data_30694 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30694 _Entry.Title ; The HADDOCK structure model of GDP KRas in complex with its allosteric inhibitor E22 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-12-04 _Entry.Accession_date 2019-12-04 _Entry.Last_release_date 2019-12-10 _Entry.Original_release_date 2019-12-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30694 stop_ 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 X. Wang X. . . . 30694 2 A. Gupta A. K. . . 30694 3 P. Prakash P. . . . 30694 4 J. Putkey J. P. . . 30694 5 A. Gorfe A. A. . . 30694 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID HADDOCK . 30694 KRas . 30694 'Signaling Protein-Inhibitor complex' . 30694 'TRANSFERASE-TRANSFERASE inhibitor complex' . 30694 'allosteric inhibitor' . 30694 'drug discovery' . 30694 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30694 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 160 30694 '1H chemical shifts' 160 30694 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 . . 2019-12-10 . original BMRB . 30694 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6V5L . 30694 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30694 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1111/cbdd _Citation.PubMed_ID 30903639 _Citation.Full_citation . _Citation.Title ; Multi target ensemble based virtual screening yields novel allosteric KRAS inhibitors at high success rate ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Biol. Drug Des.' _Citation.Journal_name_full 'Chemical Biology & Drug Design' _Citation.Journal_volume 94 _Citation.Journal_issue 2 _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 1441 _Citation.Page_last 1456 _Citation.Year 2019 _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 A. Gupta A. K. . . 30694 1 2 X. Wang X. . . . 30694 1 3 C. Pagba C. V. . . 30694 1 4 P. Prakash P. . . . 30694 1 5 J. Putkey J. P. . . 30694 1 6 A. Gorfe A. A. . . 30694 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30694 _Assembly.ID 1 _Assembly.Name 'GTPase KRas' _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 . . . . . . 30694 1 2 entity_2 2 $entity_GDP B A no . . . . . . 30694 1 3 entity_3 3 $entity_MG C A no . . . . . . 30694 1 4 entity_4 4 $entity_QPD D A no . . . . . . 30694 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30694 _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 ; MTEYKLVVVGAGGVGKSALT IQLIQNHFVDEYDPTIEDSY RKQVVIDGETCLLDILDTAG QEEYSAMRDQYMRTGEGFLC VFAINNTKSFEDIHHYREQI KRVKDSEDVPMVLVGNKCDL PSRTVDTKQAQDLARSYGIP FIETSAKTRQGVDDAFYTLV REIRKHKEK ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 169 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 19271.760 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 'K-Ras 2' na 30694 1 Ki-Ras na 30694 1 c-K-ras na 30694 1 c-Ki-ras na 30694 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 . MET . 30694 1 2 . THR . 30694 1 3 . GLU . 30694 1 4 . TYR . 30694 1 5 . LYS . 30694 1 6 . LEU . 30694 1 7 . VAL . 30694 1 8 . VAL . 30694 1 9 . VAL . 30694 1 10 . GLY . 30694 1 11 . ALA . 30694 1 12 . GLY . 30694 1 13 . GLY . 30694 1 14 . VAL . 30694 1 15 . GLY . 30694 1 16 . LYS . 30694 1 17 . SER . 30694 1 18 . ALA . 30694 1 19 . LEU . 30694 1 20 . THR . 30694 1 21 . ILE . 30694 1 22 . GLN . 30694 1 23 . LEU . 30694 1 24 . ILE . 30694 1 25 . GLN . 30694 1 26 . ASN . 30694 1 27 . HIS . 30694 1 28 . PHE . 30694 1 29 . VAL . 30694 1 30 . ASP . 30694 1 31 . GLU . 30694 1 32 . TYR . 30694 1 33 . ASP . 30694 1 34 . PRO . 30694 1 35 . THR . 30694 1 36 . ILE . 30694 1 37 . GLU . 30694 1 38 . ASP . 30694 1 39 . SER . 30694 1 40 . TYR . 30694 1 41 . ARG . 30694 1 42 . LYS . 30694 1 43 . GLN . 30694 1 44 . VAL . 30694 1 45 . VAL . 30694 1 46 . ILE . 30694 1 47 . ASP . 30694 1 48 . GLY . 30694 1 49 . GLU . 30694 1 50 . THR . 30694 1 51 . CYS . 30694 1 52 . LEU . 30694 1 53 . LEU . 30694 1 54 . ASP . 30694 1 55 . ILE . 30694 1 56 . LEU . 30694 1 57 . ASP . 30694 1 58 . THR . 30694 1 59 . ALA . 30694 1 60 . GLY . 30694 1 61 . GLN . 30694 1 62 . GLU . 30694 1 63 . GLU . 30694 1 64 . TYR . 30694 1 65 . SER . 30694 1 66 . ALA . 30694 1 67 . MET . 30694 1 68 . ARG . 30694 1 69 . ASP . 30694 1 70 . GLN . 30694 1 71 . TYR . 30694 1 72 . MET . 30694 1 73 . ARG . 30694 1 74 . THR . 30694 1 75 . GLY . 30694 1 76 . GLU . 30694 1 77 . GLY . 30694 1 78 . PHE . 30694 1 79 . LEU . 30694 1 80 . CYS . 30694 1 81 . VAL . 30694 1 82 . PHE . 30694 1 83 . ALA . 30694 1 84 . ILE . 30694 1 85 . ASN . 30694 1 86 . ASN . 30694 1 87 . THR . 30694 1 88 . LYS . 30694 1 89 . SER . 30694 1 90 . PHE . 30694 1 91 . GLU . 30694 1 92 . ASP . 30694 1 93 . ILE . 30694 1 94 . HIS . 30694 1 95 . HIS . 30694 1 96 . TYR . 30694 1 97 . ARG . 30694 1 98 . GLU . 30694 1 99 . GLN . 30694 1 100 . ILE . 30694 1 101 . LYS . 30694 1 102 . ARG . 30694 1 103 . VAL . 30694 1 104 . LYS . 30694 1 105 . ASP . 30694 1 106 . SER . 30694 1 107 . GLU . 30694 1 108 . ASP . 30694 1 109 . VAL . 30694 1 110 . PRO . 30694 1 111 . MET . 30694 1 112 . VAL . 30694 1 113 . LEU . 30694 1 114 . VAL . 30694 1 115 . GLY . 30694 1 116 . ASN . 30694 1 117 . LYS . 30694 1 118 . CYS . 30694 1 119 . ASP . 30694 1 120 . LEU . 30694 1 121 . PRO . 30694 1 122 . SER . 30694 1 123 . ARG . 30694 1 124 . THR . 30694 1 125 . VAL . 30694 1 126 . ASP . 30694 1 127 . THR . 30694 1 128 . LYS . 30694 1 129 . GLN . 30694 1 130 . ALA . 30694 1 131 . GLN . 30694 1 132 . ASP . 30694 1 133 . LEU . 30694 1 134 . ALA . 30694 1 135 . ARG . 30694 1 136 . SER . 30694 1 137 . TYR . 30694 1 138 . GLY . 30694 1 139 . ILE . 30694 1 140 . PRO . 30694 1 141 . PHE . 30694 1 142 . ILE . 30694 1 143 . GLU . 30694 1 144 . THR . 30694 1 145 . SER . 30694 1 146 . ALA . 30694 1 147 . LYS . 30694 1 148 . THR . 30694 1 149 . ARG . 30694 1 150 . GLN . 30694 1 151 . GLY . 30694 1 152 . VAL . 30694 1 153 . ASP . 30694 1 154 . ASP . 30694 1 155 . ALA . 30694 1 156 . PHE . 30694 1 157 . TYR . 30694 1 158 . THR . 30694 1 159 . LEU . 30694 1 160 . VAL . 30694 1 161 . ARG . 30694 1 162 . GLU . 30694 1 163 . ILE . 30694 1 164 . ARG . 30694 1 165 . LYS . 30694 1 166 . HIS . 30694 1 167 . LYS . 30694 1 168 . GLU . 30694 1 169 . LYS . 30694 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 . MET 1 1 30694 1 . THR 2 2 30694 1 . GLU 3 3 30694 1 . TYR 4 4 30694 1 . LYS 5 5 30694 1 . LEU 6 6 30694 1 . VAL 7 7 30694 1 . VAL 8 8 30694 1 . VAL 9 9 30694 1 . GLY 10 10 30694 1 . ALA 11 11 30694 1 . GLY 12 12 30694 1 . GLY 13 13 30694 1 . VAL 14 14 30694 1 . GLY 15 15 30694 1 . LYS 16 16 30694 1 . SER 17 17 30694 1 . ALA 18 18 30694 1 . LEU 19 19 30694 1 . THR 20 20 30694 1 . ILE 21 21 30694 1 . GLN 22 22 30694 1 . LEU 23 23 30694 1 . ILE 24 24 30694 1 . GLN 25 25 30694 1 . ASN 26 26 30694 1 . HIS 27 27 30694 1 . PHE 28 28 30694 1 . VAL 29 29 30694 1 . ASP 30 30 30694 1 . GLU 31 31 30694 1 . TYR 32 32 30694 1 . ASP 33 33 30694 1 . PRO 34 34 30694 1 . THR 35 35 30694 1 . ILE 36 36 30694 1 . GLU 37 37 30694 1 . ASP 38 38 30694 1 . SER 39 39 30694 1 . TYR 40 40 30694 1 . ARG 41 41 30694 1 . LYS 42 42 30694 1 . GLN 43 43 30694 1 . VAL 44 44 30694 1 . VAL 45 45 30694 1 . ILE 46 46 30694 1 . ASP 47 47 30694 1 . GLY 48 48 30694 1 . GLU 49 49 30694 1 . THR 50 50 30694 1 . CYS 51 51 30694 1 . LEU 52 52 30694 1 . LEU 53 53 30694 1 . ASP 54 54 30694 1 . ILE 55 55 30694 1 . LEU 56 56 30694 1 . ASP 57 57 30694 1 . THR 58 58 30694 1 . ALA 59 59 30694 1 . GLY 60 60 30694 1 . GLN 61 61 30694 1 . GLU 62 62 30694 1 . GLU 63 63 30694 1 . TYR 64 64 30694 1 . SER 65 65 30694 1 . ALA 66 66 30694 1 . MET 67 67 30694 1 . ARG 68 68 30694 1 . ASP 69 69 30694 1 . GLN 70 70 30694 1 . TYR 71 71 30694 1 . MET 72 72 30694 1 . ARG 73 73 30694 1 . THR 74 74 30694 1 . GLY 75 75 30694 1 . GLU 76 76 30694 1 . GLY 77 77 30694 1 . PHE 78 78 30694 1 . LEU 79 79 30694 1 . CYS 80 80 30694 1 . VAL 81 81 30694 1 . PHE 82 82 30694 1 . ALA 83 83 30694 1 . ILE 84 84 30694 1 . ASN 85 85 30694 1 . ASN 86 86 30694 1 . THR 87 87 30694 1 . LYS 88 88 30694 1 . SER 89 89 30694 1 . PHE 90 90 30694 1 . GLU 91 91 30694 1 . ASP 92 92 30694 1 . ILE 93 93 30694 1 . HIS 94 94 30694 1 . HIS 95 95 30694 1 . TYR 96 96 30694 1 . ARG 97 97 30694 1 . GLU 98 98 30694 1 . GLN 99 99 30694 1 . ILE 100 100 30694 1 . LYS 101 101 30694 1 . ARG 102 102 30694 1 . VAL 103 103 30694 1 . LYS 104 104 30694 1 . ASP 105 105 30694 1 . SER 106 106 30694 1 . GLU 107 107 30694 1 . ASP 108 108 30694 1 . VAL 109 109 30694 1 . PRO 110 110 30694 1 . MET 111 111 30694 1 . VAL 112 112 30694 1 . LEU 113 113 30694 1 . VAL 114 114 30694 1 . GLY 115 115 30694 1 . ASN 116 116 30694 1 . LYS 117 117 30694 1 . CYS 118 118 30694 1 . ASP 119 119 30694 1 . LEU 120 120 30694 1 . PRO 121 121 30694 1 . SER 122 122 30694 1 . ARG 123 123 30694 1 . THR 124 124 30694 1 . VAL 125 125 30694 1 . ASP 126 126 30694 1 . THR 127 127 30694 1 . LYS 128 128 30694 1 . GLN 129 129 30694 1 . ALA 130 130 30694 1 . GLN 131 131 30694 1 . ASP 132 132 30694 1 . LEU 133 133 30694 1 . ALA 134 134 30694 1 . ARG 135 135 30694 1 . SER 136 136 30694 1 . TYR 137 137 30694 1 . GLY 138 138 30694 1 . ILE 139 139 30694 1 . PRO 140 140 30694 1 . PHE 141 141 30694 1 . ILE 142 142 30694 1 . GLU 143 143 30694 1 . THR 144 144 30694 1 . SER 145 145 30694 1 . ALA 146 146 30694 1 . LYS 147 147 30694 1 . THR 148 148 30694 1 . ARG 149 149 30694 1 . GLN 150 150 30694 1 . GLY 151 151 30694 1 . VAL 152 152 30694 1 . ASP 153 153 30694 1 . ASP 154 154 30694 1 . ALA 155 155 30694 1 . PHE 156 156 30694 1 . TYR 157 157 30694 1 . THR 158 158 30694 1 . LEU 159 159 30694 1 . VAL 160 160 30694 1 . ARG 161 161 30694 1 . GLU 162 162 30694 1 . ILE 163 163 30694 1 . ARG 164 164 30694 1 . LYS 165 165 30694 1 . HIS 166 166 30694 1 . LYS 167 167 30694 1 . GLU 168 168 30694 1 . LYS 169 169 30694 1 stop_ save_ save_entity_GDP _Entity.Sf_category entity _Entity.Sf_framecode entity_GDP _Entity.Entry_ID 30694 _Entity.ID 2 _Entity.BMRB_code GDP _Entity.Name entity_GDP _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID GDP _Entity.Nonpolymer_comp_label $chem_comp_GDP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 443.201 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 GUANOSINE-5'-DIPHOSPHATE BMRB 30694 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID GUANOSINE-5'-DIPHOSPHATE BMRB 30694 2 GDP 'Three letter code' 30694 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 1 GDP $chem_comp_GDP 30694 2 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 30694 _Entity.ID 3 _Entity.BMRB_code MG _Entity.Name entity_MG _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 24.305 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 'MAGNESIUM ION' BMRB 30694 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 30694 3 MG 'Three letter code' 30694 3 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 1 MG $chem_comp_MG 30694 3 stop_ save_ save_entity_QPD _Entity.Sf_category entity _Entity.Sf_framecode entity_QPD _Entity.Entry_ID 30694 _Entity.ID 4 _Entity.BMRB_code QPD _Entity.Name entity_QPD _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID QPD _Entity.Nonpolymer_comp_label $chem_comp_QPD _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 308.335 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 (2R)-2-[2-(1H-indole-3-carbonyl)hydrazinyl]-2-phenylacetamide BMRB 30694 4 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID (2R)-2-[2-(1H-indole-3-carbonyl)hydrazinyl]-2-phenylacetamide BMRB 30694 4 QPD 'Three letter code' 30694 4 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 1 QPD $chem_comp_QPD 30694 4 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 30694 _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 . . . . . . . . . . . 'KRAS, KRAS2, RASK2' . 30694 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 30694 _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 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30694 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GDP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GDP _Chem_comp.Entry_ID 30694 _Chem_comp.ID GDP _Chem_comp.Provenance PDB _Chem_comp.Name GUANOSINE-5'-DIPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code GDP _Chem_comp.PDB_code GDP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-05-13 _Chem_comp.Modified_date 2014-05-13 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code GDP _Chem_comp.Number_atoms_all 43 _Chem_comp.Number_atoms_nh 28 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/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 G _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H15 N5 O11 P2' _Chem_comp.Formula_weight 443.201 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EK0 _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 ; InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 30694 GDP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.385 30694 GDP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.385 30694 GDP O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 30694 GDP QGWNDRXFNXRZMB-UUOKFMHZSA-N InChIKey InChI 1.03 30694 GDP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.6 30694 GDP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30694 GDP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 30694 GDP "guanosine 5'-(trihydrogen diphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 30694 GDP 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 PB PB PB PB . P . . N 0 . . . 1 no no . . . . 13.635 . 17.027 . 28.402 . -5.743 -1.471 0.475 1 . 30694 GDP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 14.317 . 18.299 . 28.131 . -6.829 -0.831 -0.300 2 . 30694 GDP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 14.465 . 15.868 . 28.851 . -6.293 -1.885 1.930 3 . 30694 GDP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 12.657 . 17.014 . 29.609 . -5.234 -2.787 -0.301 4 . 30694 GDP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 13.031 . 16.438 . 26.904 . -4.519 -0.438 0.638 5 . 30694 GDP PA PA PA PA . P . . N 0 . . . 1 no no . . . . 12.164 . 17.382 . 25.843 . -3.821 0.633 -0.340 6 . 30694 GDP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 11.308 . 16.310 . 25.239 . -3.718 0.063 -1.702 7 . 30694 GDP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 11.654 . 18.737 . 26.082 . -4.708 1.976 -0.386 8 . 30694 GDP O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 13.417 . 17.470 . 24.852 . -2.348 0.981 0.208 9 . 30694 GDP C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 14.543 . 18.324 . 25.037 . -1.434 1.823 -0.497 10 . 30694 GDP C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 15.043 . 18.710 . 23.648 . -0.133 1.943 0.299 11 . 30694 GDP O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 15.183 . 17.536 . 22.793 . 0.533 0.670 0.344 12 . 30694 GDP C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 13.926 . 19.400 . 22.829 . 0.820 2.933 -0.399 13 . 30694 GDP O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 14.002 . 20.787 . 23.226 . 1.125 4.028 0.467 14 . 30694 GDP C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 14.511 . 19.303 . 21.406 . 2.091 2.098 -0.686 15 . 30694 GDP O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 15.627 . 20.165 . 21.220 . 3.271 2.861 -0.428 16 . 30694 GDP C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 15.015 . 17.874 . 21.438 . 1.952 0.935 0.329 17 . 30694 GDP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 13.968 . 16.928 . 20.922 . 2.691 -0.243 -0.132 18 . 30694 GDP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 13.129 . 16.056 . 21.555 . 2.200 -1.252 -0.908 19 . 30694 GDP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 12.358 . 15.405 . 20.737 . 3.131 -2.134 -1.125 20 . 30694 GDP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 12.701 . 15.869 . 19.474 . 4.272 -1.746 -0.504 21 . 30694 GDP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 12.214 . 15.545 . 18.183 . 5.571 -2.295 -0.396 22 . 30694 GDP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 11.326 . 14.728 . 17.882 . 5.850 -3.350 -0.939 23 . 30694 GDP N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 12.870 . 16.282 . 17.187 . 6.495 -1.620 0.324 24 . 30694 GDP C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 13.858 . 17.205 . 17.402 . 6.171 -0.441 0.927 25 . 30694 GDP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 14.348 . 17.795 . 16.316 . 7.130 0.222 1.651 26 . 30694 GDP N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 14.329 . 17.524 . 18.614 . 4.968 0.079 0.834 27 . 30694 GDP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 13.701 . 16.819 . 19.565 . 4.003 -0.529 0.133 28 . 30694 GDP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 no no . . . . 15.376 . 16.131 . 28.902 . -7.033 -2.508 1.908 29 . 30694 GDP HOB3 HOB3 HOB3 HOB3 . H . . N 0 . . . 0 no no . . . . 12.643 . 17.873 . 30.015 . -4.521 -3.259 0.151 30 . 30694 GDP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 no no . . . . 10.749 . 18.789 . 25.799 . -4.818 2.404 0.474 31 . 30694 GDP H5' H5' H5' H5'1 . H . . N 0 . . . 1 no no . . . . 14.247 . 19.224 . 25.596 . -1.222 1.390 -1.475 32 . 30694 GDP H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 no no . . . . 15.333 . 17.793 . 25.589 . -1.874 2.811 -0.625 33 . 30694 GDP H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 15.955 . 19.324 . 23.692 . -0.349 2.285 1.312 34 . 30694 GDP H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 12.939 . 18.927 . 22.938 . 0.380 3.294 -1.329 35 . 30694 GDP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . 13.340 . 21.286 . 22.762 . 1.722 4.683 0.078 36 . 30694 GDP H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 13.729 . 19.439 . 20.644 . 2.088 1.724 -1.710 37 . 30694 GDP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . 15.954 . 20.073 . 20.333 . 3.357 3.652 -0.979 38 . 30694 GDP H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 15.948 . 17.778 . 20.863 . 2.295 1.244 1.316 39 . 30694 GDP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 13.109 . 15.921 . 22.626 . 1.190 -1.310 -1.285 40 . 30694 GDP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 12.593 . 16.120 . 16.240 . 7.392 -1.977 0.412 41 . 30694 GDP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 no no . . . . 15.071 . 18.480 . 16.402 . 8.023 -0.150 1.728 42 . 30694 GDP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 no no . . . . 13.993 . 17.554 . 15.413 . 6.915 1.062 2.086 43 . 30694 GDP 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 PB O1B no N 1 . 30694 GDP 2 . SING PB O2B no N 2 . 30694 GDP 3 . SING PB O3B no N 3 . 30694 GDP 4 . SING PB O3A no N 4 . 30694 GDP 5 . SING O2B HOB2 no N 5 . 30694 GDP 6 . SING O3B HOB3 no N 6 . 30694 GDP 7 . SING O3A PA no N 7 . 30694 GDP 8 . DOUB PA O1A no N 8 . 30694 GDP 9 . SING PA O2A no N 9 . 30694 GDP 10 . SING PA O5' no N 10 . 30694 GDP 11 . SING O2A HOA2 no N 11 . 30694 GDP 12 . SING O5' C5' no N 12 . 30694 GDP 13 . SING C5' C4' no N 13 . 30694 GDP 14 . SING C5' H5' no N 14 . 30694 GDP 15 . SING C5' H5'' no N 15 . 30694 GDP 16 . SING C4' O4' no N 16 . 30694 GDP 17 . SING C4' C3' no N 17 . 30694 GDP 18 . SING C4' H4' no N 18 . 30694 GDP 19 . SING O4' C1' no N 19 . 30694 GDP 20 . SING C3' O3' no N 20 . 30694 GDP 21 . SING C3' C2' no N 21 . 30694 GDP 22 . SING C3' H3' no N 22 . 30694 GDP 23 . SING O3' HO3' no N 23 . 30694 GDP 24 . SING C2' O2' no N 24 . 30694 GDP 25 . SING C2' C1' no N 25 . 30694 GDP 26 . SING C2' H2' no N 26 . 30694 GDP 27 . SING O2' HO2' no N 27 . 30694 GDP 28 . SING C1' N9 no N 28 . 30694 GDP 29 . SING C1' H1' no N 29 . 30694 GDP 30 . SING N9 C8 yes N 30 . 30694 GDP 31 . SING N9 C4 yes N 31 . 30694 GDP 32 . DOUB C8 N7 yes N 32 . 30694 GDP 33 . SING C8 H8 no N 33 . 30694 GDP 34 . SING N7 C5 yes N 34 . 30694 GDP 35 . SING C5 C6 no N 35 . 30694 GDP 36 . DOUB C5 C4 yes N 36 . 30694 GDP 37 . DOUB C6 O6 no N 37 . 30694 GDP 38 . SING C6 N1 no N 38 . 30694 GDP 39 . SING N1 C2 no N 39 . 30694 GDP 40 . SING N1 HN1 no N 40 . 30694 GDP 41 . SING C2 N2 no N 41 . 30694 GDP 42 . DOUB C2 N3 no N 42 . 30694 GDP 43 . SING N2 HN21 no N 43 . 30694 GDP 44 . SING N2 HN22 no N 44 . 30694 GDP 45 . SING N3 C4 no N 45 . 30694 GDP stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 30694 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _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 Mg _Chem_comp.Formula_weight 24.305 _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 PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Mg/q+2 InChI InChI 1.03 30694 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 30694 MG [Mg++] SMILES CACTVS 3.341 30694 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 30694 MG [Mg+2] SMILES ACDLabs 10.04 30694 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 30694 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30694 MG 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 magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 30694 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30694 MG 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 MG MG MG MG . MG . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 30694 MG stop_ save_ save_chem_comp_QPD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_QPD _Chem_comp.Entry_ID 30694 _Chem_comp.ID QPD _Chem_comp.Provenance PDB _Chem_comp.Name (2R)-2-[2-(1H-indole-3-carbonyl)hydrazinyl]-2-phenylacetamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code QPD _Chem_comp.PDB_code QPD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2019-12-06 _Chem_comp.Modified_date 2019-12-06 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code QPD _Chem_comp.Number_atoms_all 39 _Chem_comp.Number_atoms_nh 23 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C17H16N4O2/c18-16(22)15(11-6-2-1-3-7-11)20-21-17(23)13-10-19-14-9-5-4-8-12(13)14/h1-10,15,19-20H,(H2,18,22)(H,21,23)/t15-/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 yes _Chem_comp.Formula 'C17 H16 N4 O2' _Chem_comp.Formula_weight 308.335 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 6V5L _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C17H16N4O2/c18-16(22)15(11-6-2-1-3-7-11)20-21-17(23)13-10-19-14-9-5-4-8-12(13)14/h1-10,15,19-20H,(H2,18,22)(H,21,23)/t15-/m1/s1 ; InChI InChI 1.03 30694 QPD NC(=O)[C@H](NNC(=O)c1c[nH]c2ccccc12)c3ccccc3 SMILES_CANONICAL CACTVS 3.385 30694 QPD NC(=O)[CH](NNC(=O)c1c[nH]c2ccccc12)c3ccccc3 SMILES CACTVS 3.385 30694 QPD WSPHGVLLBKLDEN-OAHLLOKOSA-N InChIKey InChI 1.03 30694 QPD c1ccc(cc1)C(C(=O)N)NNC(=O)c2c[nH]c3c2cccc3 SMILES 'OpenEye OEToolkits' 2.0.7 30694 QPD c1ccc(cc1)[C@H](C(=O)N)NNC(=O)c2c[nH]c3c2cccc3 SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 30694 QPD c2ccc3ncc(C(=O)NNC(c1ccccc1)C(=O)N)c3c2 SMILES ACDLabs 12.01 30694 QPD stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2R)-2-[2-(1H-indole-3-carbonyl)hydrazinyl]-2-phenylacetamide 'SYSTEMATIC NAME' ACDLabs 12.01 30694 QPD (2~{R})-2-[2-(1~{H}-indol-3-ylcarbonyl)hydrazinyl]-2-phenyl-ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 30694 QPD 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 C5 C5 C5 C1 . C . . N 0 . . . 1 yes no . . . . 10.412 . 1.400 . -4.879 . 5.371 -0.370 -1.112 1 . 30694 QPD O2 O2 O2 O1 . O . . N 0 . . . 1 no no . . . . 9.019 . 5.904 . -10.992 . -2.093 -2.360 1.403 2 . 30694 QPD C16 C16 C16 C2 . C . . N 0 . . . 1 yes no . . . . 10.159 . 2.269 . -14.444 . -2.759 2.402 0.667 3 . 30694 QPD C14 C14 C14 C3 . C . . N 0 . . . 1 yes no . . . . 10.538 . 3.514 . -12.416 . -3.061 0.304 -0.447 4 . 30694 QPD C8 C8 C8 C4 . C . . N 0 . . . 1 no no . . . . 10.830 . 3.776 . -8.481 . 0.733 -0.848 -0.654 5 . 30694 QPD C4 C4 C4 C5 . C . . N 0 . . . 1 yes no . . . . 10.767 . 2.089 . -6.032 . 4.016 -0.620 -1.135 6 . 30694 QPD N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 9.146 . 5.100 . -5.873 . 2.714 1.145 1.671 7 . 30694 QPD C3 C3 C3 C6 . C . . N 0 . . . 1 yes no . . . . 10.477 . 4.161 . -7.257 . 1.748 -0.122 0.120 8 . 30694 QPD O1 O1 O1 O2 . O . . N 0 . . . 1 no no . . . . 11.052 . 2.593 . -8.733 . 1.059 -1.488 -1.636 9 . 30694 QPD C2 C2 C2 C7 . C . . N 0 . . . 1 yes no . . . . 9.781 . 5.270 . -7.028 . 1.538 0.634 1.236 10 . 30694 QPD C7 C7 C7 C8 . C . . N 0 . . . 1 yes no . . . . 9.074 . 3.284 . -4.278 . 5.117 0.987 0.855 11 . 30694 QPD C12 C12 C12 C9 . C . . N 0 . . . 1 no no . . . . 8.934 . 4.680 . -11.094 . -3.014 -1.765 0.885 12 . 30694 QPD C18 C18 C18 C10 . C . . N 0 . . . 1 yes no . . . . 12.150 . 3.601 . -14.203 . -3.940 2.310 -1.414 13 . 30694 QPD C6 C6 C6 C11 . C . . N 0 . . . 1 yes no . . . . 9.550 . 2.013 . -3.980 . 5.918 0.430 -0.118 14 . 30694 QPD C11 C11 C11 C12 . C . . R 0 . . . 1 no no . . . . 10.183 . 3.797 . -11.103 . -2.855 -1.188 -0.498 15 . 30694 QPD C15 C15 C15 C13 . C . . N 0 . . . 1 yes no . . . . 9.745 . 2.662 . -13.175 . -2.570 1.033 0.620 16 . 30694 QPD C17 C17 C17 C14 . C . . N 0 . . . 1 yes no . . . . 11.362 . 2.737 . -14.956 . -3.444 3.040 -0.350 17 . 30694 QPD C19 C19 C19 C15 . C . . N 0 . . . 1 yes no . . . . 11.736 . 3.991 . -12.936 . -3.741 0.943 -1.466 18 . 30694 QPD C4A C4A C4A C16 . C . . N 0 . . . 1 yes no . . . . 10.277 . 3.308 . -6.258 . 3.196 -0.067 -0.155 19 . 30694 QPD C7A C7A C7A C17 . C . . N 0 . . . 1 yes no . . . . 9.446 . 3.895 . -5.399 . 3.748 0.742 0.851 20 . 30694 QPD N9 N9 N9 N2 . N . . N 0 . . . 1 no no . . . . 10.980 . 4.773 . -9.365 . -0.561 -0.804 -0.278 21 . 30694 QPD N10 N10 N10 N3 . N . . N 0 . . . 1 no no . . . . 11.278 . 4.492 . -10.410 . -1.505 -1.479 -0.998 22 . 30694 QPD N13 N13 N13 N4 . N . . N 0 . . . 1 no no . . . . 7.782 . 4.021 . -11.184 . -4.180 -1.620 1.545 23 . 30694 QPD H5 H5 H5 H1 . H . . N 0 . . . 1 no no . . . . 10.798 . 0.410 . -4.686 . 6.010 -0.801 -1.868 24 . 30694 QPD H16 H16 H16 H2 . H . . N 0 . . . 1 no no . . . . 9.545 . 1.601 . -15.030 . -2.375 2.971 1.500 25 . 30694 QPD H4 H4 H4 H3 . H . . N 0 . . . 1 no no . . . . 11.440 . 1.637 . -6.745 . 3.592 -1.243 -1.909 26 . 30694 QPD H12 H12 H12 H4 . H . . N 0 . . . 1 no no . . . . 8.544 . 5.767 . -5.434 . 2.816 1.715 2.450 27 . 30694 QPD H2 H2 H2 H5 . H . . N 0 . . . 1 no no . . . . 9.739 . 6.144 . -7.661 . 0.578 0.799 1.703 28 . 30694 QPD H7 H7 H7 H6 . H . . N 0 . . . 1 no no . . . . 8.398 . 3.778 . -3.596 . 5.553 1.607 1.624 29 . 30694 QPD H18 H18 H18 H7 . H . . N 0 . . . 1 no no . . . . 13.083 . 3.968 . -14.603 . -4.471 2.810 -2.210 30 . 30694 QPD H6 H6 H6 H8 . H . . N 0 . . . 1 no no . . . . 9.256 . 1.513 . -3.069 . 6.982 0.616 -0.108 31 . 30694 QPD H11 H11 H11 H9 . H . . N 0 . . . 1 no no . . . . 9.951 . 2.867 . -10.564 . -3.593 -1.634 -1.165 32 . 30694 QPD H15 H15 H15 H10 . H . . N 0 . . . 1 no no . . . . 8.806 . 2.304 . -12.779 . -2.039 0.534 1.416 33 . 30694 QPD H17 H17 H17 H11 . H . . N 0 . . . 1 no no . . . . 11.686 . 2.430 . -15.939 . -3.591 4.109 -0.313 34 . 30694 QPD H19 H19 H19 H12 . H . . N 0 . . . 1 no no . . . . 12.346 . 4.666 . -12.354 . -4.117 0.375 -2.305 35 . 30694 QPD H9 H9 H9 H13 . H . . N 0 . . . 1 no no . . . . 10.833 . 5.727 . -9.104 . -0.821 -0.293 0.505 36 . 30694 QPD H10 H10 H10 H14 . H . . N 0 . . . 1 no no . . . . 12.075 . 3.889 . -10.372 . -1.323 -2.471 -0.992 37 . 30694 QPD H9L H9L H9L H15 . H . . N 0 . . . 1 no no . . . . 6.917 . 4.522 . -11.171 . -4.282 -1.992 2.436 38 . 30694 QPD H13 H13 H13 H16 . H . . N 0 . . . 1 no no . . . . 7.781 . 3.024 . -11.265 . -4.917 -1.144 1.131 39 . 30694 QPD 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 C17 C16 yes N 1 . 30694 QPD 2 . SING C17 C18 yes N 2 . 30694 QPD 3 . SING C16 C15 yes N 3 . 30694 QPD 4 . DOUB C18 C19 yes N 4 . 30694 QPD 5 . DOUB C15 C14 yes N 5 . 30694 QPD 6 . SING C19 C14 yes N 6 . 30694 QPD 7 . SING C14 C11 no N 7 . 30694 QPD 8 . SING N13 C12 no N 8 . 30694 QPD 9 . SING C11 C12 no N 9 . 30694 QPD 10 . SING C11 N10 no N 10 . 30694 QPD 11 . DOUB C12 O2 no N 11 . 30694 QPD 12 . SING N10 N9 no N 12 . 30694 QPD 13 . SING N9 C8 no N 13 . 30694 QPD 14 . DOUB O1 C8 no N 14 . 30694 QPD 15 . SING C8 C3 no N 15 . 30694 QPD 16 . DOUB C3 C2 yes N 16 . 30694 QPD 17 . SING C3 C4A yes N 17 . 30694 QPD 18 . SING C2 N1 yes N 18 . 30694 QPD 19 . DOUB C4A C4 yes N 19 . 30694 QPD 20 . SING C4A C7A yes N 20 . 30694 QPD 21 . SING C4 C5 yes N 21 . 30694 QPD 22 . SING N1 C7A yes N 22 . 30694 QPD 23 . DOUB C7A C7 yes N 23 . 30694 QPD 24 . DOUB C5 C6 yes N 24 . 30694 QPD 25 . SING C7 C6 yes N 25 . 30694 QPD 26 . SING C5 H5 no N 26 . 30694 QPD 27 . SING C16 H16 no N 27 . 30694 QPD 28 . SING C4 H4 no N 28 . 30694 QPD 29 . SING N1 H12 no N 29 . 30694 QPD 30 . SING C2 H2 no N 30 . 30694 QPD 31 . SING C7 H7 no N 31 . 30694 QPD 32 . SING C18 H18 no N 32 . 30694 QPD 33 . SING C6 H6 no N 33 . 30694 QPD 34 . SING C11 H11 no N 34 . 30694 QPD 35 . SING C15 H15 no N 35 . 30694 QPD 36 . SING C17 H17 no N 36 . 30694 QPD 37 . SING C19 H19 no N 37 . 30694 QPD 38 . SING N9 H9 no N 38 . 30694 QPD 39 . SING N10 H10 no N 39 . 30694 QPD 40 . SING N13 H9L no N 40 . 30694 QPD 41 . SING N13 H13 no N 41 . 30694 QPD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30694 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.8 mM [U-99% 13C; U-99% 15N] KRAS, 1.0 mM E22, 5 mM [U-99% 2H] DTT, 10 uM [U-99% 2H] DSS, 25 mM nature abundance sodium phosphate, 50 mM sodium chloride, 5 mM MAGNESIUM ION, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 KRAS '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.8 . . mM . . . . 30694 1 2 E22 'natural abundance' . . . . . . 1.0 . . mM . . . . 30694 1 3 DTT '[U-99% 2H]' . . . . . . 5 . . mM . . . . 30694 1 4 DSS '[U-99% 2H]' . . . . . . 10 . . uM . . . . 30694 1 5 'sodium phosphate' 'nature abundance' . . . . . . 25 . . mM . . . . 30694 1 6 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30694 1 7 'MAGNESIUM ION' 'natural abundance' . . 3 $entity_MG . . 5 . . mM . . . . 30694 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30694 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.8 mM [U-99% 13C; U-99% 15N] KRas, 1.0 mM E22, 5 mM [U-99% 2H] DTT, 10 uM [U-99% 2H] DSS, 25 mM sodium phosphate, 50 mM sodium chloride, 5 mM MAGNESIUM ION, 100% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 E22 'natural abundance' . . . . . . 1.0 . . mM . . . . 30694 2 2 DTT '[U-99% 2H]' . . . . . . 5 . . mM . . . . 30694 2 3 DSS '[U-99% 2H]' . . . . . . 10 . . uM . . . . 30694 2 4 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 30694 2 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30694 2 6 'MAGNESIUM ION' 'natural abundance' . . 3 $entity_MG . . 5 . . mM . . . . 30694 2 7 KRas '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.8 . . mM . . . . 30694 2 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 30694 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 115 . mM 30694 1 pH 7.4 . pH 30694 1 pressure 1 . Pa 30694 1 temperature 298 . K 30694 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30694 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _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' 115 . mM 30694 2 pH 7.4 . pD 30694 2 pressure 1 . Pa 30694 2 temperature 298 . K 30694 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30694 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30694 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30694 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30694 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30694 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30694 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30694 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30694 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30694 3 . 'data analysis' 30694 3 . 'peak picking' 30694 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30694 _Software.ID 4 _Software.Type . _Software.Name HADDOCK _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bonvin . . 30694 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30694 4 . 'structure calculation' 30694 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30694 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 30694 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 Bruker AVANCE . 600 . . . 30694 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 30694 _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 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30694 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30694 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30694 1 4 '3D NOESY 15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30694 1 5 '2D 15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30694 1 6 '2D 13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30694 1 7 '3D CCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30694 1 8 '3D NOESY 13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30694 1 9 'F1 13C 15N filtered 3D NOESY 13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30694 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 30694 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30694 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30694 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30694 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 30694 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCACB' . . . 30694 1 2 '3D CBCA(CO)NH' . . . 30694 1 3 '3D HNCO' . . . 30694 1 4 '3D NOESY 15N HSQC' . . . 30694 1 5 '2D 15N HSQC' . . . 30694 1 6 '2D 13C HSQC' . . . 30694 1 7 '3D CCH-TOCSY' . . . 30694 1 8 '3D NOESY 13C HSQC' . . . 30694 1 9 'F1 13C 15N filtered 3D NOESY 13C HSQC' . . . 30694 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 1 1 MET H H 1 8.120 0.001 . 1 . . . . A 1 MET H1 . 30694 1 2 . 1 1 1 1 MET N N 15 122.43 0.02 . 1 . . . . A 1 MET N . 30694 1 3 . 1 1 2 2 THR H H 1 8.605 0.001 . 1 . . . . A 2 THR H . 30694 1 4 . 1 1 2 2 THR N N 15 122.53 0.02 . 1 . . . . A 2 THR N . 30694 1 5 . 1 1 3 3 GLU H H 1 8.284 0.001 . 1 . . . . A 3 GLU H . 30694 1 6 . 1 1 3 3 GLU N N 15 126.53 0.02 . 1 . . . . A 3 GLU N . 30694 1 7 . 1 1 4 4 TYR H H 1 8.666 0.001 . 1 . . . . A 4 TYR H . 30694 1 8 . 1 1 4 4 TYR N N 15 121.75 0.02 . 1 . . . . A 4 TYR N . 30694 1 9 . 1 1 5 5 LYS H H 1 9.157 0.001 . 1 . . . . A 5 LYS H . 30694 1 10 . 1 1 5 5 LYS N N 15 124.38 0.02 . 1 . . . . A 5 LYS N . 30694 1 11 . 1 1 6 6 LEU H H 1 9.512 0.001 . 1 . . . . A 6 LEU H . 30694 1 12 . 1 1 6 6 LEU N N 15 126.28 0.02 . 1 . . . . A 6 LEU N . 30694 1 13 . 1 1 7 7 VAL H H 1 7.936 0.001 . 1 . . . . A 7 VAL H . 30694 1 14 . 1 1 7 7 VAL N N 15 120.38 0.02 . 1 . . . . A 7 VAL N . 30694 1 15 . 1 1 8 8 VAL H H 1 8.959 0.001 . 1 . . . . A 8 VAL H . 30694 1 16 . 1 1 8 8 VAL N N 15 129.00 0.02 . 1 . . . . A 8 VAL N . 30694 1 17 . 1 1 9 9 VAL H H 1 9.185 0.001 . 1 . . . . A 9 VAL H . 30694 1 18 . 1 1 9 9 VAL N N 15 120.66 0.02 . 1 . . . . A 9 VAL N . 30694 1 19 . 1 1 10 10 GLY H H 1 7.151 0.001 . 1 . . . . A 10 GLY H . 30694 1 20 . 1 1 10 10 GLY N N 15 107.53 0.02 . 1 . . . . A 10 GLY N . 30694 1 21 . 1 1 11 11 ALA H H 1 9.212 0.001 . 1 . . . . A 11 ALA H . 30694 1 22 . 1 1 11 11 ALA N N 15 123.72 0.02 . 1 . . . . A 11 ALA N . 30694 1 23 . 1 1 12 12 GLY H H 1 8.645 0.001 . 1 . . . . A 12 GLY H . 30694 1 24 . 1 1 12 12 GLY N N 15 106.38 0.02 . 1 . . . . A 12 GLY N . 30694 1 25 . 1 1 13 13 GLY H H 1 10.563 0.001 . 1 . . . . A 13 GLY H . 30694 1 26 . 1 1 13 13 GLY N N 15 115.13 0.02 . 1 . . . . A 13 GLY N . 30694 1 27 . 1 1 14 14 VAL H H 1 7.697 0.001 . 1 . . . . A 14 VAL H . 30694 1 28 . 1 1 14 14 VAL N N 15 113.34 0.02 . 1 . . . . A 14 VAL N . 30694 1 29 . 1 1 15 15 GLY H H 1 8.625 0.001 . 1 . . . . A 15 GLY H . 30694 1 30 . 1 1 15 15 GLY N N 15 109.59 0.02 . 1 . . . . A 15 GLY N . 30694 1 31 . 1 1 16 16 LYS H H 1 10.611 0.001 . 1 . . . . A 16 LYS H . 30694 1 32 . 1 1 16 16 LYS N N 15 125.44 0.02 . 1 . . . . A 16 LYS N . 30694 1 33 . 1 1 17 17 SER H H 1 9.349 0.001 . 1 . . . . A 17 SER H . 30694 1 34 . 1 1 17 17 SER N N 15 120.47 0.02 . 1 . . . . A 17 SER N . 30694 1 35 . 1 1 18 18 ALA H H 1 9.519 0.001 . 1 . . . . A 18 ALA H . 30694 1 36 . 1 1 18 18 ALA N N 15 125.44 0.02 . 1 . . . . A 18 ALA N . 30694 1 37 . 1 1 19 19 LEU H H 1 9.055 0.001 . 1 . . . . A 19 LEU H . 30694 1 38 . 1 1 19 19 LEU N N 15 120.41 0.02 . 1 . . . . A 19 LEU N . 30694 1 39 . 1 1 20 20 THR H H 1 7.672 0.001 . 1 . . . . A 20 THR H . 30694 1 40 . 1 1 20 20 THR N N 15 117.03 0.02 . 1 . . . . A 20 THR N . 30694 1 41 . 1 1 21 21 ILE H H 1 8.898 0.001 . 1 . . . . A 21 ILE H . 30694 1 42 . 1 1 21 21 ILE N N 15 120.66 0.02 . 1 . . . . A 21 ILE N . 30694 1 43 . 1 1 22 22 GLN H H 1 7.901 0.001 . 1 . . . . A 22 GLN H . 30694 1 44 . 1 1 22 22 GLN N N 15 120.91 0.02 . 1 . . . . A 22 GLN N . 30694 1 45 . 1 1 23 23 LEU H H 1 7.700 0.001 . 1 . . . . A 23 LEU H . 30694 1 46 . 1 1 23 23 LEU N N 15 120.72 0.02 . 1 . . . . A 23 LEU N . 30694 1 47 . 1 1 24 24 ILE H H 1 8.052 0.001 . 1 . . . . A 24 ILE H . 30694 1 48 . 1 1 24 24 ILE N N 15 114.09 0.02 . 1 . . . . A 24 ILE N . 30694 1 49 . 1 1 25 25 GLN H H 1 9.021 0.001 . 1 . . . . A 25 GLN H . 30694 1 50 . 1 1 25 25 GLN N N 15 116.19 0.02 . 1 . . . . A 25 GLN N . 30694 1 51 . 1 1 26 26 ASN H H 1 8.004 0.001 . 1 . . . . A 26 ASN H . 30694 1 52 . 1 1 26 26 ASN N N 15 116.10 0.02 . 1 . . . . A 26 ASN N . 30694 1 53 . 1 1 27 27 HIS H H 1 6.775 0.001 . 1 . . . . A 27 HIS H . 30694 1 54 . 1 1 27 27 HIS N N 15 111.97 0.02 . 1 . . . . A 27 HIS N . 30694 1 55 . 1 1 28 28 PHE H H 1 8.448 0.001 . 1 . . . . A 28 PHE H . 30694 1 56 . 1 1 28 28 PHE N N 15 122.13 0.02 . 1 . . . . A 28 PHE N . 30694 1 57 . 1 1 29 29 VAL H H 1 7.738 0.001 . 1 . . . . A 29 VAL H . 30694 1 58 . 1 1 29 29 VAL N N 15 125.85 0.02 . 1 . . . . A 29 VAL N . 30694 1 59 . 1 1 30 30 ASP H H 1 7.779 0.001 . 1 . . . . A 30 ASP H . 30694 1 60 . 1 1 30 30 ASP N N 15 122.25 0.02 . 1 . . . . A 30 ASP N . 30694 1 61 . 1 1 31 31 GLU H H 1 7.690 0.001 . 1 . . . . A 31 GLU H . 30694 1 62 . 1 1 31 31 GLU N N 15 119.19 0.02 . 1 . . . . A 31 GLU N . 30694 1 63 . 1 1 32 32 TYR H H 1 8.802 0.001 . 1 . . . . A 32 TYR H . 30694 1 64 . 1 1 32 32 TYR N N 15 125.69 0.02 . 1 . . . . A 32 TYR N . 30694 1 65 . 1 1 33 33 ASP H H 1 7.915 0.001 . 1 . . . . A 33 ASP H . 30694 1 66 . 1 1 33 33 ASP N N 15 128.91 0.02 . 1 . . . . A 33 ASP N . 30694 1 67 . 1 1 35 35 THR H H 1 9.014 0.001 . 1 . . . . A 35 THR H . 30694 1 68 . 1 1 35 35 THR N N 15 110.03 0.02 . 1 . . . . A 35 THR N . 30694 1 69 . 1 1 36 36 ILE H H 1 6.850 0.001 . 1 . . . . A 36 ILE H . 30694 1 70 . 1 1 36 36 ILE N N 15 120.94 0.02 . 1 . . . . A 36 ILE N . 30694 1 71 . 1 1 37 37 GLU H H 1 8.434 0.001 . 1 . . . . A 37 GLU H . 30694 1 72 . 1 1 37 37 GLU N N 15 132.03 0.02 . 1 . . . . A 37 GLU N . 30694 1 73 . 1 1 38 38 ASP H H 1 8.174 0.001 . 1 . . . . A 38 ASP H . 30694 1 74 . 1 1 38 38 ASP N N 15 124.50 0.02 . 1 . . . . A 38 ASP N . 30694 1 75 . 1 1 39 39 SER H H 1 8.475 0.001 . 1 . . . . A 39 SER H . 30694 1 76 . 1 1 39 39 SER N N 15 113.94 0.02 . 1 . . . . A 39 SER N . 30694 1 77 . 1 1 40 40 TYR H H 1 9.089 0.001 . 1 . . . . A 40 TYR H . 30694 1 78 . 1 1 40 40 TYR N N 15 121.19 0.02 . 1 . . . . A 40 TYR N . 30694 1 79 . 1 1 41 41 ARG H H 1 8.407 0.001 . 1 . . . . A 41 ARG H . 30694 1 80 . 1 1 41 41 ARG N N 15 120.10 0.02 . 1 . . . . A 41 ARG N . 30694 1 81 . 1 1 42 42 LYS H H 1 8.666 0.001 . 1 . . . . A 42 LYS H . 30694 1 82 . 1 1 42 42 LYS N N 15 121.75 0.02 . 1 . . . . A 42 LYS N . 30694 1 83 . 1 1 43 43 GLN H H 1 8.843 0.001 . 1 . . . . A 43 GLN H . 30694 1 84 . 1 1 43 43 GLN N N 15 128.82 0.02 . 1 . . . . A 43 GLN N . 30694 1 85 . 1 1 44 44 VAL H H 1 9.089 0.001 . 1 . . . . A 44 VAL H . 30694 1 86 . 1 1 44 44 VAL N N 15 121.19 0.02 . 1 . . . . A 44 VAL N . 30694 1 87 . 1 1 45 45 VAL H H 1 8.134 0.001 . 1 . . . . A 45 VAL H . 30694 1 88 . 1 1 45 45 VAL N N 15 121.50 0.02 . 1 . . . . A 45 VAL N . 30694 1 89 . 1 1 46 46 ILE H H 1 8.229 0.001 . 1 . . . . A 46 ILE H . 30694 1 90 . 1 1 46 46 ILE N N 15 125.78 0.02 . 1 . . . . A 46 ILE N . 30694 1 91 . 1 1 47 47 ASP H H 1 9.533 0.001 . 1 . . . . A 47 ASP H . 30694 1 92 . 1 1 47 47 ASP N N 15 130.32 0.02 . 1 . . . . A 47 ASP N . 30694 1 93 . 1 1 49 49 GLU H H 1 7.697 0.001 . 1 . . . . A 49 GLU H . 30694 1 94 . 1 1 49 49 GLU N N 15 122.28 0.02 . 1 . . . . A 49 GLU N . 30694 1 95 . 1 1 50 50 THR H H 1 8.946 0.001 . 1 . . . . A 50 THR H . 30694 1 96 . 1 1 50 50 THR N N 15 125.66 0.02 . 1 . . . . A 50 THR N . 30694 1 97 . 1 1 51 51 CYS H H 1 9.383 0.001 . 1 . . . . A 51 CYS H . 30694 1 98 . 1 1 51 51 CYS N N 15 124.00 0.02 . 1 . . . . A 51 CYS N . 30694 1 99 . 1 1 52 52 LEU H H 1 8.809 0.001 . 1 . . . . A 52 LEU H . 30694 1 100 . 1 1 52 52 LEU N N 15 122.38 0.02 . 1 . . . . A 52 LEU N . 30694 1 101 . 1 1 53 53 LEU H H 1 9.055 0.001 . 1 . . . . A 53 LEU H . 30694 1 102 . 1 1 53 53 LEU N N 15 123.50 0.02 . 1 . . . . A 53 LEU N . 30694 1 103 . 1 1 54 54 ASP H H 1 8.802 0.001 . 1 . . . . A 54 ASP H . 30694 1 104 . 1 1 54 54 ASP N N 15 125.69 0.02 . 1 . . . . A 54 ASP N . 30694 1 105 . 1 1 55 55 ILE H H 1 9.260 0.001 . 1 . . . . A 55 ILE H . 30694 1 106 . 1 1 55 55 ILE N N 15 124.06 0.02 . 1 . . . . A 55 ILE N . 30694 1 107 . 1 1 56 56 LEU H H 1 8.816 0.001 . 1 . . . . A 56 LEU H . 30694 1 108 . 1 1 56 56 LEU N N 15 127.85 0.02 . 1 . . . . A 56 LEU N . 30694 1 109 . 1 1 57 57 ASP H H 1 8.495 0.001 . 1 . . . . A 57 ASP H . 30694 1 110 . 1 1 57 57 ASP N N 15 129.25 0.02 . 1 . . . . A 57 ASP N . 30694 1 111 . 1 1 58 58 THR H H 1 6.775 0.001 . 1 . . . . A 58 THR H . 30694 1 112 . 1 1 58 58 THR N N 15 110.19 0.02 . 1 . . . . A 58 THR N . 30694 1 113 . 1 1 59 59 ALA H H 1 9.192 0.001 . 1 . . . . A 59 ALA H . 30694 1 114 . 1 1 59 59 ALA N N 15 121.50 0.02 . 1 . . . . A 59 ALA N . 30694 1 115 . 1 1 60 60 GLY H H 1 8.297 0.001 . 1 . . . . A 60 GLY H . 30694 1 116 . 1 1 60 60 GLY N N 15 108.03 0.02 . 1 . . . . A 60 GLY N . 30694 1 117 . 1 1 61 61 GLN H H 1 8.605 0.001 . 1 . . . . A 61 GLN H . 30694 1 118 . 1 1 61 61 GLN N N 15 119.22 0.02 . 1 . . . . A 61 GLN N . 30694 1 119 . 1 1 62 62 GLU H H 1 8.762 0.001 . 1 . . . . A 62 GLU H . 30694 1 120 . 1 1 62 62 GLU N N 15 120.85 0.02 . 1 . . . . A 62 GLU N . 30694 1 121 . 1 1 63 63 GLU H H 1 8.304 0.001 . 1 . . . . A 63 GLU H . 30694 1 122 . 1 1 63 63 GLU N N 15 120.13 0.02 . 1 . . . . A 63 GLU N . 30694 1 123 . 1 1 64 64 TYR H H 1 8.270 0.001 . 1 . . . . A 64 TYR H . 30694 1 124 . 1 1 64 64 TYR N N 15 120.94 0.02 . 1 . . . . A 64 TYR N . 30694 1 125 . 1 1 65 65 SER H H 1 7.901 0.001 . 1 . . . . A 65 SER H . 30694 1 126 . 1 1 65 65 SER N N 15 119.69 0.02 . 1 . . . . A 65 SER N . 30694 1 127 . 1 1 66 66 ALA H H 1 8.277 0.001 . 1 . . . . A 66 ALA H . 30694 1 128 . 1 1 66 66 ALA N N 15 121.60 0.02 . 1 . . . . A 66 ALA N . 30694 1 129 . 1 1 67 67 MET H H 1 8.229 0.001 . 1 . . . . A 67 MET H . 30694 1 130 . 1 1 67 67 MET N N 15 117.66 0.02 . 1 . . . . A 67 MET N . 30694 1 131 . 1 1 68 68 ARG H H 1 7.833 0.001 . 1 . . . . A 68 ARG H . 30694 1 132 . 1 1 68 68 ARG N N 15 120.91 0.02 . 1 . . . . A 68 ARG N . 30694 1 133 . 1 1 69 69 ASP H H 1 8.113 0.001 . 1 . . . . A 69 ASP H . 30694 1 134 . 1 1 69 69 ASP N N 15 118.66 0.02 . 1 . . . . A 69 ASP N . 30694 1 135 . 1 1 70 70 GLN H H 1 7.854 0.001 . 1 . . . . A 70 GLN H . 30694 1 136 . 1 1 70 70 GLN N N 15 117.47 0.02 . 1 . . . . A 70 GLN N . 30694 1 137 . 1 1 71 71 TYR H H 1 8.243 0.001 . 1 . . . . A 71 TYR H . 30694 1 138 . 1 1 71 71 TYR N N 15 119.63 0.02 . 1 . . . . A 71 TYR N . 30694 1 139 . 1 1 72 72 MET H H 1 8.522 0.001 . 1 . . . . A 72 MET H . 30694 1 140 . 1 1 72 72 MET N N 15 119.13 0.02 . 1 . . . . A 72 MET N . 30694 1 141 . 1 1 73 73 ARG H H 1 8.004 0.001 . 1 . . . . A 73 ARG H . 30694 1 142 . 1 1 73 73 ARG N N 15 115.85 0.02 . 1 . . . . A 73 ARG N . 30694 1 143 . 1 1 74 74 THR H H 1 7.929 0.001 . 1 . . . . A 74 THR H . 30694 1 144 . 1 1 74 74 THR N N 15 108.72 0.02 . 1 . . . . A 74 THR N . 30694 1 145 . 1 1 75 75 GLY H H 1 8.038 0.001 . 1 . . . . A 75 GLY H . 30694 1 146 . 1 1 75 75 GLY N N 15 110.53 0.02 . 1 . . . . A 75 GLY N . 30694 1 147 . 1 1 76 76 GLU H H 1 9.014 0.001 . 1 . . . . A 76 GLU H . 30694 1 148 . 1 1 76 76 GLU N N 15 122.28 0.02 . 1 . . . . A 76 GLU N . 30694 1 149 . 1 1 77 77 GLY H H 1 7.192 0.001 . 1 . . . . A 77 GLY H . 30694 1 150 . 1 1 77 77 GLY N N 15 100.94 0.02 . 1 . . . . A 77 GLY N . 30694 1 151 . 1 1 78 78 PHE H H 1 8.215 0.001 . 1 . . . . A 78 PHE H . 30694 1 152 . 1 1 78 78 PHE N N 15 121.47 0.02 . 1 . . . . A 78 PHE N . 30694 1 153 . 1 1 79 79 LEU H H 1 9.232 0.001 . 1 . . . . A 79 LEU H . 30694 1 154 . 1 1 79 79 LEU N N 15 126.47 0.02 . 1 . . . . A 79 LEU N . 30694 1 155 . 1 1 80 80 CYS H H 1 8.734 0.001 . 1 . . . . A 80 CYS H . 30694 1 156 . 1 1 80 80 CYS N N 15 124.47 0.02 . 1 . . . . A 80 CYS N . 30694 1 157 . 1 1 81 81 VAL H H 1 9.000 0.001 . 1 . . . . A 81 VAL H . 30694 1 158 . 1 1 81 81 VAL N N 15 126.16 0.02 . 1 . . . . A 81 VAL N . 30694 1 159 . 1 1 82 82 PHE H H 1 9.314 0.001 . 1 . . . . A 82 PHE H . 30694 1 160 . 1 1 82 82 PHE N N 15 123.63 0.02 . 1 . . . . A 82 PHE N . 30694 1 161 . 1 1 83 83 ALA H H 1 8.809 0.001 . 1 . . . . A 83 ALA H . 30694 1 162 . 1 1 83 83 ALA N N 15 121.47 0.02 . 1 . . . . A 83 ALA N . 30694 1 163 . 1 1 84 84 ILE H H 1 8.509 0.001 . 1 . . . . A 84 ILE H . 30694 1 164 . 1 1 84 84 ILE N N 15 113.53 0.02 . 1 . . . . A 84 ILE N . 30694 1 165 . 1 1 85 85 ASN H H 1 7.949 0.001 . 1 . . . . A 85 ASN H . 30694 1 166 . 1 1 85 85 ASN N N 15 116.97 0.02 . 1 . . . . A 85 ASN N . 30694 1 167 . 1 1 86 86 ASN H H 1 7.908 0.001 . 1 . . . . A 86 ASN H . 30694 1 168 . 1 1 86 86 ASN N N 15 119.22 0.02 . 1 . . . . A 86 ASN N . 30694 1 169 . 1 1 87 87 THR H H 1 8.748 0.001 . 1 . . . . A 87 THR H . 30694 1 170 . 1 1 87 87 THR N N 15 121.41 0.02 . 1 . . . . A 87 THR N . 30694 1 171 . 1 1 88 88 LYS H H 1 8.454 0.001 . 1 . . . . A 88 LYS H . 30694 1 172 . 1 1 88 88 LYS N N 15 124.13 0.02 . 1 . . . . A 88 LYS N . 30694 1 173 . 1 1 89 89 SER H H 1 8.079 0.001 . 1 . . . . A 89 SER H . 30694 1 174 . 1 1 89 89 SER N N 15 114.35 0.02 . 1 . . . . A 89 SER N . 30694 1 175 . 1 1 90 90 PHE H H 1 7.437 0.001 . 1 . . . . A 90 PHE H . 30694 1 176 . 1 1 90 90 PHE N N 15 124.66 0.02 . 1 . . . . A 90 PHE N . 30694 1 177 . 1 1 91 91 GLU H H 1 8.454 0.001 . 1 . . . . A 91 GLU H . 30694 1 178 . 1 1 91 91 GLU N N 15 121.78 0.02 . 1 . . . . A 91 GLU N . 30694 1 179 . 1 1 92 92 ASP H H 1 8.509 0.001 . 1 . . . . A 92 ASP H . 30694 1 180 . 1 1 92 92 ASP N N 15 116.97 0.02 . 1 . . . . A 92 ASP N . 30694 1 181 . 1 1 93 93 ILE H H 1 7.608 0.001 . 1 . . . . A 93 ILE H . 30694 1 182 . 1 1 93 93 ILE N N 15 120.56 0.02 . 1 . . . . A 93 ILE N . 30694 1 183 . 1 1 94 94 HIS H H 1 7.676 0.001 . 1 . . . . A 94 HIS H . 30694 1 184 . 1 1 94 94 HIS N N 15 117.03 0.02 . 1 . . . . A 94 HIS N . 30694 1 185 . 1 1 95 95 HIS H H 1 7.226 0.001 . 1 . . . . A 95 HIS H . 30694 1 186 . 1 1 95 95 HIS N N 15 117.19 0.02 . 1 . . . . A 95 HIS N . 30694 1 187 . 1 1 96 96 TYR H H 1 7.676 0.001 . 1 . . . . A 96 TYR H . 30694 1 188 . 1 1 96 96 TYR N N 15 118.69 0.02 . 1 . . . . A 96 TYR N . 30694 1 189 . 1 1 97 97 ARG H H 1 8.529 0.001 . 1 . . . . A 97 ARG H . 30694 1 190 . 1 1 97 97 ARG N N 15 118.81 0.02 . 1 . . . . A 97 ARG N . 30694 1 191 . 1 1 98 98 GLU H H 1 7.963 0.001 . 1 . . . . A 98 GLU H . 30694 1 192 . 1 1 98 98 GLU N N 15 117.69 0.02 . 1 . . . . A 98 GLU N . 30694 1 193 . 1 1 99 99 GLN H H 1 7.826 0.001 . 1 . . . . A 99 GLN H . 30694 1 194 . 1 1 99 99 GLN N N 15 119.38 0.02 . 1 . . . . A 99 GLN N . 30694 1 195 . 1 1 100 100 ILE H H 1 7.792 0.001 . 1 . . . . A 100 ILE H . 30694 1 196 . 1 1 100 100 ILE N N 15 119.94 0.02 . 1 . . . . A 100 ILE N . 30694 1 197 . 1 1 101 101 LYS H H 1 7.854 0.001 . 1 . . . . A 101 LYS H . 30694 1 198 . 1 1 101 101 LYS N N 15 117.47 0.02 . 1 . . . . A 101 LYS N . 30694 1 199 . 1 1 102 102 ARG H H 1 7.772 0.001 . 1 . . . . A 102 ARG H . 30694 1 200 . 1 1 102 102 ARG N N 15 117.66 0.02 . 1 . . . . A 102 ARG N . 30694 1 201 . 1 1 103 103 VAL H H 1 8.052 0.001 . 1 . . . . A 103 VAL H . 30694 1 202 . 1 1 103 103 VAL N N 15 118.16 0.02 . 1 . . . . A 103 VAL N . 30694 1 203 . 1 1 104 104 LYS H H 1 8.024 0.001 . 1 . . . . A 104 LYS H . 30694 1 204 . 1 1 104 104 LYS N N 15 116.78 0.02 . 1 . . . . A 104 LYS N . 30694 1 205 . 1 1 105 105 ASP H H 1 7.997 0.001 . 1 . . . . A 105 ASP H . 30694 1 206 . 1 1 105 105 ASP N N 15 120.75 0.02 . 1 . . . . A 105 ASP N . 30694 1 207 . 1 1 106 106 SER H H 1 7.567 0.001 . 1 . . . . A 106 SER H . 30694 1 208 . 1 1 106 106 SER N N 15 109.25 0.02 . 1 . . . . A 106 SER N . 30694 1 209 . 1 1 107 107 GLU H H 1 8.434 0.001 . 1 . . . . A 107 GLU H . 30694 1 210 . 1 1 107 107 GLU N N 15 121.28 0.02 . 1 . . . . A 107 GLU N . 30694 1 211 . 1 1 108 108 ASP H H 1 8.400 0.001 . 1 . . . . A 108 ASP H . 30694 1 212 . 1 1 108 108 ASP N N 15 120.88 0.02 . 1 . . . . A 108 ASP N . 30694 1 213 . 1 1 109 109 VAL H H 1 7.628 0.001 . 1 . . . . A 109 VAL H . 30694 1 214 . 1 1 109 109 VAL N N 15 122.35 0.02 . 1 . . . . A 109 VAL N . 30694 1 215 . 1 1 111 111 MET H H 1 8.229 0.001 . 1 . . . . A 111 MET H . 30694 1 216 . 1 1 111 111 MET N N 15 123.03 0.02 . 1 . . . . A 111 MET N . 30694 1 217 . 1 1 112 112 VAL H H 1 8.031 0.001 . 1 . . . . A 112 VAL H . 30694 1 218 . 1 1 112 112 VAL N N 15 117.72 0.02 . 1 . . . . A 112 VAL N . 30694 1 219 . 1 1 113 113 LEU H H 1 8.959 0.001 . 1 . . . . A 113 LEU H . 30694 1 220 . 1 1 113 113 LEU N N 15 128.66 0.02 . 1 . . . . A 113 LEU N . 30694 1 221 . 1 1 114 114 VAL H H 1 9.232 0.001 . 1 . . . . A 114 VAL H . 30694 1 222 . 1 1 114 114 VAL N N 15 128.22 0.02 . 1 . . . . A 114 VAL N . 30694 1 223 . 1 1 115 115 GLY H H 1 8.250 0.001 . 1 . . . . A 115 GLY H . 30694 1 224 . 1 1 115 115 GLY N N 15 113.50 0.02 . 1 . . . . A 115 GLY N . 30694 1 225 . 1 1 116 116 ASN H H 1 8.809 0.001 . 1 . . . . A 116 ASN H . 30694 1 226 . 1 1 116 116 ASN N N 15 121.47 0.02 . 1 . . . . A 116 ASN N . 30694 1 227 . 1 1 118 118 CYS H H 1 8.700 0.001 . 1 . . . . A 118 CYS H . 30694 1 228 . 1 1 118 118 CYS N N 15 114.03 0.02 . 1 . . . . A 118 CYS N . 30694 1 229 . 1 1 119 119 ASP H H 1 8.611 0.001 . 1 . . . . A 119 ASP H . 30694 1 230 . 1 1 119 119 ASP N N 15 116.88 0.02 . 1 . . . . A 119 ASP N . 30694 1 231 . 1 1 120 120 LEU H H 1 7.833 0.001 . 1 . . . . A 120 LEU H . 30694 1 232 . 1 1 120 120 LEU N N 15 121.60 0.02 . 1 . . . . A 120 LEU N . 30694 1 233 . 1 1 122 122 SER H H 1 7.280 0.001 . 1 . . . . A 122 SER H . 30694 1 234 . 1 1 122 122 SER N N 15 113.13 0.02 . 1 . . . . A 122 SER N . 30694 1 235 . 1 1 123 123 ARG H H 1 7.895 0.001 . 1 . . . . A 123 ARG H . 30694 1 236 . 1 1 123 123 ARG N N 15 120.13 0.02 . 1 . . . . A 123 ARG N . 30694 1 237 . 1 1 124 124 THR H H 1 9.069 0.001 . 1 . . . . A 124 THR H . 30694 1 238 . 1 1 124 124 THR N N 15 114.19 0.02 . 1 . . . . A 124 THR N . 30694 1 239 . 1 1 125 125 VAL H H 1 7.574 0.001 . 1 . . . . A 125 VAL H . 30694 1 240 . 1 1 125 125 VAL N N 15 124.22 0.02 . 1 . . . . A 125 VAL N . 30694 1 241 . 1 1 126 126 ASP H H 1 8.618 0.001 . 1 . . . . A 126 ASP H . 30694 1 242 . 1 1 126 126 ASP N N 15 128.47 0.02 . 1 . . . . A 126 ASP N . 30694 1 243 . 1 1 127 127 THR H H 1 8.748 0.001 . 1 . . . . A 127 THR H . 30694 1 244 . 1 1 127 127 THR N N 15 121.41 0.02 . 1 . . . . A 127 THR N . 30694 1 245 . 1 1 128 128 LYS H H 1 8.407 0.001 . 1 . . . . A 128 LYS H . 30694 1 246 . 1 1 128 128 LYS N N 15 120.38 0.02 . 1 . . . . A 128 LYS N . 30694 1 247 . 1 1 129 129 GLN H H 1 7.362 0.001 . 1 . . . . A 129 GLN H . 30694 1 248 . 1 1 129 129 GLN N N 15 117.53 0.02 . 1 . . . . A 129 GLN N . 30694 1 249 . 1 1 130 130 ALA H H 1 7.130 0.001 . 1 . . . . A 130 ALA H . 30694 1 250 . 1 1 130 130 ALA N N 15 122.41 0.02 . 1 . . . . A 130 ALA N . 30694 1 251 . 1 1 131 131 GLN H H 1 8.448 0.001 . 1 . . . . A 131 GLN H . 30694 1 252 . 1 1 131 131 GLN N N 15 117.81 0.02 . 1 . . . . A 131 GLN N . 30694 1 253 . 1 1 132 132 ASP H H 1 8.543 0.001 . 1 . . . . A 132 ASP H . 30694 1 254 . 1 1 132 132 ASP N N 15 120.38 0.02 . 1 . . . . A 132 ASP N . 30694 1 255 . 1 1 133 133 LEU H H 1 7.553 0.001 . 1 . . . . A 133 LEU H . 30694 1 256 . 1 1 133 133 LEU N N 15 123.60 0.02 . 1 . . . . A 133 LEU N . 30694 1 257 . 1 1 134 134 ALA H H 1 8.279 0.001 . 1 . . . . A 134 ALA H . 30694 1 258 . 1 1 134 134 ALA N N 15 121.60 0.02 . 1 . . . . A 134 ALA N . 30694 1 259 . 1 1 135 135 ARG H H 1 8.488 0.001 . 1 . . . . A 135 ARG H . 30694 1 260 . 1 1 135 135 ARG N N 15 118.22 0.02 . 1 . . . . A 135 ARG N . 30694 1 261 . 1 1 136 136 SER H H 1 7.963 0.001 . 1 . . . . A 136 SER H . 30694 1 262 . 1 1 136 136 SER N N 15 117.69 0.02 . 1 . . . . A 136 SER N . 30694 1 263 . 1 1 137 137 TYR H H 1 7.615 0.001 . 1 . . . . A 137 TYR H . 30694 1 264 . 1 1 137 137 TYR N N 15 119.85 0.02 . 1 . . . . A 137 TYR N . 30694 1 265 . 1 1 138 138 GLY H H 1 8.311 0.001 . 1 . . . . A 138 GLY H . 30694 1 266 . 1 1 138 138 GLY N N 15 110.88 0.02 . 1 . . . . A 138 GLY N . 30694 1 267 . 1 1 139 139 ILE H H 1 8.058 0.001 . 1 . . . . A 139 ILE H . 30694 1 268 . 1 1 139 139 ILE N N 15 113.03 0.02 . 1 . . . . A 139 ILE N . 30694 1 269 . 1 1 141 141 PHE H H 1 8.304 0.001 . 1 . . . . A 141 PHE H . 30694 1 270 . 1 1 141 141 PHE N N 15 120.13 0.02 . 1 . . . . A 141 PHE N . 30694 1 271 . 1 1 142 142 ILE H H 1 8.427 0.001 . 1 . . . . A 142 ILE H . 30694 1 272 . 1 1 142 142 ILE N N 15 129.91 0.02 . 1 . . . . A 142 ILE N . 30694 1 273 . 1 1 143 143 GLU H H 1 7.799 0.001 . 1 . . . . A 143 GLU H . 30694 1 274 . 1 1 143 143 GLU N N 15 125.13 0.02 . 1 . . . . A 143 GLU N . 30694 1 275 . 1 1 144 144 THR H H 1 8.796 0.001 . 1 . . . . A 144 THR H . 30694 1 276 . 1 1 144 144 THR N N 15 112.13 0.02 . 1 . . . . A 144 THR N . 30694 1 277 . 1 1 145 145 SER H H 1 8.796 0.001 . 1 . . . . A 145 SER H . 30694 1 278 . 1 1 145 145 SER N N 15 112.47 0.02 . 1 . . . . A 145 SER N . 30694 1 279 . 1 1 146 146 ALA H H 1 9.171 0.001 . 1 . . . . A 146 ALA H . 30694 1 280 . 1 1 146 146 ALA N N 15 132.47 0.02 . 1 . . . . A 146 ALA N . 30694 1 281 . 1 1 147 147 LYS H H 1 7.028 0.001 . 1 . . . . A 147 LYS H . 30694 1 282 . 1 1 147 147 LYS N N 15 116.19 0.02 . 1 . . . . A 147 LYS N . 30694 1 283 . 1 1 148 148 THR H H 1 7.710 0.001 . 1 . . . . A 148 THR H . 30694 1 284 . 1 1 148 148 THR N N 15 106.41 0.02 . 1 . . . . A 148 THR N . 30694 1 285 . 1 1 149 149 ARG H H 1 7.826 0.001 . 1 . . . . A 149 ARG H . 30694 1 286 . 1 1 149 149 ARG N N 15 119.38 0.02 . 1 . . . . A 149 ARG N . 30694 1 287 . 1 1 150 150 GLN H H 1 7.820 0.001 . 1 . . . . A 150 GLN H . 30694 1 288 . 1 1 150 150 GLN N N 15 124.28 0.02 . 1 . . . . A 150 GLN N . 30694 1 289 . 1 1 151 151 GLY H H 1 8.932 0.001 . 1 . . . . A 151 GLY H . 30694 1 290 . 1 1 151 151 GLY N N 15 115.38 0.02 . 1 . . . . A 151 GLY N . 30694 1 291 . 1 1 152 152 VAL H H 1 7.041 0.001 . 1 . . . . A 152 VAL H . 30694 1 292 . 1 1 152 152 VAL N N 15 120.53 0.02 . 1 . . . . A 152 VAL N . 30694 1 293 . 1 1 153 153 ASP H H 1 7.949 0.001 . 1 . . . . A 153 ASP H . 30694 1 294 . 1 1 153 153 ASP N N 15 116.97 0.02 . 1 . . . . A 153 ASP N . 30694 1 295 . 1 1 154 154 ASP H H 1 8.052 0.001 . 1 . . . . A 154 ASP H . 30694 1 296 . 1 1 154 154 ASP N N 15 116.19 0.02 . 1 . . . . A 154 ASP N . 30694 1 297 . 1 1 155 155 ALA H H 1 8.625 0.001 . 1 . . . . A 155 ALA H . 30694 1 298 . 1 1 155 155 ALA N N 15 124.91 0.02 . 1 . . . . A 155 ALA N . 30694 1 299 . 1 1 156 156 PHE H H 1 7.192 0.001 . 1 . . . . A 156 PHE H . 30694 1 300 . 1 1 156 156 PHE N N 15 112.78 0.02 . 1 . . . . A 156 PHE N . 30694 1 301 . 1 1 157 157 TYR H H 1 9.533 0.001 . 1 . . . . A 157 TYR H . 30694 1 302 . 1 1 157 157 TYR N N 15 119.44 0.02 . 1 . . . . A 157 TYR N . 30694 1 303 . 1 1 158 158 THR H H 1 8.618 0.001 . 1 . . . . A 158 THR H . 30694 1 304 . 1 1 158 158 THR N N 15 116.38 0.02 . 1 . . . . A 158 THR N . 30694 1 305 . 1 1 159 159 LEU H H 1 7.246 0.001 . 1 . . . . A 159 LEU H . 30694 1 306 . 1 1 159 159 LEU N N 15 121.75 0.02 . 1 . . . . A 159 LEU N . 30694 1 307 . 1 1 160 160 VAL H H 1 7.594 0.001 . 1 . . . . A 160 VAL H . 30694 1 308 . 1 1 160 160 VAL N N 15 119.25 0.02 . 1 . . . . A 160 VAL N . 30694 1 309 . 1 1 161 161 ARG H H 1 8.168 0.001 . 1 . . . . A 161 ARG H . 30694 1 310 . 1 1 161 161 ARG N N 15 118.81 0.02 . 1 . . . . A 161 ARG N . 30694 1 311 . 1 1 162 162 GLU H H 1 8.120 0.001 . 1 . . . . A 162 GLU H . 30694 1 312 . 1 1 162 162 GLU N N 15 118.31 0.02 . 1 . . . . A 162 GLU N . 30694 1 313 . 1 1 163 163 ILE H H 1 8.120 0.001 . 1 . . . . A 163 ILE H . 30694 1 314 . 1 1 163 163 ILE N N 15 122.44 0.02 . 1 . . . . A 163 ILE N . 30694 1 315 . 1 1 164 164 ARG H H 1 8.147 0.001 . 1 . . . . A 164 ARG H . 30694 1 316 . 1 1 164 164 ARG N N 15 117.75 0.02 . 1 . . . . A 164 ARG N . 30694 1 317 . 1 1 165 165 LYS H H 1 7.369 0.001 . 1 . . . . A 165 LYS H . 30694 1 318 . 1 1 165 165 LYS N N 15 116.94 0.02 . 1 . . . . A 165 LYS N . 30694 1 319 . 1 1 166 166 HIS H H 1 7.676 0.001 . 1 . . . . A 166 HIS H . 30694 1 320 . 1 1 166 166 HIS N N 15 124.47 0.02 . 1 . . . . A 166 HIS N . 30694 1 stop_ save_