data_c34165_5ojt ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID c34165_5ojt _Entry.Title ; Structure-Activity Relationships and Biological Characterization of a Novel, Potent and Serum Stable C-X-C chemokine receptor type 4 (CXCR4) Antagonist ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-07-24 _Entry.Accession_date 2017-07-24 _Entry.Last_release_date 2017-11-13 _Entry.Original_release_date 2017-11-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.10 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 D. Brancaccio D. . . . c34165_5ojt 2 A. Carotenuto A. . . . c34165_5ojt stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CXCR4 . c34165_5ojt 'PEPTIDE BINDING PROTEIN' . c34165_5ojt stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 c34165_5ojt spectral_peak_list 1 c34165_5ojt stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 50 c34165_5ojt stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2017-11-17 . original BMRB . c34165_5ojt stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5OJT 'BMRB Entry Tracking System' c34165_5ojt stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID c34165_5ojt _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acs.jmedchem.7b01062 _Citation.PubMed_ID 29125295 _Citation.Full_citation . _Citation.Title ; Structure-Activity Relationships and Biological Characterization of a Novel, Potent and Serum Stable C-X-C chemokine receptor type 4 (CXCR4) Antagonist. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM JMCMAR _Citation.Journal_ISSN 1520-4804 _Citation.Journal_CSD 0151 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 S. 'Di Maro' S. . . . c34165_5ojt 1 2 F. 'Di Leva' F. S. . . c34165_5ojt 1 3 A. Trotta A. M. . . c34165_5ojt 1 4 D. Brancaccio D. . . . c34165_5ojt 1 5 L. Portella L. . . . c34165_5ojt 1 6 M. Aurilio M. . . . c34165_5ojt 1 7 S. Tomassi S. . . . c34165_5ojt 1 8 A. Messere A. . . . c34165_5ojt 1 9 D. Sementa D. . . . c34165_5ojt 1 10 S. Lastoria S. . . . c34165_5ojt 1 11 A. Carotenuto A. . . . c34165_5ojt 1 12 E. Novellino E. . . . c34165_5ojt 1 13 S. Scala S. . . . c34165_5ojt 1 14 L. Marinelli L. . . . c34165_5ojt 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID c34165_5ojt _Assembly.ID 1 _Assembly.Name ACE-ARG-ALA-(D)CYS-ARG-BNA-HIS-PEN _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . c34165_5ojt 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID c34165_5ojt _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XRAXRXHX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 999.237 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ACE . c34165_5ojt 1 2 . ARG . c34165_5ojt 1 3 . ALA . c34165_5ojt 1 4 . DCY . c34165_5ojt 1 5 . ARG . c34165_5ojt 1 6 . NAL . c34165_5ojt 1 7 . HIS . c34165_5ojt 1 8 . LE1 . c34165_5ojt 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ACE 1 1 c34165_5ojt 1 . ARG 2 2 c34165_5ojt 1 . ALA 3 3 c34165_5ojt 1 . DCY 4 4 c34165_5ojt 1 . ARG 5 5 c34165_5ojt 1 . NAL 6 6 c34165_5ojt 1 . HIS 7 7 c34165_5ojt 1 . LE1 8 8 c34165_5ojt 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID c34165_5ojt _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . c34165_5ojt 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID c34165_5ojt _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . c34165_5ojt 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID c34165_5ojt _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 c34165_5ojt ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 c34165_5ojt ACE CC=O SMILES_CANONICAL CACTVS 3.341 c34165_5ojt ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 c34165_5ojt ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 c34165_5ojt ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 c34165_5ojt ACE O=CC SMILES ACDLabs 10.04 c34165_5ojt ACE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 c34165_5ojt ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 c34165_5ojt ACE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . c34165_5ojt ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . c34165_5ojt ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . c34165_5ojt ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . c34165_5ojt ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . c34165_5ojt ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . c34165_5ojt ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . c34165_5ojt ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . c34165_5ojt ACE 2 . SING C CH3 no N 2 . c34165_5ojt ACE 3 . SING C H no N 3 . c34165_5ojt ACE 4 . SING CH3 H1 no N 4 . c34165_5ojt ACE 5 . SING CH3 H2 no N 5 . c34165_5ojt ACE 6 . SING CH3 H3 no N 6 . c34165_5ojt ACE stop_ save_ save_chem_comp_DCY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DCY _Chem_comp.Entry_ID c34165_5ojt _Chem_comp.ID DCY _Chem_comp.Provenance PDB _Chem_comp.Name D-CYSTEINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DCY _Chem_comp.PDB_code DCY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code DCY _Chem_comp.Number_atoms_all 14 _Chem_comp.Number_atoms_nh 7 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O2 S' _Chem_comp.Formula_weight 121.158 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1F57 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C(C(=O)O)N)S SMILES 'OpenEye OEToolkits' 1.5.0 c34165_5ojt DCY C([C@H](C(=O)O)N)S SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 c34165_5ojt DCY InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 c34165_5ojt DCY N[C@H](CS)C(O)=O SMILES_CANONICAL CACTVS 3.341 c34165_5ojt DCY N[CH](CS)C(O)=O SMILES CACTVS 3.341 c34165_5ojt DCY O=C(O)C(N)CS SMILES ACDLabs 10.04 c34165_5ojt DCY XUJNEKJLAYXESH-UWTATZPHSA-N InChIKey InChI 1.03 c34165_5ojt DCY stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-sulfanyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 c34165_5ojt DCY D-cysteine 'SYSTEMATIC NAME' ACDLabs 10.04 c34165_5ojt DCY stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.380 . -11.139 . 23.139 . 1.592 0.453 0.079 1 . c34165_5ojt DCY CA CA CA CA . C . . S 0 . . . 1 no no . . . . 9.835 . -9.750 . 23.203 . 0.145 0.444 -0.175 2 . c34165_5ojt DCY C C C C . C . . N 0 . . . 1 no no . . . . 9.754 . -9.262 . 24.656 . -0.113 -0.000 -1.591 3 . c34165_5ojt DCY O O O O . O . . N 0 . . . 1 no no . . . . 9.179 . -8.183 . 24.900 . 0.649 -0.765 -2.133 4 . c34165_5ojt DCY CB CB CB CB . C . . N 0 . . . 1 no no . . . . 10.742 . -8.821 . 22.398 . -0.537 -0.521 0.795 5 . c34165_5ojt DCY SG SG SG SG . S . . N 0 . . . 1 no no . . . . 12.422 . -8.587 . 23.046 . -0.226 0.014 2.500 6 . c34165_5ojt DCY OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 10.282 . -9.969 . 25.533 . -1.190 0.452 -2.251 7 . c34165_5ojt DCY H H H H . H . . N 0 . . . 1 no no . . . . 10.433 . -11.463 . 22.173 . 2.010 1.018 -0.644 8 . c34165_5ojt DCY H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 9.845 . -11.781 . 23.723 . 1.917 -0.491 -0.065 9 . c34165_5ojt DCY HA HA HA HA . H . . N 0 . . . 1 no no . . . . 8.805 . -9.745 . 22.774 . -0.255 1.447 -0.030 10 . c34165_5ojt DCY HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.790 . -9.164 . 21.338 . -1.610 -0.527 0.606 11 . c34165_5ojt DCY HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 10.246 . -7.830 . 22.265 . -0.137 -1.525 0.651 12 . c34165_5ojt DCY HG HG HG HG . H . . N 0 . . . 1 no no . . . . 12.986 . -8.009 . 22.545 . -0.893 -0.942 3.171 13 . c34165_5ojt DCY HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 10.231 . -9.667 . 26.432 . -1.356 0.166 -3.160 14 . c34165_5ojt DCY stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . c34165_5ojt DCY 2 . SING N H no N 2 . c34165_5ojt DCY 3 . SING N H2 no N 3 . c34165_5ojt DCY 4 . SING CA C no N 4 . c34165_5ojt DCY 5 . SING CA CB no N 5 . c34165_5ojt DCY 6 . SING CA HA no N 6 . c34165_5ojt DCY 7 . DOUB C O no N 7 . c34165_5ojt DCY 8 . SING C OXT no N 8 . c34165_5ojt DCY 9 . SING CB SG no N 9 . c34165_5ojt DCY 10 . SING CB HB2 no N 10 . c34165_5ojt DCY 11 . SING CB HB3 no N 11 . c34165_5ojt DCY 12 . SING SG HG no N 12 . c34165_5ojt DCY 13 . SING OXT HXT no N 13 . c34165_5ojt DCY stop_ save_ save_chem_comp_NAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAL _Chem_comp.Entry_ID c34165_5ojt _Chem_comp.ID NAL _Chem_comp.Provenance PDB _Chem_comp.Name BETA-(2-NAPHTHYL)-ALANINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code NAL _Chem_comp.PDB_code NAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code NAL _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 16 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C13 H13 N O2' _Chem_comp.Formula_weight 215.248 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2ITK _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1 InChI InChI 1.03 c34165_5ojt NAL JPZXHKDZASGCLU-LBPRGKRZSA-N InChIKey InChI 1.03 c34165_5ojt NAL N[C@@H](Cc1ccc2ccccc2c1)C(O)=O SMILES_CANONICAL CACTVS 3.370 c34165_5ojt NAL N[CH](Cc1ccc2ccccc2c1)C(O)=O SMILES CACTVS 3.370 c34165_5ojt NAL O=C(O)C(N)Cc2ccc1c(cccc1)c2 SMILES ACDLabs 12.01 c34165_5ojt NAL c1ccc2cc(ccc2c1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 c34165_5ojt NAL c1ccc2cc(ccc2c1)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 c34165_5ojt NAL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-(naphthalen-2-yl)propanoic acid (non-preferred name)' 'SYSTEMATIC NAME' ACDLabs 12.01 c34165_5ojt NAL '(2S)-2-azanyl-3-naphthalen-2-yl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 c34165_5ojt NAL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . 40.838 . 28.486 . 22.485 . -0.616 0.617 -0.580 1 . c34165_5ojt NAL C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 39.512 . 28.736 . 22.947 . 0.209 -0.463 -0.507 2 . c34165_5ojt NAL C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 38.444 . 28.060 . 22.265 . -0.277 -1.713 -0.129 3 . c34165_5ojt NAL C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 38.645 . 27.166 . 21.158 . -1.592 -1.890 0.178 4 . c34165_5ojt NAL C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 39.985 . 26.941 . 20.710 . -2.474 -0.799 0.113 5 . c34165_5ojt NAL C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 40.308 . 26.077 . 19.612 . -3.837 -0.943 0.422 6 . c34165_5ojt NAL C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 41.647 . 25.860 . 19.177 . -4.662 0.137 0.348 7 . c34165_5ojt NAL C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 42.712 . 26.529 . 19.849 . -4.176 1.387 -0.030 8 . c34165_5ojt NAL C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 42.483 . 27.414 . 20.956 . -2.862 1.564 -0.337 9 . c34165_5ojt NAL C8A C8A C8A C8A . C . . N 0 . . . 1 yes no . . . . 41.111 . 27.613 . 21.374 . -1.978 0.474 -0.266 10 . c34165_5ojt NAL C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 39.099 . 29.637 . 24.117 . 1.670 -0.304 -0.839 11 . c34165_5ojt NAL CA CA CA CA . C . . S 0 . . . 1 no no . . . . 39.037 . 28.749 . 25.417 . 2.446 0.058 0.429 12 . c34165_5ojt NAL C C C C . C . . N 0 . . . 1 no no . . . . 39.308 . 29.631 . 26.639 . 3.921 0.096 0.122 13 . c34165_5ojt NAL N N N N . N . . N 0 . . . 1 no no . . . . 37.817 . 27.857 . 25.721 . 2.011 1.377 0.908 14 . c34165_5ojt NAL O O O O . O . . N 0 . . . 1 no no . . . . 38.129 . 30.095 . 27.173 . 4.471 1.155 -0.068 15 . c34165_5ojt NAL OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 40.467 . 29.850 . 27.268 . 4.623 -1.046 0.059 16 . c34165_5ojt NAL H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 41.665 . 28.968 . 22.986 . -0.225 1.580 -0.874 17 . c34165_5ojt NAL H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 37.433 . 28.233 . 22.603 . 0.399 -2.553 -0.078 18 . c34165_5ojt NAL H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 37.809 . 26.678 . 20.678 . -1.954 -2.865 0.468 19 . c34165_5ojt NAL H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 39.506 . 25.572 . 19.095 . -4.228 -1.906 0.716 20 . c34165_5ojt NAL H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 41.853 . 25.198 . 18.349 . -5.710 0.023 0.586 21 . c34165_5ojt NAL H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 43.725 . 26.364 . 19.514 . -4.852 2.227 -0.081 22 . c34165_5ojt NAL H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 43.301 . 27.911 . 21.457 . -2.500 2.539 -0.629 23 . c34165_5ojt NAL H91 H91 H91 H91 . H . . N 0 . . . 1 no no . . . . 39.835 . 30.444 . 24.248 . 2.054 -1.240 -1.245 24 . c34165_5ojt NAL H92 H92 H92 H92 . H . . N 0 . . . 1 no no . . . . 38.113 . 30.082 . 23.919 . 1.791 0.488 -1.578 25 . c34165_5ojt NAL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 39.807 . 27.998 . 25.189 . 2.254 -0.690 1.198 26 . c34165_5ojt NAL H H H H . H . . N 0 . . . 1 no no . . . . 37.964 . 27.374 . 26.584 . 2.462 1.611 1.780 27 . c34165_5ojt NAL H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 36.998 . 28.426 . 25.793 . 2.179 2.088 0.212 28 . c34165_5ojt NAL HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.307 . 30.338 . 28.067 . 5.566 -0.971 -0.140 29 . c34165_5ojt NAL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C6 C5 yes N 1 . c34165_5ojt NAL 2 . SING C6 C7 yes N 2 . c34165_5ojt NAL 3 . SING C5 C4A yes N 3 . c34165_5ojt NAL 4 . DOUB C7 C8 yes N 4 . c34165_5ojt NAL 5 . DOUB C4A C4 yes N 5 . c34165_5ojt NAL 6 . SING C4A C8A yes N 6 . c34165_5ojt NAL 7 . SING C8 C8A yes N 7 . c34165_5ojt NAL 8 . SING C4 C3 yes N 8 . c34165_5ojt NAL 9 . DOUB C8A C1 yes N 9 . c34165_5ojt NAL 10 . DOUB C3 C2 yes N 10 . c34165_5ojt NAL 11 . SING C1 C2 yes N 11 . c34165_5ojt NAL 12 . SING C2 C9 no N 12 . c34165_5ojt NAL 13 . SING C9 CA no N 13 . c34165_5ojt NAL 14 . SING CA N no N 14 . c34165_5ojt NAL 15 . SING CA C no N 15 . c34165_5ojt NAL 16 . DOUB C O no N 16 . c34165_5ojt NAL 17 . SING C OXT no N 17 . c34165_5ojt NAL 18 . SING C1 H1 no N 18 . c34165_5ojt NAL 19 . SING C3 H3 no N 19 . c34165_5ojt NAL 20 . SING C4 H4 no N 20 . c34165_5ojt NAL 21 . SING C5 H5 no N 21 . c34165_5ojt NAL 22 . SING C6 H6 no N 22 . c34165_5ojt NAL 23 . SING C7 H7 no N 23 . c34165_5ojt NAL 24 . SING C8 H8 no N 24 . c34165_5ojt NAL 25 . SING C9 H91 no N 25 . c34165_5ojt NAL 26 . SING C9 H92 no N 26 . c34165_5ojt NAL 27 . SING CA HA no N 27 . c34165_5ojt NAL 28 . SING N H no N 28 . c34165_5ojt NAL 29 . SING N H2 no N 29 . c34165_5ojt NAL 30 . SING OXT HXT no N 30 . c34165_5ojt NAL stop_ save_ save_chem_comp_LE1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LE1 _Chem_comp.Entry_ID c34165_5ojt _Chem_comp.ID LE1 _Chem_comp.Provenance PDB _Chem_comp.Name 3-sulfanyl-L-valine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code LE1 _Chem_comp.PDB_code LE1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code LE1 _Chem_comp.Number_atoms_all 20 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID VAL _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms L-LE1ICILLAMINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 N O2 S' _Chem_comp.Formula_weight 149.211 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)(C(C(=O)O)N)S SMILES 'OpenEye OEToolkits' 1.5.0 c34165_5ojt LE1 CC(C)(S)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 c34165_5ojt LE1 CC(C)(S)[CH](N)C(O)=O SMILES CACTVS 3.341 c34165_5ojt LE1 CC(C)([C@@H](C(=O)O)N)S SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 c34165_5ojt LE1 InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1 InChI InChI 1.03 c34165_5ojt LE1 O=C(O)C(N)C(S)(C)C SMILES ACDLabs 10.04 c34165_5ojt LE1 VVNCNSJFMMFHPL-GSVOUGTGSA-N InChIKey InChI 1.03 c34165_5ojt LE1 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-amino-3-methyl-3-sulfanyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 c34165_5ojt LE1 3-sulfanyl-L-valine 'SYSTEMATIC NAME' ACDLabs 10.04 c34165_5ojt LE1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O O O O . O . . N 0 . . . 1 no no . . . . 12.964 . -6.029 . 9.096 . 2.327 -0.737 0.583 1 . c34165_5ojt LE1 C C C C . C . . N 0 . . . 1 no no . . . . 11.736 . -6.156 . 9.121 . 1.707 -0.024 -0.170 2 . c34165_5ojt LE1 CA CA CA CA . C . . R 0 . . . 1 no no . . . . 10.865 . -4.964 . 8.835 . 0.326 -0.422 -0.620 3 . c34165_5ojt LE1 N N N N . N . . N 0 . . . 1 no no . . . . 9.630 . -5.346 . 8.129 . 0.145 -1.867 -0.424 4 . c34165_5ojt LE1 CB CB CB CB . C . . N 0 . . . 1 no no . . . . 10.581 . -4.166 . 10.121 . -0.717 0.338 0.201 5 . c34165_5ojt LE1 C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 11.873 . -3.591 . 10.657 . -0.546 -0.001 1.683 6 . c34165_5ojt LE1 C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 9.913 . -5.026 . 11.171 . -0.529 1.843 -0.003 7 . c34165_5ojt LE1 SG SG SG SG . S . . N 0 . . . 1 no no . . . . 9.476 . -2.825 . 9.724 . -2.381 -0.142 -0.340 8 . c34165_5ojt LE1 OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 11.148 . -7.425 . 9.420 . 2.248 1.127 -0.602 9 . c34165_5ojt LE1 HA HA HA HA . H . . N 0 . . . 1 no no . . . . 11.418 . -4.299 . 8.155 . 0.204 -0.181 -1.676 10 . c34165_5ojt LE1 HN HN HN HN . H . . N 0 . . . 1 no no . . . . 8.882 . -5.433 . 8.787 . 0.780 -2.393 -1.005 11 . c34165_5ojt LE1 HNA HNA HNA HNA . H . . N 0 . . . 1 no yes . . . . 9.401 . -4.644 . 7.455 . 0.253 -2.116 0.548 12 . c34165_5ojt LE1 H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 12.584 . -3.451 . 9.829 . 0.454 0.288 2.009 13 . c34165_5ojt LE1 H9A H9A H9A H9A . H . . N 0 . . . 1 no no . . . . 11.672 . -2.621 . 11.135 . -1.289 0.541 2.268 14 . c34165_5ojt LE1 H9B H9B H9B H9B . H . . N 0 . . . 1 no no . . . . 12.303 . -4.283 . 11.397 . -0.680 -1.072 1.829 15 . c34165_5ojt LE1 H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 9.751 . -6.037 . 10.769 . -0.651 2.084 -1.059 16 . c34165_5ojt LE1 H8A H8A H8A H8A . H . . N 0 . . . 1 no no . . . . 10.557 . -5.084 . 12.061 . -1.272 2.385 0.582 17 . c34165_5ojt LE1 H8B H8B H8B H8B . H . . N 0 . . . 1 no no . . . . 8.945 . -4.582 . 11.447 . 0.470 2.131 0.322 18 . c34165_5ojt LE1 HSG HSG HSG HSG . H . . N 0 . . . 1 no no . . . . 9.207 . -2.151 . 10.802 . -3.181 0.592 0.454 19 . c34165_5ojt LE1 HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 11.834 . -8.064 . 9.575 . 3.135 1.342 -0.282 20 . c34165_5ojt LE1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB O C no N 1 . c34165_5ojt LE1 2 . SING C OXT no N 2 . c34165_5ojt LE1 3 . SING CA C no N 3 . c34165_5ojt LE1 4 . SING CA CB no N 4 . c34165_5ojt LE1 5 . SING CA HA no N 5 . c34165_5ojt LE1 6 . SING N CA no N 6 . c34165_5ojt LE1 7 . SING N HN no N 7 . c34165_5ojt LE1 8 . SING N HNA no N 8 . c34165_5ojt LE1 9 . SING CB C9 no N 9 . c34165_5ojt LE1 10 . SING CB C8 no N 10 . c34165_5ojt LE1 11 . SING C9 H9 no N 11 . c34165_5ojt LE1 12 . SING C9 H9A no N 12 . c34165_5ojt LE1 13 . SING C9 H9B no N 13 . c34165_5ojt LE1 14 . SING C8 H8 no N 14 . c34165_5ojt LE1 15 . SING C8 H8A no N 15 . c34165_5ojt LE1 16 . SING C8 H8B no N 16 . c34165_5ojt LE1 17 . SING SG CB no N 17 . c34165_5ojt LE1 18 . SING SG HSG no N 18 . c34165_5ojt LE1 19 . SING OXT HXT no N 19 . c34165_5ojt LE1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID c34165_5ojt _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mM NA Peptide, 200 mM [U-99% 2H] SDS, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Peptide 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . c34165_5ojt 1 2 SDS '[U-99% 2H]' . . . . . . 200 . . mM . . . . c34165_5ojt 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID c34165_5ojt _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM c34165_5ojt 1 pH 5.5 . pH c34165_5ojt 1 pressure 1 . atm c34165_5ojt 1 temperature 298 . K c34165_5ojt 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID c34165_5ojt _Software.ID 1 _Software.Name DYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . c34165_5ojt 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' c34165_5ojt 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID c34165_5ojt _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . c34165_5ojt 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing c34165_5ojt 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID c34165_5ojt _Software.ID 3 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . c34165_5ojt 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection c34165_5ojt 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID c34165_5ojt _Software.ID 4 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . c34165_5ojt 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' c34165_5ojt 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID c34165_5ojt _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID c34165_5ojt _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 700 . . . c34165_5ojt 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID c34165_5ojt _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . c34165_5ojt 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . c34165_5ojt 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . c34165_5ojt 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID c34165_5ojt _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.00 . . . . . c34165_5ojt 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID c34165_5ojt _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . c34165_5ojt 1 2 '2D 1H-1H NOESY' . . . c34165_5ojt 1 3 '2D DQF-COSY' . . . c34165_5ojt 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.NEF_atom_name _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ACE H1 H 1 2.218 0.000 . . . . . . . A 1 ACE H1 . c34165_5ojt 1 2 . 1 1 1 1 ACE H2 H 1 2.218 0.000 . . . . . . . A 1 ACE H2 . c34165_5ojt 1 3 . 1 1 1 1 ACE H3 H 1 2.218 0.000 . . . . . . . A 1 ACE H3 . c34165_5ojt 1 4 . 1 1 2 2 ARG H H 1 8.119 0.000 . . . . . . . A 2 ARG H . c34165_5ojt 1 5 . 1 1 2 2 ARG HA H 1 4.157 0.000 . . . . . . . A 2 ARG HA . c34165_5ojt 1 6 . 1 1 2 2 ARG HB2 H 1 1.852 0.000 . . . . . . . A 2 ARG HB2 . c34165_5ojt 1 7 . 1 1 2 2 ARG HB3 H 1 1.852 0.000 . . . . . . . A 2 ARG HB3 . c34165_5ojt 1 8 . 1 1 2 2 ARG HG2 H 1 1.728 0.000 . . . . . . . A 2 ARG HG2 . c34165_5ojt 1 9 . 1 1 2 2 ARG HG3 H 1 1.728 0.000 . . . . . . . A 2 ARG HG3 . c34165_5ojt 1 10 . 1 1 2 2 ARG HD2 H 1 3.219 0.000 . . . . . . . A 2 ARG HD2 . c34165_5ojt 1 11 . 1 1 2 2 ARG HD3 H 1 3.219 0.000 . . . . . . . A 2 ARG HD3 . c34165_5ojt 1 12 . 1 1 2 2 ARG HE H 1 7.145 0.001 . . . . . . . A 2 ARG HE . c34165_5ojt 1 13 . 1 1 3 3 ALA H H 1 8.440 0.000 . . . . . . . A 3 ALA H . c34165_5ojt 1 14 . 1 1 3 3 ALA HA H 1 4.376 0.000 . . . . . . . A 3 ALA HA . c34165_5ojt 1 15 . 1 1 3 3 ALA HB1 H 1 1.477 0.001 . . . . . . . A 3 ALA HB1 . c34165_5ojt 1 16 . 1 1 3 3 ALA HB2 H 1 1.477 0.001 . . . . . . . A 3 ALA HB2 . c34165_5ojt 1 17 . 1 1 3 3 ALA HB3 H 1 1.477 0.001 . . . . . . . A 3 ALA HB3 . c34165_5ojt 1 18 . 1 1 4 4 DCY H H 1 7.852 0.000 . . . . . . . A 4 DCY H . c34165_5ojt 1 19 . 1 1 4 4 DCY HA H 1 4.350 0.000 . . . . . . . A 4 DCY HA . c34165_5ojt 1 20 . 1 1 4 4 DCY HB2 H 1 3.168 0.000 . . . . . . . A 4 DCY HB2 . c34165_5ojt 1 21 . 1 1 4 4 DCY HB3 H 1 3.286 0.000 . . . . . . . A 4 DCY HB3 . c34165_5ojt 1 22 . 1 1 5 5 ARG H H 1 8.096 0.000 . . . . . . . A 5 ARG H . c34165_5ojt 1 23 . 1 1 5 5 ARG HA H 1 4.181 0.000 . . . . . . . A 5 ARG HA . c34165_5ojt 1 24 . 1 1 5 5 ARG HB2 H 1 0.959 0.000 . . . . . . . A 5 ARG HB2 . c34165_5ojt 1 25 . 1 1 5 5 ARG HB3 H 1 1.137 0.000 . . . . . . . A 5 ARG HB3 . c34165_5ojt 1 26 . 1 1 5 5 ARG HG2 H 1 0.679 0.000 . . . . . . . A 5 ARG HG2 . c34165_5ojt 1 27 . 1 1 5 5 ARG HG3 H 1 0.851 0.000 . . . . . . . A 5 ARG HG3 . c34165_5ojt 1 28 . 1 1 5 5 ARG HD2 H 1 2.352 0.000 . . . . . . . A 5 ARG HD2 . c34165_5ojt 1 29 . 1 1 5 5 ARG HD3 H 1 2.565 0.002 . . . . . . . A 5 ARG HD3 . c34165_5ojt 1 30 . 1 1 5 5 ARG HE H 1 6.663 0.000 . . . . . . . A 5 ARG HE . c34165_5ojt 1 31 . 1 1 6 6 NAL H H 1 8.240 0.000 . . . . . . . A 6 NAL H . c34165_5ojt 1 32 . 1 1 6 6 NAL H1 H 1 7.745 0.000 . . . . . . . A 6 NAL H1 . c34165_5ojt 1 33 . 1 1 6 6 NAL H3 H 1 7.441 0.001 . . . . . . . A 6 NAL H3 . c34165_5ojt 1 34 . 1 1 6 6 NAL H4 H 1 7.797 0.000 . . . . . . . A 6 NAL H4 . c34165_5ojt 1 35 . 1 1 6 6 NAL H5 H 1 7.377 0.000 . . . . . . . A 6 NAL H5 . c34165_5ojt 1 36 . 1 1 6 6 NAL H6 H 1 7.714 0.001 . . . . . . . A 6 NAL H6 . c34165_5ojt 1 37 . 1 1 6 6 NAL H91 H 1 3.084 0.001 . . . . . . . A 6 NAL H91 . c34165_5ojt 1 38 . 1 1 6 6 NAL H92 H 1 3.255 0.000 . . . . . . . A 6 NAL H92 . c34165_5ojt 1 39 . 1 1 6 6 NAL HA H 1 4.919 0.003 . . . . . . . A 6 NAL HA . c34165_5ojt 1 40 . 1 1 7 7 HIS H H 1 8.560 0.002 . . . . . . . A 7 HIS H . c34165_5ojt 1 41 . 1 1 7 7 HIS HA H 1 4.561 0.002 . . . . . . . A 7 HIS HA . c34165_5ojt 1 42 . 1 1 7 7 HIS HB2 H 1 2.940 0.000 . . . . . . . A 7 HIS HB2 . c34165_5ojt 1 43 . 1 1 7 7 HIS HB3 H 1 3.422 0.000 . . . . . . . A 7 HIS HB3 . c34165_5ojt 1 44 . 1 1 7 7 HIS HD2 H 1 7.183 0.000 . . . . . . . A 7 HIS HD2 . c34165_5ojt 1 45 . 1 1 7 7 HIS HE1 H 1 8.489 0.001 . . . . . . . A 7 HIS HE1 . c34165_5ojt 1 46 . 1 1 8 8 LE1 H9 H 1 1.137 0.001 . . . . . . . A 8 LE1 H9 . c34165_5ojt 1 47 . 1 1 8 8 LE1 H9A H 1 1.137 0.001 . . . . . . . A 8 LE1 H9A . c34165_5ojt 1 48 . 1 1 8 8 LE1 H9B H 1 1.137 0.001 . . . . . . . A 8 LE1 H9B . c34165_5ojt 1 49 . 1 1 8 8 LE1 HA H 1 4.337 0.003 . . . . . . . A 8 LE1 HA . c34165_5ojt 1 50 . 1 1 8 8 LE1 HN H 1 7.743 0.001 . . . . . . . A 8 LE1 HN . c34165_5ojt 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID c34165_5ojt _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H1y # INAME 2 H1x 11 1.137 6.663 1 U 1.989e+03 0.00e+00 - 0 60 71 0 23 4.376 8.440 1 U 9.613e+03 0.00e+00 - 0 38 36 0 24 1.477 8.440 1 U 1.666e+04 0.00e+00 - 0 39 36 0 26 4.157 8.119 1 U 8.609e+03 0.00e+00 - 0 10 8 0 27 2.218 8.119 1 U 1.763e+04 0.00e+00 - 0 5 8 0 28 1.852 8.119 1 U 1.695e+04 0.00e+00 - 0 14 8 0 29 1.728 8.119 1 U 1.113e+04 0.00e+00 - 0 18 8 0 30 4.157 8.440 1 U 1.009e+04 0.00e+00 - 0 10 36 0 31 1.852 8.440 1 U 5.689e+03 0.00e+00 - 0 14 36 0 32 1.728 8.440 1 U 2.364e+03 0.00e+00 - 0 18 36 0 33 4.351 7.852 1 U 1.136e+04 0.00e+00 - 0 0 46 0 34 3.286 7.852 1 U 1.369e+04 0.00e+00 - 0 51 46 0 35 3.168 7.852 1 U 7.032e+03 0.00e+00 - 0 50 46 0 36 1.480 7.852 1 U 6.942e+03 0.00e+00 - 0 39 46 0 37 4.181 8.096 1 U 4.570e+03 0.00e+00 - 0 57 55 0 38 1.137 8.096 1 U 7.420e+03 0.00e+00 - 0 60 55 0 39 0.959 8.096 1 U 5.510e+03 0.00e+00 - 0 59 55 0 40 0.851 8.096 1 U 2.632e+03 0.00e+00 - 0 64 55 0 41 0.959 6.663 1 U 2.083e+03 0.00e+00 - 0 59 71 0 43 0.851 6.663 1 U 3.970e+03 0.00e+00 - 0 64 71 0 44 2.352 6.663 1 U 7.454e+03 0.00e+00 - 0 67 71 0 45 2.564 6.663 1 U 7.204e+03 0.00e+00 - 0 68 71 0 46 1.728 7.146 1 U 9.317e+03 0.00e+00 - 0 18 24 0 47 1.852 7.146 1 U 6.002e+03 0.00e+00 - 0 14 24 0 48 3.219 7.146 1 U 1.274e+04 0.00e+00 - 0 22 24 0 52 4.920 8.240 1 U 4.957e+03 0.00e+00 - 0 85 83 0 53 3.255 8.240 1 U 4.500e+03 0.00e+00 - 0 88 83 0 54 3.083 8.240 1 U 7.147e+03 0.00e+00 - 0 87 83 0 56 1.137 8.240 1 U 4.466e+03 0.00e+00 - 0 60 83 0 57 0.959 8.240 1 U 3.989e+03 0.00e+00 - 0 59 83 0 58 1.477 8.096 1 U 3.915e+03 0.00e+00 - 0 39 55 0 59 1.477 7.745 1 U 3.877e+03 0.00e+00 - 0 39 106 0 60 2.218 8.440 1 U 1.449e+03 0.00e+00 - 0 5 36 0 62 4.376 7.855 1 U 4.760e+03 0.00e+00 - 0 38 0 0 63 4.350 8.096 1 U 3.451e+03 0.00e+00 - 0 48 55 0 64 4.181 8.240 1 U 4.244e+03 0.00e+00 - 0 57 83 0 65 4.922 8.560 1 U 9.715e+03 0.00e+00 - 0 85 109 0 66 4.562 8.560 1 U 1.168e+04 0.00e+00 - 0 111 109 0 67 4.562 7.742 1 U 1.886e+04 0.00e+00 - 0 111 0 0 68 4.339 7.742 1 U 6.733e+03 0.00e+00 - 0 129 127 0 69 1.852 7.852 1 U 1.431e+03 0.00e+00 - 0 14 46 0 70 3.286 8.096 1 U 2.239e+03 0.00e+00 - 0 51 55 0 71 3.168 8.096 1 U 2.055e+03 0.00e+00 - 0 50 55 0 72 4.340 8.560 1 U 2.358e+03 0.00e+00 - 0 0 109 0 73 3.255 8.561 1 U 5.488e+03 0.00e+00 - 0 88 109 0 74 3.083 8.561 1 U 7.215e+03 0.00e+00 - 0 87 109 0 75 3.422 8.561 1 U 4.187e+03 0.00e+00 - 0 114 109 0 76 2.940 8.561 1 U 4.898e+03 0.00e+00 - 0 113 109 0 77 3.255 7.745 1 U 1.163e+04 0.00e+00 - 0 88 106 0 78 3.083 7.745 1 U 1.904e+04 0.00e+00 - 0 87 106 0 79 2.940 7.742 1 U 2.603e+03 0.00e+00 - 0 113 127 0 80 3.422 7.742 1 U 1.960e+03 0.00e+00 - 0 114 127 0 81 1.852 7.744 1 U 1.248e+03 0.00e+00 - 0 14 106 0 83 0.959 7.743 1 U 3.254e+03 0.00e+00 - 0 59 0 0 84 4.920 7.742 1 U 7.340e+03 0.00e+00 - 0 85 0 0 85 3.083 8.096 1 U 2.088e+03 0.00e+00 - 0 0 0 0 86 3.219 8.119 1 U 1.801e+03 0.00e+00 - 0 22 8 0 87 3.083 7.440 1 U 7.011e+03 0.00e+00 - 0 87 100 0 88 3.255 7.440 1 U 8.227e+03 0.00e+00 - 0 88 100 0 89 4.920 7.440 1 U 1.292e+04 0.00e+00 - 0 85 100 0 90 4.562 7.183 1 U 6.364e+03 0.00e+00 - 0 111 122 0 91 3.422 7.183 1 U 3.331e+03 0.00e+00 - 0 114 122 0 92 2.940 7.183 1 U 2.873e+03 0.00e+00 - 0 113 122 0 93 8.557 8.560 1 U 1.543e+05 0.00e+00 - 0 109 109 0 95 8.240 8.240 1 U 1.271e+05 0.00e+00 - 0 83 83 0 96 8.240 8.561 1 U 4.369e+03 0.00e+00 - 0 83 109 0 97 8.096 8.096 1 U 2.487e+05 0.00e+00 - 0 55 55 0 98 8.096 8.240 1 U 1.495e+04 0.00e+00 - 0 55 83 0 100 8.096 8.561 1 U 8.221e+02 0.00e+00 - 0 55 109 0 101 7.852 7.852 1 U 1.443e+05 0.00e+00 - 0 46 46 0 102 7.852 8.096 1 U 7.146e+03 0.00e+00 - 0 46 55 0 103 7.852 8.440 1 U 1.171e+04 0.00e+00 - 0 46 36 0 104 7.744 7.742 1 U 2.218e+05 0.00e+00 - 0 127 127 0 105 7.744 8.096 1 U 1.643e+03 0.00e+00 - 0 0 55 0 106 7.745 8.240 1 U 4.471e+03 0.00e+00 - 0 106 83 0 107 7.744 8.560 1 U 6.219e+03 0.00e+00 - 0 127 109 0 108 7.440 7.440 1 U 2.771e+05 0.00e+00 - 0 100 100 0 109 7.183 7.183 1 U 3.435e+05 0.00e+00 - 0 122 122 0 110 7.143 7.146 1 U 3.347e+05 0.00e+00 - 0 24 24 0 111 6.663 6.663 1 U 2.021e+05 0.00e+00 - 0 71 71 0 112 8.119 8.119 1 U 2.331e+05 0.00e+00 - 0 8 8 0 113 4.920 7.801 1 U 1.561e+03 0.00e+00 - 0 85 0 0 115 3.255 7.801 1 U 1.207e+03 0.00e+00 - 0 88 0 0 116 1.137 8.562 1 U 1.302e+03 0.00e+00 - 0 0 109 0 117 4.920 4.917 1 U 1.754e+04 0.00e+00 - 0 85 85 0 118 4.562 4.558 1 U 9.590e+03 0.00e+00 - 0 111 111 0 119 4.376 4.376 1 U 1.141e+05 0.00e+00 - 0 38 38 0 120 4.350 4.350 1 U 3.987e+05 0.00e+00 - 0 48 48 0 121 4.181 4.181 1 U 1.891e+05 0.00e+00 - 0 57 57 0 122 4.157 4.157 1 U 2.531e+05 0.00e+00 - 0 10 10 0 123 3.422 3.422 1 U 8.098e+04 0.00e+00 - 0 114 114 0 124 4.339 4.331 1 U 6.374e+04 0.00e+00 - 0 129 129 0 125 3.255 3.255 1 U 1.272e+05 0.00e+00 - 0 88 88 0 126 3.286 3.286 1 U 1.080e+05 0.00e+00 - 0 51 51 0 127 3.219 3.219 1 U 2.913e+05 0.00e+00 - 0 22 22 0 128 3.168 3.168 1 U 2.574e+05 0.00e+00 - 0 50 50 0 129 3.083 3.083 1 U 9.114e+04 0.00e+00 - 0 87 87 0 130 2.940 2.940 1 U 8.188e+04 0.00e+00 - 0 113 113 0 131 2.352 2.352 1 U 9.538e+04 0.00e+00 - 0 67 67 0 132 2.218 2.218 1 U 8.587e+05 0.00e+00 - 0 5 5 0 133 1.852 1.852 1 U 2.095e+05 0.00e+00 - 0 14 14 0 134 1.728 1.728 1 U 2.734e+05 0.00e+00 - 0 18 18 0 135 1.477 1.475 1 U 1.522e+06 0.00e+00 - 0 39 39 0 136 1.137 1.137 1 U 1.425e+06 0.00e+00 - 0 60 60 0 137 0.959 0.959 1 U 6.272e+04 0.00e+00 - 0 59 59 0 138 0.851 0.851 1 U 8.471e+04 0.00e+00 - 0 64 64 0 139 4.920 3.255 1 U 8.567e+03 0.00e+00 - 0 85 88 0 140 4.920 3.086 1 U 7.022e+03 0.00e+00 - 0 85 87 0 141 4.562 3.422 1 U 3.875e+03 0.00e+00 - 0 111 114 0 142 4.562 3.255 1 U 6.462e+02 0.00e+00 - 0 111 88 0 143 4.562 3.086 1 U 7.105e+02 0.00e+00 - 0 111 87 0 144 4.562 2.940 1 U 4.937e+03 0.00e+00 - 0 111 113 0 145 4.157 3.219 1 U 2.728e+03 0.00e+00 - 0 10 22 0 146 4.350 3.286 1 U 1.265e+04 0.00e+00 - 0 48 51 0 147 4.350 3.168 1 U 1.361e+04 0.00e+00 - 0 48 50 0 148 3.168 4.350 1 U 2.169e+04 0.00e+00 - 0 50 48 0 149 3.286 4.350 1 U 2.011e+04 0.00e+00 - 0 51 48 0 150 2.884 4.331 1 U 9.549e+02 0.00e+00 - 0 0 0 0 151 3.422 4.558 1 U 9.336e+02 0.00e+00 - 0 114 111 0 152 3.219 4.157 1 U 5.174e+03 0.00e+00 - 0 22 10 0 153 2.940 3.422 1 U 3.045e+04 0.00e+00 - 0 113 114 0 154 2.218 4.157 1 U 1.386e+03 0.00e+00 - 0 5 10 0 155 2.218 4.350 1 U 1.732e+03 0.00e+00 - 0 5 48 0 156 3.219 1.852 1 U 1.056e+04 0.00e+00 - 0 22 14 0 157 2.564 4.181 1 U 3.676e+03 0.00e+00 - 0 68 57 0 158 2.564 2.563 1 U 8.368e+04 0.00e+00 - 0 68 68 0 159 4.181 2.563 1 U 2.233e+03 0.00e+00 - 0 57 68 0 160 3.255 4.915 1 U 1.912e+03 0.00e+00 - 0 88 85 0 161 3.083 4.911 1 U 1.390e+03 0.00e+00 - 0 87 85 0 162 1.852 4.157 1 U 2.124e+04 0.00e+00 - 0 14 10 0 163 1.852 3.219 1 U 8.487e+03 0.00e+00 - 0 14 22 0 164 1.728 4.157 1 U 9.862e+03 0.00e+00 - 0 18 10 0 165 1.728 3.219 1 U 1.632e+04 0.00e+00 - 0 18 22 0 166 1.477 4.376 1 U 8.181e+03 0.00e+00 - 0 39 38 0 167 1.477 4.157 1 U 1.652e+03 0.00e+00 - 0 39 10 0 168 1.137 4.181 1 U 8.931e+03 0.00e+00 - 0 60 57 0 169 0.959 4.181 1 U 1.025e+04 0.00e+00 - 0 59 57 0 170 0.851 4.181 1 U 4.613e+03 0.00e+00 - 0 64 57 0 171 1.477 2.566 1 U 4.613e+02 0.00e+00 - 0 39 68 0 172 1.137 2.568 1 U 1.539e+03 0.00e+00 - 0 60 68 0 173 0.959 2.568 1 U 1.343e+03 0.00e+00 - 0 59 68 0 174 0.851 2.568 1 U 2.639e+03 0.00e+00 - 0 64 68 0 175 8.557 8.240 1 U 4.176e+03 0.00e+00 - 0 109 83 0 176 8.557 7.745 1 U 6.621e+03 0.00e+00 - 0 109 127 0 177 8.557 7.440 1 U 1.406e+03 0.00e+00 - 0 109 100 0 178 8.557 7.183 1 U 2.374e+03 0.00e+00 - 0 109 122 0 179 8.440 8.119 1 U 6.556e+03 0.00e+00 - 0 36 8 0 180 8.440 7.852 1 U 1.215e+04 0.00e+00 - 0 36 46 0 181 8.240 8.096 1 U 1.203e+04 0.00e+00 - 0 83 55 0 182 8.240 7.745 1 U 7.147e+03 0.00e+00 - 0 83 106 0 183 8.240 7.440 1 U 1.634e+03 0.00e+00 - 0 83 100 0 184 8.096 7.852 1 U 8.602e+03 0.00e+00 - 0 55 46 0 185 8.096 7.742 1 U 2.648e+03 0.00e+00 - 0 55 0 0 186 7.440 8.096 1 U 6.042e+02 0.00e+00 - 0 100 55 0 187 7.440 8.240 1 U 1.372e+03 0.00e+00 - 0 100 83 0 188 7.440 8.561 1 U 1.308e+03 0.00e+00 - 0 100 109 0 189 7.183 8.563 1 U 1.002e+03 0.00e+00 - 0 122 109 0 190 2.565 0.851 1 U 2.539e+03 0.00e+00 - 0 68 64 0 191 3.219 1.728 1 U 1.573e+04 0.00e+00 - 0 22 18 0 192 3.157 1.475 1 U 1.009e+04 0.00e+00 - 0 0 39 0 193 3.277 1.475 1 U 5.768e+03 0.00e+00 - 0 0 39 0 194 4.157 1.852 1 U 1.273e+04 0.00e+00 - 0 10 14 0 195 4.157 1.728 1 U 6.990e+03 0.00e+00 - 0 10 18 0 196 2.569 0.959 1 U 2.370e+03 0.00e+00 - 0 68 59 0 197 4.181 0.959 1 U 6.123e+03 0.00e+00 - 0 57 59 0 200 8.557 4.331 1 U 2.057e+03 0.00e+00 - 0 109 0 0 201 8.440 4.376 1 U 5.616e+03 0.00e+00 - 0 36 38 0 202 8.240 4.189 1 U 3.773e+03 0.00e+00 - 0 83 0 0 203 8.119 4.153 1 U 8.147e+03 0.00e+00 - 0 8 0 0 204 8.096 4.351 1 U 3.790e+03 0.00e+00 - 0 55 0 0 205 7.852 4.350 1 U 9.674e+03 0.00e+00 - 0 46 48 0 206 7.744 4.333 1 U 5.598e+03 0.00e+00 - 0 127 0 0 207 6.663 4.189 1 U 7.658e+02 0.00e+00 - 0 71 0 0 208 0.679 6.663 1 U 4.256e+03 0.00e+00 - 0 63 71 0 209 0.679 8.096 1 U 1.543e+03 0.00e+00 - 0 63 55 0 210 2.352 0.959 1 U 1.989e+03 0.00e+00 - 0 67 59 0 211 2.352 0.851 1 U 3.118e+03 0.00e+00 - 0 67 64 0 212 0.679 0.679 1 U 6.863e+04 0.00e+00 - 0 63 63 0 213 2.565 0.679 1 U 2.242e+03 0.00e+00 - 0 68 63 0 214 0.959 2.352 1 U 1.689e+03 0.00e+00 - 0 59 67 0 215 1.137 2.352 1 U 1.787e+03 0.00e+00 - 0 60 67 0 216 0.679 4.181 1 U 4.693e+03 0.00e+00 - 0 63 57 0 217 2.352 4.181 1 U 1.887e+03 0.00e+00 - 0 67 57 0 218 0.679 2.568 1 U 1.581e+03 0.00e+00 - 0 63 68 0 219 0.679 2.352 1 U 3.989e+03 0.00e+00 - 0 63 67 0 220 0.851 2.352 1 U 4.067e+03 0.00e+00 - 0 64 67 0 221 4.181 2.352 1 U 1.352e+03 0.00e+00 - 0 57 67 0 222 4.181 1.137 1 U 5.448e+03 0.00e+00 - 0 57 60 0 224 2.352 0.679 1 U 3.230e+03 0.00e+00 - 0 67 63 0 225 4.181 0.679 1 U 2.616e+03 0.00e+00 - 0 57 63 0 226 4.181 0.851 1 U 3.439e+03 0.00e+00 - 0 57 64 0 230 4.157 7.852 1 U 1.362e+03 0.00e+00 - 0 10 46 0 231 2.218 7.183 1 U 5.480e+02 0.00e+00 - 0 5 122 0 232 2.218 7.750 1 U 5.886e+02 0.00e+00 - 0 5 0 0 233 2.218 7.852 1 U 8.995e+02 0.00e+00 - 0 5 46 0 234 1.477 7.441 1 U 3.309e+02 0.00e+00 - 0 39 0 0 235 8.488 7.183 1 U 4.497e+02 0.00e+00 - 0 123 122 0 236 8.488 8.490 1 U 3.466e+05 0.00e+00 - 0 123 123 0 237 7.183 8.490 1 U 3.902e+02 0.00e+00 - 0 122 123 0 238 4.376 1.481 1 U 3.059e+04 0.00e+00 - 0 38 39 0 239 4.339 1.136 1 U 6.629e+03 0.00e+00 - 0 129 131 0 240 4.562 1.136 1 U 3.387e+03 0.00e+00 - 0 111 0 0 241 4.920 1.136 1 U 1.394e+03 0.00e+00 - 0 85 0 0 242 7.745 7.745 1 U 3.362e+05 0.00e+00 - 0 106 106 0 243 7.797 7.440 1 U 2.497e+04 0.00e+00 - 0 101 100 0 244 7.797 7.797 1 U 6.035e+05 0.00e+00 - 0 101 101 0 245 7.440 7.797 1 U 2.644e+04 0.00e+00 - 0 100 101 0 246 7.797 7.377 1 U 3.346e+04 0.00e+00 - 0 101 102 0 247 7.377 7.377 1 U 5.141e+05 0.00e+00 - 0 102 102 0 248 7.377 7.797 1 U 3.103e+04 0.00e+00 - 0 102 101 0 249 7.714 7.377 1 U 2.469e+04 0.00e+00 - 0 103 102 0 250 7.714 7.713 1 U 2.415e+05 0.00e+00 - 0 103 103 0 251 7.377 7.713 1 U 2.250e+04 0.00e+00 - 0 102 103 0 252 1.138 7.742 1 U 2.468e+04 0.00e+00 - 0 131 127 0 253 1.137 7.797 1 U 1.729e+03 0.00e+00 - 0 60 101 0 254 0.959 7.797 1 U 1.074e+03 0.00e+00 - 0 59 101 0 255 0.851 7.797 1 U 8.566e+02 0.00e+00 - 0 64 101 0 257 0.679 7.797 1 U 9.947e+02 0.00e+00 - 0 63 101 0 258 1.137 7.444 1 U 7.185e+02 0.00e+00 - 0 60 100 0 259 0.959 7.444 1 U 7.929e+02 0.00e+00 - 0 59 100 0 260 6.663 7.797 1 U 1.539e+03 0.00e+00 - 0 71 101 0 261 7.797 6.663 1 U 8.743e+02 0.00e+00 - 0 101 71 0 262 6.663 7.377 1 U 9.051e+02 0.00e+00 - 0 71 102 0 263 7.745 7.183 1 U 1.178e+03 0.00e+00 - 0 106 122 0 264 7.797 8.490 1 U 1.154e+03 0.00e+00 - 0 101 123 0 265 7.377 8.490 1 U 8.532e+02 0.00e+00 - 0 102 123 0 266 7.852 8.240 1 U 1.023e+03 0.00e+00 - 0 46 83 0 267 8.240 7.852 1 U 7.919e+02 0.00e+00 - 0 0 46 0 268 8.096 7.441 1 U 6.703e+02 0.00e+00 - 0 55 100 0 269 1.477 7.716 1 U 1.230e+03 0.00e+00 - 0 39 0 0 270 1.477 6.663 1 U 8.895e+02 0.00e+00 - 0 39 71 0 271 1.477 8.240 1 U 1.036e+03 0.00e+00 - 0 39 83 0 272 2.352 7.377 1 U 1.533e+03 0.00e+00 - 0 67 102 0 273 2.564 7.377 1 U 1.211e+03 0.00e+00 - 0 68 102 0 274 2.564 7.714 1 U 6.783e+02 0.00e+00 - 0 68 103 0 275 2.352 7.716 1 U 8.532e+02 0.00e+00 - 0 67 103 0 277 2.564 7.797 1 U 5.893e+02 0.00e+00 - 0 68 101 0 278 2.352 7.797 1 U 1.083e+03 0.00e+00 - 0 67 101 0 279 4.181 6.665 1 U 9.606e+02 0.00e+00 - 0 57 0 0 280 4.157 7.145 1 U 9.549e+02 0.00e+00 - 0 10 0 0 281 4.181 7.749 1 U 9.719e+02 0.00e+00 - 0 57 0 0 282 4.157 8.567 1 U 7.879e+02 0.00e+00 - 0 10 0 0 283 7.143 8.119 1 U 8.261e+02 0.00e+00 - 0 24 8 0 284 8.119 7.146 1 U 8.412e+02 0.00e+00 - 0 8 24 0 285 1.477 3.167 1 U 9.329e+03 0.00e+00 - 0 39 0 0 286 1.477 3.286 1 U 7.874e+03 0.00e+00 - 0 39 0 0 287 8.440 8.440 1 U 1.900e+05 0.00e+00 - 0 36 36 0 288 8.119 8.440 1 U 6.452e+03 0.00e+00 - 0 8 36 0 289 7.852 4.376 1 U 4.691e+03 0.00e+00 - 0 46 38 0 291 1.852 3.089 1 U 6.392e+02 0.00e+00 - 0 0 0 0 292 1.728 7.745 1 U 4.719e+02 0.00e+00 - 0 18 106 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . folded 17 ppm . . . 4.76 . . c34165_5ojt 1 2 . . H 1 H-aliphatic . folded 17 ppm . . . 4.76 . . c34165_5ojt 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID c34165_5ojt _Conformer_stat_list.ID 1 _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $Original_constraints_and_structures _Conformer_stat_list.Conformer_submitted_total_num 10 save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_of_conformers _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_of_conformers _Conformer_family_coord_set.Entry_ID c34165_5ojt _Conformer_family_coord_set.ID 1 loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 1 . . . c34165_5ojt 1 stop_ loop_ _Conformer_family_software.Software_ID _Conformer_family_software.Software_label _Conformer_family_software.Method_ID _Conformer_family_software.Method_label _Conformer_family_software.Entry_ID _Conformer_family_software.Conformer_family_coord_set_ID . . . . c34165_5ojt 1 stop_ loop_ _Atom_site.Assembly_ID _Atom_site.Model_ID _Atom_site.Model_site_ID _Atom_site.ID _Atom_site.Assembly_atom_ID _Atom_site.Label_entity_assembly_ID _Atom_site.Label_entity_ID _Atom_site.Label_comp_index_ID _Atom_site.Label_comp_ID _Atom_site.Label_atom_ID _Atom_site.Type_symbol _Atom_site.Cartn_x _Atom_site.Cartn_y _Atom_site.Cartn_z _Atom_site.Cartn_x_esd _Atom_site.Cartn_y_esd _Atom_site.Cartn_z_esd _Atom_site.Occupancy _Atom_site.Occupancy_esd _Atom_site.Uncertainty _Atom_site.Ordered_flag _Atom_site.Footnote_ID _Atom_site.PDBX_label_asym_ID _Atom_site.PDBX_label_seq_ID _Atom_site.PDBX_label_comp_ID _Atom_site.PDBX_label_atom_ID _Atom_site.PDBX_formal_charge _Atom_site.PDBX_label_entity_ID _Atom_site.PDB_record_ID _Atom_site.PDB_model_num _Atom_site.PDB_strand_ID _Atom_site.PDB_ins_code _Atom_site.PDB_residue_no _Atom_site.PDB_residue_name _Atom_site.PDB_atom_name _Atom_site.Auth_entity_assembly_ID _Atom_site.Auth_asym_ID _Atom_site.Auth_chain_ID _Atom_site.Auth_seq_ID _Atom_site.Auth_comp_ID _Atom_site.Auth_atom_ID _Atom_site.Auth_alt_ID _Atom_site.Auth_atom_name _Atom_site.Details _Atom_site.Entry_ID _Atom_site.Conformer_family_coord_set_ID . 1 . 1 . 1 1 1 ACE C C 1.728 -2.005 6.857 . . . 1.0 . . . . . . . . . . . . A . 1 ACE C . . . . . . . . . c34165_5ojt 1 . 1 . 2 . 1 1 1 ACE CH3 C 2.296 -3.402 7.026 . . . 1.0 . . . . . . . . . . . . A . 1 ACE CH3 . . . . . . . . . c34165_5ojt 1 . 1 . 3 . 1 1 1 ACE H1 H 2.019 -3.812 8.013 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H1 . . . . . . . . . c34165_5ojt 1 . 1 . 4 . 1 1 1 ACE H2 H 1.885 -4.078 6.258 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H2 . . . . . . . . . c34165_5ojt 1 . 1 . 5 . 1 1 1 ACE H3 H 3.399 -3.428 6.962 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H3 . . . . . . . . . c34165_5ojt 1 . 1 . 6 . 1 1 1 ACE O O 0.691 -1.685 7.434 . . . 1.0 . . . . . . . . . . . . A . 1 ACE O . . . . . . . . . c34165_5ojt 1 . 1 . 7 . 1 1 2 ARG C C 0.957 0.399 4.595 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . c34165_5ojt 1 . 1 . 8 . 1 1 2 ARG CA C 1.981 0.218 5.768 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . c34165_5ojt 1 . 1 . 9 . 1 1 2 ARG CB C 3.241 1.150 5.752 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . c34165_5ojt 1 . 1 . 10 . 1 1 2 ARG CD C 3.052 2.844 3.778 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . c34165_5ojt 1 . 1 . 11 . 1 1 2 ARG CG C 3.846 1.682 4.422 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . c34165_5ojt 1 . 1 . 12 . 1 1 2 ARG CZ C 3.595 5.030 2.678 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . c34165_5ojt 1 . 1 . 13 . 1 1 2 ARG H H 3.289 -1.596 5.716 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . c34165_5ojt 1 . 1 . 14 . 1 1 2 ARG HA H 1.409 0.561 6.656 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . c34165_5ojt 1 . 1 . 15 . 1 1 2 ARG HB2 H 3.014 2.029 6.387 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . c34165_5ojt 1 . 1 . 16 . 1 1 2 ARG HB3 H 4.062 0.670 6.323 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . c34165_5ojt 1 . 1 . 17 . 1 1 2 ARG HD2 H 2.345 2.437 3.026 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . c34165_5ojt 1 . 1 . 18 . 1 1 2 ARG HD3 H 2.418 3.338 4.542 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . c34165_5ojt 1 . 1 . 19 . 1 1 2 ARG HE H 4.981 3.703 3.176 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . c34165_5ojt 1 . 1 . 20 . 1 1 2 ARG HG2 H 4.883 1.998 4.652 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . c34165_5ojt 1 . 1 . 21 . 1 1 2 ARG HG3 H 3.974 0.865 3.688 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . c34165_5ojt 1 . 1 . 22 . 1 1 2 ARG HH11 H 4.216 6.777 1.961 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . c34165_5ojt 1 . 1 . 23 . 1 1 2 ARG HH12 H 5.492 5.563 2.414 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . c34165_5ojt 1 . 1 . 24 . 1 1 2 ARG HH21 H 2.144 6.341 2.204 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . c34165_5ojt 1 . 1 . 25 . 1 1 2 ARG HH22 H 1.666 4.710 2.879 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . c34165_5ojt 1 . 1 . 26 . 1 1 2 ARG N N 2.405 -1.194 6.041 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . c34165_5ojt 1 . 1 . 27 . 1 1 2 ARG NE N 3.966 3.840 3.153 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . c34165_5ojt 1 . 1 . 28 . 1 1 2 ARG NH1 N 4.522 5.863 2.302 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . c34165_5ojt 1 . 1 . 29 . 1 1 2 ARG NH2 N 2.344 5.409 2.571 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . c34165_5ojt 1 . 1 . 30 . 1 1 2 ARG O O 0.061 1.240 4.698 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . c34165_5ojt 1 . 1 . 31 . 1 1 3 ALA C C -0.803 -1.590 2.191 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c34165_5ojt 1 . 1 . 32 . 1 1 3 ALA CA C 0.128 -0.336 2.352 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c34165_5ojt 1 . 1 . 33 . 1 1 3 ALA CB C 0.987 -0.112 1.092 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c34165_5ojt 1 . 1 . 34 . 1 1 3 ALA H H 1.868 -1.021 3.542 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c34165_5ojt 1 . 1 . 35 . 1 1 3 ALA HA H -0.559 0.531 2.436 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . c34165_5ojt 1 . 1 . 36 . 1 1 3 ALA HB1 H 1.662 -0.964 0.881 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . c34165_5ojt 1 . 1 . 37 . 1 1 3 ALA HB2 H 0.358 0.029 0.194 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . c34165_5ojt 1 . 1 . 38 . 1 1 3 ALA HB3 H 1.617 0.794 1.167 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . c34165_5ojt 1 . 1 . 39 . 1 1 3 ALA N N 1.100 -0.348 3.484 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c34165_5ojt 1 . 1 . 40 . 1 1 3 ALA O O -1.596 -1.619 1.245 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c34165_5ojt 1 . 1 . 41 . 1 1 4 . C C -1.179 -4.713 1.554 . . . 1.0 . . . . . . . . . . . . A . 4 DCY C . . . . . . . . . c34165_5ojt 1 . 1 . 42 . 1 1 4 . CA C -1.493 -3.899 2.865 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CA . . . . . . . . . c34165_5ojt 1 . 1 . 43 . 1 1 4 . CB C -1.373 -4.735 4.163 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CB . . . . . . . . . c34165_5ojt 1 . 1 . 44 . 1 1 4 . H H -0.173 -2.437 3.890 . . . 1.0 . . . . . . . . . . . . A . 4 DCY H . . . . . . . . . c34165_5ojt 1 . 1 . 45 . 1 1 4 . HA H -2.561 -3.611 2.788 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HA . . . . . . . . . c34165_5ojt 1 . 1 . 46 . 1 1 4 . HB2 H -1.373 -4.119 5.083 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB2 . . . . . . . . . c34165_5ojt 1 . 1 . 47 . 1 1 4 . HB3 H -2.257 -5.394 4.254 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB3 . . . . . . . . . c34165_5ojt 1 . 1 . 48 . 1 1 4 . N N -0.718 -2.634 3.045 . . . 1.0 . . . . . . . . . . . . A . 4 DCY N . . . . . . . . . c34165_5ojt 1 . 1 . 49 . 1 1 4 . O O -2.108 -5.138 0.864 . . . 1.0 . . . . . . . . . . . . A . 4 DCY O . . . . . . . . . c34165_5ojt 1 . 1 . 50 . 1 1 4 . SG S 0.081 -5.803 4.127 . . . 1.0 . . . . . . . . . . . . A . 4 DCY SG . . . . . . . . . c34165_5ojt 1 . 1 . 51 . 1 1 5 ARG C C 1.905 -6.231 -0.005 . . . 1.0 . . . . . . . . . . . . A . 5 ARG C . . . . . . . . . c34165_5ojt 1 . 1 . 52 . 1 1 5 ARG CA C 0.570 -5.414 -0.119 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CA . . . . . . . . . c34165_5ojt 1 . 1 . 53 . 1 1 5 ARG CB C 0.702 -4.250 -1.156 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CB . . . . . . . . . c34165_5ojt 1 . 1 . 54 . 1 1 5 ARG CD C -0.728 -2.288 -2.051 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CD . . . . . . . . . c34165_5ojt 1 . 1 . 55 . 1 1 5 ARG CG C -0.607 -3.815 -1.861 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CG . . . . . . . . . c34165_5ojt 1 . 1 . 56 . 1 1 5 ARG CZ C -3.209 -1.872 -2.165 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CZ . . . . . . . . . c34165_5ojt 1 . 1 . 57 . 1 1 5 ARG H H 0.757 -4.484 1.892 . . . 1.0 . . . . . . . . . . . . A . 5 ARG H . . . . . . . . . c34165_5ojt 1 . 1 . 58 . 1 1 5 ARG HA H -0.177 -6.141 -0.498 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HA . . . . . . . . . c34165_5ojt 1 . 1 . 59 . 1 1 5 ARG HB2 H 1.197 -3.386 -0.667 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB2 . . . . . . . . . c34165_5ojt 1 . 1 . 60 . 1 1 5 ARG HB3 H 1.414 -4.536 -1.954 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB3 . . . . . . . . . c34165_5ojt 1 . 1 . 61 . 1 1 5 ARG HD2 H -0.621 -1.761 -1.082 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD2 . . . . . . . . . c34165_5ojt 1 . 1 . 62 . 1 1 5 ARG HD3 H 0.130 -1.924 -2.653 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD3 . . . . . . . . . c34165_5ojt 1 . 1 . 63 . 1 1 5 ARG HE H -2.006 -1.690 -3.732 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HE . . . . . . . . . c34165_5ojt 1 . 1 . 64 . 1 1 5 ARG HG2 H -0.684 -4.327 -2.841 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG2 . . . . . . . . . c34165_5ojt 1 . 1 . 65 . 1 1 5 ARG HG3 H -1.487 -4.181 -1.302 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG3 . . . . . . . . . c34165_5ojt 1 . 1 . 66 . 1 1 5 ARG HH11 H -5.146 -1.559 -2.465 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH11 . . . . . . . . . c34165_5ojt 1 . 1 . 67 . 1 1 5 ARG HH12 H -4.042 -1.380 -3.900 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH12 . . . . . . . . . c34165_5ojt 1 . 1 . 68 . 1 1 5 ARG HH21 H -4.395 -2.080 -0.555 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH21 . . . . . . . . . c34165_5ojt 1 . 1 . 69 . 1 1 5 ARG HH22 H -2.594 -2.253 -0.317 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH22 . . . . . . . . . c34165_5ojt 1 . 1 . 70 . 1 1 5 ARG N N 0.113 -4.868 1.195 . . . 1.0 . . . . . . . . . . . . A . 5 ARG N . . . . . . . . . c34165_5ojt 1 . 1 . 71 . 1 1 5 ARG NE N -1.999 -1.909 -2.732 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NE . . . . . . . . . c34165_5ojt 1 . 1 . 72 . 1 1 5 ARG NH1 N -4.230 -1.578 -2.917 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH1 . . . . . . . . . c34165_5ojt 1 . 1 . 73 . 1 1 5 ARG NH2 N -3.435 -2.115 -0.896 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH2 . . . . . . . . . c34165_5ojt 1 . 1 . 74 . 1 1 5 ARG O O 1.955 -7.374 -0.459 . . . 1.0 . . . . . . . . . . . . A . 5 ARG O . . . . . . . . . c34165_5ojt 1 . 1 . 75 . 1 1 6 NAL C1 C 5.441 -2.665 0.306 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C1 . . . . . . . . . c34165_5ojt 1 . 1 . 76 . 1 1 6 NAL C2 C 5.039 -3.726 -0.509 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C2 . . . . . . . . . c34165_5ojt 1 . 1 . 77 . 1 1 6 NAL C3 C 4.231 -3.479 -1.622 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C3 . . . . . . . . . c34165_5ojt 1 . 1 . 78 . 1 1 6 NAL C4 C 3.776 -2.196 -1.905 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C4 . . . . . . . . . c34165_5ojt 1 . 1 . 79 . 1 1 6 NAL C4A C 4.149 -1.127 -1.093 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C4A . . . . . . . . . c34165_5ojt 1 . 1 . 80 . 1 1 6 NAL C5 C 3.701 0.169 -1.353 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C5 . . . . . . . . . c34165_5ojt 1 . 1 . 81 . 1 1 6 NAL C6 C 4.101 1.225 -0.540 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C6 . . . . . . . . . c34165_5ojt 1 . 1 . 82 . 1 1 6 NAL C7 C 4.958 1.004 0.533 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C7 . . . . . . . . . c34165_5ojt 1 . 1 . 83 . 1 1 6 NAL C8 C 5.421 -0.278 0.814 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C8 . . . . . . . . . c34165_5ojt 1 . 1 . 84 . 1 1 6 NAL C8A C 5.018 -1.360 0.029 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C8A . . . . . . . . . c34165_5ojt 1 . 1 . 85 . 1 1 6 NAL C9 C 5.435 -5.188 -0.180 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C9 . . . . . . . . . c34165_5ojt 1 . 1 . 86 . 1 1 6 NAL H1 H 6.082 -2.861 1.155 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H1 . . . . . . . . . c34165_5ojt 1 . 1 . 87 . 1 1 6 NAL H3 H 3.924 -4.298 -2.258 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H3 . . . . . . . . . c34165_5ojt 1 . 1 . 88 . 1 1 6 NAL H4 H 3.134 -2.048 -2.763 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H4 . . . . . . . . . c34165_5ojt 1 . 1 . 89 . 1 1 6 NAL H5 H 3.043 0.374 -2.189 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H5 . . . . . . . . . c34165_5ojt 1 . 1 . 90 . 1 1 6 NAL H6 H 3.753 2.226 -0.753 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H6 . . . . . . . . . c34165_5ojt 1 . 1 . 91 . 1 1 6 NAL H7 H 5.277 1.836 1.144 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H7 . . . . . . . . . c34165_5ojt 1 . 1 . 92 . 1 1 6 NAL H8 H 6.105 -0.414 1.641 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H8 . . . . . . . . . c34165_5ojt 1 . 1 . 93 . 1 1 6 NAL H91 H 6.352 -5.175 0.441 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H91 . . . . . . . . . c34165_5ojt 1 . 1 . 94 . 1 1 6 NAL H92 H 5.814 -5.640 -1.117 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H92 . . . . . . . . . c34165_5ojt 1 . 1 . 95 . 1 1 6 NAL N N 2.994 -5.631 0.523 . . . 1.0 . . . . . . . . . . . . A . 6 NAL N . . . . . . . . . c34165_5ojt 1 . 1 . 96 . 1 1 7 HIS C C 4.395 -7.603 4.825 . . . 1.0 . . . . . . . . . . . . A . 7 HIS C . . . . . . . . . c34165_5ojt 1 . 1 . 97 . 1 1 7 HIS CA C 5.303 -6.461 4.247 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CA . . . . . . . . . c34165_5ojt 1 . 1 . 98 . 1 1 7 HIS CB C 5.390 -5.264 5.269 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CB . . . . . . . . . c34165_5ojt 1 . 1 . 99 . 1 1 7 HIS CD2 C 6.412 -2.851 4.974 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CD2 . . . . . . . . . c34165_5ojt 1 . 1 . 100 . 1 1 7 HIS CE1 C 4.866 -1.998 3.845 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CE1 . . . . . . . . . c34165_5ojt 1 . 1 . 101 . 1 1 7 HIS CG C 5.397 -3.804 4.787 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CG . . . . . . . . . c34165_5ojt 1 . 1 . 102 . 1 1 7 HIS H H 4.940 -5.017 2.616 . . . 1.0 . . . . . . . . . . . . A . 7 HIS H . . . . . . . . . c34165_5ojt 1 . 1 . 103 . 1 1 7 HIS HA H 6.320 -6.901 4.196 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HA . . . . . . . . . c34165_5ojt 1 . 1 . 104 . 1 1 7 HIS HB2 H 4.558 -5.327 5.996 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HB2 . . . . . . . . . c34165_5ojt 1 . 1 . 105 . 1 1 7 HIS HB3 H 6.279 -5.432 5.907 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HB3 . . . . . . . . . c34165_5ojt 1 . 1 . 106 . 1 1 7 HIS HD1 H 3.491 -3.680 3.744 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HD1 . . . . . . . . . c34165_5ojt 1 . 1 . 107 . 1 1 7 HIS HD2 H 7.332 -3.029 5.511 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HD2 . . . . . . . . . c34165_5ojt 1 . 1 . 108 . 1 1 7 HIS HE1 H 4.324 -1.306 3.219 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HE1 . . . . . . . . . c34165_5ojt 1 . 1 . 109 . 1 1 7 HIS N N 4.989 -6.014 2.849 . . . 1.0 . . . . . . . . . . . . A . 7 HIS N . . . . . . . . . c34165_5ojt 1 . 1 . 110 . 1 1 7 HIS ND1 N 4.352 -3.238 4.080 . . . 1.0 . . . . . . . . . . . . A . 7 HIS ND1 . . . . . . . . . c34165_5ojt 1 . 1 . 111 . 1 1 7 HIS NE2 N 6.084 -1.648 4.359 . . . 1.0 . . . . . . . . . . . . A . 7 HIS NE2 . . . . . . . . . c34165_5ojt 1 . 1 . 112 . 1 1 7 HIS O O 4.915 -8.571 5.384 . . . 1.0 . . . . . . . . . . . . A . 7 HIS O . . . . . . . . . c34165_5ojt 1 . 1 . 113 . 1 1 8 . C C 1.727 -9.090 3.379 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C . . . . . . . . . c34165_5ojt 1 . 1 . 114 . 1 1 8 . C8 C 1.105 -7.491 6.981 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C8 . . . . . . . . . c34165_5ojt 1 . 1 . 115 . 1 1 8 . C9 C 0.289 -9.722 6.256 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C9 . . . . . . . . . c34165_5ojt 1 . 1 . 116 . 1 1 8 . CA C 2.127 -8.651 4.821 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 CA . . . . . . . . . c34165_5ojt 1 . 1 . 117 . 1 1 8 . CB C 0.870 -8.386 5.741 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 CB . . . . . . . . . c34165_5ojt 1 . 1 . 118 . 1 1 8 . H8 H 1.403 -6.468 6.690 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8 . . . . . . . . . c34165_5ojt 1 . 1 . 119 . 1 1 8 . H8A H 0.195 -7.386 7.601 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8A . . . . . . . . . c34165_5ojt 1 . 1 . 120 . 1 1 8 . H8B H 1.907 -7.887 7.631 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8B . . . . . . . . . c34165_5ojt 1 . 1 . 121 . 1 1 8 . H9 H -0.654 -9.576 6.816 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9 . . . . . . . . . c34165_5ojt 1 . 1 . 122 . 1 1 8 . H9A H 0.056 -10.420 5.429 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9A . . . . . . . . . c34165_5ojt 1 . 1 . 123 . 1 1 8 . H9B H 0.989 -10.247 6.933 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9B . . . . . . . . . c34165_5ojt 1 . 1 . 124 . 1 1 8 . HA H 2.680 -9.501 5.271 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HA . . . . . . . . . c34165_5ojt 1 . 1 . 125 . 1 1 8 . HN H 2.805 -6.691 4.086 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HN . . . . . . . . . c34165_5ojt 1 . 1 . 126 . 1 1 8 . HXT H 1.671 -10.599 2.244 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HXT . . . . . . . . . c34165_5ojt 1 . 1 . 127 . 1 1 8 . N N 3.059 -7.491 4.673 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 N . . . . . . . . . c34165_5ojt 1 . 1 . 128 . 1 1 8 . O O 1.276 -8.330 2.520 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 O . . . . . . . . . c34165_5ojt 1 . 1 . 129 . 1 1 8 . OXT O 1.917 -10.420 3.154 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 OXT . . . . . . . . . c34165_5ojt 1 . 1 . 130 . 1 1 8 . SG S -0.443 -7.628 4.749 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 SG . . . . . . . . . c34165_5ojt 1 . 2 . 131 . 1 1 1 ACE C C 2.093 -1.933 7.232 . . . 1.0 . . . . . . . . . . . . A . 1 ACE C . . . . . . . . . c34165_5ojt 1 . 2 . 132 . 1 1 1 ACE CH3 C 2.616 -3.347 7.359 . . . 1.0 . . . . . . . . . . . . A . 1 ACE CH3 . . . . . . . . . c34165_5ojt 1 . 2 . 133 . 1 1 1 ACE H1 H 1.776 -4.041 7.219 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H1 . . . . . . . . . c34165_5ojt 1 . 2 . 134 . 1 1 1 ACE H2 H 3.406 -3.608 6.635 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H2 . . . . . . . . . c34165_5ojt 1 . 2 . 135 . 1 1 1 ACE H3 H 3.019 -3.521 8.371 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H3 . . . . . . . . . c34165_5ojt 1 . 2 . 136 . 1 1 1 ACE O O 1.422 -1.443 8.137 . . . 1.0 . . . . . . . . . . . . A . 1 ACE O . . . . . . . . . c34165_5ojt 1 . 2 . 137 . 1 1 2 ARG C C 0.953 0.310 4.657 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . c34165_5ojt 1 . 2 . 138 . 1 1 2 ARG CA C 1.984 0.113 5.822 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . c34165_5ojt 1 . 2 . 139 . 1 1 2 ARG CB C 3.271 1.000 5.799 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . c34165_5ojt 1 . 2 . 140 . 1 1 2 ARG CD C 5.180 2.265 4.468 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . c34165_5ojt 1 . 2 . 141 . 1 1 2 ARG CG C 3.733 1.689 4.485 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . c34165_5ojt 1 . 2 . 142 . 1 1 2 ARG CZ C 5.335 3.795 6.471 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . c34165_5ojt 1 . 2 . 143 . 1 1 2 ARG H H 3.095 -1.804 5.549 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . c34165_5ojt 1 . 2 . 144 . 1 1 2 ARG HA H 1.408 0.482 6.697 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . c34165_5ojt 1 . 2 . 145 . 1 1 2 ARG HB2 H 3.114 1.806 6.541 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . c34165_5ojt 1 . 2 . 146 . 1 1 2 ARG HB3 H 4.132 0.449 6.230 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . c34165_5ojt 1 . 2 . 147 . 1 1 2 ARG HD2 H 5.851 1.463 4.094 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . c34165_5ojt 1 . 2 . 148 . 1 1 2 ARG HD3 H 5.272 3.050 3.688 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . c34165_5ojt 1 . 2 . 149 . 1 1 2 ARG HE H 6.457 2.179 6.252 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . c34165_5ojt 1 . 2 . 150 . 1 1 2 ARG HG2 H 3.637 0.983 3.638 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . c34165_5ojt 1 . 2 . 151 . 1 1 2 ARG HG3 H 3.012 2.493 4.240 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . c34165_5ojt 1 . 2 . 152 . 1 1 2 ARG HH11 H 5.494 4.776 8.193 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . c34165_5ojt 1 . 2 . 153 . 1 1 2 ARG HH12 H 6.515 3.285 7.986 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . c34165_5ojt 1 . 2 . 154 . 1 1 2 ARG HH21 H 4.175 5.430 6.640 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . c34165_5ojt 1 . 2 . 155 . 1 1 2 ARG HH22 H 4.096 4.438 5.100 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . c34165_5ojt 1 . 2 . 156 . 1 1 2 ARG N N 2.388 -1.303 6.096 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . c34165_5ojt 1 . 2 . 157 . 1 1 2 ARG NE N 5.747 2.739 5.769 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . c34165_5ojt 1 . 2 . 158 . 1 1 2 ARG NH1 N 5.838 3.978 7.657 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . c34165_5ojt 1 . 2 . 159 . 1 1 2 ARG NH2 N 4.446 4.650 6.037 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . c34165_5ojt 1 . 2 . 160 . 1 1 2 ARG O O 0.101 1.193 4.756 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . c34165_5ojt 1 . 2 . 161 . 1 1 3 ALA C C -0.878 -1.660 2.222 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c34165_5ojt 1 . 2 . 162 . 1 1 3 ALA CA C 0.060 -0.416 2.434 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c34165_5ojt 1 . 2 . 163 . 1 1 3 ALA CB C 0.933 -0.147 1.188 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c34165_5ojt 1 . 2 . 164 . 1 1 3 ALA H H 1.779 -1.173 3.609 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c34165_5ojt 1 . 2 . 165 . 1 1 3 ALA HA H -0.623 0.451 2.547 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . c34165_5ojt 1 . 2 . 166 . 1 1 3 ALA HB1 H 1.574 0.748 1.310 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . c34165_5ojt 1 . 2 . 167 . 1 1 3 ALA HB2 H 1.600 -0.996 0.943 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . c34165_5ojt 1 . 2 . 168 . 1 1 3 ALA HB3 H 0.313 0.043 0.294 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . c34165_5ojt 1 . 2 . 169 . 1 1 3 ALA N N 1.032 -0.477 3.566 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c34165_5ojt 1 . 2 . 170 . 1 1 3 ALA O O -1.629 -1.676 1.243 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c34165_5ojt 1 . 2 . 171 . 1 1 4 . C C -1.149 -4.698 1.422 . . . 1.0 . . . . . . . . . . . . A . 4 DCY C . . . . . . . . . c34165_5ojt 1 . 2 . 172 . 1 1 4 . CA C -1.510 -4.028 2.796 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CA . . . . . . . . . c34165_5ojt 1 . 2 . 173 . 1 1 4 . CB C -1.290 -4.944 4.035 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CB . . . . . . . . . c34165_5ojt 1 . 2 . 174 . 1 1 4 . H H -0.324 -2.525 3.932 . . . 1.0 . . . . . . . . . . . . A . 4 DCY H . . . . . . . . . c34165_5ojt 1 . 2 . 175 . 1 1 4 . HA H -2.600 -3.838 2.743 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HA . . . . . . . . . c34165_5ojt 1 . 2 . 176 . 1 1 4 . HB2 H -0.387 -4.654 4.598 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB2 . . . . . . . . . c34165_5ojt 1 . 2 . 177 . 1 1 4 . HB3 H -2.127 -4.846 4.751 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB3 . . . . . . . . . c34165_5ojt 1 . 2 . 178 . 1 1 4 . N N -0.841 -2.713 3.068 . . . 1.0 . . . . . . . . . . . . A . 4 DCY N . . . . . . . . . c34165_5ojt 1 . 2 . 179 . 1 1 4 . O O -2.061 -5.002 0.650 . . . 1.0 . . . . . . . . . . . . A . 4 DCY O . . . . . . . . . c34165_5ojt 1 . 2 . 180 . 1 1 4 . SG S -1.087 -6.691 3.585 . . . 1.0 . . . . . . . . . . . . A . 4 DCY SG . . . . . . . . . c34165_5ojt 1 . 2 . 181 . 1 1 5 ARG C C 1.950 -6.223 -0.087 . . . 1.0 . . . . . . . . . . . . A . 5 ARG C . . . . . . . . . c34165_5ojt 1 . 2 . 182 . 1 1 5 ARG CA C 0.628 -5.388 -0.211 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CA . . . . . . . . . c34165_5ojt 1 . 2 . 183 . 1 1 5 ARG CB C 0.775 -4.207 -1.228 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CB . . . . . . . . . c34165_5ojt 1 . 2 . 184 . 1 1 5 ARG CD C -0.723 -2.257 -2.054 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CD . . . . . . . . . c34165_5ojt 1 . 2 . 185 . 1 1 5 ARG CG C -0.513 -3.784 -1.983 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CG . . . . . . . . . c34165_5ojt 1 . 2 . 186 . 1 1 5 ARG CZ C -3.224 -1.951 -2.126 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CZ . . . . . . . . . c34165_5ojt 1 . 2 . 187 . 1 1 5 ARG H H 0.774 -4.739 1.911 . . . 1.0 . . . . . . . . . . . . A . 5 ARG H . . . . . . . . . c34165_5ojt 1 . 2 . 188 . 1 1 5 ARG HA H -0.115 -6.105 -0.617 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HA . . . . . . . . . c34165_5ojt 1 . 2 . 189 . 1 1 5 ARG HB2 H 1.242 -3.342 -0.715 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB2 . . . . . . . . . c34165_5ojt 1 . 2 . 190 . 1 1 5 ARG HB3 H 1.519 -4.476 -2.004 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB3 . . . . . . . . . c34165_5ojt 1 . 2 . 191 . 1 1 5 ARG HD2 H -0.642 -1.798 -1.050 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD2 . . . . . . . . . c34165_5ojt 1 . 2 . 192 . 1 1 5 ARG HD3 H 0.109 -1.801 -2.628 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD3 . . . . . . . . . c34165_5ojt 1 . 2 . 193 . 1 1 5 ARG HE H -2.048 -1.625 -3.690 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HE . . . . . . . . . c34165_5ojt 1 . 2 . 194 . 1 1 5 ARG HG2 H -0.498 -4.209 -3.006 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG2 . . . . . . . . . c34165_5ojt 1 . 2 . 195 . 1 1 5 ARG HG3 H -1.401 -4.254 -1.525 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG3 . . . . . . . . . c34165_5ojt 1 . 2 . 196 . 1 1 5 ARG HH11 H -5.175 -1.697 -2.380 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH11 . . . . . . . . . c34165_5ojt 1 . 2 . 197 . 1 1 5 ARG HH12 H -4.102 -1.386 -3.818 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH12 . . . . . . . . . c34165_5ojt 1 . 2 . 198 . 1 1 5 ARG HH21 H -4.380 -2.301 -0.518 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH21 . . . . . . . . . c34165_5ojt 1 . 2 . 199 . 1 1 5 ARG HH22 H -2.571 -2.419 -0.314 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH22 . . . . . . . . . c34165_5ojt 1 . 2 . 200 . 1 1 5 ARG N N 0.149 -4.881 1.112 . . . 1.0 . . . . . . . . . . . . A . 5 ARG N . . . . . . . . . c34165_5ojt 1 . 2 . 201 . 1 1 5 ARG NE N -2.019 -1.904 -2.706 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NE . . . . . . . . . c34165_5ojt 1 . 2 . 202 . 1 1 5 ARG NH1 N -4.266 -1.653 -2.846 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH1 . . . . . . . . . c34165_5ojt 1 . 2 . 203 . 1 1 5 ARG NH2 N -3.425 -2.282 -0.875 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH2 . . . . . . . . . c34165_5ojt 1 . 2 . 204 . 1 1 5 ARG O O 1.985 -7.367 -0.544 . . . 1.0 . . . . . . . . . . . . A . 5 ARG O . . . . . . . . . c34165_5ojt 1 . 2 . 205 . 1 1 6 NAL C1 C 5.492 -2.713 0.295 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C1 . . . . . . . . . c34165_5ojt 1 . 2 . 206 . 1 1 6 NAL C2 C 5.109 -3.769 -0.536 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C2 . . . . . . . . . c34165_5ojt 1 . 2 . 207 . 1 1 6 NAL C3 C 4.312 -3.516 -1.656 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C3 . . . . . . . . . c34165_5ojt 1 . 2 . 208 . 1 1 6 NAL C4 C 3.844 -2.236 -1.926 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C4 . . . . . . . . . c34165_5ojt 1 . 2 . 209 . 1 1 6 NAL C4A C 4.194 -1.175 -1.095 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C4A . . . . . . . . . c34165_5ojt 1 . 2 . 210 . 1 1 6 NAL C5 C 3.729 0.119 -1.342 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C5 . . . . . . . . . c34165_5ojt 1 . 2 . 211 . 1 1 6 NAL C6 C 4.115 1.170 -0.516 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C6 . . . . . . . . . c34165_5ojt 1 . 2 . 212 . 1 1 6 NAL C7 C 4.971 0.947 0.559 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C7 . . . . . . . . . c34165_5ojt 1 . 2 . 213 . 1 1 6 NAL C8 C 5.445 -0.334 0.830 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C8 . . . . . . . . . c34165_5ojt 1 . 2 . 214 . 1 1 6 NAL C8A C 5.058 -1.411 0.030 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C8A . . . . . . . . . c34165_5ojt 1 . 2 . 215 . 1 1 6 NAL C9 C 5.490 -5.235 -0.206 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C9 . . . . . . . . . c34165_5ojt 1 . 2 . 216 . 1 1 6 NAL H1 H 6.124 -2.914 1.151 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H1 . . . . . . . . . c34165_5ojt 1 . 2 . 217 . 1 1 6 NAL H3 H 4.016 -4.331 -2.302 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H3 . . . . . . . . . c34165_5ojt 1 . 2 . 218 . 1 1 6 NAL H4 H 3.206 -2.085 -2.787 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H4 . . . . . . . . . c34165_5ojt 1 . 2 . 219 . 1 1 6 NAL H5 H 3.074 0.325 -2.178 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H5 . . . . . . . . . c34165_5ojt 1 . 2 . 220 . 1 1 6 NAL H6 H 3.758 2.169 -0.720 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H6 . . . . . . . . . c34165_5ojt 1 . 2 . 221 . 1 1 6 NAL H7 H 5.281 1.777 1.176 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H7 . . . . . . . . . c34165_5ojt 1 . 2 . 222 . 1 1 6 NAL H8 H 6.130 -0.471 1.655 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H8 . . . . . . . . . c34165_5ojt 1 . 2 . 223 . 1 1 6 NAL H91 H 6.397 -5.230 0.430 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H91 . . . . . . . . . c34165_5ojt 1 . 2 . 224 . 1 1 6 NAL H92 H 5.879 -5.689 -1.138 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H92 . . . . . . . . . c34165_5ojt 1 . 2 . 225 . 1 1 6 NAL N N 3.037 -5.648 0.468 . . . 1.0 . . . . . . . . . . . . A . 6 NAL N . . . . . . . . . c34165_5ojt 1 . 2 . 226 . 1 1 7 HIS C C 4.425 -7.608 4.793 . . . 1.0 . . . . . . . . . . . . A . 7 HIS C . . . . . . . . . c34165_5ojt 1 . 2 . 227 . 1 1 7 HIS CA C 5.417 -6.552 4.184 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CA . . . . . . . . . c34165_5ojt 1 . 2 . 228 . 1 1 7 HIS CB C 5.695 -5.353 5.173 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CB . . . . . . . . . c34165_5ojt 1 . 2 . 229 . 1 1 7 HIS CD2 C 6.608 -2.903 4.892 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CD2 . . . . . . . . . c34165_5ojt 1 . 2 . 230 . 1 1 7 HIS CE1 C 4.976 -2.041 3.900 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CE1 . . . . . . . . . c34165_5ojt 1 . 2 . 231 . 1 1 7 HIS CG C 5.612 -3.879 4.720 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CG . . . . . . . . . c34165_5ojt 1 . 2 . 232 . 1 1 7 HIS H H 5.066 -5.088 2.567 . . . 1.0 . . . . . . . . . . . . A . 7 HIS H . . . . . . . . . c34165_5ojt 1 . 2 . 233 . 1 1 7 HIS HA H 6.377 -7.097 4.086 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HA . . . . . . . . . c34165_5ojt 1 . 2 . 234 . 1 1 7 HIS HB2 H 5.034 -5.430 6.057 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HB2 . . . . . . . . . c34165_5ojt 1 . 2 . 235 . 1 1 7 HIS HB3 H 6.695 -5.521 5.615 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HB3 . . . . . . . . . c34165_5ojt 1 . 2 . 236 . 1 1 7 HIS HD1 H 3.665 -3.770 3.745 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HD1 . . . . . . . . . c34165_5ojt 1 . 2 . 237 . 1 1 7 HIS HD2 H 7.563 -3.076 5.369 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HD2 . . . . . . . . . c34165_5ojt 1 . 2 . 238 . 1 1 7 HIS HE1 H 4.384 -1.326 3.347 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HE1 . . . . . . . . . c34165_5ojt 1 . 2 . 239 . 1 1 7 HIS N N 5.074 -6.086 2.799 . . . 1.0 . . . . . . . . . . . . A . 7 HIS N . . . . . . . . . c34165_5ojt 1 . 2 . 240 . 1 1 7 HIS ND1 N 4.512 -3.312 4.096 . . . 1.0 . . . . . . . . . . . . A . 7 HIS ND1 . . . . . . . . . c34165_5ojt 1 . 2 . 241 . 1 1 7 HIS NE2 N 6.213 -1.681 4.361 . . . 1.0 . . . . . . . . . . . . A . 7 HIS NE2 . . . . . . . . . c34165_5ojt 1 . 2 . 242 . 1 1 7 HIS O O 4.822 -8.736 5.092 . . . 1.0 . . . . . . . . . . . . A . 7 HIS O . . . . . . . . . c34165_5ojt 1 . 2 . 243 . 1 1 8 . C C 1.572 -8.473 3.476 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C . . . . . . . . . c34165_5ojt 1 . 2 . 244 . 1 1 8 . C8 C 0.855 -6.462 6.595 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C8 . . . . . . . . . c34165_5ojt 1 . 2 . 245 . 1 1 8 . C9 C 0.717 -8.866 7.099 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C9 . . . . . . . . . c34165_5ojt 1 . 2 . 246 . 1 1 8 . CA C 2.003 -8.235 4.951 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 CA . . . . . . . . . c34165_5ojt 1 . 2 . 247 . 1 1 8 . CB C 0.806 -7.855 5.932 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 CB . . . . . . . . . c34165_5ojt 1 . 2 . 248 . 1 1 8 . H8 H 1.692 -6.374 7.313 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8 . . . . . . . . . c34165_5ojt 1 . 2 . 249 . 1 1 8 . H8A H 1.002 -5.677 5.839 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8A . . . . . . . . . c34165_5ojt 1 . 2 . 250 . 1 1 8 . H8B H -0.077 -6.222 7.140 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8B . . . . . . . . . c34165_5ojt 1 . 2 . 251 . 1 1 8 . H9 H 1.589 -8.799 7.779 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9 . . . . . . . . . c34165_5ojt 1 . 2 . 252 . 1 1 8 . H9A H -0.188 -8.707 7.717 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9A . . . . . . . . . c34165_5ojt 1 . 2 . 253 . 1 1 8 . H9B H 0.668 -9.912 6.740 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9B . . . . . . . . . c34165_5ojt 1 . 2 . 254 . 1 1 8 . HA H 2.412 -9.209 5.288 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HA . . . . . . . . . c34165_5ojt 1 . 2 . 255 . 1 1 8 . HN H 2.971 -6.292 4.593 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HN . . . . . . . . . c34165_5ojt 1 . 2 . 256 . 1 1 8 . HXT H 1.362 -9.855 2.199 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HXT . . . . . . . . . c34165_5ojt 1 . 2 . 257 . 1 1 8 . N N 3.133 -7.249 4.912 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 N . . . . . . . . . c34165_5ojt 1 . 2 . 258 . 1 1 8 . O O 1.338 -7.576 2.669 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 O . . . . . . . . . c34165_5ojt 1 . 2 . 259 . 1 1 8 . OXT O 1.536 -9.794 3.141 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 OXT . . . . . . . . . c34165_5ojt 1 . 2 . 260 . 1 1 8 . SG S -0.853 -7.913 5.168 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 SG . . . . . . . . . c34165_5ojt 1 . 3 . 261 . 1 1 1 ACE C C 2.011 -1.915 7.160 . . . 1.0 . . . . . . . . . . . . A . 1 ACE C . . . . . . . . . c34165_5ojt 1 . 3 . 262 . 1 1 1 ACE CH3 C 2.570 -3.314 7.317 . . . 1.0 . . . . . . . . . . . . A . 1 ACE CH3 . . . . . . . . . c34165_5ojt 1 . 3 . 263 . 1 1 1 ACE H1 H 3.241 -3.371 8.191 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H1 . . . . . . . . . c34165_5ojt 1 . 3 . 264 . 1 1 1 ACE H2 H 1.735 -4.008 7.504 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H2 . . . . . . . . . c34165_5ojt 1 . 3 . 265 . 1 1 1 ACE H3 H 3.120 -3.687 6.437 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H3 . . . . . . . . . c34165_5ojt 1 . 3 . 266 . 1 1 1 ACE O O 1.197 -1.493 7.979 . . . 1.0 . . . . . . . . . . . . A . 1 ACE O . . . . . . . . . c34165_5ojt 1 . 3 . 267 . 1 1 2 ARG C C 0.929 0.339 4.672 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . c34165_5ojt 1 . 3 . 268 . 1 1 2 ARG CA C 1.982 0.183 5.826 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . c34165_5ojt 1 . 3 . 269 . 1 1 2 ARG CB C 3.227 1.126 5.771 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . c34165_5ojt 1 . 3 . 270 . 1 1 2 ARG CD C 5.126 2.334 4.428 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . c34165_5ojt 1 . 3 . 271 . 1 1 2 ARG CG C 3.735 1.651 4.399 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . c34165_5ojt 1 . 3 . 272 . 1 1 2 ARG CZ C 4.809 4.656 5.365 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . c34165_5ojt 1 . 3 . 273 . 1 1 2 ARG H H 3.225 -1.666 5.626 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . c34165_5ojt 1 . 3 . 274 . 1 1 2 ARG HA H 1.416 0.542 6.712 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . c34165_5ojt 1 . 3 . 275 . 1 1 2 ARG HB2 H 2.984 2.019 6.381 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . c34165_5ojt 1 . 3 . 276 . 1 1 2 ARG HB3 H 4.075 0.677 6.325 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . c34165_5ojt 1 . 3 . 277 . 1 1 2 ARG HD2 H 5.889 1.554 4.627 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . c34165_5ojt 1 . 3 . 278 . 1 1 2 ARG HD3 H 5.397 2.704 3.419 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . c34165_5ojt 1 . 3 . 279 . 1 1 2 ARG HE H 5.742 3.211 6.344 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . c34165_5ojt 1 . 3 . 280 . 1 1 2 ARG HG2 H 3.773 0.821 3.670 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . c34165_5ojt 1 . 3 . 281 . 1 1 2 ARG HG3 H 2.982 2.348 3.981 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . c34165_5ojt 1 . 3 . 282 . 1 1 2 ARG HH11 H 4.605 6.399 6.303 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . c34165_5ojt 1 . 3 . 283 . 1 1 2 ARG HH12 H 5.464 5.068 7.195 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . c34165_5ojt 1 . 3 . 284 . 1 1 2 ARG HH21 H 3.850 6.089 4.330 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . c34165_5ojt 1 . 3 . 285 . 1 1 2 ARG HH22 H 4.081 4.444 3.558 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . c34165_5ojt 1 . 3 . 286 . 1 1 2 ARG N N 2.441 -1.216 6.108 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . c34165_5ojt 1 . 3 . 287 . 1 1 2 ARG NE N 5.278 3.411 5.453 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . c34165_5ojt 1 . 3 . 288 . 1 1 2 ARG NH1 N 4.979 5.450 6.382 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . c34165_5ojt 1 . 3 . 289 . 1 1 2 ARG NH2 N 4.181 5.122 4.315 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . c34165_5ojt 1 . 3 . 290 . 1 1 2 ARG O O 0.065 1.213 4.763 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . c34165_5ojt 1 . 3 . 291 . 1 1 3 ALA C C -0.874 -1.672 2.224 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c34165_5ojt 1 . 3 . 292 . 1 1 3 ALA CA C 0.044 -0.415 2.452 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c34165_5ojt 1 . 3 . 293 . 1 1 3 ALA CB C 0.925 -0.128 1.215 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c34165_5ojt 1 . 3 . 294 . 1 1 3 ALA H H 1.760 -1.155 3.648 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c34165_5ojt 1 . 3 . 295 . 1 1 3 ALA HA H -0.653 0.439 2.562 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . c34165_5ojt 1 . 3 . 296 . 1 1 3 ALA HB1 H 1.638 -0.947 0.999 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . c34165_5ojt 1 . 3 . 297 . 1 1 3 ALA HB2 H 0.314 0.013 0.306 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . c34165_5ojt 1 . 3 . 298 . 1 1 3 ALA HB3 H 1.518 0.799 1.331 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . c34165_5ojt 1 . 3 . 299 . 1 1 3 ALA N N 1.008 -0.465 3.593 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c34165_5ojt 1 . 3 . 300 . 1 1 3 ALA O O -1.613 -1.696 1.235 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c34165_5ojt 1 . 3 . 301 . 1 1 4 . C C -1.135 -4.716 1.432 . . . 1.0 . . . . . . . . . . . . A . 4 DCY C . . . . . . . . . c34165_5ojt 1 . 3 . 302 . 1 1 4 . CA C -1.495 -4.041 2.803 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CA . . . . . . . . . c34165_5ojt 1 . 3 . 303 . 1 1 4 . CB C -1.260 -4.940 4.049 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CB . . . . . . . . . c34165_5ojt 1 . 3 . 304 . 1 1 4 . H H -0.327 -2.526 3.941 . . . 1.0 . . . . . . . . . . . . A . 4 DCY H . . . . . . . . . c34165_5ojt 1 . 3 . 305 . 1 1 4 . HA H -2.587 -3.859 2.754 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HA . . . . . . . . . c34165_5ojt 1 . 3 . 306 . 1 1 4 . HB2 H -0.325 -4.676 4.569 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB2 . . . . . . . . . c34165_5ojt 1 . 3 . 307 . 1 1 4 . HB3 H -2.066 -4.800 4.794 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB3 . . . . . . . . . c34165_5ojt 1 . 3 . 308 . 1 1 4 . N N -0.834 -2.723 3.071 . . . 1.0 . . . . . . . . . . . . A . 4 DCY N . . . . . . . . . c34165_5ojt 1 . 3 . 309 . 1 1 4 . O O -2.048 -5.022 0.661 . . . 1.0 . . . . . . . . . . . . A . 4 DCY O . . . . . . . . . c34165_5ojt 1 . 3 . 310 . 1 1 4 . SG S -1.135 -6.697 3.627 . . . 1.0 . . . . . . . . . . . . A . 4 DCY SG . . . . . . . . . c34165_5ojt 1 . 3 . 311 . 1 1 5 ARG C C 1.963 -6.246 -0.080 . . . 1.0 . . . . . . . . . . . . A . 5 ARG C . . . . . . . . . c34165_5ojt 1 . 3 . 312 . 1 1 5 ARG CA C 0.638 -5.416 -0.202 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CA . . . . . . . . . c34165_5ojt 1 . 3 . 313 . 1 1 5 ARG CB C 0.777 -4.243 -1.230 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CB . . . . . . . . . c34165_5ojt 1 . 3 . 314 . 1 1 5 ARG CD C -0.735 -2.309 -2.067 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CD . . . . . . . . . c34165_5ojt 1 . 3 . 315 . 1 1 5 ARG CG C -0.513 -3.834 -1.990 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CG . . . . . . . . . c34165_5ojt 1 . 3 . 316 . 1 1 5 ARG CZ C -3.238 -2.024 -2.127 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CZ . . . . . . . . . c34165_5ojt 1 . 3 . 317 . 1 1 5 ARG H H 0.789 -4.761 1.917 . . . 1.0 . . . . . . . . . . . . A . 5 ARG H . . . . . . . . . c34165_5ojt 1 . 3 . 318 . 1 1 5 ARG HA H -0.105 -6.138 -0.600 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HA . . . . . . . . . c34165_5ojt 1 . 3 . 319 . 1 1 5 ARG HB2 H 1.237 -3.371 -0.723 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB2 . . . . . . . . . c34165_5ojt 1 . 3 . 320 . 1 1 5 ARG HB3 H 1.523 -4.512 -2.003 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB3 . . . . . . . . . c34165_5ojt 1 . 3 . 321 . 1 1 5 ARG HD2 H -0.652 -1.843 -1.066 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD2 . . . . . . . . . c34165_5ojt 1 . 3 . 322 . 1 1 5 ARG HD3 H 0.090 -1.850 -2.648 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD3 . . . . . . . . . c34165_5ojt 1 . 3 . 323 . 1 1 5 ARG HE H -2.074 -1.691 -3.698 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HE . . . . . . . . . c34165_5ojt 1 . 3 . 324 . 1 1 5 ARG HG2 H -0.490 -4.262 -3.012 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG2 . . . . . . . . . c34165_5ojt 1 . 3 . 325 . 1 1 5 ARG HG3 H -1.397 -4.311 -1.532 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG3 . . . . . . . . . c34165_5ojt 1 . 3 . 326 . 1 1 5 ARG HH11 H -5.192 -1.782 -2.369 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH11 . . . . . . . . . c34165_5ojt 1 . 3 . 327 . 1 1 5 ARG HH12 H -4.129 -1.464 -3.813 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH12 . . . . . . . . . c34165_5ojt 1 . 3 . 328 . 1 1 5 ARG HH21 H -4.381 -2.385 -0.510 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH21 . . . . . . . . . c34165_5ojt 1 . 3 . 329 . 1 1 5 ARG HH22 H -2.569 -2.496 -0.323 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH22 . . . . . . . . . c34165_5ojt 1 . 3 . 330 . 1 1 5 ARG N N 0.162 -4.901 1.119 . . . 1.0 . . . . . . . . . . . . A . 5 ARG N . . . . . . . . . c34165_5ojt 1 . 3 . 331 . 1 1 5 ARG NE N -2.037 -1.969 -2.714 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NE . . . . . . . . . c34165_5ojt 1 . 3 . 332 . 1 1 5 ARG NH1 N -4.286 -1.733 -2.840 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH1 . . . . . . . . . c34165_5ojt 1 . 3 . 333 . 1 1 5 ARG NH2 N -3.428 -2.357 -0.874 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH2 . . . . . . . . . c34165_5ojt 1 . 3 . 334 . 1 1 5 ARG O O 2.001 -7.391 -0.532 . . . 1.0 . . . . . . . . . . . . A . 5 ARG O . . . . . . . . . c34165_5ojt 1 . 3 . 335 . 1 1 6 NAL C1 C 5.480 -2.710 0.278 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C1 . . . . . . . . . c34165_5ojt 1 . 3 . 336 . 1 1 6 NAL C2 C 5.104 -3.773 -0.549 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C2 . . . . . . . . . c34165_5ojt 1 . 3 . 337 . 1 1 6 NAL C3 C 4.305 -3.532 -1.669 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C3 . . . . . . . . . c34165_5ojt 1 . 3 . 338 . 1 1 6 NAL C4 C 3.824 -2.258 -1.944 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C4 . . . . . . . . . c34165_5ojt 1 . 3 . 339 . 1 1 6 NAL C4A C 4.165 -1.190 -1.118 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C4A . . . . . . . . . c34165_5ojt 1 . 3 . 340 . 1 1 6 NAL C5 C 3.688 0.100 -1.370 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C5 . . . . . . . . . c34165_5ojt 1 . 3 . 341 . 1 1 6 NAL C6 C 4.067 1.157 -0.550 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C6 . . . . . . . . . c34165_5ojt 1 . 3 . 342 . 1 1 6 NAL C7 C 4.928 0.946 0.523 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C7 . . . . . . . . . c34165_5ojt 1 . 3 . 343 . 1 1 6 NAL C8 C 5.413 -0.329 0.800 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C8 . . . . . . . . . c34165_5ojt 1 . 3 . 344 . 1 1 6 NAL C8A C 5.033 -1.412 0.006 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C8A . . . . . . . . . c34165_5ojt 1 . 3 . 345 . 1 1 6 NAL C9 C 5.499 -5.234 -0.210 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C9 . . . . . . . . . c34165_5ojt 1 . 3 . 346 . 1 1 6 NAL H1 H 6.115 -2.901 1.133 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H1 . . . . . . . . . c34165_5ojt 1 . 3 . 347 . 1 1 6 NAL H3 H 4.015 -4.353 -2.312 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H3 . . . . . . . . . c34165_5ojt 1 . 3 . 348 . 1 1 6 NAL H4 H 3.184 -2.116 -2.804 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H4 . . . . . . . . . c34165_5ojt 1 . 3 . 349 . 1 1 6 NAL H5 H 3.030 0.296 -2.205 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H5 . . . . . . . . . c34165_5ojt 1 . 3 . 350 . 1 1 6 NAL H6 H 3.702 2.153 -0.760 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H6 . . . . . . . . . c34165_5ojt 1 . 3 . 351 . 1 1 6 NAL H7 H 5.236 1.784 1.132 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H7 . . . . . . . . . c34165_5ojt 1 . 3 . 352 . 1 1 6 NAL H8 H 6.098 -0.456 1.627 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H8 . . . . . . . . . c34165_5ojt 1 . 3 . 353 . 1 1 6 NAL H91 H 6.402 -5.217 0.431 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H91 . . . . . . . . . c34165_5ojt 1 . 3 . 354 . 1 1 6 NAL H92 H 5.900 -5.686 -1.138 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H92 . . . . . . . . . c34165_5ojt 1 . 3 . 355 . 1 1 6 NAL N N 3.050 -5.664 0.469 . . . 1.0 . . . . . . . . . . . . A . 6 NAL N . . . . . . . . . c34165_5ojt 1 . 3 . 356 . 1 1 7 HIS C C 4.410 -7.623 4.770 . . . 1.0 . . . . . . . . . . . . A . 7 HIS C . . . . . . . . . c34165_5ojt 1 . 3 . 357 . 1 1 7 HIS CA C 5.415 -6.569 4.179 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CA . . . . . . . . . c34165_5ojt 1 . 3 . 358 . 1 1 7 HIS CB C 5.669 -5.369 5.173 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CB . . . . . . . . . c34165_5ojt 1 . 3 . 359 . 1 1 7 HIS CD2 C 6.570 -2.915 4.887 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CD2 . . . . . . . . . c34165_5ojt 1 . 3 . 360 . 1 1 7 HIS CE1 C 4.947 -2.077 3.860 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CE1 . . . . . . . . . c34165_5ojt 1 . 3 . 361 . 1 1 7 HIS CG C 5.580 -3.897 4.719 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CG . . . . . . . . . c34165_5ojt 1 . 3 . 362 . 1 1 7 HIS H H 5.088 -5.103 2.558 . . . 1.0 . . . . . . . . . . . . A . 7 HIS H . . . . . . . . . c34165_5ojt 1 . 3 . 363 . 1 1 7 HIS HA H 6.377 -7.116 4.101 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HA . . . . . . . . . c34165_5ojt 1 . 3 . 364 . 1 1 7 HIS HB2 H 4.995 -5.451 6.047 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HB2 . . . . . . . . . c34165_5ojt 1 . 3 . 365 . 1 1 7 HIS HB3 H 6.663 -5.529 5.631 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HB3 . . . . . . . . . c34165_5ojt 1 . 3 . 366 . 1 1 7 HIS HD1 H 3.640 -3.807 3.726 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HD1 . . . . . . . . . c34165_5ojt 1 . 3 . 367 . 1 1 7 HIS HD2 H 7.523 -3.079 5.371 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HD2 . . . . . . . . . c34165_5ojt 1 . 3 . 368 . 1 1 7 HIS HE1 H 4.361 -1.380 3.279 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HE1 . . . . . . . . . c34165_5ojt 1 . 3 . 369 . 1 1 7 HIS N N 5.102 -6.102 2.787 . . . 1.0 . . . . . . . . . . . . A . 7 HIS N . . . . . . . . . c34165_5ojt 1 . 3 . 370 . 1 1 7 HIS ND1 N 4.486 -3.343 4.075 . . . 1.0 . . . . . . . . . . . . A . 7 HIS ND1 . . . . . . . . . c34165_5ojt 1 . 3 . 371 . 1 1 7 HIS NE2 N 6.177 -1.703 4.330 . . . 1.0 . . . . . . . . . . . . A . 7 HIS NE2 . . . . . . . . . c34165_5ojt 1 . 3 . 372 . 1 1 7 HIS O O 4.801 -8.744 5.099 . . . 1.0 . . . . . . . . . . . . A . 7 HIS O . . . . . . . . . c34165_5ojt 1 . 3 . 373 . 1 1 8 . C C 1.518 -8.489 3.465 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C . . . . . . . . . c34165_5ojt 1 . 3 . 374 . 1 1 8 . C8 C 0.919 -6.448 6.613 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C8 . . . . . . . . . c34165_5ojt 1 . 3 . 375 . 1 1 8 . C9 C 0.754 -8.856 7.104 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C9 . . . . . . . . . c34165_5ojt 1 . 3 . 376 . 1 1 8 . CA C 1.982 -8.239 4.926 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 CA . . . . . . . . . c34165_5ojt 1 . 3 . 377 . 1 1 8 . CB C 0.821 -7.838 5.941 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 CB . . . . . . . . . c34165_5ojt 1 . 3 . 378 . 1 1 8 . H8 H 0.009 -6.194 7.187 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8 . . . . . . . . . c34165_5ojt 1 . 3 . 379 . 1 1 8 . H8A H 1.778 -6.385 7.308 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8A . . . . . . . . . c34165_5ojt 1 . 3 . 380 . 1 1 8 . H8B H 1.064 -5.653 5.865 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8B . . . . . . . . . c34165_5ojt 1 . 3 . 381 . 1 1 8 . H9 H -0.047 -8.615 7.829 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9 . . . . . . . . . c34165_5ojt 1 . 3 . 382 . 1 1 8 . H9A H 0.546 -9.878 6.740 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9A . . . . . . . . . c34165_5ojt 1 . 3 . 383 . 1 1 8 . H9B H 1.702 -8.900 7.675 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9B . . . . . . . . . c34165_5ojt 1 . 3 . 384 . 1 1 8 . HA H 2.394 -9.214 5.260 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HA . . . . . . . . . c34165_5ojt 1 . 3 . 385 . 1 1 8 . HN H 2.959 -6.314 4.498 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HN . . . . . . . . . c34165_5ojt 1 . 3 . 386 . 1 1 8 . HXT H 1.305 -9.880 2.197 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HXT . . . . . . . . . c34165_5ojt 1 . 3 . 387 . 1 1 8 . N N 3.117 -7.261 4.848 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 N . . . . . . . . . c34165_5ojt 1 . 3 . 388 . 1 1 8 . O O 1.256 -7.599 2.658 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 O . . . . . . . . . c34165_5ojt 1 . 3 . 389 . 1 1 8 . OXT O 1.493 -9.811 3.134 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 OXT . . . . . . . . . c34165_5ojt 1 . 3 . 390 . 1 1 8 . SG S -0.863 -7.876 5.236 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 SG . . . . . . . . . c34165_5ojt 1 . 4 . 391 . 1 1 1 ACE C C 1.748 -2.024 6.881 . . . 1.0 . . . . . . . . . . . . A . 1 ACE C . . . . . . . . . c34165_5ojt 1 . 4 . 392 . 1 1 1 ACE CH3 C 2.322 -3.417 7.047 . . . 1.0 . . . . . . . . . . . . A . 1 ACE CH3 . . . . . . . . . c34165_5ojt 1 . 4 . 393 . 1 1 1 ACE H1 H 1.917 -4.095 6.276 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H1 . . . . . . . . . c34165_5ojt 1 . 4 . 394 . 1 1 1 ACE H2 H 3.425 -3.437 6.988 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H2 . . . . . . . . . c34165_5ojt 1 . 4 . 395 . 1 1 1 ACE H3 H 2.044 -3.832 8.033 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H3 . . . . . . . . . c34165_5ojt 1 . 4 . 396 . 1 1 1 ACE O O 0.710 -1.708 7.457 . . . 1.0 . . . . . . . . . . . . A . 1 ACE O . . . . . . . . . c34165_5ojt 1 . 4 . 397 . 1 1 2 ARG C C 0.919 0.337 4.636 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . c34165_5ojt 1 . 4 . 398 . 1 1 2 ARG CA C 1.985 0.193 5.779 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . c34165_5ojt 1 . 4 . 399 . 1 1 2 ARG CB C 3.239 1.127 5.685 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . c34165_5ojt 1 . 4 . 400 . 1 1 2 ARG CD C 5.006 2.479 4.342 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . c34165_5ojt 1 . 4 . 401 . 1 1 2 ARG CG C 3.690 1.663 4.298 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . c34165_5ojt 1 . 4 . 402 . 1 1 2 ARG CZ C 4.345 4.897 4.137 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . c34165_5ojt 1 . 4 . 403 . 1 1 2 ARG H H 3.303 -1.613 5.729 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . c34165_5ojt 1 . 4 . 404 . 1 1 2 ARG HA H 1.444 0.552 6.680 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . c34165_5ojt 1 . 4 . 405 . 1 1 2 ARG HB2 H 3.030 2.007 6.322 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . c34165_5ojt 1 . 4 . 406 . 1 1 2 ARG HB3 H 4.107 0.656 6.192 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . c34165_5ojt 1 . 4 . 407 . 1 1 2 ARG HD2 H 5.382 2.617 5.377 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . c34165_5ojt 1 . 4 . 408 . 1 1 2 ARG HD3 H 5.811 1.878 3.870 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . c34165_5ojt 1 . 4 . 409 . 1 1 2 ARG HE H 5.316 3.925 2.707 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . c34165_5ojt 1 . 4 . 410 . 1 1 2 ARG HG2 H 3.810 0.831 3.583 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . c34165_5ojt 1 . 4 . 411 . 1 1 2 ARG HG3 H 2.863 2.260 3.861 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . c34165_5ojt 1 . 4 . 412 . 1 1 2 ARG HH11 H 3.936 6.816 3.832 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . c34165_5ojt 1 . 4 . 413 . 1 1 2 ARG HH12 H 4.828 5.937 2.512 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . c34165_5ojt 1 . 4 . 414 . 1 1 2 ARG HH21 H 3.349 5.822 5.628 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . c34165_5ojt 1 . 4 . 415 . 1 1 2 ARG HH22 H 3.768 4.045 5.797 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . c34165_5ojt 1 . 4 . 416 . 1 1 2 ARG N N 2.422 -1.209 6.065 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . c34165_5ojt 1 . 4 . 417 . 1 1 2 ARG NE N 4.902 3.790 3.635 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . c34165_5ojt 1 . 4 . 418 . 1 1 2 ARG NH1 N 4.370 5.986 3.424 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . c34165_5ojt 1 . 4 . 419 . 1 1 2 ARG NH2 N 3.764 4.943 5.310 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . c34165_5ojt 1 . 4 . 420 . 1 1 2 ARG O O -0.034 1.104 4.783 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . c34165_5ojt 1 . 4 . 421 . 1 1 3 ALA C C -0.808 -1.589 2.194 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c34165_5ojt 1 . 4 . 422 . 1 1 3 ALA CA C 0.136 -0.347 2.361 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c34165_5ojt 1 . 4 . 423 . 1 1 3 ALA CB C 1.017 -0.144 1.109 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c34165_5ojt 1 . 4 . 424 . 1 1 3 ALA H H 1.904 -0.993 3.528 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c34165_5ojt 1 . 4 . 425 . 1 1 3 ALA HA H -0.534 0.534 2.434 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . c34165_5ojt 1 . 4 . 426 . 1 1 3 ALA HB1 H 1.666 -1.015 0.899 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . c34165_5ojt 1 . 4 . 427 . 1 1 3 ALA HB2 H 0.401 0.023 0.207 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . c34165_5ojt 1 . 4 . 428 . 1 1 3 ALA HB3 H 1.674 0.742 1.196 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . c34165_5ojt 1 . 4 . 429 . 1 1 3 ALA N N 1.097 -0.367 3.501 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c34165_5ojt 1 . 4 . 430 . 1 1 3 ALA O O -1.604 -1.603 1.248 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c34165_5ojt 1 . 4 . 431 . 1 1 4 . C C -1.187 -4.706 1.529 . . . 1.0 . . . . . . . . . . . . A . 4 DCY C . . . . . . . . . c34165_5ojt 1 . 4 . 432 . 1 1 4 . CA C -1.506 -3.901 2.845 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CA . . . . . . . . . c34165_5ojt 1 . 4 . 433 . 1 1 4 . CB C -1.390 -4.747 4.138 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CB . . . . . . . . . c34165_5ojt 1 . 4 . 434 . 1 1 4 . H H -0.175 -2.455 3.881 . . . 1.0 . . . . . . . . . . . . A . 4 DCY H . . . . . . . . . c34165_5ojt 1 . 4 . 435 . 1 1 4 . HA H -2.573 -3.610 2.767 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HA . . . . . . . . . c34165_5ojt 1 . 4 . 436 . 1 1 4 . HB2 H -1.392 -4.138 5.062 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB2 . . . . . . . . . c34165_5ojt 1 . 4 . 437 . 1 1 4 . HB3 H -2.274 -5.406 4.223 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB3 . . . . . . . . . c34165_5ojt 1 . 4 . 438 . 1 1 4 . N N -0.727 -2.641 3.037 . . . 1.0 . . . . . . . . . . . . A . 4 DCY N . . . . . . . . . c34165_5ojt 1 . 4 . 439 . 1 1 4 . O O -2.114 -5.124 0.833 . . . 1.0 . . . . . . . . . . . . A . 4 DCY O . . . . . . . . . c34165_5ojt 1 . 4 . 440 . 1 1 4 . SG S 0.064 -5.814 4.094 . . . 1.0 . . . . . . . . . . . . A . 4 DCY SG . . . . . . . . . c34165_5ojt 1 . 4 . 441 . 1 1 5 ARG C C 1.899 -6.228 -0.021 . . . 1.0 . . . . . . . . . . . . A . 5 ARG C . . . . . . . . . c34165_5ojt 1 . 4 . 442 . 1 1 5 ARG CA C 0.568 -5.406 -0.139 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CA . . . . . . . . . c34165_5ojt 1 . 4 . 443 . 1 1 5 ARG CB C 0.707 -4.239 -1.171 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CB . . . . . . . . . c34165_5ojt 1 . 4 . 444 . 1 1 5 ARG CD C -0.724 -2.268 -2.048 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CD . . . . . . . . . c34165_5ojt 1 . 4 . 445 . 1 1 5 ARG CG C -0.599 -3.796 -1.880 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CG . . . . . . . . . c34165_5ojt 1 . 4 . 446 . 1 1 5 ARG CZ C -3.208 -1.859 -2.157 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CZ . . . . . . . . . c34165_5ojt 1 . 4 . 447 . 1 1 5 ARG H H 0.749 -4.487 1.879 . . . 1.0 . . . . . . . . . . . . A . 5 ARG H . . . . . . . . . c34165_5ojt 1 . 4 . 448 . 1 1 5 ARG HA H -0.181 -6.128 -0.523 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HA . . . . . . . . . c34165_5ojt 1 . 4 . 449 . 1 1 5 ARG HB2 H 1.205 -3.379 -0.681 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB2 . . . . . . . . . c34165_5ojt 1 . 4 . 450 . 1 1 5 ARG HB3 H 1.419 -4.527 -1.969 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB3 . . . . . . . . . c34165_5ojt 1 . 4 . 451 . 1 1 5 ARG HD2 H -0.619 -1.753 -1.073 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD2 . . . . . . . . . c34165_5ojt 1 . 4 . 452 . 1 1 5 ARG HD3 H 0.131 -1.894 -2.647 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD3 . . . . . . . . . c34165_5ojt 1 . 4 . 453 . 1 1 5 ARG HE H -2.007 -1.654 -3.723 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HE . . . . . . . . . c34165_5ojt 1 . 4 . 454 . 1 1 5 ARG HG2 H -0.668 -4.296 -2.867 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG2 . . . . . . . . . c34165_5ojt 1 . 4 . 455 . 1 1 5 ARG HG3 H -1.481 -4.174 -1.331 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG3 . . . . . . . . . c34165_5ojt 1 . 4 . 456 . 1 1 5 ARG HH11 H -5.146 -1.551 -2.451 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH11 . . . . . . . . . c34165_5ojt 1 . 4 . 457 . 1 1 5 ARG HH12 H -4.045 -1.353 -3.886 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH12 . . . . . . . . . c34165_5ojt 1 . 4 . 458 . 1 1 5 ARG HH21 H -4.391 -2.086 -0.546 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH21 . . . . . . . . . c34165_5ojt 1 . 4 . 459 . 1 1 5 ARG HH22 H -2.589 -2.250 -0.313 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH22 . . . . . . . . . c34165_5ojt 1 . 4 . 460 . 1 1 5 ARG N N 0.106 -4.861 1.176 . . . 1.0 . . . . . . . . . . . . A . 5 ARG N . . . . . . . . . c34165_5ojt 1 . 4 . 461 . 1 1 5 ARG NE N -1.998 -1.885 -2.724 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NE . . . . . . . . . c34165_5ojt 1 . 4 . 462 . 1 1 5 ARG NH1 N -4.231 -1.563 -2.904 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH1 . . . . . . . . . c34165_5ojt 1 . 4 . 463 . 1 1 5 ARG NH2 N -3.431 -2.114 -0.890 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH2 . . . . . . . . . c34165_5ojt 1 . 4 . 464 . 1 1 5 ARG O O 1.944 -7.370 -0.481 . . . 1.0 . . . . . . . . . . . . A . 5 ARG O . . . . . . . . . c34165_5ojt 1 . 4 . 465 . 1 1 6 NAL C1 C 5.459 -2.698 0.287 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C1 . . . . . . . . . c34165_5ojt 1 . 4 . 466 . 1 1 6 NAL C2 C 5.052 -3.759 -0.525 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C2 . . . . . . . . . c34165_5ojt 1 . 4 . 467 . 1 1 6 NAL C3 C 4.247 -3.510 -1.641 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C3 . . . . . . . . . c34165_5ojt 1 . 4 . 468 . 1 1 6 NAL C4 C 3.801 -2.226 -1.927 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C4 . . . . . . . . . c34165_5ojt 1 . 4 . 469 . 1 1 6 NAL C4A C 4.178 -1.157 -1.118 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C4A . . . . . . . . . c34165_5ojt 1 . 4 . 470 . 1 1 6 NAL C5 C 3.738 0.141 -1.383 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C5 . . . . . . . . . c34165_5ojt 1 . 4 . 471 . 1 1 6 NAL C6 C 4.146 1.197 -0.575 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C6 . . . . . . . . . c34165_5ojt 1 . 4 . 472 . 1 1 6 NAL C7 C 5.002 0.974 0.499 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C7 . . . . . . . . . c34165_5ojt 1 . 4 . 473 . 1 1 6 NAL C8 C 5.457 -0.310 0.785 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C8 . . . . . . . . . c34165_5ojt 1 . 4 . 474 . 1 1 6 NAL C8A C 5.045 -1.392 0.005 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C8A . . . . . . . . . c34165_5ojt 1 . 4 . 475 . 1 1 6 NAL C9 C 5.434 -5.222 -0.190 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C9 . . . . . . . . . c34165_5ojt 1 . 4 . 476 . 1 1 6 NAL H1 H 6.097 -2.896 1.139 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H1 . . . . . . . . . c34165_5ojt 1 . 4 . 477 . 1 1 6 NAL H3 H 3.936 -4.329 -2.274 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H3 . . . . . . . . . c34165_5ojt 1 . 4 . 478 . 1 1 6 NAL H4 H 3.161 -2.077 -2.786 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H4 . . . . . . . . . c34165_5ojt 1 . 4 . 479 . 1 1 6 NAL H5 H 3.082 0.346 -2.219 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H5 . . . . . . . . . c34165_5ojt 1 . 4 . 480 . 1 1 6 NAL H6 H 3.805 2.199 -0.792 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H6 . . . . . . . . . c34165_5ojt 1 . 4 . 481 . 1 1 6 NAL H7 H 5.327 1.806 1.106 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H7 . . . . . . . . . c34165_5ojt 1 . 4 . 482 . 1 1 6 NAL H8 H 6.140 -0.448 1.613 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H8 . . . . . . . . . c34165_5ojt 1 . 4 . 483 . 1 1 6 NAL H91 H 6.356 -5.216 0.425 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H91 . . . . . . . . . c34165_5ojt 1 . 4 . 484 . 1 1 6 NAL H92 H 5.803 -5.685 -1.126 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H92 . . . . . . . . . c34165_5ojt 1 . 4 . 485 . 1 1 6 NAL N N 2.988 -5.639 0.517 . . . 1.0 . . . . . . . . . . . . A . 6 NAL N . . . . . . . . . c34165_5ojt 1 . 4 . 486 . 1 1 7 HIS C C 4.405 -7.585 4.838 . . . 1.0 . . . . . . . . . . . . A . 7 HIS C . . . . . . . . . c34165_5ojt 1 . 4 . 487 . 1 1 7 HIS CA C 5.308 -6.443 4.250 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CA . . . . . . . . . c34165_5ojt 1 . 4 . 488 . 1 1 7 HIS CB C 5.400 -5.242 5.265 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CB . . . . . . . . . c34165_5ojt 1 . 4 . 489 . 1 1 7 HIS CD2 C 6.426 -2.832 4.964 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CD2 . . . . . . . . . c34165_5ojt 1 . 4 . 490 . 1 1 7 HIS CE1 C 4.882 -1.980 3.834 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CE1 . . . . . . . . . c34165_5ojt 1 . 4 . 491 . 1 1 7 HIS CG C 5.411 -3.785 4.778 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CG . . . . . . . . . c34165_5ojt 1 . 4 . 492 . 1 1 7 HIS H H 4.931 -5.013 2.610 . . . 1.0 . . . . . . . . . . . . A . 7 HIS H . . . . . . . . . c34165_5ojt 1 . 4 . 493 . 1 1 7 HIS HA H 6.324 -6.881 4.193 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HA . . . . . . . . . c34165_5ojt 1 . 4 . 494 . 1 1 7 HIS HB2 H 4.571 -5.300 5.995 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HB2 . . . . . . . . . c34165_5ojt 1 . 4 . 495 . 1 1 7 HIS HB3 H 6.290 -5.409 5.902 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HB3 . . . . . . . . . c34165_5ojt 1 . 4 . 496 . 1 1 7 HIS HD1 H 3.505 -3.660 3.735 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HD1 . . . . . . . . . c34165_5ojt 1 . 4 . 497 . 1 1 7 HIS HD2 H 7.348 -3.010 5.501 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HD2 . . . . . . . . . c34165_5ojt 1 . 4 . 498 . 1 1 7 HIS HE1 H 4.344 -1.290 3.202 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HE1 . . . . . . . . . c34165_5ojt 1 . 4 . 499 . 1 1 7 HIS N N 4.979 -6.006 2.852 . . . 1.0 . . . . . . . . . . . . A . 7 HIS N . . . . . . . . . c34165_5ojt 1 . 4 . 500 . 1 1 7 HIS ND1 N 4.366 -3.218 4.071 . . . 1.0 . . . . . . . . . . . . A . 7 HIS ND1 . . . . . . . . . c34165_5ojt 1 . 4 . 501 . 1 1 7 HIS NE2 N 6.099 -1.628 4.350 . . . 1.0 . . . . . . . . . . . . A . 7 HIS NE2 . . . . . . . . . c34165_5ojt 1 . 4 . 502 . 1 1 7 HIS O O 4.931 -8.569 5.363 . . . 1.0 . . . . . . . . . . . . A . 7 HIS O . . . . . . . . . c34165_5ojt 1 . 4 . 503 . 1 1 8 . C C 1.769 -9.039 3.374 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C . . . . . . . . . c34165_5ojt 1 . 4 . 504 . 1 1 8 . C8 C 1.051 -7.471 6.971 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C8 . . . . . . . . . c34165_5ojt 1 . 4 . 505 . 1 1 8 . C9 C 0.290 -9.720 6.238 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C9 . . . . . . . . . c34165_5ojt 1 . 4 . 506 . 1 1 8 . CA C 2.136 -8.622 4.834 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 CA . . . . . . . . . c34165_5ojt 1 . 4 . 507 . 1 1 8 . CB C 0.858 -8.376 5.730 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 CB . . . . . . . . . c34165_5ojt 1 . 4 . 508 . 1 1 8 . H8 H 1.852 -7.846 7.635 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8 . . . . . . . . . c34165_5ojt 1 . 4 . 509 . 1 1 8 . H8A H 1.326 -6.442 6.681 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8A . . . . . . . . . c34165_5ojt 1 . 4 . 510 . 1 1 8 . H8B H 0.128 -7.388 7.577 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8B . . . . . . . . . c34165_5ojt 1 . 4 . 511 . 1 1 8 . H9 H 0.123 -10.440 5.415 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9 . . . . . . . . . c34165_5ojt 1 . 4 . 512 . 1 1 8 . H9A H 0.969 -10.212 6.961 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9A . . . . . . . . . c34165_5ojt 1 . 4 . 513 . 1 1 8 . H9B H -0.685 -9.592 6.745 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9B . . . . . . . . . c34165_5ojt 1 . 4 . 514 . 1 1 8 . HA H 2.682 -9.476 5.284 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HA . . . . . . . . . c34165_5ojt 1 . 4 . 515 . 1 1 8 . HN H 2.807 -6.635 4.169 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HN . . . . . . . . . c34165_5ojt 1 . 4 . 516 . 1 1 8 . HXT H 1.780 -10.518 2.202 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HXT . . . . . . . . . c34165_5ojt 1 . 4 . 517 . 1 1 8 . N N 3.067 -7.459 4.721 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 N . . . . . . . . . c34165_5ojt 1 . 4 . 518 . 1 1 8 . O O 1.316 -8.270 2.526 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 O . . . . . . . . . c34165_5ojt 1 . 4 . 519 . 1 1 8 . OXT O 1.999 -10.358 3.122 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 OXT . . . . . . . . . c34165_5ojt 1 . 4 . 520 . 1 1 8 . SG S -0.452 -7.641 4.716 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 SG . . . . . . . . . c34165_5ojt 1 . 5 . 521 . 1 1 1 ACE C C 1.604 -2.178 6.404 . . . 1.0 . . . . . . . . . . . . A . 1 ACE C . . . . . . . . . c34165_5ojt 1 . 5 . 522 . 1 1 1 ACE CH3 C 2.241 -3.514 6.718 . . . 1.0 . . . . . . . . . . . . A . 1 ACE CH3 . . . . . . . . . c34165_5ojt 1 . 5 . 523 . 1 1 1 ACE H1 H 1.628 -4.061 7.456 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H1 . . . . . . . . . c34165_5ojt 1 . 5 . 524 . 1 1 1 ACE H2 H 2.292 -4.133 5.806 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H2 . . . . . . . . . c34165_5ojt 1 . 5 . 525 . 1 1 1 ACE H3 H 3.260 -3.429 7.135 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H3 . . . . . . . . . c34165_5ojt 1 . 5 . 526 . 1 1 1 ACE O O 0.380 -2.061 6.426 . . . 1.0 . . . . . . . . . . . . A . 1 ACE O . . . . . . . . . c34165_5ojt 1 . 5 . 527 . 1 1 2 ARG C C 0.947 0.423 4.625 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . c34165_5ojt 1 . 5 . 528 . 1 1 2 ARG CA C 1.976 0.209 5.797 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . c34165_5ojt 1 . 5 . 529 . 1 1 2 ARG CB C 3.218 1.163 5.776 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . c34165_5ojt 1 . 5 . 530 . 1 1 2 ARG CD C 5.140 2.356 4.473 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . c34165_5ojt 1 . 5 . 531 . 1 1 2 ARG CG C 3.773 1.645 4.403 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . c34165_5ojt 1 . 5 . 532 . 1 1 2 ARG CZ C 7.500 1.597 4.899 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . c34165_5ojt 1 . 5 . 533 . 1 1 2 ARG H H 3.426 -1.462 6.111 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . c34165_5ojt 1 . 5 . 534 . 1 1 2 ARG HA H 1.403 0.503 6.701 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . c34165_5ojt 1 . 5 . 535 . 1 1 2 ARG HB2 H 2.949 2.070 6.351 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . c34165_5ojt 1 . 5 . 536 . 1 1 2 ARG HB3 H 4.044 0.732 6.377 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . c34165_5ojt 1 . 5 . 537 . 1 1 2 ARG HD2 H 5.286 2.961 3.553 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . c34165_5ojt 1 . 5 . 538 . 1 1 2 ARG HD3 H 5.146 3.078 5.316 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . c34165_5ojt 1 . 5 . 539 . 1 1 2 ARG HE H 6.049 0.349 4.427 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . c34165_5ojt 1 . 5 . 540 . 1 1 2 ARG HG2 H 3.805 0.817 3.670 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . c34165_5ojt 1 . 5 . 541 . 1 1 2 ARG HG3 H 3.037 2.351 3.969 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . c34165_5ojt 1 . 5 . 542 . 1 1 2 ARG HH11 H 9.292 0.768 5.190 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . c34165_5ojt 1 . 5 . 543 . 1 1 2 ARG HH12 H 7.906 -0.329 4.720 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . c34165_5ojt 1 . 5 . 544 . 1 1 2 ARG HH21 H 8.957 2.881 5.405 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . c34165_5ojt 1 . 5 . 545 . 1 1 2 ARG HH22 H 7.275 3.537 5.102 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . c34165_5ojt 1 . 5 . 546 . 1 1 2 ARG N N 2.439 -1.193 6.062 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . c34165_5ojt 1 . 5 . 547 . 1 1 2 ARG NE N 6.232 1.349 4.586 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . c34165_5ojt 1 . 5 . 548 . 1 1 2 ARG NH1 N 8.317 0.585 4.947 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . c34165_5ojt 1 . 5 . 549 . 1 1 2 ARG NH2 N 7.969 2.790 5.161 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . c34165_5ojt 1 . 5 . 550 . 1 1 2 ARG O O 0.112 1.325 4.703 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . c34165_5ojt 1 . 5 . 551 . 1 1 3 ALA C C -0.813 -1.669 2.220 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c34165_5ojt 1 . 5 . 552 . 1 1 3 ALA CA C 0.058 -0.377 2.428 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c34165_5ojt 1 . 5 . 553 . 1 1 3 ALA CB C 0.929 -0.060 1.191 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c34165_5ojt 1 . 5 . 554 . 1 1 3 ALA H H 1.728 -1.127 3.674 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c34165_5ojt 1 . 5 . 555 . 1 1 3 ALA HA H -0.669 0.451 2.541 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . c34165_5ojt 1 . 5 . 556 . 1 1 3 ALA HB1 H 1.731 -0.806 1.027 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . c34165_5ojt 1 . 5 . 557 . 1 1 3 ALA HB2 H 0.329 -0.027 0.264 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . c34165_5ojt 1 . 5 . 558 . 1 1 3 ALA HB3 H 1.418 0.930 1.275 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . c34165_5ojt 1 . 5 . 559 . 1 1 3 ALA N N 1.029 -0.390 3.556 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c34165_5ojt 1 . 5 . 560 . 1 1 3 ALA O O -1.525 -1.736 1.212 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c34165_5ojt 1 . 5 . 561 . 1 1 4 . C C -1.120 -4.703 1.471 . . . 1.0 . . . . . . . . . . . . A . 4 DCY C . . . . . . . . . c34165_5ojt 1 . 5 . 562 . 1 1 4 . CA C -1.439 -4.027 2.854 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CA . . . . . . . . . c34165_5ojt 1 . 5 . 563 . 1 1 4 . CB C -1.193 -4.955 4.082 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CB . . . . . . . . . c34165_5ojt 1 . 5 . 564 . 1 1 4 . H H -0.340 -2.463 3.998 . . . 1.0 . . . . . . . . . . . . A . 4 DCY H . . . . . . . . . c34165_5ojt 1 . 5 . 565 . 1 1 4 . HA H -2.531 -3.837 2.826 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HA . . . . . . . . . c34165_5ojt 1 . 5 . 566 . 1 1 4 . HB2 H -0.303 -4.652 4.663 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB2 . . . . . . . . . c34165_5ojt 1 . 5 . 567 . 1 1 4 . HB3 H -2.043 -4.899 4.788 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB3 . . . . . . . . . c34165_5ojt 1 . 5 . 568 . 1 1 4 . N N -0.777 -2.701 3.099 . . . 1.0 . . . . . . . . . . . . A . 4 DCY N . . . . . . . . . c34165_5ojt 1 . 5 . 569 . 1 1 4 . O O -2.050 -5.007 0.721 . . . 1.0 . . . . . . . . . . . . A . 4 DCY O . . . . . . . . . c34165_5ojt 1 . 5 . 570 . 1 1 4 . SG S -0.952 -6.683 3.579 . . . 1.0 . . . . . . . . . . . . A . 4 DCY SG . . . . . . . . . c34165_5ojt 1 . 5 . 571 . 1 1 5 ARG C C 1.952 -6.239 -0.082 . . . 1.0 . . . . . . . . . . . . A . 5 ARG C . . . . . . . . . c34165_5ojt 1 . 5 . 572 . 1 1 5 ARG CA C 0.626 -5.408 -0.189 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CA . . . . . . . . . c34165_5ojt 1 . 5 . 573 . 1 1 5 ARG CB C 0.758 -4.223 -1.202 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CB . . . . . . . . . c34165_5ojt 1 . 5 . 574 . 1 1 5 ARG CD C -0.718 -2.310 -2.139 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CD . . . . . . . . . c34165_5ojt 1 . 5 . 575 . 1 1 5 ARG CG C -0.536 -3.832 -1.961 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CG . . . . . . . . . c34165_5ojt 1 . 5 . 576 . 1 1 5 ARG CZ C -3.212 -1.967 -2.188 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CZ . . . . . . . . . c34165_5ojt 1 . 5 . 577 . 1 1 5 ARG H H 0.809 -4.730 1.922 . . . 1.0 . . . . . . . . . . . . A . 5 ARG H . . . . . . . . . c34165_5ojt 1 . 5 . 578 . 1 1 5 ARG HA H -0.123 -6.126 -0.582 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HA . . . . . . . . . c34165_5ojt 1 . 5 . 579 . 1 1 5 ARG HB2 H 1.196 -3.347 -0.683 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB2 . . . . . . . . . c34165_5ojt 1 . 5 . 580 . 1 1 5 ARG HB3 H 1.513 -4.470 -1.974 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB3 . . . . . . . . . c34165_5ojt 1 . 5 . 581 . 1 1 5 ARG HD2 H -0.616 -1.782 -1.170 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD2 . . . . . . . . . c34165_5ojt 1 . 5 . 582 . 1 1 5 ARG HD3 H 0.111 -1.911 -2.756 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD3 . . . . . . . . . c34165_5ojt 1 . 5 . 583 . 1 1 5 ARG HE H -2.065 -1.815 -3.801 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HE . . . . . . . . . c34165_5ojt 1 . 5 . 584 . 1 1 5 ARG HG2 H -0.550 -4.335 -2.949 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG2 . . . . . . . . . c34165_5ojt 1 . 5 . 585 . 1 1 5 ARG HG3 H -1.423 -4.244 -1.449 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG3 . . . . . . . . . c34165_5ojt 1 . 5 . 586 . 1 1 5 ARG HH11 H -5.167 -1.725 -2.436 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH11 . . . . . . . . . c34165_5ojt 1 . 5 . 587 . 1 1 5 ARG HH12 H -4.116 -1.574 -3.915 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH12 . . . . . . . . . c34165_5ojt 1 . 5 . 588 . 1 1 5 ARG HH21 H -4.341 -2.147 -0.534 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH21 . . . . . . . . . c34165_5ojt 1 . 5 . 589 . 1 1 5 ARG HH22 H -2.532 -2.285 -0.347 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH22 . . . . . . . . . c34165_5ojt 1 . 5 . 590 . 1 1 5 ARG N N 0.170 -4.899 1.141 . . . 1.0 . . . . . . . . . . . . A . 5 ARG N . . . . . . . . . c34165_5ojt 1 . 5 . 591 . 1 1 5 ARG NE N -2.020 -1.992 -2.794 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NE . . . . . . . . . c34165_5ojt 1 . 5 . 592 . 1 1 5 ARG NH1 N -4.266 -1.733 -2.917 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH1 . . . . . . . . . c34165_5ojt 1 . 5 . 593 . 1 1 5 ARG NH2 N -3.391 -2.168 -0.905 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH2 . . . . . . . . . c34165_5ojt 1 . 5 . 594 . 1 1 5 ARG O O 1.989 -7.381 -0.543 . . . 1.0 . . . . . . . . . . . . A . 5 ARG O . . . . . . . . . c34165_5ojt 1 . 5 . 595 . 1 1 6 NAL C1 C 5.477 -2.710 0.219 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C1 . . . . . . . . . c34165_5ojt 1 . 5 . 596 . 1 1 6 NAL C2 C 5.095 -3.785 -0.587 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C2 . . . . . . . . . c34165_5ojt 1 . 5 . 597 . 1 1 6 NAL C3 C 4.290 -3.560 -1.707 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C3 . . . . . . . . . c34165_5ojt 1 . 5 . 598 . 1 1 6 NAL C4 C 3.810 -2.287 -1.999 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C4 . . . . . . . . . c34165_5ojt 1 . 5 . 599 . 1 1 6 NAL C4A C 4.155 -1.208 -1.190 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C4A . . . . . . . . . c34165_5ojt 1 . 5 . 600 . 1 1 6 NAL C5 C 3.675 0.077 -1.454 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C5 . . . . . . . . . c34165_5ojt 1 . 5 . 601 . 1 1 6 NAL C6 C 4.052 1.144 -0.646 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C6 . . . . . . . . . c34165_5ojt 1 . 5 . 602 . 1 1 6 NAL C7 C 4.918 0.948 0.426 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C7 . . . . . . . . . c34165_5ojt 1 . 5 . 603 . 1 1 6 NAL C8 C 5.412 -0.321 0.711 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C8 . . . . . . . . . c34165_5ojt 1 . 5 . 604 . 1 1 6 NAL C8A C 5.030 -1.416 -0.067 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C8A . . . . . . . . . c34165_5ojt 1 . 5 . 605 . 1 1 6 NAL C9 C 5.487 -5.242 -0.224 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C9 . . . . . . . . . c34165_5ojt 1 . 5 . 606 . 1 1 6 NAL H1 H 6.116 -2.889 1.074 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H1 . . . . . . . . . c34165_5ojt 1 . 5 . 607 . 1 1 6 NAL H3 H 3.995 -4.389 -2.335 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H3 . . . . . . . . . c34165_5ojt 1 . 5 . 608 . 1 1 6 NAL H4 H 3.165 -2.159 -2.857 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H4 . . . . . . . . . c34165_5ojt 1 . 5 . 609 . 1 1 6 NAL H5 H 3.011 0.262 -2.287 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H5 . . . . . . . . . c34165_5ojt 1 . 5 . 610 . 1 1 6 NAL H6 H 3.680 2.136 -0.861 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H6 . . . . . . . . . c34165_5ojt 1 . 5 . 611 . 1 1 6 NAL H7 H 5.219 1.791 1.030 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H7 . . . . . . . . . c34165_5ojt 1 . 5 . 612 . 1 1 6 NAL H8 H 6.101 -0.437 1.535 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H8 . . . . . . . . . c34165_5ojt 1 . 5 . 613 . 1 1 6 NAL H91 H 6.390 -5.216 0.417 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H91 . . . . . . . . . c34165_5ojt 1 . 5 . 614 . 1 1 6 NAL H92 H 5.885 -5.709 -1.145 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H92 . . . . . . . . . c34165_5ojt 1 . 5 . 615 . 1 1 6 NAL N N 3.039 -5.658 0.465 . . . 1.0 . . . . . . . . . . . . A . 6 NAL N . . . . . . . . . c34165_5ojt 1 . 5 . 616 . 1 1 7 HIS C C 4.387 -7.605 4.787 . . . 1.0 . . . . . . . . . . . . A . 7 HIS C . . . . . . . . . c34165_5ojt 1 . 5 . 617 . 1 1 7 HIS CA C 5.346 -6.508 4.202 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CA . . . . . . . . . c34165_5ojt 1 . 5 . 618 . 1 1 7 HIS CB C 5.510 -5.301 5.204 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CB . . . . . . . . . c34165_5ojt 1 . 5 . 619 . 1 1 7 HIS CD2 C 6.506 -2.907 4.782 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CD2 . . . . . . . . . c34165_5ojt 1 . 5 . 620 . 1 1 7 HIS CE1 C 4.885 -2.067 3.745 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CE1 . . . . . . . . . c34165_5ojt 1 . 5 . 621 . 1 1 7 HIS CG C 5.470 -3.848 4.705 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CG . . . . . . . . . c34165_5ojt 1 . 5 . 622 . 1 1 7 HIS H H 4.956 -5.069 2.573 . . . 1.0 . . . . . . . . . . . . A . 7 HIS H . . . . . . . . . c34165_5ojt 1 . 5 . 623 . 1 1 7 HIS HA H 6.339 -6.997 4.139 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HA . . . . . . . . . c34165_5ojt 1 . 5 . 624 . 1 1 7 HIS HB2 H 4.748 -5.360 6.003 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HB2 . . . . . . . . . c34165_5ojt 1 . 5 . 625 . 1 1 7 HIS HB3 H 6.451 -5.457 5.765 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HB3 . . . . . . . . . c34165_5ojt 1 . 5 . 626 . 1 1 7 HIS HD1 H 3.499 -3.734 3.778 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HD1 . . . . . . . . . c34165_5ojt 1 . 5 . 627 . 1 1 7 HIS HD2 H 7.466 -3.094 5.242 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HD2 . . . . . . . . . c34165_5ojt 1 . 5 . 628 . 1 1 7 HIS HE1 H 4.298 -1.384 3.147 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HE1 . . . . . . . . . c34165_5ojt 1 . 5 . 629 . 1 1 7 HIS N N 5.025 -6.064 2.804 . . . 1.0 . . . . . . . . . . . . A . 7 HIS N . . . . . . . . . c34165_5ojt 1 . 5 . 630 . 1 1 7 HIS ND1 N 4.387 -3.297 4.046 . . . 1.0 . . . . . . . . . . . . A . 7 HIS ND1 . . . . . . . . . c34165_5ojt 1 . 5 . 631 . 1 1 7 HIS NE2 N 6.147 -1.718 4.156 . . . 1.0 . . . . . . . . . . . . A . 7 HIS NE2 . . . . . . . . . c34165_5ojt 1 . 5 . 632 . 1 1 7 HIS O O 4.843 -8.688 5.156 . . . 1.0 . . . . . . . . . . . . A . 7 HIS O . . . . . . . . . c34165_5ojt 1 . 5 . 633 . 1 1 8 . C C 1.607 -8.702 3.420 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C . . . . . . . . . c34165_5ojt 1 . 5 . 634 . 1 1 8 . C8 C 0.869 -6.815 6.737 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C8 . . . . . . . . . c34165_5ojt 1 . 5 . 635 . 1 1 8 . C9 C 0.656 -9.267 6.893 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C9 . . . . . . . . . c34165_5ojt 1 . 5 . 636 . 1 1 8 . CA C 2.011 -8.389 4.889 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 CA . . . . . . . . . c34165_5ojt 1 . 5 . 637 . 1 1 8 . CB C 0.800 -8.102 5.886 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 CB . . . . . . . . . c34165_5ojt 1 . 5 . 638 . 1 1 8 . H8 H -0.001 -6.707 7.412 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8 . . . . . . . . . c34165_5ojt 1 . 5 . 639 . 1 1 8 . H8A H 1.781 -6.769 7.360 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8A . . . . . . . . . c34165_5ojt 1 . 5 . 640 . 1 1 8 . H8B H 0.869 -5.926 6.088 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8B . . . . . . . . . c34165_5ojt 1 . 5 . 641 . 1 1 8 . H9 H -0.245 -9.162 7.526 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9 . . . . . . . . . c34165_5ojt 1 . 5 . 642 . 1 1 8 . H9A H 0.565 -10.244 6.382 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9A . . . . . . . . . c34165_5ojt 1 . 5 . 643 . 1 1 8 . H9B H 1.525 -9.339 7.575 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9B . . . . . . . . . c34165_5ojt 1 . 5 . 644 . 1 1 8 . HA H 2.503 -9.319 5.243 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HA . . . . . . . . . c34165_5ojt 1 . 5 . 645 . 1 1 8 . HN H 2.853 -6.409 4.428 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HN . . . . . . . . . c34165_5ojt 1 . 5 . 646 . 1 1 8 . HXT H 1.551 -10.119 2.170 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HXT . . . . . . . . . c34165_5ojt 1 . 5 . 647 . 1 1 8 . N N 3.067 -7.328 4.822 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 N . . . . . . . . . c34165_5ojt 1 . 5 . 648 . 1 1 8 . O O 1.294 -7.852 2.589 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 O . . . . . . . . . c34165_5ojt 1 . 5 . 649 . 1 1 8 . OXT O 1.702 -10.026 3.113 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 OXT . . . . . . . . . c34165_5ojt 1 . 5 . 650 . 1 1 8 . SG S -0.838 -7.998 5.092 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 SG . . . . . . . . . c34165_5ojt 1 . 6 . 651 . 1 1 1 ACE C C 1.630 -2.250 6.388 . . . 1.0 . . . . . . . . . . . . A . 1 ACE C . . . . . . . . . c34165_5ojt 1 . 6 . 652 . 1 1 1 ACE CH3 C 2.278 -3.582 6.699 . . . 1.0 . . . . . . . . . . . . A . 1 ACE CH3 . . . . . . . . . c34165_5ojt 1 . 6 . 653 . 1 1 1 ACE H1 H 2.340 -4.198 5.785 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H1 . . . . . . . . . c34165_5ojt 1 . 6 . 654 . 1 1 1 ACE H2 H 3.294 -3.489 7.123 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H2 . . . . . . . . . c34165_5ojt 1 . 6 . 655 . 1 1 1 ACE H3 H 1.667 -4.133 7.435 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H3 . . . . . . . . . c34165_5ojt 1 . 6 . 656 . 1 1 1 ACE O O 0.408 -2.134 6.420 . . . 1.0 . . . . . . . . . . . . A . 1 ACE O . . . . . . . . . c34165_5ojt 1 . 6 . 657 . 1 1 2 ARG C C 0.970 0.370 4.633 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . c34165_5ojt 1 . 6 . 658 . 1 1 2 ARG CA C 2.007 0.139 5.795 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . c34165_5ojt 1 . 6 . 659 . 1 1 2 ARG CB C 3.262 1.077 5.771 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . c34165_5ojt 1 . 6 . 660 . 1 1 2 ARG CD C 5.228 2.142 4.391 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . c34165_5ojt 1 . 6 . 661 . 1 1 2 ARG CG C 3.784 1.600 4.401 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . c34165_5ojt 1 . 6 . 662 . 1 1 2 ARG CZ C 6.492 4.055 5.407 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . c34165_5ojt 1 . 6 . 663 . 1 1 2 ARG H H 3.451 -1.542 6.064 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . c34165_5ojt 1 . 6 . 664 . 1 1 2 ARG HA H 1.445 0.428 6.706 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . c34165_5ojt 1 . 6 . 665 . 1 1 2 ARG HB2 H 3.025 1.962 6.391 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . c34165_5ojt 1 . 6 . 666 . 1 1 2 ARG HB3 H 4.104 0.612 6.326 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . c34165_5ojt 1 . 6 . 667 . 1 1 2 ARG HD2 H 5.923 1.348 4.735 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . c34165_5ojt 1 . 6 . 668 . 1 1 2 ARG HD3 H 5.514 2.362 3.341 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . c34165_5ojt 1 . 6 . 669 . 1 1 2 ARG HE H 4.557 3.736 5.737 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . c34165_5ojt 1 . 6 . 670 . 1 1 2 ARG HG2 H 3.728 0.789 3.654 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . c34165_5ojt 1 . 6 . 671 . 1 1 2 ARG HG3 H 3.087 2.367 4.007 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . c34165_5ojt 1 . 6 . 672 . 1 1 2 ARG HH11 H 7.342 5.592 6.338 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . c34165_5ojt 1 . 6 . 673 . 1 1 2 ARG HH12 H 5.573 5.301 6.651 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . c34165_5ojt 1 . 6 . 674 . 1 1 2 ARG HH21 H 8.447 4.331 5.023 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . c34165_5ojt 1 . 6 . 675 . 1 1 2 ARG HH22 H 7.583 2.935 4.217 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . c34165_5ojt 1 . 6 . 676 . 1 1 2 ARG N N 2.464 -1.267 6.042 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . c34165_5ojt 1 . 6 . 677 . 1 1 2 ARG NE N 5.364 3.371 5.222 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . c34165_5ojt 1 . 6 . 678 . 1 1 2 ARG NH1 N 6.466 5.084 6.204 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . c34165_5ojt 1 . 6 . 679 . 1 1 2 ARG NH2 N 7.629 3.751 4.830 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . c34165_5ojt 1 . 6 . 680 . 1 1 2 ARG O O 0.136 1.272 4.733 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . c34165_5ojt 1 . 6 . 681 . 1 1 3 ALA C C -0.850 -1.661 2.235 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c34165_5ojt 1 . 6 . 682 . 1 1 3 ALA CA C 0.057 -0.390 2.431 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c34165_5ojt 1 . 6 . 683 . 1 1 3 ALA CB C 0.920 -0.111 1.179 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c34165_5ojt 1 . 6 . 684 . 1 1 3 ALA H H 1.743 -1.164 3.644 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c34165_5ojt 1 . 6 . 685 . 1 1 3 ALA HA H -0.642 0.461 2.549 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . c34165_5ojt 1 . 6 . 686 . 1 1 3 ALA HB1 H 1.608 -0.946 0.942 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . c34165_5ojt 1 . 6 . 687 . 1 1 3 ALA HB2 H 0.291 0.052 0.285 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . c34165_5ojt 1 . 6 . 688 . 1 1 3 ALA HB3 H 1.538 0.801 1.289 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . c34165_5ojt 1 . 6 . 689 . 1 1 3 ALA N N 1.040 -0.425 3.550 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c34165_5ojt 1 . 6 . 690 . 1 1 3 ALA O O -1.591 -1.705 1.248 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c34165_5ojt 1 . 6 . 691 . 1 1 4 . C C -1.127 -4.688 1.454 . . . 1.0 . . . . . . . . . . . . A . 4 DCY C . . . . . . . . . c34165_5ojt 1 . 6 . 692 . 1 1 4 . CA C -1.452 -4.029 2.844 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CA . . . . . . . . . c34165_5ojt 1 . 6 . 693 . 1 1 4 . CB C -1.191 -4.960 4.067 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CB . . . . . . . . . c34165_5ojt 1 . 6 . 694 . 1 1 4 . H H -0.332 -2.482 3.988 . . . 1.0 . . . . . . . . . . . . A . 4 DCY H . . . . . . . . . c34165_5ojt 1 . 6 . 695 . 1 1 4 . HA H -2.545 -3.850 2.821 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HA . . . . . . . . . c34165_5ojt 1 . 6 . 696 . 1 1 4 . HB2 H -0.299 -4.655 4.645 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB2 . . . . . . . . . c34165_5ojt 1 . 6 . 697 . 1 1 4 . HB3 H -2.037 -4.911 4.779 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB3 . . . . . . . . . c34165_5ojt 1 . 6 . 698 . 1 1 4 . N N -0.798 -2.703 3.099 . . . 1.0 . . . . . . . . . . . . A . 4 DCY N . . . . . . . . . c34165_5ojt 1 . 6 . 699 . 1 1 4 . O O -2.053 -4.973 0.692 . . . 1.0 . . . . . . . . . . . . A . 4 DCY O . . . . . . . . . c34165_5ojt 1 . 6 . 700 . 1 1 4 . SG S -0.940 -6.685 3.561 . . . 1.0 . . . . . . . . . . . . A . 4 DCY SG . . . . . . . . . c34165_5ojt 1 . 6 . 701 . 1 1 5 ARG C C 1.946 -6.238 -0.085 . . . 1.0 . . . . . . . . . . . . A . 5 ARG C . . . . . . . . . c34165_5ojt 1 . 6 . 702 . 1 1 5 ARG CA C 0.625 -5.403 -0.198 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CA . . . . . . . . . c34165_5ojt 1 . 6 . 703 . 1 1 5 ARG CB C 0.768 -4.224 -1.216 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CB . . . . . . . . . c34165_5ojt 1 . 6 . 704 . 1 1 5 ARG CD C -0.715 -2.297 -2.109 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CD . . . . . . . . . c34165_5ojt 1 . 6 . 705 . 1 1 5 ARG CG C -0.519 -3.821 -1.980 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CG . . . . . . . . . c34165_5ojt 1 . 6 . 706 . 1 1 5 ARG CZ C -3.212 -1.986 -2.188 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CZ . . . . . . . . . c34165_5ojt 1 . 6 . 707 . 1 1 5 ARG H H 0.800 -4.737 1.917 . . . 1.0 . . . . . . . . . . . . A . 5 ARG H . . . . . . . . . c34165_5ojt 1 . 6 . 708 . 1 1 5 ARG HA H -0.126 -6.118 -0.591 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HA . . . . . . . . . c34165_5ojt 1 . 6 . 709 . 1 1 5 ARG HB2 H 1.219 -3.351 -0.701 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB2 . . . . . . . . . c34165_5ojt 1 . 6 . 710 . 1 1 5 ARG HB3 H 1.521 -4.483 -1.986 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB3 . . . . . . . . . c34165_5ojt 1 . 6 . 711 . 1 1 5 ARG HD2 H -0.633 -1.799 -1.122 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD2 . . . . . . . . . c34165_5ojt 1 . 6 . 712 . 1 1 5 ARG HD3 H 0.119 -1.868 -2.700 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD3 . . . . . . . . . c34165_5ojt 1 . 6 . 713 . 1 1 5 ARG HE H -2.042 -1.764 -3.776 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HE . . . . . . . . . c34165_5ojt 1 . 6 . 714 . 1 1 5 ARG HG2 H -0.511 -4.289 -2.985 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG2 . . . . . . . . . c34165_5ojt 1 . 6 . 715 . 1 1 5 ARG HG3 H -1.408 -4.263 -1.497 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG3 . . . . . . . . . c34165_5ojt 1 . 6 . 716 . 1 1 5 ARG HH11 H -5.166 -1.773 -2.460 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH11 . . . . . . . . . c34165_5ojt 1 . 6 . 717 . 1 1 5 ARG HH12 H -4.096 -1.561 -3.916 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH12 . . . . . . . . . c34165_5ojt 1 . 6 . 718 . 1 1 5 ARG HH21 H -4.361 -2.234 -0.557 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH21 . . . . . . . . . c34165_5ojt 1 . 6 . 719 . 1 1 5 ARG HH22 H -2.552 -2.343 -0.347 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH22 . . . . . . . . . c34165_5ojt 1 . 6 . 720 . 1 1 5 ARG N N 0.164 -4.888 1.129 . . . 1.0 . . . . . . . . . . . . A . 5 ARG N . . . . . . . . . c34165_5ojt 1 . 6 . 721 . 1 1 5 ARG NE N -2.010 -1.972 -2.774 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NE . . . . . . . . . c34165_5ojt 1 . 6 . 722 . 1 1 5 ARG NH1 N -4.257 -1.749 -2.926 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH1 . . . . . . . . . c34165_5ojt 1 . 6 . 723 . 1 1 5 ARG NH2 N -3.406 -2.228 -0.914 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH2 . . . . . . . . . c34165_5ojt 1 . 6 . 724 . 1 1 5 ARG O O 1.981 -7.381 -0.546 . . . 1.0 . . . . . . . . . . . . A . 5 ARG O . . . . . . . . . c34165_5ojt 1 . 6 . 725 . 1 1 6 NAL C1 C 5.471 -2.727 0.203 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C1 . . . . . . . . . c34165_5ojt 1 . 6 . 726 . 1 1 6 NAL C2 C 5.093 -3.804 -0.602 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C2 . . . . . . . . . c34165_5ojt 1 . 6 . 727 . 1 1 6 NAL C3 C 4.295 -3.580 -1.728 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C3 . . . . . . . . . c34165_5ojt 1 . 6 . 728 . 1 1 6 NAL C4 C 3.817 -2.309 -2.024 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C4 . . . . . . . . . c34165_5ojt 1 . 6 . 729 . 1 1 6 NAL C4A C 4.159 -1.228 -1.218 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C4A . . . . . . . . . c34165_5ojt 1 . 6 . 730 . 1 1 6 NAL C5 C 3.682 0.057 -1.489 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C5 . . . . . . . . . c34165_5ojt 1 . 6 . 731 . 1 1 6 NAL C6 C 4.062 1.127 -0.688 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C6 . . . . . . . . . c34165_5ojt 1 . 6 . 732 . 1 1 6 NAL C7 C 4.925 0.935 0.388 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C7 . . . . . . . . . c34165_5ojt 1 . 6 . 733 . 1 1 6 NAL C8 C 5.412 -0.336 0.683 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C8 . . . . . . . . . c34165_5ojt 1 . 6 . 734 . 1 1 6 NAL C8A C 5.028 -1.434 -0.090 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C8A . . . . . . . . . c34165_5ojt 1 . 6 . 735 . 1 1 6 NAL C9 C 5.480 -5.259 -0.236 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C9 . . . . . . . . . c34165_5ojt 1 . 6 . 736 . 1 1 6 NAL H1 H 6.104 -2.905 1.064 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H1 . . . . . . . . . c34165_5ojt 1 . 6 . 737 . 1 1 6 NAL H3 H 4.003 -4.411 -2.355 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H3 . . . . . . . . . c34165_5ojt 1 . 6 . 738 . 1 1 6 NAL H4 H 3.176 -2.182 -2.887 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H4 . . . . . . . . . c34165_5ojt 1 . 6 . 739 . 1 1 6 NAL H5 H 3.021 0.240 -2.326 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H5 . . . . . . . . . c34165_5ojt 1 . 6 . 740 . 1 1 6 NAL H6 H 3.695 2.120 -0.909 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H6 . . . . . . . . . c34165_5ojt 1 . 6 . 741 . 1 1 6 NAL H7 H 5.230 1.782 0.983 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H7 . . . . . . . . . c34165_5ojt 1 . 6 . 742 . 1 1 6 NAL H8 H 6.098 -0.451 1.511 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H8 . . . . . . . . . c34165_5ojt 1 . 6 . 743 . 1 1 6 NAL H91 H 6.392 -5.236 0.393 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H91 . . . . . . . . . c34165_5ojt 1 . 6 . 744 . 1 1 6 NAL H92 H 5.863 -5.737 -1.158 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H92 . . . . . . . . . c34165_5ojt 1 . 6 . 745 . 1 1 6 NAL N N 3.034 -5.659 0.464 . . . 1.0 . . . . . . . . . . . . A . 6 NAL N . . . . . . . . . c34165_5ojt 1 . 6 . 746 . 1 1 7 HIS C C 4.377 -7.538 4.814 . . . 1.0 . . . . . . . . . . . . A . 7 HIS C . . . . . . . . . c34165_5ojt 1 . 6 . 747 . 1 1 7 HIS CA C 5.335 -6.448 4.212 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CA . . . . . . . . . c34165_5ojt 1 . 6 . 748 . 1 1 7 HIS CB C 5.510 -5.230 5.199 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CB . . . . . . . . . c34165_5ojt 1 . 6 . 749 . 1 1 7 HIS CD2 C 6.494 -2.806 4.884 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CD2 . . . . . . . . . c34165_5ojt 1 . 6 . 750 . 1 1 7 HIS CE1 C 4.929 -1.969 3.771 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CE1 . . . . . . . . . c34165_5ojt 1 . 6 . 751 . 1 1 7 HIS CG C 5.496 -3.776 4.694 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CG . . . . . . . . . c34165_5ojt 1 . 6 . 752 . 1 1 7 HIS H H 4.961 -5.030 2.561 . . . 1.0 . . . . . . . . . . . . A . 7 HIS H . . . . . . . . . c34165_5ojt 1 . 6 . 753 . 1 1 7 HIS HA H 6.326 -6.940 4.153 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HA . . . . . . . . . c34165_5ojt 1 . 6 . 754 . 1 1 7 HIS HB2 H 4.740 -5.272 5.993 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HB2 . . . . . . . . . c34165_5ojt 1 . 6 . 755 . 1 1 7 HIS HB3 H 6.444 -5.395 5.769 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HB3 . . . . . . . . . c34165_5ojt 1 . 6 . 756 . 1 1 7 HIS HD1 H 3.571 -3.659 3.676 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HD1 . . . . . . . . . c34165_5ojt 1 . 6 . 757 . 1 1 7 HIS HD2 H 7.417 -2.970 5.423 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HD2 . . . . . . . . . c34165_5ojt 1 . 6 . 758 . 1 1 7 HIS HE1 H 4.362 -1.277 3.166 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HE1 . . . . . . . . . c34165_5ojt 1 . 6 . 759 . 1 1 7 HIS N N 5.013 -6.023 2.810 . . . 1.0 . . . . . . . . . . . . A . 7 HIS N . . . . . . . . . c34165_5ojt 1 . 6 . 760 . 1 1 7 HIS ND1 N 4.446 -3.224 3.984 . . . 1.0 . . . . . . . . . . . . A . 7 HIS ND1 . . . . . . . . . c34165_5ojt 1 . 6 . 761 . 1 1 7 HIS NE2 N 6.143 -1.601 4.284 . . . 1.0 . . . . . . . . . . . . A . 7 HIS NE2 . . . . . . . . . c34165_5ojt 1 . 6 . 762 . 1 1 7 HIS O O 4.843 -8.603 5.223 . . . 1.0 . . . . . . . . . . . . A . 7 HIS O . . . . . . . . . c34165_5ojt 1 . 6 . 763 . 1 1 8 . C C 1.607 -8.699 3.426 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C . . . . . . . . . c34165_5ojt 1 . 6 . 764 . 1 1 8 . C8 C 0.853 -6.835 6.758 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C8 . . . . . . . . . c34165_5ojt 1 . 6 . 765 . 1 1 8 . C9 C 0.650 -9.291 6.864 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C9 . . . . . . . . . c34165_5ojt 1 . 6 . 766 . 1 1 8 . CA C 2.013 -8.365 4.890 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 CA . . . . . . . . . c34165_5ojt 1 . 6 . 767 . 1 1 8 . CB C 0.795 -8.105 5.883 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 CB . . . . . . . . . c34165_5ojt 1 . 6 . 768 . 1 1 8 . H8 H -0.012 -6.753 7.443 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8 . . . . . . . . . c34165_5ojt 1 . 6 . 769 . 1 1 8 . H8A H 1.770 -6.788 7.374 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8A . . . . . . . . . c34165_5ojt 1 . 6 . 770 . 1 1 8 . H8B H 0.832 -5.935 6.125 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8B . . . . . . . . . c34165_5ojt 1 . 6 . 771 . 1 1 8 . H9 H 0.545 -10.254 6.331 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9 . . . . . . . . . c34165_5ojt 1 . 6 . 772 . 1 1 8 . H9A H 1.526 -9.387 7.535 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9A . . . . . . . . . c34165_5ojt 1 . 6 . 773 . 1 1 8 . H9B H -0.243 -9.193 7.510 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9B . . . . . . . . . c34165_5ojt 1 . 6 . 774 . 1 1 8 . HA H 2.524 -9.284 5.245 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HA . . . . . . . . . c34165_5ojt 1 . 6 . 775 . 1 1 8 . HN H 2.831 -6.383 4.387 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HN . . . . . . . . . c34165_5ojt 1 . 6 . 776 . 1 1 8 . HXT H 1.480 -10.146 2.215 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HXT . . . . . . . . . c34165_5ojt 1 . 6 . 777 . 1 1 8 . N N 3.051 -7.284 4.817 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 N . . . . . . . . . c34165_5ojt 1 . 6 . 778 . 1 1 8 . O O 1.321 -7.860 2.574 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 O . . . . . . . . . c34165_5ojt 1 . 6 . 779 . 1 1 8 . OXT O 1.647 -10.033 3.154 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 OXT . . . . . . . . . c34165_5ojt 1 . 6 . 780 . 1 1 8 . SG S -0.839 -7.995 5.079 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 SG . . . . . . . . . c34165_5ojt 1 . 7 . 781 . 1 1 1 ACE C C 2.112 -1.862 7.168 . . . 1.0 . . . . . . . . . . . . A . 1 ACE C . . . . . . . . . c34165_5ojt 1 . 7 . 782 . 1 1 1 ACE CH3 C 2.644 -3.274 7.298 . . . 1.0 . . . . . . . . . . . . A . 1 ACE CH3 . . . . . . . . . c34165_5ojt 1 . 7 . 783 . 1 1 1 ACE H1 H 3.222 -3.388 8.232 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H1 . . . . . . . . . c34165_5ojt 1 . 7 . 784 . 1 1 1 ACE H2 H 1.791 -3.967 7.361 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H2 . . . . . . . . . c34165_5ojt 1 . 7 . 785 . 1 1 1 ACE H3 H 3.281 -3.604 6.462 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H3 . . . . . . . . . c34165_5ojt 1 . 7 . 786 . 1 1 1 ACE O O 1.338 -1.433 8.020 . . . 1.0 . . . . . . . . . . . . A . 1 ACE O . . . . . . . . . c34165_5ojt 1 . 7 . 787 . 1 1 2 ARG C C 0.934 0.339 4.649 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . c34165_5ojt 1 . 7 . 788 . 1 1 2 ARG CA C 1.987 0.219 5.807 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . c34165_5ojt 1 . 7 . 789 . 1 1 2 ARG CB C 3.174 1.230 5.739 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . c34165_5ojt 1 . 7 . 790 . 1 1 2 ARG CD C 5.170 2.299 4.436 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . c34165_5ojt 1 . 7 . 791 . 1 1 2 ARG CG C 3.847 1.502 4.368 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . c34165_5ojt 1 . 7 . 792 . 1 1 2 ARG CZ C 4.848 4.591 5.441 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . c34165_5ojt 1 . 7 . 793 . 1 1 2 ARG H H 3.251 -1.620 5.572 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . c34165_5ojt 1 . 7 . 794 . 1 1 2 ARG HA H 1.406 0.558 6.689 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . c34165_5ojt 1 . 7 . 795 . 1 1 2 ARG HB2 H 2.802 2.197 6.126 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . c34165_5ojt 1 . 7 . 796 . 1 1 2 ARG HB3 H 3.944 0.924 6.477 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . c34165_5ojt 1 . 7 . 797 . 1 1 2 ARG HD2 H 5.802 1.973 5.286 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . c34165_5ojt 1 . 7 . 798 . 1 1 2 ARG HD3 H 5.782 2.019 3.556 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . c34165_5ojt 1 . 7 . 799 . 1 1 2 ARG HE H 4.971 4.274 3.492 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . c34165_5ojt 1 . 7 . 800 . 1 1 2 ARG HG2 H 4.054 0.539 3.876 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . c34165_5ojt 1 . 7 . 801 . 1 1 2 ARG HG3 H 3.128 2.002 3.687 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . c34165_5ojt 1 . 7 . 802 . 1 1 2 ARG HH11 H 4.652 6.475 6.043 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . c34165_5ojt 1 . 7 . 803 . 1 1 2 ARG HH12 H 4.780 6.183 4.252 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . c34165_5ojt 1 . 7 . 804 . 1 1 2 ARG HH21 H 4.706 4.858 7.430 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . c34165_5ojt 1 . 7 . 805 . 1 1 2 ARG HH22 H 4.887 3.158 6.772 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . c34165_5ojt 1 . 7 . 806 . 1 1 2 ARG N N 2.501 -1.161 6.098 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . c34165_5ojt 1 . 7 . 807 . 1 1 2 ARG NE N 4.972 3.779 4.389 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . c34165_5ojt 1 . 7 . 808 . 1 1 2 ARG NH1 N 4.746 5.870 5.224 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . c34165_5ojt 1 . 7 . 809 . 1 1 2 ARG NH2 N 4.822 4.173 6.681 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . c34165_5ojt 1 . 7 . 810 . 1 1 2 ARG O O 0.085 1.231 4.712 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . c34165_5ojt 1 . 7 . 811 . 1 1 3 ALA C C -0.866 -1.712 2.183 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c34165_5ojt 1 . 7 . 812 . 1 1 3 ALA CA C 0.044 -0.453 2.442 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c34165_5ojt 1 . 7 . 813 . 1 1 3 ALA CB C 0.944 -0.143 1.224 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c34165_5ojt 1 . 7 . 814 . 1 1 3 ALA H H 1.734 -1.203 3.668 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c34165_5ojt 1 . 7 . 815 . 1 1 3 ALA HA H -0.662 0.395 2.549 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . c34165_5ojt 1 . 7 . 816 . 1 1 3 ALA HB1 H 1.652 -0.964 0.997 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . c34165_5ojt 1 . 7 . 817 . 1 1 3 ALA HB2 H 0.344 0.022 0.311 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . c34165_5ojt 1 . 7 . 818 . 1 1 3 ALA HB3 H 1.543 0.777 1.366 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . c34165_5ojt 1 . 7 . 819 . 1 1 3 ALA N N 0.990 -0.506 3.599 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c34165_5ojt 1 . 7 . 820 . 1 1 3 ALA O O -1.535 -1.756 1.146 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c34165_5ojt 1 . 7 . 821 . 1 1 4 . C C -1.155 -4.776 1.463 . . . 1.0 . . . . . . . . . . . . A . 4 DCY C . . . . . . . . . c34165_5ojt 1 . 7 . 822 . 1 1 4 . CA C -1.547 -4.061 2.805 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CA . . . . . . . . . c34165_5ojt 1 . 7 . 823 . 1 1 4 . CB C -1.339 -4.949 4.066 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CB . . . . . . . . . c34165_5ojt 1 . 7 . 824 . 1 1 4 . H H -0.428 -2.516 3.955 . . . 1.0 . . . . . . . . . . . . A . 4 DCY H . . . . . . . . . c34165_5ojt 1 . 7 . 825 . 1 1 4 . HA H -2.637 -3.878 2.722 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HA . . . . . . . . . c34165_5ojt 1 . 7 . 826 . 1 1 4 . HB2 H -0.415 -4.676 4.602 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB2 . . . . . . . . . c34165_5ojt 1 . 7 . 827 . 1 1 4 . HB3 H -2.160 -4.804 4.793 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB3 . . . . . . . . . c34165_5ojt 1 . 7 . 828 . 1 1 4 . N N -0.892 -2.735 3.068 . . . 1.0 . . . . . . . . . . . . A . 4 DCY N . . . . . . . . . c34165_5ojt 1 . 7 . 829 . 1 1 4 . O O -2.044 -5.170 0.705 . . . 1.0 . . . . . . . . . . . . A . 4 DCY O . . . . . . . . . c34165_5ojt 1 . 7 . 830 . 1 1 4 . SG S -1.196 -6.711 3.654 . . . 1.0 . . . . . . . . . . . . A . 4 DCY SG . . . . . . . . . c34165_5ojt 1 . 7 . 831 . 1 1 5 ARG C C 1.964 -6.204 -0.069 . . . 1.0 . . . . . . . . . . . . A . 5 ARG C . . . . . . . . . c34165_5ojt 1 . 7 . 832 . 1 1 5 ARG CA C 0.648 -5.361 -0.171 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CA . . . . . . . . . c34165_5ojt 1 . 7 . 833 . 1 1 5 ARG CB C 0.803 -4.125 -1.117 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CB . . . . . . . . . c34165_5ojt 1 . 7 . 834 . 1 1 5 ARG CD C -0.351 -2.230 -2.422 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CD . . . . . . . . . c34165_5ojt 1 . 7 . 835 . 1 1 5 ARG CG C -0.494 -3.635 -1.804 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CG . . . . . . . . . c34165_5ojt 1 . 7 . 836 . 1 1 5 ARG CZ C -1.667 -2.169 -4.564 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CZ . . . . . . . . . c34165_5ojt 1 . 7 . 837 . 1 1 5 ARG H H 0.767 -4.695 1.949 . . . 1.0 . . . . . . . . . . . . A . 5 ARG H . . . . . . . . . c34165_5ojt 1 . 7 . 838 . 1 1 5 ARG HA H -0.092 -6.051 -0.625 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HA . . . . . . . . . c34165_5ojt 1 . 7 . 839 . 1 1 5 ARG HB2 H 1.277 -3.293 -0.557 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB2 . . . . . . . . . c34165_5ojt 1 . 7 . 840 . 1 1 5 ARG HB3 H 1.525 -4.364 -1.920 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB3 . . . . . . . . . c34165_5ojt 1 . 7 . 841 . 1 1 5 ARG HD2 H -0.275 -1.492 -1.597 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD2 . . . . . . . . . c34165_5ojt 1 . 7 . 842 . 1 1 5 ARG HD3 H 0.602 -2.116 -2.975 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD3 . . . . . . . . . c34165_5ojt 1 . 7 . 843 . 1 1 5 ARG HE H -2.350 -1.432 -2.848 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HE . . . . . . . . . c34165_5ojt 1 . 7 . 844 . 1 1 5 ARG HG2 H -0.802 -4.379 -2.565 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG2 . . . . . . . . . c34165_5ojt 1 . 7 . 845 . 1 1 5 ARG HG3 H -1.333 -3.606 -1.082 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG3 . . . . . . . . . c34165_5ojt 1 . 7 . 846 . 1 1 5 ARG HH11 H -2.844 -2.033 -6.158 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH11 . . . . . . . . . c34165_5ojt 1 . 7 . 847 . 1 1 5 ARG HH12 H -3.467 -1.329 -4.600 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH12 . . . . . . . . . c34165_5ojt 1 . 7 . 848 . 1 1 5 ARG HH21 H -0.931 -2.973 -6.257 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH21 . . . . . . . . . c34165_5ojt 1 . 7 . 849 . 1 1 5 ARG HH22 H 0.063 -3.071 -4.724 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH22 . . . . . . . . . c34165_5ojt 1 . 7 . 850 . 1 1 5 ARG N N 0.149 -4.906 1.161 . . . 1.0 . . . . . . . . . . . . A . 5 ARG N . . . . . . . . . c34165_5ojt 1 . 7 . 851 . 1 1 5 ARG NE N -1.535 -1.895 -3.263 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NE . . . . . . . . . c34165_5ojt 1 . 7 . 852 . 1 1 5 ARG NH1 N -2.763 -1.807 -5.165 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH1 . . . . . . . . . c34165_5ojt 1 . 7 . 853 . 1 1 5 ARG NH2 N -0.754 -2.791 -5.268 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH2 . . . . . . . . . c34165_5ojt 1 . 7 . 854 . 1 1 5 ARG O O 1.988 -7.342 -0.541 . . . 1.0 . . . . . . . . . . . . A . 5 ARG O . . . . . . . . . c34165_5ojt 1 . 7 . 855 . 1 1 6 NAL C1 C 5.511 -2.714 0.283 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C1 . . . . . . . . . c34165_5ojt 1 . 7 . 856 . 1 1 6 NAL C2 C 5.127 -3.775 -0.540 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C2 . . . . . . . . . c34165_5ojt 1 . 7 . 857 . 1 1 6 NAL C3 C 4.331 -3.528 -1.662 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C3 . . . . . . . . . c34165_5ojt 1 . 7 . 858 . 1 1 6 NAL C4 C 3.862 -2.250 -1.940 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C4 . . . . . . . . . c34165_5ojt 1 . 7 . 859 . 1 1 6 NAL C4A C 4.207 -1.184 -1.113 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C4A . . . . . . . . . c34165_5ojt 1 . 7 . 860 . 1 1 6 NAL C5 C 3.735 0.106 -1.361 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C5 . . . . . . . . . c34165_5ojt 1 . 7 . 861 . 1 1 6 NAL C6 C 4.115 1.161 -0.539 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C6 . . . . . . . . . c34165_5ojt 1 . 7 . 862 . 1 1 6 NAL C7 C 4.974 0.946 0.535 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C7 . . . . . . . . . c34165_5ojt 1 . 7 . 863 . 1 1 6 NAL C8 C 5.455 -0.332 0.808 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C8 . . . . . . . . . c34165_5ojt 1 . 7 . 864 . 1 1 6 NAL C8A C 5.072 -1.413 0.012 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C8A . . . . . . . . . c34165_5ojt 1 . 7 . 865 . 1 1 6 NAL C9 C 5.509 -5.238 -0.197 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C9 . . . . . . . . . c34165_5ojt 1 . 7 . 866 . 1 1 6 NAL H1 H 6.145 -2.908 1.138 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H1 . . . . . . . . . c34165_5ojt 1 . 7 . 867 . 1 1 6 NAL H3 H 4.036 -4.347 -2.304 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H3 . . . . . . . . . c34165_5ojt 1 . 7 . 868 . 1 1 6 NAL H4 H 3.227 -2.103 -2.803 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H4 . . . . . . . . . c34165_5ojt 1 . 7 . 869 . 1 1 6 NAL H5 H 3.077 0.309 -2.196 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H5 . . . . . . . . . c34165_5ojt 1 . 7 . 870 . 1 1 6 NAL H6 H 3.752 2.159 -0.743 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H6 . . . . . . . . . c34165_5ojt 1 . 7 . 871 . 1 1 6 NAL H7 H 5.280 1.780 1.148 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H7 . . . . . . . . . c34165_5ojt 1 . 7 . 872 . 1 1 6 NAL H8 H 6.139 -0.463 1.637 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H8 . . . . . . . . . c34165_5ojt 1 . 7 . 873 . 1 1 6 NAL H91 H 6.407 -5.225 0.452 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H91 . . . . . . . . . c34165_5ojt 1 . 7 . 874 . 1 1 6 NAL H92 H 5.915 -5.693 -1.120 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H92 . . . . . . . . . c34165_5ojt 1 . 7 . 875 . 1 1 6 NAL N N 3.059 -5.647 0.490 . . . 1.0 . . . . . . . . . . . . A . 6 NAL N . . . . . . . . . c34165_5ojt 1 . 7 . 876 . 1 1 7 HIS C C 4.432 -7.675 4.764 . . . 1.0 . . . . . . . . . . . . A . 7 HIS C . . . . . . . . . c34165_5ojt 1 . 7 . 877 . 1 1 7 HIS CA C 5.447 -6.630 4.175 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CA . . . . . . . . . c34165_5ojt 1 . 7 . 878 . 1 1 7 HIS CB C 5.727 -5.437 5.172 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CB . . . . . . . . . c34165_5ojt 1 . 7 . 879 . 1 1 7 HIS CD2 C 6.604 -2.971 4.887 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CD2 . . . . . . . . . c34165_5ojt 1 . 7 . 880 . 1 1 7 HIS CE1 C 4.984 -2.166 3.831 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CE1 . . . . . . . . . c34165_5ojt 1 . 7 . 881 . 1 1 7 HIS CG C 5.618 -3.962 4.731 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CG . . . . . . . . . c34165_5ojt 1 . 7 . 882 . 1 1 7 HIS H H 5.126 -5.147 2.573 . . . 1.0 . . . . . . . . . . . . A . 7 HIS H . . . . . . . . . c34165_5ojt 1 . 7 . 883 . 1 1 7 HIS HA H 6.400 -7.189 4.086 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HA . . . . . . . . . c34165_5ojt 1 . 7 . 884 . 1 1 7 HIS HB2 H 5.081 -5.527 6.066 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HB2 . . . . . . . . . c34165_5ojt 1 . 7 . 885 . 1 1 7 HIS HB3 H 6.736 -5.594 5.599 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HB3 . . . . . . . . . c34165_5ojt 1 . 7 . 886 . 1 1 7 HIS HD1 H 3.687 -3.898 3.721 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HD1 . . . . . . . . . c34165_5ojt 1 . 7 . 887 . 1 1 7 HIS HD2 H 7.559 -3.124 5.369 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HD2 . . . . . . . . . c34165_5ojt 1 . 7 . 888 . 1 1 7 HIS HE1 H 4.414 -1.505 3.195 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HE1 . . . . . . . . . c34165_5ojt 1 . 7 . 889 . 1 1 7 HIS N N 5.130 -6.149 2.789 . . . 1.0 . . . . . . . . . . . . A . 7 HIS N . . . . . . . . . c34165_5ojt 1 . 7 . 890 . 1 1 7 HIS ND1 N 4.524 -3.424 4.076 . . . 1.0 . . . . . . . . . . . . A . 7 HIS ND1 . . . . . . . . . c34165_5ojt 1 . 7 . 891 . 1 1 7 HIS NE2 N 6.209 -1.774 4.300 . . . 1.0 . . . . . . . . . . . . A . 7 HIS NE2 . . . . . . . . . c34165_5ojt 1 . 7 . 892 . 1 1 7 HIS O O 4.791 -8.827 5.015 . . . 1.0 . . . . . . . . . . . . A . 7 HIS O . . . . . . . . . c34165_5ojt 1 . 7 . 893 . 1 1 8 . C C 1.546 -8.349 3.437 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C . . . . . . . . . c34165_5ojt 1 . 7 . 894 . 1 1 8 . C8 C 0.902 -6.419 6.587 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C8 . . . . . . . . . c34165_5ojt 1 . 7 . 895 . 1 1 8 . C9 C 0.785 -8.826 7.111 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C9 . . . . . . . . . c34165_5ojt 1 . 7 . 896 . 1 1 8 . CA C 1.987 -8.213 4.920 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 CA . . . . . . . . . c34165_5ojt 1 . 7 . 897 . 1 1 8 . CB C 0.825 -7.819 5.938 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 CB . . . . . . . . . c34165_5ojt 1 . 7 . 898 . 1 1 8 . H8 H 1.755 -6.335 7.288 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8 . . . . . . . . . c34165_5ojt 1 . 7 . 899 . 1 1 8 . H8A H 1.045 -5.636 5.826 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8A . . . . . . . . . c34165_5ojt 1 . 7 . 900 . 1 1 8 . H8B H -0.015 -6.167 7.151 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8B . . . . . . . . . c34165_5ojt 1 . 7 . 901 . 1 1 8 . H9 H -0.022 -8.597 7.832 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9 . . . . . . . . . c34165_5ojt 1 . 7 . 902 . 1 1 8 . H9A H 0.600 -9.858 6.758 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9A . . . . . . . . . c34165_5ojt 1 . 7 . 903 . 1 1 8 . H9B H 1.734 -8.843 7.680 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9B . . . . . . . . . c34165_5ojt 1 . 7 . 904 . 1 1 8 . HA H 2.352 -9.223 5.201 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HA . . . . . . . . . c34165_5ojt 1 . 7 . 905 . 1 1 8 . HN H 3.027 -6.295 4.656 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HN . . . . . . . . . c34165_5ojt 1 . 7 . 906 . 1 1 8 . HXT H 1.421 -9.624 2.041 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HXT . . . . . . . . . c34165_5ojt 1 . 7 . 907 . 1 1 8 . N N 3.157 -7.274 4.916 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 N . . . . . . . . . c34165_5ojt 1 . 7 . 908 . 1 1 8 . O O 1.265 -7.398 2.713 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 O . . . . . . . . . c34165_5ojt 1 . 7 . 909 . 1 1 8 . OXT O 1.578 -9.635 2.987 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 OXT . . . . . . . . . c34165_5ojt 1 . 7 . 910 . 1 1 8 . SG S -0.867 -7.896 5.251 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 SG . . . . . . . . . c34165_5ojt 1 . 8 . 911 . 1 1 1 ACE C C 1.721 -2.015 6.855 . . . 1.0 . . . . . . . . . . . . A . 1 ACE C . . . . . . . . . c34165_5ojt 1 . 8 . 912 . 1 1 1 ACE CH3 C 2.285 -3.413 7.025 . . . 1.0 . . . . . . . . . . . . A . 1 ACE CH3 . . . . . . . . . c34165_5ojt 1 . 8 . 913 . 1 1 1 ACE H1 H 2.008 -3.820 8.014 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H1 . . . . . . . . . c34165_5ojt 1 . 8 . 914 . 1 1 1 ACE H2 H 1.869 -4.091 6.260 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H2 . . . . . . . . . c34165_5ojt 1 . 8 . 915 . 1 1 1 ACE H3 H 3.387 -3.444 6.960 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H3 . . . . . . . . . c34165_5ojt 1 . 8 . 916 . 1 1 1 ACE O O 0.683 -1.692 7.428 . . . 1.0 . . . . . . . . . . . . A . 1 ACE O . . . . . . . . . c34165_5ojt 1 . 8 . 917 . 1 1 2 ARG C C 0.961 0.394 4.593 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . c34165_5ojt 1 . 8 . 918 . 1 1 2 ARG CA C 1.984 0.209 5.768 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . c34165_5ojt 1 . 8 . 919 . 1 1 2 ARG CB C 3.246 1.137 5.754 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . c34165_5ojt 1 . 8 . 920 . 1 1 2 ARG CD C 3.067 2.832 3.780 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . c34165_5ojt 1 . 8 . 921 . 1 1 2 ARG CG C 3.855 1.667 4.425 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . c34165_5ojt 1 . 8 . 922 . 1 1 2 ARG CZ C 3.619 5.016 2.681 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . c34165_5ojt 1 . 8 . 923 . 1 1 2 ARG H H 3.285 -1.610 5.716 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . c34165_5ojt 1 . 8 . 924 . 1 1 2 ARG HA H 1.412 0.553 6.654 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . c34165_5ojt 1 . 8 . 925 . 1 1 2 ARG HB2 H 3.022 2.016 6.388 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . c34165_5ojt 1 . 8 . 926 . 1 1 2 ARG HB3 H 4.065 0.654 6.327 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . c34165_5ojt 1 . 8 . 927 . 1 1 2 ARG HD2 H 2.358 2.428 3.027 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . c34165_5ojt 1 . 8 . 928 . 1 1 2 ARG HD3 H 2.433 3.329 4.544 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . c34165_5ojt 1 . 8 . 929 . 1 1 2 ARG HE H 4.999 3.686 3.182 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . c34165_5ojt 1 . 8 . 930 . 1 1 2 ARG HG2 H 4.893 1.980 4.657 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . c34165_5ojt 1 . 8 . 931 . 1 1 2 ARG HG3 H 3.981 0.852 3.691 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . c34165_5ojt 1 . 8 . 932 . 1 1 2 ARG HH11 H 4.248 6.761 1.964 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . c34165_5ojt 1 . 8 . 933 . 1 1 2 ARG HH12 H 5.518 5.543 2.421 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . c34165_5ojt 1 . 8 . 934 . 1 1 2 ARG HH21 H 2.173 6.333 2.203 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . c34165_5ojt 1 . 8 . 935 . 1 1 2 ARG HH22 H 1.689 4.702 2.877 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . c34165_5ojt 1 . 8 . 936 . 1 1 2 ARG N N 2.401 -1.205 6.041 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . c34165_5ojt 1 . 8 . 937 . 1 1 2 ARG NE N 3.985 3.826 3.156 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . c34165_5ojt 1 . 8 . 938 . 1 1 2 ARG NH1 N 4.549 5.846 2.307 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . c34165_5ojt 1 . 8 . 939 . 1 1 2 ARG NH2 N 2.370 5.400 2.570 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . c34165_5ojt 1 . 8 . 940 . 1 1 2 ARG O O 0.070 1.239 4.696 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . c34165_5ojt 1 . 8 . 941 . 1 1 3 ALA C C -0.806 -1.586 2.188 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c34165_5ojt 1 . 8 . 942 . 1 1 3 ALA CA C 0.132 -0.336 2.349 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c34165_5ojt 1 . 8 . 943 . 1 1 3 ALA CB C 0.995 -0.118 1.090 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c34165_5ojt 1 . 8 . 944 . 1 1 3 ALA H H 1.866 -1.031 3.541 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c34165_5ojt 1 . 8 . 945 . 1 1 3 ALA HA H -0.549 0.535 2.433 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . c34165_5ojt 1 . 8 . 946 . 1 1 3 ALA HB1 H 1.667 -0.974 0.881 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . c34165_5ojt 1 . 8 . 947 . 1 1 3 ALA HB2 H 0.368 0.025 0.190 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . c34165_5ojt 1 . 8 . 948 . 1 1 3 ALA HB3 H 1.629 0.785 1.166 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . c34165_5ojt 1 . 8 . 949 . 1 1 3 ALA N N 1.103 -0.353 3.482 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c34165_5ojt 1 . 8 . 950 . 1 1 3 ALA O O -1.595 -1.612 1.238 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c34165_5ojt 1 . 8 . 951 . 1 1 4 . C C -1.190 -4.710 1.557 . . . 1.0 . . . . . . . . . . . . A . 4 DCY C . . . . . . . . . c34165_5ojt 1 . 8 . 952 . 1 1 4 . CA C -1.511 -3.889 2.863 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CA . . . . . . . . . c34165_5ojt 1 . 8 . 953 . 1 1 4 . CB C -1.400 -4.721 4.164 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CB . . . . . . . . . c34165_5ojt 1 . 8 . 954 . 1 1 4 . H H -0.188 -2.431 3.893 . . . 1.0 . . . . . . . . . . . . A . 4 DCY H . . . . . . . . . c34165_5ojt 1 . 8 . 955 . 1 1 4 . HA H -2.577 -3.597 2.778 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HA . . . . . . . . . c34165_5ojt 1 . 8 . 956 . 1 1 4 . HB2 H -1.427 -4.102 5.082 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB2 . . . . . . . . . c34165_5ojt 1 . 8 . 957 . 1 1 4 . HB3 H -2.274 -5.394 4.241 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB3 . . . . . . . . . c34165_5ojt 1 . 8 . 958 . 1 1 4 . N N -0.731 -2.627 3.045 . . . 1.0 . . . . . . . . . . . . A . 4 DCY N . . . . . . . . . c34165_5ojt 1 . 8 . 959 . 1 1 4 . O O -2.117 -5.135 0.864 . . . 1.0 . . . . . . . . . . . . A . 4 DCY O . . . . . . . . . c34165_5ojt 1 . 8 . 960 . 1 1 4 . SG S 0.074 -5.760 4.154 . . . 1.0 . . . . . . . . . . . . A . 4 DCY SG . . . . . . . . . c34165_5ojt 1 . 8 . 961 . 1 1 5 ARG C C 1.897 -6.247 0.034 . . . 1.0 . . . . . . . . . . . . A . 5 ARG C . . . . . . . . . c34165_5ojt 1 . 8 . 962 . 1 1 5 ARG CA C 0.566 -5.429 -0.100 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CA . . . . . . . . . c34165_5ojt 1 . 8 . 963 . 1 1 5 ARG CB C 0.705 -4.274 -1.146 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CB . . . . . . . . . c34165_5ojt 1 . 8 . 964 . 1 1 5 ARG CD C -0.712 -2.306 -2.047 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CD . . . . . . . . . c34165_5ojt 1 . 8 . 965 . 1 1 5 ARG CG C -0.599 -3.833 -1.859 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CG . . . . . . . . . c34165_5ojt 1 . 8 . 966 . 1 1 5 ARG CZ C -3.191 -1.875 -2.174 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CZ . . . . . . . . . c34165_5ojt 1 . 8 . 967 . 1 1 5 ARG H H 0.745 -4.483 1.905 . . . 1.0 . . . . . . . . . . . . A . 5 ARG H . . . . . . . . . c34165_5ojt 1 . 8 . 968 . 1 1 5 ARG HA H -0.182 -6.158 -0.477 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HA . . . . . . . . . c34165_5ojt 1 . 8 . 969 . 1 1 5 ARG HB2 H 1.207 -3.410 -0.665 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB2 . . . . . . . . . c34165_5ojt 1 . 8 . 970 . 1 1 5 ARG HB3 H 1.416 -4.573 -1.942 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB3 . . . . . . . . . c34165_5ojt 1 . 8 . 971 . 1 1 5 ARG HD2 H -0.607 -1.779 -1.078 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD2 . . . . . . . . . c34165_5ojt 1 . 8 . 972 . 1 1 5 ARG HD3 H 0.150 -1.945 -2.647 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD3 . . . . . . . . . c34165_5ojt 1 . 8 . 973 . 1 1 5 ARG HE H -1.980 -1.700 -3.736 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HE . . . . . . . . . c34165_5ojt 1 . 8 . 974 . 1 1 5 ARG HG2 H -0.673 -4.344 -2.839 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG2 . . . . . . . . . c34165_5ojt 1 . 8 . 975 . 1 1 5 ARG HG3 H -1.482 -4.196 -1.303 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG3 . . . . . . . . . c34165_5ojt 1 . 8 . 976 . 1 1 5 ARG HH11 H -5.124 -1.547 -2.482 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH11 . . . . . . . . . c34165_5ojt 1 . 8 . 977 . 1 1 5 ARG HH12 H -4.012 -1.375 -3.913 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH12 . . . . . . . . . c34165_5ojt 1 . 8 . 978 . 1 1 5 ARG HH21 H -4.385 -2.075 -0.569 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH21 . . . . . . . . . c34165_5ojt 1 . 8 . 979 . 1 1 5 ARG HH22 H -2.586 -2.258 -0.323 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH22 . . . . . . . . . c34165_5ojt 1 . 8 . 980 . 1 1 5 ARG N N 0.103 -4.869 1.207 . . . 1.0 . . . . . . . . . . . . A . 5 ARG N . . . . . . . . . c34165_5ojt 1 . 8 . 981 . 1 1 5 ARG NE N -1.978 -1.920 -2.735 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NE . . . . . . . . . c34165_5ojt 1 . 8 . 982 . 1 1 5 ARG NH1 N -4.206 -1.573 -2.929 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH1 . . . . . . . . . c34165_5ojt 1 . 8 . 983 . 1 1 5 ARG NH2 N -3.423 -2.116 -0.907 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH2 . . . . . . . . . c34165_5ojt 1 . 8 . 984 . 1 1 5 ARG O O 1.939 -7.408 -0.375 . . . 1.0 . . . . . . . . . . . . A . 5 ARG O . . . . . . . . . c34165_5ojt 1 . 8 . 985 . 1 1 6 NAL C1 C 5.443 -2.676 0.308 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C1 . . . . . . . . . c34165_5ojt 1 . 8 . 986 . 1 1 6 NAL C2 C 5.041 -3.737 -0.507 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C2 . . . . . . . . . c34165_5ojt 1 . 8 . 987 . 1 1 6 NAL C3 C 4.232 -3.488 -1.621 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C3 . . . . . . . . . c34165_5ojt 1 . 8 . 988 . 1 1 6 NAL C4 C 3.780 -2.204 -1.902 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C4 . . . . . . . . . c34165_5ojt 1 . 8 . 989 . 1 1 6 NAL C4A C 4.155 -1.136 -1.091 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C4A . . . . . . . . . c34165_5ojt 1 . 8 . 990 . 1 1 6 NAL C5 C 3.710 0.163 -1.352 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C5 . . . . . . . . . c34165_5ojt 1 . 8 . 991 . 1 1 6 NAL C6 C 4.114 1.217 -0.540 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C6 . . . . . . . . . c34165_5ojt 1 . 8 . 992 . 1 1 6 NAL C7 C 4.969 0.993 0.535 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C7 . . . . . . . . . c34165_5ojt 1 . 8 . 993 . 1 1 6 NAL C8 C 5.429 -0.290 0.815 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C8 . . . . . . . . . c34165_5ojt 1 . 8 . 994 . 1 1 6 NAL C8A C 5.023 -1.371 0.031 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C8A . . . . . . . . . c34165_5ojt 1 . 8 . 995 . 1 1 6 NAL C9 C 5.433 -5.199 -0.178 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C9 . . . . . . . . . c34165_5ojt 1 . 8 . 996 . 1 1 6 NAL H1 H 6.084 -2.874 1.158 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H1 . . . . . . . . . c34165_5ojt 1 . 8 . 997 . 1 1 6 NAL H3 H 3.923 -4.304 -2.256 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H3 . . . . . . . . . c34165_5ojt 1 . 8 . 998 . 1 1 6 NAL H4 H 3.138 -2.055 -2.760 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H4 . . . . . . . . . c34165_5ojt 1 . 8 . 999 . 1 1 6 NAL H5 H 3.054 0.368 -2.188 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H5 . . . . . . . . . c34165_5ojt 1 . 8 . 1000 . 1 1 6 NAL H6 H 3.768 2.218 -0.751 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H6 . . . . . . . . . c34165_5ojt 1 . 8 . 1001 . 1 1 6 NAL H7 H 5.289 1.824 1.146 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H7 . . . . . . . . . c34165_5ojt 1 . 8 . 1002 . 1 1 6 NAL H8 H 6.113 -0.428 1.643 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H8 . . . . . . . . . c34165_5ojt 1 . 8 . 1003 . 1 1 6 NAL H91 H 6.353 -5.189 0.438 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H91 . . . . . . . . . c34165_5ojt 1 . 8 . 1004 . 1 1 6 NAL H92 H 5.805 -5.654 -1.117 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H92 . . . . . . . . . c34165_5ojt 1 . 8 . 1005 . 1 1 6 NAL N N 2.993 -5.633 0.533 . . . 1.0 . . . . . . . . . . . . A . 6 NAL N . . . . . . . . . c34165_5ojt 1 . 8 . 1006 . 1 1 7 HIS C C 4.402 -7.598 4.829 . . . 1.0 . . . . . . . . . . . . A . 7 HIS C . . . . . . . . . c34165_5ojt 1 . 8 . 1007 . 1 1 7 HIS CA C 5.314 -6.458 4.254 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CA . . . . . . . . . c34165_5ojt 1 . 8 . 1008 . 1 1 7 HIS CB C 5.402 -5.264 5.276 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CB . . . . . . . . . c34165_5ojt 1 . 8 . 1009 . 1 1 7 HIS CD2 C 6.417 -2.849 4.977 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CD2 . . . . . . . . . c34165_5ojt 1 . 8 . 1010 . 1 1 7 HIS CE1 C 4.868 -2.003 3.848 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CE1 . . . . . . . . . c34165_5ojt 1 . 8 . 1011 . 1 1 7 HIS CG C 5.403 -3.803 4.795 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CG . . . . . . . . . c34165_5ojt 1 . 8 . 1012 . 1 1 7 HIS H H 4.952 -5.017 2.619 . . . 1.0 . . . . . . . . . . . . A . 7 HIS H . . . . . . . . . c34165_5ojt 1 . 8 . 1013 . 1 1 7 HIS HA H 6.329 -6.901 4.203 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HA . . . . . . . . . c34165_5ojt 1 . 8 . 1014 . 1 1 7 HIS HB2 H 4.575 -5.328 6.009 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HB2 . . . . . . . . . c34165_5ojt 1 . 8 . 1015 . 1 1 7 HIS HB3 H 6.294 -5.428 5.909 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HB3 . . . . . . . . . c34165_5ojt 1 . 8 . 1016 . 1 1 7 HIS HD1 H 3.498 -3.688 3.749 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HD1 . . . . . . . . . c34165_5ojt 1 . 8 . 1017 . 1 1 7 HIS HD2 H 7.339 -3.025 5.512 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HD2 . . . . . . . . . c34165_5ojt 1 . 8 . 1018 . 1 1 7 HIS HE1 H 4.326 -1.315 3.218 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HE1 . . . . . . . . . c34165_5ojt 1 . 8 . 1019 . 1 1 7 HIS N N 5.001 -6.013 2.854 . . . 1.0 . . . . . . . . . . . . A . 7 HIS N . . . . . . . . . c34165_5ojt 1 . 8 . 1020 . 1 1 7 HIS ND1 N 4.356 -3.242 4.088 . . . 1.0 . . . . . . . . . . . . A . 7 HIS ND1 . . . . . . . . . c34165_5ojt 1 . 8 . 1021 . 1 1 7 HIS NE2 N 6.086 -1.648 4.360 . . . 1.0 . . . . . . . . . . . . A . 7 HIS NE2 . . . . . . . . . c34165_5ojt 1 . 8 . 1022 . 1 1 7 HIS O O 4.919 -8.583 5.359 . . . 1.0 . . . . . . . . . . . . A . 7 HIS O . . . . . . . . . c34165_5ojt 1 . 8 . 1023 . 1 1 8 . C C 1.811 -9.033 3.317 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C . . . . . . . . . c34165_5ojt 1 . 8 . 1024 . 1 1 8 . C8 C 1.058 -7.534 6.955 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C8 . . . . . . . . . c34165_5ojt 1 . 8 . 1025 . 1 1 8 . C9 C 0.264 -9.747 6.150 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C9 . . . . . . . . . c34165_5ojt 1 . 8 . 1026 . 1 1 8 . CA C 2.134 -8.633 4.792 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 CA . . . . . . . . . c34165_5ojt 1 . 8 . 1027 . 1 1 8 . CB C 0.853 -8.395 5.686 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 CB . . . . . . . . . c34165_5ojt 1 . 8 . 1028 . 1 1 8 . H8 H 1.358 -6.502 6.698 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8 . . . . . . . . . c34165_5ojt 1 . 8 . 1029 . 1 1 8 . H8A H 0.135 -7.449 7.558 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8A . . . . . . . . . c34165_5ojt 1 . 8 . 1030 . 1 1 8 . H8B H 1.847 -7.945 7.611 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8B . . . . . . . . . c34165_5ojt 1 . 8 . 1031 . 1 1 8 . H9 H -0.690 -9.617 6.693 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9 . . . . . . . . . c34165_5ojt 1 . 8 . 1032 . 1 1 8 . H9A H 0.051 -10.421 5.298 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9A . . . . . . . . . c34165_5ojt 1 . 8 . 1033 . 1 1 8 . H9B H 0.951 -10.289 6.828 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9B . . . . . . . . . c34165_5ojt 1 . 8 . 1034 . 1 1 8 . HA H 2.675 -9.490 5.242 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HA . . . . . . . . . c34165_5ojt 1 . 8 . 1035 . 1 1 8 . HN H 2.809 -6.637 4.155 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HN . . . . . . . . . c34165_5ojt 1 . 8 . 1036 . 1 1 8 . HXT H 2.237 -10.324 2.006 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HXT . . . . . . . . . c34165_5ojt 1 . 8 . 1037 . 1 1 8 . N N 3.066 -7.468 4.694 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 N . . . . . . . . . c34165_5ojt 1 . 8 . 1038 . 1 1 8 . O O 1.146 -8.348 2.540 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 O . . . . . . . . . c34165_5ojt 1 . 8 . 1039 . 1 1 8 . OXT O 2.393 -10.207 2.945 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 OXT . . . . . . . . . c34165_5ojt 1 . 8 . 1040 . 1 1 8 . SG S -0.445 -7.613 4.696 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 SG . . . . . . . . . c34165_5ojt 1 . 9 . 1041 . 1 1 1 ACE C C 1.928 -1.892 7.133 . . . 1.0 . . . . . . . . . . . . A . 1 ACE C . . . . . . . . . c34165_5ojt 1 . 9 . 1042 . 1 1 1 ACE CH3 C 2.466 -3.295 7.320 . . . 1.0 . . . . . . . . . . . . A . 1 ACE CH3 . . . . . . . . . c34165_5ojt 1 . 9 . 1043 . 1 1 1 ACE H1 H 1.624 -4.000 7.262 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H1 . . . . . . . . . c34165_5ojt 1 . 9 . 1044 . 1 1 1 ACE H2 H 3.216 -3.603 6.572 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H2 . . . . . . . . . c34165_5ojt 1 . 9 . 1045 . 1 1 1 ACE H3 H 2.917 -3.410 8.320 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H3 . . . . . . . . . c34165_5ojt 1 . 9 . 1046 . 1 1 1 ACE O O 1.039 -1.477 7.872 . . . 1.0 . . . . . . . . . . . . A . 1 ACE O . . . . . . . . . c34165_5ojt 1 . 9 . 1047 . 1 1 2 ARG C C 0.985 0.369 4.648 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . c34165_5ojt 1 . 9 . 1048 . 1 1 2 ARG CA C 2.027 0.218 5.819 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . c34165_5ojt 1 . 9 . 1049 . 1 1 2 ARG CB C 3.306 1.120 5.744 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . c34165_5ojt 1 . 9 . 1050 . 1 1 2 ARG CD C 3.205 2.963 3.917 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . c34165_5ojt 1 . 9 . 1051 . 1 1 2 ARG CG C 3.816 1.610 4.359 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . c34165_5ojt 1 . 9 . 1052 . 1 1 2 ARG CZ C 2.166 3.939 1.856 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . c34165_5ojt 1 . 9 . 1053 . 1 1 2 ARG H H 3.278 -1.632 5.720 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . c34165_5ojt 1 . 9 . 1054 . 1 1 2 ARG HA H 1.468 0.609 6.694 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . c34165_5ojt 1 . 9 . 1055 . 1 1 2 ARG HB2 H 3.141 2.002 6.394 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . c34165_5ojt 1 . 9 . 1056 . 1 1 2 ARG HB3 H 4.155 0.628 6.264 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . c34165_5ojt 1 . 9 . 1057 . 1 1 2 ARG HD2 H 2.394 3.274 4.609 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . c34165_5ojt 1 . 9 . 1058 . 1 1 2 ARG HD3 H 3.983 3.748 4.005 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . c34165_5ojt 1 . 9 . 1059 . 1 1 2 ARG HE H 2.539 2.000 2.063 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . c34165_5ojt 1 . 9 . 1060 . 1 1 2 ARG HG2 H 4.917 1.728 4.408 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . c34165_5ojt 1 . 9 . 1061 . 1 1 2 ARG HG3 H 3.680 0.812 3.606 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . c34165_5ojt 1 . 9 . 1062 . 1 1 2 ARG HH11 H 1.257 4.530 0.193 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . c34165_5ojt 1 . 9 . 1063 . 1 1 2 ARG HH12 H 1.623 2.754 0.360 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . c34165_5ojt 1 . 9 . 1064 . 1 1 2 ARG HH21 H 1.788 5.912 1.721 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . c34165_5ojt 1 . 9 . 1065 . 1 1 2 ARG HH22 H 2.612 5.275 3.224 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . c34165_5ojt 1 . 9 . 1066 . 1 1 2 ARG N N 2.454 -1.185 6.133 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . c34165_5ojt 1 . 9 . 1067 . 1 1 2 ARG NE N 2.661 2.901 2.533 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . c34165_5ojt 1 . 9 . 1068 . 1 1 2 ARG NH1 N 1.634 3.719 0.689 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . c34165_5ojt 1 . 9 . 1069 . 1 1 2 ARG NH2 N 2.186 5.171 2.301 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . c34165_5ojt 1 . 9 . 1070 . 1 1 2 ARG O O 0.206 1.323 4.661 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . c34165_5ojt 1 . 9 . 1071 . 1 1 3 ALA C C -0.904 -1.686 2.243 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c34165_5ojt 1 . 9 . 1072 . 1 1 3 ALA CA C 0.058 -0.460 2.464 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c34165_5ojt 1 . 9 . 1073 . 1 1 3 ALA CB C 0.935 -0.191 1.208 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c34165_5ojt 1 . 9 . 1074 . 1 1 3 ALA H H 1.662 -1.282 3.767 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c34165_5ojt 1 . 9 . 1075 . 1 1 3 ALA HA H -0.627 0.404 2.574 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . c34165_5ojt 1 . 9 . 1076 . 1 1 3 ALA HB1 H 0.955 -1.047 0.508 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . c34165_5ojt 1 . 9 . 1077 . 1 1 3 ALA HB2 H 0.538 0.663 0.633 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . c34165_5ojt 1 . 9 . 1078 . 1 1 3 ALA HB3 H 1.998 0.033 1.419 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . c34165_5ojt 1 . 9 . 1079 . 1 1 3 ALA N N 0.993 -0.520 3.632 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c34165_5ojt 1 . 9 . 1080 . 1 1 3 ALA O O -1.653 -1.683 1.262 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c34165_5ojt 1 . 9 . 1081 . 1 1 4 . C C -1.162 -4.718 1.404 . . . 1.0 . . . . . . . . . . . . A . 4 DCY C . . . . . . . . . c34165_5ojt 1 . 9 . 1082 . 1 1 4 . CA C -1.535 -4.062 2.782 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CA . . . . . . . . . c34165_5ojt 1 . 9 . 1083 . 1 1 4 . CB C -1.323 -4.984 4.018 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CB . . . . . . . . . c34165_5ojt 1 . 9 . 1084 . 1 1 4 . H H -0.360 -2.575 3.945 . . . 1.0 . . . . . . . . . . . . A . 4 DCY H . . . . . . . . . c34165_5ojt 1 . 9 . 1085 . 1 1 4 . HA H -2.626 -3.873 2.722 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HA . . . . . . . . . c34165_5ojt 1 . 9 . 1086 . 1 1 4 . HB2 H -0.424 -4.698 4.591 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB2 . . . . . . . . . c34165_5ojt 1 . 9 . 1087 . 1 1 4 . HB3 H -2.166 -4.888 4.728 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB3 . . . . . . . . . c34165_5ojt 1 . 9 . 1088 . 1 1 4 . N N -0.871 -2.750 3.074 . . . 1.0 . . . . . . . . . . . . A . 4 DCY N . . . . . . . . . c34165_5ojt 1 . 9 . 1089 . 1 1 4 . O O -2.066 -5.004 0.617 . . . 1.0 . . . . . . . . . . . . A . 4 DCY O . . . . . . . . . c34165_5ojt 1 . 9 . 1090 . 1 1 4 . SG S -1.117 -6.726 3.566 . . . 1.0 . . . . . . . . . . . . A . 4 DCY SG . . . . . . . . . c34165_5ojt 1 . 9 . 1091 . 1 1 5 ARG C C 1.960 -6.230 -0.086 . . . 1.0 . . . . . . . . . . . . A . 5 ARG C . . . . . . . . . c34165_5ojt 1 . 9 . 1092 . 1 1 5 ARG CA C 0.629 -5.412 -0.216 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CA . . . . . . . . . c34165_5ojt 1 . 9 . 1093 . 1 1 5 ARG CB C 0.769 -4.237 -1.241 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CB . . . . . . . . . c34165_5ojt 1 . 9 . 1094 . 1 1 5 ARG CD C -0.753 -2.315 -2.088 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CD . . . . . . . . . c34165_5ojt 1 . 9 . 1095 . 1 1 5 ARG CG C -0.515 -3.838 -2.016 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CG . . . . . . . . . c34165_5ojt 1 . 9 . 1096 . 1 1 5 ARG CZ C -3.254 -2.036 -2.171 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CZ . . . . . . . . . c34165_5ojt 1 . 9 . 1097 . 1 1 5 ARG H H 0.754 -4.793 1.915 . . . 1.0 . . . . . . . . . . . . A . 5 ARG H . . . . . . . . . c34165_5ojt 1 . 9 . 1098 . 1 1 5 ARG HA H -0.106 -6.138 -0.619 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HA . . . . . . . . . c34165_5ojt 1 . 9 . 1099 . 1 1 5 ARG HB2 H 1.220 -3.363 -0.731 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB2 . . . . . . . . . c34165_5ojt 1 . 9 . 1100 . 1 1 5 ARG HB3 H 1.524 -4.502 -2.008 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB3 . . . . . . . . . c34165_5ojt 1 . 9 . 1101 . 1 1 5 ARG HD2 H -0.692 -1.854 -1.082 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD2 . . . . . . . . . c34165_5ojt 1 . 9 . 1102 . 1 1 5 ARG HD3 H 0.076 -1.843 -2.654 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD3 . . . . . . . . . c34165_5ojt 1 . 9 . 1103 . 1 1 5 ARG HE H -2.078 -1.732 -3.741 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HE . . . . . . . . . c34165_5ojt 1 . 9 . 1104 . 1 1 5 ARG HG2 H -0.474 -4.260 -3.040 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG2 . . . . . . . . . c34165_5ojt 1 . 9 . 1105 . 1 1 5 ARG HG3 H -1.401 -4.327 -1.574 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG3 . . . . . . . . . c34165_5ojt 1 . 9 . 1106 . 1 1 5 ARG HH11 H -5.206 -1.797 -2.433 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH11 . . . . . . . . . c34165_5ojt 1 . 9 . 1107 . 1 1 5 ARG HH12 H -4.133 -1.500 -3.873 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH12 . . . . . . . . . c34165_5ojt 1 . 9 . 1108 . 1 1 5 ARG HH21 H -4.408 -2.377 -0.560 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH21 . . . . . . . . . c34165_5ojt 1 . 9 . 1109 . 1 1 5 ARG HH22 H -2.598 -2.506 -0.361 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH22 . . . . . . . . . c34165_5ojt 1 . 9 . 1110 . 1 1 5 ARG N N 0.140 -4.904 1.105 . . . 1.0 . . . . . . . . . . . . A . 5 ARG N . . . . . . . . . c34165_5ojt 1 . 9 . 1111 . 1 1 5 ARG NE N -2.049 -1.989 -2.751 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NE . . . . . . . . . c34165_5ojt 1 . 9 . 1112 . 1 1 5 ARG NH1 N -4.296 -1.752 -2.897 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH1 . . . . . . . . . c34165_5ojt 1 . 9 . 1113 . 1 1 5 ARG NH2 N -3.452 -2.351 -0.914 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH2 . . . . . . . . . c34165_5ojt 1 . 9 . 1114 . 1 1 5 ARG O O 2.014 -7.370 -0.551 . . . 1.0 . . . . . . . . . . . . A . 5 ARG O . . . . . . . . . c34165_5ojt 1 . 9 . 1115 . 1 1 6 NAL C1 C 5.450 -2.663 0.317 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C1 . . . . . . . . . c34165_5ojt 1 . 9 . 1116 . 1 1 6 NAL C2 C 5.078 -3.726 -0.510 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C2 . . . . . . . . . c34165_5ojt 1 . 9 . 1117 . 1 1 6 NAL C3 C 4.288 -3.483 -1.637 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C3 . . . . . . . . . c34165_5ojt 1 . 9 . 1118 . 1 1 6 NAL C4 C 3.821 -2.206 -1.922 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C4 . . . . . . . . . c34165_5ojt 1 . 9 . 1119 . 1 1 6 NAL C4A C 4.167 -1.136 -1.100 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C4A . . . . . . . . . c34165_5ojt 1 . 9 . 1120 . 1 1 6 NAL C5 C 3.726 0.160 -1.377 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C5 . . . . . . . . . c34165_5ojt 1 . 9 . 1121 . 1 1 6 NAL C6 C 4.126 1.221 -0.571 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C6 . . . . . . . . . c34165_5ojt 1 . 9 . 1122 . 1 1 6 NAL C7 C 4.959 1.005 0.520 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C7 . . . . . . . . . c34165_5ojt 1 . 9 . 1123 . 1 1 6 NAL C8 C 5.406 -0.277 0.824 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C8 . . . . . . . . . c34165_5ojt 1 . 9 . 1124 . 1 1 6 NAL C8A C 5.017 -1.363 0.037 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C8A . . . . . . . . . c34165_5ojt 1 . 9 . 1125 . 1 1 6 NAL C9 C 5.483 -5.185 -0.178 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C9 . . . . . . . . . c34165_5ojt 1 . 9 . 1126 . 1 1 6 NAL H1 H 6.080 -2.855 1.176 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H1 . . . . . . . . . c34165_5ojt 1 . 9 . 1127 . 1 1 6 NAL H3 H 4.003 -4.303 -2.282 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H3 . . . . . . . . . c34165_5ojt 1 . 9 . 1128 . 1 1 6 NAL H4 H 3.195 -2.064 -2.792 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H4 . . . . . . . . . c34165_5ojt 1 . 9 . 1129 . 1 1 6 NAL H5 H 3.093 0.360 -2.232 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H5 . . . . . . . . . c34165_5ojt 1 . 9 . 1130 . 1 1 6 NAL H6 H 3.812 2.227 -0.817 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H6 . . . . . . . . . c34165_5ojt 1 . 9 . 1131 . 1 1 6 NAL H7 H 5.285 1.842 1.122 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H7 . . . . . . . . . c34165_5ojt 1 . 9 . 1132 . 1 1 6 NAL H8 H 6.077 -0.409 1.663 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H8 . . . . . . . . . c34165_5ojt 1 . 9 . 1133 . 1 1 6 NAL H91 H 6.382 -5.165 0.468 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H91 . . . . . . . . . c34165_5ojt 1 . 9 . 1134 . 1 1 6 NAL H92 H 5.894 -5.628 -1.105 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H92 . . . . . . . . . c34165_5ojt 1 . 9 . 1135 . 1 1 6 NAL N N 3.036 -5.645 0.481 . . . 1.0 . . . . . . . . . . . . A . 6 NAL N . . . . . . . . . c34165_5ojt 1 . 9 . 1136 . 1 1 7 HIS C C 4.411 -7.622 4.782 . . . 1.0 . . . . . . . . . . . . A . 7 HIS C . . . . . . . . . c34165_5ojt 1 . 9 . 1137 . 1 1 7 HIS CA C 5.406 -6.556 4.196 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CA . . . . . . . . . c34165_5ojt 1 . 9 . 1138 . 1 1 7 HIS CB C 5.652 -5.358 5.196 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CB . . . . . . . . . c34165_5ojt 1 . 9 . 1139 . 1 1 7 HIS CD2 C 6.517 -2.892 4.904 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CD2 . . . . . . . . . c34165_5ojt 1 . 9 . 1140 . 1 1 7 HIS CE1 C 4.885 -2.084 3.868 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CE1 . . . . . . . . . c34165_5ojt 1 . 9 . 1141 . 1 1 7 HIS CG C 5.536 -3.886 4.750 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CG . . . . . . . . . c34165_5ojt 1 . 9 . 1142 . 1 1 7 HIS H H 5.077 -5.084 2.584 . . . 1.0 . . . . . . . . . . . . A . 7 HIS H . . . . . . . . . c34165_5ojt 1 . 9 . 1143 . 1 1 7 HIS HA H 6.373 -7.094 4.117 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HA . . . . . . . . . c34165_5ojt 1 . 9 . 1144 . 1 1 7 HIS HB2 H 4.990 -5.456 6.077 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HB2 . . . . . . . . . c34165_5ojt 1 . 9 . 1145 . 1 1 7 HIS HB3 H 6.654 -5.505 5.643 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HB3 . . . . . . . . . c34165_5ojt 1 . 9 . 1146 . 1 1 7 HIS HD1 H 3.597 -3.829 3.755 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HD1 . . . . . . . . . c34165_5ojt 1 . 9 . 1147 . 1 1 7 HIS HD2 H 7.474 -3.041 5.383 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HD2 . . . . . . . . . c34165_5ojt 1 . 9 . 1148 . 1 1 7 HIS HE1 H 4.296 -1.402 3.273 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HE1 . . . . . . . . . c34165_5ojt 1 . 9 . 1149 . 1 1 7 HIS N N 5.090 -6.084 2.807 . . . 1.0 . . . . . . . . . . . . A . 7 HIS N . . . . . . . . . c34165_5ojt 1 . 9 . 1150 . 1 1 7 HIS ND1 N 4.434 -3.350 4.103 . . . 1.0 . . . . . . . . . . . . A . 7 HIS ND1 . . . . . . . . . c34165_5ojt 1 . 9 . 1151 . 1 1 7 HIS NE2 N 6.111 -1.693 4.330 . . . 1.0 . . . . . . . . . . . . A . 7 HIS NE2 . . . . . . . . . c34165_5ojt 1 . 9 . 1152 . 1 1 7 HIS O O 4.809 -8.747 5.089 . . . 1.0 . . . . . . . . . . . . A . 7 HIS O . . . . . . . . . c34165_5ojt 1 . 9 . 1153 . 1 1 8 . C C 1.558 -8.502 3.448 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C . . . . . . . . . c34165_5ojt 1 . 9 . 1154 . 1 1 8 . C8 C 0.855 -6.482 6.573 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C8 . . . . . . . . . c34165_5ojt 1 . 9 . 1155 . 1 1 8 . C9 C 0.718 -8.888 7.072 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C9 . . . . . . . . . c34165_5ojt 1 . 9 . 1156 . 1 1 8 . CA C 1.989 -8.257 4.921 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 CA . . . . . . . . . c34165_5ojt 1 . 9 . 1157 . 1 1 8 . CB C 0.798 -7.875 5.907 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 CB . . . . . . . . . c34165_5ojt 1 . 9 . 1158 . 1 1 8 . H8 H -0.074 -6.240 7.124 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8 . . . . . . . . . c34165_5ojt 1 . 9 . 1159 . 1 1 8 . H8A H 1.696 -6.397 7.287 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8A . . . . . . . . . c34165_5ojt 1 . 9 . 1160 . 1 1 8 . H8B H 1.003 -5.693 5.819 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8B . . . . . . . . . c34165_5ojt 1 . 9 . 1161 . 1 1 8 . H9 H 0.580 -9.923 6.708 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9 . . . . . . . . . c34165_5ojt 1 . 9 . 1162 . 1 1 8 . H9A H 1.635 -8.883 7.693 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9A . . . . . . . . . c34165_5ojt 1 . 9 . 1163 . 1 1 8 . H9B H -0.132 -8.681 7.750 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9B . . . . . . . . . c34165_5ojt 1 . 9 . 1164 . 1 1 8 . HA H 2.401 -9.230 5.259 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HA . . . . . . . . . c34165_5ojt 1 . 9 . 1165 . 1 1 8 . HN H 2.952 -6.312 4.556 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HN . . . . . . . . . c34165_5ojt 1 . 9 . 1166 . 1 1 8 . HXT H 1.389 -9.886 2.165 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HXT . . . . . . . . . c34165_5ojt 1 . 9 . 1167 . 1 1 8 . N N 3.116 -7.270 4.876 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 N . . . . . . . . . c34165_5ojt 1 . 9 . 1168 . 1 1 8 . O O 1.301 -7.608 2.643 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 O . . . . . . . . . c34165_5ojt 1 . 9 . 1169 . 1 1 8 . OXT O 1.557 -9.822 3.107 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 OXT . . . . . . . . . c34165_5ojt 1 . 9 . 1170 . 1 1 8 . SG S -0.866 -7.938 5.155 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 SG . . . . . . . . . c34165_5ojt 1 . 10 . 1171 . 1 1 1 ACE C C 1.792 -1.974 6.897 . . . 1.0 . . . . . . . . . . . . A . 1 ACE C . . . . . . . . . c34165_5ojt 1 . 10 . 1172 . 1 1 1 ACE CH3 C 2.372 -3.369 7.047 . . . 1.0 . . . . . . . . . . . . A . 1 ACE CH3 . . . . . . . . . c34165_5ojt 1 . 10 . 1173 . 1 1 1 ACE H1 H 2.126 -3.782 8.042 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H1 . . . . . . . . . c34165_5ojt 1 . 10 . 1174 . 1 1 1 ACE H2 H 1.941 -4.049 6.292 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H2 . . . . . . . . . c34165_5ojt 1 . 10 . 1175 . 1 1 1 ACE H3 H 3.472 -3.389 6.952 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H3 . . . . . . . . . c34165_5ojt 1 . 10 . 1176 . 1 1 1 ACE O O 0.777 -1.659 7.513 . . . 1.0 . . . . . . . . . . . . A . 1 ACE O . . . . . . . . . c34165_5ojt 1 . 10 . 1177 . 1 1 2 ARG C C 0.915 0.368 4.612 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . c34165_5ojt 1 . 10 . 1178 . 1 1 2 ARG CA C 1.969 0.238 5.770 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . c34165_5ojt 1 . 10 . 1179 . 1 1 2 ARG CB C 3.204 1.198 5.682 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . c34165_5ojt 1 . 10 . 1180 . 1 1 2 ARG CD C 5.168 2.215 4.289 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . c34165_5ojt 1 . 10 . 1181 . 1 1 2 ARG CG C 3.758 1.580 4.281 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . c34165_5ojt 1 . 10 . 1182 . 1 1 2 ARG CZ C 6.174 4.420 3.636 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . c34165_5ojt 1 . 10 . 1183 . 1 1 2 ARG H H 3.301 -1.561 5.687 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . c34165_5ojt 1 . 10 . 1184 . 1 1 2 ARG HA H 1.417 0.588 6.666 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . c34165_5ojt 1 . 10 . 1185 . 1 1 2 ARG HB2 H 2.940 2.141 6.198 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . c34165_5ojt 1 . 10 . 1186 . 1 1 2 ARG HB3 H 4.025 0.792 6.308 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . c34165_5ojt 1 . 10 . 1187 . 1 1 2 ARG HD2 H 5.669 2.063 5.268 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . c34165_5ojt 1 . 10 . 1188 . 1 1 2 ARG HD3 H 5.797 1.665 3.560 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . c34165_5ojt 1 . 10 . 1189 . 1 1 2 ARG HE H 4.229 4.172 3.957 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . c34165_5ojt 1 . 10 . 1190 . 1 1 2 ARG HG2 H 3.794 0.679 3.648 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . c34165_5ojt 1 . 10 . 1191 . 1 1 2 ARG HG3 H 3.018 2.217 3.754 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . c34165_5ojt 1 . 10 . 1192 . 1 1 2 ARG HH11 H 6.797 6.233 3.115 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . c34165_5ojt 1 . 10 . 1193 . 1 1 2 ARG HH12 H 5.013 6.014 3.387 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . c34165_5ojt 1 . 10 . 1194 . 1 1 2 ARG HH21 H 8.157 4.613 3.351 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . c34165_5ojt 1 . 10 . 1195 . 1 1 2 ARG HH22 H 7.498 2.982 3.850 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . c34165_5ojt 1 . 10 . 1196 . 1 1 2 ARG N N 2.432 -1.160 6.053 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . c34165_5ojt 1 . 10 . 1197 . 1 1 2 ARG NE N 5.119 3.666 3.953 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . c34165_5ojt 1 . 10 . 1198 . 1 1 2 ARG NH1 N 5.976 5.675 3.351 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . c34165_5ojt 1 . 10 . 1199 . 1 1 2 ARG NH2 N 7.404 3.967 3.598 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . c34165_5ojt 1 . 10 . 1200 . 1 1 2 ARG O O -0.028 1.151 4.734 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . c34165_5ojt 1 . 10 . 1201 . 1 1 3 ALA C C -0.785 -1.613 2.156 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c34165_5ojt 1 . 10 . 1202 . 1 1 3 ALA CA C 0.140 -0.357 2.343 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c34165_5ojt 1 . 10 . 1203 . 1 1 3 ALA CB C 1.038 -0.133 1.107 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c34165_5ojt 1 . 10 . 1204 . 1 1 3 ALA H H 1.881 -1.009 3.547 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c34165_5ojt 1 . 10 . 1205 . 1 1 3 ALA HA H -0.547 0.511 2.410 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . c34165_5ojt 1 . 10 . 1206 . 1 1 3 ALA HB1 H 1.674 0.768 1.205 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . c34165_5ojt 1 . 10 . 1207 . 1 1 3 ALA HB2 H 1.709 -0.990 0.907 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . c34165_5ojt 1 . 10 . 1208 . 1 1 3 ALA HB3 H 0.432 0.022 0.196 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . c34165_5ojt 1 . 10 . 1209 . 1 1 3 ALA N N 1.087 -0.367 3.495 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c34165_5ojt 1 . 10 . 1210 . 1 1 3 ALA O O -1.535 -1.655 1.175 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c34165_5ojt 1 . 10 . 1211 . 1 1 4 . C C -1.179 -4.771 1.601 . . . 1.0 . . . . . . . . . . . . A . 4 DCY C . . . . . . . . . c34165_5ojt 1 . 10 . 1212 . 1 1 4 . CA C -1.519 -3.902 2.869 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CA . . . . . . . . . c34165_5ojt 1 . 10 . 1213 . 1 1 4 . CB C -1.425 -4.696 4.195 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CB . . . . . . . . . c34165_5ojt 1 . 10 . 1214 . 1 1 4 . H H -0.218 -2.422 3.894 . . . 1.0 . . . . . . . . . . . . A . 4 DCY H . . . . . . . . . c34165_5ojt 1 . 10 . 1215 . 1 1 4 . HA H -2.582 -3.609 2.754 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HA . . . . . . . . . c34165_5ojt 1 . 10 . 1216 . 1 1 4 . HB2 H -1.488 -4.052 5.094 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB2 . . . . . . . . . c34165_5ojt 1 . 10 . 1217 . 1 1 4 . HB3 H -2.288 -5.385 4.270 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB3 . . . . . . . . . c34165_5ojt 1 . 10 . 1218 . 1 1 4 . N N -0.736 -2.639 3.036 . . . 1.0 . . . . . . . . . . . . A . 4 DCY N . . . . . . . . . c34165_5ojt 1 . 10 . 1219 . 1 1 4 . O O -2.089 -5.265 0.934 . . . 1.0 . . . . . . . . . . . . A . 4 DCY O . . . . . . . . . c34165_5ojt 1 . 10 . 1220 . 1 1 4 . SG S 0.072 -5.701 4.251 . . . 1.0 . . . . . . . . . . . . A . 4 DCY SG . . . . . . . . . c34165_5ojt 1 . 10 . 1221 . 1 1 5 ARG C C 1.905 -6.225 -0.003 . . . 1.0 . . . . . . . . . . . . A . 5 ARG C . . . . . . . . . c34165_5ojt 1 . 10 . 1222 . 1 1 5 ARG CA C 0.575 -5.396 -0.084 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CA . . . . . . . . . c34165_5ojt 1 . 10 . 1223 . 1 1 5 ARG CB C 0.716 -4.183 -1.060 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CB . . . . . . . . . c34165_5ojt 1 . 10 . 1224 . 1 1 5 ARG CD C -0.436 -2.227 -2.254 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CD . . . . . . . . . c34165_5ojt 1 . 10 . 1225 . 1 1 5 ARG CG C -0.596 -3.649 -1.684 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CG . . . . . . . . . c34165_5ojt 1 . 10 . 1226 . 1 1 5 ARG CZ C -1.855 -1.968 -4.314 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CZ . . . . . . . . . c34165_5ojt 1 . 10 . 1227 . 1 1 5 ARG H H 0.737 -4.421 1.906 . . . 1.0 . . . . . . . . . . . . A . 5 ARG H . . . . . . . . . c34165_5ojt 1 . 10 . 1228 . 1 1 5 ARG HA H -0.178 -6.097 -0.502 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HA . . . . . . . . . c34165_5ojt 1 . 10 . 1229 . 1 1 5 ARG HB2 H 1.254 -3.364 -0.540 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB2 . . . . . . . . . c34165_5ojt 1 . 10 . 1230 . 1 1 5 ARG HB3 H 1.386 -4.458 -1.898 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB3 . . . . . . . . . c34165_5ojt 1 . 10 . 1231 . 1 1 5 ARG HD2 H -0.285 -1.527 -1.408 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD2 . . . . . . . . . c34165_5ojt 1 . 10 . 1232 . 1 1 5 ARG HD3 H 0.488 -2.122 -2.857 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD3 . . . . . . . . . c34165_5ojt 1 . 10 . 1233 . 1 1 5 ARG HE H -2.436 -1.364 -2.510 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HE . . . . . . . . . c34165_5ojt 1 . 10 . 1234 . 1 1 5 ARG HG2 H -0.943 -4.356 -2.462 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG2 . . . . . . . . . c34165_5ojt 1 . 10 . 1235 . 1 1 5 ARG HG3 H -1.409 -3.633 -0.932 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG3 . . . . . . . . . c34165_5ojt 1 . 10 . 1236 . 1 1 5 ARG HH11 H -3.101 -1.664 -5.831 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH11 . . . . . . . . . c34165_5ojt 1 . 10 . 1237 . 1 1 5 ARG HH12 H -3.627 -1.083 -4.189 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH12 . . . . . . . . . c34165_5ojt 1 . 10 . 1238 . 1 1 5 ARG HH21 H -1.223 -2.639 -6.104 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH21 . . . . . . . . . c34165_5ojt 1 . 10 . 1239 . 1 1 5 ARG HH22 H -0.159 -2.896 -4.637 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH22 . . . . . . . . . c34165_5ojt 1 . 10 . 1240 . 1 1 5 ARG N N 0.116 -4.898 1.248 . . . 1.0 . . . . . . . . . . . . A . 5 ARG N . . . . . . . . . c34165_5ojt 1 . 10 . 1241 . 1 1 5 ARG NE N -1.655 -1.809 -3.003 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NE . . . . . . . . . c34165_5ojt 1 . 10 . 1242 . 1 1 5 ARG NH1 N -2.967 -1.529 -4.827 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH1 . . . . . . . . . c34165_5ojt 1 . 10 . 1243 . 1 1 5 ARG NH2 N -0.993 -2.549 -5.113 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH2 . . . . . . . . . c34165_5ojt 1 . 10 . 1244 . 1 1 5 ARG O O 1.943 -7.356 -0.490 . . . 1.0 . . . . . . . . . . . . A . 5 ARG O . . . . . . . . . c34165_5ojt 1 . 10 . 1245 . 1 1 6 NAL C1 C 5.485 -2.707 0.292 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C1 . . . . . . . . . c34165_5ojt 1 . 10 . 1246 . 1 1 6 NAL C2 C 5.060 -3.763 -0.518 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C2 . . . . . . . . . c34165_5ojt 1 . 10 . 1247 . 1 1 6 NAL C3 C 4.246 -3.504 -1.624 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C3 . . . . . . . . . c34165_5ojt 1 . 10 . 1248 . 1 1 6 NAL C4 C 3.810 -2.216 -1.905 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C4 . . . . . . . . . c34165_5ojt 1 . 10 . 1249 . 1 1 6 NAL C4A C 4.204 -1.152 -1.098 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C4A . . . . . . . . . c34165_5ojt 1 . 10 . 1250 . 1 1 6 NAL C5 C 3.773 0.151 -1.357 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C5 . . . . . . . . . c34165_5ojt 1 . 10 . 1251 . 1 1 6 NAL C6 C 4.201 1.202 -0.552 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C6 . . . . . . . . . c34165_5ojt 1 . 10 . 1252 . 1 1 6 NAL C7 C 5.065 0.971 0.513 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C7 . . . . . . . . . c34165_5ojt 1 . 10 . 1253 . 1 1 6 NAL C8 C 5.511 -0.318 0.793 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C8 . . . . . . . . . c34165_5ojt 1 . 10 . 1254 . 1 1 6 NAL C8A C 5.080 -1.396 0.016 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C8A . . . . . . . . . c34165_5ojt 1 . 10 . 1255 . 1 1 6 NAL C9 C 5.441 -5.229 -0.197 . . . 1.0 . . . . . . . . . . . . A . 6 NAL C9 . . . . . . . . . c34165_5ojt 1 . 10 . 1256 . 1 1 6 NAL H1 H 6.131 -2.912 1.136 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H1 . . . . . . . . . c34165_5ojt 1 . 10 . 1257 . 1 1 6 NAL H3 H 3.922 -4.318 -2.257 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H3 . . . . . . . . . c34165_5ojt 1 . 10 . 1258 . 1 1 6 NAL H4 H 3.165 -2.058 -2.759 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H4 . . . . . . . . . c34165_5ojt 1 . 10 . 1259 . 1 1 6 NAL H5 H 3.111 0.365 -2.185 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H5 . . . . . . . . . c34165_5ojt 1 . 10 . 1260 . 1 1 6 NAL H6 H 3.865 2.208 -0.763 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H6 . . . . . . . . . c34165_5ojt 1 . 10 . 1261 . 1 1 6 NAL H7 H 5.403 1.802 1.114 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H7 . . . . . . . . . c34165_5ojt 1 . 10 . 1262 . 1 1 6 NAL H8 H 6.200 -0.464 1.614 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H8 . . . . . . . . . c34165_5ojt 1 . 10 . 1263 . 1 1 6 NAL H91 H 6.367 -5.230 0.411 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H91 . . . . . . . . . c34165_5ojt 1 . 10 . 1264 . 1 1 6 NAL H92 H 5.799 -5.686 -1.139 . . . 1.0 . . . . . . . . . . . . A . 6 NAL H92 . . . . . . . . . c34165_5ojt 1 . 10 . 1265 . 1 1 6 NAL N N 3.000 -5.646 0.534 . . . 1.0 . . . . . . . . . . . . A . 6 NAL N . . . . . . . . . c34165_5ojt 1 . 10 . 1266 . 1 1 7 HIS C C 4.406 -7.609 4.818 . . . 1.0 . . . . . . . . . . . . A . 7 HIS C . . . . . . . . . c34165_5ojt 1 . 10 . 1267 . 1 1 7 HIS CA C 5.323 -6.474 4.242 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CA . . . . . . . . . c34165_5ojt 1 . 10 . 1268 . 1 1 7 HIS CB C 5.417 -5.279 5.264 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CB . . . . . . . . . c34165_5ojt 1 . 10 . 1269 . 1 1 7 HIS CD2 C 6.479 -2.883 4.958 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CD2 . . . . . . . . . c34165_5ojt 1 . 10 . 1270 . 1 1 7 HIS CE1 C 4.940 -2.013 3.837 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CE1 . . . . . . . . . c34165_5ojt 1 . 10 . 1271 . 1 1 7 HIS CG C 5.447 -3.820 4.781 . . . 1.0 . . . . . . . . . . . . A . 7 HIS CG . . . . . . . . . c34165_5ojt 1 . 10 . 1272 . 1 1 7 HIS H H 4.958 -5.033 2.607 . . . 1.0 . . . . . . . . . . . . A . 7 HIS H . . . . . . . . . c34165_5ojt 1 . 10 . 1273 . 1 1 7 HIS HA H 6.337 -6.921 4.191 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HA . . . . . . . . . c34165_5ojt 1 . 10 . 1274 . 1 1 7 HIS HB2 H 4.578 -5.330 5.984 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HB2 . . . . . . . . . c34165_5ojt 1 . 10 . 1275 . 1 1 7 HIS HB3 H 6.298 -5.457 5.910 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HB3 . . . . . . . . . c34165_5ojt 1 . 10 . 1276 . 1 1 7 HIS HD1 H 3.537 -3.671 3.750 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HD1 . . . . . . . . . c34165_5ojt 1 . 10 . 1277 . 1 1 7 HIS HD2 H 7.401 -3.076 5.488 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HD2 . . . . . . . . . c34165_5ojt 1 . 10 . 1278 . 1 1 7 HIS HE1 H 4.417 -1.331 3.186 . . . 1.0 . . . . . . . . . . . . A . 7 HIS HE1 . . . . . . . . . c34165_5ojt 1 . 10 . 1279 . 1 1 7 HIS N N 5.009 -6.028 2.843 . . . 1.0 . . . . . . . . . . . . A . 7 HIS N . . . . . . . . . c34165_5ojt 1 . 10 . 1280 . 1 1 7 HIS ND1 N 4.407 -3.241 4.082 . . . 1.0 . . . . . . . . . . . . A . 7 HIS ND1 . . . . . . . . . c34165_5ojt 1 . 10 . 1281 . 1 1 7 HIS NE2 N 6.168 -1.677 4.340 . . . 1.0 . . . . . . . . . . . . A . 7 HIS NE2 . . . . . . . . . c34165_5ojt 1 . 10 . 1282 . 1 1 7 HIS O O 4.918 -8.596 5.351 . . . 1.0 . . . . . . . . . . . . A . 7 HIS O . . . . . . . . . c34165_5ojt 1 . 10 . 1283 . 1 1 8 . C C 1.743 -9.015 3.335 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C . . . . . . . . . c34165_5ojt 1 . 10 . 1284 . 1 1 8 . C8 C 1.110 -7.524 6.988 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C8 . . . . . . . . . c34165_5ojt 1 . 10 . 1285 . 1 1 8 . C9 C 0.269 -9.721 6.185 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 C9 . . . . . . . . . c34165_5ojt 1 . 10 . 1286 . 1 1 8 . CA C 2.127 -8.625 4.796 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 CA . . . . . . . . . c34165_5ojt 1 . 10 . 1287 . 1 1 8 . CB C 0.869 -8.374 5.717 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 CB . . . . . . . . . c34165_5ojt 1 . 10 . 1288 . 1 1 8 . H8 H 1.896 -7.960 7.633 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8 . . . . . . . . . c34165_5ojt 1 . 10 . 1289 . 1 1 8 . H8A H 1.434 -6.499 6.734 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8A . . . . . . . . . c34165_5ojt 1 . 10 . 1290 . 1 1 8 . H8B H 0.196 -7.419 7.602 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H8B . . . . . . . . . c34165_5ojt 1 . 10 . 1291 . 1 1 8 . H9 H 0.971 -10.289 6.826 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9 . . . . . . . . . c34165_5ojt 1 . 10 . 1292 . 1 1 8 . H9A H -0.660 -9.581 6.768 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9A . . . . . . . . . c34165_5ojt 1 . 10 . 1293 . 1 1 8 . H9B H 0.009 -10.377 5.334 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 H9B . . . . . . . . . c34165_5ojt 1 . 10 . 1294 . 1 1 8 . HA H 2.668 -9.493 5.227 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HA . . . . . . . . . c34165_5ojt 1 . 10 . 1295 . 1 1 8 . HN H 2.820 -6.647 4.133 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HN . . . . . . . . . c34165_5ojt 1 . 10 . 1296 . 1 1 8 . HXT H 1.850 -10.437 2.098 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 HXT . . . . . . . . . c34165_5ojt 1 . 10 . 1297 . 1 1 8 . N N 3.070 -7.471 4.685 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 N . . . . . . . . . c34165_5ojt 1 . 10 . 1298 . 1 1 8 . O O 1.216 -8.248 2.528 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 O . . . . . . . . . c34165_5ojt 1 . 10 . 1299 . 1 1 8 . OXT O 2.066 -10.300 3.022 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 OXT . . . . . . . . . c34165_5ojt 1 . 10 . 1300 . 1 1 8 . SG S -0.435 -7.569 4.752 . . . 1.0 . . . . . . . . . . . . A . 8 LE1 SG . . . . . . . . . c34165_5ojt 1 stop_ save_ ########################### # Constraint Statistics # ########################### save_constraint_statistics _Constraint_stat_list.Sf_framecode constraint_statistics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID c34165_5ojt _Constraint_stat_list.ID 1 loop_ _Constraint_file.ID _Constraint_file.Constraint_filename _Constraint_file.Software_ID _Constraint_file.Software_label _Constraint_file.Software_name _Constraint_file.Block_ID _Constraint_file.Constraint_type _Constraint_file.Constraint_subtype _Constraint_file.Constraint_subsubtype _Constraint_file.Constraint_number _Constraint_file.Entry_ID _Constraint_file.Constraint_stat_list_ID 1 5ojt.mr . . 'MR format' 1 comment 'Not applicable' 'Not applicable' 0 c34165_5ojt 1 1 5ojt.mr . . DYANA/DIANA 2 distance NOE simple 100 c34165_5ojt 1 1 5ojt.mr . . 'MR format' 3 'nomenclature mapping' 'Not applicable' 'Not applicable' 0 c34165_5ojt 1 stop_ save_ save_DYANA/DIANA_distance_constraints_2 _Gen_dist_constraint_list.Sf_category general_distance_constraints _Gen_dist_constraint_list.Sf_framecode DYANA/DIANA_distance_constraints_2 _Gen_dist_constraint_list.Entry_ID c34165_5ojt _Gen_dist_constraint_list.ID 1 _Gen_dist_constraint_list.Constraint_type NOE _Gen_dist_constraint_list.Details 'Generated by Wattos' _Gen_dist_constraint_list.Constraint_file_ID 1 _Gen_dist_constraint_list.Block_ID 2 loop_ _Gen_dist_constraint_software.Software_ID _Gen_dist_constraint_software.Software_label _Gen_dist_constraint_software.Method_ID _Gen_dist_constraint_software.Method_label _Gen_dist_constraint_software.Entry_ID _Gen_dist_constraint_software.Gen_dist_constraint_list_ID . . . . c34165_5ojt 1 stop_ loop_ _Gen_dist_constraint.ID _Gen_dist_constraint.Member_ID _Gen_dist_constraint.Member_logic_code _Gen_dist_constraint.Assembly_atom_ID_1 _Gen_dist_constraint.Entity_assembly_ID_1 _Gen_dist_constraint.Entity_ID_1 _Gen_dist_constraint.Comp_index_ID_1 _Gen_dist_constraint.Seq_ID_1 _Gen_dist_constraint.Comp_ID_1 _Gen_dist_constraint.Atom_ID_1 _Gen_dist_constraint.Atom_type_1 _Gen_dist_constraint.Atom_isotope_number_1 _Gen_dist_constraint.Resonance_ID_1 _Gen_dist_constraint.Assembly_atom_ID_2 _Gen_dist_constraint.Entity_assembly_ID_2 _Gen_dist_constraint.Entity_ID_2 _Gen_dist_constraint.Comp_index_ID_2 _Gen_dist_constraint.Seq_ID_2 _Gen_dist_constraint.Comp_ID_2 _Gen_dist_constraint.Atom_ID_2 _Gen_dist_constraint.Atom_type_2 _Gen_dist_constraint.Atom_isotope_number_2 _Gen_dist_constraint.Resonance_ID_2 _Gen_dist_constraint.Intensity_val _Gen_dist_constraint.Intensity_lower_val_err _Gen_dist_constraint.Intensity_upper_val_err _Gen_dist_constraint.Distance_val _Gen_dist_constraint.Distance_lower_bound_val _Gen_dist_constraint.Distance_upper_bound_val _Gen_dist_constraint.Contribution_fractional_val _Gen_dist_constraint.Spectral_peak_ID _Gen_dist_constraint.Spectral_peak_list_ID _Gen_dist_constraint.PDB_record_ID_1 _Gen_dist_constraint.PDB_model_num_1 _Gen_dist_constraint.PDB_strand_ID_1 _Gen_dist_constraint.PDB_ins_code_1 _Gen_dist_constraint.PDB_residue_no_1 _Gen_dist_constraint.PDB_residue_name_1 _Gen_dist_constraint.PDB_atom_name_1 _Gen_dist_constraint.PDB_record_ID_2 _Gen_dist_constraint.PDB_model_num_2 _Gen_dist_constraint.PDB_strand_ID_2 _Gen_dist_constraint.PDB_ins_code_2 _Gen_dist_constraint.PDB_residue_no_2 _Gen_dist_constraint.PDB_residue_name_2 _Gen_dist_constraint.PDB_atom_name_2 _Gen_dist_constraint.Auth_entity_assembly_ID_1 _Gen_dist_constraint.Auth_asym_ID_1 _Gen_dist_constraint.Auth_chain_ID_1 _Gen_dist_constraint.Auth_seq_ID_1 _Gen_dist_constraint.Auth_comp_ID_1 _Gen_dist_constraint.Auth_atom_ID_1 _Gen_dist_constraint.Auth_alt_ID_1 _Gen_dist_constraint.Auth_atom_name_1 _Gen_dist_constraint.Auth_entity_assembly_ID_2 _Gen_dist_constraint.Auth_asym_ID_2 _Gen_dist_constraint.Auth_chain_ID_2 _Gen_dist_constraint.Auth_seq_ID_2 _Gen_dist_constraint.Auth_comp_ID_2 _Gen_dist_constraint.Auth_atom_ID_2 _Gen_dist_constraint.Auth_alt_ID_2 _Gen_dist_constraint.Auth_atom_name_2 _Gen_dist_constraint.Entry_ID _Gen_dist_constraint.Gen_dist_constraint_list_ID 1 1 OR . 1 1 2 2 ARG H H . . . 1 1 2 2 ARG HB2 H . . . . . . . 3.99 . . . . . A . 2 ARG H . . A . 2 ARG HB2 . . . 2 ARG HN . . . . . 2 ARG QB . . c34165_5ojt 1 1 2 OR . 1 1 2 2 ARG H H . . . 1 1 2 2 ARG HB3 H . . . . . . . 3.99 . . . . . A . 2 ARG H . . A . 2 ARG HB3 . . . 2 ARG HN . . . . . 2 ARG QB . . c34165_5ojt 1 2 1 OR . 1 1 2 2 ARG H H . . . 1 1 2 2 ARG HG2 H . . . . . . . 4.76 . . . . . A . 2 ARG H . . A . 2 ARG HG2 . . . 2 ARG HN . . . . . 2 ARG QG . . c34165_5ojt 1 2 2 OR . 1 1 2 2 ARG H H . . . 1 1 2 2 ARG HG3 H . . . . . . . 4.76 . . . . . A . 2 ARG H . . A . 2 ARG HG3 . . . 2 ARG HN . . . . . 2 ARG QG . . c34165_5ojt 1 3 1 OR . 1 1 2 2 ARG H H . . . 1 1 2 2 ARG HD2 H . . . . . . . 6.38 . . . . . A . 2 ARG H . . A . 2 ARG HD2 . . . 2 ARG HN . . . . . 2 ARG QD . . c34165_5ojt 1 3 2 OR . 1 1 2 2 ARG H H . . . 1 1 2 2 ARG HD3 H . . . . . . . 6.38 . . . . . A . 2 ARG H . . A . 2 ARG HD3 . . . 2 ARG HN . . . . . 2 ARG QD . . c34165_5ojt 1 4 1 . . 1 1 3 3 ALA H H . . . 1 1 2 2 ARG H H . . . . . . . 3.24 . . . . . A . 3 ALA H . . A . 2 ARG H . . . 3 ALA HN . . . . . 2 ARG HN . . c34165_5ojt 1 5 1 OR . 1 1 2 2 ARG HA H . . . 1 1 2 2 ARG HD2 H . . . . . . . 5.60 . . . . . A . 2 ARG HA . . A . 2 ARG HD2 . . . 2 ARG HA . . . . . 2 ARG QD . . c34165_5ojt 1 5 2 OR . 1 1 2 2 ARG HA H . . . 1 1 2 2 ARG HD3 H . . . . . . . 5.60 . . . . . A . 2 ARG HA . . A . 2 ARG HD3 . . . 2 ARG HA . . . . . 2 ARG QD . . c34165_5ojt 1 6 1 . . 1 1 2 2 ARG HA H . . . 1 1 3 3 ALA H H . . . . . . . 3.02 . . . . . A . 2 ARG HA . . A . 3 ALA H . . . 2 ARG HA . . . . . 3 ALA HN . . c34165_5ojt 1 7 1 . . 1 1 2 2 ARG HA H . . . 1 1 3 3 ALA MB H . . . . . . . 6.31 . . . . . A . 2 ARG HA . . A . 3 ALA MB . . . 2 ARG HA . . . . . 3 ALA QB . . c34165_5ojt 1 8 1 OR . 1 1 2 2 ARG HE H . . . 1 1 2 2 ARG HB2 H . . . . . . . 5.42 . . . . . A . 2 ARG HE . . A . 2 ARG HB2 . . . 2 ARG HE . . . . . 2 ARG QB . . c34165_5ojt 1 8 2 OR . 1 1 2 2 ARG HB3 H . . . 1 1 2 2 ARG HE H . . . . . . . 5.42 . . . . . A . 2 ARG HB3 . . A . 2 ARG HE . . . 2 ARG QB . . . . . 2 ARG HE . . c34165_5ojt 1 9 1 OR . 1 1 3 3 ALA H H . . . 1 1 2 2 ARG HB2 H . . . . . . . 4.58 . . . . . A . 3 ALA H . . A . 2 ARG HB2 . . . 3 ALA HN . . . . . 2 ARG QB . . c34165_5ojt 1 9 2 OR . 1 1 3 3 ALA H H . . . 1 1 2 2 ARG HB3 H . . . . . . . 4.58 . . . . . A . 3 ALA H . . A . 2 ARG HB3 . . . 3 ALA HN . . . . . 2 ARG QB . . c34165_5ojt 1 10 1 OR . 1 1 3 3 ALA H H . . . 1 1 2 2 ARG HG2 H . . . . . . . 6.38 . . . . . A . 3 ALA H . . A . 2 ARG HG2 . . . 3 ALA HN . . . . . 2 ARG QG . . c34165_5ojt 1 10 2 OR . 1 1 3 3 ALA H H . . . 1 1 2 2 ARG HG3 H . . . . . . . 6.38 . . . . . A . 3 ALA H . . A . 2 ARG HG3 . . . 3 ALA HN . . . . . 2 ARG QG . . c34165_5ojt 1 11 1 . . 1 1 3 3 ALA H H . . . 1 1 3 3 ALA MB H . . . . . . . 3.99 . . . . . A . 3 ALA H . . A . 3 ALA MB . . . 3 ALA HN . . . . . 3 ALA QB . . c34165_5ojt 1 12 1 . . 1 1 3 3 ALA MB H . . . 1 1 5 5 ARG H H . . . . . . . 5.29 . . . . . A . 3 ALA MB . . A . 5 ARG H . . . 3 ALA QB . . . . . 5 ARG HN . . c34165_5ojt 1 13 1 OR . 1 1 3 3 ALA MB H . . . 1 1 5 5 ARG HD3 H . . . . . . . 6.30 . . . . . A . 3 ALA MB . . A . 5 ARG HD3 . . . 3 ALA QB . . . . . 5 ARG QD . . c34165_5ojt 1 13 2 OR . 1 1 3 3 ALA MB H . . . 1 1 5 5 ARG HD2 H . . . . . . . 6.30 . . . . . A . 3 ALA MB . . A . 5 ARG HD2 . . . 3 ALA QB . . . . . 5 ARG QD . . c34165_5ojt 1 14 1 . . 1 1 3 3 ALA MB H . . . 1 1 5 5 ARG HE H . . . . . . . 6.53 . . . . . A . 3 ALA MB . . A . 5 ARG HE . . . 3 ALA QB . . . . . 5 ARG HE . . c34165_5ojt 1 15 1 . . 1 1 5 5 ARG H H . . . 1 1 5 5 ARG HB2 H . . . . . . . 3.33 . . . . . A . 5 ARG H . . A . 5 ARG HB2 . . . 5 ARG HN . . . . . 5 ARG HB2 . . c34165_5ojt 1 16 1 . . 1 1 5 5 ARG H H . . . 1 1 5 5 ARG HB3 H . . . . . . . 3.33 . . . . . A . 5 ARG H . . A . 5 ARG HB3 . . . 5 ARG HN . . . . . 5 ARG HB3 . . c34165_5ojt 1 17 1 OR . 1 1 5 5 ARG H H . . . 1 1 5 5 ARG HB3 H . . . . . . . 2.89 . . . . . A . 5 ARG H . . A . 5 ARG HB3 . . . 5 ARG HN . . . . . 5 ARG QB . . c34165_5ojt 1 17 2 OR . 1 1 5 5 ARG H H . . . 1 1 5 5 ARG HB2 H . . . . . . . 2.89 . . . . . A . 5 ARG H . . A . 5 ARG HB2 . . . 5 ARG HN . . . . . 5 ARG QB . . c34165_5ojt 1 18 1 OR . 1 1 5 5 ARG H H . . . 1 1 5 5 ARG HG3 H . . . . . . . 4.41 . . . . . A . 5 ARG H . . A . 5 ARG HG3 . . . 5 ARG HN . . . . . 5 ARG QG . . c34165_5ojt 1 18 2 OR . 1 1 5 5 ARG H H . . . 1 1 5 5 ARG HG2 H . . . . . . . 4.41 . . . . . A . 5 ARG H . . A . 5 ARG HG2 . . . 5 ARG HN . . . . . 5 ARG QG . . c34165_5ojt 1 19 1 . . 1 1 5 5 ARG H H . . . 1 1 7 7 HIS H H . . . . . . . 4.57 . . . . . A . 5 ARG H . . A . 7 HIS H . . . 5 ARG HN . . . . . 7 HIS HN . . c34165_5ojt 1 20 1 . . 1 1 5 5 ARG HG2 H . . . 1 1 5 5 ARG HA H . . . . . . . 4.07 . . . . . A . 5 ARG HG2 . . A . 5 ARG HA . . . 5 ARG HG2 . . . . . 5 ARG HA . . c34165_5ojt 1 21 1 . . 1 1 5 5 ARG HA H . . . 1 1 5 5 ARG HG3 H . . . . . . . 4.07 . . . . . A . 5 ARG HA . . A . 5 ARG HG3 . . . 5 ARG HA . . . . . 5 ARG HG3 . . c34165_5ojt 1 22 1 OR . 1 1 5 5 ARG HA H . . . 1 1 5 5 ARG HD3 H . . . . . . . 4.10 . . . . . A . 5 ARG HA . . A . 5 ARG HD3 . . . 5 ARG HA . . . . . 5 ARG QD . . c34165_5ojt 1 22 2 OR . 1 1 5 5 ARG HD2 H . . . 1 1 5 5 ARG HA H . . . . . . . 4.10 . . . . . A . 5 ARG HD2 . . A . 5 ARG HA . . . 5 ARG QD . . . . . 5 ARG HA . . c34165_5ojt 1 23 1 . . 1 1 5 5 ARG HE H . . . 1 1 5 5 ARG HB2 H . . . . . . . 5.04 . . . . . A . 5 ARG HE . . A . 5 ARG HB2 . . . 5 ARG HE . . . . . 5 ARG HB2 . . c34165_5ojt 1 24 1 . . 1 1 5 5 ARG HE H . . . 1 1 5 5 ARG HB3 H . . . . . . . 5.04 . . . . . A . 5 ARG HE . . A . 5 ARG HB3 . . . 5 ARG HE . . . . . 5 ARG HB3 . . c34165_5ojt 1 25 1 . . 1 1 5 5 ARG HE H . . . 1 1 5 5 ARG HG2 H . . . . . . . 4.23 . . . . . A . 5 ARG HE . . A . 5 ARG HG2 . . . 5 ARG HE . . . . . 5 ARG HG2 . . c34165_5ojt 1 26 1 . . 1 1 5 5 ARG HE H . . . 1 1 5 5 ARG HG3 H . . . . . . . 4.23 . . . . . A . 5 ARG HE . . A . 5 ARG HG3 . . . 5 ARG HE . . . . . 5 ARG HG3 . . c34165_5ojt 1 27 1 . . 1 1 7 7 HIS H H . . . 1 1 7 7 HIS HA H . . . . . . . 2.93 . . . . . A . 7 HIS H . . A . 7 HIS HA . . . 7 HIS HN . . . . . 7 HIS HA . . c34165_5ojt 1 28 1 . . 1 1 7 7 HIS H H . . . 1 1 7 7 HIS HB2 H . . . . . . . 3.48 . . . . . A . 7 HIS H . . A . 7 HIS HB2 . . . 7 HIS HN . . . . . 7 HIS HB2 . . c34165_5ojt 1 29 1 . . 1 1 7 7 HIS H H . . . 1 1 7 7 HIS HB3 H . . . . . . . 3.48 . . . . . A . 7 HIS H . . A . 7 HIS HB3 . . . 7 HIS HN . . . . . 7 HIS HB3 . . c34165_5ojt 1 30 1 . . 1 1 7 7 HIS HD2 H . . . 1 1 7 7 HIS H H . . . . . . . 4.82 . . . . . A . 7 HIS HD2 . . A . 7 HIS H . . . 7 HIS HD2 . . . . . 7 HIS HN . . c34165_5ojt 1 31 1 . . 1 1 7 7 HIS HD2 H . . . 1 1 7 7 HIS HA H . . . . . . . 3.76 . . . . . A . 7 HIS HD2 . . A . 7 HIS HA . . . 7 HIS HD2 . . . . . 7 HIS HA . . c34165_5ojt 1 stop_ loop_ _Gen_dist_constraint_comment_org.ID _Gen_dist_constraint_comment_org.Comment_text _Gen_dist_constraint_comment_org.Comment_begin_line _Gen_dist_constraint_comment_org.Comment_begin_column _Gen_dist_constraint_comment_org.Comment_end_line _Gen_dist_constraint_comment_org.Comment_end_column _Gen_dist_constraint_comment_org.Entry_ID _Gen_dist_constraint_comment_org.Gen_dist_constraint_list_ID 1 'Restraints file 1: P19_upl.txt' 1 1 1 32 c34165_5ojt 1 stop_ loop_ _Gen_dist_constraint_conv_err.ID _Gen_dist_constraint_conv_err.Gen_dist_constraint_parse_file_ID _Gen_dist_constraint_conv_err.Parse_file_constraint_ID _Gen_dist_constraint_conv_err.Conv_error_type _Gen_dist_constraint_conv_err.Conv_error_note _Gen_dist_constraint_conv_err.Entry_ID _Gen_dist_constraint_conv_err.Gen_dist_constraint_list_ID 1 2 1 1 "Not handling restraint 1, item 1, resonance(s) ' .1.QH' (nmrStar names) not linked" c34165_5ojt 1 2 2 2 1 "Not handling restraint 2, item 1, resonance(s) ' .1.QH' (nmrStar names) not linked" c34165_5ojt 1 3 2 3 1 "Not handling restraint 3, item 1, resonance(s) ' .1.QH' (nmrStar names),' .4.HN' (nmrStar names) not linked" c34165_5ojt 1 4 2 4 1 "Not handling restraint 4, item 1, resonance(s) ' .1.QH' (nmrStar names),' .4.HA' (nmrStar names) not linked" c34165_5ojt 1 5 2 5 1 "Not handling restraint 5, item 1, resonance(s) ' .1.QH' (nmrStar names) not linked" c34165_5ojt 1 6 2 13 1 "Not handling restraint 13, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked" c34165_5ojt 1 7 2 16 1 "Not handling restraint 16, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked" c34165_5ojt 1 8 2 16 1 "Not handling restraint 16, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked" c34165_5ojt 1 9 2 17 1 "Not handling restraint 17, item 1, resonance(s) ' .6.HD2' (nmrStar names) not linked" c34165_5ojt 1 10 2 17 1 "Not handling restraint 17, item 1, resonance(s) ' .6.HD2' (nmrStar names) not linked" c34165_5ojt 1 11 2 19 1 "Not handling restraint 19, item 1, resonance(s) ' .6.HD2' (nmrStar names) not linked" c34165_5ojt 1 12 2 19 1 "Not handling restraint 19, item 1, resonance(s) ' .6.HD2' (nmrStar names) not linked" c34165_5ojt 1 13 2 21 1 "Not handling restraint 21, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked" c34165_5ojt 1 14 2 22 1 "Not handling restraint 22, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked" c34165_5ojt 1 15 2 23 1 "Not handling restraint 23, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked" c34165_5ojt 1 16 2 27 1 "Not handling restraint 27, item 1, resonance(s) ' .6.HN' (nmrStar names) not linked" c34165_5ojt 1 17 2 28 1 "Not handling restraint 28, item 1, resonance(s) ' .6.HD2' (nmrStar names) not linked" c34165_5ojt 1 18 2 29 1 "Not handling restraint 29, item 1, resonance(s) ' .4.HN' (nmrStar names),' .4.HB2' (nmrStar names) not linked" c34165_5ojt 1 19 2 30 1 "Not handling restraint 30, item 1, resonance(s) ' .4.HN' (nmrStar names),' .4.HB3' (nmrStar names) not linked" c34165_5ojt 1 20 2 31 1 "Not handling restraint 31, item 1, resonance(s) ' .4.HN' (nmrStar names),' .4.QB' (nmrStar names) not linked" c34165_5ojt 1 21 2 32 1 "Not handling restraint 32, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked" c34165_5ojt 1 22 2 33 1 "Not handling restraint 33, item 1, resonance(s) ' .4.HN' (nmrStar names),' .6.HN' (nmrStar names) not linked" c34165_5ojt 1 23 2 34 1 "Not handling restraint 34, item 1, resonance(s) ' .4.HA' (nmrStar names),' .4.HB2' (nmrStar names) not linked" c34165_5ojt 1 24 2 35 1 "Not handling restraint 35, item 1, resonance(s) ' .4.HA' (nmrStar names),' .4.HB3' (nmrStar names) not linked" c34165_5ojt 1 25 2 36 1 "Not handling restraint 36, item 1, resonance(s) ' .4.HA' (nmrStar names) not linked" c34165_5ojt 1 26 2 37 1 "Not handling restraint 37, item 1, resonance(s) ' .4.HB2' (nmrStar names) not linked" c34165_5ojt 1 27 2 38 1 "Not handling restraint 38, item 1, resonance(s) ' .4.HB3' (nmrStar names) not linked" c34165_5ojt 1 28 2 43 1 "Not handling restraint 43, item 1, resonance(s) ' .6.HN' (nmrStar names) not linked" c34165_5ojt 1 29 2 44 1 "Not handling restraint 44, item 1, resonance(s) ' .6.HD1' (nmrStar names) not linked" c34165_5ojt 1 30 2 49 1 "Not handling restraint 49, item 1, resonance(s) ' .6.HN' (nmrStar names) not linked" c34165_5ojt 1 31 2 51 1 "Not handling restraint 51, item 1, resonance(s) ' .6.HN' (nmrStar names) not linked" c34165_5ojt 1 32 2 52 1 "Not handling restraint 52, item 1, resonance(s) ' .6.HD1' (nmrStar names) not linked" c34165_5ojt 1 33 2 53 1 "Not handling restraint 53, item 1, resonance(s) ' .6.HE1' (nmrStar names) not linked" c34165_5ojt 1 34 2 55 1 "Not handling restraint 55, item 1, resonance(s) ' .6.HN' (nmrStar names) not linked" c34165_5ojt 1 35 2 56 1 "Not handling restraint 56, item 1, resonance(s) ' .6.HD1' (nmrStar names) not linked" c34165_5ojt 1 36 2 57 1 "Not handling restraint 57, item 1, resonance(s) ' .6.HE1' (nmrStar names) not linked" c34165_5ojt 1 37 2 58 1 "Not handling restraint 58, item 1, resonance(s) ' .6.HE1' (nmrStar names) not linked" c34165_5ojt 1 38 2 58 1 "Not handling restraint 58, item 1, resonance(s) ' .6.HE1' (nmrStar names) not linked" c34165_5ojt 1 39 2 60 1 "Not handling restraint 60, item 1, resonance(s) ' .6.HE1' (nmrStar names) not linked" c34165_5ojt 1 40 2 62 1 "Not handling restraint 62, item 1, resonance(s) ' .6.HE1' (nmrStar names) not linked" c34165_5ojt 1 41 2 63 1 "Not handling restraint 63, item 1, resonance(s) ' .6.HE1' (nmrStar names) not linked" c34165_5ojt 1 42 2 64 1 "Not handling restraint 64, item 1, resonance(s) ' .6.HZ2' (nmrStar names) not linked" c34165_5ojt 1 43 2 65 1 "Not handling restraint 65, item 1, resonance(s) ' .6.HZ3' (nmrStar names) not linked" c34165_5ojt 1 44 2 66 1 "Not handling restraint 66, item 1, resonance(s) ' .6.HE1' (nmrStar names) not linked" c34165_5ojt 1 45 2 67 1 "Not handling restraint 67, item 1, resonance(s) ' .6.HZ2' (nmrStar names) not linked" c34165_5ojt 1 46 2 68 1 "Not handling restraint 68, item 1, resonance(s) ' .6.HZ3' (nmrStar names) not linked" c34165_5ojt 1 47 2 69 1 "Not handling restraint 69, item 1, resonance(s) ' .6.HZ2' (nmrStar names) not linked" c34165_5ojt 1 48 2 69 1 "Not handling restraint 69, item 1, resonance(s) ' .6.HZ2' (nmrStar names) not linked" c34165_5ojt 1 49 2 70 1 "Not handling restraint 70, item 1, resonance(s) ' .6.HE1' (nmrStar names) not linked" c34165_5ojt 1 50 2 71 1 "Not handling restraint 71, item 1, resonance(s) ' .6.HZ2' (nmrStar names) not linked" c34165_5ojt 1 51 2 72 1 "Not handling restraint 72, item 1, resonance(s) ' .6.HN' (nmrStar names),' .6.HB2' (nmrStar names) not linked" c34165_5ojt 1 52 2 73 1 "Not handling restraint 73, item 1, resonance(s) ' .6.HN' (nmrStar names),' .6.HB3' (nmrStar names) not linked" c34165_5ojt 1 53 2 74 1 "Not handling restraint 74, item 1, resonance(s) ' .6.HN' (nmrStar names),' .6.HD1' (nmrStar names) not linked" c34165_5ojt 1 54 2 75 1 "Not handling restraint 75, item 1, resonance(s) ' .6.HD2' (nmrStar names),' .6.HN' (nmrStar names) not linked" c34165_5ojt 1 55 2 76 1 "Not handling restraint 76, item 1, resonance(s) ' .6.HN' (nmrStar names) not linked" c34165_5ojt 1 56 2 77 1 "Not handling restraint 77, item 1, resonance(s) ' .6.HD1' (nmrStar names),' .6.HA' (nmrStar names) not linked" c34165_5ojt 1 57 2 78 1 "Not handling restraint 78, item 1, resonance(s) ' .6.HA' (nmrStar names) not linked" c34165_5ojt 1 58 2 79 1 "Not handling restraint 79, item 1, resonance(s) ' .6.HD1' (nmrStar names),' .6.HB2' (nmrStar names) not linked" c34165_5ojt 1 59 2 80 1 "Not handling restraint 80, item 1, resonance(s) ' .6.HD2' (nmrStar names),' .6.HB2' (nmrStar names) not linked" c34165_5ojt 1 60 2 81 1 "Not handling restraint 81, item 1, resonance(s) ' .6.HB2' (nmrStar names) not linked" c34165_5ojt 1 61 2 82 1 "Not handling restraint 82, item 1, resonance(s) ' .6.HB2' (nmrStar names) not linked" c34165_5ojt 1 62 2 83 1 "Not handling restraint 83, item 1, resonance(s) ' .6.HD1' (nmrStar names),' .6.HB3' (nmrStar names) not linked" c34165_5ojt 1 63 2 84 1 "Not handling restraint 84, item 1, resonance(s) ' .6.HD2' (nmrStar names),' .6.HB3' (nmrStar names) not linked" c34165_5ojt 1 64 2 85 1 "Not handling restraint 85, item 1, resonance(s) ' .6.HB3' (nmrStar names) not linked" c34165_5ojt 1 65 2 86 1 "Not handling restraint 86, item 1, resonance(s) ' .6.HB3' (nmrStar names) not linked" c34165_5ojt 1 66 2 87 1 "Not handling restraint 87, item 1, resonance(s) ' .6.HD1' (nmrStar names) not linked" c34165_5ojt 1 67 2 88 1 "Not handling restraint 88, item 1, resonance(s) ' .6.HE1' (nmrStar names) not linked" c34165_5ojt 1 68 2 89 1 "Not handling restraint 89, item 1, resonance(s) ' .6.HZ2' (nmrStar names) not linked" c34165_5ojt 1 69 2 90 1 "Not handling restraint 90, item 1, resonance(s) ' .6.HD2' (nmrStar names) not linked" c34165_5ojt 1 70 2 95 1 "Not handling restraint 95, item 1, resonance(s) ' .8.HN' (nmrStar names) not linked" c34165_5ojt 1 71 2 97 1 "Not handling restraint 97, item 1, resonance(s) ' .8.HN' (nmrStar names) not linked" c34165_5ojt 1 72 2 98 1 "Not handling restraint 98, item 1, resonance(s) ' .8.HN' (nmrStar names) not linked" c34165_5ojt 1 73 2 99 1 "Not handling restraint 99, item 1, resonance(s) ' .8.HN' (nmrStar names) not linked" c34165_5ojt 1 74 2 99 1 "Not handling restraint 99, item 1, resonance(s) ' .8.HN' (nmrStar names) not linked" c34165_5ojt 1 75 2 100 1 "Not handling restraint 100, item 1, resonance(s) ' .8.HN' (nmrStar names),' .8.QQG' (nmrStar names) not linked" c34165_5ojt 1 stop_ save_ save_MR_file_comment_1 _Org_constr_file_comment.Sf_framecode MR_file_comment_1 _Org_constr_file_comment.Sf_category org_constr_file_comment _Org_constr_file_comment.Entry_ID c34165_5ojt _Org_constr_file_comment.ID 1 _Org_constr_file_comment.Constraint_file_ID 1 _Org_constr_file_comment.Block_ID 1 _Org_constr_file_comment.Details 'Generated by Wattos' _Org_constr_file_comment.Comment '*HEADER PEPTIDE BINDING PROTEIN 24-JUL-17 5OJT *TITLE STRUCTURE-ACTIVITY RELATIONSHIPS AND BIOLOGICAL CHARACTERIZATION OF A *TITLE 2 NOVEL, POTENT AND SERUM STABLE C-X-C CHEMOKINE RECEPTOR TYPE 4 *TITLE 3 (CXCR4) ANTAGONIST *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: ACE-ARG-ALA-(D)CYS-ARG-BNA-HIS-PEN; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: HOMO SAPIENS; *SOURCE 4 ORGANISM_COMMON: HUMAN; *SOURCE 5 ORGANISM_TAXID: 9606 *KEYWDS CXCR4, PEPTIDE BINDING PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 10 *AUTHOR D.BRANCACCIO,A.CAROTENUTO *REVDAT 1 22-NOV-17 5OJT 0' save_