 -1.859 3.561 + 1662TIP3 H156172 0.864 -1.875 3.604 + 1662TIP3 H256173 0.790 -1.770 3.523 + 1662TIP3 OH256174 -0.205 -1.410 4.174 + 1662TIP3 H156175 -0.146 -1.402 4.097 + 1662TIP3 H256176 -0.156 -1.478 4.224 + 1662TIP3 OH256177 0.533 -1.187 3.472 + 1662TIP3 H156178 0.509 -1.102 3.514 + 1662TIP3 H256179 0.459 -1.243 3.501 + 1662TIP3 OH256180 1.237 -1.861 3.538 + 1662TIP3 H156181 1.180 -1.878 3.460 + 1662TIP3 H256182 1.249 -1.765 3.526 + 1662TIP3 OH256183 1.056 -0.997 3.548 + 1662TIP3 H156184 1.034 -1.074 3.602 + 1662TIP3 H256185 1.111 -1.036 3.478 + 1662TIP3 OH256186 0.739 -1.459 4.259 + 1662TIP3 H156187 0.649 -1.499 4.269 + 1662TIP3 H256188 0.783 -1.529 4.207 + 1662TIP3 OH256189 0.043 -1.058 3.869 + 1662TIP3 H156190 0.092 -0.975 3.877 + 1662TIP3 H256191 -0.047 -1.026 3.858 + 1662TIP3 OH256192 -0.356 -1.577 3.352 + 1662TIP3 H156193 -0.297 -1.509 3.390 + 1662TIP3 H256194 -0.444 -1.547 3.381 + 1662TIP3 OH256195 0.228 -1.286 3.857 + 1662TIP3 H156196 0.190 -1.196 3.861 + 1662TIP3 H256197 0.157 -1.339 3.895 + 1663TIP3 OH256198 0.090 -0.765 3.817 + 1663TIP3 H156199 -0.005 -0.751 3.811 + 1663TIP3 H256200 0.123 -0.676 3.840 + 1663TIP3 OH256201 0.803 -1.155 3.337 + 1663TIP3 H156202 0.845 -1.202 3.411 + 1663TIP3 H256203 0.710 -1.170 3.361 + 1663TIP3 OH256204 1.276 -0.730 3.391 + 1663TIP3 H156205 1.346 -0.665 3.369 + 1663TIP3 H256206 1.199 -0.670 3.389 + 1663TIP3 OH256207 0.899 -1.294 3.574 + 1663TIP3 H156208 0.871 -1.366 3.634 + 1663TIP3 H256209 0.996 -1.297 3.584 + 1663TIP3 OH256210 0.226 -1.050 3.195 + 1663TIP3 H156211 0.255 -1.126 3.142 + 1663TIP3 H256212 0.184 -1.094 3.271 + 1663TIP3 OH256213 0.106 -1.101 3.470 + 1663TIP3 H156214 0.164 -1.155 3.526 + 1663TIP3 H256215 0.126 -1.010 3.500 + 1663TIP3 OH256216 -0.211 -1.353 3.503 + 1663TIP3 H156217 -0.273 -1.312 3.565 + 1663TIP3 H256218 -0.157 -1.277 3.475 + 1663TIP3 OH256219 0.628 -2.165 3.634 + 1663TIP3 H156220 0.644 -2.108 3.557 + 1663TIP3 H256221 0.670 -2.114 3.705 + 1663TIP3 OH256222 0.406 -0.935 3.529 + 1663TIP3 H156223 0.324 -0.885 3.543 + 1663TIP3 H256224 0.442 -0.892 3.450 + 1663TIP3 OH256225 0.366 -1.964 3.727 + 1663TIP3 H156226 0.443 -1.905 3.742 + 1663TIP3 H256227 0.337 -1.982 3.819 + 1664TIP3 OH256228 0.421 -2.263 3.818 + 1664TIP3 H156229 0.412 -2.202 3.893 + 1664TIP3 H256230 0.498 -2.224 3.772 + 1664TIP3 OH256231 0.122 -0.828 3.528 + 1664TIP3 H156232 0.119 -0.747 3.473 + 1664TIP3 H256233 0.117 -0.793 3.618 + 1664TIP3 OH256234 -0.002 -2.163 3.476 + 1664TIP3 H156235 0.001 -2.085 3.534 + 1664TIP3 H256236 0.080 -2.209 3.502 + 1664TIP3 OH256237 0.878 -1.690 4.127 + 1664TIP3 H156238 0.789 -1.730 4.112 + 1664TIP3 H256239 0.923 -1.766 4.170 + 1664TIP3 OH256240 -0.164 -1.074 3.385 + 1664TIP3 H156241 -0.086 -1.030 3.422 + 1664TIP3 H256242 -0.120 -1.123 3.314 + 1664TIP3 OH256243 -0.349 -1.858 3.297 + 1664TIP3 H156244 -0.337 -1.763 3.317 + 1664TIP3 H256245 -0.430 -1.858 3.246 + 1664TIP3 OH256246 1.007 -0.702 4.313 + 1664TIP3 H156247 0.942 -0.725 4.245 + 1664TIP3 H256248 1.088 -0.745 4.285 + 1664TIP3 OH256249 -0.261 -2.354 4.172 + 1664TIP3 H156250 -0.273 -2.351 4.074 + 1664TIP3 H256251 -0.292 -2.443 4.194 + 1664TIP3 OH256252 0.449 -0.881 3.246 + 1664TIP3 H156253 0.374 -0.944 3.233 + 1664TIP3 H256254 0.521 -0.934 3.207 + 1664TIP3 OH256255 0.912 -0.889 3.256 + 1664TIP3 H156256 0.926 -0.971 3.306 + 1664TIP3 H256257 0.991 -0.887 3.199 + 1665TIP3 OH256258 -0.010 -1.306 3.229 + 1665TIP3 H156259 0.009 -1.368 3.302 + 1665TIP3 H256260 0.075 -1.310 3.180 + 1665TIP3 OH256261 0.513 -1.175 3.189 + 1665TIP3 H156262 0.512 -1.180 3.286 + 1665TIP3 H256263 0.510 -1.270 3.167 + 1665TIP3 OH256264 0.098 -1.499 3.462 + 1665TIP3 H156265 0.041 -1.554 3.517 + 1665TIP3 H256266 0.131 -1.564 3.397 + 1665TIP3 OH256267 0.195 -1.695 3.288 + 1665TIP3 H156268 0.190 -1.692 3.191 + 1665TIP3 H256269 0.292 -1.701 3.302 + 1665TIP3 OH256270 1.147 -1.446 3.219 + 1665TIP3 H156271 1.136 -1.488 3.133 + 1665TIP3 H256272 1.135 -1.351 3.195 + 1665TIP3 OH256273 0.171 -0.574 3.396 + 1665TIP3 H156274 0.266 -0.564 3.409 + 1665TIP3 H256275 0.160 -0.530 3.311 + 1665TIP3 OH256276 -0.437 -1.133 3.361 + 1665TIP3 H156277 -0.340 -1.118 3.363 + 1665TIP3 H256278 -0.443 -1.211 3.302 + 1665TIP3 OH256279 -0.527 -0.642 3.806 + 1665TIP3 H156280 -0.621 -0.640 3.782 + 1665TIP3 H256281 -0.530 -0.680 3.896 + 1665TIP3 OH256282 -0.489 -0.827 4.012 + 1665TIP3 H156283 -0.519 -0.912 4.050 + 1665TIP3 H256284 -0.463 -0.784 4.096 + 1665TIP3 OH256285 1.284 -0.667 4.273 + 1665TIP3 H156286 1.262 -0.685 4.366 + 1665TIP3 H256287 1.380 -0.675 4.276 + 1666TIP3 OH256288 1.186 -1.309 3.613 + 1666TIP3 H156289 1.276 -1.277 3.630 + 1666TIP3 H256290 1.176 -1.372 3.686 + 1666TIP3 OH256291 1.235 -1.515 3.812 + 1666TIP3 H156292 1.165 -1.569 3.854 + 1666TIP3 H256293 1.300 -1.504 3.885 + 1666TIP3 OH256294 1.208 -1.279 4.331 + 1666TIP3 H156295 1.265 -1.332 4.275 + 1666TIP3 H256296 1.210 -1.193 4.287 + 1666TIP3 OH256297 1.258 -1.568 3.468 + 1666TIP3 H156298 1.206 -1.540 3.391 + 1666TIP3 H256299 1.244 -1.494 3.529 + 1666TIP3 OH256300 1.085 -1.813 3.295 + 1666TIP3 H156301 1.109 -1.753 3.223 + 1666TIP3 H256302 1.060 -1.894 3.247 + 1666TIP3 OH256303 1.026 -1.700 3.893 + 1666TIP3 H156304 1.017 -1.795 3.876 + 1666TIP3 H256305 0.983 -1.690 3.980 + 1666TIP3 OH256306 -0.492 -1.505 4.263 + 1666TIP3 H156307 -0.452 -1.485 4.177 + 1666TIP3 H256308 -0.413 -1.516 4.319 + 1666TIP3 OH256309 1.032 -2.079 3.214 + 1666TIP3 H156310 1.088 -2.128 3.276 + 1666TIP3 H256311 0.950 -2.131 3.210 + 1666TIP3 OH256312 1.012 -1.949 3.709 + 1666TIP3 H156313 1.035 -2.044 3.716 + 1666TIP3 H256314 1.093 -1.914 3.669 + 1666TIP3 OH256315 1.032 -1.893 4.224 + 1666TIP3 H156316 1.126 -1.879 4.244 + 1666TIP3 H256317 0.986 -1.887 4.309 + 1667TIP3 OH256318 1.060 -2.230 3.706 + 1667TIP3 H156319 1.067 -2.260 3.798 + 1667TIP3 H256320 0.979 -2.277 3.678 + 1667TIP3 OH256321 -0.417 -2.098 4.193 + 1667TIP3 H156322 -0.385 -2.190 4.203 + 1667TIP3 H256323 -0.359 -2.053 4.255 + 1667TIP3 OH256324 -0.578 -1.812 4.302 + 1667TIP3 H156325 -0.533 -1.850 4.225 + 1667TIP3 H256326 -0.548 -1.720 4.297 + 1667TIP3 OH256327 1.255 -2.182 3.374 + 1667TIP3 H156328 1.288 -2.261 3.329 + 1667TIP3 H256329 1.336 -2.129 3.383 + 1667TIP3 OH256330 -0.520 -2.209 3.693 + 1667TIP3 H156331 -0.614 -2.204 3.672 + 1667TIP3 H256332 -0.478 -2.149 3.629 + 1667TIP3 OH256333 0.945 -0.683 3.908 + 1667TIP3 H156334 0.986 -0.708 3.823 + 1667TIP3 H256335 1.018 -0.635 3.949 + 1667TIP3 OH256336 -0.351 -0.776 4.259 + 1667TIP3 H156337 -0.317 -0.774 4.351 + 1667TIP3 H256338 -0.267 -0.799 4.213 + 1667TIP3 OH256339 -0.133 -0.866 4.113 + 1667TIP3 H156340 -0.142 -0.959 4.142 + 1667TIP3 H256341 -0.041 -0.847 4.143 + 1667TIP3 OH256342 0.131 -0.821 4.214 + 1667TIP3 H156343 0.166 -0.906 4.182 + 1667TIP3 H256344 0.149 -0.828 4.308 + 1667TIP3 OH256345 0.469 -2.220 4.123 + 1667TIP3 H156346 0.411 -2.292 4.153 + 1667TIP3 H256347 0.540 -2.269 4.078 + 1668TIP3 OH256348 0.980 -2.409 4.149 + 1668TIP3 H156349 1.047 -2.361 4.097 + 1668TIP3 H256350 0.896 -2.382 4.109 + 1668TIP3 OH256351 1.177 -2.312 3.961 + 1668TIP3 H156352 1.250 -2.352 3.911 + 1668TIP3 H256353 1.208 -2.220 3.974 + 1668TIP3 OH256354 -0.292 -2.357 3.891 + 1668TIP3 H156355 -0.377 -2.369 3.843 + 1668TIP3 H256356 -0.247 -2.441 3.873 + 1668TIP3 OH256357 -0.407 -2.408 3.478 + 1668TIP3 H156358 -0.357 -2.342 3.426 + 1668TIP3 H256359 -0.451 -2.352 3.545 + 1668TIP3 OH256360 0.160 -2.381 3.892 + 1668TIP3 H156361 0.247 -2.342 3.871 + 1668TIP3 H256362 0.166 -2.389 3.988 + 1668TIP3 OH256363 0.709 -2.366 4.007 + 1668TIP3 H156364 0.742 -2.390 3.919 + 1668TIP3 H256365 0.680 -2.451 4.043 + 1668TIP3 OH256366 0.828 -2.369 3.615 + 1668TIP3 H156367 0.747 -2.316 3.606 + 1668TIP3 H256368 0.790 -2.458 3.627 + 1668TIP3 OH256369 -0.239 -2.228 3.324 + 1668TIP3 H156370 -0.177 -2.279 3.268 + 1668TIP3 H256371 -0.178 -2.192 3.391 + 1668TIP3 OH256372 0.269 -2.207 3.585 + 1668TIP3 H156373 0.310 -2.261 3.654 + 1668TIP3 H256374 0.291 -2.119 3.619 + 1668TIP3 OH256375 0.476 -0.628 3.406 + 1668TIP3 H156376 0.573 -0.626 3.401 + 1668TIP3 H256377 0.456 -0.693 3.337 + 1669TIP3 OH256378 1.124 -0.724 3.664 + 1669TIP3 H156379 1.103 -0.809 3.620 + 1669TIP3 H256380 1.125 -0.664 3.589 + 1669TIP3 OH256381 -0.256 -0.723 3.282 + 1669TIP3 H156382 -0.261 -0.679 3.368 + 1669TIP3 H256383 -0.172 -0.772 3.287 + 1669TIP3 OH256384 2.487 -1.484 3.925 + 1669TIP3 H156385 2.496 -1.388 3.930 + 1669TIP3 H256386 2.421 -1.493 3.855 + 1669TIP3 OH256387 2.384 -1.544 4.247 + 1669TIP3 H156388 2.381 -1.621 4.306 + 1669TIP3 H256389 2.377 -1.584 4.159 + 1669TIP3 OH256390 2.741 -1.268 4.038 + 1669TIP3 H156391 2.702 -1.335 4.097 + 1669TIP3 H256392 2.777 -1.209 4.107 + 1669TIP3 OH256393 1.697 -1.121 4.247 + 1669TIP3 H156394 1.672 -1.212 4.224 + 1669TIP3 H256395 1.794 -1.135 4.256 + 1669TIP3 OH256396 1.394 -1.771 3.778 + 1669TIP3 H156397 1.351 -1.684 3.787 + 1669TIP3 H256398 1.323 -1.824 3.741 + 1669TIP3 OH256399 1.470 -1.535 3.977 + 1669TIP3 H156400 1.491 -1.614 4.030 + 1669TIP3 H256401 1.551 -1.525 3.926 + 1669TIP3 OH256402 2.447 -0.728 4.113 + 1669TIP3 H156403 2.510 -0.795 4.082 + 1669TIP3 H256404 2.422 -0.758 4.201 + 1669TIP3 OH256405 2.190 -1.316 4.280 + 1669TIP3 H156406 2.233 -1.382 4.223 + 1669TIP3 H256407 2.271 -1.279 4.320 + 1670TIP3 OH256408 2.537 -1.842 4.322 + 1670TIP3 H156409 2.582 -1.926 4.341 + 1670TIP3 H256410 2.546 -1.833 4.226 + 1670TIP3 OH256411 1.850 -2.053 4.043 + 1670TIP3 H156412 1.867 -1.969 3.997 + 1670TIP3 H256413 1.819 -2.106 3.967 + 1670TIP3 OH256414 2.641 -2.032 3.870 + 1670TIP3 H156415 2.698 -2.076 3.938 + 1670TIP3 H256416 2.709 -1.990 3.815 + 1670TIP3 OH256417 1.551 -1.787 4.100 + 1670TIP3 H156418 1.592 -1.854 4.154 + 1670TIP3 H256419 1.549 -1.831 4.013 + 1670TIP3 OH256420 2.053 -1.646 4.057 + 1670TIP3 H156421 2.130 -1.701 4.083 + 1670TIP3 H256422 2.010 -1.704 3.991 + 1670TIP3 OH256423 2.484 -1.198 3.793 + 1670TIP3 H156424 2.456 -1.217 3.703 + 1670TIP3 H256425 2.441 -1.113 3.811 + 1670TIP3 OH256426 2.820 -2.112 4.072 + 1670TIP3 H156427 2.797 -2.179 4.138 + 1670TIP3 H256428 2.872 -2.051 4.128 + 1670TIP3 OH256429 1.772 -1.963 4.297 + 1670TIP3 H156430 1.759 -1.870 4.276 + 1670TIP3 H256431 1.772 -2.006 4.209 + 1670TIP3 OH256432 1.462 -1.226 3.627 + 1670TIP3 H156433 1.441 -1.176 3.546 + 1670TIP3 H256434 1.478 -1.156 3.693 + 1670TIP3 OH256435 2.814 -1.135 4.258 + 1670TIP3 H156436 2.753 -1.148 4.333 + 1670TIP3 H256437 2.887 -1.089 4.300 + 1671TIP3 OH256438 2.147 -2.415 4.178 + 1671TIP3 H156439 2.143 -2.513 4.182 + 1671TIP3 H256440 2.064 -2.390 4.222 + 1671TIP3 OH256441 2.637 -0.886 3.963 + 1671TIP3 H156442 2.684 -0.967 3.934 + 1671TIP3 H256443 2.705 -0.818 3.945 + 1671TIP3 OH256444 2.782 -1.102 3.821 + 1671TIP3 H156445 2.730 -1.150 3.755 + 1671TIP3 H256446 2.777 -1.164 3.896 + 1671TIP3 OH256447 2.361 -1.528 3.643 + 1671TIP3 H156448 2.296 -1.469 3.602 + 1671TIP3 H256449 2.434 -1.526 3.578 + 1671TIP3 OH256450 2.390 -1.710 3.347 + 1671TIP3 H156451 2.460 -1.679 3.407 + 1671TIP3 H256452 2.441 -1.768 3.289 + 1671TIP3 OH256453 2.710 -1.530 3.750 + 1671TIP3 H156454 2.646 -1.507 3.821 + 1671TIP3 H256455 2.774 -1.585 3.800 + 1671TIP3 OH256456 1.873 -1.448 3.926 + 1671TIP3 H156457 1.837 -1.493 3.846 + 1671TIP3 H256458 1.932 -1.516 3.963 + 1671TIP3 OH256459 1.971 -1.138 4.159 + 1671TIP3 H156460 1.996 -1.172 4.072 + 1671TIP3 H256461 2.055 -1.139 4.207 + 1671TIP3 OH256462 1.891 -1.567 4.272 + 1671TIP3 H156463 1.955 -1.581 4.200 + 1671TIP3 H256464 1.947 -1.540 4.345 + 1671TIP3 OH256465 2.606 -1.582 3.494 + 1671TIP3 H156466 2.654 -1.557 3.576 + 1671TIP3 H256467 2.657 -1.531 3.426 + 1672TIP3 OH256468 2.352 -0.924 3.853 + 1672TIP3 H156469 2.402 -0.892 3.928 + 1672TIP3 H256470 2.304 -0.846 3.823 + 1672TIP3 OH256471 2.946 -2.417 3.453 + 1672TIP3 H156472 2.863 -2.392 3.497 + 1672TIP3 H256473 2.987 -2.330 3.435 + 1672TIP3 OH256474 1.763 -1.576 3.682 + 1672TIP3 H156475 1.743 -1.502 3.623 + 1672TIP3 H256476 1.699 -1.643 3.653 + 1672TIP3 OH256477 3.092 -0.996 3.293 + 1672TIP3 H156478 3.108 -0.903 3.322 + 1672TIP3 H256479 3.177 -1.038 3.318 + 1672TIP3 OH256480 1.384 -1.034 4.238 + 1672TIP3 H156481 1.480 -1.040 4.243 + 1672TIP3 H256482 1.366 -0.953 4.287 + 1672TIP3 OH256483 2.309 -0.653 3.699 + 1672TIP3 H156484 2.309 -0.641 3.603 + 1672TIP3 H256485 2.310 -0.562 3.733 + 1672TIP3 OH256486 1.688 -0.739 3.862 + 1672TIP3 H156487 1.703 -0.785 3.947 + 1672TIP3 H256488 1.605 -0.778 3.833 + 1672TIP3 OH256489 2.637 -0.711 3.416 + 1672TIP3 H156490 2.695 -0.777 3.374 + 1672TIP3 H256491 2.632 -0.747 3.507 + 1672TIP3 OH256492 2.578 -0.767 3.697 + 1672TIP3 H156493 2.483 -0.752 3.713 + 1672TIP3 H256494 2.595 -0.839 3.761 + 1672TIP3 OH256495 1.903 -2.326 4.291 + 1672TIP3 H156496 1.820 -2.337 4.242 + 1672TIP3 H256497 1.908 -2.230 4.306 + 1673TIP3 OH256498 2.763 -1.475 3.295 + 1673TIP3 H156499 2.744 -1.494 3.201 + 1673TIP3 H256500 2.857 -1.453 3.291 + 1673TIP3 OH256501 2.324 -2.097 3.345 + 1673TIP3 H156502 2.277 -2.112 3.428 + 1673TIP3 H256503 2.286 -2.167 3.289 + 1673TIP3 OH256504 1.892 -1.820 3.884 + 1673TIP3 H156505 1.796 -1.829 3.867 + 1673TIP3 H256506 1.927 -1.843 3.795 + 1673TIP3 OH256507 2.450 -1.765 3.763 + 1673TIP3 H156508 2.409 -1.683 3.727 + 1673TIP3 H256509 2.520 -1.782 3.698 + 1673TIP3 OH256510 2.529 -1.824 4.042 + 1673TIP3 H156511 2.502 -1.769 3.967 + 1673TIP3 H256512 2.552 -1.906 3.993 + 1673TIP3 OH256513 1.970 -2.054 3.235 + 1673TIP3 H156514 1.934 -2.089 3.319 + 1673TIP3 H256515 1.890 -2.040 3.182 + 1673TIP3 OH256516 1.319 -2.060 3.942 + 1673TIP3 H156517 1.374 -2.071 4.022 + 1673TIP3 H256518 1.369 -2.107 3.873 + 1673TIP3 OH256519 1.474 -2.023 3.513 + 1673TIP3 H156520 1.528 -1.974 3.448 + 1673TIP3 H256521 1.403 -1.958 3.532 + 1673TIP3 OH256522 2.159 -2.058 3.984 + 1673TIP3 H156523 2.066 -2.069 4.009 + 1673TIP3 H256524 2.205 -2.085 4.065 + 1673TIP3 OH256525 1.623 -1.939 3.854 + 1673TIP3 H156526 1.541 -1.911 3.809 + 1673TIP3 H256527 1.650 -2.017 3.803 + 1674TIP3 OH256528 1.986 -1.906 3.622 + 1674TIP3 H156529 2.083 -1.899 3.626 + 1674TIP3 H256530 1.961 -1.847 3.548 + 1674TIP3 OH256531 2.603 -2.194 4.279 + 1674TIP3 H156532 2.568 -2.163 4.364 + 1674TIP3 H256533 2.526 -2.190 4.220 + 1674TIP3 OH256534 1.832 -1.783 3.399 + 1674TIP3 H156535 1.773 -1.810 3.328 + 1674TIP3 H256536 1.913 -1.762 3.349 + 1674TIP3 OH256537 2.254 -1.822 4.193 + 1674TIP3 H156538 2.326 -1.852 4.134 + 1674TIP3 H256539 2.261 -1.886 4.265 + 1674TIP3 OH256540 1.800 -2.166 3.787 + 1674TIP3 H156541 1.744 -2.245 3.799 + 1674TIP3 H256542 1.878 -2.203 3.744 + 1674TIP3 OH256543 2.177 -1.322 3.582 + 1674TIP3 H156544 2.102 -1.375 3.546 + 1674TIP3 H256545 2.160 -1.322 3.679 + 1674TIP3 OH256546 2.593 -2.042 3.362 + 1674TIP3 H156547 2.495 -2.041 3.357 + 1674TIP3 H256548 2.614 -1.968 3.422 + 1674TIP3 OH256549 2.662 -1.857 3.567 + 1674TIP3 H156550 2.750 -1.875 3.604 + 1674TIP3 H256551 2.676 -1.771 3.523 + 1674TIP3 OH256552 1.680 -1.410 4.176 + 1674TIP3 H156553 1.736 -1.401 4.097 + 1674TIP3 H256554 1.727 -1.482 4.222 + 1674TIP3 OH256555 2.418 -1.187 3.474 + 1674TIP3 H156556 2.392 -1.101 3.513 + 1674TIP3 H256557 2.343 -1.243 3.502 + 1675TIP3 OH256558 3.121 -1.861 3.538 + 1675TIP3 H156559 3.065 -1.880 3.460 + 1675TIP3 H256560 3.133 -1.765 3.525 + 1675TIP3 OH256561 2.933 -1.002 3.540 + 1675TIP3 H156562 2.920 -1.073 3.605 + 1675TIP3 H256563 3.003 -1.036 3.483 + 1675TIP3 OH256564 2.653 -1.446 4.246 + 1675TIP3 H156565 2.565 -1.480 4.270 + 1675TIP3 H256566 2.693 -1.523 4.201 + 1675TIP3 OH256567 1.932 -1.058 3.873 + 1675TIP3 H156568 1.972 -0.969 3.873 + 1675TIP3 H256569 1.838 -1.037 3.864 + 1675TIP3 OH256570 1.530 -1.576 3.351 + 1675TIP3 H156571 1.587 -1.508 3.391 + 1675TIP3 H256572 1.442 -1.550 3.385 + 1675TIP3 OH256573 2.113 -1.287 3.863 + 1675TIP3 H156574 2.080 -1.196 3.862 + 1675TIP3 H256575 2.035 -1.336 3.893 + 1675TIP3 OH256576 1.975 -0.765 3.813 + 1675TIP3 H156577 1.879 -0.750 3.819 + 1675TIP3 H256578 2.010 -0.678 3.839 + 1675TIP3 OH256579 2.686 -1.156 3.336 + 1675TIP3 H156580 2.731 -1.199 3.411 + 1675TIP3 H256581 2.594 -1.171 3.363 + 1675TIP3 OH256582 3.159 -0.729 3.387 + 1675TIP3 H156583 3.231 -0.664 3.373 + 1675TIP3 H256584 3.084 -0.667 3.389 + 1675TIP3 OH256585 2.785 -1.296 3.574 + 1675TIP3 H156586 2.759 -1.367 3.635 + 1675TIP3 H256587 2.882 -1.296 3.584 + 1676TIP3 OH256588 2.112 -1.051 3.193 + 1676TIP3 H156589 2.141 -1.131 3.145 + 1676TIP3 H256590 2.069 -1.090 3.271 + 1676TIP3 OH256591 1.997 -1.099 3.464 + 1676TIP3 H156592 2.047 -1.152 3.527 + 1676TIP3 H256593 2.011 -1.008 3.498 + 1676TIP3 OH256594 1.681 -1.355 3.505 + 1676TIP3 H156595 1.608 -1.317 3.557 + 1676TIP3 H256596 1.727 -1.274 3.477 + 1676TIP3 OH256597 2.510 -2.164 3.632 + 1676TIP3 H156598 2.530 -2.112 3.553 + 1676TIP3 H256599 2.556 -2.113 3.701 + 1676TIP3 OH256600 2.291 -0.938 3.528 + 1676TIP3 H156601 2.210 -0.888 3.546 + 1676TIP3 H256602 2.328 -0.889 3.453 + 1676TIP3 OH256603 2.252 -1.965 3.726 + 1676TIP3 H156604 2.328 -1.906 3.741 + 1676TIP3 H256605 2.222 -1.983 3.817 + 1676TIP3 OH256606 2.308 -2.264 3.819 + 1676TIP3 H156607 2.294 -2.199 3.890 + 1676TIP3 H256608 2.383 -2.224 3.771 + 1676TIP3 OH256609 2.011 -0.829 3.528 + 1676TIP3 H156610 2.005 -0.748 3.474 + 1676TIP3 H256611 1.998 -0.795 3.618 + 1676TIP3 OH256612 1.884 -2.163 3.475 + 1676TIP3 H156613 1.885 -2.086 3.534 + 1676TIP3 H256614 1.966 -2.209 3.503 + 1676TIP3 OH256615 2.760 -1.685 4.141 + 1676TIP3 H156616 2.683 -1.733 4.107 + 1676TIP3 H256617 2.818 -1.759 4.172 + 1677TIP3 OH256618 1.724 -1.074 3.381 + 1677TIP3 H156619 1.797 -1.026 3.421 + 1677TIP3 H256620 1.773 -1.125 3.314 + 1677TIP3 OH256621 1.538 -1.856 3.293 + 1677TIP3 H156622 1.549 -1.762 3.316 + 1677TIP3 H256623 1.451 -1.856 3.252 + 1677TIP3 OH256624 2.894 -0.710 4.317 + 1677TIP3 H156625 2.834 -0.718 4.243 + 1677TIP3 H256626 2.979 -0.739 4.283 + 1677TIP3 OH256627 1.628 -2.356 4.172 + 1677TIP3 H156628 1.612 -2.352 4.075 + 1677TIP3 H256629 1.591 -2.442 4.195 + 1677TIP3 OH256630 1.519 -1.005 3.799 + 1677TIP3 H156631 1.442 -0.952 3.824 + 1677TIP3 H256632 1.557 -0.952 3.728 + 1677TIP3 OH256633 2.334 -0.880 3.242 + 1677TIP3 H156634 2.258 -0.942 3.234 + 1677TIP3 H256635 2.405 -0.937 3.207 + 1677TIP3 OH256636 2.798 -0.891 3.252 + 1677TIP3 H156637 2.812 -0.969 3.310 + 1677TIP3 H256638 2.881 -0.889 3.202 + 1677TIP3 OH256639 1.877 -1.307 3.227 + 1677TIP3 H156640 1.892 -1.366 3.302 + 1677TIP3 H256641 1.963 -1.312 3.182 + 1677TIP3 OH256642 2.400 -1.174 3.188 + 1677TIP3 H156643 2.397 -1.179 3.286 + 1677TIP3 H256644 2.396 -1.270 3.167 + 1677TIP3 OH256645 1.987 -1.499 3.463 + 1677TIP3 H156646 1.924 -1.551 3.516 + 1677TIP3 H256647 2.016 -1.567 3.398 + 1678TIP3 OH256648 2.081 -1.697 3.288 + 1678TIP3 H156649 2.076 -1.691 3.191 + 1678TIP3 H256650 2.177 -1.702 3.302 + 1678TIP3 OH256651 3.033 -1.449 3.216 + 1678TIP3 H156652 3.015 -1.487 3.129 + 1678TIP3 H256653 3.024 -1.353 3.196 + 1678TIP3 OH256654 2.058 -0.576 3.396 + 1678TIP3 H156655 2.153 -0.562 3.409 + 1678TIP3 H256656 2.043 -0.529 3.313 + 1678TIP3 OH256657 1.448 -1.134 3.350 + 1678TIP3 H156658 1.544 -1.116 3.363 + 1678TIP3 H256659 1.450 -1.213 3.292 + 1678TIP3 OH256660 1.351 -0.618 3.821 + 1678TIP3 H156661 1.276 -0.654 3.770 + 1678TIP3 H256662 1.358 -0.684 3.893 + 1678TIP3 OH256663 1.387 -0.816 4.019 + 1678TIP3 H156664 1.361 -0.905 4.048 + 1678TIP3 H256665 1.415 -0.779 4.105 + 1678TIP3 OH256666 3.169 -0.662 4.277 + 1678TIP3 H156667 3.151 -0.687 4.369 + 1678TIP3 H256668 3.265 -0.677 4.273 + 1678TIP3 OH256669 3.075 -1.308 3.613 + 1678TIP3 H156670 3.164 -1.271 3.631 + 1678TIP3 H256671 3.067 -1.371 3.687 + 1678TIP3 OH256672 3.119 -1.514 3.812 + 1678TIP3 H156673 3.052 -1.569 3.855 + 1678TIP3 H256674 3.187 -1.503 3.882 + 1678TIP3 OH256675 3.089 -1.281 4.327 + 1678TIP3 H156676 3.153 -1.335 4.279 + 1678TIP3 H256677 3.101 -1.193 4.288 + 1679TIP3 OH256678 3.143 -1.569 3.469 + 1679TIP3 H156679 3.092 -1.540 3.391 + 1679TIP3 H256680 3.130 -1.493 3.529 + 1679TIP3 OH256681 2.968 -1.808 3.296 + 1679TIP3 H156682 2.996 -1.758 3.218 + 1679TIP3 H256683 2.943 -1.895 3.257 + 1679TIP3 OH256684 2.905 -1.699 3.892 + 1679TIP3 H156685 2.903 -1.795 3.878 + 1679TIP3 H256686 2.873 -1.690 3.983 + 1679TIP3 OH256687 1.396 -1.523 4.263 + 1679TIP3 H156688 1.429 -1.488 4.179 + 1679TIP3 H256689 1.475 -1.515 4.320 + 1679TIP3 OH256690 2.910 -2.072 3.234 + 1679TIP3 H156691 2.984 -2.135 3.241 + 1679TIP3 H256692 2.842 -2.128 3.194 + 1679TIP3 OH256693 2.897 -1.950 3.712 + 1679TIP3 H156694 2.922 -2.045 3.715 + 1679TIP3 H256695 2.977 -1.914 3.669 + 1679TIP3 OH256696 2.919 -1.884 4.219 + 1679TIP3 H156697 3.015 -1.885 4.234 + 1679TIP3 H256698 2.884 -1.899 4.308 + 1679TIP3 OH256699 2.943 -2.227 3.709 + 1679TIP3 H156700 2.956 -2.261 3.799 + 1679TIP3 H256701 2.864 -2.277 3.680 + 1679TIP3 OH256702 1.470 -2.099 4.192 + 1679TIP3 H156703 1.498 -2.191 4.203 + 1679TIP3 H256704 1.527 -2.055 4.255 + 1679TIP3 OH256705 1.313 -1.812 4.302 + 1679TIP3 H156706 1.350 -1.847 4.220 + 1679TIP3 H256707 1.337 -1.717 4.295 + 1680TIP3 OH256708 3.155 -2.206 3.375 + 1680TIP3 H156709 3.161 -2.255 3.290 + 1680TIP3 H256710 3.228 -2.144 3.366 + 1680TIP3 OH256711 1.366 -2.211 3.692 + 1680TIP3 H156712 1.271 -2.204 3.673 + 1680TIP3 H256713 1.406 -2.148 3.628 + 1680TIP3 OH256714 2.831 -0.683 3.908 + 1680TIP3 H156715 2.873 -0.709 3.823 + 1680TIP3 H256716 2.904 -0.636 3.949 + 1680TIP3 OH256717 1.531 -0.780 4.262 + 1680TIP3 H156718 1.568 -0.775 4.353 + 1680TIP3 H256719 1.613 -0.798 4.213 + 1680TIP3 OH256720 1.752 -0.865 4.116 + 1680TIP3 H156721 1.742 -0.959 4.142 + 1680TIP3 H256722 1.844 -0.848 4.146 + 1680TIP3 OH256723 2.019 -0.818 4.213 + 1680TIP3 H156724 2.053 -0.904 4.183 + 1680TIP3 H256725 2.033 -0.825 4.308 + 1680TIP3 OH256726 2.356 -2.218 4.128 + 1680TIP3 H156727 2.296 -2.290 4.154 + 1680TIP3 H256728 2.424 -2.266 4.077 + 1680TIP3 OH256729 2.855 -2.403 4.136 + 1680TIP3 H156730 2.921 -2.357 4.082 + 1680TIP3 H256731 2.771 -2.381 4.092 + 1680TIP3 OH256732 3.060 -2.312 3.960 + 1680TIP3 H156733 3.134 -2.354 3.912 + 1680TIP3 H256734 3.095 -2.221 3.973 + 1680TIP3 OH256735 1.595 -2.356 3.889 + 1680TIP3 H156736 1.509 -2.369 3.843 + 1680TIP3 H256737 1.638 -2.441 3.873 + 1681TIP3 OH256738 1.478 -2.407 3.477 + 1681TIP3 H156739 1.527 -2.341 3.426 + 1681TIP3 H256740 1.435 -2.353 3.545 + 1681TIP3 OH256741 2.046 -2.381 3.891 + 1681TIP3 H156742 2.134 -2.344 3.872 + 1681TIP3 H256743 2.049 -2.389 3.987 + 1681TIP3 OH256744 2.595 -2.366 4.005 + 1681TIP3 H156745 2.623 -2.391 3.916 + 1681TIP3 H256746 2.563 -2.451 4.040 + 1681TIP3 OH256747 2.711 -2.369 3.619 + 1681TIP3 H156748 2.630 -2.317 3.603 + 1681TIP3 H256749 2.675 -2.459 3.625 + 1681TIP3 OH256750 1.495 -0.811 3.593 + 1681TIP3 H156751 1.431 -0.823 3.521 + 1681TIP3 H256752 1.493 -0.715 3.603 + 1681TIP3 OH256753 1.647 -2.226 3.321 + 1681TIP3 H156754 1.709 -2.280 3.269 + 1681TIP3 H256755 1.706 -2.191 3.391 + 1681TIP3 OH256756 2.155 -2.208 3.584 + 1681TIP3 H156757 2.195 -2.262 3.655 + 1681TIP3 H256758 2.176 -2.119 3.618 + 1681TIP3 OH256759 2.362 -0.627 3.404 + 1681TIP3 H156760 2.459 -0.627 3.401 + 1681TIP3 H256761 2.342 -0.694 3.336 + 1681TIP3 OH256762 3.007 -0.723 3.664 + 1681TIP3 H156763 2.991 -0.808 3.620 + 1681TIP3 H256764 3.012 -0.663 3.589 + 1681TIP3 OH256765 1.638 -0.716 3.273 + 1681TIP3 H156766 1.614 -0.688 3.362 + 1681TIP3 H256767 1.715 -0.772 3.288 + 1682TIP3 OH256768 4.290 -1.528 4.228 + 1682TIP3 H156769 4.267 -1.586 4.303 + 1682TIP3 H256770 4.262 -1.583 4.151 + 1682TIP3 OH256771 3.579 -1.119 4.240 + 1682TIP3 H156772 3.561 -1.213 4.224 + 1682TIP3 H256773 3.674 -1.125 4.261 + 1682TIP3 OH256774 3.280 -1.775 3.777 + 1682TIP3 H156775 3.241 -1.686 3.788 + 1682TIP3 H256776 3.207 -1.823 3.736 + 1682TIP3 OH256777 3.353 -1.539 3.972 + 1682TIP3 H156778 3.378 -1.613 4.030 + 1682TIP3 H256779 3.438 -1.518 3.932 + 1682TIP3 OH256780 4.059 -1.314 4.278 + 1682TIP3 H156781 4.101 -1.380 4.221 + 1682TIP3 H256782 4.135 -1.280 4.329 + 1682TIP3 OH256783 3.742 -2.056 4.040 + 1682TIP3 H156784 3.755 -1.968 4.000 + 1682TIP3 H256785 3.705 -2.104 3.963 + 1682TIP3 OH256786 3.430 -1.789 4.100 + 1682TIP3 H156787 3.480 -1.850 4.154 + 1682TIP3 H256788 3.434 -1.832 4.013 + 1682TIP3 OH256789 3.936 -1.646 4.065 + 1682TIP3 H156790 4.021 -1.694 4.077 + 1682TIP3 H256791 3.896 -1.702 3.995 + 1682TIP3 OH256792 3.667 -1.961 4.300 + 1682TIP3 H156793 3.644 -1.870 4.281 + 1682TIP3 H256794 3.655 -2.007 4.214 + 1682TIP3 OH256795 3.346 -1.212 3.635 + 1682TIP3 H156796 3.331 -1.163 3.553 + 1682TIP3 H256797 3.373 -1.140 3.697 + 1683TIP3 OH256798 4.036 -2.416 4.176 + 1683TIP3 H156799 4.025 -2.512 4.183 + 1683TIP3 H256800 3.955 -2.384 4.220 + 1683TIP3 OH256801 4.287 -1.692 3.343 + 1683TIP3 H156802 4.350 -1.696 3.417 + 1683TIP3 H256803 4.294 -1.780 3.304 + 1683TIP3 OH256804 3.761 -1.448 3.925 + 1683TIP3 H156805 3.726 -1.495 3.847 + 1683TIP3 H256806 3.819 -1.514 3.966 + 1683TIP3 OH256807 3.878 -1.120 4.161 + 1683TIP3 H156808 3.879 -1.158 4.072 + 1683TIP3 H256809 3.951 -1.167 4.203 + 1683TIP3 OH256810 3.770 -1.582 4.274 + 1683TIP3 H156811 3.838 -1.589 4.204 + 1683TIP3 H256812 3.821 -1.546 4.348 + 1683TIP3 OH256813 4.259 -0.929 3.848 + 1683TIP3 H156814 4.301 -0.868 3.911 + 1683TIP3 H256815 4.205 -0.868 3.796 + 1683TIP3 OH256816 3.652 -1.580 3.679 + 1683TIP3 H156817 3.631 -1.502 3.625 + 1683TIP3 H256818 3.581 -1.641 3.653 + 1683TIP3 OH256819 3.269 -1.033 4.238 + 1683TIP3 H156820 3.365 -1.044 4.240 + 1683TIP3 H256821 3.257 -0.950 4.286 + 1683TIP3 OH256822 4.205 -0.654 3.706 + 1683TIP3 H156823 4.196 -0.651 3.610 + 1683TIP3 H256824 4.208 -0.561 3.732 + 1683TIP3 OH256825 3.792 -2.325 4.290 + 1683TIP3 H156826 3.706 -2.337 4.244 + 1683TIP3 H256827 3.793 -2.230 4.309 + 1684TIP3 OH256828 4.231 -2.094 3.346 + 1684TIP3 H156829 4.174 -2.106 3.423 + 1684TIP3 H256830 4.197 -2.162 3.286 + 1684TIP3 OH256831 3.776 -1.822 3.884 + 1684TIP3 H156832 3.681 -1.829 3.868 + 1684TIP3 H256833 3.811 -1.840 3.795 + 1684TIP3 OH256834 3.864 -2.055 3.234 + 1684TIP3 H156835 3.823 -2.088 3.317 + 1684TIP3 H256836 3.785 -2.038 3.180 + 1684TIP3 OH256837 3.200 -2.066 3.945 + 1684TIP3 H156838 3.261 -2.069 4.021 + 1684TIP3 H256839 3.252 -2.104 3.872 + 1684TIP3 OH256840 3.361 -2.022 3.514 + 1684TIP3 H156841 3.412 -1.975 3.446 + 1684TIP3 H256842 3.287 -1.962 3.529 + 1684TIP3 OH256843 4.046 -2.075 3.981 + 1684TIP3 H156844 3.952 -2.071 4.004 + 1684TIP3 H256845 4.085 -2.065 4.069 + 1684TIP3 OH256846 3.507 -1.940 3.854 + 1684TIP3 H156847 3.426 -1.910 3.809 + 1684TIP3 H256848 3.534 -2.018 3.802 + 1684TIP3 OH256849 3.884 -1.914 3.617 + 1684TIP3 H156850 3.975 -1.882 3.626 + 1684TIP3 H256851 3.845 -1.852 3.552 + 1684TIP3 OH256852 3.723 -1.789 3.400 + 1684TIP3 H156853 3.661 -1.810 3.328 + 1684TIP3 H256854 3.803 -1.766 3.350 + 1684TIP3 OH256855 4.125 -1.840 4.163 + 1684TIP3 H156856 4.195 -1.857 4.098 + 1684TIP3 H256857 4.162 -1.877 4.244 + 1685TIP3 OH256858 3.684 -2.166 3.783 + 1685TIP3 H156859 3.627 -2.243 3.800 + 1685TIP3 H256860 3.764 -2.208 3.747 + 1685TIP3 OH256861 4.080 -1.338 3.581 + 1685TIP3 H156862 4.004 -1.389 3.547 + 1685TIP3 H256863 4.070 -1.345 3.677 + 1685TIP3 OH256864 3.560 -1.422 4.171 + 1685TIP3 H156865 3.623 -1.401 4.100 + 1685TIP3 H256866 3.615 -1.482 4.226 + 1685TIP3 OH256867 4.288 -1.186 3.483 + 1685TIP3 H156868 4.250 -1.103 3.517 + 1685TIP3 H256869 4.219 -1.250 3.513 + 1685TIP3 OH256870 3.825 -1.041 3.879 + 1685TIP3 H156871 3.865 -0.958 3.851 + 1685TIP3 H256872 3.734 -1.023 3.848 + 1685TIP3 OH256873 3.415 -1.576 3.351 + 1685TIP3 H156874 3.473 -1.508 3.391 + 1685TIP3 H256875 3.328 -1.549 3.386 + 1685TIP3 OH256876 3.995 -1.274 3.869 + 1685TIP3 H156877 3.953 -1.186 3.863 + 1685TIP3 H256878 3.920 -1.332 3.889 + 1685TIP3 OH256879 3.991 -1.049 3.190 + 1685TIP3 H156880 4.031 -1.128 3.148 + 1685TIP3 H256881 3.961 -1.087 3.275 + 1685TIP3 OH256882 3.898 -1.089 3.477 + 1685TIP3 H156883 3.933 -1.144 3.549 + 1685TIP3 H256884 3.882 -1.005 3.523 + 1685TIP3 OH256885 3.560 -1.353 3.506 + 1685TIP3 H156886 3.492 -1.313 3.562 + 1685TIP3 H256887 3.609 -1.273 3.478 + 1686TIP3 OH256888 4.155 -0.926 3.527 + 1686TIP3 H156889 4.078 -0.869 3.548 + 1686TIP3 H256890 4.200 -0.876 3.459 + 1686TIP3 OH256891 4.162 -1.954 3.734 + 1686TIP3 H156892 4.206 -1.878 3.775 + 1686TIP3 H256893 4.115 -1.988 3.812 + 1686TIP3 OH256894 4.192 -2.266 3.844 + 1686TIP3 H156895 4.164 -2.187 3.897 + 1686TIP3 H256896 4.271 -2.232 3.799 + 1686TIP3 OH256897 3.770 -2.161 3.471 + 1686TIP3 H156898 3.768 -2.086 3.533 + 1686TIP3 H256899 3.850 -2.209 3.499 + 1686TIP3 OH256900 3.611 -1.077 3.379 + 1686TIP3 H156901 3.667 -1.016 3.431 + 1686TIP3 H256902 3.677 -1.123 3.325 + 1686TIP3 OH256903 3.424 -1.854 3.288 + 1686TIP3 H156904 3.432 -1.761 3.314 + 1686TIP3 H256905 3.333 -1.859 3.255 + 1686TIP3 OH256906 3.513 -2.357 4.172 + 1686TIP3 H156907 3.497 -2.353 4.076 + 1686TIP3 H256908 3.479 -2.444 4.196 + 1686TIP3 OH256909 3.427 -0.995 3.802 + 1686TIP3 H156910 3.356 -0.933 3.823 + 1686TIP3 H256911 3.485 -0.938 3.748 + 1686TIP3 OH256912 4.231 -0.882 3.225 + 1686TIP3 H156913 4.148 -0.934 3.228 + 1686TIP3 H256914 4.295 -0.955 3.213 + 1686TIP3 OH256915 3.764 -1.307 3.228 + 1686TIP3 H156916 3.780 -1.365 3.305 + 1686TIP3 H256917 3.851 -1.309 3.185 + 1687TIP3 OH256918 4.257 -1.174 3.184 + 1687TIP3 H156919 4.276 -1.163 3.279 + 1687TIP3 H256920 4.243 -1.270 3.179 + 1687TIP3 OH256921 3.867 -1.497 3.454 + 1687TIP3 H156922 3.810 -1.546 3.515 + 1687TIP3 H256923 3.902 -1.569 3.397 + 1687TIP3 OH256924 3.981 -1.701 3.290 + 1687TIP3 H156925 3.971 -1.691 3.194 + 1687TIP3 H256926 4.076 -1.685 3.302 + 1687TIP3 OH256927 3.960 -0.567 3.419 + 1687TIP3 H156928 4.052 -0.590 3.409 + 1687TIP3 H256929 3.929 -0.562 3.328 + 1687TIP3 OH256930 3.334 -1.133 3.348 + 1687TIP3 H156931 3.429 -1.115 3.368 + 1687TIP3 H256932 3.340 -1.214 3.294 + 1687TIP3 OH256933 3.233 -0.612 3.826 + 1687TIP3 H156934 3.164 -0.653 3.771 + 1687TIP3 H256935 3.247 -0.682 3.894 + 1687TIP3 OH256936 3.266 -0.811 4.022 + 1687TIP3 H156937 3.247 -0.903 4.047 + 1687TIP3 H256938 3.305 -0.780 4.105 + 1687TIP3 OH256939 3.278 -1.508 4.260 + 1687TIP3 H156940 3.316 -1.481 4.174 + 1687TIP3 H256941 3.359 -1.515 4.314 + 1687TIP3 OH256942 3.356 -2.099 4.190 + 1687TIP3 H156943 3.386 -2.190 4.205 + 1687TIP3 H256944 3.407 -2.053 4.258 + 1687TIP3 OH256945 3.193 -1.811 4.302 + 1687TIP3 H156946 3.239 -1.847 4.224 + 1687TIP3 H256947 3.224 -1.719 4.300 + 1688TIP3 OH256948 3.251 -2.207 3.695 + 1688TIP3 H156949 3.156 -2.205 3.671 + 1688TIP3 H256950 3.291 -2.151 3.626 + 1688TIP3 OH256951 3.413 -0.778 4.265 + 1688TIP3 H156952 3.457 -0.781 4.352 + 1688TIP3 H256953 3.492 -0.800 4.209 + 1688TIP3 OH256954 3.627 -0.850 4.120 + 1688TIP3 H156955 3.617 -0.947 4.115 + 1688TIP3 H256956 3.723 -0.840 4.124 + 1688TIP3 OH256957 3.916 -0.816 4.213 + 1688TIP3 H156958 3.923 -0.908 4.181 + 1688TIP3 H256959 3.909 -0.831 4.308 + 1688TIP3 OH256960 4.274 -2.255 4.135 + 1688TIP3 H156961 4.193 -2.302 4.159 + 1688TIP3 H256962 4.293 -2.294 4.049 + 1688TIP3 OH256963 3.481 -2.355 3.888 + 1688TIP3 H156964 3.395 -2.367 3.843 + 1688TIP3 H256965 3.523 -2.442 3.872 + 1688TIP3 OH256966 3.369 -2.409 3.478 + 1688TIP3 H156967 3.414 -2.340 3.424 + 1688TIP3 H256968 3.315 -2.354 3.537 + 1688TIP3 OH256969 3.935 -2.378 3.886 + 1688TIP3 H156970 4.026 -2.344 3.876 + 1688TIP3 H256971 3.930 -2.386 3.982 + 1688TIP3 OH256972 3.352 -0.819 3.588 + 1688TIP3 H156973 3.296 -0.809 3.510 + 1688TIP3 H256974 3.390 -0.732 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-0.946 1.194 3.870 + 1713TIP3 H157699 -0.869 1.157 3.824 + 1713TIP3 H257700 -0.905 1.245 3.943 + 1713TIP3 OH257701 -2.245 1.114 4.260 + 1713TIP3 H157702 -2.211 1.112 4.352 + 1713TIP3 H257703 -2.162 1.091 4.213 + 1713TIP3 OH257704 -2.020 1.020 4.117 + 1713TIP3 H157705 -2.031 0.926 4.143 + 1713TIP3 H257706 -1.928 1.037 4.147 + 1713TIP3 OH257707 -1.751 1.068 4.213 + 1713TIP3 H157708 -1.720 0.980 4.184 + 1713TIP3 H257709 -1.739 1.060 4.308 + 1713TIP3 OH257710 -1.415 -0.332 4.125 + 1713TIP3 H157711 -1.474 -0.405 4.153 + 1713TIP3 H257712 -1.346 -0.381 4.076 + 1713TIP3 OH257713 -0.919 -0.457 4.128 + 1713TIP3 H157714 -0.841 -0.510 4.150 + 1713TIP3 H257715 -0.990 -0.521 4.140 + 1713TIP3 OH257716 -0.692 -0.433 3.953 + 1713TIP3 H157717 -0.618 -0.449 3.894 + 1713TIP3 H257718 -0.679 -0.340 3.978 + 1713TIP3 OH257719 -2.176 -0.470 3.888 + 1713TIP3 H157720 -2.262 -0.484 3.843 + 1713TIP3 H257721 -2.133 -0.556 3.874 + 1713TIP3 OH257722 -2.295 -0.521 3.477 + 1713TIP3 H157723 -2.244 -0.455 3.426 + 1713TIP3 H257724 -2.335 -0.467 3.547 + 1713TIP3 OH257725 -1.726 -0.493 3.890 + 1713TIP3 H157726 -1.637 -0.459 3.872 + 1713TIP3 H257727 -1.723 -0.503 3.987 + 1714TIP3 OH257728 -1.200 -0.478 3.997 + 1714TIP3 H157729 -1.145 -0.503 3.922 + 1714TIP3 H257730 -1.214 -0.563 4.042 + 1714TIP3 OH257731 -1.058 -0.484 3.614 + 1714TIP3 H157732 -1.138 -0.430 3.605 + 1714TIP3 H257733 -1.097 -0.572 3.628 + 1714TIP3 OH257734 -2.275 1.075 3.591 + 1714TIP3 H157735 -2.341 1.064 3.521 + 1714TIP3 H257736 -2.278 1.170 3.604 + 1714TIP3 OH257737 -2.123 -0.338 3.320 + 1714TIP3 H157738 -2.063 -0.396 3.270 + 1714TIP3 H257739 -2.063 -0.306 3.391 + 1714TIP3 OH257740 -1.614 -0.320 3.583 + 1714TIP3 H157741 -1.577 -0.376 3.653 + 1714TIP3 H257742 -1.596 -0.233 3.620 + 1714TIP3 OH257743 -1.410 1.259 3.404 + 1714TIP3 H157744 -1.312 1.259 3.402 + 1714TIP3 H257745 -1.429 1.192 3.337 + 1714TIP3 OH257746 -0.730 1.158 3.654 + 1714TIP3 H157747 -0.767 1.077 3.613 + 1714TIP3 H257748 -0.766 1.228 3.598 + 1714TIP3 OH257749 -2.134 1.168 3.271 + 1714TIP3 H157750 -2.160 1.198 3.359 + 1714TIP3 H257751 -2.055 1.114 3.291 + 1714TIP3 OH257752 0.636 0.430 3.859 + 1714TIP3 H157753 0.628 0.525 3.882 + 1714TIP3 H257754 0.545 0.407 3.836 + 1714TIP3 OH257755 0.553 0.321 4.303 + 1714TIP3 H157756 0.520 0.264 4.375 + 1714TIP3 H257757 0.565 0.256 4.233 + 1715TIP3 OH257758 0.865 0.618 4.035 + 1715TIP3 H157759 0.823 0.552 4.092 + 1715TIP3 H257760 0.909 0.672 4.104 + 1715TIP3 OH257761 -0.183 0.746 4.252 + 1715TIP3 H157762 -0.216 0.670 4.204 + 1715TIP3 H257763 -0.087 0.736 4.239 + 1715TIP3 OH257764 -0.493 0.121 3.784 + 1715TIP3 H157765 -0.541 0.206 3.781 + 1715TIP3 H257766 -0.557 0.061 3.745 + 1715TIP3 OH257767 -0.386 0.363 3.999 + 1715TIP3 H157768 -0.386 0.270 4.026 + 1715TIP3 H257769 -0.331 0.360 3.919 + 1715TIP3 OH257770 0.562 1.160 4.114 + 1715TIP3 H157771 0.624 1.092 4.081 + 1715TIP3 H257772 0.537 1.125 4.200 + 1715TIP3 OH257773 0.303 0.545 4.269 + 1715TIP3 H157774 0.367 0.520 4.202 + 1715TIP3 H257775 0.366 0.589 4.331 + 1715TIP3 OH257776 0.640 0.026 4.326 + 1715TIP3 H157777 0.692 -0.054 4.341 + 1715TIP3 H257778 0.658 0.044 4.232 + 1715TIP3 OH257779 -0.040 -0.168 4.044 + 1715TIP3 H157780 -0.015 -0.085 3.999 + 1715TIP3 H257781 -0.068 -0.221 3.966 + 1715TIP3 OH257782 0.754 -0.145 3.867 + 1715TIP3 H157783 0.807 -0.185 3.940 + 1715TIP3 H257784 0.825 -0.105 3.815 + 1715TIP3 OH257785 -0.333 0.097 4.099 + 1715TIP3 H157786 -0.299 0.026 4.154 + 1715TIP3 H257787 -0.334 0.054 4.011 + 1716TIP3 OH257788 0.592 0.711 3.798 + 1716TIP3 H157789 0.580 0.683 3.707 + 1716TIP3 H257790 0.546 0.797 3.802 + 1716TIP3 OH257791 0.926 -0.205 4.068 + 1716TIP3 H157792 0.926 -0.296 4.106 + 1716TIP3 H257793 0.982 -0.161 4.134 + 1716TIP3 OH257794 -0.113 -0.082 4.298 + 1716TIP3 H157795 -0.138 0.009 4.280 + 1716TIP3 H257796 -0.113 -0.124 4.209 + 1716TIP3 OH257797 -0.427 0.659 3.627 + 1716TIP3 H157798 -0.442 0.708 3.544 + 1716TIP3 H257799 -0.408 0.730 3.692 + 1716TIP3 OH257800 0.945 0.746 4.264 + 1716TIP3 H157801 0.893 0.721 4.343 + 1716TIP3 H257802 1.020 0.791 4.305 + 1716TIP3 OH257803 0.260 -0.530 4.176 + 1716TIP3 H157804 0.260 -0.627 4.182 + 1716TIP3 H257805 0.177 -0.507 4.223 + 1716TIP3 OH257806 0.751 1.001 3.961 + 1716TIP3 H157807 0.797 0.920 3.931 + 1716TIP3 H257808 0.820 1.068 3.945 + 1716TIP3 OH257809 0.895 0.787 3.822 + 1716TIP3 H157810 0.848 0.739 3.752 + 1716TIP3 H257811 0.892 0.721 3.894 + 1716TIP3 OH257812 0.460 0.353 3.632 + 1716TIP3 H157813 0.404 0.413 3.580 + 1716TIP3 H257814 0.544 0.358 3.583 + 1716TIP3 OH257815 0.503 0.174 3.347 + 1716TIP3 H157816 0.572 0.207 3.408 + 1716TIP3 H257817 0.556 0.119 3.288 + 1717TIP3 OH257818 0.859 0.348 3.733 + 1717TIP3 H157819 0.786 0.382 3.790 + 1717TIP3 H257820 0.906 0.289 3.795 + 1717TIP3 OH257821 0.080 0.722 4.163 + 1717TIP3 H157822 0.111 0.723 4.071 + 1717TIP3 H257823 0.157 0.759 4.211 + 1717TIP3 OH257824 0.720 0.306 3.497 + 1717TIP3 H157825 0.777 0.326 3.574 + 1717TIP3 H257826 0.770 0.353 3.425 + 1717TIP3 OH257827 0.458 0.961 3.855 + 1717TIP3 H157828 0.518 0.991 3.924 + 1717TIP3 H257829 0.420 1.043 3.822 + 1717TIP3 OH257830 1.066 -0.524 3.443 + 1717TIP3 H157831 0.979 -0.515 3.486 + 1717TIP3 H257832 1.102 -0.434 3.449 + 1717TIP3 OH257833 -0.121 0.328 3.714 + 1717TIP3 H157834 -0.132 0.398 3.648 + 1717TIP3 H257835 -0.166 0.254 3.673 + 1717TIP3 OH257836 1.204 0.889 3.298 + 1717TIP3 H157837 1.220 0.982 3.322 + 1717TIP3 H257838 1.291 0.848 3.317 + 1717TIP3 OH257839 -0.501 0.857 4.239 + 1717TIP3 H157840 -0.406 0.858 4.254 + 1717TIP3 H257841 -0.532 0.940 4.280 + 1717TIP3 OH257842 0.424 1.231 3.699 + 1717TIP3 H157843 0.424 1.242 3.602 + 1717TIP3 H257844 0.425 1.323 3.730 + 1717TIP3 OH257845 -0.198 1.138 3.858 + 1717TIP3 H157846 -0.182 1.103 3.948 + 1717TIP3 H257847 -0.286 1.103 3.840 + 1718TIP3 OH257848 0.755 1.177 3.419 + 1718TIP3 H157849 0.811 1.111 3.373 + 1718TIP3 H257850 0.748 1.137 3.508 + 1718TIP3 OH257851 0.692 1.117 3.697 + 1718TIP3 H157852 0.597 1.134 3.712 + 1718TIP3 H257853 0.709 1.046 3.761 + 1718TIP3 OH257854 0.018 -0.438 4.292 + 1718TIP3 H157855 -0.065 -0.451 4.242 + 1718TIP3 H257856 0.019 -0.343 4.308 + 1718TIP3 OH257857 0.877 0.409 3.296 + 1718TIP3 H157858 0.857 0.392 3.201 + 1718TIP3 H257859 0.971 0.433 3.290 + 1718TIP3 OH257860 0.439 -0.212 3.345 + 1718TIP3 H157861 0.393 -0.229 3.428 + 1718TIP3 H257862 0.401 -0.282 3.288 + 1718TIP3 OH257863 0.015 0.077 3.905 + 1718TIP3 H157864 -0.077 0.077 3.877 + 1718TIP3 H257865 0.060 0.062 3.820 + 1718TIP3 OH257866 0.565 0.125 3.766 + 1718TIP3 H157867 0.521 0.201 3.722 + 1718TIP3 H257868 0.635 0.104 3.701 + 1718TIP3 OH257869 0.642 0.067 4.041 + 1718TIP3 H157870 0.616 0.112 3.957 + 1718TIP3 H257871 0.665 -0.021 4.003 + 1718TIP3 OH257872 0.083 -0.161 3.238 + 1718TIP3 H157873 0.047 -0.204 3.318 + 1718TIP3 H257874 0.006 -0.157 3.180 + 1718TIP3 OH257875 -0.561 -0.169 3.941 + 1718TIP3 H157876 -0.510 -0.185 4.022 + 1718TIP3 H257877 -0.515 -0.221 3.874 + 1719TIP3 OH257878 -0.413 -0.139 3.514 + 1719TIP3 H157879 -0.357 -0.091 3.449 + 1719TIP3 H257880 -0.482 -0.073 3.531 + 1719TIP3 OH257881 0.275 -0.169 3.987 + 1719TIP3 H157882 0.183 -0.186 4.011 + 1719TIP3 H257883 0.324 -0.207 4.062 + 1719TIP3 OH257884 -0.257 -0.046 3.854 + 1719TIP3 H157885 -0.340 -0.024 3.808 + 1719TIP3 H257886 -0.224 -0.124 3.805 + 1719TIP3 OH257887 0.098 -0.012 3.630 + 1719TIP3 H157888 0.196 -0.016 3.631 + 1719TIP3 H257889 0.078 0.037 3.548 + 1719TIP3 OH257890 0.715 -0.303 4.282 + 1719TIP3 H157891 0.673 -0.281 4.366 + 1719TIP3 H257892 0.641 -0.303 4.219 + 1719TIP3 OH257893 -0.053 0.105 3.401 + 1719TIP3 H157894 -0.112 0.074 3.331 + 1719TIP3 H257895 0.028 0.125 3.350 + 1719TIP3 OH257896 0.352 0.085 4.192 + 1719TIP3 H157897 0.406 0.060 4.116 + 1719TIP3 H257898 0.368 0.010 4.252 + 1719TIP3 OH257899 -0.090 -0.282 3.789 + 1719TIP3 H157900 -0.140 -0.363 3.800 + 1719TIP3 H257901 -0.009 -0.313 3.746 + 1719TIP3 OH257902 0.281 0.571 3.584 + 1719TIP3 H157903 0.213 0.513 3.543 + 1719TIP3 H257904 0.278 0.545 3.677 + 1719TIP3 OH257905 0.709 -0.157 3.362 + 1719TIP3 H157906 0.611 -0.156 3.356 + 1719TIP3 H257907 0.729 -0.082 3.421 + 1720TIP3 OH257908 0.776 0.029 3.566 + 1720TIP3 H157909 0.864 0.011 3.605 + 1720TIP3 H257910 0.790 0.115 3.524 + 1720TIP3 OH257911 0.535 0.698 3.475 + 1720TIP3 H157912 0.509 0.786 3.510 + 1720TIP3 H257913 0.458 0.645 3.500 + 1720TIP3 OH257914 1.235 0.025 3.539 + 1720TIP3 H157915 1.180 0.007 3.461 + 1720TIP3 H257916 1.249 0.122 3.526 + 1720TIP3 OH257917 1.054 0.887 3.547 + 1720TIP3 H157918 1.036 0.810 3.603 + 1720TIP3 H257919 1.112 0.851 3.478 + 1720TIP3 OH257920 0.779 0.451 4.236 + 1720TIP3 H157921 0.699 0.413 4.278 + 1720TIP3 H257922 0.820 0.372 4.196 + 1720TIP3 OH257923 0.043 0.830 3.886 + 1720TIP3 H157924 0.090 0.914 3.871 + 1720TIP3 H257925 -0.046 0.854 3.861 + 1720TIP3 OH257926 -0.356 0.310 3.350 + 1720TIP3 H157927 -0.296 0.374 3.392 + 1720TIP3 H257928 -0.442 0.339 3.384 + 1720TIP3 OH257929 0.193 0.575 3.905 + 1720TIP3 H157930 0.197 0.666 3.872 + 1720TIP3 H257931 0.110 0.544 3.869 + 1720TIP3 OH257932 0.089 1.118 3.816 + 1720TIP3 H157933 -0.006 1.136 3.817 + 1720TIP3 H257934 0.125 1.206 3.839 + 1720TIP3 OH257935 0.802 0.730 3.336 + 1720TIP3 H157936 0.845 0.685 3.411 + 1720TIP3 H257937 0.710 0.715 3.362 + 1721TIP3 OH257938 1.276 1.156 3.390 + 1721TIP3 H157939 1.346 1.220 3.369 + 1721TIP3 H257940 1.199 1.216 3.389 + 1721TIP3 OH257941 0.899 0.593 3.578 + 1721TIP3 H157942 0.878 0.515 3.631 + 1721TIP3 H257943 0.997 0.591 3.581 + 1721TIP3 OH257944 0.225 0.836 3.193 + 1721TIP3 H157945 0.257 0.758 3.143 + 1721TIP3 H257946 0.185 0.794 3.270 + 1721TIP3 OH257947 0.107 0.788 3.471 + 1721TIP3 H157948 0.167 0.736 3.527 + 1721TIP3 H257949 0.128 0.880 3.497 + 1721TIP3 OH257950 -0.203 0.529 3.507 + 1721TIP3 H157951 -0.277 0.568 3.557 + 1721TIP3 H257952 -0.159 0.609 3.474 + 1721TIP3 OH257953 0.622 -0.276 3.632 + 1721TIP3 H157954 0.646 -0.226 3.553 + 1721TIP3 H257955 0.671 -0.229 3.702 + 1721TIP3 OH257956 0.405 0.948 3.530 + 1721TIP3 H157957 0.324 1.001 3.543 + 1721TIP3 H257958 0.444 0.993 3.453 + 1721TIP3 OH257959 0.362 -0.077 3.725 + 1721TIP3 H157960 0.442 -0.023 3.739 + 1721TIP3 H257961 0.336 -0.098 3.816 + 1721TIP3 OH257962 0.420 -0.377 3.816 + 1721TIP3 H157963 0.413 -0.318 3.892 + 1721TIP3 H257964 0.499 -0.341 3.772 + 1721TIP3 OH257965 0.131 1.063 3.525 + 1721TIP3 H157966 0.120 1.141 3.467 + 1721TIP3 H257967 0.116 1.100 3.614 + 1722TIP3 OH257968 -0.003 -0.277 3.477 + 1722TIP3 H157969 -0.000 -0.200 3.536 + 1722TIP3 H257970 0.079 -0.324 3.502 + 1722TIP3 OH257971 0.870 0.202 4.143 + 1722TIP3 H157972 0.798 0.149 4.104 + 1722TIP3 H257973 0.931 0.131 4.174 + 1722TIP3 OH257974 -0.164 0.807 3.382 + 1722TIP3 H157975 -0.092 0.860 3.420 + 1722TIP3 H257976 -0.114 0.760 3.313 + 1722TIP3 OH257977 -0.349 0.030 3.295 + 1722TIP3 H157978 -0.335 0.124 3.315 + 1722TIP3 H257979 -0.435 0.031 3.253 + 1722TIP3 OH257980 1.163 1.413 4.376 + 1722TIP3 H157981 1.138 1.483 4.314 + 1722TIP3 H257982 1.120 1.338 4.329 + 1722TIP3 OH257983 -0.260 -0.469 4.172 + 1722TIP3 H157984 -0.273 -0.469 4.075 + 1722TIP3 H257985 -0.293 -0.557 4.198 + 1722TIP3 OH257986 -0.368 0.878 3.796 + 1722TIP3 H157987 -0.442 0.933 3.825 + 1722TIP3 H257988 -0.327 0.934 3.729 + 1722TIP3 OH257989 0.449 1.002 3.252 + 1722TIP3 H157990 0.374 0.943 3.231 + 1722TIP3 H257991 0.518 0.962 3.197 + 1722TIP3 OH257992 0.912 0.996 3.256 + 1722TIP3 H157993 0.927 0.915 3.306 + 1722TIP3 H257994 0.990 0.999 3.198 + 1722TIP3 OH257995 -0.010 0.578 3.228 + 1722TIP3 H157996 0.008 0.517 3.301 + 1722TIP3 H257997 0.076 0.576 3.181 + 1723TIP3 OH257998 0.511 0.709 3.188 + 1723TIP3 H157999 0.512 0.708 3.285 + 1723TIP3 H258000 0.510 0.613 3.169 + 1723TIP3 OH258001 0.102 0.384 3.469 + 1723TIP3 H158002 0.043 0.328 3.520 + 1723TIP3 H258003 0.132 0.322 3.400 + 1723TIP3 OH258004 0.195 0.192 3.289 + 1723TIP3 H158005 0.191 0.195 3.191 + 1723TIP3 H258006 0.291 0.184 3.304 + 1723TIP3 OH258007 1.146 0.439 3.220 + 1723TIP3 H158008 1.137 0.397 3.133 + 1723TIP3 H258009 1.136 0.534 3.195 + 1723TIP3 OH258010 0.174 1.336 3.363 + 1723TIP3 H158011 0.268 1.331 3.386 + 1723TIP3 H258012 0.182 1.379 3.275 + 1723TIP3 OH258013 -0.438 0.750 3.351 + 1723TIP3 H158014 -0.343 0.771 3.364 + 1723TIP3 H258015 -0.433 0.673 3.291 + 1723TIP3 OH258016 -0.579 1.311 3.867 + 1723TIP3 H158017 -0.626 1.266 3.795 + 1723TIP3 H258018 -0.557 1.237 3.927 + 1723TIP3 OH258019 -0.491 1.074 4.016 + 1723TIP3 H158020 -0.525 0.990 4.050 + 1723TIP3 H258021 -0.458 1.114 4.099 + 1723TIP3 OH258022 1.262 1.170 4.272 + 1723TIP3 H158023 1.252 1.172 4.368 + 1723TIP3 H258024 1.351 1.207 4.263 + 1723TIP3 OH258025 1.184 0.578 3.614 + 1723TIP3 H158026 1.276 0.609 3.629 + 1723TIP3 H258027 1.176 0.513 3.686 + 1724TIP3 OH258028 1.234 0.373 3.812 + 1724TIP3 H158029 1.166 0.317 3.854 + 1724TIP3 H258030 1.302 0.381 3.882 + 1724TIP3 OH258031 1.209 0.602 4.329 + 1724TIP3 H158032 1.271 0.550 4.277 + 1724TIP3 H258033 1.218 0.690 4.291 + 1724TIP3 OH258034 1.256 0.316 3.469 + 1724TIP3 H158035 1.206 0.346 3.391 + 1724TIP3 H258036 1.245 0.391 3.529 + 1724TIP3 OH258037 1.082 0.074 3.295 + 1724TIP3 H158038 1.110 0.132 3.223 + 1724TIP3 H258039 1.060 -0.009 3.248 + 1724TIP3 OH258040 1.025 0.181 3.896 + 1724TIP3 H158041 1.020 0.085 3.882 + 1724TIP3 H258042 0.990 0.191 3.986 + 1724TIP3 OH258043 -0.489 0.384 4.262 + 1724TIP3 H158044 -0.450 0.396 4.174 + 1724TIP3 H258045 -0.413 0.368 4.320 + 1724TIP3 OH258046 1.031 -0.192 3.216 + 1724TIP3 H158047 1.090 -0.242 3.275 + 1724TIP3 H258048 0.951 -0.247 3.210 + 1724TIP3 OH258049 1.010 -0.065 3.710 + 1724TIP3 H158050 1.036 -0.159 3.716 + 1724TIP3 H258051 1.091 -0.028 3.670 + 1724TIP3 OH258052 1.036 0.011 4.222 + 1724TIP3 H158053 1.131 -0.002 4.235 + 1724TIP3 H258054 0.999 -0.027 4.304 + 1724TIP3 OH258055 1.059 -0.343 3.707 + 1724TIP3 H158056 1.072 -0.376 3.797 + 1724TIP3 H258057 0.979 -0.393 3.680 + 1725TIP3 OH258058 -0.415 -0.212 4.192 + 1725TIP3 H158059 -0.389 -0.305 4.203 + 1725TIP3 H258060 -0.358 -0.171 4.259 + 1725TIP3 OH258061 -0.576 0.072 4.303 + 1725TIP3 H158062 -0.535 0.035 4.223 + 1725TIP3 H258063 -0.549 0.165 4.298 + 1725TIP3 OH258064 1.255 -0.295 3.373 + 1725TIP3 H158065 1.288 -0.376 3.329 + 1725TIP3 H258066 1.336 -0.244 3.385 + 1725TIP3 OH258067 -0.522 -0.328 3.696 + 1725TIP3 H158068 -0.616 -0.318 3.672 + 1725TIP3 H258069 -0.478 -0.268 3.633 + 1725TIP3 OH258070 0.940 1.207 3.899 + 1725TIP3 H158071 0.993 1.180 3.821 + 1725TIP3 H258072 1.008 1.233 3.962 + 1725TIP3 OH258073 -0.342 1.132 4.252 + 1725TIP3 H158074 -0.330 1.097 4.340 + 1725TIP3 H258075 -0.257 1.110 4.208 + 1725TIP3 OH258076 -0.132 1.014 4.121 + 1725TIP3 H158077 -0.138 0.920 4.143 + 1725TIP3 H258078 -0.040 1.037 4.147 + 1725TIP3 OH258079 0.129 1.066 4.214 + 1725TIP3 H158080 0.177 0.987 4.187 + 1725TIP3 H258081 0.145 1.068 4.309 + 1725TIP3 OH258082 0.469 -0.333 4.123 + 1725TIP3 H158083 0.412 -0.407 4.153 + 1725TIP3 H258084 0.540 -0.381 4.076 + 1725TIP3 OH258085 0.964 -0.457 4.147 + 1725TIP3 H158086 1.049 -0.500 4.131 + 1725TIP3 H258087 0.899 -0.524 4.126 + 1726TIP3 OH258088 1.183 -0.430 3.954 + 1726TIP3 H158089 1.258 -0.468 3.906 + 1726TIP3 H258090 1.213 -0.338 3.971 + 1726TIP3 OH258091 -0.287 -0.486 3.889 + 1726TIP3 H158092 -0.368 -0.495 3.836 + 1726TIP3 H258093 -0.243 -0.569 3.870 + 1726TIP3 OH258094 -0.397 -0.525 3.479 + 1726TIP3 H158095 -0.348 -0.456 3.430 + 1726TIP3 H258096 -0.440 -0.472 3.549 + 1726TIP3 OH258097 0.157 -0.493 3.894 + 1726TIP3 H158098 0.245 -0.460 3.869 + 1726TIP3 H258099 0.169 -0.506 3.989 + 1726TIP3 OH258100 0.687 -0.478 3.997 + 1726TIP3 H158101 0.743 -0.501 3.922 + 1726TIP3 H258102 0.674 -0.563 4.041 + 1726TIP3 OH258103 0.826 -0.483 3.618 + 1726TIP3 H158104 0.744 -0.434 3.601 + 1726TIP3 H258105 0.791 -0.574 3.629 + 1726TIP3 OH258106 -0.398 1.075 3.589 + 1726TIP3 H158107 -0.462 1.064 3.517 + 1726TIP3 H258108 -0.395 1.172 3.595 + 1726TIP3 OH258109 -0.237 -0.340 3.321 + 1726TIP3 H158110 -0.176 -0.394 3.267 + 1726TIP3 H258111 -0.177 -0.306 3.390 + 1726TIP3 OH258112 0.267 -0.319 3.586 + 1726TIP3 H158113 0.310 -0.377 3.652 + 1726TIP3 H258114 0.294 -0.233 3.621 + 1726TIP3 OH258115 0.475 1.254 3.410 + 1726TIP3 H158116 0.572 1.258 3.401 + 1726TIP3 H258117 0.454 1.196 3.335 + 1727TIP3 OH258118 1.126 1.161 3.664 + 1727TIP3 H158119 1.103 1.076 3.620 + 1727TIP3 H258120 1.125 1.221 3.588 + 1727TIP3 OH258121 -0.252 1.162 3.274 + 1727TIP3 H158122 -0.264 1.195 3.364 + 1727TIP3 H258123 -0.167 1.114 3.281 + 1727TIP3 OH258124 2.491 0.404 3.918 + 1727TIP3 H158125 2.494 0.501 3.929 + 1727TIP3 H258126 2.414 0.393 3.862 + 1727TIP3 OH258127 2.393 0.340 4.246 + 1727TIP3 H158128 2.380 0.266 4.307 + 1727TIP3 H258129 2.371 0.300 4.161 + 1727TIP3 OH258130 2.747 0.617 4.043 + 1727TIP3 H158131 2.707 0.552 4.103 + 1727TIP3 H258132 2.780 0.680 4.112 + 1727TIP3 OH258133 1.695 0.760 4.250 + 1727TIP3 H158134 1.674 0.670 4.220 + 1727TIP3 H258135 1.793 0.750 4.254 + 1727TIP3 OH258136 1.393 0.111 3.778 + 1727TIP3 H158137 1.355 0.200 3.787 + 1727TIP3 H258138 1.321 0.062 3.737 + 1727TIP3 OH258139 1.469 0.348 3.975 + 1727TIP3 H158140 1.493 0.269 4.028 + 1727TIP3 H258141 1.553 0.368 3.932 + 1727TIP3 OH258142 2.423 1.117 4.115 + 1727TIP3 H158143 2.515 1.116 4.084 + 1727TIP3 H258144 2.434 1.128 4.210 + 1727TIP3 OH258145 2.192 0.570 4.284 + 1727TIP3 H158146 2.232 0.507 4.222 + 1727TIP3 H258147 2.273 0.608 4.322 + 1728TIP3 OH258148 2.539 0.044 4.322 + 1728TIP3 H158149 2.582 -0.041 4.339 + 1728TIP3 H258150 2.545 0.052 4.225 + 1728TIP3 OH258151 1.849 -0.168 4.043 + 1728TIP3 H158152 1.868 -0.083 3.998 + 1728TIP3 H258153 1.818 -0.220 3.967 + 1728TIP3 OH258154 2.639 -0.147 3.866 + 1728TIP3 H158155 2.692 -0.187 3.939 + 1728TIP3 H258156 2.710 -0.104 3.816 + 1728TIP3 OH258157 1.543 0.095 4.102 + 1728TIP3 H158158 1.597 0.034 4.153 + 1728TIP3 H258159 1.549 0.054 4.013 + 1728TIP3 OH258160 2.061 0.239 4.066 + 1728TIP3 H158161 2.130 0.174 4.085 + 1728TIP3 H258162 2.010 0.194 3.995 + 1728TIP3 OH258163 2.498 0.702 3.778 + 1728TIP3 H158164 2.429 0.655 3.729 + 1728TIP3 H258165 2.447 0.779 3.810 + 1728TIP3 OH258166 2.814 -0.207 4.067 + 1728TIP3 H158167 2.812 -0.297 4.107 + 1728TIP3 H258168 2.866 -0.161 4.136 + 1728TIP3 OH258169 1.772 -0.077 4.297 + 1728TIP3 H158170 1.765 0.016 4.275 + 1728TIP3 H258171 1.774 -0.120 4.209 + 1728TIP3 OH258172 1.459 0.660 3.628 + 1728TIP3 H158173 1.443 0.710 3.546 + 1728TIP3 H258174 1.478 0.729 3.694 + 1728TIP3 OH258175 2.821 0.757 4.257 + 1728TIP3 H158176 2.749 0.750 4.324 + 1728TIP3 H258177 2.857 0.843 4.278 + 1729TIP3 OH258178 2.147 -0.530 4.178 + 1729TIP3 H158179 2.143 -0.627 4.182 + 1729TIP3 H258180 2.063 -0.505 4.223 + 1729TIP3 OH258181 2.653 0.992 3.978 + 1729TIP3 H158182 2.691 0.918 3.927 + 1729TIP3 H258183 2.695 1.070 3.939 + 1729TIP3 OH258184 2.791 0.774 3.813 + 1729TIP3 H158185 2.716 0.739 3.762 + 1729TIP3 H258186 2.782 0.721 3.894 + 1729TIP3 OH258187 2.349 0.351 3.626 + 1729TIP3 H158188 2.279 0.420 3.621 + 1729TIP3 H258189 2.411 0.380 3.558 + 1729TIP3 OH258190 2.390 0.177 3.342 + 1729TIP3 H158191 2.454 0.206 3.409 + 1729TIP3 H258192 2.445 0.117 3.289 + 1729TIP3 OH258193 2.712 0.357 3.750 + 1729TIP3 H158194 2.643 0.380 3.816 + 1729TIP3 H258195 2.769 0.299 3.802 + 1729TIP3 OH258196 1.855 0.432 3.947 + 1729TIP3 H158197 1.848 0.422 3.851 + 1729TIP3 H258198 1.948 0.412 3.961 + 1729TIP3 OH258199 1.969 0.735 4.169 + 1729TIP3 H158200 1.973 0.735 4.072 + 1729TIP3 H258201 2.063 0.739 4.194 + 1729TIP3 OH258202 1.890 0.315 4.274 + 1729TIP3 H158203 1.952 0.306 4.199 + 1729TIP3 H258204 1.947 0.354 4.342 + 1729TIP3 OH258205 2.612 0.297 3.493 + 1729TIP3 H158206 2.649 0.330 3.577 + 1729TIP3 H258207 2.659 0.355 3.428 + 1730TIP3 OH258208 2.371 0.976 3.856 + 1730TIP3 H158209 2.394 1.005 3.946 + 1730TIP3 H258210 2.301 1.038 3.832 + 1730TIP3 OH258211 2.950 -0.523 3.440 + 1730TIP3 H158212 2.864 -0.516 3.485 + 1730TIP3 H258213 2.986 -0.433 3.452 + 1730TIP3 OH258214 1.767 0.305 3.681 + 1730TIP3 H158215 1.755 0.382 3.623 + 1730TIP3 H258216 1.699 0.245 3.649 + 1730TIP3 OH258217 3.092 0.891 3.291 + 1730TIP3 H158218 3.105 0.982 3.321 + 1730TIP3 H258219 3.176 0.849 3.317 + 1730TIP3 OH258220 1.382 0.850 4.247 + 1730TIP3 H158221 1.479 0.846 4.243 + 1730TIP3 H258222 1.367 0.940 4.279 + 1730TIP3 OH258223 2.282 1.269 3.701 + 1730TIP3 H158224 2.313 1.255 3.611 + 1730TIP3 H258225 2.342 1.336 3.738 + 1730TIP3 OH258226 1.684 1.151 3.865 + 1730TIP3 H158227 1.706 1.100 3.945 + 1730TIP3 H258228 1.605 1.105 3.835 + 1730TIP3 OH258229 2.635 1.174 3.411 + 1730TIP3 H158230 2.692 1.105 3.373 + 1730TIP3 H258231 2.629 1.145 3.505 + 1730TIP3 OH258232 2.579 1.120 3.697 + 1730TIP3 H158233 2.487 1.140 3.718 + 1730TIP3 H258234 2.588 1.042 3.753 + 1730TIP3 OH258235 1.903 -0.440 4.292 + 1730TIP3 H158236 1.820 -0.450 4.242 + 1730TIP3 H258237 1.909 -0.344 4.306 + 1731TIP3 OH258238 2.762 0.411 3.293 + 1731TIP3 H158239 2.745 0.389 3.200 + 1731TIP3 H258240 2.856 0.433 3.292 + 1731TIP3 OH258241 2.329 -0.214 3.345 + 1731TIP3 H158242 2.278 -0.224 3.427 + 1731TIP3 H258243 2.286 -0.282 3.290 + 1731TIP3 OH258244 1.893 0.058 3.886 + 1731TIP3 H158245 1.797 0.060 3.868 + 1731TIP3 H258246 1.927 0.045 3.796 + 1731TIP3 OH258247 2.446 0.130 3.760 + 1731TIP3 H158248 2.403 0.210 3.721 + 1731TIP3 H258249 2.513 0.111 3.693 + 1731TIP3 OH258250 2.529 0.063 4.040 + 1731TIP3 H158251 2.500 0.118 3.964 + 1731TIP3 H258252 2.551 -0.020 3.992 + 1731TIP3 OH258253 1.970 -0.171 3.233 + 1731TIP3 H158254 1.936 -0.202 3.319 + 1731TIP3 H258255 1.889 -0.156 3.183 + 1731TIP3 OH258256 1.316 -0.180 3.944 + 1731TIP3 H158257 1.374 -0.183 4.022 + 1731TIP3 H258258 1.369 -0.219 3.874 + 1731TIP3 OH258259 1.472 -0.139 3.512 + 1731TIP3 H158260 1.529 -0.090 3.449 + 1731TIP3 H258261 1.404 -0.072 3.532 + 1731TIP3 OH258262 2.159 -0.172 3.984 + 1731TIP3 H158263 2.066 -0.182 4.008 + 1731TIP3 H258264 2.205 -0.201 4.065 + 1731TIP3 OH258265 1.618 -0.056 3.857 + 1731TIP3 H158266 1.541 -0.025 3.807 + 1731TIP3 H258267 1.651 -0.131 3.804 + 1732TIP3 OH258268 1.988 -0.024 3.617 + 1732TIP3 H158269 2.084 -0.010 3.626 + 1732TIP3 H258270 1.960 0.041 3.551 + 1732TIP3 OH258271 2.601 -0.309 4.283 + 1732TIP3 H158272 2.563 -0.276 4.365 + 1732TIP3 H258273 2.528 -0.305 4.220 + 1732TIP3 OH258274 1.831 0.099 3.399 + 1732TIP3 H158275 1.774 0.076 3.325 + 1732TIP3 H258276 1.911 0.129 3.353 + 1732TIP3 OH258277 2.257 0.063 4.192 + 1732TIP3 H158278 2.327 0.031 4.134 + 1732TIP3 H258279 2.261 -0.001 4.264 + 1732TIP3 OH258280 1.799 -0.280 3.786 + 1732TIP3 H158281 1.744 -0.360 3.799 + 1732TIP3 H258282 1.879 -0.317 3.746 + 1732TIP3 OH258283 2.596 -0.148 3.353 + 1732TIP3 H158284 2.498 -0.157 3.356 + 1732TIP3 H258285 2.614 -0.082 3.424 + 1732TIP3 OH258286 2.662 0.026 3.561 + 1732TIP3 H158287 2.749 0.012 3.605 + 1732TIP3 H258288 2.671 0.117 3.527 + 1732TIP3 OH258289 1.685 0.474 4.169 + 1732TIP3 H158290 1.741 0.479 4.089 + 1732TIP3 H258291 1.734 0.404 4.217 + 1732TIP3 OH258292 2.389 0.687 3.470 + 1732TIP3 H158293 2.384 0.769 3.523 + 1732TIP3 H258294 2.319 0.638 3.517 + 1732TIP3 OH258295 3.124 0.024 3.537 + 1732TIP3 H158296 3.065 0.005 3.462 + 1732TIP3 H258297 3.134 0.120 3.526 + 1733TIP3 OH258298 2.942 0.889 3.546 + 1733TIP3 H158299 2.912 0.818 3.605 + 1733TIP3 H258300 2.998 0.842 3.482 + 1733TIP3 OH258301 2.656 0.435 4.251 + 1733TIP3 H158302 2.564 0.406 4.265 + 1733TIP3 H258303 2.693 0.360 4.201 + 1733TIP3 OH258304 1.910 0.846 3.918 + 1733TIP3 H158305 1.988 0.876 3.869 + 1733TIP3 H258306 1.843 0.842 3.849 + 1733TIP3 OH258307 1.529 0.310 3.349 + 1733TIP3 H158308 1.589 0.375 3.390 + 1733TIP3 H258309 1.443 0.338 3.385 + 1733TIP3 OH258310 1.979 1.124 3.804 + 1733TIP3 H158311 1.885 1.132 3.824 + 1733TIP3 H258312 2.015 1.209 3.833 + 1733TIP3 OH258313 2.682 0.730 3.340 + 1733TIP3 H158314 2.722 0.683 3.416 + 1733TIP3 H258315 2.589 0.713 3.360 + 1733TIP3 OH258316 3.165 1.154 3.386 + 1733TIP3 H158317 3.231 1.222 3.367 + 1733TIP3 H258318 3.087 1.212 3.396 + 1733TIP3 OH258319 2.785 0.586 3.565 + 1733TIP3 H158320 2.752 0.523 3.632 + 1733TIP3 H258321 2.879 0.592 3.589 + 1733TIP3 OH258322 2.115 0.833 3.186 + 1733TIP3 H158323 2.143 0.751 3.141 + 1733TIP3 H258324 2.076 0.796 3.268 + 1733TIP3 OH258325 2.019 0.775 3.460 + 1733TIP3 H158326 2.053 0.718 3.532 + 1733TIP3 H258327 2.022 0.863 3.502 + 1734TIP3 OH258328 1.676 0.529 3.499 + 1734TIP3 H158329 1.608 0.569 3.558 + 1734TIP3 H258330 1.732 0.605 3.480 + 1734TIP3 OH258331 2.515 -0.281 3.632 + 1734TIP3 H158332 2.527 -0.222 3.556 + 1734TIP3 H258333 2.554 -0.230 3.705 + 1734TIP3 OH258334 2.304 0.970 3.534 + 1734TIP3 H158335 2.211 0.994 3.546 + 1734TIP3 H258336 2.322 0.998 3.444 + 1734TIP3 OH258337 2.256 -0.079 3.727 + 1734TIP3 H158338 2.327 -0.014 3.744 + 1734TIP3 H258339 2.223 -0.097 3.817 + 1734TIP3 OH258340 2.306 -0.378 3.818 + 1734TIP3 H158341 2.294 -0.315 3.891 + 1734TIP3 H258342 2.383 -0.340 3.773 + 1734TIP3 OH258343 2.005 1.053 3.527 + 1734TIP3 H158344 2.003 1.137 3.477 + 1734TIP3 H258345 2.000 1.084 3.619 + 1734TIP3 OH258346 1.884 -0.276 3.474 + 1734TIP3 H158347 1.886 -0.199 3.534 + 1734TIP3 H258348 1.965 -0.323 3.502 + 1734TIP3 OH258349 2.760 0.202 4.135 + 1734TIP3 H158350 2.681 0.153 4.107 + 1734TIP3 H258351 2.816 0.130 4.172 + 1734TIP3 OH258352 1.729 0.813 3.383 + 1734TIP3 H158353 1.802 0.864 3.422 + 1734TIP3 H258354 1.779 0.758 3.321 + 1734TIP3 OH258355 1.539 0.030 3.291 + 1734TIP3 H158356 1.552 0.123 3.316 + 1734TIP3 H258357 1.451 0.031 3.253 + 1735TIP3 OH258358 2.897 1.172 4.329 + 1735TIP3 H158359 2.844 1.222 4.263 + 1735TIP3 H258360 2.977 1.152 4.279 + 1735TIP3 OH258361 1.627 -0.470 4.172 + 1735TIP3 H158362 1.612 -0.466 4.075 + 1735TIP3 H258363 1.592 -0.557 4.195 + 1735TIP3 OH258364 1.516 0.879 3.799 + 1735TIP3 H158365 1.441 0.936 3.821 + 1735TIP3 H258366 1.560 0.931 3.730 + 1735TIP3 OH258367 2.333 1.004 3.241 + 1735TIP3 H158368 2.255 0.945 3.235 + 1735TIP3 H258369 2.402 0.943 3.213 + 1735TIP3 OH258370 2.798 0.992 3.249 + 1735TIP3 H158371 2.809 0.915 3.308 + 1735TIP3 H258372 2.882 0.994 3.202 + 1735TIP3 OH258373 1.877 0.575 3.229 + 1735TIP3 H158374 1.894 0.519 3.308 + 1735TIP3 H258375 1.965 0.573 3.189 + 1735TIP3 OH258376 2.405 0.713 3.192 + 1735TIP3 H158377 2.387 0.705 3.289 + 1735TIP3 H258378 2.394 0.619 3.167 + 1735TIP3 OH258379 1.972 0.394 3.434 + 1735TIP3 H158380 1.954 0.365 3.524 + 1735TIP3 H258381 2.017 0.317 3.396 + 1735TIP3 OH258382 2.082 0.182 3.288 + 1735TIP3 H158383 2.076 0.196 3.192 + 1735TIP3 H258384 2.178 0.184 3.303 + 1735TIP3 OH258385 3.034 0.441 3.220 + 1735TIP3 H158386 3.019 0.397 3.135 + 1735TIP3 H258387 3.019 0.535 3.197 + 1736TIP3 OH258388 2.056 1.312 3.395 + 1736TIP3 H158389 2.151 1.324 3.413 + 1736TIP3 H258390 2.048 1.357 3.310 + 1736TIP3 OH258391 1.449 0.752 3.348 + 1736TIP3 H158392 1.545 0.767 3.365 + 1736TIP3 H258393 1.451 0.672 3.293 + 1736TIP3 OH258394 1.344 1.272 3.826 + 1736TIP3 H158395 1.275 1.232 3.770 + 1736TIP3 H258396 1.359 1.202 3.893 + 1736TIP3 OH258397 1.391 1.070 4.017 + 1736TIP3 H158398 1.357 0.983 4.044 + 1736TIP3 H258399 1.418 1.104 4.105 + 1736TIP3 OH258400 3.161 1.208 4.269 + 1736TIP3 H158401 3.135 1.196 4.362 + 1736TIP3 H258402 3.257 1.212 4.278 + 1736TIP3 OH258403 3.076 0.576 3.611 + 1736TIP3 H158404 3.166 0.605 3.634 + 1736TIP3 H258405 3.058 0.515 3.684 + 1736TIP3 OH258406 3.126 0.366 3.815 + 1736TIP3 H158407 3.050 0.317 3.854 + 1736TIP3 H258408 3.183 0.383 3.892 + 1736TIP3 OH258409 3.094 0.606 4.336 + 1736TIP3 H158410 3.146 0.554 4.273 + 1736TIP3 H258411 3.076 0.688 4.288 + 1736TIP3 OH258412 3.147 0.320 3.467 + 1736TIP3 H158413 3.092 0.347 3.391 + 1736TIP3 H258414 3.128 0.392 3.529 + 1736TIP3 OH258415 2.968 0.075 3.294 + 1736TIP3 H158416 2.996 0.131 3.220 + 1736TIP3 H258417 2.945 -0.009 3.250 + 1737TIP3 OH258418 2.911 0.186 3.894 + 1737TIP3 H158419 2.904 0.091 3.878 + 1737TIP3 H258420 2.872 0.196 3.983 + 1737TIP3 OH258421 1.396 0.374 4.262 + 1737TIP3 H158422 1.431 0.399 4.175 + 1737TIP3 H258423 1.477 0.371 4.316 + 1737TIP3 OH258424 2.918 -0.192 3.213 + 1737TIP3 H158425 2.976 -0.241 3.275 + 1737TIP3 H258426 2.837 -0.245 3.212 + 1737TIP3 OH258427 2.897 -0.063 3.709 + 1737TIP3 H158428 2.919 -0.159 3.717 + 1737TIP3 H258429 2.980 -0.030 3.670 + 1737TIP3 OH258430 2.922 0.010 4.223 + 1737TIP3 H158431 3.016 -0.001 4.240 + 1737TIP3 H258432 2.882 -0.029 4.304 + 1737TIP3 OH258433 2.945 -0.343 3.706 + 1737TIP3 H158434 2.959 -0.377 3.796 + 1737TIP3 H258435 2.865 -0.393 3.679 + 1737TIP3 OH258436 1.467 -0.213 4.194 + 1737TIP3 H158437 1.498 -0.305 4.204 + 1737TIP3 H258438 1.528 -0.168 4.254 + 1737TIP3 OH258439 1.311 0.074 4.303 + 1737TIP3 H158440 1.353 0.037 4.224 + 1737TIP3 H258441 1.339 0.167 4.297 + 1737TIP3 OH258442 3.142 -0.292 3.370 + 1737TIP3 H158443 3.172 -0.378 3.335 + 1737TIP3 H258444 3.226 -0.246 3.385 + 1737TIP3 OH258445 1.367 -0.326 3.691 + 1737TIP3 H158446 1.271 -0.318 3.672 + 1737TIP3 H258447 1.407 -0.263 3.628 + 1738TIP3 OH258448 2.832 1.217 3.891 + 1738TIP3 H158449 2.883 1.173 3.821 + 1738TIP3 H258450 2.897 1.233 3.960 + 1738TIP3 OH258451 1.533 1.110 4.260 + 1738TIP3 H158452 1.567 1.108 4.351 + 1738TIP3 H258453 1.615 1.085 4.212 + 1738TIP3 OH258454 1.751 1.023 4.124 + 1738TIP3 H158455 1.746 0.926 4.132 + 1738TIP3 H258456 1.846 1.037 4.143 + 1738TIP3 OH258457 2.018 1.074 4.213 + 1738TIP3 H158458 2.058 0.996 4.174 + 1738TIP3 H258459 2.035 1.060 4.307 + 1738TIP3 OH258460 2.357 -0.332 4.126 + 1738TIP3 H158461 2.297 -0.405 4.153 + 1738TIP3 H258462 2.425 -0.381 4.076 + 1738TIP3 OH258463 2.851 -0.459 4.153 + 1738TIP3 H158464 2.935 -0.501 4.128 + 1738TIP3 H258465 2.783 -0.520 4.122 + 1738TIP3 OH258466 3.065 -0.427 3.953 + 1738TIP3 H158467 3.142 -0.471 3.912 + 1738TIP3 H258468 3.098 -0.338 3.971 + 1738TIP3 OH258469 1.594 -0.471 3.890 + 1738TIP3 H158470 1.509 -0.484 3.843 + 1738TIP3 H258471 1.638 -0.556 3.873 + 1738TIP3 OH258472 1.476 -0.521 3.477 + 1738TIP3 H158473 1.527 -0.455 3.426 + 1738TIP3 H258474 1.436 -0.466 3.547 + 1738TIP3 OH258475 2.046 -0.495 3.891 + 1738TIP3 H158476 2.133 -0.458 3.871 + 1738TIP3 H258477 2.050 -0.504 3.987 + 1739TIP3 OH258478 2.577 -0.478 3.999 + 1739TIP3 H158479 2.627 -0.502 3.920 + 1739TIP3 H258480 2.559 -0.564 4.040 + 1739TIP3 OH258481 2.713 -0.484 3.615 + 1739TIP3 H158482 2.632 -0.431 3.606 + 1739TIP3 H258483 2.676 -0.573 3.629 + 1739TIP3 OH258484 1.494 1.075 3.594 + 1739TIP3 H158485 1.430 1.063 3.521 + 1739TIP3 H258486 1.494 1.171 3.601 + 1739TIP3 OH258487 1.648 -0.339 3.321 + 1739TIP3 H158488 1.709 -0.394 3.270 + 1739TIP3 H258489 1.707 -0.305 3.391 + 1739TIP3 OH258490 2.157 -0.322 3.583 + 1739TIP3 H158491 2.195 -0.375 3.654 + 1739TIP3 H258492 2.174 -0.233 3.619 + 1739TIP3 OH258493 2.365 1.267 3.397 + 1739TIP3 H158494 2.462 1.259 3.402 + 1739TIP3 H258495 2.343 1.190 3.342 + 1739TIP3 OH258496 3.020 1.158 3.660 + 1739TIP3 H158497 2.989 1.076 3.618 + 1739TIP3 H258498 2.999 1.224 3.592 + 1739TIP3 OH258499 1.639 1.171 3.273 + 1739TIP3 H158500 1.615 1.197 3.363 + 1739TIP3 H258501 1.715 1.112 3.288 + 1739TIP3 OH258502 4.215 0.341 4.222 + 1739TIP3 H158503 4.265 0.302 4.297 + 1739TIP3 H258504 4.235 0.280 4.150 + 1739TIP3 OH258505 3.280 0.123 3.779 + 1739TIP3 H158506 3.228 0.205 3.783 + 1739TIP3 H258507 3.214 0.059 3.749 + 1740TIP3 OH258508 3.372 0.358 3.989 + 1740TIP3 H158509 3.378 0.269 4.029 + 1740TIP3 H258510 3.436 0.350 3.917 + 1740TIP3 OH258511 4.052 0.564 4.251 + 1740TIP3 H158512 4.103 0.489 4.214 + 1740TIP3 H258513 4.126 0.602 4.304 + 1740TIP3 OH258514 3.736 -0.168 4.042 + 1740TIP3 H158515 3.753 -0.085 3.994 + 1740TIP3 H258516 3.706 -0.226 3.969 + 1740TIP3 OH258517 3.438 0.101 4.097 + 1740TIP3 H158518 3.473 0.035 4.157 + 1740TIP3 H258519 3.434 0.051 4.014 + 1740TIP3 OH258520 3.938 0.239 4.057 + 1740TIP3 H158521 4.016 0.185 4.082 + 1740TIP3 H258522 3.895 0.178 3.994 + 1740TIP3 OH258523 3.666 -0.077 4.300 + 1740TIP3 H158524 3.642 0.014 4.279 + 1740TIP3 H258525 3.657 -0.123 4.215 + 1740TIP3 OH258526 3.353 0.660 3.627 + 1740TIP3 H158527 3.324 0.708 3.547 + 1740TIP3 H258528 3.364 0.731 3.693 + 1740TIP3 OH258529 4.043 -0.533 4.187 + 1740TIP3 H158530 4.027 -0.629 4.186 + 1740TIP3 H258531 3.957 -0.500 4.218 + 1740TIP3 OH258532 4.268 0.347 3.634 + 1740TIP3 H158533 4.200 0.412 3.610 + 1740TIP3 H258534 4.332 0.359 3.564 + 1740TIP3 OH258535 4.291 0.192 3.349 + 1740TIP3 H158536 4.365 0.183 3.410 + 1740TIP3 H258537 4.292 0.110 3.300 + 1741TIP3 OH258538 3.763 0.441 3.927 + 1741TIP3 H158539 3.720 0.396 3.851 + 1741TIP3 H258540 3.813 0.367 3.967 + 1741TIP3 OH258541 3.784 0.326 4.274 + 1741TIP3 H158542 3.849 0.300 4.206 + 1741TIP3 H258543 3.839 0.335 4.353 + 1741TIP3 OH258544 4.242 0.958 3.850 + 1741TIP3 H158545 4.299 1.005 3.914 + 1741TIP3 H258546 4.202 1.031 3.803 + 1741TIP3 OH258547 3.648 0.315 3.684 + 1741TIP3 H158548 3.625 0.384 3.620 + 1741TIP3 H258549 3.589 0.242 3.657 + 1741TIP3 OH258550 3.265 0.861 4.225 + 1741TIP3 H158551 3.355 0.850 4.256 + 1741TIP3 H258552 3.230 0.926 4.287 + 1741TIP3 OH258553 4.184 1.233 3.698 + 1741TIP3 H158554 4.205 1.237 3.604 + 1741TIP3 H258555 4.206 1.321 3.731 + 1741TIP3 OH258556 3.575 1.146 3.864 + 1741TIP3 H158557 3.584 1.099 3.949 + 1741TIP3 H258558 3.490 1.110 3.833 + 1741TIP3 OH258559 3.791 -0.437 4.292 + 1741TIP3 H158560 3.710 -0.457 4.243 + 1741TIP3 H258561 3.784 -0.342 4.308 + 1741TIP3 OH258562 4.228 -0.205 3.350 + 1741TIP3 H158563 4.173 -0.229 3.427 + 1741TIP3 H258564 4.202 -0.275 3.289 + 1741TIP3 OH258565 3.776 0.070 3.882 + 1741TIP3 H158566 3.681 0.055 3.868 + 1741TIP3 H258567 3.811 0.043 3.795 + 1742TIP3 OH258568 4.276 0.116 3.838 + 1742TIP3 H158569 4.273 0.207 3.805 + 1742TIP3 H258570 4.369 0.101 3.860 + 1742TIP3 OH258571 3.859 -0.155 3.237 + 1742TIP3 H158572 3.825 -0.198 3.318 + 1742TIP3 H258573 3.782 -0.158 3.178 + 1742TIP3 OH258574 3.214 -0.162 3.940 + 1742TIP3 H158575 3.260 -0.187 4.021 + 1742TIP3 H258576 3.250 -0.222 3.872 + 1742TIP3 OH258577 3.359 -0.138 3.511 + 1742TIP3 H158578 3.414 -0.088 3.447 + 1742TIP3 H258579 3.289 -0.074 3.532 + 1742TIP3 OH258580 4.048 -0.182 3.984 + 1742TIP3 H158581 3.954 -0.198 4.003 + 1742TIP3 H258582 4.087 -0.198 4.072 + 1742TIP3 OH258583 3.515 -0.050 3.848 + 1742TIP3 H158584 3.427 -0.032 3.811 + 1742TIP3 H258585 3.539 -0.135 3.806 + 1742TIP3 OH258586 3.873 -0.020 3.622 + 1742TIP3 H158587 3.970 -0.012 3.626 + 1742TIP3 H258588 3.847 0.039 3.550 + 1742TIP3 OH258589 3.721 0.110 3.398 + 1742TIP3 H158590 3.659 0.074 3.333 + 1742TIP3 H258591 3.803 0.115 3.346 + 1742TIP3 OH258592 4.128 0.059 4.153 + 1742TIP3 H158593 4.188 0.013 4.092 + 1742TIP3 H258594 4.152 0.018 4.238 + 1742TIP3 OH258595 3.676 -0.291 3.784 + 1742TIP3 H158596 3.625 -0.371 3.804 + 1742TIP3 H258597 3.760 -0.329 3.756 + 1743TIP3 OH258598 4.067 0.553 3.584 + 1743TIP3 H158599 3.994 0.499 3.545 + 1743TIP3 H258600 4.053 0.543 3.679 + 1743TIP3 OH258601 3.583 0.507 4.172 + 1743TIP3 H158602 3.610 0.483 4.082 + 1743TIP3 H258603 3.600 0.425 4.220 + 1743TIP3 OH258604 4.287 0.690 3.482 + 1743TIP3 H158605 4.260 0.779 3.512 + 1743TIP3 H258606 4.211 0.637 3.513 + 1743TIP3 OH258607 3.811 0.831 3.930 + 1743TIP3 H158608 3.860 0.909 3.895 + 1743TIP3 H258609 3.728 0.840 3.880 + 1743TIP3 OH258610 3.414 0.310 3.349 + 1743TIP3 H158611 3.471 0.377 3.391 + 1743TIP3 H258612 3.326 0.333 3.388 + 1743TIP3 OH258613 3.989 0.604 3.907 + 1743TIP3 H158614 3.970 0.685 3.857 + 1743TIP3 H258615 3.914 0.545 3.885 + 1743TIP3 OH258616 3.859 1.117 3.813 + 1743TIP3 H158617 3.764 1.136 3.820 + 1743TIP3 H258618 3.897 1.204 3.837 + 1743TIP3 OH258619 3.994 0.838 3.194 + 1743TIP3 H158620 4.029 0.762 3.144 + 1743TIP3 H258621 3.955 0.793 3.271 + 1743TIP3 OH258622 3.882 0.781 3.472 + 1743TIP3 H158623 3.941 0.730 3.530 + 1743TIP3 H258624 3.900 0.874 3.499 + 1743TIP3 OH258625 3.569 0.531 3.506 + 1743TIP3 H158626 3.494 0.568 3.557 + 1743TIP3 H258627 3.612 0.612 3.475 + 1744TIP3 OH258628 4.166 0.946 3.522 + 1744TIP3 H158629 4.088 1.000 3.543 + 1744TIP3 H258630 4.211 1.002 3.458 + 1744TIP3 OH258631 4.138 -0.085 3.727 + 1744TIP3 H158632 4.200 -0.018 3.763 + 1744TIP3 H258633 4.099 -0.114 3.812 + 1744TIP3 OH258634 4.199 -0.384 3.850 + 1744TIP3 H158635 4.164 -0.305 3.896 + 1744TIP3 H258636 4.270 -0.347 3.795 + 1744TIP3 OH258637 3.895 1.054 3.528 + 1744TIP3 H158638 3.891 1.135 3.472 + 1744TIP3 H258639 3.881 1.091 3.617 + 1744TIP3 OH258640 3.769 -0.272 3.468 + 1744TIP3 H158641 3.770 -0.205 3.538 + 1744TIP3 H258642 3.836 -0.336 3.498 + 1744TIP3 OH258643 3.611 0.811 3.381 + 1744TIP3 H158644 3.684 0.860 3.421 + 1744TIP3 H258645 3.660 0.760 3.314 + 1744TIP3 OH258646 3.428 0.033 3.288 + 1744TIP3 H158647 3.434 0.127 3.315 + 1744TIP3 H258648 3.336 0.027 3.258 + 1744TIP3 OH258649 3.503 -0.467 4.165 + 1744TIP3 H158650 3.503 -0.478 4.068 + 1744TIP3 H258651 3.482 -0.557 4.194 + 1744TIP3 OH258652 3.409 0.883 3.799 + 1744TIP3 H158653 3.330 0.930 3.829 + 1744TIP3 H258654 3.438 0.938 3.725 + 1744TIP3 OH258655 4.231 1.003 3.225 + 1744TIP3 H158656 4.148 0.951 3.226 + 1744TIP3 H258657 4.294 0.930 3.212 + 1745TIP3 OH258658 3.763 0.580 3.227 + 1745TIP3 H158659 3.777 0.519 3.301 + 1745TIP3 H258660 3.849 0.574 3.181 + 1745TIP3 OH258661 4.260 0.711 3.183 + 1745TIP3 H158662 4.279 0.721 3.278 + 1745TIP3 H258663 4.245 0.615 3.177 + 1745TIP3 OH258664 3.875 0.384 3.464 + 1745TIP3 H158665 3.807 0.334 3.513 + 1745TIP3 H258666 3.903 0.316 3.399 + 1745TIP3 OH258667 3.980 0.190 3.290 + 1745TIP3 H158668 3.969 0.189 3.194 + 1745TIP3 H258669 4.076 0.197 3.299 + 1745TIP3 OH258670 3.957 1.307 3.398 + 1745TIP3 H158671 4.053 1.316 3.405 + 1745TIP3 H258672 3.940 1.357 3.317 + 1745TIP3 OH258673 3.333 0.752 3.349 + 1745TIP3 H158674 3.429 0.769 3.364 + 1745TIP3 H258675 3.336 0.672 3.293 + 1745TIP3 OH258676 3.239 1.268 3.820 + 1745TIP3 H158677 3.164 1.232 3.767 + 1745TIP3 H258678 3.242 1.203 3.893 + 1745TIP3 OH258679 3.277 1.069 4.019 + 1745TIP3 H158680 3.244 0.983 4.049 + 1745TIP3 H258681 3.294 1.109 4.106 + 1745TIP3 OH258682 3.279 0.375 4.260 + 1745TIP3 H158683 3.319 0.400 4.175 + 1745TIP3 H258684 3.355 0.370 4.320 + 1745TIP3 OH258685 3.355 -0.211 4.192 + 1745TIP3 H158686 3.378 -0.305 4.199 + 1745TIP3 H258687 3.414 -0.174 4.258 + 1746TIP3 OH258688 3.197 0.072 4.304 + 1746TIP3 H158689 3.236 0.033 4.224 + 1746TIP3 H258690 3.223 0.166 4.295 + 1746TIP3 OH258691 3.252 -0.315 3.700 + 1746TIP3 H158692 3.158 -0.320 3.674 + 1746TIP3 H258693 3.292 -0.262 3.628 + 1746TIP3 OH258694 3.417 1.113 4.266 + 1746TIP3 H158695 3.452 1.114 4.357 + 1746TIP3 H258696 3.500 1.092 4.218 + 1746TIP3 OH258697 3.635 1.014 4.128 + 1746TIP3 H158698 3.629 0.919 4.141 + 1746TIP3 H258699 3.728 1.034 4.153 + 1746TIP3 OH258700 3.902 1.063 4.209 + 1746TIP3 H158701 3.951 0.980 4.196 + 1746TIP3 H258702 3.911 1.073 4.305 + 1746TIP3 OH258703 4.268 -0.362 4.132 + 1746TIP3 H158704 4.192 -0.417 4.161 + 1746TIP3 H258705 4.294 -0.409 4.052 + 1746TIP3 OH258706 3.503 -0.512 3.883 + 1746TIP3 H158707 3.415 -0.527 3.843 + 1746TIP3 H258708 3.546 -0.597 3.868 + 1746TIP3 OH258709 3.348 -0.516 3.469 + 1746TIP3 H158710 3.412 -0.456 3.428 + 1746TIP3 H258711 3.325 -0.470 3.551 + 1746TIP3 OH258712 3.930 -0.463 3.887 + 1746TIP3 H158713 4.026 -0.470 3.876 + 1746TIP3 H258714 3.913 -0.530 3.953 + 1746TIP3 OH258715 3.383 1.074 3.592 + 1746TIP3 H158716 3.316 1.062 3.523 + 1746TIP3 H258717 3.376 1.170 3.605 + 1747TIP3 OH258718 3.535 -0.333 3.317 + 1747TIP3 H158719 3.591 -0.398 3.271 + 1747TIP3 H258720 3.595 -0.305 3.389 + 1747TIP3 OH258721 4.084 -0.319 3.576 + 1747TIP3 H158722 4.058 -0.389 3.638 + 1747TIP3 H258723 4.053 -0.239 3.621 + 1747TIP3 OH258724 4.263 1.239 3.403 + 1747TIP3 H158725 4.351 1.277 3.385 + 1747TIP3 H258726 4.249 1.180 3.326 + 1747TIP3 OH258727 3.525 1.172 3.272 + 1747TIP3 H158728 3.496 1.196 3.361 + 1747TIP3 H258729 3.600 1.113 3.289 + 1747TIP3 OH258730 -3.173 2.287 3.928 + 1747TIP3 H158731 -3.161 2.384 3.931 + 1747TIP3 H258732 -3.236 2.278 3.856 + 1747TIP3 OH258733 -3.272 2.227 4.247 + 1747TIP3 H158734 -3.276 2.150 4.306 + 1747TIP3 H258735 -3.279 2.188 4.159 + 1747TIP3 OH258736 -2.918 2.504 4.039 + 1747TIP3 H158737 -2.954 2.436 4.097 + 1747TIP3 H258738 -2.880 2.563 4.108 + 1747TIP3 OH258739 -3.953 2.652 4.247 + 1747TIP3 H158740 -3.988 2.565 4.225 + 1747TIP3 H258741 -3.857 2.631 4.249 + 1747TIP3 OH258742 -4.223 2.027 3.647 + 1747TIP3 H158743 -4.239 2.106 3.702 + 1747TIP3 H258744 -4.306 1.980 3.661 + 1747TIP3 OH258745 -4.194 2.207 3.932 + 1747TIP3 H158746 -4.194 2.180 4.025 + 1747TIP3 H258747 -4.120 2.270 3.932 + 1748TIP3 OH258748 -3.208 3.044 4.112 + 1748TIP3 H158749 -3.146 2.975 4.084 + 1748TIP3 H258750 -3.236 3.014 4.200 + 1748TIP3 OH258751 -3.467 2.454 4.280 + 1748TIP3 H158752 -3.422 2.389 4.223 + 1748TIP3 H258753 -3.386 2.493 4.321 + 1748TIP3 OH258754 -3.121 1.928 4.323 + 1748TIP3 H158755 -3.074 1.844 4.339 + 1748TIP3 H258756 -3.110 1.940 4.227 + 1748TIP3 OH258757 -3.808 1.717 4.042 + 1748TIP3 H158758 -3.789 1.802 3.997 + 1748TIP3 H258759 -3.841 1.665 3.966 + 1748TIP3 OH258760 -3.018 1.737 3.872 + 1748TIP3 H158761 -2.963 1.693 3.940 + 1748TIP3 H258762 -2.949 1.779 3.817 + 1748TIP3 OH258763 -4.122 1.980 4.109 + 1748TIP3 H158764 -4.073 1.922 4.168 + 1748TIP3 H258765 -4.107 1.937 4.023 + 1748TIP3 OH258766 -3.602 2.126 4.055 + 1748TIP3 H158767 -3.526 2.071 4.083 + 1748TIP3 H258768 -3.647 2.066 3.992 + 1748TIP3 OH258769 -3.174 2.573 3.794 + 1748TIP3 H158770 -3.201 2.554 3.704 + 1748TIP3 H258771 -3.215 2.659 3.811 + 1748TIP3 OH258772 -2.838 1.658 4.073 + 1748TIP3 H158773 -2.856 1.591 4.141 + 1748TIP3 H258774 -2.784 1.719 4.126 + 1748TIP3 OH258775 -3.877 1.810 4.297 + 1748TIP3 H158776 -3.898 1.902 4.279 + 1748TIP3 H258777 -3.886 1.766 4.210 + 1749TIP3 OH258778 -4.183 2.534 3.630 + 1749TIP3 H158779 -4.263 2.556 3.579 + 1749TIP3 H258780 -4.187 2.599 3.703 + 1749TIP3 OH258781 -2.841 2.635 4.259 + 1749TIP3 H158782 -2.904 2.624 4.332 + 1749TIP3 H258783 -2.772 2.689 4.300 + 1749TIP3 OH258784 -3.510 1.355 4.178 + 1749TIP3 H158785 -3.515 1.258 4.182 + 1749TIP3 H258786 -3.593 1.380 4.222 + 1749TIP3 OH258787 -3.019 2.884 3.965 + 1749TIP3 H158788 -2.973 2.804 3.934 + 1749TIP3 H258789 -2.952 2.953 3.945 + 1749TIP3 OH258790 -2.878 2.673 3.822 + 1749TIP3 H158791 -2.922 2.621 3.754 + 1749TIP3 H258792 -2.880 2.609 3.897 + 1749TIP3 OH258793 -3.297 2.241 3.641 + 1749TIP3 H158794 -3.361 2.304 3.602 + 1749TIP3 H258795 -3.222 2.247 3.580 + 1749TIP3 OH258796 -3.267 2.062 3.343 + 1749TIP3 H158797 -3.202 2.093 3.409 + 1749TIP3 H258798 -3.211 2.005 3.289 + 1749TIP3 OH258799 -2.951 2.243 3.748 + 1749TIP3 H158800 -3.010 2.263 3.824 + 1749TIP3 H258801 -2.882 2.190 3.793 + 1749TIP3 OH258802 -3.777 2.325 3.922 + 1749TIP3 H158803 -3.817 2.278 3.847 + 1749TIP3 H258804 -3.722 2.256 3.963 + 1749TIP3 OH258805 -3.684 2.631 4.159 + 1749TIP3 H158806 -3.659 2.599 4.071 + 1749TIP3 H258807 -3.599 2.635 4.205 + 1750TIP3 OH258808 -3.768 2.195 4.270 + 1750TIP3 H158809 -3.698 2.191 4.202 + 1750TIP3 H258810 -3.724 2.241 4.343 + 1750TIP3 OH258811 -3.053 2.196 3.492 + 1750TIP3 H158812 -3.003 2.215 3.575 + 1750TIP3 H258813 -2.999 2.245 3.426 + 1750TIP3 OH258814 -3.303 2.848 3.851 + 1750TIP3 H158815 -3.256 2.878 3.930 + 1750TIP3 H258816 -3.353 2.926 3.825 + 1750TIP3 OH258817 -2.707 1.358 3.443 + 1750TIP3 H158818 -2.790 1.372 3.490 + 1750TIP3 H258819 -2.669 1.447 3.442 + 1750TIP3 OH258820 -3.889 2.191 3.674 + 1750TIP3 H158821 -3.916 2.270 3.625 + 1750TIP3 H258822 -3.963 2.131 3.656 + 1750TIP3 OH258823 -2.566 2.776 3.293 + 1750TIP3 H158824 -2.550 2.868 3.322 + 1750TIP3 H258825 -2.481 2.734 3.315 + 1750TIP3 OH258826 -4.292 2.750 4.216 + 1750TIP3 H158827 -4.208 2.711 4.243 + 1750TIP3 H258828 -4.305 2.811 4.289 + 1750TIP3 OH258829 -3.347 3.118 3.698 + 1750TIP3 H158830 -3.348 3.133 3.602 + 1750TIP3 H258831 -3.347 3.209 3.734 + 1750TIP3 OH258832 -3.977 3.029 3.861 + 1750TIP3 H158833 -3.950 2.991 3.948 + 1750TIP3 H258834 -4.058 2.979 3.846 + 1750TIP3 OH258835 -3.021 3.059 3.415 + 1750TIP3 H158836 -2.962 2.994 3.373 + 1750TIP3 H258837 -3.025 3.025 3.507 + 1751TIP3 OH258838 -3.079 3.004 3.697 + 1751TIP3 H158839 -3.174 3.020 3.714 + 1751TIP3 H258840 -3.062 2.932 3.760 + 1751TIP3 OH258841 -3.753 1.444 4.291 + 1751TIP3 H158842 -3.837 1.430 4.242 + 1751TIP3 H258843 -3.752 1.541 4.305 + 1751TIP3 OH258844 -2.896 2.303 3.291 + 1751TIP3 H158845 -2.907 2.274 3.199 + 1751TIP3 H258846 -2.799 2.313 3.297 + 1751TIP3 OH258847 -3.339 1.680 3.337 + 1751TIP3 H158848 -3.377 1.664 3.424 + 1751TIP3 H258849 -3.369 1.602 3.288 + 1751TIP3 OH258850 -3.767 1.949 3.884 + 1751TIP3 H158851 -3.863 1.945 3.866 + 1751TIP3 H258852 -3.732 1.930 3.795 + 1751TIP3 OH258853 -3.209 2.006 3.763 + 1751TIP3 H158854 -3.249 2.088 3.727 + 1751TIP3 H258855 -3.137 1.991 3.700 + 1751TIP3 OH258856 -3.129 1.947 4.043 + 1751TIP3 H158857 -3.154 2.003 3.968 + 1751TIP3 H258858 -3.105 1.866 3.994 + 1751TIP3 OH258859 -3.699 1.715 3.229 + 1751TIP3 H158860 -3.711 1.683 3.321 + 1751TIP3 H258861 -3.791 1.719 3.200 + 1751TIP3 OH258862 -4.320 1.718 3.938 + 1751TIP3 H158863 -4.297 1.701 4.031 + 1751TIP3 H258864 -4.277 1.645 3.894 + 1751TIP3 OH258865 -4.207 1.755 3.523 + 1751TIP3 H158866 -4.146 1.790 3.457 + 1751TIP3 H258867 -4.288 1.804 3.505 + 1752TIP3 OH258868 -3.499 1.713 3.984 + 1752TIP3 H158869 -3.591 1.701 4.013 + 1752TIP3 H258870 -3.450 1.686 4.063 + 1752TIP3 OH258871 -4.040 1.836 3.846 + 1752TIP3 H158872 -4.118 1.847 3.791 + 1752TIP3 H258873 -4.003 1.752 3.813 + 1752TIP3 OH258874 -3.672 1.862 3.616 + 1752TIP3 H158875 -3.575 1.868 3.630 + 1752TIP3 H258876 -3.691 1.932 3.552 + 1752TIP3 OH258877 -3.055 1.576 4.281 + 1752TIP3 H158878 -3.092 1.609 4.364 + 1752TIP3 H258879 -3.129 1.582 4.219 + 1752TIP3 OH258880 -3.829 1.993 3.391 + 1752TIP3 H158881 -3.883 1.953 3.322 + 1752TIP3 H258882 -3.744 2.009 3.345 + 1752TIP3 OH258883 -3.402 1.949 4.190 + 1752TIP3 H158884 -3.328 1.920 4.134 + 1752TIP3 H258885 -3.396 1.887 4.264 + 1752TIP3 OH258886 -3.873 1.601 3.789 + 1752TIP3 H158887 -3.915 1.514 3.800 + 1752TIP3 H258888 -3.787 1.577 3.750 + 1752TIP3 OH258889 -3.478 2.448 3.582 + 1752TIP3 H158890 -3.555 2.398 3.548 + 1752TIP3 H258891 -3.496 2.452 3.679 + 1752TIP3 OH258892 -3.063 1.729 3.356 + 1752TIP3 H158893 -3.161 1.732 3.355 + 1752TIP3 H258894 -3.039 1.801 3.418 + 1752TIP3 OH258895 -2.999 1.916 3.557 + 1752TIP3 H158896 -2.914 1.897 3.601 + 1752TIP3 H258897 -2.981 2.002 3.517 + 1753TIP3 OH258898 -3.972 2.338 4.150 + 1753TIP3 H158899 -3.904 2.367 4.087 + 1753TIP3 H258900 -3.918 2.283 4.210 + 1753TIP3 OH258901 -3.239 2.584 3.471 + 1753TIP3 H158902 -3.264 2.670 3.512 + 1753TIP3 H258903 -3.313 2.528 3.502 + 1753TIP3 OH258904 -2.718 2.772 3.544 + 1753TIP3 H158905 -2.740 2.697 3.602 + 1753TIP3 H258906 -2.657 2.732 3.482 + 1753TIP3 OH258907 -3.003 2.323 4.248 + 1753TIP3 H158908 -3.092 2.291 4.268 + 1753TIP3 H258909 -2.964 2.247 4.201 + 1753TIP3 OH258910 -3.725 2.713 3.871 + 1753TIP3 H158911 -3.686 2.801 3.876 + 1753TIP3 H258912 -3.820 2.734 3.869 + 1753TIP3 OH258913 -4.151 2.211 3.360 + 1753TIP3 H158914 -4.080 2.267 3.398 + 1753TIP3 H258915 -4.228 2.268 3.376 + 1753TIP3 OH258916 -3.544 2.485 3.858 + 1753TIP3 H158917 -3.577 2.576 3.861 + 1753TIP3 H258918 -3.621 2.435 3.892 + 1753TIP3 OH258919 -3.681 3.007 3.809 + 1753TIP3 H158920 -3.776 3.019 3.821 + 1753TIP3 H258921 -3.647 3.094 3.839 + 1753TIP3 OH258922 -2.971 2.617 3.337 + 1753TIP3 H158923 -2.925 2.571 3.410 + 1753TIP3 H258924 -3.063 2.600 3.365 + 1753TIP3 OH258925 -2.495 3.041 3.389 + 1753TIP3 H158926 -2.425 3.106 3.369 + 1753TIP3 H258927 -2.572 3.102 3.391 + 1754TIP3 OH258928 -2.870 2.479 3.575 + 1754TIP3 H158929 -2.898 2.405 3.632 + 1754TIP3 H258930 -2.773 2.473 3.582 + 1754TIP3 OH258931 -3.545 2.718 3.191 + 1754TIP3 H158932 -3.513 2.638 3.147 + 1754TIP3 H258933 -3.586 2.681 3.271 + 1754TIP3 OH258934 -3.660 2.672 3.463 + 1754TIP3 H158935 -3.612 2.620 3.529 + 1754TIP3 H258936 -3.648 2.763 3.497 + 1754TIP3 OH258937 -3.986 2.413 3.499 + 1754TIP3 H158938 -4.056 2.454 3.556 + 1754TIP3 H258939 -3.937 2.494 3.477 + 1754TIP3 OH258940 -3.148 1.610 3.630 + 1754TIP3 H158941 -3.121 1.664 3.554 + 1754TIP3 H258942 -3.101 1.655 3.703 + 1754TIP3 OH258943 -3.367 2.832 3.526 + 1754TIP3 H158944 -3.447 2.883 3.549 + 1754TIP3 H258945 -3.329 2.885 3.456 + 1754TIP3 OH258946 -3.410 1.809 3.726 + 1754TIP3 H158947 -3.331 1.865 3.740 + 1754TIP3 H258948 -3.435 1.788 3.818 + 1754TIP3 OH258949 -3.350 1.508 3.817 + 1754TIP3 H158950 -3.361 1.569 3.892 + 1754TIP3 H258951 -3.272 1.547 3.773 + 1754TIP3 OH258952 -3.647 2.942 3.527 + 1754TIP3 H158953 -3.652 3.025 3.475 + 1754TIP3 H258954 -3.659 2.975 3.618 + 1754TIP3 OH258955 -3.771 1.612 3.477 + 1754TIP3 H158956 -3.765 1.689 3.537 + 1754TIP3 H258957 -3.692 1.561 3.506 + 1755TIP3 OH258958 -2.898 2.085 4.147 + 1755TIP3 H158959 -2.971 2.039 4.104 + 1755TIP3 H258960 -2.839 2.010 4.173 + 1755TIP3 OH258961 -3.930 2.700 3.381 + 1755TIP3 H158962 -3.855 2.743 3.424 + 1755TIP3 H258963 -3.884 2.644 3.318 + 1755TIP3 OH258964 -4.102 1.917 3.277 + 1755TIP3 H158965 -4.101 2.005 3.318 + 1755TIP3 H258966 -4.194 1.899 3.262 + 1755TIP3 OH258967 -2.764 3.066 4.315 + 1755TIP3 H158968 -2.828 3.049 4.246 + 1755TIP3 H258969 -2.682 3.026 4.284 + 1755TIP3 OH258970 -4.023 1.402 4.168 + 1755TIP3 H158971 -4.059 1.408 4.077 + 1755TIP3 H258972 -4.073 1.327 4.205 + 1755TIP3 OH258973 -4.139 2.770 3.795 + 1755TIP3 H158974 -4.227 2.808 3.804 + 1755TIP3 H258975 -4.103 2.818 3.719 + 1755TIP3 OH258976 -3.323 2.892 3.240 + 1755TIP3 H158977 -3.399 2.830 3.236 + 1755TIP3 H258978 -3.252 2.834 3.208 + 1755TIP3 OH258979 -2.860 2.880 3.251 + 1755TIP3 H158980 -2.846 2.802 3.308 + 1755TIP3 H258981 -2.777 2.883 3.201 + 1755TIP3 OH258982 -3.781 2.461 3.227 + 1755TIP3 H158983 -3.762 2.406 3.305 + 1755TIP3 H258984 -3.695 2.461 3.182 + 1755TIP3 OH258985 -3.257 2.597 3.187 + 1755TIP3 H158986 -3.259 2.593 3.285 + 1755TIP3 H258987 -3.262 2.501 3.167 + 1756TIP3 OH258988 -3.674 2.273 3.459 + 1756TIP3 H158989 -3.734 2.224 3.517 + 1756TIP3 H258990 -3.643 2.203 3.398 + 1756TIP3 OH258991 -3.576 2.070 3.283 + 1756TIP3 H158992 -3.576 2.085 3.187 + 1756TIP3 H258993 -3.480 2.068 3.303 + 1756TIP3 OH258994 -2.616 2.327 3.219 + 1756TIP3 H158995 -2.631 2.281 3.135 + 1756TIP3 H258996 -2.633 2.420 3.194 + 1756TIP3 OH258997 -3.599 3.196 3.396 + 1756TIP3 H158998 -3.504 3.210 3.409 + 1756TIP3 H258999 -3.612 3.243 3.313 + 1756TIP3 OH259000 -4.197 2.689 3.305 + 1756TIP3 H159001 -4.120 2.680 3.365 + 1756TIP3 H259002 -4.220 2.598 3.284 + 1756TIP3 OH259003 -4.275 2.964 4.017 + 1756TIP3 H159004 -4.275 2.874 4.056 + 1756TIP3 H259005 -4.244 3.011 4.096 + 1756TIP3 OH259006 -2.488 3.102 4.272 + 1756TIP3 H159007 -2.512 3.087 4.365 + 1756TIP3 H259008 -2.392 3.095 4.277 + 1756TIP3 OH259009 -2.586 2.468 3.615 + 1756TIP3 H159010 -2.494 2.490 3.638 + 1756TIP3 H259011 -2.600 2.395 3.678 + 1756TIP3 OH259012 -2.543 2.278 3.825 + 1756TIP3 H159013 -2.587 2.192 3.829 + 1756TIP3 H259014 -2.464 2.262 3.881 + 1756TIP3 OH259015 -2.564 2.492 4.331 + 1756TIP3 H159016 -2.508 2.437 4.276 + 1756TIP3 H259017 -2.561 2.577 4.287 + 1757TIP3 OH259018 -2.563 2.193 3.469 + 1757TIP3 H159019 -2.568 2.243 3.386 + 1757TIP3 H259020 -2.516 2.249 3.531 + 1757TIP3 OH259021 -2.714 1.961 3.290 + 1757TIP3 H159022 -2.643 2.012 3.251 + 1757TIP3 H259023 -2.693 1.870 3.266 + 1757TIP3 OH259024 -2.774 2.070 3.886 + 1757TIP3 H159025 -2.753 1.976 3.875 + 1757TIP3 H259026 -2.785 2.080 3.982 + 1757TIP3 OH259027 -4.217 2.352 4.317 + 1757TIP3 H159028 -4.267 2.326 4.239 + 1757TIP3 H259029 -4.141 2.293 4.313 + 1757TIP3 OH259030 -2.735 1.686 3.206 + 1757TIP3 H159031 -2.677 1.647 3.274 + 1757TIP3 H259032 -2.820 1.642 3.220 + 1757TIP3 OH259033 -2.769 1.823 3.710 + 1757TIP3 H159034 -2.731 1.733 3.713 + 1757TIP3 H259035 -2.688 1.874 3.689 + 1757TIP3 OH259036 -2.740 1.884 4.220 + 1757TIP3 H159037 -2.644 1.884 4.233 + 1757TIP3 H259038 -2.773 1.879 4.312 + 1757TIP3 OH259039 -2.709 1.538 3.706 + 1757TIP3 H159040 -2.699 1.509 3.798 + 1757TIP3 H259041 -2.791 1.493 3.680 + 1757TIP3 OH259042 -4.168 1.691 4.194 + 1757TIP3 H159043 -4.170 1.595 4.210 + 1757TIP3 H259044 -4.111 1.719 4.266 + 1757TIP3 OH259045 -4.343 1.945 4.318 + 1757TIP3 H159046 -4.307 1.899 4.241 + 1757TIP3 H259047 -4.300 2.031 4.311 + 1758TIP3 OH259048 -2.527 1.585 3.366 + 1758TIP3 H159049 -2.480 1.509 3.329 + 1758TIP3 H259050 -2.453 1.642 3.397 + 1758TIP3 OH259051 -4.316 1.542 3.648 + 1758TIP3 H159052 -4.401 1.573 3.613 + 1758TIP3 H259053 -4.256 1.613 3.614 + 1758TIP3 OH259054 -2.827 3.088 3.907 + 1758TIP3 H159055 -2.783 3.062 3.823 + 1758TIP3 H259056 -2.755 3.136 3.950 + 1758TIP3 OH259057 -4.155 2.997 4.265 + 1758TIP3 H159058 -4.135 3.003 4.359 + 1758TIP3 H259059 -4.064 3.000 4.231 + 1758TIP3 OH259060 -3.904 2.904 4.106 + 1758TIP3 H159061 -3.924 2.817 4.146 + 1758TIP3 H259062 -3.821 2.928 4.150 + 1758TIP3 OH259063 -3.633 2.956 4.211 + 1758TIP3 H159064 -3.608 2.866 4.185 + 1758TIP3 H259065 -3.627 2.950 4.307 + 1758TIP3 OH259066 -3.300 1.553 4.126 + 1758TIP3 H159067 -3.360 1.480 4.153 + 1758TIP3 H259068 -3.231 1.504 4.077 + 1758TIP3 OH259069 -2.801 1.355 4.157 + 1758TIP3 H159070 -2.726 1.399 4.113 + 1758TIP3 H259071 -2.877 1.389 4.109 + 1758TIP3 OH259072 -2.599 1.452 3.961 + 1758TIP3 H159073 -2.526 1.413 3.911 + 1758TIP3 H259074 -2.564 1.542 3.978 + 1758TIP3 OH259075 -4.108 1.403 3.885 + 1758TIP3 H159076 -4.180 1.371 3.829 + 1758TIP3 H259077 -4.044 1.329 3.877 + 1759TIP3 OH259078 -4.183 1.364 3.467 + 1759TIP3 H159079 -4.133 1.432 3.419 + 1759TIP3 H259080 -4.234 1.419 3.530 + 1759TIP3 OH259081 -3.614 1.395 3.892 + 1759TIP3 H159082 -3.525 1.427 3.871 + 1759TIP3 H259083 -3.607 1.382 3.987 + 1759TIP3 OH259084 -3.068 1.407 4.004 + 1759TIP3 H159085 -3.025 1.381 3.921 + 1759TIP3 H259086 -3.091 1.321 4.042 + 1759TIP3 OH259087 -2.946 1.402 3.617 + 1759TIP3 H159088 -3.028 1.452 3.602 + 1759TIP3 H259089 -2.980 1.312 3.631 + 1759TIP3 OH259090 -4.194 2.966 3.576 + 1759TIP3 H159091 -4.243 2.945 3.495 + 1759TIP3 H259092 -4.181 3.062 3.568 + 1759TIP3 OH259093 -4.003 1.558 3.319 + 1759TIP3 H159094 -3.949 1.492 3.272 + 1759TIP3 H259095 -3.943 1.582 3.392 + 1759TIP3 OH259096 -3.501 1.566 3.584 + 1759TIP3 H159097 -3.462 1.508 3.651 + 1759TIP3 H259098 -3.477 1.653 3.621 + 1759TIP3 OH259099 -3.295 3.145 3.403 + 1759TIP3 H159100 -3.197 3.144 3.401 + 1759TIP3 H259101 -3.314 3.077 3.336 + 1759TIP3 OH259102 -2.645 3.046 3.664 + 1759TIP3 H159103 -2.668 2.962 3.620 + 1759TIP3 H259104 -2.649 3.108 3.589 + 1759TIP3 OH259105 -4.011 3.064 3.271 + 1759TIP3 H159106 -4.040 3.082 3.361 + 1759TIP3 H259107 -3.940 2.999 3.285 + 1760TIP3 OH259108 -1.282 2.288 3.923 + 1760TIP3 H159109 -1.276 2.385 3.928 + 1760TIP3 H259110 -1.351 2.276 3.856 + 1760TIP3 OH259111 -1.380 2.227 4.246 + 1760TIP3 H159112 -1.390 2.154 4.309 + 1760TIP3 H259113 -1.397 2.184 4.161 + 1760TIP3 OH259114 -1.027 2.502 4.042 + 1760TIP3 H159115 -1.066 2.435 4.101 + 1760TIP3 H259116 -0.992 2.562 4.111 + 1760TIP3 OH259117 -2.074 2.651 4.245 + 1760TIP3 H159118 -2.100 2.559 4.223 + 1760TIP3 H259119 -1.979 2.636 4.259 + 1760TIP3 OH259120 -2.295 2.235 3.979 + 1760TIP3 H159121 -2.279 2.152 4.028 + 1760TIP3 H259122 -2.220 2.238 3.920 + 1760TIP3 OH259123 -1.339 3.033 4.110 + 1760TIP3 H159124 -1.262 2.978 4.086 + 1760TIP3 H259125 -1.355 3.009 4.203 + 1760TIP3 OH259126 -1.580 2.454 4.279 + 1760TIP3 H159127 -1.535 2.390 4.222 + 1760TIP3 H259128 -1.501 2.493 4.321 + 1760TIP3 OH259129 -1.231 1.931 4.323 + 1760TIP3 H159130 -1.189 1.845 4.341 + 1760TIP3 H259131 -1.225 1.937 4.225 + 1760TIP3 OH259132 -1.925 1.720 4.043 + 1760TIP3 H159133 -1.906 1.804 3.997 + 1760TIP3 H259134 -1.955 1.667 3.966 + 1760TIP3 OH259135 -1.128 1.740 3.872 + 1760TIP3 H159136 -1.074 1.692 3.938 + 1760TIP3 H259137 -1.059 1.779 3.816 + 1761TIP3 OH259138 -2.220 1.981 4.099 + 1761TIP3 H159139 -2.179 1.913 4.153 + 1761TIP3 H259140 -2.221 1.938 4.011 + 1761TIP3 OH259141 -1.716 2.125 4.054 + 1761TIP3 H159142 -1.642 2.069 4.083 + 1761TIP3 H259143 -1.762 2.067 3.991 + 1761TIP3 OH259144 -1.283 2.575 3.793 + 1761TIP3 H159145 -1.317 2.550 3.707 + 1761TIP3 H259146 -1.329 2.659 3.811 + 1761TIP3 OH259147 -0.946 1.651 4.072 + 1761TIP3 H159148 -0.985 1.602 4.146 + 1761TIP3 H259149 -0.885 1.708 4.121 + 1761TIP3 OH259150 -1.997 1.810 4.299 + 1761TIP3 H159151 -2.011 1.903 4.277 + 1761TIP3 H259152 -1.999 1.766 4.212 + 1761TIP3 OH259153 -2.304 2.545 3.625 + 1761TIP3 H159154 -2.335 2.595 3.548 + 1761TIP3 H259155 -2.294 2.613 3.694 + 1761TIP3 OH259156 -0.945 2.634 4.260 + 1761TIP3 H159157 -1.018 2.623 4.324 + 1761TIP3 H259158 -0.928 2.728 4.275 + 1761TIP3 OH259159 -1.624 1.356 4.178 + 1761TIP3 H159160 -1.628 1.259 4.183 + 1761TIP3 H259161 -1.707 1.380 4.222 + 1761TIP3 OH259162 -1.132 2.883 3.965 + 1761TIP3 H159163 -1.085 2.804 3.932 + 1761TIP3 H259164 -1.067 2.954 3.947 + 1761TIP3 OH259165 -0.988 2.669 3.823 + 1761TIP3 H159166 -1.042 2.622 3.757 + 1761TIP3 H259167 -0.995 2.606 3.898 + 1762TIP3 OH259168 -1.409 2.244 3.643 + 1762TIP3 H159169 -1.477 2.301 3.602 + 1762TIP3 H259170 -1.338 2.246 3.576 + 1762TIP3 OH259171 -1.381 2.062 3.348 + 1762TIP3 H159172 -1.310 2.092 3.407 + 1762TIP3 H259173 -1.332 2.003 3.289 + 1762TIP3 OH259174 -1.061 2.242 3.750 + 1762TIP3 H159175 -1.126 2.263 3.820 + 1762TIP3 H259176 -0.998 2.186 3.800 + 1762TIP3 OH259177 -1.894 2.325 3.923 + 1762TIP3 H159178 -1.934 2.279 3.846 + 1762TIP3 H259179 -1.840 2.254 3.963 + 1762TIP3 OH259180 -1.798 2.643 4.152 + 1762TIP3 H159181 -1.769 2.592 4.076 + 1762TIP3 H259182 -1.721 2.641 4.210 + 1762TIP3 OH259183 -1.880 2.202 4.271 + 1762TIP3 H159184 -1.812 2.193 4.202 + 1762TIP3 H259185 -1.830 2.235 4.346 + 1762TIP3 OH259186 -1.163 2.188 3.494 + 1762TIP3 H159187 -1.116 2.215 3.575 + 1762TIP3 H259188 -1.114 2.240 3.426 + 1762TIP3 OH259189 -1.411 2.851 3.851 + 1762TIP3 H159190 -1.370 2.876 3.935 + 1762TIP3 H259191 -1.474 2.922 3.835 + 1762TIP3 OH259192 -0.823 1.364 3.446 + 1762TIP3 H159193 -0.909 1.377 3.491 + 1762TIP3 H259194 -0.784 1.452 3.454 + 1762TIP3 OH259195 -2.007 2.193 3.682 + 1762TIP3 H159196 -2.031 2.267 3.624 + 1762TIP3 H259197 -2.072 2.126 3.657 + 1763TIP3 OH259198 -0.681 2.775 3.299 + 1763TIP3 H159199 -0.664 2.868 3.322 + 1763TIP3 H259200 -0.595 2.734 3.317 + 1763TIP3 OH259201 -2.388 2.738 4.237 + 1763TIP3 H159202 -2.292 2.730 4.244 + 1763TIP3 H259203 -2.406 2.818 4.288 + 1763TIP3 OH259204 -1.480 3.184 3.711 + 1763TIP3 H159205 -1.481 3.127 3.632 + 1763TIP3 H259206 -1.406 3.241 3.693 + 1763TIP3 OH259207 -2.080 3.032 3.864 + 1763TIP3 H159208 -2.069 2.984 3.949 + 1763TIP3 H259209 -2.162 2.993 3.832 + 1763TIP3 OH259210 -1.137 3.061 3.412 + 1763TIP3 H159211 -1.077 2.997 3.367 + 1763TIP3 H259212 -1.139 3.025 3.503 + 1763TIP3 OH259213 -1.194 3.005 3.697 + 1763TIP3 H159214 -1.288 3.011 3.718 + 1763TIP3 H259215 -1.171 2.932 3.756 + 1763TIP3 OH259216 -1.867 1.445 4.291 + 1763TIP3 H159217 -1.951 1.435 4.242 + 1763TIP3 H259218 -1.863 1.541 4.307 + 1763TIP3 OH259219 -1.009 2.295 3.291 + 1763TIP3 H159220 -1.027 2.274 3.197 + 1763TIP3 H259221 -0.915 2.318 3.287 + 1763TIP3 OH259222 -1.442 1.671 3.346 + 1763TIP3 H159223 -1.493 1.660 3.428 + 1763TIP3 H259224 -1.485 1.604 3.289 + 1763TIP3 OH259225 -1.882 1.950 3.883 + 1763TIP3 H159226 -1.978 1.946 3.866 + 1763TIP3 H259227 -1.848 1.927 3.795 + 1764TIP3 OH259228 -1.321 2.007 3.764 + 1764TIP3 H159229 -1.362 2.088 3.727 + 1764TIP3 H259230 -1.252 1.990 3.697 + 1764TIP3 OH259231 -1.241 1.947 4.042 + 1764TIP3 H159232 -1.269 2.002 3.967 + 1764TIP3 H259233 -1.219 1.865 3.994 + 1764TIP3 OH259234 -1.800 1.715 3.234 + 1764TIP3 H159235 -1.836 1.682 3.319 + 1764TIP3 H259236 -1.880 1.731 3.184 + 1764TIP3 OH259237 -2.455 1.681 3.967 + 1764TIP3 H159238 -2.387 1.684 4.037 + 1764TIP3 H259239 -2.404 1.683 3.885 + 1764TIP3 OH259240 -2.317 1.740 3.477 + 1764TIP3 H159241 -2.249 1.796 3.436 + 1764TIP3 H259242 -2.356 1.805 3.540 + 1764TIP3 OH259243 -1.612 1.715 3.984 + 1764TIP3 H159244 -1.706 1.702 4.008 + 1764TIP3 H259245 -1.567 1.685 4.065 + 1764TIP3 OH259246 -2.162 1.845 3.848 + 1764TIP3 H159247 -2.245 1.868 3.798 + 1764TIP3 H259248 -2.134 1.765 3.801 + 1764TIP3 OH259249 -1.785 1.862 3.620 + 1764TIP3 H159250 -1.688 1.874 3.626 + 1764TIP3 H259251 -1.812 1.924 3.549 + 1764TIP3 OH259252 -1.169 1.580 4.273 + 1764TIP3 H159253 -1.202 1.606 4.361 + 1764TIP3 H259254 -1.249 1.580 4.219 + 1764TIP3 OH259255 -1.938 1.988 3.399 + 1764TIP3 H159256 -2.000 1.963 3.329 + 1764TIP3 H259257 -1.858 2.007 3.347 + 1765TIP3 OH259258 -1.515 1.951 4.191 + 1765TIP3 H159259 -1.444 1.917 4.134 + 1765TIP3 H259260 -1.513 1.887 4.264 + 1765TIP3 OH259261 -1.977 1.612 3.790 + 1765TIP3 H159262 -2.035 1.535 3.801 + 1765TIP3 H259263 -1.901 1.575 3.744 + 1765TIP3 OH259264 -1.594 2.450 3.583 + 1765TIP3 H159265 -1.668 2.397 3.546 + 1765TIP3 H259266 -1.613 2.449 3.679 + 1765TIP3 OH259267 -1.175 1.736 3.355 + 1765TIP3 H159268 -1.273 1.728 3.356 + 1765TIP3 H259269 -1.157 1.804 3.423 + 1765TIP3 OH259270 -1.108 1.912 3.563 + 1765TIP3 H159271 -1.021 1.895 3.605 + 1765TIP3 H259272 -1.095 2.001 3.524 + 1765TIP3 OH259273 -2.090 2.362 4.179 + 1765TIP3 H159274 -2.038 2.371 4.098 + 1765TIP3 H259275 -2.044 2.289 4.222 + 1765TIP3 OH259276 -1.354 2.585 3.472 + 1765TIP3 H159277 -1.375 2.668 3.517 + 1765TIP3 H259278 -1.428 2.528 3.501 + 1765TIP3 OH259279 -0.651 1.912 3.542 + 1765TIP3 H159280 -0.704 1.891 3.463 + 1765TIP3 H259281 -0.637 2.007 3.527 + 1765TIP3 OH259282 -0.832 2.773 3.546 + 1765TIP3 H159283 -0.851 2.696 3.602 + 1765TIP3 H259284 -0.774 2.736 3.478 + 1765TIP3 OH259285 -1.114 2.320 4.251 + 1765TIP3 H159286 -1.206 2.292 4.266 + 1765TIP3 H259287 -1.079 2.244 4.200 + 1766TIP3 OH259288 -1.839 2.715 3.860 + 1766TIP3 H159289 -1.799 2.801 3.879 + 1766TIP3 H259290 -1.933 2.735 3.866 + 1766TIP3 OH259291 -2.244 2.200 3.349 + 1766TIP3 H159292 -2.185 2.265 3.392 + 1766TIP3 H259293 -2.329 2.223 3.388 + 1766TIP3 OH259294 -1.658 2.486 3.862 + 1766TIP3 H159295 -1.696 2.576 3.861 + 1766TIP3 H259296 -1.734 2.434 3.892 + 1766TIP3 OH259297 -1.793 3.023 3.808 + 1766TIP3 H159298 -1.890 3.019 3.820 + 1766TIP3 H259299 -1.769 3.095 3.867 + 1766TIP3 OH259300 -1.083 2.616 3.336 + 1766TIP3 H159301 -1.041 2.570 3.411 + 1766TIP3 H259302 -1.176 2.601 3.360 + 1766TIP3 OH259303 -0.610 3.042 3.390 + 1766TIP3 H159304 -0.539 3.105 3.370 + 1766TIP3 H259305 -0.686 3.102 3.390 + 1766TIP3 OH259306 -0.987 2.476 3.574 + 1766TIP3 H159307 -1.014 2.404 3.634 + 1766TIP3 H259308 -0.890 2.474 3.583 + 1766TIP3 OH259309 -1.658 2.721 3.195 + 1766TIP3 H159310 -1.631 2.642 3.144 + 1766TIP3 H259311 -1.703 2.680 3.271 + 1766TIP3 OH259312 -1.772 2.673 3.463 + 1766TIP3 H159313 -1.728 2.618 3.529 + 1766TIP3 H259314 -1.762 2.763 3.500 + 1766TIP3 OH259315 -2.091 2.416 3.503 + 1766TIP3 H159316 -2.163 2.453 3.557 + 1766TIP3 H259317 -2.045 2.498 3.477 + 1767TIP3 OH259318 -1.259 1.607 3.633 + 1767TIP3 H159319 -1.243 1.663 3.556 + 1767TIP3 H259320 -1.215 1.657 3.704 + 1767TIP3 OH259321 -1.477 2.858 3.537 + 1767TIP3 H159322 -1.570 2.886 3.536 + 1767TIP3 H259323 -1.447 2.882 3.448 + 1767TIP3 OH259324 -1.518 1.807 3.727 + 1767TIP3 H159325 -1.443 1.866 3.744 + 1767TIP3 H259326 -1.550 1.788 3.817 + 1767TIP3 OH259327 -1.464 1.507 3.818 + 1767TIP3 H159328 -1.477 1.571 3.891 + 1767TIP3 H259329 -1.388 1.547 3.771 + 1767TIP3 OH259330 -1.756 2.943 3.530 + 1767TIP3 H159331 -1.767 3.022 3.473 + 1767TIP3 H259332 -1.774 2.979 3.619 + 1767TIP3 OH259333 -1.887 1.610 3.476 + 1767TIP3 H159334 -1.886 1.687 3.535 + 1767TIP3 H259335 -1.806 1.563 3.504 + 1767TIP3 OH259336 -1.010 2.088 4.136 + 1767TIP3 H159337 -1.089 2.038 4.107 + 1767TIP3 H259338 -0.954 2.016 4.172 + 1767TIP3 OH259339 -2.047 2.698 3.380 + 1767TIP3 H159340 -1.972 2.745 3.421 + 1767TIP3 H259341 -1.999 2.646 3.313 + 1767TIP3 OH259342 -2.224 1.926 3.274 + 1767TIP3 H159343 -2.223 2.015 3.314 + 1767TIP3 H259344 -2.318 1.908 3.268 + 1767TIP3 OH259345 -0.875 3.054 4.330 + 1767TIP3 H159346 -0.932 3.096 4.262 + 1767TIP3 H259347 -0.789 3.053 4.286 + 1768TIP3 OH259348 -2.144 1.415 4.172 + 1768TIP3 H159349 -2.159 1.419 4.075 + 1768TIP3 H259350 -2.179 1.328 4.195 + 1768TIP3 OH259351 -2.251 2.768 3.799 + 1768TIP3 H159352 -2.329 2.819 3.826 + 1768TIP3 H259353 -2.216 2.821 3.726 + 1768TIP3 OH259354 -1.438 2.888 3.250 + 1768TIP3 H159355 -1.513 2.828 3.233 + 1768TIP3 H259356 -1.366 2.836 3.209 + 1768TIP3 OH259357 -0.974 2.881 3.253 + 1768TIP3 H159358 -0.959 2.801 3.307 + 1768TIP3 H259359 -0.894 2.884 3.198 + 1768TIP3 OH259360 -1.894 2.466 3.227 + 1768TIP3 H159361 -1.880 2.405 3.302 + 1768TIP3 H259362 -1.808 2.459 3.181 + 1768TIP3 OH259363 -1.371 2.597 3.188 + 1768TIP3 H159364 -1.375 2.591 3.286 + 1768TIP3 H259365 -1.376 2.501 3.166 + 1768TIP3 OH259366 -1.783 2.271 3.464 + 1768TIP3 H159367 -1.849 2.222 3.516 + 1768TIP3 H259368 -1.756 2.203 3.399 + 1768TIP3 OH259369 -1.690 2.073 3.287 + 1768TIP3 H159370 -1.696 2.081 3.190 + 1768TIP3 H259371 -1.594 2.070 3.301 + 1768TIP3 OH259372 -0.740 2.318 3.212 + 1768TIP3 H159373 -0.763 2.288 3.123 + 1768TIP3 H259374 -0.742 2.415 3.198 + 1768TIP3 OH259375 -1.712 3.201 3.399 + 1768TIP3 H159376 -1.616 3.206 3.403 + 1768TIP3 H259377 -1.731 3.241 3.314 + 1769TIP3 OH259378 -2.324 2.639 3.346 + 1769TIP3 H159379 -2.229 2.655 3.365 + 1769TIP3 H259380 -2.320 2.557 3.292 + 1769TIP3 OH259381 -2.418 3.153 3.820 + 1769TIP3 H159382 -2.494 3.118 3.770 + 1769TIP3 H259383 -2.413 3.088 3.894 + 1769TIP3 OH259384 -2.383 2.956 4.019 + 1769TIP3 H159385 -2.409 2.867 4.048 + 1769TIP3 H259386 -2.357 2.992 4.106 + 1769TIP3 OH259387 -0.617 3.083 4.271 + 1769TIP3 H159388 -0.632 3.084 4.368 + 1769TIP3 H259389 -0.524 3.108 4.269 + 1769TIP3 OH259390 -0.701 2.463 3.614 + 1769TIP3 H159391 -0.610 2.495 3.629 + 1769TIP3 H259392 -0.708 2.398 3.687 + 1769TIP3 OH259393 -0.652 2.259 3.814 + 1769TIP3 H159394 -0.720 2.201 3.854 + 1769TIP3 H259395 -0.585 2.266 3.885 + 1769TIP3 OH259396 -0.637 2.500 4.341 + 1769TIP3 H159397 -0.631 2.432 4.271 + 1769TIP3 H259398 -0.693 2.568 4.300 + 1769TIP3 OH259399 -0.632 2.201 3.470 + 1769TIP3 H159400 -0.679 2.231 3.390 + 1769TIP3 H259401 -0.641 2.277 3.528 + 1769TIP3 OH259402 -0.814 1.956 3.289 + 1769TIP3 H159403 -0.769 2.014 3.225 + 1769TIP3 H259404 -0.820 1.873 3.241 + 1769TIP3 OH259405 -0.867 2.070 3.890 + 1769TIP3 H159406 -0.868 1.974 3.877 + 1769TIP3 H259407 -0.900 2.080 3.981 + 1770TIP3 OH259408 -2.377 2.256 4.263 + 1770TIP3 H159409 -2.345 2.283 4.175 + 1770TIP3 H259410 -2.294 2.259 4.314 + 1770TIP3 OH259411 -0.836 1.677 3.182 + 1770TIP3 H159412 -0.784 1.644 3.259 + 1770TIP3 H259413 -0.923 1.639 3.196 + 1770TIP3 OH259414 -0.874 1.816 3.711 + 1770TIP3 H159415 -0.848 1.722 3.724 + 1770TIP3 H259416 -0.793 1.851 3.669 + 1770TIP3 OH259417 -0.853 1.891 4.221 + 1770TIP3 H159418 -0.759 1.871 4.234 + 1770TIP3 H259419 -0.892 1.856 4.303 + 1770TIP3 OH259420 -0.823 1.538 3.732 + 1770TIP3 H159421 -0.806 1.495 3.817 + 1770TIP3 H259422 -0.903 1.489 3.702 + 1770TIP3 OH259423 -2.298 1.668 4.204 + 1770TIP3 H159424 -2.265 1.577 4.213 + 1770TIP3 H259425 -2.240 1.716 4.264 + 1770TIP3 OH259426 -2.462 1.959 4.304 + 1770TIP3 H159427 -2.422 1.923 4.223 + 1770TIP3 H259428 -2.434 2.053 4.296 + 1770TIP3 OH259429 -0.633 1.602 3.366 + 1770TIP3 H159430 -0.602 1.516 3.333 + 1770TIP3 H259431 -0.550 1.643 3.394 + 1770TIP3 OH259432 -2.401 1.554 3.680 + 1770TIP3 H159433 -2.497 1.570 3.681 + 1770TIP3 H259434 -2.368 1.629 3.628 + 1770TIP3 OH259435 -0.943 3.094 3.908 + 1770TIP3 H159436 -0.904 3.068 3.823 + 1770TIP3 H259437 -0.866 3.131 3.953 + 1771TIP3 OH259438 -2.240 2.992 4.262 + 1771TIP3 H159439 -2.204 2.996 4.353 + 1771TIP3 H259440 -2.156 2.974 4.214 + 1771TIP3 OH259441 -2.016 2.904 4.113 + 1771TIP3 H159442 -2.030 2.812 4.142 + 1771TIP3 H259443 -1.927 2.922 4.150 + 1771TIP3 OH259444 -1.750 2.957 4.210 + 1771TIP3 H159445 -1.714 2.869 4.190 + 1771TIP3 H259446 -1.736 2.961 4.305 + 1771TIP3 OH259447 -1.415 1.553 4.127 + 1771TIP3 H159448 -1.475 1.482 4.154 + 1771TIP3 H259449 -1.348 1.504 4.076 + 1771TIP3 OH259450 -0.886 1.346 4.090 + 1771TIP3 H159451 -0.815 1.410 4.109 + 1771TIP3 H259452 -0.967 1.398 4.105 + 1771TIP3 OH259453 -2.175 1.416 3.888 + 1771TIP3 H159454 -2.261 1.405 3.843 + 1771TIP3 H259455 -2.134 1.330 3.872 + 1771TIP3 OH259456 -2.296 1.366 3.476 + 1771TIP3 H159457 -2.247 1.433 3.425 + 1771TIP3 H259458 -2.336 1.421 3.546 + 1771TIP3 OH259459 -1.725 1.392 3.891 + 1771TIP3 H159460 -1.636 1.426 3.873 + 1771TIP3 H259461 -1.723 1.382 3.987 + 1771TIP3 OH259462 -1.181 1.409 4.006 + 1771TIP3 H159463 -1.144 1.382 3.921 + 1771TIP3 H259464 -1.204 1.323 4.046 + 1771TIP3 OH259465 -1.055 1.405 3.617 + 1771TIP3 H159466 -1.138 1.455 3.604 + 1771TIP3 H259467 -1.090 1.316 3.634 + 1772TIP3 OH259468 -2.274 2.961 3.592 + 1772TIP3 H159469 -2.339 2.947 3.522 + 1772TIP3 H259470 -2.280 3.057 3.603 + 1772TIP3 OH259471 -2.119 1.542 3.316 + 1772TIP3 H159472 -2.055 1.489 3.267 + 1772TIP3 H259473 -2.065 1.577 3.389 + 1772TIP3 OH259474 -1.614 1.564 3.582 + 1772TIP3 H159475 -1.578 1.509 3.653 + 1772TIP3 H259476 -1.596 1.652 3.619 + 1772TIP3 OH259477 -1.410 3.148 3.404 + 1772TIP3 H159478 -1.313 3.145 3.402 + 1772TIP3 H259479 -1.431 3.076 3.343 + 1772TIP3 OH259480 -0.762 3.046 3.665 + 1772TIP3 H159481 -0.783 2.962 3.618 + 1772TIP3 H259482 -0.761 3.109 3.590 + 1772TIP3 OH259483 -2.132 3.058 3.272 + 1772TIP3 H159484 -2.158 3.082 3.362 + 1772TIP3 H259485 -2.058 2.997 3.288 + 1772TIP3 OH259486 0.602 2.288 3.924 + 1772TIP3 H159487 0.610 2.385 3.928 + 1772TIP3 H259488 0.536 2.277 3.855 + 1772TIP3 OH259489 0.502 2.227 4.247 + 1772TIP3 H159490 0.494 2.151 4.306 + 1772TIP3 H259491 0.490 2.187 4.160 + 1772TIP3 OH259492 0.857 2.503 4.040 + 1772TIP3 H159493 0.817 2.436 4.098 + 1772TIP3 H259494 0.892 2.562 4.109 + 1772TIP3 OH259495 -0.192 2.643 4.246 + 1772TIP3 H159496 -0.207 2.552 4.214 + 1772TIP3 H259497 -0.095 2.637 4.257 + 1773TIP3 OH259498 -0.495 2.003 3.783 + 1773TIP3 H159499 -0.540 2.088 3.783 + 1773TIP3 H259500 -0.561 1.945 3.741 + 1773TIP3 OH259501 -0.414 2.236 3.981 + 1773TIP3 H159502 -0.394 2.150 4.023 + 1773TIP3 H259503 -0.336 2.247 3.925 + 1773TIP3 OH259504 0.561 3.043 4.112 + 1773TIP3 H159505 0.625 2.976 4.083 + 1773TIP3 H259506 0.536 3.013 4.201 + 1773TIP3 OH259507 0.305 2.456 4.279 + 1773TIP3 H159508 0.347 2.390 4.222 + 1773TIP3 H259509 0.386 2.492 4.320 + 1773TIP3 OH259510 0.654 1.930 4.323 + 1773TIP3 H159511 0.695 1.844 4.339 + 1773TIP3 H259512 0.659 1.938 4.226 + 1773TIP3 OH259513 -0.023 1.714 4.036 + 1773TIP3 H159514 -0.017 1.802 3.996 + 1773TIP3 H259515 -0.061 1.663 3.963 + 1773TIP3 OH259516 0.756 1.742 3.872 + 1773TIP3 H159517 0.813 1.695 3.938 + 1773TIP3 H259518 0.824 1.781 3.815 + 1773TIP3 OH259519 -0.344 1.983 4.099 + 1773TIP3 H159520 -0.298 1.919 4.153 + 1773TIP3 H259521 -0.341 1.940 4.012 + 1773TIP3 OH259522 0.167 2.125 4.057 + 1773TIP3 H159523 0.243 2.070 4.083 + 1773TIP3 H259524 0.124 2.068 3.991 + 1773TIP3 OH259525 0.599 2.573 3.794 + 1773TIP3 H159526 0.572 2.553 3.704 + 1773TIP3 H259527 0.555 2.658 3.810 + 1774TIP3 OH259528 0.937 1.659 4.072 + 1774TIP3 H159529 0.903 1.595 4.137 + 1774TIP3 H259530 0.988 1.718 4.130 + 1774TIP3 OH259531 -0.113 1.796 4.299 + 1774TIP3 H159532 -0.168 1.875 4.297 + 1774TIP3 H259533 -0.144 1.744 4.223 + 1774TIP3 OH259534 -0.428 2.546 3.628 + 1774TIP3 H159535 -0.442 2.595 3.545 + 1774TIP3 H259536 -0.408 2.616 3.693 + 1774TIP3 OH259537 0.932 2.634 4.259 + 1774TIP3 H159538 0.867 2.625 4.332 + 1774TIP3 H259539 0.995 2.695 4.298 + 1774TIP3 OH259540 0.261 1.358 4.184 + 1774TIP3 H159541 0.255 1.262 4.183 + 1774TIP3 H259542 0.174 1.383 4.221 + 1774TIP3 OH259543 0.752 2.884 3.965 + 1774TIP3 H159544 0.798 2.804 3.934 + 1774TIP3 H259545 0.819 2.953 3.945 + 1774TIP3 OH259546 0.896 2.670 3.823 + 1774TIP3 H159547 0.846 2.622 3.755 + 1774TIP3 H259548 0.890 2.606 3.897 + 1774TIP3 OH259549 0.476 2.245 3.643 + 1774TIP3 H159550 0.410 2.300 3.599 + 1774TIP3 H259551 0.548 2.244 3.577 + 1774TIP3 OH259552 0.503 2.060 3.348 + 1774TIP3 H159553 0.575 2.092 3.405 + 1774TIP3 H259554 0.553 2.003 3.287 + 1774TIP3 OH259555 0.826 2.243 3.750 + 1774TIP3 H159556 0.760 2.264 3.819 + 1774TIP3 H259557 0.887 2.186 3.800 + 1775TIP3 OH259558 -0.015 2.323 3.926 + 1775TIP3 H159559 -0.049 2.277 3.846 + 1775TIP3 H259560 0.045 2.256 3.963 + 1775TIP3 OH259561 0.084 2.634 4.158 + 1775TIP3 H159562 0.110 2.599 4.072 + 1775TIP3 H259563 0.167 2.631 4.207 + 1775TIP3 OH259564 0.007 2.213 4.272 + 1775TIP3 H159565 0.070 2.189 4.201 + 1775TIP3 H259566 0.066 2.227 4.346 + 1775TIP3 OH259567 0.721 2.189 3.494 + 1775TIP3 H159568 0.770 2.214 3.575 + 1775TIP3 H259569 0.771 2.239 3.425 + 1775TIP3 OH259570 0.467 2.847 3.853 + 1775TIP3 H159571 0.515 2.880 3.930 + 1775TIP3 H259572 0.418 2.926 3.823 + 1775TIP3 OH259573 1.067 1.361 3.444 + 1775TIP3 H159574 0.979 1.370 3.484 + 1775TIP3 H259575 1.101 1.452 3.450 + 1775TIP3 OH259576 -0.126 2.199 3.686 + 1775TIP3 H159577 -0.142 2.268 3.620 + 1775TIP3 H259578 -0.181 2.126 3.653 + 1775TIP3 OH259579 1.204 2.774 3.298 + 1775TIP3 H159580 1.220 2.868 3.322 + 1775TIP3 H259581 1.291 2.734 3.317 + 1775TIP3 OH259582 -0.480 2.734 4.285 + 1775TIP3 H159583 -0.393 2.736 4.242 + 1775TIP3 H259584 -0.504 2.828 4.278 + 1775TIP3 OH259585 0.422 3.118 3.699 + 1775TIP3 H159586 0.423 3.130 3.603 + 1775TIP3 H259587 0.424 3.209 3.732 + 1776TIP3 OH259588 -0.198 3.033 3.862 + 1776TIP3 H159589 -0.181 2.987 3.946 + 1776TIP3 H259590 -0.281 2.993 3.833 + 1776TIP3 OH259591 0.752 3.060 3.417 + 1776TIP3 H159592 0.810 2.995 3.373 + 1776TIP3 H259593 0.747 3.023 3.508 + 1776TIP3 OH259594 0.692 3.004 3.698 + 1776TIP3 H159595 0.596 3.019 3.713 + 1776TIP3 H259596 0.707 2.931 3.760 + 1776TIP3 OH259597 0.013 1.446 4.283 + 1776TIP3 H159598 -0.072 1.432 4.235 + 1776TIP3 H259599 0.011 1.541 4.301 + 1776TIP3 OH259600 0.878 2.297 3.296 + 1776TIP3 H159601 0.856 2.277 3.203 + 1776TIP3 H259602 0.973 2.318 3.289 + 1776TIP3 OH259603 0.431 1.655 3.325 + 1776TIP3 H159604 0.380 1.639 3.405 + 1776TIP3 H259605 0.392 1.588 3.264 + 1776TIP3 OH259606 0.006 1.956 3.882 + 1776TIP3 H159607 -0.089 1.941 3.866 + 1776TIP3 H259608 0.042 1.929 3.795 + 1776TIP3 OH259609 0.567 2.008 3.764 + 1776TIP3 H159610 0.524 2.088 3.726 + 1776TIP3 H259611 0.634 1.988 3.697 + 1776TIP3 OH259612 0.644 1.947 4.042 + 1776TIP3 H159613 0.617 2.002 3.966 + 1776TIP3 H259614 0.667 1.865 3.994 + 1776TIP3 OH259615 0.064 1.745 3.258 + 1776TIP3 H159616 0.056 1.666 3.314 + 1776TIP3 H259617 0.040 1.711 3.171 + 1777TIP3 OH259618 -0.535 1.717 3.948 + 1777TIP3 H159619 -0.539 1.673 4.035 + 1777TIP3 H259620 -0.527 1.640 3.890 + 1777TIP3 OH259621 -0.415 1.748 3.511 + 1777TIP3 H159622 -0.356 1.796 3.449 + 1777TIP3 H259623 -0.480 1.817 3.532 + 1777TIP3 OH259624 0.275 1.714 3.985 + 1777TIP3 H159625 0.180 1.704 4.006 + 1777TIP3 H259626 0.316 1.684 4.068 + 1777TIP3 OH259627 -0.255 1.839 3.848 + 1777TIP3 H159628 -0.346 1.851 3.817 + 1777TIP3 H259629 -0.230 1.753 3.808 + 1777TIP3 OH259630 0.101 1.870 3.625 + 1777TIP3 H159631 0.198 1.870 3.626 + 1777TIP3 H259632 0.078 1.921 3.546 + 1777TIP3 OH259633 0.721 1.584 4.277 + 1777TIP3 H159634 0.681 1.606 4.362 + 1777TIP3 H259635 0.643 1.577 4.219 + 1777TIP3 OH259636 -0.057 1.997 3.398 + 1777TIP3 H159637 -0.110 1.954 3.330 + 1777TIP3 H259638 0.028 2.006 3.351 + 1777TIP3 OH259639 0.371 1.952 4.194 + 1777TIP3 H159640 0.438 1.918 4.133 + 1777TIP3 H259641 0.373 1.884 4.263 + 1777TIP3 OH259642 -0.092 1.602 3.792 + 1777TIP3 H159643 -0.148 1.523 3.802 + 1777TIP3 H259644 -0.018 1.569 3.740 + 1777TIP3 OH259645 0.289 2.452 3.581 + 1777TIP3 H159646 0.216 2.397 3.546 + 1777TIP3 H259647 0.275 2.447 3.678 + 1778TIP3 OH259648 0.698 1.728 3.362 + 1778TIP3 H159649 0.601 1.725 3.352 + 1778TIP3 H259650 0.715 1.804 3.420 + 1778TIP3 OH259651 0.775 1.914 3.566 + 1778TIP3 H159652 0.864 1.895 3.602 + 1778TIP3 H259653 0.789 1.998 3.520 + 1778TIP3 OH259654 -0.205 2.364 4.177 + 1778TIP3 H159655 -0.152 2.369 4.097 + 1778TIP3 H259656 -0.157 2.292 4.223 + 1778TIP3 OH259657 0.533 2.584 3.475 + 1778TIP3 H159658 0.506 2.670 3.513 + 1778TIP3 H259659 0.459 2.528 3.501 + 1778TIP3 OH259660 1.236 1.911 3.540 + 1778TIP3 H159661 1.181 1.891 3.461 + 1778TIP3 H259662 1.248 2.007 3.525 + 1778TIP3 OH259663 1.057 2.774 3.548 + 1778TIP3 H159664 1.034 2.696 3.602 + 1778TIP3 H259665 1.111 2.736 3.477 + 1778TIP3 OH259666 0.769 2.322 4.249 + 1778TIP3 H159667 0.678 2.291 4.267 + 1778TIP3 H259668 0.807 2.247 4.201 + 1778TIP3 OH259669 0.045 2.714 3.874 + 1778TIP3 H159670 0.087 2.801 3.873 + 1778TIP3 H259671 -0.048 2.737 3.860 + 1778TIP3 OH259672 -0.357 2.199 3.352 + 1778TIP3 H159673 -0.296 2.263 3.392 + 1778TIP3 H259674 -0.443 2.228 3.386 + 1778TIP3 OH259675 0.228 2.485 3.867 + 1778TIP3 H159676 0.194 2.575 3.862 + 1778TIP3 H259677 0.150 2.435 3.894 + 1779TIP3 OH259678 0.089 3.006 3.814 + 1779TIP3 H159679 -0.006 3.023 3.819 + 1779TIP3 H259680 0.126 3.093 3.839 + 1779TIP3 OH259681 0.802 2.617 3.337 + 1779TIP3 H159682 0.845 2.570 3.411 + 1779TIP3 H259683 0.709 2.601 3.361 + 1779TIP3 OH259684 1.277 3.041 3.390 + 1779TIP3 H159685 1.346 3.106 3.368 + 1779TIP3 H259686 1.199 3.101 3.390 + 1779TIP3 OH259687 0.899 2.479 3.576 + 1779TIP3 H159688 0.872 2.405 3.633 + 1779TIP3 H259689 0.996 2.474 3.583 + 1779TIP3 OH259690 0.226 2.721 3.193 + 1779TIP3 H159691 0.255 2.642 3.144 + 1779TIP3 H259692 0.184 2.679 3.271 + 1779TIP3 OH259693 0.108 2.672 3.466 + 1779TIP3 H159694 0.163 2.618 3.526 + 1779TIP3 H259695 0.126 2.763 3.499 + 1779TIP3 OH259696 -0.207 2.416 3.502 + 1779TIP3 H159697 -0.277 2.455 3.558 + 1779TIP3 H259698 -0.157 2.495 3.477 + 1779TIP3 OH259699 0.623 1.608 3.634 + 1779TIP3 H159700 0.643 1.656 3.552 + 1779TIP3 H259701 0.671 1.658 3.701 + 1779TIP3 OH259702 0.406 2.835 3.528 + 1779TIP3 H159703 0.324 2.884 3.545 + 1779TIP3 H259704 0.442 2.881 3.452 + 1779TIP3 OH259705 0.366 1.808 3.727 + 1779TIP3 H159706 0.444 1.865 3.744 + 1779TIP3 H259707 0.335 1.789 3.817 + 1780TIP3 OH259708 0.423 1.507 3.821 + 1780TIP3 H159709 0.408 1.576 3.888 + 1780TIP3 H259710 0.497 1.547 3.770 + 1780TIP3 OH259711 0.125 2.942 3.528 + 1780TIP3 H159712 0.120 3.024 3.474 + 1780TIP3 H259713 0.113 2.977 3.618 + 1780TIP3 OH259714 -0.010 1.598 3.487 + 1780TIP3 H159715 0.000 1.683 3.531 + 1780TIP3 H259716 0.076 1.556 3.503 + 1780TIP3 OH259717 0.874 2.087 4.139 + 1780TIP3 H159718 0.796 2.039 4.107 + 1780TIP3 H259719 0.931 2.014 4.171 + 1780TIP3 OH259720 -0.163 2.697 3.381 + 1780TIP3 H159721 -0.088 2.744 3.421 + 1780TIP3 H259722 -0.114 2.646 3.314 + 1780TIP3 OH259723 -0.353 1.923 3.302 + 1780TIP3 H159724 -0.336 2.017 3.322 + 1780TIP3 H259725 -0.439 1.925 3.261 + 1780TIP3 OH259726 1.008 3.058 4.322 + 1780TIP3 H159727 0.947 3.061 4.247 + 1780TIP3 H259728 1.093 3.032 4.283 + 1780TIP3 OH259729 -0.237 1.421 4.166 + 1780TIP3 H159730 -0.278 1.449 4.083 + 1780TIP3 H259731 -0.315 1.386 4.213 + 1780TIP3 OH259732 -0.368 2.768 3.802 + 1780TIP3 H159733 -0.446 2.823 3.819 + 1780TIP3 H259734 -0.325 2.816 3.731 + 1780TIP3 OH259735 0.448 2.891 3.244 + 1780TIP3 H159736 0.373 2.828 3.234 + 1780TIP3 H259737 0.520 2.836 3.207 + 1781TIP3 OH259738 0.912 2.882 3.255 + 1781TIP3 H159739 0.925 2.800 3.306 + 1781TIP3 H259740 0.992 2.884 3.199 + 1781TIP3 OH259741 -0.009 2.464 3.227 + 1781TIP3 H159742 0.007 2.404 3.302 + 1781TIP3 H259743 0.077 2.459 3.181 + 1781TIP3 OH259744 0.513 2.598 3.190 + 1781TIP3 H159745 0.511 2.592 3.287 + 1781TIP3 H259746 0.511 2.502 3.168 + 1781TIP3 OH259747 0.100 2.274 3.464 + 1781TIP3 H159748 0.040 2.218 3.516 + 1781TIP3 H259749 0.132 2.209 3.398 + 1781TIP3 OH259750 0.197 2.081 3.291 + 1781TIP3 H159751 0.190 2.069 3.195 + 1781TIP3 H259752 0.293 2.069 3.305 + 1781TIP3 OH259753 1.146 2.325 3.220 + 1781TIP3 H159754 1.138 2.281 3.134 + 1781TIP3 H259755 1.136 2.419 3.193 + 1781TIP3 OH259756 0.171 3.196 3.396 + 1781TIP3 H159757 0.267 3.208 3.409 + 1781TIP3 H259758 0.159 3.242 3.312 + 1781TIP3 OH259759 -0.437 2.636 3.351 + 1781TIP3 H159760 -0.342 2.656 3.364 + 1781TIP3 H259761 -0.434 2.558 3.292 + 1781TIP3 OH259762 -0.536 3.155 3.822 + 1781TIP3 H159763 -0.609 3.118 3.769 + 1781TIP3 H259764 -0.527 3.088 3.893 + 1781TIP3 OH259765 -0.498 2.958 4.018 + 1781TIP3 H159766 -0.528 2.869 4.041 + 1781TIP3 H259767 -0.469 2.990 4.105 + 1782TIP3 OH259768 1.278 3.096 4.271 + 1782TIP3 H159769 1.256 3.086 4.365 + 1782TIP3 H259770 1.375 3.098 4.276 + 1782TIP3 OH259771 1.185 2.463 3.614 + 1782TIP3 H159772 1.276 2.494 3.630 + 1782TIP3 H259773 1.176 2.398 3.686 + 1782TIP3 OH259774 1.235 2.257 3.813 + 1782TIP3 H159775 1.165 2.202 3.854 + 1782TIP3 H259776 1.300 2.268 3.886 + 1782TIP3 OH259777 1.207 2.491 4.332 + 1782TIP3 H159778 1.265 2.439 4.275 + 1782TIP3 H259779 1.206 2.577 4.288 + 1782TIP3 OH259780 1.256 2.203 3.470 + 1782TIP3 H159781 1.205 2.230 3.391 + 1782TIP3 H259782 1.244 2.280 3.527 + 1782TIP3 OH259783 1.084 1.960 3.295 + 1782TIP3 H159784 1.111 2.016 3.221 + 1782TIP3 H259785 1.059 1.877 3.250 + 1782TIP3 OH259786 1.023 2.072 3.893 + 1782TIP3 H159787 1.018 1.977 3.876 + 1782TIP3 H259788 0.986 2.080 3.983 + 1782TIP3 OH259789 -0.493 2.278 4.255 + 1782TIP3 H159790 -0.452 2.282 4.166 + 1782TIP3 H259791 -0.417 2.255 4.312 + 1782TIP3 OH259792 1.028 1.695 3.218 + 1782TIP3 H159793 1.086 1.641 3.275 + 1782TIP3 H259794 0.949 1.639 3.206 + 1782TIP3 OH259795 1.012 1.822 3.712 + 1782TIP3 H159796 1.035 1.726 3.716 + 1782TIP3 H259797 1.092 1.857 3.669 + 1783TIP3 OH259798 1.035 1.890 4.219 + 1783TIP3 H159799 1.130 1.887 4.235 + 1783TIP3 H259800 0.997 1.868 4.306 + 1783TIP3 OH259801 1.058 1.543 3.707 + 1783TIP3 H159802 1.069 1.508 3.797 + 1783TIP3 H259803 0.979 1.493 3.677 + 1783TIP3 OH259804 -0.574 1.955 4.304 + 1783TIP3 H159805 -0.536 1.912 4.225 + 1783TIP3 H259806 -0.543 2.046 4.292 + 1783TIP3 OH259807 1.256 1.590 3.375 + 1783TIP3 H159808 1.286 1.509 3.329 + 1783TIP3 H259809 1.338 1.641 3.381 + 1783TIP3 OH259810 -0.515 1.538 3.662 + 1783TIP3 H159811 -0.607 1.562 3.683 + 1783TIP3 H259812 -0.477 1.620 3.626 + 1783TIP3 OH259813 0.945 3.088 3.907 + 1783TIP3 H159814 0.987 3.062 3.823 + 1783TIP3 H259815 1.018 3.135 3.949 + 1783TIP3 OH259816 -0.356 2.986 4.259 + 1783TIP3 H159817 -0.321 2.999 4.350 + 1783TIP3 H259818 -0.271 2.971 4.213 + 1783TIP3 OH259819 -0.133 2.905 4.116 + 1783TIP3 H159820 -0.139 2.811 4.139 + 1783TIP3 H259821 -0.041 2.926 4.145 + 1783TIP3 OH259822 0.130 2.951 4.213 + 1783TIP3 H159823 0.168 2.867 4.184 + 1783TIP3 H259824 0.149 2.948 4.308 + 1783TIP3 OH259825 0.473 1.552 4.132 + 1783TIP3 H159826 0.410 1.481 4.156 + 1783TIP3 H259827 0.536 1.504 4.075 + 1784TIP3 OH259828 0.979 1.359 4.165 + 1784TIP3 H159829 1.043 1.395 4.102 + 1784TIP3 H259830 0.894 1.374 4.121 + 1784TIP3 OH259831 1.178 1.460 3.968 + 1784TIP3 H159832 1.247 1.414 3.918 + 1784TIP3 H259833 1.212 1.552 3.970 + 1784TIP3 OH259834 -0.297 1.417 3.874 + 1784TIP3 H159835 -0.391 1.401 3.850 + 1784TIP3 H259836 -0.261 1.327 3.877 + 1784TIP3 OH259837 -0.419 1.370 3.463 + 1784TIP3 H159838 -0.355 1.433 3.425 + 1784TIP3 H259839 -0.449 1.421 3.542 + 1784TIP3 OH259840 0.163 1.386 3.889 + 1784TIP3 H159841 0.250 1.426 3.873 + 1784TIP3 H259842 0.160 1.385 3.986 + 1784TIP3 OH259843 0.712 1.405 4.009 + 1784TIP3 H159844 0.744 1.383 3.921 + 1784TIP3 H259845 0.680 1.319 4.041 + 1784TIP3 OH259846 0.826 1.403 3.618 + 1784TIP3 H159847 0.743 1.452 3.601 + 1784TIP3 H259848 0.793 1.312 3.628 + 1784TIP3 OH259849 -0.393 2.960 3.595 + 1784TIP3 H159850 -0.454 2.949 3.521 + 1784TIP3 H259851 -0.392 3.056 3.603 + 1784TIP3 OH259852 -0.235 1.551 3.313 + 1784TIP3 H159853 -0.174 1.493 3.263 + 1784TIP3 H259854 -0.175 1.583 3.384 + 1784TIP3 OH259855 0.270 1.563 3.584 + 1784TIP3 H159856 0.309 1.509 3.655 + 1784TIP3 H259857 0.293 1.651 3.615 + 1785TIP3 OH259858 0.476 3.144 3.404 + 1785TIP3 H159859 0.573 3.145 3.401 + 1785TIP3 H259860 0.457 3.077 3.337 + 1785TIP3 OH259861 1.125 3.046 3.664 + 1785TIP3 H159862 1.103 2.961 3.621 + 1785TIP3 H259863 1.123 3.107 3.589 + 1785TIP3 OH259864 -0.249 3.055 3.273 + 1785TIP3 H159865 -0.269 3.083 3.363 + 1785TIP3 H259866 -0.170 2.998 3.286 + 1785TIP3 OH259867 2.479 2.291 3.935 + 1785TIP3 H159868 2.494 2.386 3.926 + 1785TIP3 H259869 2.424 2.272 3.858 + 1785TIP3 OH259870 2.368 2.199 4.253 + 1785TIP3 H159871 2.432 2.132 4.283 + 1785TIP3 H259872 2.388 2.202 4.158 + 1785TIP3 OH259873 2.743 2.505 4.038 + 1785TIP3 H159874 2.703 2.436 4.095 + 1785TIP3 H259875 2.777 2.563 4.109 + 1785TIP3 OH259876 1.702 2.648 4.253 + 1785TIP3 H159877 1.673 2.558 4.226 + 1785TIP3 H259878 1.798 2.634 4.247 + 1785TIP3 OH259879 1.392 2.002 3.783 + 1785TIP3 H159880 1.347 2.088 3.783 + 1785TIP3 H259881 1.326 1.947 3.738 + 1785TIP3 OH259882 1.473 2.238 3.980 + 1785TIP3 H159883 1.490 2.154 4.026 + 1785TIP3 H259884 1.548 2.244 3.921 + 1785TIP3 OH259885 2.448 3.044 4.112 + 1785TIP3 H159886 2.511 2.976 4.084 + 1785TIP3 H259887 2.421 3.014 4.201 + 1786TIP3 OH259888 2.190 2.450 4.286 + 1786TIP3 H159889 2.231 2.398 4.216 + 1786TIP3 H259890 2.272 2.492 4.323 + 1786TIP3 OH259891 2.533 1.942 4.326 + 1786TIP3 H159892 2.569 1.855 4.351 + 1786TIP3 H259893 2.540 1.938 4.229 + 1786TIP3 OH259894 1.845 1.720 4.044 + 1786TIP3 H159895 1.875 1.799 3.996 + 1786TIP3 H259896 1.821 1.663 3.969 + 1786TIP3 OH259897 2.659 1.781 3.872 + 1786TIP3 H159898 2.688 1.706 3.928 + 1786TIP3 H259899 2.731 1.786 3.808 + 1786TIP3 OH259900 1.554 1.985 4.100 + 1786TIP3 H159901 1.591 1.912 4.152 + 1786TIP3 H259902 1.550 1.943 4.012 + 1786TIP3 OH259903 2.052 2.121 4.052 + 1786TIP3 H159904 2.130 2.065 4.066 + 1786TIP3 H259905 2.005 2.068 3.985 + 1786TIP3 OH259906 2.488 2.576 3.793 + 1786TIP3 H159907 2.455 2.550 3.706 + 1786TIP3 H259908 2.441 2.659 3.810 + 1786TIP3 OH259909 2.834 1.657 4.068 + 1786TIP3 H159910 2.795 1.589 4.124 + 1786TIP3 H259911 2.871 1.716 4.136 + 1786TIP3 OH259912 1.770 1.803 4.294 + 1786TIP3 H159913 1.751 1.896 4.276 + 1786TIP3 H259914 1.774 1.763 4.205 + 1786TIP3 OH259915 1.461 2.545 3.627 + 1786TIP3 H159916 1.442 2.594 3.545 + 1786TIP3 H259917 1.477 2.616 3.692 + 1787TIP3 OH259918 2.815 2.637 4.258 + 1787TIP3 H159919 2.752 2.626 4.333 + 1787TIP3 H259920 2.883 2.692 4.298 + 1787TIP3 OH259921 2.159 1.370 4.199 + 1787TIP3 H159922 2.169 1.276 4.180 + 1787TIP3 H259923 2.066 1.380 4.223 + 1787TIP3 OH259924 2.637 2.884 3.967 + 1787TIP3 H159925 2.683 2.804 3.935 + 1787TIP3 H259926 2.703 2.953 3.945 + 1787TIP3 OH259927 2.783 2.670 3.818 + 1787TIP3 H159928 2.727 2.620 3.756 + 1787TIP3 H259929 2.779 2.609 3.895 + 1787TIP3 OH259930 2.362 2.250 3.643 + 1787TIP3 H159931 2.294 2.300 3.595 + 1787TIP3 H259932 2.433 2.244 3.577 + 1787TIP3 OH259933 2.389 2.063 3.349 + 1787TIP3 H159934 2.461 2.092 3.407 + 1787TIP3 H259935 2.436 2.001 3.291 + 1787TIP3 OH259936 2.712 2.244 3.750 + 1787TIP3 H159937 2.646 2.262 3.819 + 1787TIP3 H259938 2.772 2.183 3.797 + 1787TIP3 OH259939 1.869 2.320 3.929 + 1787TIP3 H159940 1.833 2.280 3.847 + 1787TIP3 H259941 1.933 2.253 3.957 + 1787TIP3 OH259942 1.969 2.626 4.163 + 1787TIP3 H159943 1.992 2.601 4.072 + 1787TIP3 H259944 2.056 2.639 4.204 + 1787TIP3 OH259945 1.975 2.185 4.314 + 1787TIP3 H159946 1.968 2.188 4.217 + 1787TIP3 H259947 1.922 2.264 4.339 + 1788TIP3 OH259948 2.606 2.190 3.494 + 1788TIP3 H159949 2.655 2.214 3.575 + 1788TIP3 H259950 2.656 2.242 3.426 + 1788TIP3 OH259951 2.356 2.848 3.852 + 1788TIP3 H159952 2.402 2.882 3.930 + 1788TIP3 H259953 2.306 2.925 3.822 + 1788TIP3 OH259954 2.951 1.359 3.447 + 1788TIP3 H159955 2.860 1.369 3.481 + 1788TIP3 H259956 2.984 1.450 3.453 + 1788TIP3 OH259957 1.759 2.199 3.686 + 1788TIP3 H159958 1.742 2.270 3.621 + 1788TIP3 H259959 1.704 2.128 3.652 + 1788TIP3 OH259960 3.099 2.784 3.292 + 1788TIP3 H159961 3.111 2.872 3.332 + 1788TIP3 H259962 3.182 2.738 3.315 + 1788TIP3 OH259963 1.384 2.736 4.241 + 1788TIP3 H159964 1.481 2.734 4.244 + 1788TIP3 H259965 1.364 2.819 4.285 + 1788TIP3 OH259966 2.311 3.120 3.701 + 1788TIP3 H159967 2.302 3.130 3.606 + 1788TIP3 H259968 2.310 3.211 3.733 + 1788TIP3 OH259969 1.689 3.033 3.862 + 1788TIP3 H159970 1.702 2.986 3.947 + 1788TIP3 H259971 1.605 2.993 3.832 + 1788TIP3 OH259972 2.638 3.053 3.409 + 1788TIP3 H159973 2.669 2.970 3.368 + 1788TIP3 H259974 2.629 3.026 3.503 + 1788TIP3 OH259975 2.579 3.010 3.693 + 1788TIP3 H159976 2.484 3.026 3.710 + 1788TIP3 H259977 2.594 2.937 3.754 + 1789TIP3 OH259978 1.904 1.451 4.294 + 1789TIP3 H159979 1.826 1.425 4.243 + 1789TIP3 H259980 1.892 1.546 4.304 + 1789TIP3 OH259981 2.764 2.302 3.296 + 1789TIP3 H159982 2.740 2.279 3.204 + 1789TIP3 H259983 2.860 2.316 3.286 + 1789TIP3 OH259984 2.326 1.673 3.345 + 1789TIP3 H159985 2.283 1.657 3.431 + 1789TIP3 H259986 2.286 1.603 3.291 + 1789TIP3 OH259987 1.892 1.957 3.883 + 1789TIP3 H159988 1.797 1.940 3.866 + 1789TIP3 H259989 1.930 1.929 3.796 + 1789TIP3 OH259990 2.456 2.017 3.771 + 1789TIP3 H159991 2.408 2.087 3.723 + 1789TIP3 H259992 2.519 1.986 3.704 + 1789TIP3 OH259993 2.525 1.954 4.044 + 1789TIP3 H159994 2.501 2.001 3.961 + 1789TIP3 H259995 2.554 1.870 4.001 + 1789TIP3 OH259996 1.971 1.720 3.236 + 1789TIP3 H159997 1.936 1.682 3.319 + 1789TIP3 H259998 1.891 1.730 3.182 + 1789TIP3 OH259999 1.318 1.709 3.945 + 1789TIP3 H160000 1.377 1.698 4.021 + 1789TIP3 H260001 1.365 1.666 3.872 + 1789TIP3 OH260002 1.475 1.749 3.515 + 1789TIP3 H160003 1.528 1.796 3.448 + 1789TIP3 H260004 1.403 1.813 3.530 + 1789TIP3 OH260005 2.161 1.729 4.008 + 1789TIP3 H160006 2.076 1.684 4.008 + 1789TIP3 H260007 2.219 1.660 4.045 + 1790TIP3 OH260008 1.623 1.834 3.854 + 1790TIP3 H160009 1.541 1.857 3.807 + 1790TIP3 H260010 1.653 1.754 3.807 + 1790TIP3 OH260011 1.985 1.870 3.626 + 1790TIP3 H160012 2.082 1.867 3.632 + 1790TIP3 H260013 1.968 1.924 3.547 + 1790TIP3 OH260014 2.581 1.606 4.256 + 1790TIP3 H160015 2.528 1.597 4.336 + 1790TIP3 H260016 2.526 1.563 4.188 + 1790TIP3 OH260017 1.831 1.993 3.399 + 1790TIP3 H160018 1.772 1.961 3.329 + 1790TIP3 H260019 1.913 2.009 3.348 + 1790TIP3 OH260020 2.260 1.933 4.207 + 1790TIP3 H160021 2.310 1.913 4.126 + 1790TIP3 H260022 2.275 1.850 4.256 + 1790TIP3 OH260023 1.801 1.605 3.788 + 1790TIP3 H160024 1.746 1.526 3.799 + 1790TIP3 H260025 1.881 1.569 3.748 + 1790TIP3 OH260026 2.172 2.455 3.581 + 1790TIP3 H160027 2.101 2.398 3.544 + 1790TIP3 H260028 2.161 2.444 3.677 + 1790TIP3 OH260029 2.596 1.734 3.355 + 1790TIP3 H160030 2.499 1.721 3.361 + 1790TIP3 H260031 2.614 1.798 3.426 + 1790TIP3 OH260032 2.663 1.913 3.561 + 1790TIP3 H160033 2.749 1.897 3.605 + 1790TIP3 H260034 2.677 2.000 3.519 + 1790TIP3 OH260035 1.680 2.364 4.172 + 1790TIP3 H160036 1.735 2.369 4.092 + 1790TIP3 H260037 1.704 2.279 4.209 + 1791TIP3 OH260038 2.420 2.585 3.476 + 1791TIP3 H160039 2.391 2.670 3.516 + 1791TIP3 H260040 2.346 2.526 3.501 + 1791TIP3 OH260041 3.124 1.910 3.536 + 1791TIP3 H160042 3.066 1.893 3.459 + 1791TIP3 H260043 3.136 2.006 3.525 + 1791TIP3 OH260044 2.956 2.784 3.553 + 1791TIP3 H160045 2.919 2.714 3.611 + 1791TIP3 H260046 2.997 2.732 3.483 + 1791TIP3 OH260047 2.648 2.325 4.238 + 1791TIP3 H160048 2.581 2.287 4.295 + 1791TIP3 H260049 2.691 2.246 4.199 + 1791TIP3 OH260050 1.931 2.714 3.877 + 1791TIP3 H160051 1.971 2.803 3.872 + 1791TIP3 H260052 1.838 2.733 3.862 + 1791TIP3 OH260053 1.530 2.195 3.352 + 1791TIP3 H160054 1.588 2.262 3.391 + 1791TIP3 H260055 1.442 2.223 3.383 + 1791TIP3 OH260056 2.114 2.486 3.874 + 1791TIP3 H160057 2.079 2.576 3.862 + 1791TIP3 H260058 2.034 2.436 3.894 + 1791TIP3 OH260059 1.975 3.006 3.813 + 1791TIP3 H160060 1.879 3.021 3.820 + 1791TIP3 H260061 2.010 3.094 3.839 + 1791TIP3 OH260062 2.694 2.627 3.341 + 1791TIP3 H160063 2.729 2.569 3.412 + 1791TIP3 H260064 2.600 2.607 3.352 + 1791TIP3 OH260065 3.123 3.075 3.394 + 1791TIP3 H160066 3.211 3.094 3.357 + 1791TIP3 H260067 3.113 3.158 3.442 + 1792TIP3 OH260068 2.787 2.481 3.573 + 1792TIP3 H160069 2.755 2.408 3.629 + 1792TIP3 H260070 2.883 2.475 3.586 + 1792TIP3 OH260071 2.116 2.722 3.198 + 1792TIP3 H160072 2.134 2.646 3.139 + 1792TIP3 H260073 2.068 2.677 3.270 + 1792TIP3 OH260074 1.994 2.673 3.467 + 1792TIP3 H160075 2.047 2.617 3.526 + 1792TIP3 H260076 2.011 2.763 3.500 + 1792TIP3 OH260077 1.682 2.416 3.506 + 1792TIP3 H160078 1.608 2.454 3.557 + 1792TIP3 H260079 1.728 2.496 3.475 + 1792TIP3 OH260080 2.499 1.593 3.617 + 1792TIP3 H160081 2.535 1.671 3.575 + 1792TIP3 H260082 2.503 1.613 3.713 + 1792TIP3 OH260083 2.296 2.842 3.529 + 1792TIP3 H160084 2.209 2.882 3.544 + 1792TIP3 H260085 2.321 2.876 3.442 + 1792TIP3 OH260086 2.245 1.812 3.732 + 1792TIP3 H160087 2.332 1.853 3.747 + 1792TIP3 H260088 2.228 1.775 3.821 + 1792TIP3 OH260089 2.016 2.942 3.529 + 1792TIP3 H160090 2.004 3.022 3.473 + 1792TIP3 H260091 1.998 2.977 3.618 + 1792TIP3 OH260092 1.886 1.609 3.475 + 1792TIP3 H160093 1.888 1.684 3.537 + 1792TIP3 H260094 1.966 1.560 3.503 + 1792TIP3 OH260095 2.757 2.087 4.142 + 1792TIP3 H160096 2.683 2.036 4.104 + 1792TIP3 H260097 2.816 2.013 4.172 + 1793TIP3 OH260098 1.724 2.697 3.379 + 1793TIP3 H160099 1.799 2.743 3.420 + 1793TIP3 H260100 1.771 2.646 3.312 + 1793TIP3 OH260101 1.537 1.914 3.296 + 1793TIP3 H160102 1.549 2.009 3.316 + 1793TIP3 H260103 1.452 1.914 3.249 + 1793TIP3 OH260104 2.890 3.068 4.315 + 1793TIP3 H160105 2.828 3.047 4.245 + 1793TIP3 H260106 2.975 3.032 4.286 + 1793TIP3 OH260107 1.621 1.417 4.173 + 1793TIP3 H160108 1.611 1.417 4.076 + 1793TIP3 H260109 1.596 1.326 4.196 + 1793TIP3 OH260110 1.520 2.767 3.800 + 1793TIP3 H160111 1.442 2.819 3.824 + 1793TIP3 H260112 1.557 2.820 3.727 + 1793TIP3 OH260113 2.336 2.888 3.247 + 1793TIP3 H160114 2.257 2.831 3.235 + 1793TIP3 H260115 2.403 2.829 3.207 + 1793TIP3 OH260116 2.819 2.881 3.267 + 1793TIP3 H160117 2.805 2.791 3.305 + 1793TIP3 H260118 2.872 2.861 3.188 + 1793TIP3 OH260119 1.877 2.468 3.228 + 1793TIP3 H160120 1.893 2.403 3.299 + 1793TIP3 H260121 1.960 2.459 3.177 + 1793TIP3 OH260122 2.408 2.601 3.191 + 1793TIP3 H160123 2.394 2.587 3.287 + 1793TIP3 H260124 2.397 2.508 3.160 + 1793TIP3 OH260125 1.990 2.270 3.466 + 1793TIP3 H160126 1.925 2.218 3.515 + 1793TIP3 H260127 2.017 2.206 3.398 + 1794TIP3 OH260128 2.081 2.076 3.287 + 1794TIP3 H160129 2.076 2.082 3.189 + 1794TIP3 H260130 2.177 2.070 3.301 + 1794TIP3 OH260131 3.030 2.327 3.218 + 1794TIP3 H160132 3.021 2.280 3.134 + 1794TIP3 H260133 3.024 2.420 3.189 + 1794TIP3 OH260134 2.057 3.198 3.398 + 1794TIP3 H160135 2.152 3.211 3.404 + 1794TIP3 H260136 2.039 3.239 3.312 + 1794TIP3 OH260137 1.448 2.636 3.351 + 1794TIP3 H160138 1.544 2.655 3.362 + 1794TIP3 H260139 1.450 2.558 3.292 + 1794TIP3 OH260140 1.352 3.154 3.821 + 1794TIP3 H160141 1.277 3.118 3.769 + 1794TIP3 H260142 1.359 3.088 3.893 + 1794TIP3 OH260143 1.388 2.956 4.019 + 1794TIP3 H160144 1.360 2.867 4.047 + 1794TIP3 H260145 1.413 2.992 4.106 + 1794TIP3 OH260146 3.165 3.099 4.273 + 1794TIP3 H160147 3.145 3.085 4.367 + 1794TIP3 H260148 3.262 3.097 4.276 + 1794TIP3 OH260149 3.073 2.463 3.613 + 1794TIP3 H160150 3.163 2.493 3.632 + 1794TIP3 H260151 3.061 2.398 3.685 + 1794TIP3 OH260152 3.119 2.258 3.812 + 1794TIP3 H160153 3.050 2.202 3.854 + 1794TIP3 H260154 3.186 2.267 3.884 + 1794TIP3 OH260155 3.087 2.490 4.327 + 1794TIP3 H160156 3.152 2.438 4.278 + 1794TIP3 H260157 3.095 2.578 4.289 + 1795TIP3 OH260158 3.145 2.203 3.468 + 1795TIP3 H160159 3.091 2.231 3.391 + 1795TIP3 H260160 3.130 2.277 3.529 + 1795TIP3 OH260161 2.971 1.959 3.294 + 1795TIP3 H160162 2.996 2.017 3.220 + 1795TIP3 H260163 2.945 1.877 3.249 + 1795TIP3 OH260164 2.909 2.071 3.893 + 1795TIP3 H160165 2.901 1.976 3.876 + 1795TIP3 H260166 2.871 2.079 3.982 + 1795TIP3 OH260167 1.394 2.253 4.261 + 1795TIP3 H160168 1.427 2.284 4.175 + 1795TIP3 H260169 1.473 2.258 4.318 + 1795TIP3 OH260170 2.918 1.692 3.213 + 1795TIP3 H160171 2.973 1.644 3.277 + 1795TIP3 H260172 2.835 1.642 3.212 + 1795TIP3 OH260173 2.901 1.821 3.707 + 1795TIP3 H160174 2.922 1.726 3.714 + 1795TIP3 H260175 2.983 1.854 3.666 + 1795TIP3 OH260176 2.920 1.892 4.221 + 1795TIP3 H160177 3.015 1.883 4.238 + 1795TIP3 H260178 2.881 1.863 4.305 + 1795TIP3 OH260179 2.944 1.540 3.710 + 1795TIP3 H160180 2.941 1.508 3.801 + 1795TIP3 H260181 2.864 1.495 3.674 + 1795TIP3 OH260182 1.467 1.672 4.194 + 1795TIP3 H160183 1.495 1.579 4.201 + 1795TIP3 H260184 1.531 1.712 4.255 + 1795TIP3 OH260185 1.313 1.958 4.304 + 1795TIP3 H160186 1.352 1.921 4.223 + 1795TIP3 H260187 1.339 2.052 4.297 + 1796TIP3 OH260188 3.141 1.591 3.374 + 1796TIP3 H160189 3.172 1.510 3.330 + 1796TIP3 H260190 3.223 1.642 3.383 + 1796TIP3 OH260191 1.365 1.566 3.696 + 1796TIP3 H160192 1.271 1.567 3.671 + 1796TIP3 H260193 1.407 1.623 3.629 + 1796TIP3 OH260194 2.828 3.091 3.908 + 1796TIP3 H160195 2.871 3.069 3.823 + 1796TIP3 H260196 2.900 3.135 3.954 + 1796TIP3 OH260197 1.531 2.990 4.263 + 1796TIP3 H160198 1.568 2.997 4.354 + 1796TIP3 H260199 1.615 2.974 4.214 + 1796TIP3 OH260200 1.753 2.906 4.116 + 1796TIP3 H160201 1.742 2.812 4.141 + 1796TIP3 H260202 1.844 2.924 4.147 + 1796TIP3 OH260203 2.018 2.953 4.213 + 1796TIP3 H160204 2.055 2.868 4.185 + 1796TIP3 H260205 2.033 2.950 4.308 + 1796TIP3 OH260206 2.816 1.374 4.145 + 1796TIP3 H160207 2.898 1.404 4.102 + 1796TIP3 H260208 2.749 1.385 4.075 + 1796TIP3 OH260209 3.069 1.453 3.979 + 1796TIP3 H160210 3.131 1.419 3.913 + 1796TIP3 H260211 3.086 1.549 3.978 + 1796TIP3 OH260212 1.594 1.416 3.889 + 1796TIP3 H160213 1.508 1.402 3.845 + 1796TIP3 H260214 1.637 1.329 3.874 + 1796TIP3 OH260215 1.477 1.364 3.477 + 1796TIP3 H160216 1.528 1.430 3.426 + 1796TIP3 H260217 1.436 1.419 3.545 + 1797TIP3 OH260218 2.054 1.410 3.893 + 1797TIP3 H160219 2.149 1.424 3.879 + 1797TIP3 H260220 2.055 1.377 3.983 + 1797TIP3 OH260221 2.711 1.407 3.606 + 1797TIP3 H160222 2.628 1.459 3.607 + 1797TIP3 H260223 2.679 1.323 3.643 + 1797TIP3 OH260224 1.495 2.960 3.594 + 1797TIP3 H160225 1.432 2.947 3.522 + 1797TIP3 H260226 1.492 3.056 3.602 + 1797TIP3 OH260227 1.649 1.547 3.322 + 1797TIP3 H160228 1.708 1.491 3.270 + 1797TIP3 H260229 1.709 1.579 3.391 + 1797TIP3 OH260230 2.153 1.564 3.589 + 1797TIP3 H160231 2.192 1.496 3.646 + 1797TIP3 H260232 2.186 1.646 3.630 + 1797TIP3 OH260233 2.365 3.152 3.392 + 1797TIP3 H160234 2.460 3.138 3.402 + 1797TIP3 H260235 2.340 3.076 3.337 + 1797TIP3 OH260236 2.996 3.060 3.667 + 1797TIP3 H160237 2.981 2.974 3.621 + 1797TIP3 H260238 2.999 3.122 3.593 + 1797TIP3 OH260239 1.639 3.056 3.273 + 1797TIP3 H160240 1.614 3.082 3.363 + 1797TIP3 H260241 1.714 2.997 3.287 + 1797TIP3 OH260242 4.267 2.212 4.209 + 1797TIP3 H160243 4.252 2.169 4.294 + 1797TIP3 H260244 4.220 2.154 4.147 + 1797TIP3 OH260245 3.583 2.650 4.246 + 1797TIP3 H160246 3.558 2.558 4.224 + 1797TIP3 H260247 3.680 2.636 4.254 + 1798TIP3 OH260248 3.281 2.001 3.776 + 1798TIP3 H160249 3.236 2.087 3.787 + 1798TIP3 H260250 3.210 1.945 3.744 + 1798TIP3 OH260251 3.355 2.235 3.974 + 1798TIP3 H160252 3.376 2.157 4.029 + 1798TIP3 H260253 3.438 2.247 3.927 + 1798TIP3 OH260254 4.063 2.428 4.283 + 1798TIP3 H160255 4.116 2.385 4.214 + 1798TIP3 H260256 4.136 2.477 4.327 + 1798TIP3 OH260257 3.741 1.716 4.041 + 1798TIP3 H160258 3.753 1.803 3.998 + 1798TIP3 H260259 3.705 1.666 3.965 + 1798TIP3 OH260260 3.436 1.986 4.099 + 1798TIP3 H160261 3.476 1.919 4.156 + 1798TIP3 H260262 3.433 1.939 4.014 + 1798TIP3 OH260263 3.944 2.124 4.053 + 1798TIP3 H160264 4.015 2.063 4.081 + 1798TIP3 H260265 3.894 2.066 3.993 + 1798TIP3 OH260266 3.664 1.809 4.300 + 1798TIP3 H160267 3.646 1.901 4.280 + 1798TIP3 H260268 3.656 1.765 4.214 + 1798TIP3 OH260269 3.348 2.545 3.626 + 1798TIP3 H160270 3.325 2.596 3.547 + 1798TIP3 H260271 3.364 2.614 3.694 + 1798TIP3 OH260272 4.035 1.354 4.176 + 1798TIP3 H160273 4.025 1.257 4.182 + 1798TIP3 H260274 3.954 1.385 4.220 + 1798TIP3 OH260275 4.266 2.230 3.631 + 1798TIP3 H160276 4.198 2.298 3.617 + 1798TIP3 H260277 4.330 2.254 3.564 + 1799TIP3 OH260278 4.291 2.078 3.351 + 1799TIP3 H160279 4.366 2.072 3.411 + 1799TIP3 H260280 4.295 1.997 3.299 + 1799TIP3 OH260281 3.758 2.321 3.927 + 1799TIP3 H160282 3.724 2.277 3.847 + 1799TIP3 H260283 3.820 2.254 3.962 + 1799TIP3 OH260284 3.855 2.632 4.155 + 1799TIP3 H160285 3.893 2.592 4.075 + 1799TIP3 H260286 3.932 2.643 4.213 + 1799TIP3 OH260287 3.790 2.185 4.281 + 1799TIP3 H160288 3.849 2.196 4.204 + 1799TIP3 H260289 3.815 2.259 4.339 + 1799TIP3 OH260290 4.249 2.842 3.846 + 1799TIP3 H160291 4.300 2.887 3.917 + 1799TIP3 H260292 4.200 2.916 3.808 + 1799TIP3 OH260293 3.651 2.193 3.680 + 1799TIP3 H160294 3.629 2.269 3.623 + 1799TIP3 H260295 3.584 2.129 3.654 + 1799TIP3 OH260296 3.270 2.739 4.232 + 1799TIP3 H160297 3.365 2.731 4.245 + 1799TIP3 H260298 3.249 2.815 4.288 + 1799TIP3 OH260299 4.166 3.128 3.684 + 1799TIP3 H160300 4.217 3.124 3.602 + 1799TIP3 H260301 4.206 3.202 3.732 + 1799TIP3 OH260302 3.573 3.031 3.863 + 1799TIP3 H160303 3.592 2.987 3.949 + 1799TIP3 H260304 3.488 2.991 3.840 + 1799TIP3 OH260305 3.790 1.444 4.290 + 1799TIP3 H160306 3.706 1.434 4.243 + 1799TIP3 H260307 3.794 1.540 4.308 + 1800TIP3 OH260308 4.233 1.678 3.349 + 1800TIP3 H160309 4.173 1.664 3.423 + 1800TIP3 H260310 4.201 1.611 3.287 + 1800TIP3 OH260311 3.777 1.952 3.884 + 1800TIP3 H160312 3.681 1.942 3.869 + 1800TIP3 H260313 3.810 1.929 3.795 + 1800TIP3 OH260314 4.279 1.999 3.833 + 1800TIP3 H160315 4.271 2.093 3.811 + 1800TIP3 H260316 4.371 1.992 3.864 + 1800TIP3 OH260317 3.865 1.717 3.235 + 1800TIP3 H160318 3.823 1.684 3.317 + 1800TIP3 H260319 3.787 1.736 3.180 + 1800TIP3 OH260320 3.210 1.719 3.939 + 1800TIP3 H160321 3.257 1.699 4.022 + 1800TIP3 H260322 3.251 1.661 3.873 + 1800TIP3 OH260323 3.360 1.747 3.512 + 1800TIP3 H160324 3.413 1.797 3.447 + 1800TIP3 H260325 3.290 1.812 3.532 + 1800TIP3 OH260326 4.045 1.696 3.986 + 1800TIP3 H160327 3.950 1.697 4.009 + 1800TIP3 H260328 4.085 1.698 4.073 + 1800TIP3 OH260329 3.511 1.834 3.852 + 1800TIP3 H160330 3.426 1.859 3.812 + 1800TIP3 H260331 3.535 1.753 3.803 + 1800TIP3 OH260332 3.874 1.860 3.618 + 1800TIP3 H160333 3.969 1.880 3.624 + 1800TIP3 H260334 3.843 1.922 3.549 + 1800TIP3 OH260335 3.723 1.988 3.398 + 1800TIP3 H160336 3.661 1.963 3.328 + 1800TIP3 H260337 3.803 2.004 3.346 + 1801TIP3 OH260338 4.131 1.944 4.152 + 1801TIP3 H160339 4.198 1.901 4.097 + 1801TIP3 H260340 4.150 1.906 4.240 + 1801TIP3 OH260341 3.685 1.604 3.784 + 1801TIP3 H160342 3.626 1.528 3.800 + 1801TIP3 H260343 3.763 1.561 3.747 + 1801TIP3 OH260344 4.069 2.437 3.585 + 1801TIP3 H160345 3.993 2.387 3.549 + 1801TIP3 H260346 4.047 2.444 3.681 + 1801TIP3 OH260347 3.563 2.355 4.173 + 1801TIP3 H160348 3.625 2.369 4.099 + 1801TIP3 H260349 3.609 2.285 4.223 + 1801TIP3 OH260350 4.287 2.574 3.483 + 1801TIP3 H160351 4.262 2.664 3.513 + 1801TIP3 H260352 4.210 2.523 3.515 + 1801TIP3 OH260353 3.816 2.713 3.865 + 1801TIP3 H160354 3.858 2.799 3.876 + 1801TIP3 H260355 3.722 2.736 3.867 + 1801TIP3 OH260356 3.415 2.195 3.350 + 1801TIP3 H160357 3.473 2.262 3.391 + 1801TIP3 H260358 3.328 2.220 3.386 + 1801TIP3 OH260359 3.994 2.482 3.857 + 1801TIP3 H160360 3.965 2.575 3.860 + 1801TIP3 H260361 3.916 2.436 3.891 + 1801TIP3 OH260362 3.860 3.008 3.792 + 1801TIP3 H160363 3.766 3.018 3.815 + 1801TIP3 H260364 3.899 3.088 3.832 + 1801TIP3 OH260365 3.993 2.733 3.203 + 1801TIP3 H160366 4.023 2.671 3.133 + 1801TIP3 H260367 3.960 2.671 3.269 + 1802TIP3 OH260368 3.876 2.677 3.484 + 1802TIP3 H160369 3.930 2.618 3.537 + 1802TIP3 H260370 3.911 2.764 3.507 + 1802TIP3 OH260371 3.565 2.414 3.504 + 1802TIP3 H160372 3.494 2.455 3.559 + 1802TIP3 H260373 3.615 2.493 3.477 + 1802TIP3 OH260374 4.170 2.832 3.521 + 1802TIP3 H160375 4.101 2.894 3.545 + 1802TIP3 H260376 4.212 2.874 3.445 + 1802TIP3 OH260377 4.141 1.795 3.726 + 1802TIP3 H160378 4.202 1.865 3.758 + 1802TIP3 H260379 4.101 1.772 3.812 + 1802TIP3 OH260380 4.191 1.505 3.844 + 1802TIP3 H160381 4.165 1.582 3.898 + 1802TIP3 H260382 4.271 1.538 3.799 + 1802TIP3 OH260383 3.890 2.989 3.513 + 1802TIP3 H160384 3.965 3.048 3.507 + 1802TIP3 H260385 3.874 2.989 3.610 + 1802TIP3 OH260386 3.769 1.610 3.472 + 1802TIP3 H160387 3.768 1.685 3.534 + 1802TIP3 H260388 3.849 1.562 3.498 + 1802TIP3 OH260389 3.611 2.701 3.378 + 1802TIP3 H160390 3.689 2.736 3.426 + 1802TIP3 H260391 3.657 2.647 3.312 + 1802TIP3 OH260392 3.424 1.915 3.293 + 1802TIP3 H160393 3.435 2.010 3.316 + 1802TIP3 H260394 3.336 1.914 3.253 + 1802TIP3 OH260395 3.516 1.413 4.170 + 1802TIP3 H160396 3.498 1.419 4.074 + 1802TIP3 H260397 3.473 1.330 4.195 + 1803TIP3 OH260398 3.401 2.765 3.795 + 1803TIP3 H160399 3.328 2.822 3.825 + 1803TIP3 H260400 3.444 2.821 3.728 + 1803TIP3 OH260401 4.228 2.887 3.242 + 1803TIP3 H160402 4.147 2.834 3.226 + 1803TIP3 H260403 4.293 2.821 3.214 + 1803TIP3 OH260404 3.757 2.471 3.234 + 1803TIP3 H160405 3.778 2.405 3.301 + 1803TIP3 H260406 3.838 2.465 3.178 + 1803TIP3 OH260407 4.261 2.600 3.188 + 1803TIP3 H160408 4.276 2.601 3.284 + 1803TIP3 H260409 4.242 2.506 3.172 + 1803TIP3 OH260410 3.872 2.269 3.462 + 1803TIP3 H160411 3.808 2.218 3.515 + 1803TIP3 H260412 3.901 2.202 3.398 + 1803TIP3 OH260413 3.979 2.070 3.288 + 1803TIP3 H160414 3.969 2.079 3.191 + 1803TIP3 H260415 4.074 2.088 3.299 + 1803TIP3 OH260416 3.333 2.641 3.345 + 1803TIP3 H160417 3.428 2.654 3.363 + 1803TIP3 H260418 3.334 2.557 3.293 + 1803TIP3 OH260419 3.238 3.144 3.810 + 1803TIP3 H160420 3.151 3.118 3.775 + 1803TIP3 H260421 3.244 3.087 3.889 + 1803TIP3 OH260422 3.274 2.955 4.018 + 1803TIP3 H160423 3.248 2.867 4.049 + 1803TIP3 H260424 3.301 2.992 4.104 + 1803TIP3 OH260425 3.280 2.257 4.262 + 1803TIP3 H160426 3.316 2.286 4.177 + 1803TIP3 H260427 3.359 2.256 4.319 + 1804TIP3 OH260428 3.355 1.674 4.193 + 1804TIP3 H160429 3.381 1.582 4.204 + 1804TIP3 H260430 3.412 1.717 4.258 + 1804TIP3 OH260431 3.197 1.959 4.304 + 1804TIP3 H160432 3.235 1.922 4.223 + 1804TIP3 H260433 3.223 2.053 4.297 + 1804TIP3 OH260434 3.251 1.561 3.694 + 1804TIP3 H160435 3.156 1.565 3.674 + 1804TIP3 H260436 3.290 1.623 3.628 + 1804TIP3 OH260437 3.418 2.994 4.261 + 1804TIP3 H160438 3.451 2.998 4.353 + 1804TIP3 H260439 3.502 2.974 4.215 + 1804TIP3 OH260440 3.640 2.904 4.112 + 1804TIP3 H160441 3.627 2.812 4.142 + 1804TIP3 H260442 3.729 2.923 4.148 + 1804TIP3 OH260443 3.900 2.950 4.213 + 1804TIP3 H160444 3.942 2.867 4.188 + 1804TIP3 H260445 3.921 2.954 4.307 + 1804TIP3 OH260446 4.268 1.521 4.133 + 1804TIP3 H160447 4.190 1.468 4.158 + 1804TIP3 H260448 4.298 1.476 4.054 + 1804TIP3 OH260449 3.482 1.417 3.886 + 1804TIP3 H160450 3.395 1.403 3.844 + 1804TIP3 H260451 3.522 1.329 3.873 + 1804TIP3 OH260452 3.364 1.364 3.477 + 1804TIP3 H160453 3.411 1.432 3.426 + 1804TIP3 H260454 3.320 1.417 3.546 + 1804TIP3 OH260455 3.935 1.393 3.885 + 1804TIP3 H160456 4.026 1.427 3.874 + 1804TIP3 H260457 3.931 1.385 3.981 + 1805TIP3 OH260458 3.381 2.960 3.583 + 1805TIP3 H160459 3.310 2.947 3.519 + 1805TIP3 H260460 3.371 3.054 3.605 + 1805TIP3 OH260461 3.533 1.548 3.319 + 1805TIP3 H160462 3.594 1.491 3.269 + 1805TIP3 H260463 3.591 1.581 3.389 + 1805TIP3 OH260464 4.068 1.566 3.577 + 1805TIP3 H160465 4.068 1.506 3.653 + 1805TIP3 H260466 4.058 1.652 3.620 + 1805TIP3 OH260467 4.232 3.138 3.391 + 1805TIP3 H160468 4.323 3.173 3.391 + 1805TIP3 H260469 4.237 3.068 3.324 + 1805TIP3 OH260470 3.530 3.062 3.276 + 1805TIP3 H160471 3.501 3.077 3.367 + 1805TIP3 H260472 3.590 2.987 3.286 + 1805TIP3 OH260473 -3.162 4.193 3.895 + 1805TIP3 H160474 -3.180 4.286 3.914 + 1805TIP3 H260475 -3.239 4.168 3.842 + 1805TIP3 OH260476 -3.301 4.120 4.252 + 1805TIP3 H160477 -3.277 4.045 4.308 + 1805TIP3 H260478 -3.286 4.086 4.163 + 1805TIP3 OH260479 -4.216 3.905 3.664 + 1805TIP3 H160480 -4.245 3.990 3.699 + 1805TIP3 H260481 -4.300 3.858 3.656 + 1805TIP3 OH260482 -4.194 4.118 3.958 + 1805TIP3 H160483 -4.185 4.046 4.023 + 1805TIP3 H260484 -4.102 4.129 3.932 + 1805TIP3 OH260485 -3.119 3.817 4.323 + 1805TIP3 H160486 -3.075 3.732 4.342 + 1805TIP3 H260487 -3.111 3.823 4.226 + 1806TIP3 OH260488 -3.800 3.601 4.038 + 1806TIP3 H160489 -3.788 3.688 3.997 + 1806TIP3 H260490 -3.840 3.550 3.965 + 1806TIP3 OH260491 -3.017 3.623 3.865 + 1806TIP3 H160492 -2.965 3.583 3.938 + 1806TIP3 H260493 -2.947 3.668 3.817 + 1806TIP3 OH260494 -4.121 3.872 4.096 + 1806TIP3 H160495 -4.082 3.822 4.168 + 1806TIP3 H260496 -4.105 3.813 4.020 + 1806TIP3 OH260497 -3.601 4.013 4.058 + 1806TIP3 H160498 -3.528 3.954 4.086 + 1806TIP3 H260499 -3.650 3.955 3.997 + 1806TIP3 OH260500 -2.843 3.565 4.067 + 1806TIP3 H160501 -2.844 3.475 4.107 + 1806TIP3 H260502 -2.791 3.612 4.135 + 1806TIP3 OH260503 -3.863 3.711 4.296 + 1806TIP3 H160504 -3.909 3.793 4.278 + 1806TIP3 H260505 -3.893 3.651 4.226 + 1806TIP3 OH260506 -3.508 3.240 4.178 + 1806TIP3 H160507 -3.517 3.144 4.183 + 1806TIP3 H260508 -3.592 3.269 4.220 + 1806TIP3 OH260509 -3.309 4.144 3.636 + 1806TIP3 H160510 -3.372 4.180 3.573 + 1806TIP3 H260511 -3.230 4.133 3.580 + 1806TIP3 OH260512 -3.267 3.943 3.353 + 1806TIP3 H160513 -3.195 3.978 3.408 + 1806TIP3 H260514 -3.217 3.892 3.288 + 1806TIP3 OH260515 -2.937 4.141 3.738 + 1806TIP3 H160516 -3.003 4.162 3.807 + 1806TIP3 H260517 -2.871 4.090 3.789 + 1807TIP3 OH260518 -3.794 4.211 3.934 + 1807TIP3 H160519 -3.807 4.182 3.842 + 1807TIP3 H260520 -3.712 4.163 3.958 + 1807TIP3 OH260521 -3.766 4.104 4.281 + 1807TIP3 H160522 -3.697 4.080 4.217 + 1807TIP3 H260523 -3.715 4.136 4.357 + 1807TIP3 OH260524 -3.055 4.073 3.501 + 1807TIP3 H160525 -2.999 4.101 3.578 + 1807TIP3 H260526 -3.008 4.119 3.427 + 1807TIP3 OH260527 -2.706 3.246 3.443 + 1807TIP3 H160528 -2.793 3.256 3.486 + 1807TIP3 H260529 -2.670 3.336 3.450 + 1807TIP3 OH260530 -3.899 4.089 3.682 + 1807TIP3 H160531 -3.914 4.165 3.622 + 1807TIP3 H260532 -3.959 4.022 3.647 + 1807TIP3 OH260533 -3.747 3.330 4.284 + 1807TIP3 H160534 -3.834 3.308 4.246 + 1807TIP3 H260535 -3.764 3.421 4.315 + 1807TIP3 OH260536 -2.916 4.176 3.295 + 1807TIP3 H160537 -2.921 4.159 3.200 + 1807TIP3 H260538 -2.828 4.216 3.303 + 1807TIP3 OH260539 -3.329 3.557 3.345 + 1807TIP3 H160540 -3.378 3.546 3.427 + 1807TIP3 H260541 -3.371 3.489 3.289 + 1807TIP3 OH260542 -3.768 3.836 3.882 + 1807TIP3 H160543 -3.863 3.830 3.865 + 1807TIP3 H260544 -3.732 3.815 3.794 + 1807TIP3 OH260545 -3.207 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3.579 3.530 + 1817TIP3 H260832 -1.800 3.454 3.500 + 1817TIP3 OH260833 -1.023 3.958 4.132 + 1817TIP3 H160834 -1.094 3.922 4.074 + 1817TIP3 H260835 -0.970 3.879 4.157 + 1817TIP3 OH260836 -2.235 3.800 3.294 + 1817TIP3 H160837 -2.221 3.895 3.313 + 1817TIP3 H260838 -2.321 3.800 3.250 + 1817TIP3 OH260839 -2.141 3.299 4.171 + 1817TIP3 H160840 -2.161 3.303 4.075 + 1817TIP3 H260841 -2.179 3.215 4.198 + 1817TIP3 OH260842 -1.789 4.168 3.458 + 1817TIP3 H160843 -1.840 4.116 3.521 + 1817TIP3 H260844 -1.757 4.099 3.396 + 1817TIP3 OH260845 -1.689 3.955 3.288 + 1817TIP3 H160846 -1.690 3.969 3.192 + 1817TIP3 H260847 -1.594 3.964 3.307 + 1818TIP3 OH260848 -0.759 4.185 3.212 + 1818TIP3 H160849 -0.772 4.176 3.116 + 1818TIP3 H260850 -0.761 4.282 3.225 + 1818TIP3 OH260851 -0.675 4.349 3.632 + 1818TIP3 H160852 -0.580 4.356 3.645 + 1818TIP3 H260853 -0.700 4.280 3.696 + 1818TIP3 OH260854 -0.643 4.133 3.813 + 1818TIP3 H160855 -0.722 4.089 3.850 + 1818TIP3 H260856 -0.590 4.152 3.893 + 1818TIP3 OH260857 -0.624 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3.603 4.259 + 1819TIP3 OH260884 -2.460 3.845 4.304 + 1819TIP3 H160885 -2.417 3.810 4.224 + 1819TIP3 H260886 -2.434 3.939 4.300 + 1819TIP3 OH260887 -0.634 3.479 3.368 + 1819TIP3 H160888 -0.599 3.397 3.329 + 1819TIP3 H260889 -0.552 3.529 3.385 + 1819TIP3 OH260890 -2.405 3.445 3.691 + 1819TIP3 H160891 -2.500 3.452 3.674 + 1819TIP3 H260892 -2.366 3.509 3.628 + 1819TIP3 OH260893 -0.926 3.278 4.153 + 1819TIP3 H160894 -0.844 3.293 4.104 + 1819TIP3 H260895 -0.991 3.260 4.085 + 1819TIP3 OH260896 -0.709 3.340 3.964 + 1819TIP3 H160897 -0.635 3.304 3.910 + 1819TIP3 H260898 -0.678 3.432 3.977 + 1819TIP3 OH260899 -2.175 3.301 3.882 + 1819TIP3 H160900 -2.263 3.286 3.841 + 1819TIP3 H260901 -2.136 3.212 3.875 + 1819TIP3 OH260902 -2.295 3.250 3.477 + 1819TIP3 H160903 -2.244 3.316 3.426 + 1819TIP3 H260904 -2.336 3.304 3.546 + 1819TIP3 OH260905 -1.228 3.298 3.985 + 1819TIP3 H160906 -1.147 3.288 3.933 + 1819TIP3 H260907 -1.217 3.234 4.057 + 1820TIP3 OH260908 -1.058 3.288 3.613 + 1820TIP3 H160909 -1.137 3.346 3.607 + 1820TIP3 H260910 -1.098 3.201 3.628 + 1820TIP3 OH260911 -2.123 3.432 3.321 + 1820TIP3 H160912 -2.062 3.377 3.269 + 1820TIP3 H260913 -2.063 3.466 3.390 + 1820TIP3 OH260914 -1.621 3.458 3.590 + 1820TIP3 H160915 -1.568 3.393 3.638 + 1820TIP3 H260916 -1.589 3.543 3.625 + 1820TIP3 OH260917 0.610 4.194 3.893 + 1820TIP3 H160918 0.591 4.286 3.915 + 1820TIP3 H260919 0.532 4.167 3.843 + 1820TIP3 OH260920 0.468 4.120 4.249 + 1820TIP3 H160921 0.492 4.051 4.313 + 1820TIP3 H260922 0.486 4.081 4.164 + 1820TIP3 OH260923 -0.491 3.888 3.777 + 1820TIP3 H160924 -0.537 3.973 3.789 + 1820TIP3 H260925 -0.562 3.833 3.742 + 1820TIP3 OH260926 -0.399 4.130 3.973 + 1820TIP3 H160927 -0.398 4.056 4.036 + 1820TIP3 H260928 -0.320 4.110 3.922 + 1820TIP3 OH260929 0.655 3.815 4.322 + 1820TIP3 H160930 0.696 3.729 4.342 + 1820TIP3 H260931 0.662 3.820 4.225 + 1820TIP3 OH260932 -0.037 3.603 4.042 + 1820TIP3 H160933 -0.017 3.688 3.999 + 1820TIP3 H260934 -0.068 3.552 3.965 + 1820TIP3 OH260935 0.754 3.622 3.865 + 1820TIP3 H160936 0.807 3.583 3.939 + 1820TIP3 H260937 0.825 3.668 3.817 + 1821TIP3 OH260938 -0.340 3.868 4.099 + 1821TIP3 H160939 -0.292 3.809 4.157 + 1821TIP3 H260940 -0.335 3.821 4.014 + 1821TIP3 OH260941 0.173 4.015 4.056 + 1821TIP3 H160942 0.243 3.955 4.086 + 1821TIP3 H260943 0.123 3.957 3.995 + 1821TIP3 OH260944 0.931 3.562 4.067 + 1821TIP3 H160945 0.927 3.474 4.111 + 1821TIP3 H260946 0.980 3.611 4.135 + 1821TIP3 OH260947 -0.113 3.693 4.297 + 1821TIP3 H160948 -0.122 3.787 4.278 + 1821TIP3 H260949 -0.112 3.651 4.209 + 1821TIP3 OH260950 0.260 3.241 4.176 + 1821TIP3 H160951 0.258 3.144 4.183 + 1821TIP3 H260952 0.178 3.266 4.224 + 1821TIP3 OH260953 0.462 4.143 3.636 + 1821TIP3 H160954 0.400 4.182 3.574 + 1821TIP3 H260955 0.541 4.133 3.579 + 1821TIP3 OH260956 0.503 3.945 3.352 + 1821TIP3 H160957 0.576 3.978 3.408 + 1821TIP3 H260958 0.553 3.892 3.288 + 1821TIP3 OH260959 0.835 4.142 3.737 + 1821TIP3 H160960 0.768 4.162 3.806 + 1821TIP3 H260961 0.900 4.090 3.789 + 1821TIP3 OH260962 -0.027 4.205 3.937 + 1821TIP3 H160963 -0.038 4.181 3.843 + 1821TIP3 H260964 0.058 4.165 3.958 + 1821TIP3 OH260965 0.008 4.083 4.284 + 1821TIP3 H160966 0.076 4.084 4.215 + 1821TIP3 H260967 0.045 4.138 4.354 + 1822TIP3 OH260968 0.717 4.074 3.500 + 1822TIP3 H160969 0.772 4.102 3.577 + 1822TIP3 H260970 0.763 4.121 3.426 + 1822TIP3 OH260971 1.066 3.247 3.444 + 1822TIP3 H160972 0.978 3.256 3.485 + 1822TIP3 H260973 1.101 3.337 3.451 + 1822TIP3 OH260974 -0.123 4.089 3.680 + 1822TIP3 H160975 -0.142 4.166 3.623 + 1822TIP3 H260976 -0.187 4.024 3.649 + 1822TIP3 OH260977 0.015 3.329 4.293 + 1822TIP3 H160978 -0.067 3.326 4.240 + 1822TIP3 H260979 0.028 3.425 4.308 + 1822TIP3 OH260980 0.853 4.178 3.290 + 1822TIP3 H160981 0.852 4.152 3.197 + 1822TIP3 H260982 0.942 4.216 3.299 + 1822TIP3 OH260983 0.441 3.558 3.344 + 1822TIP3 H160984 0.392 3.546 3.427 + 1822TIP3 H260985 0.400 3.489 3.289 + 1822TIP3 OH260986 0.005 3.835 3.883 + 1822TIP3 H160987 -0.090 3.828 3.867 + 1822TIP3 H260988 0.040 3.814 3.795 + 1822TIP3 OH260989 0.565 3.898 3.764 + 1822TIP3 H160990 0.520 3.974 3.725 + 1822TIP3 H260991 0.633 3.878 3.697 + 1822TIP3 OH260992 0.643 3.832 4.043 + 1822TIP3 H160993 0.617 3.886 3.965 + 1822TIP3 H260994 0.666 3.749 3.997 + 1822TIP3 OH260995 0.084 3.605 3.235 + 1822TIP3 H160996 0.049 3.568 3.319 + 1822TIP3 H260997 0.004 3.613 3.181 + 1823TIP3 OH260998 -0.569 3.591 3.942 + 1823TIP3 H160999 -0.512 3.589 4.022 + 1823TIP3 H261000 -0.514 3.549 3.874 + 1823TIP3 OH261001 -0.415 3.632 3.512 + 1823TIP3 H161002 -0.358 3.681 3.449 + 1823TIP3 H261003 -0.483 3.699 3.531 + 1823TIP3 OH261004 0.272 3.597 3.982 + 1823TIP3 H161005 0.180 3.589 4.011 + 1823TIP3 H261006 0.321 3.575 4.063 + 1823TIP3 OH261007 -0.264 3.717 3.854 + 1823TIP3 H161008 -0.345 3.745 3.807 + 1823TIP3 H261009 -0.234 3.639 3.803 + 1823TIP3 OH261010 0.101 3.748 3.619 + 1823TIP3 H161011 0.198 3.757 3.628 + 1823TIP3 H261012 0.078 3.812 3.549 + 1823TIP3 OH261013 0.714 3.461 4.280 + 1823TIP3 H161014 0.682 3.495 4.365 + 1823TIP3 H261015 0.638 3.470 4.221 + 1823TIP3 OH261016 -0.057 3.878 3.398 + 1823TIP3 H161017 -0.112 3.843 3.326 + 1823TIP3 H261018 0.026 3.896 3.351 + 1823TIP3 OH261019 0.366 3.830 4.184 + 1823TIP3 H161020 0.446 3.803 4.136 + 1823TIP3 H261021 0.373 3.778 4.265 + 1823TIP3 OH261022 -0.087 3.491 3.784 + 1823TIP3 H161023 -0.140 3.411 3.800 + 1823TIP3 H261024 -0.006 3.454 3.747 + 1823TIP3 OH261025 0.250 4.365 3.602 + 1823TIP3 H161026 0.212 4.297 3.544 + 1823TIP3 H261027 0.299 4.318 3.669 + 1824TIP3 OH261028 0.710 3.618 3.356 + 1824TIP3 H161029 0.611 3.614 3.355 + 1824TIP3 H261030 0.729 3.688 3.422 + 1824TIP3 OH261031 0.777 3.797 3.564 + 1824TIP3 H161032 0.864 3.780 3.606 + 1824TIP3 H261033 0.790 3.885 3.525 + 1824TIP3 OH261034 -0.178 4.238 4.163 + 1824TIP3 H161035 -0.117 4.238 4.086 + 1824TIP3 H261036 -0.140 4.163 4.213 + 1824TIP3 OH261037 1.237 3.796 3.537 + 1824TIP3 H161038 1.180 3.778 3.460 + 1824TIP3 H261039 1.249 3.892 3.525 + 1824TIP3 OH261040 0.749 4.216 4.221 + 1824TIP3 H161041 0.678 4.187 4.279 + 1824TIP3 H261042 0.801 4.135 4.203 + 1824TIP3 OH261043 -0.364 4.095 3.341 + 1824TIP3 H161044 -0.305 4.155 3.391 + 1824TIP3 H261045 -0.449 4.109 3.388 + 1824TIP3 OH261046 -0.188 -4.386 3.524 + 1824TIP3 H161047 -0.277 -4.351 3.544 + 1824TIP3 H261048 -0.138 -4.305 3.509 + 1824TIP3 OH261049 0.627 3.492 3.632 + 1824TIP3 H161050 0.645 3.548 3.555 + 1824TIP3 H261051 0.670 3.542 3.704 + 1824TIP3 OH261052 0.366 3.695 3.727 + 1824TIP3 H161053 0.444 3.751 3.745 + 1824TIP3 H261054 0.335 3.673 3.817 + 1824TIP3 OH261055 0.420 3.393 3.817 + 1824TIP3 H161056 0.409 3.454 3.892 + 1824TIP3 H261057 0.498 3.432 3.773 + 1825TIP3 OH261058 -0.002 3.495 3.474 + 1825TIP3 H161059 0.000 3.570 3.535 + 1825TIP3 H261060 0.079 3.447 3.501 + 1825TIP3 OH261061 0.878 3.969 4.131 + 1825TIP3 H161062 0.797 3.921 4.108 + 1825TIP3 H261063 0.934 3.897 4.169 + 1825TIP3 OH261064 -0.347 3.801 3.292 + 1825TIP3 H161065 -0.335 3.895 3.314 + 1825TIP3 H261066 -0.436 3.800 3.255 + 1825TIP3 OH261067 -0.260 3.302 4.172 + 1825TIP3 H161068 -0.273 3.306 4.074 + 1825TIP3 H261069 -0.292 3.214 4.194 + 1825TIP3 OH261070 0.108 4.162 3.456 + 1825TIP3 H161071 0.044 4.119 3.515 + 1825TIP3 H261072 0.125 4.092 3.390 + 1825TIP3 OH261073 0.193 3.957 3.284 + 1825TIP3 H161074 0.191 3.971 3.188 + 1825TIP3 H261075 0.289 3.955 3.302 + 1825TIP3 OH261076 1.123 4.189 3.207 + 1825TIP3 H161077 1.115 4.182 3.110 + 1825TIP3 H261078 1.124 4.285 3.224 + 1825TIP3 OH261079 1.205 4.359 3.643 + 1825TIP3 H161080 1.301 4.359 3.634 + 1825TIP3 H261081 1.186 4.279 3.694 + 1825TIP3 OH261082 1.243 4.132 3.812 + 1825TIP3 H161083 1.163 4.091 3.850 + 1825TIP3 H261084 1.296 4.152 3.892 + 1825TIP3 OH261085 1.260 4.095 3.461 + 1825TIP3 H161086 1.196 4.117 3.391 + 1825TIP3 H261087 1.244 4.166 3.524 + 1826TIP3 OH261088 1.085 3.844 3.295 + 1826TIP3 H161089 1.105 3.905 3.223 + 1826TIP3 H261090 1.061 3.762 3.248 + 1826TIP3 OH261091 1.013 3.966 3.885 + 1826TIP3 H161092 1.011 3.870 3.873 + 1826TIP3 H261093 0.979 3.976 3.976 + 1826TIP3 OH261094 -0.495 4.130 4.267 + 1826TIP3 H161095 -0.484 4.189 4.192 + 1826TIP3 H261096 -0.418 4.152 4.323 + 1826TIP3 OH261097 1.031 3.579 3.215 + 1826TIP3 H161098 1.089 3.529 3.275 + 1826TIP3 H261099 0.951 3.525 3.210 + 1826TIP3 OH261100 1.013 3.707 3.709 + 1826TIP3 H161101 1.036 3.612 3.717 + 1826TIP3 H261102 1.095 3.742 3.669 + 1826TIP3 OH261103 1.036 3.777 4.223 + 1826TIP3 H161104 1.131 3.773 4.242 + 1826TIP3 H261105 0.996 3.750 4.308 + 1826TIP3 OH261106 1.059 3.427 3.707 + 1826TIP3 H161107 1.068 3.396 3.798 + 1826TIP3 H261108 0.979 3.379 3.678 + 1826TIP3 OH261109 -0.416 3.558 4.191 + 1826TIP3 H161110 -0.383 3.467 4.203 + 1826TIP3 H261111 -0.362 3.605 4.256 + 1826TIP3 OH261112 -0.578 3.844 4.302 + 1826TIP3 H161113 -0.532 3.811 4.223 + 1826TIP3 H261114 -0.551 3.939 4.300 + 1826TIP3 OH261115 1.255 3.476 3.374 + 1826TIP3 H161116 1.286 3.395 3.329 + 1826TIP3 H261117 1.338 3.527 3.382 + 1827TIP3 OH261118 -0.519 3.443 3.688 + 1827TIP3 H161119 -0.615 3.455 3.674 + 1827TIP3 H261120 -0.480 3.509 3.628 + 1827TIP3 OH261121 0.471 3.439 4.124 + 1827TIP3 H161122 0.412 3.367 4.153 + 1827TIP3 H261123 0.541 3.389 4.077 + 1827TIP3 OH261124 0.966 3.307 4.154 + 1827TIP3 H161125 1.050 3.273 4.120 + 1827TIP3 H261126 0.897 3.253 4.115 + 1827TIP3 OH261127 1.183 3.340 3.958 + 1827TIP3 H161128 1.258 3.305 3.905 + 1827TIP3 H261129 1.209 3.432 3.974 + 1827TIP3 OH261130 -0.292 3.300 3.890 + 1827TIP3 H161131 -0.377 3.287 3.843 + 1827TIP3 H261132 -0.247 3.216 3.873 + 1827TIP3 OH261133 -0.411 3.251 3.477 + 1827TIP3 H161134 -0.359 3.316 3.427 + 1827TIP3 H261135 -0.449 3.305 3.547 + 1827TIP3 OH261136 0.159 3.276 3.891 + 1827TIP3 H161137 0.247 3.313 3.871 + 1827TIP3 H261138 0.165 3.268 3.987 + 1827TIP3 OH261139 0.693 3.293 3.998 + 1827TIP3 H161140 0.741 3.267 3.919 + 1827TIP3 H261141 0.673 3.207 4.041 + 1827TIP3 OH261142 0.827 3.287 3.616 + 1827TIP3 H161143 0.745 3.340 3.604 + 1827TIP3 H261144 0.791 3.198 3.628 + 1827TIP3 OH261145 -0.237 3.432 3.321 + 1827TIP3 H161146 -0.176 3.376 3.270 + 1827TIP3 H261147 -0.178 3.465 3.391 + 1828TIP3 OH261148 0.270 3.450 3.584 + 1828TIP3 H161149 0.310 3.395 3.654 + 1828TIP3 H261150 0.290 3.538 3.619 + 1828TIP3 OH261151 2.496 4.194 3.893 + 1828TIP3 H161152 2.475 4.286 3.914 + 1828TIP3 H261153 2.418 4.167 3.843 + 1828TIP3 OH261154 2.359 4.120 4.251 + 1828TIP3 H161155 2.379 4.047 4.311 + 1828TIP3 H261156 2.369 4.082 4.163 + 1828TIP3 OH261157 1.395 3.890 3.777 + 1828TIP3 H161158 1.346 3.974 3.786 + 1828TIP3 H261159 1.325 3.831 3.745 + 1828TIP3 OH261160 1.488 4.131 3.975 + 1828TIP3 H161161 1.487 4.055 4.035 + 1828TIP3 H261162 1.564 4.108 3.920 + 1828TIP3 OH261163 2.539 3.817 4.322 + 1828TIP3 H161164 2.582 3.733 4.343 + 1828TIP3 H261165 2.546 3.822 4.225 + 1828TIP3 OH261166 1.851 3.603 4.042 + 1828TIP3 H161167 1.867 3.688 3.997 + 1828TIP3 H261168 1.819 3.551 3.966 + 1828TIP3 OH261169 2.639 3.623 3.865 + 1828TIP3 H161170 2.692 3.583 3.939 + 1828TIP3 H261171 2.710 3.668 3.817 + 1828TIP3 OH261172 1.549 3.871 4.098 + 1828TIP3 H161173 1.590 3.807 4.158 + 1828TIP3 H261174 1.550 3.822 4.014 + 1828TIP3 OH261175 2.058 4.015 4.055 + 1828TIP3 H161176 2.128 3.954 4.086 + 1828TIP3 H261177 2.008 3.957 3.995 + 1829TIP3 OH261178 2.814 3.566 4.066 + 1829TIP3 H161179 2.813 3.476 4.106 + 1829TIP3 H261180 2.865 3.613 4.134 + 1829TIP3 OH261181 1.776 3.694 4.298 + 1829TIP3 H161182 1.759 3.787 4.279 + 1829TIP3 H261183 1.771 3.651 4.211 + 1829TIP3 OH261184 2.147 3.241 4.177 + 1829TIP3 H161185 2.142 3.144 4.183 + 1829TIP3 H261186 2.064 3.267 4.222 + 1829TIP3 OH261187 2.347 4.142 3.636 + 1829TIP3 H161188 2.286 4.188 3.578 + 1829TIP3 H261189 2.424 4.132 3.578 + 1829TIP3 OH261190 2.390 3.942 3.355 + 1829TIP3 H161191 2.462 3.978 3.408 + 1829TIP3 H261192 2.439 3.893 3.288 + 1829TIP3 OH261193 2.721 4.144 3.738 + 1829TIP3 H161194 2.653 4.162 3.806 + 1829TIP3 H261195 2.786 4.091 3.788 + 1829TIP3 OH261196 1.860 4.207 3.936 + 1829TIP3 H161197 1.845 4.179 3.844 + 1829TIP3 H261198 1.943 4.162 3.957 + 1829TIP3 OH261199 1.895 4.081 4.285 + 1829TIP3 H161200 1.961 4.083 4.214 + 1829TIP3 H261201 1.931 4.142 4.351 + 1829TIP3 OH261202 2.602 4.073 3.501 + 1829TIP3 H161203 2.658 4.101 3.578 + 1829TIP3 H261204 2.649 4.119 3.427 + 1829TIP3 OH261205 1.762 4.090 3.681 + 1829TIP3 H161206 1.743 4.167 3.624 + 1829TIP3 H261207 1.700 4.023 3.649 + 1830TIP3 OH261208 1.903 3.330 4.290 + 1830TIP3 H161209 1.819 3.322 4.242 + 1830TIP3 H261210 1.910 3.425 4.308 + 1830TIP3 OH261211 2.742 4.176 3.296 + 1830TIP3 H161212 2.734 4.160 3.200 + 1830TIP3 H261213 2.831 4.215 3.301 + 1830TIP3 OH261214 2.330 3.551 3.346 + 1830TIP3 H161215 2.276 3.545 3.426 + 1830TIP3 H261216 2.282 3.490 3.288 + 1830TIP3 OH261217 1.891 3.837 3.883 + 1830TIP3 H161218 1.795 3.827 3.867 + 1830TIP3 H261219 1.925 3.814 3.794 + 1830TIP3 OH261220 2.450 3.899 3.764 + 1830TIP3 H161221 2.405 3.975 3.724 + 1830TIP3 H261222 2.517 3.878 3.697 + 1830TIP3 OH261223 2.529 3.832 4.042 + 1830TIP3 H161224 2.503 3.886 3.965 + 1830TIP3 H261225 2.552 3.749 3.997 + 1830TIP3 OH261226 1.972 3.603 3.235 + 1830TIP3 H161227 1.934 3.567 3.318 + 1830TIP3 H261228 1.893 3.616 3.182 + 1830TIP3 OH261229 1.322 3.601 3.940 + 1830TIP3 H161230 1.373 3.588 4.022 + 1830TIP3 H261231 1.369 3.548 3.874 + 1830TIP3 OH261232 1.474 3.633 3.514 + 1830TIP3 H161233 1.527 3.682 3.448 + 1830TIP3 H261234 1.403 3.698 3.531 + 1830TIP3 OH261235 2.158 3.599 3.982 + 1830TIP3 H161236 2.065 3.589 4.009 + 1830TIP3 H261237 2.205 3.573 4.063 + 1831TIP3 OH261238 1.625 3.719 3.852 + 1831TIP3 H161239 1.541 3.743 3.809 + 1831TIP3 H261240 1.651 3.639 3.803 + 1831TIP3 OH261241 1.988 3.749 3.619 + 1831TIP3 H161242 2.085 3.761 3.625 + 1831TIP3 H261243 1.961 3.810 3.548 + 1831TIP3 OH261244 2.599 3.459 4.282 + 1831TIP3 H161245 2.566 3.496 4.365 + 1831TIP3 H261246 2.525 3.469 4.221 + 1831TIP3 OH261247 1.830 3.878 3.399 + 1831TIP3 H161248 1.773 3.845 3.328 + 1831TIP3 H261249 1.913 3.896 3.350 + 1831TIP3 OH261250 2.254 3.833 4.187 + 1831TIP3 H161251 2.330 3.802 4.136 + 1831TIP3 H261252 2.257 3.775 4.264 + 1831TIP3 OH261253 1.799 3.490 3.786 + 1831TIP3 H161254 1.742 3.413 3.800 + 1831TIP3 H261255 1.878 3.451 3.747 + 1831TIP3 OH261256 2.148 4.369 3.591 + 1831TIP3 H161257 2.094 4.303 3.543 + 1831TIP3 H261258 2.171 4.324 3.673 + 1831TIP3 OH261259 2.596 3.623 3.347 + 1831TIP3 H161260 2.498 3.613 3.354 + 1831TIP3 H261261 2.616 3.685 3.420 + 1831TIP3 OH261262 2.663 3.795 3.563 + 1831TIP3 H161263 2.750 3.780 3.607 + 1831TIP3 H261264 2.674 3.885 3.526 + 1831TIP3 OH261265 1.710 4.240 4.164 + 1831TIP3 H161266 1.769 4.238 4.086 + 1831TIP3 H261267 1.743 4.162 4.212 + 1832TIP3 OH261268 3.122 3.796 3.535 + 1832TIP3 H161269 3.063 3.783 3.457 + 1832TIP3 H261270 3.137 3.892 3.526 + 1832TIP3 OH261271 2.635 4.217 4.220 + 1832TIP3 H161272 2.561 4.186 4.275 + 1832TIP3 H261273 2.686 4.136 4.202 + 1832TIP3 OH261274 1.522 4.095 3.343 + 1832TIP3 H161275 1.581 4.155 3.392 + 1832TIP3 H261276 1.437 4.110 3.389 + 1832TIP3 OH261277 1.701 -4.386 3.528 + 1832TIP3 H161278 1.609 -4.354 3.541 + 1832TIP3 H261279 1.745 -4.303 3.503 + 1832TIP3 OH261280 2.533 3.478 3.634 + 1832TIP3 H161281 2.526 3.540 3.561 + 1832TIP3 H261282 2.562 3.536 3.707 + 1832TIP3 OH261283 2.258 3.691 3.727 + 1832TIP3 H161284 2.331 3.753 3.747 + 1832TIP3 H261285 2.223 3.671 3.816 + 1832TIP3 OH261286 2.306 3.394 3.817 + 1832TIP3 H161287 2.295 3.454 3.893 + 1832TIP3 H261288 2.387 3.430 3.777 + 1832TIP3 OH261289 1.883 3.495 3.474 + 1832TIP3 H161290 1.885 3.570 3.536 + 1832TIP3 H261291 1.964 3.446 3.501 + 1832TIP3 OH261292 2.762 3.971 4.133 + 1832TIP3 H161293 2.683 3.921 4.107 + 1832TIP3 H261294 2.820 3.900 4.170 + 1832TIP3 OH261295 1.537 3.800 3.296 + 1832TIP3 H161296 1.549 3.895 3.313 + 1832TIP3 H261297 1.452 3.799 3.249 + 1833TIP3 OH261298 1.628 3.300 4.171 + 1833TIP3 H161299 1.612 3.304 4.075 + 1833TIP3 H261300 1.592 3.214 4.195 + 1833TIP3 OH261301 1.998 4.161 3.466 + 1833TIP3 H161302 1.928 4.119 3.516 + 1833TIP3 H261303 2.012 4.098 3.393 + 1833TIP3 OH261304 2.078 3.958 3.284 + 1833TIP3 H161305 2.075 3.971 3.187 + 1833TIP3 H261306 2.174 3.957 3.300 + 1833TIP3 OH261307 3.009 4.189 3.207 + 1833TIP3 H161308 2.997 4.183 3.111 + 1833TIP3 H261309 3.014 4.285 3.224 + 1833TIP3 OH261310 3.081 4.365 3.646 + 1833TIP3 H161311 3.177 4.370 3.635 + 1833TIP3 H261312 3.068 4.283 3.695 + 1833TIP3 OH261313 3.128 4.133 3.812 + 1833TIP3 H161314 3.049 4.091 3.851 + 1833TIP3 H261315 3.183 4.150 3.891 + 1833TIP3 OH261316 3.145 4.093 3.461 + 1833TIP3 H161317 3.082 4.117 3.391 + 1833TIP3 H261318 3.131 4.165 3.524 + 1833TIP3 OH261319 2.972 3.842 3.295 + 1833TIP3 H161320 2.991 3.908 3.226 + 1833TIP3 H261321 2.949 3.763 3.243 + 1833TIP3 OH261322 2.898 3.966 3.885 + 1833TIP3 H161323 2.897 3.869 3.874 + 1833TIP3 H261324 2.865 3.975 3.976 + 1833TIP3 OH261325 1.390 4.133 4.267 + 1833TIP3 H161326 1.406 4.189 4.190 + 1833TIP3 H261327 1.465 4.152 4.324 + 1834TIP3 OH261328 2.921 3.575 3.216 + 1834TIP3 H161329 2.973 3.527 3.283 + 1834TIP3 H261330 2.836 3.529 3.218 + 1834TIP3 OH261331 2.898 3.706 3.709 + 1834TIP3 H161332 2.921 3.611 3.718 + 1834TIP3 H261333 2.980 3.740 3.670 + 1834TIP3 OH261334 2.922 3.778 4.222 + 1834TIP3 H161335 3.018 3.773 4.241 + 1834TIP3 H261336 2.884 3.743 4.305 + 1834TIP3 OH261337 2.953 3.428 3.708 + 1834TIP3 H161338 2.947 3.395 3.800 + 1834TIP3 H261339 2.880 3.379 3.664 + 1834TIP3 OH261340 1.471 3.559 4.191 + 1834TIP3 H161341 1.498 3.467 4.204 + 1834TIP3 H261342 1.525 3.603 4.258 + 1834TIP3 OH261343 1.310 3.844 4.303 + 1834TIP3 H161344 1.353 3.810 4.222 + 1834TIP3 H261345 1.336 3.938 4.299 + 1834TIP3 OH261346 3.123 3.455 3.376 + 1834TIP3 H161347 3.168 3.385 3.327 + 1834TIP3 H261348 3.195 3.517 3.395 + 1834TIP3 OH261349 1.366 3.447 3.693 + 1834TIP3 H161350 1.271 3.453 3.673 + 1834TIP3 H261351 1.406 3.508 3.629 + 1834TIP3 OH261352 2.356 3.439 4.124 + 1834TIP3 H161353 2.297 3.367 4.153 + 1834TIP3 H261354 2.426 3.389 4.077 + 1834TIP3 OH261355 2.853 3.314 4.145 + 1834TIP3 H161356 2.936 3.267 4.133 + 1834TIP3 H261357 2.784 3.249 4.130 + 1835TIP3 OH261358 3.073 3.337 3.955 + 1835TIP3 H161359 3.147 3.311 3.899 + 1835TIP3 H261360 3.093 3.430 3.976 + 1835TIP3 OH261361 1.595 3.301 3.888 + 1835TIP3 H161362 1.509 3.287 3.843 + 1835TIP3 H261363 1.638 3.215 3.873 + 1835TIP3 OH261364 1.477 3.250 3.478 + 1835TIP3 H161365 1.527 3.316 3.426 + 1835TIP3 H261366 1.436 3.304 3.546 + 1835TIP3 OH261367 2.046 3.277 3.890 + 1835TIP3 H161368 2.135 3.312 3.873 + 1835TIP3 H261369 2.047 3.269 3.986 + 1835TIP3 OH261370 2.574 3.293 3.999 + 1835TIP3 H161371 2.625 3.264 3.922 + 1835TIP3 H261372 2.557 3.209 4.045 + 1835TIP3 OH261373 2.739 3.291 3.590 + 1835TIP3 H161374 2.660 3.348 3.592 + 1835TIP3 H261375 2.702 3.207 3.620 + 1835TIP3 OH261376 1.647 3.432 3.321 + 1835TIP3 H161377 1.708 3.376 3.269 + 1835TIP3 H261378 1.707 3.465 3.391 + 1835TIP3 OH261379 2.160 3.451 3.581 + 1835TIP3 H161380 2.194 3.395 3.654 + 1835TIP3 H261381 2.174 3.538 3.621 + 1835TIP3 OH261382 4.195 4.102 4.243 + 1835TIP3 H161383 4.273 4.115 4.299 + 1835TIP3 H261384 4.236 4.087 4.157 + 1835TIP3 OH261385 3.281 3.889 3.774 + 1835TIP3 H161386 3.235 3.974 3.787 + 1835TIP3 H261387 3.208 3.831 3.748 + 1836TIP3 OH261388 3.371 4.129 3.974 + 1836TIP3 H161389 3.373 4.053 4.036 + 1836TIP3 H261390 3.452 4.111 3.924 + 1836TIP3 OH261391 3.735 3.604 4.041 + 1836TIP3 H161392 3.756 3.689 3.999 + 1836TIP3 H261393 3.700 3.554 3.966 + 1836TIP3 OH261394 3.433 3.871 4.098 + 1836TIP3 H161395 3.477 3.811 4.159 + 1836TIP3 H261396 3.436 3.820 4.015 + 1836TIP3 OH261397 3.942 4.014 4.056 + 1836TIP3 H161398 4.016 3.956 4.085 + 1836TIP3 H261399 3.894 3.952 3.997 + 1836TIP3 OH261400 3.659 3.694 4.299 + 1836TIP3 H161401 3.650 3.787 4.278 + 1836TIP3 H261402 3.659 3.650 4.212 + 1836TIP3 OH261403 4.031 3.239 4.165 + 1836TIP3 H161404 4.028 3.144 4.186 + 1836TIP3 H261405 3.956 3.272 4.219 + 1836TIP3 OH261406 4.268 4.125 3.630 + 1836TIP3 H161407 4.200 4.190 3.606 + 1836TIP3 H261408 4.332 4.141 3.561 + 1836TIP3 OH261409 4.285 3.941 3.364 + 1836TIP3 H161410 4.373 3.970 3.393 + 1836TIP3 H261411 4.300 3.913 3.273 + 1836TIP3 OH261412 3.743 4.204 3.937 + 1836TIP3 H161413 3.735 4.179 3.844 + 1836TIP3 H261414 3.829 4.165 3.961 + 1836TIP3 OH261415 3.784 4.082 4.287 + 1836TIP3 H161416 3.850 4.080 4.215 + 1836TIP3 H261417 3.822 4.145 4.350 + 1837TIP3 OH261418 3.650 4.087 3.677 + 1837TIP3 H161419 3.631 4.166 3.622 + 1837TIP3 H261420 3.580 4.025 3.650 + 1837TIP3 OH261421 3.789 3.330 4.292 + 1837TIP3 H161422 3.705 3.323 4.244 + 1837TIP3 H261423 3.797 3.425 4.310 + 1837TIP3 OH261424 4.216 3.551 3.326 + 1837TIP3 H161425 4.171 3.552 3.411 + 1837TIP3 H261426 4.189 3.467 3.288 + 1837TIP3 OH261427 3.775 3.835 3.884 + 1837TIP3 H161428 3.680 3.827 3.867 + 1837TIP3 H261429 3.810 3.816 3.795 + 1837TIP3 OH261430 4.271 3.887 3.833 + 1837TIP3 H161431 4.266 3.980 3.803 + 1837TIP3 H261432 4.364 3.875 3.855 + 1837TIP3 OH261433 3.872 3.566 3.227 + 1837TIP3 H161434 3.834 3.556 3.316 + 1837TIP3 H261435 3.809 3.624 3.184 + 1837TIP3 OH261436 3.208 3.601 3.940 + 1837TIP3 H161437 3.258 3.591 4.023 + 1837TIP3 H261438 3.257 3.546 3.876 + 1837TIP3 OH261439 3.352 3.628 3.508 + 1837TIP3 H161440 3.408 3.677 3.445 + 1837TIP3 H261441 3.286 3.697 3.531 + 1837TIP3 OH261442 4.041 3.579 3.983 + 1837TIP3 H161443 3.951 3.585 4.018 + 1837TIP3 H261444 4.092 3.582 4.066 + 1837TIP3 OH261445 3.511 3.717 3.851 + 1837TIP3 H161446 3.426 3.743 3.810 + 1837TIP3 H261447 3.536 3.637 3.801 + 1838TIP3 OH261448 3.876 3.744 3.615 + 1838TIP3 H161449 3.970 3.762 3.628 + 1838TIP3 H261450 3.848 3.809 3.549 + 1838TIP3 OH261451 3.720 3.866 3.392 + 1838TIP3 H161452 3.668 3.848 3.312 + 1838TIP3 H261453 3.803 3.898 3.352 + 1838TIP3 OH261454 4.122 3.815 4.149 + 1838TIP3 H161455 4.199 3.786 4.099 + 1838TIP3 H261456 4.150 3.796 4.240 + 1838TIP3 OH261457 3.681 3.487 3.772 + 1838TIP3 H161458 3.629 3.411 3.801 + 1838TIP3 H261459 3.770 3.449 3.762 + 1838TIP3 OH261460 4.068 4.333 3.593 + 1838TIP3 H161461 3.993 4.291 3.545 + 1838TIP3 H261462 4.043 4.321 3.685 + 1838TIP3 OH261463 3.595 4.236 4.165 + 1838TIP3 H161464 3.655 4.237 4.088 + 1838TIP3 H261465 3.630 4.160 4.214 + 1838TIP3 OH261466 3.409 4.093 3.343 + 1838TIP3 H161467 3.468 4.154 3.390 + 1838TIP3 H261468 3.324 4.110 3.388 + 1838TIP3 OH261469 3.583 -4.386 3.529 + 1838TIP3 H161470 3.493 -4.351 3.543 + 1838TIP3 H261471 3.631 -4.306 3.501 + 1838TIP3 OH261472 4.141 3.678 3.723 + 1838TIP3 H161473 4.200 3.750 3.756 + 1838TIP3 H261474 4.103 3.652 3.809 + 1838TIP3 OH261475 4.184 3.395 3.829 + 1838TIP3 H161476 4.162 3.460 3.900 + 1838TIP3 H261477 4.274 3.424 3.807 + 1839TIP3 OH261478 3.779 3.490 3.473 + 1839TIP3 H161479 3.754 3.566 3.529 + 1839TIP3 H261480 3.863 3.466 3.517 + 1839TIP3 OH261481 3.422 3.799 3.291 + 1839TIP3 H161482 3.438 3.893 3.312 + 1839TIP3 H261483 3.333 3.801 3.253 + 1839TIP3 OH261484 3.513 3.300 4.171 + 1839TIP3 H161485 3.494 3.302 4.075 + 1839TIP3 H261486 3.479 3.214 4.199 + 1839TIP3 OH261487 3.873 4.165 3.462 + 1839TIP3 H161488 3.815 4.112 3.518 + 1839TIP3 H261489 3.903 4.101 3.395 + 1839TIP3 OH261490 3.977 3.955 3.295 + 1839TIP3 H161491 3.976 3.961 3.198 + 1839TIP3 H261492 4.073 3.962 3.312 + 1839TIP3 OH261493 3.274 4.135 4.268 + 1839TIP3 H161494 3.292 4.189 4.190 + 1839TIP3 H261495 3.352 4.151 4.324 + 1839TIP3 OH261496 3.358 3.560 4.189 + 1839TIP3 H161497 3.384 3.468 4.205 + 1839TIP3 H261498 3.410 3.604 4.258 + 1839TIP3 OH261499 3.194 3.845 4.302 + 1839TIP3 H161500 3.240 3.809 4.225 + 1839TIP3 H261501 3.223 3.938 4.300 + 1839TIP3 OH261502 3.250 3.439 3.688 + 1839TIP3 H161503 3.154 3.451 3.677 + 1839TIP3 H261504 3.288 3.507 3.630 + 1839TIP3 OH261505 4.261 3.419 4.117 + 1839TIP3 H161506 4.197 3.365 4.165 + 1839TIP3 H261507 4.311 3.352 4.071 + 1840TIP3 OH261508 3.478 3.300 3.885 + 1840TIP3 H161509 3.394 3.284 3.839 + 1840TIP3 H261510 3.522 3.214 3.875 + 1840TIP3 OH261511 3.349 3.253 3.472 + 1840TIP3 H161512 3.409 3.315 3.425 + 1840TIP3 H261513 3.322 3.306 3.549 + 1840TIP3 OH261514 3.931 3.279 3.887 + 1840TIP3 H161515 4.020 3.316 3.872 + 1840TIP3 H261516 3.933 3.270 3.984 + 1840TIP3 OH261517 3.532 3.431 3.317 + 1840TIP3 H161518 3.597 3.380 3.266 + 1840TIP3 H261519 3.587 3.471 3.385 + 1840TIP3 OH261520 4.038 3.438 3.575 + 1840TIP3 H161521 4.069 3.384 3.651 + 1840TIP3 H261522 4.053 3.527 3.611 + 1SOD SOD61523 2.036 2.654 0.153 + 2SOD SOD61524 2.949 2.006 -1.899 + 3SOD SOD61525 -2.822 -1.822 -1.680 + 4SOD SOD61526 0.397 4.315 0.206 + 5SOD SOD61527 1.016 -1.430 -1.921 + 6SOD SOD61528 -2.856 -1.053 -0.754 + 7SOD SOD61529 0.094 0.370 4.192 + 8SOD SOD61530 2.908 -2.105 -2.933 + 9SOD SOD61531 -0.146 -3.133 -1.846 + 10SOD SOD61532 1.534 -0.498 1.891 + 11SOD SOD61533 -1.598 -2.489 1.463 + 12SOD SOD61534 -2.935 -1.085 -2.828 + 13SOD SOD61535 3.512 -1.722 1.006 + 14SOD SOD61536 -1.885 -3.724 1.031 + 15SOD SOD61537 -2.225 0.340 2.026 + 16SOD SOD61538 3.269 0.747 -0.948 + 17SOD SOD61539 3.158 -0.951 1.851 + 18SOD SOD61540 1.889 0.873 -1.924 + 19SOD SOD61541 -0.558 -0.850 3.619 + 20SOD SOD61542 0.858 1.305 -2.635 + 21SOD SOD61543 -3.209 3.370 1.664 + 22SOD SOD61544 -0.422 2.515 -4.272 + 23SOD SOD61545 -1.879 4.014 0.409 + 24SOD SOD61546 -3.358 -2.245 -3.811 + 25SOD SOD61547 -3.299 -0.324 1.475 + 26SOD SOD61548 -0.952 -2.303 -1.771 + 27SOD SOD61549 2.911 -1.052 -2.758 + 28SOD SOD61550 -0.267 -3.306 4.262 + 29SOD SOD61551 0.918 3.695 -1.899 + 30SOD SOD61552 -4.299 -0.431 -2.667 + 31SOD SOD61553 -0.718 1.652 2.890 + 32SOD SOD61554 -0.020 -2.170 0.131 + 33SOD SOD61555 3.200 0.124 2.221 + 34SOD SOD61556 3.427 1.930 -0.342 + 35SOD SOD61557 2.597 1.086 2.528 + 36SOD SOD61558 3.870 0.669 4.127 + 37SOD SOD61559 -4.168 -3.429 -1.413 + 38SOD SOD61560 0.551 -2.355 -0.171 + 39SOD SOD61561 -2.804 0.774 1.028 + 40SOD SOD61562 2.839 -3.487 3.061 + 41SOD SOD61563 0.475 -2.268 1.454 + 42SOD SOD61564 -0.047 2.795 -1.594 + 43SOD SOD61565 -3.119 1.785 -0.175 + 44SOD SOD61566 3.692 3.565 2.568 + 45SOD SOD61567 1.160 -2.677 0.405 + 46SOD SOD61568 2.182 2.098 -4.358 + 47SOD SOD61569 2.499 -3.552 3.622 + 48SOD SOD61570 -3.150 2.637 2.545 + 49SOD SOD61571 -3.611 -1.369 -0.304 + 50SOD SOD61572 3.179 4.217 -1.914 + 51SOD SOD61573 -1.544 3.385 3.985 + 52SOD SOD61574 3.906 3.226 3.286 + 53SOD SOD61575 -1.400 1.258 -2.542 + 54SOD SOD61576 0.624 4.043 2.421 + 55SOD SOD61577 -0.572 -3.952 2.807 + 56SOD SOD61578 -2.287 2.496 -1.486 + 57SOD SOD61579 -4.296 -1.353 4.117 + 58SOD SOD61580 4.009 2.333 -1.543 + 59SOD SOD61581 3.981 3.781 -3.393 + 60SOD SOD61582 -2.801 -0.902 2.131 + 61SOD SOD61583 0.054 2.141 -3.123 + 62SOD SOD61584 1.742 -1.695 -3.684 + 63SOD SOD61585 -1.328 3.677 3.172 + 64SOD SOD61586 2.023 -1.550 1.871 + 65SOD SOD61587 -3.781 1.811 2.706 + 66SOD SOD61588 -1.564 0.724 2.624 + 67SOD SOD61589 -1.457 -1.438 1.916 + 68SOD SOD61590 3.938 -1.495 -0.104 + 69SOD SOD61591 -4.177 0.685 -3.156 + 70SOD SOD61592 -3.475 -2.557 3.364 + 71SOD SOD61593 3.843 -1.704 1.945 + 72SOD SOD61594 -3.065 1.131 -3.142 + 73SOD SOD61595 2.911 3.091 3.254 + 74SOD SOD61596 -0.146 -3.447 -3.468 + 75SOD SOD61597 4.142 1.150 2.128 + 1CLA CLA61598 3.723 3.931 -0.432 + 2CLA CLA61599 0.598 -3.410 -1.411 + 3CLA CLA61600 0.305 -4.033 0.027 + 4CLA CLA61601 -2.918 -1.991 -2.129 + 5CLA CLA61602 3.212 2.681 -1.461 + 6CLA CLA61603 -1.276 3.890 3.970 + 7CLA CLA61604 -4.135 -0.631 -2.109 + 8CLA CLA61605 -4.010 1.992 2.188 + 9CLA CLA61606 -3.787 -1.064 -2.665 + 10CLA CLA61607 -2.251 4.155 1.278 + 11CLA CLA61608 3.522 3.373 -3.509 + 12CLA CLA61609 -4.010 0.565 -0.240 + 13CLA CLA61610 3.902 -1.240 -4.037 + 14CLA CLA61611 1.826 -3.945 2.374 + 15CLA CLA61612 0.618 4.143 -3.510 + 16CLA CLA61613 2.436 1.511 3.939 + 17CLA CLA61614 0.689 2.163 -1.864 + 18CLA CLA61615 2.174 0.614 3.695 + 19CLA CLA61616 3.731 -0.836 3.639 + 20CLA CLA61617 -0.300 -2.083 2.310 + 21CLA CLA61618 0.286 1.863 -2.782 + 22CLA CLA61619 0.444 -1.592 4.280 + 23CLA CLA61620 -3.682 -0.965 2.751 + 24CLA CLA61621 3.059 -2.653 -1.385 + 25CLA CLA61622 0.268 1.480 3.096 + 26CLA CLA61623 2.985 -1.145 -1.289 + 27CLA CLA61624 4.257 -1.638 3.915 + 28CLA CLA61625 2.109 2.268 2.707 + 29CLA CLA61626 3.148 2.184 -0.946 + 30CLA CLA61627 -4.279 3.311 -4.200 + 31CLA CLA61628 4.121 2.646 2.804 + 32CLA CLA61629 3.133 -2.321 3.087 + 33CLA CLA61630 -1.188 2.475 1.768 + 34CLA CLA61631 4.251 4.197 2.967 + 35CLA CLA61632 -2.115 -2.591 4.099 + 36CLA CLA61633 -1.664 3.340 -2.049 + 37CLA CLA61634 2.401 1.685 0.376 + 38CLA CLA61635 -0.304 -2.623 -0.695 + 39CLA CLA61636 -2.524 -2.953 -1.453 + 40CLA CLA61637 3.494 -2.888 -3.669 + 41CLA CLA61638 -3.591 -0.671 0.327 + 42CLA CLA61639 -3.097 0.461 -3.295 + 43CLA CLA61640 -0.581 1.524 4.242 + 44CLA CLA61641 3.940 1.881 -1.383 + 45CLA CLA61642 -1.581 2.921 -3.738 + 46CLA CLA61643 0.009 -3.649 -3.486 + 47CLA CLA61644 -1.288 -4.010 3.837 + 48CLA CLA61645 -2.419 1.919 3.696 + 49CLA CLA61646 1.622 -1.819 -2.941 + 50CLA CLA61647 3.465 -0.771 -3.287 + 51CLA CLA61648 -2.032 -3.900 0.685 + 52CLA CLA61649 -2.845 0.061 -2.584 + 0.00000 0.00000 0.00000