data_4617 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4617 _Entry.Title ; Structure of hetero complex of non structural protein (NS) of hepatitis C virus (HCV) and synthetic peptidic compound ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-01-17 _Entry.Accession_date 2000-09-07 _Entry.Last_release_date 2000-09-07 _Entry.Original_release_date 2000-09-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 G. Barbato . . . . 4617 2 D. Cicero . O. . . 4617 3 F. Cordier . . . . 4617 4 F. Narjes . . . . 4617 5 B. Gerlach . . . . 4617 6 S. Sambucini . . . . 4617 7 S. Grzesiek . . . . 4617 8 V. Matassa . G. . . 4617 9 R. DeFrancesco . . . . 4617 10 R. Bazzo . . . . 4617 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4617 coupling_constants 1 4617 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 268 4617 'coupling constants' 91 4617 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 2 . . 2019-02-04 2000-01-17 update BMRB 'update entry release, etc.' 4617 1 . . 2001-03-08 2000-01-17 original author 'original release' 4617 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4617 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20183601 _Citation.DOI . _Citation.PubMed_ID 10716920 _Citation.Full_citation . _Citation.Title ; Inhibitor binding induces active site stabilization of the HCV NS3 protein serine protease domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'EMBO J.' _Citation.Journal_name_full . _Citation.Journal_volume 19 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _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 1195 _Citation.Page_last 1206 _Citation.Year 2000 _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 G. Barbato . . . . 4617 1 2 D. Cicero . O. . . 4617 1 3 F. Cordier . . . . 4617 1 4 F. Narjes . . . . 4617 1 5 B. Gerlach . . . . 4617 1 6 S. Sambucini . . . . 4617 1 7 S. Grzesiek . . . . 4617 1 8 V. Matassa . G. . . 4617 1 9 R. DeFrancesco . . . . 4617 1 10 R. Bazzo . . . . 4617 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Hydrolase 4617 1 'hepatitis C virus' 4617 1 'non structural protein' 4617 1 'serine protease' 4617 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_HCV_NS3 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_HCV_NS3 _Assembly.Entry_ID 4617 _Assembly.ID 1 _Assembly.Name 'serine protease' _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 'other bound and free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID complex 4617 1 stop_ 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 'HCV NS3' 1 $HCV_NS3 . . . native . . . . . 4617 1 2 'Zn 2+' 3 $ZN . . . native . . . . . 4617 1 3 'modified tripeptide inhibitor' 2 $inhibitor . . . native . . . . . 4617 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 'metal coordination' single . 1 . 1 CYS 97 97 SG . 2 . 3 ZN 1 1 ZN . . . . . . . . . . . . 4617 1 2 'metal coordination' single . 1 . 1 CYS 99 99 SG . 2 . 3 ZN 1 1 ZN . . . . . . . . . . . . 4617 1 3 'metal coordination' single . 1 . 1 CYS 145 145 SG . 2 . 3 ZN 1 1 ZN . . . . . . . . . . . . 4617 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'HCV NS3' abbreviation 4617 1 'serine protease' system 4617 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HCV_NS3 _Entity.Sf_category entity _Entity.Sf_framecode HCV_NS3 _Entity.Entry_ID 4617 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'serine protease' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; APITAYSQQTRGLLGCIITS LTGRDKNQVEGEVQVVSTAT QSFLATCVNGVCWTVYHGAG SKTLAGPKGPITQMYTNVDQ DLVGWQAPPGARSLTPCTCG SSDLYLVTRHADVIPVRRRG DSRGSLLSPRPVSYLKGSSG GPLLCPSGHAVGIFRAAVCT RGVAKAVDFVPVESMETTMR ASKKKK ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 186 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'other bound and free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1A1Q . 'Hepatitis C Virus Ns3 Proteinase' . . . . . 97.31 189 99.45 100.00 8.37e-101 . . . . 4617 1 2 no PDB 1BT7 . 'The Solution Nmr Structure Of The N-Terminal Protease Domain Of The Hepatitis C Virus (Hcv) Ns3-Protein, From Bk Strain' . . . . . 100.00 186 100.00 100.00 4.15e-104 . . . . 4617 1 3 no PDB 1CU1 . 'Crystal Structure Of An Enzyme Complex From Hepatitis C Virus' . . . . . 96.24 645 99.44 100.00 8.30e-100 . . . . 4617 1 4 no PDB 1DXW . 'Structure Of Hetero Complex Of Non Structural Protein (Ns) Of Hepatitis C Virus (Hcv) And Synthetic Peptidic Compound' . . . . . 100.00 186 100.00 100.00 4.15e-104 . . . . 4617 1 5 no PDB 1JXP . 'Bk Strain Hepatitis C Virus (Hcv) Ns3-Ns4a' . . . . . 100.00 186 100.00 100.00 4.15e-104 . . . . 4617 1 6 no PDB 1NS3 . 'Structure Of Hcv Protease (Bk Strain)' . . . . . 98.92 186 98.91 98.91 7.83e-102 . . . . 4617 1 7 no DBJ BAA09073 . 'polyprotein [Hepatitis C virus]' . . . . . 97.31 3010 99.45 100.00 5.47e-101 . . . . 4617 1 8 no DBJ BAA09075 . 'polyprotein [Hepatitis C virus]' . . . . . 97.31 3010 99.45 100.00 5.47e-101 . . . . 4617 1 9 no DBJ BAA28501 . 'polyprotein [Hepatitis C virus]' . . . . . 97.31 361 98.34 100.00 6.74e-101 . . . . 4617 1 10 no DBJ BAA28506 . 'polyprotein [Hepatitis C virus]' . . . . . 97.31 234 98.34 100.00 6.10e-101 . . . . 4617 1 11 no DBJ BAA28507 . 'polyprotein [Hepatitis C virus]' . . . . . 97.31 234 98.34 100.00 6.46e-101 . . . . 4617 1 12 no EMBL CAA03854 . 'polyprotein [Hepatitis C virus]' . . . . . 97.31 3010 98.34 99.45 8.03e-100 . . . . 4617 1 13 no EMBL CAB46677 . 'polyprotein [Hepatitis C virus subtype 1b]' . . . . . 97.31 3010 98.90 100.00 1.27e-100 . . . . 4617 1 14 no EMBL CAB46911 . 'non-structural polyprotein [Hepatitis C virus]' . . . . . 97.31 2201 98.90 100.00 5.16e-101 . . . . 4617 1 15 no EMBL CAB46913 . 'non-structural polyprotein [Hepatitis C virus]' . . . . . 97.31 1985 98.90 100.00 4.59e-101 . . . . 4617 1 16 no EMBL CAB46915 . 'non-structural polyprotein [Hepatitis C virus]' . . . . . 97.31 2201 98.90 100.00 5.16e-101 . . . . 4617 1 17 no GenBank AAA86907 . 'polyprotein [Hepatitis C virus subtype 1b]' . . . . . 97.31 3010 98.34 100.00 3.03e-100 . . . . 4617 1 18 no GenBank AAD50312 . 'polyprotein precursor [Hepatitis C virus subtype 1b]' . . . . . 97.31 3010 98.34 100.00 1.36e-100 . . . . 4617 1 19 no GenBank AAD56182 . 'polyprotein [Hepatitis C virus subtype 1b]' . . . . . 97.31 3010 98.34 98.90 9.57e-100 . . . . 4617 1 20 no GenBank AAD56196 . 'polyprotein [Hepatitis C virus subtype 1b]' . . . . . 97.31 3010 98.34 99.45 5.75e-100 . . . . 4617 1 21 no GenBank AAF61205 . 'polyprotein [Hepatitis C virus subtype 1b]' . . . . . 97.31 3008 98.90 100.00 1.46e-100 . . . . 4617 1 22 no SWISS-PROT Q9WMX2 . 'Genome polyprotein [(Capsid protein C) (p21); p19; (gp32) (gp35); (NS1) (gp68) (gp70); p7; (p23); (NS3P) (p70); (NS4A) (p8)]' . . . . . 97.31 3010 98.90 100.00 1.27e-100 . . . . 4617 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '6 residues inserted at the C terminal (ALA SER LYS LYS LYS LYS)' variant 4617 1 'serine protease' common 4617 1 stop_ 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 . ALA . 4617 1 2 . PRO . 4617 1 3 . ILE . 4617 1 4 . THR . 4617 1 5 . ALA . 4617 1 6 . TYR . 4617 1 7 . SER . 4617 1 8 . GLN . 4617 1 9 . GLN . 4617 1 10 . THR . 4617 1 11 . ARG . 4617 1 12 . GLY . 4617 1 13 . LEU . 4617 1 14 . LEU . 4617 1 15 . GLY . 4617 1 16 . CYS . 4617 1 17 . ILE . 4617 1 18 . ILE . 4617 1 19 . THR . 4617 1 20 . SER . 4617 1 21 . LEU . 4617 1 22 . THR . 4617 1 23 . GLY . 4617 1 24 . ARG . 4617 1 25 . ASP . 4617 1 26 . LYS . 4617 1 27 . ASN . 4617 1 28 . GLN . 4617 1 29 . VAL . 4617 1 30 . GLU . 4617 1 31 . GLY . 4617 1 32 . GLU . 4617 1 33 . VAL . 4617 1 34 . GLN . 4617 1 35 . VAL . 4617 1 36 . VAL . 4617 1 37 . SER . 4617 1 38 . THR . 4617 1 39 . ALA . 4617 1 40 . THR . 4617 1 41 . GLN . 4617 1 42 . SER . 4617 1 43 . PHE . 4617 1 44 . LEU . 4617 1 45 . ALA . 4617 1 46 . THR . 4617 1 47 . CYS . 4617 1 48 . VAL . 4617 1 49 . ASN . 4617 1 50 . GLY . 4617 1 51 . VAL . 4617 1 52 . CYS . 4617 1 53 . TRP . 4617 1 54 . THR . 4617 1 55 . VAL . 4617 1 56 . TYR . 4617 1 57 . HIS . 4617 1 58 . GLY . 4617 1 59 . ALA . 4617 1 60 . GLY . 4617 1 61 . SER . 4617 1 62 . LYS . 4617 1 63 . THR . 4617 1 64 . LEU . 4617 1 65 . ALA . 4617 1 66 . GLY . 4617 1 67 . PRO . 4617 1 68 . LYS . 4617 1 69 . GLY . 4617 1 70 . PRO . 4617 1 71 . ILE . 4617 1 72 . THR . 4617 1 73 . GLN . 4617 1 74 . MET . 4617 1 75 . TYR . 4617 1 76 . THR . 4617 1 77 . ASN . 4617 1 78 . VAL . 4617 1 79 . ASP . 4617 1 80 . GLN . 4617 1 81 . ASP . 4617 1 82 . LEU . 4617 1 83 . VAL . 4617 1 84 . GLY . 4617 1 85 . TRP . 4617 1 86 . GLN . 4617 1 87 . ALA . 4617 1 88 . PRO . 4617 1 89 . PRO . 4617 1 90 . GLY . 4617 1 91 . ALA . 4617 1 92 . ARG . 4617 1 93 . SER . 4617 1 94 . LEU . 4617 1 95 . THR . 4617 1 96 . PRO . 4617 1 97 . CYS . 4617 1 98 . THR . 4617 1 99 . CYS . 4617 1 100 . GLY . 4617 1 101 . SER . 4617 1 102 . SER . 4617 1 103 . ASP . 4617 1 104 . LEU . 4617 1 105 . TYR . 4617 1 106 . LEU . 4617 1 107 . VAL . 4617 1 108 . THR . 4617 1 109 . ARG . 4617 1 110 . HIS . 4617 1 111 . ALA . 4617 1 112 . ASP . 4617 1 113 . VAL . 4617 1 114 . ILE . 4617 1 115 . PRO . 4617 1 116 . VAL . 4617 1 117 . ARG . 4617 1 118 . ARG . 4617 1 119 . ARG . 4617 1 120 . GLY . 4617 1 121 . ASP . 4617 1 122 . SER . 4617 1 123 . ARG . 4617 1 124 . GLY . 4617 1 125 . SER . 4617 1 126 . LEU . 4617 1 127 . LEU . 4617 1 128 . SER . 4617 1 129 . PRO . 4617 1 130 . ARG . 4617 1 131 . PRO . 4617 1 132 . VAL . 4617 1 133 . SER . 4617 1 134 . TYR . 4617 1 135 . LEU . 4617 1 136 . LYS . 4617 1 137 . GLY . 4617 1 138 . SER . 4617 1 139 . SER . 4617 1 140 . GLY . 4617 1 141 . GLY . 4617 1 142 . PRO . 4617 1 143 . LEU . 4617 1 144 . LEU . 4617 1 145 . CYS . 4617 1 146 . PRO . 4617 1 147 . SER . 4617 1 148 . GLY . 4617 1 149 . HIS . 4617 1 150 . ALA . 4617 1 151 . VAL . 4617 1 152 . GLY . 4617 1 153 . ILE . 4617 1 154 . PHE . 4617 1 155 . ARG . 4617 1 156 . ALA . 4617 1 157 . ALA . 4617 1 158 . VAL . 4617 1 159 . CYS . 4617 1 160 . THR . 4617 1 161 . ARG . 4617 1 162 . GLY . 4617 1 163 . VAL . 4617 1 164 . ALA . 4617 1 165 . LYS . 4617 1 166 . ALA . 4617 1 167 . VAL . 4617 1 168 . ASP . 4617 1 169 . PHE . 4617 1 170 . VAL . 4617 1 171 . PRO . 4617 1 172 . VAL . 4617 1 173 . GLU . 4617 1 174 . SER . 4617 1 175 . MET . 4617 1 176 . GLU . 4617 1 177 . THR . 4617 1 178 . THR . 4617 1 179 . MET . 4617 1 180 . ARG . 4617 1 181 . ALA . 4617 1 182 . SER . 4617 1 183 . LYS . 4617 1 184 . LYS . 4617 1 185 . LYS . 4617 1 186 . LYS . 4617 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 . ALA 1 1 4617 1 . PRO 2 2 4617 1 . ILE 3 3 4617 1 . THR 4 4 4617 1 . ALA 5 5 4617 1 . TYR 6 6 4617 1 . SER 7 7 4617 1 . GLN 8 8 4617 1 . GLN 9 9 4617 1 . THR 10 10 4617 1 . ARG 11 11 4617 1 . GLY 12 12 4617 1 . LEU 13 13 4617 1 . LEU 14 14 4617 1 . GLY 15 15 4617 1 . CYS 16 16 4617 1 . ILE 17 17 4617 1 . ILE 18 18 4617 1 . THR 19 19 4617 1 . SER 20 20 4617 1 . LEU 21 21 4617 1 . THR 22 22 4617 1 . GLY 23 23 4617 1 . ARG 24 24 4617 1 . ASP 25 25 4617 1 . LYS 26 26 4617 1 . ASN 27 27 4617 1 . GLN 28 28 4617 1 . VAL 29 29 4617 1 . GLU 30 30 4617 1 . GLY 31 31 4617 1 . GLU 32 32 4617 1 . VAL 33 33 4617 1 . GLN 34 34 4617 1 . VAL 35 35 4617 1 . VAL 36 36 4617 1 . SER 37 37 4617 1 . THR 38 38 4617 1 . ALA 39 39 4617 1 . THR 40 40 4617 1 . GLN 41 41 4617 1 . SER 42 42 4617 1 . PHE 43 43 4617 1 . LEU 44 44 4617 1 . ALA 45 45 4617 1 . THR 46 46 4617 1 . CYS 47 47 4617 1 . VAL 48 48 4617 1 . ASN 49 49 4617 1 . GLY 50 50 4617 1 . VAL 51 51 4617 1 . CYS 52 52 4617 1 . TRP 53 53 4617 1 . THR 54 54 4617 1 . VAL 55 55 4617 1 . TYR 56 56 4617 1 . HIS 57 57 4617 1 . GLY 58 58 4617 1 . ALA 59 59 4617 1 . GLY 60 60 4617 1 . SER 61 61 4617 1 . LYS 62 62 4617 1 . THR 63 63 4617 1 . LEU 64 64 4617 1 . ALA 65 65 4617 1 . GLY 66 66 4617 1 . PRO 67 67 4617 1 . LYS 68 68 4617 1 . GLY 69 69 4617 1 . PRO 70 70 4617 1 . ILE 71 71 4617 1 . THR 72 72 4617 1 . GLN 73 73 4617 1 . MET 74 74 4617 1 . TYR 75 75 4617 1 . THR 76 76 4617 1 . ASN 77 77 4617 1 . VAL 78 78 4617 1 . ASP 79 79 4617 1 . GLN 80 80 4617 1 . ASP 81 81 4617 1 . LEU 82 82 4617 1 . VAL 83 83 4617 1 . GLY 84 84 4617 1 . TRP 85 85 4617 1 . GLN 86 86 4617 1 . ALA 87 87 4617 1 . PRO 88 88 4617 1 . PRO 89 89 4617 1 . GLY 90 90 4617 1 . ALA 91 91 4617 1 . ARG 92 92 4617 1 . SER 93 93 4617 1 . LEU 94 94 4617 1 . THR 95 95 4617 1 . PRO 96 96 4617 1 . CYS 97 97 4617 1 . THR 98 98 4617 1 . CYS 99 99 4617 1 . GLY 100 100 4617 1 . SER 101 101 4617 1 . SER 102 102 4617 1 . ASP 103 103 4617 1 . LEU 104 104 4617 1 . TYR 105 105 4617 1 . LEU 106 106 4617 1 . VAL 107 107 4617 1 . THR 108 108 4617 1 . ARG 109 109 4617 1 . HIS 110 110 4617 1 . ALA 111 111 4617 1 . ASP 112 112 4617 1 . VAL 113 113 4617 1 . ILE 114 114 4617 1 . PRO 115 115 4617 1 . VAL 116 116 4617 1 . ARG 117 117 4617 1 . ARG 118 118 4617 1 . ARG 119 119 4617 1 . GLY 120 120 4617 1 . ASP 121 121 4617 1 . SER 122 122 4617 1 . ARG 123 123 4617 1 . GLY 124 124 4617 1 . SER 125 125 4617 1 . LEU 126 126 4617 1 . LEU 127 127 4617 1 . SER 128 128 4617 1 . PRO 129 129 4617 1 . ARG 130 130 4617 1 . PRO 131 131 4617 1 . VAL 132 132 4617 1 . SER 133 133 4617 1 . TYR 134 134 4617 1 . LEU 135 135 4617 1 . LYS 136 136 4617 1 . GLY 137 137 4617 1 . SER 138 138 4617 1 . SER 139 139 4617 1 . GLY 140 140 4617 1 . GLY 141 141 4617 1 . PRO 142 142 4617 1 . LEU 143 143 4617 1 . LEU 144 144 4617 1 . CYS 145 145 4617 1 . PRO 146 146 4617 1 . SER 147 147 4617 1 . GLY 148 148 4617 1 . HIS 149 149 4617 1 . ALA 150 150 4617 1 . VAL 151 151 4617 1 . GLY 152 152 4617 1 . ILE 153 153 4617 1 . PHE 154 154 4617 1 . ARG 155 155 4617 1 . ALA 156 156 4617 1 . ALA 157 157 4617 1 . VAL 158 158 4617 1 . CYS 159 159 4617 1 . THR 160 160 4617 1 . ARG 161 161 4617 1 . GLY 162 162 4617 1 . VAL 163 163 4617 1 . ALA 164 164 4617 1 . LYS 165 165 4617 1 . ALA 166 166 4617 1 . VAL 167 167 4617 1 . ASP 168 168 4617 1 . PHE 169 169 4617 1 . VAL 170 170 4617 1 . PRO 171 171 4617 1 . VAL 172 172 4617 1 . GLU 173 173 4617 1 . SER 174 174 4617 1 . MET 175 175 4617 1 . GLU 176 176 4617 1 . THR 177 177 4617 1 . THR 178 178 4617 1 . MET 179 179 4617 1 . ARG 180 180 4617 1 . ALA 181 181 4617 1 . SER 182 182 4617 1 . LYS 183 183 4617 1 . LYS 184 184 4617 1 . LYS 185 185 4617 1 . LYS 186 186 4617 1 stop_ save_ save_inhibitor _Entity.Sf_category entity _Entity.Sf_framecode inhibitor _Entity.Entry_ID 4617 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'modified tripeptide inhibitor' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ELX ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 3 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; THE INHIBITOR FORMS A COVALENT COMPLEX WITH THE PROTEASE BY FORMATION OF AN ALPHA-DIOL ON RESIDUE ABK (new ID: FKI): CH2-CF2(H) CH2-CF2(H) / / GLU-LEU-NH-CH + PROTEASE-SER-OG --> GLU-LEU-NH-CH OG--SER-P \ \ / C==O C / / \ C==O C OH / / \\ HO HO O ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'modified tripeptide inhibitor' common 4617 2 stop_ 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 1 188 GLU . 4617 2 2 189 LEU . 4617 2 3 190 FKI . 4617 2 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 . GLU 1 1 4617 2 . LEU 2 2 4617 2 . FKI 3 3 4617 2 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 4617 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 4617 3 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 4617 _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 $HCV_NS3 . 11105 virus . 'Hepatitis C virus' HCV . . Viruses . Hepacivirus 'Hepatitis C virus' . . . . . . . . . . . . 'isolated BK' 4617 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 4617 _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 $HCV_NS3 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21 . . plasmid . . . . . . 4617 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FKI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FKI _Chem_comp.Entry_ID 4617 _Chem_comp.ID FKI _Chem_comp.Provenance PDB _Chem_comp.Name '5,5-DI-FLUORO-2-KETO-3-AMINOPENTANOIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FKI _Chem_comp.PDB_code FKI _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 ABK _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FKI _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H7F2NO3/c6-3(7)1-2(8)4(9)5(10)11/h2-3H,1,8H2,(H,10,11)/t2-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 'C5 H7 F2 N O3' _Chem_comp.Formula_weight 167.111 _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 1DY8 _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 C(C(C(=O)C(=O)O)N)C(F)F SMILES 'OpenEye OEToolkits' 1.5.0 4617 FKI C([C@@H](C(=O)C(=O)O)N)C(F)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4617 FKI InChI=1S/C5H7F2NO3/c6-3(7)1-2(8)4(9)5(10)11/h2-3H,1,8H2,(H,10,11)/t2-/m0/s1 InChI InChI 1.03 4617 FKI N[C@@H](CC(F)F)C(=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 4617 FKI N[CH](CC(F)F)C(=O)C(O)=O SMILES CACTVS 3.341 4617 FKI O=C(C(=O)O)C(N)CC(F)F SMILES ACDLabs 10.04 4617 FKI SIDURDZMYAFRSX-REOHCLBHSA-N InChIKey InChI 1.03 4617 FKI 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 '(3S)-3-amino-5,5-difluoro-2-oxo-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4617 FKI '(3S)-3-amino-5,5-difluoro-2-oxopentanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 4617 FKI 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 . . . . 63.008 . -12.751 . 7.072 . 1.822 0.993 -0.425 1 . 4617 FKI CA CA CA CA . C . . S 0 . . . 1 no no . . . . 64.345 . -13.146 . 7.526 . 0.500 0.490 -0.027 2 . 4617 FKI C C C C . C . . N 0 . . . 1 no no . . . . 65.357 . -13.102 . 6.311 . 0.568 -0.040 1.380 3 . 4617 FKI O O O O . O . . N 0 . . . 1 no no . . . . 65.202 . -11.838 . 5.648 . 1.598 -0.510 1.800 4 . 4617 FKI CB CB CB CB . C . . N 0 . . . 1 no no . . . . 64.443 . -14.666 . 7.876 . 0.075 -0.631 -0.976 5 . 4617 FKI CG CG CG CG . C . . N 0 . . . 1 no no . . . . 64.085 . -15.077 . 9.308 . 0.006 -0.091 -2.406 6 . 4617 FKI F1 F1 F1 F1 . F . . N 0 . . . 1 no no . . . . 62.792 . -15.321 . 9.469 . -0.382 -1.118 -3.274 7 . 4617 FKI F2 F2 F2 F2 . F . . N 0 . . . 1 no no . . . . 64.302 . -14.100 . 10.207 . -0.926 0.949 -2.467 8 . 4617 FKI CD CD CD CD . C . . N 0 . . . 1 no no . . . . 66.770 . -13.181 . 7.000 . -0.636 0.014 2.256 9 . 4617 FKI OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 67.114 . -12.410 . 7.885 . -0.576 -0.460 3.514 10 . 4617 FKI OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 no no . . . . 67.540 . -14.048 . 6.608 . -1.671 0.486 1.835 11 . 4617 FKI H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . 62.355 . -12.779 . 7.855 . 1.756 1.241 -1.401 12 . 4617 FKI H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . 62.687 . -13.315 . 6.285 . 2.459 0.213 -0.366 13 . 4617 FKI HA HA HA HA . H . . N 0 . . . 1 no no . . . . 64.555 . -12.466 . 8.384 . -0.226 1.301 -0.075 14 . 4617 FKI HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 63.826 . -15.253 . 7.156 . 0.802 -1.442 -0.928 15 . 4617 FKI HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 65.463 . -15.039 . 7.626 . -0.905 -1.004 -0.681 16 . 4617 FKI HG HG HG HG . H . . N 0 . . . 1 no no . . . . 64.727 . -15.974 . 9.468 . 0.987 0.281 -2.701 17 . 4617 FKI HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 67.966 . -12.457 . 8.300 . -1.358 -0.425 4.083 18 . 4617 FKI 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 . 4617 FKI 2 . SING N H2 no N 2 . 4617 FKI 3 . SING N H1 no N 3 . 4617 FKI 4 . SING CA C no N 4 . 4617 FKI 5 . SING CA CB no N 5 . 4617 FKI 6 . SING CA HA no N 6 . 4617 FKI 7 . DOUB C O no N 7 . 4617 FKI 8 . SING C CD no N 8 . 4617 FKI 9 . SING CB CG no N 9 . 4617 FKI 10 . SING CB HB2 no N 10 . 4617 FKI 11 . SING CB HB1 no N 11 . 4617 FKI 12 . SING CG F1 no N 12 . 4617 FKI 13 . SING CG F2 no N 13 . 4617 FKI 14 . SING CG HG no N 14 . 4617 FKI 15 . SING CD OE1 no N 15 . 4617 FKI 16 . DOUB CD OE2 no N 16 . 4617 FKI 17 . SING OE1 HE1 no N 17 . 4617 FKI stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 4617 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _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 RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jul 15 17:54:56 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 4617 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 4617 ZN [Zn++] SMILES CACTVS 3.341 4617 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 4617 ZN [Zn+2] SMILES ACDLabs 10.04 4617 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 4617 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4617 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 4617 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4617 ZN 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 ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4617 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4617 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'serine protease' . . . 1 $HCV_NS3 . . . . . mM . . . . 4617 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4617 _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 pH 6.6 . pH 4617 1 pressure 1 . atm 4617 1 temperature 298 . K 4617 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 4617 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 4617 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4617 _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 spectrometer_1 Bruker DMX . 500 . . . 4617 1 2 spectrometer_2 Bruker DMX . 600 . . . 4617 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 4617 _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 'not reported' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4617 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4617 _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 C 13 . . . . . . ppm 0 . . . . . . . . 4617 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_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4617 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4617 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.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 22 22 THR CA C 13 62.39 . . . . . . . . . . . . 4617 1 2 . 1 1 22 22 THR CB C 13 14.23 . . . . . . . . . . . . 4617 1 3 . 1 1 24 24 ARG CA C 13 56.53 . . . . . . . . . . . . 4617 1 4 . 1 1 24 24 ARG CB C 13 30.86 . . . . . . . . . . . . 4617 1 5 . 1 1 25 25 ASP CA C 13 54.32 . . . . . . . . . . . . 4617 1 6 . 1 1 25 25 ASP CB C 13 41.67 . . . . . . . . . . . . 4617 1 7 . 1 1 26 26 LYS CA C 13 57.30 . . . . . . . . . . . . 4617 1 8 . 1 1 26 26 LYS CB C 13 32.38 . . . . . . . . . . . . 4617 1 9 . 1 1 27 27 ASN CA C 13 53.52 . . . . . . . . . . . . 4617 1 10 . 1 1 27 27 ASN CB C 13 38.77 . . . . . . . . . . . . 4617 1 11 . 1 1 28 28 GLN CA C 13 56.37 . . . . . . . . . . . . 4617 1 12 . 1 1 28 28 GLN CB C 13 29.50 . . . . . . . . . . . . 4617 1 13 . 1 1 29 29 VAL CA C 13 62.18 . . . . . . . . . . . . 4617 1 14 . 1 1 29 29 VAL CB C 13 29.76 . . . . . . . . . . . . 4617 1 15 . 1 1 30 30 GLU CA C 13 56.86 . . . . . . . . . . . . 4617 1 16 . 1 1 30 30 GLU CB C 13 30.08 . . . . . . . . . . . . 4617 1 17 . 1 1 32 32 GLU CA C 13 60.84 . . . . . . . . . . . . 4617 1 18 . 1 1 32 32 GLU CB C 13 33.18 . . . . . . . . . . . . 4617 1 19 . 1 1 33 33 VAL CA C 13 60.26 . . . . . . . . . . . . 4617 1 20 . 1 1 33 33 VAL CB C 13 34.60 . . . . . . . . . . . . 4617 1 21 . 1 1 34 34 GLN CA C 13 53.45 . . . . . . . . . . . . 4617 1 22 . 1 1 34 34 GLN CB C 13 33.56 . . . . . . . . . . . . 4617 1 23 . 1 1 35 35 VAL CA C 13 62.63 . . . . . . . . . . . . 4617 1 24 . 1 1 35 35 VAL CB C 13 32.38 . . . . . . . . . . . . 4617 1 25 . 1 1 36 36 VAL CA C 13 58.53 . . . . . . . . . . . . 4617 1 26 . 1 1 36 36 VAL CB C 13 34.64 . . . . . . . . . . . . 4617 1 27 . 1 1 37 37 SER CA C 13 57.63 . . . . . . . . . . . . 4617 1 28 . 1 1 37 37 SER CB C 13 66.92 . . . . . . . . . . . . 4617 1 29 . 1 1 38 38 THR CA C 13 59.83 . . . . . . . . . . . . 4617 1 30 . 1 1 38 38 THR CB C 13 71.34 . . . . . . . . . . . . 4617 1 31 . 1 1 39 39 ALA CA C 13 54.70 . . . . . . . . . . . . 4617 1 32 . 1 1 39 39 ALA CB C 13 19.11 . . . . . . . . . . . . 4617 1 33 . 1 1 40 40 THR CA C 13 61.58 . . . . . . . . . . . . 4617 1 34 . 1 1 40 40 THR CB C 13 70.40 . . . . . . . . . . . . 4617 1 35 . 1 1 41 41 GLN CA C 13 55.65 . . . . . . . . . . . . 4617 1 36 . 1 1 41 41 GLN CB C 13 33.19 . . . . . . . . . . . . 4617 1 37 . 1 1 42 42 SER CA C 13 57.27 . . . . . . . . . . . . 4617 1 38 . 1 1 42 42 SER CB C 13 65.67 . . . . . . . . . . . . 4617 1 39 . 1 1 43 43 PHE CA C 13 57.31 . . . . . . . . . . . . 4617 1 40 . 1 1 43 43 PHE CB C 13 35.23 . . . . . . . . . . . . 4617 1 41 . 1 1 44 44 LEU CA C 13 54.02 . . . . . . . . . . . . 4617 1 42 . 1 1 44 44 LEU CB C 13 46.08 . . . . . . . . . . . . 4617 1 43 . 1 1 45 45 ALA CA C 13 50.77 . . . . . . . . . . . . 4617 1 44 . 1 1 45 45 ALA CB C 13 23.87 . . . . . . . . . . . . 4617 1 45 . 1 1 46 46 THR CA C 13 62.99 . . . . . . . . . . . . 4617 1 46 . 1 1 46 46 THR CB C 13 32.68 . . . . . . . . . . . . 4617 1 47 . 1 1 47 47 CYS CA C 13 57.53 . . . . . . . . . . . . 4617 1 48 . 1 1 47 47 CYS CB C 13 28.02 . . . . . . . . . . . . 4617 1 49 . 1 1 48 48 VAL CA C 13 60.96 . . . . . . . . . . . . 4617 1 50 . 1 1 48 48 VAL CB C 13 34.54 . . . . . . . . . . . . 4617 1 51 . 1 1 49 49 ASN CA C 13 53.84 . . . . . . . . . . . . 4617 1 52 . 1 1 49 49 ASN CB C 13 38.07 . . . . . . . . . . . . 4617 1 53 . 1 1 51 51 VAL CA C 13 61.48 . . . . . . . . . . . . 4617 1 54 . 1 1 51 51 VAL CB C 13 35.23 . . . . . . . . . . . . 4617 1 55 . 1 1 52 52 CYS CA C 13 58.66 . . . . . . . . . . . . 4617 1 56 . 1 1 52 52 CYS CB C 13 27.80 . . . . . . . . . . . . 4617 1 57 . 1 1 53 53 TRP CA C 13 55.46 . . . . . . . . . . . . 4617 1 58 . 1 1 53 53 TRP CB C 13 34.21 . . . . . . . . . . . . 4617 1 59 . 1 1 54 54 THR CA C 13 60.39 . . . . . . . . . . . . 4617 1 60 . 1 1 54 54 THR CB C 13 14.23 . . . . . . . . . . . . 4617 1 61 . 1 1 55 55 VAL CA C 13 58.42 . . . . . . . . . . . . 4617 1 62 . 1 1 55 55 VAL CB C 13 31.74 . . . . . . . . . . . . 4617 1 63 . 1 1 59 59 ALA CA C 13 52.74 . . . . . . . . . . . . 4617 1 64 . 1 1 59 59 ALA CB C 13 22.90 . . . . . . . . . . . . 4617 1 65 . 1 1 61 61 SER CA C 13 59.38 . . . . . . . . . . . . 4617 1 66 . 1 1 61 61 SER CB C 13 64.86 . . . . . . . . . . . . 4617 1 67 . 1 1 62 62 LYS CA C 13 54.75 . . . . . . . . . . . . 4617 1 68 . 1 1 62 62 LYS CB C 13 35.45 . . . . . . . . . . . . 4617 1 69 . 1 1 63 63 THR CA C 13 63.30 . . . . . . . . . . . . 4617 1 70 . 1 1 63 63 THR CB C 13 69.11 . . . . . . . . . . . . 4617 1 71 . 1 1 64 64 LEU CA C 13 53.43 . . . . . . . . . . . . 4617 1 72 . 1 1 64 64 LEU CB C 13 46.45 . . . . . . . . . . . . 4617 1 73 . 1 1 65 65 ALA CA C 13 51.29 . . . . . . . . . . . . 4617 1 74 . 1 1 65 65 ALA CB C 13 21.80 . . . . . . . . . . . . 4617 1 75 . 1 1 67 67 PRO CA C 13 64.96 . . . . . . . . . . . . 4617 1 76 . 1 1 67 67 PRO CB C 13 32.66 . . . . . . . . . . . . 4617 1 77 . 1 1 68 68 LYS CA C 13 54.86 . . . . . . . . . . . . 4617 1 78 . 1 1 68 68 LYS CB C 13 32.68 . . . . . . . . . . . . 4617 1 79 . 1 1 70 70 PRO CA C 13 63.37 . . . . . . . . . . . . 4617 1 80 . 1 1 70 70 PRO CB C 13 32.57 . . . . . . . . . . . . 4617 1 81 . 1 1 71 71 ILE CA C 13 59.70 . . . . . . . . . . . . 4617 1 82 . 1 1 71 71 ILE CB C 13 40.50 . . . . . . . . . . . . 4617 1 83 . 1 1 72 72 THR CA C 13 61.57 . . . . . . . . . . . . 4617 1 84 . 1 1 72 72 THR CB C 13 69.00 . . . . . . . . . . . . 4617 1 85 . 1 1 73 73 GLN CA C 13 57.51 . . . . . . . . . . . . 4617 1 86 . 1 1 73 73 GLN CB C 13 28.08 . . . . . . . . . . . . 4617 1 87 . 1 1 74 74 MET CA C 13 57.30 . . . . . . . . . . . . 4617 1 88 . 1 1 74 74 MET CB C 13 35.98 . . . . . . . . . . . . 4617 1 89 . 1 1 75 75 TYR CA C 13 55.17 . . . . . . . . . . . . 4617 1 90 . 1 1 75 75 TYR CB C 13 41.62 . . . . . . . . . . . . 4617 1 91 . 1 1 76 76 THR CA C 13 61.52 . . . . . . . . . . . . 4617 1 92 . 1 1 76 76 THR CB C 13 72.52 . . . . . . . . . . . . 4617 1 93 . 1 1 77 77 ASN CA C 13 52.33 . . . . . . . . . . . . 4617 1 94 . 1 1 77 77 ASN CB C 13 39.82 . . . . . . . . . . . . 4617 1 95 . 1 1 78 78 VAL CA C 13 66.37 . . . . . . . . . . . . 4617 1 96 . 1 1 78 78 VAL CB C 13 31.55 . . . . . . . . . . . . 4617 1 97 . 1 1 79 79 ASP CA C 13 57.36 . . . . . . . . . . . . 4617 1 98 . 1 1 79 79 ASP CB C 13 41.09 . . . . . . . . . . . . 4617 1 99 . 1 1 80 80 GLN CA C 13 54.32 . . . . . . . . . . . . 4617 1 100 . 1 1 80 80 GLN CB C 13 29.10 . . . . . . . . . . . . 4617 1 101 . 1 1 81 81 ASP CA C 13 54.73 . . . . . . . . . . . . 4617 1 102 . 1 1 81 81 ASP CB C 13 39.87 . . . . . . . . . . . . 4617 1 103 . 1 1 82 82 LEU CA C 13 54.04 . . . . . . . . . . . . 4617 1 104 . 1 1 82 82 LEU CB C 13 49.22 . . . . . . . . . . . . 4617 1 105 . 1 1 83 83 VAL CA C 13 61.40 . . . . . . . . . . . . 4617 1 106 . 1 1 83 83 VAL CB C 13 36.09 . . . . . . . . . . . . 4617 1 107 . 1 1 85 85 TRP CA C 13 57.03 . . . . . . . . . . . . 4617 1 108 . 1 1 85 85 TRP CB C 13 31.41 . . . . . . . . . . . . 4617 1 109 . 1 1 86 86 GLN CA C 13 57.60 . . . . . . . . . . . . 4617 1 110 . 1 1 86 86 GLN CB C 13 29.32 . . . . . . . . . . . . 4617 1 111 . 1 1 87 87 ALA CA C 13 50.84 . . . . . . . . . . . . 4617 1 112 . 1 1 87 87 ALA CB C 13 18.67 . . . . . . . . . . . . 4617 1 113 . 1 1 89 89 PRO CA C 13 64.04 . . . . . . . . . . . . 4617 1 114 . 1 1 89 89 PRO CB C 13 31.54 . . . . . . . . . . . . 4617 1 115 . 1 1 91 91 ALA CA C 13 52.57 . . . . . . . . . . . . 4617 1 116 . 1 1 91 91 ALA CB C 13 19.91 . . . . . . . . . . . . 4617 1 117 . 1 1 92 92 ARG CA C 13 57.20 . . . . . . . . . . . . 4617 1 118 . 1 1 92 92 ARG CB C 13 31.29 . . . . . . . . . . . . 4617 1 119 . 1 1 93 93 SER CA C 13 57.22 . . . . . . . . . . . . 4617 1 120 . 1 1 93 93 SER CB C 13 66.24 . . . . . . . . . . . . 4617 1 121 . 1 1 94 94 LEU CA C 13 54.13 . . . . . . . . . . . . 4617 1 122 . 1 1 94 94 LEU CB C 13 44.48 . . . . . . . . . . . . 4617 1 123 . 1 1 95 95 THR CA C 13 59.92 . . . . . . . . . . . . 4617 1 124 . 1 1 95 95 THR CB C 13 70.16 . . . . . . . . . . . . 4617 1 125 . 1 1 101 101 SER CA C 13 59.38 . . . . . . . . . . . . 4617 1 126 . 1 1 101 101 SER CB C 13 63.47 . . . . . . . . . . . . 4617 1 127 . 1 1 102 102 SER CA C 13 59.31 . . . . . . . . . . . . 4617 1 128 . 1 1 102 102 SER CB C 13 64.17 . . . . . . . . . . . . 4617 1 129 . 1 1 103 103 ASP CA C 13 54.70 . . . . . . . . . . . . 4617 1 130 . 1 1 103 103 ASP CB C 13 41.49 . . . . . . . . . . . . 4617 1 131 . 1 1 104 104 LEU CA C 13 51.86 . . . . . . . . . . . . 4617 1 132 . 1 1 104 104 LEU CB C 13 46.32 . . . . . . . . . . . . 4617 1 133 . 1 1 105 105 TYR CA C 13 57.37 . . . . . . . . . . . . 4617 1 134 . 1 1 105 105 TYR CB C 13 41.10 . . . . . . . . . . . . 4617 1 135 . 1 1 106 106 LEU CA C 13 54.13 . . . . . . . . . . . . 4617 1 136 . 1 1 106 106 LEU CB C 13 44.48 . . . . . . . . . . . . 4617 1 137 . 1 1 107 107 VAL CA C 13 61.74 . . . . . . . . . . . . 4617 1 138 . 1 1 107 107 VAL CB C 13 32.35 . . . . . . . . . . . . 4617 1 139 . 1 1 108 108 THR CA C 13 59.42 . . . . . . . . . . . . 4617 1 140 . 1 1 108 108 THR CB C 13 72.61 . . . . . . . . . . . . 4617 1 141 . 1 1 109 109 ARG CA C 13 57.34 . . . . . . . . . . . . 4617 1 142 . 1 1 109 109 ARG CB C 13 29.20 . . . . . . . . . . . . 4617 1 143 . 1 1 110 110 HIS CA C 13 54.99 . . . . . . . . . . . . 4617 1 144 . 1 1 110 110 HIS CB C 13 30.36 . . . . . . . . . . . . 4617 1 145 . 1 1 111 111 ALA CA C 13 53.25 . . . . . . . . . . . . 4617 1 146 . 1 1 111 111 ALA CB C 13 55.83 . . . . . . . . . . . . 4617 1 147 . 1 1 112 112 ASP CA C 13 53.40 . . . . . . . . . . . . 4617 1 148 . 1 1 112 112 ASP CB C 13 42.41 . . . . . . . . . . . . 4617 1 149 . 1 1 115 115 PRO CA C 13 63.43 . . . . . . . . . . . . 4617 1 150 . 1 1 115 115 PRO CB C 13 32.76 . . . . . . . . . . . . 4617 1 151 . 1 1 116 116 VAL CA C 13 59.87 . . . . . . . . . . . . 4617 1 152 . 1 1 116 116 VAL CB C 13 36.58 . . . . . . . . . . . . 4617 1 153 . 1 1 117 117 ARG CA C 13 53.11 . . . . . . . . . . . . 4617 1 154 . 1 1 117 117 ARG CB C 13 31.43 . . . . . . . . . . . . 4617 1 155 . 1 1 118 118 ARG CA C 13 59.76 . . . . . . . . . . . . 4617 1 156 . 1 1 118 118 ARG CB C 13 31.58 . . . . . . . . . . . . 4617 1 157 . 1 1 119 119 ARG CA C 13 54.58 . . . . . . . . . . . . 4617 1 158 . 1 1 119 119 ARG CB C 13 31.85 . . . . . . . . . . . . 4617 1 159 . 1 1 121 121 ASP CA C 13 57.10 . . . . . . . . . . . . 4617 1 160 . 1 1 121 121 ASP CB C 13 40.81 . . . . . . . . . . . . 4617 1 161 . 1 1 122 122 SER CA C 13 56.54 . . . . . . . . . . . . 4617 1 162 . 1 1 122 122 SER CB C 13 64.31 . . . . . . . . . . . . 4617 1 163 . 1 1 123 123 ARG CA C 13 53.87 . . . . . . . . . . . . 4617 1 164 . 1 1 123 123 ARG CB C 13 34.82 . . . . . . . . . . . . 4617 1 165 . 1 1 125 125 SER CA C 13 58.28 . . . . . . . . . . . . 4617 1 166 . 1 1 125 125 SER CB C 13 64.51 . . . . . . . . . . . . 4617 1 167 . 1 1 126 126 LEU CA C 13 55.30 . . . . . . . . . . . . 4617 1 168 . 1 1 126 126 LEU CB C 13 41.86 . . . . . . . . . . . . 4617 1 169 . 1 1 127 127 LEU CA C 13 57.23 . . . . . . . . . . . . 4617 1 170 . 1 1 127 127 LEU CB C 13 40.91 . . . . . . . . . . . . 4617 1 171 . 1 1 128 128 SER CA C 13 54.88 . . . . . . . . . . . . 4617 1 172 . 1 1 128 128 SER CB C 13 63.83 . . . . . . . . . . . . 4617 1 173 . 1 1 129 129 PRO CA C 13 63.14 . . . . . . . . . . . . 4617 1 174 . 1 1 129 129 PRO CB C 13 32.54 . . . . . . . . . . . . 4617 1 175 . 1 1 130 130 ARG CA C 13 51.63 . . . . . . . . . . . . 4617 1 176 . 1 1 130 130 ARG CB C 13 33.48 . . . . . . . . . . . . 4617 1 177 . 1 1 131 131 PRO CA C 13 63.24 . . . . . . . . . . . . 4617 1 178 . 1 1 131 131 PRO CB C 13 32.07 . . . . . . . . . . . . 4617 1 179 . 1 1 132 132 VAL CA C 13 66.01 . . . . . . . . . . . . 4617 1 180 . 1 1 132 132 VAL CB C 13 31.78 . . . . . . . . . . . . 4617 1 181 . 1 1 133 133 SER CA C 13 60.98 . . . . . . . . . . . . 4617 1 182 . 1 1 133 133 SER CB C 13 62.31 . . . . . . . . . . . . 4617 1 183 . 1 1 134 134 TYR CA C 13 60.66 . . . . . . . . . . . . 4617 1 184 . 1 1 134 134 TYR CB C 13 39.57 . . . . . . . . . . . . 4617 1 185 . 1 1 135 135 LEU CA C 13 55.39 . . . . . . . . . . . . 4617 1 186 . 1 1 135 135 LEU CB C 13 42.24 . . . . . . . . . . . . 4617 1 187 . 1 1 136 136 LYS CA C 13 57.79 . . . . . . . . . . . . 4617 1 188 . 1 1 136 136 LYS CB C 13 31.95 . . . . . . . . . . . . 4617 1 189 . 1 1 138 138 SER CA C 13 59.82 . . . . . . . . . . . . 4617 1 190 . 1 1 138 138 SER CB C 13 63.77 . . . . . . . . . . . . 4617 1 191 . 1 1 139 139 SER CA C 13 60.51 . . . . . . . . . . . . 4617 1 192 . 1 1 139 139 SER CB C 13 65.87 . . . . . . . . . . . . 4617 1 193 . 1 1 142 142 PRO CA C 13 63.61 . . . . . . . . . . . . 4617 1 194 . 1 1 142 142 PRO CB C 13 31.34 . . . . . . . . . . . . 4617 1 195 . 1 1 143 143 LEU CA C 13 54.68 . . . . . . . . . . . . 4617 1 196 . 1 1 143 143 LEU CB C 13 42.23 . . . . . . . . . . . . 4617 1 197 . 1 1 144 144 LEU CA C 13 52.70 . . . . . . . . . . . . 4617 1 198 . 1 1 144 144 LEU CB C 13 45.82 . . . . . . . . . . . . 4617 1 199 . 1 1 145 145 CYS CA C 13 56.43 . . . . . . . . . . . . 4617 1 200 . 1 1 145 145 CYS CB C 13 29.54 . . . . . . . . . . . . 4617 1 201 . 1 1 146 146 PRO CA C 13 66.81 . . . . . . . . . . . . 4617 1 202 . 1 1 146 146 PRO CB C 13 32.11 . . . . . . . . . . . . 4617 1 203 . 1 1 149 149 HIS CA C 13 53.72 . . . . . . . . . . . . 4617 1 204 . 1 1 149 149 HIS CB C 13 32.39 . . . . . . . . . . . . 4617 1 205 . 1 1 150 150 ALA CA C 13 52.24 . . . . . . . . . . . . 4617 1 206 . 1 1 150 150 ALA CB C 13 19.90 . . . . . . . . . . . . 4617 1 207 . 1 1 151 151 VAL CA C 13 63.27 . . . . . . . . . . . . 4617 1 208 . 1 1 151 151 VAL CB C 13 33.26 . . . . . . . . . . . . 4617 1 209 . 1 1 153 153 ILE CA C 13 58.65 . . . . . . . . . . . . 4617 1 210 . 1 1 153 153 ILE CB C 13 41.71 . . . . . . . . . . . . 4617 1 211 . 1 1 154 154 PHE CA C 13 57.81 . . . . . . . . . . . . 4617 1 212 . 1 1 154 154 PHE CB C 13 39.82 . . . . . . . . . . . . 4617 1 213 . 1 1 155 155 ARG CA C 13 56.78 . . . . . . . . . . . . 4617 1 214 . 1 1 155 155 ARG CB C 13 35.00 . . . . . . . . . . . . 4617 1 215 . 1 1 156 156 ALA CA C 13 50.88 . . . . . . . . . . . . 4617 1 216 . 1 1 156 156 ALA CB C 13 23.70 . . . . . . . . . . . . 4617 1 217 . 1 1 157 157 ALA CA C 13 50.56 . . . . . . . . . . . . 4617 1 218 . 1 1 157 157 ALA CB C 13 21.80 . . . . . . . . . . . . 4617 1 219 . 1 1 158 158 VAL CA C 13 62.70 . . . . . . . . . . . . 4617 1 220 . 1 1 158 158 VAL CB C 13 30.79 . . . . . . . . . . . . 4617 1 221 . 1 1 159 159 CYS CA C 13 57.45 . . . . . . . . . . . . 4617 1 222 . 1 1 159 159 CYS CB C 13 32.19 . . . . . . . . . . . . 4617 1 223 . 1 1 160 160 THR CA C 13 61.89 . . . . . . . . . . . . 4617 1 224 . 1 1 160 160 THR CB C 13 71.04 . . . . . . . . . . . . 4617 1 225 . 1 1 163 163 VAL CA C 13 62.30 . . . . . . . . . . . . 4617 1 226 . 1 1 163 163 VAL CB C 13 33.72 . . . . . . . . . . . . 4617 1 227 . 1 1 164 164 ALA CA C 13 52.04 . . . . . . . . . . . . 4617 1 228 . 1 1 164 164 ALA CB C 13 19.92 . . . . . . . . . . . . 4617 1 229 . 1 1 165 165 LYS CA C 13 55.72 . . . . . . . . . . . . 4617 1 230 . 1 1 165 165 LYS CB C 13 34.18 . . . . . . . . . . . . 4617 1 231 . 1 1 166 166 ALA CA C 13 51.28 . . . . . . . . . . . . 4617 1 232 . 1 1 166 166 ALA CB C 13 21.97 . . . . . . . . . . . . 4617 1 233 . 1 1 167 167 VAL CA C 13 59.38 . . . . . . . . . . . . 4617 1 234 . 1 1 167 167 VAL CB C 13 35.45 . . . . . . . . . . . . 4617 1 235 . 1 1 168 168 ASP CA C 13 52.81 . . . . . . . . . . . . 4617 1 236 . 1 1 168 168 ASP CB C 13 44.39 . . . . . . . . . . . . 4617 1 237 . 1 1 169 169 PHE CA C 13 54.58 . . . . . . . . . . . . 4617 1 238 . 1 1 169 169 PHE CB C 13 43.96 . . . . . . . . . . . . 4617 1 239 . 1 1 170 170 VAL CA C 13 59.75 . . . . . . . . . . . . 4617 1 240 . 1 1 170 170 VAL CB C 13 33.27 . . . . . . . . . . . . 4617 1 241 . 1 1 171 171 PRO CA C 13 62.71 . . . . . . . . . . . . 4617 1 242 . 1 1 171 171 PRO CB C 13 33.23 . . . . . . . . . . . . 4617 1 243 . 1 1 172 172 VAL CA C 13 63.98 . . . . . . . . . . . . 4617 1 244 . 1 1 172 172 VAL CB C 13 31.58 . . . . . . . . . . . . 4617 1 245 . 1 1 173 173 GLU CA C 13 61.19 . . . . . . . . . . . . 4617 1 246 . 1 1 173 173 GLU CB C 13 28.70 . . . . . . . . . . . . 4617 1 247 . 1 1 174 174 SER CA C 13 61.47 . . . . . . . . . . . . 4617 1 248 . 1 1 174 174 SER CB C 13 62.72 . . . . . . . . . . . . 4617 1 249 . 1 1 175 175 MET CA C 13 59.17 . . . . . . . . . . . . 4617 1 250 . 1 1 175 175 MET CB C 13 30.98 . . . . . . . . . . . . 4617 1 251 . 1 1 176 176 GLU CA C 13 59.57 . . . . . . . . . . . . 4617 1 252 . 1 1 176 176 GLU CB C 13 29.24 . . . . . . . . . . . . 4617 1 253 . 1 1 177 177 THR CA C 13 66.21 . . . . . . . . . . . . 4617 1 254 . 1 1 177 177 THR CB C 13 68.55 . . . . . . . . . . . . 4617 1 255 . 1 1 178 178 THR CA C 13 67.49 . . . . . . . . . . . . 4617 1 256 . 1 1 178 178 THR CB C 13 68.58 . . . . . . . . . . . . 4617 1 257 . 1 1 179 179 MET CA C 13 58.49 . . . . . . . . . . . . 4617 1 258 . 1 1 179 179 MET CB C 13 31.98 . . . . . . . . . . . . 4617 1 259 . 1 1 180 180 ARG CA C 13 58.78 . . . . . . . . . . . . 4617 1 260 . 1 1 180 180 ARG CB C 13 30.36 . . . . . . . . . . . . 4617 1 261 . 1 1 181 181 ALA CA C 13 53.52 . . . . . . . . . . . . 4617 1 262 . 1 1 181 181 ALA CB C 13 18.79 . . . . . . . . . . . . 4617 1 263 . 1 1 182 182 SER CA C 13 59.97 . . . . . . . . . . . . 4617 1 264 . 1 1 182 182 SER CB C 13 64.06 . . . . . . . . . . . . 4617 1 265 . 1 1 183 183 LYS CA C 13 56.65 . . . . . . . . . . . . 4617 1 266 . 1 1 183 183 LYS CB C 13 32.94 . . . . . . . . . . . . 4617 1 267 . 1 1 184 184 LYS CA C 13 56.50 . . . . . . . . . . . . 4617 1 268 . 1 1 184 184 LYS CB C 13 33.14 . . . . . . . . . . . . 4617 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants _Coupling_constant_list.Entry_ID 4617 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H . _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4617 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_asym_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_asym_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 25 25 ASP H H 1 . . 1 1 25 25 ASP HA H 1 . 7.0 . . 0.5 . . . . . . . . . . . . . 4617 1 2 3JHNHA . 1 1 27 27 ASN H H 1 . . 1 1 27 27 ASN HA H 1 . 6.8 . . 0.5 . . . . . . . . . . . . . 4617 1 3 3JHNHA . 1 1 29 29 VAL H H 1 . . 1 1 29 29 VAL HA H 1 . 8.0 . . 0.5 . . . . . . . . . . . . . 4617 1 4 3JHNHA . 1 1 30 30 GLU H H 1 . . 1 1 30 30 GLU HA H 1 . 5.7 . . 0.5 . . . . . . . . . . . . . 4617 1 5 3JHNHA . 1 1 34 34 GLN H H 1 . . 1 1 34 34 GLN HA H 1 . 8.2 . . 0.5 . . . . . . . . . . . . . 4617 1 6 3JHNHA . 1 1 35 35 VAL H H 1 . . 1 1 35 35 VAL HA H 1 . 7.5 . . 0.5 . . . . . . . . . . . . . 4617 1 7 3JHNHA . 1 1 36 36 VAL H H 1 . . 1 1 36 36 VAL HA H 1 . 8.4 . . 0.5 . . . . . . . . . . . . . 4617 1 8 3JHNHA . 1 1 37 37 SER H H 1 . . 1 1 37 37 SER HA H 1 . 7.8 . . 0.5 . . . . . . . . . . . . . 4617 1 9 3JHNHA . 1 1 38 38 THR H H 1 . . 1 1 38 38 THR HA H 1 . 12.0 . . 0.5 . . . . . . . . . . . . . 4617 1 10 3JHNHA . 1 1 40 40 THR H H 1 . . 1 1 40 40 THR HA H 1 . 10.0 . . 0.5 . . . . . . . . . . . . . 4617 1 11 3JHNHA . 1 1 41 41 GLN H H 1 . . 1 1 41 41 GLN HA H 1 . 6.8 . . 0.5 . . . . . . . . . . . . . 4617 1 12 3JHNHA . 1 1 42 42 SER H H 1 . . 1 1 42 42 SER HA H 1 . 9.4 . . 0.5 . . . . . . . . . . . . . 4617 1 13 3JHNHA . 1 1 43 43 PHE H H 1 . . 1 1 43 43 PHE HA H 1 . 5.7 . . 0.5 . . . . . . . . . . . . . 4617 1 14 3JHNHA . 1 1 44 44 LEU H H 1 . . 1 1 44 44 LEU HA H 1 . 9.0 . . 0.5 . . . . . . . . . . . . . 4617 1 15 3JHNHA . 1 1 45 45 ALA H H 1 . . 1 1 45 45 ALA HA H 1 . 6.8 . . 0.5 . . . . . . . . . . . . . 4617 1 16 3JHNHA . 1 1 47 47 CYS H H 1 . . 1 1 47 47 CYS HA H 1 . 5.4 . . 0.5 . . . . . . . . . . . . . 4617 1 17 3JHNHA . 1 1 48 48 VAL H H 1 . . 1 1 48 48 VAL HA H 1 . 8.0 . . 0.5 . . . . . . . . . . . . . 4617 1 18 3JHNHA . 1 1 49 49 ASN H H 1 . . 1 1 49 49 ASN HA H 1 . 7.1 . . 0.5 . . . . . . . . . . . . . 4617 1 19 3JHNHA . 1 1 51 51 VAL H H 1 . . 1 1 51 51 VAL HA H 1 . 8.5 . . 0.5 . . . . . . . . . . . . . 4617 1 20 3JHNHA . 1 1 52 52 CYS H H 1 . . 1 1 52 52 CYS HA H 1 . 6.2 . . 0.5 . . . . . . . . . . . . . 4617 1 21 3JHNHA . 1 1 53 53 TRP H H 1 . . 1 1 53 53 TRP HA H 1 . 8.7 . . 0.5 . . . . . . . . . . . . . 4617 1 22 3JHNHA . 1 1 54 54 THR H H 1 . . 1 1 54 54 THR HA H 1 . 10.0 . . 0.5 . . . . . . . . . . . . . 4617 1 23 3JHNHA . 1 1 55 55 VAL H H 1 . . 1 1 55 55 VAL HA H 1 . 9.0 . . 0.5 . . . . . . . . . . . . . 4617 1 24 3JHNHA . 1 1 59 59 ALA H H 1 . . 1 1 59 59 ALA HA H 1 . 6.7 . . 0.5 . . . . . . . . . . . . . 4617 1 25 3JHNHA . 1 1 62 62 LYS H H 1 . . 1 1 62 62 LYS HA H 1 . 5.9 . . 0.5 . . . . . . . . . . . . . 4617 1 26 3JHNHA . 1 1 63 63 THR H H 1 . . 1 1 63 63 THR HA H 1 . 7.5 . . 0.5 . . . . . . . . . . . . . 4617 1 27 3JHNHA . 1 1 64 64 LEU H H 1 . . 1 1 64 64 LEU HA H 1 . 8.6 . . 0.5 . . . . . . . . . . . . . 4617 1 28 3JHNHA . 1 1 65 65 ALA H H 1 . . 1 1 65 65 ALA HA H 1 . 8.3 . . 0.5 . . . . . . . . . . . . . 4617 1 29 3JHNHA . 1 1 68 68 LYS H H 1 . . 1 1 68 68 LYS HA H 1 . 9.1 . . 0.5 . . . . . . . . . . . . . 4617 1 30 3JHNHA . 1 1 71 71 ILE H H 1 . . 1 1 71 71 ILE HA H 1 . 9.0 . . 0.5 . . . . . . . . . . . . . 4617 1 31 3JHNHA . 1 1 72 72 THR H H 1 . . 1 1 72 72 THR HA H 1 . 9.0 . . 0.5 . . . . . . . . . . . . . 4617 1 32 3JHNHA . 1 1 74 74 MET H H 1 . . 1 1 74 74 MET HA H 1 . 10.0 . . 0.5 . . . . . . . . . . . . . 4617 1 33 3JHNHA . 1 1 76 76 THR H H 1 . . 1 1 76 76 THR HA H 1 . 7.3 . . 0.5 . . . . . . . . . . . . . 4617 1 34 3JHNHA . 1 1 77 77 ASN H H 1 . . 1 1 77 77 ASN HA H 1 . 8.2 . . 0.5 . . . . . . . . . . . . . 4617 1 35 3JHNHA . 1 1 79 79 ASP H H 1 . . 1 1 79 79 ASP HA H 1 . 3.7 . . 0.5 . . . . . . . . . . . . . 4617 1 36 3JHNHA . 1 1 80 80 GLN H H 1 . . 1 1 80 80 GLN HA H 1 . 9.7 . . 0.5 . . . . . . . . . . . . . 4617 1 37 3JHNHA . 1 1 81 81 ASP H H 1 . . 1 1 81 81 ASP HA H 1 . 6.7 . . 0.5 . . . . . . . . . . . . . 4617 1 38 3JHNHA . 1 1 82 82 LEU H H 1 . . 1 1 82 82 LEU HA H 1 . 8.5 . . 0.5 . . . . . . . . . . . . . 4617 1 39 3JHNHA . 1 1 83 83 VAL H H 1 . . 1 1 83 83 VAL HA H 1 . 8.3 . . 0.5 . . . . . . . . . . . . . 4617 1 40 3JHNHA . 1 1 85 85 TRP H H 1 . . 1 1 85 85 TRP HA H 1 . 5.8 . . 0.5 . . . . . . . . . . . . . 4617 1 41 3JHNHA . 1 1 87 87 ALA H H 1 . . 1 1 87 87 ALA HA H 1 . 4.8 . . 0.5 . . . . . . . . . . . . . 4617 1 42 3JHNHA . 1 1 92 92 ARG H H 1 . . 1 1 92 92 ARG HA H 1 . 7.1 . . 0.5 . . . . . . . . . . . . . 4617 1 43 3JHNHA . 1 1 93 93 SER H H 1 . . 1 1 93 93 SER HA H 1 . 8.1 . . 0.5 . . . . . . . . . . . . . 4617 1 44 3JHNHA . 1 1 105 105 TYR H H 1 . . 1 1 105 105 TYR HA H 1 . 6.9 . . 0.5 . . . . . . . . . . . . . 4617 1 45 3JHNHA . 1 1 108 108 THR H H 1 . . 1 1 108 108 THR HA H 1 . 7.9 . . 0.5 . . . . . . . . . . . . . 4617 1 46 3JHNHA . 1 1 110 110 HIS H H 1 . . 1 1 110 110 HIS HA H 1 . 10.0 . . 0.5 . . . . . . . . . . . . . 4617 1 47 3JHNHA . 1 1 111 111 ALA H H 1 . . 1 1 111 111 ALA HA H 1 . 10.0 . . 0.5 . . . . . . . . . . . . . 4617 1 48 3JHNHA . 1 1 116 116 VAL H H 1 . . 1 1 116 116 VAL HA H 1 . 10.0 . . 0.5 . . . . . . . . . . . . . 4617 1 49 3JHNHA . 1 1 119 119 ARG H H 1 . . 1 1 119 119 ARG HA H 1 . 9.5 . . 0.5 . . . . . . . . . . . . . 4617 1 50 3JHNHA . 1 1 122 122 SER H H 1 . . 1 1 122 122 SER HA H 1 . 8.9 . . 0.5 . . . . . . . . . . . . . 4617 1 51 3JHNHA . 1 1 123 123 ARG H H 1 . . 1 1 123 123 ARG HA H 1 . 7.8 . . 0.5 . . . . . . . . . . . . . 4617 1 52 3JHNHA . 1 1 125 125 SER H H 1 . . 1 1 125 125 SER HA H 1 . 7.6 . . 0.5 . . . . . . . . . . . . . 4617 1 53 3JHNHA . 1 1 126 126 LEU H H 1 . . 1 1 126 126 LEU HA H 1 . 6.5 . . 0.5 . . . . . . . . . . . . . 4617 1 54 3JHNHA . 1 1 128 128 SER H H 1 . . 1 1 128 128 SER HA H 1 . 9.5 . . 0.5 . . . . . . . . . . . . . 4617 1 55 3JHNHA . 1 1 130 130 ARG H H 1 . . 1 1 130 130 ARG HA H 1 . 7.1 . . 0.5 . . . . . . . . . . . . . 4617 1 56 3JHNHA . 1 1 133 133 SER H H 1 . . 1 1 133 133 SER HA H 1 . 3.2 . . 0.5 . . . . . . . . . . . . . 4617 1 57 3JHNHA . 1 1 134 134 TYR H H 1 . . 1 1 134 134 TYR HA H 1 . 6.0 . . 0.5 . . . . . . . . . . . . . 4617 1 58 3JHNHA . 1 1 135 135 LEU H H 1 . . 1 1 135 135 LEU HA H 1 . 7.6 . . 0.5 . . . . . . . . . . . . . 4617 1 59 3JHNHA . 1 1 136 136 LYS H H 1 . . 1 1 136 136 LYS HA H 1 . 5.7 . . 0.5 . . . . . . . . . . . . . 4617 1 60 3JHNHA . 1 1 137 137 GLY H H 1 . . 1 1 137 137 GLY HA H 1 . 7.1 . . 0.5 . . . . . . . . . . . . . 4617 1 61 3JHNHA . 1 1 138 138 SER H H 1 . . 1 1 138 138 SER HA H 1 . 7.4 . . 0.5 . . . . . . . . . . . . . 4617 1 62 3JHNHA . 1 1 143 143 LEU H H 1 . . 1 1 143 143 LEU HA H 1 . 8.5 . . 0.5 . . . . . . . . . . . . . 4617 1 63 3JHNHA . 1 1 144 144 LEU H H 1 . . 1 1 144 144 LEU HA H 1 . 8.4 . . 0.5 . . . . . . . . . . . . . 4617 1 64 3JHNHA . 1 1 147 147 SER H H 1 . . 1 1 147 147 SER HA H 1 . 9.1 . . 0.5 . . . . . . . . . . . . . 4617 1 65 3JHNHA . 1 1 151 151 VAL H H 1 . . 1 1 151 151 VAL HA H 1 . 10.0 . . 0.5 . . . . . . . . . . . . . 4617 1 66 3JHNHA . 1 1 153 153 ILE H H 1 . . 1 1 153 153 ILE HA H 1 . 9.2 . . 0.5 . . . . . . . . . . . . . 4617 1 67 3JHNHA . 1 1 155 155 ARG H H 1 . . 1 1 155 155 ARG HA H 1 . 6.6 . . 0.5 . . . . . . . . . . . . . 4617 1 68 3JHNHA . 1 1 156 156 ALA H H 1 . . 1 1 156 156 ALA HA H 1 . 5.0 . . 0.5 . . . . . . . . . . . . . 4617 1 69 3JHNHA . 1 1 157 157 ALA H H 1 . . 1 1 157 157 ALA HA H 1 . 7.6 . . 0.5 . . . . . . . . . . . . . 4617 1 70 3JHNHA . 1 1 159 159 CYS H H 1 . . 1 1 159 159 CYS HA H 1 . 10.0 . . 0.5 . . . . . . . . . . . . . 4617 1 71 3JHNHA . 1 1 160 160 THR H H 1 . . 1 1 160 160 THR HA H 1 . 7.9 . . 0.5 . . . . . . . . . . . . . 4617 1 72 3JHNHA . 1 1 163 163 VAL H H 1 . . 1 1 163 163 VAL HA H 1 . 7.8 . . 0.5 . . . . . . . . . . . . . 4617 1 73 3JHNHA . 1 1 164 164 ALA H H 1 . . 1 1 164 164 ALA HA H 1 . 7.4 . . 0.5 . . . . . . . . . . . . . 4617 1 74 3JHNHA . 1 1 165 165 LYS H H 1 . . 1 1 165 165 LYS HA H 1 . 8.4 . . 0.5 . . . . . . . . . . . . . 4617 1 75 3JHNHA . 1 1 166 166 ALA H H 1 . . 1 1 166 166 ALA HA H 1 . 3.8 . . 0.5 . . . . . . . . . . . . . 4617 1 76 3JHNHA . 1 1 167 167 VAL H H 1 . . 1 1 167 167 VAL HA H 1 . 8.0 . . 0.5 . . . . . . . . . . . . . 4617 1 77 3JHNHA . 1 1 168 168 ASP H H 1 . . 1 1 168 168 ASP HA H 1 . 9.5 . . 0.5 . . . . . . . . . . . . . 4617 1 78 3JHNHA . 1 1 169 169 PHE H H 1 . . 1 1 169 169 PHE HA H 1 . 7.0 . . 0.5 . . . . . . . . . . . . . 4617 1 79 3JHNHA . 1 1 170 170 VAL H H 1 . . 1 1 170 170 VAL HA H 1 . 6.7 . . 0.5 . . . . . . . . . . . . . 4617 1 80 3JHNHA . 1 1 174 174 SER H H 1 . . 1 1 174 174 SER HA H 1 . 6.3 . . 0.5 . . . . . . . . . . . . . 4617 1 81 3JHNHA . 1 1 175 175 MET H H 1 . . 1 1 175 175 MET HA H 1 . 5.9 . . 0.5 . . . . . . . . . . . . . 4617 1 82 3JHNHA . 1 1 176 176 GLU H H 1 . . 1 1 176 176 GLU HA H 1 . 4.0 . . 0.5 . . . . . . . . . . . . . 4617 1 83 3JHNHA . 1 1 177 177 THR H H 1 . . 1 1 177 177 THR HA H 1 . 4.2 . . 0.5 . . . . . . . . . . . . . 4617 1 84 3JHNHA . 1 1 178 178 THR H H 1 . . 1 1 178 178 THR HA H 1 . 5.0 . . 0.5 . . . . . . . . . . . . . 4617 1 85 3JHNHA . 1 1 179 179 MET H H 1 . . 1 1 179 179 MET HA H 1 . 5.2 . . 0.5 . . . . . . . . . . . . . 4617 1 86 3JHNHA . 1 1 181 181 ALA H H 1 . . 1 1 181 181 ALA HA H 1 . 5.6 . . 0.5 . . . . . . . . . . . . . 4617 1 87 3JHNHA . 1 1 182 182 SER H H 1 . . 1 1 182 182 SER HA H 1 . 4.8 . . 0.5 . . . . . . . . . . . . . 4617 1 88 3JHNHA . 1 1 183 183 LYS H H 1 . . 1 1 183 183 LYS HA H 1 . 7.7 . . 0.5 . . . . . . . . . . . . . 4617 1 89 3JHNHA . 1 1 184 184 LYS H H 1 . . 1 1 184 184 LYS HA H 1 . 6.8 . . 0.5 . . . . . . . . . . . . . 4617 1 90 3JHNHA . 1 1 185 185 LYS H H 1 . . 1 1 185 185 LYS HA H 1 . 6.9 . . 0.5 . . . . . . . . . . . . . 4617 1 91 3JHNHA . 1 1 186 186 LYS H H 1 . . 1 1 186 186 LYS HA H 1 . 7.7 . . 0.5 . . . . . . . . . . . . . 4617 1 stop_ save_