data_30734 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30734 _Entry.Title ; NMR-driven structure of KRAS4B-GTP homodimer on a lipid bilayer nanodisc ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-03-10 _Entry.Accession_date 2020-03-10 _Entry.Last_release_date 2020-04-08 _Entry.Original_release_date 2020-04-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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' 30734 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 K. Lee K. . . . 30734 2 Z. Fang Z. . . . 30734 3 M. Enomoto M. . . . 30734 4 G. Gasmi-Seabrook G. M. . . 30734 5 L. Zheng L. . . . 30734 6 C. Marshall C. B. . . 30734 7 M. Ikura M. . . . 30734 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID GTPase . 30734 ONCOPROTEIN . 30734 nanodisc . 30734 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30734 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 31 30734 '15N chemical shifts' 15 30734 '1H chemical shifts' 108 30734 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 . . 2020-04-08 . original BMRB . 30734 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6W4E . 30734 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30734 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32227412 _Citation.DOI 10.1002/anie.202001758 _Citation.Full_citation . _Citation.Title ; Two Distinct Structures of Membrane-associated Homodimers of GTP- and GDP-bound KRAS4B Revealed by Paramagnetic Relaxation Enhancement. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM ACIEAY _Citation.Journal_ISSN 1521-3773 _Citation.Journal_CSD 0179 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2020 _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 K. Lee K. Y. . . 30734 1 2 Z. Fang Z. . . . 30734 1 3 M. Enomoto M. . . . 30734 1 4 G. Seabrook G. G. . . 30734 1 5 L. Zheng L. . . . 30734 1 6 S. Koide S. . . . 30734 1 7 M. Ikura M. . . . 30734 1 8 C. Marshall C. B. . . 30734 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30734 _Assembly.ID 1 _Assembly.Name 'Apolipoprotein A-I, 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' 1 $entity_1 A A . . . . . . . 30734 1 2 'entity_1, 2' 1 $entity_1 B D . . . . . . . 30734 1 3 'entity_2, 1' 2 $entity_2 C D . . . . . . . 30734 1 4 'entity_2, 2' 2 $entity_2 D C . . . . . . . 30734 1 5 'entity_3, 1' 3 $entity_PCW AA D . . . . . . . 30734 1 6 'entity_3, 2' 3 $entity_PCW BA D . . . . . . . 30734 1 7 'entity_3, 3' 3 $entity_PCW AB D . . . . . . . 30734 1 8 'entity_3, 4' 3 $entity_PCW CA C . . . . . . . 30734 1 9 'entity_3, 5' 3 $entity_PCW AC C . . . . . . . 30734 1 10 'entity_3, 6' 3 $entity_PCW E C . . . . . . . 30734 1 11 'entity_3, 7' 3 $entity_PCW DA C . . . . . . . 30734 1 12 'entity_3, 8' 3 $entity_PCW BC C . . . . . . . 30734 1 13 'entity_3, 9' 3 $entity_PCW F C . . . . . . . 30734 1 14 'entity_3, 10' 3 $entity_PCW EA C . . . . . . . 30734 1 15 'entity_3, 11' 3 $entity_PCW CC C . . . . . . . 30734 1 16 'entity_3, 12' 3 $entity_PCW G C . . . . . . . 30734 1 17 'entity_3, 13' 3 $entity_PCW FA C . . . . . . . 30734 1 18 'entity_3, 14' 3 $entity_PCW H C . . . . . . . 30734 1 19 'entity_3, 15' 3 $entity_PCW GA C . . . . . . . 30734 1 20 'entity_3, 16' 3 $entity_PCW I C . . . . . . . 30734 1 21 'entity_3, 17' 3 $entity_PCW HA C . . . . . . . 30734 1 22 'entity_3, 18' 3 $entity_PCW J C . . . . . . . 30734 1 23 'entity_3, 19' 3 $entity_PCW IA C . . . . . . . 30734 1 24 'entity_3, 20' 3 $entity_PCW GC C . . . . . . . 30734 1 25 'entity_3, 21' 3 $entity_PCW K C . . . . . . . 30734 1 26 'entity_3, 22' 3 $entity_PCW JA C . . . . . . . 30734 1 27 'entity_3, 23' 3 $entity_PCW IB C . . . . . . . 30734 1 28 'entity_3, 24' 3 $entity_PCW HC C . . . . . . . 30734 1 29 'entity_3, 25' 3 $entity_PCW L C . . . . . . . 30734 1 30 'entity_3, 26' 3 $entity_PCW KA C . . . . . . . 30734 1 31 'entity_3, 27' 3 $entity_PCW JB C . . . . . . . 30734 1 32 'entity_3, 28' 3 $entity_PCW M C . . . . . . . 30734 1 33 'entity_3, 29' 3 $entity_PCW LA C . . . . . . . 30734 1 34 'entity_3, 30' 3 $entity_PCW KB C . . . . . . . 30734 1 35 'entity_3, 31' 3 $entity_PCW N B . . . . . . . 30734 1 36 'entity_3, 32' 3 $entity_PCW MA B . . . . . . . 30734 1 37 'entity_3, 33' 3 $entity_PCW LB B . . . . . . . 30734 1 38 'entity_3, 34' 3 $entity_PCW O B . . . . . . . 30734 1 39 'entity_3, 35' 3 $entity_PCW NA B . . . . . . . 30734 1 40 'entity_3, 36' 3 $entity_PCW MB B . . . . . . . 30734 1 41 'entity_3, 37' 3 $entity_PCW P B . . . . . . . 30734 1 42 'entity_3, 38' 3 $entity_PCW OA B . . . . . . . 30734 1 43 'entity_3, 39' 3 $entity_PCW NB B . . . . . . . 30734 1 44 'entity_3, 40' 3 $entity_PCW Q B . . . . . . . 30734 1 45 'entity_3, 41' 3 $entity_PCW PA B . . . . . . . 30734 1 46 'entity_3, 42' 3 $entity_PCW R B . . . . . . . 30734 1 47 'entity_3, 43' 3 $entity_PCW QA B . . . . . . . 30734 1 48 'entity_3, 44' 3 $entity_PCW RA B . . . . . . . 30734 1 49 'entity_3, 45' 3 $entity_PCW SA C . . . . . . . 30734 1 50 'entity_3, 46' 3 $entity_PCW U C . . . . . . . 30734 1 51 'entity_3, 47' 3 $entity_PCW TA C . . . . . . . 30734 1 52 'entity_3, 48' 3 $entity_PCW V C . . . . . . . 30734 1 53 'entity_3, 49' 3 $entity_PCW UA C . . . . . . . 30734 1 54 'entity_3, 50' 3 $entity_PCW TB C . . . . . . . 30734 1 55 'entity_3, 51' 3 $entity_PCW W C . . . . . . . 30734 1 56 'entity_3, 52' 3 $entity_PCW VA C . . . . . . . 30734 1 57 'entity_3, 53' 3 $entity_PCW UB C . . . . . . . 30734 1 58 'entity_3, 54' 3 $entity_PCW X C . . . . . . . 30734 1 59 'entity_3, 55' 3 $entity_PCW WA C . . . . . . . 30734 1 60 'entity_3, 56' 3 $entity_PCW VB C . . . . . . . 30734 1 61 'entity_3, 57' 3 $entity_PCW Y C . . . . . . . 30734 1 62 'entity_3, 58' 3 $entity_PCW XA C . . . . . . . 30734 1 63 'entity_3, 59' 3 $entity_PCW WB C . . . . . . . 30734 1 64 'entity_3, 60' 3 $entity_PCW YA C . . . . . . . 30734 1 65 'entity_3, 61' 3 $entity_PCW XB C . . . . . . . 30734 1 66 'entity_3, 62' 3 $entity_PCW ZA C . . . . . . . 30734 1 67 'entity_3, 63' 3 $entity_PCW YB C . . . . . . . 30734 1 68 'entity_3, 64' 3 $entity_PCW ZB C . . . . . . . 30734 1 69 'entity_4, 1' 4 $entity_17F BB C . . . . . . . 30734 1 70 'entity_4, 2' 4 $entity_17F CB C . . . . . . . 30734 1 71 'entity_4, 3' 4 $entity_17F DB C . . . . . . . 30734 1 72 'entity_4, 4' 4 $entity_17F EB C . . . . . . . 30734 1 73 'entity_4, 5' 4 $entity_17F DC C . . . . . . . 30734 1 74 'entity_4, 6' 4 $entity_17F FB C . . . . . . . 30734 1 75 'entity_4, 7' 4 $entity_17F EC C . . . . . . . 30734 1 76 'entity_4, 8' 4 $entity_17F FC C . . . . . . . 30734 1 77 'entity_4, 9' 4 $entity_17F IC C . . . . . . . 30734 1 78 'entity_4, 10' 4 $entity_17F JC C . . . . . . . 30734 1 79 'entity_4, 11' 4 $entity_17F OB B . . . . . . . 30734 1 80 'entity_4, 12' 4 $entity_17F PB B . . . . . . . 30734 1 81 'entity_4, 13' 4 $entity_17F S B . . . . . . . 30734 1 82 'entity_4, 14' 4 $entity_17F QB B . . . . . . . 30734 1 83 'entity_4, 15' 4 $entity_17F T C . . . . . . . 30734 1 84 'entity_4, 16' 4 $entity_17F Z C . . . . . . . 30734 1 85 'entity_5, 1' 5 $entity_GSP GB C . . . . . . . 30734 1 86 'entity_5, 2' 5 $entity_GSP RB C . . . . . . . 30734 1 87 'entity_6, 1' 6 $entity_MG HB C . . . . . . . 30734 1 88 'entity_6, 2' 6 $entity_MG SB C . . . . . . . 30734 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30734 _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,D _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPLKLLDNWDSVTSTFSKLR EQLGPVTQEFWDNLEKETEG LRQEMSKDLEEVKAKVQPYL DDFQKKWQEEMELYRQKVEP LRAELQEGARQKLHELQEKL SPLGEEMRDRARAHVDALRT HLAPYSDELRQRLAARLEAL KENGGARLAEYHAKATEHLS TLSEKAKPALEDLRQGLLPV LESFKVSFLSALEEYTKKLN ; _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 200 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 23234.295 _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 ApoA-I common 30734 1 'Apolipoprotein A1' common 30734 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 . GLY . 30734 1 2 . PRO . 30734 1 3 . LEU . 30734 1 4 . LYS . 30734 1 5 . LEU . 30734 1 6 . LEU . 30734 1 7 . ASP . 30734 1 8 . ASN . 30734 1 9 . TRP . 30734 1 10 . ASP . 30734 1 11 . SER . 30734 1 12 . VAL . 30734 1 13 . THR . 30734 1 14 . SER . 30734 1 15 . THR . 30734 1 16 . PHE . 30734 1 17 . SER . 30734 1 18 . LYS . 30734 1 19 . LEU . 30734 1 20 . ARG . 30734 1 21 . GLU . 30734 1 22 . GLN . 30734 1 23 . LEU . 30734 1 24 . GLY . 30734 1 25 . PRO . 30734 1 26 . VAL . 30734 1 27 . THR . 30734 1 28 . GLN . 30734 1 29 . GLU . 30734 1 30 . PHE . 30734 1 31 . TRP . 30734 1 32 . ASP . 30734 1 33 . ASN . 30734 1 34 . LEU . 30734 1 35 . GLU . 30734 1 36 . LYS . 30734 1 37 . GLU . 30734 1 38 . THR . 30734 1 39 . GLU . 30734 1 40 . GLY . 30734 1 41 . LEU . 30734 1 42 . ARG . 30734 1 43 . GLN . 30734 1 44 . GLU . 30734 1 45 . MET . 30734 1 46 . SER . 30734 1 47 . LYS . 30734 1 48 . ASP . 30734 1 49 . LEU . 30734 1 50 . GLU . 30734 1 51 . GLU . 30734 1 52 . VAL . 30734 1 53 . LYS . 30734 1 54 . ALA . 30734 1 55 . LYS . 30734 1 56 . VAL . 30734 1 57 . GLN . 30734 1 58 . PRO . 30734 1 59 . TYR . 30734 1 60 . LEU . 30734 1 61 . ASP . 30734 1 62 . ASP . 30734 1 63 . PHE . 30734 1 64 . GLN . 30734 1 65 . LYS . 30734 1 66 . LYS . 30734 1 67 . TRP . 30734 1 68 . GLN . 30734 1 69 . GLU . 30734 1 70 . GLU . 30734 1 71 . MET . 30734 1 72 . GLU . 30734 1 73 . LEU . 30734 1 74 . TYR . 30734 1 75 . ARG . 30734 1 76 . GLN . 30734 1 77 . LYS . 30734 1 78 . VAL . 30734 1 79 . GLU . 30734 1 80 . PRO . 30734 1 81 . LEU . 30734 1 82 . ARG . 30734 1 83 . ALA . 30734 1 84 . GLU . 30734 1 85 . LEU . 30734 1 86 . GLN . 30734 1 87 . GLU . 30734 1 88 . GLY . 30734 1 89 . ALA . 30734 1 90 . ARG . 30734 1 91 . GLN . 30734 1 92 . LYS . 30734 1 93 . LEU . 30734 1 94 . HIS . 30734 1 95 . GLU . 30734 1 96 . LEU . 30734 1 97 . GLN . 30734 1 98 . GLU . 30734 1 99 . LYS . 30734 1 100 . LEU . 30734 1 101 . SER . 30734 1 102 . PRO . 30734 1 103 . LEU . 30734 1 104 . GLY . 30734 1 105 . GLU . 30734 1 106 . GLU . 30734 1 107 . MET . 30734 1 108 . ARG . 30734 1 109 . ASP . 30734 1 110 . ARG . 30734 1 111 . ALA . 30734 1 112 . ARG . 30734 1 113 . ALA . 30734 1 114 . HIS . 30734 1 115 . VAL . 30734 1 116 . ASP . 30734 1 117 . ALA . 30734 1 118 . LEU . 30734 1 119 . ARG . 30734 1 120 . THR . 30734 1 121 . HIS . 30734 1 122 . LEU . 30734 1 123 . ALA . 30734 1 124 . PRO . 30734 1 125 . TYR . 30734 1 126 . SER . 30734 1 127 . ASP . 30734 1 128 . GLU . 30734 1 129 . LEU . 30734 1 130 . ARG . 30734 1 131 . GLN . 30734 1 132 . ARG . 30734 1 133 . LEU . 30734 1 134 . ALA . 30734 1 135 . ALA . 30734 1 136 . ARG . 30734 1 137 . LEU . 30734 1 138 . GLU . 30734 1 139 . ALA . 30734 1 140 . LEU . 30734 1 141 . LYS . 30734 1 142 . GLU . 30734 1 143 . ASN . 30734 1 144 . GLY . 30734 1 145 . GLY . 30734 1 146 . ALA . 30734 1 147 . ARG . 30734 1 148 . LEU . 30734 1 149 . ALA . 30734 1 150 . GLU . 30734 1 151 . TYR . 30734 1 152 . HIS . 30734 1 153 . ALA . 30734 1 154 . LYS . 30734 1 155 . ALA . 30734 1 156 . THR . 30734 1 157 . GLU . 30734 1 158 . HIS . 30734 1 159 . LEU . 30734 1 160 . SER . 30734 1 161 . THR . 30734 1 162 . LEU . 30734 1 163 . SER . 30734 1 164 . GLU . 30734 1 165 . LYS . 30734 1 166 . ALA . 30734 1 167 . LYS . 30734 1 168 . PRO . 30734 1 169 . ALA . 30734 1 170 . LEU . 30734 1 171 . GLU . 30734 1 172 . ASP . 30734 1 173 . LEU . 30734 1 174 . ARG . 30734 1 175 . GLN . 30734 1 176 . GLY . 30734 1 177 . LEU . 30734 1 178 . LEU . 30734 1 179 . PRO . 30734 1 180 . VAL . 30734 1 181 . LEU . 30734 1 182 . GLU . 30734 1 183 . SER . 30734 1 184 . PHE . 30734 1 185 . LYS . 30734 1 186 . VAL . 30734 1 187 . SER . 30734 1 188 . PHE . 30734 1 189 . LEU . 30734 1 190 . SER . 30734 1 191 . ALA . 30734 1 192 . LEU . 30734 1 193 . GLU . 30734 1 194 . GLU . 30734 1 195 . TYR . 30734 1 196 . THR . 30734 1 197 . LYS . 30734 1 198 . LYS . 30734 1 199 . LEU . 30734 1 200 . ASN . 30734 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 . GLY 1 1 30734 1 . PRO 2 2 30734 1 . LEU 3 3 30734 1 . LYS 4 4 30734 1 . LEU 5 5 30734 1 . LEU 6 6 30734 1 . ASP 7 7 30734 1 . ASN 8 8 30734 1 . TRP 9 9 30734 1 . ASP 10 10 30734 1 . SER 11 11 30734 1 . VAL 12 12 30734 1 . THR 13 13 30734 1 . SER 14 14 30734 1 . THR 15 15 30734 1 . PHE 16 16 30734 1 . SER 17 17 30734 1 . LYS 18 18 30734 1 . LEU 19 19 30734 1 . ARG 20 20 30734 1 . GLU 21 21 30734 1 . GLN 22 22 30734 1 . LEU 23 23 30734 1 . GLY 24 24 30734 1 . PRO 25 25 30734 1 . VAL 26 26 30734 1 . THR 27 27 30734 1 . GLN 28 28 30734 1 . GLU 29 29 30734 1 . PHE 30 30 30734 1 . TRP 31 31 30734 1 . ASP 32 32 30734 1 . ASN 33 33 30734 1 . LEU 34 34 30734 1 . GLU 35 35 30734 1 . LYS 36 36 30734 1 . GLU 37 37 30734 1 . THR 38 38 30734 1 . GLU 39 39 30734 1 . GLY 40 40 30734 1 . LEU 41 41 30734 1 . ARG 42 42 30734 1 . GLN 43 43 30734 1 . GLU 44 44 30734 1 . MET 45 45 30734 1 . SER 46 46 30734 1 . LYS 47 47 30734 1 . ASP 48 48 30734 1 . LEU 49 49 30734 1 . GLU 50 50 30734 1 . GLU 51 51 30734 1 . VAL 52 52 30734 1 . LYS 53 53 30734 1 . ALA 54 54 30734 1 . LYS 55 55 30734 1 . VAL 56 56 30734 1 . GLN 57 57 30734 1 . PRO 58 58 30734 1 . TYR 59 59 30734 1 . LEU 60 60 30734 1 . ASP 61 61 30734 1 . ASP 62 62 30734 1 . PHE 63 63 30734 1 . GLN 64 64 30734 1 . LYS 65 65 30734 1 . LYS 66 66 30734 1 . TRP 67 67 30734 1 . GLN 68 68 30734 1 . GLU 69 69 30734 1 . GLU 70 70 30734 1 . MET 71 71 30734 1 . GLU 72 72 30734 1 . LEU 73 73 30734 1 . TYR 74 74 30734 1 . ARG 75 75 30734 1 . GLN 76 76 30734 1 . LYS 77 77 30734 1 . VAL 78 78 30734 1 . GLU 79 79 30734 1 . PRO 80 80 30734 1 . LEU 81 81 30734 1 . ARG 82 82 30734 1 . ALA 83 83 30734 1 . GLU 84 84 30734 1 . LEU 85 85 30734 1 . GLN 86 86 30734 1 . GLU 87 87 30734 1 . GLY 88 88 30734 1 . ALA 89 89 30734 1 . ARG 90 90 30734 1 . GLN 91 91 30734 1 . LYS 92 92 30734 1 . LEU 93 93 30734 1 . HIS 94 94 30734 1 . GLU 95 95 30734 1 . LEU 96 96 30734 1 . GLN 97 97 30734 1 . GLU 98 98 30734 1 . LYS 99 99 30734 1 . LEU 100 100 30734 1 . SER 101 101 30734 1 . PRO 102 102 30734 1 . LEU 103 103 30734 1 . GLY 104 104 30734 1 . GLU 105 105 30734 1 . GLU 106 106 30734 1 . MET 107 107 30734 1 . ARG 108 108 30734 1 . ASP 109 109 30734 1 . ARG 110 110 30734 1 . ALA 111 111 30734 1 . ARG 112 112 30734 1 . ALA 113 113 30734 1 . HIS 114 114 30734 1 . VAL 115 115 30734 1 . ASP 116 116 30734 1 . ALA 117 117 30734 1 . LEU 118 118 30734 1 . ARG 119 119 30734 1 . THR 120 120 30734 1 . HIS 121 121 30734 1 . LEU 122 122 30734 1 . ALA 123 123 30734 1 . PRO 124 124 30734 1 . TYR 125 125 30734 1 . SER 126 126 30734 1 . ASP 127 127 30734 1 . GLU 128 128 30734 1 . LEU 129 129 30734 1 . ARG 130 130 30734 1 . GLN 131 131 30734 1 . ARG 132 132 30734 1 . LEU 133 133 30734 1 . ALA 134 134 30734 1 . ALA 135 135 30734 1 . ARG 136 136 30734 1 . LEU 137 137 30734 1 . GLU 138 138 30734 1 . ALA 139 139 30734 1 . LEU 140 140 30734 1 . LYS 141 141 30734 1 . GLU 142 142 30734 1 . ASN 143 143 30734 1 . GLY 144 144 30734 1 . GLY 145 145 30734 1 . ALA 146 146 30734 1 . ARG 147 147 30734 1 . LEU 148 148 30734 1 . ALA 149 149 30734 1 . GLU 150 150 30734 1 . TYR 151 151 30734 1 . HIS 152 152 30734 1 . ALA 153 153 30734 1 . LYS 154 154 30734 1 . ALA 155 155 30734 1 . THR 156 156 30734 1 . GLU 157 157 30734 1 . HIS 158 158 30734 1 . LEU 159 159 30734 1 . SER 160 160 30734 1 . THR 161 161 30734 1 . LEU 162 162 30734 1 . SER 163 163 30734 1 . GLU 164 164 30734 1 . LYS 165 165 30734 1 . ALA 166 166 30734 1 . LYS 167 167 30734 1 . PRO 168 168 30734 1 . ALA 169 169 30734 1 . LEU 170 170 30734 1 . GLU 171 171 30734 1 . ASP 172 172 30734 1 . LEU 173 173 30734 1 . ARG 174 174 30734 1 . GLN 175 175 30734 1 . GLY 176 176 30734 1 . LEU 177 177 30734 1 . LEU 178 178 30734 1 . PRO 179 179 30734 1 . VAL 180 180 30734 1 . LEU 181 181 30734 1 . GLU 182 182 30734 1 . SER 183 183 30734 1 . PHE 184 184 30734 1 . LYS 185 185 30734 1 . VAL 186 186 30734 1 . SER 187 187 30734 1 . PHE 188 188 30734 1 . LEU 189 189 30734 1 . SER 190 190 30734 1 . ALA 191 191 30734 1 . LEU 192 192 30734 1 . GLU 193 193 30734 1 . GLU 194 194 30734 1 . TYR 195 195 30734 1 . THR 196 196 30734 1 . LYS 197 197 30734 1 . LYS 198 198 30734 1 . LEU 199 199 30734 1 . ASN 200 200 30734 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30734 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B,C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; STEYKLVVVGADGVGKSALT IQLIQNHFVDEYDPTIEDSY RKQVVIDGETCLLDILDTAG QEEYSAMRDQYMRTGEGFLC VFAINNTKSFEDIHHYREQI KRVKDSEDVPMVLVGNKCDL PSRTVDTKQAQDLARSYGIP FIETSAKTRQGVDDAFYTLV REIRKHKEKMSKDGKKKKKK SKTKC ; _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 185 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 21130.037 _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' common 30734 2 Ki-Ras common 30734 2 c-K-ras common 30734 2 c-Ki-ras common 30734 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 . SER . 30734 2 2 . THR . 30734 2 3 . GLU . 30734 2 4 . TYR . 30734 2 5 . LYS . 30734 2 6 . LEU . 30734 2 7 . VAL . 30734 2 8 . VAL . 30734 2 9 . VAL . 30734 2 10 . GLY . 30734 2 11 . ALA . 30734 2 12 . ASP . 30734 2 13 . GLY . 30734 2 14 . VAL . 30734 2 15 . GLY . 30734 2 16 . LYS . 30734 2 17 . SER . 30734 2 18 . ALA . 30734 2 19 . LEU . 30734 2 20 . THR . 30734 2 21 . ILE . 30734 2 22 . GLN . 30734 2 23 . LEU . 30734 2 24 . ILE . 30734 2 25 . GLN . 30734 2 26 . ASN . 30734 2 27 . HIS . 30734 2 28 . PHE . 30734 2 29 . VAL . 30734 2 30 . ASP . 30734 2 31 . GLU . 30734 2 32 . TYR . 30734 2 33 . ASP . 30734 2 34 . PRO . 30734 2 35 . THR . 30734 2 36 . ILE . 30734 2 37 . GLU . 30734 2 38 . ASP . 30734 2 39 . SER . 30734 2 40 . TYR . 30734 2 41 . ARG . 30734 2 42 . LYS . 30734 2 43 . GLN . 30734 2 44 . VAL . 30734 2 45 . VAL . 30734 2 46 . ILE . 30734 2 47 . ASP . 30734 2 48 . GLY . 30734 2 49 . GLU . 30734 2 50 . THR . 30734 2 51 . CYS . 30734 2 52 . LEU . 30734 2 53 . LEU . 30734 2 54 . ASP . 30734 2 55 . ILE . 30734 2 56 . LEU . 30734 2 57 . ASP . 30734 2 58 . THR . 30734 2 59 . ALA . 30734 2 60 . GLY . 30734 2 61 . GLN . 30734 2 62 . GLU . 30734 2 63 . GLU . 30734 2 64 . TYR . 30734 2 65 . SER . 30734 2 66 . ALA . 30734 2 67 . MET . 30734 2 68 . ARG . 30734 2 69 . ASP . 30734 2 70 . GLN . 30734 2 71 . TYR . 30734 2 72 . MET . 30734 2 73 . ARG . 30734 2 74 . THR . 30734 2 75 . GLY . 30734 2 76 . GLU . 30734 2 77 . GLY . 30734 2 78 . PHE . 30734 2 79 . LEU . 30734 2 80 . CYS . 30734 2 81 . VAL . 30734 2 82 . PHE . 30734 2 83 . ALA . 30734 2 84 . ILE . 30734 2 85 . ASN . 30734 2 86 . ASN . 30734 2 87 . THR . 30734 2 88 . LYS . 30734 2 89 . SER . 30734 2 90 . PHE . 30734 2 91 . GLU . 30734 2 92 . ASP . 30734 2 93 . ILE . 30734 2 94 . HIS . 30734 2 95 . HIS . 30734 2 96 . TYR . 30734 2 97 . ARG . 30734 2 98 . GLU . 30734 2 99 . GLN . 30734 2 100 . ILE . 30734 2 101 . LYS . 30734 2 102 . ARG . 30734 2 103 . VAL . 30734 2 104 . LYS . 30734 2 105 . ASP . 30734 2 106 . SER . 30734 2 107 . GLU . 30734 2 108 . ASP . 30734 2 109 . VAL . 30734 2 110 . PRO . 30734 2 111 . MET . 30734 2 112 . VAL . 30734 2 113 . LEU . 30734 2 114 . VAL . 30734 2 115 . GLY . 30734 2 116 . ASN . 30734 2 117 . LYS . 30734 2 118 . CYS . 30734 2 119 . ASP . 30734 2 120 . LEU . 30734 2 121 . PRO . 30734 2 122 . SER . 30734 2 123 . ARG . 30734 2 124 . THR . 30734 2 125 . VAL . 30734 2 126 . ASP . 30734 2 127 . THR . 30734 2 128 . LYS . 30734 2 129 . GLN . 30734 2 130 . ALA . 30734 2 131 . GLN . 30734 2 132 . ASP . 30734 2 133 . LEU . 30734 2 134 . ALA . 30734 2 135 . ARG . 30734 2 136 . SER . 30734 2 137 . TYR . 30734 2 138 . GLY . 30734 2 139 . ILE . 30734 2 140 . PRO . 30734 2 141 . PHE . 30734 2 142 . ILE . 30734 2 143 . GLU . 30734 2 144 . THR . 30734 2 145 . SER . 30734 2 146 . ALA . 30734 2 147 . LYS . 30734 2 148 . THR . 30734 2 149 . ARG . 30734 2 150 . GLN . 30734 2 151 . GLY . 30734 2 152 . VAL . 30734 2 153 . ASP . 30734 2 154 . ASP . 30734 2 155 . ALA . 30734 2 156 . PHE . 30734 2 157 . TYR . 30734 2 158 . THR . 30734 2 159 . LEU . 30734 2 160 . VAL . 30734 2 161 . ARG . 30734 2 162 . GLU . 30734 2 163 . ILE . 30734 2 164 . ARG . 30734 2 165 . LYS . 30734 2 166 . HIS . 30734 2 167 . LYS . 30734 2 168 . GLU . 30734 2 169 . LYS . 30734 2 170 . MET . 30734 2 171 . SER . 30734 2 172 . LYS . 30734 2 173 . ASP . 30734 2 174 . GLY . 30734 2 175 . LYS . 30734 2 176 . LYS . 30734 2 177 . LYS . 30734 2 178 . LYS . 30734 2 179 . LYS . 30734 2 180 . LYS . 30734 2 181 . SER . 30734 2 182 . LYS . 30734 2 183 . THR . 30734 2 184 . LYS . 30734 2 185 . CYS . 30734 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 . SER 1 1 30734 2 . THR 2 2 30734 2 . GLU 3 3 30734 2 . TYR 4 4 30734 2 . LYS 5 5 30734 2 . LEU 6 6 30734 2 . VAL 7 7 30734 2 . VAL 8 8 30734 2 . VAL 9 9 30734 2 . GLY 10 10 30734 2 . ALA 11 11 30734 2 . ASP 12 12 30734 2 . GLY 13 13 30734 2 . VAL 14 14 30734 2 . GLY 15 15 30734 2 . LYS 16 16 30734 2 . SER 17 17 30734 2 . ALA 18 18 30734 2 . LEU 19 19 30734 2 . THR 20 20 30734 2 . ILE 21 21 30734 2 . GLN 22 22 30734 2 . LEU 23 23 30734 2 . ILE 24 24 30734 2 . GLN 25 25 30734 2 . ASN 26 26 30734 2 . HIS 27 27 30734 2 . PHE 28 28 30734 2 . VAL 29 29 30734 2 . ASP 30 30 30734 2 . GLU 31 31 30734 2 . TYR 32 32 30734 2 . ASP 33 33 30734 2 . PRO 34 34 30734 2 . THR 35 35 30734 2 . ILE 36 36 30734 2 . GLU 37 37 30734 2 . ASP 38 38 30734 2 . SER 39 39 30734 2 . TYR 40 40 30734 2 . ARG 41 41 30734 2 . LYS 42 42 30734 2 . GLN 43 43 30734 2 . VAL 44 44 30734 2 . VAL 45 45 30734 2 . ILE 46 46 30734 2 . ASP 47 47 30734 2 . GLY 48 48 30734 2 . GLU 49 49 30734 2 . THR 50 50 30734 2 . CYS 51 51 30734 2 . LEU 52 52 30734 2 . LEU 53 53 30734 2 . ASP 54 54 30734 2 . ILE 55 55 30734 2 . LEU 56 56 30734 2 . ASP 57 57 30734 2 . THR 58 58 30734 2 . ALA 59 59 30734 2 . GLY 60 60 30734 2 . GLN 61 61 30734 2 . GLU 62 62 30734 2 . GLU 63 63 30734 2 . TYR 64 64 30734 2 . SER 65 65 30734 2 . ALA 66 66 30734 2 . MET 67 67 30734 2 . ARG 68 68 30734 2 . ASP 69 69 30734 2 . GLN 70 70 30734 2 . TYR 71 71 30734 2 . MET 72 72 30734 2 . ARG 73 73 30734 2 . THR 74 74 30734 2 . GLY 75 75 30734 2 . GLU 76 76 30734 2 . GLY 77 77 30734 2 . PHE 78 78 30734 2 . LEU 79 79 30734 2 . CYS 80 80 30734 2 . VAL 81 81 30734 2 . PHE 82 82 30734 2 . ALA 83 83 30734 2 . ILE 84 84 30734 2 . ASN 85 85 30734 2 . ASN 86 86 30734 2 . THR 87 87 30734 2 . LYS 88 88 30734 2 . SER 89 89 30734 2 . PHE 90 90 30734 2 . GLU 91 91 30734 2 . ASP 92 92 30734 2 . ILE 93 93 30734 2 . HIS 94 94 30734 2 . HIS 95 95 30734 2 . TYR 96 96 30734 2 . ARG 97 97 30734 2 . GLU 98 98 30734 2 . GLN 99 99 30734 2 . ILE 100 100 30734 2 . LYS 101 101 30734 2 . ARG 102 102 30734 2 . VAL 103 103 30734 2 . LYS 104 104 30734 2 . ASP 105 105 30734 2 . SER 106 106 30734 2 . GLU 107 107 30734 2 . ASP 108 108 30734 2 . VAL 109 109 30734 2 . PRO 110 110 30734 2 . MET 111 111 30734 2 . VAL 112 112 30734 2 . LEU 113 113 30734 2 . VAL 114 114 30734 2 . GLY 115 115 30734 2 . ASN 116 116 30734 2 . LYS 117 117 30734 2 . CYS 118 118 30734 2 . ASP 119 119 30734 2 . LEU 120 120 30734 2 . PRO 121 121 30734 2 . SER 122 122 30734 2 . ARG 123 123 30734 2 . THR 124 124 30734 2 . VAL 125 125 30734 2 . ASP 126 126 30734 2 . THR 127 127 30734 2 . LYS 128 128 30734 2 . GLN 129 129 30734 2 . ALA 130 130 30734 2 . GLN 131 131 30734 2 . ASP 132 132 30734 2 . LEU 133 133 30734 2 . ALA 134 134 30734 2 . ARG 135 135 30734 2 . SER 136 136 30734 2 . TYR 137 137 30734 2 . GLY 138 138 30734 2 . ILE 139 139 30734 2 . PRO 140 140 30734 2 . PHE 141 141 30734 2 . ILE 142 142 30734 2 . GLU 143 143 30734 2 . THR 144 144 30734 2 . SER 145 145 30734 2 . ALA 146 146 30734 2 . LYS 147 147 30734 2 . THR 148 148 30734 2 . ARG 149 149 30734 2 . GLN 150 150 30734 2 . GLY 151 151 30734 2 . VAL 152 152 30734 2 . ASP 153 153 30734 2 . ASP 154 154 30734 2 . ALA 155 155 30734 2 . PHE 156 156 30734 2 . TYR 157 157 30734 2 . THR 158 158 30734 2 . LEU 159 159 30734 2 . VAL 160 160 30734 2 . ARG 161 161 30734 2 . GLU 162 162 30734 2 . ILE 163 163 30734 2 . ARG 164 164 30734 2 . LYS 165 165 30734 2 . HIS 166 166 30734 2 . LYS 167 167 30734 2 . GLU 168 168 30734 2 . LYS 169 169 30734 2 . MET 170 170 30734 2 . SER 171 171 30734 2 . LYS 172 172 30734 2 . ASP 173 173 30734 2 . GLY 174 174 30734 2 . LYS 175 175 30734 2 . LYS 176 176 30734 2 . LYS 177 177 30734 2 . LYS 178 178 30734 2 . LYS 179 179 30734 2 . LYS 180 180 30734 2 . SER 181 181 30734 2 . LYS 182 182 30734 2 . THR 183 183 30734 2 . LYS 184 184 30734 2 . CYS 185 185 30734 2 stop_ save_ save_entity_PCW _Entity.Sf_category entity _Entity.Sf_framecode entity_PCW _Entity.Entry_ID 30734 _Entity.ID 3 _Entity.BMRB_code PCW _Entity.Name entity_PCW _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 PCW _Entity.Nonpolymer_comp_label $chem_comp_PCW _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 787.121 _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 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE BMRB 30734 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE BMRB 30734 3 PCW 'Three letter code' 30734 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 PCW $chem_comp_PCW 30734 3 stop_ save_ save_entity_17F _Entity.Sf_category entity _Entity.Sf_framecode entity_17F _Entity.Entry_ID 30734 _Entity.ID 4 _Entity.BMRB_code 17F _Entity.Name entity_17F _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 17F _Entity.Nonpolymer_comp_label $chem_comp_17F _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 788.043 _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 O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine BMRB 30734 4 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine BMRB 30734 4 17F 'Three letter code' 30734 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 17F $chem_comp_17F 30734 4 stop_ save_ save_entity_GSP _Entity.Sf_category entity _Entity.Sf_framecode entity_GSP _Entity.Entry_ID 30734 _Entity.ID 5 _Entity.BMRB_code GSP _Entity.Name entity_GSP _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 GSP _Entity.Nonpolymer_comp_label $chem_comp_GSP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 5 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 539.246 _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 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE BMRB 30734 5 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE BMRB 30734 5 GSP 'Three letter code' 30734 5 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 GSP $chem_comp_GSP 30734 5 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 30734 _Entity.ID 6 _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 6 _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 30734 6 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 30734 6 MG 'Three letter code' 30734 6 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 30734 6 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 30734 _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 . . . . . . . . . . . APOA1 . 30734 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'KRAS, KRAS2, RASK2' . 30734 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 30734 _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 K-12' . . 83333 . . K-12 . . . . . . . . . 30734 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli K-12' . . 83333 . . K-12 . . . . . . . . . 30734 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCW _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCW _Chem_comp.Entry_ID 30734 _Chem_comp.ID PCW _Chem_comp.Provenance PDB _Chem_comp.Name 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PCW _Chem_comp.PDB_code PCW _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 PCW _Chem_comp.Number_atoms_all 139 _Chem_comp.Number_atoms_nh 54 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/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 (Z,Z)-4-HYDROXY-N,N,N-TRIMETHYL-10-OXO-7-[(1-OXO-9-OCTADECENYL)OXY]-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-18-EN-1-AMINIUM-4-OXIDE _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C44 H85 N O8 P' _Chem_comp.Formula_weight 787.121 _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 1T27 _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 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC SMILES 'OpenEye OEToolkits' 1.5.0 30734 PCW CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC SMILES CACTVS 3.341 30734 PCW CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30734 PCW CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC SMILES_CANONICAL CACTVS 3.341 30734 PCW ; InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1 ; InChI InChI 1.03 30734 PCW O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC\C=C/CCCCCCCC SMILES ACDLabs 10.04 30734 PCW SNKAWJBJQDLSFF-NVKMUCNASA-O InChIKey InChI 1.03 30734 PCW 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 '(4S,7R,18Z)-4-hydroxy-N,N,N-trimethyl-7-[(9Z)-octadec-9-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide' 'SYSTEMATIC NAME' ACDLabs 10.04 30734 PCW 2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30734 PCW stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 7.071 . 13.069 . 3.994 . -0.532 -4.697 0.784 1 . 30734 PCW C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 6.935 . 13.951 . 5.235 . -1.206 -4.035 1.988 2 . 30734 PCW C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 6.810 . 15.418 . 4.807 . -0.137 -3.483 2.932 3 . 30734 PCW C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 2.676 . 14.086 . 3.574 . 2.770 -4.336 -2.787 4 . 30734 PCW C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 1.515 . 13.914 . 2.531 . 3.841 -3.484 -3.471 5 . 30734 PCW C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -0.807 . 13.347 . 2.160 . 5.556 -4.497 -2.134 6 . 30734 PCW C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 0.343 . 12.151 . 3.907 . 5.943 -2.369 -3.170 7 . 30734 PCW C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -0.258 . 14.502 . 4.194 . 4.408 -2.548 -1.336 8 . 30734 PCW C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 8.200 . 16.971 . 6.195 . 1.762 -1.985 2.827 9 . 30734 PCW C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 8.246 . 17.711 . 7.516 . 2.674 -1.058 2.065 10 . 30734 PCW C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . 9.049 . 19.005 . 7.417 . 3.744 -0.506 3.009 11 . 30734 PCW C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . 10.368 . 18.960 . 8.177 . 4.670 0.435 2.236 12 . 30734 PCW C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 11.527 . 18.442 . 7.337 . 5.740 0.987 3.180 13 . 30734 PCW C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 12.815 . 18.258 . 8.120 . 6.666 1.928 2.406 14 . 30734 PCW C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . 13.993 . 19.012 . 7.523 . 7.736 2.481 3.351 15 . 30734 PCW C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . 14.132 . 20.431 . 8.057 . 8.662 3.421 2.577 16 . 30734 PCW C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 15.585 . 20.919 . 7.882 . 9.716 3.966 3.507 17 . 30734 PCW C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 15.762 . 22.189 . 7.427 . 10.983 3.856 3.196 18 . 30734 PCW C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 14.492 . 23.014 . 7.133 . 11.384 3.348 1.835 19 . 30734 PCW C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . 14.687 . 23.830 . 5.864 . 12.362 4.333 1.191 20 . 30734 PCW C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . 14.668 . 25.329 . 6.109 . 12.769 3.818 -0.191 21 . 30734 PCW C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . 14.685 . 26.145 . 4.831 . 13.746 4.803 -0.836 22 . 30734 PCW C25 C25 C25 C25 . C . . N 0 . . . 1 no no . . . . 16.071 . 26.634 . 4.447 . 14.153 4.287 -2.217 23 . 30734 PCW C26 C26 C26 C26 . C . . N 0 . . . 1 no no . . . . 16.041 . 27.865 . 3.562 . 15.131 5.272 -2.862 24 . 30734 PCW C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . 16.410 . 29.141 . 4.296 . 15.538 4.756 -4.243 25 . 30734 PCW C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . 17.414 . 29.942 . 3.478 . 16.515 5.741 -4.888 26 . 30734 PCW C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . 5.644 . 12.617 . 6.906 . -3.341 -3.187 1.224 27 . 30734 PCW C32 C32 C32 C32 . C . . N 0 . . . 1 no no . . . . 4.402 . 12.683 . 7.762 . -4.222 -2.061 0.750 28 . 30734 PCW C33 C33 C33 C33 . C . . N 0 . . . 1 no no . . . . 4.613 . 13.581 . 8.978 . -5.629 -2.596 0.472 29 . 30734 PCW C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . 4.178 . 15.032 . 8.761 . -6.524 -1.452 -0.010 30 . 30734 PCW C35 C35 C35 C35 . C . . N 0 . . . 1 no no . . . . 3.752 . 15.751 . 10.040 . -7.930 -1.987 -0.288 31 . 30734 PCW C36 C36 C36 C36 . C . . N 0 . . . 1 no no . . . . 4.915 . 16.209 . 10.911 . -8.825 -0.844 -0.770 32 . 30734 PCW C37 C37 C37 C37 . C . . N 0 . . . 1 no no . . . . 4.843 . 17.675 . 11.307 . -10.231 -1.379 -1.048 33 . 30734 PCW C38 C38 C38 C38 . C . . N 0 . . . 1 no no . . . . 6.192 . 18.375 . 11.266 . -11.126 -0.236 -1.530 34 . 30734 PCW C39 C39 C39 C39 . C . . N 0 . . . 1 no no . . . . 6.075 . 19.774 . 11.907 . -12.511 -0.763 -1.804 35 . 30734 PCW C40 C40 C40 C40 . C . . N 0 . . . 1 no no . . . . 7.232 . 20.378 . 12.306 . -13.550 -0.193 -1.246 36 . 30734 PCW C41 C41 C41 C41 . C . . N 0 . . . 1 no no . . . . 8.551 . 19.603 . 12.080 . -13.383 1.092 -0.477 37 . 30734 PCW C42 C42 C42 C42 . C . . N 0 . . . 1 no no . . . . 9.554 . 19.960 . 13.171 . -14.361 2.139 -1.014 38 . 30734 PCW C43 C43 C43 C43 . C . . N 0 . . . 1 no no . . . . 10.960 . 19.440 . 12.900 . -14.191 3.443 -0.233 39 . 30734 PCW C44 C44 C44 C44 . C . . N 0 . . . 1 no no . . . . 11.917 . 20.513 . 12.402 . -15.169 4.490 -0.771 40 . 30734 PCW C45 C45 C45 C45 . C . . N 0 . . . 1 no no . . . . 13.272 . 19.965 . 11.973 . -14.999 5.795 0.010 41 . 30734 PCW C46 C46 C46 C46 . C . . N 0 . . . 1 no no . . . . 14.451 . 20.716 . 12.579 . -15.977 6.842 -0.527 42 . 30734 PCW C47 C47 C47 C47 . C . . N 0 . . . 1 no no . . . . 15.737 . 19.895 . 12.633 . -15.807 8.147 0.254 43 . 30734 PCW C48 C48 C48 C48 . C . . N 0 . . . 1 no no . . . . 16.300 . 19.730 . 14.039 . -16.785 9.194 -0.284 44 . 30734 PCW N N N N . N . . N 1 . . . 1 no no . . . . 0.221 . 13.477 . 3.222 . 4.937 -3.224 -2.528 45 . 30734 PCW O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 5.689 . 13.695 . 5.822 . -2.056 -2.950 1.530 46 . 30734 PCW O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 6.863 . 16.287 . 5.938 . 0.742 -2.590 2.198 47 . 30734 PCW O11 O11 O11 O11 . O . . N 0 . . . 1 no no . . . . 9.187 . 16.945 . 5.440 . 1.948 -2.183 4.004 48 . 30734 PCW O31 O31 O31 O31 . O . . N 0 . . . 1 no no . . . . 6.501 . 11.741 . 7.100 . -3.791 -4.303 1.330 49 . 30734 PCW O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 5.086 . 11.084 . 3.716 . -0.112 -4.876 -2.176 50 . 30734 PCW O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 4.243 . 12.170 . 1.709 . 1.665 -5.771 -0.623 51 . 30734 PCW O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 5.997 . 13.349 . 3.062 . 0.352 -3.763 0.160 52 . 30734 PCW O4P O4P O4P O4P . O . . N 0 . . . 1 no no . . . . 3.391 . 12.880 . 3.925 . 2.131 -3.568 -1.765 53 . 30734 PCW P P P P . P . . S 0 . . . 1 no no . . . . 4.679 . 12.375 . 3.106 . 1.023 -4.522 -1.091 54 . 30734 PCW H11 H11 H11 1H1 . H . . N 0 . . . 1 no no . . . . 8.073 . 13.171 . 3.517 . 0.035 -5.566 1.118 55 . 30734 PCW H12 H12 H12 2H1 . H . . N 0 . . . 1 no no . . . . 7.124 . 11.986 . 4.255 . -1.292 -5.012 0.069 56 . 30734 PCW H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 7.808 . 13.755 . 5.900 . -1.811 -4.772 2.516 57 . 30734 PCW H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . 7.575 . 15.690 . 4.043 . 0.445 -4.307 3.344 58 . 30734 PCW H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . 5.892 . 15.591 . 4.197 . -0.616 -2.934 3.743 59 . 30734 PCW H41 H41 H41 1H4 . H . . N 0 . . . 1 no no . . . . 3.393 . 14.862 . 3.219 . 3.235 -5.216 -2.343 60 . 30734 PCW H42 H42 H42 2H4 . H . . N 0 . . . 1 no no . . . . 2.288 . 14.579 . 4.495 . 2.030 -4.649 -3.523 61 . 30734 PCW H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . 1.366 . 14.837 . 1.924 . 4.228 -4.015 -4.340 62 . 30734 PCW H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . 1.799 . 13.215 . 1.709 . 3.403 -2.537 -3.789 63 . 30734 PCW H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . -1.749 . 13.028 . 2.663 . 5.948 -4.999 -3.018 64 . 30734 PCW H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . -0.925 . 14.270 . 1.547 . 6.369 -4.305 -1.434 65 . 30734 PCW H63 H63 H63 3H6 . H . . N 0 . . . 1 no no . . . . -0.499 . 12.667 . 1.331 . 4.809 -5.132 -1.658 66 . 30734 PCW H71 H71 H71 1H7 . H . . N 0 . . . 1 no no . . . . -0.599 . 11.832 . 4.410 . 5.484 -1.424 -3.463 67 . 30734 PCW H72 H72 H72 2H7 . H . . N 0 . . . 1 no no . . . . 0.699 . 11.367 . 3.198 . 6.757 -2.176 -2.470 68 . 30734 PCW H73 H73 H73 3H7 . H . . N 0 . . . 1 no no . . . . 1.197 . 12.150 . 4.623 . 6.336 -2.871 -4.055 69 . 30734 PCW H81 H81 H81 1H8 . H . . N 0 . . . 1 no no . . . . -1.200 . 14.183 . 4.697 . 3.800 -3.247 -0.762 70 . 30734 PCW H82 H82 H82 2H8 . H . . N 0 . . . 1 no no . . . . 0.532 . 14.759 . 4.936 . 5.235 -2.195 -0.721 71 . 30734 PCW H83 H83 H83 3H8 . H . . N 0 . . . 1 no no . . . . -0.372 . 15.499 . 3.709 . 3.795 -1.700 -1.642 72 . 30734 PCW H121 H121 H121 1H12 . H . . N 0 . . . 0 no no . . . . 7.220 . 17.900 . 7.910 . 2.093 -0.234 1.653 73 . 30734 PCW H122 H122 H122 2H12 . H . . N 0 . . . 0 no no . . . . 8.630 . 17.057 . 8.333 . 3.154 -1.607 1.254 74 . 30734 PCW H131 H131 H131 1H13 . H . . N 0 . . . 0 no no . . . . 9.216 . 19.285 . 6.350 . 4.325 -1.330 3.422 75 . 30734 PCW H132 H132 H132 2H13 . H . . N 0 . . . 0 no no . . . . 8.435 . 19.876 . 7.742 . 3.264 0.042 3.820 76 . 30734 PCW H141 H141 H141 1H14 . H . . N 0 . . . 0 no no . . . . 10.608 . 19.957 . 8.612 . 4.089 1.259 1.823 77 . 30734 PCW H142 H142 H142 2H14 . H . . N 0 . . . 0 no no . . . . 10.264 . 18.369 . 9.116 . 5.150 -0.113 1.425 78 . 30734 PCW H151 H151 H151 1H15 . H . . N 0 . . . 0 no no . . . . 11.244 . 17.496 . 6.817 . 6.321 0.163 3.593 79 . 30734 PCW H152 H152 H152 2H15 . H . . N 0 . . . 0 no no . . . . 11.695 . 19.098 . 6.451 . 5.260 1.536 3.991 80 . 30734 PCW H161 H161 H161 1H16 . H . . N 0 . . . 0 no no . . . . 12.670 . 18.532 . 9.191 . 6.085 2.752 1.994 81 . 30734 PCW H162 H162 H162 2H16 . H . . N 0 . . . 0 no no . . . . 13.055 . 17.175 . 8.238 . 7.145 1.380 1.595 82 . 30734 PCW H171 H171 H171 1H17 . H . . N 0 . . . 0 no no . . . . 14.940 . 18.441 . 7.663 . 8.317 1.656 3.763 83 . 30734 PCW H172 H172 H172 2H17 . H . . N 0 . . . 0 no no . . . . 13.940 . 19.011 . 6.409 . 7.256 3.029 4.162 84 . 30734 PCW H181 H181 H181 1H18 . H . . N 0 . . . 0 no no . . . . 13.397 . 21.127 . 7.589 . 8.081 4.246 2.164 85 . 30734 PCW H182 H182 H182 2H18 . H . . N 0 . . . 0 no no . . . . 13.786 . 20.516 . 9.113 . 9.141 2.873 1.766 86 . 30734 PCW H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 16.509 . 20.352 . 8.084 . 9.425 4.446 4.430 87 . 30734 PCW H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 16.810 . 22.511 . 7.310 . 11.741 4.130 3.915 88 . 30734 PCW H211 H211 H211 1H21 . H . . N 0 . . . 0 no no . . . . 13.579 . 22.374 . 7.083 . 10.498 3.252 1.208 89 . 30734 PCW H212 H212 H212 2H21 . H . . N 0 . . . 0 no no . . . . 14.196 . 23.651 . 7.999 . 11.864 2.375 1.938 90 . 30734 PCW H221 H221 H221 1H22 . H . . N 0 . . . 0 no no . . . . 15.620 . 23.525 . 5.336 . 13.248 4.429 1.818 91 . 30734 PCW H222 H222 H222 2H22 . H . . N 0 . . . 0 no no . . . . 13.937 . 23.544 . 5.089 . 11.882 5.307 1.088 92 . 30734 PCW H231 H231 H231 1H23 . H . . N 0 . . . 0 no no . . . . 13.801 . 25.614 . 6.750 . 11.883 3.722 -0.819 93 . 30734 PCW H232 H232 H232 2H23 . H . . N 0 . . . 0 no no . . . . 15.503 . 25.631 . 6.783 . 13.249 2.844 -0.089 94 . 30734 PCW H241 H241 H241 1H24 . H . . N 0 . . . 0 no no . . . . 14.219 . 25.576 . 3.992 . 14.632 4.898 -0.208 95 . 30734 PCW H242 H242 H242 2H24 . H . . N 0 . . . 0 no no . . . . 13.968 . 26.997 . 4.896 . 13.266 5.776 -0.938 96 . 30734 PCW H251 H251 H251 1H25 . H . . N 0 . . . 0 no no . . . . 16.696 . 26.810 . 5.353 . 13.267 4.191 -2.845 97 . 30734 PCW H252 H252 H252 2H25 . H . . N 0 . . . 0 no no . . . . 16.664 . 25.817 . 3.972 . 14.633 3.313 -2.115 98 . 30734 PCW H261 H261 H261 1H26 . H . . N 0 . . . 0 no no . . . . 16.687 . 27.723 . 2.664 . 16.017 5.368 -2.234 99 . 30734 PCW H262 H262 H262 2H26 . H . . N 0 . . . 0 no no . . . . 15.050 . 27.968 . 3.061 . 14.651 6.245 -2.964 100 . 30734 PCW H271 H271 H271 1H27 . H . . N 0 . . . 0 no no . . . . 15.511 . 29.744 . 4.561 . 14.652 4.660 -4.871 101 . 30734 PCW H272 H272 H272 2H27 . H . . N 0 . . . 0 no no . . . . 16.780 . 28.937 . 5.327 . 16.018 3.783 -4.141 102 . 30734 PCW H281 H281 H281 1H28 . H . . N 0 . . . 0 no no . . . . 17.685 . 30.879 . 4.017 . 16.805 5.374 -5.872 103 . 30734 PCW H282 H282 H282 2H28 . H . . N 0 . . . 0 no no . . . . 18.312 . 29.338 . 3.212 . 16.035 6.714 -4.990 104 . 30734 PCW H283 H283 H283 3H28 . H . . N 0 . . . 0 no no . . . . 17.044 . 30.145 . 2.446 . 17.401 5.837 -4.260 105 . 30734 PCW H321 H321 H321 1H32 . H . . N 0 . . . 0 no no . . . . 3.512 . 13.000 . 7.168 . -4.273 -1.290 1.518 106 . 30734 PCW H322 H322 H322 2H32 . H . . N 0 . . . 0 no no . . . . 4.055 . 11.665 . 8.059 . -3.808 -1.636 -0.165 107 . 30734 PCW H331 H331 H331 1H33 . H . . N 0 . . . 0 no no . . . . 4.109 . 13.150 . 9.875 . -5.579 -3.367 -0.297 108 . 30734 PCW H332 H332 H332 2H33 . H . . N 0 . . . 0 no no . . . . 5.673 . 13.536 . 9.318 . -6.043 -3.021 1.386 109 . 30734 PCW H341 H341 H341 1H34 . H . . N 0 . . . 0 no no . . . . 4.977 . 15.606 . 8.236 . -6.574 -0.681 0.759 110 . 30734 PCW H342 H342 H342 2H34 . H . . N 0 . . . 0 no no . . . . 3.371 . 15.088 . 7.993 . -6.109 -1.027 -0.925 111 . 30734 PCW H351 H351 H351 1H35 . H . . N 0 . . . 0 no no . . . . 3.080 . 16.608 . 9.801 . -7.880 -2.759 -1.057 112 . 30734 PCW H352 H352 H352 2H35 . H . . N 0 . . . 0 no no . . . . 3.047 . 15.117 . 10.628 . -8.344 -2.412 0.626 113 . 30734 PCW H361 H361 H361 1H36 . H . . N 0 . . . 0 no no . . . . 5.008 . 15.561 . 11.814 . -8.875 -0.073 -0.001 114 . 30734 PCW H362 H362 H362 2H36 . H . . N 0 . . . 0 no no . . . . 5.888 . 15.982 . 10.417 . -8.410 -0.419 -1.684 115 . 30734 PCW H371 H371 H371 1H37 . H . . N 0 . . . 0 no no . . . . 4.095 . 18.217 . 10.682 . -10.181 -2.150 -1.817 116 . 30734 PCW H372 H372 H372 2H37 . H . . N 0 . . . 0 no no . . . . 4.366 . 17.792 . 12.308 . -10.645 -1.804 -0.134 117 . 30734 PCW H381 H381 H381 1H38 . H . . N 0 . . . 0 no no . . . . 6.996 . 17.763 . 11.738 . -11.176 0.535 -0.761 118 . 30734 PCW H382 H382 H382 2H38 . H . . N 0 . . . 0 no no . . . . 6.609 . 18.420 . 10.233 . -10.712 0.189 -2.444 119 . 30734 PCW H39 H39 H39 H39 . H . . N 0 . . . 1 no no . . . . 5.151 . 20.350 . 12.082 . -12.646 -1.610 -2.459 120 . 30734 PCW H40 H40 H40 H40 . H . . N 0 . . . 1 no no . . . . 7.114 . 21.376 . 12.758 . -14.527 -0.645 -1.338 121 . 30734 PCW H411 H411 H411 1H41 . H . . N 0 . . . 0 no no . . . . 8.383 . 18.503 . 12.008 . -13.587 0.912 0.579 122 . 30734 PCW H412 H412 H412 2H41 . H . . N 0 . . . 0 no no . . . . 8.965 . 19.770 . 11.058 . -12.362 1.455 -0.593 123 . 30734 PCW H421 H421 H421 1H42 . H . . N 0 . . . 0 no no . . . . 9.568 . 21.060 . 13.348 . -14.157 2.318 -2.070 124 . 30734 PCW H422 H422 H422 2H42 . H . . N 0 . . . 0 no no . . . . 9.191 . 19.615 . 14.167 . -15.382 1.776 -0.898 125 . 30734 PCW H431 H431 H431 1H43 . H . . N 0 . . . 0 no no . . . . 11.373 . 18.929 . 13.801 . -14.395 3.264 0.822 126 . 30734 PCW H432 H432 H432 2H43 . H . . N 0 . . . 0 no no . . . . 10.932 . 18.576 . 12.194 . -13.170 3.806 -0.349 127 . 30734 PCW H441 H441 H441 1H44 . H . . N 0 . . . 0 no no . . . . 11.452 . 21.106 . 11.580 . -14.965 4.670 -1.826 128 . 30734 PCW H442 H442 H442 2H44 . H . . N 0 . . . 0 no no . . . . 12.039 . 21.317 . 13.164 . -16.190 4.127 -0.655 129 . 30734 PCW H451 H451 H451 1H45 . H . . N 0 . . . 0 no no . . . . 13.344 . 18.874 . 12.192 . -15.203 5.616 1.066 130 . 30734 PCW H452 H452 H452 2H45 . H . . N 0 . . . 0 no no . . . . 13.351 . 19.936 . 10.861 . -13.978 6.158 -0.106 131 . 30734 PCW H461 H461 H461 1H46 . H . . N 0 . . . 0 no no . . . . 14.621 . 21.679 . 12.044 . -15.773 7.021 -1.583 132 . 30734 PCW H462 H462 H462 2H46 . H . . N 0 . . . 0 no no . . . . 14.190 . 21.107 . 13.590 . -16.998 6.479 -0.411 133 . 30734 PCW H471 H471 H471 1H47 . H . . N 0 . . . 0 no no . . . . 15.589 . 18.901 . 12.149 . -16.011 7.967 1.309 134 . 30734 PCW H472 H472 H472 2H47 . H . . N 0 . . . 0 no no . . . . 16.506 . 20.323 . 11.949 . -14.786 8.510 0.137 135 . 30734 PCW H481 H481 H481 1H48 . H . . N 0 . . . 0 no no . . . . 17.239 . 19.130 . 14.078 . -16.581 9.373 -1.339 136 . 30734 PCW H482 H482 H482 2H48 . H . . N 0 . . . 0 no no . . . . 16.447 . 20.723 . 14.522 . -17.806 8.831 -0.168 137 . 30734 PCW H483 H483 H483 3H48 . H . . N 0 . . . 0 no no . . . . 15.530 . 19.301 . 14.722 . -16.664 10.123 0.273 138 . 30734 PCW H1P H1P H1P H1P . H . . N 0 . . . 1 no no . . . . 5.366 . 11.215 . 4.614 . -0.504 -4.037 -2.454 139 . 30734 PCW 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 C1 C2 no N 1 . 30734 PCW 2 . SING C1 O3P no N 2 . 30734 PCW 3 . SING C1 H11 no N 3 . 30734 PCW 4 . SING C1 H12 no N 4 . 30734 PCW 5 . SING C2 C3 no N 5 . 30734 PCW 6 . SING C2 O2 no N 6 . 30734 PCW 7 . SING C2 H2 no N 7 . 30734 PCW 8 . SING C3 O3 no N 8 . 30734 PCW 9 . SING C3 H31 no N 9 . 30734 PCW 10 . SING C3 H32 no N 10 . 30734 PCW 11 . SING C4 C5 no N 11 . 30734 PCW 12 . SING C4 O4P no N 12 . 30734 PCW 13 . SING C4 H41 no N 13 . 30734 PCW 14 . SING C4 H42 no N 14 . 30734 PCW 15 . SING C5 N no N 15 . 30734 PCW 16 . SING C5 H51 no N 16 . 30734 PCW 17 . SING C5 H52 no N 17 . 30734 PCW 18 . SING C6 N no N 18 . 30734 PCW 19 . SING C6 H61 no N 19 . 30734 PCW 20 . SING C6 H62 no N 20 . 30734 PCW 21 . SING C6 H63 no N 21 . 30734 PCW 22 . SING C7 N no N 22 . 30734 PCW 23 . SING C7 H71 no N 23 . 30734 PCW 24 . SING C7 H72 no N 24 . 30734 PCW 25 . SING C7 H73 no N 25 . 30734 PCW 26 . SING C8 N no N 26 . 30734 PCW 27 . SING C8 H81 no N 27 . 30734 PCW 28 . SING C8 H82 no N 28 . 30734 PCW 29 . SING C8 H83 no N 29 . 30734 PCW 30 . SING C11 C12 no N 30 . 30734 PCW 31 . SING C11 O3 no N 31 . 30734 PCW 32 . DOUB C11 O11 no N 32 . 30734 PCW 33 . SING C12 C13 no N 33 . 30734 PCW 34 . SING C12 H121 no N 34 . 30734 PCW 35 . SING C12 H122 no N 35 . 30734 PCW 36 . SING C13 C14 no N 36 . 30734 PCW 37 . SING C13 H131 no N 37 . 30734 PCW 38 . SING C13 H132 no N 38 . 30734 PCW 39 . SING C14 C15 no N 39 . 30734 PCW 40 . SING C14 H141 no N 40 . 30734 PCW 41 . SING C14 H142 no N 41 . 30734 PCW 42 . SING C15 C16 no N 42 . 30734 PCW 43 . SING C15 H151 no N 43 . 30734 PCW 44 . SING C15 H152 no N 44 . 30734 PCW 45 . SING C16 C17 no N 45 . 30734 PCW 46 . SING C16 H161 no N 46 . 30734 PCW 47 . SING C16 H162 no N 47 . 30734 PCW 48 . SING C17 C18 no N 48 . 30734 PCW 49 . SING C17 H171 no N 49 . 30734 PCW 50 . SING C17 H172 no N 50 . 30734 PCW 51 . SING C18 C19 no N 51 . 30734 PCW 52 . SING C18 H181 no N 52 . 30734 PCW 53 . SING C18 H182 no N 53 . 30734 PCW 54 . DOUB C19 C20 no Z 54 . 30734 PCW 55 . SING C19 H19 no N 55 . 30734 PCW 56 . SING C20 C21 no N 56 . 30734 PCW 57 . SING C20 H20 no N 57 . 30734 PCW 58 . SING C21 C22 no N 58 . 30734 PCW 59 . SING C21 H211 no N 59 . 30734 PCW 60 . SING C21 H212 no N 60 . 30734 PCW 61 . SING C22 C23 no N 61 . 30734 PCW 62 . SING C22 H221 no N 62 . 30734 PCW 63 . SING C22 H222 no N 63 . 30734 PCW 64 . SING C23 C24 no N 64 . 30734 PCW 65 . SING C23 H231 no N 65 . 30734 PCW 66 . SING C23 H232 no N 66 . 30734 PCW 67 . SING C24 C25 no N 67 . 30734 PCW 68 . SING C24 H241 no N 68 . 30734 PCW 69 . SING C24 H242 no N 69 . 30734 PCW 70 . SING C25 C26 no N 70 . 30734 PCW 71 . SING C25 H251 no N 71 . 30734 PCW 72 . SING C25 H252 no N 72 . 30734 PCW 73 . SING C26 C27 no N 73 . 30734 PCW 74 . SING C26 H261 no N 74 . 30734 PCW 75 . SING C26 H262 no N 75 . 30734 PCW 76 . SING C27 C28 no N 76 . 30734 PCW 77 . SING C27 H271 no N 77 . 30734 PCW 78 . SING C27 H272 no N 78 . 30734 PCW 79 . SING C28 H281 no N 79 . 30734 PCW 80 . SING C28 H282 no N 80 . 30734 PCW 81 . SING C28 H283 no N 81 . 30734 PCW 82 . SING C31 C32 no N 82 . 30734 PCW 83 . SING C31 O2 no N 83 . 30734 PCW 84 . DOUB C31 O31 no N 84 . 30734 PCW 85 . SING C32 C33 no N 85 . 30734 PCW 86 . SING C32 H321 no N 86 . 30734 PCW 87 . SING C32 H322 no N 87 . 30734 PCW 88 . SING C33 C34 no N 88 . 30734 PCW 89 . SING C33 H331 no N 89 . 30734 PCW 90 . SING C33 H332 no N 90 . 30734 PCW 91 . SING C34 C35 no N 91 . 30734 PCW 92 . SING C34 H341 no N 92 . 30734 PCW 93 . SING C34 H342 no N 93 . 30734 PCW 94 . SING C35 C36 no N 94 . 30734 PCW 95 . SING C35 H351 no N 95 . 30734 PCW 96 . SING C35 H352 no N 96 . 30734 PCW 97 . SING C36 C37 no N 97 . 30734 PCW 98 . SING C36 H361 no N 98 . 30734 PCW 99 . SING C36 H362 no N 99 . 30734 PCW 100 . SING C37 C38 no N 100 . 30734 PCW 101 . SING C37 H371 no N 101 . 30734 PCW 102 . SING C37 H372 no N 102 . 30734 PCW 103 . SING C38 C39 no N 103 . 30734 PCW 104 . SING C38 H381 no N 104 . 30734 PCW 105 . SING C38 H382 no N 105 . 30734 PCW 106 . DOUB C39 C40 no Z 106 . 30734 PCW 107 . SING C39 H39 no N 107 . 30734 PCW 108 . SING C40 C41 no N 108 . 30734 PCW 109 . SING C40 H40 no N 109 . 30734 PCW 110 . SING C41 C42 no N 110 . 30734 PCW 111 . SING C41 H411 no N 111 . 30734 PCW 112 . SING C41 H412 no N 112 . 30734 PCW 113 . SING C42 C43 no N 113 . 30734 PCW 114 . SING C42 H421 no N 114 . 30734 PCW 115 . SING C42 H422 no N 115 . 30734 PCW 116 . SING C43 C44 no N 116 . 30734 PCW 117 . SING C43 H431 no N 117 . 30734 PCW 118 . SING C43 H432 no N 118 . 30734 PCW 119 . SING C44 C45 no N 119 . 30734 PCW 120 . SING C44 H441 no N 120 . 30734 PCW 121 . SING C44 H442 no N 121 . 30734 PCW 122 . SING C45 C46 no N 122 . 30734 PCW 123 . SING C45 H451 no N 123 . 30734 PCW 124 . SING C45 H452 no N 124 . 30734 PCW 125 . SING C46 C47 no N 125 . 30734 PCW 126 . SING C46 H461 no N 126 . 30734 PCW 127 . SING C46 H462 no N 127 . 30734 PCW 128 . SING C47 C48 no N 128 . 30734 PCW 129 . SING C47 H471 no N 129 . 30734 PCW 130 . SING C47 H472 no N 130 . 30734 PCW 131 . SING C48 H481 no N 131 . 30734 PCW 132 . SING C48 H482 no N 132 . 30734 PCW 133 . SING C48 H483 no N 133 . 30734 PCW 134 . SING O1P P no N 134 . 30734 PCW 135 . SING O1P H1P no N 135 . 30734 PCW 136 . DOUB O2P P no N 136 . 30734 PCW 137 . SING O3P P no N 137 . 30734 PCW 138 . SING O4P P no N 138 . 30734 PCW stop_ save_ save_chem_comp_17F _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_17F _Chem_comp.Entry_ID 30734 _Chem_comp.ID 17F _Chem_comp.Provenance PDB _Chem_comp.Name O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 17F _Chem_comp.PDB_code 17F _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-06-21 _Chem_comp.Modified_date 2013-06-21 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 17F _Chem_comp.Number_atoms_all 132 _Chem_comp.Number_atoms_nh 54 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-17-,20-18-/t38-,39+/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 1,2-Dioleoyl-sn-glycero-3-phospho-L-serine _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C42 H78 N O10 P' _Chem_comp.Formula_weight 788.043 _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 4HYT _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 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30734 17F CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCCCC SMILES 'OpenEye OEToolkits' 1.7.6 30734 17F CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC SMILES CACTVS 3.370 30734 17F CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC SMILES_CANONICAL CACTVS 3.370 30734 17F ; InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-17-,20-18-/t38-,39+/m1/s1 ; InChI InChI 1.03 30734 17F O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCCCC SMILES ACDLabs 12.01 30734 17F WTBFLCSPLLEDEM-JIDRGYQWSA-N InChIKey InChI 1.03 30734 17F stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-azanyl-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 30734 17F O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine 'SYSTEMATIC NAME' ACDLabs 12.01 30734 17F stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -71.302 . 64.881 . -74.056 . -3.063 3.140 -2.630 1 . 30734 17F N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -70.855 . 65.042 . -76.364 . -2.948 0.741 -3.108 2 . 30734 17F O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -67.929 . 66.314 . -73.372 . -1.877 5.477 -0.927 3 . 30734 17F P1 P1 P1 P1 . P . . N 0 . . . 1 no no . . . . -69.075 . 65.478 . -72.844 . -1.099 4.246 -1.195 4 . 30734 17F C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . -70.840 . 64.142 . -75.258 . -3.852 1.832 -2.720 5 . 30734 17F O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -68.598 . 64.074 . -73.109 . -0.089 4.506 -2.421 6 . 30734 17F C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -71.682 . 62.922 . -75.469 . -4.942 1.972 -3.750 7 . 30734 17F O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -70.357 . 65.822 . -73.701 . -2.105 3.047 -1.574 8 . 30734 17F C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -68.516 . 65.104 . -70.252 . 0.645 4.743 0.767 9 . 30734 17F O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -71.269 . 61.967 . -76.173 . -4.788 1.518 -4.859 10 . 30734 17F C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . -68.754 . 65.634 . -68.848 . 1.274 4.048 1.977 11 . 30734 17F O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -72.785 . 62.794 . -74.890 . -6.086 2.601 -3.435 12 . 30734 17F C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -69.977 . 64.977 . -68.257 . 0.168 3.525 2.896 13 . 30734 17F O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . -69.306 . 65.674 . -71.272 . -0.259 3.846 0.118 14 . 30734 17F C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -70.520 . 63.832 . -66.171 . -1.760 2.126 2.802 15 . 30734 17F O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . -69.708 . 64.036 . -67.280 . -0.728 2.670 2.137 16 . 30734 17F C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -70.008 . 63.005 . -65.017 . -2.731 1.228 2.081 17 . 30734 17F O8 O8 O8 O8 . O . . N 0 . . . 1 no no . . . . -71.721 . 63.840 . -66.360 . -1.909 2.357 3.979 18 . 30734 17F C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . -70.246 . 63.548 . -63.639 . -3.803 0.746 3.060 19 . 30734 17F O9 O9 O9 O9 . O . . N 0 . . . 1 no no . . . . -67.586 . 65.551 . -68.061 . 2.093 2.938 1.525 20 . 30734 17F C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . -69.813 . 62.535 . -62.619 . -4.790 -0.166 2.328 21 . 30734 17F O10 O10 O10 O10 . O . . N 0 . . . 1 no no . . . . -67.708 . 65.038 . -65.840 . 3.813 4.320 1.405 22 . 30734 17F C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . -70.973 . 61.715 . -62.159 . -5.862 -0.648 3.307 23 . 30734 17F C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . -70.498 . 60.487 . -61.460 . -6.848 -1.560 2.575 24 . 30734 17F C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . -67.401 . 65.856 . -66.700 . 3.383 3.200 1.262 25 . 30734 17F C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . -66.267 . 66.721 . -66.243 . 4.295 2.097 0.789 26 . 30734 17F C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . -65.921 . 66.346 . -64.828 . 5.700 2.659 0.564 27 . 30734 17F C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . -64.877 . 67.236 . -64.235 . 6.626 1.539 0.083 28 . 30734 17F C1X C1X C1X C1X . C . . N 0 . . . 1 no no . . . . -71.710 . 59.661 . -60.990 . -7.920 -2.042 3.555 29 . 30734 17F C1Y C1Y C1Y C1Y . C . . N 0 . . . 1 no no . . . . -65.516 . 68.125 . -63.152 . 8.031 2.101 -0.142 30 . 30734 17F C1Z C1Z C1Z C1Z . C . . N 0 . . . 1 no no . . . . -65.006 . 69.570 . -63.307 . 8.957 0.981 -0.622 31 . 30734 17F C2X C2X C2X C2X . C . . N 0 . . . 1 no no . . . . -71.748 . 59.636 . -59.451 . -8.907 -2.954 2.822 32 . 30734 17F C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . -71.760 . 58.176 . -58.961 . -9.963 -3.429 3.787 33 . 30734 17F C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . -73.023 . 57.469 . -59.487 . -11.231 -3.283 3.493 34 . 30734 17F C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . -74.306 . 58.279 . -59.750 . -11.637 -2.799 2.125 35 . 30734 17F C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . -73.957 . 59.546 . -60.553 . -12.637 -3.782 1.512 36 . 30734 17F C25 C25 C25 C25 . C . . N 0 . . . 1 no no . . . . -75.068 . 60.536 . -60.949 . -13.049 -3.290 0.123 37 . 30734 17F C26 C26 C26 C26 . C . . N 0 . . . 1 no no . . . . -74.720 . 61.803 . -61.752 . -14.048 -4.273 -0.490 38 . 30734 17F C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . -75.830 . 62.793 . -62.149 . -14.460 -3.781 -1.879 39 . 30734 17F C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . -75.482 . 64.060 . -62.952 . -15.459 -4.764 -2.492 40 . 30734 17F C29 C29 C29 C29 . C . . N 0 . . . 1 no no . . . . -76.593 . 65.050 . -63.349 . -15.872 -4.273 -3.881 41 . 30734 17F C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . -76.244 . 66.317 . -64.152 . -16.871 -5.256 -4.495 42 . 30734 17F C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . -65.494 . 70.666 . -62.342 . 10.362 1.543 -0.847 43 . 30734 17F C32 C32 C32 C32 . C . . N 0 . . . 1 no no . . . . -64.984 . 72.111 . -62.496 . 11.288 0.423 -1.327 44 . 30734 17F C33 C33 C33 C33 . C . . N 0 . . . 1 no no . . . . -65.472 . 73.207 . -61.531 . 12.672 0.976 -1.549 45 . 30734 17F C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . -64.962 . 74.652 . -61.686 . 13.705 0.399 -0.988 46 . 30734 17F C35 C35 C35 C35 . C . . N 0 . . . 1 no no . . . . -63.631 . 74.646 . -62.460 . 13.535 -0.911 -0.262 47 . 30734 17F C36 C36 C36 C36 . C . . N 0 . . . 1 no no . . . . -62.904 . 75.972 . -62.752 . 14.527 -1.934 -0.818 48 . 30734 17F C37 C37 C37 C37 . C . . N 0 . . . 1 no no . . . . -61.573 . 75.967 . -63.526 . 14.354 -3.264 -0.082 49 . 30734 17F C38 C38 C38 C38 . C . . N 0 . . . 1 no no . . . . -60.846 . 77.293 . -63.819 . 15.346 -4.288 -0.638 50 . 30734 17F C39 C39 C39 C39 . C . . N 0 . . . 1 no no . . . . -59.515 . 77.287 . -64.593 . 15.173 -5.618 0.098 51 . 30734 17F C40 C40 C40 C40 . C . . N 0 . . . 1 no no . . . . -58.789 . 78.613 . -64.885 . 16.165 -6.641 -0.458 52 . 30734 17F C41 C41 C41 C41 . C . . N 0 . . . 1 no no . . . . -57.457 . 78.607 . -65.659 . 15.992 -7.971 0.278 53 . 30734 17F C42 C42 C42 C42 . C . . N 0 . . . 1 no no . . . . -56.731 . 79.933 . -65.951 . 16.984 -8.995 -0.278 54 . 30734 17F H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -71.446 . 64.175 . -73.225 . -2.547 3.318 -3.574 55 . 30734 17F H1A H1A H1A H1A . H . . N 0 . . . 1 no no . . . . -72.254 . 65.384 . -74.279 . -3.748 3.964 -2.429 56 . 30734 17F HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . -70.547 . 64.565 . -77.187 . -2.524 0.925 -4.005 57 . 30734 17F HN1A HN1A HN1A HN1A . H . . N 0 . . . 0 no no . . . . -71.785 . 65.382 . -76.505 . -2.245 0.584 -2.401 58 . 30734 17F H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -69.805 . 63.813 . -75.081 . -4.295 1.608 -1.749 59 . 30734 17F HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . -67.742 . 64.102 . -73.519 . 0.454 3.740 -2.652 60 . 30734 17F H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -67.460 . 65.283 . -70.505 . 0.102 5.629 1.099 61 . 30734 17F H4A H4A H4A H4A . H . . N 0 . . . 1 no no . . . . -68.712 . 64.022 . -70.240 . 1.429 5.037 0.069 62 . 30734 17F H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -69.001 . 66.700 . -68.961 . 1.894 4.759 2.522 63 . 30734 17F HO5 HO5 HO5 HO5 . H . . N 0 . . . 1 no no . . . . -73.152 . 61.941 . -75.091 . -6.756 2.666 -4.129 64 . 30734 17F H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -70.608 . 65.762 . -67.814 . 0.613 2.953 3.710 65 . 30734 17F H6A H6A H6A H6A . H . . N 0 . . . 1 no no . . . . -70.527 . 64.480 . -69.070 . -0.392 4.365 3.305 66 . 30734 17F H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -70.491 . 62.018 . -65.074 . -3.203 1.781 1.269 67 . 30734 17F H8A H8A H8A H8A . H . . N 0 . . . 1 no no . . . . -68.922 . 62.889 . -65.146 . -2.198 0.369 1.674 68 . 30734 17F H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . -69.667 . 64.474 . -63.505 . -3.331 0.193 3.872 69 . 30734 17F H9A H9A H9A H9A . H . . N 0 . . . 1 no no . . . . -71.317 . 63.763 . -63.510 . -4.336 1.605 3.467 70 . 30734 17F H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . -69.058 . 61.872 . -63.067 . -5.262 0.387 1.516 71 . 30734 17F H10A H10A H10A H10A . H . . N 0 . . . 0 no no . . . . -69.376 . 63.057 . -61.755 . -4.257 -1.025 1.921 72 . 30734 17F H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . -71.586 . 62.311 . -61.467 . -5.390 -1.201 4.119 73 . 30734 17F H11A H11A H11A H11A . H . . N 0 . . . 0 no no . . . . -71.579 . 61.425 . -63.030 . -6.395 0.211 3.714 74 . 30734 17F H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . -69.889 . 59.885 . -62.150 . -7.320 -1.007 1.763 75 . 30734 17F H12A H12A H12A H12A . H . . N 0 . . . 0 no no . . . . -69.890 . 60.773 . -60.589 . -6.315 -2.419 2.168 76 . 30734 17F H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . -65.394 . 66.562 . -66.893 . 4.334 1.310 1.541 77 . 30734 17F H18A H18A H18A H18A . H . . N 0 . . . 0 no no . . . . -66.567 . 67.778 . -66.284 . 3.914 1.687 -0.147 78 . 30734 17F H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . -66.831 . 66.413 . -64.214 . 5.661 3.446 -0.189 79 . 30734 17F H19A H19A H19A H19A . H . . N 0 . . . 0 no no . . . . -65.548 . 65.311 . -64.819 . 6.081 3.069 1.499 80 . 30734 17F H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . -64.084 . 66.621 . -63.784 . 6.665 0.752 0.836 81 . 30734 17F H20A H20A H20A H20A . H . . N 0 . . . 0 no no . . . . -64.445 . 67.871 . -65.023 . 6.245 1.129 -0.852 82 . 30734 17F H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . -72.635 . 60.117 . -61.372 . -7.449 -2.595 4.367 83 . 30734 17F H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . -71.623 . 58.633 . -61.371 . -8.453 -1.183 3.962 84 . 30734 17F H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . -66.610 . 68.109 . -63.263 . 7.992 2.888 -0.895 85 . 30734 17F H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . -65.242 . 67.744 . -62.157 . 8.412 2.511 0.794 86 . 30734 17F H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . -63.910 . 69.532 . -63.216 . 8.996 0.194 0.131 87 . 30734 17F H34 H34 H34 H34 . H . . N 0 . . . 1 no no . . . . -65.279 . 69.896 . -64.322 . 8.575 0.571 -1.557 88 . 30734 17F H35 H35 H35 H35 . H . . N 0 . . . 1 no no . . . . -70.859 . 60.149 . -59.054 . -9.379 -2.401 2.010 89 . 30734 17F H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . -72.655 . 60.149 . -59.098 . -8.374 -3.813 2.415 90 . 30734 17F H37 H37 H37 H37 . H . . N 0 . . . 1 no no . . . . -71.000 . 57.719 . -58.344 . -9.674 -3.889 4.720 91 . 30734 17F H38 H38 H38 H38 . H . . N 0 . . . 1 no no . . . . -73.009 . 56.405 . -59.671 . -11.986 -3.510 4.232 92 . 30734 17F H39 H39 H39 H39 . H . . N 0 . . . 1 no no . . . . -75.016 . 57.665 . -60.324 . -12.101 -1.816 2.211 93 . 30734 17F H40 H40 H40 H40 . H . . N 0 . . . 1 no no . . . . -74.761 . 58.567 . -58.791 . -10.756 -2.731 1.488 94 . 30734 17F H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . -73.227 . 60.111 . -59.954 . -12.173 -4.765 1.427 95 . 30734 17F H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . -73.483 . 59.210 . -61.487 . -13.518 -3.849 2.150 96 . 30734 17F H43 H43 H43 H43 . H . . N 0 . . . 1 no no . . . . -75.798 . 59.971 . -61.547 . -13.512 -2.307 0.208 97 . 30734 17F H44 H44 H44 H44 . H . . N 0 . . . 1 no no . . . . -75.541 . 60.872 . -60.015 . -12.167 -3.222 -0.515 98 . 30734 17F H45 H45 H45 H45 . H . . N 0 . . . 1 no no . . . . -73.990 . 62.368 . -61.153 . -13.585 -5.256 -0.575 99 . 30734 17F H46 H46 H46 H46 . H . . N 0 . . . 1 no no . . . . -74.246 . 61.467 . -62.686 . -14.929 -4.341 0.148 100 . 30734 17F H47 H47 H47 H47 . H . . N 0 . . . 1 no no . . . . -76.560 . 62.228 . -62.748 . -14.923 -2.798 -1.794 101 . 30734 17F H48 H48 H48 H48 . H . . N 0 . . . 1 no no . . . . -76.304 . 63.129 . -61.215 . -13.579 -3.714 -2.517 102 . 30734 17F H49 H49 H49 H49 . H . . N 0 . . . 1 no no . . . . -74.752 . 64.625 . -62.353 . -14.996 -5.747 -2.578 103 . 30734 17F H50 H50 H50 H50 . H . . N 0 . . . 1 no no . . . . -75.008 . 63.724 . -63.886 . -16.341 -4.832 -1.855 104 . 30734 17F H51 H51 H51 H51 . H . . N 0 . . . 1 no no . . . . -77.323 . 64.485 . -63.948 . -16.335 -3.290 -3.796 105 . 30734 17F H52 H52 H52 H52 . H . . N 0 . . . 1 no no . . . . -77.067 . 65.386 . -62.415 . -14.990 -4.205 -4.519 106 . 30734 17F H53 H53 H53 H53 . H . . N 0 . . . 1 no no . . . . -77.160 . 66.896 . -64.340 . -16.407 -6.239 -4.580 107 . 30734 17F H54 H54 H54 H54 . H . . N 0 . . . 1 no no . . . . -75.534 . 66.930 . -63.578 . -17.752 -5.324 -3.857 108 . 30734 17F H55 H55 H55 H55 . H . . N 0 . . . 1 no no . . . . -75.789 . 66.029 . -65.111 . -17.164 -4.905 -5.484 109 . 30734 17F H56 H56 H56 H56 . H . . N 0 . . . 1 no no . . . . -66.590 . 70.705 . -62.433 . 10.323 2.330 -1.600 110 . 30734 17F H57 H57 H57 H57 . H . . N 0 . . . 1 no no . . . . -65.222 . 70.340 . -61.327 . 10.743 1.953 0.088 111 . 30734 17F H58 H58 H58 H58 . H . . N 0 . . . 1 no no . . . . -63.888 . 72.072 . -62.405 . 11.327 -0.364 -0.574 112 . 30734 17F H59 H59 H59 H59 . H . . N 0 . . . 1 no no . . . . -65.256 . 72.437 . -63.511 . 10.906 0.013 -2.262 113 . 30734 17F H60 H60 H60 H60 . H . . N 0 . . . 1 no no . . . . -66.172 . 72.963 . -60.746 . 12.812 1.848 -2.170 114 . 30734 17F H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . -65.461 . 75.533 . -61.310 . 14.679 0.862 -1.044 115 . 30734 17F H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . -62.932 . 74.021 . -61.885 . 13.722 -0.764 0.802 116 . 30734 17F H63 H63 H63 H63 . H . . N 0 . . . 1 no no . . . . -63.831 . 74.173 . -63.433 . 12.518 -1.276 -0.405 117 . 30734 17F H64 H64 H64 H64 . H . . N 0 . . . 1 no no . . . . -63.603 . 76.597 . -63.327 . 14.340 -2.081 -1.882 118 . 30734 17F H65 H65 H65 H65 . H . . N 0 . . . 1 no no . . . . -62.704 . 76.445 . -61.779 . 15.544 -1.569 -0.675 119 . 30734 17F H66 H66 H66 H66 . H . . N 0 . . . 1 no no . . . . -60.874 . 75.342 . -62.951 . 14.541 -3.118 0.982 120 . 30734 17F H67 H67 H67 H67 . H . . N 0 . . . 1 no no . . . . -61.773 . 75.493 . -64.498 . 13.337 -3.629 -0.225 121 . 30734 17F H68 H68 H68 H68 . H . . N 0 . . . 1 no no . . . . -61.545 . 77.918 . -64.394 . 15.159 -4.435 -1.702 122 . 30734 17F H69 H69 H69 H69 . H . . N 0 . . . 1 no no . . . . -60.646 . 77.767 . -62.847 . 16.363 -3.923 -0.495 123 . 30734 17F H70 H70 H70 H70 . H . . N 0 . . . 1 no no . . . . -58.816 . 76.662 . -64.018 . 15.361 -5.471 1.162 124 . 30734 17F H71 H71 H71 H71 . H . . N 0 . . . 1 no no . . . . -59.715 . 76.814 . -65.566 . 14.156 -5.983 -0.045 125 . 30734 17F H72 H72 H72 H72 . H . . N 0 . . . 1 no no . . . . -59.488 . 79.238 . -65.460 . 15.978 -6.788 -1.522 126 . 30734 17F H73 H73 H73 H73 . H . . N 0 . . . 1 no no . . . . -58.589 . 79.087 . -63.912 . 17.182 -6.277 -0.315 127 . 30734 17F H74 H74 H74 H74 . H . . N 0 . . . 1 no no . . . . -56.758 . 77.982 . -65.084 . 16.180 -7.825 1.342 128 . 30734 17F H75 H75 H75 H75 . H . . N 0 . . . 1 no no . . . . -57.657 . 78.133 . -66.632 . 14.975 -8.336 0.135 129 . 30734 17F H76 H76 H76 H76 . H . . N 0 . . . 1 no no . . . . -55.805 . 79.730 . -66.509 . 16.797 -9.142 -1.342 130 . 30734 17F H77 H77 H77 H77 . H . . N 0 . . . 1 no no . . . . -57.384 . 80.584 . -66.550 . 18.001 -8.630 -0.135 131 . 30734 17F H78 H78 H78 H78 . H . . N 0 . . . 1 no no . . . . -56.485 . 80.433 . -65.002 . 16.861 -9.943 0.246 132 . 30734 17F 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 C1 O3 no N 1 . 30734 17F 2 . SING N1 C2 no N 2 . 30734 17F 3 . DOUB O1 P1 no N 3 . 30734 17F 4 . SING P1 O6 no N 4 . 30734 17F 5 . SING C2 C1 no N 5 . 30734 17F 6 . SING O2 P1 no N 6 . 30734 17F 7 . SING C3 C2 no N 7 . 30734 17F 8 . SING C3 O5 no N 8 . 30734 17F 9 . SING O3 P1 no N 9 . 30734 17F 10 . SING C4 C5 no N 10 . 30734 17F 11 . DOUB O4 C3 no N 11 . 30734 17F 12 . SING C5 C6 no N 12 . 30734 17F 13 . SING C5 O9 no N 13 . 30734 17F 14 . SING C6 O7 no N 14 . 30734 17F 15 . SING O6 C4 no N 15 . 30734 17F 16 . SING C7 C8 no N 16 . 30734 17F 17 . SING O7 C7 no N 17 . 30734 17F 18 . SING C8 C9 no N 18 . 30734 17F 19 . DOUB O8 C7 no N 19 . 30734 17F 20 . SING C9 C10 no N 20 . 30734 17F 21 . SING O9 C17 no N 21 . 30734 17F 22 . SING C10 C11 no N 22 . 30734 17F 23 . SING C11 C12 no N 23 . 30734 17F 24 . SING C12 C1X no N 24 . 30734 17F 25 . DOUB C17 O10 no N 25 . 30734 17F 26 . SING C17 C18 no N 26 . 30734 17F 27 . SING C18 C19 no N 27 . 30734 17F 28 . SING C19 C20 no N 28 . 30734 17F 29 . SING C20 C1Y no N 29 . 30734 17F 30 . SING C1Y C1Z no N 30 . 30734 17F 31 . SING C1X C2X no N 31 . 30734 17F 32 . SING C2X C21 no N 32 . 30734 17F 33 . DOUB C21 C22 no Z 33 . 30734 17F 34 . SING C22 C23 no N 34 . 30734 17F 35 . SING C23 C24 no N 35 . 30734 17F 36 . SING C24 C25 no N 36 . 30734 17F 37 . SING C25 C26 no N 37 . 30734 17F 38 . SING C26 C27 no N 38 . 30734 17F 39 . SING C27 C28 no N 39 . 30734 17F 40 . SING C28 C29 no N 40 . 30734 17F 41 . SING C29 C30 no N 41 . 30734 17F 42 . SING C1Z C31 no N 42 . 30734 17F 43 . SING C31 C32 no N 43 . 30734 17F 44 . SING C32 C33 no N 44 . 30734 17F 45 . DOUB C33 C34 no Z 45 . 30734 17F 46 . SING C34 C35 no N 46 . 30734 17F 47 . SING C35 C36 no N 47 . 30734 17F 48 . SING C36 C37 no N 48 . 30734 17F 49 . SING C37 C38 no N 49 . 30734 17F 50 . SING C38 C39 no N 50 . 30734 17F 51 . SING C39 C40 no N 51 . 30734 17F 52 . SING C40 C41 no N 52 . 30734 17F 53 . SING C41 C42 no N 53 . 30734 17F 54 . SING C1 H1 no N 54 . 30734 17F 55 . SING C1 H1A no N 55 . 30734 17F 56 . SING N1 HN1 no N 56 . 30734 17F 57 . SING N1 HN1A no N 57 . 30734 17F 58 . SING C2 H2 no N 58 . 30734 17F 59 . SING O2 HO2 no N 59 . 30734 17F 60 . SING C4 H4 no N 60 . 30734 17F 61 . SING C4 H4A no N 61 . 30734 17F 62 . SING C5 H5 no N 62 . 30734 17F 63 . SING O5 HO5 no N 63 . 30734 17F 64 . SING C6 H6 no N 64 . 30734 17F 65 . SING C6 H6A no N 65 . 30734 17F 66 . SING C8 H8 no N 66 . 30734 17F 67 . SING C8 H8A no N 67 . 30734 17F 68 . SING C9 H9 no N 68 . 30734 17F 69 . SING C9 H9A no N 69 . 30734 17F 70 . SING C10 H10 no N 70 . 30734 17F 71 . SING C10 H10A no N 71 . 30734 17F 72 . SING C11 H11 no N 72 . 30734 17F 73 . SING C11 H11A no N 73 . 30734 17F 74 . SING C12 H12 no N 74 . 30734 17F 75 . SING C12 H12A no N 75 . 30734 17F 76 . SING C18 H18 no N 76 . 30734 17F 77 . SING C18 H18A no N 77 . 30734 17F 78 . SING C19 H19 no N 78 . 30734 17F 79 . SING C19 H19A no N 79 . 30734 17F 80 . SING C20 H20 no N 80 . 30734 17F 81 . SING C20 H20A no N 81 . 30734 17F 82 . SING C1X H29 no N 82 . 30734 17F 83 . SING C1X H30 no N 83 . 30734 17F 84 . SING C1Y H31 no N 84 . 30734 17F 85 . SING C1Y H32 no N 85 . 30734 17F 86 . SING C1Z H33 no N 86 . 30734 17F 87 . SING C1Z H34 no N 87 . 30734 17F 88 . SING C2X H35 no N 88 . 30734 17F 89 . SING C2X H36 no N 89 . 30734 17F 90 . SING C21 H37 no N 90 . 30734 17F 91 . SING C22 H38 no N 91 . 30734 17F 92 . SING C23 H39 no N 92 . 30734 17F 93 . SING C23 H40 no N 93 . 30734 17F 94 . SING C24 H41 no N 94 . 30734 17F 95 . SING C24 H42 no N 95 . 30734 17F 96 . SING C25 H43 no N 96 . 30734 17F 97 . SING C25 H44 no N 97 . 30734 17F 98 . SING C26 H45 no N 98 . 30734 17F 99 . SING C26 H46 no N 99 . 30734 17F 100 . SING C27 H47 no N 100 . 30734 17F 101 . SING C27 H48 no N 101 . 30734 17F 102 . SING C28 H49 no N 102 . 30734 17F 103 . SING C28 H50 no N 103 . 30734 17F 104 . SING C29 H51 no N 104 . 30734 17F 105 . SING C29 H52 no N 105 . 30734 17F 106 . SING C30 H53 no N 106 . 30734 17F 107 . SING C30 H54 no N 107 . 30734 17F 108 . SING C30 H55 no N 108 . 30734 17F 109 . SING C31 H56 no N 109 . 30734 17F 110 . SING C31 H57 no N 110 . 30734 17F 111 . SING C32 H58 no N 111 . 30734 17F 112 . SING C32 H59 no N 112 . 30734 17F 113 . SING C33 H60 no N 113 . 30734 17F 114 . SING C34 H61 no N 114 . 30734 17F 115 . SING C35 H62 no N 115 . 30734 17F 116 . SING C35 H63 no N 116 . 30734 17F 117 . SING C36 H64 no N 117 . 30734 17F 118 . SING C36 H65 no N 118 . 30734 17F 119 . SING C37 H66 no N 119 . 30734 17F 120 . SING C37 H67 no N 120 . 30734 17F 121 . SING C38 H68 no N 121 . 30734 17F 122 . SING C38 H69 no N 122 . 30734 17F 123 . SING C39 H70 no N 123 . 30734 17F 124 . SING C39 H71 no N 124 . 30734 17F 125 . SING C40 H72 no N 125 . 30734 17F 126 . SING C40 H73 no N 126 . 30734 17F 127 . SING C41 H74 no N 127 . 30734 17F 128 . SING C41 H75 no N 128 . 30734 17F 129 . SING C42 H76 no N 129 . 30734 17F 130 . SING C42 H77 no N 130 . 30734 17F 131 . SING C42 H78 no N 131 . 30734 17F stop_ save_ save_chem_comp_GSP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GSP _Chem_comp.Entry_ID 30734 _Chem_comp.ID GSP _Chem_comp.Provenance PDB _Chem_comp.Name 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GSP _Chem_comp.PDB_code GSP _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 GSP _Chem_comp.Number_atoms_all 48 _Chem_comp.Number_atoms_nh 32 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(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 . _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 H16 N5 O13 P3 S' _Chem_comp.Formula_weight 539.246 _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 1GIA _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/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 30734 GSP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 30734 GSP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O SMILES CACTVS 3.341 30734 GSP S=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 10.04 30734 GSP XOFLBQFBSOEHOG-UUOKFMHZSA-N InChIKey InChI 1.03 30734 GSP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 30734 GSP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30734 GSP 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 5'-O-[(S)-hydroxy{[(S)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]guanosine 'SYSTEMATIC NAME' ACDLabs 10.04 30734 GSP ; [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] dihydroxyphosphinothioyl hydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30734 GSP 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 PG PG PG PG . P . . N 0 . . . 1 no no . . . . 37.221 . -32.274 . 12.474 . -1.026 -0.484 6.915 1 . 30734 GSP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 37.514 . -31.584 . 10.994 . -1.015 -1.198 5.472 2 . 30734 GSP S1G S1G S1G S1G . S . . N 0 . . . 1 no no . . . . 38.939 . -32.825 . 13.146 . -1.772 1.216 6.761 3 . 30734 GSP O2G O2G O2G O2G . O . . N 0 . . . 1 no no . . . . 36.396 . -31.275 . 13.244 . -1.900 -1.363 7.942 4 . 30734 GSP O3G O3G O3G O3G . O . . N 0 . . . 1 no no . . . . 36.476 . -33.475 . 12.007 . 0.482 -0.360 7.463 5 . 30734 GSP PB PB PB PB . P . . S 0 . . . 1 no no . . . . 36.539 . -30.736 . 10.068 . -0.128 -0.270 4.500 6 . 30734 GSP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 36.062 . -31.672 . 9.055 . -0.735 1.076 4.415 7 . 30734 GSP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 35.474 . -29.962 . 10.831 . 1.365 -0.150 5.089 8 . 30734 GSP PA PA PA PA . P . . S 0 . . . 1 no no . . . . 37.707 . -28.074 . 9.474 . 0.823 0.046 2.117 9 . 30734 GSP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 36.469 . -27.480 . 8.953 . 0.201 1.388 2.069 10 . 30734 GSP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 38.124 . -27.746 . 10.879 . 2.300 0.161 2.746 11 . 30734 GSP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 37.499 . -29.683 . 9.305 . -0.074 -0.928 3.031 12 . 30734 GSP O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 38.916 . -27.799 . 8.441 . 0.919 -0.554 0.627 13 . 30734 GSP C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 40.290 . -27.982 . 8.746 . 1.724 0.350 -0.131 14 . 30734 GSP C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 41.124 . -26.932 . 8.112 . 1.857 -0.164 -1.566 15 . 30734 GSP O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 40.934 . -26.927 . 6.670 . 0.559 -0.236 -2.196 16 . 30734 GSP C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 40.695 . -25.538 . 8.607 . 2.659 0.836 -2.427 17 . 30734 GSP O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 41.853 . -24.747 . 8.895 . 4.023 0.424 -2.534 18 . 30734 GSP C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . 39.943 . -24.929 . 7.393 . 1.965 0.783 -3.809 19 . 30734 GSP O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 40.086 . -23.530 . 7.331 . 2.881 0.339 -4.812 20 . 30734 GSP C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 40.647 . -25.588 . 6.205 . 0.825 -0.240 -3.615 21 . 30734 GSP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 39.749 . -25.681 . 5.036 . -0.366 0.176 -4.358 22 . 30734 GSP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 38.509 . -26.289 . 4.920 . -1.361 0.989 -3.898 23 . 30734 GSP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 37.992 . -26.231 . 3.746 . -2.263 1.148 -4.822 24 . 30734 GSP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 39.028 . -25.685 . 2.977 . -1.902 0.451 -5.926 25 . 30734 GSP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 39.130 . -25.486 . 1.542 . -2.480 0.259 -7.203 26 . 30734 GSP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 38.359 . -25.823 . 0.637 . -3.539 0.788 -7.495 27 . 30734 GSP N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 40.312 . -24.833 . 1.213 . -1.827 -0.519 -8.093 28 . 30734 GSP C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 41.311 . -24.534 . 2.099 . -0.646 -1.110 -7.754 29 . 30734 GSP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 42.330 . -23.811 . 1.690 . -0.008 -1.900 -8.677 30 . 30734 GSP N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 41.260 . -24.824 . 3.393 . -0.098 -0.940 -6.572 31 . 30734 GSP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 40.065 . -25.317 . 3.772 . -0.685 -0.177 -5.641 32 . 30734 GSP HOG2 HOG2 HOG2 2HOG . H . . N 0 . . . 0 no no . . . . 36.228 . -31.670 . 14.091 . -1.880 -0.901 8.791 33 . 30734 GSP HOG3 HOG3 HOG3 3HOG . H . . N 0 . . . 0 no no . . . . 36.308 . -33.870 . 12.854 . 0.831 -1.260 7.528 34 . 30734 GSP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 no no . . . . 34.891 . -29.455 . 10.277 . 1.723 -1.047 5.128 35 . 30734 GSP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 38.924 . -28.130 . 11.216 . 2.669 -0.732 2.759 36 . 30734 GSP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 40.462 . -28.033 . 9.846 . 2.713 0.423 0.321 37 . 30734 GSP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 40.638 . -29.004 . 8.470 . 1.255 1.334 -0.140 38 . 30734 GSP H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 42.184 . -27.151 . 8.376 . 2.337 -1.142 -1.574 39 . 30734 GSP H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 40.075 . -25.578 . 9.533 . 2.596 1.839 -2.005 40 . 30734 GSP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no no . . . . 41.588 . -23.887 . 9.200 . 4.472 1.083 -3.080 41 . 30734 GSP H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 38.843 . -25.108 . 7.433 . 1.559 1.760 -4.070 42 . 30734 GSP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 no no . . . . 39.625 . -23.157 . 6.588 . 3.598 0.987 -4.842 43 . 30734 GSP H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 41.546 . -25.010 . 5.887 . 1.146 -1.230 -3.938 44 . 30734 GSP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 37.956 . -26.797 . 5.728 . -1.395 1.433 -2.914 45 . 30734 GSP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 40.458 . -24.550 . 0.243 . -2.204 -0.665 -8.975 46 . 30734 GSP HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 43.074 . -23.588 . 2.350 . 0.834 -2.324 -8.451 47 . 30734 GSP HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 41.976 . -22.942 . 1.288 . -0.401 -2.039 -9.552 48 . 30734 GSP 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 PG O3B no N 1 . 30734 GSP 2 . DOUB PG S1G no N 2 . 30734 GSP 3 . SING PG O2G no N 3 . 30734 GSP 4 . SING PG O3G no N 4 . 30734 GSP 5 . SING O3B PB no N 5 . 30734 GSP 6 . SING O2G HOG2 no N 6 . 30734 GSP 7 . SING O3G HOG3 no N 7 . 30734 GSP 8 . DOUB PB O1B no N 8 . 30734 GSP 9 . SING PB O2B no N 9 . 30734 GSP 10 . SING PB O3A no N 10 . 30734 GSP 11 . SING O2B HOB2 no N 11 . 30734 GSP 12 . DOUB PA O1A no N 12 . 30734 GSP 13 . SING PA O2A no N 13 . 30734 GSP 14 . SING PA O3A no N 14 . 30734 GSP 15 . SING PA O5' no N 15 . 30734 GSP 16 . SING O2A HOA2 no N 16 . 30734 GSP 17 . SING O5' C5' no N 17 . 30734 GSP 18 . SING C5' C4' no N 18 . 30734 GSP 19 . SING C5' H5'1 no N 19 . 30734 GSP 20 . SING C5' H5'2 no N 20 . 30734 GSP 21 . SING C4' O4' no N 21 . 30734 GSP 22 . SING C4' C3' no N 22 . 30734 GSP 23 . SING C4' H4' no N 23 . 30734 GSP 24 . SING O4' C1' no N 24 . 30734 GSP 25 . SING C3' O3' no N 25 . 30734 GSP 26 . SING C3' C2' no N 26 . 30734 GSP 27 . SING C3' H3' no N 27 . 30734 GSP 28 . SING O3' HO3' no N 28 . 30734 GSP 29 . SING C2' O2' no N 29 . 30734 GSP 30 . SING C2' C1' no N 30 . 30734 GSP 31 . SING C2' H2' no N 31 . 30734 GSP 32 . SING O2' HO2' no N 32 . 30734 GSP 33 . SING C1' N9 no N 33 . 30734 GSP 34 . SING C1' H1' no N 34 . 30734 GSP 35 . SING N9 C8 yes N 35 . 30734 GSP 36 . SING N9 C4 yes N 36 . 30734 GSP 37 . DOUB C8 N7 yes N 37 . 30734 GSP 38 . SING C8 H8 no N 38 . 30734 GSP 39 . SING N7 C5 yes N 39 . 30734 GSP 40 . SING C5 C6 no N 40 . 30734 GSP 41 . DOUB C5 C4 yes N 41 . 30734 GSP 42 . DOUB C6 O6 no N 42 . 30734 GSP 43 . SING C6 N1 no N 43 . 30734 GSP 44 . SING N1 C2 no N 44 . 30734 GSP 45 . SING N1 HN1 no N 45 . 30734 GSP 46 . SING C2 N2 no N 46 . 30734 GSP 47 . DOUB C2 N3 no N 47 . 30734 GSP 48 . SING N2 HN21 no N 48 . 30734 GSP 49 . SING N2 HN22 no N 49 . 30734 GSP 50 . SING N3 C4 no N 50 . 30734 GSP stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 30734 _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 30734 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 30734 MG [Mg++] SMILES CACTVS 3.341 30734 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 30734 MG [Mg+2] SMILES ACDLabs 10.04 30734 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 30734 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30734 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 30734 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30734 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 . 30734 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30734 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '80 uM ILV 13C-methyl; Lys 15N-amide KRAS4B, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 KRAS4B '[ILV 13C-methyl; Lys 15N-amide]' . . 2 $entity_2 . . 80 . . uM . . . . 30734 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30734 _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' 100 . mM 30734 1 pH 7.4 . pH 30734 1 pressure 1 . atm 30734 1 temperature 288 . K 30734 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30734 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30734 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30734 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30734 _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' . . 30734 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30734 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30734 _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' . . 30734 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 30734 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30734 _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 . . 30734 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30734 4 . 'structure calculation' 30734 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 30734 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30734 _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 III' . 800 . . . 30734 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 30734 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30734 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30734 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 30734 _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 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 30734 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 30734 _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 '2D 1H-13C TROSY' . . . 30734 1 2 '2D 1H-15N HSQC' . . . 30734 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 . 3 . 2 5 5 LYS H H 1 8.9747 . . 1 . . . . B 5 LYS H . 30734 1 2 . 3 . 2 5 5 LYS N N 15 123.6044 . . 1 . . . . B 5 LYS N . 30734 1 3 . 3 . 2 6 6 LEU HD11 H 1 0.7630 . . 2 . . . . B 6 LEU HD11 . 30734 1 4 . 3 . 2 6 6 LEU HD12 H 1 0.7630 . . 2 . . . . B 6 LEU HD12 . 30734 1 5 . 3 . 2 6 6 LEU HD13 H 1 0.7630 . . 2 . . . . B 6 LEU HD13 . 30734 1 6 . 3 . 2 6 6 LEU CD1 C 13 23.6615 . . 2 . . . . B 6 LEU CD1 . 30734 1 7 . 3 . 2 8 8 VAL HG21 H 1 0.7528 . . 2 . . . . B 8 VAL HG21 . 30734 1 8 . 3 . 2 8 8 VAL HG22 H 1 0.7528 . . 2 . . . . B 8 VAL HG22 . 30734 1 9 . 3 . 2 8 8 VAL HG23 H 1 0.7528 . . 2 . . . . B 8 VAL HG23 . 30734 1 10 . 3 . 2 8 8 VAL CG1 C 13 17.2218 . . 2 . . . . B 8 VAL CG1 . 30734 1 11 . 3 . 2 14 14 VAL HG21 H 1 0.9725 . . 2 . . . . B 14 VAL HG21 . 30734 1 12 . 3 . 2 14 14 VAL HG22 H 1 0.9725 . . 2 . . . . B 14 VAL HG22 . 30734 1 13 . 3 . 2 14 14 VAL HG23 H 1 0.9725 . . 2 . . . . B 14 VAL HG23 . 30734 1 14 . 3 . 2 14 14 VAL CG1 C 13 19.0261 . . 2 . . . . B 14 VAL CG1 . 30734 1 15 . 3 . 2 19 19 LEU HD11 H 1 0.4104 . . 2 . . . . B 19 LEU HD11 . 30734 1 16 . 3 . 2 19 19 LEU HD12 H 1 0.4104 . . 2 . . . . B 19 LEU HD12 . 30734 1 17 . 3 . 2 19 19 LEU HD13 H 1 0.4104 . . 2 . . . . B 19 LEU HD13 . 30734 1 18 . 3 . 2 19 19 LEU HD21 H 1 0.5804 . . 2 . . . . B 19 LEU HD21 . 30734 1 19 . 3 . 2 19 19 LEU HD22 H 1 0.5804 . . 2 . . . . B 19 LEU HD22 . 30734 1 20 . 3 . 2 19 19 LEU HD23 H 1 0.5804 . . 2 . . . . B 19 LEU HD23 . 30734 1 21 . 3 . 2 19 19 LEU CD1 C 13 23.6342 . . 2 . . . . B 19 LEU CD1 . 30734 1 22 . 3 . 2 19 19 LEU CD2 C 13 22.3790 . . 2 . . . . B 19 LEU CD2 . 30734 1 23 . 3 . 2 21 21 ILE HD11 H 1 0.4182 . . 1 . . . . B 21 ILE HD11 . 30734 1 24 . 3 . 2 21 21 ILE HD12 H 1 0.4182 . . 1 . . . . B 21 ILE HD12 . 30734 1 25 . 3 . 2 21 21 ILE HD13 H 1 0.4182 . . 1 . . . . B 21 ILE HD13 . 30734 1 26 . 3 . 2 21 21 ILE CD1 C 13 8.2851 . . 1 . . . . B 21 ILE CD1 . 30734 1 27 . 3 . 2 23 23 LEU HD11 H 1 -0.4770 . . 2 . . . . B 23 LEU HD11 . 30734 1 28 . 3 . 2 23 23 LEU HD12 H 1 -0.4770 . . 2 . . . . B 23 LEU HD12 . 30734 1 29 . 3 . 2 23 23 LEU HD13 H 1 -0.4770 . . 2 . . . . B 23 LEU HD13 . 30734 1 30 . 3 . 2 23 23 LEU CD1 C 13 21.1380 . . 2 . . . . B 23 LEU CD1 . 30734 1 31 . 3 . 2 24 24 ILE HD11 H 1 0.2691 . . 1 . . . . B 24 ILE HD11 . 30734 1 32 . 3 . 2 24 24 ILE HD12 H 1 0.2691 . . 1 . . . . B 24 ILE HD12 . 30734 1 33 . 3 . 2 24 24 ILE HD13 H 1 0.2691 . . 1 . . . . B 24 ILE HD13 . 30734 1 34 . 3 . 2 24 24 ILE CD1 C 13 7.8107 . . 1 . . . . B 24 ILE CD1 . 30734 1 35 . 3 . 2 36 36 ILE HD11 H 1 0.5397 . . 1 . . . . B 36 ILE HD11 . 30734 1 36 . 3 . 2 36 36 ILE HD12 H 1 0.5397 . . 1 . . . . B 36 ILE HD12 . 30734 1 37 . 3 . 2 36 36 ILE HD13 H 1 0.5397 . . 1 . . . . B 36 ILE HD13 . 30734 1 38 . 3 . 2 36 36 ILE CD1 C 13 9.9441 . . 1 . . . . B 36 ILE CD1 . 30734 1 39 . 3 . 2 42 42 LYS H H 1 8.5522 . . 1 . . . . B 42 LYS H . 30734 1 40 . 3 . 2 42 42 LYS N N 15 122.7551 . . 1 . . . . B 42 LYS N . 30734 1 41 . 3 . 2 44 44 VAL HG11 H 1 0.5353 . . 2 . . . . B 44 VAL HG11 . 30734 1 42 . 3 . 2 44 44 VAL HG12 H 1 0.5353 . . 2 . . . . B 44 VAL HG12 . 30734 1 43 . 3 . 2 44 44 VAL HG13 H 1 0.5353 . . 2 . . . . B 44 VAL HG13 . 30734 1 44 . 3 . 2 44 44 VAL CG1 C 13 16.9621 . . 2 . . . . B 44 VAL CG1 . 30734 1 45 . 3 . 2 45 45 VAL HG11 H 1 0.4379 . . 2 . . . . B 45 VAL HG11 . 30734 1 46 . 3 . 2 45 45 VAL HG12 H 1 0.4379 . . 2 . . . . B 45 VAL HG12 . 30734 1 47 . 3 . 2 45 45 VAL HG13 H 1 0.4379 . . 2 . . . . B 45 VAL HG13 . 30734 1 48 . 3 . 2 45 45 VAL CG1 C 13 17.7963 . . 2 . . . . B 45 VAL CG1 . 30734 1 49 . 3 . 2 46 46 ILE HD11 H 1 0.2525 . . 1 . . . . B 46 ILE HD11 . 30734 1 50 . 3 . 2 46 46 ILE HD12 H 1 0.2525 . . 1 . . . . B 46 ILE HD12 . 30734 1 51 . 3 . 2 46 46 ILE HD13 H 1 0.2525 . . 1 . . . . B 46 ILE HD13 . 30734 1 52 . 3 . 2 46 46 ILE CD1 C 13 12.2953 . . 1 . . . . B 46 ILE CD1 . 30734 1 53 . 3 . 2 55 55 ILE HD11 H 1 0.3369 . . 1 . . . . B 55 ILE HD11 . 30734 1 54 . 3 . 2 55 55 ILE HD12 H 1 0.3369 . . 1 . . . . B 55 ILE HD12 . 30734 1 55 . 3 . 2 55 55 ILE HD13 H 1 0.3369 . . 1 . . . . B 55 ILE HD13 . 30734 1 56 . 3 . 2 55 55 ILE CD1 C 13 12.2715 . . 1 . . . . B 55 ILE CD1 . 30734 1 57 . 3 . 2 56 56 LEU HD11 H 1 0.5372 . . 2 . . . . B 56 LEU HD11 . 30734 1 58 . 3 . 2 56 56 LEU HD12 H 1 0.5372 . . 2 . . . . B 56 LEU HD12 . 30734 1 59 . 3 . 2 56 56 LEU HD13 H 1 0.5372 . . 2 . . . . B 56 LEU HD13 . 30734 1 60 . 3 . 2 56 56 LEU CD1 C 13 23.5842 . . 2 . . . . B 56 LEU CD1 . 30734 1 61 . 3 . 2 79 79 LEU HD11 H 1 -0.1312 . . 2 . . . . B 79 LEU HD11 . 30734 1 62 . 3 . 2 79 79 LEU HD12 H 1 -0.1312 . . 2 . . . . B 79 LEU HD12 . 30734 1 63 . 3 . 2 79 79 LEU HD13 H 1 -0.1312 . . 2 . . . . B 79 LEU HD13 . 30734 1 64 . 3 . 2 79 79 LEU HD21 H 1 -0.0150 . . 2 . . . . B 79 LEU HD21 . 30734 1 65 . 3 . 2 79 79 LEU HD22 H 1 -0.0150 . . 2 . . . . B 79 LEU HD22 . 30734 1 66 . 3 . 2 79 79 LEU HD23 H 1 -0.0150 . . 2 . . . . B 79 LEU HD23 . 30734 1 67 . 3 . 2 79 79 LEU CD1 C 13 21.7667 . . 2 . . . . B 79 LEU CD1 . 30734 1 68 . 3 . 2 79 79 LEU CD2 C 13 22.4394 . . 2 . . . . B 79 LEU CD2 . 30734 1 69 . 3 . 2 81 81 VAL HG21 H 1 0.4663 . . 2 . . . . B 81 VAL HG21 . 30734 1 70 . 3 . 2 81 81 VAL HG22 H 1 0.4663 . . 2 . . . . B 81 VAL HG22 . 30734 1 71 . 3 . 2 81 81 VAL HG23 H 1 0.4663 . . 2 . . . . B 81 VAL HG23 . 30734 1 72 . 3 . 2 81 81 VAL CG2 C 13 18.7160 . . 2 . . . . B 81 VAL CG2 . 30734 1 73 . 3 . 2 84 84 ILE HD11 H 1 0.5865 . . 1 . . . . B 84 ILE HD11 . 30734 1 74 . 3 . 2 84 84 ILE HD12 H 1 0.5865 . . 1 . . . . B 84 ILE HD12 . 30734 1 75 . 3 . 2 84 84 ILE HD13 H 1 0.5865 . . 1 . . . . B 84 ILE HD13 . 30734 1 76 . 3 . 2 84 84 ILE CD1 C 13 12.3923 . . 1 . . . . B 84 ILE CD1 . 30734 1 77 . 3 . 2 93 93 ILE HD11 H 1 0.6063 . . 1 . . . . B 93 ILE HD11 . 30734 1 78 . 3 . 2 93 93 ILE HD12 H 1 0.6063 . . 1 . . . . B 93 ILE HD12 . 30734 1 79 . 3 . 2 93 93 ILE HD13 H 1 0.6063 . . 1 . . . . B 93 ILE HD13 . 30734 1 80 . 3 . 2 93 93 ILE CD1 C 13 6.3596 . . 1 . . . . B 93 ILE CD1 . 30734 1 81 . 3 . 2 100 100 ILE HD11 H 1 0.0964 . . 1 . . . . B 100 ILE HD11 . 30734 1 82 . 3 . 2 100 100 ILE HD12 H 1 0.0964 . . 1 . . . . B 100 ILE HD12 . 30734 1 83 . 3 . 2 100 100 ILE HD13 H 1 0.0964 . . 1 . . . . B 100 ILE HD13 . 30734 1 84 . 3 . 2 100 100 ILE CD1 C 13 12.2224 . . 1 . . . . B 100 ILE CD1 . 30734 1 85 . 3 . 2 101 101 LYS H H 1 7.6228 . . 1 . . . . B 101 LYS H . 30734 1 86 . 3 . 2 101 101 LYS N N 15 116.3340 . . 1 . . . . B 101 LYS N . 30734 1 87 . 3 . 2 103 103 VAL HG11 H 1 0.8243 . . 2 . . . . B 103 VAL HG11 . 30734 1 88 . 3 . 2 103 103 VAL HG12 H 1 0.8243 . . 2 . . . . B 103 VAL HG12 . 30734 1 89 . 3 . 2 103 103 VAL HG13 H 1 0.8243 . . 2 . . . . B 103 VAL HG13 . 30734 1 90 . 3 . 2 103 103 VAL CG1 C 13 20.2974 . . 2 . . . . B 103 VAL CG1 . 30734 1 91 . 3 . 2 104 104 LYS H H 1 8.0352 . . 1 . . . . B 104 LYS H . 30734 1 92 . 3 . 2 104 104 LYS N N 15 115.6449 . . 1 . . . . B 104 LYS N . 30734 1 93 . 3 . 2 112 112 VAL HG11 H 1 0.5953 . . 2 . . . . B 112 VAL HG11 . 30734 1 94 . 3 . 2 112 112 VAL HG12 H 1 0.5953 . . 2 . . . . B 112 VAL HG12 . 30734 1 95 . 3 . 2 112 112 VAL HG13 H 1 0.5953 . . 2 . . . . B 112 VAL HG13 . 30734 1 96 . 3 . 2 112 112 VAL CG1 C 13 19.9377 . . 2 . . . . B 112 VAL CG1 . 30734 1 97 . 3 . 2 113 113 LEU HD11 H 1 0.8748 . . 2 . . . . B 113 LEU HD11 . 30734 1 98 . 3 . 2 113 113 LEU HD12 H 1 0.8748 . . 2 . . . . B 113 LEU HD12 . 30734 1 99 . 3 . 2 113 113 LEU HD13 H 1 0.8748 . . 2 . . . . B 113 LEU HD13 . 30734 1 100 . 3 . 2 113 113 LEU CD1 C 13 24.3689 . . 2 . . . . B 113 LEU CD1 . 30734 1 101 . 3 . 2 120 120 LEU HD11 H 1 0.6958 . . 2 . . . . B 120 LEU HD11 . 30734 1 102 . 3 . 2 120 120 LEU HD12 H 1 0.6958 . . 2 . . . . B 120 LEU HD12 . 30734 1 103 . 3 . 2 120 120 LEU HD13 H 1 0.6958 . . 2 . . . . B 120 LEU HD13 . 30734 1 104 . 3 . 2 120 120 LEU CD1 C 13 24.1877 . . 2 . . . . B 120 LEU CD1 . 30734 1 105 . 3 . 2 125 125 VAL HG11 H 1 -0.3248 . . 2 . . . . B 125 VAL HG11 . 30734 1 106 . 3 . 2 125 125 VAL HG12 H 1 -0.3248 . . 2 . . . . B 125 VAL HG12 . 30734 1 107 . 3 . 2 125 125 VAL HG13 H 1 -0.3248 . . 2 . . . . B 125 VAL HG13 . 30734 1 108 . 3 . 2 125 125 VAL CG1 C 13 16.1960 . . 2 . . . . B 125 VAL CG1 . 30734 1 109 . 3 . 2 128 128 LYS H H 1 8.3074 . . 1 . . . . B 128 LYS H . 30734 1 110 . 3 . 2 128 128 LYS N N 15 120.2791 . . 1 . . . . B 128 LYS N . 30734 1 111 . 3 . 2 133 133 LEU HD11 H 1 0.2014 . . 2 . . . . B 133 LEU HD11 . 30734 1 112 . 3 . 2 133 133 LEU HD12 H 1 0.2014 . . 2 . . . . B 133 LEU HD12 . 30734 1 113 . 3 . 2 133 133 LEU HD13 H 1 0.2014 . . 2 . . . . B 133 LEU HD13 . 30734 1 114 . 3 . 2 133 133 LEU CD1 C 13 22.9315 . . 2 . . . . B 133 LEU CD1 . 30734 1 115 . 3 . 2 139 139 ILE HD11 H 1 0.7118 . . 1 . . . . B 139 ILE HD11 . 30734 1 116 . 3 . 2 139 139 ILE HD12 H 1 0.7118 . . 1 . . . . B 139 ILE HD12 . 30734 1 117 . 3 . 2 139 139 ILE HD13 H 1 0.7118 . . 1 . . . . B 139 ILE HD13 . 30734 1 118 . 3 . 2 139 139 ILE CD1 C 13 12.4581 . . 1 . . . . B 139 ILE CD1 . 30734 1 119 . 3 . 2 142 142 ILE HD11 H 1 0.5035 . . 1 . . . . B 142 ILE HD11 . 30734 1 120 . 3 . 2 142 142 ILE HD12 H 1 0.5035 . . 1 . . . . B 142 ILE HD12 . 30734 1 121 . 3 . 2 142 142 ILE HD13 H 1 0.5035 . . 1 . . . . B 142 ILE HD13 . 30734 1 122 . 3 . 2 142 142 ILE CD1 C 13 10.8758 . . 1 . . . . B 142 ILE CD1 . 30734 1 123 . 3 . 2 147 147 LYS H H 1 6.7600 . . 1 . . . . B 147 LYS H . 30734 1 124 . 3 . 2 147 147 LYS N N 15 116.0120 . . 1 . . . . B 147 LYS N . 30734 1 125 . 3 . 2 159 159 LEU HD11 H 1 0.5100 . . 2 . . . . B 159 LEU HD11 . 30734 1 126 . 3 . 2 159 159 LEU HD12 H 1 0.5100 . . 2 . . . . B 159 LEU HD12 . 30734 1 127 . 3 . 2 159 159 LEU HD13 H 1 0.5100 . . 2 . . . . B 159 LEU HD13 . 30734 1 128 . 3 . 2 159 159 LEU CD1 C 13 24.3414 . . 2 . . . . B 159 LEU CD1 . 30734 1 129 . 3 . 2 160 160 VAL HG11 H 1 -0.2062 . . 2 . . . . B 160 VAL HG11 . 30734 1 130 . 3 . 2 160 160 VAL HG12 H 1 -0.2062 . . 2 . . . . B 160 VAL HG12 . 30734 1 131 . 3 . 2 160 160 VAL HG13 H 1 -0.2062 . . 2 . . . . B 160 VAL HG13 . 30734 1 132 . 3 . 2 160 160 VAL CG1 C 13 16.3508 . . 2 . . . . B 160 VAL CG1 . 30734 1 133 . 3 . 2 163 163 ILE HD11 H 1 0.5261 . . 1 . . . . B 163 ILE HD11 . 30734 1 134 . 3 . 2 163 163 ILE HD12 H 1 0.5261 . . 1 . . . . B 163 ILE HD12 . 30734 1 135 . 3 . 2 163 163 ILE HD13 H 1 0.5261 . . 1 . . . . B 163 ILE HD13 . 30734 1 136 . 3 . 2 163 163 ILE CD1 C 13 12.7591 . . 1 . . . . B 163 ILE CD1 . 30734 1 137 . 3 . 2 165 165 LYS H H 1 7.8587 . . 1 . . . . B 165 LYS H . 30734 1 138 . 3 . 2 165 165 LYS N N 15 118.2390 . . 1 . . . . B 165 LYS N . 30734 1 139 . 3 . 2 167 167 LYS H H 1 8.5978 . . 1 . . . . B 167 LYS H . 30734 1 140 . 3 . 2 167 167 LYS N N 15 118.9470 . . 1 . . . . B 167 LYS N . 30734 1 141 . 3 . 2 169 169 LYS H H 1 7.6975 . . 1 . . . . B 169 LYS H . 30734 1 142 . 3 . 2 169 169 LYS N N 15 120.4601 . . 1 . . . . B 169 LYS N . 30734 1 143 . 3 . 2 172 172 LYS H H 1 7.8817 . . 1 . . . . B 172 LYS H . 30734 1 144 . 3 . 2 172 172 LYS N N 15 122.2147 . . 1 . . . . B 172 LYS N . 30734 1 145 . 3 . 2 175 175 LYS H H 1 7.9412 . . 1 . . . . B 175 LYS H . 30734 1 146 . 3 . 2 175 175 LYS N N 15 120.2500 . . 1 . . . . B 175 LYS N . 30734 1 147 . 3 . 2 176 176 LYS H H 1 8.0111 . . 1 . . . . B 176 LYS H . 30734 1 148 . 3 . 2 176 176 LYS N N 15 121.4397 . . 1 . . . . B 176 LYS N . 30734 1 149 . 3 . 2 177 177 LYS H H 1 8.1301 . . 1 . . . . B 177 LYS H . 30734 1 150 . 3 . 2 177 177 LYS N N 15 122.6082 . . 1 . . . . B 177 LYS N . 30734 1 151 . 3 . 2 178 178 LYS H H 1 8.2050 . . 1 . . . . B 178 LYS H . 30734 1 152 . 3 . 2 178 178 LYS N N 15 123.3088 . . 1 . . . . B 178 LYS N . 30734 1 153 . 3 . 2 179 179 LYS H H 1 8.2700 . . 1 . . . . B 179 LYS H . 30734 1 154 . 3 . 2 179 179 LYS N N 15 123.7698 . . 1 . . . . B 179 LYS N . 30734 1 stop_ save_