Mercurial > repos > bgruening > chemical_datatypes
changeset 1:dbf93116a809 draft
Uploaded
| author | bgruening |
|---|---|
| date | Tue, 26 Mar 2013 13:00:19 -0400 |
| parents | af7b6c6ee439 |
| children | bc6a7eeb7c32 |
| files | datatypes/datatypes_conf.xml datatypes/inchi_to_mol2_converter.xml datatypes/inchi_to_mol_converter.xml datatypes/inchi_to_sdf_converter.xml datatypes/inchi_to_smi_converter.xml datatypes/mol2_to_inchi_converter.xml datatypes/mol2_to_mol_converter.xml datatypes/mol2_to_sdf_converter.xml datatypes/mol2_to_smi_converter.xml datatypes/molFiles.py datatypes/mol_to_inchi_converter.xml datatypes/mol_to_mol2_converter.xml datatypes/mol_to_smi_converter.xml datatypes/sdf_to_inchi_converter.xml datatypes/sdf_to_mol2_converter.xml datatypes/sdf_to_smi_converter.xml datatypes/smi_to_inchi_converter.xml datatypes/smi_to_mol2_converter.xml datatypes/smi_to_mol_converter.xml datatypes/smi_to_sdf_converter.xml datatypes_conf.xml inchi_to_mol2_converter.xml inchi_to_mol_converter.xml inchi_to_sdf_converter.xml inchi_to_smi_converter.xml mol2_to_inchi_converter.xml mol2_to_mol_converter.xml mol2_to_sdf_converter.xml mol2_to_smi_converter.xml mol_to_inchi_converter.xml mol_to_mol2_converter.xml mol_to_smi_converter.xml molecules.py repository_dependencies.xml sdf_to_inchi_converter.xml sdf_to_mol2_converter.xml sdf_to_smi_converter.xml smi_to_inchi_converter.xml smi_to_mol2_converter.xml smi_to_mol_converter.xml smi_to_sdf_converter.xml smi_to_smi_converter.xml test-data/2zbz.pdb test-data/50_chemfp_fingerprints_FPS1.fps test-data/drugbank_drugs.inchi test-data/drugbank_drugs.sdf test-data/drugbank_drugs.smi |
| diffstat | 47 files changed, 5531 insertions(+), 557 deletions(-) [+] |
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--- a/datatypes/datatypes_conf.xml Tue Dec 25 05:16:25 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,45 +0,0 @@ -<?xml version="1.0"?> - <datatypes> - <datatype_files> - <datatype_file name="molFiles.py"/> - </datatype_files> - <registration> - <!--Cheminformatics Datatypes --> - <datatype extension="mol" type="galaxy.datatypes.molFiles:SDF" display_in_upload="True"> - <converter file="mol_to_inchi_converter.xml" target_datatype="inchi"/> - <converter file="mol_to_mol2_converter.xml" target_datatype="mol2"/> - <converter file="mol_to_smi_converter.xml" target_datatype="smi"/> - </datatype> - <datatype extension="mol2" type="galaxy.datatypes.molFiles:MOL2" display_in_upload="True"> - <converter file="mol2_to_inchi_converter.xml" target_datatype="inchi"/> - <converter file="mol2_to_mol_converter.xml" target_datatype="mol"/> - <converter file="mol2_to_smi_converter.xml" target_datatype="smi"/> - <converter file="mol2_to_sdf_converter.xml" target_datatype="sdf"/> - </datatype> - <datatype extension="inchi" type="galaxy.datatypes.molFiles:InChI" display_in_upload="True"> - <converter file="inchi_to_mol_converter.xml" target_datatype="mol"/> - <converter file="inchi_to_mol2_converter.xml" target_datatype="mol2"/> - <converter file="inchi_to_smi_converter.xml" target_datatype="smi"/> - <converter file="inchi_to_sdf_converter.xml" target_datatype="sdf"/> - </datatype> - <datatype extension="smi" type="galaxy.datatypes.molFiles:SMILES" display_in_upload="True"> - <converter file="smi_to_mol_converter.xml" target_datatype="mol"/> - <converter file="smi_to_mol2_converter.xml" target_datatype="mol2"/> - <converter file="smi_to_inchi_converter.xml" target_datatype="inchi"/> - <converter file="smi_to_sdf_converter.xml" target_datatype="sdf"/> - </datatype> - <datatype extension="sdf" type="galaxy.datatypes.molFiles:SDF" display_in_upload="True"> - <converter file="sdf_to_inchi_converter.xml" target_datatype="inchi"/> - <converter file="sdf_to_smi_converter.xml" target_datatype="smi"/> - <converter file="sdf_to_mol2_converter.xml" target_datatype="mol2"/> - </datatype> - <datatype extension="fps" type="galaxy.datatypes.molFiles:FPS" display_in_upload="True" /> - <datatype extension="phar" type="galaxy.datatypes.molFiles:PHAR" display_in_upload="True" /> - </registration> - <sniffers> - <sniffer type="galaxy.datatypes.molFiles:SDF"/> - <sniffer type="galaxy.datatypes.molFiles:MOL2"/> - <sniffer type="galaxy.datatypes.molFiles:InChI"/> - <sniffer type="galaxy.datatypes.molFiles:SMILES"/> - </sniffers> -</datatypes>
--- a/datatypes/inchi_to_mol2_converter.xml Tue Dec 25 05:16:25 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,15 +0,0 @@ -<tool id="CONVERTER_inchi_to_mol2" name="InChI to MOL2" version="1.0.0"> - <description></description> - <command >obabel -iinchi $input -omol2 -O $output -e 2>&1</command> - <inputs> - <param name="input" type="data" format="inchi" label="Molecules in InChI format"/> - </inputs> - <outputs> - <data name="output" format="mol2"/> - </outputs> - <requirements> - <requirement type="binary">obabel</requirement> - </requirements> - <help> - </help> -</tool>
--- a/datatypes/inchi_to_mol_converter.xml Tue Dec 25 05:16:25 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,15 +0,0 @@ -<tool id="CONVERTER_inchi_to_mol" name="InChI to MOL" version="1.0.0"> - <description></description> - <command >obabel -iinchi $input -omol -O $output -e 2>&1</command> - <inputs> - <param name="input" type="data" format="inchi" label="Molecules in InChI-format"/> - </inputs> - <outputs> - <data name="output" format="mol"/> - </outputs> - <requirements> - <requirement type="binary">obabel</requirement> - </requirements> - <help> - </help> -</tool>
--- a/datatypes/inchi_to_sdf_converter.xml Tue Dec 25 05:16:25 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,15 +0,0 @@ -<tool id="CONVERTER_inchi_to_sdf" name="InChI to SDF" version="1.0.0"> - <description></description> - <command >obabel -iinchi $input -osdf -O $output -e 2>&1</command> - <inputs> - <param name="input" type="data" format="inchi" label="Molecules in InChI format"/> - </inputs> - <outputs> - <data name="output" format="sdf"/> - </outputs> - <requirements> - <requirement type="binary">obabel</requirement> - </requirements> - <help> - </help> -</tool>
--- a/datatypes/inchi_to_smi_converter.xml Tue Dec 25 05:16:25 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,15 +0,0 @@ -<tool id="CONVERTER_inchi_to_smi" name="InChI to SMILES" version="1.0.0"> - <description></description> - <command >obabel -iinchi $input -osmi -O $output -e 2>&1</command> - <inputs> - <param name="input" type="data" format="inchi" label="Molecules in InChI format"/> - </inputs> - <outputs> - <data name="output" format="smi"/> - </outputs> - <requirements> - <requirement type="binary">obabel</requirement> - </requirements> - <help> - </help> -</tool>
--- a/datatypes/mol2_to_inchi_converter.xml Tue Dec 25 05:16:25 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,15 +0,0 @@ -<tool id="CONVERTER_mol2_to_inchi" name="MOL2 to InChI" version="1.0.0"> - <description></description> - <command >obabel -imol2 $input -oinchi -O $output -e 2>&1</command> - <inputs> - <param name="input" type="data" format="mol2" label="Molecules in MOL2-format"/> - </inputs> - <outputs> - <data name="output" format="inchi"/> - </outputs> - <requirements> - <requirement type="binary">obabel</requirement> - </requirements> - <help> - </help> -</tool>
--- a/datatypes/mol2_to_mol_converter.xml Tue Dec 25 05:16:25 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,15 +0,0 @@ -<tool id="CONVERTER_mol2_to_mol" name="MOL2 to MOL" version="1.0.0"> - <description></description> - <command >obabel -imol2 $input -omol -O $output -e 2>&1</command> - <inputs> - <param name="input" type="data" format="mol2" label="Molecules in MOL2-format"/> - </inputs> - <outputs> - <data name="output" format="mol"/> - </outputs> - <requirements> - <requirement type="binary">obabel</requirement> - </requirements> - <help> - </help> -</tool>
--- a/datatypes/mol2_to_sdf_converter.xml Tue Dec 25 05:16:25 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,15 +0,0 @@ -<tool id="CONVERTER_mol2_to_sdf" name="MOL2 to SDF" version="1.0.0"> - <description></description> - <command >obabel -imol2 $input -osdf $output -e 2>&1</command> - <inputs> - <param name="input" type="data" format="mol2" label="Molecules in MOL2-format"/> - </inputs> - <outputs> - <data name="output" format="sdf"/> - </outputs> - <requirements> - <requirement type="binary">obabel</requirement> - </requirements> - <help> - </help> -</tool>
--- a/datatypes/mol2_to_smi_converter.xml Tue Dec 25 05:16:25 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,15 +0,0 @@ -<tool id="CONVERTER_mol2_to_smi" name="MOL2 to SMILES" version="1.0.0"> - <description></description> - <command >obabel -imol2 $input -omol $output -e 2>&1</command> - <inputs> - <param name="input" type="data" format="mol2" label="Molecules in MOL2-format"/> - </inputs> - <outputs> - <data name="output" format="smi"/> - </outputs> - <requirements> - <requirement type="binary">obabel</requirement> - </requirements> - <help> - </help> -</tool>
--- a/datatypes/molFiles.py Tue Dec 25 05:16:25 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,242 +0,0 @@ -# -*- coding: utf-8 -*- - -from galaxy.datatypes import data -import logging -from galaxy.datatypes.sniff import * -import commands -import pybel -import openbabel -openbabel.obErrorLog.StopLogging() - -from galaxy.datatypes.metadata import MetadataElement -from galaxy.datatypes import metadata - -log = logging.getLogger(__name__) - -class GenericMolFile( data.Text ): - - MetadataElement( name="molecules", default=0, desc="Number of molecules", readonly=True, visible=False, optional=True, no_value=0 ) - - file_ext = "mol2/sdf/drf" - def check_filetype( self,filename ): - self.no_mols = commands.getstatusoutput("grep -c \\$\\$\\$\\$ "+filename) - if (self.no_mols[0] == 0) & (self.no_mols[1] > 0): - self.file_ext="sdf" - return True - self.no_mols = commands.getstatusoutput("grep -c @\<TRIPOS\>MOLECULE "+filename) - if (self.no_mols[0] == 0) & (self.no_mols[1] > 0): - self.file_ext="mol2" - return True - self.no_mols = commands.getstatusoutput("grep -c \"ligand id\" "+filename) - if (self.no_mols[0] == 0) & (self.no_mols[1] > 0): - self.file_ext="drf" - return True - self.no_mols = commands.getstatusoutput("grep -c HEADER "+filename) - if (self.no_mols[0] == 0) & (self.no_mols[1] > 0): - self.file_ext="pdb" - return True - return False - - def set_peek( self, dataset, is_multi_byte=False ): - if not dataset.dataset.purged: - if(self.check_filetype(dataset.file_name)) : - if (self.no_mols[1] == '1'): - dataset.blurb = "1 molecule" - else: - dataset.blurb = "%s molecules" % self.no_mols[1] - dataset.peek = data.get_file_peek( dataset.file_name, is_multi_byte=is_multi_byte ) - else: - dataset.peek = 'file does not exist' - dataset.blurb = 'file purged from disk' - - def get_mime(self): - return 'text/plain' - - -class GenericMultiMolFile( GenericMolFile ): - def set_peek( self, dataset, is_multi_byte=False ): - if not dataset.dataset.purged: - self.sniff(dataset.file_name) - if (self.no_mols[1] == '1'): - dataset.blurb = "1 molecule" - else: - dataset.blurb = "%s molecules" % self.no_mols[1] - dataset.peek = data.get_file_peek( dataset.file_name, is_multi_byte=is_multi_byte ) - else: - dataset.peek = 'file does not exist' - dataset.blurb = 'file purged from disk' - -class SDF( GenericMultiMolFile ): - file_ext = "sdf" - def sniff( self, filename ): - self.no_mols = commands.getstatusoutput("grep -c \\$\\$\\$\\$ "+filename) - if (self.no_mols[0] == 0) & (self.no_mols[1] > 0): - return True - else: - return False - -class MOL2( GenericMultiMolFile ): - file_ext = "mol2" - def sniff( self, filename ): - self.no_mols = commands.getstatusoutput("grep -c @\<TRIPOS\>MOLECULE "+filename) - if (self.no_mols[0] == 0) & (self.no_mols[1] > 0): - return True - else: - return False - -class FPS( GenericMultiMolFile ): - file_ext = "fps" - def sniff( self, filename ): - self.no_mols = commands.getstatusoutput("grep -c -v '^#' "+filename) - with open(filename) as in_handle: - for line_counter, line in enumerate(in_handle): - line = line.strip() - if line.startswith('#FPS1'): - return True - if line_counter > 10: - return False - -class DRF( GenericMultiMolFile ): - file_ext = "drf" - def sniff( self, filename ): - self.no_mols = commands.getstatusoutput("grep -c \"ligand id\" "+filename) - if (self.no_mols[0] == 0) & (self.no_mols[1] > 0): - return True - else: - return False - - -class PHAR( GenericMultiMolFile ): - MetadataElement( name="base_name", desc="base name", default='Phar', - readonly=True, set_in_upload=True) - file_ext = "phar" - def sniff( self, filename ): - self.no_mols = commands.getstatusoutput("grep -c -v '^#' "+filename) - return False - -class PDB( GenericMolFile ): - file_ext = "pdb" - def sniff( self, filename ): - self.no_mols = commands.getstatusoutput("grep -c HEADER "+filename) - if (self.no_mols[0] == 0) & (self.no_mols[1] > 0): - return True - else: - return False - def set_peek( self, dataset, is_multi_byte=False ): - #def set_peek( self, dataset, line_count=None, is_multi_byte=False ): - if not dataset.dataset.purged: - res = commands.getstatusoutput("lib/galaxy/datatypes/countResidues.sh "+dataset.file_name) - dataset.peek = res[1] - self.sniff(dataset.file_name) - if (self.no_mols[1] == '1'): - dataset.blurb = "1 protein structure" - else: - dataset.blurb = "%s protein structures"%self.no_mols[1] - else: - dataset.peek = 'file does not exist' - dataset.blurb = 'file purged from disk' - -class grd ( data.Text ) : - file_ext = "grd" - def set_peek( self, dataset, is_multi_byte=False ): - if not dataset.dataset.purged: - #dataset.peek = "" - dataset.blurb = "score-grids for docking" - else: - dataset.peek = 'file does not exist' - dataset.blurb = 'file purged from disk' - -class grdtgz ( data.Text ) : - file_ext = "grd.tgz" - def set_peek( self, dataset, is_multi_byte=False ): - if not dataset.dataset.purged: - #dataset.peek = "" - dataset.blurb = "compressed score-grids for docking" - else: - dataset.peek = 'file does not exist' - dataset.blurb = 'file purged from disk' - - -class InChI( GenericMultiMolFile ): - file_ext = "inchi" - def sniff( self, filename ): - self.no_mols = commands.getstatusoutput("grep -c '^InChI=' "+filename) - word_count = commands.getoutput("wc -w "+filename).split()[0] - - if self.no_mols[1] != word_count: - return False - - if (self.no_mols[0] == 0) & (self.no_mols[1] > 0): - return True - else: - return False - - def set_meta( self, dataset, **kwd ): - """ - Set the number of sequences and the number of data lines - in dataset. - """ - if self.max_optional_metadata_filesize >= 0 and dataset.get_size() > self.max_optional_metadata_filesize: - dataset.metadata.data_lines = None - dataset.metadata.sequences = None - return - #word_count = commands.getoutput("wc -w "+filename).split()[0] - # word_count are the lines of the file, if word_count and molecule count - # are the same, that must hold to be an InChI File, then that should be - # the same number as all non-empty lines - #dataset.metadata.data_lines = word_count - #int(commands.getoutput("grep -cve '^\s*$' "+filename)) - #dataset.metadata.molecules = word_count - - -class SMILES( GenericMultiMolFile ): - file_ext = "smi" - def sniff( self, filename ): - """ - Its hard or impossible to sniff a SMILES File. All what i know is the - word_count must be the same as the non-empty line count. And that i can - try to import the first SMILES and check if it is a molecule. - """ - - # that corresponds to non-empty line count - self.no_mols = commands.getstatusoutput("grep -cve '^\s*$' "+filename) - word_count = int(commands.getoutput("wc -w "+filename).split()[0]) - - if int(self.no_mols[1]) != word_count: - return False - - if (self.no_mols[0] == 0) & (int(self.no_mols[1]) > 0): - for line in open(filename): - line = line.strip() - if line: - # if we have atoms, we have a molecule - try: - if len(pybel.readstring('smi', line).atoms) > 0: - return True - else: - return False - except: - # if convert fails its not a smiles string - return False - return True - else: - return False - - def set_meta( self, dataset, **kwd ): - """ - Set the number of sequences and the number of data lines - in dataset. - """ - if self.max_optional_metadata_filesize >= 0 and dataset.get_size() > self.max_optional_metadata_filesize: - dataset.metadata.data_lines = None - dataset.metadata.sequences = None - return - - #word_count = int(commands.getoutput("wc -w "+filename).split()[0]) - # word_count are the lines of the file, if word_count and molecule count - # are the same, that must hold to be an InChI File, then that should be - # the same number as all non-empty lines - #dataset.metadata.data_lines = word_count - #dataset.metadata.molecules = word_count - -
--- a/datatypes/mol_to_inchi_converter.xml Tue Dec 25 05:16:25 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,15 +0,0 @@ -<tool id="CONVERTER_mol_to_mol2" name="MOL to MOL2" version="1.0.0"> - <description></description> - <command >obabel -imol $input -omol2 -O $output -e 2>&1</command> - <inputs> - <param name="input" type="data" format="mol" label="Molecules in MOL-format"/> - </inputs> - <outputs> - <data name="output" format="mol2"/> - </outputs> - <requirements> - <requirement type="binary">obabel</requirement> - </requirements> - <help> - </help> -</tool>
--- a/datatypes/mol_to_mol2_converter.xml Tue Dec 25 05:16:25 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,15 +0,0 @@ -<tool id="CONVERTER_mol_to_mol2" name="MOL to MOL2" version="1.0.0"> - <description></description> - <command >obabel -imol $input -omol2 -O $output -e 2>&1</command> - <inputs> - <param name="input" type="data" format="mol" label="Molecules in MOL-format"/> - </inputs> - <outputs> - <data name="output" format="mol2"/> - </outputs> - <requirements> - <requirement type="binary">obabel</requirement> - </requirements> - <help> - </help> -</tool>
--- a/datatypes/mol_to_smi_converter.xml Tue Dec 25 05:16:25 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,15 +0,0 @@ -<tool id="CONVERTER_mol_to_smi" name="MOL to SMILES" version="1.0.0"> - <description></description> - <command >obabel -imol $input -osmi -O $output -e 2>&1</command> - <inputs> - <param name="input" type="data" format="mol" label="Molecules in MOL-format"/> - </inputs> - <outputs> - <data name="output" format="smi"/> - </outputs> - <requirements> - <requirement type="binary">obabel</requirement> - </requirements> - <help> - </help> -</tool>
--- a/datatypes/sdf_to_inchi_converter.xml Tue Dec 25 05:16:25 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,15 +0,0 @@ -<tool id="CONVERTER_sdf_to_inchi" name="SDF to InChI" version="1.0.0"> - <description></description> - <command >obabel -isdf $input -oinchi -O $output -e 2>&1</command> - <inputs> - <param name="input" type="data" format="sdf" label="Molecules in SD-format"/> - </inputs> - <outputs> - <data name="output" format="inchi"/> - </outputs> - <requirements> - <requirement type="binary">obabel</requirement> - </requirements> - <help> - </help> -</tool>
--- a/datatypes/sdf_to_mol2_converter.xml Tue Dec 25 05:16:25 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,15 +0,0 @@ -<tool id="CONVERTER_sdf_to_mol2" name="SDF to mol2" version="1.0.0"> - <description></description> - <command >obabel -isdf $input -omol2 -O $output -e 2>&1</command> - <inputs> - <param name="input" type="data" format="sdf" label="Molecules in SD-format"/> - </inputs> - <outputs> - <data name="output" format="mol2"/> - </outputs> - <requirements> - <requirement type="binary">obabel</requirement> - </requirements> - <help> - </help> -</tool>
--- a/datatypes/sdf_to_smi_converter.xml Tue Dec 25 05:16:25 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,15 +0,0 @@ -<tool id="CONVERTER_sdf_to_smiles" name="SDF to SMILES" version="1.0.0"> - <description></description> - <command >obabel -isdf $input -osmi -O $output -e 2>&1</command> - <inputs> - <param name="input" type="data" format="sdf" label="Molecules in SD-format"/> - </inputs> - <outputs> - <data name="output" format="smi"/> - </outputs> - <requirements> - <requirement type="binary">obabel</requirement> - </requirements> - <help> - </help> -</tool>
--- a/datatypes/smi_to_inchi_converter.xml Tue Dec 25 05:16:25 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,15 +0,0 @@ -<tool id="CONVERTER_SMILES_to_inchi" name="SMILES to InChI" version="1.0.0"> - <description></description> - <command >obabel -ismi $input -oinchi -O $output -e 2>&1</command> - <inputs> - <param name="input" type="data" format="smi" label="Molecules in SMILES format"/> - </inputs> - <outputs> - <data name="output" format="inchi"/> - </outputs> - <requirements> - <requirement type="binary">obabel</requirement> - </requirements> - <help> - </help> -</tool>
--- a/datatypes/smi_to_mol2_converter.xml Tue Dec 25 05:16:25 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,15 +0,0 @@ -<tool id="CONVERTER_SMILES_to_MOL2" name="SMILES to MOL2" version="1.0.0"> - <description></description> - <command >obabel -ismi $input -omol2 -O $output -e 2>&1</command> - <inputs> - <param name="input" type="data" format="smi" label="Molecules in SMILES format"/> - </inputs> - <outputs> - <data name="output" format="mol2"/> - </outputs> - <requirements> - <requirement type="binary">obabel</requirement> - </requirements> - <help> - </help> -</tool>
--- a/datatypes/smi_to_mol_converter.xml Tue Dec 25 05:16:25 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,15 +0,0 @@ -<tool id="CONVERTER_SMILES_to_MOL" name="SMILES to MOL" version="1.0.0"> - <description></description> - <command >obabel -ismi $input -omol -O $output -e 2>&1</command> - <inputs> - <param name="input" type="data" format="smi" label="Molecules in SMILES format"/> - </inputs> - <outputs> - <data name="output" format="mol"/> - </outputs> - <requirements> - <requirement type="binary">obabel</requirement> - </requirements> - <help> - </help> -</tool>
--- a/datatypes/smi_to_sdf_converter.xml Tue Dec 25 05:16:25 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,15 +0,0 @@ -<tool id="CONVERTER_SMILES_to_sdf" name="SMILES to SDF" version="1.0.0"> - <description></description> - <command >obabel -ismi $input -osdf -O $output -e 2>&1</command> - <inputs> - <param name="input" type="data" format="smi" label="Molecules in SMILES format"/> - </inputs> - <outputs> - <data name="output" format="sdf"/> - </outputs> - <requirements> - <requirement type="binary">obabel</requirement> - </requirements> - <help> - </help> -</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/datatypes_conf.xml Tue Mar 26 13:00:19 2013 -0400 @@ -0,0 +1,50 @@ +<?xml version="1.0"?> + <datatypes> + <datatype_files> + <datatype_file name="molecules.py"/> + </datatype_files> + <registration> + <!--Cheminformatics Datatypes --> + <datatype extension="mol" type="galaxy.datatypes.molecules:MOL" display_in_upload="True"> + <converter file="mol_to_inchi_converter.xml" target_datatype="inchi"/> + <converter file="mol_to_mol2_converter.xml" target_datatype="mol2"/> + <converter file="mol_to_smi_converter.xml" target_datatype="smi"/> + </datatype> + <datatype extension="mol2" type="galaxy.datatypes.molecules:MOL2" display_in_upload="False"> + <converter file="mol2_to_inchi_converter.xml" target_datatype="inchi"/> + <converter file="mol2_to_mol_converter.xml" target_datatype="mol"/> + <converter file="mol2_to_smi_converter.xml" target_datatype="smi"/> + <converter file="mol2_to_sdf_converter.xml" target_datatype="sdf"/> + </datatype> + <datatype extension="inchi" type="galaxy.datatypes.molecules:InChI" display_in_upload="True"> + <converter file="inchi_to_mol_converter.xml" target_datatype="mol"/> + <converter file="inchi_to_mol2_converter.xml" target_datatype="mol2"/> + <converter file="inchi_to_smi_converter.xml" target_datatype="smi"/> + <converter file="inchi_to_sdf_converter.xml" target_datatype="sdf"/> + </datatype> + <datatype extension="smi" type="galaxy.datatypes.molecules:SMILES" display_in_upload="True"> + <converter file="smi_to_mol_converter.xml" target_datatype="mol"/> + <converter file="smi_to_mol2_converter.xml" target_datatype="mol2"/> + <converter file="smi_to_inchi_converter.xml" target_datatype="inchi"/> + <converter file="smi_to_sdf_converter.xml" target_datatype="sdf"/> + <converter file="smi_to_smi_converter.xml" target_datatype="smi"/> + </datatype> + <datatype extension="sdf" type="galaxy.datatypes.molecules:SDF" display_in_upload="True"> + <converter file="sdf_to_inchi_converter.xml" target_datatype="inchi"/> + <converter file="sdf_to_smi_converter.xml" target_datatype="smi"/> + <converter file="sdf_to_mol2_converter.xml" target_datatype="mol2"/> + </datatype> + <datatype extension="fps" type="galaxy.datatypes.molecules:FPS" mimetype="text/html" display_in_upload="True" /> + <datatype extension="obfs" type="galaxy.datatypes.molecules:OBFS" mimetype="text/html" display_in_upload="False" /> + <datatype extension="phar" type="galaxy.datatypes.molecules:PHAR" display_in_upload="False" /> + <datatype extension="pdb" type="galaxy.datatypes.molecules:PDB" display_in_upload="True" /> + </registration> + <sniffers> + <sniffer type="galaxy.datatypes.molecules:SDF"/> + <sniffer type="galaxy.datatypes.molecules:PDB"/> + <sniffer type="galaxy.datatypes.molecules:MOL2"/> + <sniffer type="galaxy.datatypes.molecules:InChI"/> + <sniffer type="galaxy.datatypes.molecules:FPS"/> + <!-- TODO: see molecules.py <sniffer type="galaxy.datatypes.molecules:SMILES"/>--> + </sniffers> +</datatypes>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/inchi_to_mol2_converter.xml Tue Mar 26 13:00:19 2013 -0400 @@ -0,0 +1,16 @@ +<tool id="CONVERTER_inchi_to_mol2" name="InChI to MOL2" version="1.0.0"> + <description></description> + <parallelism method="multi" split_inputs="input" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="output"></parallelism> + <requirements> + <requirement type="package" version="2.3.2">openbabel</requirement> + </requirements> + <command >obabel -iinchi "${input}" -omol2 -O "${output}" -e 2>&1</command> + <inputs> + <param name="input" type="data" format="inchi" label="Molecules in InChI format"/> + </inputs> + <outputs> + <data name="output" format="mol2"/> + </outputs> + <help> + </help> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/inchi_to_mol_converter.xml Tue Mar 26 13:00:19 2013 -0400 @@ -0,0 +1,16 @@ +<tool id="CONVERTER_inchi_to_mol" name="InChI to MOL" version="1.0.0"> + <description></description> + <parallelism method="multi" split_inputs="input" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="output"></parallelism> + <requirements> + <requirement type="package" version="2.3.2">openbabel</requirement> + </requirements> + <command >obabel -iinchi "${input}" -omol -O "${output}" -e 2>&1</command> + <inputs> + <param name="input" type="data" format="inchi" label="Molecules in InChI-format"/> + </inputs> + <outputs> + <data name="output" format="mol"/> + </outputs> + <help> + </help> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/inchi_to_sdf_converter.xml Tue Mar 26 13:00:19 2013 -0400 @@ -0,0 +1,16 @@ +<tool id="CONVERTER_inchi_to_sdf" name="InChI to SDF" version="1.0.0"> + <description></description> + <parallelism method="multi" split_inputs="input" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="output"></parallelism> + <requirements> + <requirement type="package" version="2.3.2">openbabel</requirement> + </requirements> + <command >obabel -iinchi "${input}" -osdf -O "${output}" -e 2>&1</command> + <inputs> + <param name="input" type="data" format="inchi" label="Molecules in InChI format"/> + </inputs> + <outputs> + <data name="output" format="sdf"/> + </outputs> + <help> + </help> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/inchi_to_smi_converter.xml Tue Mar 26 13:00:19 2013 -0400 @@ -0,0 +1,16 @@ +<tool id="CONVERTER_inchi_to_smi" name="InChI to SMILES" version="1.0.0"> + <description></description> + <parallelism method="multi" split_inputs="input" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="output"></parallelism> + <requirements> + <requirement type="package" version="2.3.2">openbabel</requirement> + </requirements> + <command >obabel -iinchi "${input}" -osmi -O "${output}" -e 2>&1</command> + <inputs> + <param name="input" type="data" format="inchi" label="Molecules in InChI format"/> + </inputs> + <outputs> + <data name="output" format="smi"/> + </outputs> + <help> + </help> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/mol2_to_inchi_converter.xml Tue Mar 26 13:00:19 2013 -0400 @@ -0,0 +1,16 @@ +<tool id="CONVERTER_mol2_to_inchi" name="MOL2 to InChI" version="1.0.0"> + <description></description> + <parallelism method="multi" split_inputs="input" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="output"></parallelism> + <requirements> + <requirement type="package" version="2.3.2">openbabel</requirement> + </requirements> + <command >obabel -imol2 "${input}" -oinchi -O "${output}" -e 2>&1</command> + <inputs> + <param name="input" type="data" format="mol2" label="Molecules in MOL2-format"/> + </inputs> + <outputs> + <data name="output" format="inchi"/> + </outputs> + <help> + </help> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/mol2_to_mol_converter.xml Tue Mar 26 13:00:19 2013 -0400 @@ -0,0 +1,16 @@ +<tool id="CONVERTER_mol2_to_mol" name="MOL2 to MOL" version="1.0.0"> + <description></description> + <parallelism method="multi" split_inputs="input" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="output"></parallelism> + <requirements> + <requirement type="package" version="2.3.2">openbabel</requirement> + </requirements> + <command >obabel -imol2 "${input}" -omol -O "${output}" -e 2>&1</command> + <inputs> + <param name="input" type="data" format="mol2" label="Molecules in MOL2-format"/> + </inputs> + <outputs> + <data name="output" format="mol"/> + </outputs> + <help> + </help> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/mol2_to_sdf_converter.xml Tue Mar 26 13:00:19 2013 -0400 @@ -0,0 +1,16 @@ +<tool id="CONVERTER_mol2_to_sdf" name="MOL2 to SDF" version="1.0.0"> + <description></description> + <parallelism method="multi" split_inputs="input" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="output"></parallelism> + <requirements> + <requirement type="package" version="2.3.2">openbabel</requirement> + </requirements> + <command >obabel -imol2 "${input}" -osdf "${output}" -e 2>&1</command> + <inputs> + <param name="input" type="data" format="mol2" label="Molecules in MOL2-format"/> + </inputs> + <outputs> + <data name="output" format="sdf"/> + </outputs> + <help> + </help> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/mol2_to_smi_converter.xml Tue Mar 26 13:00:19 2013 -0400 @@ -0,0 +1,16 @@ +<tool id="CONVERTER_mol2_to_smi" name="MOL2 to SMILES" version="1.0.0"> + <description></description> + <parallelism method="multi" split_inputs="input" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="output"></parallelism> + <requirements> + <requirement type="package" version="2.3.2">openbabel</requirement> + </requirements> + <command >obabel -imol2 "${input}" -omol "${output}" -e 2>&1</command> + <inputs> + <param name="input" type="data" format="mol2" label="Molecules in MOL2-format"/> + </inputs> + <outputs> + <data name="output" format="smi"/> + </outputs> + <help> + </help> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/mol_to_inchi_converter.xml Tue Mar 26 13:00:19 2013 -0400 @@ -0,0 +1,15 @@ +<tool id="CONVERTER_mol_to_mol2" name="MOL to MOL2" version="1.0.0"> + <description></description> + <requirements> + <requirement type="package" version="2.3.2">openbabel</requirement> + </requirements> + <command >obabel -imol "${input}" -omol2 -O "${output}" -e 2>&1</command> + <inputs> + <param name="input" type="data" format="mol" label="Molecules in MOL-format"/> + </inputs> + <outputs> + <data name="output" format="mol2"/> + </outputs> + <help> + </help> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/mol_to_mol2_converter.xml Tue Mar 26 13:00:19 2013 -0400 @@ -0,0 +1,15 @@ +<tool id="CONVERTER_mol_to_mol2" name="MOL to MOL2" version="1.0.0"> + <description></description> + <requirements> + <requirement type="package" version="2.3.2">openbabel</requirement> + </requirements> + <command >obabel -imol "${input}" -omol2 -O "${output}" -e 2>&1</command> + <inputs> + <param name="input" type="data" format="mol" label="Molecules in MOL-format"/> + </inputs> + <outputs> + <data name="output" format="mol2"/> + </outputs> + <help> + </help> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/mol_to_smi_converter.xml Tue Mar 26 13:00:19 2013 -0400 @@ -0,0 +1,15 @@ +<tool id="CONVERTER_mol_to_smi" name="MOL to SMILES" version="1.0.0"> + <description></description> + <requirements> + <requirement type="package" version="2.3.2">openbabel</requirement> + </requirements> + <command >obabel -imol "${input}" -osmi -O "${output}" -e 2>&1</command> + <inputs> + <param name="input" type="data" format="mol" label="Molecules in MOL-format"/> + </inputs> + <outputs> + <data name="output" format="smi"/> + </outputs> + <help> + </help> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/molecules.py Tue Mar 26 13:00:19 2013 -0400 @@ -0,0 +1,585 @@ +# -*- coding: utf-8 -*- + +from galaxy.datatypes import data +import logging +from galaxy.datatypes.sniff import get_headers, get_test_fname +from galaxy.datatypes.data import get_file_peek +from galaxy.datatypes.tabular import Tabular +from galaxy.datatypes.binary import Binary +import subprocess +import os +#import pybel +#import openbabel +#openbabel.obErrorLog.StopLogging() + +from galaxy.datatypes.metadata import MetadataElement +from galaxy.datatypes import metadata + +log = logging.getLogger(__name__) + +def count_special_lines( word, filename, invert = False ): + """ + searching for special 'words' using the grep tool + grep is used to speed up the searching and counting + The number of hits is returned. + """ + try: + cmd = ["grep", "-c"] + if invert: + cmd.append('-v') + cmd.extend([word, filename]) + out = subprocess.Popen(cmd, stdout=subprocess.PIPE) + return int(out.communicate()[0].split()[0]) + except: + pass + return 0 + +def count_lines( filename, non_empty = False): + """ + counting the number of lines from the 'filename' file + """ + try: + if non_empty: + out = subprocess.Popen(['grep', '-cve', '^\s*$', filename], stdout=subprocess.PIPE) + else: + out = subprocess.Popen(['wc', '-l', filename], stdout=subprocess.PIPE) + return int(out.communicate()[0].split()[0]) + except: + pass + return 0 + + +class GenericMolFile( data.Text ): + """ + abstract class for most of the molecule files + """ + MetadataElement( name="number_of_molecules", default=0, desc="Number of molecules", readonly=True, visible=True, optional=True, no_value=0 ) + + def set_peek( self, dataset, is_multi_byte=False ): + if not dataset.dataset.purged: + dataset.peek = get_file_peek( dataset.file_name, is_multi_byte=is_multi_byte ) + if (dataset.metadata.number_of_molecules == 1): + dataset.blurb = "1 molecule" + else: + dataset.blurb = "%s molecules" % dataset.metadata.number_of_molecules + dataset.peek = data.get_file_peek( dataset.file_name, is_multi_byte=is_multi_byte ) + else: + dataset.peek = 'file does not exist' + dataset.blurb = 'file purged from disk' + + def get_mime(self): + return 'text/plain' + + + +class SDF( GenericMolFile ): + file_ext = "sdf" + def sniff( self, filename ): + if count_special_lines("^\$\$\$\$", filename) > 0: + return True + else: + return False + + def set_meta( self, dataset, **kwd ): + """ + Set the number of lines of data in dataset. + """ + dataset.metadata.number_of_molecules = count_special_lines("^\$\$\$\$", dataset.file_name)#self.count_data_lines(dataset.file_name) + + def split( cls, input_datasets, subdir_generator_function, split_params): + """ + Split the input files by molecule records. + """ + if split_params is None: + return None + + if len(input_datasets) > 1: + raise Exception("SD-file splitting does not support multiple files") + input_files = [ds.file_name for ds in input_datasets] + + chunk_size = None + if split_params['split_mode'] == 'number_of_parts': + raise Exception('Split mode "%s" is currently not implemented for SD-files.' % split_params['split_mode']) + elif split_params['split_mode'] == 'to_size': + chunk_size = int(split_params['split_size']) + else: + raise Exception('Unsupported split mode %s' % split_params['split_mode']) + + def _read_sdf_records( filename ): + lines = [] + with open(filename) as handle: + for line in handle: + lines.append( line ) + if line.startswith("$$$$"): + yield lines + lines = [] + + def _write_part_sdf_file( accumulated_lines ): + part_dir = subdir_generator_function() + part_path = os.path.join(part_dir, os.path.basename(input_files[0])) + part_file = open(part_path, 'w') + part_file.writelines( accumulated_lines ) + part_file.close() + + try: + sdf_records = _read_sdf_records( input_files[0] ) + sdf_lines_accumulated = [] + for counter, sdf_record in enumerate( sdf_records, start = 1): + sdf_lines_accumulated.extend( sdf_record ) + if counter % chunk_size == 0: + _write_part_sdf_file( sdf_lines_accumulated ) + sdf_lines_accumulated = [] + if sdf_lines_accumulated: + _write_part_sdf_file( sdf_lines_accumulated ) + except Exception, e: + log.error('Unable to split files: %s' % str(e)) + raise + split = classmethod(split) + + +class MOL2( GenericMolFile ): + file_ext = "mol2" + def sniff( self, filename ): + if count_special_lines("@\<TRIPOS\>MOLECULE", filename) > 0: + return True + else: + return False + + def set_meta( self, dataset, **kwd ): + """ + Set the number of lines of data in dataset. + """ + dataset.metadata.number_of_molecules = count_special_lines("@<TRIPOS>MOLECULE", dataset.file_name)#self.count_data_lines(dataset) + + def split( cls, input_datasets, subdir_generator_function, split_params): + """ + Split the input files by molecule records. + """ + if split_params is None: + return None + + if len(input_datasets) > 1: + raise Exception("MOL2-file splitting does not support multiple files") + input_files = [ds.file_name for ds in input_datasets] + + chunk_size = None + if split_params['split_mode'] == 'number_of_parts': + raise Exception('Split mode "%s" is currently not implemented for MOL2-files.' % split_params['split_mode']) + elif split_params['split_mode'] == 'to_size': + chunk_size = int(split_params['split_size']) + else: + raise Exception('Unsupported split mode %s' % split_params['split_mode']) + + def _read_sdf_records( filename ): + lines = [] + start = True + with open(filename) as handle: + for line in handle: + if line.startswith("@<TRIPOS>MOLECULE"): + if start: + start = False + else: + yield lines + lines = [] + lines.append( line ) + + def _write_part_mol2_file( accumulated_lines ): + part_dir = subdir_generator_function() + part_path = os.path.join(part_dir, os.path.basename(input_files[0])) + part_file = open(part_path, 'w') + part_file.writelines( accumulated_lines ) + part_file.close() + + try: + sdf_records = _read_sdf_records( input_files[0] ) + sdf_lines_accumulated = [] + for counter, sdf_record in enumerate( sdf_records, start = 1): + sdf_lines_accumulated.extend( sdf_record ) + if counter % chunk_size == 0: + _write_part_mol2_file( sdf_lines_accumulated ) + sdf_lines_accumulated = [] + if sdf_lines_accumulated: + _write_part_mol2_file( sdf_lines_accumulated ) + except Exception, e: + log.error('Unable to split files: %s' % str(e)) + raise + split = classmethod(split) + + + +class FPS( GenericMolFile ): + """ + chemfp fingerprint file: http://code.google.com/p/chem-fingerprints/wiki/FPS + """ + file_ext = "fps" + def sniff( self, filename ): + header = get_headers( filename, sep='\t', count=1 ) + if header[0][0].strip() == '#FPS1': + return True + else: + return False + + def set_meta( self, dataset, **kwd ): + """ + Set the number of lines of data in dataset. + """ + dataset.metadata.number_of_molecules = count_special_lines('^#', dataset.file_name, invert = True)#self.count_data_lines(dataset) + + + def split( cls, input_datasets, subdir_generator_function, split_params): + """ + Split the input files by fingerprint records. + """ + if split_params is None: + return None + + if len(input_datasets) > 1: + raise Exception("FPS-file splitting does not support multiple files") + input_files = [ds.file_name for ds in input_datasets] + + chunk_size = None + if split_params['split_mode'] == 'number_of_parts': + raise Exception('Split mode "%s" is currently not implemented for MOL2-files.' % split_params['split_mode']) + elif split_params['split_mode'] == 'to_size': + chunk_size = int(split_params['split_size']) + else: + raise Exception('Unsupported split mode %s' % split_params['split_mode']) + + + def _write_part_fingerprint_file( accumulated_lines ): + part_dir = subdir_generator_function() + part_path = os.path.join(part_dir, os.path.basename(input_files[0])) + part_file = open(part_path, 'w') + part_file.writelines( accumulated_lines ) + part_file.close() + + try: + header_lines = [] + lines_accumulated = [] + fingerprint_counter = 0 + for line in open( input_files[0] ): + if not line.strip(): + continue + if line.startswith('#'): + header_lines.append( line ) + else: + fingerprint_counter += 1 + lines_accumulated.append( line ) + if fingerprint_counter != 0 and fingerprint_counter % chunk_size == 0: + _write_part_fingerprint_file( header_lines + lines_accumulated ) + lines_accumulated = [] + if lines_accumulated: + _write_part_fingerprint_file( header_lines + lines_accumulated ) + except Exception, e: + log.error('Unable to split files: %s' % str(e)) + raise + split = classmethod(split) + + + def merge(split_files, output_file): + """ + Merging fps files requires merging the header manually. + We take the header from the first file. + """ + if len(split_files) == 1: + #For one file only, use base class method (move/copy) + return data.Text.merge(split_files, output_file) + if not split_files: + raise ValueError("No fps files given, %r, to merge into %s" \ + % (split_files, output_file)) + out = open(output_file, "w") + first = True + for filename in split_files: + with open(filename) as handle: + for line in handle: + if line.startswith('#'): + if first: + out.write(line) + else: + # line is no header and not a comment, we assume the first header is written to out and we set 'first' to False + first = False + out.write(line) + out.close() + merge = staticmethod(merge) + + + +class OBFS( Binary ): + """OpenBabel Fastsearch format (fs).""" + file_ext = 'fs' + composite_type ='basic' + allow_datatype_change = False + + MetadataElement( name="base_name", default='OpenBabel Fastsearch Index', + readonly=True, visible=True, optional=True,) + + def __init__(self,**kwd): + """ + A Fastsearch Index consists of a binary file with the fingerprints + and a pointer the actual molecule file. + """ + Binary.__init__(self, **kwd) + self.add_composite_file('molecule.fs', is_binary = True, + description = 'OpenBabel Fastsearch Index' ) + self.add_composite_file('molecule.sdf', optional=True, + is_binary = False, description = 'Molecule File' ) + self.add_composite_file('molecule.smi', optional=True, + is_binary = False, description = 'Molecule File' ) + self.add_composite_file('molecule.inchi', optional=True, + is_binary = False, description = 'Molecule File' ) + self.add_composite_file('molecule.mol2', optional=True, + is_binary = False, description = 'Molecule File' ) + self.add_composite_file('molecule.cml', optional=True, + is_binary = False, description = 'Molecule File' ) + + def set_peek( self, dataset, is_multi_byte=False ): + """Set the peek and blurb text.""" + if not dataset.dataset.purged: + dataset.peek = "OpenBabel Fastsearch Index" + dataset.blurb = "OpenBabel Fastsearch Index" + else: + dataset.peek = "file does not exist" + dataset.blurb = "file purged from disk" + + def display_peek( self, dataset ): + """Create HTML content, used for displaying peek.""" + try: + return dataset.peek + except: + return "OpenBabel Fastsearch Index" + + def display_data(self, trans, data, preview=False, filename=None, + to_ext=None, size=None, offset=None, **kwd): + """Apparently an old display method, but still gets called. + + This allows us to format the data shown in the central pane via the "eye" icon. + """ + return "This is a OpenBabel Fastsearch format. You can speed up your similarity and substructure search with it." + + def get_mime(self): + """Returns the mime type of the datatype (pretend it is text for peek)""" + return 'text/plain' + + def merge(split_files, output_file, extra_merge_args): + """Merging Fastsearch indices is not supported.""" + raise NotImplementedError("Merging Fastsearch indices is not supported.") + + def split( cls, input_datasets, subdir_generator_function, split_params): + """Splitting Fastsearch indices is not supported.""" + if split_params is None: + return None + raise NotImplementedError("Splitting Fastsearch indices is not possible.") + + + +class DRF( GenericMolFile ): + file_ext = "drf" + + def set_meta( self, dataset, **kwd ): + """ + Set the number of lines of data in dataset. + """ + dataset.metadata.number_of_molecules = count_special_lines('\"ligand id\"', dataset.file_name, invert = True)#self.count_data_lines(dataset) + + +class PHAR( GenericMolFile ): + file_ext = "phar" + def set_peek( self, dataset, is_multi_byte=False ): + if not dataset.dataset.purged: + dataset.peek = get_file_peek( dataset.file_name, is_multi_byte=is_multi_byte ) + dataset.blurb = "pharmacophore" + else: + dataset.peek = 'file does not exist' + dataset.blurb = 'file purged from disk' + + +class PDB( GenericMolFile ): + file_ext = "pdb" + def sniff( self, filename ): + headers = get_headers( filename, sep=' ', count=300 ) + h = t = c = s = k = e = False + for line in headers: + section_name = line[0].strip() + if section_name == 'HEADER': + h = True + elif section_name == 'TITLE': + t = True + elif section_name == 'COMPND': + c = True + elif section_name == 'SOURCE': + s = True + elif section_name == 'KEYWDS': + k = True + elif section_name == 'EXPDTA': + e = True + + if h*t*c*s*k*e == True: + return True + else: + return False + + def set_peek( self, dataset, is_multi_byte=False ): + if not dataset.dataset.purged: + atom_numbers = count_special_lines("^ATOM", dataset.file_name) + hetatm_numbers = count_special_lines("^HETATM", dataset.file_name) + dataset.peek = get_file_peek( dataset.file_name, is_multi_byte=is_multi_byte ) + dataset.blurb = "%s atoms and %s HET-atoms" % (atom_numbers, hetatm_numbers) + else: + dataset.peek = 'file does not exist' + dataset.blurb = 'file purged from disk' + + +class grd( data.Text ): + file_ext = "grd" + def set_peek( self, dataset, is_multi_byte=False ): + if not dataset.dataset.purged: + dataset.peek = get_file_peek( dataset.file_name, is_multi_byte=is_multi_byte ) + dataset.blurb = "grids for docking" + else: + dataset.peek = 'file does not exist' + dataset.blurb = 'file purged from disk' + + +class grdtgz( Binary ): + file_ext = "grd.tgz" + def set_peek( self, dataset, is_multi_byte=False ): + if not dataset.dataset.purged: + dataset.peek = 'binary data' + dataset.blurb = "compressed grids for docking" + else: + dataset.peek = 'file does not exist' + dataset.blurb = 'file purged from disk' + + +class InChI( Tabular ): + file_ext = "inchi" + column_names = [ 'InChI' ] + MetadataElement( name="columns", default=2, desc="Number of columns", readonly=True, visible=False ) + MetadataElement( name="column_types", default=['str'], param=metadata.ColumnTypesParameter, desc="Column types", readonly=True, visible=False ) + MetadataElement( name="number_of_molecules", default=0, desc="Number of molecules", readonly=True, visible=True, optional=True, no_value=0 ) + + def set_meta( self, dataset, **kwd ): + """ + Set the number of lines of data in dataset. + """ + dataset.metadata.number_of_molecules = self.count_data_lines(dataset) + + def set_peek( self, dataset, is_multi_byte=False ): + if not dataset.dataset.purged: + dataset.peek = get_file_peek( dataset.file_name, is_multi_byte=is_multi_byte ) + if (dataset.metadata.number_of_molecules == 1): + dataset.blurb = "1 molecule" + else: + dataset.blurb = "%s molecules" % dataset.metadata.number_of_molecules + dataset.peek = data.get_file_peek( dataset.file_name, is_multi_byte=is_multi_byte ) + else: + dataset.peek = 'file does not exist' + dataset.blurb = 'file purged from disk' + + def sniff( self, filename ): + """ + InChI files starts with 'InChI=' + """ + inchi_lines = get_headers( filename, sep=' ', count=10 ) + for inchi in inchi_lines: + if not inchi[0].startswith('InChI='): + return False + return True + + +class SMILES( Tabular ): + file_ext = "smi" + column_names = [ 'SMILES', 'TITLE' ] + MetadataElement( name="columns", default=2, desc="Number of columns", readonly=True, visible=False ) + MetadataElement( name="column_types", default=['str','str'], param=metadata.ColumnTypesParameter, desc="Column types", readonly=True, visible=False ) + MetadataElement( name="number_of_molecules", default=0, desc="Number of molecules", readonly=True, visible=True, optional=True, no_value=0 ) + + def set_meta( self, dataset, **kwd ): + """ + Set the number of lines of data in dataset. + """ + dataset.metadata.number_of_molecules = self.count_data_lines(dataset) + + def set_peek( self, dataset, is_multi_byte=False ): + if not dataset.dataset.purged: + dataset.peek = get_file_peek( dataset.file_name, is_multi_byte=is_multi_byte ) + if (dataset.metadata.number_of_molecules == 1): + dataset.blurb = "1 molecule" + else: + dataset.blurb = "%s molecules" % dataset.metadata.number_of_molecules + dataset.peek = data.get_file_peek( dataset.file_name, is_multi_byte=is_multi_byte ) + else: + dataset.peek = 'file does not exist' + dataset.blurb = 'file purged from disk' + + + ''' + def sniff( self, filename ): + """ + Its hard or impossible to sniff a SMILES File. We can + try to import the first SMILES and check if it is a molecule, but + currently its not possible to use external libraries from the toolshed + in datatype definition files. TODO + """ + self.molecule_number = count_lines( filename, non_empty = True ) + word_count = count_lines( filename ) + + if self.molecule_number != word_count: + return False + + if self.molecule_number > 0: + # test first 3 SMILES + smiles_lines = get_headers( filename, sep='\t', count=3 ) + for smiles_line in smiles_lines: + if len(smiles_line) > 2: + return False + smiles = smiles_line[0] + try: + # if we have atoms, we have a molecule + if not len( pybel.readstring('smi', smiles).atoms ) > 0: + return False + except: + # if convert fails its not a smiles string + return False + return True + else: + return False + ''' + + +if __name__ == '__main__': + """ + TODO: We need to figure out, how to put example files under /lib/galaxy/datatypes/test/ from a toolshed, so that doctest can work properly. + """ + inchi = get_test_fname('drugbank_drugs.inchi') + smiles = get_test_fname('drugbank_drugs.smi') + sdf = get_test_fname('drugbank_drugs.sdf') + fps = get_test_fname('50_chemfp_fingerprints_FPS1.fps') + pdb = get_test_fname('2zbz.pdb') + + print 'SMILES test' + print SMILES().sniff(smiles), 'smi' + print SMILES().sniff(inchi) + print SMILES().sniff(pdb) + + print 'InChI test' + print InChI().sniff(smiles) + print InChI().sniff(sdf) + print InChI().sniff(inchi), 'inchi' + + print 'FPS test' + print FPS().sniff(smiles) + print FPS().sniff(sdf) + f = FPS() + print f.sniff(fps) + + print 'SDF test' + print SDF().sniff(smiles) + print SDF().sniff(sdf), 'sdf' + print SDF().sniff(fps) + + print 'PDB test' + print PDB().sniff(smiles) + print PDB().sniff(sdf) + print PDB().sniff(fps) + print PDB().sniff(pdb), 'pdb'
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/repository_dependencies.xml Tue Mar 26 13:00:19 2013 -0400 @@ -0,0 +1,4 @@ +<?xml version="1.0"?> +<repositories description="This requires the OpenBabel binaries and python bindings (e.g. obabel, obgrep)."> + <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="package_openbabel_2_3" owner="bgruening" changeset_revision="9e07452137da" /> +</repositories>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/sdf_to_inchi_converter.xml Tue Mar 26 13:00:19 2013 -0400 @@ -0,0 +1,16 @@ +<tool id="CONVERTER_sdf_to_inchi" name="SDF to InChI" version="1.0.0"> + <description></description> + <parallelism method="multi" split_inputs="input" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="output"></parallelism> + <requirements> + <requirement type="package" version="2.3.2">openbabel</requirement> + </requirements> + <command >obabel -isdf "${input}" -oinchi -O "${output}" -e 2>&1</command> + <inputs> + <param name="input" type="data" format="sdf" label="Molecules in SD-format"/> + </inputs> + <outputs> + <data name="output" format="inchi"/> + </outputs> + <help> + </help> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/sdf_to_mol2_converter.xml Tue Mar 26 13:00:19 2013 -0400 @@ -0,0 +1,16 @@ +<tool id="CONVERTER_sdf_to_mol2" name="SDF to mol2" version="1.0.0"> + <description></description> + <parallelism method="multi" split_inputs="input" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="output"></parallelism> + <requirements> + <requirement type="package" version="2.3.2">openbabel</requirement> + </requirements> + <command >obabel -isdf "${input}" -omol2 -O "${output}" -e 2>&1</command> + <inputs> + <param name="input" type="data" format="sdf" label="Molecules in SD-format"/> + </inputs> + <outputs> + <data name="output" format="mol2"/> + </outputs> + <help> + </help> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/sdf_to_smi_converter.xml Tue Mar 26 13:00:19 2013 -0400 @@ -0,0 +1,42 @@ +<tool id="CONVERTER_sdf_to_smiles" name="SDF to SMILES" version="1.0.1"> + <description></description> + <parallelism method="multi" split_inputs="input" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="output"></parallelism> + <requirements> + <requirement type="package" version="2.3.2">openbabel</requirement> + </requirements> + <command > + obabel -isdf "${input}" + #if $can: + -ocan + #else: + -osmi + #end if + -O "${output}" -e + $remove_h + #if $iso_chi or $can or $exp_h: + -x$iso_chi$exp_h$can + #end if + #if $dative_bonds: + -b + #end if + #if int($ph) >= 0: + -p $ph + #end if + + 2>&1 + </command> + <inputs> + <param name="input" type="data" format="sdf" label="Molecules in SD-format"/> + <param name="iso_chi" type="boolean" label="Do not include isotopic or chiral markings (-xi)" truevalue="i" falsevalue="" checked="false" /> + <param name="can" type="boolean" label="Output in canonical form (-xc)" truevalue="c" falsevalue="" checked="false" /> + <param name="exp_h" type="boolean" label="Output explicit hydrogens as such (-xh)" truevalue="h" falsevalue="" checked="false" /> + <param name="remove_h" type="boolean" label="Delete hydrogen atoms (-d)" truevalue="-d" falsevalue="" /> + <param name="ph" size="3" type="float" value="-1" label="Add hydrogens appropriate for pH (-p)" help="-1 means deactivated"/> + <param name="dative_bonds" type="boolean" label="Convert dative bonds (e.g. [N+]([O-])=O to N(=O)=O) (-b)" truevalue="-b" falsevalue="" /> + </inputs> + <outputs> + <data name="output" format="smi"/> + </outputs> + <help> + </help> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/smi_to_inchi_converter.xml Tue Mar 26 13:00:19 2013 -0400 @@ -0,0 +1,16 @@ +<tool id="CONVERTER_SMILES_to_inchi" name="SMILES to InChI" version="1.0.0"> + <description></description> + <parallelism method="multi" split_inputs="input" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="output"></parallelism> + <requirements> + <requirement type="package" version="2.3.2">openbabel</requirement> + </requirements> + <command >obabel -ismi "${input}" -oinchi -O "${output}" -e 2>&1</command> + <inputs> + <param name="input" type="data" format="smi" label="Molecules in SMILES format"/> + </inputs> + <outputs> + <data name="output" format="inchi"/> + </outputs> + <help> + </help> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/smi_to_mol2_converter.xml Tue Mar 26 13:00:19 2013 -0400 @@ -0,0 +1,16 @@ +<tool id="CONVERTER_SMILES_to_MOL2" name="SMILES to MOL2" version="1.0.0"> + <description></description> + <parallelism method="multi" split_inputs="input" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="output"></parallelism> + <requirements> + <requirement type="package" version="2.3.2">openbabel</requirement> + </requirements> + <command >obabel -ismi "${input}" -omol2 -O "${output}" -e 2>&1</command> + <inputs> + <param name="input" type="data" format="smi" label="Molecules in SMILES format"/> + </inputs> + <outputs> + <data name="output" format="mol2"/> + </outputs> + <help> + </help> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/smi_to_mol_converter.xml Tue Mar 26 13:00:19 2013 -0400 @@ -0,0 +1,16 @@ +<tool id="CONVERTER_SMILES_to_MOL" name="SMILES to MOL" version="1.0.0"> + <description></description> + <parallelism method="multi" split_inputs="input" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="output"></parallelism> + <requirements> + <requirement type="package" version="2.3.2">openbabel</requirement> + </requirements> + <command >obabel -ismi "${input}" -omol -O "${output}" -e 2>&1</command> + <inputs> + <param name="input" type="data" format="smi" label="Molecules in SMILES format"/> + </inputs> + <outputs> + <data name="output" format="mol"/> + </outputs> + <help> + </help> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/smi_to_sdf_converter.xml Tue Mar 26 13:00:19 2013 -0400 @@ -0,0 +1,16 @@ +<tool id="CONVERTER_SMILES_to_sdf" name="SMILES to SDF" version="1.0.0"> + <description></description> + <parallelism method="multi" split_inputs="input" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="output"></parallelism> + <requirements> + <requirement type="package" version="2.3.2">openbabel</requirement> + </requirements> + <command >obabel -ismi "${input}" -osdf -O "${output}" -e 2>&1</command> + <inputs> + <param name="input" type="data" format="smi" label="Molecules in SMILES format"/> + </inputs> + <outputs> + <data name="output" format="sdf"/> + </outputs> + <help> + </help> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/smi_to_smi_converter.xml Tue Mar 26 13:00:19 2013 -0400 @@ -0,0 +1,42 @@ +<tool id="CONVERTER_smiles_to_smiles" name="SMILES to SMILES" version="1.0.0"> + <description></description> + <parallelism method="multi" split_inputs="input" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="output"></parallelism> + <requirements> + <requirement type="package" version="2.3.2">openbabel</requirement> + </requirements> + <command > + obabel -ismi "${input}" + #if $can: + -ocan + #else: + -osmi + #end if + -O "${output}" -e + $remove_h + #if $iso_chi or $can or $exp_h: + -x$iso_chi$exp_h$can + #end if + #if $dative_bonds: + -b + #end if + #if int($ph) >= 0: + -p $ph + #end if + + 2>&1 + </command> + <inputs> + <param name="input" type="data" format="smi" label="Molecules in SD-format"/> + <param name="iso_chi" type="boolean" label="Do not include isotopic or chiral markings (-xi)" truevalue="i" falsevalue="" checked="false" /> + <param name="can" type="boolean" label="Output in canonical form (-xc)" truevalue="c" falsevalue="" checked="false" /> + <param name="exp_h" type="boolean" label="Output explicit hydrogens as such (-xh)" truevalue="h" falsevalue="" checked="false" /> + <param name="remove_h" type="boolean" label="Delete hydrogen atoms (-d)" truevalue="-d" falsevalue="" /> + <param name="ph" size="3" type="float" value="-1" label="Add hydrogens appropriate for pH (-p)" help="-1 means deactivated"/> + <param name="dative_bonds" type="boolean" label="Convert dative bonds (e.g. [N+]([O-])=O to N(=O)=O) (-b)" truevalue="-b" falsevalue="" /> + </inputs> + <outputs> + <data name="output" format="smi"/> + </outputs> + <help> + </help> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/2zbz.pdb Tue Mar 26 13:00:19 2013 -0400 @@ -0,0 +1,3988 @@ +HEADER OXIDOREDUCTASE 30-OCT-07 2ZBZ +TITLE CRYSTAL STRUCTURE OF VITAMIN D HYDROXYLASE CYTOCHROME P450 +TITLE 2 105A1 (R84A MUTANT) IN COMPLEX WITH 1,25-DIHYDROXYVITAMIN +TITLE 3 D3 +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: CYTOCHROME P450-SU1; +COMPND 3 CHAIN: A; +COMPND 4 SYNONYM: P450-CVA1, CYP105A1; +COMPND 5 EC: 1.14.14.1; +COMPND 6 ENGINEERED: YES; +COMPND 7 MUTATION: YES +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES GRISEOLUS; +SOURCE 3 ORGANISM_TAXID: 1909; +SOURCE 4 STRAIN: ATCC 11796; +SOURCE 5 GENE: CYP105A1; +SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; +SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; +SOURCE 8 EXPRESSION_SYSTEM_STRAIN: JM109; +SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; +SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PKK223-3 +KEYWDS P450, BETA PRISM, HEME, IRON, METAL-BINDING, MONOOXYGENASE, +KEYWDS 2 OXIDOREDUCTASE +EXPDTA X-RAY DIFFRACTION +AUTHOR H.SUGIMOTO,R.SHINKYO,K.HAYASHI,S.YONEDA,M.YAMADA,M.KAMAKURA, +AUTHOR 2 S.IKUSHIRO,Y.SHIRO,T.SAKAKI +REVDAT 2 24-FEB-09 2ZBZ 1 VERSN +REVDAT 1 08-APR-08 2ZBZ 0 +JRNL AUTH H.SUGIMOTO,R.SHINKYO,K.HAYASHI,S.YONEDA,M.YAMADA, +JRNL AUTH 2 M.KAMAKURA,S.IKUSHIRO,Y.SHIRO,T.SAKAKI +JRNL TITL CRYSTAL STRUCTURE OF CYP105A1 (P450SU-1) IN +JRNL TITL 2 COMPLEX WITH 1ALPHA,25-DIHYDROXYVITAMIN D3 +JRNL REF BIOCHEMISTRY V. 47 4017 2008 +JRNL REFN ISSN 0006-2960 +JRNL PMID 18314962 +JRNL DOI 10.1021/BI7023767 +REMARK 1 +REMARK 2 +REMARK 2 RESOLUTION. 1.90 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : REFMAC 5.2.0019 +REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON +REMARK 3 +REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.90 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 19.74 +REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL +REMARK 3 COMPLETENESS FOR RANGE (%) : 99.8 +REMARK 3 NUMBER OF REFLECTIONS : 30443 +REMARK 3 +REMARK 3 FIT TO DATA USED IN REFINEMENT. +REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT +REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM +REMARK 3 R VALUE (WORKING + TEST SET) : 0.200 +REMARK 3 R VALUE (WORKING SET) : 0.198 +REMARK 3 FREE R VALUE : 0.242 +REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 +REMARK 3 FREE R VALUE TEST SET COUNT : 1614 +REMARK 3 +REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. +REMARK 3 TOTAL NUMBER OF BINS USED : 20 +REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 1.90 +REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.95 +REMARK 3 REFLECTION IN BIN (WORKING SET) : 2185 +REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 98.62 +REMARK 3 BIN R VALUE (WORKING SET) : 0.2270 +REMARK 3 BIN FREE R VALUE SET COUNT : 108 +REMARK 3 BIN FREE R VALUE : 0.2690 +REMARK 3 +REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. +REMARK 3 PROTEIN ATOMS : 3090 +REMARK 3 NUCLEIC ACID ATOMS : 0 +REMARK 3 HETEROGEN ATOMS : 73 +REMARK 3 SOLVENT ATOMS : 319 +REMARK 3 +REMARK 3 B VALUES. +REMARK 3 FROM WILSON PLOT (A**2) : NULL +REMARK 3 MEAN B VALUE (OVERALL, A**2) : 20.70 +REMARK 3 OVERALL ANISOTROPIC B VALUE. +REMARK 3 B11 (A**2) : 1.20000 +REMARK 3 B22 (A**2) : -0.57000 +REMARK 3 B33 (A**2) : -0.63000 +REMARK 3 B12 (A**2) : 0.00000 +REMARK 3 B13 (A**2) : 0.00000 +REMARK 3 B23 (A**2) : 0.00000 +REMARK 3 +REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. +REMARK 3 ESU BASED ON R VALUE (A): 0.176 +REMARK 3 ESU BASED ON FREE R VALUE (A): 0.158 +REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.102 +REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 3.388 +REMARK 3 +REMARK 3 CORRELATION COEFFICIENTS. +REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.944 +REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.914 +REMARK 3 +REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT +REMARK 3 BOND LENGTHS REFINED ATOMS (A): 3233 ; 0.007 ; 0.022 +REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL +REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 4428 ; 1.099 ; 2.025 +REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL +REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 403 ; 4.837 ; 5.000 +REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 143 ;33.832 ;23.566 +REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 501 ;11.982 ;15.000 +REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 29 ;16.785 ;15.000 +REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 509 ; 0.071 ; 0.200 +REMARK 3 GENERAL PLANES REFINED ATOMS (A): 2479 ; 0.003 ; 0.020 +REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL +REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 1587 ; 0.184 ; 0.200 +REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL +REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): 2256 ; 0.295 ; 0.200 +REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL +REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 282 ; 0.099 ; 0.200 +REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL +REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY VDW REFINED ATOMS (A): 68 ; 0.205 ; 0.200 +REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 25 ; 0.105 ; 0.200 +REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL +REMARK 3 +REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT +REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 2080 ; 0.440 ; 1.500 +REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 3254 ; 0.767 ; 2.000 +REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 1283 ; 0.978 ; 3.000 +REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 1172 ; 1.575 ; 4.500 +REMARK 3 +REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT +REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL +REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 +REMARK 3 NCS RESTRAINTS STATISTICS +REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL +REMARK 3 +REMARK 3 TLS DETAILS +REMARK 3 NUMBER OF TLS GROUPS : NULL +REMARK 3 +REMARK 3 BULK SOLVENT MODELLING. +REMARK 3 METHOD USED : MASK +REMARK 3 PARAMETERS FOR MASK CALCULATION +REMARK 3 VDW PROBE RADIUS : 1.40 +REMARK 3 ION PROBE RADIUS : 0.80 +REMARK 3 SHRINKAGE RADIUS : 0.80 +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE +REMARK 3 RIDING POSITIONS +REMARK 4 +REMARK 4 2ZBZ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 06-NOV-07. +REMARK 100 THE RCSB ID CODE IS RCSB027779. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : 11-APR-07 +REMARK 200 TEMPERATURE (KELVIN) : 90 +REMARK 200 PH : 6.6 +REMARK 200 NUMBER OF CRYSTALS USED : 1 +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : Y +REMARK 200 RADIATION SOURCE : SPRING-8 +REMARK 200 BEAMLINE : BL44B2 +REMARK 200 X-RAY GENERATOR MODEL : NULL +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M +REMARK 200 WAVELENGTH OR RANGE (A) : 1.00 +REMARK 200 MONOCHROMATOR : SI(111) +REMARK 200 OPTICS : MIRRORS +REMARK 200 +REMARK 200 DETECTOR TYPE : CCD +REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 210 +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 +REMARK 200 DATA SCALING SOFTWARE : HKL-2000 +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 32117 +REMARK 200 RESOLUTION RANGE HIGH (A) : 1.900 +REMARK 200 RESOLUTION RANGE LOW (A) : 20.000 +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000 +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : 100.0 +REMARK 200 DATA REDUNDANCY : 7.200 +REMARK 200 R MERGE (I) : NULL +REMARK 200 R SYM (I) : 0.05600 +REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 26.6000 +REMARK 200 +REMARK 200 IN THE HIGHEST RESOLUTION SHELL. +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.90 +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.97 +REMARK 200 COMPLETENESS FOR SHELL (%) : 99.9 +REMARK 200 DATA REDUNDANCY IN SHELL : 6.90 +REMARK 200 R MERGE FOR SHELL (I) : NULL +REMARK 200 R SYM FOR SHELL (I) : 0.31600 +REMARK 200 <I/SIGMA(I)> FOR SHELL : 6.800 +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT +REMARK 200 SOFTWARE USED: REFMAC 5.2.0019 +REMARK 200 STARTING MODEL: PDB ENTRY 2ZBY +REMARK 200 +REMARK 200 REMARK: NULL +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): 44.09 +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.20 +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: 26% PEG MME 2000, 0.1M BIS-TRIS, +REMARK 280 0.2M SODIUM CHLORIDE, PH 6.6, VAPOR DIFFUSION, SITTING DROP, +REMARK 280 TEMPERATURE 283K +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -X+1/2,-Y,Z+1/2 +REMARK 290 3555 -X,Y+1/2,-Z+1/2 +REMARK 290 4555 X+1/2,-Y+1/2,-Z +REMARK 290 +REMARK 290 WHERE NNN -> OPERATOR NUMBER +REMARK 290 MMM -> TRANSLATION VECTOR +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS +REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM +REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY +REMARK 290 RELATED MOLECULES. +REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 26.57600 +REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 69.44050 +REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 26.83550 +REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 69.44050 +REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 26.57600 +REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 26.83550 +REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 +REMARK 290 REMARK: NULL +REMARK 300 +REMARK 300 BIOMOLECULE: 1 +REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM +REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN +REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON +REMARK 300 BURIED SURFACE AREA. +REMARK 350 +REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN +REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE +REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS +REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND +REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. +REMARK 350 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC +REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC +REMARK 350 SOFTWARE USED: PISA +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 465 +REMARK 465 MISSING RESIDUES +REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE +REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) +REMARK 465 +REMARK 465 M RES C SSSEQI +REMARK 465 MET A 1 +REMARK 465 THR A 2 +REMARK 465 ASP A 3 +REMARK 465 HIS A 408 +REMARK 465 HIS A 409 +REMARK 465 HIS A 410 +REMARK 465 HIS A 411 +REMARK 465 HIS A 412 +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: TORSION ANGLES +REMARK 500 +REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: +REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) +REMARK 500 +REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- +REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 +REMARK 500 +REMARK 500 M RES CSSEQI PSI PHI +REMARK 500 ASN A 72 98.04 -69.79 +REMARK 500 ARG A 89 40.93 -86.79 +REMARK 500 THR A 143 69.58 71.07 +REMARK 500 PHE A 150 -56.12 -150.58 +REMARK 500 ASP A 222 -86.55 -107.67 +REMARK 500 ALA A 289 70.03 28.08 +REMARK 500 ALA A 291 51.42 -113.13 +REMARK 500 ASP A 332 71.54 45.48 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 800 +REMARK 800 SITE +REMARK 800 SITE_IDENTIFIER: AC1 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE HEM A 413 +REMARK 800 SITE_IDENTIFIER: AC2 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE VDX A 501 +REMARK 900 +REMARK 900 RELATED ENTRIES +REMARK 900 RELATED ID: 2ZBX RELATED DB: PDB +REMARK 900 WILD TYPE ENZYME WITH IMIDAZOLE BOUND TO HEME IRON +REMARK 900 RELATED ID: 2ZBY RELATED DB: PDB +REMARK 900 R84A MUTANT +REMARK 999 +REMARK 999 SEQUENCE +REMARK 999 THERE IS A CONFLICT BETWEEN THE SEQUENCES GIVEN IN THE +REMARK 999 DEPOSITION AND THE DATABASE. ACCORDING TO THE DEPOSITOR, THE +REMARK 999 308TH RESIDUE IS GLN AND IT OCCURS NATURALLY AS VARIANT IN +REMARK 999 STREPTOMYCES GRISEOLUS. +DBREF 2ZBZ A 1 406 UNP P18326 CPXE_STRGO 1 406 +SEQADV 2ZBZ ALA A 84 UNP P18326 ARG 84 ENGINEERED +SEQADV 2ZBZ GLN A 308 UNP P18326 HIS 308 SEE REMARK 999 +SEQADV 2ZBZ HIS A 407 UNP P18326 EXPRESSION TAG +SEQADV 2ZBZ HIS A 408 UNP P18326 EXPRESSION TAG +SEQADV 2ZBZ HIS A 409 UNP P18326 EXPRESSION TAG +SEQADV 2ZBZ HIS A 410 UNP P18326 EXPRESSION TAG +SEQADV 2ZBZ HIS A 411 UNP P18326 EXPRESSION TAG +SEQADV 2ZBZ HIS A 412 UNP P18326 EXPRESSION TAG +SEQRES 1 A 412 MET THR ASP THR ALA THR THR PRO GLN THR THR ASP ALA +SEQRES 2 A 412 PRO ALA PHE PRO SER ASN ARG SER CYS PRO TYR GLN LEU +SEQRES 3 A 412 PRO ASP GLY TYR ALA GLN LEU ARG ASP THR PRO GLY PRO +SEQRES 4 A 412 LEU HIS ARG VAL THR LEU TYR ASP GLY ARG GLN ALA TRP +SEQRES 5 A 412 VAL VAL THR LYS HIS GLU ALA ALA ARG LYS LEU LEU GLY +SEQRES 6 A 412 ASP PRO ARG LEU SER SER ASN ARG THR ASP ASP ASN PHE +SEQRES 7 A 412 PRO ALA THR SER PRO ALA PHE GLU ALA VAL ARG GLU SER +SEQRES 8 A 412 PRO GLN ALA PHE ILE GLY LEU ASP PRO PRO GLU HIS GLY +SEQRES 9 A 412 THR ARG ARG ARG MET THR ILE SER GLU PHE THR VAL LYS +SEQRES 10 A 412 ARG ILE LYS GLY MET ARG PRO GLU VAL GLU GLU VAL VAL +SEQRES 11 A 412 HIS GLY PHE LEU ASP GLU MET LEU ALA ALA GLY PRO THR +SEQRES 12 A 412 ALA ASP LEU VAL SER GLN PHE ALA LEU PRO VAL PRO SER +SEQRES 13 A 412 MET VAL ILE CYS ARG LEU LEU GLY VAL PRO TYR ALA ASP +SEQRES 14 A 412 HIS GLU PHE PHE GLN ASP ALA SER LYS ARG LEU VAL GLN +SEQRES 15 A 412 SER THR ASP ALA GLN SER ALA LEU THR ALA ARG ASN ASP +SEQRES 16 A 412 LEU ALA GLY TYR LEU ASP GLY LEU ILE THR GLN PHE GLN +SEQRES 17 A 412 THR GLU PRO GLY ALA GLY LEU VAL GLY ALA LEU VAL ALA +SEQRES 18 A 412 ASP GLN LEU ALA ASN GLY GLU ILE ASP ARG GLU GLU LEU +SEQRES 19 A 412 ILE SER THR ALA MET LEU LEU LEU ILE ALA GLY HIS GLU +SEQRES 20 A 412 THR THR ALA SER MET THR SER LEU SER VAL ILE THR LEU +SEQRES 21 A 412 LEU ASP HIS PRO GLU GLN TYR ALA ALA LEU ARG ALA ASP +SEQRES 22 A 412 ARG SER LEU VAL PRO GLY ALA VAL GLU GLU LEU LEU ARG +SEQRES 23 A 412 TYR LEU ALA ILE ALA ASP ILE ALA GLY GLY ARG VAL ALA +SEQRES 24 A 412 THR ALA ASP ILE GLU VAL GLU GLY GLN LEU ILE ARG ALA +SEQRES 25 A 412 GLY GLU GLY VAL ILE VAL VAL ASN SER ILE ALA ASN ARG +SEQRES 26 A 412 ASP GLY THR VAL TYR GLU ASP PRO ASP ALA LEU ASP ILE +SEQRES 27 A 412 HIS ARG SER ALA ARG HIS HIS LEU ALA PHE GLY PHE GLY +SEQRES 28 A 412 VAL HIS GLN CYS LEU GLY GLN ASN LEU ALA ARG LEU GLU +SEQRES 29 A 412 LEU GLU VAL ILE LEU ASN ALA LEU MET ASP ARG VAL PRO +SEQRES 30 A 412 THR LEU ARG LEU ALA VAL PRO VAL GLU GLN LEU VAL LEU +SEQRES 31 A 412 ARG PRO GLY THR THR ILE GLN GLY VAL ASN GLU LEU PRO +SEQRES 32 A 412 VAL THR TRP HIS HIS HIS HIS HIS HIS +HET HEM A 413 43 +HET VDX A 501 30 +HETNAM HEM PROTOPORPHYRIN IX CONTAINING FE +HETNAM VDX 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL- +HETNAM 2 VDX OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE- +HETNAM 3 VDX CYCLOHEXANE-1,3-DIOL +HETSYN HEM HEME +HETSYN VDX 1,25 DIHYDROXY VITAMIN D3 +FORMUL 2 HEM C34 H32 FE N4 O4 +FORMUL 3 VDX C27 H44 O3 +FORMUL 4 HOH *319(H2 O) +HELIX 1 1 PRO A 27 THR A 36 1 10 +HELIX 2 2 LYS A 56 ASP A 66 1 11 +HELIX 3 3 SER A 82 VAL A 88 5 7 +HELIX 4 4 ALA A 94 LEU A 98 5 5 +HELIX 5 5 PRO A 101 ARG A 108 1 8 +HELIX 6 6 MET A 109 PHE A 114 5 6 +HELIX 7 7 THR A 115 ALA A 140 1 26 +HELIX 8 8 LEU A 146 PHE A 150 1 5 +HELIX 9 9 LEU A 152 GLY A 164 1 13 +HELIX 10 10 PRO A 166 ALA A 168 5 3 +HELIX 11 11 ASP A 169 GLN A 182 1 14 +HELIX 12 12 ASP A 185 GLU A 210 1 26 +HELIX 13 13 GLY A 214 ASP A 222 1 9 +HELIX 14 14 ASP A 230 ASP A 262 1 33 +HELIX 15 15 HIS A 263 ASP A 273 1 11 +HELIX 16 16 LEU A 276 ALA A 289 1 14 +HELIX 17 17 VAL A 319 ASN A 324 1 6 +HELIX 18 18 GLY A 357 VAL A 376 1 20 +HELIX 19 19 PRO A 384 LEU A 388 5 5 +SHEET 1 A 5 LEU A 40 THR A 44 0 +SHEET 2 A 5 GLN A 50 VAL A 54 -1 O VAL A 53 N HIS A 41 +SHEET 3 A 5 GLY A 315 VAL A 318 1 O GLY A 315 N TRP A 52 +SHEET 4 A 5 GLY A 296 ALA A 299 -1 N ARG A 297 O VAL A 316 +SHEET 5 A 5 LEU A 69 SER A 70 -1 N SER A 70 O VAL A 298 +SHEET 1 B 3 ALA A 144 ASP A 145 0 +SHEET 2 B 3 PRO A 403 THR A 405 -1 O VAL A 404 N ALA A 144 +SHEET 3 B 3 ARG A 380 LEU A 381 -1 N ARG A 380 O THR A 405 +SHEET 1 C 2 ILE A 303 VAL A 305 0 +SHEET 2 C 2 GLN A 308 ILE A 310 -1 O GLN A 308 N VAL A 305 +LINK SG CYS A 355 FE HEM A 413 1555 1555 2.36 +CISPEP 1 PHE A 16 PRO A 17 0 2.23 +CISPEP 2 PRO A 100 PRO A 101 0 2.85 +SITE 1 AC1 20 PHE A 95 ILE A 96 HIS A 103 ARG A 107 +SITE 2 AC1 20 LEU A 241 ALA A 244 THR A 248 THR A 249 +SITE 3 AC1 20 ALA A 294 ARG A 297 ALA A 347 PHE A 348 +SITE 4 AC1 20 GLY A 349 HIS A 353 CYS A 355 GLY A 357 +SITE 5 AC1 20 ALA A 361 HOH A 508 HOH A 511 HOH A 575 +SITE 1 AC2 14 THR A 81 ALA A 84 PHE A 85 SER A 91 +SITE 2 AC2 14 LEU A 180 ARG A 193 SER A 236 ILE A 243 +SITE 3 AC2 14 ILE A 293 ALA A 294 THR A 394 HOH A 658 +SITE 4 AC2 14 HOH A 693 HOH A 749 +CRYST1 53.152 53.671 138.881 90.00 90.00 90.00 P 21 21 21 4 +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 0.018814 0.000000 0.000000 0.00000 +SCALE2 0.000000 0.018632 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.007200 0.00000 +ATOM 1 N THR A 4 -10.384 -27.897 32.231 1.00 31.28 N +ATOM 2 CA THR A 4 -9.251 -26.921 32.174 1.00 31.20 C +ATOM 3 C THR A 4 -7.973 -27.575 31.643 1.00 31.23 C +ATOM 4 O THR A 4 -7.895 -28.800 31.535 1.00 31.32 O +ATOM 5 CB THR A 4 -8.971 -26.295 33.557 1.00 31.15 C +ATOM 6 OG1 THR A 4 -8.504 -27.307 34.458 1.00 31.09 O +ATOM 7 CG2 THR A 4 -10.224 -25.632 34.122 1.00 31.09 C +ATOM 8 N ALA A 5 -6.979 -26.749 31.315 1.00 31.24 N +ATOM 9 CA ALA A 5 -5.694 -27.223 30.790 1.00 31.12 C +ATOM 10 C ALA A 5 -4.892 -27.961 31.859 1.00 31.13 C +ATOM 11 O ALA A 5 -4.476 -27.367 32.858 1.00 31.00 O +ATOM 12 CB ALA A 5 -4.890 -26.061 30.215 1.00 30.99 C +ATOM 13 N THR A 6 -4.675 -29.256 31.634 1.00 30.94 N +ATOM 14 CA THR A 6 -4.026 -30.126 32.617 1.00 30.88 C +ATOM 15 C THR A 6 -2.630 -30.584 32.175 1.00 30.56 C +ATOM 16 O THR A 6 -2.027 -31.458 32.802 1.00 30.99 O +ATOM 17 CB THR A 6 -4.911 -31.360 32.947 1.00 31.05 C +ATOM 18 OG1 THR A 6 -5.234 -32.061 31.737 1.00 31.56 O +ATOM 19 CG2 THR A 6 -6.210 -30.934 33.641 1.00 31.01 C +ATOM 20 N THR A 7 -2.120 -29.972 31.107 1.00 29.88 N +ATOM 21 CA THR A 7 -0.835 -30.348 30.502 1.00 29.07 C +ATOM 22 C THR A 7 0.123 -29.145 30.434 1.00 28.55 C +ATOM 23 O THR A 7 -0.326 -28.002 30.578 1.00 28.60 O +ATOM 24 CB THR A 7 -1.049 -30.897 29.074 1.00 29.12 C +ATOM 25 OG1 THR A 7 -1.838 -29.963 28.327 1.00 28.79 O +ATOM 26 CG2 THR A 7 -1.759 -32.252 29.109 1.00 28.80 C +ATOM 27 N PRO A 8 1.440 -29.395 30.212 1.00 27.87 N +ATOM 28 CA PRO A 8 2.454 -28.331 30.105 1.00 27.27 C +ATOM 29 C PRO A 8 2.067 -27.233 29.115 1.00 26.76 C +ATOM 30 O PRO A 8 1.443 -27.517 28.087 1.00 26.79 O +ATOM 31 CB PRO A 8 3.689 -29.079 29.599 1.00 27.40 C +ATOM 32 CG PRO A 8 3.519 -30.449 30.103 1.00 27.38 C +ATOM 33 CD PRO A 8 2.050 -30.730 30.056 1.00 27.67 C +ATOM 34 N GLN A 9 2.453 -25.998 29.421 1.00 25.99 N +ATOM 35 CA GLN A 9 1.934 -24.827 28.708 1.00 25.51 C +ATOM 36 C GLN A 9 2.929 -24.131 27.774 1.00 24.84 C +ATOM 37 O GLN A 9 2.596 -23.111 27.163 1.00 24.52 O +ATOM 38 CB GLN A 9 1.329 -23.830 29.705 1.00 25.67 C +ATOM 39 CG GLN A 9 0.070 -24.351 30.404 1.00 26.60 C +ATOM 40 CD GLN A 9 -1.084 -24.569 29.441 1.00 27.96 C +ATOM 41 OE1 GLN A 9 -1.675 -23.614 28.938 1.00 28.67 O +ATOM 42 NE2 GLN A 9 -1.406 -25.834 29.175 1.00 28.37 N +ATOM 43 N THR A 10 4.136 -24.688 27.662 1.00 24.11 N +ATOM 44 CA THR A 10 5.161 -24.185 26.747 1.00 23.53 C +ATOM 45 C THR A 10 4.612 -24.064 25.325 1.00 23.18 C +ATOM 46 O THR A 10 3.859 -24.924 24.860 1.00 22.92 O +ATOM 47 CB THR A 10 6.428 -25.088 26.766 1.00 23.50 C +ATOM 48 OG1 THR A 10 7.096 -24.949 28.025 1.00 24.02 O +ATOM 49 CG2 THR A 10 7.411 -24.731 25.643 1.00 23.09 C +ATOM 50 N THR A 11 4.979 -22.974 24.656 1.00 22.86 N +ATOM 51 CA THR A 11 4.579 -22.730 23.276 1.00 22.65 C +ATOM 52 C THR A 11 5.802 -22.412 22.417 1.00 22.51 C +ATOM 53 O THR A 11 6.840 -21.991 22.932 1.00 22.26 O +ATOM 54 CB THR A 11 3.526 -21.588 23.174 1.00 22.74 C +ATOM 55 OG1 THR A 11 3.121 -21.427 21.809 1.00 23.14 O +ATOM 56 CG2 THR A 11 4.081 -20.261 23.696 1.00 22.61 C +ATOM 57 N ASP A 12 5.680 -22.627 21.111 1.00 22.36 N +ATOM 58 CA ASP A 12 6.735 -22.231 20.181 1.00 22.20 C +ATOM 59 C ASP A 12 6.331 -20.969 19.406 1.00 22.09 C +ATOM 60 O ASP A 12 7.052 -20.525 18.511 1.00 22.26 O +ATOM 61 CB ASP A 12 7.111 -23.388 19.242 1.00 22.44 C +ATOM 62 CG ASP A 12 5.967 -23.815 18.335 1.00 22.41 C +ATOM 63 OD1 ASP A 12 4.842 -23.288 18.471 1.00 23.28 O +ATOM 64 OD2 ASP A 12 6.198 -24.687 17.474 1.00 23.48 O +ATOM 65 N ALA A 13 5.173 -20.410 19.768 1.00 21.57 N +ATOM 66 CA ALA A 13 4.681 -19.145 19.216 1.00 21.35 C +ATOM 67 C ALA A 13 4.207 -18.207 20.343 1.00 21.06 C +ATOM 68 O ALA A 13 3.000 -18.017 20.533 1.00 21.21 O +ATOM 69 CB ALA A 13 3.561 -19.403 18.209 1.00 21.01 C +ATOM 70 N PRO A 14 5.160 -17.618 21.095 1.00 20.69 N +ATOM 71 CA PRO A 14 4.821 -16.809 22.268 1.00 20.41 C +ATOM 72 C PRO A 14 3.925 -15.603 21.966 1.00 19.98 C +ATOM 73 O PRO A 14 3.895 -15.106 20.833 1.00 19.70 O +ATOM 74 CB PRO A 14 6.190 -16.349 22.790 1.00 20.56 C +ATOM 75 CG PRO A 14 7.118 -16.498 21.638 1.00 20.82 C +ATOM 76 CD PRO A 14 6.618 -17.679 20.881 1.00 20.60 C +ATOM 77 N ALA A 15 3.193 -15.157 22.983 1.00 19.50 N +ATOM 78 CA ALA A 15 2.358 -13.969 22.878 1.00 19.09 C +ATOM 79 C ALA A 15 3.227 -12.756 22.545 1.00 18.94 C +ATOM 80 O ALA A 15 4.312 -12.587 23.103 1.00 18.44 O +ATOM 81 CB ALA A 15 1.594 -13.744 24.167 1.00 19.11 C +ATOM 82 N PHE A 16 2.744 -11.938 21.612 1.00 19.07 N +ATOM 83 CA PHE A 16 3.467 -10.758 21.139 1.00 19.15 C +ATOM 84 C PHE A 16 2.467 -9.647 20.804 1.00 19.36 C +ATOM 85 O PHE A 16 1.428 -9.915 20.193 1.00 19.54 O +ATOM 86 CB PHE A 16 4.314 -11.116 19.908 1.00 18.96 C +ATOM 87 CG PHE A 16 5.197 -9.998 19.429 1.00 18.34 C +ATOM 88 CD1 PHE A 16 4.718 -9.055 18.520 1.00 18.49 C +ATOM 89 CD2 PHE A 16 6.503 -9.885 19.888 1.00 18.57 C +ATOM 90 CE1 PHE A 16 5.527 -8.013 18.082 1.00 18.70 C +ATOM 91 CE2 PHE A 16 7.323 -8.847 19.451 1.00 18.68 C +ATOM 92 CZ PHE A 16 6.830 -7.912 18.549 1.00 18.65 C +ATOM 93 N PRO A 17 2.774 -8.390 21.184 1.00 19.62 N +ATOM 94 CA PRO A 17 3.989 -7.911 21.857 1.00 19.77 C +ATOM 95 C PRO A 17 4.056 -8.222 23.355 1.00 20.11 C +ATOM 96 O PRO A 17 3.140 -8.837 23.912 1.00 20.33 O +ATOM 97 CB PRO A 17 3.948 -6.394 21.622 1.00 19.85 C +ATOM 98 CG PRO A 17 2.535 -6.067 21.411 1.00 19.90 C +ATOM 99 CD PRO A 17 1.828 -7.293 20.905 1.00 19.56 C +ATOM 100 N SER A 18 5.161 -7.817 23.977 1.00 20.19 N +ATOM 101 CA SER A 18 5.352 -7.931 25.419 1.00 20.47 C +ATOM 102 C SER A 18 5.689 -6.555 25.991 1.00 20.33 C +ATOM 103 O SER A 18 6.123 -5.661 25.258 1.00 20.03 O +ATOM 104 CB SER A 18 6.477 -8.918 25.731 1.00 20.34 C +ATOM 105 OG SER A 18 6.166 -10.209 25.243 1.00 22.07 O +ATOM 106 N ASN A 19 5.497 -6.395 27.298 1.00 20.36 N +ATOM 107 CA ASN A 19 5.751 -5.119 27.967 1.00 20.31 C +ATOM 108 C ASN A 19 7.149 -5.031 28.551 1.00 19.98 C +ATOM 109 O ASN A 19 7.673 -6.014 29.069 1.00 19.91 O +ATOM 110 CB ASN A 19 4.724 -4.880 29.080 1.00 20.62 C +ATOM 111 CG ASN A 19 3.295 -4.839 28.568 1.00 21.09 C +ATOM 112 OD1 ASN A 19 3.046 -4.680 27.373 1.00 21.58 O +ATOM 113 ND2 ASN A 19 2.341 -4.976 29.485 1.00 22.51 N +ATOM 114 N ARG A 20 7.750 -3.845 28.471 1.00 19.78 N +ATOM 115 CA ARG A 20 9.010 -3.582 29.159 1.00 19.49 C +ATOM 116 C ARG A 20 8.780 -3.465 30.660 1.00 19.98 C +ATOM 117 O ARG A 20 7.775 -2.905 31.099 1.00 19.79 O +ATOM 118 CB ARG A 20 9.656 -2.296 28.647 1.00 19.27 C +ATOM 119 CG ARG A 20 10.217 -2.404 27.248 1.00 18.12 C +ATOM 120 CD ARG A 20 10.922 -1.125 26.823 1.00 17.68 C +ATOM 121 NE ARG A 20 11.222 -1.177 25.395 1.00 16.27 N +ATOM 122 CZ ARG A 20 11.877 -0.242 24.714 1.00 16.53 C +ATOM 123 NH1 ARG A 20 12.320 0.854 25.319 1.00 15.86 N +ATOM 124 NH2 ARG A 20 12.082 -0.412 23.412 1.00 15.31 N +ATOM 125 N SER A 21 9.719 -4.008 31.429 1.00 20.62 N +ATOM 126 CA SER A 21 9.754 -3.847 32.882 1.00 21.29 C +ATOM 127 C SER A 21 10.850 -2.853 33.261 1.00 21.25 C +ATOM 128 O SER A 21 10.788 -2.214 34.314 1.00 21.61 O +ATOM 129 CB SER A 21 9.995 -5.196 33.563 1.00 21.32 C +ATOM 130 OG SER A 21 11.154 -5.823 33.046 1.00 22.60 O +ATOM 131 N CYS A 22 11.857 -2.743 32.395 1.00 21.26 N +ATOM 132 CA CYS A 22 12.902 -1.730 32.513 1.00 20.80 C +ATOM 133 C CYS A 22 12.837 -0.842 31.270 1.00 20.44 C +ATOM 134 O CYS A 22 12.737 -1.363 30.153 1.00 20.41 O +ATOM 135 CB CYS A 22 14.278 -2.387 32.633 1.00 20.94 C +ATOM 136 SG CYS A 22 15.677 -1.245 32.583 1.00 21.45 S +ATOM 137 N PRO A 23 12.883 0.497 31.459 1.00 19.87 N +ATOM 138 CA PRO A 23 12.743 1.468 30.362 1.00 19.72 C +ATOM 139 C PRO A 23 13.730 1.256 29.212 1.00 19.40 C +ATOM 140 O PRO A 23 13.387 1.506 28.056 1.00 19.40 O +ATOM 141 CB PRO A 23 13.039 2.812 31.039 1.00 19.71 C +ATOM 142 CG PRO A 23 12.751 2.591 32.483 1.00 19.98 C +ATOM 143 CD PRO A 23 13.079 1.162 32.763 1.00 19.86 C +ATOM 144 N TYR A 24 14.937 0.797 29.532 1.00 19.21 N +ATOM 145 CA TYR A 24 16.023 0.709 28.552 1.00 19.34 C +ATOM 146 C TYR A 24 16.548 -0.715 28.350 1.00 19.41 C +ATOM 147 O TYR A 24 17.684 -0.912 27.920 1.00 19.30 O +ATOM 148 CB TYR A 24 17.165 1.659 28.945 1.00 19.44 C +ATOM 149 CG TYR A 24 17.658 1.480 30.366 1.00 19.53 C +ATOM 150 CD1 TYR A 24 18.584 0.484 30.685 1.00 19.86 C +ATOM 151 CD2 TYR A 24 17.202 2.309 31.391 1.00 19.23 C +ATOM 152 CE1 TYR A 24 19.038 0.313 31.985 1.00 19.90 C +ATOM 153 CE2 TYR A 24 17.651 2.146 32.701 1.00 19.70 C +ATOM 154 CZ TYR A 24 18.570 1.146 32.987 1.00 20.15 C +ATOM 155 OH TYR A 24 19.018 0.973 34.276 1.00 20.26 O +ATOM 156 N GLN A 25 15.714 -1.703 28.658 1.00 19.54 N +ATOM 157 CA GLN A 25 16.075 -3.101 28.465 1.00 20.09 C +ATOM 158 C GLN A 25 14.929 -3.824 27.767 1.00 19.82 C +ATOM 159 O GLN A 25 13.770 -3.452 27.932 1.00 20.13 O +ATOM 160 CB GLN A 25 16.393 -3.746 29.820 1.00 20.04 C +ATOM 161 CG GLN A 25 17.616 -4.655 29.859 1.00 22.37 C +ATOM 162 CD GLN A 25 18.842 -4.079 29.160 1.00 22.76 C +ATOM 163 OE1 GLN A 25 18.992 -4.210 27.949 1.00 24.12 O +ATOM 164 NE2 GLN A 25 19.740 -3.481 29.927 1.00 23.15 N +ATOM 165 N LEU A 26 15.254 -4.842 26.974 1.00 19.62 N +ATOM 166 CA LEU A 26 14.228 -5.647 26.313 1.00 19.67 C +ATOM 167 C LEU A 26 13.341 -6.361 27.334 1.00 19.74 C +ATOM 168 O LEU A 26 13.827 -6.785 28.388 1.00 19.32 O +ATOM 169 CB LEU A 26 14.866 -6.697 25.398 1.00 19.70 C +ATOM 170 CG LEU A 26 15.755 -6.268 24.227 1.00 19.86 C +ATOM 171 CD1 LEU A 26 16.445 -7.489 23.644 1.00 20.73 C +ATOM 172 CD2 LEU A 26 14.949 -5.536 23.158 1.00 19.67 C +ATOM 173 N PRO A 27 12.036 -6.492 27.028 1.00 19.74 N +ATOM 174 CA PRO A 27 11.206 -7.409 27.802 1.00 19.96 C +ATOM 175 C PRO A 27 11.871 -8.784 27.781 1.00 20.36 C +ATOM 176 O PRO A 27 12.538 -9.120 26.800 1.00 19.64 O +ATOM 177 CB PRO A 27 9.901 -7.455 27.008 1.00 19.96 C +ATOM 178 CG PRO A 27 9.860 -6.171 26.265 1.00 19.82 C +ATOM 179 CD PRO A 27 11.273 -5.807 25.968 1.00 19.75 C +ATOM 180 N ASP A 28 11.706 -9.560 28.852 1.00 20.79 N +ATOM 181 CA ASP A 28 12.317 -10.889 28.939 1.00 21.50 C +ATOM 182 C ASP A 28 12.040 -11.741 27.704 1.00 21.33 C +ATOM 183 O ASP A 28 12.944 -12.401 27.189 1.00 21.65 O +ATOM 184 CB ASP A 28 11.847 -11.630 30.198 1.00 22.08 C +ATOM 185 CG ASP A 28 12.376 -11.011 31.481 1.00 23.78 C +ATOM 186 OD1 ASP A 28 13.362 -10.242 31.432 1.00 26.43 O +ATOM 187 OD2 ASP A 28 11.802 -11.308 32.553 1.00 26.35 O +ATOM 188 N GLY A 29 10.793 -11.715 27.234 1.00 21.26 N +ATOM 189 CA GLY A 29 10.386 -12.453 26.037 1.00 21.30 C +ATOM 190 C GLY A 29 11.107 -12.018 24.770 1.00 21.19 C +ATOM 191 O GLY A 29 11.346 -12.835 23.877 1.00 21.22 O +ATOM 192 N TYR A 30 11.452 -10.732 24.696 1.00 21.00 N +ATOM 193 CA TYR A 30 12.169 -10.172 23.548 1.00 20.89 C +ATOM 194 C TYR A 30 13.633 -10.594 23.578 1.00 20.94 C +ATOM 195 O TYR A 30 14.226 -10.876 22.536 1.00 20.91 O +ATOM 196 CB TYR A 30 12.071 -8.638 23.534 1.00 20.70 C +ATOM 197 CG TYR A 30 10.749 -8.051 23.055 1.00 20.46 C +ATOM 198 CD1 TYR A 30 9.547 -8.754 23.180 1.00 19.85 C +ATOM 199 CD2 TYR A 30 10.700 -6.763 22.511 1.00 19.60 C +ATOM 200 CE1 TYR A 30 8.341 -8.199 22.757 1.00 20.25 C +ATOM 201 CE2 TYR A 30 9.496 -6.200 22.085 1.00 20.09 C +ATOM 202 CZ TYR A 30 8.324 -6.921 22.211 1.00 20.41 C +ATOM 203 OH TYR A 30 7.134 -6.368 21.794 1.00 20.50 O +ATOM 204 N ALA A 31 14.216 -10.623 24.776 1.00 21.20 N +ATOM 205 CA ALA A 31 15.578 -11.129 24.968 1.00 21.69 C +ATOM 206 C ALA A 31 15.654 -12.603 24.561 1.00 22.00 C +ATOM 207 O ALA A 31 16.643 -13.041 23.968 1.00 21.86 O +ATOM 208 CB ALA A 31 16.026 -10.942 26.415 1.00 21.50 C +ATOM 209 N GLN A 32 14.595 -13.350 24.871 1.00 22.55 N +ATOM 210 CA GLN A 32 14.475 -14.752 24.468 1.00 23.51 C +ATOM 211 C GLN A 32 14.536 -14.897 22.944 1.00 23.33 C +ATOM 212 O GLN A 32 15.300 -15.712 22.421 1.00 23.37 O +ATOM 213 CB GLN A 32 13.184 -15.370 25.021 1.00 23.40 C +ATOM 214 CG GLN A 32 13.199 -15.620 26.530 1.00 24.82 C +ATOM 215 CD GLN A 32 11.885 -16.178 27.073 1.00 25.31 C +ATOM 216 OE1 GLN A 32 10.894 -16.317 26.348 1.00 28.41 O +ATOM 217 NE2 GLN A 32 11.874 -16.497 28.366 1.00 27.72 N +ATOM 218 N LEU A 33 13.745 -14.088 22.242 1.00 23.21 N +ATOM 219 CA LEU A 33 13.733 -14.084 20.773 1.00 23.14 C +ATOM 220 C LEU A 33 15.075 -13.663 20.169 1.00 23.09 C +ATOM 221 O LEU A 33 15.496 -14.205 19.145 1.00 23.20 O +ATOM 222 CB LEU A 33 12.605 -13.189 20.247 1.00 22.96 C +ATOM 223 CG LEU A 33 11.169 -13.593 20.603 1.00 23.21 C +ATOM 224 CD1 LEU A 33 10.166 -12.504 20.220 1.00 23.01 C +ATOM 225 CD2 LEU A 33 10.790 -14.919 19.959 1.00 23.30 C +ATOM 226 N ARG A 34 15.733 -12.696 20.807 1.00 23.01 N +ATOM 227 CA ARG A 34 17.040 -12.195 20.372 1.00 23.06 C +ATOM 228 C ARG A 34 18.104 -13.295 20.427 1.00 23.38 C +ATOM 229 O ARG A 34 18.968 -13.384 19.549 1.00 23.19 O +ATOM 230 CB ARG A 34 17.456 -11.007 21.248 1.00 22.85 C +ATOM 231 CG ARG A 34 18.740 -10.282 20.825 1.00 22.38 C +ATOM 232 CD ARG A 34 19.993 -10.832 21.517 1.00 22.31 C +ATOM 233 NE ARG A 34 19.825 -10.922 22.969 1.00 21.94 N +ATOM 234 CZ ARG A 34 20.061 -9.932 23.827 1.00 22.27 C +ATOM 235 NH1 ARG A 34 20.488 -8.747 23.396 1.00 21.18 N +ATOM 236 NH2 ARG A 34 19.866 -10.126 25.126 1.00 21.48 N +ATOM 237 N ASP A 35 18.026 -14.123 21.466 1.00 23.98 N +ATOM 238 CA ASP A 35 18.996 -15.196 21.708 1.00 24.60 C +ATOM 239 C ASP A 35 18.746 -16.434 20.849 1.00 24.96 C +ATOM 240 O ASP A 35 19.636 -17.266 20.676 1.00 25.37 O +ATOM 241 CB ASP A 35 18.974 -15.597 23.185 1.00 24.60 C +ATOM 242 CG ASP A 35 19.529 -14.520 24.096 1.00 24.99 C +ATOM 243 OD1 ASP A 35 20.149 -13.554 23.599 1.00 24.47 O +ATOM 244 OD2 ASP A 35 19.350 -14.650 25.325 1.00 25.40 O +ATOM 245 N THR A 36 17.528 -16.558 20.332 1.00 25.20 N +ATOM 246 CA THR A 36 17.134 -17.710 19.527 1.00 25.45 C +ATOM 247 C THR A 36 17.750 -17.608 18.126 1.00 25.25 C +ATOM 248 O THR A 36 17.652 -16.559 17.483 1.00 25.56 O +ATOM 249 CB THR A 36 15.589 -17.835 19.471 1.00 25.55 C +ATOM 250 OG1 THR A 36 15.068 -17.852 20.808 1.00 26.04 O +ATOM 251 CG2 THR A 36 15.156 -19.112 18.769 1.00 26.20 C +ATOM 252 N PRO A 37 18.416 -18.688 17.660 1.00 25.12 N +ATOM 253 CA PRO A 37 19.038 -18.700 16.335 1.00 24.87 C +ATOM 254 C PRO A 37 18.038 -18.474 15.204 1.00 24.52 C +ATOM 255 O PRO A 37 16.868 -18.857 15.312 1.00 24.45 O +ATOM 256 CB PRO A 37 19.619 -20.117 16.230 1.00 25.06 C +ATOM 257 CG PRO A 37 19.795 -20.559 17.635 1.00 25.24 C +ATOM 258 CD PRO A 37 18.642 -19.960 18.373 1.00 25.18 C +ATOM 259 N GLY A 38 18.509 -17.855 14.127 1.00 23.91 N +ATOM 260 CA GLY A 38 17.682 -17.635 12.950 1.00 22.90 C +ATOM 261 C GLY A 38 17.089 -16.242 12.915 1.00 22.08 C +ATOM 262 O GLY A 38 16.875 -15.629 13.968 1.00 22.02 O +ATOM 263 N PRO A 39 16.830 -15.730 11.700 1.00 21.37 N +ATOM 264 CA PRO A 39 16.283 -14.388 11.485 1.00 20.68 C +ATOM 265 C PRO A 39 14.818 -14.230 11.900 1.00 20.19 C +ATOM 266 O PRO A 39 14.380 -13.108 12.170 1.00 19.51 O +ATOM 267 CB PRO A 39 16.408 -14.205 9.975 1.00 20.72 C +ATOM 268 CG PRO A 39 16.373 -15.585 9.422 1.00 21.08 C +ATOM 269 CD PRO A 39 17.080 -16.431 10.427 1.00 21.40 C +ATOM 270 N LEU A 40 14.075 -15.337 11.946 1.00 19.61 N +ATOM 271 CA LEU A 40 12.629 -15.284 12.160 1.00 19.40 C +ATOM 272 C LEU A 40 12.160 -16.118 13.346 1.00 19.50 C +ATOM 273 O LEU A 40 12.782 -17.122 13.700 1.00 19.44 O +ATOM 274 CB LEU A 40 11.877 -15.732 10.900 1.00 19.36 C +ATOM 275 CG LEU A 40 12.196 -15.112 9.538 1.00 19.26 C +ATOM 276 CD1 LEU A 40 11.476 -15.882 8.443 1.00 19.55 C +ATOM 277 CD2 LEU A 40 11.822 -13.634 9.489 1.00 18.94 C +ATOM 278 N HIS A 41 11.060 -15.689 13.959 1.00 19.22 N +ATOM 279 CA HIS A 41 10.402 -16.488 14.986 1.00 19.45 C +ATOM 280 C HIS A 41 8.894 -16.315 14.935 1.00 19.46 C +ATOM 281 O HIS A 41 8.383 -15.212 14.694 1.00 19.41 O +ATOM 282 CB HIS A 41 10.927 -16.155 16.386 1.00 19.28 C +ATOM 283 CG HIS A 41 10.755 -17.271 17.371 1.00 19.92 C +ATOM 284 ND1 HIS A 41 9.537 -17.589 17.935 1.00 19.64 N +ATOM 285 CD2 HIS A 41 11.649 -18.149 17.888 1.00 20.18 C +ATOM 286 CE1 HIS A 41 9.688 -18.612 18.757 1.00 20.78 C +ATOM 287 NE2 HIS A 41 10.960 -18.970 18.748 1.00 21.09 N +ATOM 288 N ARG A 42 8.190 -17.421 15.148 1.00 19.22 N +ATOM 289 CA ARG A 42 6.738 -17.415 15.240 1.00 19.29 C +ATOM 290 C ARG A 42 6.282 -16.732 16.520 1.00 18.91 C +ATOM 291 O ARG A 42 6.916 -16.870 17.568 1.00 18.83 O +ATOM 292 CB ARG A 42 6.199 -18.847 15.218 1.00 19.24 C +ATOM 293 CG ARG A 42 6.528 -19.593 13.951 1.00 20.43 C +ATOM 294 CD ARG A 42 5.845 -20.939 13.922 1.00 22.63 C +ATOM 295 NE ARG A 42 6.034 -21.608 12.637 1.00 23.76 N +ATOM 296 CZ ARG A 42 7.032 -22.442 12.361 1.00 24.84 C +ATOM 297 NH1 ARG A 42 7.951 -22.727 13.279 1.00 24.93 N +ATOM 298 NH2 ARG A 42 7.107 -22.997 11.160 1.00 25.65 N +ATOM 299 N VAL A 43 5.189 -15.983 16.413 1.00 18.84 N +ATOM 300 CA VAL A 43 4.533 -15.371 17.564 1.00 18.78 C +ATOM 301 C VAL A 43 3.023 -15.500 17.413 1.00 18.99 C +ATOM 302 O VAL A 43 2.523 -15.763 16.316 1.00 19.19 O +ATOM 303 CB VAL A 43 4.904 -13.870 17.746 1.00 18.69 C +ATOM 304 CG1 VAL A 43 6.384 -13.702 18.104 1.00 18.73 C +ATOM 305 CG2 VAL A 43 4.517 -13.044 16.514 1.00 17.97 C +ATOM 306 N THR A 44 2.304 -15.313 18.516 1.00 19.30 N +ATOM 307 CA THR A 44 0.852 -15.263 18.488 1.00 19.81 C +ATOM 308 C THR A 44 0.381 -13.853 18.828 1.00 20.07 C +ATOM 309 O THR A 44 0.704 -13.315 19.889 1.00 20.03 O +ATOM 310 CB THR A 44 0.229 -16.294 19.457 1.00 19.95 C +ATOM 311 OG1 THR A 44 0.688 -17.605 19.101 1.00 19.90 O +ATOM 312 CG2 THR A 44 -1.301 -16.252 19.388 1.00 19.75 C +ATOM 313 N LEU A 45 -0.369 -13.256 17.909 1.00 20.58 N +ATOM 314 CA LEU A 45 -0.897 -11.912 18.117 1.00 21.09 C +ATOM 315 C LEU A 45 -2.131 -11.949 19.018 1.00 21.74 C +ATOM 316 O LEU A 45 -2.657 -13.029 19.318 1.00 21.96 O +ATOM 317 CB LEU A 45 -1.210 -11.242 16.778 1.00 21.12 C +ATOM 318 CG LEU A 45 -0.061 -11.119 15.772 1.00 20.61 C +ATOM 319 CD1 LEU A 45 -0.564 -10.493 14.485 1.00 19.84 C +ATOM 320 CD2 LEU A 45 1.112 -10.328 16.343 1.00 20.09 C +ATOM 321 N TYR A 46 -2.584 -10.770 19.443 1.00 22.16 N +ATOM 322 CA TYR A 46 -3.672 -10.633 20.415 1.00 22.88 C +ATOM 323 C TYR A 46 -4.954 -11.370 20.012 1.00 23.15 C +ATOM 324 O TYR A 46 -5.715 -11.800 20.877 1.00 23.42 O +ATOM 325 CB TYR A 46 -3.979 -9.150 20.667 1.00 22.78 C +ATOM 326 CG TYR A 46 -4.912 -8.535 19.648 1.00 22.80 C +ATOM 327 CD1 TYR A 46 -4.470 -8.222 18.361 1.00 22.65 C +ATOM 328 CD2 TYR A 46 -6.244 -8.274 19.969 1.00 22.68 C +ATOM 329 CE1 TYR A 46 -5.333 -7.666 17.423 1.00 23.01 C +ATOM 330 CE2 TYR A 46 -7.112 -7.720 19.040 1.00 22.65 C +ATOM 331 CZ TYR A 46 -6.653 -7.415 17.775 1.00 22.97 C +ATOM 332 OH TYR A 46 -7.519 -6.865 16.859 1.00 23.72 O +ATOM 333 N ASP A 47 -5.182 -11.504 18.706 1.00 23.38 N +ATOM 334 CA ASP A 47 -6.405 -12.113 18.176 1.00 23.50 C +ATOM 335 C ASP A 47 -6.283 -13.624 17.931 1.00 23.61 C +ATOM 336 O ASP A 47 -7.215 -14.251 17.424 1.00 24.05 O +ATOM 337 CB ASP A 47 -6.843 -11.396 16.891 1.00 23.50 C +ATOM 338 CG ASP A 47 -5.815 -11.504 15.767 1.00 23.53 C +ATOM 339 OD1 ASP A 47 -4.645 -11.856 16.032 1.00 22.97 O +ATOM 340 OD2 ASP A 47 -6.181 -11.223 14.609 1.00 24.18 O +ATOM 341 N GLY A 48 -5.135 -14.195 18.284 1.00 23.69 N +ATOM 342 CA GLY A 48 -4.903 -15.631 18.139 1.00 23.86 C +ATOM 343 C GLY A 48 -4.205 -16.042 16.855 1.00 24.01 C +ATOM 344 O GLY A 48 -3.746 -17.183 16.735 1.00 24.04 O +ATOM 345 N ARG A 49 -4.125 -15.120 15.894 1.00 23.90 N +ATOM 346 CA ARG A 49 -3.456 -15.386 14.622 1.00 23.76 C +ATOM 347 C ARG A 49 -1.945 -15.438 14.810 1.00 23.56 C +ATOM 348 O ARG A 49 -1.390 -14.733 15.654 1.00 23.52 O +ATOM 349 CB ARG A 49 -3.808 -14.321 13.579 1.00 23.95 C +ATOM 350 CG ARG A 49 -5.278 -14.268 13.183 1.00 24.25 C +ATOM 351 CD ARG A 49 -5.475 -13.434 11.930 1.00 25.33 C +ATOM 352 NE ARG A 49 -5.048 -12.044 12.099 1.00 26.28 N +ATOM 353 CZ ARG A 49 -5.067 -11.127 11.133 1.00 26.83 C +ATOM 354 NH1 ARG A 49 -5.497 -11.438 9.917 1.00 27.22 N +ATOM 355 NH2 ARG A 49 -4.661 -9.890 11.385 1.00 27.73 N +ATOM 356 N GLN A 50 -1.282 -16.280 14.028 1.00 23.31 N +ATOM 357 CA GLN A 50 0.168 -16.373 14.096 1.00 23.44 C +ATOM 358 C GLN A 50 0.820 -15.467 13.057 1.00 22.47 C +ATOM 359 O GLN A 50 0.287 -15.268 11.960 1.00 22.50 O +ATOM 360 CB GLN A 50 0.649 -17.823 13.955 1.00 23.38 C +ATOM 361 CG GLN A 50 0.435 -18.677 15.219 1.00 24.93 C +ATOM 362 CD GLN A 50 1.157 -20.026 15.168 1.00 24.98 C +ATOM 363 OE1 GLN A 50 1.876 -20.332 14.211 1.00 26.91 O +ATOM 364 NE2 GLN A 50 0.964 -20.837 16.207 1.00 26.15 N +ATOM 365 N ALA A 51 1.963 -14.903 13.432 1.00 21.73 N +ATOM 366 CA ALA A 51 2.764 -14.073 12.543 1.00 20.92 C +ATOM 367 C ALA A 51 4.242 -14.343 12.786 1.00 20.53 C +ATOM 368 O ALA A 51 4.605 -15.037 13.741 1.00 20.71 O +ATOM 369 CB ALA A 51 2.442 -12.595 12.759 1.00 21.10 C +ATOM 370 N TRP A 52 5.091 -13.808 11.914 1.00 19.75 N +ATOM 371 CA TRP A 52 6.534 -13.886 12.102 1.00 18.89 C +ATOM 372 C TRP A 52 7.051 -12.588 12.704 1.00 18.10 C +ATOM 373 O TRP A 52 6.528 -11.511 12.403 1.00 17.94 O +ATOM 374 CB TRP A 52 7.239 -14.095 10.763 1.00 19.05 C +ATOM 375 CG TRP A 52 6.950 -15.394 10.095 1.00 19.35 C +ATOM 376 CD1 TRP A 52 6.085 -15.610 9.058 1.00 19.67 C +ATOM 377 CD2 TRP A 52 7.545 -16.661 10.394 1.00 19.28 C +ATOM 378 NE1 TRP A 52 6.101 -16.937 8.698 1.00 20.23 N +ATOM 379 CE2 TRP A 52 6.984 -17.606 9.504 1.00 19.13 C +ATOM 380 CE3 TRP A 52 8.489 -17.094 11.333 1.00 19.44 C +ATOM 381 CZ2 TRP A 52 7.345 -18.960 9.521 1.00 19.66 C +ATOM 382 CZ3 TRP A 52 8.846 -18.443 11.351 1.00 19.86 C +ATOM 383 CH2 TRP A 52 8.274 -19.357 10.447 1.00 19.42 C +ATOM 384 N VAL A 53 8.074 -12.694 13.548 1.00 17.07 N +ATOM 385 CA VAL A 53 8.880 -11.524 13.918 1.00 15.98 C +ATOM 386 C VAL A 53 10.303 -11.680 13.385 1.00 15.72 C +ATOM 387 O VAL A 53 10.832 -12.795 13.313 1.00 14.86 O +ATOM 388 CB VAL A 53 8.901 -11.235 15.451 1.00 16.21 C +ATOM 389 CG1 VAL A 53 7.513 -10.836 15.948 1.00 15.71 C +ATOM 390 CG2 VAL A 53 9.462 -12.408 16.244 1.00 15.59 C +ATOM 391 N VAL A 54 10.903 -10.561 12.993 1.00 15.01 N +ATOM 392 CA VAL A 54 12.291 -10.547 12.545 1.00 15.00 C +ATOM 393 C VAL A 54 13.154 -10.089 13.717 1.00 14.96 C +ATOM 394 O VAL A 54 12.905 -9.035 14.302 1.00 14.77 O +ATOM 395 CB VAL A 54 12.496 -9.626 11.313 1.00 14.93 C +ATOM 396 CG1 VAL A 54 13.871 -9.847 10.720 1.00 14.67 C +ATOM 397 CG2 VAL A 54 11.427 -9.901 10.262 1.00 14.64 C +ATOM 398 N THR A 55 14.164 -10.891 14.050 1.00 15.01 N +ATOM 399 CA THR A 55 14.879 -10.765 15.324 1.00 14.90 C +ATOM 400 C THR A 55 16.385 -10.531 15.183 1.00 14.77 C +ATOM 401 O THR A 55 17.111 -10.552 16.181 1.00 14.94 O +ATOM 402 CB THR A 55 14.704 -12.038 16.175 1.00 15.04 C +ATOM 403 OG1 THR A 55 15.287 -13.147 15.479 1.00 15.73 O +ATOM 404 CG2 THR A 55 13.230 -12.317 16.465 1.00 15.26 C +ATOM 405 N LYS A 56 16.855 -10.339 13.951 1.00 14.15 N +ATOM 406 CA LYS A 56 18.273 -10.115 13.688 1.00 13.75 C +ATOM 407 C LYS A 56 18.456 -8.891 12.803 1.00 13.60 C +ATOM 408 O LYS A 56 17.571 -8.557 12.010 1.00 13.45 O +ATOM 409 CB LYS A 56 18.920 -11.354 13.047 1.00 13.78 C +ATOM 410 CG LYS A 56 18.741 -12.656 13.847 1.00 14.03 C +ATOM 411 CD LYS A 56 19.503 -12.637 15.173 1.00 15.73 C +ATOM 412 CE LYS A 56 19.212 -13.880 16.018 1.00 14.65 C +ATOM 413 NZ LYS A 56 17.816 -13.937 16.525 1.00 15.89 N +ATOM 414 N HIS A 57 19.614 -8.245 12.932 1.00 13.25 N +ATOM 415 CA HIS A 57 19.863 -6.933 12.332 1.00 12.98 C +ATOM 416 C HIS A 57 19.900 -6.943 10.798 1.00 12.87 C +ATOM 417 O HIS A 57 19.154 -6.198 10.159 1.00 12.71 O +ATOM 418 CB HIS A 57 21.152 -6.328 12.902 1.00 13.18 C +ATOM 419 CG HIS A 57 21.424 -4.926 12.442 1.00 12.82 C +ATOM 420 ND1 HIS A 57 22.155 -4.642 11.308 1.00 12.69 N +ATOM 421 CD2 HIS A 57 21.074 -3.730 12.972 1.00 12.00 C +ATOM 422 CE1 HIS A 57 22.238 -3.333 11.154 1.00 12.70 C +ATOM 423 NE2 HIS A 57 21.588 -2.756 12.149 1.00 13.09 N +ATOM 424 N GLU A 58 20.766 -7.770 10.212 1.00 12.72 N +ATOM 425 CA GLU A 58 20.914 -7.792 8.755 1.00 12.83 C +ATOM 426 C GLU A 58 19.646 -8.297 8.064 1.00 12.47 C +ATOM 427 O GLU A 58 19.197 -7.713 7.073 1.00 12.81 O +ATOM 428 CB GLU A 58 22.157 -8.590 8.320 1.00 12.94 C +ATOM 429 CG GLU A 58 22.435 -8.563 6.802 1.00 14.06 C +ATOM 430 CD GLU A 58 22.711 -7.165 6.237 1.00 15.93 C +ATOM 431 OE1 GLU A 58 23.024 -6.231 7.011 1.00 15.88 O +ATOM 432 OE2 GLU A 58 22.632 -7.002 4.996 1.00 16.96 O +ATOM 433 N ALA A 59 19.066 -9.367 8.607 1.00 12.24 N +ATOM 434 CA ALA A 59 17.793 -9.904 8.116 1.00 12.24 C +ATOM 435 C ALA A 59 16.675 -8.860 8.147 1.00 12.11 C +ATOM 436 O ALA A 59 15.836 -8.821 7.242 1.00 11.87 O +ATOM 437 CB ALA A 59 17.391 -11.132 8.907 1.00 12.01 C +ATOM 438 N ALA A 60 16.673 -8.019 9.185 1.00 11.82 N +ATOM 439 CA ALA A 60 15.720 -6.911 9.280 1.00 12.07 C +ATOM 440 C ALA A 60 15.878 -5.917 8.126 1.00 11.93 C +ATOM 441 O ALA A 60 14.882 -5.530 7.508 1.00 12.03 O +ATOM 442 CB ALA A 60 15.832 -6.205 10.630 1.00 12.06 C +ATOM 443 N ARG A 61 17.119 -5.522 7.834 1.00 11.71 N +ATOM 444 CA ARG A 61 17.417 -4.647 6.691 1.00 12.07 C +ATOM 445 C ARG A 61 16.976 -5.270 5.363 1.00 12.44 C +ATOM 446 O ARG A 61 16.350 -4.604 4.542 1.00 12.38 O +ATOM 447 CB ARG A 61 18.914 -4.324 6.619 1.00 12.04 C +ATOM 448 CG ARG A 61 19.391 -3.282 7.619 1.00 12.02 C +ATOM 449 CD ARG A 61 20.909 -3.240 7.680 1.00 12.92 C +ATOM 450 NE ARG A 61 21.522 -2.797 6.424 1.00 13.13 N +ATOM 451 CZ ARG A 61 21.992 -1.570 6.198 1.00 12.93 C +ATOM 452 NH1 ARG A 61 21.901 -0.631 7.132 1.00 12.21 N +ATOM 453 NH2 ARG A 61 22.551 -1.279 5.027 1.00 11.29 N +ATOM 454 N LYS A 62 17.328 -6.538 5.159 1.00 12.90 N +ATOM 455 CA LYS A 62 16.950 -7.265 3.945 1.00 13.83 C +ATOM 456 C LYS A 62 15.427 -7.276 3.752 1.00 13.09 C +ATOM 457 O LYS A 62 14.924 -6.923 2.679 1.00 13.08 O +ATOM 458 CB LYS A 62 17.516 -8.693 3.971 1.00 13.85 C +ATOM 459 CG LYS A 62 17.422 -9.426 2.640 1.00 15.70 C +ATOM 460 CD LYS A 62 18.067 -10.808 2.716 1.00 16.49 C +ATOM 461 CE LYS A 62 17.976 -11.535 1.378 1.00 20.57 C +ATOM 462 NZ LYS A 62 18.775 -10.862 0.305 1.00 22.08 N +ATOM 463 N LEU A 63 14.695 -7.654 4.798 1.00 12.97 N +ATOM 464 CA LEU A 63 13.239 -7.763 4.699 1.00 12.52 C +ATOM 465 C LEU A 63 12.541 -6.402 4.568 1.00 12.36 C +ATOM 466 O LEU A 63 11.585 -6.268 3.803 1.00 12.01 O +ATOM 467 CB LEU A 63 12.669 -8.617 5.841 1.00 12.59 C +ATOM 468 CG LEU A 63 12.992 -10.115 5.686 1.00 12.31 C +ATOM 469 CD1 LEU A 63 12.684 -10.907 6.961 1.00 12.21 C +ATOM 470 CD2 LEU A 63 12.300 -10.740 4.474 1.00 13.18 C +ATOM 471 N LEU A 64 13.040 -5.391 5.280 1.00 12.52 N +ATOM 472 CA LEU A 64 12.519 -4.022 5.125 1.00 12.49 C +ATOM 473 C LEU A 64 12.754 -3.465 3.712 1.00 12.88 C +ATOM 474 O LEU A 64 12.012 -2.601 3.256 1.00 13.14 O +ATOM 475 CB LEU A 64 13.085 -3.076 6.196 1.00 12.14 C +ATOM 476 CG LEU A 64 12.527 -3.221 7.622 1.00 11.71 C +ATOM 477 CD1 LEU A 64 13.353 -2.419 8.626 1.00 11.59 C +ATOM 478 CD2 LEU A 64 11.054 -2.822 7.699 1.00 11.08 C +ATOM 479 N GLY A 65 13.780 -3.972 3.027 1.00 13.56 N +ATOM 480 CA GLY A 65 14.058 -3.597 1.635 1.00 14.05 C +ATOM 481 C GLY A 65 13.322 -4.431 0.594 1.00 14.88 C +ATOM 482 O GLY A 65 13.327 -4.092 -0.596 1.00 14.65 O +ATOM 483 N ASP A 66 12.671 -5.508 1.035 1.00 15.48 N +ATOM 484 CA ASP A 66 12.021 -6.459 0.123 1.00 16.53 C +ATOM 485 C ASP A 66 10.643 -5.962 -0.340 1.00 16.83 C +ATOM 486 O ASP A 66 9.738 -5.798 0.479 1.00 16.88 O +ATOM 487 CB ASP A 66 11.883 -7.830 0.799 1.00 16.44 C +ATOM 488 CG ASP A 66 11.667 -8.968 -0.193 1.00 17.63 C +ATOM 489 OD1 ASP A 66 10.918 -8.798 -1.176 1.00 17.57 O +ATOM 490 OD2 ASP A 66 12.239 -10.056 0.028 1.00 18.90 O +ATOM 491 N PRO A 67 10.473 -5.740 -1.659 1.00 17.45 N +ATOM 492 CA PRO A 67 9.174 -5.258 -2.158 1.00 17.79 C +ATOM 493 C PRO A 67 8.028 -6.269 -2.006 1.00 17.95 C +ATOM 494 O PRO A 67 6.863 -5.896 -2.183 1.00 18.33 O +ATOM 495 CB PRO A 67 9.449 -4.957 -3.637 1.00 18.01 C +ATOM 496 CG PRO A 67 10.628 -5.802 -3.991 1.00 18.00 C +ATOM 497 CD PRO A 67 11.456 -5.904 -2.747 1.00 17.39 C +ATOM 498 N ARG A 68 8.350 -7.519 -1.661 1.00 17.81 N +ATOM 499 CA ARG A 68 7.329 -8.548 -1.402 1.00 17.82 C +ATOM 500 C ARG A 68 6.683 -8.414 -0.018 1.00 17.74 C +ATOM 501 O ARG A 68 5.720 -9.118 0.288 1.00 17.77 O +ATOM 502 CB ARG A 68 7.908 -9.956 -1.563 1.00 18.07 C +ATOM 503 CG ARG A 68 8.434 -10.267 -2.958 1.00 18.61 C +ATOM 504 CD ARG A 68 9.203 -11.577 -2.972 1.00 19.84 C +ATOM 505 NE ARG A 68 10.489 -11.454 -2.289 1.00 20.11 N +ATOM 506 CZ ARG A 68 11.417 -12.405 -2.244 1.00 20.67 C +ATOM 507 NH1 ARG A 68 11.216 -13.574 -2.840 1.00 21.79 N +ATOM 508 NH2 ARG A 68 12.551 -12.187 -1.596 1.00 20.34 N +ATOM 509 N LEU A 69 7.231 -7.535 0.820 1.00 17.38 N +ATOM 510 CA LEU A 69 6.630 -7.224 2.114 1.00 17.28 C +ATOM 511 C LEU A 69 5.927 -5.873 2.053 1.00 17.29 C +ATOM 512 O LEU A 69 6.572 -4.815 2.071 1.00 17.55 O +ATOM 513 CB LEU A 69 7.667 -7.259 3.243 1.00 17.11 C +ATOM 514 CG LEU A 69 8.092 -8.624 3.793 1.00 17.20 C +ATOM 515 CD1 LEU A 69 9.065 -8.424 4.941 1.00 17.27 C +ATOM 516 CD2 LEU A 69 6.898 -9.448 4.259 1.00 17.11 C +ATOM 517 N SER A 70 4.600 -5.932 1.980 1.00 16.81 N +ATOM 518 CA SER A 70 3.746 -4.767 1.784 1.00 16.66 C +ATOM 519 C SER A 70 3.420 -4.052 3.093 1.00 16.90 C +ATOM 520 O SER A 70 3.283 -4.684 4.136 1.00 16.24 O +ATOM 521 CB SER A 70 2.449 -5.204 1.100 1.00 16.56 C +ATOM 522 OG SER A 70 1.480 -4.176 1.116 1.00 15.92 O +ATOM 523 N SER A 71 3.290 -2.730 3.018 1.00 17.34 N +ATOM 524 CA SER A 71 2.888 -1.916 4.165 1.00 18.16 C +ATOM 525 C SER A 71 1.382 -1.614 4.145 1.00 19.03 C +ATOM 526 O SER A 71 0.913 -0.712 4.844 1.00 18.99 O +ATOM 527 CB SER A 71 3.696 -0.616 4.196 1.00 17.85 C +ATOM 528 OG SER A 71 5.059 -0.868 4.503 1.00 17.57 O +ATOM 529 N ASN A 72 0.637 -2.380 3.346 1.00 20.13 N +ATOM 530 CA ASN A 72 -0.808 -2.198 3.175 1.00 20.99 C +ATOM 531 C ASN A 72 -1.578 -2.588 4.435 1.00 21.67 C +ATOM 532 O ASN A 72 -1.850 -3.767 4.679 1.00 21.64 O +ATOM 533 CB ASN A 72 -1.301 -2.996 1.958 1.00 21.17 C +ATOM 534 CG ASN A 72 -2.753 -2.697 1.589 1.00 21.47 C +ATOM 535 OD1 ASN A 72 -3.429 -1.894 2.234 1.00 20.98 O +ATOM 536 ND2 ASN A 72 -3.232 -3.351 0.536 1.00 21.61 N +ATOM 537 N ARG A 73 -1.919 -1.582 5.234 1.00 22.46 N +ATOM 538 CA ARG A 73 -2.578 -1.798 6.516 1.00 23.64 C +ATOM 539 C ARG A 73 -4.076 -2.106 6.371 1.00 23.92 C +ATOM 540 O ARG A 73 -4.729 -2.507 7.341 1.00 24.13 O +ATOM 541 CB ARG A 73 -2.333 -0.597 7.438 1.00 23.99 C +ATOM 542 CG ARG A 73 -0.846 -0.343 7.716 1.00 25.24 C +ATOM 543 CD ARG A 73 -0.610 1.027 8.308 1.00 28.42 C +ATOM 544 NE ARG A 73 0.571 1.048 9.169 1.00 30.51 N +ATOM 545 CZ ARG A 73 0.847 2.008 10.047 1.00 31.37 C +ATOM 546 NH1 ARG A 73 0.027 3.041 10.194 1.00 31.37 N +ATOM 547 NH2 ARG A 73 1.947 1.931 10.787 1.00 32.28 N +ATOM 548 N THR A 74 -4.602 -1.940 5.157 1.00 24.17 N +ATOM 549 CA THR A 74 -6.000 -2.276 4.852 1.00 24.63 C +ATOM 550 C THR A 74 -6.177 -3.747 4.469 1.00 24.74 C +ATOM 551 O THR A 74 -7.304 -4.237 4.388 1.00 24.74 O +ATOM 552 CB THR A 74 -6.592 -1.391 3.726 1.00 24.55 C +ATOM 553 OG1 THR A 74 -6.032 -1.770 2.463 1.00 24.87 O +ATOM 554 CG2 THR A 74 -6.323 0.084 3.989 1.00 24.97 C +ATOM 555 N ASP A 75 -5.061 -4.431 4.217 1.00 24.92 N +ATOM 556 CA ASP A 75 -5.057 -5.865 3.932 1.00 25.10 C +ATOM 557 C ASP A 75 -5.512 -6.638 5.167 1.00 25.07 C +ATOM 558 O ASP A 75 -5.056 -6.363 6.279 1.00 24.89 O +ATOM 559 CB ASP A 75 -3.650 -6.314 3.512 1.00 25.27 C +ATOM 560 CG ASP A 75 -3.618 -7.728 2.942 1.00 26.06 C +ATOM 561 OD1 ASP A 75 -3.964 -8.692 3.655 1.00 26.27 O +ATOM 562 OD2 ASP A 75 -3.211 -7.880 1.773 1.00 27.86 O +ATOM 563 N ASP A 76 -6.407 -7.604 4.963 1.00 24.97 N +ATOM 564 CA ASP A 76 -6.936 -8.430 6.057 1.00 25.00 C +ATOM 565 C ASP A 76 -5.840 -9.131 6.859 1.00 24.26 C +ATOM 566 O ASP A 76 -5.974 -9.328 8.066 1.00 24.13 O +ATOM 567 CB ASP A 76 -7.923 -9.475 5.517 1.00 25.51 C +ATOM 568 CG ASP A 76 -9.301 -8.898 5.234 1.00 27.30 C +ATOM 569 OD1 ASP A 76 -9.718 -7.941 5.927 1.00 28.79 O +ATOM 570 OD2 ASP A 76 -9.980 -9.422 4.320 1.00 29.56 O +ATOM 571 N ASN A 77 -4.758 -9.495 6.176 1.00 23.56 N +ATOM 572 CA ASN A 77 -3.675 -10.263 6.779 1.00 23.02 C +ATOM 573 C ASN A 77 -2.593 -9.426 7.466 1.00 22.50 C +ATOM 574 O ASN A 77 -1.617 -9.975 7.987 1.00 22.31 O +ATOM 575 CB ASN A 77 -3.045 -11.184 5.730 1.00 23.08 C +ATOM 576 CG ASN A 77 -3.979 -12.302 5.295 1.00 24.16 C +ATOM 577 OD1 ASN A 77 -4.769 -12.815 6.090 1.00 24.63 O +ATOM 578 ND2 ASN A 77 -3.880 -12.693 4.029 1.00 24.76 N +ATOM 579 N PHE A 78 -2.763 -8.106 7.472 1.00 22.21 N +ATOM 580 CA PHE A 78 -1.816 -7.236 8.166 1.00 21.77 C +ATOM 581 C PHE A 78 -1.758 -7.576 9.663 1.00 21.79 C +ATOM 582 O PHE A 78 -2.800 -7.754 10.301 1.00 21.81 O +ATOM 583 CB PHE A 78 -2.140 -5.755 7.949 1.00 21.62 C +ATOM 584 CG PHE A 78 -1.023 -4.836 8.366 1.00 21.32 C +ATOM 585 CD1 PHE A 78 -0.924 -4.389 9.682 1.00 21.01 C +ATOM 586 CD2 PHE A 78 -0.047 -4.456 7.455 1.00 21.47 C +ATOM 587 CE1 PHE A 78 0.127 -3.561 10.078 1.00 21.17 C +ATOM 588 CE2 PHE A 78 1.008 -3.620 7.843 1.00 21.52 C +ATOM 589 CZ PHE A 78 1.089 -3.173 9.153 1.00 20.95 C +ATOM 590 N PRO A 79 -0.538 -7.684 10.224 1.00 21.90 N +ATOM 591 CA PRO A 79 -0.392 -8.103 11.614 1.00 21.93 C +ATOM 592 C PRO A 79 -0.725 -7.010 12.636 1.00 22.31 C +ATOM 593 O PRO A 79 0.175 -6.472 13.286 1.00 22.05 O +ATOM 594 CB PRO A 79 1.081 -8.513 11.699 1.00 22.01 C +ATOM 595 CG PRO A 79 1.759 -7.666 10.686 1.00 21.82 C +ATOM 596 CD PRO A 79 0.769 -7.437 9.581 1.00 21.70 C +ATOM 597 N ALA A 80 -2.014 -6.694 12.773 1.00 22.66 N +ATOM 598 CA ALA A 80 -2.492 -5.798 13.830 1.00 23.20 C +ATOM 599 C ALA A 80 -2.110 -6.344 15.208 1.00 23.66 C +ATOM 600 O ALA A 80 -2.280 -7.534 15.480 1.00 23.73 O +ATOM 601 CB ALA A 80 -4.001 -5.602 13.721 1.00 23.22 C +ATOM 602 N THR A 81 -1.585 -5.471 16.067 1.00 24.32 N +ATOM 603 CA THR A 81 -1.030 -5.883 17.362 1.00 25.27 C +ATOM 604 C THR A 81 -1.947 -5.612 18.560 1.00 26.08 C +ATOM 605 O THR A 81 -1.715 -6.130 19.656 1.00 26.16 O +ATOM 606 CB THR A 81 0.366 -5.255 17.617 1.00 25.20 C +ATOM 607 OG1 THR A 81 0.392 -3.911 17.121 1.00 25.18 O +ATOM 608 CG2 THR A 81 1.440 -6.056 16.914 1.00 25.22 C +ATOM 609 N SER A 82 -2.978 -4.798 18.349 1.00 27.08 N +ATOM 610 CA SER A 82 -3.958 -4.488 19.390 1.00 28.35 C +ATOM 611 C SER A 82 -5.312 -4.170 18.756 1.00 29.10 C +ATOM 612 O SER A 82 -5.372 -3.882 17.557 1.00 29.11 O +ATOM 613 CB SER A 82 -3.474 -3.319 20.263 1.00 28.33 C +ATOM 614 OG SER A 82 -3.321 -2.131 19.504 1.00 28.78 O +ATOM 615 N PRO A 83 -6.406 -4.231 19.550 1.00 30.06 N +ATOM 616 CA PRO A 83 -7.735 -3.844 19.055 1.00 30.77 C +ATOM 617 C PRO A 83 -7.788 -2.414 18.506 1.00 31.49 C +ATOM 618 O PRO A 83 -8.533 -2.142 17.563 1.00 31.34 O +ATOM 619 CB PRO A 83 -8.619 -3.954 20.303 1.00 30.91 C +ATOM 620 CG PRO A 83 -7.919 -4.927 21.182 1.00 30.53 C +ATOM 621 CD PRO A 83 -6.459 -4.683 20.955 1.00 30.22 C +ATOM 622 N ALA A 84 -7.000 -1.519 19.098 1.00 32.53 N +ATOM 623 CA ALA A 84 -6.955 -0.110 18.704 1.00 33.65 C +ATOM 624 C ALA A 84 -6.479 0.096 17.267 1.00 34.51 C +ATOM 625 O ALA A 84 -6.928 1.021 16.587 1.00 34.46 O +ATOM 626 CB ALA A 84 -6.080 0.670 19.664 1.00 33.58 C +ATOM 627 N PHE A 85 -5.585 -0.782 16.809 1.00 35.72 N +ATOM 628 CA PHE A 85 -5.002 -0.692 15.468 1.00 36.93 C +ATOM 629 C PHE A 85 -6.047 -0.699 14.344 1.00 37.65 C +ATOM 630 O PHE A 85 -5.780 -0.226 13.240 1.00 37.93 O +ATOM 631 CB PHE A 85 -3.957 -1.798 15.252 1.00 37.04 C +ATOM 632 CG PHE A 85 -2.999 -1.514 14.125 1.00 37.36 C +ATOM 633 CD1 PHE A 85 -1.842 -0.776 14.349 1.00 37.56 C +ATOM 634 CD2 PHE A 85 -3.260 -1.974 12.838 1.00 37.36 C +ATOM 635 CE1 PHE A 85 -0.960 -0.502 13.304 1.00 37.68 C +ATOM 636 CE2 PHE A 85 -2.387 -1.702 11.792 1.00 37.51 C +ATOM 637 CZ PHE A 85 -1.234 -0.969 12.027 1.00 37.48 C +ATOM 638 N GLU A 86 -7.241 -1.214 14.637 1.00 38.67 N +ATOM 639 CA GLU A 86 -8.327 -1.300 13.652 1.00 39.33 C +ATOM 640 C GLU A 86 -8.889 0.055 13.189 1.00 39.73 C +ATOM 641 O GLU A 86 -9.734 0.109 12.288 1.00 39.92 O +ATOM 642 CB GLU A 86 -9.449 -2.211 14.172 1.00 39.63 C +ATOM 643 CG GLU A 86 -9.305 -3.688 13.773 1.00 40.20 C +ATOM 644 CD GLU A 86 -8.094 -4.378 14.399 1.00 41.04 C +ATOM 645 OE1 GLU A 86 -7.852 -4.192 15.610 1.00 41.23 O +ATOM 646 OE2 GLU A 86 -7.393 -5.120 13.677 1.00 41.07 O +ATOM 647 N ALA A 87 -8.403 1.139 13.791 1.00 39.97 N +ATOM 648 CA ALA A 87 -8.798 2.497 13.415 1.00 40.02 C +ATOM 649 C ALA A 87 -7.908 3.088 12.314 1.00 40.16 C +ATOM 650 O ALA A 87 -8.199 4.164 11.774 1.00 40.20 O +ATOM 651 CB ALA A 87 -8.800 3.400 14.639 1.00 40.18 C +ATOM 652 N VAL A 88 -6.818 2.390 12.002 1.00 40.03 N +ATOM 653 CA VAL A 88 -5.950 2.760 10.885 1.00 39.93 C +ATOM 654 C VAL A 88 -6.576 2.275 9.577 1.00 39.92 C +ATOM 655 O VAL A 88 -6.551 2.978 8.565 1.00 39.91 O +ATOM 656 CB VAL A 88 -4.517 2.188 11.055 1.00 39.95 C +ATOM 657 CG1 VAL A 88 -3.663 2.465 9.822 1.00 39.95 C +ATOM 658 CG2 VAL A 88 -3.857 2.773 12.286 1.00 39.76 C +ATOM 659 N ARG A 89 -7.157 1.080 9.618 1.00 39.88 N +ATOM 660 CA ARG A 89 -7.823 0.495 8.456 1.00 39.93 C +ATOM 661 C ARG A 89 -9.294 0.924 8.329 1.00 39.52 C +ATOM 662 O ARG A 89 -10.157 0.114 7.981 1.00 39.80 O +ATOM 663 CB ARG A 89 -7.685 -1.034 8.469 1.00 39.90 C +ATOM 664 CG ARG A 89 -8.000 -1.704 9.805 1.00 40.35 C +ATOM 665 CD ARG A 89 -8.068 -3.216 9.659 1.00 40.59 C +ATOM 666 NE ARG A 89 -9.266 -3.639 8.932 1.00 42.14 N +ATOM 667 CZ ARG A 89 -9.386 -4.788 8.270 1.00 42.83 C +ATOM 668 NH1 ARG A 89 -8.376 -5.649 8.222 1.00 43.21 N +ATOM 669 NH2 ARG A 89 -10.523 -5.073 7.645 1.00 43.17 N +ATOM 670 N GLU A 90 -9.568 2.201 8.593 1.00 38.98 N +ATOM 671 CA GLU A 90 -10.930 2.737 8.525 1.00 38.25 C +ATOM 672 C GLU A 90 -10.992 4.031 7.713 1.00 37.47 C +ATOM 673 O GLU A 90 -12.029 4.362 7.129 1.00 37.66 O +ATOM 674 CB GLU A 90 -11.486 2.963 9.934 1.00 38.62 C +ATOM 675 CG GLU A 90 -13.012 3.055 10.020 1.00 39.43 C +ATOM 676 CD GLU A 90 -13.700 1.700 9.937 1.00 40.66 C +ATOM 677 OE1 GLU A 90 -13.737 1.108 8.835 1.00 41.01 O +ATOM 678 OE2 GLU A 90 -14.220 1.237 10.977 1.00 40.88 O +ATOM 679 N SER A 91 -9.880 4.761 7.686 1.00 36.07 N +ATOM 680 CA SER A 91 -9.765 5.974 6.880 1.00 34.63 C +ATOM 681 C SER A 91 -8.742 5.765 5.771 1.00 33.21 C +ATOM 682 O SER A 91 -7.979 4.793 5.820 1.00 33.29 O +ATOM 683 CB SER A 91 -9.353 7.154 7.756 1.00 34.68 C +ATOM 684 OG SER A 91 -10.337 7.425 8.735 1.00 35.30 O +ATOM 685 N PRO A 92 -8.730 6.658 4.757 1.00 31.75 N +ATOM 686 CA PRO A 92 -7.686 6.575 3.737 1.00 30.32 C +ATOM 687 C PRO A 92 -6.299 6.569 4.373 1.00 28.64 C +ATOM 688 O PRO A 92 -6.074 7.220 5.393 1.00 28.67 O +ATOM 689 CB PRO A 92 -7.903 7.847 2.908 1.00 30.50 C +ATOM 690 CG PRO A 92 -9.357 8.123 3.050 1.00 31.20 C +ATOM 691 CD PRO A 92 -9.671 7.762 4.478 1.00 31.84 C +ATOM 692 N GLN A 93 -5.390 5.813 3.777 1.00 26.79 N +ATOM 693 CA GLN A 93 -4.065 5.626 4.340 1.00 24.76 C +ATOM 694 C GLN A 93 -3.189 6.835 4.071 1.00 23.17 C +ATOM 695 O GLN A 93 -3.203 7.382 2.966 1.00 22.87 O +ATOM 696 CB GLN A 93 -3.410 4.379 3.739 1.00 25.17 C +ATOM 697 CG GLN A 93 -4.125 3.079 4.061 1.00 25.08 C +ATOM 698 CD GLN A 93 -4.004 2.694 5.514 1.00 25.90 C +ATOM 699 OE1 GLN A 93 -2.901 2.521 6.032 1.00 27.19 O +ATOM 700 NE2 GLN A 93 -5.139 2.560 6.187 1.00 25.54 N +ATOM 701 N ALA A 94 -2.442 7.252 5.091 1.00 21.19 N +ATOM 702 CA ALA A 94 -1.296 8.128 4.891 1.00 19.29 C +ATOM 703 C ALA A 94 -0.188 7.266 4.287 1.00 18.03 C +ATOM 704 O ALA A 94 -0.281 6.029 4.316 1.00 17.57 O +ATOM 705 CB ALA A 94 -0.851 8.744 6.209 1.00 19.34 C +ATOM 706 N PHE A 95 0.859 7.898 3.755 1.00 16.51 N +ATOM 707 CA PHE A 95 1.875 7.152 2.990 1.00 15.24 C +ATOM 708 C PHE A 95 2.620 6.057 3.764 1.00 14.63 C +ATOM 709 O PHE A 95 3.229 5.179 3.152 1.00 14.38 O +ATOM 710 CB PHE A 95 2.845 8.072 2.228 1.00 14.65 C +ATOM 711 CG PHE A 95 3.582 9.065 3.094 1.00 14.48 C +ATOM 712 CD1 PHE A 95 4.743 8.700 3.767 1.00 13.31 C +ATOM 713 CD2 PHE A 95 3.134 10.380 3.197 1.00 13.06 C +ATOM 714 CE1 PHE A 95 5.433 9.627 4.559 1.00 12.44 C +ATOM 715 CE2 PHE A 95 3.812 11.315 3.981 1.00 12.48 C +ATOM 716 CZ PHE A 95 4.968 10.936 4.663 1.00 12.82 C +ATOM 717 N ILE A 96 2.556 6.094 5.094 1.00 14.26 N +ATOM 718 CA ILE A 96 3.123 5.011 5.911 1.00 13.90 C +ATOM 719 C ILE A 96 2.441 3.662 5.603 1.00 13.86 C +ATOM 720 O ILE A 96 3.052 2.600 5.744 1.00 13.65 O +ATOM 721 CB ILE A 96 3.118 5.358 7.440 1.00 13.87 C +ATOM 722 CG1 ILE A 96 4.017 4.391 8.231 1.00 13.77 C +ATOM 723 CG2 ILE A 96 1.676 5.455 8.002 1.00 14.06 C +ATOM 724 CD1 ILE A 96 4.390 4.883 9.625 1.00 14.22 C +ATOM 725 N GLY A 97 1.184 3.718 5.158 1.00 13.79 N +ATOM 726 CA GLY A 97 0.426 2.515 4.818 1.00 13.84 C +ATOM 727 C GLY A 97 0.308 2.260 3.326 1.00 14.25 C +ATOM 728 O GLY A 97 -0.505 1.435 2.892 1.00 14.30 O +ATOM 729 N LEU A 98 1.115 2.968 2.538 1.00 14.28 N +ATOM 730 CA LEU A 98 1.121 2.814 1.079 1.00 14.27 C +ATOM 731 C LEU A 98 2.374 2.102 0.582 1.00 14.39 C +ATOM 732 O LEU A 98 3.413 2.129 1.236 1.00 13.94 O +ATOM 733 CB LEU A 98 1.000 4.179 0.387 1.00 14.31 C +ATOM 734 CG LEU A 98 -0.281 4.996 0.587 1.00 14.26 C +ATOM 735 CD1 LEU A 98 -0.146 6.358 -0.082 1.00 15.05 C +ATOM 736 CD2 LEU A 98 -1.490 4.247 0.049 1.00 16.17 C +ATOM 737 N ASP A 99 2.252 1.462 -0.578 1.00 14.89 N +ATOM 738 CA ASP A 99 3.380 0.844 -1.266 1.00 15.77 C +ATOM 739 C ASP A 99 3.741 1.675 -2.499 1.00 16.25 C +ATOM 740 O ASP A 99 2.924 2.475 -2.962 1.00 16.29 O +ATOM 741 CB ASP A 99 3.025 -0.586 -1.691 1.00 15.79 C +ATOM 742 CG ASP A 99 2.810 -1.515 -0.512 1.00 16.27 C +ATOM 743 OD1 ASP A 99 3.525 -1.394 0.502 1.00 15.71 O +ATOM 744 OD2 ASP A 99 1.921 -2.386 -0.604 1.00 17.54 O +ATOM 745 N PRO A 100 4.970 1.508 -3.030 1.00 16.98 N +ATOM 746 CA PRO A 100 5.288 2.114 -4.322 1.00 17.46 C +ATOM 747 C PRO A 100 4.304 1.637 -5.397 1.00 17.89 C +ATOM 748 O PRO A 100 3.878 0.475 -5.355 1.00 18.31 O +ATOM 749 CB PRO A 100 6.700 1.591 -4.614 1.00 17.56 C +ATOM 750 CG PRO A 100 7.278 1.313 -3.270 1.00 17.14 C +ATOM 751 CD PRO A 100 6.125 0.778 -2.474 1.00 16.88 C +ATOM 752 N PRO A 101 3.929 2.519 -6.347 1.00 18.02 N +ATOM 753 CA PRO A 101 4.375 3.905 -6.553 1.00 17.86 C +ATOM 754 C PRO A 101 3.605 4.992 -5.779 1.00 17.55 C +ATOM 755 O PRO A 101 4.060 6.137 -5.731 1.00 17.62 O +ATOM 756 CB PRO A 101 4.171 4.097 -8.059 1.00 18.08 C +ATOM 757 CG PRO A 101 2.970 3.260 -8.370 1.00 18.24 C +ATOM 758 CD PRO A 101 2.965 2.105 -7.386 1.00 18.24 C +ATOM 759 N GLU A 102 2.466 4.642 -5.184 1.00 17.29 N +ATOM 760 CA GLU A 102 1.626 5.607 -4.457 1.00 17.12 C +ATOM 761 C GLU A 102 2.367 6.225 -3.277 1.00 16.32 C +ATOM 762 O GLU A 102 2.265 7.429 -3.028 1.00 16.24 O +ATOM 763 CB GLU A 102 0.336 4.954 -3.951 1.00 17.56 C +ATOM 764 CG GLU A 102 -0.655 4.557 -5.037 1.00 19.60 C +ATOM 765 CD GLU A 102 -0.230 3.315 -5.796 1.00 22.03 C +ATOM 766 OE1 GLU A 102 0.485 2.464 -5.220 1.00 22.07 O +ATOM 767 OE2 GLU A 102 -0.619 3.189 -6.975 1.00 24.08 O +ATOM 768 N HIS A 103 3.112 5.390 -2.559 1.00 15.38 N +ATOM 769 CA HIS A 103 3.902 5.843 -1.419 1.00 14.55 C +ATOM 770 C HIS A 103 4.782 7.033 -1.782 1.00 14.17 C +ATOM 771 O HIS A 103 4.782 8.049 -1.081 1.00 13.87 O +ATOM 772 CB HIS A 103 4.772 4.706 -0.867 1.00 14.41 C +ATOM 773 CG HIS A 103 5.806 5.172 0.109 1.00 13.75 C +ATOM 774 ND1 HIS A 103 7.115 5.408 -0.252 1.00 13.34 N +ATOM 775 CD2 HIS A 103 5.712 5.491 1.421 1.00 13.01 C +ATOM 776 CE1 HIS A 103 7.789 5.836 0.802 1.00 13.12 C +ATOM 777 NE2 HIS A 103 6.961 5.893 1.831 1.00 12.95 N +ATOM 778 N GLY A 104 5.529 6.892 -2.876 1.00 13.67 N +ATOM 779 CA GLY A 104 6.488 7.900 -3.303 1.00 13.41 C +ATOM 780 C GLY A 104 5.871 9.229 -3.692 1.00 13.55 C +ATOM 781 O GLY A 104 6.431 10.282 -3.386 1.00 13.20 O +ATOM 782 N THR A 105 4.723 9.189 -4.368 1.00 13.23 N +ATOM 783 CA THR A 105 4.063 10.423 -4.815 1.00 13.56 C +ATOM 784 C THR A 105 3.583 11.250 -3.626 1.00 13.47 C +ATOM 785 O THR A 105 3.647 12.479 -3.659 1.00 14.12 O +ATOM 786 CB THR A 105 2.873 10.163 -5.776 1.00 13.62 C +ATOM 787 OG1 THR A 105 1.842 9.444 -5.087 1.00 14.41 O +ATOM 788 CG2 THR A 105 3.320 9.379 -7.004 1.00 14.25 C +ATOM 789 N ARG A 106 3.132 10.567 -2.573 1.00 12.82 N +ATOM 790 CA ARG A 106 2.685 11.228 -1.347 1.00 12.65 C +ATOM 791 C ARG A 106 3.835 11.680 -0.445 1.00 12.17 C +ATOM 792 O ARG A 106 3.832 12.814 0.038 1.00 11.68 O +ATOM 793 CB ARG A 106 1.721 10.331 -0.562 1.00 12.79 C +ATOM 794 CG ARG A 106 0.258 10.519 -0.933 1.00 15.13 C +ATOM 795 CD ARG A 106 -0.138 9.729 -2.171 1.00 18.07 C +ATOM 796 NE ARG A 106 -1.468 10.124 -2.648 1.00 18.62 N +ATOM 797 CZ ARG A 106 -1.716 10.739 -3.803 1.00 18.73 C +ATOM 798 NH1 ARG A 106 -0.731 11.030 -4.646 1.00 18.38 N +ATOM 799 NH2 ARG A 106 -2.966 11.053 -4.123 1.00 17.86 N +ATOM 800 N ARG A 107 4.809 10.800 -0.210 1.00 11.90 N +ATOM 801 CA ARG A 107 5.962 11.175 0.616 1.00 11.90 C +ATOM 802 C ARG A 107 6.665 12.420 0.063 1.00 12.13 C +ATOM 803 O ARG A 107 6.990 13.338 0.822 1.00 11.84 O +ATOM 804 CB ARG A 107 6.944 10.008 0.777 1.00 12.23 C +ATOM 805 CG ARG A 107 8.175 10.360 1.613 1.00 11.74 C +ATOM 806 CD ARG A 107 8.922 9.131 2.108 1.00 12.46 C +ATOM 807 NE ARG A 107 10.263 9.484 2.585 1.00 12.25 N +ATOM 808 CZ ARG A 107 10.868 8.939 3.639 1.00 12.83 C +ATOM 809 NH1 ARG A 107 10.256 8.016 4.374 1.00 11.94 N +ATOM 810 NH2 ARG A 107 12.091 9.338 3.973 1.00 12.87 N +ATOM 811 N ARG A 108 6.864 12.465 -1.256 1.00 12.43 N +ATOM 812 CA ARG A 108 7.578 13.581 -1.898 1.00 13.30 C +ATOM 813 C ARG A 108 6.859 14.924 -1.771 1.00 13.26 C +ATOM 814 O ARG A 108 7.471 15.983 -1.953 1.00 13.20 O +ATOM 815 CB ARG A 108 7.875 13.282 -3.372 1.00 13.50 C +ATOM 816 CG ARG A 108 8.928 12.191 -3.581 1.00 14.22 C +ATOM 817 CD ARG A 108 9.379 12.098 -5.037 1.00 14.56 C +ATOM 818 NE ARG A 108 8.307 11.663 -5.933 1.00 17.61 N +ATOM 819 CZ ARG A 108 8.029 10.394 -6.222 1.00 17.59 C +ATOM 820 NH1 ARG A 108 8.743 9.409 -5.689 1.00 17.96 N +ATOM 821 NH2 ARG A 108 7.029 10.112 -7.049 1.00 18.50 N +ATOM 822 N MET A 109 5.566 14.882 -1.460 1.00 12.92 N +ATOM 823 CA MET A 109 4.818 16.108 -1.174 1.00 13.26 C +ATOM 824 C MET A 109 5.223 16.741 0.156 1.00 13.13 C +ATOM 825 O MET A 109 4.915 17.912 0.410 1.00 12.91 O +ATOM 826 CB MET A 109 3.317 15.826 -1.161 1.00 13.02 C +ATOM 827 CG MET A 109 2.745 15.464 -2.517 1.00 13.52 C +ATOM 828 SD MET A 109 1.013 15.041 -2.330 1.00 14.07 S +ATOM 829 CE MET A 109 0.682 14.339 -3.949 1.00 13.53 C +ATOM 830 N THR A 110 5.905 15.967 1.001 1.00 13.23 N +ATOM 831 CA THR A 110 6.235 16.404 2.362 1.00 13.25 C +ATOM 832 C THR A 110 7.735 16.559 2.638 1.00 13.89 C +ATOM 833 O THR A 110 8.117 17.202 3.617 1.00 13.07 O +ATOM 834 CB THR A 110 5.652 15.445 3.427 1.00 13.32 C +ATOM 835 OG1 THR A 110 6.310 14.173 3.352 1.00 13.10 O +ATOM 836 CG2 THR A 110 4.137 15.263 3.246 1.00 12.80 C +ATOM 837 N ILE A 111 8.576 15.976 1.782 1.00 14.69 N +ATOM 838 CA ILE A 111 10.020 15.888 2.057 1.00 16.00 C +ATOM 839 C ILE A 111 10.740 17.228 2.197 1.00 16.35 C +ATOM 840 O ILE A 111 11.719 17.325 2.943 1.00 16.71 O +ATOM 841 CB ILE A 111 10.781 15.001 1.030 1.00 16.04 C +ATOM 842 CG1 ILE A 111 10.566 15.506 -0.403 1.00 16.82 C +ATOM 843 CG2 ILE A 111 10.385 13.550 1.189 1.00 16.87 C +ATOM 844 CD1 ILE A 111 11.641 15.067 -1.393 1.00 18.39 C +ATOM 845 N SER A 112 10.255 18.253 1.493 1.00 16.94 N +ATOM 846 CA SER A 112 10.906 19.570 1.484 1.00 17.46 C +ATOM 847 C SER A 112 11.004 20.207 2.873 1.00 17.51 C +ATOM 848 O SER A 112 11.864 21.055 3.110 1.00 17.62 O +ATOM 849 CB SER A 112 10.214 20.523 0.501 1.00 17.61 C +ATOM 850 OG SER A 112 8.901 20.859 0.923 1.00 18.35 O +ATOM 851 N GLU A 113 10.136 19.777 3.787 1.00 17.60 N +ATOM 852 CA GLU A 113 10.094 20.323 5.143 1.00 17.85 C +ATOM 853 C GLU A 113 11.126 19.664 6.061 1.00 17.81 C +ATOM 854 O GLU A 113 11.359 20.125 7.184 1.00 17.45 O +ATOM 855 CB GLU A 113 8.691 20.152 5.736 1.00 18.16 C +ATOM 856 CG GLU A 113 7.567 20.811 4.928 1.00 19.45 C +ATOM 857 CD GLU A 113 7.461 22.313 5.144 1.00 21.48 C +ATOM 858 OE1 GLU A 113 8.283 22.889 5.891 1.00 22.44 O +ATOM 859 OE2 GLU A 113 6.535 22.923 4.568 1.00 22.44 O +ATOM 860 N PHE A 114 11.740 18.590 5.573 1.00 17.62 N +ATOM 861 CA PHE A 114 12.584 17.736 6.401 1.00 18.39 C +ATOM 862 C PHE A 114 14.002 17.566 5.838 1.00 19.25 C +ATOM 863 O PHE A 114 14.769 16.733 6.327 1.00 19.79 O +ATOM 864 CB PHE A 114 11.905 16.371 6.608 1.00 17.65 C +ATOM 865 CG PHE A 114 10.605 16.447 7.359 1.00 17.05 C +ATOM 866 CD1 PHE A 114 10.586 16.408 8.752 1.00 16.17 C +ATOM 867 CD2 PHE A 114 9.395 16.567 6.677 1.00 16.30 C +ATOM 868 CE1 PHE A 114 9.386 16.479 9.452 1.00 16.04 C +ATOM 869 CE2 PHE A 114 8.189 16.645 7.370 1.00 15.32 C +ATOM 870 CZ PHE A 114 8.183 16.600 8.762 1.00 16.21 C +ATOM 871 N THR A 115 14.343 18.368 4.826 1.00 20.34 N +ATOM 872 CA THR A 115 15.686 18.369 4.224 1.00 21.49 C +ATOM 873 C THR A 115 16.743 18.808 5.240 1.00 22.01 C +ATOM 874 O THR A 115 16.421 19.473 6.225 1.00 21.79 O +ATOM 875 CB THR A 115 15.790 19.318 2.999 1.00 21.33 C +ATOM 876 OG1 THR A 115 15.783 20.684 3.434 1.00 22.23 O +ATOM 877 CG2 THR A 115 14.653 19.098 2.010 1.00 22.14 C +ATOM 878 N VAL A 116 18.000 18.444 4.983 1.00 22.81 N +ATOM 879 CA VAL A 116 19.132 18.868 5.821 1.00 23.45 C +ATOM 880 C VAL A 116 19.246 20.385 5.951 1.00 23.84 C +ATOM 881 O VAL A 116 19.520 20.898 7.039 1.00 24.17 O +ATOM 882 CB VAL A 116 20.488 18.298 5.323 1.00 23.73 C +ATOM 883 CG1 VAL A 116 20.608 16.828 5.674 1.00 24.23 C +ATOM 884 CG2 VAL A 116 20.672 18.525 3.819 1.00 23.87 C +ATOM 885 N LYS A 117 19.023 21.095 4.846 1.00 24.17 N +ATOM 886 CA LYS A 117 19.071 22.554 4.836 1.00 24.46 C +ATOM 887 C LYS A 117 17.996 23.150 5.744 1.00 24.27 C +ATOM 888 O LYS A 117 18.279 24.057 6.530 1.00 24.16 O +ATOM 889 CB LYS A 117 18.935 23.094 3.407 1.00 24.61 C +ATOM 890 CG LYS A 117 19.213 24.583 3.283 1.00 25.98 C +ATOM 891 CD LYS A 117 19.353 25.017 1.832 1.00 27.63 C +ATOM 892 CE LYS A 117 19.767 26.476 1.748 1.00 29.00 C +ATOM 893 NZ LYS A 117 20.023 26.918 0.344 1.00 30.60 N +ATOM 894 N ARG A 118 16.770 22.634 5.632 1.00 23.99 N +ATOM 895 CA ARG A 118 15.657 23.102 6.463 1.00 23.88 C +ATOM 896 C ARG A 118 15.866 22.776 7.941 1.00 23.29 C +ATOM 897 O ARG A 118 15.619 23.621 8.801 1.00 22.88 O +ATOM 898 CB ARG A 118 14.311 22.549 5.973 1.00 24.16 C +ATOM 899 CG ARG A 118 13.834 23.136 4.643 1.00 26.25 C +ATOM 900 CD ARG A 118 13.414 24.598 4.767 1.00 29.33 C +ATOM 901 NE ARG A 118 12.016 24.746 5.170 1.00 32.32 N +ATOM 902 CZ ARG A 118 10.996 24.876 4.323 1.00 33.97 C +ATOM 903 NH1 ARG A 118 11.201 24.873 3.008 1.00 35.09 N +ATOM 904 NH2 ARG A 118 9.761 25.009 4.791 1.00 34.88 N +ATOM 905 N ILE A 119 16.327 21.560 8.230 1.00 22.83 N +ATOM 906 CA ILE A 119 16.579 21.149 9.617 1.00 22.52 C +ATOM 907 C ILE A 119 17.648 22.045 10.258 1.00 22.70 C +ATOM 908 O ILE A 119 17.462 22.530 11.374 1.00 22.53 O +ATOM 909 CB ILE A 119 16.937 19.636 9.733 1.00 22.46 C +ATOM 910 CG1 ILE A 119 15.773 18.739 9.260 1.00 22.14 C +ATOM 911 CG2 ILE A 119 17.379 19.265 11.163 1.00 22.08 C +ATOM 912 CD1 ILE A 119 14.408 19.010 9.909 1.00 21.40 C +ATOM 913 N LYS A 120 18.744 22.286 9.533 1.00 22.94 N +ATOM 914 CA LYS A 120 19.783 23.227 9.971 1.00 23.09 C +ATOM 915 C LYS A 120 19.200 24.602 10.300 1.00 22.93 C +ATOM 916 O LYS A 120 19.532 25.195 11.331 1.00 22.90 O +ATOM 917 CB LYS A 120 20.884 23.377 8.910 1.00 23.30 C +ATOM 918 CG LYS A 120 22.058 24.241 9.380 1.00 24.46 C +ATOM 919 CD LYS A 120 22.927 24.747 8.235 1.00 26.21 C +ATOM 920 CE LYS A 120 24.057 25.613 8.788 1.00 27.54 C +ATOM 921 NZ LYS A 120 24.964 26.130 7.722 1.00 28.73 N +ATOM 922 N GLY A 121 18.331 25.095 9.418 1.00 22.69 N +ATOM 923 CA GLY A 121 17.697 26.401 9.582 1.00 22.67 C +ATOM 924 C GLY A 121 16.776 26.476 10.787 1.00 22.53 C +ATOM 925 O GLY A 121 16.501 27.562 11.295 1.00 22.49 O +ATOM 926 N MET A 122 16.307 25.317 11.245 1.00 22.21 N +ATOM 927 CA MET A 122 15.365 25.239 12.362 1.00 22.32 C +ATOM 928 C MET A 122 16.034 25.315 13.729 1.00 22.13 C +ATOM 929 O MET A 122 15.358 25.517 14.739 1.00 21.97 O +ATOM 930 CB MET A 122 14.546 23.952 12.277 1.00 22.26 C +ATOM 931 CG MET A 122 13.548 23.907 11.136 1.00 22.29 C +ATOM 932 SD MET A 122 12.716 22.312 11.059 1.00 22.62 S +ATOM 933 CE MET A 122 11.700 22.391 12.527 1.00 22.22 C +ATOM 934 N ARG A 123 17.352 25.143 13.763 1.00 22.06 N +ATOM 935 CA ARG A 123 18.083 25.075 15.030 1.00 22.34 C +ATOM 936 C ARG A 123 17.802 26.255 15.976 1.00 22.35 C +ATOM 937 O ARG A 123 17.463 26.033 17.139 1.00 22.22 O +ATOM 938 CB ARG A 123 19.586 24.887 14.795 1.00 22.32 C +ATOM 939 CG ARG A 123 20.425 25.045 16.059 1.00 23.53 C +ATOM 940 CD ARG A 123 21.905 24.914 15.776 1.00 24.59 C +ATOM 941 NE ARG A 123 22.275 23.544 15.429 1.00 25.85 N +ATOM 942 CZ ARG A 123 22.491 22.574 16.311 1.00 26.55 C +ATOM 943 NH1 ARG A 123 22.370 22.805 17.617 1.00 26.44 N +ATOM 944 NH2 ARG A 123 22.830 21.365 15.886 1.00 26.71 N +ATOM 945 N PRO A 124 17.938 27.509 15.487 1.00 22.52 N +ATOM 946 CA PRO A 124 17.622 28.652 16.353 1.00 22.43 C +ATOM 947 C PRO A 124 16.202 28.593 16.917 1.00 22.14 C +ATOM 948 O PRO A 124 15.992 28.917 18.085 1.00 22.19 O +ATOM 949 CB PRO A 124 17.771 29.854 15.413 1.00 22.43 C +ATOM 950 CG PRO A 124 18.724 29.403 14.387 1.00 22.88 C +ATOM 951 CD PRO A 124 18.397 27.959 14.158 1.00 22.44 C +ATOM 952 N GLU A 125 15.249 28.163 16.092 1.00 21.73 N +ATOM 953 CA GLU A 125 13.855 28.005 16.501 1.00 21.59 C +ATOM 954 C GLU A 125 13.678 26.922 17.568 1.00 20.74 C +ATOM 955 O GLU A 125 12.951 27.117 18.547 1.00 20.33 O +ATOM 956 CB GLU A 125 12.987 27.692 15.279 1.00 22.18 C +ATOM 957 CG GLU A 125 11.553 27.286 15.584 1.00 24.48 C +ATOM 958 CD GLU A 125 10.885 26.588 14.410 1.00 28.09 C +ATOM 959 OE1 GLU A 125 10.970 27.102 13.268 1.00 29.63 O +ATOM 960 OE2 GLU A 125 10.274 25.521 14.634 1.00 29.17 O +ATOM 961 N VAL A 126 14.331 25.778 17.369 1.00 19.90 N +ATOM 962 CA VAL A 126 14.234 24.668 18.320 1.00 19.31 C +ATOM 963 C VAL A 126 14.864 25.077 19.655 1.00 19.21 C +ATOM 964 O VAL A 126 14.285 24.851 20.720 1.00 18.56 O +ATOM 965 CB VAL A 126 14.863 23.364 17.752 1.00 19.25 C +ATOM 966 CG1 VAL A 126 14.916 22.266 18.809 1.00 18.90 C +ATOM 967 CG2 VAL A 126 14.077 22.888 16.536 1.00 18.45 C +ATOM 968 N GLU A 127 16.031 25.714 19.582 1.00 19.50 N +ATOM 969 CA GLU A 127 16.721 26.209 20.774 1.00 20.10 C +ATOM 970 C GLU A 127 15.858 27.189 21.572 1.00 19.85 C +ATOM 971 O GLU A 127 15.789 27.104 22.796 1.00 19.78 O +ATOM 972 CB GLU A 127 18.076 26.823 20.405 1.00 20.22 C +ATOM 973 CG GLU A 127 19.092 25.790 19.908 1.00 21.14 C +ATOM 974 CD GLU A 127 20.428 26.396 19.510 1.00 21.59 C +ATOM 975 OE1 GLU A 127 20.453 27.549 19.032 1.00 23.05 O +ATOM 976 OE2 GLU A 127 21.460 25.703 19.657 1.00 24.51 O +ATOM 977 N GLU A 128 15.177 28.094 20.874 1.00 19.94 N +ATOM 978 CA GLU A 128 14.268 29.046 21.517 1.00 20.19 C +ATOM 979 C GLU A 128 13.114 28.348 22.246 1.00 19.55 C +ATOM 980 O GLU A 128 12.799 28.681 23.392 1.00 19.39 O +ATOM 981 CB GLU A 128 13.725 30.045 20.489 1.00 20.28 C +ATOM 982 CG GLU A 128 12.998 31.228 21.115 1.00 21.74 C +ATOM 983 CD GLU A 128 12.241 32.077 20.104 1.00 21.85 C +ATOM 984 OE1 GLU A 128 12.476 31.938 18.885 1.00 24.60 O +ATOM 985 OE2 GLU A 128 11.396 32.884 20.540 1.00 25.13 O +ATOM 986 N VAL A 129 12.495 27.374 21.581 1.00 19.13 N +ATOM 987 CA VAL A 129 11.368 26.631 22.155 1.00 19.10 C +ATOM 988 C VAL A 129 11.789 25.829 23.390 1.00 19.03 C +ATOM 989 O VAL A 129 11.100 25.839 24.414 1.00 18.81 O +ATOM 990 CB VAL A 129 10.703 25.691 21.108 1.00 19.08 C +ATOM 991 CG1 VAL A 129 9.755 24.704 21.780 1.00 18.28 C +ATOM 992 CG2 VAL A 129 9.963 26.506 20.041 1.00 19.10 C +ATOM 993 N VAL A 130 12.923 25.141 23.278 1.00 19.25 N +ATOM 994 CA VAL A 130 13.448 24.308 24.364 1.00 19.53 C +ATOM 995 C VAL A 130 13.709 25.138 25.621 1.00 19.95 C +ATOM 996 O VAL A 130 13.255 24.780 26.708 1.00 20.06 O +ATOM 997 CB VAL A 130 14.732 23.552 23.929 1.00 19.46 C +ATOM 998 CG1 VAL A 130 15.417 22.903 25.124 1.00 19.32 C +ATOM 999 CG2 VAL A 130 14.400 22.487 22.879 1.00 18.81 C +ATOM 1000 N HIS A 131 14.417 26.252 25.457 1.00 20.66 N +ATOM 1001 CA HIS A 131 14.768 27.132 26.580 1.00 21.78 C +ATOM 1002 C HIS A 131 13.561 27.861 27.182 1.00 22.21 C +ATOM 1003 O HIS A 131 13.537 28.158 28.385 1.00 22.35 O +ATOM 1004 CB HIS A 131 15.852 28.126 26.160 1.00 21.70 C +ATOM 1005 CG HIS A 131 17.208 27.509 26.011 1.00 22.86 C +ATOM 1006 ND1 HIS A 131 17.972 27.123 27.091 1.00 23.73 N +ATOM 1007 CD2 HIS A 131 17.936 27.208 24.909 1.00 23.43 C +ATOM 1008 CE1 HIS A 131 19.112 26.612 26.661 1.00 24.02 C +ATOM 1009 NE2 HIS A 131 19.114 26.650 25.341 1.00 23.66 N +ATOM 1010 N GLY A 132 12.565 28.141 26.345 1.00 22.62 N +ATOM 1011 CA GLY A 132 11.325 28.771 26.787 1.00 22.96 C +ATOM 1012 C GLY A 132 10.534 27.910 27.750 1.00 23.65 C +ATOM 1013 O GLY A 132 10.141 28.375 28.826 1.00 23.53 O +ATOM 1014 N PHE A 133 10.304 26.652 27.372 1.00 23.94 N +ATOM 1015 CA PHE A 133 9.582 25.715 28.232 1.00 24.73 C +ATOM 1016 C PHE A 133 10.413 25.306 29.444 1.00 25.58 C +ATOM 1017 O PHE A 133 9.865 25.050 30.519 1.00 25.41 O +ATOM 1018 CB PHE A 133 9.116 24.483 27.450 1.00 24.26 C +ATOM 1019 CG PHE A 133 7.917 24.739 26.575 1.00 23.83 C +ATOM 1020 CD1 PHE A 133 6.642 24.848 27.130 1.00 23.09 C +ATOM 1021 CD2 PHE A 133 8.061 24.869 25.197 1.00 23.61 C +ATOM 1022 CE1 PHE A 133 5.529 25.088 26.324 1.00 23.04 C +ATOM 1023 CE2 PHE A 133 6.954 25.108 24.381 1.00 22.98 C +ATOM 1024 CZ PHE A 133 5.687 25.216 24.946 1.00 23.19 C +ATOM 1025 N LEU A 134 11.731 25.264 29.262 1.00 26.78 N +ATOM 1026 CA LEU A 134 12.652 24.907 30.339 1.00 27.95 C +ATOM 1027 C LEU A 134 12.651 25.934 31.469 1.00 28.73 C +ATOM 1028 O LEU A 134 12.502 25.565 32.636 1.00 28.99 O +ATOM 1029 CB LEU A 134 14.070 24.680 29.796 1.00 28.06 C +ATOM 1030 CG LEU A 134 15.041 23.826 30.619 1.00 28.14 C +ATOM 1031 CD1 LEU A 134 14.397 22.543 31.134 1.00 27.92 C +ATOM 1032 CD2 LEU A 134 16.278 23.510 29.789 1.00 27.99 C +ATOM 1033 N ASP A 135 12.796 27.214 31.133 1.00 29.53 N +ATOM 1034 CA ASP A 135 12.754 28.263 32.159 1.00 30.39 C +ATOM 1035 C ASP A 135 11.353 28.527 32.730 1.00 30.41 C +ATOM 1036 O ASP A 135 11.230 29.081 33.821 1.00 30.76 O +ATOM 1037 CB ASP A 135 13.457 29.562 31.709 1.00 30.71 C +ATOM 1038 CG ASP A 135 12.746 30.276 30.574 1.00 31.39 C +ATOM 1039 OD1 ASP A 135 11.499 30.293 30.542 1.00 33.06 O +ATOM 1040 OD2 ASP A 135 13.448 30.859 29.721 1.00 32.67 O +ATOM 1041 N GLU A 136 10.307 28.129 32.005 1.00 30.28 N +ATOM 1042 CA GLU A 136 8.956 28.149 32.568 1.00 29.99 C +ATOM 1043 C GLU A 136 8.798 27.060 33.632 1.00 30.17 C +ATOM 1044 O GLU A 136 8.243 27.310 34.708 1.00 30.05 O +ATOM 1045 CB GLU A 136 7.875 28.000 31.489 1.00 30.00 C +ATOM 1046 CG GLU A 136 6.477 28.309 32.016 1.00 29.45 C +ATOM 1047 CD GLU A 136 5.347 27.978 31.053 1.00 29.72 C +ATOM 1048 OE1 GLU A 136 5.604 27.688 29.865 1.00 28.52 O +ATOM 1049 OE2 GLU A 136 4.181 28.017 31.498 1.00 29.46 O +ATOM 1050 N MET A 137 9.289 25.857 33.327 1.00 30.10 N +ATOM 1051 CA MET A 137 9.226 24.732 34.262 1.00 30.17 C +ATOM 1052 C MET A 137 10.029 25.007 35.529 1.00 30.87 C +ATOM 1053 O MET A 137 9.552 24.750 36.639 1.00 30.73 O +ATOM 1054 CB MET A 137 9.718 23.440 33.601 1.00 30.20 C +ATOM 1055 CG MET A 137 9.594 22.201 34.493 1.00 29.62 C +ATOM 1056 SD MET A 137 10.354 20.713 33.810 1.00 28.66 S +ATOM 1057 CE MET A 137 12.099 21.092 33.970 1.00 27.65 C +ATOM 1058 N LEU A 138 11.243 25.526 35.346 1.00 31.66 N +ATOM 1059 CA LEU A 138 12.162 25.805 36.451 1.00 32.68 C +ATOM 1060 C LEU A 138 11.648 26.913 37.368 1.00 33.39 C +ATOM 1061 O LEU A 138 11.861 26.863 38.581 1.00 33.81 O +ATOM 1062 CB LEU A 138 13.567 26.141 35.929 1.00 32.58 C +ATOM 1063 CG LEU A 138 14.314 25.083 35.100 1.00 32.68 C +ATOM 1064 CD1 LEU A 138 15.583 25.673 34.503 1.00 32.80 C +ATOM 1065 CD2 LEU A 138 14.630 23.819 35.894 1.00 32.45 C +ATOM 1066 N ALA A 139 10.964 27.899 36.786 1.00 34.06 N +ATOM 1067 CA ALA A 139 10.365 28.994 37.553 1.00 34.75 C +ATOM 1068 C ALA A 139 9.124 28.549 38.330 1.00 35.14 C +ATOM 1069 O ALA A 139 8.747 29.177 39.322 1.00 35.52 O +ATOM 1070 CB ALA A 139 10.036 30.168 36.641 1.00 34.76 C +ATOM 1071 N ALA A 140 8.496 27.464 37.880 1.00 35.48 N +ATOM 1072 CA ALA A 140 7.327 26.907 38.559 1.00 35.67 C +ATOM 1073 C ALA A 140 7.712 26.097 39.802 1.00 35.84 C +ATOM 1074 O ALA A 140 6.842 25.604 40.526 1.00 36.08 O +ATOM 1075 CB ALA A 140 6.501 26.064 37.596 1.00 35.78 C +ATOM 1076 N GLY A 141 9.016 25.962 40.040 1.00 35.83 N +ATOM 1077 CA GLY A 141 9.534 25.292 41.233 1.00 35.79 C +ATOM 1078 C GLY A 141 9.621 23.780 41.118 1.00 35.63 C +ATOM 1079 O GLY A 141 8.799 23.166 40.432 1.00 35.94 O +ATOM 1080 N PRO A 142 10.605 23.168 41.813 1.00 35.37 N +ATOM 1081 CA PRO A 142 10.899 21.730 41.770 1.00 34.99 C +ATOM 1082 C PRO A 142 9.715 20.827 42.102 1.00 34.48 C +ATOM 1083 O PRO A 142 8.721 21.280 42.677 1.00 34.75 O +ATOM 1084 CB PRO A 142 12.002 21.566 42.820 1.00 35.12 C +ATOM 1085 CG PRO A 142 12.655 22.897 42.881 1.00 35.43 C +ATOM 1086 CD PRO A 142 11.532 23.876 42.715 1.00 35.50 C +ATOM 1087 N THR A 143 9.868 19.546 41.767 1.00 33.85 N +ATOM 1088 CA THR A 143 8.786 18.557 41.738 1.00 32.89 C +ATOM 1089 C THR A 143 7.864 18.863 40.557 1.00 31.94 C +ATOM 1090 O THR A 143 6.719 19.306 40.719 1.00 31.97 O +ATOM 1091 CB THR A 143 8.025 18.431 43.074 1.00 33.26 C +ATOM 1092 OG1 THR A 143 8.956 18.514 44.162 1.00 34.40 O +ATOM 1093 CG2 THR A 143 7.294 17.093 43.142 1.00 33.27 C +ATOM 1094 N ALA A 144 8.404 18.634 39.364 1.00 30.35 N +ATOM 1095 CA ALA A 144 7.679 18.840 38.122 1.00 28.74 C +ATOM 1096 C ALA A 144 7.463 17.510 37.413 1.00 27.65 C +ATOM 1097 O ALA A 144 8.179 16.538 37.659 1.00 27.51 O +ATOM 1098 CB ALA A 144 8.446 19.792 37.226 1.00 28.73 C +ATOM 1099 N ASP A 145 6.455 17.472 36.549 1.00 26.31 N +ATOM 1100 CA ASP A 145 6.298 16.378 35.611 1.00 24.96 C +ATOM 1101 C ASP A 145 6.991 16.797 34.323 1.00 23.98 C +ATOM 1102 O ASP A 145 6.488 17.651 33.591 1.00 23.64 O +ATOM 1103 CB ASP A 145 4.817 16.081 35.360 1.00 24.96 C +ATOM 1104 CG ASP A 145 4.599 15.086 34.229 1.00 24.98 C +ATOM 1105 OD1 ASP A 145 5.488 14.242 33.975 1.00 24.19 O +ATOM 1106 OD2 ASP A 145 3.529 15.149 33.593 1.00 25.29 O +ATOM 1107 N LEU A 146 8.149 16.198 34.057 1.00 22.88 N +ATOM 1108 CA LEU A 146 8.941 16.540 32.872 1.00 21.74 C +ATOM 1109 C LEU A 146 8.179 16.286 31.569 1.00 21.12 C +ATOM 1110 O LEU A 146 8.383 16.998 30.585 1.00 21.13 O +ATOM 1111 CB LEU A 146 10.275 15.785 32.865 1.00 21.58 C +ATOM 1112 CG LEU A 146 11.309 16.208 31.815 1.00 20.98 C +ATOM 1113 CD1 LEU A 146 12.085 17.438 32.263 1.00 20.55 C +ATOM 1114 CD2 LEU A 146 12.258 15.061 31.509 1.00 21.13 C +ATOM 1115 N VAL A 147 7.305 15.281 31.571 1.00 20.51 N +ATOM 1116 CA VAL A 147 6.527 14.916 30.374 1.00 20.04 C +ATOM 1117 C VAL A 147 5.593 16.055 29.933 1.00 19.79 C +ATOM 1118 O VAL A 147 5.742 16.602 28.835 1.00 19.66 O +ATOM 1119 CB VAL A 147 5.732 13.589 30.567 1.00 19.99 C +ATOM 1120 CG1 VAL A 147 4.939 13.246 29.304 1.00 19.90 C +ATOM 1121 CG2 VAL A 147 6.667 12.439 30.918 1.00 19.77 C +ATOM 1122 N SER A 148 4.656 16.426 30.803 1.00 19.51 N +ATOM 1123 CA SER A 148 3.675 17.468 30.493 1.00 19.22 C +ATOM 1124 C SER A 148 4.274 18.874 30.431 1.00 19.08 C +ATOM 1125 O SER A 148 3.780 19.730 29.693 1.00 19.19 O +ATOM 1126 CB SER A 148 2.519 17.433 31.497 1.00 19.32 C +ATOM 1127 OG SER A 148 2.990 17.636 32.818 1.00 18.90 O +ATOM 1128 N GLN A 149 5.337 19.112 31.197 1.00 18.72 N +ATOM 1129 CA GLN A 149 5.906 20.455 31.307 1.00 18.68 C +ATOM 1130 C GLN A 149 7.073 20.739 30.357 1.00 17.75 C +ATOM 1131 O GLN A 149 7.486 21.889 30.224 1.00 17.70 O +ATOM 1132 CB GLN A 149 6.311 20.766 32.759 1.00 18.65 C +ATOM 1133 CG GLN A 149 5.141 20.780 33.744 1.00 20.07 C +ATOM 1134 CD GLN A 149 5.582 20.909 35.190 1.00 20.18 C +ATOM 1135 OE1 GLN A 149 5.334 20.018 36.008 1.00 23.45 O +ATOM 1136 NE2 GLN A 149 6.242 22.018 35.514 1.00 22.34 N +ATOM 1137 N PHE A 150 7.609 19.706 29.704 1.00 16.78 N +ATOM 1138 CA PHE A 150 8.792 19.885 28.857 1.00 15.97 C +ATOM 1139 C PHE A 150 8.874 18.906 27.684 1.00 15.60 C +ATOM 1140 O PHE A 150 8.977 19.329 26.530 1.00 15.07 O +ATOM 1141 CB PHE A 150 10.081 19.826 29.697 1.00 15.75 C +ATOM 1142 CG PHE A 150 11.350 19.988 28.892 1.00 15.76 C +ATOM 1143 CD1 PHE A 150 11.682 21.216 28.320 1.00 15.32 C +ATOM 1144 CD2 PHE A 150 12.220 18.911 28.719 1.00 15.43 C +ATOM 1145 CE1 PHE A 150 12.853 21.369 27.574 1.00 14.90 C +ATOM 1146 CE2 PHE A 150 13.397 19.049 27.983 1.00 15.24 C +ATOM 1147 CZ PHE A 150 13.717 20.285 27.407 1.00 15.49 C +ATOM 1148 N ALA A 151 8.837 17.608 27.984 1.00 14.97 N +ATOM 1149 CA ALA A 151 9.024 16.569 26.964 1.00 14.88 C +ATOM 1150 C ALA A 151 7.998 16.637 25.825 1.00 14.75 C +ATOM 1151 O ALA A 151 8.364 16.502 24.656 1.00 14.40 O +ATOM 1152 CB ALA A 151 9.040 15.186 27.598 1.00 14.96 C +ATOM 1153 N LEU A 152 6.728 16.856 26.161 1.00 14.58 N +ATOM 1154 CA LEU A 152 5.671 16.907 25.146 1.00 14.93 C +ATOM 1155 C LEU A 152 5.484 18.278 24.466 1.00 14.70 C +ATOM 1156 O LEU A 152 5.424 18.343 23.233 1.00 14.26 O +ATOM 1157 CB LEU A 152 4.335 16.377 25.699 1.00 15.19 C +ATOM 1158 CG LEU A 152 3.152 16.338 24.722 1.00 15.31 C +ATOM 1159 CD1 LEU A 152 3.380 15.322 23.605 1.00 16.69 C +ATOM 1160 CD2 LEU A 152 1.867 16.035 25.466 1.00 16.34 C +ATOM 1161 N PRO A 153 5.375 19.372 25.254 1.00 14.53 N +ATOM 1162 CA PRO A 153 5.128 20.672 24.614 1.00 14.14 C +ATOM 1163 C PRO A 153 6.217 21.135 23.632 1.00 13.70 C +ATOM 1164 O PRO A 153 5.889 21.786 22.634 1.00 13.93 O +ATOM 1165 CB PRO A 153 5.010 21.640 25.801 1.00 14.49 C +ATOM 1166 CG PRO A 153 5.682 20.955 26.935 1.00 14.81 C +ATOM 1167 CD PRO A 153 5.439 19.496 26.725 1.00 14.53 C +ATOM 1168 N VAL A 154 7.479 20.796 23.896 1.00 13.10 N +ATOM 1169 CA VAL A 154 8.589 21.170 23.005 1.00 12.50 C +ATOM 1170 C VAL A 154 8.412 20.650 21.561 1.00 12.17 C +ATOM 1171 O VAL A 154 8.289 21.463 20.642 1.00 11.79 O +ATOM 1172 CB VAL A 154 9.993 20.808 23.590 1.00 12.71 C +ATOM 1173 CG1 VAL A 154 11.085 20.938 22.520 1.00 12.71 C +ATOM 1174 CG2 VAL A 154 10.324 21.694 24.790 1.00 12.92 C +ATOM 1175 N PRO A 155 8.386 19.309 21.353 1.00 11.69 N +ATOM 1176 CA PRO A 155 8.201 18.849 19.968 1.00 11.68 C +ATOM 1177 C PRO A 155 6.825 19.206 19.391 1.00 11.73 C +ATOM 1178 O PRO A 155 6.685 19.344 18.176 1.00 11.41 O +ATOM 1179 CB PRO A 155 8.383 17.326 20.064 1.00 11.41 C +ATOM 1180 CG PRO A 155 8.076 16.992 21.488 1.00 11.67 C +ATOM 1181 CD PRO A 155 8.542 18.179 22.287 1.00 11.78 C +ATOM 1182 N SER A 156 5.828 19.357 20.262 1.00 12.13 N +ATOM 1183 CA SER A 156 4.495 19.810 19.860 1.00 12.65 C +ATOM 1184 C SER A 156 4.549 21.168 19.160 1.00 12.63 C +ATOM 1185 O SER A 156 4.039 21.320 18.047 1.00 12.55 O +ATOM 1186 CB SER A 156 3.563 19.871 21.074 1.00 12.62 C +ATOM 1187 OG SER A 156 2.231 20.174 20.685 1.00 14.28 O +ATOM 1188 N MET A 157 5.176 22.152 19.805 1.00 12.92 N +ATOM 1189 CA MET A 157 5.276 23.501 19.235 1.00 13.02 C +ATOM 1190 C MET A 157 6.066 23.523 17.925 1.00 12.59 C +ATOM 1191 O MET A 157 5.682 24.214 16.970 1.00 12.30 O +ATOM 1192 CB MET A 157 5.887 24.468 20.251 1.00 13.26 C +ATOM 1193 CG MET A 157 5.990 25.914 19.762 1.00 13.67 C +ATOM 1194 SD MET A 157 6.379 27.029 21.119 1.00 14.37 S +ATOM 1195 CE MET A 157 4.787 27.136 21.925 1.00 13.93 C +ATOM 1196 N VAL A 158 7.158 22.756 17.885 1.00 11.91 N +ATOM 1197 CA VAL A 158 8.010 22.659 16.694 1.00 11.65 C +ATOM 1198 C VAL A 158 7.266 22.049 15.500 1.00 11.43 C +ATOM 1199 O VAL A 158 7.284 22.614 14.402 1.00 11.13 O +ATOM 1200 CB VAL A 158 9.311 21.861 16.995 1.00 11.75 C +ATOM 1201 CG1 VAL A 158 10.122 21.625 15.724 1.00 11.54 C +ATOM 1202 CG2 VAL A 158 10.150 22.591 18.032 1.00 11.57 C +ATOM 1203 N ILE A 159 6.601 20.913 15.711 1.00 11.44 N +ATOM 1204 CA ILE A 159 5.888 20.264 14.604 1.00 11.62 C +ATOM 1205 C ILE A 159 4.675 21.088 14.152 1.00 12.08 C +ATOM 1206 O ILE A 159 4.343 21.112 12.966 1.00 11.58 O +ATOM 1207 CB ILE A 159 5.531 18.772 14.888 1.00 11.39 C +ATOM 1208 CG1 ILE A 159 5.277 18.013 13.574 1.00 11.55 C +ATOM 1209 CG2 ILE A 159 4.338 18.640 15.843 1.00 10.93 C +ATOM 1210 CD1 ILE A 159 6.513 17.821 12.703 1.00 11.61 C +ATOM 1211 N CYS A 160 4.033 21.776 15.096 1.00 12.70 N +ATOM 1212 CA CYS A 160 2.907 22.638 14.765 1.00 13.70 C +ATOM 1213 C CYS A 160 3.309 23.788 13.842 1.00 13.68 C +ATOM 1214 O CYS A 160 2.573 24.117 12.908 1.00 13.75 O +ATOM 1215 CB CYS A 160 2.208 23.141 16.032 1.00 13.79 C +ATOM 1216 SG CYS A 160 1.199 21.859 16.781 1.00 17.33 S +ATOM 1217 N ARG A 161 4.478 24.377 14.092 1.00 13.73 N +ATOM 1218 CA ARG A 161 5.031 25.411 13.210 1.00 14.22 C +ATOM 1219 C ARG A 161 5.357 24.884 11.816 1.00 13.92 C +ATOM 1220 O ARG A 161 5.077 25.548 10.814 1.00 14.20 O +ATOM 1221 CB ARG A 161 6.284 26.052 13.812 1.00 14.50 C +ATOM 1222 CG ARG A 161 6.017 27.190 14.773 1.00 16.47 C +ATOM 1223 CD ARG A 161 5.238 28.331 14.128 1.00 18.78 C +ATOM 1224 NE ARG A 161 4.788 29.293 15.135 1.00 20.86 N +ATOM 1225 CZ ARG A 161 3.848 30.217 14.944 1.00 21.09 C +ATOM 1226 NH1 ARG A 161 3.231 30.326 13.774 1.00 21.44 N +ATOM 1227 NH2 ARG A 161 3.524 31.038 15.935 1.00 21.10 N +ATOM 1228 N LEU A 162 5.953 23.696 11.756 1.00 13.28 N +ATOM 1229 CA LEU A 162 6.281 23.063 10.478 1.00 12.70 C +ATOM 1230 C LEU A 162 5.011 22.835 9.649 1.00 12.17 C +ATOM 1231 O LEU A 162 4.994 23.080 8.436 1.00 11.87 O +ATOM 1232 CB LEU A 162 7.016 21.732 10.721 1.00 12.49 C +ATOM 1233 CG LEU A 162 7.546 20.922 9.530 1.00 12.86 C +ATOM 1234 CD1 LEU A 162 8.813 20.147 9.909 1.00 13.01 C +ATOM 1235 CD2 LEU A 162 6.489 19.968 8.956 1.00 12.85 C +ATOM 1236 N LEU A 163 3.959 22.376 10.320 1.00 11.97 N +ATOM 1237 CA LEU A 163 2.704 22.014 9.661 1.00 11.89 C +ATOM 1238 C LEU A 163 1.763 23.183 9.385 1.00 12.06 C +ATOM 1239 O LEU A 163 0.939 23.102 8.477 1.00 11.62 O +ATOM 1240 CB LEU A 163 1.961 20.949 10.474 1.00 11.95 C +ATOM 1241 CG LEU A 163 2.609 19.566 10.614 1.00 11.44 C +ATOM 1242 CD1 LEU A 163 1.788 18.722 11.574 1.00 10.54 C +ATOM 1243 CD2 LEU A 163 2.737 18.870 9.263 1.00 11.26 C +ATOM 1244 N GLY A 164 1.879 24.257 10.162 1.00 12.18 N +ATOM 1245 CA GLY A 164 0.942 25.380 10.065 1.00 12.68 C +ATOM 1246 C GLY A 164 -0.294 25.182 10.933 1.00 13.18 C +ATOM 1247 O GLY A 164 -1.342 25.794 10.695 1.00 13.02 O +ATOM 1248 N VAL A 165 -0.167 24.311 11.930 1.00 13.26 N +ATOM 1249 CA VAL A 165 -1.222 24.051 12.911 1.00 14.01 C +ATOM 1250 C VAL A 165 -1.061 25.061 14.059 1.00 14.84 C +ATOM 1251 O VAL A 165 0.029 25.173 14.632 1.00 14.48 O +ATOM 1252 CB VAL A 165 -1.150 22.581 13.432 1.00 13.82 C +ATOM 1253 CG1 VAL A 165 -2.084 22.350 14.615 1.00 14.28 C +ATOM 1254 CG2 VAL A 165 -1.472 21.590 12.305 1.00 14.17 C +ATOM 1255 N PRO A 166 -2.131 25.822 14.377 1.00 15.84 N +ATOM 1256 CA PRO A 166 -2.040 26.852 15.417 1.00 16.81 C +ATOM 1257 C PRO A 166 -1.849 26.267 16.811 1.00 17.55 C +ATOM 1258 O PRO A 166 -2.654 25.442 17.257 1.00 17.58 O +ATOM 1259 CB PRO A 166 -3.395 27.576 15.337 1.00 16.95 C +ATOM 1260 CG PRO A 166 -4.047 27.106 14.099 1.00 16.85 C +ATOM 1261 CD PRO A 166 -3.474 25.768 13.773 1.00 16.06 C +ATOM 1262 N TYR A 167 -0.798 26.704 17.499 1.00 18.64 N +ATOM 1263 CA TYR A 167 -0.511 26.183 18.833 1.00 19.68 C +ATOM 1264 C TYR A 167 -1.554 26.587 19.880 1.00 20.24 C +ATOM 1265 O TYR A 167 -1.639 25.962 20.930 1.00 20.55 O +ATOM 1266 CB TYR A 167 0.909 26.534 19.296 1.00 20.00 C +ATOM 1267 CG TYR A 167 1.362 25.689 20.468 1.00 20.29 C +ATOM 1268 CD1 TYR A 167 1.798 24.378 20.277 1.00 20.41 C +ATOM 1269 CD2 TYR A 167 1.324 26.188 21.773 1.00 21.09 C +ATOM 1270 CE1 TYR A 167 2.198 23.590 21.348 1.00 21.02 C +ATOM 1271 CE2 TYR A 167 1.729 25.403 22.855 1.00 20.61 C +ATOM 1272 CZ TYR A 167 2.163 24.109 22.632 1.00 20.95 C +ATOM 1273 OH TYR A 167 2.558 23.322 23.691 1.00 21.39 O +ATOM 1274 N ALA A 168 -2.364 27.605 19.589 1.00 20.95 N +ATOM 1275 CA ALA A 168 -3.465 27.986 20.492 1.00 21.55 C +ATOM 1276 C ALA A 168 -4.415 26.816 20.796 1.00 21.90 C +ATOM 1277 O ALA A 168 -5.051 26.779 21.854 1.00 22.07 O +ATOM 1278 CB ALA A 168 -4.243 29.175 19.927 1.00 21.73 C +ATOM 1279 N ASP A 169 -4.491 25.854 19.877 1.00 22.00 N +ATOM 1280 CA ASP A 169 -5.398 24.718 20.025 1.00 22.39 C +ATOM 1281 C ASP A 169 -4.715 23.488 20.627 1.00 22.29 C +ATOM 1282 O ASP A 169 -5.253 22.382 20.547 1.00 22.20 O +ATOM 1283 CB ASP A 169 -6.020 24.355 18.669 1.00 22.51 C +ATOM 1284 CG ASP A 169 -6.769 25.514 18.031 1.00 23.05 C +ATOM 1285 OD1 ASP A 169 -7.553 26.184 18.735 1.00 24.15 O +ATOM 1286 OD2 ASP A 169 -6.580 25.747 16.816 1.00 23.01 O +ATOM 1287 N HIS A 170 -3.545 23.688 21.237 1.00 22.51 N +ATOM 1288 CA HIS A 170 -2.683 22.577 21.670 1.00 22.64 C +ATOM 1289 C HIS A 170 -3.295 21.613 22.692 1.00 22.85 C +ATOM 1290 O HIS A 170 -3.070 20.406 22.610 1.00 22.76 O +ATOM 1291 CB HIS A 170 -1.315 23.081 22.144 1.00 22.73 C +ATOM 1292 CG HIS A 170 -1.355 23.826 23.443 1.00 22.98 C +ATOM 1293 ND1 HIS A 170 -1.082 23.223 24.652 1.00 23.52 N +ATOM 1294 CD2 HIS A 170 -1.642 25.120 23.724 1.00 23.12 C +ATOM 1295 CE1 HIS A 170 -1.194 24.115 25.621 1.00 22.91 C +ATOM 1296 NE2 HIS A 170 -1.531 25.274 25.084 1.00 23.50 N +ATOM 1297 N GLU A 171 -4.073 22.134 23.640 1.00 22.99 N +ATOM 1298 CA GLU A 171 -4.712 21.275 24.639 1.00 22.86 C +ATOM 1299 C GLU A 171 -5.640 20.254 23.982 1.00 22.52 C +ATOM 1300 O GLU A 171 -5.683 19.092 24.389 1.00 22.14 O +ATOM 1301 CB GLU A 171 -5.460 22.101 25.692 1.00 23.21 C +ATOM 1302 CG GLU A 171 -4.535 22.852 26.641 1.00 24.00 C +ATOM 1303 CD GLU A 171 -5.172 23.169 27.988 1.00 25.62 C +ATOM 1304 OE1 GLU A 171 -6.403 22.999 28.147 1.00 26.35 O +ATOM 1305 OE2 GLU A 171 -4.427 23.595 28.892 1.00 26.15 O +ATOM 1306 N PHE A 172 -6.359 20.691 22.949 1.00 22.19 N +ATOM 1307 CA PHE A 172 -7.225 19.804 22.184 1.00 21.77 C +ATOM 1308 C PHE A 172 -6.447 18.700 21.452 1.00 21.29 C +ATOM 1309 O PHE A 172 -6.672 17.513 21.709 1.00 21.00 O +ATOM 1310 CB PHE A 172 -8.101 20.591 21.196 1.00 22.00 C +ATOM 1311 CG PHE A 172 -8.766 19.723 20.167 1.00 22.44 C +ATOM 1312 CD1 PHE A 172 -9.895 18.975 20.492 1.00 22.73 C +ATOM 1313 CD2 PHE A 172 -8.245 19.627 18.880 1.00 23.02 C +ATOM 1314 CE1 PHE A 172 -10.500 18.152 19.547 1.00 23.40 C +ATOM 1315 CE2 PHE A 172 -8.842 18.806 17.934 1.00 22.68 C +ATOM 1316 CZ PHE A 172 -9.973 18.069 18.267 1.00 22.43 C +ATOM 1317 N PHE A 173 -5.544 19.083 20.548 1.00 20.77 N +ATOM 1318 CA PHE A 173 -4.875 18.075 19.713 1.00 20.37 C +ATOM 1319 C PHE A 173 -3.805 17.244 20.431 1.00 20.17 C +ATOM 1320 O PHE A 173 -3.549 16.107 20.037 1.00 19.87 O +ATOM 1321 CB PHE A 173 -4.388 18.631 18.359 1.00 20.32 C +ATOM 1322 CG PHE A 173 -3.395 19.756 18.458 1.00 20.16 C +ATOM 1323 CD1 PHE A 173 -2.093 19.528 18.897 1.00 20.39 C +ATOM 1324 CD2 PHE A 173 -3.748 21.035 18.046 1.00 20.33 C +ATOM 1325 CE1 PHE A 173 -1.173 20.568 18.967 1.00 20.81 C +ATOM 1326 CE2 PHE A 173 -2.837 22.084 18.108 1.00 20.68 C +ATOM 1327 CZ PHE A 173 -1.546 21.851 18.567 1.00 21.09 C +ATOM 1328 N GLN A 174 -3.198 17.793 21.484 1.00 19.95 N +ATOM 1329 CA GLN A 174 -2.283 17.003 22.317 1.00 20.08 C +ATOM 1330 C GLN A 174 -3.043 15.887 23.037 1.00 19.89 C +ATOM 1331 O GLN A 174 -2.581 14.745 23.087 1.00 19.65 O +ATOM 1332 CB GLN A 174 -1.547 17.877 23.328 1.00 20.16 C +ATOM 1333 CG GLN A 174 -0.351 18.643 22.772 1.00 20.29 C +ATOM 1334 CD GLN A 174 0.156 19.708 23.731 1.00 20.63 C +ATOM 1335 OE1 GLN A 174 -0.295 19.798 24.877 1.00 21.29 O +ATOM 1336 NE2 GLN A 174 1.097 20.525 23.266 1.00 20.66 N +ATOM 1337 N ASP A 175 -4.217 16.224 23.576 1.00 19.88 N +ATOM 1338 CA ASP A 175 -5.104 15.240 24.199 1.00 20.21 C +ATOM 1339 C ASP A 175 -5.555 14.178 23.200 1.00 20.01 C +ATOM 1340 O ASP A 175 -5.573 12.991 23.520 1.00 19.86 O +ATOM 1341 CB ASP A 175 -6.331 15.924 24.819 1.00 20.61 C +ATOM 1342 CG ASP A 175 -7.310 14.934 25.418 1.00 21.57 C +ATOM 1343 OD1 ASP A 175 -6.988 14.315 26.453 1.00 23.57 O +ATOM 1344 OD2 ASP A 175 -8.411 14.778 24.857 1.00 24.04 O +ATOM 1345 N ALA A 176 -5.914 14.614 21.993 1.00 19.81 N +ATOM 1346 CA ALA A 176 -6.403 13.708 20.959 1.00 19.81 C +ATOM 1347 C ALA A 176 -5.294 12.782 20.453 1.00 19.85 C +ATOM 1348 O ALA A 176 -5.545 11.618 20.151 1.00 19.37 O +ATOM 1349 CB ALA A 176 -7.020 14.495 19.813 1.00 19.82 C +ATOM 1350 N SER A 177 -4.073 13.313 20.376 1.00 20.12 N +ATOM 1351 CA SER A 177 -2.896 12.541 19.974 1.00 20.73 C +ATOM 1352 C SER A 177 -2.633 11.406 20.967 1.00 21.31 C +ATOM 1353 O SER A 177 -2.496 10.245 20.568 1.00 21.12 O +ATOM 1354 CB SER A 177 -1.673 13.460 19.863 1.00 20.82 C +ATOM 1355 OG SER A 177 -0.525 12.757 19.424 1.00 20.86 O +ATOM 1356 N LYS A 178 -2.599 11.748 22.254 1.00 21.98 N +ATOM 1357 CA LYS A 178 -2.416 10.766 23.323 1.00 23.16 C +ATOM 1358 C LYS A 178 -3.528 9.713 23.323 1.00 23.30 C +ATOM 1359 O LYS A 178 -3.250 8.519 23.430 1.00 23.18 O +ATOM 1360 CB LYS A 178 -2.327 11.456 24.690 1.00 23.05 C +ATOM 1361 CG LYS A 178 -1.955 10.513 25.831 1.00 24.01 C +ATOM 1362 CD LYS A 178 -1.943 11.223 27.174 1.00 24.35 C +ATOM 1363 CE LYS A 178 -1.632 10.259 28.312 1.00 27.21 C +ATOM 1364 NZ LYS A 178 -2.653 9.165 28.438 1.00 28.61 N +ATOM 1365 N ARG A 179 -4.776 10.162 23.192 1.00 23.82 N +ATOM 1366 CA ARG A 179 -5.930 9.261 23.121 1.00 24.42 C +ATOM 1367 C ARG A 179 -5.836 8.295 21.937 1.00 24.81 C +ATOM 1368 O ARG A 179 -6.190 7.125 22.060 1.00 24.71 O +ATOM 1369 CB ARG A 179 -7.243 10.054 23.048 1.00 24.46 C +ATOM 1370 CG ARG A 179 -7.668 10.704 24.361 1.00 24.46 C +ATOM 1371 CD ARG A 179 -9.106 11.222 24.311 1.00 24.57 C +ATOM 1372 NE ARG A 179 -9.266 12.418 23.478 1.00 25.07 N +ATOM 1373 CZ ARG A 179 -10.033 12.494 22.392 1.00 24.49 C +ATOM 1374 NH1 ARG A 179 -10.733 11.447 21.979 1.00 25.22 N +ATOM 1375 NH2 ARG A 179 -10.106 13.632 21.718 1.00 25.33 N +ATOM 1376 N LEU A 180 -5.360 8.786 20.794 1.00 25.29 N +ATOM 1377 CA LEU A 180 -5.244 7.955 19.598 1.00 25.89 C +ATOM 1378 C LEU A 180 -4.145 6.894 19.732 1.00 26.33 C +ATOM 1379 O LEU A 180 -4.406 5.702 19.564 1.00 26.51 O +ATOM 1380 CB LEU A 180 -5.017 8.822 18.350 1.00 25.92 C +ATOM 1381 CG LEU A 180 -5.087 8.135 16.981 1.00 26.05 C +ATOM 1382 CD1 LEU A 180 -6.465 7.548 16.718 1.00 26.98 C +ATOM 1383 CD2 LEU A 180 -4.724 9.101 15.879 1.00 26.03 C +ATOM 1384 N VAL A 181 -2.931 7.338 20.045 1.00 26.69 N +ATOM 1385 CA VAL A 181 -1.757 6.454 20.109 1.00 27.27 C +ATOM 1386 C VAL A 181 -1.847 5.454 21.265 1.00 27.79 C +ATOM 1387 O VAL A 181 -1.428 4.297 21.130 1.00 27.63 O +ATOM 1388 CB VAL A 181 -0.443 7.280 20.189 1.00 27.23 C +ATOM 1389 CG1 VAL A 181 0.773 6.392 20.422 1.00 27.24 C +ATOM 1390 CG2 VAL A 181 -0.258 8.087 18.919 1.00 27.01 C +ATOM 1391 N GLN A 182 -2.412 5.897 22.385 1.00 28.47 N +ATOM 1392 CA GLN A 182 -2.479 5.075 23.596 1.00 29.41 C +ATOM 1393 C GLN A 182 -3.850 4.431 23.824 1.00 29.91 C +ATOM 1394 O GLN A 182 -4.110 3.874 24.896 1.00 30.23 O +ATOM 1395 CB GLN A 182 -2.066 5.896 24.817 1.00 29.43 C +ATOM 1396 CG GLN A 182 -0.680 6.518 24.708 1.00 29.95 C +ATOM 1397 CD GLN A 182 -0.159 7.030 26.034 1.00 30.60 C +ATOM 1398 OE1 GLN A 182 -0.425 6.447 27.088 1.00 31.03 O +ATOM 1399 NE2 GLN A 182 0.595 8.125 25.989 1.00 30.38 N +ATOM 1400 N SER A 183 -4.715 4.501 22.812 1.00 30.42 N +ATOM 1401 CA SER A 183 -6.044 3.890 22.868 1.00 30.96 C +ATOM 1402 C SER A 183 -5.964 2.392 23.114 1.00 31.18 C +ATOM 1403 O SER A 183 -5.078 1.713 22.593 1.00 31.15 O +ATOM 1404 CB SER A 183 -6.811 4.151 21.574 1.00 30.96 C +ATOM 1405 OG SER A 183 -6.041 3.771 20.446 1.00 31.76 O +ATOM 1406 N THR A 184 -6.903 1.887 23.906 1.00 31.59 N +ATOM 1407 CA THR A 184 -6.907 0.482 24.308 1.00 31.88 C +ATOM 1408 C THR A 184 -7.928 -0.346 23.520 1.00 31.80 C +ATOM 1409 O THR A 184 -7.829 -1.574 23.455 1.00 31.99 O +ATOM 1410 CB THR A 184 -7.142 0.344 25.825 1.00 32.02 C +ATOM 1411 OG1 THR A 184 -8.248 1.170 26.213 1.00 32.46 O +ATOM 1412 CG2 THR A 184 -5.900 0.803 26.594 1.00 32.51 C +ATOM 1413 N ASP A 185 -8.892 0.337 22.909 1.00 31.40 N +ATOM 1414 CA ASP A 185 -9.917 -0.313 22.097 1.00 31.02 C +ATOM 1415 C ASP A 185 -10.088 0.409 20.764 1.00 30.66 C +ATOM 1416 O ASP A 185 -9.578 1.518 20.583 1.00 30.73 O +ATOM 1417 CB ASP A 185 -11.249 -0.353 22.852 1.00 31.11 C +ATOM 1418 CG ASP A 185 -11.665 1.009 23.372 1.00 31.42 C +ATOM 1419 OD1 ASP A 185 -11.012 1.515 24.309 1.00 32.59 O +ATOM 1420 OD2 ASP A 185 -12.646 1.572 22.848 1.00 31.80 O +ATOM 1421 N ALA A 186 -10.808 -0.222 19.838 1.00 30.17 N +ATOM 1422 CA ALA A 186 -11.056 0.354 18.518 1.00 29.60 C +ATOM 1423 C ALA A 186 -11.936 1.598 18.588 1.00 29.31 C +ATOM 1424 O ALA A 186 -11.671 2.587 17.904 1.00 29.31 O +ATOM 1425 CB ALA A 186 -11.667 -0.680 17.585 1.00 29.68 C +ATOM 1426 N GLN A 187 -12.973 1.546 19.423 1.00 28.78 N +ATOM 1427 CA GLN A 187 -13.931 2.647 19.543 1.00 28.50 C +ATOM 1428 C GLN A 187 -13.285 3.929 20.081 1.00 27.49 C +ATOM 1429 O GLN A 187 -13.546 5.020 19.573 1.00 27.29 O +ATOM 1430 CB GLN A 187 -15.142 2.226 20.388 1.00 28.54 C +ATOM 1431 CG GLN A 187 -16.088 1.257 19.656 1.00 29.69 C +ATOM 1432 CD GLN A 187 -17.069 0.528 20.577 1.00 29.95 C +ATOM 1433 OE1 GLN A 187 -18.262 0.429 20.272 1.00 32.23 O +ATOM 1434 NE2 GLN A 187 -16.570 0.003 21.696 1.00 31.24 N +ATOM 1435 N SER A 188 -12.427 3.781 21.088 1.00 26.53 N +ATOM 1436 CA SER A 188 -11.697 4.905 21.669 1.00 25.89 C +ATOM 1437 C SER A 188 -10.740 5.533 20.648 1.00 25.14 C +ATOM 1438 O SER A 188 -10.592 6.759 20.597 1.00 25.11 O +ATOM 1439 CB SER A 188 -10.916 4.447 22.902 1.00 26.01 C +ATOM 1440 OG SER A 188 -10.962 5.420 23.931 1.00 27.21 O +ATOM 1441 N ALA A 189 -10.104 4.685 19.842 1.00 24.20 N +ATOM 1442 CA ALA A 189 -9.184 5.132 18.792 1.00 23.55 C +ATOM 1443 C ALA A 189 -9.916 5.886 17.687 1.00 22.96 C +ATOM 1444 O ALA A 189 -9.495 6.970 17.276 1.00 22.82 O +ATOM 1445 CB ALA A 189 -8.427 3.945 18.215 1.00 23.54 C +ATOM 1446 N LEU A 190 -11.019 5.311 17.217 1.00 22.25 N +ATOM 1447 CA LEU A 190 -11.828 5.934 16.172 1.00 21.78 C +ATOM 1448 C LEU A 190 -12.348 7.311 16.589 1.00 21.42 C +ATOM 1449 O LEU A 190 -12.411 8.226 15.769 1.00 21.45 O +ATOM 1450 CB LEU A 190 -12.981 5.015 15.760 1.00 21.81 C +ATOM 1451 CG LEU A 190 -12.614 3.777 14.934 1.00 22.12 C +ATOM 1452 CD1 LEU A 190 -13.716 2.727 15.009 1.00 23.30 C +ATOM 1453 CD2 LEU A 190 -12.307 4.139 13.484 1.00 22.77 C +ATOM 1454 N THR A 191 -12.704 7.452 17.866 1.00 21.08 N +ATOM 1455 CA THR A 191 -13.194 8.722 18.403 1.00 20.84 C +ATOM 1456 C THR A 191 -12.099 9.792 18.372 1.00 20.57 C +ATOM 1457 O THR A 191 -12.329 10.907 17.901 1.00 20.15 O +ATOM 1458 CB THR A 191 -13.763 8.553 19.829 1.00 21.03 C +ATOM 1459 OG1 THR A 191 -14.888 7.667 19.784 1.00 20.99 O +ATOM 1460 CG2 THR A 191 -14.207 9.896 20.413 1.00 21.30 C +ATOM 1461 N ALA A 192 -10.910 9.434 18.850 1.00 20.21 N +ATOM 1462 CA ALA A 192 -9.757 10.332 18.823 1.00 20.10 C +ATOM 1463 C ALA A 192 -9.385 10.712 17.389 1.00 20.03 C +ATOM 1464 O ALA A 192 -9.040 11.860 17.121 1.00 19.95 O +ATOM 1465 CB ALA A 192 -8.576 9.700 19.533 1.00 20.23 C +ATOM 1466 N ARG A 193 -9.471 9.747 16.475 1.00 20.16 N +ATOM 1467 CA ARG A 193 -9.215 10.000 15.056 1.00 20.36 C +ATOM 1468 C ARG A 193 -10.242 10.956 14.456 1.00 20.21 C +ATOM 1469 O ARG A 193 -9.878 11.902 13.760 1.00 19.89 O +ATOM 1470 CB ARG A 193 -9.199 8.702 14.248 1.00 20.63 C +ATOM 1471 CG ARG A 193 -8.330 8.818 13.011 1.00 22.37 C +ATOM 1472 CD ARG A 193 -9.029 8.397 11.735 1.00 24.31 C +ATOM 1473 NE ARG A 193 -8.228 8.787 10.572 1.00 26.01 N +ATOM 1474 CZ ARG A 193 -8.542 9.758 9.717 1.00 26.37 C +ATOM 1475 NH1 ARG A 193 -9.674 10.439 9.852 1.00 27.78 N +ATOM 1476 NH2 ARG A 193 -7.732 10.029 8.704 1.00 25.91 N +ATOM 1477 N ASN A 194 -11.523 10.694 14.719 1.00 20.04 N +ATOM 1478 CA ASN A 194 -12.602 11.563 14.250 1.00 20.03 C +ATOM 1479 C ASN A 194 -12.465 12.990 14.790 1.00 19.48 C +ATOM 1480 O ASN A 194 -12.744 13.953 14.074 1.00 19.37 O +ATOM 1481 CB ASN A 194 -13.979 10.986 14.615 1.00 20.36 C +ATOM 1482 CG ASN A 194 -14.313 9.697 13.863 1.00 21.86 C +ATOM 1483 OD1 ASN A 194 -15.259 8.991 14.228 1.00 24.06 O +ATOM 1484 ND2 ASN A 194 -13.552 9.387 12.813 1.00 21.59 N +ATOM 1485 N ASP A 195 -12.028 13.117 16.045 1.00 19.03 N +ATOM 1486 CA ASP A 195 -11.792 14.427 16.669 1.00 18.69 C +ATOM 1487 C ASP A 195 -10.707 15.209 15.931 1.00 18.43 C +ATOM 1488 O ASP A 195 -10.910 16.367 15.562 1.00 18.44 O +ATOM 1489 CB ASP A 195 -11.412 14.274 18.151 1.00 18.81 C +ATOM 1490 CG ASP A 195 -12.585 13.834 19.021 1.00 19.65 C +ATOM 1491 OD1 ASP A 195 -13.731 13.819 18.531 1.00 20.11 O +ATOM 1492 OD2 ASP A 195 -12.353 13.492 20.199 1.00 20.34 O +ATOM 1493 N LEU A 196 -9.561 14.563 15.713 1.00 17.99 N +ATOM 1494 CA LEU A 196 -8.454 15.164 14.970 1.00 17.83 C +ATOM 1495 C LEU A 196 -8.820 15.480 13.529 1.00 17.42 C +ATOM 1496 O LEU A 196 -8.469 16.543 13.022 1.00 17.19 O +ATOM 1497 CB LEU A 196 -7.219 14.257 14.998 1.00 18.06 C +ATOM 1498 CG LEU A 196 -6.323 14.339 16.236 1.00 19.16 C +ATOM 1499 CD1 LEU A 196 -5.288 13.225 16.207 1.00 20.22 C +ATOM 1500 CD2 LEU A 196 -5.637 15.696 16.346 1.00 20.47 C +ATOM 1501 N ALA A 197 -9.525 14.553 12.882 1.00 17.04 N +ATOM 1502 CA ALA A 197 -9.933 14.711 11.490 1.00 17.02 C +ATOM 1503 C ALA A 197 -10.830 15.930 11.284 1.00 16.99 C +ATOM 1504 O ALA A 197 -10.613 16.710 10.356 1.00 16.91 O +ATOM 1505 CB ALA A 197 -10.614 13.450 10.985 1.00 16.71 C +ATOM 1506 N GLY A 198 -11.830 16.092 12.151 1.00 17.01 N +ATOM 1507 CA GLY A 198 -12.744 17.232 12.067 1.00 16.86 C +ATOM 1508 C GLY A 198 -12.014 18.555 12.218 1.00 16.80 C +ATOM 1509 O GLY A 198 -12.307 19.524 11.512 1.00 16.96 O +ATOM 1510 N TYR A 199 -11.053 18.583 13.138 1.00 16.94 N +ATOM 1511 CA TYR A 199 -10.236 19.766 13.393 1.00 16.96 C +ATOM 1512 C TYR A 199 -9.362 20.107 12.184 1.00 16.84 C +ATOM 1513 O TYR A 199 -9.338 21.253 11.728 1.00 16.90 O +ATOM 1514 CB TYR A 199 -9.372 19.545 14.641 1.00 17.38 C +ATOM 1515 CG TYR A 199 -8.335 20.621 14.877 1.00 17.96 C +ATOM 1516 CD1 TYR A 199 -8.685 21.839 15.462 1.00 18.38 C +ATOM 1517 CD2 TYR A 199 -7.003 20.422 14.509 1.00 18.64 C +ATOM 1518 CE1 TYR A 199 -7.733 22.837 15.671 1.00 17.71 C +ATOM 1519 CE2 TYR A 199 -6.047 21.405 14.713 1.00 18.70 C +ATOM 1520 CZ TYR A 199 -6.418 22.608 15.293 1.00 18.50 C +ATOM 1521 OH TYR A 199 -5.468 23.573 15.494 1.00 19.00 O +ATOM 1522 N LEU A 200 -8.651 19.105 11.670 1.00 16.54 N +ATOM 1523 CA LEU A 200 -7.786 19.294 10.511 1.00 16.39 C +ATOM 1524 C LEU A 200 -8.600 19.673 9.274 1.00 16.37 C +ATOM 1525 O LEU A 200 -8.170 20.503 8.482 1.00 15.82 O +ATOM 1526 CB LEU A 200 -6.912 18.053 10.266 1.00 16.21 C +ATOM 1527 CG LEU A 200 -5.848 17.775 11.340 1.00 16.00 C +ATOM 1528 CD1 LEU A 200 -5.245 16.375 11.203 1.00 15.71 C +ATOM 1529 CD2 LEU A 200 -4.751 18.833 11.330 1.00 15.70 C +ATOM 1530 N ASP A 201 -9.786 19.080 9.138 1.00 16.92 N +ATOM 1531 CA ASP A 201 -10.721 19.427 8.059 1.00 17.60 C +ATOM 1532 C ASP A 201 -11.070 20.921 8.074 1.00 17.42 C +ATOM 1533 O ASP A 201 -11.067 21.577 7.027 1.00 17.72 O +ATOM 1534 CB ASP A 201 -11.996 18.577 8.157 1.00 17.99 C +ATOM 1535 CG ASP A 201 -12.923 18.764 6.964 1.00 19.94 C +ATOM 1536 OD1 ASP A 201 -12.498 18.506 5.818 1.00 21.83 O +ATOM 1537 OD2 ASP A 201 -14.086 19.166 7.179 1.00 22.54 O +ATOM 1538 N GLY A 202 -11.359 21.446 9.265 1.00 17.28 N +ATOM 1539 CA GLY A 202 -11.669 22.865 9.452 1.00 17.09 C +ATOM 1540 C GLY A 202 -10.510 23.771 9.077 1.00 16.93 C +ATOM 1541 O GLY A 202 -10.705 24.836 8.482 1.00 16.50 O +ATOM 1542 N LEU A 203 -9.300 23.338 9.425 1.00 16.72 N +ATOM 1543 CA LEU A 203 -8.083 24.077 9.100 1.00 16.69 C +ATOM 1544 C LEU A 203 -7.879 24.171 7.589 1.00 16.23 C +ATOM 1545 O LEU A 203 -7.506 25.229 7.077 1.00 15.93 O +ATOM 1546 CB LEU A 203 -6.868 23.438 9.783 1.00 16.83 C +ATOM 1547 CG LEU A 203 -5.573 24.255 9.844 1.00 17.75 C +ATOM 1548 CD1 LEU A 203 -5.748 25.536 10.673 1.00 19.10 C +ATOM 1549 CD2 LEU A 203 -4.447 23.406 10.406 1.00 17.42 C +ATOM 1550 N ILE A 204 -8.151 23.073 6.884 1.00 16.06 N +ATOM 1551 CA ILE A 204 -8.063 23.035 5.419 1.00 16.17 C +ATOM 1552 C ILE A 204 -8.973 24.080 4.761 1.00 16.40 C +ATOM 1553 O ILE A 204 -8.540 24.812 3.870 1.00 16.22 O +ATOM 1554 CB ILE A 204 -8.358 21.611 4.862 1.00 15.91 C +ATOM 1555 CG1 ILE A 204 -7.201 20.659 5.200 1.00 15.99 C +ATOM 1556 CG2 ILE A 204 -8.581 21.646 3.355 1.00 15.83 C +ATOM 1557 CD1 ILE A 204 -7.556 19.189 5.106 1.00 14.80 C +ATOM 1558 N THR A 205 -10.227 24.142 5.204 1.00 17.15 N +ATOM 1559 CA THR A 205 -11.201 25.106 4.671 1.00 17.76 C +ATOM 1560 C THR A 205 -10.738 26.543 4.920 1.00 17.90 C +ATOM 1561 O THR A 205 -10.872 27.411 4.056 1.00 17.69 O +ATOM 1562 CB THR A 205 -12.598 24.885 5.293 1.00 17.98 C +ATOM 1563 OG1 THR A 205 -13.004 23.527 5.079 1.00 18.86 O +ATOM 1564 CG2 THR A 205 -13.632 25.823 4.667 1.00 18.68 C +ATOM 1565 N GLN A 206 -10.190 26.776 6.110 1.00 18.33 N +ATOM 1566 CA GLN A 206 -9.615 28.069 6.476 1.00 19.19 C +ATOM 1567 C GLN A 206 -8.485 28.465 5.523 1.00 18.78 C +ATOM 1568 O GLN A 206 -8.403 29.622 5.090 1.00 18.54 O +ATOM 1569 CB GLN A 206 -9.114 28.013 7.921 1.00 19.16 C +ATOM 1570 CG GLN A 206 -8.608 29.328 8.485 1.00 20.64 C +ATOM 1571 CD GLN A 206 -8.131 29.186 9.919 1.00 21.06 C +ATOM 1572 OE1 GLN A 206 -8.888 28.772 10.801 1.00 24.10 O +ATOM 1573 NE2 GLN A 206 -6.868 29.527 10.159 1.00 23.41 N +ATOM 1574 N PHE A 207 -7.627 27.496 5.200 1.00 18.56 N +ATOM 1575 CA PHE A 207 -6.502 27.702 4.284 1.00 18.95 C +ATOM 1576 C PHE A 207 -6.951 27.971 2.850 1.00 18.86 C +ATOM 1577 O PHE A 207 -6.282 28.696 2.108 1.00 18.95 O +ATOM 1578 CB PHE A 207 -5.569 26.486 4.286 1.00 18.92 C +ATOM 1579 CG PHE A 207 -4.553 26.484 5.402 1.00 19.75 C +ATOM 1580 CD1 PHE A 207 -3.762 27.601 5.656 1.00 20.92 C +ATOM 1581 CD2 PHE A 207 -4.353 25.342 6.165 1.00 19.53 C +ATOM 1582 CE1 PHE A 207 -2.807 27.584 6.680 1.00 21.41 C +ATOM 1583 CE2 PHE A 207 -3.405 25.319 7.186 1.00 20.38 C +ATOM 1584 CZ PHE A 207 -2.632 26.439 7.441 1.00 20.25 C +ATOM 1585 N GLN A 208 -8.071 27.370 2.457 1.00 19.03 N +ATOM 1586 CA GLN A 208 -8.628 27.586 1.118 1.00 19.26 C +ATOM 1587 C GLN A 208 -9.123 29.025 0.950 1.00 19.58 C +ATOM 1588 O GLN A 208 -9.006 29.608 -0.134 1.00 19.59 O +ATOM 1589 CB GLN A 208 -9.742 26.574 0.820 1.00 19.35 C +ATOM 1590 CG GLN A 208 -9.223 25.151 0.613 1.00 19.26 C +ATOM 1591 CD GLN A 208 -10.314 24.129 0.336 1.00 19.39 C +ATOM 1592 OE1 GLN A 208 -11.387 24.157 0.943 1.00 19.87 O +ATOM 1593 NE2 GLN A 208 -10.031 23.205 -0.576 1.00 19.05 N +ATOM 1594 N THR A 209 -9.653 29.589 2.034 1.00 19.70 N +ATOM 1595 CA THR A 209 -10.125 30.974 2.066 1.00 20.13 C +ATOM 1596 C THR A 209 -8.959 31.957 2.182 1.00 20.29 C +ATOM 1597 O THR A 209 -8.855 32.921 1.409 1.00 20.23 O +ATOM 1598 CB THR A 209 -11.092 31.192 3.255 1.00 20.09 C +ATOM 1599 OG1 THR A 209 -12.222 30.326 3.113 1.00 20.59 O +ATOM 1600 CG2 THR A 209 -11.570 32.648 3.318 1.00 20.58 C +ATOM 1601 N GLU A 210 -8.091 31.708 3.159 1.00 20.37 N +ATOM 1602 CA GLU A 210 -6.930 32.552 3.403 1.00 20.90 C +ATOM 1603 C GLU A 210 -5.689 31.681 3.514 1.00 20.28 C +ATOM 1604 O GLU A 210 -5.505 31.009 4.530 1.00 20.07 O +ATOM 1605 CB GLU A 210 -7.113 33.368 4.687 1.00 21.31 C +ATOM 1606 CG GLU A 210 -5.981 34.367 4.964 1.00 24.42 C +ATOM 1607 CD GLU A 210 -5.859 35.440 3.888 1.00 28.16 C +ATOM 1608 OE1 GLU A 210 -6.857 36.154 3.629 1.00 29.88 O +ATOM 1609 OE2 GLU A 210 -4.759 35.573 3.304 1.00 30.08 O +ATOM 1610 N PRO A 211 -4.845 31.677 2.465 1.00 20.00 N +ATOM 1611 CA PRO A 211 -3.626 30.873 2.485 1.00 19.78 C +ATOM 1612 C PRO A 211 -2.772 31.146 3.715 1.00 19.57 C +ATOM 1613 O PRO A 211 -2.784 32.256 4.257 1.00 19.48 O +ATOM 1614 CB PRO A 211 -2.883 31.284 1.202 1.00 19.82 C +ATOM 1615 CG PRO A 211 -3.648 32.410 0.608 1.00 20.34 C +ATOM 1616 CD PRO A 211 -5.021 32.394 1.190 1.00 20.19 C +ATOM 1617 N GLY A 212 -2.055 30.123 4.161 1.00 19.30 N +ATOM 1618 CA GLY A 212 -1.193 30.256 5.327 1.00 18.87 C +ATOM 1619 C GLY A 212 0.120 29.524 5.166 1.00 18.31 C +ATOM 1620 O GLY A 212 0.307 28.758 4.220 1.00 17.82 O +ATOM 1621 N ALA A 213 1.030 29.777 6.106 1.00 18.14 N +ATOM 1622 CA ALA A 213 2.335 29.138 6.130 1.00 17.53 C +ATOM 1623 C ALA A 213 2.202 27.711 6.643 1.00 17.10 C +ATOM 1624 O ALA A 213 1.160 27.330 7.184 1.00 17.17 O +ATOM 1625 CB ALA A 213 3.297 29.934 7.010 1.00 17.87 C +ATOM 1626 N GLY A 214 3.261 26.928 6.455 1.00 16.27 N +ATOM 1627 CA GLY A 214 3.314 25.558 6.943 1.00 15.23 C +ATOM 1628 C GLY A 214 3.011 24.553 5.855 1.00 14.65 C +ATOM 1629 O GLY A 214 2.520 24.915 4.775 1.00 14.63 O +ATOM 1630 N LEU A 215 3.296 23.287 6.144 1.00 13.51 N +ATOM 1631 CA LEU A 215 3.080 22.215 5.186 1.00 12.76 C +ATOM 1632 C LEU A 215 1.613 22.085 4.800 1.00 12.41 C +ATOM 1633 O LEU A 215 1.308 21.952 3.619 1.00 11.93 O +ATOM 1634 CB LEU A 215 3.620 20.880 5.710 1.00 12.75 C +ATOM 1635 CG LEU A 215 3.509 19.659 4.790 1.00 12.69 C +ATOM 1636 CD1 LEU A 215 4.141 19.902 3.415 1.00 12.74 C +ATOM 1637 CD2 LEU A 215 4.152 18.460 5.469 1.00 12.76 C +ATOM 1638 N VAL A 216 0.716 22.117 5.787 1.00 12.25 N +ATOM 1639 CA VAL A 216 -0.726 21.999 5.506 1.00 12.41 C +ATOM 1640 C VAL A 216 -1.179 23.131 4.574 1.00 12.40 C +ATOM 1641 O VAL A 216 -1.883 22.880 3.590 1.00 12.38 O +ATOM 1642 CB VAL A 216 -1.589 21.921 6.803 1.00 12.24 C +ATOM 1643 CG1 VAL A 216 -3.073 21.889 6.466 1.00 12.44 C +ATOM 1644 CG2 VAL A 216 -1.223 20.672 7.619 1.00 12.26 C +ATOM 1645 N GLY A 217 -0.743 24.357 4.873 1.00 12.58 N +ATOM 1646 CA GLY A 217 -0.983 25.527 4.011 1.00 12.70 C +ATOM 1647 C GLY A 217 -0.552 25.307 2.568 1.00 12.97 C +ATOM 1648 O GLY A 217 -1.319 25.579 1.629 1.00 13.15 O +ATOM 1649 N ALA A 218 0.668 24.798 2.396 1.00 12.79 N +ATOM 1650 CA ALA A 218 1.241 24.517 1.076 1.00 12.50 C +ATOM 1651 C ALA A 218 0.485 23.421 0.317 1.00 12.24 C +ATOM 1652 O ALA A 218 0.217 23.566 -0.873 1.00 12.17 O +ATOM 1653 CB ALA A 218 2.710 24.147 1.203 1.00 12.80 C +ATOM 1654 N LEU A 219 0.157 22.331 1.009 1.00 11.75 N +ATOM 1655 CA LEU A 219 -0.588 21.222 0.408 1.00 11.53 C +ATOM 1656 C LEU A 219 -1.985 21.636 -0.052 1.00 11.52 C +ATOM 1657 O LEU A 219 -2.473 21.155 -1.076 1.00 11.68 O +ATOM 1658 CB LEU A 219 -0.676 20.038 1.376 1.00 11.50 C +ATOM 1659 CG LEU A 219 0.617 19.236 1.577 1.00 11.83 C +ATOM 1660 CD1 LEU A 219 0.504 18.287 2.764 1.00 12.21 C +ATOM 1661 CD2 LEU A 219 1.011 18.478 0.300 1.00 12.88 C +ATOM 1662 N VAL A 220 -2.620 22.520 0.712 1.00 11.27 N +ATOM 1663 CA VAL A 220 -3.947 23.043 0.352 1.00 11.25 C +ATOM 1664 C VAL A 220 -3.885 23.904 -0.912 1.00 11.60 C +ATOM 1665 O VAL A 220 -4.681 23.724 -1.845 1.00 11.21 O +ATOM 1666 CB VAL A 220 -4.581 23.834 1.520 1.00 11.23 C +ATOM 1667 CG1 VAL A 220 -5.844 24.593 1.056 1.00 10.90 C +ATOM 1668 CG2 VAL A 220 -4.932 22.896 2.661 1.00 10.32 C +ATOM 1669 N ALA A 221 -2.922 24.824 -0.940 1.00 11.99 N +ATOM 1670 CA ALA A 221 -2.794 25.780 -2.034 1.00 12.44 C +ATOM 1671 C ALA A 221 -2.301 25.124 -3.319 1.00 12.72 C +ATOM 1672 O ALA A 221 -2.597 25.599 -4.420 1.00 12.97 O +ATOM 1673 CB ALA A 221 -1.868 26.920 -1.626 1.00 12.29 C +ATOM 1674 N ASP A 222 -1.551 24.035 -3.180 1.00 13.07 N +ATOM 1675 CA ASP A 222 -0.922 23.395 -4.334 1.00 13.52 C +ATOM 1676 C ASP A 222 -1.588 22.063 -4.711 1.00 13.14 C +ATOM 1677 O ASP A 222 -2.482 22.034 -5.557 1.00 13.13 O +ATOM 1678 CB ASP A 222 0.587 23.241 -4.091 1.00 14.04 C +ATOM 1679 CG ASP A 222 1.369 22.897 -5.352 1.00 15.42 C +ATOM 1680 OD1 ASP A 222 0.761 22.670 -6.417 1.00 16.17 O +ATOM 1681 OD2 ASP A 222 2.618 22.842 -5.265 1.00 17.15 O +ATOM 1682 N GLN A 223 -1.155 20.970 -4.082 1.00 12.75 N +ATOM 1683 CA GLN A 223 -1.590 19.625 -4.465 1.00 12.51 C +ATOM 1684 C GLN A 223 -3.102 19.436 -4.398 1.00 12.23 C +ATOM 1685 O GLN A 223 -3.689 18.827 -5.293 1.00 12.41 O +ATOM 1686 CB GLN A 223 -0.879 18.555 -3.626 1.00 12.61 C +ATOM 1687 CG GLN A 223 0.566 18.282 -4.052 1.00 13.28 C +ATOM 1688 CD GLN A 223 1.582 19.228 -3.424 1.00 14.38 C +ATOM 1689 OE1 GLN A 223 1.230 20.194 -2.742 1.00 14.04 O +ATOM 1690 NE2 GLN A 223 2.857 18.947 -3.655 1.00 15.20 N +ATOM 1691 N LEU A 224 -3.729 19.959 -3.346 1.00 11.86 N +ATOM 1692 CA LEU A 224 -5.179 19.838 -3.183 1.00 11.73 C +ATOM 1693 C LEU A 224 -5.939 20.625 -4.259 1.00 11.88 C +ATOM 1694 O LEU A 224 -6.921 20.128 -4.820 1.00 11.61 O +ATOM 1695 CB LEU A 224 -5.611 20.283 -1.779 1.00 11.57 C +ATOM 1696 CG LEU A 224 -7.078 20.038 -1.407 1.00 11.42 C +ATOM 1697 CD1 LEU A 224 -7.364 18.542 -1.287 1.00 12.03 C +ATOM 1698 CD2 LEU A 224 -7.421 20.757 -0.112 1.00 11.47 C +ATOM 1699 N ALA A 225 -5.463 21.836 -4.554 1.00 12.16 N +ATOM 1700 CA ALA A 225 -6.055 22.679 -5.604 1.00 12.46 C +ATOM 1701 C ALA A 225 -5.922 22.071 -7.003 1.00 12.59 C +ATOM 1702 O ALA A 225 -6.698 22.401 -7.903 1.00 12.77 O +ATOM 1703 CB ALA A 225 -5.458 24.076 -5.571 1.00 12.36 C +ATOM 1704 N ASN A 226 -4.948 21.179 -7.174 1.00 12.54 N +ATOM 1705 CA ASN A 226 -4.763 20.445 -8.424 1.00 13.01 C +ATOM 1706 C ASN A 226 -5.437 19.072 -8.443 1.00 13.27 C +ATOM 1707 O ASN A 226 -5.406 18.374 -9.459 1.00 13.80 O +ATOM 1708 CB ASN A 226 -3.273 20.323 -8.754 1.00 12.85 C +ATOM 1709 CG ASN A 226 -2.711 21.595 -9.347 1.00 13.51 C +ATOM 1710 OD1 ASN A 226 -2.766 21.806 -10.563 1.00 13.68 O +ATOM 1711 ND2 ASN A 226 -2.179 22.461 -8.491 1.00 14.11 N +ATOM 1712 N GLY A 227 -6.055 18.698 -7.324 1.00 13.47 N +ATOM 1713 CA GLY A 227 -6.704 17.389 -7.186 1.00 13.85 C +ATOM 1714 C GLY A 227 -5.697 16.249 -7.154 1.00 14.03 C +ATOM 1715 O GLY A 227 -6.052 15.095 -7.400 1.00 13.82 O +ATOM 1716 N GLU A 228 -4.440 16.580 -6.854 1.00 13.96 N +ATOM 1717 CA GLU A 228 -3.347 15.604 -6.852 1.00 14.44 C +ATOM 1718 C GLU A 228 -3.296 14.803 -5.544 1.00 14.64 C +ATOM 1719 O GLU A 228 -2.641 13.762 -5.465 1.00 14.83 O +ATOM 1720 CB GLU A 228 -2.010 16.302 -7.126 1.00 14.37 C +ATOM 1721 CG GLU A 228 -1.904 16.877 -8.541 1.00 14.55 C +ATOM 1722 CD GLU A 228 -0.703 17.797 -8.737 1.00 15.22 C +ATOM 1723 OE1 GLU A 228 -0.182 18.340 -7.740 1.00 16.06 O +ATOM 1724 OE2 GLU A 228 -0.293 17.992 -9.903 1.00 16.92 O +ATOM 1725 N ILE A 229 -3.994 15.306 -4.530 1.00 14.51 N +ATOM 1726 CA ILE A 229 -4.195 14.602 -3.266 1.00 14.74 C +ATOM 1727 C ILE A 229 -5.675 14.735 -2.892 1.00 14.85 C +ATOM 1728 O ILE A 229 -6.284 15.786 -3.124 1.00 14.76 O +ATOM 1729 CB ILE A 229 -3.241 15.140 -2.135 1.00 14.59 C +ATOM 1730 CG1 ILE A 229 -3.287 14.239 -0.892 1.00 15.29 C +ATOM 1731 CG2 ILE A 229 -3.536 16.609 -1.780 1.00 14.91 C +ATOM 1732 CD1 ILE A 229 -2.143 14.486 0.113 1.00 14.58 C +ATOM 1733 N ASP A 230 -6.262 13.663 -2.363 1.00 14.81 N +ATOM 1734 CA ASP A 230 -7.633 13.725 -1.859 1.00 15.17 C +ATOM 1735 C ASP A 230 -7.657 14.520 -0.556 1.00 14.95 C +ATOM 1736 O ASP A 230 -6.680 14.521 0.202 1.00 14.35 O +ATOM 1737 CB ASP A 230 -8.205 12.326 -1.604 1.00 15.34 C +ATOM 1738 CG ASP A 230 -8.376 11.503 -2.878 1.00 16.93 C +ATOM 1739 OD1 ASP A 230 -8.498 12.075 -3.986 1.00 17.83 O +ATOM 1740 OD2 ASP A 230 -8.394 10.262 -2.756 1.00 18.71 O +ATOM 1741 N ARG A 231 -8.773 15.193 -0.297 1.00 14.80 N +ATOM 1742 CA ARG A 231 -8.939 15.937 0.951 1.00 15.08 C +ATOM 1743 C ARG A 231 -8.705 15.045 2.172 1.00 15.06 C +ATOM 1744 O ARG A 231 -7.989 15.437 3.099 1.00 14.51 O +ATOM 1745 CB ARG A 231 -10.320 16.597 1.012 1.00 15.23 C +ATOM 1746 CG ARG A 231 -10.488 17.576 2.165 1.00 16.22 C +ATOM 1747 CD ARG A 231 -11.866 18.223 2.133 1.00 17.56 C +ATOM 1748 NE ARG A 231 -12.023 19.178 3.221 1.00 19.73 N +ATOM 1749 CZ ARG A 231 -12.036 20.500 3.082 1.00 18.99 C +ATOM 1750 NH1 ARG A 231 -11.923 21.067 1.884 1.00 20.21 N +ATOM 1751 NH2 ARG A 231 -12.175 21.258 4.156 1.00 20.22 N +ATOM 1752 N GLU A 232 -9.288 13.845 2.159 1.00 14.91 N +ATOM 1753 CA GLU A 232 -9.107 12.891 3.258 1.00 15.72 C +ATOM 1754 C GLU A 232 -7.663 12.396 3.402 1.00 14.92 C +ATOM 1755 O GLU A 232 -7.208 12.150 4.517 1.00 14.76 O +ATOM 1756 CB GLU A 232 -10.078 11.711 3.143 1.00 16.27 C +ATOM 1757 CG GLU A 232 -11.545 12.082 3.395 1.00 20.02 C +ATOM 1758 CD GLU A 232 -11.794 12.673 4.779 1.00 24.76 C +ATOM 1759 OE1 GLU A 232 -11.398 12.044 5.788 1.00 27.28 O +ATOM 1760 OE2 GLU A 232 -12.395 13.770 4.857 1.00 27.67 O +ATOM 1761 N GLU A 233 -6.955 12.257 2.280 1.00 14.39 N +ATOM 1762 CA GLU A 233 -5.524 11.921 2.297 1.00 14.19 C +ATOM 1763 C GLU A 233 -4.691 13.019 2.948 1.00 13.70 C +ATOM 1764 O GLU A 233 -3.729 12.736 3.661 1.00 13.34 O +ATOM 1765 CB GLU A 233 -4.991 11.717 0.885 1.00 14.03 C +ATOM 1766 CG GLU A 233 -5.263 10.376 0.261 1.00 15.32 C +ATOM 1767 CD GLU A 233 -4.545 10.241 -1.062 1.00 15.42 C +ATOM 1768 OE1 GLU A 233 -4.875 11.002 -2.006 1.00 15.59 O +ATOM 1769 OE2 GLU A 233 -3.637 9.387 -1.153 1.00 15.46 O +ATOM 1770 N LEU A 234 -5.041 14.272 2.667 1.00 13.42 N +ATOM 1771 CA LEU A 234 -4.356 15.414 3.271 1.00 13.17 C +ATOM 1772 C LEU A 234 -4.551 15.397 4.788 1.00 12.91 C +ATOM 1773 O LEU A 234 -3.597 15.591 5.544 1.00 12.40 O +ATOM 1774 CB LEU A 234 -4.843 16.726 2.640 1.00 13.28 C +ATOM 1775 CG LEU A 234 -4.411 18.124 3.116 1.00 13.87 C +ATOM 1776 CD1 LEU A 234 -3.003 18.185 3.662 1.00 15.38 C +ATOM 1777 CD2 LEU A 234 -4.608 19.146 1.995 1.00 13.44 C +ATOM 1778 N ILE A 235 -5.784 15.145 5.224 1.00 12.65 N +ATOM 1779 CA ILE A 235 -6.084 14.991 6.649 1.00 12.76 C +ATOM 1780 C ILE A 235 -5.222 13.886 7.272 1.00 12.53 C +ATOM 1781 O ILE A 235 -4.562 14.110 8.291 1.00 12.10 O +ATOM 1782 CB ILE A 235 -7.592 14.723 6.891 1.00 13.14 C +ATOM 1783 CG1 ILE A 235 -8.417 15.947 6.459 1.00 13.20 C +ATOM 1784 CG2 ILE A 235 -7.853 14.375 8.358 1.00 13.69 C +ATOM 1785 CD1 ILE A 235 -9.938 15.759 6.524 1.00 13.15 C +ATOM 1786 N SER A 236 -5.220 12.712 6.643 1.00 12.15 N +ATOM 1787 CA SER A 236 -4.446 11.563 7.120 1.00 12.23 C +ATOM 1788 C SER A 236 -2.956 11.879 7.209 1.00 11.70 C +ATOM 1789 O SER A 236 -2.300 11.526 8.192 1.00 11.81 O +ATOM 1790 CB SER A 236 -4.662 10.355 6.205 1.00 12.25 C +ATOM 1791 OG SER A 236 -5.956 9.806 6.394 1.00 14.54 O +ATOM 1792 N THR A 237 -2.433 12.538 6.174 1.00 11.34 N +ATOM 1793 CA THR A 237 -1.015 12.903 6.113 1.00 10.71 C +ATOM 1794 C THR A 237 -0.662 13.881 7.236 1.00 10.54 C +ATOM 1795 O THR A 237 0.297 13.663 7.976 1.00 10.26 O +ATOM 1796 CB THR A 237 -0.644 13.503 4.731 1.00 10.77 C +ATOM 1797 OG1 THR A 237 -0.984 12.569 3.701 1.00 11.36 O +ATOM 1798 CG2 THR A 237 0.854 13.822 4.643 1.00 10.19 C +ATOM 1799 N ALA A 238 -1.446 14.948 7.364 1.00 10.26 N +ATOM 1800 CA ALA A 238 -1.268 15.909 8.450 1.00 10.33 C +ATOM 1801 C ALA A 238 -1.344 15.230 9.819 1.00 10.65 C +ATOM 1802 O ALA A 238 -0.548 15.533 10.706 1.00 10.52 O +ATOM 1803 CB ALA A 238 -2.295 17.044 8.346 1.00 10.24 C +ATOM 1804 N MET A 239 -2.294 14.308 9.986 1.00 10.80 N +ATOM 1805 CA MET A 239 -2.433 13.576 11.254 1.00 11.46 C +ATOM 1806 C MET A 239 -1.208 12.707 11.576 1.00 11.03 C +ATOM 1807 O MET A 239 -0.739 12.678 12.724 1.00 10.87 O +ATOM 1808 CB MET A 239 -3.702 12.725 11.250 1.00 11.24 C +ATOM 1809 CG MET A 239 -4.160 12.348 12.640 1.00 12.74 C +ATOM 1810 SD MET A 239 -5.614 11.289 12.656 1.00 13.73 S +ATOM 1811 CE MET A 239 -6.748 12.268 11.670 1.00 13.06 C +ATOM 1812 N LEU A 240 -0.689 12.015 10.564 1.00 11.03 N +ATOM 1813 CA LEU A 240 0.521 11.202 10.723 1.00 11.32 C +ATOM 1814 C LEU A 240 1.698 12.055 11.199 1.00 11.21 C +ATOM 1815 O LEU A 240 2.354 11.715 12.179 1.00 11.15 O +ATOM 1816 CB LEU A 240 0.884 10.493 9.412 1.00 11.21 C +ATOM 1817 CG LEU A 240 2.241 9.773 9.357 1.00 12.07 C +ATOM 1818 CD1 LEU A 240 2.290 8.613 10.352 1.00 13.34 C +ATOM 1819 CD2 LEU A 240 2.504 9.286 7.945 1.00 12.12 C +ATOM 1820 N LEU A 241 1.943 13.171 10.517 1.00 11.38 N +ATOM 1821 CA LEU A 241 3.072 14.047 10.858 1.00 11.50 C +ATOM 1822 C LEU A 241 2.899 14.725 12.219 1.00 11.79 C +ATOM 1823 O LEU A 241 3.866 14.866 12.980 1.00 11.35 O +ATOM 1824 CB LEU A 241 3.308 15.078 9.751 1.00 11.72 C +ATOM 1825 CG LEU A 241 4.012 14.621 8.461 1.00 11.65 C +ATOM 1826 CD1 LEU A 241 3.565 13.248 7.957 1.00 14.50 C +ATOM 1827 CD2 LEU A 241 3.791 15.667 7.376 1.00 12.02 C +ATOM 1828 N LEU A 242 1.667 15.124 12.523 1.00 11.79 N +ATOM 1829 CA LEU A 242 1.346 15.742 13.807 1.00 12.38 C +ATOM 1830 C LEU A 242 1.609 14.787 14.963 1.00 12.45 C +ATOM 1831 O LEU A 242 2.276 15.144 15.931 1.00 12.56 O +ATOM 1832 CB LEU A 242 -0.113 16.228 13.832 1.00 12.56 C +ATOM 1833 CG LEU A 242 -0.607 17.011 15.057 1.00 12.56 C +ATOM 1834 CD1 LEU A 242 0.137 18.334 15.208 1.00 13.79 C +ATOM 1835 CD2 LEU A 242 -2.103 17.267 14.946 1.00 12.81 C +ATOM 1836 N ILE A 243 1.095 13.568 14.849 1.00 12.68 N +ATOM 1837 CA ILE A 243 1.237 12.575 15.912 1.00 13.34 C +ATOM 1838 C ILE A 243 2.670 12.059 16.042 1.00 13.02 C +ATOM 1839 O ILE A 243 3.199 11.994 17.156 1.00 13.15 O +ATOM 1840 CB ILE A 243 0.216 11.441 15.750 1.00 13.46 C +ATOM 1841 CG1 ILE A 243 -1.167 11.963 16.135 1.00 14.35 C +ATOM 1842 CG2 ILE A 243 0.592 10.234 16.608 1.00 14.54 C +ATOM 1843 CD1 ILE A 243 -2.294 11.195 15.532 1.00 16.96 C +ATOM 1844 N ALA A 244 3.299 11.722 14.913 1.00 13.11 N +ATOM 1845 CA ALA A 244 4.707 11.297 14.915 1.00 13.57 C +ATOM 1846 C ALA A 244 5.605 12.387 15.501 1.00 13.90 C +ATOM 1847 O ALA A 244 6.482 12.106 16.323 1.00 14.16 O +ATOM 1848 CB ALA A 244 5.161 10.935 13.514 1.00 13.51 C +ATOM 1849 N GLY A 245 5.369 13.630 15.085 1.00 14.07 N +ATOM 1850 CA GLY A 245 6.127 14.783 15.578 1.00 14.69 C +ATOM 1851 C GLY A 245 5.984 15.038 17.073 1.00 15.23 C +ATOM 1852 O GLY A 245 6.924 15.493 17.715 1.00 15.84 O +ATOM 1853 N HIS A 246 4.806 14.747 17.617 1.00 15.62 N +ATOM 1854 CA HIS A 246 4.524 14.876 19.053 1.00 16.23 C +ATOM 1855 C HIS A 246 5.162 13.759 19.866 1.00 15.80 C +ATOM 1856 O HIS A 246 6.033 13.997 20.717 1.00 15.96 O +ATOM 1857 CB HIS A 246 3.010 14.797 19.298 1.00 16.30 C +ATOM 1858 CG HIS A 246 2.306 16.113 19.235 1.00 17.83 C +ATOM 1859 ND1 HIS A 246 2.020 16.750 18.047 1.00 19.14 N +ATOM 1860 CD2 HIS A 246 1.798 16.896 20.215 1.00 18.86 C +ATOM 1861 CE1 HIS A 246 1.386 17.882 18.301 1.00 19.97 C +ATOM 1862 NE2 HIS A 246 1.233 17.990 19.609 1.00 19.82 N +ATOM 1863 N GLU A 247 4.709 12.537 19.593 1.00 15.20 N +ATOM 1864 CA GLU A 247 4.861 11.436 20.533 1.00 14.67 C +ATOM 1865 C GLU A 247 6.254 10.830 20.586 1.00 14.16 C +ATOM 1866 O GLU A 247 6.696 10.411 21.652 1.00 14.06 O +ATOM 1867 CB GLU A 247 3.801 10.352 20.284 1.00 14.82 C +ATOM 1868 CG GLU A 247 2.349 10.854 20.335 1.00 15.75 C +ATOM 1869 CD GLU A 247 1.947 11.454 21.683 1.00 17.47 C +ATOM 1870 OE1 GLU A 247 2.532 11.079 22.720 1.00 17.86 O +ATOM 1871 OE2 GLU A 247 1.032 12.303 21.703 1.00 19.01 O +ATOM 1872 N THR A 248 6.946 10.798 19.447 1.00 13.55 N +ATOM 1873 CA THR A 248 8.228 10.102 19.354 1.00 13.19 C +ATOM 1874 C THR A 248 9.321 10.830 20.130 1.00 13.09 C +ATOM 1875 O THR A 248 9.956 10.253 21.015 1.00 12.71 O +ATOM 1876 CB THR A 248 8.677 9.918 17.891 1.00 13.12 C +ATOM 1877 OG1 THR A 248 8.712 11.192 17.239 1.00 12.89 O +ATOM 1878 CG2 THR A 248 7.736 8.976 17.134 1.00 13.10 C +ATOM 1879 N THR A 249 9.533 12.100 19.797 1.00 12.87 N +ATOM 1880 CA THR A 249 10.551 12.903 20.467 1.00 12.93 C +ATOM 1881 C THR A 249 10.273 13.035 21.970 1.00 12.61 C +ATOM 1882 O THR A 249 11.193 12.917 22.776 1.00 12.76 O +ATOM 1883 CB THR A 249 10.718 14.283 19.800 1.00 13.21 C +ATOM 1884 OG1 THR A 249 11.020 14.097 18.410 1.00 13.77 O +ATOM 1885 CG2 THR A 249 11.865 15.077 20.459 1.00 13.27 C +ATOM 1886 N ALA A 250 9.010 13.248 22.338 1.00 12.62 N +ATOM 1887 CA ALA A 250 8.609 13.289 23.752 1.00 12.23 C +ATOM 1888 C ALA A 250 9.043 12.021 24.494 1.00 12.46 C +ATOM 1889 O ALA A 250 9.607 12.094 25.595 1.00 12.25 O +ATOM 1890 CB ALA A 250 7.098 13.484 23.877 1.00 12.53 C +ATOM 1891 N SER A 251 8.775 10.867 23.880 1.00 12.32 N +ATOM 1892 CA SER A 251 9.134 9.568 24.447 1.00 12.64 C +ATOM 1893 C SER A 251 10.641 9.409 24.573 1.00 12.33 C +ATOM 1894 O SER A 251 11.131 8.921 25.591 1.00 12.29 O +ATOM 1895 CB SER A 251 8.556 8.431 23.602 1.00 12.91 C +ATOM 1896 OG SER A 251 7.138 8.431 23.653 1.00 14.58 O +ATOM 1897 N MET A 252 11.367 9.824 23.535 1.00 11.89 N +ATOM 1898 CA MET A 252 12.827 9.793 23.548 1.00 11.80 C +ATOM 1899 C MET A 252 13.420 10.683 24.641 1.00 12.00 C +ATOM 1900 O MET A 252 14.383 10.295 25.295 1.00 12.03 O +ATOM 1901 CB MET A 252 13.402 10.180 22.180 1.00 11.79 C +ATOM 1902 CG MET A 252 13.488 9.013 21.189 1.00 11.66 C +ATOM 1903 SD MET A 252 14.446 7.603 21.817 1.00 11.89 S +ATOM 1904 CE MET A 252 16.075 8.321 22.005 1.00 11.64 C +ATOM 1905 N THR A 253 12.842 11.866 24.838 1.00 11.82 N +ATOM 1906 CA THR A 253 13.325 12.789 25.871 1.00 12.01 C +ATOM 1907 C THR A 253 13.191 12.194 27.273 1.00 12.21 C +ATOM 1908 O THR A 253 14.167 12.147 28.029 1.00 12.05 O +ATOM 1909 CB THR A 253 12.609 14.158 25.794 1.00 11.92 C +ATOM 1910 OG1 THR A 253 12.905 14.772 24.534 1.00 11.19 O +ATOM 1911 CG2 THR A 253 13.068 15.087 26.928 1.00 12.01 C +ATOM 1912 N SER A 254 11.990 11.730 27.604 1.00 12.38 N +ATOM 1913 CA SER A 254 11.716 11.208 28.942 1.00 13.15 C +ATOM 1914 C SER A 254 12.516 9.944 29.234 1.00 13.08 C +ATOM 1915 O SER A 254 13.132 9.835 30.291 1.00 13.47 O +ATOM 1916 CB SER A 254 10.220 10.985 29.137 1.00 13.14 C +ATOM 1917 OG SER A 254 9.544 12.226 29.036 1.00 15.14 O +ATOM 1918 N LEU A 255 12.537 9.009 28.289 1.00 13.28 N +ATOM 1919 CA LEU A 255 13.310 7.777 28.467 1.00 13.39 C +ATOM 1920 C LEU A 255 14.814 8.032 28.475 1.00 13.47 C +ATOM 1921 O LEU A 255 15.554 7.346 29.187 1.00 13.16 O +ATOM 1922 CB LEU A 255 12.934 6.712 27.421 1.00 13.56 C +ATOM 1923 CG LEU A 255 11.515 6.122 27.492 1.00 14.25 C +ATOM 1924 CD1 LEU A 255 11.305 5.097 26.394 1.00 15.54 C +ATOM 1925 CD2 LEU A 255 11.192 5.503 28.850 1.00 16.37 C +ATOM 1926 N SER A 256 15.268 9.020 27.700 1.00 13.68 N +ATOM 1927 CA SER A 256 16.685 9.381 27.705 1.00 14.01 C +ATOM 1928 C SER A 256 17.116 9.920 29.070 1.00 14.54 C +ATOM 1929 O SER A 256 18.193 9.585 29.553 1.00 14.39 O +ATOM 1930 CB SER A 256 17.024 10.386 26.599 1.00 14.20 C +ATOM 1931 OG SER A 256 17.046 9.753 25.327 1.00 13.45 O +ATOM 1932 N VAL A 257 16.273 10.748 29.681 1.00 15.02 N +ATOM 1933 CA VAL A 257 16.566 11.301 31.006 1.00 15.55 C +ATOM 1934 C VAL A 257 16.718 10.171 32.035 1.00 16.02 C +ATOM 1935 O VAL A 257 17.725 10.112 32.749 1.00 16.37 O +ATOM 1936 CB VAL A 257 15.510 12.352 31.445 1.00 15.49 C +ATOM 1937 CG1 VAL A 257 15.609 12.644 32.948 1.00 15.52 C +ATOM 1938 CG2 VAL A 257 15.671 13.642 30.637 1.00 14.98 C +ATOM 1939 N ILE A 258 15.730 9.276 32.080 1.00 16.45 N +ATOM 1940 CA ILE A 258 15.752 8.097 32.961 1.00 16.66 C +ATOM 1941 C ILE A 258 17.016 7.260 32.742 1.00 16.87 C +ATOM 1942 O ILE A 258 17.708 6.904 33.704 1.00 16.46 O +ATOM 1943 CB ILE A 258 14.501 7.195 32.757 1.00 16.76 C +ATOM 1944 CG1 ILE A 258 13.215 7.947 33.112 1.00 16.76 C +ATOM 1945 CG2 ILE A 258 14.609 5.903 33.581 1.00 17.05 C +ATOM 1946 CD1 ILE A 258 11.935 7.294 32.567 1.00 16.55 C +ATOM 1947 N THR A 259 17.312 6.964 31.475 1.00 16.44 N +ATOM 1948 CA THR A 259 18.450 6.120 31.111 1.00 16.66 C +ATOM 1949 C THR A 259 19.791 6.755 31.495 1.00 17.03 C +ATOM 1950 O THR A 259 20.641 6.096 32.106 1.00 16.88 O +ATOM 1951 CB THR A 259 18.413 5.758 29.606 1.00 16.34 C +ATOM 1952 OG1 THR A 259 17.153 5.139 29.311 1.00 16.01 O +ATOM 1953 CG2 THR A 259 19.547 4.801 29.236 1.00 16.32 C +ATOM 1954 N LEU A 260 19.969 8.030 31.156 1.00 17.49 N +ATOM 1955 CA LEU A 260 21.214 8.741 31.472 1.00 18.09 C +ATOM 1956 C LEU A 260 21.446 8.889 32.979 1.00 18.79 C +ATOM 1957 O LEU A 260 22.586 8.805 33.443 1.00 19.22 O +ATOM 1958 CB LEU A 260 21.262 10.107 30.778 1.00 17.84 C +ATOM 1959 CG LEU A 260 21.402 10.061 29.251 1.00 17.18 C +ATOM 1960 CD1 LEU A 260 20.973 11.382 28.622 1.00 16.75 C +ATOM 1961 CD2 LEU A 260 22.822 9.679 28.831 1.00 15.82 C +ATOM 1962 N LEU A 261 20.368 9.091 33.733 1.00 19.41 N +ATOM 1963 CA LEU A 261 20.450 9.157 35.199 1.00 19.91 C +ATOM 1964 C LEU A 261 20.814 7.810 35.831 1.00 20.38 C +ATOM 1965 O LEU A 261 21.405 7.766 36.916 1.00 20.50 O +ATOM 1966 CB LEU A 261 19.153 9.710 35.802 1.00 19.76 C +ATOM 1967 CG LEU A 261 18.864 11.202 35.590 1.00 20.16 C +ATOM 1968 CD1 LEU A 261 17.457 11.544 36.065 1.00 19.80 C +ATOM 1969 CD2 LEU A 261 19.897 12.099 36.264 1.00 20.38 C +ATOM 1970 N ASP A 262 20.470 6.716 35.150 1.00 20.60 N +ATOM 1971 CA ASP A 262 20.886 5.376 35.578 1.00 20.90 C +ATOM 1972 C ASP A 262 22.315 5.032 35.148 1.00 21.22 C +ATOM 1973 O ASP A 262 22.858 3.999 35.551 1.00 21.40 O +ATOM 1974 CB ASP A 262 19.913 4.306 35.069 1.00 21.04 C +ATOM 1975 CG ASP A 262 18.872 3.901 36.107 1.00 20.87 C +ATOM 1976 OD1 ASP A 262 18.633 4.652 37.082 1.00 21.15 O +ATOM 1977 OD2 ASP A 262 18.281 2.816 35.938 1.00 21.15 O +ATOM 1978 N HIS A 263 22.922 5.894 34.335 1.00 21.28 N +ATOM 1979 CA HIS A 263 24.316 5.723 33.917 1.00 21.51 C +ATOM 1980 C HIS A 263 25.119 7.003 34.196 1.00 21.87 C +ATOM 1981 O HIS A 263 25.570 7.668 33.261 1.00 21.70 O +ATOM 1982 CB HIS A 263 24.391 5.331 32.430 1.00 21.37 C +ATOM 1983 CG HIS A 263 23.680 4.052 32.104 1.00 20.64 C +ATOM 1984 ND1 HIS A 263 22.310 3.975 31.974 1.00 20.32 N +ATOM 1985 CD2 HIS A 263 24.149 2.801 31.881 1.00 20.65 C +ATOM 1986 CE1 HIS A 263 21.965 2.731 31.689 1.00 20.51 C +ATOM 1987 NE2 HIS A 263 23.063 1.999 31.625 1.00 20.16 N +ATOM 1988 N PRO A 264 25.315 7.342 35.493 1.00 22.45 N +ATOM 1989 CA PRO A 264 25.890 8.634 35.893 1.00 22.82 C +ATOM 1990 C PRO A 264 27.267 8.957 35.307 1.00 23.31 C +ATOM 1991 O PRO A 264 27.546 10.123 35.029 1.00 23.41 O +ATOM 1992 CB PRO A 264 25.978 8.531 37.426 1.00 22.78 C +ATOM 1993 CG PRO A 264 25.886 7.088 37.734 1.00 22.86 C +ATOM 1994 CD PRO A 264 25.009 6.505 36.669 1.00 22.35 C +ATOM 1995 N GLU A 265 28.110 7.940 35.129 1.00 23.84 N +ATOM 1996 CA GLU A 265 29.465 8.128 34.609 1.00 24.44 C +ATOM 1997 C GLU A 265 29.453 8.621 33.160 1.00 24.28 C +ATOM 1998 O GLU A 265 30.221 9.514 32.792 1.00 24.20 O +ATOM 1999 CB GLU A 265 30.267 6.826 34.738 1.00 24.98 C +ATOM 2000 CG GLU A 265 31.753 6.946 34.405 1.00 27.01 C +ATOM 2001 CD GLU A 265 32.578 5.814 34.994 1.00 29.68 C +ATOM 2002 OE1 GLU A 265 32.867 5.860 36.208 1.00 31.46 O +ATOM 2003 OE2 GLU A 265 32.945 4.882 34.244 1.00 31.00 O +ATOM 2004 N GLN A 266 28.579 8.037 32.344 1.00 24.03 N +ATOM 2005 CA GLN A 266 28.461 8.436 30.942 1.00 23.89 C +ATOM 2006 C GLN A 266 27.803 9.808 30.797 1.00 23.64 C +ATOM 2007 O GLN A 266 28.174 10.587 29.919 1.00 23.50 O +ATOM 2008 CB GLN A 266 27.701 7.380 30.138 1.00 23.74 C +ATOM 2009 CG GLN A 266 28.385 6.018 30.109 1.00 23.94 C +ATOM 2010 CD GLN A 266 27.667 5.027 29.220 1.00 24.10 C +ATOM 2011 OE1 GLN A 266 27.462 5.281 28.032 1.00 24.50 O +ATOM 2012 NE2 GLN A 266 27.276 3.891 29.791 1.00 24.05 N +ATOM 2013 N TYR A 267 26.843 10.103 31.671 1.00 23.71 N +ATOM 2014 CA TYR A 267 26.150 11.392 31.658 1.00 23.77 C +ATOM 2015 C TYR A 267 27.105 12.519 32.060 1.00 23.69 C +ATOM 2016 O TYR A 267 27.079 13.606 31.474 1.00 23.44 O +ATOM 2017 CB TYR A 267 24.917 11.355 32.568 1.00 24.14 C +ATOM 2018 CG TYR A 267 23.899 12.453 32.305 1.00 24.58 C +ATOM 2019 CD1 TYR A 267 23.826 13.090 31.064 1.00 24.76 C +ATOM 2020 CD2 TYR A 267 22.989 12.830 33.289 1.00 25.18 C +ATOM 2021 CE1 TYR A 267 22.885 14.093 30.818 1.00 25.18 C +ATOM 2022 CE2 TYR A 267 22.047 13.831 33.054 1.00 25.83 C +ATOM 2023 CZ TYR A 267 22.000 14.456 31.816 1.00 25.60 C +ATOM 2024 OH TYR A 267 21.072 15.447 31.580 1.00 25.99 O +ATOM 2025 N ALA A 268 27.958 12.241 33.046 1.00 23.44 N +ATOM 2026 CA ALA A 268 29.028 13.162 33.429 1.00 23.33 C +ATOM 2027 C ALA A 268 29.992 13.387 32.268 1.00 23.18 C +ATOM 2028 O ALA A 268 30.354 14.525 31.974 1.00 23.25 O +ATOM 2029 CB ALA A 268 29.776 12.639 34.654 1.00 23.39 C +ATOM 2030 N ALA A 269 30.390 12.299 31.607 1.00 23.11 N +ATOM 2031 CA ALA A 269 31.274 12.367 30.439 1.00 23.12 C +ATOM 2032 C ALA A 269 30.649 13.211 29.334 1.00 23.16 C +ATOM 2033 O ALA A 269 31.326 14.014 28.693 1.00 23.01 O +ATOM 2034 CB ALA A 269 31.592 10.964 29.924 1.00 22.97 C +ATOM 2035 N LEU A 270 29.346 13.023 29.133 1.00 23.30 N +ATOM 2036 CA LEU A 270 28.577 13.782 28.156 1.00 23.42 C +ATOM 2037 C LEU A 270 28.621 15.283 28.443 1.00 23.59 C +ATOM 2038 O LEU A 270 28.854 16.083 27.537 1.00 23.45 O +ATOM 2039 CB LEU A 270 27.129 13.278 28.133 1.00 23.43 C +ATOM 2040 CG LEU A 270 26.224 13.662 26.959 1.00 23.80 C +ATOM 2041 CD1 LEU A 270 26.857 13.275 25.620 1.00 23.69 C +ATOM 2042 CD2 LEU A 270 24.858 13.010 27.120 1.00 23.25 C +ATOM 2043 N ARG A 271 28.412 15.653 29.706 1.00 23.88 N +ATOM 2044 CA ARG A 271 28.441 17.060 30.127 1.00 24.35 C +ATOM 2045 C ARG A 271 29.804 17.716 29.879 1.00 24.31 C +ATOM 2046 O ARG A 271 29.875 18.873 29.459 1.00 24.33 O +ATOM 2047 CB ARG A 271 28.038 17.181 31.602 1.00 24.54 C +ATOM 2048 CG ARG A 271 27.889 18.608 32.112 1.00 25.48 C +ATOM 2049 CD ARG A 271 27.115 18.641 33.418 1.00 27.73 C +ATOM 2050 NE ARG A 271 27.084 19.985 33.994 1.00 29.95 N +ATOM 2051 CZ ARG A 271 27.548 20.307 35.200 1.00 30.67 C +ATOM 2052 NH1 ARG A 271 28.067 19.380 35.997 1.00 30.62 N +ATOM 2053 NH2 ARG A 271 27.467 21.562 35.621 1.00 31.03 N +ATOM 2054 N ALA A 272 30.871 16.955 30.113 1.00 24.47 N +ATOM 2055 CA ALA A 272 32.241 17.455 30.013 1.00 24.45 C +ATOM 2056 C ALA A 272 32.725 17.638 28.572 1.00 24.54 C +ATOM 2057 O ALA A 272 33.664 18.397 28.325 1.00 24.68 O +ATOM 2058 CB ALA A 272 33.191 16.541 30.785 1.00 24.51 C +ATOM 2059 N ASP A 273 32.090 16.937 27.632 1.00 24.21 N +ATOM 2060 CA ASP A 273 32.458 17.004 26.220 1.00 24.16 C +ATOM 2061 C ASP A 273 31.202 16.922 25.350 1.00 23.86 C +ATOM 2062 O ASP A 273 30.720 15.832 25.034 1.00 23.73 O +ATOM 2063 CB ASP A 273 33.450 15.884 25.870 1.00 24.31 C +ATOM 2064 CG ASP A 273 33.989 15.982 24.445 1.00 24.89 C +ATOM 2065 OD1 ASP A 273 33.685 16.964 23.732 1.00 25.75 O +ATOM 2066 OD2 ASP A 273 34.727 15.059 24.034 1.00 25.73 O +ATOM 2067 N ARG A 274 30.689 18.087 24.962 1.00 23.71 N +ATOM 2068 CA ARG A 274 29.443 18.177 24.193 1.00 23.26 C +ATOM 2069 C ARG A 274 29.590 17.726 22.736 1.00 22.97 C +ATOM 2070 O ARG A 274 28.585 17.558 22.039 1.00 22.69 O +ATOM 2071 CB ARG A 274 28.845 19.591 24.264 1.00 23.51 C +ATOM 2072 CG ARG A 274 28.719 20.182 25.676 1.00 23.63 C +ATOM 2073 CD ARG A 274 27.884 19.310 26.616 1.00 24.49 C +ATOM 2074 NE ARG A 274 27.714 19.931 27.930 1.00 24.81 N +ATOM 2075 CZ ARG A 274 26.752 20.795 28.242 1.00 25.32 C +ATOM 2076 NH1 ARG A 274 25.848 21.159 27.337 1.00 25.14 N +ATOM 2077 NH2 ARG A 274 26.691 21.303 29.467 1.00 25.56 N +ATOM 2078 N SER A 275 30.828 17.529 22.273 1.00 22.46 N +ATOM 2079 CA SER A 275 31.047 16.956 20.939 1.00 21.95 C +ATOM 2080 C SER A 275 30.546 15.506 20.876 1.00 21.29 C +ATOM 2081 O SER A 275 30.344 14.955 19.795 1.00 21.51 O +ATOM 2082 CB SER A 275 32.515 17.076 20.492 1.00 22.03 C +ATOM 2083 OG SER A 275 33.362 16.152 21.156 1.00 22.54 O +ATOM 2084 N LEU A 276 30.318 14.917 22.050 1.00 20.36 N +ATOM 2085 CA LEU A 276 29.816 13.550 22.173 1.00 19.31 C +ATOM 2086 C LEU A 276 28.295 13.435 22.050 1.00 18.53 C +ATOM 2087 O LEU A 276 27.774 12.327 21.931 1.00 18.22 O +ATOM 2088 CB LEU A 276 30.250 12.949 23.512 1.00 19.61 C +ATOM 2089 CG LEU A 276 31.745 12.818 23.819 1.00 19.97 C +ATOM 2090 CD1 LEU A 276 31.923 12.418 25.270 1.00 20.65 C +ATOM 2091 CD2 LEU A 276 32.414 11.808 22.890 1.00 20.94 C +ATOM 2092 N VAL A 277 27.595 14.569 22.086 1.00 17.42 N +ATOM 2093 CA VAL A 277 26.125 14.580 22.115 1.00 16.75 C +ATOM 2094 C VAL A 277 25.474 13.926 20.878 1.00 15.93 C +ATOM 2095 O VAL A 277 24.608 13.072 21.035 1.00 15.84 O +ATOM 2096 CB VAL A 277 25.543 16.005 22.383 1.00 16.71 C +ATOM 2097 CG1 VAL A 277 24.006 16.007 22.272 1.00 16.70 C +ATOM 2098 CG2 VAL A 277 25.956 16.506 23.762 1.00 16.99 C +ATOM 2099 N PRO A 278 25.872 14.330 19.654 1.00 15.61 N +ATOM 2100 CA PRO A 278 25.286 13.681 18.470 1.00 15.12 C +ATOM 2101 C PRO A 278 25.451 12.154 18.467 1.00 15.07 C +ATOM 2102 O PRO A 278 24.500 11.436 18.145 1.00 14.93 O +ATOM 2103 CB PRO A 278 26.058 14.317 17.314 1.00 15.13 C +ATOM 2104 CG PRO A 278 26.440 15.659 17.830 1.00 15.24 C +ATOM 2105 CD PRO A 278 26.812 15.398 19.260 1.00 15.59 C +ATOM 2106 N GLY A 279 26.638 11.675 18.843 1.00 14.54 N +ATOM 2107 CA GLY A 279 26.903 10.242 18.982 1.00 14.16 C +ATOM 2108 C GLY A 279 26.104 9.586 20.097 1.00 13.77 C +ATOM 2109 O GLY A 279 25.660 8.448 19.953 1.00 13.95 O +ATOM 2110 N ALA A 280 25.922 10.302 21.206 1.00 13.38 N +ATOM 2111 CA ALA A 280 25.119 9.808 22.332 1.00 13.08 C +ATOM 2112 C ALA A 280 23.640 9.706 21.969 1.00 12.71 C +ATOM 2113 O ALA A 280 22.948 8.782 22.403 1.00 12.70 O +ATOM 2114 CB ALA A 280 25.291 10.704 23.542 1.00 13.03 C +ATOM 2115 N VAL A 281 23.156 10.664 21.184 1.00 12.47 N +ATOM 2116 CA VAL A 281 21.774 10.627 20.704 1.00 12.27 C +ATOM 2117 C VAL A 281 21.532 9.383 19.836 1.00 12.18 C +ATOM 2118 O VAL A 281 20.497 8.728 19.974 1.00 12.00 O +ATOM 2119 CB VAL A 281 21.377 11.931 19.961 1.00 12.28 C +ATOM 2120 CG1 VAL A 281 20.045 11.760 19.200 1.00 12.19 C +ATOM 2121 CG2 VAL A 281 21.267 13.083 20.946 1.00 11.81 C +ATOM 2122 N GLU A 282 22.488 9.058 18.963 1.00 12.06 N +ATOM 2123 CA GLU A 282 22.390 7.843 18.140 1.00 12.13 C +ATOM 2124 C GLU A 282 22.356 6.588 19.003 1.00 11.88 C +ATOM 2125 O GLU A 282 21.552 5.687 18.759 1.00 11.32 O +ATOM 2126 CB GLU A 282 23.534 7.742 17.122 1.00 12.18 C +ATOM 2127 CG GLU A 282 23.447 8.708 15.947 1.00 13.39 C +ATOM 2128 CD GLU A 282 22.062 8.761 15.329 1.00 13.55 C +ATOM 2129 OE1 GLU A 282 21.608 7.742 14.771 1.00 13.60 O +ATOM 2130 OE2 GLU A 282 21.427 9.828 15.410 1.00 14.72 O +ATOM 2131 N GLU A 283 23.234 6.531 20.008 1.00 11.82 N +ATOM 2132 CA GLU A 283 23.258 5.401 20.938 1.00 11.53 C +ATOM 2133 C GLU A 283 21.931 5.256 21.695 1.00 11.29 C +ATOM 2134 O GLU A 283 21.411 4.150 21.819 1.00 11.33 O +ATOM 2135 CB GLU A 283 24.462 5.480 21.899 1.00 11.53 C +ATOM 2136 CG GLU A 283 24.496 4.408 23.012 1.00 12.59 C +ATOM 2137 CD GLU A 283 24.630 2.968 22.508 1.00 14.93 C +ATOM 2138 OE1 GLU A 283 24.444 2.724 21.297 1.00 14.99 O +ATOM 2139 OE2 GLU A 283 24.917 2.067 23.335 1.00 14.51 O +ATOM 2140 N LEU A 284 21.381 6.371 22.172 1.00 11.01 N +ATOM 2141 CA LEU A 284 20.090 6.355 22.868 1.00 10.73 C +ATOM 2142 C LEU A 284 18.943 5.915 21.945 1.00 10.64 C +ATOM 2143 O LEU A 284 18.036 5.180 22.369 1.00 10.39 O +ATOM 2144 CB LEU A 284 19.797 7.720 23.501 1.00 10.96 C +ATOM 2145 CG LEU A 284 20.650 8.115 24.717 1.00 10.91 C +ATOM 2146 CD1 LEU A 284 20.638 9.625 24.914 1.00 10.10 C +ATOM 2147 CD2 LEU A 284 20.197 7.403 25.985 1.00 12.05 C +ATOM 2148 N LEU A 285 18.992 6.351 20.686 1.00 10.10 N +ATOM 2149 CA LEU A 285 18.008 5.907 19.691 1.00 9.78 C +ATOM 2150 C LEU A 285 18.065 4.389 19.491 1.00 9.94 C +ATOM 2151 O LEU A 285 17.033 3.714 19.541 1.00 9.82 O +ATOM 2152 CB LEU A 285 18.188 6.658 18.359 1.00 9.91 C +ATOM 2153 CG LEU A 285 17.705 8.120 18.338 1.00 9.36 C +ATOM 2154 CD1 LEU A 285 18.368 8.911 17.211 1.00 8.68 C +ATOM 2155 CD2 LEU A 285 16.185 8.220 18.247 1.00 9.33 C +ATOM 2156 N ARG A 286 19.274 3.865 19.278 1.00 9.95 N +ATOM 2157 CA ARG A 286 19.500 2.422 19.143 1.00 10.47 C +ATOM 2158 C ARG A 286 18.975 1.662 20.356 1.00 10.85 C +ATOM 2159 O ARG A 286 18.218 0.696 20.226 1.00 10.77 O +ATOM 2160 CB ARG A 286 20.998 2.119 18.972 1.00 10.26 C +ATOM 2161 CG ARG A 286 21.316 0.610 18.887 1.00 10.48 C +ATOM 2162 CD ARG A 286 22.789 0.274 19.146 1.00 10.73 C +ATOM 2163 NE ARG A 286 23.170 0.396 20.562 1.00 11.17 N +ATOM 2164 CZ ARG A 286 23.152 -0.597 21.451 1.00 12.63 C +ATOM 2165 NH1 ARG A 286 22.758 -1.821 21.102 1.00 12.49 N +ATOM 2166 NH2 ARG A 286 23.529 -0.362 22.705 1.00 13.19 N +ATOM 2167 N TYR A 287 19.378 2.140 21.529 1.00 11.23 N +ATOM 2168 CA TYR A 287 19.171 1.467 22.802 1.00 11.84 C +ATOM 2169 C TYR A 287 17.717 1.492 23.282 1.00 12.28 C +ATOM 2170 O TYR A 287 17.226 0.509 23.840 1.00 12.45 O +ATOM 2171 CB TYR A 287 20.073 2.137 23.830 1.00 12.15 C +ATOM 2172 CG TYR A 287 20.391 1.331 25.061 1.00 12.81 C +ATOM 2173 CD1 TYR A 287 21.081 0.120 24.975 1.00 13.68 C +ATOM 2174 CD2 TYR A 287 20.046 1.807 26.321 1.00 13.72 C +ATOM 2175 CE1 TYR A 287 21.399 -0.604 26.125 1.00 13.83 C +ATOM 2176 CE2 TYR A 287 20.359 1.095 27.468 1.00 13.98 C +ATOM 2177 CZ TYR A 287 21.032 -0.104 27.364 1.00 13.83 C +ATOM 2178 OH TYR A 287 21.333 -0.799 28.512 1.00 14.27 O +ATOM 2179 N LEU A 288 17.029 2.611 23.055 1.00 12.16 N +ATOM 2180 CA LEU A 288 15.663 2.785 23.548 1.00 12.02 C +ATOM 2181 C LEU A 288 14.602 2.350 22.545 1.00 11.94 C +ATOM 2182 O LEU A 288 13.485 2.004 22.936 1.00 12.12 O +ATOM 2183 CB LEU A 288 15.423 4.232 23.981 1.00 12.00 C +ATOM 2184 CG LEU A 288 16.270 4.729 25.152 1.00 12.94 C +ATOM 2185 CD1 LEU A 288 16.092 6.222 25.334 1.00 11.82 C +ATOM 2186 CD2 LEU A 288 15.925 3.970 26.435 1.00 13.03 C +ATOM 2187 N ALA A 289 14.959 2.373 21.261 1.00 11.84 N +ATOM 2188 CA ALA A 289 14.089 1.921 20.175 1.00 11.74 C +ATOM 2189 C ALA A 289 12.601 2.076 20.513 1.00 11.81 C +ATOM 2190 O ALA A 289 11.888 1.086 20.727 1.00 11.97 O +ATOM 2191 CB ALA A 289 14.422 0.477 19.805 1.00 11.68 C +ATOM 2192 N ILE A 290 12.143 3.323 20.569 1.00 11.71 N +ATOM 2193 CA ILE A 290 10.812 3.635 21.108 1.00 11.84 C +ATOM 2194 C ILE A 290 9.652 3.272 20.181 1.00 12.12 C +ATOM 2195 O ILE A 290 8.509 3.185 20.628 1.00 12.19 O +ATOM 2196 CB ILE A 290 10.696 5.113 21.595 1.00 11.92 C +ATOM 2197 CG1 ILE A 290 11.052 6.111 20.485 1.00 11.67 C +ATOM 2198 CG2 ILE A 290 11.588 5.340 22.804 1.00 11.12 C +ATOM 2199 CD1 ILE A 290 9.861 6.649 19.716 1.00 13.10 C +ATOM 2200 N ALA A 291 9.948 3.045 18.900 1.00 12.17 N +ATOM 2201 CA ALA A 291 8.926 2.583 17.962 1.00 12.82 C +ATOM 2202 C ALA A 291 9.242 1.162 17.504 1.00 13.15 C +ATOM 2203 O ALA A 291 9.255 0.877 16.307 1.00 12.78 O +ATOM 2204 CB ALA A 291 8.836 3.528 16.772 1.00 12.46 C +ATOM 2205 N ASP A 292 9.476 0.266 18.463 1.00 14.01 N +ATOM 2206 CA ASP A 292 10.093 -1.023 18.146 1.00 14.89 C +ATOM 2207 C ASP A 292 9.237 -2.026 17.365 1.00 15.07 C +ATOM 2208 O ASP A 292 9.777 -2.963 16.780 1.00 15.65 O +ATOM 2209 CB ASP A 292 10.773 -1.649 19.375 1.00 15.11 C +ATOM 2210 CG ASP A 292 9.798 -2.104 20.451 1.00 16.22 C +ATOM 2211 OD1 ASP A 292 8.615 -1.709 20.441 1.00 16.39 O +ATOM 2212 OD2 ASP A 292 10.247 -2.870 21.337 1.00 19.02 O +ATOM 2213 N ILE A 293 7.924 -1.818 17.333 1.00 15.32 N +ATOM 2214 CA ILE A 293 7.048 -2.653 16.501 1.00 15.61 C +ATOM 2215 C ILE A 293 6.465 -1.903 15.297 1.00 15.49 C +ATOM 2216 O ILE A 293 5.519 -2.382 14.657 1.00 15.59 O +ATOM 2217 CB ILE A 293 5.937 -3.380 17.326 1.00 15.66 C +ATOM 2218 CG1 ILE A 293 4.970 -2.379 17.980 1.00 16.21 C +ATOM 2219 CG2 ILE A 293 6.578 -4.320 18.354 1.00 15.96 C +ATOM 2220 CD1 ILE A 293 3.720 -3.017 18.589 1.00 16.33 C +ATOM 2221 N ALA A 294 7.044 -0.739 14.984 1.00 15.21 N +ATOM 2222 CA ALA A 294 6.650 0.034 13.802 1.00 14.96 C +ATOM 2223 C ALA A 294 7.361 -0.530 12.575 1.00 14.84 C +ATOM 2224 O ALA A 294 8.167 0.147 11.928 1.00 14.58 O +ATOM 2225 CB ALA A 294 6.965 1.521 13.981 1.00 15.09 C +ATOM 2226 N GLY A 295 7.062 -1.792 12.285 1.00 14.68 N +ATOM 2227 CA GLY A 295 7.671 -2.516 11.183 1.00 13.96 C +ATOM 2228 C GLY A 295 6.780 -3.662 10.752 1.00 13.83 C +ATOM 2229 O GLY A 295 7.268 -4.712 10.346 1.00 13.57 O +ATOM 2230 N GLY A 296 5.467 -3.453 10.849 1.00 13.75 N +ATOM 2231 CA GLY A 296 4.480 -4.446 10.424 1.00 13.72 C +ATOM 2232 C GLY A 296 4.338 -4.501 8.914 1.00 13.64 C +ATOM 2233 O GLY A 296 4.268 -3.466 8.247 1.00 13.41 O +ATOM 2234 N ARG A 297 4.283 -5.719 8.384 1.00 14.03 N +ATOM 2235 CA ARG A 297 4.253 -5.968 6.944 1.00 14.36 C +ATOM 2236 C ARG A 297 3.378 -7.187 6.633 1.00 15.23 C +ATOM 2237 O ARG A 297 3.128 -8.018 7.504 1.00 15.27 O +ATOM 2238 CB ARG A 297 5.675 -6.228 6.413 1.00 14.17 C +ATOM 2239 CG ARG A 297 6.703 -5.107 6.637 1.00 13.11 C +ATOM 2240 CD ARG A 297 6.354 -3.865 5.827 1.00 12.24 C +ATOM 2241 NE ARG A 297 7.383 -2.819 5.862 1.00 9.81 N +ATOM 2242 CZ ARG A 297 7.426 -1.814 6.738 1.00 10.51 C +ATOM 2243 NH1 ARG A 297 6.523 -1.708 7.709 1.00 9.75 N +ATOM 2244 NH2 ARG A 297 8.394 -0.908 6.651 1.00 8.63 N +ATOM 2245 N VAL A 298 2.921 -7.281 5.386 1.00 16.25 N +ATOM 2246 CA VAL A 298 2.251 -8.482 4.889 1.00 16.98 C +ATOM 2247 C VAL A 298 2.934 -8.974 3.608 1.00 17.43 C +ATOM 2248 O VAL A 298 3.198 -8.189 2.695 1.00 17.48 O +ATOM 2249 CB VAL A 298 0.710 -8.273 4.693 1.00 16.93 C +ATOM 2250 CG1 VAL A 298 0.403 -7.120 3.741 1.00 17.74 C +ATOM 2251 CG2 VAL A 298 0.030 -9.570 4.226 1.00 17.42 C +ATOM 2252 N ALA A 299 3.238 -10.267 3.564 1.00 18.18 N +ATOM 2253 CA ALA A 299 3.850 -10.874 2.387 1.00 18.98 C +ATOM 2254 C ALA A 299 2.831 -11.018 1.260 1.00 19.62 C +ATOM 2255 O ALA A 299 1.733 -11.548 1.464 1.00 19.77 O +ATOM 2256 CB ALA A 299 4.460 -12.222 2.738 1.00 18.91 C +ATOM 2257 N THR A 300 3.193 -10.518 0.080 1.00 20.42 N +ATOM 2258 CA THR A 300 2.338 -10.624 -1.108 1.00 21.23 C +ATOM 2259 C THR A 300 2.845 -11.730 -2.041 1.00 21.66 C +ATOM 2260 O THR A 300 2.246 -12.007 -3.083 1.00 21.90 O +ATOM 2261 CB THR A 300 2.246 -9.287 -1.873 1.00 21.16 C +ATOM 2262 OG1 THR A 300 3.555 -8.866 -2.274 1.00 21.74 O +ATOM 2263 CG2 THR A 300 1.612 -8.204 -1.001 1.00 21.44 C +ATOM 2264 N ALA A 301 3.960 -12.341 -1.650 1.00 22.00 N +ATOM 2265 CA ALA A 301 4.552 -13.478 -2.346 1.00 22.41 C +ATOM 2266 C ALA A 301 5.387 -14.259 -1.344 1.00 22.88 C +ATOM 2267 O ALA A 301 5.815 -13.706 -0.323 1.00 22.64 O +ATOM 2268 CB ALA A 301 5.418 -13.012 -3.512 1.00 22.40 C +ATOM 2269 N ASP A 302 5.605 -15.544 -1.624 1.00 23.17 N +ATOM 2270 CA ASP A 302 6.469 -16.374 -0.790 1.00 23.80 C +ATOM 2271 C ASP A 302 7.875 -15.785 -0.726 1.00 23.89 C +ATOM 2272 O ASP A 302 8.404 -15.313 -1.733 1.00 23.88 O +ATOM 2273 CB ASP A 302 6.527 -17.810 -1.320 1.00 23.92 C +ATOM 2274 CG ASP A 302 5.277 -18.614 -0.997 1.00 24.67 C +ATOM 2275 OD1 ASP A 302 4.242 -18.026 -0.617 1.00 25.21 O +ATOM 2276 OD2 ASP A 302 5.331 -19.853 -1.132 1.00 26.65 O +ATOM 2277 N ILE A 303 8.458 -15.794 0.470 1.00 24.35 N +ATOM 2278 CA ILE A 303 9.812 -15.290 0.686 1.00 24.60 C +ATOM 2279 C ILE A 303 10.590 -16.329 1.479 1.00 25.17 C +ATOM 2280 O ILE A 303 10.171 -16.721 2.570 1.00 24.90 O +ATOM 2281 CB ILE A 303 9.822 -13.953 1.483 1.00 24.57 C +ATOM 2282 CG1 ILE A 303 8.939 -12.895 0.809 1.00 24.35 C +ATOM 2283 CG2 ILE A 303 11.260 -13.441 1.665 1.00 24.37 C +ATOM 2284 CD1 ILE A 303 8.550 -11.738 1.721 1.00 24.45 C +ATOM 2285 N GLU A 304 11.717 -16.779 0.934 1.00 25.81 N +ATOM 2286 CA GLU A 304 12.593 -17.662 1.690 1.00 26.70 C +ATOM 2287 C GLU A 304 13.679 -16.854 2.392 1.00 26.72 C +ATOM 2288 O GLU A 304 14.357 -16.031 1.771 1.00 26.71 O +ATOM 2289 CB GLU A 304 13.189 -18.764 0.811 1.00 27.17 C +ATOM 2290 CG GLU A 304 13.653 -19.974 1.621 1.00 29.29 C +ATOM 2291 CD GLU A 304 13.811 -21.241 0.792 1.00 32.08 C +ATOM 2292 OE1 GLU A 304 14.107 -21.147 -0.422 1.00 33.10 O +ATOM 2293 OE2 GLU A 304 13.643 -22.339 1.367 1.00 33.40 O +ATOM 2294 N VAL A 305 13.807 -17.076 3.697 1.00 26.88 N +ATOM 2295 CA VAL A 305 14.783 -16.375 4.524 1.00 27.30 C +ATOM 2296 C VAL A 305 15.631 -17.389 5.288 1.00 27.53 C +ATOM 2297 O VAL A 305 15.184 -17.961 6.286 1.00 27.54 O +ATOM 2298 CB VAL A 305 14.111 -15.396 5.533 1.00 27.21 C +ATOM 2299 CG1 VAL A 305 15.164 -14.551 6.227 1.00 27.47 C +ATOM 2300 CG2 VAL A 305 13.096 -14.495 4.841 1.00 26.98 C +ATOM 2301 N GLU A 306 16.849 -17.609 4.798 1.00 28.02 N +ATOM 2302 CA GLU A 306 17.829 -18.499 5.437 1.00 28.42 C +ATOM 2303 C GLU A 306 17.257 -19.873 5.814 1.00 28.66 C +ATOM 2304 O GLU A 306 17.478 -20.368 6.922 1.00 28.89 O +ATOM 2305 CB GLU A 306 18.470 -17.809 6.654 1.00 28.41 C +ATOM 2306 CG GLU A 306 19.252 -16.549 6.305 1.00 28.19 C +ATOM 2307 CD GLU A 306 19.813 -15.844 7.525 1.00 28.67 C +ATOM 2308 OE1 GLU A 306 20.537 -16.492 8.311 1.00 29.16 O +ATOM 2309 OE2 GLU A 306 19.538 -14.635 7.691 1.00 28.30 O +ATOM 2310 N GLY A 307 16.519 -20.477 4.884 1.00 28.91 N +ATOM 2311 CA GLY A 307 15.936 -21.806 5.085 1.00 29.04 C +ATOM 2312 C GLY A 307 14.512 -21.814 5.617 1.00 29.23 C +ATOM 2313 O GLY A 307 13.846 -22.855 5.612 1.00 29.33 O +ATOM 2314 N GLN A 308 14.045 -20.657 6.083 1.00 29.10 N +ATOM 2315 CA GLN A 308 12.679 -20.510 6.576 1.00 29.26 C +ATOM 2316 C GLN A 308 11.814 -19.834 5.513 1.00 28.79 C +ATOM 2317 O GLN A 308 12.262 -18.901 4.842 1.00 28.97 O +ATOM 2318 CB GLN A 308 12.657 -19.709 7.885 1.00 29.32 C +ATOM 2319 CG GLN A 308 13.504 -20.315 9.009 1.00 30.23 C +ATOM 2320 CD GLN A 308 13.414 -19.540 10.318 1.00 30.41 C +ATOM 2321 OE1 GLN A 308 13.900 -18.409 10.428 1.00 32.15 O +ATOM 2322 NE2 GLN A 308 12.809 -20.161 11.326 1.00 31.35 N +ATOM 2323 N LEU A 309 10.582 -20.308 5.352 1.00 28.19 N +ATOM 2324 CA LEU A 309 9.682 -19.756 4.340 1.00 27.56 C +ATOM 2325 C LEU A 309 8.603 -18.868 4.945 1.00 27.02 C +ATOM 2326 O LEU A 309 7.841 -19.301 5.814 1.00 27.08 O +ATOM 2327 CB LEU A 309 9.036 -20.871 3.500 1.00 27.66 C +ATOM 2328 CG LEU A 309 8.104 -20.440 2.353 1.00 27.55 C +ATOM 2329 CD1 LEU A 309 8.871 -19.785 1.201 1.00 27.50 C +ATOM 2330 CD2 LEU A 309 7.286 -21.618 1.842 1.00 27.69 C +ATOM 2331 N ILE A 310 8.553 -17.622 4.483 1.00 26.13 N +ATOM 2332 CA ILE A 310 7.418 -16.751 4.751 1.00 25.41 C +ATOM 2333 C ILE A 310 6.457 -16.932 3.586 1.00 25.17 C +ATOM 2334 O ILE A 310 6.806 -16.663 2.437 1.00 25.02 O +ATOM 2335 CB ILE A 310 7.820 -15.263 4.862 1.00 25.28 C +ATOM 2336 CG1 ILE A 310 8.758 -15.036 6.053 1.00 24.94 C +ATOM 2337 CG2 ILE A 310 6.574 -14.384 4.985 1.00 25.02 C +ATOM 2338 CD1 ILE A 310 9.511 -13.706 6.004 1.00 25.29 C +ATOM 2339 N ARG A 311 5.251 -17.395 3.887 1.00 24.94 N +ATOM 2340 CA ARG A 311 4.247 -17.637 2.859 1.00 24.86 C +ATOM 2341 C ARG A 311 3.491 -16.357 2.538 1.00 24.37 C +ATOM 2342 O ARG A 311 3.331 -15.497 3.402 1.00 24.38 O +ATOM 2343 CB ARG A 311 3.273 -18.722 3.319 1.00 24.93 C +ATOM 2344 CG ARG A 311 3.928 -20.074 3.588 1.00 26.27 C +ATOM 2345 CD ARG A 311 2.971 -21.034 4.285 1.00 28.22 C +ATOM 2346 NE ARG A 311 1.764 -21.263 3.492 1.00 30.23 N +ATOM 2347 CZ ARG A 311 1.637 -22.206 2.561 1.00 31.00 C +ATOM 2348 NH1 ARG A 311 2.639 -23.036 2.294 1.00 31.96 N +ATOM 2349 NH2 ARG A 311 0.498 -22.319 1.894 1.00 31.26 N +ATOM 2350 N ALA A 312 3.034 -16.232 1.294 1.00 23.83 N +ATOM 2351 CA ALA A 312 2.154 -15.135 0.905 1.00 23.38 C +ATOM 2352 C ALA A 312 0.927 -15.114 1.812 1.00 23.11 C +ATOM 2353 O ALA A 312 0.362 -16.162 2.125 1.00 23.06 O +ATOM 2354 CB ALA A 312 1.740 -15.270 -0.549 1.00 23.43 C +ATOM 2355 N GLY A 313 0.544 -13.919 2.251 1.00 22.64 N +ATOM 2356 CA GLY A 313 -0.604 -13.746 3.140 1.00 22.08 C +ATOM 2357 C GLY A 313 -0.259 -13.755 4.617 1.00 21.59 C +ATOM 2358 O GLY A 313 -1.116 -13.481 5.456 1.00 21.82 O +ATOM 2359 N GLU A 314 0.989 -14.078 4.945 1.00 21.03 N +ATOM 2360 CA GLU A 314 1.439 -14.085 6.335 1.00 20.35 C +ATOM 2361 C GLU A 314 1.927 -12.708 6.771 1.00 19.46 C +ATOM 2362 O GLU A 314 2.524 -11.975 5.985 1.00 19.06 O +ATOM 2363 CB GLU A 314 2.551 -15.108 6.552 1.00 20.59 C +ATOM 2364 CG GLU A 314 2.070 -16.544 6.628 1.00 22.18 C +ATOM 2365 CD GLU A 314 3.124 -17.466 7.187 1.00 23.88 C +ATOM 2366 OE1 GLU A 314 4.189 -17.612 6.552 1.00 23.82 O +ATOM 2367 OE2 GLU A 314 2.884 -18.043 8.269 1.00 25.78 O +ATOM 2368 N GLY A 315 1.655 -12.374 8.030 1.00 18.67 N +ATOM 2369 CA GLY A 315 2.113 -11.125 8.622 1.00 17.40 C +ATOM 2370 C GLY A 315 3.523 -11.261 9.155 1.00 16.54 C +ATOM 2371 O GLY A 315 3.911 -12.322 9.646 1.00 16.78 O +ATOM 2372 N VAL A 316 4.285 -10.175 9.050 1.00 15.74 N +ATOM 2373 CA VAL A 316 5.671 -10.122 9.494 1.00 14.83 C +ATOM 2374 C VAL A 316 5.863 -8.794 10.230 1.00 14.51 C +ATOM 2375 O VAL A 316 5.460 -7.747 9.730 1.00 14.01 O +ATOM 2376 CB VAL A 316 6.658 -10.206 8.295 1.00 15.16 C +ATOM 2377 CG1 VAL A 316 8.107 -10.098 8.763 1.00 14.75 C +ATOM 2378 CG2 VAL A 316 6.455 -11.499 7.500 1.00 14.95 C +ATOM 2379 N ILE A 317 6.446 -8.846 11.424 1.00 13.87 N +ATOM 2380 CA ILE A 317 6.785 -7.626 12.161 1.00 13.61 C +ATOM 2381 C ILE A 317 8.294 -7.564 12.354 1.00 13.07 C +ATOM 2382 O ILE A 317 8.891 -8.440 12.984 1.00 12.98 O +ATOM 2383 CB ILE A 317 6.069 -7.542 13.539 1.00 13.59 C +ATOM 2384 CG1 ILE A 317 4.550 -7.641 13.367 1.00 14.02 C +ATOM 2385 CG2 ILE A 317 6.442 -6.242 14.273 1.00 14.02 C +ATOM 2386 CD1 ILE A 317 3.795 -7.926 14.663 1.00 13.84 C +ATOM 2387 N VAL A 318 8.906 -6.528 11.789 1.00 12.45 N +ATOM 2388 CA VAL A 318 10.332 -6.293 11.960 1.00 12.08 C +ATOM 2389 C VAL A 318 10.533 -5.540 13.273 1.00 11.80 C +ATOM 2390 O VAL A 318 10.194 -4.359 13.382 1.00 11.53 O +ATOM 2391 CB VAL A 318 10.922 -5.513 10.760 1.00 11.98 C +ATOM 2392 CG1 VAL A 318 12.427 -5.332 10.919 1.00 11.93 C +ATOM 2393 CG2 VAL A 318 10.606 -6.246 9.455 1.00 12.41 C +ATOM 2394 N VAL A 319 11.070 -6.239 14.269 1.00 11.66 N +ATOM 2395 CA VAL A 319 11.182 -5.701 15.623 1.00 11.36 C +ATOM 2396 C VAL A 319 12.549 -5.053 15.809 1.00 11.47 C +ATOM 2397 O VAL A 319 13.545 -5.727 16.077 1.00 11.66 O +ATOM 2398 CB VAL A 319 10.928 -6.786 16.717 1.00 11.41 C +ATOM 2399 CG1 VAL A 319 10.811 -6.133 18.098 1.00 11.12 C +ATOM 2400 CG2 VAL A 319 9.671 -7.596 16.397 1.00 11.11 C +ATOM 2401 N ASN A 320 12.588 -3.733 15.664 1.00 11.67 N +ATOM 2402 CA ASN A 320 13.857 -3.021 15.651 1.00 11.60 C +ATOM 2403 C ASN A 320 14.573 -2.906 16.998 1.00 11.69 C +ATOM 2404 O ASN A 320 15.783 -2.704 17.021 1.00 11.75 O +ATOM 2405 CB ASN A 320 13.738 -1.663 14.936 1.00 11.32 C +ATOM 2406 CG ASN A 320 12.743 -0.731 15.596 1.00 11.50 C +ATOM 2407 OD1 ASN A 320 12.955 -0.267 16.723 1.00 10.98 O +ATOM 2408 ND2 ASN A 320 11.659 -0.427 14.885 1.00 10.41 N +ATOM 2409 N SER A 321 13.849 -3.046 18.112 1.00 11.81 N +ATOM 2410 CA SER A 321 14.511 -3.094 19.419 1.00 11.69 C +ATOM 2411 C SER A 321 15.371 -4.343 19.518 1.00 11.80 C +ATOM 2412 O SER A 321 16.547 -4.254 19.846 1.00 11.82 O +ATOM 2413 CB SER A 321 13.518 -3.039 20.583 1.00 11.48 C +ATOM 2414 OG SER A 321 12.547 -4.062 20.475 1.00 10.81 O +ATOM 2415 N ILE A 322 14.777 -5.496 19.215 1.00 12.03 N +ATOM 2416 CA ILE A 322 15.504 -6.769 19.218 1.00 11.99 C +ATOM 2417 C ILE A 322 16.668 -6.733 18.220 1.00 11.81 C +ATOM 2418 O ILE A 322 17.793 -7.107 18.558 1.00 11.82 O +ATOM 2419 CB ILE A 322 14.562 -7.964 18.921 1.00 12.08 C +ATOM 2420 CG1 ILE A 322 13.515 -8.102 20.037 1.00 12.41 C +ATOM 2421 CG2 ILE A 322 15.365 -9.259 18.761 1.00 12.29 C +ATOM 2422 CD1 ILE A 322 12.409 -9.101 19.736 1.00 12.16 C +ATOM 2423 N ALA A 323 16.390 -6.261 17.003 1.00 11.50 N +ATOM 2424 CA ALA A 323 17.408 -6.136 15.955 1.00 11.45 C +ATOM 2425 C ALA A 323 18.576 -5.234 16.363 1.00 11.49 C +ATOM 2426 O ALA A 323 19.726 -5.489 15.995 1.00 11.50 O +ATOM 2427 CB ALA A 323 16.771 -5.641 14.653 1.00 11.31 C +ATOM 2428 N ASN A 324 18.273 -4.181 17.123 1.00 11.43 N +ATOM 2429 CA ASN A 324 19.291 -3.257 17.629 1.00 11.71 C +ATOM 2430 C ASN A 324 20.130 -3.827 18.769 1.00 12.19 C +ATOM 2431 O ASN A 324 21.120 -3.220 19.175 1.00 12.32 O +ATOM 2432 CB ASN A 324 18.648 -1.935 18.068 1.00 11.26 C +ATOM 2433 CG ASN A 324 18.340 -1.026 16.900 1.00 10.99 C +ATOM 2434 OD1 ASN A 324 18.764 -1.285 15.772 1.00 9.98 O +ATOM 2435 ND2 ASN A 324 17.606 0.055 17.164 1.00 10.97 N +ATOM 2436 N ARG A 325 19.711 -4.982 19.284 1.00 13.22 N +ATOM 2437 CA ARG A 325 20.452 -5.694 20.325 1.00 13.72 C +ATOM 2438 C ARG A 325 21.157 -6.933 19.754 1.00 14.17 C +ATOM 2439 O ARG A 325 21.451 -7.884 20.485 1.00 14.30 O +ATOM 2440 CB ARG A 325 19.521 -6.092 21.482 1.00 13.97 C +ATOM 2441 CG ARG A 325 18.752 -4.938 22.133 1.00 14.85 C +ATOM 2442 CD ARG A 325 19.668 -3.817 22.590 1.00 15.53 C +ATOM 2443 NE ARG A 325 18.937 -2.792 23.336 1.00 15.69 N +ATOM 2444 CZ ARG A 325 18.805 -2.777 24.657 1.00 16.03 C +ATOM 2445 NH1 ARG A 325 19.361 -3.729 25.396 1.00 16.31 N +ATOM 2446 NH2 ARG A 325 18.120 -1.805 25.242 1.00 15.67 N +ATOM 2447 N ASP A 326 21.417 -6.904 18.447 1.00 14.49 N +ATOM 2448 CA ASP A 326 22.144 -7.960 17.743 1.00 15.06 C +ATOM 2449 C ASP A 326 23.638 -7.820 18.033 1.00 15.61 C +ATOM 2450 O ASP A 326 24.298 -6.912 17.525 1.00 15.78 O +ATOM 2451 CB ASP A 326 21.865 -7.868 16.233 1.00 15.03 C +ATOM 2452 CG ASP A 326 22.383 -9.074 15.444 1.00 15.76 C +ATOM 2453 OD1 ASP A 326 23.352 -9.733 15.881 1.00 15.47 O +ATOM 2454 OD2 ASP A 326 21.820 -9.347 14.360 1.00 15.12 O +ATOM 2455 N GLY A 327 24.158 -8.724 18.861 1.00 16.17 N +ATOM 2456 CA GLY A 327 25.553 -8.693 19.301 1.00 16.77 C +ATOM 2457 C GLY A 327 26.607 -8.895 18.224 1.00 17.20 C +ATOM 2458 O GLY A 327 27.793 -8.628 18.456 1.00 17.51 O +ATOM 2459 N THR A 328 26.186 -9.359 17.048 1.00 17.49 N +ATOM 2460 CA THR A 328 27.096 -9.499 15.901 1.00 17.82 C +ATOM 2461 C THR A 328 27.349 -8.156 15.215 1.00 17.70 C +ATOM 2462 O THR A 328 28.265 -8.027 14.394 1.00 17.81 O +ATOM 2463 CB THR A 328 26.587 -10.531 14.857 1.00 18.04 C +ATOM 2464 OG1 THR A 328 25.419 -10.025 14.196 1.00 18.57 O +ATOM 2465 CG2 THR A 328 26.261 -11.866 15.523 1.00 18.17 C +ATOM 2466 N VAL A 329 26.534 -7.160 15.558 1.00 17.39 N +ATOM 2467 CA VAL A 329 26.647 -5.822 14.984 1.00 16.99 C +ATOM 2468 C VAL A 329 27.092 -4.836 16.061 1.00 16.86 C +ATOM 2469 O VAL A 329 27.951 -3.988 15.816 1.00 16.77 O +ATOM 2470 CB VAL A 329 25.307 -5.360 14.340 1.00 16.99 C +ATOM 2471 CG1 VAL A 329 25.448 -3.986 13.701 1.00 16.56 C +ATOM 2472 CG2 VAL A 329 24.834 -6.377 13.309 1.00 17.16 C +ATOM 2473 N TYR A 330 26.511 -4.966 17.250 1.00 17.20 N +ATOM 2474 CA TYR A 330 26.840 -4.106 18.386 1.00 17.47 C +ATOM 2475 C TYR A 330 27.390 -4.922 19.546 1.00 17.96 C +ATOM 2476 O TYR A 330 26.658 -5.634 20.228 1.00 17.64 O +ATOM 2477 CB TYR A 330 25.626 -3.277 18.819 1.00 16.99 C +ATOM 2478 CG TYR A 330 25.003 -2.534 17.664 1.00 16.51 C +ATOM 2479 CD1 TYR A 330 25.599 -1.382 17.149 1.00 15.47 C +ATOM 2480 CD2 TYR A 330 23.838 -3.004 17.064 1.00 16.28 C +ATOM 2481 CE1 TYR A 330 25.036 -0.705 16.066 1.00 15.45 C +ATOM 2482 CE2 TYR A 330 23.270 -2.339 15.980 1.00 15.89 C +ATOM 2483 CZ TYR A 330 23.874 -1.194 15.489 1.00 15.53 C +ATOM 2484 OH TYR A 330 23.310 -0.541 14.419 1.00 15.28 O +ATOM 2485 N GLU A 331 28.699 -4.809 19.733 1.00 18.98 N +ATOM 2486 CA GLU A 331 29.439 -5.489 20.785 1.00 20.57 C +ATOM 2487 C GLU A 331 28.829 -5.178 22.156 1.00 20.46 C +ATOM 2488 O GLU A 331 28.642 -4.009 22.500 1.00 20.65 O +ATOM 2489 CB GLU A 331 30.890 -5.016 20.704 1.00 20.57 C +ATOM 2490 CG GLU A 331 31.850 -5.601 21.704 1.00 22.48 C +ATOM 2491 CD GLU A 331 33.286 -5.201 21.401 1.00 22.66 C +ATOM 2492 OE1 GLU A 331 33.763 -5.481 20.278 1.00 26.09 O +ATOM 2493 OE2 GLU A 331 33.942 -4.612 22.290 1.00 26.26 O +ATOM 2494 N ASP A 332 28.531 -6.232 22.921 1.00 20.78 N +ATOM 2495 CA ASP A 332 27.762 -6.139 24.179 1.00 20.99 C +ATOM 2496 C ASP A 332 26.543 -5.249 23.993 1.00 20.42 C +ATOM 2497 O ASP A 332 26.495 -4.130 24.520 1.00 20.34 O +ATOM 2498 CB ASP A 332 28.614 -5.621 25.329 1.00 21.56 C +ATOM 2499 CG ASP A 332 29.964 -6.257 25.362 1.00 23.86 C +ATOM 2500 OD1 ASP A 332 30.053 -7.475 25.644 1.00 25.99 O +ATOM 2501 OD2 ASP A 332 30.932 -5.530 25.081 1.00 26.72 O +ATOM 2502 N PRO A 333 25.549 -5.752 23.248 1.00 19.96 N +ATOM 2503 CA PRO A 333 24.453 -4.926 22.748 1.00 19.66 C +ATOM 2504 C PRO A 333 23.586 -4.311 23.846 1.00 19.66 C +ATOM 2505 O PRO A 333 23.004 -3.244 23.640 1.00 19.27 O +ATOM 2506 CB PRO A 333 23.631 -5.913 21.916 1.00 19.41 C +ATOM 2507 CG PRO A 333 23.960 -7.262 22.485 1.00 19.70 C +ATOM 2508 CD PRO A 333 25.400 -7.166 22.852 1.00 19.94 C +ATOM 2509 N ASP A 334 23.512 -4.976 24.996 1.00 19.77 N +ATOM 2510 CA ASP A 334 22.623 -4.554 26.085 1.00 20.10 C +ATOM 2511 C ASP A 334 23.244 -3.519 27.027 1.00 20.03 C +ATOM 2512 O ASP A 334 22.610 -3.089 27.995 1.00 20.25 O +ATOM 2513 CB ASP A 334 22.118 -5.772 26.868 1.00 20.23 C +ATOM 2514 CG ASP A 334 21.319 -6.738 26.006 1.00 20.98 C +ATOM 2515 OD1 ASP A 334 20.718 -6.314 24.994 1.00 21.84 O +ATOM 2516 OD2 ASP A 334 21.288 -7.938 26.344 1.00 23.40 O +ATOM 2517 N ALA A 335 24.477 -3.119 26.730 1.00 20.03 N +ATOM 2518 CA ALA A 335 25.164 -2.068 27.474 1.00 19.80 C +ATOM 2519 C ALA A 335 25.030 -0.721 26.769 1.00 19.73 C +ATOM 2520 O ALA A 335 25.317 -0.605 25.573 1.00 19.72 O +ATOM 2521 CB ALA A 335 26.634 -2.420 27.648 1.00 19.86 C +ATOM 2522 N LEU A 336 24.585 0.293 27.507 1.00 19.28 N +ATOM 2523 CA LEU A 336 24.614 1.654 26.994 1.00 19.05 C +ATOM 2524 C LEU A 336 26.064 2.113 26.933 1.00 19.02 C +ATOM 2525 O LEU A 336 26.797 2.007 27.920 1.00 19.03 O +ATOM 2526 CB LEU A 336 23.797 2.602 27.877 1.00 18.95 C +ATOM 2527 CG LEU A 336 23.745 4.073 27.439 1.00 19.23 C +ATOM 2528 CD1 LEU A 336 22.768 4.275 26.281 1.00 18.40 C +ATOM 2529 CD2 LEU A 336 23.379 4.980 28.616 1.00 18.86 C +ATOM 2530 N ASP A 337 26.474 2.603 25.766 1.00 18.63 N +ATOM 2531 CA ASP A 337 27.823 3.127 25.571 1.00 18.88 C +ATOM 2532 C ASP A 337 27.769 4.298 24.605 1.00 19.00 C +ATOM 2533 O ASP A 337 27.750 4.107 23.391 1.00 18.97 O +ATOM 2534 CB ASP A 337 28.775 2.030 25.061 1.00 18.81 C +ATOM 2535 CG ASP A 337 30.197 2.535 24.813 1.00 18.99 C +ATOM 2536 OD1 ASP A 337 30.494 3.718 25.085 1.00 18.00 O +ATOM 2537 OD2 ASP A 337 31.030 1.734 24.334 1.00 20.02 O +ATOM 2538 N ILE A 338 27.757 5.513 25.152 1.00 19.33 N +ATOM 2539 CA ILE A 338 27.654 6.731 24.340 1.00 19.70 C +ATOM 2540 C ILE A 338 28.874 6.962 23.443 1.00 19.91 C +ATOM 2541 O ILE A 338 28.836 7.794 22.530 1.00 20.09 O +ATOM 2542 CB ILE A 338 27.369 7.986 25.203 1.00 19.63 C +ATOM 2543 CG1 ILE A 338 28.515 8.240 26.199 1.00 19.92 C +ATOM 2544 CG2 ILE A 338 26.011 7.843 25.901 1.00 19.96 C +ATOM 2545 CD1 ILE A 338 28.652 9.685 26.643 1.00 21.22 C +ATOM 2546 N HIS A 339 29.943 6.212 23.699 1.00 20.20 N +ATOM 2547 CA HIS A 339 31.164 6.301 22.901 1.00 20.45 C +ATOM 2548 C HIS A 339 31.186 5.325 21.723 1.00 20.25 C +ATOM 2549 O HIS A 339 32.005 5.474 20.817 1.00 20.29 O +ATOM 2550 CB HIS A 339 32.404 6.095 23.782 1.00 20.71 C +ATOM 2551 CG HIS A 339 32.564 7.132 24.848 1.00 21.45 C +ATOM 2552 ND1 HIS A 339 32.055 6.977 26.119 1.00 22.73 N +ATOM 2553 CD2 HIS A 339 33.170 8.342 24.830 1.00 22.27 C +ATOM 2554 CE1 HIS A 339 32.346 8.043 26.841 1.00 23.04 C +ATOM 2555 NE2 HIS A 339 33.024 8.886 26.083 1.00 23.08 N +ATOM 2556 N ARG A 340 30.290 4.337 21.726 1.00 20.11 N +ATOM 2557 CA ARG A 340 30.240 3.358 20.633 1.00 19.92 C +ATOM 2558 C ARG A 340 29.733 3.995 19.335 1.00 19.87 C +ATOM 2559 O ARG A 340 29.140 5.076 19.352 1.00 19.75 O +ATOM 2560 CB ARG A 340 29.371 2.144 20.999 1.00 20.07 C +ATOM 2561 CG ARG A 340 27.874 2.341 20.754 1.00 19.62 C +ATOM 2562 CD ARG A 340 27.127 1.025 20.580 1.00 19.33 C +ATOM 2563 NE ARG A 340 26.883 0.344 21.856 1.00 19.06 N +ATOM 2564 CZ ARG A 340 27.365 -0.855 22.174 1.00 18.62 C +ATOM 2565 NH1 ARG A 340 28.121 -1.525 21.309 1.00 18.13 N +ATOM 2566 NH2 ARG A 340 27.088 -1.387 23.358 1.00 18.72 N +ATOM 2567 N SER A 341 29.980 3.322 18.216 1.00 19.64 N +ATOM 2568 CA SER A 341 29.308 3.663 16.969 1.00 19.58 C +ATOM 2569 C SER A 341 27.985 2.907 16.936 1.00 18.82 C +ATOM 2570 O SER A 341 27.958 1.679 16.847 1.00 18.80 O +ATOM 2571 CB SER A 341 30.170 3.310 15.758 1.00 19.90 C +ATOM 2572 OG SER A 341 29.485 3.611 14.548 1.00 21.27 O +ATOM 2573 N ALA A 342 26.891 3.651 17.056 1.00 18.29 N +ATOM 2574 CA ALA A 342 25.554 3.080 16.955 1.00 17.62 C +ATOM 2575 C ALA A 342 25.023 3.256 15.534 1.00 17.29 C +ATOM 2576 O ALA A 342 23.823 3.112 15.275 1.00 17.01 O +ATOM 2577 CB ALA A 342 24.625 3.731 17.961 1.00 17.61 C +ATOM 2578 N ARG A 343 25.926 3.565 14.608 1.00 16.69 N +ATOM 2579 CA ARG A 343 25.552 3.702 13.207 1.00 16.15 C +ATOM 2580 C ARG A 343 24.971 2.391 12.665 1.00 15.35 C +ATOM 2581 O ARG A 343 25.284 1.303 13.166 1.00 15.05 O +ATOM 2582 CB ARG A 343 26.741 4.224 12.383 1.00 16.55 C +ATOM 2583 CG ARG A 343 27.116 5.675 12.767 1.00 16.51 C +ATOM 2584 CD ARG A 343 28.253 6.279 11.946 1.00 17.01 C +ATOM 2585 NE ARG A 343 27.864 6.551 10.563 1.00 18.05 N +ATOM 2586 CZ ARG A 343 28.151 5.758 9.534 1.00 18.16 C +ATOM 2587 NH1 ARG A 343 28.841 4.637 9.722 1.00 18.35 N +ATOM 2588 NH2 ARG A 343 27.747 6.088 8.315 1.00 18.30 N +ATOM 2589 N HIS A 344 24.085 2.515 11.677 1.00 14.37 N +ATOM 2590 CA HIS A 344 23.379 1.387 11.046 1.00 13.68 C +ATOM 2591 C HIS A 344 22.215 0.836 11.884 1.00 12.73 C +ATOM 2592 O HIS A 344 21.604 -0.166 11.510 1.00 12.28 O +ATOM 2593 CB HIS A 344 24.337 0.256 10.614 1.00 13.98 C +ATOM 2594 CG HIS A 344 25.616 0.742 9.998 1.00 15.96 C +ATOM 2595 ND1 HIS A 344 25.650 1.507 8.853 1.00 17.20 N +ATOM 2596 CD2 HIS A 344 26.908 0.565 10.370 1.00 17.57 C +ATOM 2597 CE1 HIS A 344 26.905 1.782 8.545 1.00 18.55 C +ATOM 2598 NE2 HIS A 344 27.689 1.223 9.450 1.00 18.07 N +ATOM 2599 N HIS A 345 21.887 1.494 12.997 1.00 11.53 N +ATOM 2600 CA HIS A 345 20.779 1.030 13.838 1.00 11.09 C +ATOM 2601 C HIS A 345 19.442 1.165 13.107 1.00 10.83 C +ATOM 2602 O HIS A 345 19.330 1.915 12.133 1.00 10.45 O +ATOM 2603 CB HIS A 345 20.756 1.750 15.195 1.00 10.86 C +ATOM 2604 CG HIS A 345 20.361 3.191 15.107 1.00 11.14 C +ATOM 2605 ND1 HIS A 345 19.051 3.590 14.954 1.00 10.92 N +ATOM 2606 CD2 HIS A 345 21.099 4.324 15.136 1.00 10.74 C +ATOM 2607 CE1 HIS A 345 18.999 4.909 14.894 1.00 11.26 C +ATOM 2608 NE2 HIS A 345 20.227 5.379 15.009 1.00 11.63 N +ATOM 2609 N LEU A 346 18.447 0.421 13.581 1.00 10.48 N +ATOM 2610 CA LEU A 346 17.147 0.344 12.930 1.00 10.29 C +ATOM 2611 C LEU A 346 16.026 1.053 13.688 1.00 10.09 C +ATOM 2612 O LEU A 346 14.849 0.803 13.427 1.00 10.13 O +ATOM 2613 CB LEU A 346 16.774 -1.121 12.705 1.00 10.55 C +ATOM 2614 CG LEU A 346 17.598 -1.818 11.621 1.00 10.34 C +ATOM 2615 CD1 LEU A 346 17.640 -3.302 11.893 1.00 10.65 C +ATOM 2616 CD2 LEU A 346 17.022 -1.516 10.244 1.00 10.23 C +ATOM 2617 N ALA A 347 16.378 1.952 14.607 1.00 9.89 N +ATOM 2618 CA ALA A 347 15.356 2.666 15.377 1.00 9.50 C +ATOM 2619 C ALA A 347 14.420 3.469 14.478 1.00 9.36 C +ATOM 2620 O ALA A 347 13.262 3.681 14.836 1.00 9.25 O +ATOM 2621 CB ALA A 347 15.981 3.568 16.428 1.00 9.49 C +ATOM 2622 N PHE A 348 14.936 3.904 13.326 1.00 9.12 N +ATOM 2623 CA PHE A 348 14.177 4.669 12.327 1.00 9.01 C +ATOM 2624 C PHE A 348 13.748 3.808 11.127 1.00 9.04 C +ATOM 2625 O PHE A 348 13.298 4.337 10.098 1.00 9.17 O +ATOM 2626 CB PHE A 348 15.015 5.842 11.799 1.00 8.94 C +ATOM 2627 CG PHE A 348 15.317 6.920 12.820 1.00 9.05 C +ATOM 2628 CD1 PHE A 348 14.297 7.612 13.466 1.00 9.33 C +ATOM 2629 CD2 PHE A 348 16.639 7.280 13.083 1.00 9.71 C +ATOM 2630 CE1 PHE A 348 14.593 8.637 14.381 1.00 7.92 C +ATOM 2631 CE2 PHE A 348 16.946 8.294 13.987 1.00 9.23 C +ATOM 2632 CZ PHE A 348 15.914 8.977 14.637 1.00 9.25 C +ATOM 2633 N GLY A 349 13.884 2.490 11.248 1.00 8.99 N +ATOM 2634 CA GLY A 349 13.590 1.588 10.129 1.00 9.34 C +ATOM 2635 C GLY A 349 14.682 1.623 9.066 1.00 9.77 C +ATOM 2636 O GLY A 349 15.820 1.997 9.344 1.00 9.53 O +ATOM 2637 N PHE A 350 14.316 1.244 7.842 1.00 10.12 N +ATOM 2638 CA PHE A 350 15.248 1.116 6.723 1.00 10.53 C +ATOM 2639 C PHE A 350 14.449 1.026 5.434 1.00 10.50 C +ATOM 2640 O PHE A 350 13.391 0.407 5.405 1.00 10.49 O +ATOM 2641 CB PHE A 350 16.104 -0.161 6.851 1.00 10.70 C +ATOM 2642 CG PHE A 350 16.974 -0.436 5.642 1.00 11.89 C +ATOM 2643 CD1 PHE A 350 16.487 -1.184 4.567 1.00 12.65 C +ATOM 2644 CD2 PHE A 350 18.267 0.070 5.571 1.00 13.17 C +ATOM 2645 CE1 PHE A 350 17.279 -1.425 3.441 1.00 13.43 C +ATOM 2646 CE2 PHE A 350 19.071 -0.173 4.452 1.00 13.14 C +ATOM 2647 CZ PHE A 350 18.573 -0.917 3.385 1.00 12.36 C +ATOM 2648 N GLY A 351 14.976 1.627 4.371 1.00 10.61 N +ATOM 2649 CA GLY A 351 14.366 1.510 3.053 1.00 11.08 C +ATOM 2650 C GLY A 351 13.403 2.637 2.754 1.00 11.30 C +ATOM 2651 O GLY A 351 13.573 3.762 3.233 1.00 11.16 O +ATOM 2652 N VAL A 352 12.384 2.338 1.958 1.00 11.60 N +ATOM 2653 CA VAL A 352 11.497 3.394 1.458 1.00 12.14 C +ATOM 2654 C VAL A 352 10.677 4.095 2.555 1.00 11.54 C +ATOM 2655 O VAL A 352 10.396 5.289 2.442 1.00 11.88 O +ATOM 2656 CB VAL A 352 10.620 2.927 0.265 1.00 12.35 C +ATOM 2657 CG1 VAL A 352 11.507 2.527 -0.920 1.00 13.93 C +ATOM 2658 CG2 VAL A 352 9.687 1.789 0.663 1.00 13.07 C +ATOM 2659 N HIS A 353 10.339 3.363 3.617 1.00 11.13 N +ATOM 2660 CA HIS A 353 9.572 3.911 4.748 1.00 10.88 C +ATOM 2661 C HIS A 353 10.441 4.418 5.901 1.00 10.55 C +ATOM 2662 O HIS A 353 9.917 4.768 6.968 1.00 10.56 O +ATOM 2663 CB HIS A 353 8.578 2.879 5.289 1.00 10.57 C +ATOM 2664 CG HIS A 353 7.463 2.557 4.346 1.00 11.38 C +ATOM 2665 ND1 HIS A 353 6.359 3.368 4.199 1.00 10.45 N +ATOM 2666 CD2 HIS A 353 7.279 1.513 3.505 1.00 11.58 C +ATOM 2667 CE1 HIS A 353 5.539 2.834 3.310 1.00 12.20 C +ATOM 2668 NE2 HIS A 353 6.077 1.712 2.868 1.00 11.05 N +ATOM 2669 N GLN A 354 11.757 4.465 5.698 1.00 10.11 N +ATOM 2670 CA GLN A 354 12.664 4.970 6.736 1.00 9.94 C +ATOM 2671 C GLN A 354 12.202 6.343 7.235 1.00 9.68 C +ATOM 2672 O GLN A 354 11.802 7.194 6.443 1.00 9.35 O +ATOM 2673 CB GLN A 354 14.098 5.040 6.213 1.00 10.08 C +ATOM 2674 CG GLN A 354 15.139 5.414 7.260 1.00 10.92 C +ATOM 2675 CD GLN A 354 16.545 5.294 6.721 1.00 11.97 C +ATOM 2676 OE1 GLN A 354 16.994 4.204 6.369 1.00 12.41 O +ATOM 2677 NE2 GLN A 354 17.242 6.417 6.634 1.00 12.67 N +ATOM 2678 N CYS A 355 12.262 6.537 8.551 1.00 9.52 N +ATOM 2679 CA CYS A 355 11.692 7.711 9.220 1.00 9.70 C +ATOM 2680 C CYS A 355 11.934 9.036 8.495 1.00 10.09 C +ATOM 2681 O CYS A 355 13.078 9.438 8.304 1.00 10.36 O +ATOM 2682 CB CYS A 355 12.234 7.807 10.649 1.00 9.41 C +ATOM 2683 SG CYS A 355 11.624 9.226 11.546 1.00 9.21 S +ATOM 2684 N LEU A 356 10.842 9.697 8.110 1.00 10.59 N +ATOM 2685 CA LEU A 356 10.880 11.019 7.472 1.00 11.27 C +ATOM 2686 C LEU A 356 11.452 12.079 8.418 1.00 10.69 C +ATOM 2687 O LEU A 356 12.194 12.971 7.998 1.00 10.75 O +ATOM 2688 CB LEU A 356 9.462 11.433 7.037 1.00 11.48 C +ATOM 2689 CG LEU A 356 9.257 12.791 6.346 1.00 12.44 C +ATOM 2690 CD1 LEU A 356 9.734 12.751 4.907 1.00 14.19 C +ATOM 2691 CD2 LEU A 356 7.799 13.221 6.410 1.00 12.36 C +ATOM 2692 N GLY A 357 11.102 11.974 9.696 1.00 10.39 N +ATOM 2693 CA GLY A 357 11.467 13.001 10.664 1.00 10.16 C +ATOM 2694 C GLY A 357 12.781 12.777 11.390 1.00 9.96 C +ATOM 2695 O GLY A 357 13.103 13.517 12.327 1.00 10.13 O +ATOM 2696 N GLN A 358 13.552 11.779 10.964 1.00 9.69 N +ATOM 2697 CA GLN A 358 14.723 11.339 11.747 1.00 9.92 C +ATOM 2698 C GLN A 358 15.713 12.458 12.061 1.00 9.64 C +ATOM 2699 O GLN A 358 16.232 12.535 13.175 1.00 9.67 O +ATOM 2700 CB GLN A 358 15.428 10.141 11.098 1.00 9.69 C +ATOM 2701 CG GLN A 358 16.021 10.392 9.718 1.00 9.89 C +ATOM 2702 CD GLN A 358 16.575 9.132 9.076 1.00 11.00 C +ATOM 2703 OE1 GLN A 358 16.492 8.958 7.858 1.00 14.35 O +ATOM 2704 NE2 GLN A 358 17.141 8.250 9.885 1.00 12.49 N +ATOM 2705 N ASN A 359 15.962 13.334 11.090 1.00 9.55 N +ATOM 2706 CA ASN A 359 16.893 14.437 11.317 1.00 9.98 C +ATOM 2707 C ASN A 359 16.328 15.581 12.154 1.00 9.84 C +ATOM 2708 O ASN A 359 17.077 16.291 12.832 1.00 9.76 O +ATOM 2709 CB ASN A 359 17.501 14.914 10.000 1.00 9.95 C +ATOM 2710 CG ASN A 359 18.475 13.906 9.439 1.00 10.85 C +ATOM 2711 OD1 ASN A 359 19.243 13.298 10.187 1.00 10.99 O +ATOM 2712 ND2 ASN A 359 18.438 13.700 8.130 1.00 11.32 N +ATOM 2713 N LEU A 360 15.010 15.744 12.123 1.00 9.87 N +ATOM 2714 CA LEU A 360 14.343 16.655 13.053 1.00 10.10 C +ATOM 2715 C LEU A 360 14.453 16.120 14.482 1.00 10.07 C +ATOM 2716 O LEU A 360 14.763 16.869 15.411 1.00 9.97 O +ATOM 2717 CB LEU A 360 12.872 16.867 12.677 1.00 9.93 C +ATOM 2718 CG LEU A 360 12.045 17.745 13.629 1.00 10.17 C +ATOM 2719 CD1 LEU A 360 12.676 19.128 13.837 1.00 10.13 C +ATOM 2720 CD2 LEU A 360 10.611 17.869 13.135 1.00 10.36 C +ATOM 2721 N ALA A 361 14.203 14.825 14.652 1.00 10.17 N +ATOM 2722 CA ALA A 361 14.319 14.191 15.963 1.00 10.18 C +ATOM 2723 C ALA A 361 15.737 14.284 16.517 1.00 10.29 C +ATOM 2724 O ALA A 361 15.927 14.514 17.715 1.00 10.13 O +ATOM 2725 CB ALA A 361 13.865 12.731 15.896 1.00 10.10 C +ATOM 2726 N ARG A 362 16.727 14.100 15.646 1.00 10.35 N +ATOM 2727 CA ARG A 362 18.132 14.213 16.048 1.00 10.52 C +ATOM 2728 C ARG A 362 18.482 15.616 16.533 1.00 10.68 C +ATOM 2729 O ARG A 362 19.129 15.780 17.578 1.00 10.44 O +ATOM 2730 CB ARG A 362 19.046 13.793 14.902 1.00 10.64 C +ATOM 2731 CG ARG A 362 19.136 12.291 14.734 1.00 10.64 C +ATOM 2732 CD ARG A 362 19.821 11.938 13.424 1.00 12.23 C +ATOM 2733 NE ARG A 362 20.049 10.501 13.310 1.00 11.59 N +ATOM 2734 CZ ARG A 362 19.990 9.825 12.168 1.00 12.68 C +ATOM 2735 NH1 ARG A 362 19.704 10.460 11.039 1.00 13.18 N +ATOM 2736 NH2 ARG A 362 20.213 8.516 12.157 1.00 11.51 N +ATOM 2737 N LEU A 363 18.047 16.622 15.778 1.00 10.81 N +ATOM 2738 CA LEU A 363 18.251 18.017 16.165 1.00 11.14 C +ATOM 2739 C LEU A 363 17.603 18.314 17.511 1.00 11.28 C +ATOM 2740 O LEU A 363 18.250 18.870 18.404 1.00 11.29 O +ATOM 2741 CB LEU A 363 17.712 18.978 15.092 1.00 11.21 C +ATOM 2742 CG LEU A 363 17.690 20.470 15.463 1.00 11.35 C +ATOM 2743 CD1 LEU A 363 19.110 21.042 15.618 1.00 11.30 C +ATOM 2744 CD2 LEU A 363 16.894 21.267 14.440 1.00 11.22 C +ATOM 2745 N GLU A 364 16.328 17.947 17.649 1.00 11.29 N +ATOM 2746 CA GLU A 364 15.583 18.202 18.879 1.00 11.71 C +ATOM 2747 C GLU A 364 16.263 17.582 20.092 1.00 11.88 C +ATOM 2748 O GLU A 364 16.423 18.244 21.115 1.00 11.90 O +ATOM 2749 CB GLU A 364 14.135 17.706 18.762 1.00 11.79 C +ATOM 2750 CG GLU A 364 13.263 18.565 17.850 1.00 11.61 C +ATOM 2751 CD GLU A 364 11.933 17.910 17.509 1.00 12.53 C +ATOM 2752 OE1 GLU A 364 11.857 16.666 17.474 1.00 13.10 O +ATOM 2753 OE2 GLU A 364 10.959 18.644 17.252 1.00 14.54 O +ATOM 2754 N LEU A 365 16.688 16.326 19.971 1.00 11.91 N +ATOM 2755 CA LEU A 365 17.291 15.624 21.107 1.00 12.27 C +ATOM 2756 C LEU A 365 18.647 16.203 21.494 1.00 12.57 C +ATOM 2757 O LEU A 365 18.948 16.337 22.682 1.00 12.43 O +ATOM 2758 CB LEU A 365 17.379 14.117 20.839 1.00 12.41 C +ATOM 2759 CG LEU A 365 16.026 13.398 20.780 1.00 12.46 C +ATOM 2760 CD1 LEU A 365 16.193 11.974 20.287 1.00 13.02 C +ATOM 2761 CD2 LEU A 365 15.301 13.433 22.141 1.00 12.94 C +ATOM 2762 N GLU A 366 19.448 16.561 20.493 1.00 13.13 N +ATOM 2763 CA GLU A 366 20.725 17.241 20.725 1.00 13.87 C +ATOM 2764 C GLU A 366 20.513 18.553 21.486 1.00 13.79 C +ATOM 2765 O GLU A 366 21.166 18.796 22.502 1.00 13.35 O +ATOM 2766 CB GLU A 366 21.463 17.479 19.401 1.00 14.12 C +ATOM 2767 CG GLU A 366 22.730 18.336 19.504 1.00 16.52 C +ATOM 2768 CD GLU A 366 22.462 19.834 19.340 1.00 20.41 C +ATOM 2769 OE1 GLU A 366 21.999 20.237 18.253 1.00 21.96 O +ATOM 2770 OE2 GLU A 366 22.725 20.610 20.291 1.00 21.07 O +ATOM 2771 N VAL A 367 19.593 19.384 20.999 1.00 13.77 N +ATOM 2772 CA VAL A 367 19.293 20.664 21.647 1.00 13.82 C +ATOM 2773 C VAL A 367 18.773 20.454 23.073 1.00 14.29 C +ATOM 2774 O VAL A 367 19.204 21.142 24.005 1.00 14.58 O +ATOM 2775 CB VAL A 367 18.295 21.519 20.819 1.00 13.69 C +ATOM 2776 CG1 VAL A 367 17.836 22.741 21.612 1.00 13.72 C +ATOM 2777 CG2 VAL A 367 18.927 21.962 19.504 1.00 12.88 C +ATOM 2778 N ILE A 368 17.856 19.499 23.228 1.00 14.53 N +ATOM 2779 CA ILE A 368 17.275 19.149 24.530 1.00 14.70 C +ATOM 2780 C ILE A 368 18.341 18.723 25.547 1.00 14.91 C +ATOM 2781 O ILE A 368 18.372 19.242 26.663 1.00 15.02 O +ATOM 2782 CB ILE A 368 16.163 18.070 24.384 1.00 14.60 C +ATOM 2783 CG1 ILE A 368 14.872 18.715 23.857 1.00 13.98 C +ATOM 2784 CG2 ILE A 368 15.896 17.341 25.716 1.00 14.41 C +ATOM 2785 CD1 ILE A 368 13.916 17.733 23.210 1.00 13.86 C +ATOM 2786 N LEU A 369 19.220 17.800 25.159 1.00 15.57 N +ATOM 2787 CA LEU A 369 20.240 17.296 26.084 1.00 15.96 C +ATOM 2788 C LEU A 369 21.253 18.365 26.477 1.00 16.41 C +ATOM 2789 O LEU A 369 21.566 18.511 27.663 1.00 16.70 O +ATOM 2790 CB LEU A 369 20.942 16.046 25.537 1.00 15.85 C +ATOM 2791 CG LEU A 369 20.105 14.772 25.370 1.00 15.74 C +ATOM 2792 CD1 LEU A 369 20.977 13.647 24.809 1.00 14.91 C +ATOM 2793 CD2 LEU A 369 19.441 14.344 26.681 1.00 15.84 C +ATOM 2794 N ASN A 370 21.746 19.121 25.499 1.00 16.90 N +ATOM 2795 CA ASN A 370 22.606 20.270 25.792 1.00 17.53 C +ATOM 2796 C ASN A 370 21.933 21.295 26.710 1.00 18.04 C +ATOM 2797 O ASN A 370 22.588 21.850 27.592 1.00 18.14 O +ATOM 2798 CB ASN A 370 23.109 20.937 24.506 1.00 17.49 C +ATOM 2799 CG ASN A 370 24.312 20.223 23.905 1.00 17.66 C +ATOM 2800 OD1 ASN A 370 25.260 19.870 24.611 1.00 18.03 O +ATOM 2801 ND2 ASN A 370 24.280 20.010 22.595 1.00 16.79 N +ATOM 2802 N ALA A 371 20.632 21.524 26.513 1.00 18.49 N +ATOM 2803 CA ALA A 371 19.878 22.485 27.325 1.00 19.02 C +ATOM 2804 C ALA A 371 19.736 22.037 28.776 1.00 19.47 C +ATOM 2805 O ALA A 371 19.944 22.831 29.696 1.00 19.51 O +ATOM 2806 CB ALA A 371 18.504 22.757 26.719 1.00 19.19 C +ATOM 2807 N LEU A 372 19.388 20.767 28.973 1.00 19.77 N +ATOM 2808 CA LEU A 372 19.245 20.196 30.311 1.00 20.28 C +ATOM 2809 C LEU A 372 20.568 20.188 31.077 1.00 20.65 C +ATOM 2810 O LEU A 372 20.589 20.455 32.276 1.00 20.89 O +ATOM 2811 CB LEU A 372 18.656 18.782 30.245 1.00 20.13 C +ATOM 2812 CG LEU A 372 17.201 18.633 29.781 1.00 19.66 C +ATOM 2813 CD1 LEU A 372 16.895 17.184 29.457 1.00 19.02 C +ATOM 2814 CD2 LEU A 372 16.210 19.180 30.810 1.00 19.59 C +ATOM 2815 N MET A 373 21.662 19.889 30.381 1.00 21.23 N +ATOM 2816 CA MET A 373 22.993 19.886 30.994 1.00 21.48 C +ATOM 2817 C MET A 373 23.475 21.300 31.324 1.00 22.25 C +ATOM 2818 O MET A 373 24.154 21.509 32.334 1.00 22.23 O +ATOM 2819 CB MET A 373 24.003 19.150 30.109 1.00 21.59 C +ATOM 2820 CG MET A 373 23.728 17.651 29.981 1.00 20.87 C +ATOM 2821 SD MET A 373 24.969 16.730 29.054 1.00 20.91 S +ATOM 2822 CE MET A 373 24.720 17.357 27.394 1.00 20.19 C +ATOM 2823 N ASP A 374 23.107 22.260 30.478 1.00 22.72 N +ATOM 2824 CA ASP A 374 23.439 23.673 30.691 1.00 23.60 C +ATOM 2825 C ASP A 374 22.634 24.299 31.829 1.00 23.90 C +ATOM 2826 O ASP A 374 23.197 24.952 32.710 1.00 24.26 O +ATOM 2827 CB ASP A 374 23.195 24.488 29.415 1.00 23.56 C +ATOM 2828 CG ASP A 374 24.281 24.302 28.369 1.00 24.29 C +ATOM 2829 OD1 ASP A 374 25.275 23.590 28.623 1.00 25.39 O +ATOM 2830 OD2 ASP A 374 24.137 24.885 27.273 1.00 25.46 O +ATOM 2831 N ARG A 375 21.319 24.089 31.801 1.00 24.12 N +ATOM 2832 CA ARG A 375 20.380 24.836 32.638 1.00 24.55 C +ATOM 2833 C ARG A 375 20.032 24.140 33.948 1.00 24.45 C +ATOM 2834 O ARG A 375 19.798 24.805 34.960 1.00 24.37 O +ATOM 2835 CB ARG A 375 19.087 25.133 31.865 1.00 24.73 C +ATOM 2836 CG ARG A 375 19.271 25.822 30.501 1.00 26.24 C +ATOM 2837 CD ARG A 375 19.431 27.336 30.615 1.00 28.73 C +ATOM 2838 NE ARG A 375 18.383 27.939 31.438 1.00 30.23 N +ATOM 2839 CZ ARG A 375 17.199 28.350 30.991 1.00 31.00 C +ATOM 2840 NH1 ARG A 375 16.875 28.239 29.706 1.00 31.51 N +ATOM 2841 NH2 ARG A 375 16.332 28.879 31.839 1.00 31.27 N +ATOM 2842 N VAL A 376 19.981 22.809 33.927 1.00 24.06 N +ATOM 2843 CA VAL A 376 19.576 22.045 35.108 1.00 24.11 C +ATOM 2844 C VAL A 376 20.434 20.774 35.319 1.00 24.25 C +ATOM 2845 O VAL A 376 19.915 19.652 35.315 1.00 23.95 O +ATOM 2846 CB VAL A 376 18.018 21.791 35.122 1.00 24.08 C +ATOM 2847 CG1 VAL A 376 17.569 20.870 33.976 1.00 23.92 C +ATOM 2848 CG2 VAL A 376 17.544 21.275 36.473 1.00 24.01 C +ATOM 2849 N PRO A 377 21.759 20.954 35.520 1.00 24.44 N +ATOM 2850 CA PRO A 377 22.646 19.799 35.722 1.00 24.88 C +ATOM 2851 C PRO A 377 22.313 18.949 36.956 1.00 25.16 C +ATOM 2852 O PRO A 377 22.765 17.807 37.046 1.00 25.48 O +ATOM 2853 CB PRO A 377 24.036 20.434 35.866 1.00 24.79 C +ATOM 2854 CG PRO A 377 23.792 21.848 36.227 1.00 24.72 C +ATOM 2855 CD PRO A 377 22.508 22.225 35.560 1.00 24.47 C +ATOM 2856 N THR A 378 21.522 19.497 37.877 1.00 25.31 N +ATOM 2857 CA THR A 378 21.124 18.781 39.094 1.00 25.72 C +ATOM 2858 C THR A 378 19.765 18.085 38.959 1.00 25.73 C +ATOM 2859 O THR A 378 19.188 17.636 39.953 1.00 25.94 O +ATOM 2860 CB THR A 378 21.126 19.710 40.345 1.00 25.72 C +ATOM 2861 OG1 THR A 378 20.090 20.696 40.230 1.00 26.07 O +ATOM 2862 CG2 THR A 378 22.475 20.408 40.499 1.00 26.22 C +ATOM 2863 N LEU A 379 19.257 17.989 37.730 1.00 25.75 N +ATOM 2864 CA LEU A 379 18.007 17.272 37.480 1.00 25.82 C +ATOM 2865 C LEU A 379 18.145 15.823 37.939 1.00 25.94 C +ATOM 2866 O LEU A 379 19.137 15.160 37.635 1.00 25.89 O +ATOM 2867 CB LEU A 379 17.629 17.326 35.992 1.00 25.69 C +ATOM 2868 CG LEU A 379 16.273 16.743 35.574 1.00 25.74 C +ATOM 2869 CD1 LEU A 379 15.134 17.713 35.880 1.00 25.60 C +ATOM 2870 CD2 LEU A 379 16.288 16.387 34.091 1.00 25.91 C +ATOM 2871 N ARG A 380 17.157 15.354 38.694 1.00 26.26 N +ATOM 2872 CA ARG A 380 17.109 13.973 39.150 1.00 26.77 C +ATOM 2873 C ARG A 380 15.656 13.546 39.254 1.00 26.90 C +ATOM 2874 O ARG A 380 14.760 14.391 39.308 1.00 26.86 O +ATOM 2875 CB ARG A 380 17.824 13.808 40.502 1.00 26.82 C +ATOM 2876 CG ARG A 380 17.037 14.291 41.718 1.00 27.09 C +ATOM 2877 CD ARG A 380 17.779 13.993 43.025 1.00 27.49 C +ATOM 2878 NE ARG A 380 16.996 14.371 44.203 1.00 29.45 N +ATOM 2879 CZ ARG A 380 16.933 15.601 44.712 1.00 30.44 C +ATOM 2880 NH1 ARG A 380 17.604 16.601 44.152 1.00 30.90 N +ATOM 2881 NH2 ARG A 380 16.188 15.835 45.786 1.00 30.89 N +ATOM 2882 N LEU A 381 15.426 12.238 39.272 1.00 27.26 N +ATOM 2883 CA LEU A 381 14.085 11.703 39.473 1.00 27.80 C +ATOM 2884 C LEU A 381 13.632 11.957 40.909 1.00 28.33 C +ATOM 2885 O LEU A 381 14.414 11.796 41.852 1.00 28.22 O +ATOM 2886 CB LEU A 381 14.038 10.209 39.141 1.00 27.77 C +ATOM 2887 CG LEU A 381 14.428 9.775 37.721 1.00 27.81 C +ATOM 2888 CD1 LEU A 381 14.067 8.320 37.488 1.00 27.39 C +ATOM 2889 CD2 LEU A 381 13.773 10.656 36.663 1.00 27.78 C +ATOM 2890 N ALA A 382 12.377 12.376 41.061 1.00 28.81 N +ATOM 2891 CA ALA A 382 11.797 12.653 42.376 1.00 29.34 C +ATOM 2892 C ALA A 382 11.212 11.384 42.993 1.00 29.82 C +ATOM 2893 O ALA A 382 10.862 11.356 44.177 1.00 29.94 O +ATOM 2894 CB ALA A 382 10.736 13.744 42.270 1.00 29.24 C +ATOM 2895 N VAL A 383 11.106 10.340 42.174 1.00 30.21 N +ATOM 2896 CA VAL A 383 10.660 9.024 42.617 1.00 30.61 C +ATOM 2897 C VAL A 383 11.660 7.968 42.138 1.00 30.86 C +ATOM 2898 O VAL A 383 12.348 8.181 41.134 1.00 30.85 O +ATOM 2899 CB VAL A 383 9.220 8.682 42.112 1.00 30.56 C +ATOM 2900 CG1 VAL A 383 8.176 9.597 42.755 1.00 31.08 C +ATOM 2901 CG2 VAL A 383 9.128 8.741 40.585 1.00 30.66 C +ATOM 2902 N PRO A 384 11.771 6.837 42.863 1.00 31.09 N +ATOM 2903 CA PRO A 384 12.600 5.743 42.354 1.00 31.27 C +ATOM 2904 C PRO A 384 12.101 5.233 40.999 1.00 31.42 C +ATOM 2905 O PRO A 384 10.902 5.319 40.708 1.00 31.30 O +ATOM 2906 CB PRO A 384 12.436 4.652 43.420 1.00 31.28 C +ATOM 2907 CG PRO A 384 12.027 5.375 44.650 1.00 31.37 C +ATOM 2908 CD PRO A 384 11.184 6.514 44.177 1.00 31.16 C +ATOM 2909 N VAL A 385 13.019 4.714 40.185 1.00 31.59 N +ATOM 2910 CA VAL A 385 12.686 4.131 38.878 1.00 31.93 C +ATOM 2911 C VAL A 385 11.593 3.061 39.008 1.00 32.02 C +ATOM 2912 O VAL A 385 10.750 2.909 38.119 1.00 32.08 O +ATOM 2913 CB VAL A 385 13.953 3.556 38.171 1.00 31.89 C +ATOM 2914 CG1 VAL A 385 13.591 2.735 36.935 1.00 32.10 C +ATOM 2915 CG2 VAL A 385 14.908 4.680 37.790 1.00 32.04 C +ATOM 2916 N GLU A 386 11.606 2.354 40.138 1.00 32.00 N +ATOM 2917 CA GLU A 386 10.639 1.298 40.442 1.00 32.03 C +ATOM 2918 C GLU A 386 9.196 1.794 40.554 1.00 31.56 C +ATOM 2919 O GLU A 386 8.260 1.005 40.417 1.00 31.70 O +ATOM 2920 CB GLU A 386 11.032 0.565 41.735 1.00 32.28 C +ATOM 2921 CG GLU A 386 12.328 -0.250 41.646 1.00 33.82 C +ATOM 2922 CD GLU A 386 13.589 0.561 41.947 1.00 35.51 C +ATOM 2923 OE1 GLU A 386 13.493 1.788 42.162 1.00 35.85 O +ATOM 2924 OE2 GLU A 386 14.685 -0.041 41.972 1.00 36.65 O +ATOM 2925 N GLN A 387 9.021 3.092 40.804 1.00 31.00 N +ATOM 2926 CA GLN A 387 7.690 3.680 40.994 1.00 30.39 C +ATOM 2927 C GLN A 387 7.074 4.248 39.705 1.00 29.51 C +ATOM 2928 O GLN A 387 5.915 4.677 39.697 1.00 29.37 O +ATOM 2929 CB GLN A 387 7.722 4.744 42.101 1.00 30.46 C +ATOM 2930 CG GLN A 387 7.866 4.164 43.514 1.00 31.36 C +ATOM 2931 CD GLN A 387 7.796 5.210 44.626 1.00 31.20 C +ATOM 2932 OE1 GLN A 387 8.400 5.037 45.688 1.00 33.09 O +ATOM 2933 NE2 GLN A 387 7.053 6.287 44.394 1.00 31.88 N +ATOM 2934 N LEU A 388 7.849 4.237 38.621 1.00 28.44 N +ATOM 2935 CA LEU A 388 7.377 4.727 37.322 1.00 27.20 C +ATOM 2936 C LEU A 388 6.500 3.694 36.617 1.00 26.55 C +ATOM 2937 O LEU A 388 6.654 2.489 36.821 1.00 26.31 O +ATOM 2938 CB LEU A 388 8.560 5.129 36.429 1.00 27.13 C +ATOM 2939 CG LEU A 388 9.522 6.208 36.948 1.00 26.83 C +ATOM 2940 CD1 LEU A 388 10.795 6.263 36.113 1.00 26.14 C +ATOM 2941 CD2 LEU A 388 8.859 7.579 37.008 1.00 26.72 C +ATOM 2942 N VAL A 389 5.574 4.180 35.794 1.00 25.45 N +ATOM 2943 CA VAL A 389 4.687 3.319 35.025 1.00 24.57 C +ATOM 2944 C VAL A 389 5.043 3.416 33.539 1.00 23.89 C +ATOM 2945 O VAL A 389 4.887 4.472 32.918 1.00 23.47 O +ATOM 2946 CB VAL A 389 3.192 3.681 35.264 1.00 24.57 C +ATOM 2947 CG1 VAL A 389 2.269 2.805 34.423 1.00 24.65 C +ATOM 2948 CG2 VAL A 389 2.837 3.555 36.743 1.00 24.65 C +ATOM 2949 N LEU A 390 5.532 2.312 32.983 1.00 23.14 N +ATOM 2950 CA LEU A 390 5.872 2.261 31.566 1.00 22.54 C +ATOM 2951 C LEU A 390 4.652 1.902 30.728 1.00 22.10 C +ATOM 2952 O LEU A 390 3.822 1.085 31.135 1.00 21.97 O +ATOM 2953 CB LEU A 390 7.001 1.258 31.305 1.00 22.62 C +ATOM 2954 CG LEU A 390 8.362 1.455 31.981 1.00 22.94 C +ATOM 2955 CD1 LEU A 390 9.246 0.245 31.735 1.00 22.73 C +ATOM 2956 CD2 LEU A 390 9.051 2.716 31.494 1.00 23.81 C +ATOM 2957 N ARG A 391 4.549 2.513 29.552 1.00 21.31 N +ATOM 2958 CA ARG A 391 3.506 2.162 28.594 1.00 20.94 C +ATOM 2959 C ARG A 391 3.664 0.707 28.148 1.00 20.23 C +ATOM 2960 O ARG A 391 4.777 0.173 28.174 1.00 20.10 O +ATOM 2961 CB ARG A 391 3.566 3.095 27.384 1.00 20.94 C +ATOM 2962 CG ARG A 391 3.361 4.562 27.721 1.00 21.73 C +ATOM 2963 CD ARG A 391 3.721 5.409 26.531 1.00 22.49 C +ATOM 2964 NE ARG A 391 3.743 6.836 26.837 1.00 24.31 N +ATOM 2965 CZ ARG A 391 4.306 7.752 26.056 1.00 25.16 C +ATOM 2966 NH1 ARG A 391 4.905 7.388 24.926 1.00 24.97 N +ATOM 2967 NH2 ARG A 391 4.280 9.031 26.407 1.00 25.41 N +ATOM 2968 N PRO A 392 2.554 0.055 27.744 1.00 19.72 N +ATOM 2969 CA PRO A 392 2.656 -1.326 27.271 1.00 19.29 C +ATOM 2970 C PRO A 392 3.367 -1.426 25.916 1.00 18.90 C +ATOM 2971 O PRO A 392 3.607 -0.404 25.261 1.00 18.49 O +ATOM 2972 CB PRO A 392 1.195 -1.756 27.141 1.00 19.33 C +ATOM 2973 CG PRO A 392 0.467 -0.486 26.857 1.00 19.65 C +ATOM 2974 CD PRO A 392 1.161 0.541 27.706 1.00 19.85 C +ATOM 2975 N GLY A 393 3.693 -2.653 25.509 1.00 18.44 N +ATOM 2976 CA GLY A 393 4.429 -2.903 24.270 1.00 17.95 C +ATOM 2977 C GLY A 393 3.601 -2.767 23.006 1.00 17.72 C +ATOM 2978 O GLY A 393 4.114 -2.950 21.905 1.00 17.76 O +ATOM 2979 N THR A 394 2.319 -2.449 23.168 1.00 17.55 N +ATOM 2980 CA THR A 394 1.390 -2.267 22.047 1.00 17.40 C +ATOM 2981 C THR A 394 1.403 -0.835 21.501 1.00 17.10 C +ATOM 2982 O THR A 394 0.756 -0.538 20.499 1.00 16.95 O +ATOM 2983 CB THR A 394 -0.057 -2.623 22.461 1.00 17.53 C +ATOM 2984 OG1 THR A 394 -0.339 -2.055 23.747 1.00 17.75 O +ATOM 2985 CG2 THR A 394 -0.247 -4.132 22.532 1.00 17.70 C +ATOM 2986 N THR A 395 2.141 0.048 22.158 1.00 16.76 N +ATOM 2987 CA THR A 395 2.166 1.453 21.762 1.00 16.63 C +ATOM 2988 C THR A 395 3.597 1.996 21.711 1.00 16.57 C +ATOM 2989 O THR A 395 4.559 1.244 21.907 1.00 16.35 O +ATOM 2990 CB THR A 395 1.245 2.313 22.679 1.00 16.60 C +ATOM 2991 OG1 THR A 395 1.163 3.651 22.167 1.00 17.32 O +ATOM 2992 CG2 THR A 395 1.762 2.343 24.121 1.00 16.28 C +ATOM 2993 N ILE A 396 3.738 3.291 21.422 1.00 16.26 N +ATOM 2994 CA ILE A 396 5.048 3.937 21.443 1.00 16.21 C +ATOM 2995 C ILE A 396 5.586 3.866 22.872 1.00 16.15 C +ATOM 2996 O ILE A 396 4.880 4.209 23.820 1.00 15.95 O +ATOM 2997 CB ILE A 396 4.985 5.400 20.928 1.00 16.07 C +ATOM 2998 CG1 ILE A 396 4.651 5.416 19.429 1.00 16.23 C +ATOM 2999 CG2 ILE A 396 6.313 6.128 21.188 1.00 16.00 C +ATOM 3000 CD1 ILE A 396 4.223 6.781 18.882 1.00 16.69 C +ATOM 3001 N GLN A 397 6.823 3.392 23.016 1.00 16.25 N +ATOM 3002 CA GLN A 397 7.438 3.203 24.334 1.00 16.58 C +ATOM 3003 C GLN A 397 7.621 4.522 25.063 1.00 16.80 C +ATOM 3004 O GLN A 397 7.852 5.552 24.435 1.00 16.30 O +ATOM 3005 CB GLN A 397 8.786 2.479 24.204 1.00 16.73 C +ATOM 3006 CG GLN A 397 8.676 1.082 23.598 1.00 17.71 C +ATOM 3007 CD GLN A 397 7.695 0.209 24.355 1.00 19.85 C +ATOM 3008 OE1 GLN A 397 7.943 -0.174 25.496 1.00 19.79 O +ATOM 3009 NE2 GLN A 397 6.558 -0.086 23.730 1.00 21.99 N +ATOM 3010 N GLY A 398 7.508 4.483 26.390 1.00 16.94 N +ATOM 3011 CA GLY A 398 7.735 5.666 27.208 1.00 17.68 C +ATOM 3012 C GLY A 398 6.994 5.666 28.529 1.00 18.28 C +ATOM 3013 O GLY A 398 6.490 4.633 28.977 1.00 17.67 O +ATOM 3014 N VAL A 399 6.949 6.841 29.149 1.00 19.05 N +ATOM 3015 CA VAL A 399 6.215 7.057 30.394 1.00 20.10 C +ATOM 3016 C VAL A 399 5.270 8.240 30.224 1.00 20.75 C +ATOM 3017 O VAL A 399 5.620 9.229 29.582 1.00 20.93 O +ATOM 3018 CB VAL A 399 7.158 7.323 31.603 1.00 19.94 C +ATOM 3019 CG1 VAL A 399 7.823 6.039 32.062 1.00 20.53 C +ATOM 3020 CG2 VAL A 399 8.211 8.392 31.277 1.00 20.13 C +ATOM 3021 N ASN A 400 4.074 8.139 30.795 1.00 21.60 N +ATOM 3022 CA ASN A 400 3.124 9.253 30.745 1.00 22.38 C +ATOM 3023 C ASN A 400 3.415 10.318 31.795 1.00 22.74 C +ATOM 3024 O ASN A 400 3.035 11.483 31.632 1.00 22.85 O +ATOM 3025 CB ASN A 400 1.686 8.750 30.863 1.00 22.60 C +ATOM 3026 CG ASN A 400 1.225 8.013 29.623 1.00 22.89 C +ATOM 3027 OD1 ASN A 400 1.756 8.211 28.526 1.00 24.24 O +ATOM 3028 ND2 ASN A 400 0.226 7.158 29.789 1.00 22.77 N +ATOM 3029 N GLU A 401 4.099 9.916 32.864 1.00 23.03 N +ATOM 3030 CA GLU A 401 4.496 10.842 33.918 1.00 23.79 C +ATOM 3031 C GLU A 401 5.941 10.600 34.350 1.00 23.38 C +ATOM 3032 O GLU A 401 6.364 9.455 34.523 1.00 23.37 O +ATOM 3033 CB GLU A 401 3.550 10.725 35.119 1.00 23.79 C +ATOM 3034 CG GLU A 401 3.780 11.772 36.201 1.00 25.31 C +ATOM 3035 CD GLU A 401 2.819 11.644 37.375 1.00 25.69 C +ATOM 3036 OE1 GLU A 401 2.349 10.516 37.659 1.00 28.47 O +ATOM 3037 OE2 GLU A 401 2.543 12.681 38.020 1.00 28.35 O +ATOM 3038 N LEU A 402 6.688 11.688 34.519 1.00 23.13 N +ATOM 3039 CA LEU A 402 8.062 11.610 34.997 1.00 22.98 C +ATOM 3040 C LEU A 402 8.338 12.661 36.076 1.00 23.04 C +ATOM 3041 O LEU A 402 8.811 13.762 35.770 1.00 22.63 O +ATOM 3042 CB LEU A 402 9.057 11.739 33.836 1.00 22.93 C +ATOM 3043 CG LEU A 402 10.524 11.409 34.135 1.00 22.68 C +ATOM 3044 CD1 LEU A 402 10.650 10.051 34.808 1.00 22.22 C +ATOM 3045 CD2 LEU A 402 11.370 11.468 32.865 1.00 22.77 C +ATOM 3046 N PRO A 403 8.029 12.326 37.346 1.00 23.33 N +ATOM 3047 CA PRO A 403 8.315 13.235 38.454 1.00 23.63 C +ATOM 3048 C PRO A 403 9.808 13.536 38.561 1.00 23.92 C +ATOM 3049 O PRO A 403 10.622 12.625 38.737 1.00 23.99 O +ATOM 3050 CB PRO A 403 7.823 12.460 39.687 1.00 23.63 C +ATOM 3051 CG PRO A 403 6.819 11.494 39.154 1.00 23.58 C +ATOM 3052 CD PRO A 403 7.370 11.091 37.811 1.00 23.35 C +ATOM 3053 N VAL A 404 10.160 14.809 38.426 1.00 24.28 N +ATOM 3054 CA VAL A 404 11.554 15.229 38.518 1.00 24.79 C +ATOM 3055 C VAL A 404 11.713 16.387 39.489 1.00 25.45 C +ATOM 3056 O VAL A 404 10.782 17.162 39.714 1.00 25.49 O +ATOM 3057 CB VAL A 404 12.174 15.614 37.137 1.00 24.68 C +ATOM 3058 CG1 VAL A 404 12.301 14.388 36.229 1.00 24.07 C +ATOM 3059 CG2 VAL A 404 11.385 16.738 36.452 1.00 24.58 C +ATOM 3060 N THR A 405 12.902 16.489 40.066 1.00 26.15 N +ATOM 3061 CA THR A 405 13.233 17.602 40.940 1.00 26.88 C +ATOM 3062 C THR A 405 14.667 18.040 40.668 1.00 27.46 C +ATOM 3063 O THR A 405 15.377 17.419 39.875 1.00 27.51 O +ATOM 3064 CB THR A 405 12.988 17.254 42.439 1.00 26.89 C +ATOM 3065 OG1 THR A 405 13.200 18.416 43.250 1.00 27.05 O +ATOM 3066 CG2 THR A 405 13.901 16.122 42.904 1.00 27.00 C +ATOM 3067 N TRP A 406 15.073 19.132 41.301 1.00 28.27 N +ATOM 3068 CA TRP A 406 16.418 19.664 41.152 1.00 29.03 C +ATOM 3069 C TRP A 406 16.730 20.529 42.363 1.00 29.56 C +ATOM 3070 O TRP A 406 15.917 20.632 43.284 1.00 29.78 O +ATOM 3071 CB TRP A 406 16.547 20.479 39.858 1.00 29.13 C +ATOM 3072 CG TRP A 406 15.503 21.558 39.686 1.00 29.39 C +ATOM 3073 CD1 TRP A 406 15.619 22.873 40.037 1.00 29.61 C +ATOM 3074 CD2 TRP A 406 14.196 21.411 39.109 1.00 29.60 C +ATOM 3075 NE1 TRP A 406 14.465 23.553 39.722 1.00 29.67 N +ATOM 3076 CE2 TRP A 406 13.575 22.681 39.153 1.00 29.89 C +ATOM 3077 CE3 TRP A 406 13.488 20.330 38.562 1.00 29.61 C +ATOM 3078 CZ2 TRP A 406 12.280 22.901 38.667 1.00 29.65 C +ATOM 3079 CZ3 TRP A 406 12.197 20.548 38.085 1.00 29.44 C +ATOM 3080 CH2 TRP A 406 11.609 21.826 38.139 1.00 29.55 C +ATOM 3081 N HIS A 407 17.907 21.141 42.362 1.00 30.15 N +ATOM 3082 CA HIS A 407 18.291 22.036 43.441 1.00 30.76 C +ATOM 3083 C HIS A 407 18.279 23.484 42.964 1.00 30.67 C +ATOM 3084 O HIS A 407 18.742 23.788 41.864 1.00 30.71 O +ATOM 3085 CB HIS A 407 19.672 21.663 43.969 1.00 31.07 C +ATOM 3086 CG HIS A 407 19.770 20.259 44.487 1.00 32.51 C +ATOM 3087 ND1 HIS A 407 19.311 19.889 45.732 1.00 33.68 N +ATOM 3088 CD2 HIS A 407 20.290 19.139 43.933 1.00 33.74 C +ATOM 3089 CE1 HIS A 407 19.543 18.603 45.923 1.00 34.15 C +ATOM 3090 NE2 HIS A 407 20.140 18.125 44.847 1.00 34.51 N +TER 3091 HIS A 407 +HETATM 3092 FE HEM A 413 9.587 8.492 12.474 1.00 9.73 FE +HETATM 3093 CHA HEM A 413 8.488 6.340 10.003 1.00 8.63 C +HETATM 3094 CHB HEM A 413 10.641 5.775 14.307 1.00 9.14 C +HETATM 3095 CHC HEM A 413 10.573 10.593 14.990 1.00 9.56 C +HETATM 3096 CHD HEM A 413 7.700 11.056 11.106 1.00 9.30 C +HETATM 3097 NA HEM A 413 9.522 6.412 12.223 1.00 8.97 N +HETATM 3098 C1A HEM A 413 9.136 5.754 11.066 1.00 9.04 C +HETATM 3099 C2A HEM A 413 9.539 4.363 11.172 1.00 8.47 C +HETATM 3100 C3A HEM A 413 10.133 4.205 12.362 1.00 8.61 C +HETATM 3101 C4A HEM A 413 10.135 5.493 13.050 1.00 8.68 C +HETATM 3102 CMA HEM A 413 10.719 2.878 12.911 1.00 8.62 C +HETATM 3103 CAA HEM A 413 9.329 3.260 10.094 1.00 9.64 C +HETATM 3104 CBA HEM A 413 7.897 2.740 10.092 1.00 10.19 C +HETATM 3105 CGA HEM A 413 7.690 1.630 9.084 1.00 11.56 C +HETATM 3106 O1A HEM A 413 8.658 1.183 8.417 1.00 11.38 O +HETATM 3107 O2A HEM A 413 6.521 1.182 8.940 1.00 12.98 O +HETATM 3108 NB HEM A 413 10.384 8.226 14.362 1.00 9.26 N +HETATM 3109 C1B HEM A 413 10.875 7.027 14.847 1.00 9.34 C +HETATM 3110 C2B HEM A 413 11.685 7.330 16.018 1.00 9.33 C +HETATM 3111 C3B HEM A 413 11.673 8.655 16.220 1.00 10.30 C +HETATM 3112 C4B HEM A 413 10.853 9.253 15.169 1.00 9.72 C +HETATM 3113 CMB HEM A 413 12.442 6.308 16.892 1.00 9.82 C +HETATM 3114 CAB HEM A 413 12.434 9.362 17.373 1.00 10.11 C +HETATM 3115 CBB HEM A 413 12.041 10.512 17.929 1.00 12.58 C +HETATM 3116 NC HEM A 413 9.156 10.464 12.985 1.00 8.61 N +HETATM 3117 C1C HEM A 413 9.768 11.149 14.016 1.00 9.21 C +HETATM 3118 C2C HEM A 413 9.421 12.551 13.883 1.00 8.57 C +HETATM 3119 C3C HEM A 413 8.624 12.687 12.814 1.00 9.38 C +HETATM 3120 C4C HEM A 413 8.441 11.371 12.227 1.00 8.75 C +HETATM 3121 CMC HEM A 413 9.893 13.679 14.824 1.00 9.01 C +HETATM 3122 CAC HEM A 413 8.020 14.026 12.320 1.00 10.24 C +HETATM 3123 CBC HEM A 413 7.017 14.088 11.442 1.00 12.13 C +HETATM 3124 ND HEM A 413 8.284 8.668 10.825 1.00 9.27 N +HETATM 3125 C1D HEM A 413 7.642 9.847 10.447 1.00 8.99 C +HETATM 3126 C2D HEM A 413 6.889 9.596 9.236 1.00 9.11 C +HETATM 3127 C3D HEM A 413 7.140 8.126 8.901 1.00 9.13 C +HETATM 3128 C4D HEM A 413 8.012 7.632 9.938 1.00 8.57 C +HETATM 3129 CMD HEM A 413 6.013 10.588 8.443 1.00 9.26 C +HETATM 3130 CAD HEM A 413 6.590 7.321 7.708 1.00 8.73 C +HETATM 3131 CBD HEM A 413 7.647 7.342 6.599 1.00 9.42 C +HETATM 3132 CGD HEM A 413 7.172 6.577 5.387 1.00 9.96 C +HETATM 3133 O1D HEM A 413 7.663 6.857 4.261 1.00 10.10 O +HETATM 3134 O2D HEM A 413 6.322 5.665 5.540 1.00 10.29 O +HETATM 3135 O2 VDX A 501 -6.008 7.896 9.140 1.00 32.96 O +HETATM 3136 O3 VDX A 501 3.620 -0.227 14.744 1.00 47.99 O +HETATM 3137 C1 VDX A 501 -2.502 8.186 10.557 1.00 33.59 C +HETATM 3138 C2 VDX A 501 -3.734 8.505 9.708 1.00 33.44 C +HETATM 3139 C3 VDX A 501 -4.890 7.527 9.951 1.00 33.47 C +HETATM 3140 C4 VDX A 501 -5.323 7.526 11.416 1.00 33.69 C +HETATM 3141 C5 VDX A 501 -4.123 7.334 12.308 1.00 34.66 C +HETATM 3142 C6 VDX A 501 -4.229 6.447 13.310 1.00 35.99 C +HETATM 3143 C7 VDX A 501 -3.158 6.151 14.257 1.00 37.95 C +HETATM 3144 C8 VDX A 501 -3.365 5.326 15.297 1.00 39.76 C +HETATM 3145 C9 VDX A 501 -4.718 4.670 15.535 1.00 40.01 C +HETATM 3146 C10 VDX A 501 -2.913 8.109 11.997 1.00 34.20 C +HETATM 3147 C11 VDX A 501 -4.599 3.242 16.088 1.00 40.49 C +HETATM 3148 C12 VDX A 501 -3.413 2.997 17.036 1.00 41.11 C +HETATM 3149 C13 VDX A 501 -2.092 3.538 16.492 1.00 41.19 C +HETATM 3150 C14 VDX A 501 -2.273 5.032 16.292 1.00 40.73 C +HETATM 3151 C15 VDX A 501 -0.872 5.586 16.058 1.00 41.17 C +HETATM 3152 C16 VDX A 501 -0.016 4.729 16.988 1.00 41.67 C +HETATM 3153 C17 VDX A 501 -0.894 3.552 17.446 1.00 41.90 C +HETATM 3154 C18 VDX A 501 -1.724 2.809 15.190 1.00 41.49 C +HETATM 3155 C19 VDX A 501 -2.204 8.743 12.918 1.00 33.93 C +HETATM 3156 C20 VDX A 501 -0.133 2.223 17.591 1.00 42.91 C +HETATM 3157 C21 VDX A 501 -0.861 1.300 18.566 1.00 43.03 C +HETATM 3158 C22 VDX A 501 1.333 2.413 18.001 1.00 43.91 C +HETATM 3159 C23 VDX A 501 2.162 1.137 17.863 1.00 45.17 C +HETATM 3160 C24 VDX A 501 3.056 1.153 16.624 1.00 46.52 C +HETATM 3161 C25 VDX A 501 2.514 0.354 15.435 1.00 47.17 C +HETATM 3162 C26 VDX A 501 1.592 -0.790 15.844 1.00 47.39 C +HETATM 3163 C27 VDX A 501 1.814 1.284 14.452 1.00 47.42 C +HETATM 3164 O1 VDX A 501 -1.954 6.925 10.160 1.00 33.47 O +HETATM 3165 O HOH A 502 17.124 3.326 11.373 1.00 6.62 O +HETATM 3166 O HOH A 503 14.533 5.072 19.701 1.00 9.38 O +HETATM 3167 O HOH A 504 20.142 -0.113 9.199 1.00 11.05 O +HETATM 3168 O HOH A 505 18.426 1.978 8.447 1.00 11.55 O +HETATM 3169 O HOH A 506 5.857 -0.197 0.945 1.00 11.89 O +HETATM 3170 O HOH A 507 19.128 -9.411 17.376 1.00 12.12 O +HETATM 3171 O HOH A 508 5.023 1.003 6.601 1.00 12.28 O +HETATM 3172 O HOH A 509 10.443 -0.511 10.532 1.00 12.41 O +HETATM 3173 O HOH A 510 8.602 17.857 16.794 1.00 12.74 O +HETATM 3174 O HOH A 511 11.248 1.164 7.640 1.00 12.75 O +HETATM 3175 O HOH A 512 17.251 -1.617 21.421 1.00 12.82 O +HETATM 3176 O HOH A 513 22.446 12.135 16.460 1.00 13.50 O +HETATM 3177 O HOH A 514 20.670 -11.267 10.166 1.00 14.26 O +HETATM 3178 O HOH A 515 22.484 -9.715 11.720 1.00 14.31 O +HETATM 3179 O HOH A 516 11.498 -1.991 12.455 1.00 14.38 O +HETATM 3180 O HOH A 517 -4.575 28.121 0.006 1.00 14.40 O +HETATM 3181 O HOH A 518 0.004 10.284 2.545 1.00 14.44 O +HETATM 3182 O HOH A 519 6.858 -3.587 21.961 1.00 14.51 O +HETATM 3183 O HOH A 520 -11.394 13.088 0.370 1.00 14.66 O +HETATM 3184 O HOH A 521 10.918 16.367 23.952 1.00 14.67 O +HETATM 3185 O HOH A 522 12.321 2.534 17.268 1.00 14.85 O +HETATM 3186 O HOH A 523 9.588 -1.602 3.767 1.00 14.97 O +HETATM 3187 O HOH A 524 10.800 0.606 4.452 1.00 15.14 O +HETATM 3188 O HOH A 525 12.160 -0.546 1.238 1.00 15.23 O +HETATM 3189 O HOH A 526 21.681 14.556 17.541 1.00 15.70 O +HETATM 3190 O HOH A 527 20.913 3.331 10.407 1.00 15.85 O +HETATM 3191 O HOH A 528 -10.917 33.882 -0.091 1.00 16.38 O +HETATM 3192 O HOH A 529 7.870 -3.621 24.564 1.00 16.41 O +HETATM 3193 O HOH A 530 22.092 -2.717 2.314 1.00 16.44 O +HETATM 3194 O HOH A 531 6.181 7.109 -7.116 1.00 16.49 O +HETATM 3195 O HOH A 532 14.090 14.625 9.116 1.00 16.68 O +HETATM 3196 O HOH A 533 -8.290 21.267 -9.869 1.00 16.87 O +HETATM 3197 O HOH A 534 -2.120 9.255 1.227 1.00 17.07 O +HETATM 3198 O HOH A 535 7.197 24.287 30.991 1.00 17.09 O +HETATM 3199 O HOH A 536 -0.796 -8.668 19.239 1.00 17.15 O +HETATM 3200 O HOH A 537 10.437 -3.404 23.873 1.00 17.35 O +HETATM 3201 O HOH A 538 17.366 3.376 4.019 1.00 17.44 O +HETATM 3202 O HOH A 539 6.118 24.494 33.336 1.00 17.67 O +HETATM 3203 O HOH A 540 25.128 -7.060 26.236 1.00 17.95 O +HETATM 3204 O HOH A 541 23.810 -5.745 9.547 1.00 18.04 O +HETATM 3205 O HOH A 542 7.101 1.775 27.464 1.00 18.07 O +HETATM 3206 O HOH A 543 11.728 6.919 0.779 1.00 18.08 O +HETATM 3207 O HOH A 544 20.695 -11.595 18.282 1.00 18.25 O +HETATM 3208 O HOH A 545 3.753 26.157 17.139 1.00 18.37 O +HETATM 3209 O HOH A 546 6.393 -1.730 27.066 1.00 18.56 O +HETATM 3210 O HOH A 547 -1.894 29.872 17.751 1.00 18.77 O +HETATM 3211 O HOH A 548 -7.451 23.658 -2.045 1.00 18.90 O +HETATM 3212 O HOH A 549 8.765 4.853 -2.583 1.00 19.11 O +HETATM 3213 O HOH A 550 29.396 12.730 18.768 1.00 19.13 O +HETATM 3214 O HOH A 551 -9.312 31.615 -1.648 1.00 19.46 O +HETATM 3215 O HOH A 552 21.670 -4.654 4.230 1.00 19.51 O +HETATM 3216 O HOH A 553 12.205 -4.499 30.098 1.00 19.80 O +HETATM 3217 O HOH A 554 8.318 18.194 -0.879 1.00 20.05 O +HETATM 3218 O HOH A 555 6.977 4.929 -4.603 1.00 20.19 O +HETATM 3219 O HOH A 556 9.798 -19.880 15.183 1.00 20.39 O +HETATM 3220 O HOH A 557 -2.395 27.885 1.821 1.00 20.96 O +HETATM 3221 O HOH A 558 29.375 10.182 21.517 1.00 21.21 O +HETATM 3222 O HOH A 559 4.200 13.987 -5.850 1.00 21.39 O +HETATM 3223 O HOH A 560 19.705 16.664 12.343 1.00 21.66 O +HETATM 3224 O HOH A 561 -8.778 11.284 6.554 1.00 22.12 O +HETATM 3225 O HOH A 562 -10.536 23.574 12.848 1.00 22.24 O +HETATM 3226 O HOH A 563 14.221 9.393 5.908 1.00 22.25 O +HETATM 3227 O HOH A 564 23.320 6.575 12.966 1.00 22.31 O +HETATM 3228 O HOH A 565 9.195 -4.291 3.772 1.00 22.52 O +HETATM 3229 O HOH A 566 22.930 16.416 16.213 1.00 22.60 O +HETATM 3230 O HOH A 567 20.601 17.390 33.587 1.00 22.62 O +HETATM 3231 O HOH A 568 26.979 6.554 18.440 1.00 22.75 O +HETATM 3232 O HOH A 569 20.867 22.631 38.494 1.00 22.80 O +HETATM 3233 O HOH A 570 3.074 -0.613 7.808 1.00 22.80 O +HETATM 3234 O HOH A 571 26.661 19.165 21.063 1.00 22.86 O +HETATM 3235 O HOH A 572 17.429 7.830 39.006 1.00 22.89 O +HETATM 3236 O HOH A 573 6.964 -1.961 2.740 1.00 23.00 O +HETATM 3237 O HOH A 574 -6.865 32.862 -1.883 1.00 23.11 O +HETATM 3238 O HOH A 575 4.856 1.183 10.935 1.00 23.15 O +HETATM 3239 O HOH A 576 17.335 30.744 19.298 1.00 23.18 O +HETATM 3240 O HOH A 577 17.735 10.493 39.592 1.00 23.24 O +HETATM 3241 O HOH A 578 -8.842 9.193 -0.310 1.00 23.33 O +HETATM 3242 O HOH A 579 -1.947 17.843 -11.958 1.00 23.38 O +HETATM 3243 O HOH A 580 2.404 27.243 3.197 1.00 23.42 O +HETATM 3244 O HOH A 581 1.030 32.724 7.144 1.00 23.54 O +HETATM 3245 O HOH A 582 1.940 25.680 -2.137 1.00 23.55 O +HETATM 3246 O HOH A 583 24.777 -4.304 6.011 1.00 23.56 O +HETATM 3247 O HOH A 584 14.087 15.901 2.585 1.00 23.56 O +HETATM 3248 O HOH A 585 17.771 -6.446 27.122 1.00 23.57 O +HETATM 3249 O HOH A 586 22.721 -12.400 16.514 1.00 23.58 O +HETATM 3250 O HOH A 587 1.817 -26.563 25.643 1.00 23.58 O +HETATM 3251 O HOH A 588 -0.282 -13.979 9.625 1.00 23.60 O +HETATM 3252 O HOH A 589 6.158 -3.029 -2.095 1.00 23.65 O +HETATM 3253 O HOH A 590 20.952 19.878 8.939 1.00 23.67 O +HETATM 3254 O HOH A 591 5.455 7.100 35.587 1.00 23.68 O +HETATM 3255 O HOH A 592 4.311 -6.265 -1.902 1.00 23.77 O +HETATM 3256 O HOH A 593 15.659 5.632 2.956 1.00 23.77 O +HETATM 3257 O HOH A 594 19.851 -13.870 10.559 1.00 23.94 O +HETATM 3258 O HOH A 595 23.994 -0.329 30.376 1.00 23.98 O +HETATM 3259 O HOH A 596 22.528 9.776 38.254 1.00 24.02 O +HETATM 3260 O HOH A 597 3.830 16.941 -5.546 1.00 24.11 O +HETATM 3261 O HOH A 598 20.438 11.242 39.958 1.00 24.12 O +HETATM 3262 O HOH A 599 25.118 -9.831 11.314 1.00 24.19 O +HETATM 3263 O HOH A 600 22.184 12.974 10.077 1.00 24.22 O +HETATM 3264 O HOH A 601 27.781 0.703 13.865 1.00 24.27 O +HETATM 3265 O HOH A 602 0.178 14.256 23.196 1.00 24.34 O +HETATM 3266 O HOH A 603 17.167 6.828 36.381 1.00 24.42 O +HETATM 3267 O HOH A 604 3.121 21.758 -1.448 1.00 24.69 O +HETATM 3268 O HOH A 605 20.621 23.498 23.783 1.00 24.72 O +HETATM 3269 O HOH A 606 29.209 -0.778 18.434 1.00 24.77 O +HETATM 3270 O HOH A 607 11.148 10.796 -0.732 1.00 24.94 O +HETATM 3271 O HOH A 608 -11.838 -2.826 20.421 1.00 24.97 O +HETATM 3272 O HOH A 609 20.744 -8.398 0.850 1.00 25.00 O +HETATM 3273 O HOH A 610 10.436 22.730 7.627 1.00 25.07 O +HETATM 3274 O HOH A 611 23.007 -11.158 20.064 1.00 25.07 O +HETATM 3275 O HOH A 612 13.386 31.052 24.678 1.00 25.34 O +HETATM 3276 O HOH A 613 25.883 -7.537 9.995 1.00 25.36 O +HETATM 3277 O HOH A 614 -2.526 -10.894 2.099 1.00 25.42 O +HETATM 3278 O HOH A 615 -8.584 16.579 -4.425 1.00 25.51 O +HETATM 3279 O HOH A 616 -0.162 1.701 -2.250 1.00 25.85 O +HETATM 3280 O HOH A 617 16.869 10.725 42.172 1.00 25.86 O +HETATM 3281 O HOH A 618 -0.805 -11.453 10.502 1.00 25.95 O +HETATM 3282 O HOH A 619 1.073 28.505 16.523 1.00 26.10 O +HETATM 3283 O HOH A 620 1.414 4.586 12.347 1.00 26.16 O +HETATM 3284 O HOH A 621 18.453 -12.801 6.098 1.00 26.16 O +HETATM 3285 O HOH A 622 -0.187 -24.332 0.381 1.00 26.17 O +HETATM 3286 O HOH A 623 -10.821 8.671 22.502 1.00 26.29 O +HETATM 3287 O HOH A 624 6.714 13.594 -7.012 1.00 26.32 O +HETATM 3288 O HOH A 625 -0.706 12.850 -7.167 1.00 26.45 O +HETATM 3289 O HOH A 626 -8.986 16.299 22.648 1.00 26.46 O +HETATM 3290 O HOH A 627 23.592 12.883 14.115 1.00 26.47 O +HETATM 3291 O HOH A 628 1.037 21.231 26.817 1.00 26.53 O +HETATM 3292 O HOH A 629 23.243 20.787 7.528 1.00 26.57 O +HETATM 3293 O HOH A 630 -1.877 0.459 0.845 1.00 26.72 O +HETATM 3294 O HOH A 631 -2.120 28.312 10.873 1.00 26.72 O +HETATM 3295 O HOH A 632 23.718 1.384 7.095 1.00 26.73 O +HETATM 3296 O HOH A 633 3.807 -16.937 10.850 1.00 26.82 O +HETATM 3297 O HOH A 634 -13.081 17.947 15.939 1.00 27.04 O +HETATM 3298 O HOH A 635 15.600 23.136 1.692 1.00 27.09 O +HETATM 3299 O HOH A 636 6.828 24.767 7.246 1.00 27.13 O +HETATM 3300 O HOH A 637 33.974 13.669 28.577 1.00 27.15 O +HETATM 3301 O HOH A 638 10.471 -8.397 31.086 1.00 27.18 O +HETATM 3302 O HOH A 639 1.531 -6.017 25.437 1.00 27.21 O +HETATM 3303 O HOH A 640 -0.533 -11.730 21.905 1.00 27.35 O +HETATM 3304 O HOH A 641 23.202 11.228 12.085 1.00 27.35 O +HETATM 3305 O HOH A 642 -7.485 23.550 22.894 1.00 27.73 O +HETATM 3306 O HOH A 643 1.351 12.184 29.300 1.00 27.83 O +HETATM 3307 O HOH A 644 -11.034 14.920 -1.953 1.00 28.15 O +HETATM 3308 O HOH A 645 3.797 23.860 -3.153 1.00 28.18 O +HETATM 3309 O HOH A 646 -7.670 22.710 30.488 1.00 28.29 O +HETATM 3310 O HOH A 647 -2.712 2.544 -2.679 1.00 28.31 O +HETATM 3311 O HOH A 648 21.149 14.056 39.247 1.00 28.38 O +HETATM 3312 O HOH A 649 -0.616 -2.096 18.880 1.00 28.39 O +HETATM 3313 O HOH A 650 2.109 26.742 14.932 1.00 28.45 O +HETATM 3314 O HOH A 651 21.098 15.529 35.813 1.00 28.47 O +HETATM 3315 O HOH A 652 2.313 5.728 23.543 1.00 28.49 O +HETATM 3316 O HOH A 653 -1.861 18.360 26.629 1.00 28.49 O +HETATM 3317 O HOH A 654 9.084 24.254 13.051 1.00 28.69 O +HETATM 3318 O HOH A 655 -2.377 7.416 -3.312 1.00 28.71 O +HETATM 3319 O HOH A 656 2.110 -23.980 20.615 1.00 28.78 O +HETATM 3320 O HOH A 657 6.781 -11.475 23.022 1.00 28.80 O +HETATM 3321 O HOH A 658 -5.876 5.872 7.397 1.00 28.86 O +HETATM 3322 O HOH A 659 13.012 10.605 1.231 1.00 28.98 O +HETATM 3323 O HOH A 660 7.050 10.440 27.771 1.00 29.01 O +HETATM 3324 O HOH A 661 32.216 20.544 25.778 1.00 29.01 O +HETATM 3325 O HOH A 662 -5.096 25.020 23.907 1.00 29.03 O +HETATM 3326 O HOH A 663 30.755 16.444 33.649 1.00 29.15 O +HETATM 3327 O HOH A 664 20.517 5.629 11.670 1.00 29.18 O +HETATM 3328 O HOH A 665 25.291 -3.231 9.324 1.00 29.23 O +HETATM 3329 O HOH A 666 -13.349 29.854 5.501 1.00 29.28 O +HETATM 3330 O HOH A 667 2.951 5.396 31.363 1.00 29.30 O +HETATM 3331 O HOH A 668 20.965 18.522 13.687 1.00 29.49 O +HETATM 3332 O HOH A 669 7.810 22.946 37.631 1.00 29.53 O +HETATM 3333 O HOH A 670 20.214 17.393 9.538 1.00 29.54 O +HETATM 3334 O HOH A 671 12.566 -16.117 -1.798 1.00 29.57 O +HETATM 3335 O HOH A 672 28.632 -9.245 22.275 1.00 29.68 O +HETATM 3336 O HOH A 673 11.551 18.516 25.414 1.00 29.80 O +HETATM 3337 O HOH A 674 23.739 17.374 33.545 1.00 29.92 O +HETATM 3338 O HOH A 675 -1.710 -3.547 25.553 1.00 29.93 O +HETATM 3339 O HOH A 676 6.666 -21.101 26.435 1.00 29.96 O +HETATM 3340 O HOH A 677 21.547 -9.430 3.512 1.00 30.19 O +HETATM 3341 O HOH A 678 0.714 -3.820 14.428 1.00 30.19 O +HETATM 3342 O HOH A 679 22.082 -12.159 7.769 1.00 30.22 O +HETATM 3343 O HOH A 680 -2.689 1.924 21.384 1.00 30.25 O +HETATM 3344 O HOH A 681 8.397 -21.927 16.448 1.00 30.28 O +HETATM 3345 O HOH A 682 -1.555 0.574 23.751 1.00 30.52 O +HETATM 3346 O HOH A 683 4.045 -8.352 28.869 1.00 30.55 O +HETATM 3347 O HOH A 684 2.018 23.645 26.200 1.00 30.59 O +HETATM 3348 O HOH A 685 9.623 -21.513 7.752 1.00 30.63 O +HETATM 3349 O HOH A 686 24.513 -3.762 2.870 1.00 30.77 O +HETATM 3350 O HOH A 687 -0.427 29.291 12.878 1.00 30.78 O +HETATM 3351 O HOH A 688 31.517 21.101 28.302 1.00 30.88 O +HETATM 3352 O HOH A 689 15.135 16.458 -0.017 1.00 30.91 O +HETATM 3353 O HOH A 690 -10.779 13.713 -4.145 1.00 30.91 O +HETATM 3354 O HOH A 691 18.020 -16.266 2.647 1.00 30.92 O +HETATM 3355 O HOH A 692 7.528 -8.482 29.971 1.00 30.94 O +HETATM 3356 O HOH A 693 -2.738 5.873 7.764 1.00 30.95 O +HETATM 3357 O HOH A 694 -14.663 22.613 7.051 1.00 31.07 O +HETATM 3358 O HOH A 695 19.738 16.687 42.365 1.00 31.19 O +HETATM 3359 O HOH A 696 19.628 -12.444 26.716 1.00 31.19 O +HETATM 3360 O HOH A 697 4.608 -9.483 -4.653 1.00 31.21 O +HETATM 3361 O HOH A 698 16.002 8.228 3.643 1.00 31.26 O +HETATM 3362 O HOH A 699 -0.422 3.747 27.500 1.00 31.41 O +HETATM 3363 O HOH A 700 -9.631 4.876 0.400 1.00 31.43 O +HETATM 3364 O HOH A 701 8.687 -25.562 17.051 1.00 31.44 O +HETATM 3365 O HOH A 702 14.601 26.076 8.160 1.00 31.45 O +HETATM 3366 O HOH A 703 4.352 27.805 9.832 1.00 31.54 O +HETATM 3367 O HOH A 704 30.453 3.811 12.126 1.00 31.57 O +HETATM 3368 O HOH A 705 22.124 15.119 8.225 1.00 31.59 O +HETATM 3369 O HOH A 706 8.191 -1.618 -0.825 1.00 31.60 O +HETATM 3370 O HOH A 707 15.176 28.625 13.233 1.00 31.69 O +HETATM 3371 O HOH A 708 5.673 -0.253 34.203 1.00 31.82 O +HETATM 3372 O HOH A 709 -3.688 5.059 -2.788 1.00 31.82 O +HETATM 3373 O HOH A 710 -14.369 13.274 22.003 1.00 31.83 O +HETATM 3374 O HOH A 711 26.327 11.996 36.423 1.00 31.84 O +HETATM 3375 O HOH A 712 14.468 -15.470 16.381 1.00 31.91 O +HETATM 3376 O HOH A 713 14.387 -10.808 1.360 1.00 31.94 O +HETATM 3377 O HOH A 714 5.071 11.869 25.989 1.00 32.06 O +HETATM 3378 O HOH A 715 -0.780 29.432 8.957 1.00 32.15 O +HETATM 3379 O HOH A 716 -3.847 -9.456 14.210 1.00 32.36 O +HETATM 3380 O HOH A 717 3.239 -16.759 25.261 1.00 32.39 O +HETATM 3381 O HOH A 718 29.968 0.771 12.289 1.00 32.86 O +HETATM 3382 O HOH A 719 0.260 -18.601 0.618 1.00 33.00 O +HETATM 3383 O HOH A 720 31.379 9.842 19.771 1.00 33.03 O +HETATM 3384 O HOH A 721 4.276 -21.809 10.462 1.00 33.28 O +HETATM 3385 O HOH A 722 2.494 11.437 26.990 1.00 33.49 O +HETATM 3386 O HOH A 723 -4.607 7.041 -0.052 1.00 33.72 O +HETATM 3387 O HOH A 724 13.337 22.142 1.180 1.00 33.83 O +HETATM 3388 O HOH A 725 -2.208 -14.484 7.919 1.00 33.85 O +HETATM 3389 O HOH A 726 21.701 15.011 12.180 1.00 33.87 O +HETATM 3390 O HOH A 727 21.837 23.468 21.209 1.00 33.92 O +HETATM 3391 O HOH A 728 -13.519 8.117 23.689 1.00 34.05 O +HETATM 3392 O HOH A 729 1.766 13.484 32.584 1.00 34.10 O +HETATM 3393 O HOH A 730 -8.117 3.017 1.919 1.00 34.20 O +HETATM 3394 O HOH A 731 0.600 -17.612 9.629 1.00 34.52 O +HETATM 3395 O HOH A 732 3.126 -25.126 18.273 1.00 34.54 O +HETATM 3396 O HOH A 733 30.269 16.287 17.426 1.00 34.64 O +HETATM 3397 O HOH A 734 0.485 -9.938 23.615 1.00 34.69 O +HETATM 3398 O HOH A 735 -5.603 3.484 1.209 1.00 34.72 O +HETATM 3399 O HOH A 736 21.698 25.106 25.714 1.00 34.74 O +HETATM 3400 O HOH A 737 30.374 -3.078 17.791 1.00 34.76 O +HETATM 3401 O HOH A 738 -3.850 -19.145 18.619 1.00 34.87 O +HETATM 3402 O HOH A 739 1.656 14.031 -7.529 1.00 34.88 O +HETATM 3403 O HOH A 740 8.535 -22.471 28.231 1.00 34.90 O +HETATM 3404 O HOH A 741 1.786 27.723 12.561 1.00 34.96 O +HETATM 3405 O HOH A 742 4.409 7.021 38.495 1.00 35.00 O +HETATM 3406 O HOH A 743 2.346 -19.949 -0.646 1.00 35.09 O +HETATM 3407 O HOH A 744 8.268 -15.113 -4.608 1.00 35.15 O +HETATM 3408 O HOH A 745 25.652 23.638 24.937 1.00 35.20 O +HETATM 3409 O HOH A 746 -5.382 30.814 7.174 1.00 35.33 O +HETATM 3410 O HOH A 747 2.964 29.592 11.131 1.00 35.49 O +HETATM 3411 O HOH A 748 23.423 -11.097 22.762 1.00 35.52 O +HETATM 3412 O HOH A 749 2.855 -2.538 13.127 1.00 35.68 O +HETATM 3413 O HOH A 750 -0.233 7.894 -6.785 1.00 35.92 O +HETATM 3414 O HOH A 751 14.485 31.682 27.360 1.00 35.93 O +HETATM 3415 O HOH A 752 -2.813 -6.435 22.362 1.00 35.94 O +HETATM 3416 O HOH A 753 26.605 19.064 18.462 1.00 35.98 O +HETATM 3417 O HOH A 754 30.995 -1.272 25.863 1.00 36.00 O +HETATM 3418 O HOH A 755 -16.494 10.363 16.765 1.00 36.00 O +HETATM 3419 O HOH A 756 20.937 29.564 1.161 1.00 36.02 O +HETATM 3420 O HOH A 757 7.582 -1.131 41.875 1.00 36.16 O +HETATM 3421 O HOH A 758 8.146 -10.477 28.244 1.00 36.17 O +HETATM 3422 O HOH A 759 5.679 -20.543 6.443 1.00 36.24 O +HETATM 3423 O HOH A 760 -0.737 -5.490 -0.303 1.00 36.31 O +HETATM 3424 O HOH A 761 21.704 26.307 12.519 1.00 36.37 O +HETATM 3425 O HOH A 762 15.754 -21.420 16.585 1.00 36.48 O +HETATM 3426 O HOH A 763 28.480 15.986 35.567 1.00 36.70 O +HETATM 3427 O HOH A 764 21.975 -8.935 28.642 1.00 36.93 O +HETATM 3428 O HOH A 765 21.288 6.283 39.402 1.00 37.29 O +HETATM 3429 O HOH A 766 10.253 18.621 -2.765 1.00 37.49 O +HETATM 3430 O HOH A 767 26.126 -10.873 22.549 1.00 37.66 O +HETATM 3431 O HOH A 768 29.187 12.395 16.089 1.00 37.75 O +HETATM 3432 O HOH A 769 -13.521 14.638 2.016 1.00 38.00 O +HETATM 3433 O HOH A 770 34.860 11.133 26.916 1.00 38.02 O +HETATM 3434 O HOH A 771 26.102 14.724 35.173 1.00 38.71 O +HETATM 3435 O HOH A 772 19.913 30.090 19.211 1.00 38.72 O +HETATM 3436 O HOH A 773 4.396 -16.522 -4.088 1.00 38.91 O +HETATM 3437 O HOH A 774 14.259 -17.955 15.711 1.00 39.03 O +HETATM 3438 O HOH A 775 21.173 -17.060 14.254 1.00 39.11 O +HETATM 3439 O HOH A 776 -0.436 -4.977 28.940 1.00 39.26 O +HETATM 3440 O HOH A 777 -10.087 7.892 25.229 1.00 39.36 O +HETATM 3441 O HOH A 778 -13.903 -1.045 20.564 1.00 39.42 O +HETATM 3442 O HOH A 779 -11.069 -2.461 11.198 1.00 39.66 O +HETATM 3443 O HOH A 780 13.438 -1.048 -1.003 1.00 39.66 O +HETATM 3444 O HOH A 781 13.879 21.011 -1.302 1.00 39.72 O +HETATM 3445 O HOH A 782 -8.778 24.628 20.774 1.00 39.81 O +HETATM 3446 O HOH A 783 -12.709 22.541 14.280 1.00 39.81 O +HETATM 3447 O HOH A 784 1.647 -8.621 27.608 1.00 39.94 O +HETATM 3448 O HOH A 785 16.907 -19.695 2.292 1.00 40.00 O +HETATM 3449 O HOH A 786 7.496 4.329 -7.655 1.00 40.31 O +HETATM 3450 O HOH A 787 1.094 26.994 -4.577 1.00 40.52 O +HETATM 3451 O HOH A 788 34.655 12.851 31.575 1.00 40.52 O +HETATM 3452 O HOH A 789 5.732 5.906 13.468 1.00 40.79 O +HETATM 3453 O HOH A 790 -11.811 5.075 4.090 1.00 41.00 O +HETATM 3454 O HOH A 791 -7.756 29.095 18.661 1.00 41.36 O +HETATM 3455 O HOH A 792 -0.541 -0.869 -1.302 1.00 41.43 O +HETATM 3456 O HOH A 793 13.193 29.915 35.159 1.00 41.75 O +HETATM 3457 O HOH A 794 -5.522 -5.897 9.765 1.00 41.95 O +HETATM 3458 O HOH A 795 10.909 9.400 -3.641 1.00 42.78 O +HETATM 3459 O HOH A 796 4.379 14.558 38.544 1.00 42.84 O +HETATM 3460 O HOH A 797 29.929 -3.158 27.205 1.00 42.88 O +HETATM 3461 O HOH A 798 14.721 7.550 1.308 1.00 43.30 O +HETATM 3462 O HOH A 799 -7.767 -7.734 2.523 1.00 43.67 O +HETATM 3463 O HOH A 800 17.292 -16.388 26.205 1.00 43.73 O +HETATM 3464 O HOH A 801 2.985 26.234 33.434 1.00 43.90 O +HETATM 3465 O HOH A 802 3.649 -20.558 8.232 1.00 44.00 O +HETATM 3466 O HOH A 803 16.937 31.659 21.806 1.00 44.02 O +HETATM 3467 O HOH A 804 -9.805 -4.017 2.119 1.00 44.23 O +HETATM 3468 O HOH A 805 27.593 7.109 15.849 1.00 44.31 O +HETATM 3469 O HOH A 806 4.170 -1.839 30.821 1.00 44.42 O +HETATM 3470 O HOH A 807 -11.531 6.237 10.896 1.00 44.44 O +HETATM 3471 O HOH A 808 1.091 -24.259 24.230 1.00 44.45 O +HETATM 3472 O HOH A 809 23.436 -2.811 31.557 1.00 44.45 O +HETATM 3473 O HOH A 810 9.152 33.500 21.954 1.00 44.63 O +HETATM 3474 O HOH A 811 -6.047 13.075 -5.648 1.00 45.04 O +HETATM 3475 O HOH A 812 22.394 25.237 -0.040 1.00 45.23 O +HETATM 3476 O HOH A 813 6.351 11.265 -9.953 1.00 45.59 O +HETATM 3477 O HOH A 814 26.488 9.306 14.109 1.00 46.49 O +HETATM 3478 O HOH A 815 23.589 -5.226 30.424 1.00 46.75 O +HETATM 3479 O HOH A 816 -10.806 13.903 26.069 1.00 47.07 O +HETATM 3480 O HOH A 817 3.196 -19.428 12.094 1.00 47.18 O +HETATM 3481 O HOH A 818 23.270 1.347 35.432 1.00 48.66 O +HETATM 3482 O HOH A 819 -2.730 -12.030 -0.357 1.00 50.31 O +HETATM 3483 O HOH A 820 3.166 6.241 13.531 1.00 52.45 O +CONECT 2683 3092 +CONECT 3092 2683 3097 3108 3116 +CONECT 3092 3124 +CONECT 3093 3098 3128 +CONECT 3094 3101 3109 +CONECT 3095 3112 3117 +CONECT 3096 3120 3125 +CONECT 3097 3092 3098 3101 +CONECT 3098 3093 3097 3099 +CONECT 3099 3098 3100 3103 +CONECT 3100 3099 3101 3102 +CONECT 3101 3094 3097 3100 +CONECT 3102 3100 +CONECT 3103 3099 3104 +CONECT 3104 3103 3105 +CONECT 3105 3104 3106 3107 +CONECT 3106 3105 +CONECT 3107 3105 +CONECT 3108 3092 3109 3112 +CONECT 3109 3094 3108 3110 +CONECT 3110 3109 3111 3113 +CONECT 3111 3110 3112 3114 +CONECT 3112 3095 3108 3111 +CONECT 3113 3110 +CONECT 3114 3111 3115 +CONECT 3115 3114 +CONECT 3116 3092 3117 3120 +CONECT 3117 3095 3116 3118 +CONECT 3118 3117 3119 3121 +CONECT 3119 3118 3120 3122 +CONECT 3120 3096 3116 3119 +CONECT 3121 3118 +CONECT 3122 3119 3123 +CONECT 3123 3122 +CONECT 3124 3092 3125 3128 +CONECT 3125 3096 3124 3126 +CONECT 3126 3125 3127 3129 +CONECT 3127 3126 3128 3130 +CONECT 3128 3093 3124 3127 +CONECT 3129 3126 +CONECT 3130 3127 3131 +CONECT 3131 3130 3132 +CONECT 3132 3131 3133 3134 +CONECT 3133 3132 +CONECT 3134 3132 +CONECT 3135 3139 +CONECT 3136 3161 +CONECT 3137 3138 3146 3164 +CONECT 3138 3137 3139 +CONECT 3139 3135 3138 3140 +CONECT 3140 3139 3141 +CONECT 3141 3140 3142 3146 +CONECT 3142 3141 3143 +CONECT 3143 3142 3144 +CONECT 3144 3143 3145 3150 +CONECT 3145 3144 3147 +CONECT 3146 3137 3141 3155 +CONECT 3147 3145 3148 +CONECT 3148 3147 3149 +CONECT 3149 3148 3150 3153 3154 +CONECT 3150 3144 3149 3151 +CONECT 3151 3150 3152 +CONECT 3152 3151 3153 +CONECT 3153 3149 3152 3156 +CONECT 3154 3149 +CONECT 3155 3146 +CONECT 3156 3153 3157 3158 +CONECT 3157 3156 +CONECT 3158 3156 3159 +CONECT 3159 3158 3160 +CONECT 3160 3159 3161 +CONECT 3161 3136 3160 3162 3163 +CONECT 3162 3161 +CONECT 3163 3161 +CONECT 3164 3137 +MASTER 292 0 2 19 10 0 9 6 3482 1 75 32 +END
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/drugbank_drugs.inchi Tue Mar 26 13:00:19 2013 -0400 @@ -0,0 +1,2 @@ +InChI=1S/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)/t38-,39-,40-,41-,42-,43-,44-,45+,46-/m0/s1 +InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29-,30-,31-,32-,33-,34-/m0/s1
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0 0 0 + 8.4488 -0.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1678 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3366 -1.6628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6060 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3932 -5.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3932 -6.2467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6741 -5.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 10 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 11 2 0 0 0 0 + 6 7 1 0 0 0 0 + 6 12 1 6 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 16 8 1 6 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 72 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 21 1 0 0 0 0 + 19 20 1 0 0 0 0 + 22 21 1 6 0 0 0 + 21 27 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 28 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 31 2 0 0 0 0 + 25 26 1 0 0 0 0 + 25 32 1 1 0 0 0 + 26 36 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 57 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 34 2 0 0 0 0 + 33 35 1 0 0 0 0 + 36 37 1 0 0 0 0 + 36 38 2 0 0 0 0 + 37 39 1 1 0 0 0 + 37 44 1 0 0 0 0 + 39 40 1 0 0 0 0 + 40 41 1 0 0 0 0 + 41 42 1 0 0 0 0 + 41 43 2 0 0 0 0 + 44 49 1 0 0 0 0 + 45 47 1 0 0 0 0 + 45 52 1 0 0 0 0 + 45 46 2 0 0 0 0 + 46 53 1 0 0 0 0 + 48 47 1 1 0 0 0 + 48 61 1 0 0 0 0 + 48 49 1 0 0 0 0 + 49 62 2 0 0 0 0 + 50 51 1 0 0 0 0 + 50 52 2 0 0 0 0 + 51 53 2 0 0 0 0 + 54 55 1 0 0 0 0 + 54 60 1 0 0 0 0 + 55 56 1 0 0 0 0 + 55 70 2 0 0 0 0 + 56 57 1 0 0 0 0 + 58 59 2 0 0 0 0 + 58 60 1 0 0 0 0 + 58 61 1 0 0 0 0 + 60 63 1 1 0 0 0 + 63 65 1 0 0 0 0 + 64 66 2 0 0 0 0 + 64 65 1 0 0 0 0 + 65 68 2 0 0 0 0 + 66 67 1 0 0 0 0 + 67 69 2 0 0 0 0 + 67 71 1 0 0 0 0 + 68 69 1 0 0 0 0 + 72 73 2 3 0 0 0 + 72 74 1 0 0 0 0 +M END +> <DRUGBANK_ID> +DB00035 + +> <DRUG_GROUPS> +approved + +> <GENERIC_NAME> +Desmopressin + +> <SYNONYMS> +1-Desamino-8-D-arginine vasopressin; Desmopresina [INN-Spanish]; Desmopressine [INN-French]; Desmopressinum [INN-Latin] + +> <SALTS> +Desmopressin acetate + +> <BRANDS> +Adiuretin; Concentraid; DDAVP; Minirin; Stimate + +> <CHEMICAL_FORMULA> +C46H64N14O12S2 + +> <MOLECULAR_WEIGHT> +1069.217 + +> <EXACT_MASS> +1068.426954962 + +> <IUPAC_NAME> +(2S)-2-{[(2S)-1-{[(4R,7S,10S,13S,16S)-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-5-carbamimidamido-N-(carbamoylmethyl)pentanamide + +> <INCHI_IDENTIFIER> +InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29-,30-,31-,32-,33-,34-/m0/s1 + +> <INCHI_KEY> +InChIKey=NFLWUMRGJYTJIN-NXBWRCJVSA-N + +> <SMILES> +NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O + +> <JCHEM_ACCEPTOR_COUNT> +15 + +> <JCHEM_DONOR_COUNT> +14 + +> <JCHEM_ACIDIC_PKA> +11.34 + +> <ALOGPS_LOGP> +-1 + +> <JCHEM_LOGP> +-6.1 + +> <ALOGPS_LOGS> +-4 + +> <JCHEM_POLARIZABILITY> +106.19 + +> <JCHEM_POLAR_SURFACE_AREA> +435.41 + +> <JCHEM_REFRACTIVITY> +279.78 + +> <JCHEM_ROTATABLE_BOND_COUNT> +19 + +> <ALOGPS_SOLUBILITY> +1.10e-01 g/l + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/drugbank_drugs.smi Tue Mar 26 13:00:19 2013 -0400 @@ -0,0 +1,2 @@ +O=C(N1[C@@H](CCC1)C(=O)NNC(=O)N)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1NC(=O)CC1)Cc1[nH]cnc1)Cc1c2c([nH]c1)cccc2)CO)Cc1ccc(O)cc1)COC(C)(C)C)CC(C)C)CCCN=C(N)N Goserelin +NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCSSC1)Cc1ccc(cc1)O)CC(=O)N)CCCNC(=N)N Desmopressin