data_c34017_5lfh ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID c34017_5lfh _Entry.Title ; NMR structure of peptide 10 targeting CXCR4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-07-01 _Entry.Accession_date 2016-07-01 _Entry.Last_release_date 2016-09-02 _Entry.Original_release_date 2016-09-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 S. 'Di Maro' S. . . . c34017_5lfh 2 A. Trotta A. M. . . c34017_5lfh 3 D. Brancaccio D. . . . c34017_5lfh 4 F. 'Di Leva' F. S. . . c34017_5lfh 5 V. 'La Pietra' V. . . . c34017_5lfh 6 C. Ierano C. . . . c34017_5lfh 7 M. Napolitano M. . . . c34017_5lfh 8 L. Portella L. . . . c34017_5lfh 9 C. D'Alterio C. . . . c34017_5lfh 10 R. Siciliano R. A. . . c34017_5lfh 11 D. Sementa D. . . . c34017_5lfh 12 S. Tomassi S. . . . c34017_5lfh 13 A. Carotenuto A. . . . c34017_5lfh 14 E. Novellino E. . . . c34017_5lfh 15 S. Scala S. . . . c34017_5lfh 16 L. Marinelli L. . . . c34017_5lfh stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CXCL12 . c34017_5lfh CXCR4 . c34017_5lfh 'CXCR4 antagonists' . c34017_5lfh Cytokine . c34017_5lfh cancer . c34017_5lfh chemokine . c34017_5lfh 'drug design' . c34017_5lfh 'molecular invasion' . c34017_5lfh stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 c34017_5lfh spectral_peak_list 1 c34017_5lfh stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 50 c34017_5lfh 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 . . 2016-09-02 . original BMRB . c34017_5lfh stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5LFH 'BMRB Entry Tracking System' c34017_5lfh stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID c34017_5lfh _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acs.jmedchem.6b00695 _Citation.PubMed_ID 27571038 _Citation.Full_citation . _Citation.Title ; Exploring the N-terminal region of C-X-C motif chemokine 12 (CXCL12): Identification of plasma-stable cyclic peptides as novel, potent C-X-C chemokine receptor type 4 (CXCR4) antagonists. ; _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 0022-2623 _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 2016 _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. . . . c34017_5lfh 1 2 A. Trotta A. M. . . c34017_5lfh 1 3 D. Brancaccio D. . . . c34017_5lfh 1 4 F. 'Di Leva' F. S. . . c34017_5lfh 1 5 V. 'La Pietra' V. . . . c34017_5lfh 1 6 C. Ierano C. . . . c34017_5lfh 1 7 M. Napolitano M. . . . c34017_5lfh 1 8 L. Portella L. . . . c34017_5lfh 1 9 C. D'Alterio C. . . . c34017_5lfh 1 10 R. Siciliano R. A. . . c34017_5lfh 1 11 D. Sementa D. . . . c34017_5lfh 1 12 S. Tomassi S. . . . c34017_5lfh 1 13 A. Carotenuto A. . . . c34017_5lfh 1 14 E. Novellino E. . . . c34017_5lfh 1 15 S. Scala S. . . . c34017_5lfh 1 16 L. Marinelli L. . . . c34017_5lfh 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID c34017_5lfh _Assembly.ID 1 _Assembly.Name ACE-ARG-ALA-DCY-ARG-PHE-PHE-CYS _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 . . . . . . c34017_5lfh 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID c34017_5lfh _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 ; XRAXRFFC ; _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 . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 930.152 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ACE-ARG-ALA-DCY-ARG-PHE-PHE-CYS _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 . c34017_5lfh 1 2 . ARG . c34017_5lfh 1 3 . ALA . c34017_5lfh 1 4 . DCY . c34017_5lfh 1 5 . ARG . c34017_5lfh 1 6 . PHE . c34017_5lfh 1 7 . PHE . c34017_5lfh 1 8 . CYS . c34017_5lfh 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 c34017_5lfh 1 . ARG 2 2 c34017_5lfh 1 . ALA 3 3 c34017_5lfh 1 . DCY 4 4 c34017_5lfh 1 . ARG 5 5 c34017_5lfh 1 . PHE 6 6 c34017_5lfh 1 . PHE 7 7 c34017_5lfh 1 . CYS 8 8 c34017_5lfh 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 c34017_5lfh _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 . . . . . . . . . . . . . c34017_5lfh 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 c34017_5lfh _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' . . . . . . . . . . . . . . . . c34017_5lfh 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 c34017_5lfh _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 c34017_5lfh ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 c34017_5lfh ACE CC=O SMILES_CANONICAL CACTVS 3.341 c34017_5lfh ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 c34017_5lfh ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 c34017_5lfh ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 c34017_5lfh ACE O=CC SMILES ACDLabs 10.04 c34017_5lfh 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 c34017_5lfh ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 c34017_5lfh 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 . c34017_5lfh ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . c34017_5lfh ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . c34017_5lfh ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . c34017_5lfh ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . c34017_5lfh ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . c34017_5lfh ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . c34017_5lfh 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 . c34017_5lfh ACE 2 . SING C CH3 no N 2 . c34017_5lfh ACE 3 . SING C H no N 3 . c34017_5lfh ACE 4 . SING CH3 H1 no N 4 . c34017_5lfh ACE 5 . SING CH3 H2 no N 5 . c34017_5lfh ACE 6 . SING CH3 H3 no N 6 . c34017_5lfh ACE stop_ save_ save_chem_comp_DCY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DCY _Chem_comp.Entry_ID c34017_5lfh _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 c34017_5lfh DCY C([C@H](C(=O)O)N)S SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 c34017_5lfh 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 c34017_5lfh DCY N[C@H](CS)C(O)=O SMILES_CANONICAL CACTVS 3.341 c34017_5lfh DCY N[CH](CS)C(O)=O SMILES CACTVS 3.341 c34017_5lfh DCY O=C(O)C(N)CS SMILES ACDLabs 10.04 c34017_5lfh DCY XUJNEKJLAYXESH-UWTATZPHSA-N InChIKey InChI 1.03 c34017_5lfh 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 c34017_5lfh DCY D-cysteine 'SYSTEMATIC NAME' ACDLabs 10.04 c34017_5lfh 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 . c34017_5lfh DCY CA CA CA CA . C . . S 0 . . . 1 no no . . . . 9.835 . -9.750 . 23.203 . 0.145 0.444 -0.175 2 . c34017_5lfh DCY C C C C . C . . N 0 . . . 1 no no . . . . 9.754 . -9.262 . 24.656 . -0.113 -0.000 -1.591 3 . c34017_5lfh DCY O O O O . O . . N 0 . . . 1 no no . . . . 9.179 . -8.183 . 24.900 . 0.649 -0.765 -2.133 4 . c34017_5lfh DCY CB CB CB CB . C . . N 0 . . . 1 no no . . . . 10.742 . -8.821 . 22.398 . -0.537 -0.521 0.795 5 . c34017_5lfh DCY SG SG SG SG . S . . N 0 . . . 1 no no . . . . 12.422 . -8.587 . 23.046 . -0.226 0.014 2.500 6 . c34017_5lfh DCY OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 10.282 . -9.969 . 25.533 . -1.190 0.452 -2.251 7 . c34017_5lfh DCY H H H H . H . . N 0 . . . 1 no no . . . . 10.433 . -11.463 . 22.173 . 2.010 1.018 -0.644 8 . c34017_5lfh DCY H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 9.845 . -11.781 . 23.723 . 1.917 -0.491 -0.065 9 . c34017_5lfh DCY HA HA HA HA . H . . N 0 . . . 1 no no . . . . 8.805 . -9.745 . 22.774 . -0.255 1.447 -0.030 10 . c34017_5lfh DCY HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.790 . -9.164 . 21.338 . -1.610 -0.527 0.606 11 . c34017_5lfh DCY HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 10.246 . -7.830 . 22.265 . -0.137 -1.525 0.651 12 . c34017_5lfh DCY HG HG HG HG . H . . N 0 . . . 1 no no . . . . 12.986 . -8.009 . 22.545 . -0.893 -0.942 3.171 13 . c34017_5lfh DCY HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 10.231 . -9.667 . 26.432 . -1.356 0.166 -3.160 14 . c34017_5lfh 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 . c34017_5lfh DCY 2 . SING N H no N 2 . c34017_5lfh DCY 3 . SING N H2 no N 3 . c34017_5lfh DCY 4 . SING CA C no N 4 . c34017_5lfh DCY 5 . SING CA CB no N 5 . c34017_5lfh DCY 6 . SING CA HA no N 6 . c34017_5lfh DCY 7 . DOUB C O no N 7 . c34017_5lfh DCY 8 . SING C OXT no N 8 . c34017_5lfh DCY 9 . SING CB SG no N 9 . c34017_5lfh DCY 10 . SING CB HB2 no N 10 . c34017_5lfh DCY 11 . SING CB HB3 no N 11 . c34017_5lfh DCY 12 . SING SG HG no N 12 . c34017_5lfh DCY 13 . SING OXT HXT no N 13 . c34017_5lfh DCY stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID c34017_5lfh _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details '2 mM PEPTIDE 10, 200 mM deuterated SDS, 10 % deuterated H2O, 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 H2O deuterated . . . . . . 10 . . % . . . . c34017_5lfh 1 2 'PEPTIDE 10' 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . c34017_5lfh 1 3 SDS deuterated . . . . . . 200 . . mM . . . . c34017_5lfh 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 c34017_5lfh _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 c34017_5lfh 1 pH 5.5 . pH c34017_5lfh 1 pressure 1 . atm c34017_5lfh 1 temperature 298 . K c34017_5lfh 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID c34017_5lfh _Software.ID 1 _Software.Name DISCOVER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . c34017_5lfh 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement c34017_5lfh 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID c34017_5lfh _Software.ID 2 _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' . . c34017_5lfh 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' c34017_5lfh 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID c34017_5lfh _Software.ID 3 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . c34017_5lfh 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' c34017_5lfh 3 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 c34017_5lfh _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 c34017_5lfh _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 . . . c34017_5lfh 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 c34017_5lfh _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 '1D 1H' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . c34017_5lfh 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . c34017_5lfh 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . c34017_5lfh 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . c34017_5lfh 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 c34017_5lfh _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 0.0 internal direct 1.0 . . . . . c34017_5lfh 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 c34017_5lfh _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 2 '2D 1H-1H NOESY' . . . c34017_5lfh 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . c34017_5lfh 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.Occupancy _Atom_chem_shift.Resonance_ID _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 2.115 0.000 . . . . . A 1 ACE H1 . c34017_5lfh 1 2 . 1 1 1 1 ACE H2 H 1 2.115 0.000 . . . . . A 1 ACE H2 . c34017_5lfh 1 3 . 1 1 1 1 ACE H3 H 1 2.115 0.000 . . . . . A 1 ACE H3 . c34017_5lfh 1 4 . 1 1 2 2 ARG H H 1 8.140 0.000 . . . . . A 2 ARG H . c34017_5lfh 1 5 . 1 1 2 2 ARG HA H 1 4.218 0.000 . . . . . A 2 ARG HA . c34017_5lfh 1 6 . 1 1 2 2 ARG HB2 H 1 1.838 0.002 . . . . . A 2 ARG HB2 . c34017_5lfh 1 7 . 1 1 2 2 ARG HB3 H 1 1.966 0.000 . . . . . A 2 ARG HB3 . c34017_5lfh 1 8 . 1 1 2 2 ARG HG2 H 1 1.739 0.000 . . . . . A 2 ARG HG2 . c34017_5lfh 1 9 . 1 1 2 2 ARG HG3 H 1 1.739 0.000 . . . . . A 2 ARG HG3 . c34017_5lfh 1 10 . 1 1 2 2 ARG HD2 H 1 3.254 0.001 . . . . . A 2 ARG HD2 . c34017_5lfh 1 11 . 1 1 2 2 ARG HD3 H 1 3.254 0.001 . . . . . A 2 ARG HD3 . c34017_5lfh 1 12 . 1 1 2 2 ARG HE H 1 7.139 0.000 . . . . . A 2 ARG HE . c34017_5lfh 1 13 . 1 1 3 3 ALA H H 1 8.449 0.000 . . . . . A 3 ALA H . c34017_5lfh 1 14 . 1 1 3 3 ALA HA H 1 4.270 0.001 . . . . . A 3 ALA HA . c34017_5lfh 1 15 . 1 1 3 3 ALA HB1 H 1 1.455 0.000 . . . . . A 3 ALA HB1 . c34017_5lfh 1 16 . 1 1 3 3 ALA HB2 H 1 1.455 0.000 . . . . . A 3 ALA HB2 . c34017_5lfh 1 17 . 1 1 3 3 ALA HB3 H 1 1.455 0.000 . . . . . A 3 ALA HB3 . c34017_5lfh 1 18 . 1 1 4 4 DCY H H 1 7.946 0.000 . . . . . A 4 DCY H . c34017_5lfh 1 19 . 1 1 4 4 DCY HA H 1 4.408 0.001 . . . . . A 4 DCY HA . c34017_5lfh 1 20 . 1 1 4 4 DCY HB2 H 1 3.270 0.001 . . . . . A 4 DCY HB2 . c34017_5lfh 1 21 . 1 1 4 4 DCY HB3 H 1 3.170 0.000 . . . . . A 4 DCY HB3 . c34017_5lfh 1 22 . 1 1 5 5 ARG H H 1 8.130 0.000 . . . . . A 5 ARG H . c34017_5lfh 1 23 . 1 1 5 5 ARG HA H 1 4.020 0.000 . . . . . A 5 ARG HA . c34017_5lfh 1 24 . 1 1 5 5 ARG HB2 H 1 1.208 0.000 . . . . . A 5 ARG HB2 . c34017_5lfh 1 25 . 1 1 5 5 ARG HB3 H 1 1.468 0.000 . . . . . A 5 ARG HB3 . c34017_5lfh 1 26 . 1 1 5 5 ARG HG2 H 1 1.054 0.000 . . . . . A 5 ARG HG2 . c34017_5lfh 1 27 . 1 1 5 5 ARG HG3 H 1 1.054 0.000 . . . . . A 5 ARG HG3 . c34017_5lfh 1 28 . 1 1 5 5 ARG HD2 H 1 2.929 0.000 . . . . . A 5 ARG HD2 . c34017_5lfh 1 29 . 1 1 5 5 ARG HD3 H 1 2.929 0.000 . . . . . A 5 ARG HD3 . c34017_5lfh 1 30 . 1 1 5 5 ARG HE H 1 6.968 0.000 . . . . . A 5 ARG HE . c34017_5lfh 1 31 . 1 1 6 6 PHE H H 1 7.987 0.000 . . . . . A 6 PHE H . c34017_5lfh 1 32 . 1 1 6 6 PHE HA H 1 4.534 0.000 . . . . . A 6 PHE HA . c34017_5lfh 1 33 . 1 1 6 6 PHE HB2 H 1 2.651 0.000 . . . . . A 6 PHE HB2 . c34017_5lfh 1 34 . 1 1 6 6 PHE HB3 H 1 2.651 0.000 . . . . . A 6 PHE HB3 . c34017_5lfh 1 35 . 1 1 6 6 PHE HD1 H 1 7.039 0.001 . . . . . A 6 PHE HD1 . c34017_5lfh 1 36 . 1 1 6 6 PHE HD2 H 1 7.039 0.001 . . . . . A 6 PHE HD2 . c34017_5lfh 1 37 . 1 1 6 6 PHE HE1 H 1 7.158 0.000 . . . . . A 6 PHE HE1 . c34017_5lfh 1 38 . 1 1 6 6 PHE HE2 H 1 7.158 0.000 . . . . . A 6 PHE HE2 . c34017_5lfh 1 39 . 1 1 7 7 PHE H H 1 8.226 0.000 . . . . . A 7 PHE H . c34017_5lfh 1 40 . 1 1 7 7 PHE HA H 1 4.518 0.000 . . . . . A 7 PHE HA . c34017_5lfh 1 41 . 1 1 7 7 PHE HB2 H 1 3.046 0.000 . . . . . A 7 PHE HB2 . c34017_5lfh 1 42 . 1 1 7 7 PHE HB3 H 1 3.348 0.002 . . . . . A 7 PHE HB3 . c34017_5lfh 1 43 . 1 1 7 7 PHE HD1 H 1 7.320 0.001 . . . . . A 7 PHE HD1 . c34017_5lfh 1 44 . 1 1 7 7 PHE HD2 H 1 7.320 0.001 . . . . . A 7 PHE HD2 . c34017_5lfh 1 45 . 1 1 7 7 PHE HE1 H 1 7.248 0.000 . . . . . A 7 PHE HE1 . c34017_5lfh 1 46 . 1 1 7 7 PHE HE2 H 1 7.248 0.000 . . . . . A 7 PHE HE2 . c34017_5lfh 1 47 . 1 1 8 8 CYS H H 1 7.920 0.000 . . . . . A 8 CYS H . c34017_5lfh 1 48 . 1 1 8 8 CYS HA H 1 4.734 0.000 . . . . . A 8 CYS HA . c34017_5lfh 1 49 . 1 1 8 8 CYS HB2 H 1 3.122 0.000 . . . . . A 8 CYS HB2 . c34017_5lfh 1 50 . 1 1 8 8 CYS HB3 H 1 3.330 0.000 . . . . . A 8 CYS HB3 . c34017_5lfh 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 c34017_5lfh _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.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #INAME 1 H #INAME 2 H 2 4.270 8.449 1 U 1.255e+05 0.00e+00 - 0 32 30 0 3 1.455 8.449 1 U 1.473e+05 0.00e+00 - 0 33 30 0 8 4.270 7.946 1 U 4.949e+04 0.00e+00 - 0 32 40 0 9 4.408 7.946 1 U 6.290e+04 0.00e+00 - 0 42 40 0 11 4.020 8.130 1 U 5.412e+04 0.00e+00 - 0 51 49 0 12 4.020 7.987 1 U 5.845e+04 0.00e+00 - 0 51 77 0 13 4.534 7.987 1 U 6.635e+04 0.00e+00 - 0 79 77 0 15 4.518 8.226 1 U 6.999e+04 0.00e+00 - 0 102 100 0 19 3.269 7.946 1 U 5.722e+04 0.00e+00 - 0 45 40 0 30 3.170 7.946 1 U 6.873e+04 0.00e+00 - 0 44 40 0 41 1.054 8.130 1 U 1.841e+04 0.00e+00 - 0 59 49 0 57 2.651 7.987 1 U 8.741e+04 0.00e+00 - 0 83 77 0 67 4.534 7.039 1 U 8.767e+04 0.00e+00 - 0 79 84 0 75 3.330 7.920 1 U 3.735e+04 0.00e+00 - 0 128 123 0 76 3.122 7.920 1 U 4.971e+04 0.00e+00 - 0 127 123 0 85 3.346 8.226 1 U 1.178e+04 0.00e+00 - 0 105 100 0 86 3.046 8.226 1 U 2.298e+04 0.00e+00 - 0 104 100 0 120 1.468 7.987 1 U 3.286e+04 0.00e+00 - 0 54 77 0 121 1.208 7.987 1 U 3.318e+04 0.00e+00 - 0 53 77 0 122 1.054 7.987 1 U 7.397e+03 0.00e+00 - 0 59 77 0 123 1.468 7.039 1 U 2.092e+04 0.00e+00 - 0 54 84 0 125 1.054 7.039 1 U 7.963e+03 0.00e+00 - 0 59 84 0 128 1.054 6.968 1 U 3.322e+04 0.00e+00 - 0 59 65 0 137 4.218 8.449 1 U 1.400e+05 0.00e+00 - 0 4 30 0 169 2.651 7.320 1 U 4.326e+04 0.00e+00 - 0 83 107 0 189 4.534 7.158 1 U 1.638e+04 0.00e+00 - 0 79 85 0 190 2.651 7.158 1 U 3.113e+04 0.00e+00 - 0 83 85 0 193 1.468 6.968 1 U 3.131e+04 0.00e+00 - 0 54 65 0 194 1.468 8.130 1 U 9.294e+04 0.00e+00 - 0 54 49 0 195 1.208 8.130 1 U 5.772e+04 0.00e+00 - 0 53 49 0 197 2.929 6.968 1 U 1.114e+05 0.00e+00 - 0 63 65 0 198 3.253 7.139 1 U 9.641e+04 0.00e+00 - 0 16 18 0 204 2.929 7.158 1 U 2.352e+04 0.00e+00 - 0 63 85 0 205 1.208 7.039 1 U 2.118e+04 0.00e+00 - 0 53 84 0 284 3.253 8.449 1 U 9.876e+03 0.00e+00 - 0 16 30 0 295 4.020 7.039 1 U 5.600e+03 0.00e+00 - 0 51 84 0 297 1.468 7.158 1 U 1.216e+04 0.00e+00 - 0 54 85 0 301 1.054 7.158 1 U 9.465e+03 0.00e+00 - 0 59 85 0 303 1.208 7.158 1 U 1.468e+04 0.00e+00 - 0 53 85 0 348 2.929 7.987 1 U 5.938e+03 0.00e+00 - 0 63 77 0 349 2.929 8.130 1 U 1.186e+04 0.00e+00 - 0 63 49 0 451 2.651 7.248 1 U 2.069e+04 0.00e+00 - 0 83 108 0 477 2.651 7.039 1 U 1.684e+05 0.00e+00 - 0 83 84 0 478 2.929 7.039 1 U 1.047e+04 0.00e+00 - 0 63 84 0 537 4.218 8.140 1 U 5.540e+04 0.00e+00 - 0 4 2 0 540 2.115 8.140 1 U 1.260e+05 0.00e+00 - 0 131 2 0 541 1.966 8.140 1 U 4.300e+04 0.00e+00 - 0 7 2 0 542 1.837 8.140 1 U 7.788e+04 0.00e+00 - 0 6 2 0 543 1.739 8.140 1 U 6.897e+04 0.00e+00 - 0 12 2 0 574 4.252 8.395 1 U 1.539e+04 0.00e+00 - 0 0 0 0 581 4.020 7.158 1 U 3.017e+03 0.00e+00 - 0 51 85 0 583 4.218 7.139 1 U 8.556e+03 0.00e+00 - 0 4 18 0 652 4.291 8.328 1 U 3.942e+03 0.00e+00 - 0 0 0 0 677 1.966 8.449 1 U 3.786e+04 0.00e+00 - 0 7 30 0 678 1.837 8.449 1 U 2.648e+04 0.00e+00 - 0 6 30 0 679 1.739 8.449 1 U 1.440e+04 0.00e+00 - 0 12 30 0 685 4.518 7.920 1 U 7.480e+04 0.00e+00 - 0 102 123 0 686 4.734 7.920 1 U 2.751e+04 0.00e+00 - 0 125 123 0 687 4.408 8.130 1 U 2.732e+04 0.00e+00 - 0 42 49 0 690 1.739 7.139 1 U 4.788e+04 0.00e+00 - 0 12 18 0 691 1.837 7.139 1 U 2.682e+04 0.00e+00 - 0 6 18 0 692 1.966 7.139 1 U 3.122e+04 0.00e+00 - 0 7 18 0 693 2.115 7.139 1 U 2.736e+03 0.00e+00 - 0 131 18 0 694 2.115 8.449 1 U 9.022e+03 0.00e+00 - 0 131 30 0 696 1.455 7.946 1 U 4.361e+04 0.00e+00 - 0 33 40 0 697 4.518 7.320 1 U 9.332e+04 0.00e+00 - 0 102 107 0 698 4.518 7.248 1 U 1.986e+04 0.00e+00 - 0 102 108 0 699 3.346 7.320 1 U 7.599e+04 0.00e+00 - 0 105 107 0 700 3.346 7.248 1 U 1.604e+04 0.00e+00 - 0 105 108 0 701 3.046 7.320 1 U 1.023e+05 0.00e+00 - 0 104 107 0 702 3.046 7.248 1 U 2.127e+04 0.00e+00 - 0 104 108 0 703 4.020 6.968 1 U 6.379e+03 0.00e+00 - 0 51 65 0 704 8.449 8.449 1 U 1.364e+06 0.00e+00 - 0 30 30 0 705 8.226 8.226 1 U 3.918e+05 0.00e+00 - 0 100 100 0 706 8.140 8.140 1 U 1.396e+06 0.00e+00 - 0 2 2 0 707 8.130 8.130 1 U 1.396e+06 0.00e+00 - 0 49 49 0 708 7.987 7.987 1 U 8.842e+05 0.00e+00 - 0 77 77 0 709 7.946 7.947 1 U 9.234e+05 0.00e+00 - 0 40 40 0 710 7.920 7.919 1 U 9.419e+05 0.00e+00 - 0 123 123 0 711 7.320 7.325 1 U 4.142e+06 0.00e+00 - 0 107 107 0 712 7.248 7.248 1 U 3.369e+06 0.00e+00 - 0 108 108 0 713 7.158 7.158 1 U 3.167e+06 0.00e+00 - 0 85 85 0 714 7.139 7.139 1 U 3.248e+06 0.00e+00 - 0 18 18 0 715 7.039 7.039 1 U 3.439e+06 0.00e+00 - 0 84 84 0 716 6.968 6.968 1 U 2.001e+06 0.00e+00 - 0 65 65 0 717 8.140 8.449 1 U 4.300e+04 0.00e+00 - 0 2 30 0 719 8.449 8.140 1 U 4.287e+04 0.00e+00 - 0 30 2 0 721 7.946 8.449 1 U 6.781e+04 0.00e+00 - 0 40 30 0 722 8.449 7.946 1 U 6.226e+04 0.00e+00 - 0 30 40 0 723 8.130 7.987 1 U 7.504e+04 0.00e+00 - 0 49 77 0 724 8.130 7.946 1 U 7.108e+04 0.00e+00 - 0 49 40 0 725 8.226 7.987 1 U 3.537e+04 0.00e+00 - 0 100 77 0 726 8.226 7.920 1 U 3.771e+04 0.00e+00 - 0 100 123 0 727 7.920 8.226 1 U 2.567e+04 0.00e+00 - 0 123 100 0 728 7.987 8.226 1 U 2.246e+04 0.00e+00 - 0 77 100 0 729 7.320 8.226 1 U 1.155e+04 0.00e+00 - 0 107 100 0 730 7.320 8.140 1 U 2.174e+03 0.00e+00 - 0 107 2 0 731 7.320 7.987 1 U 3.527e+03 0.00e+00 - 0 107 77 0 732 7.320 7.920 1 U 6.202e+03 0.00e+00 - 0 107 123 0 733 8.226 7.320 1 U 2.597e+04 0.00e+00 - 0 100 107 0 734 8.226 7.039 1 U 1.065e+04 0.00e+00 - 0 100 84 0 735 8.130 7.039 1 U 6.946e+03 0.00e+00 - 0 49 84 0 736 8.130 6.968 1 U 5.166e+03 0.00e+00 - 0 49 65 0 737 7.987 7.039 1 U 2.981e+04 0.00e+00 - 0 77 84 0 738 7.039 8.226 1 U 4.625e+03 0.00e+00 - 0 84 100 0 739 7.039 8.130 1 U 4.939e+03 0.00e+00 - 0 84 49 0 740 7.039 7.987 1 U 2.298e+04 0.00e+00 - 0 84 77 0 743 7.139 7.987 1 U 3.864e+03 0.00e+00 - 0 18 77 0 744 7.139 7.946 1 U 2.900e+03 0.00e+00 - 0 18 40 0 745 8.140 7.139 1 U 8.692e+03 0.00e+00 - 0 2 18 0 746 6.968 8.130 1 U 5.233e+03 0.00e+00 - 0 65 49 0 747 2.651 8.226 1 U 3.709e+04 0.00e+00 - 0 83 100 0 749 1.739 7.946 1 U 7.031e+03 0.00e+00 - 0 12 40 0 750 1.837 7.946 1 U 9.566e+03 0.00e+00 - 0 6 40 0 751 1.966 7.946 1 U 1.784e+04 0.00e+00 - 0 7 40 0 752 2.115 7.946 1 U 4.670e+03 0.00e+00 - 0 131 40 0 753 4.734 4.734 1 U 2.054e+06 0.00e+00 - 0 125 125 0 754 4.534 4.534 1 U 3.649e+05 0.00e+00 - 0 79 79 0 755 4.518 4.518 1 U 3.522e+05 0.00e+00 - 0 102 102 0 756 4.408 4.409 1 U 1.320e+06 0.00e+00 - 0 42 42 0 757 4.270 4.272 1 U 1.992e+06 0.00e+00 - 0 32 32 0 758 4.218 4.218 1 U 1.698e+06 0.00e+00 - 0 4 4 0 759 4.020 4.020 1 U 1.047e+06 0.00e+00 - 0 51 51 0 760 3.346 3.349 1 U 6.671e+05 0.00e+00 - 0 105 105 0 761 3.330 3.330 1 U 6.886e+05 0.00e+00 - 0 128 128 0 762 3.269 3.271 1 U 2.126e+06 0.00e+00 - 0 45 45 0 763 3.253 3.253 1 U 2.255e+06 0.00e+00 - 0 16 16 0 764 3.170 3.170 1 U 6.248e+05 0.00e+00 - 0 44 44 0 765 3.122 3.122 1 U 4.032e+05 0.00e+00 - 0 127 127 0 766 3.046 3.046 1 U 6.417e+05 0.00e+00 - 0 104 104 0 767 2.929 2.929 1 U 2.690e+06 0.00e+00 - 0 63 63 0 768 2.651 2.651 1 U 2.042e+06 0.00e+00 - 0 83 83 0 769 1.054 1.052 1 U 5.497e+05 0.00e+00 - 0 59 59 0 770 1.208 1.208 1 U 3.997e+06 0.00e+00 - 0 53 53 0 771 1.455 1.455 1 U 5.415e+06 0.00e+00 - 0 33 33 0 772 1.468 1.468 1 U 2.915e+06 0.00e+00 - 0 54 54 0 773 1.739 1.739 1 U 8.165e+05 0.00e+00 - 0 12 12 0 774 1.837 1.840 1 U 5.752e+05 0.00e+00 - 0 6 6 0 775 1.966 1.966 1 U 6.283e+05 0.00e+00 - 0 7 7 0 776 2.115 2.115 1 U 7.935e+06 0.00e+00 - 0 131 131 0 792 1.054 2.651 1 U 2.559e+03 0.00e+00 - 0 59 83 0 793 1.208 2.651 1 U 6.540e+03 0.00e+00 - 0 53 83 0 794 1.468 2.651 1 U 7.079e+03 0.00e+00 - 0 54 83 0 795 1.837 2.651 1 U 4.210e+03 0.00e+00 - 0 6 83 0 796 1.966 2.651 1 U 3.218e+03 0.00e+00 - 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0 44 49 0 992 3.253 7.249 1 U 2.128e+03 0.00e+00 - 0 16 108 0 993 3.253 7.323 1 U 6.652e+03 0.00e+00 - 0 16 107 0 994 3.253 7.039 1 U 3.029e+03 0.00e+00 - 0 16 84 0 995 3.253 6.968 1 U 4.022e+03 0.00e+00 - 0 16 65 0 997 1.455 7.322 1 U 5.713e+03 0.00e+00 - 0 33 107 0 998 2.115 7.321 1 U 3.693e+03 0.00e+00 - 0 131 107 0 999 1.739 7.321 1 U 1.807e+03 0.00e+00 - 0 12 107 0 1000 7.987 7.158 1 U 6.846e+03 0.00e+00 - 0 77 85 0 1001 1.363 8.449 1 U 2.087e+03 0.00e+00 - 0 0 30 0 1002 1.179 8.449 1 U 1.807e+03 0.00e+00 - 0 0 30 0 1003 1.367 8.226 1 U 3.722e+03 0.00e+00 - 0 0 100 0 1004 1.209 8.281 1 U 2.917e+03 0.00e+00 - 0 53 0 0 1005 3.046 7.041 1 U 6.958e+03 0.00e+00 - 0 104 84 0 1006 2.115 7.039 1 U 2.555e+03 0.00e+00 - 0 131 84 0 1007 1.966 7.040 1 U 2.068e+03 0.00e+00 - 0 7 84 0 1008 1.837 7.040 1 U 2.025e+03 0.00e+00 - 0 6 84 0 1009 1.739 7.039 1 U 1.858e+03 0.00e+00 - 0 12 84 0 1011 4.268 1.373 1 U 1.057e+04 0.00e+00 - 0 32 0 0 1012 7.139 8.140 1 U 9.260e+03 0.00e+00 - 0 18 2 0 1016 3.260 8.140 1 U 2.902e+04 0.00e+00 - 0 0 2 0 1017 8.449 7.139 1 U 3.439e+03 0.00e+00 - 0 30 18 0 ; loop_ _Spectral_dim.ID _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.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 H . folded 12000 Hz 4.76 . . c34017_5lfh 1 2 H 1 H . folded 12000 Hz 4.76 . . c34017_5lfh 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_3 . . c34017_5lfh 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 c34017_5lfh _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 c34017_5lfh _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 . . . c34017_5lfh 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 . . . . c34017_5lfh 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 -7.983 -2.373 4.000 . . . 1.0 . . . . . . . . . . . . A . 1 ACE C . . . . . . . . . c34017_5lfh 1 . 1 . 2 . 1 1 1 ACE CH3 C -7.557 -3.768 4.415 . . . 1.0 . . . . . . . . . . . . A . 1 ACE CH3 . . . . . . . . . c34017_5lfh 1 . 1 . 3 . 1 1 1 ACE H1 H -6.755 -3.739 5.175 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H1 . . . . . . . . . c34017_5lfh 1 . 1 . 4 . 1 1 1 ACE H2 H -8.409 -4.316 4.856 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H2 . . . . . . . . . c34017_5lfh 1 . 1 . 5 . 1 1 1 ACE H3 H -7.200 -4.360 3.551 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H3 . . . . . . . . . c34017_5lfh 1 . 1 . 6 . 1 1 1 ACE O O -9.122 -1.966 4.231 . . . 1.0 . . . . . . . . . . . . A . 1 ACE O . . . . . . . . . c34017_5lfh 1 . 1 . 7 . 1 1 2 ARG C C -6.695 -0.257 1.342 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . c34017_5lfh 1 . 1 . 8 . 1 1 2 ARG CA C -7.329 -0.314 2.778 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . c34017_5lfh 1 . 1 . 9 . 1 1 2 ARG CB C -6.959 0.769 3.848 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . c34017_5lfh 1 . 1 . 10 . 1 1 2 ARG CD C -7.959 3.088 4.572 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . c34017_5lfh 1 . 1 . 11 . 1 1 2 ARG CG C -7.286 2.242 3.468 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . c34017_5lfh 1 . 1 . 12 . 1 1 2 ARG CZ C -6.250 4.514 5.752 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . c34017_5lfh 1 . 1 . 13 . 1 1 2 ARG H H -6.196 -2.188 3.192 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . c34017_5lfh 1 . 1 . 14 . 1 1 2 ARG HA H -8.418 -0.217 2.589 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . c34017_5lfh 1 . 1 . 15 . 1 1 2 ARG HB2 H -7.495 0.511 4.784 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . c34017_5lfh 1 . 1 . 16 . 1 1 2 ARG HB3 H -5.889 0.685 4.127 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . c34017_5lfh 1 . 1 . 17 . 1 1 2 ARG HD2 H -8.423 3.991 4.129 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . c34017_5lfh 1 . 1 . 18 . 1 1 2 ARG HD3 H -8.832 2.530 4.969 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . c34017_5lfh 1 . 1 . 19 . 1 1 2 ARG HE H -7.075 2.908 6.574 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . c34017_5lfh 1 . 1 . 20 . 1 1 2 ARG HG2 H -6.369 2.750 3.114 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . c34017_5lfh 1 . 1 . 21 . 1 1 2 ARG HG3 H -7.962 2.255 2.590 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . c34017_5lfh 1 . 1 . 22 . 1 1 2 ARG HH11 H -5.021 5.592 6.883 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . c34017_5lfh 1 . 1 . 23 . 1 1 2 ARG HH12 H -5.787 4.127 7.644 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . c34017_5lfh 1 . 1 . 24 . 1 1 2 ARG HH21 H -5.461 6.141 4.871 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . c34017_5lfh 1 . 1 . 25 . 1 1 2 ARG HH22 H -6.613 5.087 3.913 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . c34017_5lfh 1 . 1 . 26 . 1 1 2 ARG N N -7.046 -1.650 3.386 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . c34017_5lfh 1 . 1 . 27 . 1 1 2 ARG NE N -7.049 3.444 5.702 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . c34017_5lfh 1 . 1 . 28 . 1 1 2 ARG NH1 N -5.610 4.757 6.859 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . c34017_5lfh 1 . 1 . 29 . 1 1 2 ARG NH2 N -6.074 5.334 4.744 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . c34017_5lfh 1 . 1 . 30 . 1 1 2 ARG O O -6.997 -1.114 0.506 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . c34017_5lfh 1 . 1 . 31 . 1 1 3 ALA C C -3.657 -0.047 -0.222 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c34017_5lfh 1 . 1 . 32 . 1 1 3 ALA CA C -5.022 0.735 -0.229 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c34017_5lfh 1 . 1 . 33 . 1 1 3 ALA CB C -4.790 2.229 -0.530 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c34017_5lfh 1 . 1 . 34 . 1 1 3 ALA H H -5.663 1.391 1.787 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c34017_5lfh 1 . 1 . 35 . 1 1 3 ALA HA H -5.620 0.313 -1.062 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . c34017_5lfh 1 . 1 . 36 . 1 1 3 ALA HB1 H -4.139 2.715 0.222 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . c34017_5lfh 1 . 1 . 37 . 1 1 3 ALA HB2 H -4.296 2.362 -1.513 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . c34017_5lfh 1 . 1 . 38 . 1 1 3 ALA HB3 H -5.735 2.802 -0.578 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . c34017_5lfh 1 . 1 . 39 . 1 1 3 ALA N N -5.823 0.719 1.033 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c34017_5lfh 1 . 1 . 40 . 1 1 3 ALA O O -2.969 -0.097 -1.243 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c34017_5lfh 1 . 1 . 41 . 1 1 4 . C C -0.666 -0.223 1.013 . . . 1.0 . . . . . . . . . . . . A . 4 DCY C . . . . . . . . . c34017_5lfh 1 . 1 . 42 . 1 1 4 . CA C -1.898 -1.196 1.150 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CA . . . . . . . . . c34017_5lfh 1 . 1 . 43 . 1 1 4 . CB C -1.961 -1.852 2.564 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CB . . . . . . . . . c34017_5lfh 1 . 1 . 44 . 1 1 4 . H H -3.982 -0.635 1.638 . . . 1.0 . . . . . . . . . . . . A . 4 DCY H . . . . . . . . . c34017_5lfh 1 . 1 . 45 . 1 1 4 . HA H -1.754 -1.998 0.400 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HA . . . . . . . . . c34017_5lfh 1 . 1 . 46 . 1 1 4 . HB2 H -1.325 -1.315 3.292 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB2 . . . . . . . . . c34017_5lfh 1 . 1 . 47 . 1 1 4 . HB3 H -2.967 -1.859 3.028 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB3 . . . . . . . . . c34017_5lfh 1 . 1 . 48 . 1 1 4 . N N -3.242 -0.601 0.931 . . . 1.0 . . . . . . . . . . . . A . 4 DCY N . . . . . . . . . c34017_5lfh 1 . 1 . 49 . 1 1 4 . O O 0.395 -0.640 0.550 . . . 1.0 . . . . . . . . . . . . A . 4 DCY O . . . . . . . . . c34017_5lfh 1 . 1 . 50 . 1 1 4 . SG S -1.419 -3.569 2.538 . . . 1.0 . . . . . . . . . . . . A . 4 DCY SG . . . . . . . . . c34017_5lfh 1 . 1 . 51 . 1 1 5 ARG C C 1.085 1.782 3.040 . . . 1.0 . . . . . . . . . . . . A . 5 ARG C . . . . . . . . . c34017_5lfh 1 . 1 . 52 . 1 1 5 ARG CA C 0.365 1.970 1.665 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CA . . . . . . . . . c34017_5lfh 1 . 1 . 53 . 1 1 5 ARG CB C -0.106 3.447 1.483 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CB . . . . . . . . . c34017_5lfh 1 . 1 . 54 . 1 1 5 ARG CD C -0.424 5.459 -0.067 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CD . . . . . . . . . c34017_5lfh 1 . 1 . 55 . 1 1 5 ARG CG C -0.131 3.948 0.022 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CG . . . . . . . . . c34017_5lfh 1 . 1 . 56 . 1 1 5 ARG CZ C -0.960 7.038 -1.942 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CZ . . . . . . . . . c34017_5lfh 1 . 1 . 57 . 1 1 5 ARG H H -1.756 1.272 1.726 . . . 1.0 . . . . . . . . . . . . A . 5 ARG H . . . . . . . . . c34017_5lfh 1 . 1 . 58 . 1 1 5 ARG HA H 1.141 1.762 0.899 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HA . . . . . . . . . c34017_5lfh 1 . 1 . 59 . 1 1 5 ARG HB2 H -1.102 3.592 1.946 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB2 . . . . . . . . . c34017_5lfh 1 . 1 . 60 . 1 1 5 ARG HB3 H 0.558 4.121 2.064 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB3 . . . . . . . . . c34017_5lfh 1 . 1 . 61 . 1 1 5 ARG HD2 H -1.213 5.748 0.660 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD2 . . . . . . . . . c34017_5lfh 1 . 1 . 62 . 1 1 5 ARG HD3 H 0.486 6.017 0.233 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD3 . . . . . . . . . c34017_5lfh 1 . 1 . 63 . 1 1 5 ARG HE H -1.238 5.079 -2.064 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HE . . . . . . . . . c34017_5lfh 1 . 1 . 64 . 1 1 5 ARG HG2 H 0.849 3.747 -0.459 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG2 . . . . . . . . . c34017_5lfh 1 . 1 . 65 . 1 1 5 ARG HG3 H -0.865 3.347 -0.548 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG3 . . . . . . . . . c34017_5lfh 1 . 1 . 66 . 1 1 5 ARG HH11 H -1.594 8.140 -3.471 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH11 . . . . . . . . . c34017_5lfh 1 . 1 . 67 . 1 1 5 ARG HH12 H -1.879 6.346 -3.562 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH12 . . . . . . . . . c34017_5lfh 1 . 1 . 68 . 1 1 5 ARG HH21 H -0.604 9.011 -1.800 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH21 . . . . . . . . . c34017_5lfh 1 . 1 . 69 . 1 1 5 ARG HH22 H -0.058 7.923 -0.436 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH22 . . . . . . . . . c34017_5lfh 1 . 1 . 70 . 1 1 5 ARG N N -0.793 1.045 1.459 . . . 1.0 . . . . . . . . . . . . A . 5 ARG N . . . . . . . . . c34017_5lfh 1 . 1 . 71 . 1 1 5 ARG NE N -0.869 5.805 -1.444 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NE . . . . . . . . . c34017_5lfh 1 . 1 . 72 . 1 1 5 ARG NH1 N -1.521 7.189 -3.108 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH1 . . . . . . . . . c34017_5lfh 1 . 1 . 73 . 1 1 5 ARG NH2 N -0.515 8.108 -1.330 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH2 . . . . . . . . . c34017_5lfh 1 . 1 . 74 . 1 1 5 ARG O O 2.314 1.713 3.083 . . . 1.0 . . . . . . . . . . . . A . 5 ARG O . . . . . . . . . c34017_5lfh 1 . 1 . 75 . 1 1 6 PHE C C 0.846 0.214 6.106 . . . 1.0 . . . . . . . . . . . . A . 6 PHE C . . . . . . . . . c34017_5lfh 1 . 1 . 76 . 1 1 6 PHE CA C 0.882 1.667 5.533 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CA . . . . . . . . . c34017_5lfh 1 . 1 . 77 . 1 1 6 PHE CB C 0.156 2.687 6.463 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CB . . . . . . . . . c34017_5lfh 1 . 1 . 78 . 1 1 6 PHE CD1 C -0.909 4.697 5.312 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD1 . . . . . . . . . c34017_5lfh 1 . 1 . 79 . 1 1 6 PHE CD2 C 1.346 4.928 6.150 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD2 . . . . . . . . . c34017_5lfh 1 . 1 . 80 . 1 1 6 PHE CE1 C -0.842 5.981 4.777 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE1 . . . . . . . . . c34017_5lfh 1 . 1 . 81 . 1 1 6 PHE CE2 C 1.408 6.214 5.617 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE2 . . . . . . . . . c34017_5lfh 1 . 1 . 82 . 1 1 6 PHE CG C 0.188 4.159 5.996 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CG . . . . . . . . . c34017_5lfh 1 . 1 . 83 . 1 1 6 PHE CZ C 0.318 6.738 4.929 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CZ . . . . . . . . . c34017_5lfh 1 . 1 . 84 . 1 1 6 PHE H H -0.677 1.816 3.959 . . . 1.0 . . . . . . . . . . . . A . 6 PHE H . . . . . . . . . c34017_5lfh 1 . 1 . 85 . 1 1 6 PHE HA H 1.954 1.956 5.523 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HA . . . . . . . . . c34017_5lfh 1 . 1 . 86 . 1 1 6 PHE HB2 H -0.891 2.365 6.628 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB2 . . . . . . . . . c34017_5lfh 1 . 1 . 87 . 1 1 6 PHE HB3 H 0.605 2.631 7.473 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB3 . . . . . . . . . c34017_5lfh 1 . 1 . 88 . 1 1 6 PHE HD1 H -1.803 4.108 5.165 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD1 . . . . . . . . . c34017_5lfh 1 . 1 . 89 . 1 1 6 PHE HD2 H 2.209 4.522 6.657 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD2 . . . . . . . . . c34017_5lfh 1 . 1 . 90 . 1 1 6 PHE HE1 H -1.682 6.387 4.233 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE1 . . . . . . . . . c34017_5lfh 1 . 1 . 91 . 1 1 6 PHE HE2 H 2.310 6.800 5.728 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE2 . . . . . . . . . c34017_5lfh 1 . 1 . 92 . 1 1 6 PHE HZ H 0.373 7.732 4.509 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HZ . . . . . . . . . c34017_5lfh 1 . 1 . 93 . 1 1 6 PHE N N 0.327 1.753 4.148 . . . 1.0 . . . . . . . . . . . . A . 6 PHE N . . . . . . . . . c34017_5lfh 1 . 1 . 94 . 1 1 6 PHE O O 1.829 -0.235 6.696 . . . 1.0 . . . . . . . . . . . . A . 6 PHE O . . . . . . . . . c34017_5lfh 1 . 1 . 95 . 1 1 7 PHE C C 0.106 -3.064 5.494 . . . 1.0 . . . . . . . . . . . . A . 7 PHE C . . . . . . . . . c34017_5lfh 1 . 1 . 96 . 1 1 7 PHE CA C -0.432 -1.917 6.448 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CA . . . . . . . . . c34017_5lfh 1 . 1 . 97 . 1 1 7 PHE CB C -1.944 -2.097 6.832 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CB . . . . . . . . . c34017_5lfh 1 . 1 . 98 . 1 1 7 PHE CD1 C -2.107 -0.197 8.583 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CD1 . . . . . . . . . c34017_5lfh 1 . 1 . 99 . 1 1 7 PHE CD2 C -4.045 -0.705 7.238 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CD2 . . . . . . . . . c34017_5lfh 1 . 1 . 100 . 1 1 7 PHE CE1 C -2.791 0.870 9.163 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CE1 . . . . . . . . . c34017_5lfh 1 . 1 . 101 . 1 1 7 PHE CE2 C -4.735 0.351 7.831 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CE2 . . . . . . . . . c34017_5lfh 1 . 1 . 102 . 1 1 7 PHE CG C -2.720 -0.981 7.596 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CG . . . . . . . . . c34017_5lfh 1 . 1 . 103 . 1 1 7 PHE CZ C -4.103 1.143 8.787 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CZ . . . . . . . . . c34017_5lfh 1 . 1 . 104 . 1 1 7 PHE H H -1.047 -0.012 5.511 . . . 1.0 . . . . . . . . . . . . A . 7 PHE H . . . . . . . . . c34017_5lfh 1 . 1 . 105 . 1 1 7 PHE HA H 0.148 -2.023 7.388 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HA . . . . . . . . . c34017_5lfh 1 . 1 . 106 . 1 1 7 PHE HB2 H -2.491 -2.335 5.900 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HB2 . . . . . . . . . c34017_5lfh 1 . 1 . 107 . 1 1 7 PHE HB3 H -2.037 -3.025 7.427 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HB3 . . . . . . . . . c34017_5lfh 1 . 1 . 108 . 1 1 7 PHE HD1 H -1.083 -0.382 8.873 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HD1 . . . . . . . . . c34017_5lfh 1 . 1 . 109 . 1 1 7 PHE HD2 H -4.549 -1.306 6.494 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HD2 . . . . . . . . . c34017_5lfh 1 . 1 . 110 . 1 1 7 PHE HE1 H -2.300 1.489 9.902 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HE1 . . . . . . . . . c34017_5lfh 1 . 1 . 111 . 1 1 7 PHE HE2 H -5.759 0.548 7.554 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HE2 . . . . . . . . . c34017_5lfh 1 . 1 . 112 . 1 1 7 PHE HZ H -4.633 1.963 9.248 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HZ . . . . . . . . . c34017_5lfh 1 . 1 . 113 . 1 1 7 PHE N N -0.266 -0.526 5.924 . . . 1.0 . . . . . . . . . . . . A . 7 PHE N . . . . . . . . . c34017_5lfh 1 . 1 . 114 . 1 1 7 PHE O O -0.362 -4.202 5.569 . . . 1.0 . . . . . . . . . . . . A . 7 PHE O . . . . . . . . . c34017_5lfh 1 . 1 . 115 . 1 1 8 CYS C C 3.250 -3.965 4.129 . . . 1.0 . . . . . . . . . . . . A . 8 CYS C . . . . . . . . . c34017_5lfh 1 . 1 . 116 . 1 1 8 CYS CA C 1.763 -3.758 3.724 . . . 1.0 . . . . . . . . . . . . A . 8 CYS CA . . . . . . . . . c34017_5lfh 1 . 1 . 117 . 1 1 8 CYS CB C 1.687 -3.231 2.267 . . . 1.0 . . . . . . . . . . . . A . 8 CYS CB . . . . . . . . . c34017_5lfh 1 . 1 . 118 . 1 1 8 CYS H H 1.462 -1.824 4.736 . . . 1.0 . . . . . . . . . . . . A . 8 CYS H . . . . . . . . . c34017_5lfh 1 . 1 . 119 . 1 1 8 CYS HA H 1.268 -4.749 3.768 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HA . . . . . . . . . c34017_5lfh 1 . 1 . 120 . 1 1 8 CYS HB2 H 1.756 -2.127 2.215 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HB2 . . . . . . . . . c34017_5lfh 1 . 1 . 121 . 1 1 8 CYS HB3 H 2.533 -3.595 1.655 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HB3 . . . . . . . . . c34017_5lfh 1 . 1 . 122 . 1 1 8 CYS N N 1.094 -2.774 4.619 . . . 1.0 . . . . . . . . . . . . A . 8 CYS N . . . . . . . . . c34017_5lfh 1 . 1 . 123 . 1 1 8 CYS O O 3.977 -3.060 4.828 . . . 1.0 . . . . . . . . . . . . A . 8 CYS O . . . . . . . . . c34017_5lfh 1 . 1 . 124 . 1 1 8 CYS OXT O 3.736 -5.164 3.700 . . . 1.0 . . . . . . . . . . . . A . 8 CYS OXT . . . . . . . . . c34017_5lfh 1 . 1 . 125 . 1 1 8 CYS SG S 0.202 -3.768 1.397 . . . 1.0 . . . . . . . . . . . . A . 8 CYS SG . . . . . . . . . c34017_5lfh 1 . 2 . 126 . 1 1 1 ACE C C -8.028 -2.365 3.908 . . . 1.0 . . . . . . . . . . . . A . 1 ACE C . . . . . . . . . c34017_5lfh 1 . 2 . 127 . 1 1 1 ACE CH3 C -7.628 -3.764 4.340 . . . 1.0 . . . . . . . . . . . . A . 1 ACE CH3 . . . . . . . . . c34017_5lfh 1 . 2 . 128 . 1 1 1 ACE H1 H -7.007 -4.279 3.584 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H1 . . . . . . . . . c34017_5lfh 1 . 2 . 129 . 1 1 1 ACE H2 H -7.071 -3.741 5.292 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H2 . . . . . . . . . c34017_5lfh 1 . 2 . 130 . 1 1 1 ACE H3 H -8.526 -4.390 4.499 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H3 . . . . . . . . . c34017_5lfh 1 . 2 . 131 . 1 1 1 ACE O O -9.182 -1.962 4.055 . . . 1.0 . . . . . . . . . . . . A . 1 ACE O . . . . . . . . . c34017_5lfh 1 . 2 . 132 . 1 1 2 ARG C C -6.729 -0.185 1.373 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . c34017_5lfh 1 . 2 . 133 . 1 1 2 ARG CA C -7.258 -0.251 2.853 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . c34017_5lfh 1 . 2 . 134 . 1 1 2 ARG CB C -6.666 0.725 3.925 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . c34017_5lfh 1 . 2 . 135 . 1 1 2 ARG CD C -8.122 2.847 4.481 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . c34017_5lfh 1 . 2 . 136 . 1 1 2 ARG CG C -6.919 2.248 3.726 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . c34017_5lfh 1 . 2 . 137 . 1 1 2 ARG CZ C -10.623 2.780 4.332 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . c34017_5lfh 1 . 2 . 138 . 1 1 2 ARG H H -6.169 -2.149 3.284 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . c34017_5lfh 1 . 2 . 139 . 1 1 2 ARG HA H -8.341 -0.044 2.768 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . c34017_5lfh 1 . 2 . 140 . 1 1 2 ARG HB2 H -7.033 0.439 4.932 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . c34017_5lfh 1 . 2 . 141 . 1 1 2 ARG HB3 H -5.573 0.550 3.992 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . c34017_5lfh 1 . 2 . 142 . 1 1 2 ARG HD2 H -8.065 2.567 5.553 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . c34017_5lfh 1 . 2 . 143 . 1 1 2 ARG HD3 H -8.036 3.954 4.450 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . c34017_5lfh 1 . 2 . 144 . 1 1 2 ARG HE H -9.444 1.804 3.071 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . c34017_5lfh 1 . 2 . 145 . 1 1 2 ARG HG2 H -6.019 2.782 4.090 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . c34017_5lfh 1 . 2 . 146 . 1 1 2 ARG HG3 H -6.975 2.527 2.657 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . c34017_5lfh 1 . 2 . 147 . 1 1 2 ARG HH11 H -12.585 2.593 4.081 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . c34017_5lfh 1 . 2 . 148 . 1 1 2 ARG HH12 H -11.508 1.685 2.929 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . c34017_5lfh 1 . 2 . 149 . 1 1 2 ARG HH21 H -11.766 3.797 5.640 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . c34017_5lfh 1 . 2 . 150 . 1 1 2 ARG HH22 H -9.946 3.907 5.791 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . c34017_5lfh 1 . 2 . 151 . 1 1 2 ARG N N -7.045 -1.629 3.388 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . c34017_5lfh 1 . 2 . 152 . 1 1 2 ARG NE N -9.419 2.427 3.882 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . c34017_5lfh 1 . 2 . 153 . 1 1 2 ARG NH1 N -11.672 2.313 3.719 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . c34017_5lfh 1 . 2 . 154 . 1 1 2 ARG NH2 N -10.809 3.576 5.357 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . c34017_5lfh 1 . 2 . 155 . 1 1 2 ARG O O -7.174 -0.962 0.527 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . c34017_5lfh 1 . 2 . 156 . 1 1 3 ALA C C -3.654 -0.090 -0.231 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c34017_5lfh 1 . 2 . 157 . 1 1 3 ALA CA C -5.022 0.687 -0.237 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c34017_5lfh 1 . 2 . 158 . 1 1 3 ALA CB C -4.801 2.175 -0.581 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c34017_5lfh 1 . 2 . 159 . 1 1 3 ALA H H -5.517 1.336 1.816 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c34017_5lfh 1 . 2 . 160 . 1 1 3 ALA HA H -5.635 0.240 -1.044 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . c34017_5lfh 1 . 2 . 161 . 1 1 3 ALA HB1 H -4.159 2.690 0.159 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . c34017_5lfh 1 . 2 . 162 . 1 1 3 ALA HB2 H -4.304 2.288 -1.564 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . c34017_5lfh 1 . 2 . 163 . 1 1 3 ALA HB3 H -5.751 2.738 -0.647 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . c34017_5lfh 1 . 2 . 164 . 1 1 3 ALA N N -5.785 0.714 1.048 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c34017_5lfh 1 . 2 . 165 . 1 1 3 ALA O O -2.958 -0.125 -1.248 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c34017_5lfh 1 . 2 . 166 . 1 1 4 . C C -0.671 -0.223 1.011 . . . 1.0 . . . . . . . . . . . . A . 4 DCY C . . . . . . . . . c34017_5lfh 1 . 2 . 167 . 1 1 4 . CA C -1.883 -1.219 1.149 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CA . . . . . . . . . c34017_5lfh 1 . 2 . 168 . 1 1 4 . CB C -1.936 -1.865 2.567 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CB . . . . . . . . . c34017_5lfh 1 . 2 . 169 . 1 1 4 . H H -3.981 -0.701 1.624 . . . 1.0 . . . . . . . . . . . . A . 4 DCY H . . . . . . . . . c34017_5lfh 1 . 2 . 170 . 1 1 4 . HA H -1.719 -2.023 0.405 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HA . . . . . . . . . c34017_5lfh 1 . 2 . 171 . 1 1 4 . HB2 H -1.277 -1.335 3.280 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB2 . . . . . . . . . c34017_5lfh 1 . 2 . 172 . 1 1 4 . HB3 H -2.932 -1.847 3.051 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB3 . . . . . . . . . c34017_5lfh 1 . 2 . 173 . 1 1 4 . N N -3.242 -0.659 0.917 . . . 1.0 . . . . . . . . . . . . A . 4 DCY N . . . . . . . . . c34017_5lfh 1 . 2 . 174 . 1 1 4 . O O 0.397 -0.622 0.547 . . . 1.0 . . . . . . . . . . . . A . 4 DCY O . . . . . . . . . c34017_5lfh 1 . 2 . 175 . 1 1 4 . SG S -1.419 -3.592 2.549 . . . 1.0 . . . . . . . . . . . . A . 4 DCY SG . . . . . . . . . c34017_5lfh 1 . 2 . 176 . 1 1 5 ARG C C 1.055 1.778 3.044 . . . 1.0 . . . . . . . . . . . . A . 5 ARG C . . . . . . . . . c34017_5lfh 1 . 2 . 177 . 1 1 5 ARG CA C 0.327 1.979 1.674 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CA . . . . . . . . . c34017_5lfh 1 . 2 . 178 . 1 1 5 ARG CB C -0.160 3.452 1.509 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CB . . . . . . . . . c34017_5lfh 1 . 2 . 179 . 1 1 5 ARG CD C -0.490 5.478 -0.024 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CD . . . . . . . . . c34017_5lfh 1 . 2 . 180 . 1 1 5 ARG CG C -0.173 3.970 0.053 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CG . . . . . . . . . c34017_5lfh 1 . 2 . 181 . 1 1 5 ARG CZ C -1.033 7.060 -1.895 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CZ . . . . . . . . . c34017_5lfh 1 . 2 . 182 . 1 1 5 ARG H H -1.780 1.247 1.745 . . . 1.0 . . . . . . . . . . . . A . 5 ARG H . . . . . . . . . c34017_5lfh 1 . 2 . 183 . 1 1 5 ARG HA H 1.103 1.788 0.905 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HA . . . . . . . . . c34017_5lfh 1 . 2 . 184 . 1 1 5 ARG HB2 H -1.165 3.580 1.961 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB2 . . . . . . . . . c34017_5lfh 1 . 2 . 185 . 1 1 5 ARG HB3 H 0.485 4.127 2.107 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB3 . . . . . . . . . c34017_5lfh 1 . 2 . 186 . 1 1 5 ARG HD2 H -1.289 5.747 0.700 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD2 . . . . . . . . . c34017_5lfh 1 . 2 . 187 . 1 1 5 ARG HD3 H 0.410 6.049 0.286 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD3 . . . . . . . . . c34017_5lfh 1 . 2 . 188 . 1 1 5 ARG HE H -1.292 5.099 -2.025 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HE . . . . . . . . . c34017_5lfh 1 . 2 . 189 . 1 1 5 ARG HG2 H 0.816 3.792 -0.416 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG2 . . . . . . . . . c34017_5lfh 1 . 2 . 190 . 1 1 5 ARG HG3 H -0.889 3.363 -0.534 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG3 . . . . . . . . . c34017_5lfh 1 . 2 . 191 . 1 1 5 ARG HH11 H -1.671 8.162 -3.423 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH11 . . . . . . . . . c34017_5lfh 1 . 2 . 192 . 1 1 5 ARG HH12 H -1.936 6.364 -3.521 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH12 . . . . . . . . . c34017_5lfh 1 . 2 . 193 . 1 1 5 ARG HH21 H -0.701 9.036 -1.740 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH21 . . . . . . . . . c34017_5lfh 1 . 2 . 194 . 1 1 5 ARG HH22 H -0.152 7.947 -0.377 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH22 . . . . . . . . . c34017_5lfh 1 . 2 . 195 . 1 1 5 ARG N N -0.818 1.039 1.463 . . . 1.0 . . . . . . . . . . . . A . 5 ARG N . . . . . . . . . c34017_5lfh 1 . 2 . 196 . 1 1 5 ARG NE N -0.931 5.826 -1.402 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NE . . . . . . . . . c34017_5lfh 1 . 2 . 197 . 1 1 5 ARG NH1 N -1.589 7.209 -3.063 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH1 . . . . . . . . . c34017_5lfh 1 . 2 . 198 . 1 1 5 ARG NH2 N -0.602 8.132 -1.276 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH2 . . . . . . . . . c34017_5lfh 1 . 2 . 199 . 1 1 5 ARG O O 2.282 1.680 3.078 . . . 1.0 . . . . . . . . . . . . A . 5 ARG O . . . . . . . . . c34017_5lfh 1 . 2 . 200 . 1 1 6 PHE C C 0.851 0.203 6.097 . . . 1.0 . . . . . . . . . . . . A . 6 PHE C . . . . . . . . . c34017_5lfh 1 . 2 . 201 . 1 1 6 PHE CA C 0.878 1.662 5.537 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CA . . . . . . . . . c34017_5lfh 1 . 2 . 202 . 1 1 6 PHE CB C 0.163 2.674 6.487 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CB . . . . . . . . . c34017_5lfh 1 . 2 . 203 . 1 1 6 PHE CD1 C -0.968 4.708 5.448 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD1 . . . . . . . . . c34017_5lfh 1 . 2 . 204 . 1 1 6 PHE CD2 C 1.359 4.896 6.073 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD2 . . . . . . . . . c34017_5lfh 1 . 2 . 205 . 1 1 6 PHE CE1 C -0.929 5.994 4.912 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE1 . . . . . . . . . c34017_5lfh 1 . 2 . 206 . 1 1 6 PHE CE2 C 1.395 6.183 5.539 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE2 . . . . . . . . . c34017_5lfh 1 . 2 . 207 . 1 1 6 PHE CG C 0.178 4.147 6.025 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CG . . . . . . . . . c34017_5lfh 1 . 2 . 208 . 1 1 6 PHE CZ C 0.253 6.729 4.956 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CZ . . . . . . . . . c34017_5lfh 1 . 2 . 209 . 1 1 6 PHE H H -0.694 1.884 3.988 . . . 1.0 . . . . . . . . . . . . A . 6 PHE H . . . . . . . . . c34017_5lfh 1 . 2 . 210 . 1 1 6 PHE HA H 1.948 1.952 5.517 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HA . . . . . . . . . c34017_5lfh 1 . 2 . 211 . 1 1 6 PHE HB2 H -0.877 2.343 6.673 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB2 . . . . . . . . . c34017_5lfh 1 . 2 . 212 . 1 1 6 PHE HB3 H 0.635 2.619 7.488 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB3 . . . . . . . . . c34017_5lfh 1 . 2 . 213 . 1 1 6 PHE HD1 H -1.885 4.139 5.389 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD1 . . . . . . . . . c34017_5lfh 1 . 2 . 214 . 1 1 6 PHE HD2 H 2.257 4.473 6.498 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD2 . . . . . . . . . c34017_5lfh 1 . 2 . 215 . 1 1 6 PHE HE1 H -1.812 6.417 4.460 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE1 . . . . . . . . . c34017_5lfh 1 . 2 . 216 . 1 1 6 PHE HE2 H 2.313 6.753 5.565 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE2 . . . . . . . . . c34017_5lfh 1 . 2 . 217 . 1 1 6 PHE HZ H 0.286 7.724 4.537 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HZ . . . . . . . . . c34017_5lfh 1 . 2 . 218 . 1 1 6 PHE N N 0.306 1.764 4.159 . . . 1.0 . . . . . . . . . . . . A . 6 PHE N . . . . . . . . . c34017_5lfh 1 . 2 . 219 . 1 1 6 PHE O O 1.841 -0.248 6.675 . . . 1.0 . . . . . . . . . . . . A . 6 PHE O . . . . . . . . . c34017_5lfh 1 . 2 . 220 . 1 1 7 PHE C C 0.138 -3.079 5.493 . . . 1.0 . . . . . . . . . . . . A . 7 PHE C . . . . . . . . . c34017_5lfh 1 . 2 . 221 . 1 1 7 PHE CA C -0.415 -1.934 6.438 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CA . . . . . . . . . c34017_5lfh 1 . 2 . 222 . 1 1 7 PHE CB C -1.925 -2.133 6.818 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CB . . . . . . . . . c34017_5lfh 1 . 2 . 223 . 1 1 7 PHE CD1 C -4.050 -0.790 7.246 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CD1 . . . . . . . . . c34017_5lfh 1 . 2 . 224 . 1 1 7 PHE CD2 C -2.106 -0.226 8.561 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CD2 . . . . . . . . . c34017_5lfh 1 . 2 . 225 . 1 1 7 PHE CE1 C -4.754 0.258 7.838 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CE1 . . . . . . . . . c34017_5lfh 1 . 2 . 226 . 1 1 7 PHE CE2 C -2.805 0.833 9.138 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CE2 . . . . . . . . . c34017_5lfh 1 . 2 . 227 . 1 1 7 PHE CG C -2.715 -1.033 7.587 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CG . . . . . . . . . c34017_5lfh 1 . 2 . 228 . 1 1 7 PHE CZ C -4.126 1.073 8.775 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CZ . . . . . . . . . c34017_5lfh 1 . 2 . 229 . 1 1 7 PHE H H -1.046 -0.025 5.516 . . . 1.0 . . . . . . . . . . . . A . 7 PHE H . . . . . . . . . c34017_5lfh 1 . 2 . 230 . 1 1 7 PHE HA H 0.162 -2.034 7.381 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HA . . . . . . . . . c34017_5lfh 1 . 2 . 231 . 1 1 7 PHE HB2 H -2.468 -2.369 5.882 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HB2 . . . . . . . . . c34017_5lfh 1 . 2 . 232 . 1 1 7 PHE HB3 H -2.009 -3.067 7.407 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HB3 . . . . . . . . . c34017_5lfh 1 . 2 . 233 . 1 1 7 PHE HD1 H -4.551 -1.407 6.513 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HD1 . . . . . . . . . c34017_5lfh 1 . 2 . 234 . 1 1 7 PHE HD2 H -1.075 -0.385 8.838 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HD2 . . . . . . . . . c34017_5lfh 1 . 2 . 235 . 1 1 7 PHE HE1 H -5.784 0.440 7.570 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HE1 . . . . . . . . . c34017_5lfh 1 . 2 . 236 . 1 1 7 PHE HE2 H -2.317 1.472 9.862 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HE2 . . . . . . . . . c34017_5lfh 1 . 2 . 237 . 1 1 7 PHE HZ H -4.667 1.895 9.225 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HZ . . . . . . . . . c34017_5lfh 1 . 2 . 238 . 1 1 7 PHE N N -0.258 -0.541 5.917 . . . 1.0 . . . . . . . . . . . . A . 7 PHE N . . . . . . . . . c34017_5lfh 1 . 2 . 239 . 1 1 7 PHE O O -0.284 -4.232 5.613 . . . 1.0 . . . . . . . . . . . . A . 7 PHE O . . . . . . . . . c34017_5lfh 1 . 2 . 240 . 1 1 8 CYS C C 3.252 -3.887 4.180 . . . 1.0 . . . . . . . . . . . . A . 8 CYS C . . . . . . . . . c34017_5lfh 1 . 2 . 241 . 1 1 8 CYS CA C 1.776 -3.768 3.712 . . . 1.0 . . . . . . . . . . . . A . 8 CYS CA . . . . . . . . . c34017_5lfh 1 . 2 . 242 . 1 1 8 CYS CB C 1.694 -3.294 2.239 . . . 1.0 . . . . . . . . . . . . A . 8 CYS CB . . . . . . . . . c34017_5lfh 1 . 2 . 243 . 1 1 8 CYS H H 1.396 -1.801 4.632 . . . 1.0 . . . . . . . . . . . . A . 8 CYS H . . . . . . . . . c34017_5lfh 1 . 2 . 244 . 1 1 8 CYS HA H 1.312 -4.772 3.782 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HA . . . . . . . . . c34017_5lfh 1 . 2 . 245 . 1 1 8 CYS HB2 H 1.787 -2.195 2.149 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HB2 . . . . . . . . . c34017_5lfh 1 . 2 . 246 . 1 1 8 CYS HB3 H 2.534 -3.699 1.642 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HB3 . . . . . . . . . c34017_5lfh 1 . 2 . 247 . 1 1 8 CYS N N 1.085 -2.779 4.578 . . . 1.0 . . . . . . . . . . . . A . 8 CYS N . . . . . . . . . c34017_5lfh 1 . 2 . 248 . 1 1 8 CYS O O 4.195 -2.944 3.937 . . . 1.0 . . . . . . . . . . . . A . 8 CYS O . . . . . . . . . c34017_5lfh 1 . 2 . 249 . 1 1 8 CYS OXT O 3.496 -5.040 4.861 . . . 1.0 . . . . . . . . . . . . A . 8 CYS OXT . . . . . . . . . c34017_5lfh 1 . 2 . 250 . 1 1 8 CYS SG S 0.191 -3.826 1.395 . . . 1.0 . . . . . . . . . . . . A . 8 CYS SG . . . . . . . . . c34017_5lfh 1 . 3 . 251 . 1 1 1 ACE C C -8.017 -2.353 3.941 . . . 1.0 . . . . . . . . . . . . A . 1 ACE C . . . . . . . . . c34017_5lfh 1 . 3 . 252 . 1 1 1 ACE CH3 C -7.643 -3.759 4.382 . . . 1.0 . . . . . . . . . . . . A . 1 ACE CH3 . . . . . . . . . c34017_5lfh 1 . 3 . 253 . 1 1 1 ACE H1 H -6.619 -4.066 4.102 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H1 . . . . . . . . . c34017_5lfh 1 . 3 . 254 . 1 1 1 ACE H2 H -7.728 -3.847 5.480 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H2 . . . . . . . . . c34017_5lfh 1 . 3 . 255 . 1 1 1 ACE H3 H -8.340 -4.492 3.940 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H3 . . . . . . . . . c34017_5lfh 1 . 3 . 256 . 1 1 1 ACE O O -9.155 -1.924 4.126 . . . 1.0 . . . . . . . . . . . . A . 1 ACE O . . . . . . . . . c34017_5lfh 1 . 3 . 257 . 1 1 2 ARG C C -6.727 -0.220 1.336 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . c34017_5lfh 1 . 3 . 258 . 1 1 2 ARG CA C -7.257 -0.270 2.816 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . c34017_5lfh 1 . 3 . 259 . 1 1 2 ARG CB C -6.659 0.717 3.875 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . c34017_5lfh 1 . 3 . 260 . 1 1 2 ARG CD C -8.085 2.828 4.522 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . c34017_5lfh 1 . 3 . 261 . 1 1 2 ARG CG C -6.943 2.235 3.674 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . c34017_5lfh 1 . 3 . 262 . 1 1 2 ARG CZ C -10.574 2.579 4.680 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . c34017_5lfh 1 . 3 . 263 . 1 1 2 ARG H H -6.184 -2.179 3.226 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . c34017_5lfh 1 . 3 . 264 . 1 1 2 ARG HA H -8.341 -0.062 2.730 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . c34017_5lfh 1 . 3 . 265 . 1 1 2 ARG HB2 H -7.001 0.428 4.890 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . c34017_5lfh 1 . 3 . 266 . 1 1 2 ARG HB3 H -5.563 0.559 3.923 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . c34017_5lfh 1 . 3 . 267 . 1 1 2 ARG HD2 H -7.911 2.585 5.591 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . c34017_5lfh 1 . 3 . 268 . 1 1 2 ARG HD3 H -8.040 3.936 4.452 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . c34017_5lfh 1 . 3 . 269 . 1 1 2 ARG HE H -9.502 1.771 3.221 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . c34017_5lfh 1 . 3 . 270 . 1 1 2 ARG HG2 H -6.021 2.788 3.945 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . c34017_5lfh 1 . 3 . 271 . 1 1 2 ARG HG3 H -7.101 2.495 2.609 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . c34017_5lfh 1 . 3 . 272 . 1 1 2 ARG HH11 H -12.531 2.242 4.668 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . c34017_5lfh 1 . 3 . 273 . 1 1 2 ARG HH12 H -11.548 1.490 3.335 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . c34017_5lfh 1 . 3 . 274 . 1 1 2 ARG HH21 H -11.608 3.423 6.185 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . c34017_5lfh 1 . 3 . 275 . 1 1 2 ARG HH22 H -9.797 3.680 6.109 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . c34017_5lfh 1 . 3 . 276 . 1 1 2 ARG N N -7.044 -1.642 3.367 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . c34017_5lfh 1 . 3 . 277 . 1 1 2 ARG NE N -9.417 2.350 4.061 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . c34017_5lfh 1 . 3 . 278 . 1 1 2 ARG NH1 N -11.656 2.061 4.176 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . c34017_5lfh 1 . 3 . 279 . 1 1 2 ARG NH2 N -10.683 3.300 5.769 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . c34017_5lfh 1 . 3 . 280 . 1 1 2 ARG O O -7.106 -1.057 0.514 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . c34017_5lfh 1 . 3 . 281 . 1 1 3 ALA C C -3.686 -0.087 -0.238 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c34017_5lfh 1 . 3 . 282 . 1 1 3 ALA CA C -5.051 0.694 -0.281 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c34017_5lfh 1 . 3 . 283 . 1 1 3 ALA CB C -4.818 2.178 -0.634 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c34017_5lfh 1 . 3 . 284 . 1 1 3 ALA H H -5.627 1.396 1.731 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c34017_5lfh 1 . 3 . 285 . 1 1 3 ALA HA H -5.650 0.239 -1.098 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . c34017_5lfh 1 . 3 . 286 . 1 1 3 ALA HB1 H -5.767 2.734 -0.750 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . c34017_5lfh 1 . 3 . 287 . 1 1 3 ALA HB2 H -4.214 2.703 0.132 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . c34017_5lfh 1 . 3 . 288 . 1 1 3 ALA HB3 H -4.277 2.281 -1.592 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . c34017_5lfh 1 . 3 . 289 . 1 1 3 ALA N N -5.846 0.733 0.983 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c34017_5lfh 1 . 3 . 290 . 1 1 3 ALA O O -2.994 -0.172 -1.255 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c34017_5lfh 1 . 3 . 291 . 1 1 4 . C C -0.702 -0.232 1.029 . . . 1.0 . . . . . . . . . . . . A . 4 DCY C . . . . . . . . . c34017_5lfh 1 . 3 . 292 . 1 1 4 . CA C -1.935 -1.202 1.170 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CA . . . . . . . . . c34017_5lfh 1 . 3 . 293 . 1 1 4 . CB C -2.009 -1.850 2.585 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CB . . . . . . . . . c34017_5lfh 1 . 3 . 294 . 1 1 4 . H H -4.015 -0.615 1.640 . . . 1.0 . . . . . . . . . . . . A . 4 DCY H . . . . . . . . . c34017_5lfh 1 . 3 . 295 . 1 1 4 . HA H -1.790 -2.010 0.427 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HA . . . . . . . . . c34017_5lfh 1 . 3 . 296 . 1 1 4 . HB2 H -1.412 -1.285 3.326 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB2 . . . . . . . . . c34017_5lfh 1 . 3 . 297 . 1 1 4 . HB3 H -3.026 -1.890 3.022 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB3 . . . . . . . . . c34017_5lfh 1 . 3 . 298 . 1 1 4 . N N -3.275 -0.602 0.935 . . . 1.0 . . . . . . . . . . . . A . 4 DCY N . . . . . . . . . c34017_5lfh 1 . 3 . 299 . 1 1 4 . O O 0.351 -0.646 0.545 . . . 1.0 . . . . . . . . . . . . A . 4 DCY O . . . . . . . . . c34017_5lfh 1 . 3 . 300 . 1 1 4 . SG S -1.411 -3.550 2.583 . . . 1.0 . . . . . . . . . . . . A . 4 DCY SG . . . . . . . . . c34017_5lfh 1 . 3 . 301 . 1 1 5 ARG C C 1.089 1.771 3.040 . . . 1.0 . . . . . . . . . . . . A . 5 ARG C . . . . . . . . . c34017_5lfh 1 . 3 . 302 . 1 1 5 ARG CA C 0.341 1.956 1.678 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CA . . . . . . . . . c34017_5lfh 1 . 3 . 303 . 1 1 5 ARG CB C -0.132 3.432 1.496 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CB . . . . . . . . . c34017_5lfh 1 . 3 . 304 . 1 1 5 ARG CD C -0.494 5.426 -0.069 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CD . . . . . . . . . c34017_5lfh 1 . 3 . 305 . 1 1 5 ARG CG C -0.188 3.919 0.031 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CG . . . . . . . . . c34017_5lfh 1 . 3 . 306 . 1 1 5 ARG CZ C -1.044 6.987 -1.958 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CZ . . . . . . . . . c34017_5lfh 1 . 3 . 307 . 1 1 5 ARG H H -1.778 1.262 1.768 . . . 1.0 . . . . . . . . . . . . A . 5 ARG H . . . . . . . . . c34017_5lfh 1 . 3 . 308 . 1 1 5 ARG HA H 1.105 1.746 0.900 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HA . . . . . . . . . c34017_5lfh 1 . 3 . 309 . 1 1 5 ARG HB2 H -1.119 3.582 1.979 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB2 . . . . . . . . . c34017_5lfh 1 . 3 . 310 . 1 1 5 ARG HB3 H 0.541 4.110 2.057 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB3 . . . . . . . . . c34017_5lfh 1 . 3 . 311 . 1 1 5 ARG HD2 H -1.286 5.712 0.655 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD2 . . . . . . . . . c34017_5lfh 1 . 3 . 312 . 1 1 5 ARG HD3 H 0.412 5.996 0.226 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD3 . . . . . . . . . c34017_5lfh 1 . 3 . 313 . 1 1 5 ARG HE H -1.303 5.024 -2.064 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HE . . . . . . . . . c34017_5lfh 1 . 3 . 314 . 1 1 5 ARG HG2 H 0.784 3.720 -0.467 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG2 . . . . . . . . . c34017_5lfh 1 . 3 . 315 . 1 1 5 ARG HG3 H -0.930 3.308 -0.522 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG3 . . . . . . . . . c34017_5lfh 1 . 3 . 316 . 1 1 5 ARG HH11 H -1.687 8.072 -3.495 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH11 . . . . . . . . . c34017_5lfh 1 . 3 . 317 . 1 1 5 ARG HH12 H -1.955 6.274 -3.573 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH12 . . . . . . . . . c34017_5lfh 1 . 3 . 318 . 1 1 5 ARG HH21 H -0.709 8.964 -1.827 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH21 . . . . . . . . . c34017_5lfh 1 . 3 . 319 . 1 1 5 ARG HH22 H -0.155 7.891 -0.456 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH22 . . . . . . . . . c34017_5lfh 1 . 3 . 320 . 1 1 5 ARG N N -0.819 1.030 1.492 . . . 1.0 . . . . . . . . . . . . A . 5 ARG N . . . . . . . . . c34017_5lfh 1 . 3 . 321 . 1 1 5 ARG NE N -0.941 5.759 -1.450 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NE . . . . . . . . . c34017_5lfh 1 . 3 . 322 . 1 1 5 ARG NH1 N -1.604 7.123 -3.124 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH1 . . . . . . . . . c34017_5lfh 1 . 3 . 323 . 1 1 5 ARG NH2 N -0.609 8.065 -1.353 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH2 . . . . . . . . . c34017_5lfh 1 . 3 . 324 . 1 1 5 ARG O O 2.320 1.734 3.063 . . . 1.0 . . . . . . . . . . . . A . 5 ARG O . . . . . . . . . c34017_5lfh 1 . 3 . 325 . 1 1 6 PHE C C 0.888 0.176 6.117 . . . 1.0 . . . . . . . . . . . . A . 6 PHE C . . . . . . . . . c34017_5lfh 1 . 3 . 326 . 1 1 6 PHE CA C 0.931 1.627 5.538 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CA . . . . . . . . . c34017_5lfh 1 . 3 . 327 . 1 1 6 PHE CB C 0.230 2.666 6.470 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CB . . . . . . . . . c34017_5lfh 1 . 3 . 328 . 1 1 6 PHE CD1 C -0.922 4.681 5.415 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD1 . . . . . . . . . c34017_5lfh 1 . 3 . 329 . 1 1 6 PHE CD2 C 1.420 4.876 5.973 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD2 . . . . . . . . . c34017_5lfh 1 . 3 . 330 . 1 1 6 PHE CE1 C -0.894 5.956 4.853 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE1 . . . . . . . . . c34017_5lfh 1 . 3 . 331 . 1 1 6 PHE CE2 C 1.445 6.151 5.412 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE2 . . . . . . . . . c34017_5lfh 1 . 3 . 332 . 1 1 6 PHE CG C 0.236 4.129 5.973 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CG . . . . . . . . . c34017_5lfh 1 . 3 . 333 . 1 1 6 PHE CZ C 0.291 6.688 4.851 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CZ . . . . . . . . . c34017_5lfh 1 . 3 . 334 . 1 1 6 PHE H H -0.655 1.763 3.990 . . . 1.0 . . . . . . . . . . . . A . 6 PHE H . . . . . . . . . c34017_5lfh 1 . 3 . 335 . 1 1 6 PHE HA H 2.006 1.905 5.509 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HA . . . . . . . . . c34017_5lfh 1 . 3 . 336 . 1 1 6 PHE HB2 H -0.808 2.340 6.676 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB2 . . . . . . . . . c34017_5lfh 1 . 3 . 337 . 1 1 6 PHE HB3 H 0.714 2.635 7.466 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB3 . . . . . . . . . c34017_5lfh 1 . 3 . 338 . 1 1 6 PHE HD1 H -1.843 4.114 5.392 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD1 . . . . . . . . . c34017_5lfh 1 . 3 . 339 . 1 1 6 PHE HD2 H 2.329 4.457 6.384 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD2 . . . . . . . . . c34017_5lfh 1 . 3 . 340 . 1 1 6 PHE HE1 H -1.789 6.374 4.416 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE1 . . . . . . . . . c34017_5lfh 1 . 3 . 341 . 1 1 6 PHE HE2 H 2.365 6.718 5.404 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE2 . . . . . . . . . c34017_5lfh 1 . 3 . 342 . 1 1 6 PHE HZ H 0.313 7.676 4.411 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HZ . . . . . . . . . c34017_5lfh 1 . 3 . 343 . 1 1 6 PHE N N 0.351 1.711 4.161 . . . 1.0 . . . . . . . . . . . . A . 6 PHE N . . . . . . . . . c34017_5lfh 1 . 3 . 344 . 1 1 6 PHE O O 1.886 -0.307 6.655 . . . 1.0 . . . . . . . . . . . . A . 6 PHE O . . . . . . . . . c34017_5lfh 1 . 3 . 345 . 1 1 7 PHE C C 0.179 -3.076 5.529 . . . 1.0 . . . . . . . . . . . . A . 7 PHE C . . . . . . . . . c34017_5lfh 1 . 3 . 346 . 1 1 7 PHE CA C -0.439 -1.938 6.445 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CA . . . . . . . . . c34017_5lfh 1 . 3 . 347 . 1 1 7 PHE CB C -1.979 -2.150 6.673 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CB . . . . . . . . . c34017_5lfh 1 . 3 . 348 . 1 1 7 PHE CD1 C -3.477 -0.085 6.674 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CD1 . . . . . . . . . c34017_5lfh 1 . 3 . 349 . 1 1 7 PHE CD2 C -2.717 -0.927 8.807 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CD2 . . . . . . . . . c34017_5lfh 1 . 3 . 350 . 1 1 7 PHE CE1 C -4.077 0.996 7.311 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CE1 . . . . . . . . . c34017_5lfh 1 . 3 . 351 . 1 1 7 PHE CE2 C -3.327 0.154 9.445 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CE2 . . . . . . . . . c34017_5lfh 1 . 3 . 352 . 1 1 7 PHE CG C -2.781 -1.050 7.415 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CG . . . . . . . . . c34017_5lfh 1 . 3 . 353 . 1 1 7 PHE CZ C -4.001 1.115 8.697 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CZ . . . . . . . . . c34017_5lfh 1 . 3 . 354 . 1 1 7 PHE H H -1.037 0.027 5.640 . . . 1.0 . . . . . . . . . . . . A . 7 PHE H . . . . . . . . . c34017_5lfh 1 . 3 . 355 . 1 1 7 PHE HA H 0.054 -2.049 7.432 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HA . . . . . . . . . c34017_5lfh 1 . 3 . 356 . 1 1 7 PHE HB2 H -2.460 -2.347 5.695 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HB2 . . . . . . . . . c34017_5lfh 1 . 3 . 357 . 1 1 7 PHE HB3 H -2.120 -3.106 7.215 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HB3 . . . . . . . . . c34017_5lfh 1 . 3 . 358 . 1 1 7 PHE HD1 H -3.522 -0.152 5.596 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HD1 . . . . . . . . . c34017_5lfh 1 . 3 . 359 . 1 1 7 PHE HD2 H -2.170 -1.650 9.395 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HD2 . . . . . . . . . c34017_5lfh 1 . 3 . 360 . 1 1 7 PHE HE1 H -4.589 1.752 6.734 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HE1 . . . . . . . . . c34017_5lfh 1 . 3 . 361 . 1 1 7 PHE HE2 H -3.265 0.253 10.520 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HE2 . . . . . . . . . c34017_5lfh 1 . 3 . 362 . 1 1 7 PHE HZ H -4.456 1.962 9.192 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HZ . . . . . . . . . c34017_5lfh 1 . 3 . 363 . 1 1 7 PHE N N -0.248 -0.530 5.974 . . . 1.0 . . . . . . . . . . . . A . 7 PHE N . . . . . . . . . c34017_5lfh 1 . 3 . 364 . 1 1 7 PHE O O -0.139 -4.252 5.715 . . . 1.0 . . . . . . . . . . . . A . 7 PHE O . . . . . . . . . c34017_5lfh 1 . 3 . 365 . 1 1 8 CYS C C 3.277 -3.881 4.182 . . . 1.0 . . . . . . . . . . . . A . 8 CYS C . . . . . . . . . c34017_5lfh 1 . 3 . 366 . 1 1 8 CYS CA C 1.798 -3.710 3.705 . . . 1.0 . . . . . . . . . . . . A . 8 CYS CA . . . . . . . . . c34017_5lfh 1 . 3 . 367 . 1 1 8 CYS CB C 1.691 -3.176 2.250 . . . 1.0 . . . . . . . . . . . . A . 8 CYS CB . . . . . . . . . c34017_5lfh 1 . 3 . 368 . 1 1 8 CYS H H 1.330 -1.754 4.609 . . . 1.0 . . . . . . . . . . . . A . 8 CYS H . . . . . . . . . c34017_5lfh 1 . 3 . 369 . 1 1 8 CYS HA H 1.338 -4.717 3.744 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HA . . . . . . . . . c34017_5lfh 1 . 3 . 370 . 1 1 8 CYS HB2 H 1.753 -2.072 2.195 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HB2 . . . . . . . . . c34017_5lfh 1 . 3 . 371 . 1 1 8 CYS HB3 H 2.526 -3.532 1.620 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HB3 . . . . . . . . . c34017_5lfh 1 . 3 . 372 . 1 1 8 CYS N N 1.054 -2.740 4.556 . . . 1.0 . . . . . . . . . . . . A . 8 CYS N . . . . . . . . . c34017_5lfh 1 . 3 . 373 . 1 1 8 CYS O O 3.736 -3.436 5.376 . . . 1.0 . . . . . . . . . . . . A . 8 CYS O . . . . . . . . . c34017_5lfh 1 . 3 . 374 . 1 1 8 CYS OXT O 4.058 -4.527 3.265 . . . 1.0 . . . . . . . . . . . . A . 8 CYS OXT . . . . . . . . . c34017_5lfh 1 . 3 . 375 . 1 1 8 CYS SG S 0.193 -3.730 1.411 . . . 1.0 . . . . . . . . . . . . A . 8 CYS SG . . . . . . . . . c34017_5lfh 1 . 4 . 376 . 1 1 1 ACE C C -8.004 -2.377 3.987 . . . 1.0 . . . . . . . . . . . . A . 1 ACE C . . . . . . . . . c34017_5lfh 1 . 4 . 377 . 1 1 1 ACE CH3 C -7.598 -3.772 4.436 . . . 1.0 . . . . . . . . . . . . A . 1 ACE CH3 . . . . . . . . . c34017_5lfh 1 . 4 . 378 . 1 1 1 ACE H1 H -6.597 -4.086 4.087 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H1 . . . . . . . . . c34017_5lfh 1 . 4 . 379 . 1 1 1 ACE H2 H -7.605 -3.833 5.539 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H2 . . . . . . . . . c34017_5lfh 1 . 4 . 380 . 1 1 1 ACE H3 H -8.325 -4.514 4.061 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H3 . . . . . . . . . c34017_5lfh 1 . 4 . 381 . 1 1 1 ACE O O -9.140 -1.964 4.209 . . . 1.0 . . . . . . . . . . . . A . 1 ACE O . . . . . . . . . c34017_5lfh 1 . 4 . 382 . 1 1 2 ARG C C -6.720 -0.260 1.331 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . c34017_5lfh 1 . 4 . 383 . 1 1 2 ARG CA C -7.330 -0.312 2.779 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . c34017_5lfh 1 . 4 . 384 . 1 1 2 ARG CB C -6.882 0.740 3.851 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . c34017_5lfh 1 . 4 . 385 . 1 1 2 ARG CD C -8.043 3.002 4.528 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . c34017_5lfh 1 . 4 . 386 . 1 1 2 ARG CG C -7.158 2.235 3.520 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . c34017_5lfh 1 . 4 . 387 . 1 1 2 ARG CZ C -6.553 4.149 6.208 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . c34017_5lfh 1 . 4 . 388 . 1 1 2 ARG H H -6.208 -2.192 3.193 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . c34017_5lfh 1 . 4 . 389 . 1 1 2 ARG HA H -8.420 -0.177 2.622 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . c34017_5lfh 1 . 4 . 390 . 1 1 2 ARG HB2 H -7.374 0.484 4.812 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . c34017_5lfh 1 . 4 . 391 . 1 1 2 ARG HB3 H -5.804 0.608 4.071 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . c34017_5lfh 1 . 4 . 392 . 1 1 2 ARG HD2 H -8.359 3.976 4.097 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . c34017_5lfh 1 . 4 . 393 . 1 1 2 ARG HD3 H -9.001 2.455 4.646 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . c34017_5lfh 1 . 4 . 394 . 1 1 2 ARG HE H -7.703 2.594 6.657 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . c34017_5lfh 1 . 4 . 395 . 1 1 2 ARG HG2 H -6.193 2.765 3.395 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . c34017_5lfh 1 . 4 . 396 . 1 1 2 ARG HG3 H -7.644 2.320 2.528 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . c34017_5lfh 1 . 4 . 397 . 1 1 2 ARG HH11 H -5.525 4.984 7.692 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . c34017_5lfh 1 . 4 . 398 . 1 1 2 ARG HH12 H -6.600 3.573 8.107 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . c34017_5lfh 1 . 4 . 399 . 1 1 2 ARG HH21 H -5.410 5.722 5.696 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . c34017_5lfh 1 . 4 . 400 . 1 1 2 ARG HH22 H -6.410 4.896 4.402 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . c34017_5lfh 1 . 4 . 401 . 1 1 2 ARG N N -7.064 -1.659 3.369 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . c34017_5lfh 1 . 4 . 402 . 1 1 2 ARG NE N -7.419 3.188 5.873 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . c34017_5lfh 1 . 4 . 403 . 1 1 2 ARG NH1 N -6.176 4.233 7.451 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . c34017_5lfh 1 . 4 . 404 . 1 1 2 ARG NH2 N -6.058 5.011 5.354 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . c34017_5lfh 1 . 4 . 405 . 1 1 2 ARG O O -7.037 -1.114 0.499 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . c34017_5lfh 1 . 4 . 406 . 1 1 3 ALA C C -3.670 -0.054 -0.223 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c34017_5lfh 1 . 4 . 407 . 1 1 3 ALA CA C -5.041 0.714 -0.247 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c34017_5lfh 1 . 4 . 408 . 1 1 3 ALA CB C -4.823 2.207 -0.566 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c34017_5lfh 1 . 4 . 409 . 1 1 3 ALA H H -5.685 1.390 1.759 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c34017_5lfh 1 . 4 . 410 . 1 1 3 ALA HA H -5.633 0.275 -1.076 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . c34017_5lfh 1 . 4 . 411 . 1 1 3 ALA HB1 H -5.776 2.764 -0.647 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . c34017_5lfh 1 . 4 . 412 . 1 1 3 ALA HB2 H -4.201 2.715 0.195 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . c34017_5lfh 1 . 4 . 413 . 1 1 3 ALA HB3 H -4.306 2.335 -1.537 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . c34017_5lfh 1 . 4 . 414 . 1 1 3 ALA N N -5.847 0.710 1.012 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c34017_5lfh 1 . 4 . 415 . 1 1 3 ALA O O -2.983 -0.120 -1.246 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c34017_5lfh 1 . 4 . 416 . 1 1 4 . C C -0.669 -0.220 1.023 . . . 1.0 . . . . . . . . . . . . A . 4 DCY C . . . . . . . . . c34017_5lfh 1 . 4 . 417 . 1 1 4 . CA C -1.905 -1.185 1.157 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CA . . . . . . . . . c34017_5lfh 1 . 4 . 418 . 1 1 4 . CB C -1.972 -1.852 2.563 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CB . . . . . . . . . c34017_5lfh 1 . 4 . 419 . 1 1 4 . H H -3.987 -0.613 1.647 . . . 1.0 . . . . . . . . . . . . A . 4 DCY H . . . . . . . . . c34017_5lfh 1 . 4 . 420 . 1 1 4 . HA H -1.768 -1.983 0.401 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HA . . . . . . . . . c34017_5lfh 1 . 4 . 421 . 1 1 4 . HB2 H -1.357 -1.307 3.304 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB2 . . . . . . . . . c34017_5lfh 1 . 4 . 422 . 1 1 4 . HB3 H -2.983 -1.882 3.013 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB3 . . . . . . . . . c34017_5lfh 1 . 4 . 423 . 1 1 4 . N N -3.246 -0.579 0.940 . . . 1.0 . . . . . . . . . . . . A . 4 DCY N . . . . . . . . . c34017_5lfh 1 . 4 . 424 . 1 1 4 . O O 0.391 -0.642 0.562 . . . 1.0 . . . . . . . . . . . . A . 4 DCY O . . . . . . . . . c34017_5lfh 1 . 4 . 425 . 1 1 4 . SG S -1.403 -3.562 2.530 . . . 1.0 . . . . . . . . . . . . A . 4 DCY SG . . . . . . . . . c34017_5lfh 1 . 4 . 426 . 1 1 5 ARG C C 1.113 1.800 3.033 . . . 1.0 . . . . . . . . . . . . A . 5 ARG C . . . . . . . . . c34017_5lfh 1 . 4 . 427 . 1 1 5 ARG CA C 0.376 1.971 1.662 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CA . . . . . . . . . c34017_5lfh 1 . 4 . 428 . 1 1 5 ARG CB C -0.096 3.447 1.477 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CB . . . . . . . . . c34017_5lfh 1 . 4 . 429 . 1 1 5 ARG CD C -0.455 5.444 -0.084 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CD . . . . . . . . . c34017_5lfh 1 . 4 . 430 . 1 1 5 ARG CG C -0.166 3.932 0.012 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CG . . . . . . . . . c34017_5lfh 1 . 4 . 431 . 1 1 5 ARG CZ C -1.013 7.019 -1.957 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CZ . . . . . . . . . c34017_5lfh 1 . 4 . 432 . 1 1 5 ARG H H -1.752 1.288 1.718 . . . 1.0 . . . . . . . . . . . . A . 5 ARG H . . . . . . . . . c34017_5lfh 1 . 4 . 433 . 1 1 5 ARG HA H 1.145 1.760 0.892 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HA . . . . . . . . . c34017_5lfh 1 . 4 . 434 . 1 1 5 ARG HB2 H -1.076 3.601 1.971 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB2 . . . . . . . . . c34017_5lfh 1 . 4 . 435 . 1 1 5 ARG HB3 H 0.587 4.125 2.027 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB3 . . . . . . . . . c34017_5lfh 1 . 4 . 436 . 1 1 5 ARG HD2 H -1.232 5.739 0.651 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD2 . . . . . . . . . c34017_5lfh 1 . 4 . 437 . 1 1 5 ARG HD3 H 0.463 6.000 0.201 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD3 . . . . . . . . . c34017_5lfh 1 . 4 . 438 . 1 1 5 ARG HE H -1.287 5.058 -2.072 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HE . . . . . . . . . c34017_5lfh 1 . 4 . 439 . 1 1 5 ARG HG2 H 0.794 3.719 -0.501 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG2 . . . . . . . . . c34017_5lfh 1 . 4 . 440 . 1 1 5 ARG HG3 H -0.925 3.331 -0.529 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG3 . . . . . . . . . c34017_5lfh 1 . 4 . 441 . 1 1 5 ARG HH11 H -1.665 8.119 -3.479 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH11 . . . . . . . . . c34017_5lfh 1 . 4 . 442 . 1 1 5 ARG HH12 H -1.948 6.325 -3.564 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH12 . . . . . . . . . c34017_5lfh 1 . 4 . 443 . 1 1 5 ARG HH21 H -0.658 8.993 -1.818 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH21 . . . . . . . . . c34017_5lfh 1 . 4 . 444 . 1 1 5 ARG HH22 H -0.095 7.906 -0.460 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH22 . . . . . . . . . c34017_5lfh 1 . 4 . 445 . 1 1 5 ARG N N -0.788 1.049 1.468 . . . 1.0 . . . . . . . . . . . . A . 5 ARG N . . . . . . . . . c34017_5lfh 1 . 4 . 446 . 1 1 5 ARG NE N -0.914 5.786 -1.456 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NE . . . . . . . . . c34017_5lfh 1 . 4 . 447 . 1 1 5 ARG NH1 N -1.587 7.168 -3.116 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH1 . . . . . . . . . c34017_5lfh 1 . 4 . 448 . 1 1 5 ARG NH2 N -0.561 8.090 -1.349 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH2 . . . . . . . . . c34017_5lfh 1 . 4 . 449 . 1 1 5 ARG O O 2.343 1.814 3.075 . . . 1.0 . . . . . . . . . . . . A . 5 ARG O . . . . . . . . . c34017_5lfh 1 . 4 . 450 . 1 1 6 PHE C C 0.889 0.183 6.105 . . . 1.0 . . . . . . . . . . . . A . 6 PHE C . . . . . . . . . c34017_5lfh 1 . 4 . 451 . 1 1 6 PHE CA C 0.920 1.637 5.528 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CA . . . . . . . . . c34017_5lfh 1 . 4 . 452 . 1 1 6 PHE CB C 0.176 2.661 6.443 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CB . . . . . . . . . c34017_5lfh 1 . 4 . 453 . 1 1 6 PHE CD1 C 1.318 4.937 6.200 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD1 . . . . . . . . . c34017_5lfh 1 . 4 . 454 . 1 1 6 PHE CD2 C -0.868 4.636 5.216 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD2 . . . . . . . . . c34017_5lfh 1 . 4 . 455 . 1 1 6 PHE CE1 C 1.372 6.227 5.677 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE1 . . . . . . . . . c34017_5lfh 1 . 4 . 456 . 1 1 6 PHE CE2 C -0.809 5.925 4.689 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE2 . . . . . . . . . c34017_5lfh 1 . 4 . 457 . 1 1 6 PHE CG C 0.198 4.130 5.968 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CG . . . . . . . . . c34017_5lfh 1 . 4 . 458 . 1 1 6 PHE CZ C 0.311 6.718 4.920 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CZ . . . . . . . . . c34017_5lfh 1 . 4 . 459 . 1 1 6 PHE H H -0.642 1.672 3.949 . . . 1.0 . . . . . . . . . . . . A . 6 PHE H . . . . . . . . . c34017_5lfh 1 . 4 . 460 . 1 1 6 PHE HA H 1.989 1.935 5.520 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HA . . . . . . . . . c34017_5lfh 1 . 4 . 461 . 1 1 6 PHE HB2 H -0.872 2.335 6.599 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB2 . . . . . . . . . c34017_5lfh 1 . 4 . 462 . 1 1 6 PHE HB3 H 0.614 2.613 7.459 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB3 . . . . . . . . . c34017_5lfh 1 . 4 . 463 . 1 1 6 PHE HD1 H 2.157 4.558 6.766 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD1 . . . . . . . . . c34017_5lfh 1 . 4 . 464 . 1 1 6 PHE HD2 H -1.731 4.019 5.009 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD2 . . . . . . . . . c34017_5lfh 1 . 4 . 465 . 1 1 6 PHE HE1 H 2.242 6.844 5.853 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE1 . . . . . . . . . c34017_5lfh 1 . 4 . 466 . 1 1 6 PHE HE2 H -1.625 6.304 4.093 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE2 . . . . . . . . . c34017_5lfh 1 . 4 . 467 . 1 1 6 PHE HZ H 0.362 7.717 4.508 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HZ . . . . . . . . . c34017_5lfh 1 . 4 . 468 . 1 1 6 PHE N N 0.363 1.701 4.142 . . . 1.0 . . . . . . . . . . . . A . 6 PHE N . . . . . . . . . c34017_5lfh 1 . 4 . 469 . 1 1 6 PHE O O 1.894 -0.302 6.626 . . . 1.0 . . . . . . . . . . . . A . 6 PHE O . . . . . . . . . c34017_5lfh 1 . 4 . 470 . 1 1 7 PHE C C 0.167 -3.069 5.537 . . . 1.0 . . . . . . . . . . . . A . 7 PHE C . . . . . . . . . c34017_5lfh 1 . 4 . 471 . 1 1 7 PHE CA C -0.437 -1.927 6.455 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CA . . . . . . . . . c34017_5lfh 1 . 4 . 472 . 1 1 7 PHE CB C -1.974 -2.140 6.705 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CB . . . . . . . . . c34017_5lfh 1 . 4 . 473 . 1 1 7 PHE CD1 C -3.498 -0.096 6.687 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CD1 . . . . . . . . . c34017_5lfh 1 . 4 . 474 . 1 1 7 PHE CD2 C -2.658 -0.854 8.822 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CD2 . . . . . . . . . c34017_5lfh 1 . 4 . 475 . 1 1 7 PHE CE1 C -4.085 1.004 7.308 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CE1 . . . . . . . . . c34017_5lfh 1 . 4 . 476 . 1 1 7 PHE CE2 C -3.252 0.243 9.442 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CE2 . . . . . . . . . c34017_5lfh 1 . 4 . 477 . 1 1 7 PHE CG C -2.769 -1.027 7.438 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CG . . . . . . . . . c34017_5lfh 1 . 4 . 478 . 1 1 7 PHE CZ C -3.960 1.174 8.685 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CZ . . . . . . . . . c34017_5lfh 1 . 4 . 479 . 1 1 7 PHE H H -1.045 0.035 5.657 . . . 1.0 . . . . . . . . . . . . A . 7 PHE H . . . . . . . . . c34017_5lfh 1 . 4 . 480 . 1 1 7 PHE HA H 0.069 -2.034 7.437 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HA . . . . . . . . . c34017_5lfh 1 . 4 . 481 . 1 1 7 PHE HB2 H -2.465 -2.354 5.737 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HB2 . . . . . . . . . c34017_5lfh 1 . 4 . 482 . 1 1 7 PHE HB3 H -2.107 -3.086 7.266 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HB3 . . . . . . . . . c34017_5lfh 1 . 4 . 483 . 1 1 7 PHE HD1 H -3.580 -0.202 5.615 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HD1 . . . . . . . . . c34017_5lfh 1 . 4 . 484 . 1 1 7 PHE HD2 H -2.082 -1.551 9.415 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HD2 . . . . . . . . . c34017_5lfh 1 . 4 . 485 . 1 1 7 PHE HE1 H -4.621 1.731 6.717 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HE1 . . . . . . . . . c34017_5lfh 1 . 4 . 486 . 1 1 7 PHE HE2 H -3.152 0.381 10.510 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HE2 . . . . . . . . . c34017_5lfh 1 . 4 . 487 . 1 1 7 PHE HZ H -4.401 2.033 9.169 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HZ . . . . . . . . . c34017_5lfh 1 . 4 . 488 . 1 1 7 PHE N N -0.249 -0.524 5.975 . . . 1.0 . . . . . . . . . . . . A . 7 PHE N . . . . . . . . . c34017_5lfh 1 . 4 . 489 . 1 1 7 PHE O O -0.151 -4.243 5.740 . . . 1.0 . . . . . . . . . . . . A . 7 PHE O . . . . . . . . . c34017_5lfh 1 . 4 . 490 . 1 1 8 CYS C C 3.221 -3.905 4.184 . . . 1.0 . . . . . . . . . . . . A . 8 CYS C . . . . . . . . . c34017_5lfh 1 . 4 . 491 . 1 1 8 CYS CA C 1.755 -3.730 3.700 . . . 1.0 . . . . . . . . . . . . A . 8 CYS CA . . . . . . . . . c34017_5lfh 1 . 4 . 492 . 1 1 8 CYS CB C 1.707 -3.244 2.230 . . . 1.0 . . . . . . . . . . . . A . 8 CYS CB . . . . . . . . . c34017_5lfh 1 . 4 . 493 . 1 1 8 CYS H H 1.302 -1.757 4.571 . . . 1.0 . . . . . . . . . . . . A . 8 CYS H . . . . . . . . . c34017_5lfh 1 . 4 . 494 . 1 1 8 CYS HA H 1.280 -4.729 3.750 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HA . . . . . . . . . c34017_5lfh 1 . 4 . 495 . 1 1 8 CYS HB2 H 1.816 -2.144 2.153 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HB2 . . . . . . . . . c34017_5lfh 1 . 4 . 496 . 1 1 8 CYS HB3 H 2.549 -3.656 1.642 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HB3 . . . . . . . . . c34017_5lfh 1 . 4 . 497 . 1 1 8 CYS N N 1.034 -2.746 4.553 . . . 1.0 . . . . . . . . . . . . A . 8 CYS N . . . . . . . . . c34017_5lfh 1 . 4 . 498 . 1 1 8 CYS O O 3.723 -5.087 4.617 . . . 1.0 . . . . . . . . . . . . A . 8 CYS O . . . . . . . . . c34017_5lfh 1 . 4 . 499 . 1 1 8 CYS OXT O 3.956 -2.752 4.132 . . . 1.0 . . . . . . . . . . . . A . 8 CYS OXT . . . . . . . . . c34017_5lfh 1 . 4 . 500 . 1 1 8 CYS SG S 0.206 -3.747 1.366 . . . 1.0 . . . . . . . . . . . . A . 8 CYS SG . . . . . . . . . c34017_5lfh 1 . 5 . 501 . 1 1 1 ACE C C -8.017 -2.375 3.919 . . . 1.0 . . . . . . . . . . . . A . 1 ACE C . . . . . . . . . c34017_5lfh 1 . 5 . 502 . 1 1 1 ACE CH3 C -7.619 -3.773 4.362 . . . 1.0 . . . . . . . . . . . . A . 1 ACE CH3 . . . . . . . . . c34017_5lfh 1 . 5 . 503 . 1 1 1 ACE H1 H -6.888 -4.250 3.683 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H1 . . . . . . . . . c34017_5lfh 1 . 5 . 504 . 1 1 1 ACE H2 H -7.186 -3.753 5.377 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H2 . . . . . . . . . c34017_5lfh 1 . 5 . 505 . 1 1 1 ACE H3 H -8.506 -4.431 4.394 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H3 . . . . . . . . . c34017_5lfh 1 . 5 . 506 . 1 1 1 ACE O O -9.164 -1.964 4.085 . . . 1.0 . . . . . . . . . . . . A . 1 ACE O . . . . . . . . . c34017_5lfh 1 . 5 . 507 . 1 1 2 ARG C C -6.701 -0.232 1.342 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . c34017_5lfh 1 . 5 . 508 . 1 1 2 ARG CA C -7.264 -0.283 2.811 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . c34017_5lfh 1 . 5 . 509 . 1 1 2 ARG CB C -6.707 0.718 3.880 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . c34017_5lfh 1 . 5 . 510 . 1 1 2 ARG CD C -8.022 2.889 4.555 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . c34017_5lfh 1 . 5 . 511 . 1 1 2 ARG CG C -6.975 2.232 3.638 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . c34017_5lfh 1 . 5 . 512 . 1 1 2 ARG CZ C -10.521 2.896 4.755 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . c34017_5lfh 1 . 5 . 513 . 1 1 2 ARG H H -6.175 -2.179 3.243 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . c34017_5lfh 1 . 5 . 514 . 1 1 2 ARG HA H -8.349 -0.089 2.700 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . c34017_5lfh 1 . 5 . 515 . 1 1 2 ARG HB2 H -7.100 0.441 4.880 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . c34017_5lfh 1 . 5 . 516 . 1 1 2 ARG HB3 H -5.615 0.556 3.984 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . c34017_5lfh 1 . 5 . 517 . 1 1 2 ARG HD2 H -7.803 2.644 5.617 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . c34017_5lfh 1 . 5 . 518 . 1 1 2 ARG HD3 H -7.922 3.992 4.470 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . c34017_5lfh 1 . 5 . 519 . 1 1 2 ARG HE H -9.550 1.808 3.411 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . c34017_5lfh 1 . 5 . 520 . 1 1 2 ARG HG2 H -6.021 2.772 3.792 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . c34017_5lfh 1 . 5 . 521 . 1 1 2 ARG HG3 H -7.227 2.449 2.580 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . c34017_5lfh 1 . 5 . 522 . 1 1 2 ARG HH11 H -12.506 2.796 4.749 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . c34017_5lfh 1 . 5 . 523 . 1 1 2 ARG HH12 H -11.617 1.805 3.508 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . c34017_5lfh 1 . 5 . 524 . 1 1 2 ARG HH21 H -11.447 4.004 6.155 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . c34017_5lfh 1 . 5 . 525 . 1 1 2 ARG HH22 H -9.620 4.032 6.081 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . c34017_5lfh 1 . 5 . 526 . 1 1 2 ARG N N -7.042 -1.650 3.372 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . c34017_5lfh 1 . 5 . 527 . 1 1 2 ARG NE N -9.398 2.471 4.175 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . c34017_5lfh 1 . 5 . 528 . 1 1 2 ARG NH1 N -11.656 2.458 4.295 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . c34017_5lfh 1 . 5 . 529 . 1 1 2 ARG NH2 N -10.544 3.733 5.764 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . c34017_5lfh 1 . 5 . 530 . 1 1 2 ARG O O -7.054 -1.074 0.515 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . c34017_5lfh 1 . 5 . 531 . 1 1 3 ALA C C -3.662 -0.073 -0.216 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c34017_5lfh 1 . 5 . 532 . 1 1 3 ALA CA C -5.024 0.713 -0.253 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c34017_5lfh 1 . 5 . 533 . 1 1 3 ALA CB C -4.790 2.201 -0.579 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c34017_5lfh 1 . 5 . 534 . 1 1 3 ALA H H -5.629 1.399 1.757 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c34017_5lfh 1 . 5 . 535 . 1 1 3 ALA HA H -5.618 0.273 -1.080 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . c34017_5lfh 1 . 5 . 536 . 1 1 3 ALA HB1 H -4.226 2.321 -1.523 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . c34017_5lfh 1 . 5 . 537 . 1 1 3 ALA HB2 H -5.740 2.754 -0.712 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . c34017_5lfh 1 . 5 . 538 . 1 1 3 ALA HB3 H -4.208 2.722 0.207 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . c34017_5lfh 1 . 5 . 539 . 1 1 3 ALA N N -5.828 0.732 1.007 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c34017_5lfh 1 . 5 . 540 . 1 1 3 ALA O O -2.965 -0.139 -1.230 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c34017_5lfh 1 . 5 . 541 . 1 1 4 . C C -0.688 -0.217 1.056 . . . 1.0 . . . . . . . . . . . . A . 4 DCY C . . . . . . . . . c34017_5lfh 1 . 5 . 542 . 1 1 4 . CA C -1.911 -1.200 1.184 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CA . . . . . . . . . c34017_5lfh 1 . 5 . 543 . 1 1 4 . CB C -1.979 -1.859 2.595 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CB . . . . . . . . . c34017_5lfh 1 . 5 . 544 . 1 1 4 . H H -3.992 -0.616 1.661 . . . 1.0 . . . . . . . . . . . . A . 4 DCY H . . . . . . . . . c34017_5lfh 1 . 5 . 545 . 1 1 4 . HA H -1.755 -2.001 0.436 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HA . . . . . . . . . c34017_5lfh 1 . 5 . 546 . 1 1 4 . HB2 H -1.363 -1.312 3.333 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB2 . . . . . . . . . c34017_5lfh 1 . 5 . 547 . 1 1 4 . HB3 H -2.991 -1.883 3.046 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB3 . . . . . . . . . c34017_5lfh 1 . 5 . 548 . 1 1 4 . N N -3.258 -0.615 0.948 . . . 1.0 . . . . . . . . . . . . A . 4 DCY N . . . . . . . . . c34017_5lfh 1 . 5 . 549 . 1 1 4 . O O 0.379 -0.615 0.590 . . . 1.0 . . . . . . . . . . . . A . 4 DCY O . . . . . . . . . c34017_5lfh 1 . 5 . 550 . 1 1 4 . SG S -1.407 -3.565 2.569 . . . 1.0 . . . . . . . . . . . . A . 4 DCY SG . . . . . . . . . c34017_5lfh 1 . 5 . 551 . 1 1 5 ARG C C 1.076 2.034 2.983 . . . 1.0 . . . . . . . . . . . . A . 5 ARG C . . . . . . . . . c34017_5lfh 1 . 5 . 552 . 1 1 5 ARG CA C 0.281 2.034 1.623 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CA . . . . . . . . . c34017_5lfh 1 . 5 . 553 . 1 1 5 ARG CB C -0.316 3.451 1.321 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CB . . . . . . . . . c34017_5lfh 1 . 5 . 554 . 1 1 5 ARG CD C -0.104 5.611 -0.104 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CD . . . . . . . . . c34017_5lfh 1 . 5 . 555 . 1 1 5 ARG CG C 0.318 4.139 0.091 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CG . . . . . . . . . c34017_5lfh 1 . 5 . 556 . 1 1 5 ARG CZ C -1.711 6.900 -1.532 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CZ . . . . . . . . . c34017_5lfh 1 . 5 . 557 . 1 1 5 ARG H H -1.804 1.259 1.768 . . . 1.0 . . . . . . . . . . . . A . 5 ARG H . . . . . . . . . c34017_5lfh 1 . 5 . 558 . 1 1 5 ARG HA H 1.045 1.792 0.857 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HA . . . . . . . . . c34017_5lfh 1 . 5 . 559 . 1 1 5 ARG HB2 H -1.417 3.435 1.195 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB2 . . . . . . . . . c34017_5lfh 1 . 5 . 560 . 1 1 5 ARG HB3 H -0.182 4.112 2.201 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB3 . . . . . . . . . c34017_5lfh 1 . 5 . 561 . 1 1 5 ARG HD2 H -0.321 6.088 0.876 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD2 . . . . . . . . . c34017_5lfh 1 . 5 . 562 . 1 1 5 ARG HD3 H 0.766 6.163 -0.513 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD3 . . . . . . . . . c34017_5lfh 1 . 5 . 563 . 1 1 5 ARG HE H -1.725 4.914 -1.412 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HE . . . . . . . . . c34017_5lfh 1 . 5 . 564 . 1 1 5 ARG HG2 H 1.419 4.114 0.214 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG2 . . . . . . . . . c34017_5lfh 1 . 5 . 565 . 1 1 5 ARG HG3 H 0.137 3.537 -0.823 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG3 . . . . . . . . . c34017_5lfh 1 . 5 . 566 . 1 1 5 ARG HH11 H -2.949 7.762 -2.823 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH11 . . . . . . . . . c34017_5lfh 1 . 5 . 567 . 1 1 5 ARG HH12 H -2.970 5.945 -2.739 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH12 . . . . . . . . . c34017_5lfh 1 . 5 . 568 . 1 1 5 ARG HH21 H -1.643 8.912 -1.599 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH21 . . . . . . . . . c34017_5lfh 1 . 5 . 569 . 1 1 5 ARG HH22 H -0.533 8.032 -0.441 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH22 . . . . . . . . . c34017_5lfh 1 . 5 . 570 . 1 1 5 ARG N N -0.838 1.045 1.503 . . . 1.0 . . . . . . . . . . . . A . 5 ARG N . . . . . . . . . c34017_5lfh 1 . 5 . 571 . 1 1 5 ARG NE N -1.266 5.745 -1.029 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NE . . . . . . . . . c34017_5lfh 1 . 5 . 572 . 1 1 5 ARG NH1 N -2.643 6.866 -2.440 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH1 . . . . . . . . . c34017_5lfh 1 . 5 . 573 . 1 1 5 ARG NH2 N -1.257 8.073 -1.162 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH2 . . . . . . . . . c34017_5lfh 1 . 5 . 574 . 1 1 5 ARG O O 2.190 2.553 3.055 . . . 1.0 . . . . . . . . . . . . A . 5 ARG O . . . . . . . . . c34017_5lfh 1 . 5 . 575 . 1 1 6 PHE C C 0.852 0.162 6.131 . . . 1.0 . . . . . . . . . . . . A . 6 PHE C . . . . . . . . . c34017_5lfh 1 . 5 . 576 . 1 1 6 PHE CA C 0.950 1.572 5.462 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CA . . . . . . . . . c34017_5lfh 1 . 5 . 577 . 1 1 6 PHE CB C 0.271 2.711 6.309 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CB . . . . . . . . . c34017_5lfh 1 . 5 . 578 . 1 1 6 PHE CD1 C -2.270 2.628 6.011 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD1 . . . . . . . . . c34017_5lfh 1 . 5 . 579 . 1 1 6 PHE CD2 C -1.066 4.509 5.095 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD2 . . . . . . . . . c34017_5lfh 1 . 5 . 580 . 1 1 6 PHE CE1 C -3.453 3.116 5.457 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE1 . . . . . . . . . c34017_5lfh 1 . 5 . 581 . 1 1 6 PHE CE2 C -2.248 4.997 4.541 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE2 . . . . . . . . . c34017_5lfh 1 . 5 . 582 . 1 1 6 PHE CG C -1.069 3.317 5.827 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CG . . . . . . . . . c34017_5lfh 1 . 5 . 583 . 1 1 6 PHE CZ C -3.439 4.299 4.720 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CZ . . . . . . . . . c34017_5lfh 1 . 5 . 584 . 1 1 6 PHE H H -0.451 1.123 3.805 . . . 1.0 . . . . . . . . . . . . A . 6 PHE H . . . . . . . . . c34017_5lfh 1 . 5 . 585 . 1 1 6 PHE HA H 2.038 1.793 5.455 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HA . . . . . . . . . c34017_5lfh 1 . 5 . 586 . 1 1 6 PHE HB2 H 0.151 2.386 7.361 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB2 . . . . . . . . . c34017_5lfh 1 . 5 . 587 . 1 1 6 PHE HB3 H 1.009 3.531 6.404 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB3 . . . . . . . . . c34017_5lfh 1 . 5 . 588 . 1 1 6 PHE HD1 H -2.287 1.704 6.566 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD1 . . . . . . . . . c34017_5lfh 1 . 5 . 589 . 1 1 6 PHE HD2 H -0.144 5.047 4.930 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD2 . . . . . . . . . c34017_5lfh 1 . 5 . 590 . 1 1 6 PHE HE1 H -4.376 2.575 5.602 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE1 . . . . . . . . . c34017_5lfh 1 . 5 . 591 . 1 1 6 PHE HE2 H -2.237 5.916 3.973 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE2 . . . . . . . . . c34017_5lfh 1 . 5 . 592 . 1 1 6 PHE HZ H -4.352 4.682 4.289 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HZ . . . . . . . . . c34017_5lfh 1 . 5 . 593 . 1 1 6 PHE N N 0.466 1.509 4.050 . . . 1.0 . . . . . . . . . . . . A . 6 PHE N . . . . . . . . . c34017_5lfh 1 . 5 . 594 . 1 1 6 PHE O O 1.834 -0.306 6.709 . . . 1.0 . . . . . . . . . . . . A . 6 PHE O . . . . . . . . . c34017_5lfh 1 . 5 . 595 . 1 1 7 PHE C C 0.126 -3.080 5.531 . . . 1.0 . . . . . . . . . . . . A . 7 PHE C . . . . . . . . . c34017_5lfh 1 . 5 . 596 . 1 1 7 PHE CA C -0.447 -1.954 6.492 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CA . . . . . . . . . c34017_5lfh 1 . 5 . 597 . 1 1 7 PHE CB C -1.964 -2.179 6.831 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CB . . . . . . . . . c34017_5lfh 1 . 5 . 598 . 1 1 7 PHE CD1 C -2.207 -0.459 8.738 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CD1 . . . . . . . . . c34017_5lfh 1 . 5 . 599 . 1 1 7 PHE CD2 C -4.031 -0.720 7.177 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CD2 . . . . . . . . . c34017_5lfh 1 . 5 . 600 . 1 1 7 PHE CE1 C -2.892 0.580 9.364 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CE1 . . . . . . . . . c34017_5lfh 1 . 5 . 601 . 1 1 7 PHE CE2 C -4.721 0.311 7.813 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CE2 . . . . . . . . . c34017_5lfh 1 . 5 . 602 . 1 1 7 PHE CG C -2.760 -1.106 7.626 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CG . . . . . . . . . c34017_5lfh 1 . 5 . 603 . 1 1 7 PHE CZ C -4.147 0.965 8.899 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CZ . . . . . . . . . c34017_5lfh 1 . 5 . 604 . 1 1 7 PHE H H -1.086 -0.004 5.664 . . . 1.0 . . . . . . . . . . . . A . 7 PHE H . . . . . . . . . c34017_5lfh 1 . 5 . 605 . 1 1 7 PHE HA H 0.112 -2.071 7.443 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HA . . . . . . . . . c34017_5lfh 1 . 5 . 606 . 1 1 7 PHE HB2 H -2.488 -2.388 5.879 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HB2 . . . . . . . . . c34017_5lfh 1 . 5 . 607 . 1 1 7 PHE HB3 H -2.054 -3.132 7.387 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HB3 . . . . . . . . . c34017_5lfh 1 . 5 . 608 . 1 1 7 PHE HD1 H -1.223 -0.730 9.096 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HD1 . . . . . . . . . c34017_5lfh 1 . 5 . 609 . 1 1 7 PHE HD2 H -4.485 -1.207 6.327 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HD2 . . . . . . . . . c34017_5lfh 1 . 5 . 610 . 1 1 7 PHE HE1 H -2.443 1.098 10.200 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HE1 . . . . . . . . . c34017_5lfh 1 . 5 . 611 . 1 1 7 PHE HE2 H -5.696 0.610 7.459 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HE2 . . . . . . . . . c34017_5lfh 1 . 5 . 612 . 1 1 7 PHE HZ H -4.671 1.779 9.381 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HZ . . . . . . . . . c34017_5lfh 1 . 5 . 613 . 1 1 7 PHE N N -0.291 -0.544 6.013 . . . 1.0 . . . . . . . . . . . . A . 7 PHE N . . . . . . . . . c34017_5lfh 1 . 5 . 614 . 1 1 7 PHE O O -0.276 -4.242 5.638 . . . 1.0 . . . . . . . . . . . . A . 7 PHE O . . . . . . . . . c34017_5lfh 1 . 5 . 615 . 1 1 8 CYS C C 3.250 -3.880 4.164 . . . 1.0 . . . . . . . . . . . . A . 8 CYS C . . . . . . . . . c34017_5lfh 1 . 5 . 616 . 1 1 8 CYS CA C 1.768 -3.726 3.732 . . . 1.0 . . . . . . . . . . . . A . 8 CYS CA . . . . . . . . . c34017_5lfh 1 . 5 . 617 . 1 1 8 CYS CB C 1.698 -3.215 2.272 . . . 1.0 . . . . . . . . . . . . A . 8 CYS CB . . . . . . . . . c34017_5lfh 1 . 5 . 618 . 1 1 8 CYS H H 1.400 -1.790 4.716 . . . 1.0 . . . . . . . . . . . . A . 8 CYS H . . . . . . . . . c34017_5lfh 1 . 5 . 619 . 1 1 8 CYS HA H 1.293 -4.727 3.775 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HA . . . . . . . . . c34017_5lfh 1 . 5 . 620 . 1 1 8 CYS HB2 H 1.780 -2.111 2.211 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HB2 . . . . . . . . . c34017_5lfh 1 . 5 . 621 . 1 1 8 CYS HB3 H 2.542 -3.597 1.668 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HB3 . . . . . . . . . c34017_5lfh 1 . 5 . 622 . 1 1 8 CYS N N 1.066 -2.755 4.616 . . . 1.0 . . . . . . . . . . . . A . 8 CYS N . . . . . . . . . c34017_5lfh 1 . 5 . 623 . 1 1 8 CYS O O 4.038 -2.843 4.538 . . . 1.0 . . . . . . . . . . . . A . 8 CYS O . . . . . . . . . c34017_5lfh 1 . 5 . 624 . 1 1 8 CYS OXT O 3.672 -5.176 4.125 . . . 1.0 . . . . . . . . . . . . A . 8 CYS OXT . . . . . . . . . c34017_5lfh 1 . 5 . 625 . 1 1 8 CYS SG S 0.205 -3.744 1.410 . . . 1.0 . . . . . . . . . . . . A . 8 CYS SG . . . . . . . . . c34017_5lfh 1 . 6 . 626 . 1 1 1 ACE C C -8.010 -2.388 3.907 . . . 1.0 . . . . . . . . . . . . A . 1 ACE C . . . . . . . . . c34017_5lfh 1 . 6 . 627 . 1 1 1 ACE CH3 C -7.600 -3.786 4.339 . . . 1.0 . . . . . . . . . . . . A . 1 ACE CH3 . . . . . . . . . c34017_5lfh 1 . 6 . 628 . 1 1 1 ACE H1 H -8.494 -4.419 4.487 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H1 . . . . . . . . . c34017_5lfh 1 . 6 . 629 . 1 1 1 ACE H2 H -6.966 -4.293 3.588 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H2 . . . . . . . . . c34017_5lfh 1 . 6 . 630 . 1 1 1 ACE H3 H -7.052 -3.759 5.297 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H3 . . . . . . . . . c34017_5lfh 1 . 6 . 631 . 1 1 1 ACE O O -9.164 -1.989 4.062 . . . 1.0 . . . . . . . . . . . . A . 1 ACE O . . . . . . . . . c34017_5lfh 1 . 6 . 632 . 1 1 2 ARG C C -6.705 -0.221 1.351 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . c34017_5lfh 1 . 6 . 633 . 1 1 2 ARG CA C -7.264 -0.283 2.820 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . c34017_5lfh 1 . 6 . 634 . 1 1 2 ARG CB C -6.718 0.721 3.891 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . c34017_5lfh 1 . 6 . 635 . 1 1 2 ARG CD C -8.120 2.860 4.505 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . c34017_5lfh 1 . 6 . 636 . 1 1 2 ARG CG C -7.004 2.232 3.652 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . c34017_5lfh 1 . 6 . 637 . 1 1 2 ARG CZ C -10.626 2.886 4.492 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . c34017_5lfh 1 . 6 . 638 . 1 1 2 ARG H H -6.160 -2.170 3.258 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . c34017_5lfh 1 . 6 . 639 . 1 1 2 ARG HA H -8.350 -0.098 2.707 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . c34017_5lfh 1 . 6 . 640 . 1 1 2 ARG HB2 H -7.105 0.440 4.892 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . c34017_5lfh 1 . 6 . 641 . 1 1 2 ARG HB3 H -5.624 0.571 3.990 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . c34017_5lfh 1 . 6 . 642 . 1 1 2 ARG HD2 H -7.960 2.621 5.578 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . c34017_5lfh 1 . 6 . 643 . 1 1 2 ARG HD3 H -8.037 3.965 4.425 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . c34017_5lfh 1 . 6 . 644 . 1 1 2 ARG HE H -9.555 1.671 3.347 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . c34017_5lfh 1 . 6 . 645 . 1 1 2 ARG HG2 H -6.073 2.790 3.874 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . c34017_5lfh 1 . 6 . 646 . 1 1 2 ARG HG3 H -7.190 2.457 2.582 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . c34017_5lfh 1 . 6 . 647 . 1 1 2 ARG HH11 H -12.605 2.779 4.335 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . c34017_5lfh 1 . 6 . 648 . 1 1 2 ARG HH12 H -11.623 1.672 3.275 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . c34017_5lfh 1 . 6 . 649 . 1 1 2 ARG HH21 H -11.659 4.124 5.694 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . c34017_5lfh 1 . 6 . 650 . 1 1 2 ARG HH22 H -9.832 4.147 5.771 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . c34017_5lfh 1 . 6 . 651 . 1 1 2 ARG N N -7.035 -1.650 3.376 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . c34017_5lfh 1 . 6 . 652 . 1 1 2 ARG NE N -9.463 2.409 4.049 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . c34017_5lfh 1 . 6 . 653 . 1 1 2 ARG NH1 N -11.723 2.400 3.985 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . c34017_5lfh 1 . 6 . 654 . 1 1 2 ARG NH2 N -10.728 3.817 5.408 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . c34017_5lfh 1 . 6 . 655 . 1 1 2 ARG O O -7.081 -1.043 0.513 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . c34017_5lfh 1 . 6 . 656 . 1 1 3 ALA C C -3.650 -0.067 -0.216 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c34017_5lfh 1 . 6 . 657 . 1 1 3 ALA CA C -5.017 0.713 -0.239 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c34017_5lfh 1 . 6 . 658 . 1 1 3 ALA CB C -4.788 2.205 -0.559 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c34017_5lfh 1 . 6 . 659 . 1 1 3 ALA H H -5.590 1.375 1.789 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c34017_5lfh 1 . 6 . 660 . 1 1 3 ALA HA H -5.617 0.277 -1.063 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . c34017_5lfh 1 . 6 . 661 . 1 1 3 ALA HB1 H -4.267 2.331 -1.527 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . c34017_5lfh 1 . 6 . 662 . 1 1 3 ALA HB2 H -5.739 2.767 -0.642 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . c34017_5lfh 1 . 6 . 663 . 1 1 3 ALA HB3 H -4.169 2.712 0.208 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . c34017_5lfh 1 . 6 . 664 . 1 1 3 ALA N N -5.807 0.725 1.027 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c34017_5lfh 1 . 6 . 665 . 1 1 3 ALA O O -2.942 -0.100 -1.225 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c34017_5lfh 1 . 6 . 666 . 1 1 4 . C C -0.690 -0.198 1.047 . . . 1.0 . . . . . . . . . . . . A . 4 DCY C . . . . . . . . . c34017_5lfh 1 . 6 . 667 . 1 1 4 . CA C -1.898 -1.196 1.186 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CA . . . . . . . . . c34017_5lfh 1 . 6 . 668 . 1 1 4 . CB C -1.960 -1.827 2.610 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CB . . . . . . . . . c34017_5lfh 1 . 6 . 669 . 1 1 4 . H H -4.000 -0.668 1.637 . . . 1.0 . . . . . . . . . . . . A . 4 DCY H . . . . . . . . . c34017_5lfh 1 . 6 . 670 . 1 1 4 . HA H -1.726 -2.006 0.451 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HA . . . . . . . . . c34017_5lfh 1 . 6 . 671 . 1 1 4 . HB2 H -1.298 -1.296 3.321 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB2 . . . . . . . . . c34017_5lfh 1 . 6 . 672 . 1 1 4 . HB3 H -2.958 -1.795 3.091 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB3 . . . . . . . . . c34017_5lfh 1 . 6 . 673 . 1 1 4 . N N -3.256 -0.640 0.935 . . . 1.0 . . . . . . . . . . . . A . 4 DCY N . . . . . . . . . c34017_5lfh 1 . 6 . 674 . 1 1 4 . O O 0.382 -0.585 0.577 . . . 1.0 . . . . . . . . . . . . A . 4 DCY O . . . . . . . . . c34017_5lfh 1 . 6 . 675 . 1 1 4 . SG S -1.456 -3.556 2.607 . . . 1.0 . . . . . . . . . . . . A . 4 DCY SG . . . . . . . . . c34017_5lfh 1 . 6 . 676 . 1 1 5 ARG C C 1.060 2.045 2.982 . . . 1.0 . . . . . . . . . . . . A . 5 ARG C . . . . . . . . . c34017_5lfh 1 . 6 . 677 . 1 1 5 ARG CA C 0.262 2.056 1.625 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CA . . . . . . . . . c34017_5lfh 1 . 6 . 678 . 1 1 5 ARG CB C -0.338 3.473 1.331 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CB . . . . . . . . . c34017_5lfh 1 . 6 . 679 . 1 1 5 ARG CD C -0.092 5.657 -0.057 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CD . . . . . . . . . c34017_5lfh 1 . 6 . 680 . 1 1 5 ARG CG C 0.329 4.185 0.132 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CG . . . . . . . . . c34017_5lfh 1 . 6 . 681 . 1 1 5 ARG CZ C -1.689 6.944 -1.497 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CZ . . . . . . . . . c34017_5lfh 1 . 6 . 682 . 1 1 5 ARG H H -1.817 1.263 1.774 . . . 1.0 . . . . . . . . . . . . A . 5 ARG H . . . . . . . . . c34017_5lfh 1 . 6 . 683 . 1 1 5 ARG HA H 1.027 1.822 0.855 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HA . . . . . . . . . c34017_5lfh 1 . 6 . 684 . 1 1 5 ARG HB2 H -1.434 3.448 1.167 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB2 . . . . . . . . . c34017_5lfh 1 . 6 . 685 . 1 1 5 ARG HB3 H -0.239 4.118 2.228 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB3 . . . . . . . . . c34017_5lfh 1 . 6 . 686 . 1 1 5 ARG HD2 H -0.292 6.134 0.926 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD2 . . . . . . . . . c34017_5lfh 1 . 6 . 687 . 1 1 5 ARG HD3 H 0.778 6.203 -0.479 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD3 . . . . . . . . . c34017_5lfh 1 . 6 . 688 . 1 1 5 ARG HE H -1.757 4.965 -1.308 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HE . . . . . . . . . c34017_5lfh 1 . 6 . 689 . 1 1 5 ARG HG2 H 1.427 4.162 0.288 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG2 . . . . . . . . . c34017_5lfh 1 . 6 . 690 . 1 1 5 ARG HG3 H 0.176 3.597 -0.796 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG3 . . . . . . . . . c34017_5lfh 1 . 6 . 691 . 1 1 5 ARG HH11 H -2.932 7.800 -2.788 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH11 . . . . . . . . . c34017_5lfh 1 . 6 . 692 . 1 1 5 ARG HH12 H -3.005 5.987 -2.641 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH12 . . . . . . . . . c34017_5lfh 1 . 6 . 693 . 1 1 5 ARG HH21 H -1.563 8.950 -1.635 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH21 . . . . . . . . . c34017_5lfh 1 . 6 . 694 . 1 1 5 ARG HH22 H -0.455 8.075 -0.471 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH22 . . . . . . . . . c34017_5lfh 1 . 6 . 695 . 1 1 5 ARG N N -0.851 1.061 1.499 . . . 1.0 . . . . . . . . . . . . A . 5 ARG N . . . . . . . . . c34017_5lfh 1 . 6 . 696 . 1 1 5 ARG NE N -1.265 5.794 -0.965 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NE . . . . . . . . . c34017_5lfh 1 . 6 . 697 . 1 1 5 ARG NH1 N -2.643 6.907 -2.382 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH1 . . . . . . . . . c34017_5lfh 1 . 6 . 698 . 1 1 5 ARG NH2 N -1.193 8.115 -1.178 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH2 . . . . . . . . . c34017_5lfh 1 . 6 . 699 . 1 1 5 ARG O O 2.197 2.516 3.046 . . . 1.0 . . . . . . . . . . . . A . 5 ARG O . . . . . . . . . c34017_5lfh 1 . 6 . 700 . 1 1 6 PHE C C 0.855 0.174 6.104 . . . 1.0 . . . . . . . . . . . . A . 6 PHE C . . . . . . . . . c34017_5lfh 1 . 6 . 701 . 1 1 6 PHE CA C 0.928 1.600 5.464 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CA . . . . . . . . . c34017_5lfh 1 . 6 . 702 . 1 1 6 PHE CB C 0.239 2.712 6.340 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CB . . . . . . . . . c34017_5lfh 1 . 6 . 703 . 1 1 6 PHE CD1 C -2.298 2.620 6.024 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD1 . . . . . . . . . c34017_5lfh 1 . 6 . 704 . 1 1 6 PHE CD2 C -1.104 4.531 5.160 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD2 . . . . . . . . . c34017_5lfh 1 . 6 . 705 . 1 1 6 PHE CE1 C -3.479 3.107 5.468 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE1 . . . . . . . . . c34017_5lfh 1 . 6 . 706 . 1 1 6 PHE CE2 C -2.284 5.018 4.605 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE2 . . . . . . . . . c34017_5lfh 1 . 6 . 707 . 1 1 6 PHE CG C -1.102 3.324 5.869 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CG . . . . . . . . . c34017_5lfh 1 . 6 . 708 . 1 1 6 PHE CZ C -3.471 4.305 4.756 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CZ . . . . . . . . . c34017_5lfh 1 . 6 . 709 . 1 1 6 PHE H H -0.508 1.220 3.823 . . . 1.0 . . . . . . . . . . . . A . 6 PHE H . . . . . . . . . c34017_5lfh 1 . 6 . 710 . 1 1 6 PHE HA H 2.012 1.838 5.455 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HA . . . . . . . . . c34017_5lfh 1 . 6 . 711 . 1 1 6 PHE HB2 H 0.115 2.357 7.383 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB2 . . . . . . . . . c34017_5lfh 1 . 6 . 712 . 1 1 6 PHE HB3 H 0.971 3.533 6.464 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB3 . . . . . . . . . c34017_5lfh 1 . 6 . 713 . 1 1 6 PHE HD1 H -2.312 1.684 6.559 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD1 . . . . . . . . . c34017_5lfh 1 . 6 . 714 . 1 1 6 PHE HD2 H -0.183 5.079 5.014 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD2 . . . . . . . . . c34017_5lfh 1 . 6 . 715 . 1 1 6 PHE HE1 H -4.399 2.553 5.594 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE1 . . . . . . . . . c34017_5lfh 1 . 6 . 716 . 1 1 6 PHE HE2 H -2.276 5.948 4.053 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE2 . . . . . . . . . c34017_5lfh 1 . 6 . 717 . 1 1 6 PHE HZ H -4.382 4.687 4.320 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HZ . . . . . . . . . c34017_5lfh 1 . 6 . 718 . 1 1 6 PHE N N 0.428 1.561 4.057 . . . 1.0 . . . . . . . . . . . . A . 6 PHE N . . . . . . . . . c34017_5lfh 1 . 6 . 719 . 1 1 6 PHE O O 1.852 -0.296 6.657 . . . 1.0 . . . . . . . . . . . . A . 6 PHE O . . . . . . . . . c34017_5lfh 1 . 6 . 720 . 1 1 7 PHE C C 0.138 -3.076 5.519 . . . 1.0 . . . . . . . . . . . . A . 7 PHE C . . . . . . . . . c34017_5lfh 1 . 6 . 721 . 1 1 7 PHE CA C -0.430 -1.948 6.480 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CA . . . . . . . . . c34017_5lfh 1 . 6 . 722 . 1 1 7 PHE CB C -1.945 -2.178 6.824 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CB . . . . . . . . . c34017_5lfh 1 . 6 . 723 . 1 1 7 PHE CD1 C -2.197 -0.450 8.723 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CD1 . . . . . . . . . c34017_5lfh 1 . 6 . 724 . 1 1 7 PHE CD2 C -4.030 -0.747 7.181 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CD2 . . . . . . . . . c34017_5lfh 1 . 6 . 725 . 1 1 7 PHE CE1 C -2.891 0.581 9.352 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CE1 . . . . . . . . . c34017_5lfh 1 . 6 . 726 . 1 1 7 PHE CE2 C -4.730 0.275 7.818 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CE2 . . . . . . . . . c34017_5lfh 1 . 6 . 727 . 1 1 7 PHE CG C -2.749 -1.111 7.619 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CG . . . . . . . . . c34017_5lfh 1 . 6 . 728 . 1 1 7 PHE CZ C -4.157 0.943 8.897 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CZ . . . . . . . . . c34017_5lfh 1 . 6 . 729 . 1 1 7 PHE H H -1.087 -0.001 5.661 . . . 1.0 . . . . . . . . . . . . A . 7 PHE H . . . . . . . . . c34017_5lfh 1 . 6 . 730 . 1 1 7 PHE HA H 0.133 -2.059 7.428 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HA . . . . . . . . . c34017_5lfh 1 . 6 . 731 . 1 1 7 PHE HB2 H -2.473 -2.392 5.874 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HB2 . . . . . . . . . c34017_5lfh 1 . 6 . 732 . 1 1 7 PHE HB3 H -2.029 -3.130 7.382 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HB3 . . . . . . . . . c34017_5lfh 1 . 6 . 733 . 1 1 7 PHE HD1 H -1.206 -0.705 9.074 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HD1 . . . . . . . . . c34017_5lfh 1 . 6 . 734 . 1 1 7 PHE HD2 H -4.484 -1.246 6.338 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HD2 . . . . . . . . . c34017_5lfh 1 . 6 . 735 . 1 1 7 PHE HE1 H -2.444 1.109 10.182 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HE1 . . . . . . . . . c34017_5lfh 1 . 6 . 736 . 1 1 7 PHE HE2 H -5.715 0.557 7.471 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HE2 . . . . . . . . . c34017_5lfh 1 . 6 . 737 . 1 1 7 PHE HZ H -4.691 1.749 9.379 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HZ . . . . . . . . . c34017_5lfh 1 . 6 . 738 . 1 1 7 PHE N N -0.284 -0.540 5.993 . . . 1.0 . . . . . . . . . . . . A . 7 PHE N . . . . . . . . . c34017_5lfh 1 . 6 . 739 . 1 1 7 PHE O O -0.288 -4.230 5.615 . . . 1.0 . . . . . . . . . . . . A . 7 PHE O . . . . . . . . . c34017_5lfh 1 . 6 . 740 . 1 1 8 CYS C C 3.225 -3.990 4.216 . . . 1.0 . . . . . . . . . . . . A . 8 CYS C . . . . . . . . . c34017_5lfh 1 . 6 . 741 . 1 1 8 CYS CA C 1.765 -3.755 3.724 . . . 1.0 . . . . . . . . . . . . A . 8 CYS CA . . . . . . . . . c34017_5lfh 1 . 6 . 742 . 1 1 8 CYS CB C 1.648 -3.261 2.257 . . . 1.0 . . . . . . . . . . . . A . 8 CYS CB . . . . . . . . . c34017_5lfh 1 . 6 . 743 . 1 1 8 CYS H H 1.417 -1.795 4.691 . . . 1.0 . . . . . . . . . . . . A . 8 CYS H . . . . . . . . . c34017_5lfh 1 . 6 . 744 . 1 1 8 CYS HA H 1.272 -4.745 3.779 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HA . . . . . . . . . c34017_5lfh 1 . 6 . 745 . 1 1 8 CYS HB2 H 1.727 -2.160 2.179 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HB2 . . . . . . . . . c34017_5lfh 1 . 6 . 746 . 1 1 8 CYS HB3 H 2.480 -3.650 1.640 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HB3 . . . . . . . . . c34017_5lfh 1 . 6 . 747 . 1 1 8 CYS N N 1.097 -2.768 4.617 . . . 1.0 . . . . . . . . . . . . A . 8 CYS N . . . . . . . . . c34017_5lfh 1 . 6 . 748 . 1 1 8 CYS O O 3.533 -4.827 5.237 . . . 1.0 . . . . . . . . . . . . A . 8 CYS O . . . . . . . . . c34017_5lfh 1 . 6 . 749 . 1 1 8 CYS OXT O 4.170 -3.278 3.528 . . . 1.0 . . . . . . . . . . . . A . 8 CYS OXT . . . . . . . . . c34017_5lfh 1 . 6 . 750 . 1 1 8 CYS SG S 0.137 -3.806 1.436 . . . 1.0 . . . . . . . . . . . . A . 8 CYS SG . . . . . . . . . c34017_5lfh 1 . 7 . 751 . 1 1 1 ACE C C -7.166 -2.882 3.419 . . . 1.0 . . . . . . . . . . . . A . 1 ACE C . . . . . . . . . c34017_5lfh 1 . 7 . 752 . 1 1 1 ACE CH3 C -6.365 -3.983 4.097 . . . 1.0 . . . . . . . . . . . . A . 1 ACE CH3 . . . . . . . . . c34017_5lfh 1 . 7 . 753 . 1 1 1 ACE H1 H -7.048 -4.690 4.600 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H1 . . . . . . . . . c34017_5lfh 1 . 7 . 754 . 1 1 1 ACE H2 H -5.794 -4.558 3.347 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H2 . . . . . . . . . c34017_5lfh 1 . 7 . 755 . 1 1 1 ACE H3 H -5.657 -3.613 4.860 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H3 . . . . . . . . . c34017_5lfh 1 . 7 . 756 . 1 1 1 ACE O O -8.251 -3.134 2.898 . . . 1.0 . . . . . . . . . . . . A . 1 ACE O . . . . . . . . . c34017_5lfh 1 . 7 . 757 . 1 1 2 ARG C C -6.717 -0.193 1.394 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . c34017_5lfh 1 . 7 . 758 . 1 1 2 ARG CA C -7.269 -0.466 2.836 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . c34017_5lfh 1 . 7 . 759 . 1 1 2 ARG CB C -7.177 0.685 3.898 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . c34017_5lfh 1 . 7 . 760 . 1 1 2 ARG CD C -9.667 1.473 4.187 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . c34017_5lfh 1 . 7 . 761 . 1 1 2 ARG CG C -8.406 0.834 4.829 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . c34017_5lfh 1 . 7 . 762 . 1 1 2 ARG CZ C -9.227 3.960 4.188 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . c34017_5lfh 1 . 7 . 763 . 1 1 2 ARG H H -5.736 -1.635 3.957 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . c34017_5lfh 1 . 7 . 764 . 1 1 2 ARG HA H -8.344 -0.670 2.659 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . c34017_5lfh 1 . 7 . 765 . 1 1 2 ARG HB2 H -6.264 0.579 4.519 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . c34017_5lfh 1 . 7 . 766 . 1 1 2 ARG HB3 H -7.020 1.661 3.406 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . c34017_5lfh 1 . 7 . 767 . 1 1 2 ARG HD2 H -10.063 0.780 3.417 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . c34017_5lfh 1 . 7 . 768 . 1 1 2 ARG HD3 H -10.492 1.526 4.926 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . c34017_5lfh 1 . 7 . 769 . 1 1 2 ARG HE H -9.387 2.890 2.527 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . c34017_5lfh 1 . 7 . 770 . 1 1 2 ARG HG2 H -8.671 -0.159 5.249 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . c34017_5lfh 1 . 7 . 771 . 1 1 2 ARG HG3 H -8.106 1.427 5.712 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . c34017_5lfh 1 . 7 . 772 . 1 1 2 ARG HH11 H -8.793 5.889 3.990 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . c34017_5lfh 1 . 7 . 773 . 1 1 2 ARG HH12 H -8.927 4.906 2.466 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . c34017_5lfh 1 . 7 . 774 . 1 1 2 ARG HH21 H -9.103 4.999 5.907 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . c34017_5lfh 1 . 7 . 775 . 1 1 2 ARG HH22 H -9.510 3.215 5.975 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . c34017_5lfh 1 . 7 . 776 . 1 1 2 ARG N N -6.616 -1.667 3.439 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . c34017_5lfh 1 . 7 . 777 . 1 1 2 ARG NE N -9.439 2.807 3.549 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . c34017_5lfh 1 . 7 . 778 . 1 1 2 ARG NH1 N -8.955 5.019 3.481 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . c34017_5lfh 1 . 7 . 779 . 1 1 2 ARG NH2 N -9.273 4.083 5.490 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . c34017_5lfh 1 . 7 . 780 . 1 1 2 ARG O O -7.005 -0.970 0.483 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . c34017_5lfh 1 . 7 . 781 . 1 1 3 ALA C C -3.745 0.138 -0.124 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c34017_5lfh 1 . 7 . 782 . 1 1 3 ALA CA C -5.074 0.980 -0.074 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c34017_5lfh 1 . 7 . 783 . 1 1 3 ALA CB C -4.766 2.488 -0.197 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c34017_5lfh 1 . 7 . 784 . 1 1 3 ALA H H -5.735 1.454 1.977 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c34017_5lfh 1 . 7 . 785 . 1 1 3 ALA HA H -5.671 0.682 -0.958 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . c34017_5lfh 1 . 7 . 786 . 1 1 3 ALA HB1 H -5.685 3.104 -0.226 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . c34017_5lfh 1 . 7 . 787 . 1 1 3 ALA HB2 H -4.138 2.861 0.635 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . c34017_5lfh 1 . 7 . 788 . 1 1 3 ALA HB3 H -4.215 2.706 -1.131 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . c34017_5lfh 1 . 7 . 789 . 1 1 3 ALA N N -5.907 0.859 1.163 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c34017_5lfh 1 . 7 . 790 . 1 1 3 ALA O O -3.045 0.145 -1.139 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c34017_5lfh 1 . 7 . 791 . 1 1 4 . C C -0.773 -0.278 1.026 . . . 1.0 . . . . . . . . . . . . A . 4 DCY C . . . . . . . . . c34017_5lfh 1 . 7 . 792 . 1 1 4 . CA C -2.054 -1.180 1.195 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CA . . . . . . . . . c34017_5lfh 1 . 7 . 793 . 1 1 4 . CB C -2.146 -1.801 2.624 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CB . . . . . . . . . c34017_5lfh 1 . 7 . 794 . 1 1 4 . H H -4.134 -0.599 1.667 . . . 1.0 . . . . . . . . . . . . A . 4 DCY H . . . . . . . . . c34017_5lfh 1 . 7 . 795 . 1 1 4 . HA H -1.966 -2.004 0.458 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HA . . . . . . . . . c34017_5lfh 1 . 7 . 796 . 1 1 4 . HB2 H -1.506 -1.258 3.346 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB2 . . . . . . . . . c34017_5lfh 1 . 7 . 797 . 1 1 4 . HB3 H -3.155 -1.776 3.078 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB3 . . . . . . . . . c34017_5lfh 1 . 7 . 798 . 1 1 4 . N N -3.374 -0.528 0.985 . . . 1.0 . . . . . . . . . . . . A . 4 DCY N . . . . . . . . . c34017_5lfh 1 . 7 . 799 . 1 1 4 . O O 0.262 -0.745 0.552 . . . 1.0 . . . . . . . . . . . . A . 4 DCY O . . . . . . . . . c34017_5lfh 1 . 7 . 800 . 1 1 4 . SG S -1.651 -3.531 2.649 . . . 1.0 . . . . . . . . . . . . A . 4 DCY SG . . . . . . . . . c34017_5lfh 1 . 7 . 801 . 1 1 5 ARG C C 1.144 1.976 2.856 . . . 1.0 . . . . . . . . . . . . A . 5 ARG C . . . . . . . . . c34017_5lfh 1 . 7 . 802 . 1 1 5 ARG CA C 0.323 1.936 1.515 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CA . . . . . . . . . c34017_5lfh 1 . 7 . 803 . 1 1 5 ARG CB C -0.228 3.364 1.184 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CB . . . . . . . . . c34017_5lfh 1 . 7 . 804 . 1 1 5 ARG CD C 0.561 5.350 -0.291 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CD . . . . . . . . . c34017_5lfh 1 . 7 . 805 . 1 1 5 ARG CG C 0.091 3.882 -0.244 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CG . . . . . . . . . c34017_5lfh 1 . 7 . 806 . 1 1 5 ARG CZ C 2.722 6.527 0.226 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CZ . . . . . . . . . c34017_5lfh 1 . 7 . 807 . 1 1 5 ARG H H -1.798 1.275 1.706 . . . 1.0 . . . . . . . . . . . . A . 5 ARG H . . . . . . . . . c34017_5lfh 1 . 7 . 808 . 1 1 5 ARG HA H 1.068 1.638 0.750 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HA . . . . . . . . . c34017_5lfh 1 . 7 . 809 . 1 1 5 ARG HB2 H -1.320 3.446 1.363 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB2 . . . . . . . . . c34017_5lfh 1 . 7 . 810 . 1 1 5 ARG HB3 H 0.159 4.094 1.924 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB3 . . . . . . . . . c34017_5lfh 1 . 7 . 811 . 1 1 5 ARG HD2 H 0.549 5.694 -1.346 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD2 . . . . . . . . . c34017_5lfh 1 . 7 . 812 . 1 1 5 ARG HD3 H -0.156 5.999 0.256 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD3 . . . . . . . . . c34017_5lfh 1 . 7 . 813 . 1 1 5 ARG HE H 2.345 4.656 0.778 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HE . . . . . . . . . c34017_5lfh 1 . 7 . 814 . 1 1 5 ARG HG2 H 0.842 3.246 -0.755 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG2 . . . . . . . . . c34017_5lfh 1 . 7 . 815 . 1 1 5 ARG HG3 H -0.813 3.763 -0.871 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG3 . . . . . . . . . c34017_5lfh 1 . 7 . 816 . 1 1 5 ARG HH11 H 4.515 7.264 0.665 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH11 . . . . . . . . . c34017_5lfh 1 . 7 . 817 . 1 1 5 ARG HH12 H 4.176 5.541 1.149 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH12 . . . . . . . . . c34017_5lfh 1 . 7 . 818 . 1 1 5 ARG HH21 H 3.028 8.435 -0.329 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH21 . . . . . . . . . c34017_5lfh 1 . 7 . 819 . 1 1 5 ARG HH22 H 1.406 7.665 -0.683 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH22 . . . . . . . . . c34017_5lfh 1 . 7 . 820 . 1 1 5 ARG N N -0.845 0.999 1.451 . . . 1.0 . . . . . . . . . . . . A . 5 ARG N . . . . . . . . . c34017_5lfh 1 . 7 . 821 . 1 1 5 ARG NE N 1.932 5.457 0.289 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NE . . . . . . . . . c34017_5lfh 1 . 7 . 822 . 1 1 5 ARG NH1 N 3.916 6.439 0.736 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH1 . . . . . . . . . c34017_5lfh 1 . 7 . 823 . 1 1 5 ARG NH2 N 2.361 7.661 -0.320 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH2 . . . . . . . . . c34017_5lfh 1 . 7 . 824 . 1 1 5 ARG O O 2.230 2.561 2.899 . . . 1.0 . . . . . . . . . . . . A . 5 ARG O . . . . . . . . . c34017_5lfh 1 . 7 . 825 . 1 1 6 PHE C C 0.867 0.231 6.105 . . . 1.0 . . . . . . . . . . . . A . 6 PHE C . . . . . . . . . c34017_5lfh 1 . 7 . 826 . 1 1 6 PHE CA C 1.057 1.582 5.342 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CA . . . . . . . . . c34017_5lfh 1 . 7 . 827 . 1 1 6 PHE CB C 0.457 2.823 6.095 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CB . . . . . . . . . c34017_5lfh 1 . 7 . 828 . 1 1 6 PHE CD1 C -2.106 2.825 5.996 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD1 . . . . . . . . . c34017_5lfh 1 . 7 . 829 . 1 1 6 PHE CD2 C -0.902 4.503 4.747 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD2 . . . . . . . . . c34017_5lfh 1 . 7 . 830 . 1 1 6 PHE CE1 C -3.308 3.305 5.475 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE1 . . . . . . . . . c34017_5lfh 1 . 7 . 831 . 1 1 6 PHE CE2 C -2.102 4.983 4.229 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE2 . . . . . . . . . c34017_5lfh 1 . 7 . 832 . 1 1 6 PHE CG C -0.893 3.415 5.627 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CG . . . . . . . . . c34017_5lfh 1 . 7 . 833 . 1 1 6 PHE CZ C -3.304 4.379 4.589 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CZ . . . . . . . . . c34017_5lfh 1 . 7 . 834 . 1 1 6 PHE H H -0.320 0.997 3.709 . . . 1.0 . . . . . . . . . . . . A . 6 PHE H . . . . . . . . . c34017_5lfh 1 . 7 . 835 . 1 1 6 PHE HA H 2.157 1.730 5.323 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HA . . . . . . . . . c34017_5lfh 1 . 7 . 836 . 1 1 6 PHE HB2 H 0.397 2.615 7.181 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB2 . . . . . . . . . c34017_5lfh 1 . 7 . 837 . 1 1 6 PHE HB3 H 1.217 3.628 6.056 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB3 . . . . . . . . . c34017_5lfh 1 . 7 . 838 . 1 1 6 PHE HD1 H -2.119 1.990 6.679 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD1 . . . . . . . . . c34017_5lfh 1 . 7 . 839 . 1 1 6 PHE HD2 H 0.026 4.967 4.444 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD2 . . . . . . . . . c34017_5lfh 1 . 7 . 840 . 1 1 6 PHE HE1 H -4.242 2.843 5.762 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE1 . . . . . . . . . c34017_5lfh 1 . 7 . 841 . 1 1 6 PHE HE2 H -2.099 5.820 3.544 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE2 . . . . . . . . . c34017_5lfh 1 . 7 . 842 . 1 1 6 PHE HZ H -4.234 4.754 4.185 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HZ . . . . . . . . . c34017_5lfh 1 . 7 . 843 . 1 1 6 PHE N N 0.578 1.434 3.936 . . . 1.0 . . . . . . . . . . . . A . 6 PHE N . . . . . . . . . c34017_5lfh 1 . 7 . 844 . 1 1 6 PHE O O 1.826 -0.270 6.695 . . . 1.0 . . . . . . . . . . . . A . 6 PHE O . . . . . . . . . c34017_5lfh 1 . 7 . 845 . 1 1 7 PHE C C -0.088 -2.968 5.609 . . . 1.0 . . . . . . . . . . . . A . 7 PHE C . . . . . . . . . c34017_5lfh 1 . 7 . 846 . 1 1 7 PHE CA C -0.550 -1.786 6.565 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CA . . . . . . . . . c34017_5lfh 1 . 7 . 847 . 1 1 7 PHE CB C -2.061 -1.897 6.971 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CB . . . . . . . . . c34017_5lfh 1 . 7 . 848 . 1 1 7 PHE CD1 C -3.997 -0.295 7.425 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CD1 . . . . . . . . . c34017_5lfh 1 . 7 . 849 . 1 1 7 PHE CD2 C -2.075 -0.164 8.882 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CD2 . . . . . . . . . c34017_5lfh 1 . 7 . 850 . 1 1 7 PHE CE1 C -4.578 0.779 8.097 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CE1 . . . . . . . . . c34017_5lfh 1 . 7 . 851 . 1 1 7 PHE CE2 C -2.651 0.920 9.544 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CE2 . . . . . . . . . c34017_5lfh 1 . 7 . 852 . 1 1 7 PHE CG C -2.733 -0.770 7.804 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CG . . . . . . . . . c34017_5lfh 1 . 7 . 853 . 1 1 7 PHE CZ C -3.901 1.390 9.148 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CZ . . . . . . . . . c34017_5lfh 1 . 7 . 854 . 1 1 7 PHE H H -1.088 0.172 5.677 . . . 1.0 . . . . . . . . . . . . A . 7 PHE H . . . . . . . . . c34017_5lfh 1 . 7 . 855 . 1 1 7 PHE HA H 0.040 -1.919 7.494 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HA . . . . . . . . . c34017_5lfh 1 . 7 . 856 . 1 1 7 PHE HB2 H -2.643 -2.061 6.043 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HB2 . . . . . . . . . c34017_5lfh 1 . 7 . 857 . 1 1 7 PHE HB3 H -2.199 -2.842 7.531 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HB3 . . . . . . . . . c34017_5lfh 1 . 7 . 858 . 1 1 7 PHE HD1 H -4.530 -0.747 6.602 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HD1 . . . . . . . . . c34017_5lfh 1 . 7 . 859 . 1 1 7 PHE HD2 H -1.096 -0.502 9.185 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HD2 . . . . . . . . . c34017_5lfh 1 . 7 . 860 . 1 1 7 PHE HE1 H -5.548 1.147 7.797 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HE1 . . . . . . . . . c34017_5lfh 1 . 7 . 861 . 1 1 7 PHE HE2 H -2.123 1.401 10.353 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HE2 . . . . . . . . . c34017_5lfh 1 . 7 . 862 . 1 1 7 PHE HZ H -4.342 2.236 9.657 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HZ . . . . . . . . . c34017_5lfh 1 . 7 . 863 . 1 1 7 PHE N N -0.323 -0.402 6.042 . . . 1.0 . . . . . . . . . . . . A . 7 PHE N . . . . . . . . . c34017_5lfh 1 . 7 . 864 . 1 1 7 PHE O O -0.602 -4.085 5.713 . . . 1.0 . . . . . . . . . . . . A . 7 PHE O . . . . . . . . . c34017_5lfh 1 . 7 . 865 . 1 1 8 CYS C C 2.991 -4.056 4.252 . . . 1.0 . . . . . . . . . . . . A . 8 CYS C . . . . . . . . . c34017_5lfh 1 . 7 . 866 . 1 1 8 CYS CA C 1.515 -3.775 3.837 . . . 1.0 . . . . . . . . . . . . A . 8 CYS CA . . . . . . . . . c34017_5lfh 1 . 7 . 867 . 1 1 8 CYS CB C 1.455 -3.276 2.369 . . . 1.0 . . . . . . . . . . . . A . 8 CYS CB . . . . . . . . . c34017_5lfh 1 . 7 . 868 . 1 1 8 CYS H H 1.314 -1.811 4.815 . . . 1.0 . . . . . . . . . . . . A . 8 CYS H . . . . . . . . . c34017_5lfh 1 . 7 . 869 . 1 1 8 CYS HA H 0.977 -4.741 3.905 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HA . . . . . . . . . c34017_5lfh 1 . 7 . 870 . 1 1 8 CYS HB2 H 1.547 -2.176 2.291 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HB2 . . . . . . . . . c34017_5lfh 1 . 7 . 871 . 1 1 8 CYS HB3 H 2.292 -3.672 1.764 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HB3 . . . . . . . . . c34017_5lfh 1 . 7 . 872 . 1 1 8 CYS N N 0.887 -2.738 4.704 . . . 1.0 . . . . . . . . . . . . A . 8 CYS N . . . . . . . . . c34017_5lfh 1 . 7 . 873 . 1 1 8 CYS O O 3.673 -3.324 5.167 . . . 1.0 . . . . . . . . . . . . A . 8 CYS O . . . . . . . . . c34017_5lfh 1 . 7 . 874 . 1 1 8 CYS OXT O 3.517 -5.124 3.586 . . . 1.0 . . . . . . . . . . . . A . 8 CYS OXT . . . . . . . . . c34017_5lfh 1 . 7 . 875 . 1 1 8 CYS SG S -0.039 -3.805 1.512 . . . 1.0 . . . . . . . . . . . . A . 8 CYS SG . . . . . . . . . c34017_5lfh 1 . 8 . 876 . 1 1 1 ACE C C -7.141 -2.860 3.436 . . . 1.0 . . . . . . . . . . . . A . 1 ACE C . . . . . . . . . c34017_5lfh 1 . 8 . 877 . 1 1 1 ACE CH3 C -6.322 -3.951 4.103 . . . 1.0 . . . . . . . . . . . . A . 1 ACE CH3 . . . . . . . . . c34017_5lfh 1 . 8 . 878 . 1 1 1 ACE H1 H -5.315 -4.041 3.655 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H1 . . . . . . . . . c34017_5lfh 1 . 8 . 879 . 1 1 1 ACE H2 H -6.212 -3.769 5.186 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H2 . . . . . . . . . c34017_5lfh 1 . 8 . 880 . 1 1 1 ACE H3 H -6.820 -4.930 3.985 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H3 . . . . . . . . . c34017_5lfh 1 . 8 . 881 . 1 1 1 ACE O O -8.241 -3.111 2.944 . . . 1.0 . . . . . . . . . . . . A . 1 ACE O . . . . . . . . . c34017_5lfh 1 . 8 . 882 . 1 1 2 ARG C C -6.713 -0.179 1.386 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . c34017_5lfh 1 . 8 . 883 . 1 1 2 ARG CA C -7.247 -0.452 2.831 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . c34017_5lfh 1 . 8 . 884 . 1 1 2 ARG CB C -7.230 0.717 3.876 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . c34017_5lfh 1 . 8 . 885 . 1 1 2 ARG CD C -9.660 1.671 4.194 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . c34017_5lfh 1 . 8 . 886 . 1 1 2 ARG CG C -8.503 0.800 4.760 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . c34017_5lfh 1 . 8 . 887 . 1 1 2 ARG CZ C -10.888 0.268 2.493 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . c34017_5lfh 1 . 8 . 888 . 1 1 2 ARG H H -5.700 -1.612 3.951 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . c34017_5lfh 1 . 8 . 889 . 1 1 2 ARG HA H -8.307 -0.695 2.637 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . c34017_5lfh 1 . 8 . 890 . 1 1 2 ARG HB2 H -6.333 0.645 4.525 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . c34017_5lfh 1 . 8 . 891 . 1 1 2 ARG HB3 H -7.103 1.696 3.378 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . c34017_5lfh 1 . 8 . 892 . 1 1 2 ARG HD2 H -10.510 1.690 4.906 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . c34017_5lfh 1 . 8 . 893 . 1 1 2 ARG HD3 H -9.319 2.725 4.178 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . c34017_5lfh 1 . 8 . 894 . 1 1 2 ARG HE H -9.810 1.855 2.006 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . c34017_5lfh 1 . 8 . 895 . 1 1 2 ARG HG2 H -8.861 -0.218 5.007 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . c34017_5lfh 1 . 8 . 896 . 1 1 2 ARG HG3 H -8.218 1.226 5.742 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . c34017_5lfh 1 . 8 . 897 . 1 1 2 ARG HH11 H -11.678 -0.782 1.003 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . c34017_5lfh 1 . 8 . 898 . 1 1 2 ARG HH12 H -10.680 0.670 0.555 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . c34017_5lfh 1 . 8 . 899 . 1 1 2 ARG HH21 H -11.954 -1.347 3.040 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . c34017_5lfh 1 . 8 . 900 . 1 1 2 ARG HH22 H -11.168 -0.323 4.338 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . c34017_5lfh 1 . 8 . 901 . 1 1 2 ARG N N -6.587 -1.644 3.443 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . c34017_5lfh 1 . 8 . 902 . 1 1 2 ARG NE N -10.126 1.314 2.817 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . c34017_5lfh 1 . 8 . 903 . 1 1 2 ARG NH1 N -11.117 0.041 1.231 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . c34017_5lfh 1 . 8 . 904 . 1 1 2 ARG NH2 N -11.403 -0.552 3.373 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . c34017_5lfh 1 . 8 . 905 . 1 1 2 ARG O O -7.044 -0.937 0.473 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . c34017_5lfh 1 . 8 . 906 . 1 1 3 ALA C C -3.727 0.104 -0.120 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c34017_5lfh 1 . 8 . 907 . 1 1 3 ALA CA C -5.051 0.953 -0.083 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c34017_5lfh 1 . 8 . 908 . 1 1 3 ALA CB C -4.744 2.458 -0.233 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c34017_5lfh 1 . 8 . 909 . 1 1 3 ALA H H -5.709 1.458 1.963 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c34017_5lfh 1 . 8 . 910 . 1 1 3 ALA HA H -5.647 0.641 -0.965 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . c34017_5lfh 1 . 8 . 911 . 1 1 3 ALA HB1 H -5.665 3.068 -0.306 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . c34017_5lfh 1 . 8 . 912 . 1 1 3 ALA HB2 H -4.147 2.856 0.610 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . c34017_5lfh 1 . 8 . 913 . 1 1 3 ALA HB3 H -4.166 2.660 -1.154 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . c34017_5lfh 1 . 8 . 914 . 1 1 3 ALA N N -5.883 0.853 1.156 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c34017_5lfh 1 . 8 . 915 . 1 1 3 ALA O O -3.019 0.103 -1.129 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c34017_5lfh 1 . 8 . 916 . 1 1 4 . C C -0.767 -0.256 1.061 . . . 1.0 . . . . . . . . . . . . A . 4 DCY C . . . . . . . . . c34017_5lfh 1 . 8 . 917 . 1 1 4 . CA C -2.031 -1.181 1.231 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CA . . . . . . . . . c34017_5lfh 1 . 8 . 918 . 1 1 4 . CB C -2.118 -1.777 2.670 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CB . . . . . . . . . c34017_5lfh 1 . 8 . 919 . 1 1 4 . H H -4.120 -0.608 1.683 . . . 1.0 . . . . . . . . . . . . A . 4 DCY H . . . . . . . . . c34017_5lfh 1 . 8 . 920 . 1 1 4 . HA H -1.918 -2.012 0.509 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HA . . . . . . . . . c34017_5lfh 1 . 8 . 921 . 1 1 4 . HB2 H -1.429 -1.265 3.366 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB2 . . . . . . . . . c34017_5lfh 1 . 8 . 922 . 1 1 4 . HB3 H -3.109 -1.684 3.156 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB3 . . . . . . . . . c34017_5lfh 1 . 8 . 923 . 1 1 4 . N N -3.364 -0.560 0.994 . . . 1.0 . . . . . . . . . . . . A . 4 DCY N . . . . . . . . . c34017_5lfh 1 . 8 . 924 . 1 1 4 . O O 0.288 -0.717 0.625 . . . 1.0 . . . . . . . . . . . . A . 4 DCY O . . . . . . . . . c34017_5lfh 1 . 8 . 925 . 1 1 4 . SG S -1.709 -3.530 2.710 . . . 1.0 . . . . . . . . . . . . A . 4 DCY SG . . . . . . . . . c34017_5lfh 1 . 8 . 926 . 1 1 5 ARG C C 1.099 2.033 2.861 . . . 1.0 . . . . . . . . . . . . A . 5 ARG C . . . . . . . . . c34017_5lfh 1 . 8 . 927 . 1 1 5 ARG CA C 0.277 1.989 1.521 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CA . . . . . . . . . c34017_5lfh 1 . 8 . 928 . 1 1 5 ARG CB C -0.304 3.406 1.205 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CB . . . . . . . . . c34017_5lfh 1 . 8 . 929 . 1 1 5 ARG CD C 0.469 5.409 -0.259 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CD . . . . . . . . . c34017_5lfh 1 . 8 . 930 . 1 1 5 ARG CG C 0.005 3.938 -0.220 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CG . . . . . . . . . c34017_5lfh 1 . 8 . 931 . 1 1 5 ARG CZ C 2.634 6.584 0.241 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CZ . . . . . . . . . c34017_5lfh 1 . 8 . 932 . 1 1 5 ARG H H -1.834 1.292 1.682 . . . 1.0 . . . . . . . . . . . . A . 5 ARG H . . . . . . . . . c34017_5lfh 1 . 8 . 933 . 1 1 5 ARG HA H 1.026 1.710 0.753 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HA . . . . . . . . . c34017_5lfh 1 . 8 . 934 . 1 1 5 ARG HB2 H -1.396 3.466 1.384 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB2 . . . . . . . . . c34017_5lfh 1 . 8 . 935 . 1 1 5 ARG HB3 H 0.067 4.139 1.951 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB3 . . . . . . . . . c34017_5lfh 1 . 8 . 936 . 1 1 5 ARG HD2 H 0.449 5.759 -1.312 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD2 . . . . . . . . . c34017_5lfh 1 . 8 . 937 . 1 1 5 ARG HD3 H -0.247 6.050 0.296 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD3 . . . . . . . . . c34017_5lfh 1 . 8 . 938 . 1 1 5 ARG HE H 2.255 4.718 0.809 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HE . . . . . . . . . c34017_5lfh 1 . 8 . 939 . 1 1 5 ARG HG2 H 0.755 3.310 -0.743 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG2 . . . . . . . . . c34017_5lfh 1 . 8 . 940 . 1 1 5 ARG HG3 H -0.903 3.822 -0.842 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG3 . . . . . . . . . c34017_5lfh 1 . 8 . 941 . 1 1 5 ARG HH11 H 4.432 7.321 0.665 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH11 . . . . . . . . . c34017_5lfh 1 . 8 . 942 . 1 1 5 ARG HH12 H 4.092 5.602 1.164 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH12 . . . . . . . . . c34017_5lfh 1 . 8 . 943 . 1 1 5 ARG HH21 H 2.941 8.488 -0.331 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH21 . . . . . . . . . c34017_5lfh 1 . 8 . 944 . 1 1 5 ARG HH22 H 1.314 7.718 -0.668 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH22 . . . . . . . . . c34017_5lfh 1 . 8 . 945 . 1 1 5 ARG N N -0.872 1.030 1.448 . . . 1.0 . . . . . . . . . . . . A . 5 ARG N . . . . . . . . . c34017_5lfh 1 . 8 . 946 . 1 1 5 ARG NE N 1.842 5.516 0.315 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NE . . . . . . . . . c34017_5lfh 1 . 8 . 947 . 1 1 5 ARG NH1 N 3.831 6.498 0.744 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH1 . . . . . . . . . c34017_5lfh 1 . 8 . 948 . 1 1 5 ARG NH2 N 2.273 7.716 -0.311 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH2 . . . . . . . . . c34017_5lfh 1 . 8 . 949 . 1 1 5 ARG O O 2.186 2.615 2.906 . . . 1.0 . . . . . . . . . . . . A . 5 ARG O . . . . . . . . . c34017_5lfh 1 . 8 . 950 . 1 1 6 PHE C C 0.873 0.236 6.066 . . . 1.0 . . . . . . . . . . . . A . 6 PHE C . . . . . . . . . c34017_5lfh 1 . 8 . 951 . 1 1 6 PHE CA C 1.011 1.615 5.344 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CA . . . . . . . . . c34017_5lfh 1 . 8 . 952 . 1 1 6 PHE CB C 0.356 2.810 6.130 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CB . . . . . . . . . c34017_5lfh 1 . 8 . 953 . 1 1 6 PHE CD1 C -0.992 4.589 4.893 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD1 . . . . . . . . . c34017_5lfh 1 . 8 . 954 . 1 1 6 PHE CD2 C -2.190 2.722 5.843 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD2 . . . . . . . . . c34017_5lfh 1 . 8 . 955 . 1 1 6 PHE CE1 C -2.178 5.073 4.345 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE1 . . . . . . . . . c34017_5lfh 1 . 8 . 956 . 1 1 6 PHE CE2 C -3.375 3.201 5.289 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE2 . . . . . . . . . c34017_5lfh 1 . 8 . 957 . 1 1 6 PHE CG C -0.987 3.404 5.639 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CG . . . . . . . . . c34017_5lfh 1 . 8 . 958 . 1 1 6 PHE CZ C -3.367 4.375 4.540 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CZ . . . . . . . . . c34017_5lfh 1 . 8 . 959 . 1 1 6 PHE H H -0.372 1.064 3.707 . . . 1.0 . . . . . . . . . . . . A . 6 PHE H . . . . . . . . . c34017_5lfh 1 . 8 . 960 . 1 1 6 PHE HA H 2.104 1.810 5.330 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HA . . . . . . . . . c34017_5lfh 1 . 8 . 961 . 1 1 6 PHE HB2 H 0.249 2.548 7.202 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB2 . . . . . . . . . c34017_5lfh 1 . 8 . 962 . 1 1 6 PHE HB3 H 1.104 3.625 6.167 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB3 . . . . . . . . . c34017_5lfh 1 . 8 . 963 . 1 1 6 PHE HD1 H -0.071 5.129 4.718 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD1 . . . . . . . . . c34017_5lfh 1 . 8 . 964 . 1 1 6 PHE HD2 H -2.206 1.812 6.418 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD2 . . . . . . . . . c34017_5lfh 1 . 8 . 965 . 1 1 6 PHE HE1 H -2.174 5.988 3.771 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE1 . . . . . . . . . c34017_5lfh 1 . 8 . 966 . 1 1 6 PHE HE2 H -4.301 2.666 5.447 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE2 . . . . . . . . . c34017_5lfh 1 . 8 . 967 . 1 1 6 PHE HZ H -4.286 4.753 4.114 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HZ . . . . . . . . . c34017_5lfh 1 . 8 . 968 . 1 1 6 PHE N N 0.531 1.487 3.938 . . . 1.0 . . . . . . . . . . . . A . 6 PHE N . . . . . . . . . c34017_5lfh 1 . 8 . 969 . 1 1 6 PHE O O 1.850 -0.258 6.629 . . . 1.0 . . . . . . . . . . . . A . 6 PHE O . . . . . . . . . c34017_5lfh 1 . 8 . 970 . 1 1 7 PHE C C -0.065 -2.991 5.614 . . . 1.0 . . . . . . . . . . . . A . 7 PHE C . . . . . . . . . c34017_5lfh 1 . 8 . 971 . 1 1 7 PHE CA C -0.519 -1.796 6.554 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CA . . . . . . . . . c34017_5lfh 1 . 8 . 972 . 1 1 7 PHE CB C -2.028 -1.906 6.973 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CB . . . . . . . . . c34017_5lfh 1 . 8 . 973 . 1 1 7 PHE CD1 C -3.997 -0.345 7.415 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CD1 . . . . . . . . . c34017_5lfh 1 . 8 . 974 . 1 1 7 PHE CD2 C -2.045 -0.099 8.816 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CD2 . . . . . . . . . c34017_5lfh 1 . 8 . 975 . 1 1 7 PHE CE1 C -4.591 0.743 8.053 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CE1 . . . . . . . . . c34017_5lfh 1 . 8 . 976 . 1 1 7 PHE CE2 C -2.635 0.997 9.444 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CE2 . . . . . . . . . c34017_5lfh 1 . 8 . 977 . 1 1 7 PHE CG C -2.712 -0.767 7.780 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CG . . . . . . . . . c34017_5lfh 1 . 8 . 978 . 1 1 7 PHE CZ C -3.907 1.417 9.060 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CZ . . . . . . . . . c34017_5lfh 1 . 8 . 979 . 1 1 7 PHE H H -1.083 0.145 5.652 . . . 1.0 . . . . . . . . . . . . A . 7 PHE H . . . . . . . . . c34017_5lfh 1 . 8 . 980 . 1 1 7 PHE HA H 0.080 -1.908 7.481 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HA . . . . . . . . . c34017_5lfh 1 . 8 . 981 . 1 1 7 PHE HB2 H -2.612 -2.098 6.052 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HB2 . . . . . . . . . c34017_5lfh 1 . 8 . 982 . 1 1 7 PHE HB3 H -2.154 -2.838 7.555 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HB3 . . . . . . . . . c34017_5lfh 1 . 8 . 983 . 1 1 7 PHE HD1 H -4.537 -0.846 6.625 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HD1 . . . . . . . . . c34017_5lfh 1 . 8 . 984 . 1 1 7 PHE HD2 H -1.049 -0.397 9.109 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HD2 . . . . . . . . . c34017_5lfh 1 . 8 . 985 . 1 1 7 PHE HE1 H -5.577 1.072 7.760 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HE1 . . . . . . . . . c34017_5lfh 1 . 8 . 986 . 1 1 7 PHE HE2 H -2.102 1.528 10.220 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HE2 . . . . . . . . . c34017_5lfh 1 . 8 . 987 . 1 1 7 PHE HZ H -4.358 2.273 9.543 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HZ . . . . . . . . . c34017_5lfh 1 . 8 . 988 . 1 1 7 PHE N N -0.305 -0.421 6.004 . . . 1.0 . . . . . . . . . . . . A . 7 PHE N . . . . . . . . . c34017_5lfh 1 . 8 . 989 . 1 1 7 PHE O O -0.581 -4.102 5.747 . . . 1.0 . . . . . . . . . . . . A . 7 PHE O . . . . . . . . . c34017_5lfh 1 . 8 . 990 . 1 1 8 CYS C C 2.955 -4.116 4.266 . . . 1.0 . . . . . . . . . . . . A . 8 CYS C . . . . . . . . . c34017_5lfh 1 . 8 . 991 . 1 1 8 CYS CA C 1.490 -3.845 3.828 . . . 1.0 . . . . . . . . . . . . A . 8 CYS CA . . . . . . . . . c34017_5lfh 1 . 8 . 992 . 1 1 8 CYS CB C 1.403 -3.418 2.341 . . . 1.0 . . . . . . . . . . . . A . 8 CYS CB . . . . . . . . . c34017_5lfh 1 . 8 . 993 . 1 1 8 CYS H H 1.300 -1.840 4.734 . . . 1.0 . . . . . . . . . . . . A . 8 CYS H . . . . . . . . . c34017_5lfh 1 . 8 . 994 . 1 1 8 CYS HA H 0.948 -4.805 3.940 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HA . . . . . . . . . c34017_5lfh 1 . 8 . 995 . 1 1 8 CYS HB2 H 1.549 -2.329 2.213 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HB2 . . . . . . . . . c34017_5lfh 1 . 8 . 996 . 1 1 8 CYS HB3 H 2.208 -3.885 1.742 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HB3 . . . . . . . . . c34017_5lfh 1 . 8 . 997 . 1 1 8 CYS N N 0.899 -2.783 4.692 . . . 1.0 . . . . . . . . . . . . A . 8 CYS N . . . . . . . . . c34017_5lfh 1 . 8 . 998 . 1 1 8 CYS O O 3.339 -5.241 4.918 . . . 1.0 . . . . . . . . . . . . A . 8 CYS O . . . . . . . . . c34017_5lfh 1 . 8 . 999 . 1 1 8 CYS OXT O 3.821 -3.111 3.932 . . . 1.0 . . . . . . . . . . . . A . 8 CYS OXT . . . . . . . . . c34017_5lfh 1 . 8 . 1000 . 1 1 8 CYS SG S -0.141 -3.902 1.541 . . . 1.0 . . . . . . . . . . . . A . 8 CYS SG . . . . . . . . . c34017_5lfh 1 . 9 . 1001 . 1 1 1 ACE C C -7.139 -2.867 3.403 . . . 1.0 . . . . . . . . . . . . A . 1 ACE C . . . . . . . . . c34017_5lfh 1 . 9 . 1002 . 1 1 1 ACE CH3 C -6.339 -3.957 4.100 . . . 1.0 . . . . . . . . . . . . A . 1 ACE CH3 . . . . . . . . . c34017_5lfh 1 . 9 . 1003 . 1 1 1 ACE H1 H -6.984 -4.499 4.813 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H1 . . . . . . . . . c34017_5lfh 1 . 9 . 1004 . 1 1 1 ACE H2 H -5.981 -4.693 3.360 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H2 . . . . . . . . . c34017_5lfh 1 . 9 . 1005 . 1 1 1 ACE H3 H -5.459 -3.589 4.659 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H3 . . . . . . . . . c34017_5lfh 1 . 9 . 1006 . 1 1 1 ACE O O -8.183 -3.149 2.820 . . . 1.0 . . . . . . . . . . . . A . 1 ACE O . . . . . . . . . c34017_5lfh 1 . 9 . 1007 . 1 1 2 ARG C C -6.715 -0.206 1.390 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . c34017_5lfh 1 . 9 . 1008 . 1 1 2 ARG CA C -7.293 -0.450 2.828 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . c34017_5lfh 1 . 9 . 1009 . 1 1 2 ARG CB C -7.229 0.730 3.856 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . c34017_5lfh 1 . 9 . 1010 . 1 1 2 ARG CD C -9.713 1.421 4.291 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . c34017_5lfh 1 . 9 . 1011 . 1 1 2 ARG CG C -8.413 0.810 4.858 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . c34017_5lfh 1 . 9 . 1012 . 1 1 2 ARG CZ C -10.470 3.695 3.528 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . c34017_5lfh 1 . 9 . 1013 . 1 1 2 ARG H H -5.791 -1.570 4.040 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . c34017_5lfh 1 . 9 . 1014 . 1 1 2 ARG HA H -8.364 -0.669 2.641 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . c34017_5lfh 1 . 9 . 1015 . 1 1 2 ARG HB2 H -6.274 0.702 4.421 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . c34017_5lfh 1 . 9 . 1016 . 1 1 2 ARG HB3 H -7.176 1.696 3.323 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . c34017_5lfh 1 . 9 . 1017 . 1 1 2 ARG HD2 H -10.026 0.871 3.379 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . c34017_5lfh 1 . 9 . 1018 . 1 1 2 ARG HD3 H -10.529 1.271 5.029 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . c34017_5lfh 1 . 9 . 1019 . 1 1 2 ARG HE H -8.625 3.320 4.151 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . c34017_5lfh 1 . 9 . 1020 . 1 1 2 ARG HG2 H -8.624 -0.205 5.250 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . c34017_5lfh 1 . 9 . 1021 . 1 1 2 ARG HG3 H -8.102 1.381 5.756 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . c34017_5lfh 1 . 9 . 1022 . 1 1 2 ARG HH11 H -10.868 5.546 2.920 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . c34017_5lfh 1 . 9 . 1023 . 1 1 2 ARG HH12 H -9.170 5.198 3.471 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . c34017_5lfh 1 . 9 . 1024 . 1 1 2 ARG HH21 H -12.363 4.023 2.935 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . c34017_5lfh 1 . 9 . 1025 . 1 1 2 ARG HH22 H -11.899 2.349 3.508 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . c34017_5lfh 1 . 9 . 1026 . 1 1 2 ARG N N -6.639 -1.631 3.471 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . c34017_5lfh 1 . 9 . 1027 . 1 1 2 ARG NE N -9.536 2.875 4.007 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . c34017_5lfh 1 . 9 . 1028 . 1 1 2 ARG NH1 N -10.139 4.931 3.285 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . c34017_5lfh 1 . 9 . 1029 . 1 1 2 ARG NH2 N -11.704 3.327 3.291 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . c34017_5lfh 1 . 9 . 1030 . 1 1 2 ARG O O -6.988 -1.002 0.488 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . c34017_5lfh 1 . 9 . 1031 . 1 1 3 ALA C C -3.734 0.118 -0.121 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c34017_5lfh 1 . 9 . 1032 . 1 1 3 ALA CA C -5.065 0.956 -0.080 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c34017_5lfh 1 . 9 . 1033 . 1 1 3 ALA CB C -4.766 2.463 -0.211 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c34017_5lfh 1 . 9 . 1034 . 1 1 3 ALA H H -5.754 1.460 1.956 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c34017_5lfh 1 . 9 . 1035 . 1 1 3 ALA HA H -5.660 0.648 -0.964 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . c34017_5lfh 1 . 9 . 1036 . 1 1 3 ALA HB1 H -5.689 3.072 -0.262 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . c34017_5lfh 1 . 9 . 1037 . 1 1 3 ALA HB2 H -4.157 2.850 0.629 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . c34017_5lfh 1 . 9 . 1038 . 1 1 3 ALA HB3 H -4.202 2.679 -1.138 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . c34017_5lfh 1 . 9 . 1039 . 1 1 3 ALA N N -5.902 0.841 1.156 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c34017_5lfh 1 . 9 . 1040 . 1 1 3 ALA O O -3.030 0.125 -1.133 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c34017_5lfh 1 . 9 . 1041 . 1 1 4 . C C -0.764 -0.265 1.047 . . . 1.0 . . . . . . . . . . . . A . 4 DCY C . . . . . . . . . c34017_5lfh 1 . 9 . 1042 . 1 1 4 . CA C -2.036 -1.183 1.206 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CA . . . . . . . . . c34017_5lfh 1 . 9 . 1043 . 1 1 4 . CB C -2.124 -1.809 2.633 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CB . . . . . . . . . c34017_5lfh 1 . 9 . 1044 . 1 1 4 . H H -4.123 -0.616 1.671 . . . 1.0 . . . . . . . . . . . . A . 4 DCY H . . . . . . . . . c34017_5lfh 1 . 9 . 1045 . 1 1 4 . HA H -1.934 -2.002 0.467 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HA . . . . . . . . . c34017_5lfh 1 . 9 . 1046 . 1 1 4 . HB2 H -1.470 -1.280 3.350 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB2 . . . . . . . . . c34017_5lfh 1 . 9 . 1047 . 1 1 4 . HB3 H -3.128 -1.771 3.096 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB3 . . . . . . . . . c34017_5lfh 1 . 9 . 1048 . 1 1 4 . N N -3.362 -0.544 0.990 . . . 1.0 . . . . . . . . . . . . A . 4 DCY N . . . . . . . . . c34017_5lfh 1 . 9 . 1049 . 1 1 4 . O O 0.283 -0.728 0.596 . . . 1.0 . . . . . . . . . . . . A . 4 DCY O . . . . . . . . . c34017_5lfh 1 . 9 . 1050 . 1 1 4 . SG S -1.650 -3.546 2.645 . . . 1.0 . . . . . . . . . . . . A . 4 DCY SG . . . . . . . . . c34017_5lfh 1 . 9 . 1051 . 1 1 5 ARG C C 1.126 2.009 2.862 . . . 1.0 . . . . . . . . . . . . A . 5 ARG C . . . . . . . . . c34017_5lfh 1 . 9 . 1052 . 1 1 5 ARG CA C 0.299 1.967 1.524 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CA . . . . . . . . . c34017_5lfh 1 . 9 . 1053 . 1 1 5 ARG CB C -0.271 3.388 1.205 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CB . . . . . . . . . c34017_5lfh 1 . 9 . 1054 . 1 1 5 ARG CD C 0.498 5.393 -0.258 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CD . . . . . . . . . c34017_5lfh 1 . 9 . 1055 . 1 1 5 ARG CG C 0.039 3.920 -0.219 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CG . . . . . . . . . c34017_5lfh 1 . 9 . 1056 . 1 1 5 ARG CZ C 2.655 6.577 0.250 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CZ . . . . . . . . . c34017_5lfh 1 . 9 . 1057 . 1 1 5 ARG H H -1.815 1.281 1.698 . . . 1.0 . . . . . . . . . . . . A . 5 ARG H . . . . . . . . . c34017_5lfh 1 . 9 . 1058 . 1 1 5 ARG HA H 1.046 1.683 0.754 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HA . . . . . . . . . c34017_5lfh 1 . 9 . 1059 . 1 1 5 ARG HB2 H -1.364 3.454 1.386 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB2 . . . . . . . . . c34017_5lfh 1 . 9 . 1060 . 1 1 5 ARG HB3 H 0.105 4.118 1.950 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB3 . . . . . . . . . c34017_5lfh 1 . 9 . 1061 . 1 1 5 ARG HD2 H 0.478 5.743 -1.310 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD2 . . . . . . . . . c34017_5lfh 1 . 9 . 1062 . 1 1 5 ARG HD3 H -0.221 6.031 0.297 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD3 . . . . . . . . . c34017_5lfh 1 . 9 . 1063 . 1 1 5 ARG HE H 2.287 4.705 0.806 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HE . . . . . . . . . c34017_5lfh 1 . 9 . 1064 . 1 1 5 ARG HG2 H 0.792 3.294 -0.740 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG2 . . . . . . . . . c34017_5lfh 1 . 9 . 1065 . 1 1 5 ARG HG3 H -0.868 3.800 -0.844 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG3 . . . . . . . . . c34017_5lfh 1 . 9 . 1066 . 1 1 5 ARG HH11 H 4.449 7.321 0.679 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH11 . . . . . . . . . c34017_5lfh 1 . 9 . 1067 . 1 1 5 ARG HH12 H 4.119 5.598 1.166 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH12 . . . . . . . . . c34017_5lfh 1 . 9 . 1068 . 1 1 5 ARG HH21 H 2.952 8.487 -0.309 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH21 . . . . . . . . . c34017_5lfh 1 . 9 . 1069 . 1 1 5 ARG HH22 H 1.331 7.710 -0.652 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH22 . . . . . . . . . c34017_5lfh 1 . 9 . 1070 . 1 1 5 ARG N N -0.856 1.015 1.456 . . . 1.0 . . . . . . . . . . . . A . 5 ARG N . . . . . . . . . c34017_5lfh 1 . 9 . 1071 . 1 1 5 ARG NE N 1.870 5.506 0.317 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NE . . . . . . . . . c34017_5lfh 1 . 9 . 1072 . 1 1 5 ARG NH1 N 3.852 6.495 0.753 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH1 . . . . . . . . . c34017_5lfh 1 . 9 . 1073 . 1 1 5 ARG NH2 N 2.288 7.712 -0.294 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH2 . . . . . . . . . c34017_5lfh 1 . 9 . 1074 . 1 1 5 ARG O O 2.203 2.607 2.907 . . . 1.0 . . . . . . . . . . . . A . 5 ARG O . . . . . . . . . c34017_5lfh 1 . 9 . 1075 . 1 1 6 PHE C C 0.882 0.221 6.087 . . . 1.0 . . . . . . . . . . . . A . 6 PHE C . . . . . . . . . c34017_5lfh 1 . 9 . 1076 . 1 1 6 PHE CA C 1.056 1.585 5.343 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CA . . . . . . . . . c34017_5lfh 1 . 9 . 1077 . 1 1 6 PHE CB C 0.440 2.811 6.114 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CB . . . . . . . . . c34017_5lfh 1 . 9 . 1078 . 1 1 6 PHE CD1 C -0.916 4.529 4.808 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD1 . . . . . . . . . c34017_5lfh 1 . 9 . 1079 . 1 1 6 PHE CD2 C -2.119 2.783 5.958 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD2 . . . . . . . . . c34017_5lfh 1 . 9 . 1080 . 1 1 6 PHE CE1 C -2.113 5.011 4.283 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE1 . . . . . . . . . c34017_5lfh 1 . 9 . 1081 . 1 1 6 PHE CE2 C -3.316 3.263 5.430 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE2 . . . . . . . . . c34017_5lfh 1 . 9 . 1082 . 1 1 6 PHE CG C -0.907 3.406 5.641 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CG . . . . . . . . . c34017_5lfh 1 . 9 . 1083 . 1 1 6 PHE CZ C -3.311 4.373 4.591 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CZ . . . . . . . . . c34017_5lfh 1 . 9 . 1084 . 1 1 6 PHE H H -0.321 1.003 3.709 . . . 1.0 . . . . . . . . . . . . A . 6 PHE H . . . . . . . . . c34017_5lfh 1 . 9 . 1085 . 1 1 6 PHE HA H 2.152 1.747 5.323 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HA . . . . . . . . . c34017_5lfh 1 . 9 . 1086 . 1 1 6 PHE HB2 H 0.367 2.581 7.194 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB2 . . . . . . . . . c34017_5lfh 1 . 9 . 1087 . 1 1 6 PHE HB3 H 1.198 3.617 6.100 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB3 . . . . . . . . . c34017_5lfh 1 . 9 . 1088 . 1 1 6 PHE HD1 H 0.013 5.020 4.545 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD1 . . . . . . . . . c34017_5lfh 1 . 9 . 1089 . 1 1 6 PHE HD2 H -2.131 1.920 6.606 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD2 . . . . . . . . . c34017_5lfh 1 . 9 . 1090 . 1 1 6 PHE HE1 H -2.108 5.877 3.636 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE1 . . . . . . . . . c34017_5lfh 1 . 9 . 1091 . 1 1 6 PHE HE2 H -4.249 2.773 5.676 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE2 . . . . . . . . . c34017_5lfh 1 . 9 . 1092 . 1 1 6 PHE HZ H -4.238 4.748 4.181 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HZ . . . . . . . . . c34017_5lfh 1 . 9 . 1093 . 1 1 6 PHE N N 0.572 1.446 3.938 . . . 1.0 . . . . . . . . . . . . A . 6 PHE N . . . . . . . . . c34017_5lfh 1 . 9 . 1094 . 1 1 6 PHE O O 1.852 -0.290 6.650 . . . 1.0 . . . . . . . . . . . . A . 6 PHE O . . . . . . . . . c34017_5lfh 1 . 9 . 1095 . 1 1 7 PHE C C -0.069 -2.981 5.607 . . . 1.0 . . . . . . . . . . . . A . 7 PHE C . . . . . . . . . c34017_5lfh 1 . 9 . 1096 . 1 1 7 PHE CA C -0.535 -1.796 6.556 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CA . . . . . . . . . c34017_5lfh 1 . 9 . 1097 . 1 1 7 PHE CB C -2.048 -1.913 6.953 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CB . . . . . . . . . c34017_5lfh 1 . 9 . 1098 . 1 1 7 PHE CD1 C -2.086 -0.198 8.877 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CD1 . . . . . . . . . c34017_5lfh 1 . 9 . 1099 . 1 1 7 PHE CD2 C -3.985 -0.306 7.387 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CD2 . . . . . . . . . c34017_5lfh 1 . 9 . 1100 . 1 1 7 PHE CE1 C -2.668 0.881 9.539 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CE1 . . . . . . . . . c34017_5lfh 1 . 9 . 1101 . 1 1 7 PHE CE2 C -4.570 0.766 8.059 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CE2 . . . . . . . . . c34017_5lfh 1 . 9 . 1102 . 1 1 7 PHE CG C -2.730 -0.790 7.783 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CG . . . . . . . . . c34017_5lfh 1 . 9 . 1103 . 1 1 7 PHE CZ C -3.907 1.364 9.127 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CZ . . . . . . . . . c34017_5lfh 1 . 9 . 1104 . 1 1 7 PHE H H -1.079 0.168 5.688 . . . 1.0 . . . . . . . . . . . . A . 7 PHE H . . . . . . . . . c34017_5lfh 1 . 9 . 1105 . 1 1 7 PHE HA H 0.050 -1.924 7.489 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HA . . . . . . . . . c34017_5lfh 1 . 9 . 1106 . 1 1 7 PHE HB2 H -2.624 -2.080 6.021 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HB2 . . . . . . . . . c34017_5lfh 1 . 9 . 1107 . 1 1 7 PHE HB3 H -2.184 -2.859 7.512 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HB3 . . . . . . . . . c34017_5lfh 1 . 9 . 1108 . 1 1 7 PHE HD1 H -1.114 -0.547 9.196 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HD1 . . . . . . . . . c34017_5lfh 1 . 9 . 1109 . 1 1 7 PHE HD2 H -4.503 -0.745 6.549 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HD2 . . . . . . . . . c34017_5lfh 1 . 9 . 1110 . 1 1 7 PHE HE1 H -2.153 1.353 10.363 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HE1 . . . . . . . . . c34017_5lfh 1 . 9 . 1111 . 1 1 7 PHE HE2 H -5.533 1.144 7.744 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HE2 . . . . . . . . . c34017_5lfh 1 . 9 . 1112 . 1 1 7 PHE HZ H -4.352 2.208 9.637 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HZ . . . . . . . . . c34017_5lfh 1 . 9 . 1113 . 1 1 7 PHE N N -0.310 -0.411 6.035 . . . 1.0 . . . . . . . . . . . . A . 7 PHE N . . . . . . . . . c34017_5lfh 1 . 9 . 1114 . 1 1 7 PHE O O -0.556 -4.105 5.746 . . . 1.0 . . . . . . . . . . . . A . 7 PHE O . . . . . . . . . c34017_5lfh 1 . 9 . 1115 . 1 1 8 CYS C C 2.965 -4.057 4.284 . . . 1.0 . . . . . . . . . . . . A . 8 CYS C . . . . . . . . . c34017_5lfh 1 . 9 . 1116 . 1 1 8 CYS CA C 1.505 -3.799 3.821 . . . 1.0 . . . . . . . . . . . . A . 8 CYS CA . . . . . . . . . c34017_5lfh 1 . 9 . 1117 . 1 1 8 CYS CB C 1.463 -3.356 2.335 . . . 1.0 . . . . . . . . . . . . A . 8 CYS CB . . . . . . . . . c34017_5lfh 1 . 9 . 1118 . 1 1 8 CYS H H 1.267 -1.801 4.724 . . . 1.0 . . . . . . . . . . . . A . 8 CYS H . . . . . . . . . c34017_5lfh 1 . 9 . 1119 . 1 1 8 CYS HA H 0.971 -4.765 3.908 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HA . . . . . . . . . c34017_5lfh 1 . 9 . 1120 . 1 1 8 CYS HB2 H 1.606 -2.265 2.224 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HB2 . . . . . . . . . c34017_5lfh 1 . 9 . 1121 . 1 1 8 CYS HB3 H 2.287 -3.812 1.756 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HB3 . . . . . . . . . c34017_5lfh 1 . 9 . 1122 . 1 1 8 CYS N N 0.877 -2.749 4.671 . . . 1.0 . . . . . . . . . . . . A . 8 CYS N . . . . . . . . . c34017_5lfh 1 . 9 . 1123 . 1 1 8 CYS O O 3.389 -5.246 4.776 . . . 1.0 . . . . . . . . . . . . A . 8 CYS O . . . . . . . . . c34017_5lfh 1 . 9 . 1124 . 1 1 8 CYS OXT O 3.783 -2.967 4.146 . . . 1.0 . . . . . . . . . . . . A . 8 CYS OXT . . . . . . . . . c34017_5lfh 1 . 9 . 1125 . 1 1 8 CYS SG S -0.054 -3.841 1.491 . . . 1.0 . . . . . . . . . . . . A . 8 CYS SG . . . . . . . . . c34017_5lfh 1 . 10 . 1126 . 1 1 1 ACE C C -7.134 -2.857 3.374 . . . 1.0 . . . . . . . . . . . . A . 1 ACE C . . . . . . . . . c34017_5lfh 1 . 10 . 1127 . 1 1 1 ACE CH3 C -6.315 -3.922 4.080 . . . 1.0 . . . . . . . . . . . . A . 1 ACE CH3 . . . . . . . . . c34017_5lfh 1 . 10 . 1128 . 1 1 1 ACE H1 H -5.352 -4.097 3.566 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H1 . . . . . . . . . c34017_5lfh 1 . 10 . 1129 . 1 1 1 ACE H2 H -6.109 -3.657 5.132 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H2 . . . . . . . . . c34017_5lfh 1 . 10 . 1130 . 1 1 1 ACE H3 H -6.860 -4.884 4.087 . . . 1.0 . . . . . . . . . . . . A . 1 ACE H3 . . . . . . . . . c34017_5lfh 1 . 10 . 1131 . 1 1 1 ACE O O -8.186 -3.147 2.807 . . . 1.0 . . . . . . . . . . . . A . 1 ACE O . . . . . . . . . c34017_5lfh 1 . 10 . 1132 . 1 1 2 ARG C C -6.683 -0.144 1.386 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . c34017_5lfh 1 . 10 . 1133 . 1 1 2 ARG CA C -7.299 -0.444 2.793 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . c34017_5lfh 1 . 10 . 1134 . 1 1 2 ARG CB C -7.312 0.706 3.853 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . c34017_5lfh 1 . 10 . 1135 . 1 1 2 ARG CD C -9.556 1.694 4.723 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . c34017_5lfh 1 . 10 . 1136 . 1 1 2 ARG CG C -8.462 0.614 4.893 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . c34017_5lfh 1 . 10 . 1137 . 1 1 2 ARG CZ C -9.339 3.313 6.637 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . c34017_5lfh 1 . 10 . 1138 . 1 1 2 ARG H H -5.785 -1.560 3.998 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . c34017_5lfh 1 . 10 . 1139 . 1 1 2 ARG HA H -8.358 -0.681 2.560 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . c34017_5lfh 1 . 10 . 1140 . 1 1 2 ARG HB2 H -6.338 0.757 4.381 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . c34017_5lfh 1 . 10 . 1141 . 1 1 2 ARG HB3 H -7.371 1.684 3.339 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . c34017_5lfh 1 . 10 . 1142 . 1 1 2 ARG HD2 H -9.764 1.852 3.644 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . c34017_5lfh 1 . 10 . 1143 . 1 1 2 ARG HD3 H -10.528 1.331 5.111 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . c34017_5lfh 1 . 10 . 1144 . 1 1 2 ARG HE H -8.742 3.740 4.794 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . c34017_5lfh 1 . 10 . 1145 . 1 1 2 ARG HG2 H -8.938 -0.386 4.843 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . c34017_5lfh 1 . 10 . 1146 . 1 1 2 ARG HG3 H -8.041 0.643 5.918 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . c34017_5lfh 1 . 10 . 1147 . 1 1 2 ARG HH11 H -9.102 4.709 8.030 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . c34017_5lfh 1 . 10 . 1148 . 1 1 2 ARG HH12 H -8.557 5.118 6.343 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . c34017_5lfh 1 . 10 . 1149 . 1 1 2 ARG HH21 H -9.961 2.812 8.488 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . c34017_5lfh 1 . 10 . 1150 . 1 1 2 ARG HH22 H -10.125 1.590 7.136 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . c34017_5lfh 1 . 10 . 1151 . 1 1 2 ARG N N -6.629 -1.623 3.424 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . c34017_5lfh 1 . 10 . 1152 . 1 1 2 ARG NE N -9.170 2.994 5.351 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . c34017_5lfh 1 . 10 . 1153 . 1 1 2 ARG NH1 N -8.960 4.492 7.041 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . c34017_5lfh 1 . 10 . 1154 . 1 1 2 ARG NH2 N -9.862 2.499 7.521 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . c34017_5lfh 1 . 10 . 1155 . 1 1 2 ARG O O -6.933 -0.904 0.447 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . c34017_5lfh 1 . 10 . 1156 . 1 1 3 ALA C C -3.703 0.177 -0.086 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . c34017_5lfh 1 . 10 . 1157 . 1 1 3 ALA CA C -5.001 1.064 0.002 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . c34017_5lfh 1 . 10 . 1158 . 1 1 3 ALA CB C -4.645 2.565 -0.036 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . c34017_5lfh 1 . 10 . 1159 . 1 1 3 ALA H H -5.730 1.494 2.044 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . c34017_5lfh 1 . 10 . 1160 . 1 1 3 ALA HA H -5.596 0.835 -0.905 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . c34017_5lfh 1 . 10 . 1161 . 1 1 3 ALA HB1 H -4.033 2.878 0.831 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . c34017_5lfh 1 . 10 . 1162 . 1 1 3 ALA HB2 H -4.063 2.814 -0.945 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . c34017_5lfh 1 . 10 . 1163 . 1 1 3 ALA HB3 H -5.545 3.208 -0.058 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . c34017_5lfh 1 . 10 . 1164 . 1 1 3 ALA N N -5.855 0.904 1.217 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . c34017_5lfh 1 . 10 . 1165 . 1 1 3 ALA O O -2.967 0.263 -1.073 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . c34017_5lfh 1 . 10 . 1166 . 1 1 4 . C C -0.795 -0.422 1.056 . . . 1.0 . . . . . . . . . . . . A . 4 DCY C . . . . . . . . . c34017_5lfh 1 . 10 . 1167 . 1 1 4 . CA C -2.090 -1.311 1.147 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CA . . . . . . . . . c34017_5lfh 1 . 10 . 1168 . 1 1 4 . CB C -2.208 -2.026 2.527 . . . 1.0 . . . . . . . . . . . . A . 4 DCY CB . . . . . . . . . c34017_5lfh 1 . 10 . 1169 . 1 1 4 . H H -4.171 -0.718 1.615 . . . 1.0 . . . . . . . . . . . . A . 4 DCY H . . . . . . . . . c34017_5lfh 1 . 10 . 1170 . 1 1 4 . HA H -2.008 -2.085 0.360 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HA . . . . . . . . . c34017_5lfh 1 . 10 . 1171 . 1 1 4 . HB2 H -1.664 -1.477 3.319 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB2 . . . . . . . . . c34017_5lfh 1 . 10 . 1172 . 1 1 4 . HB3 H -3.243 -2.110 2.910 . . . 1.0 . . . . . . . . . . . . A . 4 DCY HB3 . . . . . . . . . c34017_5lfh 1 . 10 . 1173 . 1 1 4 . N N -3.392 -0.613 0.958 . . . 1.0 . . . . . . . . . . . . A . 4 DCY N . . . . . . . . . c34017_5lfh 1 . 10 . 1174 . 1 1 4 . O O 0.228 -0.868 0.535 . . . 1.0 . . . . . . . . . . . . A . 4 DCY O . . . . . . . . . c34017_5lfh 1 . 10 . 1175 . 1 1 4 . SG S -1.579 -3.714 2.482 . . . 1.0 . . . . . . . . . . . . A . 4 DCY SG . . . . . . . . . c34017_5lfh 1 . 10 . 1176 . 1 1 5 ARG C C 1.019 1.800 2.983 . . . 1.0 . . . . . . . . . . . . A . 5 ARG C . . . . . . . . . c34017_5lfh 1 . 10 . 1177 . 1 1 5 ARG CA C 0.298 1.772 1.595 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CA . . . . . . . . . c34017_5lfh 1 . 10 . 1178 . 1 1 5 ARG CB C -0.192 3.184 1.123 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CB . . . . . . . . . c34017_5lfh 1 . 10 . 1179 . 1 1 5 ARG CD C 0.408 5.281 -0.304 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CD . . . . . . . . . c34017_5lfh 1 . 10 . 1180 . 1 1 5 ARG CG C 0.648 3.783 -0.032 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CG . . . . . . . . . c34017_5lfh 1 . 10 . 1181 . 1 1 5 ARG CZ C -1.332 6.741 -1.369 . . . 1.0 . . . . . . . . . . . . A . 5 ARG CZ . . . . . . . . . c34017_5lfh 1 . 10 . 1182 . 1 1 5 ARG H H -1.801 1.079 1.855 . . . 1.0 . . . . . . . . . . . . A . 5 ARG H . . . . . . . . . c34017_5lfh 1 . 10 . 1183 . 1 1 5 ARG HA H 1.067 1.415 0.878 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HA . . . . . . . . . c34017_5lfh 1 . 10 . 1184 . 1 1 5 ARG HB2 H -1.253 3.170 0.804 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB2 . . . . . . . . . c34017_5lfh 1 . 10 . 1185 . 1 1 5 ARG HB3 H -0.190 3.891 1.977 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HB3 . . . . . . . . . c34017_5lfh 1 . 10 . 1186 . 1 1 5 ARG HD2 H 0.432 5.838 0.656 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD2 . . . . . . . . . c34017_5lfh 1 . 10 . 1187 . 1 1 5 ARG HD3 H 1.264 5.668 -0.895 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HD3 . . . . . . . . . c34017_5lfh 1 . 10 . 1188 . 1 1 5 ARG HE H -1.391 4.753 -1.445 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HE . . . . . . . . . c34017_5lfh 1 . 10 . 1189 . 1 1 5 ARG HG2 H 1.722 3.657 0.212 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG2 . . . . . . . . . c34017_5lfh 1 . 10 . 1190 . 1 1 5 ARG HG3 H 0.505 3.186 -0.956 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HG3 . . . . . . . . . c34017_5lfh 1 . 10 . 1191 . 1 1 5 ARG HH11 H -2.722 7.752 -2.366 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH11 . . . . . . . . . c34017_5lfh 1 . 10 . 1192 . 1 1 5 ARG HH12 H -2.790 5.935 -2.457 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH12 . . . . . . . . . c34017_5lfh 1 . 10 . 1193 . 1 1 5 ARG HH21 H -1.207 8.748 -1.254 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH21 . . . . . . . . . c34017_5lfh 1 . 10 . 1194 . 1 1 5 ARG HH22 H 0.043 7.736 -0.382 . . . 1.0 . . . . . . . . . . . . A . 5 ARG HH22 . . . . . . . . . c34017_5lfh 1 . 10 . 1195 . 1 1 5 ARG N N -0.851 0.821 1.572 . . . 1.0 . . . . . . . . . . . . A . 5 ARG N . . . . . . . . . c34017_5lfh 1 . 10 . 1196 . 1 1 5 ARG NE N -0.857 5.532 -1.052 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NE . . . . . . . . . c34017_5lfh 1 . 10 . 1197 . 1 1 5 ARG NH1 N -2.391 6.816 -2.124 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH1 . . . . . . . . . c34017_5lfh 1 . 10 . 1198 . 1 1 5 ARG NH2 N -0.786 7.862 -0.965 . . . 1.0 . . . . . . . . . . . . A . 5 ARG NH2 . . . . . . . . . c34017_5lfh 1 . 10 . 1199 . 1 1 5 ARG O O 2.243 1.662 3.043 . . . 1.0 . . . . . . . . . . . . A . 5 ARG O . . . . . . . . . c34017_5lfh 1 . 10 . 1200 . 1 1 6 PHE C C 0.615 0.637 6.281 . . . 1.0 . . . . . . . . . . . . A . 6 PHE C . . . . . . . . . c34017_5lfh 1 . 10 . 1201 . 1 1 6 PHE CA C 0.816 1.978 5.479 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CA . . . . . . . . . c34017_5lfh 1 . 10 . 1202 . 1 1 6 PHE CB C 0.221 3.208 6.240 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CB . . . . . . . . . c34017_5lfh 1 . 10 . 1203 . 1 1 6 PHE CD1 C -0.698 5.164 4.887 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD1 . . . . . . . . . c34017_5lfh 1 . 10 . 1204 . 1 1 6 PHE CD2 C 1.654 5.168 5.435 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CD2 . . . . . . . . . c34017_5lfh 1 . 10 . 1205 . 1 1 6 PHE CE1 C -0.519 6.302 4.104 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE1 . . . . . . . . . c34017_5lfh 1 . 10 . 1206 . 1 1 6 PHE CE2 C 1.832 6.307 4.651 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CE2 . . . . . . . . . c34017_5lfh 1 . 10 . 1207 . 1 1 6 PHE CG C 0.388 4.582 5.549 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CG . . . . . . . . . c34017_5lfh 1 . 10 . 1208 . 1 1 6 PHE CZ C 0.748 6.869 3.982 . . . 1.0 . . . . . . . . . . . . A . 6 PHE CZ . . . . . . . . . c34017_5lfh 1 . 10 . 1209 . 1 1 6 PHE H H -0.724 2.148 3.893 . . . 1.0 . . . . . . . . . . . . A . 6 PHE H . . . . . . . . . c34017_5lfh 1 . 10 . 1210 . 1 1 6 PHE HA H 1.915 2.126 5.449 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HA . . . . . . . . . c34017_5lfh 1 . 10 . 1211 . 1 1 6 PHE HB2 H -0.847 3.019 6.463 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB2 . . . . . . . . . c34017_5lfh 1 . 10 . 1212 . 1 1 6 PHE HB3 H 0.686 3.267 7.244 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HB3 . . . . . . . . . c34017_5lfh 1 . 10 . 1213 . 1 1 6 PHE HD1 H -1.680 4.714 4.946 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD1 . . . . . . . . . c34017_5lfh 1 . 10 . 1214 . 1 1 6 PHE HD2 H 2.509 4.719 5.920 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HD2 . . . . . . . . . c34017_5lfh 1 . 10 . 1215 . 1 1 6 PHE HE1 H -1.358 6.735 3.579 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE1 . . . . . . . . . c34017_5lfh 1 . 10 . 1216 . 1 1 6 PHE HE2 H 2.816 6.743 4.550 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HE2 . . . . . . . . . c34017_5lfh 1 . 10 . 1217 . 1 1 6 PHE HZ H 0.891 7.745 3.366 . . . 1.0 . . . . . . . . . . . . A . 6 PHE HZ . . . . . . . . . c34017_5lfh 1 . 10 . 1218 . 1 1 6 PHE N N 0.266 1.975 4.083 . . . 1.0 . . . . . . . . . . . . A . 6 PHE N . . . . . . . . . c34017_5lfh 1 . 10 . 1219 . 1 1 6 PHE O O 1.047 0.552 7.432 . . . 1.0 . . . . . . . . . . . . A . 6 PHE O . . . . . . . . . c34017_5lfh 1 . 10 . 1220 . 1 1 7 PHE C C 0.005 -2.945 5.488 . . . 1.0 . . . . . . . . . . . . A . 7 PHE C . . . . . . . . . c34017_5lfh 1 . 10 . 1221 . 1 1 7 PHE CA C -0.345 -1.691 6.384 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CA . . . . . . . . . c34017_5lfh 1 . 10 . 1222 . 1 1 7 PHE CB C -1.850 -1.671 6.830 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CB . . . . . . . . . c34017_5lfh 1 . 10 . 1223 . 1 1 7 PHE CD1 C -3.081 0.552 7.040 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CD1 . . . . . . . . . c34017_5lfh 1 . 10 . 1224 . 1 1 7 PHE CD2 C -1.977 -0.324 9.002 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CD2 . . . . . . . . . c34017_5lfh 1 . 10 . 1225 . 1 1 7 PHE CE1 C -3.430 1.700 7.747 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CE1 . . . . . . . . . c34017_5lfh 1 . 10 . 1226 . 1 1 7 PHE CE2 C -2.328 0.825 9.708 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CE2 . . . . . . . . . c34017_5lfh 1 . 10 . 1227 . 1 1 7 PHE CG C -2.344 -0.465 7.660 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CG . . . . . . . . . c34017_5lfh 1 . 10 . 1228 . 1 1 7 PHE CZ C -3.050 1.838 9.079 . . . 1.0 . . . . . . . . . . . . A . 7 PHE CZ . . . . . . . . . c34017_5lfh 1 . 10 . 1229 . 1 1 7 PHE H H -0.284 -0.205 4.724 . . . 1.0 . . . . . . . . . . . . A . 7 PHE H . . . . . . . . . c34017_5lfh 1 . 10 . 1230 . 1 1 7 PHE HA H 0.271 -1.800 7.299 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HA . . . . . . . . . c34017_5lfh 1 . 10 . 1231 . 1 1 7 PHE HB2 H -2.487 -1.786 5.932 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HB2 . . . . . . . . . c34017_5lfh 1 . 10 . 1232 . 1 1 7 PHE HB3 H -2.057 -2.593 7.406 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HB3 . . . . . . . . . c34017_5lfh 1 . 10 . 1233 . 1 1 7 PHE HD1 H -3.353 0.471 5.998 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HD1 . . . . . . . . . c34017_5lfh 1 . 10 . 1234 . 1 1 7 PHE HD2 H -1.390 -1.089 9.491 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HD2 . . . . . . . . . c34017_5lfh 1 . 10 . 1235 . 1 1 7 PHE HE1 H -3.979 2.492 7.259 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HE1 . . . . . . . . . c34017_5lfh 1 . 10 . 1236 . 1 1 7 PHE HE2 H -2.025 0.939 10.740 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HE2 . . . . . . . . . c34017_5lfh 1 . 10 . 1237 . 1 1 7 PHE HZ H -3.307 2.735 9.626 . . . 1.0 . . . . . . . . . . . . A . 7 PHE HZ . . . . . . . . . c34017_5lfh 1 . 10 . 1238 . 1 1 7 PHE N N -0.027 -0.398 5.696 . . . 1.0 . . . . . . . . . . . . A . 7 PHE N . . . . . . . . . c34017_5lfh 1 . 10 . 1239 . 1 1 7 PHE O O -0.759 -3.914 5.434 . . . 1.0 . . . . . . . . . . . . A . 7 PHE O . . . . . . . . . c34017_5lfh 1 . 10 . 1240 . 1 1 8 CYS C C 2.943 -4.569 4.080 . . . 1.0 . . . . . . . . . . . . A . 8 CYS C . . . . . . . . . c34017_5lfh 1 . 10 . 1241 . 1 1 8 CYS CA C 1.545 -3.961 3.779 . . . 1.0 . . . . . . . . . . . . A . 8 CYS CA . . . . . . . . . c34017_5lfh 1 . 10 . 1242 . 1 1 8 CYS CB C 1.520 -3.305 2.370 . . . 1.0 . . . . . . . . . . . . A . 8 CYS CB . . . . . . . . . c34017_5lfh 1 . 10 . 1243 . 1 1 8 CYS H H 1.713 -2.082 4.923 . . . 1.0 . . . . . . . . . . . . A . 8 CYS H . . . . . . . . . c34017_5lfh 1 . 10 . 1244 . 1 1 8 CYS HA H 0.834 -4.811 3.784 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HA . . . . . . . . . c34017_5lfh 1 . 10 . 1245 . 1 1 8 CYS HB2 H 1.528 -2.198 2.402 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HB2 . . . . . . . . . c34017_5lfh 1 . 10 . 1246 . 1 1 8 CYS HB3 H 2.408 -3.570 1.765 . . . 1.0 . . . . . . . . . . . . A . 8 CYS HB3 . . . . . . . . . c34017_5lfh 1 . 10 . 1247 . 1 1 8 CYS N N 1.157 -2.932 4.786 . . . 1.0 . . . . . . . . . . . . A . 8 CYS N . . . . . . . . . c34017_5lfh 1 . 10 . 1248 . 1 1 8 CYS O O 3.872 -3.978 4.870 . . . 1.0 . . . . . . . . . . . . A . 8 CYS O . . . . . . . . . c34017_5lfh 1 . 10 . 1249 . 1 1 8 CYS OXT O 3.125 -5.768 3.454 . . . 1.0 . . . . . . . . . . . . A . 8 CYS OXT . . . . . . . . . c34017_5lfh 1 . 10 . 1250 . 1 1 8 CYS SG S 0.092 -3.831 1.402 . . . 1.0 . . . . . . . . . . . . A . 8 CYS SG . . . . . . . . . c34017_5lfh 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 c34017_5lfh _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 5lfh.mr . . 'MR format' 1 comment 'Not applicable' 'Not applicable' 0 c34017_5lfh 1 1 5lfh.mr . . DYANA/DIANA 2 distance NOE simple 125 c34017_5lfh 1 1 5lfh.mr . . 'MR format' 3 'nomenclature mapping' 'Not applicable' 'Not applicable' 0 c34017_5lfh 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 c34017_5lfh _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 . . . . c34017_5lfh 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 . . 1 1 2 2 ARG H H . . . 1 1 2 2 ARG HB2 H . . . . . . . 3.24 . . . . . A . 2 ARG H . . A . 2 ARG HB2 . . . 1 ARG+ HN . . . . . 1 ARG+ HB2 . . c34017_5lfh 1 2 1 . . 1 1 2 2 ARG H H . . . 1 1 2 2 ARG HB3 H . . . . . . . 3.24 . . . . . A . 2 ARG H . . A . 2 ARG HB3 . . . 1 ARG+ HN . . . . . 1 ARG+ HB3 . . c34017_5lfh 1 3 1 OR . 1 1 2 2 ARG H H . . . 1 1 2 2 ARG HB3 H . . . . . . . 2.72 . . . . . A . 2 ARG H . . A . 2 ARG HB3 . . . 1 ARG+ HN . . . . . 1 ARG+ QB . . c34017_5lfh 1 3 2 OR . 1 1 2 2 ARG H H . . . 1 1 2 2 ARG HB2 H . . . . . . . 2.72 . . . . . A . 2 ARG H . . A . 2 ARG HB2 . . . 1 ARG+ HN . . . . . 1 ARG+ QB . . c34017_5lfh 1 4 1 OR . 1 1 2 2 ARG H H . . . 1 1 2 2 ARG HG2 H . . . . . . . 4.86 . . . . . A . 2 ARG H . . A . 2 ARG HG2 . . . 1 ARG+ HN . . . . . 1 ARG+ QG . . c34017_5lfh 1 4 2 OR . 1 1 2 2 ARG H H . . . 1 1 2 2 ARG HG3 H . . . . . . . 4.86 . . . . . A . 2 ARG H . . A . 2 ARG HG3 . . . 1 ARG+ HN . . . . . 1 ARG+ QG . . c34017_5lfh 1 5 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 . . . 2 ALA HN . . . . . 1 ARG+ HN . . c34017_5lfh 1 6 1 . . 1 1 2 2 ARG HA H . . . 1 1 2 2 ARG HB2 H . . . . . . . 3.05 . . . . . A . 2 ARG HA . . A . 2 ARG HB2 . . . 1 ARG+ HA . . . . . 1 ARG+ HB2 . . c34017_5lfh 1 7 1 . . 1 1 2 2 ARG HA H . . . 1 1 2 2 ARG HB3 H . . . . . . . 3.05 . . . . . A . 2 ARG HA . . A . 2 ARG HB3 . . . 1 ARG+ HA . . . . . 1 ARG+ HB3 . . c34017_5lfh 1 8 1 OR . 1 1 2 2 ARG HA H . . . 1 1 2 2 ARG HD2 H . . . . . . . 5.73 . . . . . A . 2 ARG HA . . A . 2 ARG HD2 . . . 1 ARG+ HA . . . . . 1 ARG+ QD . . c34017_5lfh 1 8 2 OR . 1 1 2 2 ARG HA H . . . 1 1 2 2 ARG HD3 H . . . . . . . 5.73 . . . . . A . 2 ARG HA . . A . 2 ARG HD3 . . . 1 ARG+ HA . . . . . 1 ARG+ QD . . c34017_5lfh 1 9 1 . . 1 1 2 2 ARG HA H . . . 1 1 2 2 ARG HE H . . . . . . . 5.50 . . . . . A . 2 ARG HA . . A . 2 ARG HE . . . 1 ARG+ HA . . . . . 1 ARG+ HE . . c34017_5lfh 1 10 1 . . 1 1 2 2 ARG HA H . . . 1 1 3 3 ALA H H . . . . . . . 2.74 . . . . . A . 2 ARG HA . . A . 3 ALA H . . . 1 ARG+ HA . . . . . 2 ALA HN . . c34017_5lfh 1 11 1 . . 1 1 2 2 ARG HB2 H . . . 1 1 2 2 ARG HE H . . . . . . . 4.23 . . . . . A . 2 ARG HB2 . . A . 2 ARG HE . . . 1 ARG+ HB2 . . . . . 1 ARG+ HE . . c34017_5lfh 1 12 1 . . 1 1 3 3 ALA H H . . . 1 1 2 2 ARG HB2 H . . . . . . . 3.52 . . . . . A . 3 ALA H . . A . 2 ARG HB2 . . . 2 ALA HN . . . . . 1 ARG+ HB2 . . c34017_5lfh 1 13 1 OR . 1 1 6 6 PHE HB3 H . . . 1 1 2 2 ARG HB2 H . . . . . . . 6.38 . . . . . A . 6 PHE HB3 . . A . 2 ARG HB2 . . . 5 PHE QB . . . . . 1 ARG+ HB2 . . c34017_5lfh 1 13 2 OR . 1 1 2 2 ARG HB2 H . . . 1 1 6 6 PHE HB2 H . . . . . . . 6.38 . . . . . A . 2 ARG HB2 . . A . 6 PHE HB2 . . . 1 ARG+ HB2 . . . . . 5 PHE QB . . c34017_5lfh 1 14 1 . . 1 1 6 6 PHE QD H . . . 1 1 2 2 ARG HB2 H . . . . . . . 7.62 . . . . . A . 6 PHE QD . . A . 2 ARG HB2 . . . 5 PHE QD . . . . . 1 ARG+ HB2 . . c34017_5lfh 1 15 1 . . 1 1 2 2 ARG HE H . . . 1 1 2 2 ARG HB3 H . . . . . . . 4.23 . . . . . A . 2 ARG HE . . A . 2 ARG HB3 . . . 1 ARG+ HE . . . . . 1 ARG+ HB3 . . c34017_5lfh 1 16 1 . . 1 1 3 3 ALA H H . . . 1 1 2 2 ARG HB3 H . . . . . . . 3.52 . . . . . A . 3 ALA H . . A . 2 ARG HB3 . . . 2 ALA HN . . . . . 1 ARG+ HB3 . . c34017_5lfh 1 17 1 OR . 1 1 6 6 PHE HB3 H . . . 1 1 2 2 ARG HB3 H . . . . . . . 6.38 . . . . . A . 6 PHE HB3 . . A . 2 ARG HB3 . . . 5 PHE QB . . . . . 1 ARG+ HB3 . . c34017_5lfh 1 17 2 OR . 1 1 2 2 ARG HB3 H . . . 1 1 6 6 PHE HB2 H . . . . . . . 6.38 . . . . . A . 2 ARG HB3 . . A . 6 PHE HB2 . . . 1 ARG+ HB3 . . . . . 5 PHE QB . . c34017_5lfh 1 18 1 . . 1 1 6 6 PHE QD H . . . 1 1 2 2 ARG HB3 H . . . . . . . 7.62 . . . . . A . 6 PHE QD . . A . 2 ARG HB3 . . . 5 PHE QD . . . . . 1 ARG+ HB3 . . c34017_5lfh 1 19 1 OR . 1 1 2 2 ARG HE H . . . 1 1 2 2 ARG HB3 H . . . . . . . 3.69 . . . . . A . 2 ARG HE . . A . 2 ARG HB3 . . . 1 ARG+ HE . . . . . 1 ARG+ QB . . c34017_5lfh 1 19 2 OR . 1 1 2 2 ARG HB2 H . . . 1 1 2 2 ARG HE H . . . . . . . 3.69 . . . . . A . 2 ARG HB2 . . A . 2 ARG HE . . . 1 ARG+ QB . . . . . 1 ARG+ HE . . c34017_5lfh 1 20 1 OR . 1 1 3 3 ALA H H . . . 1 1 2 2 ARG HB3 H . . . . . . . 3.03 . . . . . A . 3 ALA H . . A . 2 ARG HB3 . . . 2 ALA HN . . . . . 1 ARG+ QB . . c34017_5lfh 1 20 2 OR . 1 1 3 3 ALA H H . . . 1 1 2 2 ARG HB2 H . . . . . . . 3.03 . . . . . A . 3 ALA H . . A . 2 ARG HB2 . . . 2 ALA HN . . . . . 1 ARG+ QB . . c34017_5lfh 1 21 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 . . . 2 ALA HN . . . . . 1 ARG+ QG . . c34017_5lfh 1 21 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 . . . 2 ALA HN . . . . . 1 ARG+ QG . . c34017_5lfh 1 22 1 OR . 1 1 6 6 PHE QD H . . . 1 1 2 2 ARG HG2 H . . . . . . . 8.50 . . . . . A . 6 PHE QD . . A . 2 ARG HG2 . . . 5 PHE QD . . . . . 1 ARG+ QG . . c34017_5lfh 1 22 2 OR . 1 1 6 6 PHE QD H . . . 1 1 2 2 ARG HG3 H . . . . . . . 8.50 . . . . . A . 6 PHE QD . . A . 2 ARG HG3 . . . 5 PHE QD . . . . . 1 ARG+ QG . . c34017_5lfh 1 23 1 OR . 1 1 3 3 ALA H H . . . 1 1 2 2 ARG HD2 H . . . . . . . 6.38 . . . . . A . 3 ALA H . . A . 2 ARG HD2 . . . 2 ALA HN . . . . . 1 ARG+ QD . . c34017_5lfh 1 23 2 OR . 1 1 2 2 ARG HD3 H . . . 1 1 3 3 ALA H H . . . . . . . 6.38 . . . . . A . 2 ARG HD3 . . A . 3 ALA H . . . 1 ARG+ QD . . . . . 2 ALA HN . . c34017_5lfh 1 24 1 . . 1 1 3 3 ALA H H . . . 1 1 3 3 ALA HA H . . . . . . . 2.80 . . . . . A . 3 ALA H . . A . 3 ALA HA . . . 2 ALA HN . . . . . 2 ALA HA . . c34017_5lfh 1 25 1 . . 1 1 3 3 ALA H H . . . 1 1 3 3 ALA MB H . . . . . . . 3.80 . . . . . A . 3 ALA H . . A . 3 ALA MB . . . 2 ALA HN . . . . . 2 ALA QB . . c34017_5lfh 1 26 1 . . 1 1 7 7 PHE QD H . . . 1 1 3 3 ALA MB H . . . . . . . 8.65 . . . . . A . 7 PHE QD . . A . 3 ALA MB . . . 6 PHE QD . . . . . 2 ALA QB . . c34017_5lfh 1 27 1 . . 1 1 3 3 ALA MB H . . . 1 1 7 7 PHE QE H . . . . . . . 8.65 . . . . . A . 3 ALA MB . . A . 7 PHE QE . . . 2 ALA QB . . . . . 6 PHE QE . . c34017_5lfh 1 28 1 . . 1 1 5 5 ARG H H . . . 1 1 5 5 ARG HB2 H . . . . . . . 3.08 . . . . . A . 5 ARG H . . A . 5 ARG HB2 . . . 4 ARG+ HN . . . . . 4 ARG+ HB2 . . c34017_5lfh 1 29 1 . . 1 1 5 5 ARG H H . . . 1 1 5 5 ARG HB3 H . . . . . . . 3.08 . . . . . A . 5 ARG H . . A . 5 ARG HB3 . . . 4 ARG+ HN . . . . . 4 ARG+ HB3 . . c34017_5lfh 1 30 1 OR . 1 1 5 5 ARG H H . . . 1 1 5 5 ARG HB3 H . . . . . . . 2.63 . . . . . A . 5 ARG H . . A . 5 ARG HB3 . . . 4 ARG+ HN . . . . . 4 ARG+ QB . . c34017_5lfh 1 30 2 OR . 1 1 5 5 ARG H H . . . 1 1 5 5 ARG HB2 H . . . . . . . 2.63 . . . . . A . 5 ARG H . . A . 5 ARG HB2 . . . 4 ARG+ HN . . . . . 4 ARG+ QB . . c34017_5lfh 1 31 1 OR . 1 1 5 5 ARG H H . . . 1 1 5 5 ARG HG2 H . . . . . . . 6.38 . . . . . A . 5 ARG H . . A . 5 ARG HG2 . . . 4 ARG+ HN . . . . . 4 ARG+ QG . . c34017_5lfh 1 31 2 OR . 1 1 5 5 ARG H H . . . 1 1 5 5 ARG HG3 H . . . . . . . 6.38 . . . . . A . 5 ARG H . . A . 5 ARG HG3 . . . 4 ARG+ HN . . . . . 4 ARG+ QG . . c34017_5lfh 1 32 1 OR . 1 1 5 5 ARG H H . . . 1 1 5 5 ARG HD2 H . . . . . . . 6.38 . . . . . A . 5 ARG H . . A . 5 ARG HD2 . . . 4 ARG+ HN . . . . . 4 ARG+ QD . . c34017_5lfh 1 32 2 OR . 1 1 5 5 ARG H H . . . 1 1 5 5 ARG HD3 H . . . . . . . 6.38 . . . . . A . 5 ARG H . . A . 5 ARG HD3 . . . 4 ARG+ HN . . . . . 4 ARG+ QD . . c34017_5lfh 1 33 1 . . 1 1 5 5 ARG H H . . . 1 1 5 5 ARG HE H . . . . . . . 5.50 . . . . . A . 5 ARG H . . A . 5 ARG HE . . . 4 ARG+ HN . . . . . 4 ARG+ HE . . c34017_5lfh 1 34 1 . . 1 1 5 5 ARG H H . . . 1 1 6 6 PHE H H . . . . . . . 2.96 . . . . . A . 5 ARG H . . A . 6 PHE H . . . 4 ARG+ HN . . . . . 5 PHE HN . . c34017_5lfh 1 35 1 . . 1 1 6 6 PHE QD H . . . 1 1 5 5 ARG H H . . . . . . . 7.62 . . . . . A . 6 PHE QD . . A . 5 ARG H . . . 5 PHE QD . . . . . 4 ARG+ HN . . c34017_5lfh 1 36 1 OR . 1 1 5 5 ARG HA H . . . 1 1 5 5 ARG HD2 H . . . . . . . 5.69 . . . . . A . 5 ARG HA . . A . 5 ARG HD2 . . . 4 ARG+ HA . . . . . 4 ARG+ QD . . c34017_5lfh 1 36 2 OR . 1 1 5 5 ARG HD3 H . . . 1 1 5 5 ARG HA H . . . . . . . 5.69 . . . . . A . 5 ARG HD3 . . A . 5 ARG HA . . . 4 ARG+ QD . . . . . 4 ARG+ HA . . c34017_5lfh 1 37 1 . . 1 1 5 5 ARG HE H . . . 1 1 5 5 ARG HA H . . . . . . . 5.50 . . . . . A . 5 ARG HE . . A . 5 ARG HA . . . 4 ARG+ HE . . . . . 4 ARG+ HA . . c34017_5lfh 1 38 1 . . 1 1 6 6 PHE H H . . . 1 1 5 5 ARG HA H . . . . . . . 3.08 . . . . . A . 6 PHE H . . A . 5 ARG HA . . . 5 PHE HN . . . . . 4 ARG+ HA . . c34017_5lfh 1 39 1 OR . 1 1 5 5 ARG HA H . . . 1 1 6 6 PHE HB2 H . . . . . . . 6.00 . . . . . A . 5 ARG HA . . A . 6 PHE HB2 . . . 4 ARG+ HA . . . . . 5 PHE QB . . c34017_5lfh 1 39 2 OR . 1 1 6 6 PHE HB3 H . . . 1 1 5 5 ARG HA H . . . . . . . 6.00 . . . . . A . 6 PHE HB3 . . A . 5 ARG HA . . . 5 PHE QB . . . . . 4 ARG+ HA . . c34017_5lfh 1 40 1 . . 1 1 6 6 PHE QD H . . . 1 1 5 5 ARG HA H . . . . . . . 7.62 . . . . . A . 6 PHE QD . . A . 5 ARG HA . . . 5 PHE QD . . . . . 4 ARG+ HA . . c34017_5lfh 1 41 1 . . 1 1 5 5 ARG HA H . . . 1 1 6 6 PHE QE H . . . . . . . 7.62 . . . . . A . 5 ARG HA . . A . 6 PHE QE . . . 4 ARG+ HA . . . . . 5 PHE QE . . c34017_5lfh 1 42 1 . . 1 1 5 5 ARG HA H . . . 1 1 7 7 PHE H H . . . . . . . 5.50 . . . . . A . 5 ARG HA . . A . 7 PHE H . . . 4 ARG+ HA . . . . . 6 PHE HN . . c34017_5lfh 1 43 1 . . 1 1 5 5 ARG HB2 H . . . 1 1 6 6 PHE H H . . . . . . . 3.42 . . . . . A . 5 ARG HB2 . . A . 6 PHE H . . . 4 ARG+ HB2 . . . . . 5 PHE HN . . c34017_5lfh 1 44 1 OR . 1 1 6 6 PHE HB3 H . . . 1 1 5 5 ARG HB2 H . . . . . . . 6.38 . . . . . A . 6 PHE HB3 . . A . 5 ARG HB2 . . . 5 PHE QB . . . . . 4 ARG+ HB2 . . c34017_5lfh 1 44 2 OR . 1 1 5 5 ARG HB2 H . . . 1 1 6 6 PHE HB2 H . . . . . . . 6.38 . . . . . A . 5 ARG HB2 . . A . 6 PHE HB2 . . . 4 ARG+ HB2 . . . . . 5 PHE QB . . c34017_5lfh 1 45 1 . . 1 1 6 6 PHE QD H . . . 1 1 5 5 ARG HB2 H . . . . . . . 7.50 . . . . . A . 6 PHE QD . . A . 5 ARG HB2 . . . 5 PHE QD . . . . . 4 ARG+ HB2 . . c34017_5lfh 1 46 1 . . 1 1 5 5 ARG HB2 H . . . 1 1 6 6 PHE QE H . . . . . . . 7.62 . . . . . A . 5 ARG HB2 . . A . 6 PHE QE . . . 4 ARG+ HB2 . . . . . 5 PHE QE . . c34017_5lfh 1 47 1 . . 1 1 5 5 ARG HB2 H . . . 1 1 6 6 PHE HZ H . . . . . . . 5.50 . . . . . A . 5 ARG HB2 . . A . 6 PHE HZ . . . 4 ARG+ HB2 . . . . . 5 PHE HZ . . c34017_5lfh 1 48 1 . . 1 1 6 6 PHE H H . . . 1 1 5 5 ARG HB3 H . . . . . . . 3.42 . . . . . A . 6 PHE H . . A . 5 ARG HB3 . . . 5 PHE HN . . . . . 4 ARG+ HB3 . . c34017_5lfh 1 49 1 OR . 1 1 6 6 PHE HB3 H . . . 1 1 5 5 ARG HB3 H . . . . . . . 6.38 . . . . . A . 6 PHE HB3 . . A . 5 ARG HB3 . . . 5 PHE QB . . . . . 4 ARG+ HB3 . . c34017_5lfh 1 49 2 OR . 1 1 5 5 ARG HB3 H . . . 1 1 6 6 PHE HB2 H . . . . . . . 6.38 . . . . . A . 5 ARG HB3 . . A . 6 PHE HB2 . . . 4 ARG+ HB3 . . . . . 5 PHE QB . . c34017_5lfh 1 50 1 . . 1 1 6 6 PHE QD H . . . 1 1 5 5 ARG HB3 H . . . . . . . 7.50 . . . . . A . 6 PHE QD . . A . 5 ARG HB3 . . . 5 PHE QD . . . . . 4 ARG+ HB3 . . c34017_5lfh 1 51 1 . . 1 1 6 6 PHE QE H . . . 1 1 5 5 ARG HB3 H . . . . . . . 7.62 . . . . . A . 6 PHE QE . . A . 5 ARG HB3 . . . 5 PHE QE . . . . . 4 ARG+ HB3 . . c34017_5lfh 1 52 1 . . 1 1 6 6 PHE HZ H . . . 1 1 5 5 ARG HB3 H . . . . . . . 5.50 . . . . . A . 6 PHE HZ . . A . 5 ARG HB3 . . . 5 PHE HZ . . . . . 4 ARG+ HB3 . . c34017_5lfh 1 53 1 OR . 1 1 5 5 ARG HE H . . . 1 1 5 5 ARG HB3 H . . . . . . . 3.90 . . . . . A . 5 ARG HE . . A . 5 ARG HB3 . . . 4 ARG+ HE . . . . . 4 ARG+ QB . . c34017_5lfh 1 53 2 OR . 1 1 5 5 ARG HB2 H . . . 1 1 5 5 ARG HE H . . . . . . . 3.90 . . . . . A . 5 ARG HB2 . . A . 5 ARG HE . . . 4 ARG+ QB . . . . . 4 ARG+ HE . . c34017_5lfh 1 54 1 OR . 1 1 6 6 PHE H H . . . 1 1 5 5 ARG HG2 H . . . . . . . 6.38 . . . . . A . 6 PHE H . . A . 5 ARG HG2 . . . 5 PHE HN . . . . . 4 ARG+ QG . . c34017_5lfh 1 54 2 OR . 1 1 5 5 ARG HG3 H . . . 1 1 6 6 PHE H H . . . . . . . 6.38 . . . . . A . 5 ARG HG3 . . A . 6 PHE H . . . 4 ARG+ QG . . . . . 5 PHE HN . . c34017_5lfh 1 55 1 OR . 1 1 5 5 ARG HG3 H . . . 1 1 6 6 PHE HB2 H . . . . . . . 7.25 . . . . . A . 5 ARG HG3 . . A . 6 PHE HB2 . . . 4 ARG+ QG . . . . . 5 PHE QB . . c34017_5lfh 1 55 2 OR . 1 1 5 5 ARG HG2 H . . . 1 1 6 6 PHE HB2 H . . . . . . . 7.25 . . . . . A . 5 ARG HG2 . . A . 6 PHE HB2 . . . 4 ARG+ QG . . . . . 5 PHE QB . . c34017_5lfh 1 55 3 OR . 1 1 6 6 PHE HB3 H . . . 1 1 5 5 ARG HG2 H . . . . . . . 7.25 . . . . . A . 6 PHE HB3 . . A . 5 ARG HG2 . . . 5 PHE QB . . . . . 4 ARG+ QG . . c34017_5lfh 1 55 4 OR . 1 1 6 6 PHE HB3 H . . . 1 1 5 5 ARG HG3 H . . . . . . . 7.25 . . . . . A . 6 PHE HB3 . . A . 5 ARG HG3 . . . 5 PHE QB . . . . . 4 ARG+ QG . . c34017_5lfh 1 56 1 OR . 1 1 6 6 PHE QD H . . . 1 1 5 5 ARG HG2 H . . . . . . . 8.50 . . . . . A . 6 PHE QD . . A . 5 ARG HG2 . . . 5 PHE QD . . . . . 4 ARG+ QG . . c34017_5lfh 1 56 2 OR . 1 1 6 6 PHE QD H . . . 1 1 5 5 ARG HG3 H . . . . . . . 8.50 . . . . . A . 6 PHE QD . . A . 5 ARG HG3 . . . 5 PHE QD . . . . . 4 ARG+ QG . . c34017_5lfh 1 57 1 OR . 1 1 6 6 PHE QE H . . . 1 1 5 5 ARG HG2 H . . . . . . . 8.50 . . . . . A . 6 PHE QE . . A . 5 ARG HG2 . . . 5 PHE QE . . . . . 4 ARG+ QG . . c34017_5lfh 1 57 2 OR . 1 1 5 5 ARG HG3 H . . . 1 1 6 6 PHE QE H . . . . . . . 8.50 . . . . . A . 5 ARG HG3 . . A . 6 PHE QE . . . 4 ARG+ QG . . . . . 5 PHE QE . . c34017_5lfh 1 58 1 OR . 1 1 6 6 PHE HZ H . . . 1 1 5 5 ARG HG2 H . . . . . . . 6.38 . . . . . A . 6 PHE HZ . . A . 5 ARG HG2 . . . 5 PHE HZ . . . . . 4 ARG+ QG . . c34017_5lfh 1 58 2 OR . 1 1 5 5 ARG HG3 H . . . 1 1 6 6 PHE HZ H . . . . . . . 6.38 . . . . . A . 5 ARG HG3 . . A . 6 PHE HZ . . . 4 ARG+ QG . . . . . 5 PHE HZ . . c34017_5lfh 1 59 1 OR . 1 1 6 6 PHE H H . . . 1 1 5 5 ARG HD2 H . . . . . . . 6.38 . . . . . A . 6 PHE H . . A . 5 ARG HD2 . . . 5 PHE HN . . . . . 4 ARG+ QD . . c34017_5lfh 1 59 2 OR . 1 1 5 5 ARG HD3 H . . . 1 1 6 6 PHE H H . . . . . . . 6.38 . . . . . A . 5 ARG HD3 . . A . 6 PHE H . . . 4 ARG+ QD . . . . . 5 PHE HN . . c34017_5lfh 1 60 1 OR . 1 1 5 5 ARG HD3 H . . . 1 1 6 6 PHE HB2 H . . . . . . . 7.25 . . . . . A . 5 ARG HD3 . . A . 6 PHE HB2 . . . 4 ARG+ QD . . . . . 5 PHE QB . . c34017_5lfh 1 60 2 OR . 1 1 6 6 PHE HB3 H . . . 1 1 5 5 ARG HD2 H . . . . . . . 7.25 . . . . . A . 6 PHE HB3 . . A . 5 ARG HD2 . . . 5 PHE QB . . . . . 4 ARG+ QD . . c34017_5lfh 1 60 3 OR . 1 1 6 6 PHE HB3 H . . . 1 1 5 5 ARG HD3 H . . . . . . . 7.25 . . . . . A . 6 PHE HB3 . . A . 5 ARG HD3 . . . 5 PHE QB . . . . . 4 ARG+ QD . . c34017_5lfh 1 60 4 OR . 1 1 5 5 ARG HD2 H . . . 1 1 6 6 PHE HB2 H . . . . . . . 7.25 . . . . . A . 5 ARG HD2 . . A . 6 PHE HB2 . . . 4 ARG+ QD . . . . . 5 PHE QB . . c34017_5lfh 1 61 1 OR . 1 1 6 6 PHE QD H . . . 1 1 5 5 ARG HD2 H . . . . . . . 8.50 . . . . . A . 6 PHE QD . . A . 5 ARG HD2 . . . 5 PHE QD . . . . . 4 ARG+ QD . . c34017_5lfh 1 61 2 OR . 1 1 6 6 PHE QD H . . . 1 1 5 5 ARG HD3 H . . . . . . . 8.50 . . . . . A . 6 PHE QD . . A . 5 ARG HD3 . . . 5 PHE QD . . . . . 4 ARG+ QD . . c34017_5lfh 1 62 1 OR . 1 1 6 6 PHE QE H . . . 1 1 5 5 ARG HD2 H . . . . . . . 8.50 . . . . . A . 6 PHE QE . . A . 5 ARG HD2 . . . 5 PHE QE . . . . . 4 ARG+ QD . . c34017_5lfh 1 62 2 OR . 1 1 5 5 ARG HD3 H . . . 1 1 6 6 PHE QE H . . . . . . . 8.50 . . . . . A . 5 ARG HD3 . . A . 6 PHE QE . . . 4 ARG+ QD . . . . . 5 PHE QE . . c34017_5lfh 1 63 1 OR . 1 1 6 6 PHE HZ H . . . 1 1 5 5 ARG HD2 H . . . . . . . 6.38 . . . . . A . 6 PHE HZ . . A . 5 ARG HD2 . . . 5 PHE HZ . . . . . 4 ARG+ QD . . c34017_5lfh 1 63 2 OR . 1 1 5 5 ARG HD3 H . . . 1 1 6 6 PHE HZ H . . . . . . . 6.38 . . . . . A . 5 ARG HD3 . . A . 6 PHE HZ . . . 4 ARG+ QD . . . . . 5 PHE HZ . . c34017_5lfh 1 64 1 OR . 1 1 6 6 PHE H H . . . 1 1 6 6 PHE HB2 H . . . . . . . 4.11 . . . . . A . 6 PHE H . . A . 6 PHE HB2 . . . 5 PHE HN . . . . . 5 PHE QB . . c34017_5lfh 1 64 2 OR . 1 1 6 6 PHE HB3 H . . . 1 1 6 6 PHE H H . . . . . . . 4.11 . . . . . A . 6 PHE HB3 . . A . 6 PHE H . . . 5 PHE QB . . . . . 5 PHE HN . . c34017_5lfh 1 65 1 . . 1 1 6 6 PHE QD H . . . 1 1 6 6 PHE H H . . . . . . . 7.00 . . . . . A . 6 PHE QD . . A . 6 PHE H . . . 5 PHE QD . . . . . 5 PHE HN . . c34017_5lfh 1 66 1 . . 1 1 6 6 PHE H H . . . 1 1 6 6 PHE QE H . . . . . . . 7.62 . . . . . A . 6 PHE H . . A . 6 PHE QE . . . 5 PHE HN . . . . . 5 PHE QE . . c34017_5lfh 1 67 1 . . 1 1 6 6 PHE H H . . . 1 1 7 7 PHE H H . . . . . . . 3.36 . . . . . A . 6 PHE H . . A . 7 PHE H . . . 5 PHE HN . . . . . 6 PHE HN . . c34017_5lfh 1 68 1 . . 1 1 7 7 PHE QD H . . . 1 1 6 6 PHE H H . . . . . . . 7.62 . . . . . A . 7 PHE QD . . A . 6 PHE H . . . 6 PHE QD . . . . . 5 PHE HN . . c34017_5lfh 1 69 1 . . 1 1 7 7 PHE QE H . . . 1 1 6 6 PHE H H . . . . . . . 7.62 . . . . . A . 7 PHE QE . . A . 6 PHE H . . . 6 PHE QE . . . . . 5 PHE HN . . c34017_5lfh 1 70 1 . . 1 1 6 6 PHE QD H . . . 1 1 6 6 PHE HA H . . . . . . . 5.85 . . . . . A . 6 PHE QD . . A . 6 PHE HA . . . 5 PHE QD . . . . . 5 PHE HA . . c34017_5lfh 1 71 1 . . 1 1 7 7 PHE QE H . . . 1 1 6 6 PHE HA H . . . . . . . 7.62 . . . . . A . 7 PHE QE . . A . 6 PHE HA . . . 6 PHE QE . . . . . 5 PHE HA . . c34017_5lfh 1 72 1 OR . 1 1 7 7 PHE H H . . . 1 1 6 6 PHE HB2 H . . . . . . . 4.36 . . . . . A . 7 PHE H . . A . 6 PHE HB2 . . . 6 PHE HN . . . . . 5 PHE QB . . c34017_5lfh 1 72 2 OR . 1 1 6 6 PHE HB3 H . . . 1 1 7 7 PHE H H . . . . . . . 4.36 . . . . . A . 6 PHE HB3 . . A . 7 PHE H . . . 5 PHE QB . . . . . 6 PHE HN . . c34017_5lfh 1 73 1 OR . 1 1 7 7 PHE HB2 H . . . 1 1 6 6 PHE HB2 H . . . . . . . 6.38 . . . . . A . 7 PHE HB2 . . A . 6 PHE HB2 . . . 6 PHE HB2 . . . . . 5 PHE QB . . c34017_5lfh 1 73 2 OR . 1 1 6 6 PHE HB3 H . . . 1 1 7 7 PHE HB2 H . . . . . . . 6.38 . . . . . A . 6 PHE HB3 . . A . 7 PHE HB2 . . . 5 PHE QB . . . . . 6 PHE HB2 . . c34017_5lfh 1 74 1 OR . 1 1 6 6 PHE HB3 H . . . 1 1 7 7 PHE HB3 H . . . . . . . 6.38 . . . . . A . 6 PHE HB3 . . A . 7 PHE HB3 . . . 5 PHE QB . . . . . 6 PHE HB3 . . c34017_5lfh 1 74 2 OR . 1 1 6 6 PHE HB2 H . . . 1 1 7 7 PHE HB3 H . . . . . . . 6.38 . . . . . A . 6 PHE HB2 . . A . 7 PHE HB3 . . . 5 PHE QB . . . . . 6 PHE HB3 . . c34017_5lfh 1 75 1 OR . 1 1 7 7 PHE QD H . . . 1 1 6 6 PHE HB2 H . . . . . . . 8.28 . . . . . A . 7 PHE QD . . A . 6 PHE HB2 . . . 6 PHE QD . . . . . 5 PHE QB . . c34017_5lfh 1 75 2 OR . 1 1 6 6 PHE HB3 H . . . 1 1 7 7 PHE QD H . . . . . . . 8.28 . . . . . A . 6 PHE HB3 . . A . 7 PHE QD . . . 5 PHE QB . . . . . 6 PHE QD . . c34017_5lfh 1 76 1 OR . 1 1 7 7 PHE QE H . . . 1 1 6 6 PHE HB2 H . . . . . . . 8.50 . . . . . A . 7 PHE QE . . A . 6 PHE HB2 . . . 6 PHE QE . . . . . 5 PHE QB . . c34017_5lfh 1 76 2 OR . 1 1 6 6 PHE HB3 H . . . 1 1 7 7 PHE QE H . . . . . . . 8.50 . . . . . A . 6 PHE HB3 . . A . 7 PHE QE . . . 5 PHE QB . . . . . 6 PHE QE . . c34017_5lfh 1 77 1 . . 1 1 6 6 PHE QD H . . . 1 1 7 7 PHE H H . . . . . . . 7.62 . . . . . A . 6 PHE QD . . A . 7 PHE H . . . 5 PHE QD . . . . . 6 PHE HN . . c34017_5lfh 1 78 1 OR . 1 1 6 6 PHE QD H . . . 1 1 7 7 PHE HB3 H . . . . . . . 7.30 . . . . . A . 6 PHE QD . . A . 7 PHE HB3 . . . 5 PHE QD . . . . . 6 PHE QB . . c34017_5lfh 1 78 2 OR . 1 1 6 6 PHE QD H . . . 1 1 7 7 PHE HB2 H . . . . . . . 7.30 . . . . . A . 6 PHE QD . . A . 7 PHE HB2 . . . 5 PHE QD . . . . . 6 PHE QB . . c34017_5lfh 1 79 1 . . 1 1 7 7 PHE HB2 H . . . 1 1 7 7 PHE H H . . . . . . . 4.01 . . . . . A . 7 PHE HB2 . . A . 7 PHE H . . . 6 PHE HB2 . . . . . 6 PHE HN . . c34017_5lfh 1 80 1 . . 1 1 7 7 PHE H H . . . 1 1 7 7 PHE HB3 H . . . . . . . 4.01 . . . . . A . 7 PHE H . . A . 7 PHE HB3 . . . 6 PHE HN . . . . . 6 PHE HB3 . . c34017_5lfh 1 81 1 OR . 1 1 7 7 PHE H H . . . 1 1 7 7 PHE HB3 H . . . . . . . 3.36 . . . . . A . 7 PHE H . . A . 7 PHE HB3 . . . 6 PHE HN . . . . . 6 PHE QB . . c34017_5lfh 1 81 2 OR . 1 1 7 7 PHE HB2 H . . . 1 1 7 7 PHE H H . . . . . . . 3.36 . . . . . A . 7 PHE HB2 . . A . 7 PHE H . . . 6 PHE QB . . . . . 6 PHE HN . . c34017_5lfh 1 82 1 . . 1 1 7 7 PHE QD H . . . 1 1 7 7 PHE H H . . . . . . . 7.19 . . . . . A . 7 PHE QD . . A . 7 PHE H . . . 6 PHE QD . . . . . 6 PHE HN . . c34017_5lfh 1 83 1 . . 1 1 7 7 PHE QE H . . . 1 1 7 7 PHE H H . . . . . . . 7.62 . . . . . A . 7 PHE QE . . A . 7 PHE H . . . 6 PHE QE . . . . . 6 PHE HN . . c34017_5lfh 1 84 1 . . 1 1 7 7 PHE H H . . . 1 1 8 8 CYS H H . . . . . . . 3.33 . . . . . A . 7 PHE H . . A . 8 CYS H . . . 6 PHE HN . . . . . 7 CYSS HN . . c34017_5lfh 1 85 1 . . 1 1 7 7 PHE QD H . . . 1 1 7 7 PHE HA H . . . . . . . 5.79 . . . . . A . 7 PHE QD . . A . 7 PHE HA . . . 6 PHE QD . . . . . 6 PHE HA . . c34017_5lfh 1 86 1 . . 1 1 8 8 CYS H H . . . 1 1 7 7 PHE HA H . . . . . . . 2.96 . . . . . A . 8 CYS H . . A . 7 PHE HA . . . 7 CYSS HN . . . . . 6 PHE HA . . c34017_5lfh 1 87 1 OR . 1 1 8 8 CYS H H . . . 1 1 7 7 PHE HB3 H . . . . . . . 4.00 . . . . . A . 8 CYS H . . A . 7 PHE HB3 . . . 7 CYSS HN . . . . . 6 PHE QB . . c34017_5lfh 1 87 2 OR . 1 1 7 7 PHE HB2 H . . . 1 1 8 8 CYS H H . . . . . . . 4.00 . . . . . A . 7 PHE HB2 . . A . 8 CYS H . . . 6 PHE QB . . . . . 7 CYSS HN . . c34017_5lfh 1 88 1 . . 1 1 7 7 PHE QD H . . . 1 1 8 8 CYS H H . . . . . . . 7.62 . . . . . A . 7 PHE QD . . A . 8 CYS H . . . 6 PHE QD . . . . . 7 CYSS HN . . c34017_5lfh 1 89 1 . . 1 1 7 7 PHE QE H . . . 1 1 8 8 CYS H H . . . . . . . 7.62 . . . . . A . 7 PHE QE . . A . 8 CYS H . . . 6 PHE QE . . . . . 7 CYSS HN . . c34017_5lfh 1 90 1 . . 1 1 8 8 CYS HB2 H . . . 1 1 8 8 CYS H H . . . . . . . 3.33 . . . . . A . 8 CYS HB2 . . A . 8 CYS H . . . 7 CYSS HB2 . . . . . 7 CYSS HN . . c34017_5lfh 1 91 1 . . 1 1 8 8 CYS H H . . . 1 1 8 8 CYS HB3 H . . . . . . . 3.33 . . . . . A . 8 CYS H . . A . 8 CYS HB3 . . . 7 CYSS HN . . . . . 7 CYSS HB3 . . c34017_5lfh 1 92 1 OR . 1 1 8 8 CYS H H . . . 1 1 8 8 CYS HB3 H . . . . . . . 2.87 . . . . . A . 8 CYS H . . A . 8 CYS HB3 . . . 7 CYSS HN . . . . . 7 CYSS QB . . c34017_5lfh 1 92 2 OR . 1 1 8 8 CYS HB2 H . . . 1 1 8 8 CYS H H . . . . . . . 2.87 . . . . . A . 8 CYS HB2 . . A . 8 CYS H . . . 7 CYSS QB . . . . . 7 CYSS HN . . c34017_5lfh 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: P29_upl.txt' 1 1 1 32 c34017_5lfh 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) ' .0.QH' (nmrStar names) not linked" c34017_5lfh 1 2 2 2 1 "Not handling restraint 2, item 1, resonance(s) ' .0.QH' (nmrStar names) not linked" c34017_5lfh 1 3 2 2 1 "Not handling restraint 2, item 1, resonance(s) ' .0.QH' (nmrStar names) not linked" c34017_5lfh 1 4 2 3 1 "Not handling restraint 3, item 1, resonance(s) ' .0.QH' (nmrStar names) not linked" c34017_5lfh 1 5 2 4 1 "Not handling restraint 4, item 1, resonance(s) ' .0.QH' (nmrStar names),' .3.HN' (nmrStar names) not linked" c34017_5lfh 1 6 2 5 1 "Not handling restraint 5, item 1, resonance(s) ' .0.QH' (nmrStar names) not linked" c34017_5lfh 1 7 2 5 1 "Not handling restraint 5, item 1, resonance(s) ' .0.QH' (nmrStar names) not linked" c34017_5lfh 1 8 2 6 1 "Not handling restraint 6, item 1, resonance(s) ' .0.QH' (nmrStar names) not linked" c34017_5lfh 1 9 2 7 1 "Not handling restraint 7, item 1, resonance(s) ' .0.QH' (nmrStar names) not linked" c34017_5lfh 1 10 2 7 1 "Not handling restraint 7, item 1, resonance(s) ' .0.QH' (nmrStar names) not linked" c34017_5lfh 1 11 2 8 1 "Not handling restraint 8, item 1, resonance(s) ' .0.QH' (nmrStar names) not linked" c34017_5lfh 1 12 2 21 1 "Not handling restraint 21, item 1, resonance(s) ' .3.HN' (nmrStar names) not linked" c34017_5lfh 1 13 2 26 1 "Not handling restraint 26, item 1, resonance(s) ' .3.HN' (nmrStar names) not linked" c34017_5lfh 1 14 2 31 1 "Not handling restraint 31, item 1, resonance(s) ' .3.HN' (nmrStar names) not linked" c34017_5lfh 1 15 2 31 1 "Not handling restraint 31, item 1, resonance(s) ' .3.HN' (nmrStar names) not linked" c34017_5lfh 1 16 2 33 1 "Not handling restraint 33, item 1, resonance(s) ' .3.HN' (nmrStar names) not linked" c34017_5lfh 1 17 2 33 1 "Not handling restraint 33, item 1, resonance(s) ' .3.HN' (nmrStar names) not linked" c34017_5lfh 1 18 2 38 1 "Not handling restraint 38, item 1, resonance(s) ' .3.HN' (nmrStar names) not linked" c34017_5lfh 1 19 2 39 1 "Not handling restraint 39, item 1, resonance(s) ' .3.HN' (nmrStar names) not linked" c34017_5lfh 1 20 2 40 1 "Not handling restraint 40, item 1, resonance(s) ' .3.HN' (nmrStar names) not linked" c34017_5lfh 1 21 2 41 1 "Not handling restraint 41, item 1, resonance(s) ' .3.HA' (nmrStar names) not linked" c34017_5lfh 1 22 2 42 1 "Not handling restraint 42, item 1, resonance(s) ' .3.HB2' (nmrStar names) not linked" c34017_5lfh 1 23 2 43 1 "Not handling restraint 43, item 1, resonance(s) ' .3.HB3' (nmrStar names) not linked" c34017_5lfh 1 24 2 46 1 "Not handling restraint 46, item 1, resonance(s) ' .3.HN' (nmrStar names),' .3.HB2' (nmrStar names) not linked" c34017_5lfh 1 25 2 47 1 "Not handling restraint 47, item 1, resonance(s) ' .3.HN' (nmrStar names),' .3.HB3' (nmrStar names) not linked" c34017_5lfh 1 26 2 48 1 "Not handling restraint 48, item 1, resonance(s) ' .3.HN' (nmrStar names) not linked" c34017_5lfh 1 27 2 49 1 "Not handling restraint 49, item 1, resonance(s) ' .3.HA' (nmrStar names),' .3.HB2' (nmrStar names) not linked" c34017_5lfh 1 28 2 50 1 "Not handling restraint 50, item 1, resonance(s) ' .3.HA' (nmrStar names),' .3.HB3' (nmrStar names) not linked" c34017_5lfh 1 29 2 51 1 "Not handling restraint 51, item 1, resonance(s) ' .3.HA' (nmrStar names) not linked" c34017_5lfh 1 30 2 52 1 "Not handling restraint 52, item 1, resonance(s) ' .3.HA' (nmrStar names) not linked" c34017_5lfh 1 31 2 53 1 "Not handling restraint 53, item 1, resonance(s) ' .3.HA' (nmrStar names) not linked" c34017_5lfh 1 32 2 54 1 "Not handling restraint 54, item 1, resonance(s) ' .3.HA' (nmrStar names) not linked" c34017_5lfh 1 33 2 54 1 "Not handling restraint 54, item 1, resonance(s) ' .3.HA' (nmrStar names) not linked" c34017_5lfh 1 34 2 55 1 "Not handling restraint 55, item 1, resonance(s) ' .3.HB2' (nmrStar names) not linked" c34017_5lfh 1 35 2 56 1 "Not handling restraint 56, item 1, resonance(s) ' .3.HB2' (nmrStar names) not linked" c34017_5lfh 1 36 2 57 1 "Not handling restraint 57, item 1, resonance(s) ' .3.HB3' (nmrStar names) not linked" c34017_5lfh 1 37 2 58 1 "Not handling restraint 58, item 1, resonance(s) ' .3.HB3' (nmrStar names) not linked" c34017_5lfh 1 38 2 59 1 "Not handling restraint 59, item 1, resonance(s) ' .3.QB' (nmrStar names) not linked" c34017_5lfh 1 39 2 59 1 "Not handling restraint 59, item 1, resonance(s) ' .3.QB' (nmrStar names) not linked" c34017_5lfh 1 40 2 60 1 "Not handling restraint 60, item 1, resonance(s) ' .3.QB' (nmrStar names) not linked" c34017_5lfh 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 c34017_5lfh _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 CYTOKINE 01-JUL-16 5LFH *TITLE NMR STRUCTURE OF PEPTIDE 10 TARGETING CXCR4 *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: ACE-ARG-ALA-DCY-ARG-PHE-PHE-CYS; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES; *COMPND 5 OTHER_DETAILS: ACE-ARG-ALA-DCY-ARG-PHE-PHE-CYS *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, CXCL12, CXCR4 ANTAGONISTS, CANCER, MOLECULAR INVASION, DRUG *KEYWDS 2 DESIGN, CHEMOKINE, CYTOKINE *EXPDTA SOLUTION NMR *NUMMDL 10 *AUTHOR S.DI MARO,A.M.TROTTA,D.BRANCACCIO,F.S.DI LEVA,V.LA PIETRA,C.IERANO, *AUTHOR 2 M.NAPOLITANO,L.PORTELLA,C.D'ALTERIO,R.A.SICILIANO,D.SEMENTA, *AUTHOR 3 S.TOMASSI,A.CAROTENUTO,E.NOVELLINO,S.SCALA,L.MARINELLI *REVDAT 1 07-SEP-16 5LFH 0" save_