data_30640 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30640 _Entry.Title ; NMR data-driven model of KRas-GMPPNP:RBD-CRD complex tethered to a nanodisc (state B) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-07-16 _Entry.Accession_date 2019-07-16 _Entry.Last_release_date 2019-08-16 _Entry.Original_release_date 2019-08-16 _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' 30640 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 Z. Fang Z. . . . 30640 2 K. Lee K. . . . 30640 3 G. Gasmi-Seabrook G. . . . 30640 4 M. Ikura M. . . . 30640 5 C. Marshall C. B. . . 30640 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'RAS-RAF-nanodisc complex' . 30640 'SIGNALING PROTEIN' . 30640 'protein-protein-bilayer complex' . 30640 'small GTPase' . 30640 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30640 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 41 30640 '15N chemical shifts' 198 30640 '1H chemical shifts' 318 30640 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 . . 2020-05-08 . original BMRB . 30640 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30639 'KRas-GMPPNP:RBD-CRD complex tethered to a nanodisc (state A)' 30640 PDB 6PTW . 30640 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30640 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR data-driven model of KRas-GMPPNP:RBD-CRD complex tethered to a nanodisc (state B) ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be Published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _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 Z. Fang Z. . . . 30640 1 2 K. Lee K. . . . 30640 1 3 G. Gasmi-Seabrook G. . . . 30640 1 4 M. Ikura M. . . . 30640 1 5 C. Marshall C. B. . . 30640 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30640 _Assembly.ID 1 _Assembly.Name 'Apolipoprotein A-I, GTPase KRas, RAF proto-oncogene serine/threonine-protein kinase' _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 . . . . . . . 30640 1 2 'entity_1, 2' 1 $entity_1 B C . . . . . . . 30640 1 3 'entity_2, 1' 2 $entity_2 C C . . . . . . . 30640 1 4 'entity_3, 1' 3 $entity_3 D D . . . . . . . 30640 1 5 'entity_4, 1' 4 $entity_PCW AA C . . . . . . . 30640 1 6 'entity_4, 2' 4 $entity_PCW BA C . . . . . . . 30640 1 7 'entity_4, 3' 4 $entity_PCW CA D . . . . . . . 30640 1 8 'entity_4, 4' 4 $entity_PCW BB D . . . . . . . 30640 1 9 'entity_4, 5' 4 $entity_PCW AC D . . . . . . . 30640 1 10 'entity_4, 6' 4 $entity_PCW E D . . . . . . . 30640 1 11 'entity_4, 7' 4 $entity_PCW DA D . . . . . . . 30640 1 12 'entity_4, 8' 4 $entity_PCW CB D . . . . . . . 30640 1 13 'entity_4, 9' 4 $entity_PCW BC D . . . . . . . 30640 1 14 'entity_4, 10' 4 $entity_PCW F D . . . . . . . 30640 1 15 'entity_4, 11' 4 $entity_PCW EA D . . . . . . . 30640 1 16 'entity_4, 12' 4 $entity_PCW DB D . . . . . . . 30640 1 17 'entity_4, 13' 4 $entity_PCW G D . . . . . . . 30640 1 18 'entity_4, 14' 4 $entity_PCW FA D . . . . . . . 30640 1 19 'entity_4, 15' 4 $entity_PCW EB D . . . . . . . 30640 1 20 'entity_4, 16' 4 $entity_PCW H D . . . . . . . 30640 1 21 'entity_4, 17' 4 $entity_PCW GA D . . . . . . . 30640 1 22 'entity_4, 18' 4 $entity_PCW FB D . . . . . . . 30640 1 23 'entity_4, 19' 4 $entity_PCW I D . . . . . . . 30640 1 24 'entity_4, 20' 4 $entity_PCW HA D . . . . . . . 30640 1 25 'entity_4, 21' 4 $entity_PCW GB D . . . . . . . 30640 1 26 'entity_4, 22' 4 $entity_PCW J D . . . . . . . 30640 1 27 'entity_4, 23' 4 $entity_PCW IA D . . . . . . . 30640 1 28 'entity_4, 24' 4 $entity_PCW HB D . . . . . . . 30640 1 29 'entity_4, 25' 4 $entity_PCW GC D . . . . . . . 30640 1 30 'entity_4, 26' 4 $entity_PCW K D . . . . . . . 30640 1 31 'entity_4, 27' 4 $entity_PCW JA D . . . . . . . 30640 1 32 'entity_4, 28' 4 $entity_PCW IB D . . . . . . . 30640 1 33 'entity_4, 29' 4 $entity_PCW HC D . . . . . . . 30640 1 34 'entity_4, 30' 4 $entity_PCW L D . . . . . . . 30640 1 35 'entity_4, 31' 4 $entity_PCW KA D . . . . . . . 30640 1 36 'entity_4, 32' 4 $entity_PCW JB D . . . . . . . 30640 1 37 'entity_4, 33' 4 $entity_PCW LA D . . . . . . . 30640 1 38 'entity_4, 34' 4 $entity_PCW KB D . . . . . . . 30640 1 39 'entity_4, 35' 4 $entity_PCW MA B . . . . . . . 30640 1 40 'entity_4, 36' 4 $entity_PCW LB B . . . . . . . 30640 1 41 'entity_4, 37' 4 $entity_PCW O B . . . . . . . 30640 1 42 'entity_4, 38' 4 $entity_PCW NA B . . . . . . . 30640 1 43 'entity_4, 39' 4 $entity_PCW MB B . . . . . . . 30640 1 44 'entity_4, 40' 4 $entity_PCW P B . . . . . . . 30640 1 45 'entity_4, 41' 4 $entity_PCW OA B . . . . . . . 30640 1 46 'entity_4, 42' 4 $entity_PCW Q B . . . . . . . 30640 1 47 'entity_4, 43' 4 $entity_PCW PA B . . . . . . . 30640 1 48 'entity_4, 44' 4 $entity_PCW R B . . . . . . . 30640 1 49 'entity_4, 45' 4 $entity_PCW QA B . . . . . . . 30640 1 50 'entity_4, 46' 4 $entity_PCW S B . . . . . . . 30640 1 51 'entity_4, 47' 4 $entity_PCW RA B . . . . . . . 30640 1 52 'entity_4, 48' 4 $entity_PCW T B . . . . . . . 30640 1 53 'entity_4, 49' 4 $entity_PCW SA B . . . . . . . 30640 1 54 'entity_4, 50' 4 $entity_PCW U D . . . . . . . 30640 1 55 'entity_4, 51' 4 $entity_PCW TA D . . . . . . . 30640 1 56 'entity_4, 52' 4 $entity_PCW SB D . . . . . . . 30640 1 57 'entity_4, 53' 4 $entity_PCW V D . . . . . . . 30640 1 58 'entity_4, 54' 4 $entity_PCW TB D . . . . . . . 30640 1 59 'entity_4, 55' 4 $entity_PCW W D . . . . . . . 30640 1 60 'entity_4, 56' 4 $entity_PCW UB D . . . . . . . 30640 1 61 'entity_4, 57' 4 $entity_PCW X D . . . . . . . 30640 1 62 'entity_4, 58' 4 $entity_PCW VB D . . . . . . . 30640 1 63 'entity_4, 59' 4 $entity_PCW Y D . . . . . . . 30640 1 64 'entity_4, 60' 4 $entity_PCW WB D . . . . . . . 30640 1 65 'entity_4, 61' 4 $entity_PCW Z D . . . . . . . 30640 1 66 'entity_4, 62' 4 $entity_PCW XB D . . . . . . . 30640 1 67 'entity_4, 63' 4 $entity_PCW YB D . . . . . . . 30640 1 68 'entity_4, 64' 4 $entity_PCW ZB D . . . . . . . 30640 1 69 'entity_5, 1' 5 $entity_17F CC D . . . . . . . 30640 1 70 'entity_5, 2' 5 $entity_17F DC D . . . . . . . 30640 1 71 'entity_5, 3' 5 $entity_17F EC D . . . . . . . 30640 1 72 'entity_5, 4' 5 $entity_17F FC D . . . . . . . 30640 1 73 'entity_5, 5' 5 $entity_17F M D . . . . . . . 30640 1 74 'entity_5, 6' 5 $entity_17F N B . . . . . . . 30640 1 75 'entity_5, 7' 5 $entity_17F NB B . . . . . . . 30640 1 76 'entity_5, 8' 5 $entity_17F OB B . . . . . . . 30640 1 77 'entity_5, 9' 5 $entity_17F PB B . . . . . . . 30640 1 78 'entity_5, 10' 5 $entity_17F UA D . . . . . . . 30640 1 79 'entity_5, 11' 5 $entity_17F VA D . . . . . . . 30640 1 80 'entity_5, 12' 5 $entity_17F WA D . . . . . . . 30640 1 81 'entity_5, 13' 5 $entity_17F XA D . . . . . . . 30640 1 82 'entity_5, 14' 5 $entity_17F YA D . . . . . . . 30640 1 83 'entity_5, 15' 5 $entity_17F ZA D . . . . . . . 30640 1 84 'entity_6, 1' 6 $entity_GNP QB B . . . . . . . 30640 1 85 'entity_7, 1' 7 $entity_MG RB B . . . . . . . 30640 1 86 'entity_8, 1' 8 $entity_ZN IC D . . . . . . . 30640 1 87 'entity_8, 2' 8 $entity_ZN JC D . . . . . . . 30640 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30640 _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,C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LKLLDNWDSVTSTFSKLREQ LGPVTQEFWDNLEKETEGLR QEMSKDLEEVKAKVQPYLDD FQKKWQEEMELYRQKVEPLR AELQEGARQKLHELQEKLSP LGEEMRDRARAHVDALRTHL APYSDELRQRLAARLEALKE NGGARLAEYHAKATEHLSTL SEKAKPALEDLRQGLLPVLE SFKVSFLSALEEYTKKLN ; _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 198 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'UNP residues 68-265' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 23080.129 _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 30640 1 'Apolipoprotein A1' common 30640 1 'Membrane Scaffold Protein' common 30640 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 . LEU . 30640 1 2 . LYS . 30640 1 3 . LEU . 30640 1 4 . LEU . 30640 1 5 . ASP . 30640 1 6 . ASN . 30640 1 7 . TRP . 30640 1 8 . ASP . 30640 1 9 . SER . 30640 1 10 . VAL . 30640 1 11 . THR . 30640 1 12 . SER . 30640 1 13 . THR . 30640 1 14 . PHE . 30640 1 15 . SER . 30640 1 16 . LYS . 30640 1 17 . LEU . 30640 1 18 . ARG . 30640 1 19 . GLU . 30640 1 20 . GLN . 30640 1 21 . LEU . 30640 1 22 . GLY . 30640 1 23 . PRO . 30640 1 24 . VAL . 30640 1 25 . THR . 30640 1 26 . GLN . 30640 1 27 . GLU . 30640 1 28 . PHE . 30640 1 29 . TRP . 30640 1 30 . ASP . 30640 1 31 . ASN . 30640 1 32 . LEU . 30640 1 33 . GLU . 30640 1 34 . LYS . 30640 1 35 . GLU . 30640 1 36 . THR . 30640 1 37 . GLU . 30640 1 38 . GLY . 30640 1 39 . LEU . 30640 1 40 . ARG . 30640 1 41 . GLN . 30640 1 42 . GLU . 30640 1 43 . MET . 30640 1 44 . SER . 30640 1 45 . LYS . 30640 1 46 . ASP . 30640 1 47 . LEU . 30640 1 48 . GLU . 30640 1 49 . GLU . 30640 1 50 . VAL . 30640 1 51 . LYS . 30640 1 52 . ALA . 30640 1 53 . LYS . 30640 1 54 . VAL . 30640 1 55 . GLN . 30640 1 56 . PRO . 30640 1 57 . TYR . 30640 1 58 . LEU . 30640 1 59 . ASP . 30640 1 60 . ASP . 30640 1 61 . PHE . 30640 1 62 . GLN . 30640 1 63 . LYS . 30640 1 64 . LYS . 30640 1 65 . TRP . 30640 1 66 . GLN . 30640 1 67 . GLU . 30640 1 68 . GLU . 30640 1 69 . MET . 30640 1 70 . GLU . 30640 1 71 . LEU . 30640 1 72 . TYR . 30640 1 73 . ARG . 30640 1 74 . GLN . 30640 1 75 . LYS . 30640 1 76 . VAL . 30640 1 77 . GLU . 30640 1 78 . PRO . 30640 1 79 . LEU . 30640 1 80 . ARG . 30640 1 81 . ALA . 30640 1 82 . GLU . 30640 1 83 . LEU . 30640 1 84 . GLN . 30640 1 85 . GLU . 30640 1 86 . GLY . 30640 1 87 . ALA . 30640 1 88 . ARG . 30640 1 89 . GLN . 30640 1 90 . LYS . 30640 1 91 . LEU . 30640 1 92 . HIS . 30640 1 93 . GLU . 30640 1 94 . LEU . 30640 1 95 . GLN . 30640 1 96 . GLU . 30640 1 97 . LYS . 30640 1 98 . LEU . 30640 1 99 . SER . 30640 1 100 . PRO . 30640 1 101 . LEU . 30640 1 102 . GLY . 30640 1 103 . GLU . 30640 1 104 . GLU . 30640 1 105 . MET . 30640 1 106 . ARG . 30640 1 107 . ASP . 30640 1 108 . ARG . 30640 1 109 . ALA . 30640 1 110 . ARG . 30640 1 111 . ALA . 30640 1 112 . HIS . 30640 1 113 . VAL . 30640 1 114 . ASP . 30640 1 115 . ALA . 30640 1 116 . LEU . 30640 1 117 . ARG . 30640 1 118 . THR . 30640 1 119 . HIS . 30640 1 120 . LEU . 30640 1 121 . ALA . 30640 1 122 . PRO . 30640 1 123 . TYR . 30640 1 124 . SER . 30640 1 125 . ASP . 30640 1 126 . GLU . 30640 1 127 . LEU . 30640 1 128 . ARG . 30640 1 129 . GLN . 30640 1 130 . ARG . 30640 1 131 . LEU . 30640 1 132 . ALA . 30640 1 133 . ALA . 30640 1 134 . ARG . 30640 1 135 . LEU . 30640 1 136 . GLU . 30640 1 137 . ALA . 30640 1 138 . LEU . 30640 1 139 . LYS . 30640 1 140 . GLU . 30640 1 141 . ASN . 30640 1 142 . GLY . 30640 1 143 . GLY . 30640 1 144 . ALA . 30640 1 145 . ARG . 30640 1 146 . LEU . 30640 1 147 . ALA . 30640 1 148 . GLU . 30640 1 149 . TYR . 30640 1 150 . HIS . 30640 1 151 . ALA . 30640 1 152 . LYS . 30640 1 153 . ALA . 30640 1 154 . THR . 30640 1 155 . GLU . 30640 1 156 . HIS . 30640 1 157 . LEU . 30640 1 158 . SER . 30640 1 159 . THR . 30640 1 160 . LEU . 30640 1 161 . SER . 30640 1 162 . GLU . 30640 1 163 . LYS . 30640 1 164 . ALA . 30640 1 165 . LYS . 30640 1 166 . PRO . 30640 1 167 . ALA . 30640 1 168 . LEU . 30640 1 169 . GLU . 30640 1 170 . ASP . 30640 1 171 . LEU . 30640 1 172 . ARG . 30640 1 173 . GLN . 30640 1 174 . GLY . 30640 1 175 . LEU . 30640 1 176 . LEU . 30640 1 177 . PRO . 30640 1 178 . VAL . 30640 1 179 . LEU . 30640 1 180 . GLU . 30640 1 181 . SER . 30640 1 182 . PHE . 30640 1 183 . LYS . 30640 1 184 . VAL . 30640 1 185 . SER . 30640 1 186 . PHE . 30640 1 187 . LEU . 30640 1 188 . SER . 30640 1 189 . ALA . 30640 1 190 . LEU . 30640 1 191 . GLU . 30640 1 192 . GLU . 30640 1 193 . TYR . 30640 1 194 . THR . 30640 1 195 . LYS . 30640 1 196 . LYS . 30640 1 197 . LEU . 30640 1 198 . ASN . 30640 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 . LEU 1 1 30640 1 . LYS 2 2 30640 1 . LEU 3 3 30640 1 . LEU 4 4 30640 1 . ASP 5 5 30640 1 . ASN 6 6 30640 1 . TRP 7 7 30640 1 . ASP 8 8 30640 1 . SER 9 9 30640 1 . VAL 10 10 30640 1 . THR 11 11 30640 1 . SER 12 12 30640 1 . THR 13 13 30640 1 . PHE 14 14 30640 1 . SER 15 15 30640 1 . LYS 16 16 30640 1 . LEU 17 17 30640 1 . ARG 18 18 30640 1 . GLU 19 19 30640 1 . GLN 20 20 30640 1 . LEU 21 21 30640 1 . GLY 22 22 30640 1 . PRO 23 23 30640 1 . VAL 24 24 30640 1 . THR 25 25 30640 1 . GLN 26 26 30640 1 . GLU 27 27 30640 1 . PHE 28 28 30640 1 . TRP 29 29 30640 1 . ASP 30 30 30640 1 . ASN 31 31 30640 1 . LEU 32 32 30640 1 . GLU 33 33 30640 1 . LYS 34 34 30640 1 . GLU 35 35 30640 1 . THR 36 36 30640 1 . GLU 37 37 30640 1 . GLY 38 38 30640 1 . LEU 39 39 30640 1 . ARG 40 40 30640 1 . GLN 41 41 30640 1 . GLU 42 42 30640 1 . MET 43 43 30640 1 . SER 44 44 30640 1 . LYS 45 45 30640 1 . ASP 46 46 30640 1 . LEU 47 47 30640 1 . GLU 48 48 30640 1 . GLU 49 49 30640 1 . VAL 50 50 30640 1 . LYS 51 51 30640 1 . ALA 52 52 30640 1 . LYS 53 53 30640 1 . VAL 54 54 30640 1 . GLN 55 55 30640 1 . PRO 56 56 30640 1 . TYR 57 57 30640 1 . LEU 58 58 30640 1 . ASP 59 59 30640 1 . ASP 60 60 30640 1 . PHE 61 61 30640 1 . GLN 62 62 30640 1 . LYS 63 63 30640 1 . LYS 64 64 30640 1 . TRP 65 65 30640 1 . GLN 66 66 30640 1 . GLU 67 67 30640 1 . GLU 68 68 30640 1 . MET 69 69 30640 1 . GLU 70 70 30640 1 . LEU 71 71 30640 1 . TYR 72 72 30640 1 . ARG 73 73 30640 1 . GLN 74 74 30640 1 . LYS 75 75 30640 1 . VAL 76 76 30640 1 . GLU 77 77 30640 1 . PRO 78 78 30640 1 . LEU 79 79 30640 1 . ARG 80 80 30640 1 . ALA 81 81 30640 1 . GLU 82 82 30640 1 . LEU 83 83 30640 1 . GLN 84 84 30640 1 . GLU 85 85 30640 1 . GLY 86 86 30640 1 . ALA 87 87 30640 1 . ARG 88 88 30640 1 . GLN 89 89 30640 1 . LYS 90 90 30640 1 . LEU 91 91 30640 1 . HIS 92 92 30640 1 . GLU 93 93 30640 1 . LEU 94 94 30640 1 . GLN 95 95 30640 1 . GLU 96 96 30640 1 . LYS 97 97 30640 1 . LEU 98 98 30640 1 . SER 99 99 30640 1 . PRO 100 100 30640 1 . LEU 101 101 30640 1 . GLY 102 102 30640 1 . GLU 103 103 30640 1 . GLU 104 104 30640 1 . MET 105 105 30640 1 . ARG 106 106 30640 1 . ASP 107 107 30640 1 . ARG 108 108 30640 1 . ALA 109 109 30640 1 . ARG 110 110 30640 1 . ALA 111 111 30640 1 . HIS 112 112 30640 1 . VAL 113 113 30640 1 . ASP 114 114 30640 1 . ALA 115 115 30640 1 . LEU 116 116 30640 1 . ARG 117 117 30640 1 . THR 118 118 30640 1 . HIS 119 119 30640 1 . LEU 120 120 30640 1 . ALA 121 121 30640 1 . PRO 122 122 30640 1 . TYR 123 123 30640 1 . SER 124 124 30640 1 . ASP 125 125 30640 1 . GLU 126 126 30640 1 . LEU 127 127 30640 1 . ARG 128 128 30640 1 . GLN 129 129 30640 1 . ARG 130 130 30640 1 . LEU 131 131 30640 1 . ALA 132 132 30640 1 . ALA 133 133 30640 1 . ARG 134 134 30640 1 . LEU 135 135 30640 1 . GLU 136 136 30640 1 . ALA 137 137 30640 1 . LEU 138 138 30640 1 . LYS 139 139 30640 1 . GLU 140 140 30640 1 . ASN 141 141 30640 1 . GLY 142 142 30640 1 . GLY 143 143 30640 1 . ALA 144 144 30640 1 . ARG 145 145 30640 1 . LEU 146 146 30640 1 . ALA 147 147 30640 1 . GLU 148 148 30640 1 . TYR 149 149 30640 1 . HIS 150 150 30640 1 . ALA 151 151 30640 1 . LYS 152 152 30640 1 . ALA 153 153 30640 1 . THR 154 154 30640 1 . GLU 155 155 30640 1 . HIS 156 156 30640 1 . LEU 157 157 30640 1 . SER 158 158 30640 1 . THR 159 159 30640 1 . LEU 160 160 30640 1 . SER 161 161 30640 1 . GLU 162 162 30640 1 . LYS 163 163 30640 1 . ALA 164 164 30640 1 . LYS 165 165 30640 1 . PRO 166 166 30640 1 . ALA 167 167 30640 1 . LEU 168 168 30640 1 . GLU 169 169 30640 1 . ASP 170 170 30640 1 . LEU 171 171 30640 1 . ARG 172 172 30640 1 . GLN 173 173 30640 1 . GLY 174 174 30640 1 . LEU 175 175 30640 1 . LEU 176 176 30640 1 . PRO 177 177 30640 1 . VAL 178 178 30640 1 . LEU 179 179 30640 1 . GLU 180 180 30640 1 . SER 181 181 30640 1 . PHE 182 182 30640 1 . LYS 183 183 30640 1 . VAL 184 184 30640 1 . SER 185 185 30640 1 . PHE 186 186 30640 1 . LEU 187 187 30640 1 . SER 188 188 30640 1 . ALA 189 189 30640 1 . LEU 190 190 30640 1 . GLU 191 191 30640 1 . GLU 192 192 30640 1 . TYR 193 193 30640 1 . THR 194 194 30640 1 . LYS 195 195 30640 1 . LYS 196 196 30640 1 . LEU 197 197 30640 1 . ASN 198 198 30640 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30640 _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 _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MTEYKLVVVGAGGVGKSALT 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 21116.119 _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 30640 2 Ki-Ras common 30640 2 c-K-ras common 30640 2 c-Ki-ras common 30640 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 . MET . 30640 2 2 . THR . 30640 2 3 . GLU . 30640 2 4 . TYR . 30640 2 5 . LYS . 30640 2 6 . LEU . 30640 2 7 . VAL . 30640 2 8 . VAL . 30640 2 9 . VAL . 30640 2 10 . GLY . 30640 2 11 . ALA . 30640 2 12 . GLY . 30640 2 13 . GLY . 30640 2 14 . VAL . 30640 2 15 . GLY . 30640 2 16 . LYS . 30640 2 17 . SER . 30640 2 18 . ALA . 30640 2 19 . LEU . 30640 2 20 . THR . 30640 2 21 . ILE . 30640 2 22 . GLN . 30640 2 23 . LEU . 30640 2 24 . ILE . 30640 2 25 . GLN . 30640 2 26 . ASN . 30640 2 27 . HIS . 30640 2 28 . PHE . 30640 2 29 . VAL . 30640 2 30 . ASP . 30640 2 31 . GLU . 30640 2 32 . TYR . 30640 2 33 . ASP . 30640 2 34 . PRO . 30640 2 35 . THR . 30640 2 36 . ILE . 30640 2 37 . GLU . 30640 2 38 . ASP . 30640 2 39 . SER . 30640 2 40 . TYR . 30640 2 41 . ARG . 30640 2 42 . LYS . 30640 2 43 . GLN . 30640 2 44 . VAL . 30640 2 45 . VAL . 30640 2 46 . ILE . 30640 2 47 . ASP . 30640 2 48 . GLY . 30640 2 49 . GLU . 30640 2 50 . THR . 30640 2 51 . CYS . 30640 2 52 . LEU . 30640 2 53 . LEU . 30640 2 54 . ASP . 30640 2 55 . ILE . 30640 2 56 . LEU . 30640 2 57 . ASP . 30640 2 58 . THR . 30640 2 59 . ALA . 30640 2 60 . GLY . 30640 2 61 . GLN . 30640 2 62 . GLU . 30640 2 63 . GLU . 30640 2 64 . TYR . 30640 2 65 . SER . 30640 2 66 . ALA . 30640 2 67 . MET . 30640 2 68 . ARG . 30640 2 69 . ASP . 30640 2 70 . GLN . 30640 2 71 . TYR . 30640 2 72 . MET . 30640 2 73 . ARG . 30640 2 74 . THR . 30640 2 75 . GLY . 30640 2 76 . GLU . 30640 2 77 . GLY . 30640 2 78 . PHE . 30640 2 79 . LEU . 30640 2 80 . CYS . 30640 2 81 . VAL . 30640 2 82 . PHE . 30640 2 83 . ALA . 30640 2 84 . ILE . 30640 2 85 . ASN . 30640 2 86 . ASN . 30640 2 87 . THR . 30640 2 88 . LYS . 30640 2 89 . SER . 30640 2 90 . PHE . 30640 2 91 . GLU . 30640 2 92 . ASP . 30640 2 93 . ILE . 30640 2 94 . HIS . 30640 2 95 . HIS . 30640 2 96 . TYR . 30640 2 97 . ARG . 30640 2 98 . GLU . 30640 2 99 . GLN . 30640 2 100 . ILE . 30640 2 101 . LYS . 30640 2 102 . ARG . 30640 2 103 . VAL . 30640 2 104 . LYS . 30640 2 105 . ASP . 30640 2 106 . SER . 30640 2 107 . GLU . 30640 2 108 . ASP . 30640 2 109 . VAL . 30640 2 110 . PRO . 30640 2 111 . MET . 30640 2 112 . VAL . 30640 2 113 . LEU . 30640 2 114 . VAL . 30640 2 115 . GLY . 30640 2 116 . ASN . 30640 2 117 . LYS . 30640 2 118 . CYS . 30640 2 119 . ASP . 30640 2 120 . LEU . 30640 2 121 . PRO . 30640 2 122 . SER . 30640 2 123 . ARG . 30640 2 124 . THR . 30640 2 125 . VAL . 30640 2 126 . ASP . 30640 2 127 . THR . 30640 2 128 . LYS . 30640 2 129 . GLN . 30640 2 130 . ALA . 30640 2 131 . GLN . 30640 2 132 . ASP . 30640 2 133 . LEU . 30640 2 134 . ALA . 30640 2 135 . ARG . 30640 2 136 . SER . 30640 2 137 . TYR . 30640 2 138 . GLY . 30640 2 139 . ILE . 30640 2 140 . PRO . 30640 2 141 . PHE . 30640 2 142 . ILE . 30640 2 143 . GLU . 30640 2 144 . THR . 30640 2 145 . SER . 30640 2 146 . ALA . 30640 2 147 . LYS . 30640 2 148 . THR . 30640 2 149 . ARG . 30640 2 150 . GLN . 30640 2 151 . GLY . 30640 2 152 . VAL . 30640 2 153 . ASP . 30640 2 154 . ASP . 30640 2 155 . ALA . 30640 2 156 . PHE . 30640 2 157 . TYR . 30640 2 158 . THR . 30640 2 159 . LEU . 30640 2 160 . VAL . 30640 2 161 . ARG . 30640 2 162 . GLU . 30640 2 163 . ILE . 30640 2 164 . ARG . 30640 2 165 . LYS . 30640 2 166 . HIS . 30640 2 167 . LYS . 30640 2 168 . GLU . 30640 2 169 . LYS . 30640 2 170 . MET . 30640 2 171 . SER . 30640 2 172 . LYS . 30640 2 173 . ASP . 30640 2 174 . GLY . 30640 2 175 . LYS . 30640 2 176 . LYS . 30640 2 177 . LYS . 30640 2 178 . LYS . 30640 2 179 . LYS . 30640 2 180 . LYS . 30640 2 181 . SER . 30640 2 182 . LYS . 30640 2 183 . THR . 30640 2 184 . LYS . 30640 2 185 . CYS . 30640 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 . MET 1 1 30640 2 . THR 2 2 30640 2 . GLU 3 3 30640 2 . TYR 4 4 30640 2 . LYS 5 5 30640 2 . LEU 6 6 30640 2 . VAL 7 7 30640 2 . VAL 8 8 30640 2 . VAL 9 9 30640 2 . GLY 10 10 30640 2 . ALA 11 11 30640 2 . GLY 12 12 30640 2 . GLY 13 13 30640 2 . VAL 14 14 30640 2 . GLY 15 15 30640 2 . LYS 16 16 30640 2 . SER 17 17 30640 2 . ALA 18 18 30640 2 . LEU 19 19 30640 2 . THR 20 20 30640 2 . ILE 21 21 30640 2 . GLN 22 22 30640 2 . LEU 23 23 30640 2 . ILE 24 24 30640 2 . GLN 25 25 30640 2 . ASN 26 26 30640 2 . HIS 27 27 30640 2 . PHE 28 28 30640 2 . VAL 29 29 30640 2 . ASP 30 30 30640 2 . GLU 31 31 30640 2 . TYR 32 32 30640 2 . ASP 33 33 30640 2 . PRO 34 34 30640 2 . THR 35 35 30640 2 . ILE 36 36 30640 2 . GLU 37 37 30640 2 . ASP 38 38 30640 2 . SER 39 39 30640 2 . TYR 40 40 30640 2 . ARG 41 41 30640 2 . LYS 42 42 30640 2 . GLN 43 43 30640 2 . VAL 44 44 30640 2 . VAL 45 45 30640 2 . ILE 46 46 30640 2 . ASP 47 47 30640 2 . GLY 48 48 30640 2 . GLU 49 49 30640 2 . THR 50 50 30640 2 . CYS 51 51 30640 2 . LEU 52 52 30640 2 . LEU 53 53 30640 2 . ASP 54 54 30640 2 . ILE 55 55 30640 2 . LEU 56 56 30640 2 . ASP 57 57 30640 2 . THR 58 58 30640 2 . ALA 59 59 30640 2 . GLY 60 60 30640 2 . GLN 61 61 30640 2 . GLU 62 62 30640 2 . GLU 63 63 30640 2 . TYR 64 64 30640 2 . SER 65 65 30640 2 . ALA 66 66 30640 2 . MET 67 67 30640 2 . ARG 68 68 30640 2 . ASP 69 69 30640 2 . GLN 70 70 30640 2 . TYR 71 71 30640 2 . MET 72 72 30640 2 . ARG 73 73 30640 2 . THR 74 74 30640 2 . GLY 75 75 30640 2 . GLU 76 76 30640 2 . GLY 77 77 30640 2 . PHE 78 78 30640 2 . LEU 79 79 30640 2 . CYS 80 80 30640 2 . VAL 81 81 30640 2 . PHE 82 82 30640 2 . ALA 83 83 30640 2 . ILE 84 84 30640 2 . ASN 85 85 30640 2 . ASN 86 86 30640 2 . THR 87 87 30640 2 . LYS 88 88 30640 2 . SER 89 89 30640 2 . PHE 90 90 30640 2 . GLU 91 91 30640 2 . ASP 92 92 30640 2 . ILE 93 93 30640 2 . HIS 94 94 30640 2 . HIS 95 95 30640 2 . TYR 96 96 30640 2 . ARG 97 97 30640 2 . GLU 98 98 30640 2 . GLN 99 99 30640 2 . ILE 100 100 30640 2 . LYS 101 101 30640 2 . ARG 102 102 30640 2 . VAL 103 103 30640 2 . LYS 104 104 30640 2 . ASP 105 105 30640 2 . SER 106 106 30640 2 . GLU 107 107 30640 2 . ASP 108 108 30640 2 . VAL 109 109 30640 2 . PRO 110 110 30640 2 . MET 111 111 30640 2 . VAL 112 112 30640 2 . LEU 113 113 30640 2 . VAL 114 114 30640 2 . GLY 115 115 30640 2 . ASN 116 116 30640 2 . LYS 117 117 30640 2 . CYS 118 118 30640 2 . ASP 119 119 30640 2 . LEU 120 120 30640 2 . PRO 121 121 30640 2 . SER 122 122 30640 2 . ARG 123 123 30640 2 . THR 124 124 30640 2 . VAL 125 125 30640 2 . ASP 126 126 30640 2 . THR 127 127 30640 2 . LYS 128 128 30640 2 . GLN 129 129 30640 2 . ALA 130 130 30640 2 . GLN 131 131 30640 2 . ASP 132 132 30640 2 . LEU 133 133 30640 2 . ALA 134 134 30640 2 . ARG 135 135 30640 2 . SER 136 136 30640 2 . TYR 137 137 30640 2 . GLY 138 138 30640 2 . ILE 139 139 30640 2 . PRO 140 140 30640 2 . PHE 141 141 30640 2 . ILE 142 142 30640 2 . GLU 143 143 30640 2 . THR 144 144 30640 2 . SER 145 145 30640 2 . ALA 146 146 30640 2 . LYS 147 147 30640 2 . THR 148 148 30640 2 . ARG 149 149 30640 2 . GLN 150 150 30640 2 . GLY 151 151 30640 2 . VAL 152 152 30640 2 . ASP 153 153 30640 2 . ASP 154 154 30640 2 . ALA 155 155 30640 2 . PHE 156 156 30640 2 . TYR 157 157 30640 2 . THR 158 158 30640 2 . LEU 159 159 30640 2 . VAL 160 160 30640 2 . ARG 161 161 30640 2 . GLU 162 162 30640 2 . ILE 163 163 30640 2 . ARG 164 164 30640 2 . LYS 165 165 30640 2 . HIS 166 166 30640 2 . LYS 167 167 30640 2 . GLU 168 168 30640 2 . LYS 169 169 30640 2 . MET 170 170 30640 2 . SER 171 171 30640 2 . LYS 172 172 30640 2 . ASP 173 173 30640 2 . GLY 174 174 30640 2 . LYS 175 175 30640 2 . LYS 176 176 30640 2 . LYS 177 177 30640 2 . LYS 178 178 30640 2 . LYS 179 179 30640 2 . LYS 180 180 30640 2 . SER 181 181 30640 2 . LYS 182 182 30640 2 . THR 183 183 30640 2 . LYS 184 184 30640 2 . CYS 185 185 30640 2 stop_ save_ save_entity_3 _Entity.Sf_category entity _Entity.Sf_framecode entity_3 _Entity.Entry_ID 30640 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name entity_3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID D _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NTIRVFLPNKQRTVVNVRNG MSLHDCLMKALKVRGLQPEC CAVFRLLQEHKGKKARLDWN TDAASLIGEELQVDFLDHVP LTTHNFARKTFLKLAFCDIC QKFLLNGFRCQTCGYKFHEH CSTKVPTMCVDW ; _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 132 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 3 _Entity.Fragment 'RBD-CRD (UNP residues 56-187)' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 15266.923 _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 'Proto-oncogene c-RAF' common 30640 3 Raf-1 common 30640 3 cRaf common 30640 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 . ASN . 30640 3 2 . THR . 30640 3 3 . ILE . 30640 3 4 . ARG . 30640 3 5 . VAL . 30640 3 6 . PHE . 30640 3 7 . LEU . 30640 3 8 . PRO . 30640 3 9 . ASN . 30640 3 10 . LYS . 30640 3 11 . GLN . 30640 3 12 . ARG . 30640 3 13 . THR . 30640 3 14 . VAL . 30640 3 15 . VAL . 30640 3 16 . ASN . 30640 3 17 . VAL . 30640 3 18 . ARG . 30640 3 19 . ASN . 30640 3 20 . GLY . 30640 3 21 . MET . 30640 3 22 . SER . 30640 3 23 . LEU . 30640 3 24 . HIS . 30640 3 25 . ASP . 30640 3 26 . CYS . 30640 3 27 . LEU . 30640 3 28 . MET . 30640 3 29 . LYS . 30640 3 30 . ALA . 30640 3 31 . LEU . 30640 3 32 . LYS . 30640 3 33 . VAL . 30640 3 34 . ARG . 30640 3 35 . GLY . 30640 3 36 . LEU . 30640 3 37 . GLN . 30640 3 38 . PRO . 30640 3 39 . GLU . 30640 3 40 . CYS . 30640 3 41 . CYS . 30640 3 42 . ALA . 30640 3 43 . VAL . 30640 3 44 . PHE . 30640 3 45 . ARG . 30640 3 46 . LEU . 30640 3 47 . LEU . 30640 3 48 . GLN . 30640 3 49 . GLU . 30640 3 50 . HIS . 30640 3 51 . LYS . 30640 3 52 . GLY . 30640 3 53 . LYS . 30640 3 54 . LYS . 30640 3 55 . ALA . 30640 3 56 . ARG . 30640 3 57 . LEU . 30640 3 58 . ASP . 30640 3 59 . TRP . 30640 3 60 . ASN . 30640 3 61 . THR . 30640 3 62 . ASP . 30640 3 63 . ALA . 30640 3 64 . ALA . 30640 3 65 . SER . 30640 3 66 . LEU . 30640 3 67 . ILE . 30640 3 68 . GLY . 30640 3 69 . GLU . 30640 3 70 . GLU . 30640 3 71 . LEU . 30640 3 72 . GLN . 30640 3 73 . VAL . 30640 3 74 . ASP . 30640 3 75 . PHE . 30640 3 76 . LEU . 30640 3 77 . ASP . 30640 3 78 . HIS . 30640 3 79 . VAL . 30640 3 80 . PRO . 30640 3 81 . LEU . 30640 3 82 . THR . 30640 3 83 . THR . 30640 3 84 . HIS . 30640 3 85 . ASN . 30640 3 86 . PHE . 30640 3 87 . ALA . 30640 3 88 . ARG . 30640 3 89 . LYS . 30640 3 90 . THR . 30640 3 91 . PHE . 30640 3 92 . LEU . 30640 3 93 . LYS . 30640 3 94 . LEU . 30640 3 95 . ALA . 30640 3 96 . PHE . 30640 3 97 . CYS . 30640 3 98 . ASP . 30640 3 99 . ILE . 30640 3 100 . CYS . 30640 3 101 . GLN . 30640 3 102 . LYS . 30640 3 103 . PHE . 30640 3 104 . LEU . 30640 3 105 . LEU . 30640 3 106 . ASN . 30640 3 107 . GLY . 30640 3 108 . PHE . 30640 3 109 . ARG . 30640 3 110 . CYS . 30640 3 111 . GLN . 30640 3 112 . THR . 30640 3 113 . CYS . 30640 3 114 . GLY . 30640 3 115 . TYR . 30640 3 116 . LYS . 30640 3 117 . PHE . 30640 3 118 . HIS . 30640 3 119 . GLU . 30640 3 120 . HIS . 30640 3 121 . CYS . 30640 3 122 . SER . 30640 3 123 . THR . 30640 3 124 . LYS . 30640 3 125 . VAL . 30640 3 126 . PRO . 30640 3 127 . THR . 30640 3 128 . MET . 30640 3 129 . CYS . 30640 3 130 . VAL . 30640 3 131 . ASP . 30640 3 132 . TRP . 30640 3 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 . ASN 1 1 30640 3 . THR 2 2 30640 3 . ILE 3 3 30640 3 . ARG 4 4 30640 3 . VAL 5 5 30640 3 . PHE 6 6 30640 3 . LEU 7 7 30640 3 . PRO 8 8 30640 3 . ASN 9 9 30640 3 . LYS 10 10 30640 3 . GLN 11 11 30640 3 . ARG 12 12 30640 3 . THR 13 13 30640 3 . VAL 14 14 30640 3 . VAL 15 15 30640 3 . ASN 16 16 30640 3 . VAL 17 17 30640 3 . ARG 18 18 30640 3 . ASN 19 19 30640 3 . GLY 20 20 30640 3 . MET 21 21 30640 3 . SER 22 22 30640 3 . LEU 23 23 30640 3 . HIS 24 24 30640 3 . ASP 25 25 30640 3 . CYS 26 26 30640 3 . LEU 27 27 30640 3 . MET 28 28 30640 3 . LYS 29 29 30640 3 . ALA 30 30 30640 3 . LEU 31 31 30640 3 . LYS 32 32 30640 3 . VAL 33 33 30640 3 . ARG 34 34 30640 3 . GLY 35 35 30640 3 . LEU 36 36 30640 3 . GLN 37 37 30640 3 . PRO 38 38 30640 3 . GLU 39 39 30640 3 . CYS 40 40 30640 3 . CYS 41 41 30640 3 . ALA 42 42 30640 3 . VAL 43 43 30640 3 . PHE 44 44 30640 3 . ARG 45 45 30640 3 . LEU 46 46 30640 3 . LEU 47 47 30640 3 . GLN 48 48 30640 3 . GLU 49 49 30640 3 . HIS 50 50 30640 3 . LYS 51 51 30640 3 . GLY 52 52 30640 3 . LYS 53 53 30640 3 . LYS 54 54 30640 3 . ALA 55 55 30640 3 . ARG 56 56 30640 3 . LEU 57 57 30640 3 . ASP 58 58 30640 3 . TRP 59 59 30640 3 . ASN 60 60 30640 3 . THR 61 61 30640 3 . ASP 62 62 30640 3 . ALA 63 63 30640 3 . ALA 64 64 30640 3 . SER 65 65 30640 3 . LEU 66 66 30640 3 . ILE 67 67 30640 3 . GLY 68 68 30640 3 . GLU 69 69 30640 3 . GLU 70 70 30640 3 . LEU 71 71 30640 3 . GLN 72 72 30640 3 . VAL 73 73 30640 3 . ASP 74 74 30640 3 . PHE 75 75 30640 3 . LEU 76 76 30640 3 . ASP 77 77 30640 3 . HIS 78 78 30640 3 . VAL 79 79 30640 3 . PRO 80 80 30640 3 . LEU 81 81 30640 3 . THR 82 82 30640 3 . THR 83 83 30640 3 . HIS 84 84 30640 3 . ASN 85 85 30640 3 . PHE 86 86 30640 3 . ALA 87 87 30640 3 . ARG 88 88 30640 3 . LYS 89 89 30640 3 . THR 90 90 30640 3 . PHE 91 91 30640 3 . LEU 92 92 30640 3 . LYS 93 93 30640 3 . LEU 94 94 30640 3 . ALA 95 95 30640 3 . PHE 96 96 30640 3 . CYS 97 97 30640 3 . ASP 98 98 30640 3 . ILE 99 99 30640 3 . CYS 100 100 30640 3 . GLN 101 101 30640 3 . LYS 102 102 30640 3 . PHE 103 103 30640 3 . LEU 104 104 30640 3 . LEU 105 105 30640 3 . ASN 106 106 30640 3 . GLY 107 107 30640 3 . PHE 108 108 30640 3 . ARG 109 109 30640 3 . CYS 110 110 30640 3 . GLN 111 111 30640 3 . THR 112 112 30640 3 . CYS 113 113 30640 3 . GLY 114 114 30640 3 . TYR 115 115 30640 3 . LYS 116 116 30640 3 . PHE 117 117 30640 3 . HIS 118 118 30640 3 . GLU 119 119 30640 3 . HIS 120 120 30640 3 . CYS 121 121 30640 3 . SER 122 122 30640 3 . THR 123 123 30640 3 . LYS 124 124 30640 3 . VAL 125 125 30640 3 . PRO 126 126 30640 3 . THR 127 127 30640 3 . MET 128 128 30640 3 . CYS 129 129 30640 3 . VAL 130 130 30640 3 . ASP 131 131 30640 3 . TRP 132 132 30640 3 stop_ save_ save_entity_PCW _Entity.Sf_category entity _Entity.Sf_framecode entity_PCW _Entity.Entry_ID 30640 _Entity.ID 4 _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 4 _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 30640 4 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 30640 4 PCW 'Three letter code' 30640 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 PCW $chem_comp_PCW 30640 4 stop_ save_ save_entity_17F _Entity.Sf_category entity _Entity.Sf_framecode entity_17F _Entity.Entry_ID 30640 _Entity.ID 5 _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 5 _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 30640 5 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 30640 5 17F 'Three letter code' 30640 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 17F $chem_comp_17F 30640 5 stop_ save_ save_entity_GNP _Entity.Sf_category entity _Entity.Sf_framecode entity_GNP _Entity.Entry_ID 30640 _Entity.ID 6 _Entity.BMRB_code GNP _Entity.Name entity_GNP _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 GNP _Entity.Nonpolymer_comp_label $chem_comp_GNP _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 522.196 _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 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' BMRB 30640 6 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' BMRB 30640 6 GNP 'Three letter code' 30640 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 GNP $chem_comp_GNP 30640 6 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 30640 _Entity.ID 7 _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 7 _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 30640 7 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 30640 7 MG 'Three letter code' 30640 7 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 30640 7 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 30640 _Entity.ID 8 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 8 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _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 'ZINC ION' BMRB 30640 8 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 30640 8 ZN 'Three letter code' 30640 8 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 ZN $chem_comp_ZN 30640 8 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 30640 _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 . 30640 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'KRAS, KRAS2, RASK2' . 30640 1 3 3 $entity_3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'RAF1, RAF' . 30640 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 30640 _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 BL21(DE3)' . . 469008 . . . . . plasmid . . . . . . 30640 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . plasmid . . . . . . 30640 1 3 3 $entity_3 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . plasmid . . . . . . 30640 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 30640 _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 30640 PCW CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC SMILES CACTVS 3.341 30640 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 30640 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 30640 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 30640 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 30640 PCW SNKAWJBJQDLSFF-NVKMUCNASA-O InChIKey InChI 1.03 30640 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 30640 PCW 2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30640 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 . 30640 PCW C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 6.935 . 13.951 . 5.235 . -1.206 -4.035 1.988 2 . 30640 PCW C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 6.810 . 15.418 . 4.807 . -0.137 -3.483 2.932 3 . 30640 PCW C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 2.676 . 14.086 . 3.574 . 2.770 -4.336 -2.787 4 . 30640 PCW C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 1.515 . 13.914 . 2.531 . 3.841 -3.484 -3.471 5 . 30640 PCW C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -0.807 . 13.347 . 2.160 . 5.556 -4.497 -2.134 6 . 30640 PCW C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 0.343 . 12.151 . 3.907 . 5.943 -2.369 -3.170 7 . 30640 PCW C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -0.258 . 14.502 . 4.194 . 4.408 -2.548 -1.336 8 . 30640 PCW C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 8.200 . 16.971 . 6.195 . 1.762 -1.985 2.827 9 . 30640 PCW C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 8.246 . 17.711 . 7.516 . 2.674 -1.058 2.065 10 . 30640 PCW C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . 9.049 . 19.005 . 7.417 . 3.744 -0.506 3.009 11 . 30640 PCW C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . 10.368 . 18.960 . 8.177 . 4.670 0.435 2.236 12 . 30640 PCW C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 11.527 . 18.442 . 7.337 . 5.740 0.987 3.180 13 . 30640 PCW C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 12.815 . 18.258 . 8.120 . 6.666 1.928 2.406 14 . 30640 PCW C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . 13.993 . 19.012 . 7.523 . 7.736 2.481 3.351 15 . 30640 PCW C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . 14.132 . 20.431 . 8.057 . 8.662 3.421 2.577 16 . 30640 PCW C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 15.585 . 20.919 . 7.882 . 9.716 3.966 3.507 17 . 30640 PCW C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 15.762 . 22.189 . 7.427 . 10.983 3.856 3.196 18 . 30640 PCW C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 14.492 . 23.014 . 7.133 . 11.384 3.348 1.835 19 . 30640 PCW C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . 14.687 . 23.830 . 5.864 . 12.362 4.333 1.191 20 . 30640 PCW C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . 14.668 . 25.329 . 6.109 . 12.769 3.818 -0.191 21 . 30640 PCW C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . 14.685 . 26.145 . 4.831 . 13.746 4.803 -0.836 22 . 30640 PCW C25 C25 C25 C25 . C . . N 0 . . . 1 no no . . . . 16.071 . 26.634 . 4.447 . 14.153 4.287 -2.217 23 . 30640 PCW C26 C26 C26 C26 . C . . N 0 . . . 1 no no . . . . 16.041 . 27.865 . 3.562 . 15.131 5.272 -2.862 24 . 30640 PCW C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . 16.410 . 29.141 . 4.296 . 15.538 4.756 -4.243 25 . 30640 PCW C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . 17.414 . 29.942 . 3.478 . 16.515 5.741 -4.888 26 . 30640 PCW C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . 5.644 . 12.617 . 6.906 . -3.341 -3.187 1.224 27 . 30640 PCW C32 C32 C32 C32 . C . . N 0 . . . 1 no no . . . . 4.402 . 12.683 . 7.762 . -4.222 -2.061 0.750 28 . 30640 PCW C33 C33 C33 C33 . C . . N 0 . . . 1 no no . . . . 4.613 . 13.581 . 8.978 . -5.629 -2.596 0.472 29 . 30640 PCW C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . 4.178 . 15.032 . 8.761 . -6.524 -1.452 -0.010 30 . 30640 PCW C35 C35 C35 C35 . C . . N 0 . . . 1 no no . . . . 3.752 . 15.751 . 10.040 . -7.930 -1.987 -0.288 31 . 30640 PCW C36 C36 C36 C36 . C . . N 0 . . . 1 no no . . . . 4.915 . 16.209 . 10.911 . -8.825 -0.844 -0.770 32 . 30640 PCW C37 C37 C37 C37 . C . . N 0 . . . 1 no no . . . . 4.843 . 17.675 . 11.307 . -10.231 -1.379 -1.048 33 . 30640 PCW C38 C38 C38 C38 . C . . N 0 . . . 1 no no . . . . 6.192 . 18.375 . 11.266 . -11.126 -0.236 -1.530 34 . 30640 PCW C39 C39 C39 C39 . C . . N 0 . . . 1 no no . . . . 6.075 . 19.774 . 11.907 . -12.511 -0.763 -1.804 35 . 30640 PCW C40 C40 C40 C40 . C . . N 0 . . . 1 no no . . . . 7.232 . 20.378 . 12.306 . -13.550 -0.193 -1.246 36 . 30640 PCW C41 C41 C41 C41 . C . . N 0 . . . 1 no no . . . . 8.551 . 19.603 . 12.080 . -13.383 1.092 -0.477 37 . 30640 PCW C42 C42 C42 C42 . C . . N 0 . . . 1 no no . . . . 9.554 . 19.960 . 13.171 . -14.361 2.139 -1.014 38 . 30640 PCW C43 C43 C43 C43 . C . . N 0 . . . 1 no no . . . . 10.960 . 19.440 . 12.900 . -14.191 3.443 -0.233 39 . 30640 PCW C44 C44 C44 C44 . C . . N 0 . . . 1 no no . . . . 11.917 . 20.513 . 12.402 . -15.169 4.490 -0.771 40 . 30640 PCW C45 C45 C45 C45 . C . . N 0 . . . 1 no no . . . . 13.272 . 19.965 . 11.973 . -14.999 5.795 0.010 41 . 30640 PCW C46 C46 C46 C46 . C . . N 0 . . . 1 no no . . . . 14.451 . 20.716 . 12.579 . -15.977 6.842 -0.527 42 . 30640 PCW C47 C47 C47 C47 . C . . N 0 . . . 1 no no . . . . 15.737 . 19.895 . 12.633 . -15.807 8.147 0.254 43 . 30640 PCW C48 C48 C48 C48 . C . . N 0 . . . 1 no no . . . . 16.300 . 19.730 . 14.039 . -16.785 9.194 -0.284 44 . 30640 PCW N N N N . N . . N 1 . . . 1 no no . . . . 0.221 . 13.477 . 3.222 . 4.937 -3.224 -2.528 45 . 30640 PCW O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 5.689 . 13.695 . 5.822 . -2.056 -2.950 1.530 46 . 30640 PCW O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 6.863 . 16.287 . 5.938 . 0.742 -2.590 2.198 47 . 30640 PCW O11 O11 O11 O11 . O . . N 0 . . . 1 no no . . . . 9.187 . 16.945 . 5.440 . 1.948 -2.183 4.004 48 . 30640 PCW O31 O31 O31 O31 . O . . N 0 . . . 1 no no . . . . 6.501 . 11.741 . 7.100 . -3.791 -4.303 1.330 49 . 30640 PCW O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 5.086 . 11.084 . 3.716 . -0.112 -4.876 -2.176 50 . 30640 PCW O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 4.243 . 12.170 . 1.709 . 1.665 -5.771 -0.623 51 . 30640 PCW O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 5.997 . 13.349 . 3.062 . 0.352 -3.763 0.160 52 . 30640 PCW O4P O4P O4P O4P . O . . N 0 . . . 1 no no . . . . 3.391 . 12.880 . 3.925 . 2.131 -3.568 -1.765 53 . 30640 PCW P P P P . P . . S 0 . . . 1 no no . . . . 4.679 . 12.375 . 3.106 . 1.023 -4.522 -1.091 54 . 30640 PCW H11 H11 H11 1H1 . H . . N 0 . . . 1 no no . . . . 8.073 . 13.171 . 3.517 . 0.035 -5.566 1.118 55 . 30640 PCW H12 H12 H12 2H1 . H . . N 0 . . . 1 no no . . . . 7.124 . 11.986 . 4.255 . -1.292 -5.012 0.069 56 . 30640 PCW H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 7.808 . 13.755 . 5.900 . -1.811 -4.772 2.516 57 . 30640 PCW H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . 7.575 . 15.690 . 4.043 . 0.445 -4.307 3.344 58 . 30640 PCW H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . 5.892 . 15.591 . 4.197 . -0.616 -2.934 3.743 59 . 30640 PCW H41 H41 H41 1H4 . H . . N 0 . . . 1 no no . . . . 3.393 . 14.862 . 3.219 . 3.235 -5.216 -2.343 60 . 30640 PCW H42 H42 H42 2H4 . H . . N 0 . . . 1 no no . . . . 2.288 . 14.579 . 4.495 . 2.030 -4.649 -3.523 61 . 30640 PCW H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . 1.366 . 14.837 . 1.924 . 4.228 -4.015 -4.340 62 . 30640 PCW H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . 1.799 . 13.215 . 1.709 . 3.403 -2.537 -3.789 63 . 30640 PCW H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . -1.749 . 13.028 . 2.663 . 5.948 -4.999 -3.018 64 . 30640 PCW H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . -0.925 . 14.270 . 1.547 . 6.369 -4.305 -1.434 65 . 30640 PCW H63 H63 H63 3H6 . H . . N 0 . . . 1 no no . . . . -0.499 . 12.667 . 1.331 . 4.809 -5.132 -1.658 66 . 30640 PCW H71 H71 H71 1H7 . H . . N 0 . . . 1 no no . . . . -0.599 . 11.832 . 4.410 . 5.484 -1.424 -3.463 67 . 30640 PCW H72 H72 H72 2H7 . H . . N 0 . . . 1 no no . . . . 0.699 . 11.367 . 3.198 . 6.757 -2.176 -2.470 68 . 30640 PCW H73 H73 H73 3H7 . H . . N 0 . . . 1 no no . . . . 1.197 . 12.150 . 4.623 . 6.336 -2.871 -4.055 69 . 30640 PCW H81 H81 H81 1H8 . H . . N 0 . . . 1 no no . . . . -1.200 . 14.183 . 4.697 . 3.800 -3.247 -0.762 70 . 30640 PCW H82 H82 H82 2H8 . H . . N 0 . . . 1 no no . . . . 0.532 . 14.759 . 4.936 . 5.235 -2.195 -0.721 71 . 30640 PCW H83 H83 H83 3H8 . H . . N 0 . . . 1 no no . . . . -0.372 . 15.499 . 3.709 . 3.795 -1.700 -1.642 72 . 30640 PCW H121 H121 H121 1H12 . H . . N 0 . . . 0 no no . . . . 7.220 . 17.900 . 7.910 . 2.093 -0.234 1.653 73 . 30640 PCW H122 H122 H122 2H12 . H . . N 0 . . . 0 no no . . . . 8.630 . 17.057 . 8.333 . 3.154 -1.607 1.254 74 . 30640 PCW H131 H131 H131 1H13 . H . . N 0 . . . 0 no no . . . . 9.216 . 19.285 . 6.350 . 4.325 -1.330 3.422 75 . 30640 PCW H132 H132 H132 2H13 . H . . N 0 . . . 0 no no . . . . 8.435 . 19.876 . 7.742 . 3.264 0.042 3.820 76 . 30640 PCW H141 H141 H141 1H14 . H . . N 0 . . . 0 no no . . . . 10.608 . 19.957 . 8.612 . 4.089 1.259 1.823 77 . 30640 PCW H142 H142 H142 2H14 . H . . N 0 . . . 0 no no . . . . 10.264 . 18.369 . 9.116 . 5.150 -0.113 1.425 78 . 30640 PCW H151 H151 H151 1H15 . H . . N 0 . . . 0 no no . . . . 11.244 . 17.496 . 6.817 . 6.321 0.163 3.593 79 . 30640 PCW H152 H152 H152 2H15 . H . . N 0 . . . 0 no no . . . . 11.695 . 19.098 . 6.451 . 5.260 1.536 3.991 80 . 30640 PCW H161 H161 H161 1H16 . H . . N 0 . . . 0 no no . . . . 12.670 . 18.532 . 9.191 . 6.085 2.752 1.994 81 . 30640 PCW H162 H162 H162 2H16 . H . . N 0 . . . 0 no no . . . . 13.055 . 17.175 . 8.238 . 7.145 1.380 1.595 82 . 30640 PCW H171 H171 H171 1H17 . H . . N 0 . . . 0 no no . . . . 14.940 . 18.441 . 7.663 . 8.317 1.656 3.763 83 . 30640 PCW H172 H172 H172 2H17 . H . . N 0 . . . 0 no no . . . . 13.940 . 19.011 . 6.409 . 7.256 3.029 4.162 84 . 30640 PCW H181 H181 H181 1H18 . H . . N 0 . . . 0 no no . . . . 13.397 . 21.127 . 7.589 . 8.081 4.246 2.164 85 . 30640 PCW H182 H182 H182 2H18 . H . . N 0 . . . 0 no no . . . . 13.786 . 20.516 . 9.113 . 9.141 2.873 1.766 86 . 30640 PCW H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 16.509 . 20.352 . 8.084 . 9.425 4.446 4.430 87 . 30640 PCW H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 16.810 . 22.511 . 7.310 . 11.741 4.130 3.915 88 . 30640 PCW H211 H211 H211 1H21 . H . . N 0 . . . 0 no no . . . . 13.579 . 22.374 . 7.083 . 10.498 3.252 1.208 89 . 30640 PCW H212 H212 H212 2H21 . H . . N 0 . . . 0 no no . . . . 14.196 . 23.651 . 7.999 . 11.864 2.375 1.938 90 . 30640 PCW H221 H221 H221 1H22 . H . . N 0 . . . 0 no no . . . . 15.620 . 23.525 . 5.336 . 13.248 4.429 1.818 91 . 30640 PCW H222 H222 H222 2H22 . H . . N 0 . . . 0 no no . . . . 13.937 . 23.544 . 5.089 . 11.882 5.307 1.088 92 . 30640 PCW H231 H231 H231 1H23 . H . . N 0 . . . 0 no no . . . . 13.801 . 25.614 . 6.750 . 11.883 3.722 -0.819 93 . 30640 PCW H232 H232 H232 2H23 . H . . N 0 . . . 0 no no . . . . 15.503 . 25.631 . 6.783 . 13.249 2.844 -0.089 94 . 30640 PCW H241 H241 H241 1H24 . H . . N 0 . . . 0 no no . . . . 14.219 . 25.576 . 3.992 . 14.632 4.898 -0.208 95 . 30640 PCW H242 H242 H242 2H24 . H . . N 0 . . . 0 no no . . . . 13.968 . 26.997 . 4.896 . 13.266 5.776 -0.938 96 . 30640 PCW H251 H251 H251 1H25 . H . . N 0 . . . 0 no no . . . . 16.696 . 26.810 . 5.353 . 13.267 4.191 -2.845 97 . 30640 PCW H252 H252 H252 2H25 . H . . N 0 . . . 0 no no . . . . 16.664 . 25.817 . 3.972 . 14.633 3.313 -2.115 98 . 30640 PCW H261 H261 H261 1H26 . H . . N 0 . . . 0 no no . . . . 16.687 . 27.723 . 2.664 . 16.017 5.368 -2.234 99 . 30640 PCW H262 H262 H262 2H26 . H . . N 0 . . . 0 no no . . . . 15.050 . 27.968 . 3.061 . 14.651 6.245 -2.964 100 . 30640 PCW H271 H271 H271 1H27 . H . . N 0 . . . 0 no no . . . . 15.511 . 29.744 . 4.561 . 14.652 4.660 -4.871 101 . 30640 PCW H272 H272 H272 2H27 . H . . N 0 . . . 0 no no . . . . 16.780 . 28.937 . 5.327 . 16.018 3.783 -4.141 102 . 30640 PCW H281 H281 H281 1H28 . H . . N 0 . . . 0 no no . . . . 17.685 . 30.879 . 4.017 . 16.805 5.374 -5.872 103 . 30640 PCW H282 H282 H282 2H28 . H . . N 0 . . . 0 no no . . . . 18.312 . 29.338 . 3.212 . 16.035 6.714 -4.990 104 . 30640 PCW H283 H283 H283 3H28 . H . . N 0 . . . 0 no no . . . . 17.044 . 30.145 . 2.446 . 17.401 5.837 -4.260 105 . 30640 PCW H321 H321 H321 1H32 . H . . N 0 . . . 0 no no . . . . 3.512 . 13.000 . 7.168 . -4.273 -1.290 1.518 106 . 30640 PCW H322 H322 H322 2H32 . H . . N 0 . . . 0 no no . . . . 4.055 . 11.665 . 8.059 . -3.808 -1.636 -0.165 107 . 30640 PCW H331 H331 H331 1H33 . H . . N 0 . . . 0 no no . . . . 4.109 . 13.150 . 9.875 . -5.579 -3.367 -0.297 108 . 30640 PCW H332 H332 H332 2H33 . H . . N 0 . . . 0 no no . . . . 5.673 . 13.536 . 9.318 . -6.043 -3.021 1.386 109 . 30640 PCW H341 H341 H341 1H34 . H . . N 0 . . . 0 no no . . . . 4.977 . 15.606 . 8.236 . -6.574 -0.681 0.759 110 . 30640 PCW H342 H342 H342 2H34 . H . . N 0 . . . 0 no no . . . . 3.371 . 15.088 . 7.993 . -6.109 -1.027 -0.925 111 . 30640 PCW H351 H351 H351 1H35 . H . . N 0 . . . 0 no no . . . . 3.080 . 16.608 . 9.801 . -7.880 -2.759 -1.057 112 . 30640 PCW H352 H352 H352 2H35 . H . . N 0 . . . 0 no no . . . . 3.047 . 15.117 . 10.628 . -8.344 -2.412 0.626 113 . 30640 PCW H361 H361 H361 1H36 . H . . N 0 . . . 0 no no . . . . 5.008 . 15.561 . 11.814 . -8.875 -0.073 -0.001 114 . 30640 PCW H362 H362 H362 2H36 . H . . N 0 . . . 0 no no . . . . 5.888 . 15.982 . 10.417 . -8.410 -0.419 -1.684 115 . 30640 PCW H371 H371 H371 1H37 . H . . N 0 . . . 0 no no . . . . 4.095 . 18.217 . 10.682 . -10.181 -2.150 -1.817 116 . 30640 PCW H372 H372 H372 2H37 . H . . N 0 . . . 0 no no . . . . 4.366 . 17.792 . 12.308 . -10.645 -1.804 -0.134 117 . 30640 PCW H381 H381 H381 1H38 . H . . N 0 . . . 0 no no . . . . 6.996 . 17.763 . 11.738 . -11.176 0.535 -0.761 118 . 30640 PCW H382 H382 H382 2H38 . H . . N 0 . . . 0 no no . . . . 6.609 . 18.420 . 10.233 . -10.712 0.189 -2.444 119 . 30640 PCW H39 H39 H39 H39 . H . . N 0 . . . 1 no no . . . . 5.151 . 20.350 . 12.082 . -12.646 -1.610 -2.459 120 . 30640 PCW H40 H40 H40 H40 . H . . N 0 . . . 1 no no . . . . 7.114 . 21.376 . 12.758 . -14.527 -0.645 -1.338 121 . 30640 PCW H411 H411 H411 1H41 . H . . N 0 . . . 0 no no . . . . 8.383 . 18.503 . 12.008 . -13.587 0.912 0.579 122 . 30640 PCW H412 H412 H412 2H41 . H . . N 0 . . . 0 no no . . . . 8.965 . 19.770 . 11.058 . -12.362 1.455 -0.593 123 . 30640 PCW H421 H421 H421 1H42 . H . . N 0 . . . 0 no no . . . . 9.568 . 21.060 . 13.348 . -14.157 2.318 -2.070 124 . 30640 PCW H422 H422 H422 2H42 . H . . N 0 . . . 0 no no . . . . 9.191 . 19.615 . 14.167 . -15.382 1.776 -0.898 125 . 30640 PCW H431 H431 H431 1H43 . H . . N 0 . . . 0 no no . . . . 11.373 . 18.929 . 13.801 . -14.395 3.264 0.822 126 . 30640 PCW H432 H432 H432 2H43 . H . . N 0 . . . 0 no no . . . . 10.932 . 18.576 . 12.194 . -13.170 3.806 -0.349 127 . 30640 PCW H441 H441 H441 1H44 . H . . N 0 . . . 0 no no . . . . 11.452 . 21.106 . 11.580 . -14.965 4.670 -1.826 128 . 30640 PCW H442 H442 H442 2H44 . H . . N 0 . . . 0 no no . . . . 12.039 . 21.317 . 13.164 . -16.190 4.127 -0.655 129 . 30640 PCW H451 H451 H451 1H45 . H . . N 0 . . . 0 no no . . . . 13.344 . 18.874 . 12.192 . -15.203 5.616 1.066 130 . 30640 PCW H452 H452 H452 2H45 . H . . N 0 . . . 0 no no . . . . 13.351 . 19.936 . 10.861 . -13.978 6.158 -0.106 131 . 30640 PCW H461 H461 H461 1H46 . H . . N 0 . . . 0 no no . . . . 14.621 . 21.679 . 12.044 . -15.773 7.021 -1.583 132 . 30640 PCW H462 H462 H462 2H46 . H . . N 0 . . . 0 no no . . . . 14.190 . 21.107 . 13.590 . -16.998 6.479 -0.411 133 . 30640 PCW H471 H471 H471 1H47 . H . . N 0 . . . 0 no no . . . . 15.589 . 18.901 . 12.149 . -16.011 7.967 1.309 134 . 30640 PCW H472 H472 H472 2H47 . H . . N 0 . . . 0 no no . . . . 16.506 . 20.323 . 11.949 . -14.786 8.510 0.137 135 . 30640 PCW H481 H481 H481 1H48 . H . . N 0 . . . 0 no no . . . . 17.239 . 19.130 . 14.078 . -16.581 9.373 -1.339 136 . 30640 PCW H482 H482 H482 2H48 . H . . N 0 . . . 0 no no . . . . 16.447 . 20.723 . 14.522 . -17.806 8.831 -0.168 137 . 30640 PCW H483 H483 H483 3H48 . H . . N 0 . . . 0 no no . . . . 15.530 . 19.301 . 14.722 . -16.664 10.123 0.273 138 . 30640 PCW H1P H1P H1P H1P . H . . N 0 . . . 1 no no . . . . 5.366 . 11.215 . 4.614 . -0.504 -4.037 -2.454 139 . 30640 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 . 30640 PCW 2 . SING C1 O3P no N 2 . 30640 PCW 3 . SING C1 H11 no N 3 . 30640 PCW 4 . SING C1 H12 no N 4 . 30640 PCW 5 . SING C2 C3 no N 5 . 30640 PCW 6 . SING C2 O2 no N 6 . 30640 PCW 7 . SING C2 H2 no N 7 . 30640 PCW 8 . SING C3 O3 no N 8 . 30640 PCW 9 . SING C3 H31 no N 9 . 30640 PCW 10 . SING C3 H32 no N 10 . 30640 PCW 11 . SING C4 C5 no N 11 . 30640 PCW 12 . SING C4 O4P no N 12 . 30640 PCW 13 . SING C4 H41 no N 13 . 30640 PCW 14 . SING C4 H42 no N 14 . 30640 PCW 15 . SING C5 N no N 15 . 30640 PCW 16 . SING C5 H51 no N 16 . 30640 PCW 17 . SING C5 H52 no N 17 . 30640 PCW 18 . SING C6 N no N 18 . 30640 PCW 19 . SING C6 H61 no N 19 . 30640 PCW 20 . SING C6 H62 no N 20 . 30640 PCW 21 . SING C6 H63 no N 21 . 30640 PCW 22 . SING C7 N no N 22 . 30640 PCW 23 . SING C7 H71 no N 23 . 30640 PCW 24 . SING C7 H72 no N 24 . 30640 PCW 25 . SING C7 H73 no N 25 . 30640 PCW 26 . SING C8 N no N 26 . 30640 PCW 27 . SING C8 H81 no N 27 . 30640 PCW 28 . SING C8 H82 no N 28 . 30640 PCW 29 . SING C8 H83 no N 29 . 30640 PCW 30 . SING C11 C12 no N 30 . 30640 PCW 31 . SING C11 O3 no N 31 . 30640 PCW 32 . DOUB C11 O11 no N 32 . 30640 PCW 33 . SING C12 C13 no N 33 . 30640 PCW 34 . SING C12 H121 no N 34 . 30640 PCW 35 . SING C12 H122 no N 35 . 30640 PCW 36 . SING C13 C14 no N 36 . 30640 PCW 37 . SING C13 H131 no N 37 . 30640 PCW 38 . SING C13 H132 no N 38 . 30640 PCW 39 . SING C14 C15 no N 39 . 30640 PCW 40 . SING C14 H141 no N 40 . 30640 PCW 41 . SING C14 H142 no N 41 . 30640 PCW 42 . SING C15 C16 no N 42 . 30640 PCW 43 . SING C15 H151 no N 43 . 30640 PCW 44 . SING C15 H152 no N 44 . 30640 PCW 45 . SING C16 C17 no N 45 . 30640 PCW 46 . SING C16 H161 no N 46 . 30640 PCW 47 . SING C16 H162 no N 47 . 30640 PCW 48 . SING C17 C18 no N 48 . 30640 PCW 49 . SING C17 H171 no N 49 . 30640 PCW 50 . SING C17 H172 no N 50 . 30640 PCW 51 . SING C18 C19 no N 51 . 30640 PCW 52 . SING C18 H181 no N 52 . 30640 PCW 53 . SING C18 H182 no N 53 . 30640 PCW 54 . DOUB C19 C20 no Z 54 . 30640 PCW 55 . SING C19 H19 no N 55 . 30640 PCW 56 . SING C20 C21 no N 56 . 30640 PCW 57 . SING C20 H20 no N 57 . 30640 PCW 58 . SING C21 C22 no N 58 . 30640 PCW 59 . SING C21 H211 no N 59 . 30640 PCW 60 . SING C21 H212 no N 60 . 30640 PCW 61 . SING C22 C23 no N 61 . 30640 PCW 62 . SING C22 H221 no N 62 . 30640 PCW 63 . SING C22 H222 no N 63 . 30640 PCW 64 . SING C23 C24 no N 64 . 30640 PCW 65 . SING C23 H231 no N 65 . 30640 PCW 66 . SING C23 H232 no N 66 . 30640 PCW 67 . SING C24 C25 no N 67 . 30640 PCW 68 . SING C24 H241 no N 68 . 30640 PCW 69 . SING C24 H242 no N 69 . 30640 PCW 70 . SING C25 C26 no N 70 . 30640 PCW 71 . SING C25 H251 no N 71 . 30640 PCW 72 . SING C25 H252 no N 72 . 30640 PCW 73 . SING C26 C27 no N 73 . 30640 PCW 74 . SING C26 H261 no N 74 . 30640 PCW 75 . SING C26 H262 no N 75 . 30640 PCW 76 . SING C27 C28 no N 76 . 30640 PCW 77 . SING C27 H271 no N 77 . 30640 PCW 78 . SING C27 H272 no N 78 . 30640 PCW 79 . SING C28 H281 no N 79 . 30640 PCW 80 . SING C28 H282 no N 80 . 30640 PCW 81 . SING C28 H283 no N 81 . 30640 PCW 82 . SING C31 C32 no N 82 . 30640 PCW 83 . SING C31 O2 no N 83 . 30640 PCW 84 . DOUB C31 O31 no N 84 . 30640 PCW 85 . SING C32 C33 no N 85 . 30640 PCW 86 . SING C32 H321 no N 86 . 30640 PCW 87 . SING C32 H322 no N 87 . 30640 PCW 88 . SING C33 C34 no N 88 . 30640 PCW 89 . SING C33 H331 no N 89 . 30640 PCW 90 . SING C33 H332 no N 90 . 30640 PCW 91 . SING C34 C35 no N 91 . 30640 PCW 92 . SING C34 H341 no N 92 . 30640 PCW 93 . SING C34 H342 no N 93 . 30640 PCW 94 . SING C35 C36 no N 94 . 30640 PCW 95 . SING C35 H351 no N 95 . 30640 PCW 96 . SING C35 H352 no N 96 . 30640 PCW 97 . SING C36 C37 no N 97 . 30640 PCW 98 . SING C36 H361 no N 98 . 30640 PCW 99 . SING C36 H362 no N 99 . 30640 PCW 100 . SING C37 C38 no N 100 . 30640 PCW 101 . SING C37 H371 no N 101 . 30640 PCW 102 . SING C37 H372 no N 102 . 30640 PCW 103 . SING C38 C39 no N 103 . 30640 PCW 104 . SING C38 H381 no N 104 . 30640 PCW 105 . SING C38 H382 no N 105 . 30640 PCW 106 . DOUB C39 C40 no Z 106 . 30640 PCW 107 . SING C39 H39 no N 107 . 30640 PCW 108 . SING C40 C41 no N 108 . 30640 PCW 109 . SING C40 H40 no N 109 . 30640 PCW 110 . SING C41 C42 no N 110 . 30640 PCW 111 . SING C41 H411 no N 111 . 30640 PCW 112 . SING C41 H412 no N 112 . 30640 PCW 113 . SING C42 C43 no N 113 . 30640 PCW 114 . SING C42 H421 no N 114 . 30640 PCW 115 . SING C42 H422 no N 115 . 30640 PCW 116 . SING C43 C44 no N 116 . 30640 PCW 117 . SING C43 H431 no N 117 . 30640 PCW 118 . SING C43 H432 no N 118 . 30640 PCW 119 . SING C44 C45 no N 119 . 30640 PCW 120 . SING C44 H441 no N 120 . 30640 PCW 121 . SING C44 H442 no N 121 . 30640 PCW 122 . SING C45 C46 no N 122 . 30640 PCW 123 . SING C45 H451 no N 123 . 30640 PCW 124 . SING C45 H452 no N 124 . 30640 PCW 125 . SING C46 C47 no N 125 . 30640 PCW 126 . SING C46 H461 no N 126 . 30640 PCW 127 . SING C46 H462 no N 127 . 30640 PCW 128 . SING C47 C48 no N 128 . 30640 PCW 129 . SING C47 H471 no N 129 . 30640 PCW 130 . SING C47 H472 no N 130 . 30640 PCW 131 . SING C48 H481 no N 131 . 30640 PCW 132 . SING C48 H482 no N 132 . 30640 PCW 133 . SING C48 H483 no N 133 . 30640 PCW 134 . SING O1P P no N 134 . 30640 PCW 135 . SING O1P H1P no N 135 . 30640 PCW 136 . DOUB O2P P no N 136 . 30640 PCW 137 . SING O3P P no N 137 . 30640 PCW 138 . SING O4P P no N 138 . 30640 PCW stop_ save_ save_chem_comp_17F _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_17F _Chem_comp.Entry_ID 30640 _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 30640 17F CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCCCC SMILES 'OpenEye OEToolkits' 1.7.6 30640 17F CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC SMILES CACTVS 3.370 30640 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 30640 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 30640 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 30640 17F WTBFLCSPLLEDEM-JIDRGYQWSA-N InChIKey InChI 1.03 30640 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 30640 17F O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine 'SYSTEMATIC NAME' ACDLabs 12.01 30640 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 . 30640 17F N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -70.855 . 65.042 . -76.364 . -2.948 0.741 -3.108 2 . 30640 17F O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -67.929 . 66.314 . -73.372 . -1.877 5.477 -0.927 3 . 30640 17F P1 P1 P1 P1 . P . . N 0 . . . 1 no no . . . . -69.075 . 65.478 . -72.844 . -1.099 4.246 -1.195 4 . 30640 17F C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . -70.840 . 64.142 . -75.258 . -3.852 1.832 -2.720 5 . 30640 17F O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -68.598 . 64.074 . -73.109 . -0.089 4.506 -2.421 6 . 30640 17F C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -71.682 . 62.922 . -75.469 . -4.942 1.972 -3.750 7 . 30640 17F O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -70.357 . 65.822 . -73.701 . -2.105 3.047 -1.574 8 . 30640 17F C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -68.516 . 65.104 . -70.252 . 0.645 4.743 0.767 9 . 30640 17F O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -71.269 . 61.967 . -76.173 . -4.788 1.518 -4.859 10 . 30640 17F C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . -68.754 . 65.634 . -68.848 . 1.274 4.048 1.977 11 . 30640 17F O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -72.785 . 62.794 . -74.890 . -6.086 2.601 -3.435 12 . 30640 17F C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -69.977 . 64.977 . -68.257 . 0.168 3.525 2.896 13 . 30640 17F O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . -69.306 . 65.674 . -71.272 . -0.259 3.846 0.118 14 . 30640 17F C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -70.520 . 63.832 . -66.171 . -1.760 2.126 2.802 15 . 30640 17F O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . -69.708 . 64.036 . -67.280 . -0.728 2.670 2.137 16 . 30640 17F C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -70.008 . 63.005 . -65.017 . -2.731 1.228 2.081 17 . 30640 17F O8 O8 O8 O8 . O . . N 0 . . . 1 no no . . . . -71.721 . 63.840 . -66.360 . -1.909 2.357 3.979 18 . 30640 17F C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . -70.246 . 63.548 . -63.639 . -3.803 0.746 3.060 19 . 30640 17F O9 O9 O9 O9 . O . . N 0 . . . 1 no no . . . . -67.586 . 65.551 . -68.061 . 2.093 2.938 1.525 20 . 30640 17F C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . -69.813 . 62.535 . -62.619 . -4.790 -0.166 2.328 21 . 30640 17F O10 O10 O10 O10 . O . . N 0 . . . 1 no no . . . . -67.708 . 65.038 . -65.840 . 3.813 4.320 1.405 22 . 30640 17F C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . -70.973 . 61.715 . -62.159 . -5.862 -0.648 3.307 23 . 30640 17F C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . -70.498 . 60.487 . -61.460 . -6.848 -1.560 2.575 24 . 30640 17F C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . -67.401 . 65.856 . -66.700 . 3.383 3.200 1.262 25 . 30640 17F C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . -66.267 . 66.721 . -66.243 . 4.295 2.097 0.789 26 . 30640 17F C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . -65.921 . 66.346 . -64.828 . 5.700 2.659 0.564 27 . 30640 17F C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . -64.877 . 67.236 . -64.235 . 6.626 1.539 0.083 28 . 30640 17F C1X C1X C1X C1X . C . . N 0 . . . 1 no no . . . . -71.710 . 59.661 . -60.990 . -7.920 -2.042 3.555 29 . 30640 17F C1Y C1Y C1Y C1Y . C . . N 0 . . . 1 no no . . . . -65.516 . 68.125 . -63.152 . 8.031 2.101 -0.142 30 . 30640 17F C1Z C1Z C1Z C1Z . C . . N 0 . . . 1 no no . . . . -65.006 . 69.570 . -63.307 . 8.957 0.981 -0.622 31 . 30640 17F C2X C2X C2X C2X . C . . N 0 . . . 1 no no . . . . -71.748 . 59.636 . -59.451 . -8.907 -2.954 2.822 32 . 30640 17F C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . -71.760 . 58.176 . -58.961 . -9.963 -3.429 3.787 33 . 30640 17F C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . -73.023 . 57.469 . -59.487 . -11.231 -3.283 3.493 34 . 30640 17F C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . -74.306 . 58.279 . -59.750 . -11.637 -2.799 2.125 35 . 30640 17F C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . -73.957 . 59.546 . -60.553 . -12.637 -3.782 1.512 36 . 30640 17F C25 C25 C25 C25 . C . . N 0 . . . 1 no no . . . . -75.068 . 60.536 . -60.949 . -13.049 -3.290 0.123 37 . 30640 17F C26 C26 C26 C26 . C . . N 0 . . . 1 no no . . . . -74.720 . 61.803 . -61.752 . -14.048 -4.273 -0.490 38 . 30640 17F C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . -75.830 . 62.793 . -62.149 . -14.460 -3.781 -1.879 39 . 30640 17F C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . -75.482 . 64.060 . -62.952 . -15.459 -4.764 -2.492 40 . 30640 17F C29 C29 C29 C29 . C . . N 0 . . . 1 no no . . . . -76.593 . 65.050 . -63.349 . -15.872 -4.273 -3.881 41 . 30640 17F C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . -76.244 . 66.317 . -64.152 . -16.871 -5.256 -4.495 42 . 30640 17F C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . -65.494 . 70.666 . -62.342 . 10.362 1.543 -0.847 43 . 30640 17F C32 C32 C32 C32 . C . . N 0 . . . 1 no no . . . . -64.984 . 72.111 . -62.496 . 11.288 0.423 -1.327 44 . 30640 17F C33 C33 C33 C33 . C . . N 0 . . . 1 no no . . . . -65.472 . 73.207 . -61.531 . 12.672 0.976 -1.549 45 . 30640 17F C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . -64.962 . 74.652 . -61.686 . 13.705 0.399 -0.988 46 . 30640 17F C35 C35 C35 C35 . C . . N 0 . . . 1 no no . . . . -63.631 . 74.646 . -62.460 . 13.535 -0.911 -0.262 47 . 30640 17F C36 C36 C36 C36 . C . . N 0 . . . 1 no no . . . . -62.904 . 75.972 . -62.752 . 14.527 -1.934 -0.818 48 . 30640 17F C37 C37 C37 C37 . C . . N 0 . . . 1 no no . . . . -61.573 . 75.967 . -63.526 . 14.354 -3.264 -0.082 49 . 30640 17F C38 C38 C38 C38 . C . . N 0 . . . 1 no no . . . . -60.846 . 77.293 . -63.819 . 15.346 -4.288 -0.638 50 . 30640 17F C39 C39 C39 C39 . C . . N 0 . . . 1 no no . . . . -59.515 . 77.287 . -64.593 . 15.173 -5.618 0.098 51 . 30640 17F C40 C40 C40 C40 . C . . N 0 . . . 1 no no . . . . -58.789 . 78.613 . -64.885 . 16.165 -6.641 -0.458 52 . 30640 17F C41 C41 C41 C41 . C . . N 0 . . . 1 no no . . . . -57.457 . 78.607 . -65.659 . 15.992 -7.971 0.278 53 . 30640 17F C42 C42 C42 C42 . C . . N 0 . . . 1 no no . . . . -56.731 . 79.933 . -65.951 . 16.984 -8.995 -0.278 54 . 30640 17F H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -71.446 . 64.175 . -73.225 . -2.547 3.318 -3.574 55 . 30640 17F H1A H1A H1A H1A . H . . N 0 . . . 1 no no . . . . -72.254 . 65.384 . -74.279 . -3.748 3.964 -2.429 56 . 30640 17F HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . -70.547 . 64.565 . -77.187 . -2.524 0.925 -4.005 57 . 30640 17F HN1A HN1A HN1A HN1A . H . . N 0 . . . 0 no no . . . . -71.785 . 65.382 . -76.505 . -2.245 0.584 -2.401 58 . 30640 17F H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -69.805 . 63.813 . -75.081 . -4.295 1.608 -1.749 59 . 30640 17F HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . -67.742 . 64.102 . -73.519 . 0.454 3.740 -2.652 60 . 30640 17F H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -67.460 . 65.283 . -70.505 . 0.102 5.629 1.099 61 . 30640 17F H4A H4A H4A H4A . H . . N 0 . . . 1 no no . . . . -68.712 . 64.022 . -70.240 . 1.429 5.037 0.069 62 . 30640 17F H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -69.001 . 66.700 . -68.961 . 1.894 4.759 2.522 63 . 30640 17F HO5 HO5 HO5 HO5 . H . . N 0 . . . 1 no no . . . . -73.152 . 61.941 . -75.091 . -6.756 2.666 -4.129 64 . 30640 17F H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -70.608 . 65.762 . -67.814 . 0.613 2.953 3.710 65 . 30640 17F H6A H6A H6A H6A . H . . N 0 . . . 1 no no . . . . -70.527 . 64.480 . -69.070 . -0.392 4.365 3.305 66 . 30640 17F H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -70.491 . 62.018 . -65.074 . -3.203 1.781 1.269 67 . 30640 17F H8A H8A H8A H8A . H . . N 0 . . . 1 no no . . . . -68.922 . 62.889 . -65.146 . -2.198 0.369 1.674 68 . 30640 17F H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . -69.667 . 64.474 . -63.505 . -3.331 0.193 3.872 69 . 30640 17F H9A H9A H9A H9A . H . . N 0 . . . 1 no no . . . . -71.317 . 63.763 . -63.510 . -4.336 1.605 3.467 70 . 30640 17F H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . -69.058 . 61.872 . -63.067 . -5.262 0.387 1.516 71 . 30640 17F H10A H10A H10A H10A . H . . N 0 . . . 0 no no . . . . -69.376 . 63.057 . -61.755 . -4.257 -1.025 1.921 72 . 30640 17F H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . -71.586 . 62.311 . -61.467 . -5.390 -1.201 4.119 73 . 30640 17F H11A H11A H11A H11A . H . . N 0 . . . 0 no no . . . . -71.579 . 61.425 . -63.030 . -6.395 0.211 3.714 74 . 30640 17F H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . -69.889 . 59.885 . -62.150 . -7.320 -1.007 1.763 75 . 30640 17F H12A H12A H12A H12A . H . . N 0 . . . 0 no no . . . . -69.890 . 60.773 . -60.589 . -6.315 -2.419 2.168 76 . 30640 17F H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . -65.394 . 66.562 . -66.893 . 4.334 1.310 1.541 77 . 30640 17F H18A H18A H18A H18A . H . . N 0 . . . 0 no no . . . . -66.567 . 67.778 . -66.284 . 3.914 1.687 -0.147 78 . 30640 17F H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . -66.831 . 66.413 . -64.214 . 5.661 3.446 -0.189 79 . 30640 17F H19A H19A H19A H19A . H . . N 0 . . . 0 no no . . . . -65.548 . 65.311 . -64.819 . 6.081 3.069 1.499 80 . 30640 17F H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . -64.084 . 66.621 . -63.784 . 6.665 0.752 0.836 81 . 30640 17F H20A H20A H20A H20A . H . . N 0 . . . 0 no no . . . . -64.445 . 67.871 . -65.023 . 6.245 1.129 -0.852 82 . 30640 17F H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . -72.635 . 60.117 . -61.372 . -7.449 -2.595 4.367 83 . 30640 17F H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . -71.623 . 58.633 . -61.371 . -8.453 -1.183 3.962 84 . 30640 17F H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . -66.610 . 68.109 . -63.263 . 7.992 2.888 -0.895 85 . 30640 17F H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . -65.242 . 67.744 . -62.157 . 8.412 2.511 0.794 86 . 30640 17F H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . -63.910 . 69.532 . -63.216 . 8.996 0.194 0.131 87 . 30640 17F H34 H34 H34 H34 . H . . N 0 . . . 1 no no . . . . -65.279 . 69.896 . -64.322 . 8.575 0.571 -1.557 88 . 30640 17F H35 H35 H35 H35 . H . . N 0 . . . 1 no no . . . . -70.859 . 60.149 . -59.054 . -9.379 -2.401 2.010 89 . 30640 17F H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . -72.655 . 60.149 . -59.098 . -8.374 -3.813 2.415 90 . 30640 17F H37 H37 H37 H37 . H . . N 0 . . . 1 no no . . . . -71.000 . 57.719 . -58.344 . -9.674 -3.889 4.720 91 . 30640 17F H38 H38 H38 H38 . H . . N 0 . . . 1 no no . . . . -73.009 . 56.405 . -59.671 . -11.986 -3.510 4.232 92 . 30640 17F H39 H39 H39 H39 . H . . N 0 . . . 1 no no . . . . -75.016 . 57.665 . -60.324 . -12.101 -1.816 2.211 93 . 30640 17F H40 H40 H40 H40 . H . . N 0 . . . 1 no no . . . . -74.761 . 58.567 . -58.791 . -10.756 -2.731 1.488 94 . 30640 17F H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . -73.227 . 60.111 . -59.954 . -12.173 -4.765 1.427 95 . 30640 17F H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . -73.483 . 59.210 . -61.487 . -13.518 -3.849 2.150 96 . 30640 17F H43 H43 H43 H43 . H . . N 0 . . . 1 no no . . . . -75.798 . 59.971 . -61.547 . -13.512 -2.307 0.208 97 . 30640 17F H44 H44 H44 H44 . H . . N 0 . . . 1 no no . . . . -75.541 . 60.872 . -60.015 . -12.167 -3.222 -0.515 98 . 30640 17F H45 H45 H45 H45 . H . . N 0 . . . 1 no no . . . . -73.990 . 62.368 . -61.153 . -13.585 -5.256 -0.575 99 . 30640 17F H46 H46 H46 H46 . H . . N 0 . . . 1 no no . . . . -74.246 . 61.467 . -62.686 . -14.929 -4.341 0.148 100 . 30640 17F H47 H47 H47 H47 . H . . N 0 . . . 1 no no . . . . -76.560 . 62.228 . -62.748 . -14.923 -2.798 -1.794 101 . 30640 17F H48 H48 H48 H48 . H . . N 0 . . . 1 no no . . . . -76.304 . 63.129 . -61.215 . -13.579 -3.714 -2.517 102 . 30640 17F H49 H49 H49 H49 . H . . N 0 . . . 1 no no . . . . -74.752 . 64.625 . -62.353 . -14.996 -5.747 -2.578 103 . 30640 17F H50 H50 H50 H50 . H . . N 0 . . . 1 no no . . . . -75.008 . 63.724 . -63.886 . -16.341 -4.832 -1.855 104 . 30640 17F H51 H51 H51 H51 . H . . N 0 . . . 1 no no . . . . -77.323 . 64.485 . -63.948 . -16.335 -3.290 -3.796 105 . 30640 17F H52 H52 H52 H52 . H . . N 0 . . . 1 no no . . . . -77.067 . 65.386 . -62.415 . -14.990 -4.205 -4.519 106 . 30640 17F H53 H53 H53 H53 . H . . N 0 . . . 1 no no . . . . -77.160 . 66.896 . -64.340 . -16.407 -6.239 -4.580 107 . 30640 17F H54 H54 H54 H54 . H . . N 0 . . . 1 no no . . . . -75.534 . 66.930 . -63.578 . -17.752 -5.324 -3.857 108 . 30640 17F H55 H55 H55 H55 . H . . N 0 . . . 1 no no . . . . -75.789 . 66.029 . -65.111 . -17.164 -4.905 -5.484 109 . 30640 17F H56 H56 H56 H56 . H . . N 0 . . . 1 no no . . . . -66.590 . 70.705 . -62.433 . 10.323 2.330 -1.600 110 . 30640 17F H57 H57 H57 H57 . H . . N 0 . . . 1 no no . . . . -65.222 . 70.340 . -61.327 . 10.743 1.953 0.088 111 . 30640 17F H58 H58 H58 H58 . H . . N 0 . . . 1 no no . . . . -63.888 . 72.072 . -62.405 . 11.327 -0.364 -0.574 112 . 30640 17F H59 H59 H59 H59 . H . . N 0 . . . 1 no no . . . . -65.256 . 72.437 . -63.511 . 10.906 0.013 -2.262 113 . 30640 17F H60 H60 H60 H60 . H . . N 0 . . . 1 no no . . . . -66.172 . 72.963 . -60.746 . 12.812 1.848 -2.170 114 . 30640 17F H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . -65.461 . 75.533 . -61.310 . 14.679 0.862 -1.044 115 . 30640 17F H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . -62.932 . 74.021 . -61.885 . 13.722 -0.764 0.802 116 . 30640 17F H63 H63 H63 H63 . H . . N 0 . . . 1 no no . . . . -63.831 . 74.173 . -63.433 . 12.518 -1.276 -0.405 117 . 30640 17F H64 H64 H64 H64 . H . . N 0 . . . 1 no no . . . . -63.603 . 76.597 . -63.327 . 14.340 -2.081 -1.882 118 . 30640 17F H65 H65 H65 H65 . H . . N 0 . . . 1 no no . . . . -62.704 . 76.445 . -61.779 . 15.544 -1.569 -0.675 119 . 30640 17F H66 H66 H66 H66 . H . . N 0 . . . 1 no no . . . . -60.874 . 75.342 . -62.951 . 14.541 -3.118 0.982 120 . 30640 17F H67 H67 H67 H67 . H . . N 0 . . . 1 no no . . . . -61.773 . 75.493 . -64.498 . 13.337 -3.629 -0.225 121 . 30640 17F H68 H68 H68 H68 . H . . N 0 . . . 1 no no . . . . -61.545 . 77.918 . -64.394 . 15.159 -4.435 -1.702 122 . 30640 17F H69 H69 H69 H69 . H . . N 0 . . . 1 no no . . . . -60.646 . 77.767 . -62.847 . 16.363 -3.923 -0.495 123 . 30640 17F H70 H70 H70 H70 . H . . N 0 . . . 1 no no . . . . -58.816 . 76.662 . -64.018 . 15.361 -5.471 1.162 124 . 30640 17F H71 H71 H71 H71 . H . . N 0 . . . 1 no no . . . . -59.715 . 76.814 . -65.566 . 14.156 -5.983 -0.045 125 . 30640 17F H72 H72 H72 H72 . H . . N 0 . . . 1 no no . . . . -59.488 . 79.238 . -65.460 . 15.978 -6.788 -1.522 126 . 30640 17F H73 H73 H73 H73 . H . . N 0 . . . 1 no no . . . . -58.589 . 79.087 . -63.912 . 17.182 -6.277 -0.315 127 . 30640 17F H74 H74 H74 H74 . H . . N 0 . . . 1 no no . . . . -56.758 . 77.982 . -65.084 . 16.180 -7.825 1.342 128 . 30640 17F H75 H75 H75 H75 . H . . N 0 . . . 1 no no . . . . -57.657 . 78.133 . -66.632 . 14.975 -8.336 0.135 129 . 30640 17F H76 H76 H76 H76 . H . . N 0 . . . 1 no no . . . . -55.805 . 79.730 . -66.509 . 16.797 -9.142 -1.342 130 . 30640 17F H77 H77 H77 H77 . H . . N 0 . . . 1 no no . . . . -57.384 . 80.584 . -66.550 . 18.001 -8.630 -0.135 131 . 30640 17F H78 H78 H78 H78 . H . . N 0 . . . 1 no no . . . . -56.485 . 80.433 . -65.002 . 16.861 -9.943 0.246 132 . 30640 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 . 30640 17F 2 . SING N1 C2 no N 2 . 30640 17F 3 . DOUB O1 P1 no N 3 . 30640 17F 4 . SING P1 O6 no N 4 . 30640 17F 5 . SING C2 C1 no N 5 . 30640 17F 6 . SING O2 P1 no N 6 . 30640 17F 7 . SING C3 C2 no N 7 . 30640 17F 8 . SING C3 O5 no N 8 . 30640 17F 9 . SING O3 P1 no N 9 . 30640 17F 10 . SING C4 C5 no N 10 . 30640 17F 11 . DOUB O4 C3 no N 11 . 30640 17F 12 . SING C5 C6 no N 12 . 30640 17F 13 . SING C5 O9 no N 13 . 30640 17F 14 . SING C6 O7 no N 14 . 30640 17F 15 . SING O6 C4 no N 15 . 30640 17F 16 . SING C7 C8 no N 16 . 30640 17F 17 . SING O7 C7 no N 17 . 30640 17F 18 . SING C8 C9 no N 18 . 30640 17F 19 . DOUB O8 C7 no N 19 . 30640 17F 20 . SING C9 C10 no N 20 . 30640 17F 21 . SING O9 C17 no N 21 . 30640 17F 22 . SING C10 C11 no N 22 . 30640 17F 23 . SING C11 C12 no N 23 . 30640 17F 24 . SING C12 C1X no N 24 . 30640 17F 25 . DOUB C17 O10 no N 25 . 30640 17F 26 . SING C17 C18 no N 26 . 30640 17F 27 . SING C18 C19 no N 27 . 30640 17F 28 . SING C19 C20 no N 28 . 30640 17F 29 . SING C20 C1Y no N 29 . 30640 17F 30 . SING C1Y C1Z no N 30 . 30640 17F 31 . SING C1X C2X no N 31 . 30640 17F 32 . SING C2X C21 no N 32 . 30640 17F 33 . DOUB C21 C22 no Z 33 . 30640 17F 34 . SING C22 C23 no N 34 . 30640 17F 35 . SING C23 C24 no N 35 . 30640 17F 36 . SING C24 C25 no N 36 . 30640 17F 37 . SING C25 C26 no N 37 . 30640 17F 38 . SING C26 C27 no N 38 . 30640 17F 39 . SING C27 C28 no N 39 . 30640 17F 40 . SING C28 C29 no N 40 . 30640 17F 41 . SING C29 C30 no N 41 . 30640 17F 42 . SING C1Z C31 no N 42 . 30640 17F 43 . SING C31 C32 no N 43 . 30640 17F 44 . SING C32 C33 no N 44 . 30640 17F 45 . DOUB C33 C34 no Z 45 . 30640 17F 46 . SING C34 C35 no N 46 . 30640 17F 47 . SING C35 C36 no N 47 . 30640 17F 48 . SING C36 C37 no N 48 . 30640 17F 49 . SING C37 C38 no N 49 . 30640 17F 50 . SING C38 C39 no N 50 . 30640 17F 51 . SING C39 C40 no N 51 . 30640 17F 52 . SING C40 C41 no N 52 . 30640 17F 53 . SING C41 C42 no N 53 . 30640 17F 54 . SING C1 H1 no N 54 . 30640 17F 55 . SING C1 H1A no N 55 . 30640 17F 56 . SING N1 HN1 no N 56 . 30640 17F 57 . SING N1 HN1A no N 57 . 30640 17F 58 . SING C2 H2 no N 58 . 30640 17F 59 . SING O2 HO2 no N 59 . 30640 17F 60 . SING C4 H4 no N 60 . 30640 17F 61 . SING C4 H4A no N 61 . 30640 17F 62 . SING C5 H5 no N 62 . 30640 17F 63 . SING O5 HO5 no N 63 . 30640 17F 64 . SING C6 H6 no N 64 . 30640 17F 65 . SING C6 H6A no N 65 . 30640 17F 66 . SING C8 H8 no N 66 . 30640 17F 67 . SING C8 H8A no N 67 . 30640 17F 68 . SING C9 H9 no N 68 . 30640 17F 69 . SING C9 H9A no N 69 . 30640 17F 70 . SING C10 H10 no N 70 . 30640 17F 71 . SING C10 H10A no N 71 . 30640 17F 72 . SING C11 H11 no N 72 . 30640 17F 73 . SING C11 H11A no N 73 . 30640 17F 74 . SING C12 H12 no N 74 . 30640 17F 75 . SING C12 H12A no N 75 . 30640 17F 76 . SING C18 H18 no N 76 . 30640 17F 77 . SING C18 H18A no N 77 . 30640 17F 78 . SING C19 H19 no N 78 . 30640 17F 79 . SING C19 H19A no N 79 . 30640 17F 80 . SING C20 H20 no N 80 . 30640 17F 81 . SING C20 H20A no N 81 . 30640 17F 82 . SING C1X H29 no N 82 . 30640 17F 83 . SING C1X H30 no N 83 . 30640 17F 84 . SING C1Y H31 no N 84 . 30640 17F 85 . SING C1Y H32 no N 85 . 30640 17F 86 . SING C1Z H33 no N 86 . 30640 17F 87 . SING C1Z H34 no N 87 . 30640 17F 88 . SING C2X H35 no N 88 . 30640 17F 89 . SING C2X H36 no N 89 . 30640 17F 90 . SING C21 H37 no N 90 . 30640 17F 91 . SING C22 H38 no N 91 . 30640 17F 92 . SING C23 H39 no N 92 . 30640 17F 93 . SING C23 H40 no N 93 . 30640 17F 94 . SING C24 H41 no N 94 . 30640 17F 95 . SING C24 H42 no N 95 . 30640 17F 96 . SING C25 H43 no N 96 . 30640 17F 97 . SING C25 H44 no N 97 . 30640 17F 98 . SING C26 H45 no N 98 . 30640 17F 99 . SING C26 H46 no N 99 . 30640 17F 100 . SING C27 H47 no N 100 . 30640 17F 101 . SING C27 H48 no N 101 . 30640 17F 102 . SING C28 H49 no N 102 . 30640 17F 103 . SING C28 H50 no N 103 . 30640 17F 104 . SING C29 H51 no N 104 . 30640 17F 105 . SING C29 H52 no N 105 . 30640 17F 106 . SING C30 H53 no N 106 . 30640 17F 107 . SING C30 H54 no N 107 . 30640 17F 108 . SING C30 H55 no N 108 . 30640 17F 109 . SING C31 H56 no N 109 . 30640 17F 110 . SING C31 H57 no N 110 . 30640 17F 111 . SING C32 H58 no N 111 . 30640 17F 112 . SING C32 H59 no N 112 . 30640 17F 113 . SING C33 H60 no N 113 . 30640 17F 114 . SING C34 H61 no N 114 . 30640 17F 115 . SING C35 H62 no N 115 . 30640 17F 116 . SING C35 H63 no N 116 . 30640 17F 117 . SING C36 H64 no N 117 . 30640 17F 118 . SING C36 H65 no N 118 . 30640 17F 119 . SING C37 H66 no N 119 . 30640 17F 120 . SING C37 H67 no N 120 . 30640 17F 121 . SING C38 H68 no N 121 . 30640 17F 122 . SING C38 H69 no N 122 . 30640 17F 123 . SING C39 H70 no N 123 . 30640 17F 124 . SING C39 H71 no N 124 . 30640 17F 125 . SING C40 H72 no N 125 . 30640 17F 126 . SING C40 H73 no N 126 . 30640 17F 127 . SING C41 H74 no N 127 . 30640 17F 128 . SING C41 H75 no N 128 . 30640 17F 129 . SING C42 H76 no N 129 . 30640 17F 130 . SING C42 H77 no N 130 . 30640 17F 131 . SING C42 H78 no N 131 . 30640 17F stop_ save_ save_chem_comp_GNP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GNP _Chem_comp.Entry_ID 30640 _Chem_comp.ID GNP _Chem_comp.Provenance PDB _Chem_comp.Name 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GNP _Chem_comp.PDB_code GNP _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 GTN _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GNP _Chem_comp.Number_atoms_all 49 _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/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/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 H17 N6 O13 P3' _Chem_comp.Formula_weight 522.196 _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 1CTQ _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 30640 GNP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 30640 GNP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 30640 GNP O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 10.04 30640 GNP UQABYHGXWYXDTK-UUOKFMHZSA-N InChIKey InChI 1.03 30640 GNP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 30640 GNP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30640 GNP 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{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]guanosine 'SYSTEMATIC NAME' ACDLabs 10.04 30640 GNP ; [[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30640 GNP 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 . . . . 4.935 . 31.507 . 21.691 . -1.231 -0.295 7.212 1 . 30640 GNP O1G O1G O1G O1G . O . . N 0 . . . 1 no no . . . . 4.899 . 32.144 . 23.047 . -1.759 1.078 7.063 2 . 30640 GNP O2G O2G O2G O2G . O . . N 0 . . . 1 no no . . . . 4.129 . 32.343 . 20.710 . -2.158 -1.118 8.240 3 . 30640 GNP O3G O3G O3G O3G . O . . N 0 . . . 1 no no . . . . 4.556 . 30.076 . 21.650 . 0.274 -0.234 7.778 4 . 30640 GNP N3B N3B N3B N3B . N . . N 0 . . . 1 no no . . . . 6.611 . 31.682 . 21.302 . -1.236 -1.064 5.714 5 . 30640 GNP PB PB PB PB . P . . R 0 . . . 1 no no . . . . 7.202 . 31.350 . 19.762 . -0.252 -0.151 4.699 6 . 30640 GNP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 7.408 . 29.908 . 19.616 . -0.795 1.221 4.589 7 . 30640 GNP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 6.425 . 32.127 . 18.752 . 1.237 -0.091 5.307 8 . 30640 GNP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 8.690 . 32.006 . 19.856 . -0.209 -0.830 3.240 9 . 30640 GNP PA PA PA PA . P . . S 0 . . . 1 no no . . . . 9.197 . 33.390 . 19.367 . 0.744 0.089 2.326 10 . 30640 GNP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 9.236 . 33.433 . 17.890 . 0.185 1.458 2.252 11 . 30640 GNP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 8.532 . 34.468 . 20.185 . 2.216 0.145 2.974 12 . 30640 GNP O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 10.648 . 33.354 . 19.815 . 0.832 -0.534 0.845 13 . 30640 GNP C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 11.013 . 33.228 . 21.198 . 1.688 0.322 0.086 14 . 30640 GNP C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 12.433 . 33.663 . 21.389 . 1.815 -0.217 -1.339 15 . 30640 GNP O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 13.401 . 32.943 . 20.714 . 0.524 -0.237 -1.986 16 . 30640 GNP C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 12.657 . 35.142 . 20.956 . 2.674 0.734 -2.202 17 . 30640 GNP O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 13.626 . 35.786 . 21.804 . 4.018 0.258 -2.285 18 . 30640 GNP C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . 13.257 . 34.966 . 19.546 . 1.997 0.695 -3.592 19 . 30640 GNP O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 14.067 . 36.035 . 19.166 . 2.904 0.196 -4.577 20 . 30640 GNP C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 14.116 . 33.758 . 19.817 . 0.808 -0.272 -3.402 21 . 30640 GNP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 14.351 . 32.999 . 18.572 . -0.352 0.188 -4.166 22 . 30640 GNP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 13.285 . 32.569 . 17.679 . -1.315 1.051 -3.730 23 . 30640 GNP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 13.785 . 31.834 . 16.715 . -2.196 1.240 -4.668 24 . 30640 GNP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 15.262 . 31.974 . 16.869 . -1.853 0.512 -5.759 25 . 30640 GNP C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 16.309 . 31.355 . 16.084 . -2.423 0.330 -7.041 26 . 30640 GNP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 16.242 . 30.767 . 15.067 . -3.453 0.902 -7.354 27 . 30640 GNP N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 17.523 . 31.709 . 16.581 . -1.794 -0.489 -7.912 28 . 30640 GNP C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 17.576 . 32.330 . 17.793 . -0.646 -1.129 -7.549 29 . 30640 GNP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 18.953 . 32.527 . 18.141 . -0.033 -1.960 -8.453 30 . 30640 GNP N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 16.717 . 32.788 . 18.612 . -0.107 -0.968 -6.361 31 . 30640 GNP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 15.526 . 32.598 . 18.035 . -0.670 -0.168 -5.449 32 . 30640 GNP HOG2 HOG2 HOG2 2HOG . H . . N 0 . . . 0 no no . . . . 4.151 . 31.939 . 19.850 . -2.127 -0.645 9.083 33 . 30640 GNP HOG3 HOG3 HOG3 3HOG . H . . N 0 . . . 0 no no . . . . 4.578 . 29.672 . 20.790 . 0.579 -1.147 7.860 34 . 30640 GNP HNB3 HNB3 HNB3 3HNB . H . . N 0 . . . 0 no no . . . . 7.146 . 31.125 . 21.968 . -2.175 -0.988 5.353 35 . 30640 GNP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 no no . . . . 6.758 . 31.939 . 17.882 . 1.553 -1.004 5.362 36 . 30640 GNP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 8.842 . 35.314 . 19.885 . 2.543 -0.764 3.004 37 . 30640 GNP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 10.312 . 33.778 . 21.868 . 1.265 1.326 0.058 38 . 30640 GNP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 10.833 . 32.198 . 21.586 . 2.673 0.356 0.551 39 . 30640 GNP H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 12.560 . 33.493 . 22.483 . 2.251 -1.216 -1.329 40 . 30640 GNP H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 11.732 . 35.763 . 21.003 . 2.652 1.744 -1.793 41 . 30640 GNP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no no . . . . 13.762 . 36.688 . 21.539 . 4.505 0.889 -2.833 42 . 30640 GNP H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 12.500 . 34.887 . 18.730 . 1.639 1.686 -3.871 43 . 30640 GNP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 no no . . . . 14.436 . 35.926 . 18.297 . 3.651 0.810 -4.606 44 . 30640 GNP H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 15.102 . 34.070 . 20.230 . 1.087 -1.281 -3.708 45 . 30640 GNP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 12.203 . 32.779 . 17.728 . -1.341 1.509 -2.752 46 . 30640 GNP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 18.375 . 31.513 . 16.056 . -2.166 -0.630 -8.797 47 . 30640 GNP HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 18.992 . 32.991 . 19.048 . 0.786 -2.419 -8.210 48 . 30640 GNP HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 19.471 . 33.029 . 17.420 . -0.421 -2.092 -9.332 49 . 30640 GNP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PG O1G no N 1 . 30640 GNP 2 . SING PG O2G no N 2 . 30640 GNP 3 . SING PG O3G no N 3 . 30640 GNP 4 . SING PG N3B no N 4 . 30640 GNP 5 . SING O2G HOG2 no N 5 . 30640 GNP 6 . SING O3G HOG3 no N 6 . 30640 GNP 7 . SING N3B PB no N 7 . 30640 GNP 8 . SING N3B HNB3 no N 8 . 30640 GNP 9 . DOUB PB O1B no N 9 . 30640 GNP 10 . SING PB O2B no N 10 . 30640 GNP 11 . SING PB O3A no N 11 . 30640 GNP 12 . SING O2B HOB2 no N 12 . 30640 GNP 13 . SING O3A PA no N 13 . 30640 GNP 14 . DOUB PA O1A no N 14 . 30640 GNP 15 . SING PA O2A no N 15 . 30640 GNP 16 . SING PA O5' no N 16 . 30640 GNP 17 . SING O2A HOA2 no N 17 . 30640 GNP 18 . SING O5' C5' no N 18 . 30640 GNP 19 . SING C5' C4' no N 19 . 30640 GNP 20 . SING C5' H5'2 no N 20 . 30640 GNP 21 . SING C5' H5'1 no N 21 . 30640 GNP 22 . SING C4' O4' no N 22 . 30640 GNP 23 . SING C4' C3' no N 23 . 30640 GNP 24 . SING C4' H4' no N 24 . 30640 GNP 25 . SING O4' C1' no N 25 . 30640 GNP 26 . SING C3' O3' no N 26 . 30640 GNP 27 . SING C3' C2' no N 27 . 30640 GNP 28 . SING C3' H3' no N 28 . 30640 GNP 29 . SING O3' HO3' no N 29 . 30640 GNP 30 . SING C2' O2' no N 30 . 30640 GNP 31 . SING C2' C1' no N 31 . 30640 GNP 32 . SING C2' H2' no N 32 . 30640 GNP 33 . SING O2' HO2' no N 33 . 30640 GNP 34 . SING C1' N9 no N 34 . 30640 GNP 35 . SING C1' H1' no N 35 . 30640 GNP 36 . SING N9 C8 yes N 36 . 30640 GNP 37 . SING N9 C4 yes N 37 . 30640 GNP 38 . DOUB C8 N7 yes N 38 . 30640 GNP 39 . SING C8 H8 no N 39 . 30640 GNP 40 . SING N7 C5 yes N 40 . 30640 GNP 41 . SING C5 C6 yes N 41 . 30640 GNP 42 . DOUB C5 C4 yes N 42 . 30640 GNP 43 . DOUB C6 O6 no N 43 . 30640 GNP 44 . SING C6 N1 yes N 44 . 30640 GNP 45 . SING N1 C2 yes N 45 . 30640 GNP 46 . SING N1 HN1 no N 46 . 30640 GNP 47 . SING C2 N2 no N 47 . 30640 GNP 48 . DOUB C2 N3 yes N 48 . 30640 GNP 49 . SING N2 HN21 no N 49 . 30640 GNP 50 . SING N2 HN22 no N 50 . 30640 GNP 51 . SING N3 C4 yes N 51 . 30640 GNP stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 30640 _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 30640 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 30640 MG [Mg++] SMILES CACTVS 3.341 30640 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 30640 MG [Mg+2] SMILES ACDLabs 10.04 30640 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 30640 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30640 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 30640 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30640 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 . 30640 MG stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 30640 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _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 ZN _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/Zn/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 Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 30640 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 30640 ZN [Zn++] SMILES CACTVS 3.341 30640 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 30640 ZN [Zn+2] SMILES ACDLabs 10.04 30640 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 30640 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30640 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 30640 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30640 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 30640 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30640 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.2 mM [Ile, Leu C-delta-13C; Val C-gamma-13C; U-15N; U-2H] KRAS, 0.2 mM [U-12C; U-14N; U-1H] RBD-CRD, 0.4 mM [U-12C; U-14N; U-1H] MSP, 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 KRAS '[Ile, Leu C-delta-13C; Val C-gamma-13C; U-15N; U-2H]' . . 1 $entity_1 . . 0.2 . . mM . . . . 30640 1 2 RBD-CRD '[U-12C; U-14N; U-1H]' . . 2 $entity_2 . . 0.2 . . mM . . . . 30640 1 3 MSP '[U-12C; U-14N; U-1H]' . . 3 $entity_3 . . 0.4 . . mM . . . . 30640 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30640 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.2 mM [U-12C; U-14N; U-1H] KRAS, 0.2 mM [Ile, Leu C-delta-13C; Val C-gamma-13C; U-15N; U-2H] RBD-CRD, 0.4 mM [U-12C; U-14N; U-1H] MSP, 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 KRAS '[U-12C; U-14N; U-1H]' . . 1 $entity_1 . . 0.2 . . mM . . . . 30640 2 2 RBD-CRD '[Ile, Leu C-delta-13C; Val C-gamma-13C; U-15N; U-2H]' . . 2 $entity_2 . . 0.2 . . mM . . . . 30640 2 3 MSP '[U-12C; U-14N; U-1H]' . . 3 $entity_3 . . 0.4 . . mM . . . . 30640 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30640 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM [Ile, Leu C-delta-13C; Val C-gamma-13C; U-15N] RBD-CRD, 0.2 mM [U-12C; U-14N; U-1H] KRAS Q43C, 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 RBD-CRD '[Ile, Leu C-delta-13C; Val C-gamma-13C; U-15N]' . . 2 $entity_2 . . 0.2 . . mM . . . . 30640 3 2 'KRAS Q43C' '[U-12C; U-14N; U-1H]' . . 1 $entity_1 . . 0.2 . . mM . . . . 30640 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30640 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM [Ile, Leu C-delta-13C; Val C-gamma-13C; U-15N] RBD-CRD, 0.2 mM [U-12C; U-14N; U-1H] KRAS N-term C, 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 RBD-CRD '[Ile, Leu C-delta-13C; Val C-gamma-13C; U-15N]' . . 2 $entity_2 . . 0.2 . . mM . . . . 30640 4 2 'KRAS N-term C' '[U-12C; U-14N; U-1H]' . . 1 $entity_1 . . 0.2 . . mM . . . . 30640 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 30640 _Sample.ID 5 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-15N; Ile C-delta-13C; Met methyl-13C] KRAS, 0.5 mM [Leu C-delta-13C; Val C-gamma-13C] RBD-CRD, 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 KRAS '[U-15N; Ile C-delta-13C; Met methyl-13C]' . . 1 $entity_1 . . 0.5 . . mM . . . . 30640 5 2 RBD-CRD '[Leu C-delta-13C; Val C-gamma-13C]' . . 2 $entity_2 . . 0.5 . . mM . . . . 30640 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 30640 _Sample.ID 6 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-13C; U-15N] RBD, 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 RBD '[U-13C; U-15N]' . . 3 $entity_3 . . 0.5 . . mM . . . . 30640 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 30640 _Sample.ID 7 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-13C; U-15N] CRD, 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 CRD '[U-13C; U-15N]' . . 3 $entity_3 . . 0.5 . . mM . . . . 30640 7 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 30640 _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' 450 . mM 30640 1 pH 5.5 . pH 30640 1 pressure 1 . atm 30640 1 temperature 298 . K 30640 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30640 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 30640 2 pH 5.5 . pH 30640 2 pressure 1 . atm 30640 2 temperature 308 . K 30640 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30640 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 30640 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30640 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30640 _Software.ID 2 _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' . . 30640 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30640 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30640 _Software.ID 3 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30640 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30640 3 . 'data analysis' 30640 3 . 'peak picking' 30640 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30640 _Software.ID 4 _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' . . 30640 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30640 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30640 _Software.ID 5 _Software.Type . _Software.Name NMRDraw _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' . . 30640 5 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30640 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30640 _Software.ID 6 _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 . . 30640 6 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 30640 6 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 30640 _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 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30640 _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' . 700 . . . 30640 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 30640 _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-15N TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30640 1 2 '2D 1H-13C HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30640 1 3 '2D 1H-15N TROSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30640 1 4 '2D 1H-13C HMQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30640 1 5 '2D 1H-15N TROSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30640 1 6 '2D 1H-15N TROSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30640 1 7 '2D 1H-13C HMQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30640 1 8 '2D 1H-13C HMQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30640 1 9 '3D edited NOESY' no . . . . . . . . . . 5 $sample_5 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30640 1 10 '3D HNCO' no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30640 1 11 '3D HNCACO' no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30640 1 12 '3D HNCACB' no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30640 1 13 '3D CBCA(CO)NH' no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30640 1 14 '3D HNCA' no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30640 1 15 '3D HN(CO)CA' no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30640 1 16 '3D HNCO' no . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30640 1 17 '3D HNCACO' no . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30640 1 18 '3D HNCACB' no . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30640 1 19 '3D CBCA(CO)NH' no . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30640 1 20 '3D HNCA' no . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30640 1 21 '3D HN(CO)CA' no . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30640 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 30640 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30640 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30640 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30640 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 30640 _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-15N TROSY' . . . 30640 1 2 '2D 1H-13C HMQC' . . . 30640 1 3 '2D 1H-15N TROSY' . . . 30640 1 4 '2D 1H-13C HMQC' . . . 30640 1 5 '2D 1H-15N TROSY' . . . 30640 1 6 '2D 1H-15N TROSY' . . . 30640 1 7 '2D 1H-13C HMQC' . . . 30640 1 8 '2D 1H-13C HMQC' . . . 30640 1 9 '3D edited NOESY' . . . 30640 1 10 '3D HNCO' . . . 30640 1 11 '3D HNCACO' . . . 30640 1 12 '3D HNCACB' . . . 30640 1 13 '3D CBCA(CO)NH' . . . 30640 1 14 '3D HNCA' . . . 30640 1 15 '3D HN(CO)CA' . . . 30640 1 16 '3D HNCO' . . . 30640 1 17 '3D HNCACO' . . . 30640 1 18 '3D HNCACB' . . . 30640 1 19 '3D CBCA(CO)NH' . . . 30640 1 20 '3D HNCA' . . . 30640 1 21 '3D HN(CO)CA' . . . 30640 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 3 3 GLU H H 1 8.356 . . . . . . . B 3 GLU H . 30640 1 2 . 3 . 2 3 3 GLU N N 15 127.88 . . . . . . . B 3 GLU N . 30640 1 3 . 3 . 2 4 4 TYR H H 1 8.723 . . . . . . . B 4 TYR H . 30640 1 4 . 3 . 2 4 4 TYR N N 15 123.477 . . . . . . . B 4 TYR N . 30640 1 5 . 3 . 2 6 6 LEU H H 1 9.278 . . . . . . . B 6 LEU H . 30640 1 6 . 3 . 2 6 6 LEU HD21 H 1 0.982 . . . . . . . B 6 LEU HD21 . 30640 1 7 . 3 . 2 6 6 LEU HD22 H 1 0.982 . . . . . . . B 6 LEU HD22 . 30640 1 8 . 3 . 2 6 6 LEU HD23 H 1 0.982 . . . . . . . B 6 LEU HD23 . 30640 1 9 . 3 . 2 6 6 LEU CD2 C 13 26.447 . . . . . . . B 6 LEU CD2 . 30640 1 10 . 3 . 2 6 6 LEU N N 15 126.54 . . . . . . . B 6 LEU N . 30640 1 11 . 3 . 2 7 7 VAL H H 1 8.112 . . . . . . . B 7 VAL H . 30640 1 12 . 3 . 2 7 7 VAL N N 15 123.12 . . . . . . . B 7 VAL N . 30640 1 13 . 3 . 2 9 9 VAL H H 1 9.097 . . . . . . . B 9 VAL H . 30640 1 14 . 3 . 2 9 9 VAL N N 15 120.864 . . . . . . . B 9 VAL N . 30640 1 15 . 3 . 2 14 14 VAL H H 1 7.385 . . . . . . . B 14 VAL H . 30640 1 16 . 3 . 2 14 14 VAL N N 15 113.048 . . . . . . . B 14 VAL N . 30640 1 17 . 3 . 2 15 15 GLY H H 1 8.247 . . . . . . . B 15 GLY H . 30640 1 18 . 3 . 2 15 15 GLY N N 15 108.794 . . . . . . . B 15 GLY N . 30640 1 19 . 3 . 2 19 19 LEU HD11 H 1 0.65 . . . . . . . B 19 LEU HD11 . 30640 1 20 . 3 . 2 19 19 LEU HD12 H 1 0.65 . . . . . . . B 19 LEU HD12 . 30640 1 21 . 3 . 2 19 19 LEU HD13 H 1 0.65 . . . . . . . B 19 LEU HD13 . 30640 1 22 . 3 . 2 19 19 LEU CD1 C 13 26.603 . . . . . . . B 19 LEU CD1 . 30640 1 23 . 3 . 2 21 21 ILE HD11 H 1 0.649 . . . . . . . B 21 ILE HD11 . 30640 1 24 . 3 . 2 21 21 ILE HD12 H 1 0.649 . . . . . . . B 21 ILE HD12 . 30640 1 25 . 3 . 2 21 21 ILE HD13 H 1 0.649 . . . . . . . B 21 ILE HD13 . 30640 1 26 . 3 . 2 21 21 ILE CD1 C 13 12.155 . . . . . . . B 21 ILE CD1 . 30640 1 27 . 3 . 2 23 23 LEU HD11 H 1 -0.175 . . . . . . . B 23 LEU HD11 . 30640 1 28 . 3 . 2 23 23 LEU HD12 H 1 -0.175 . . . . . . . B 23 LEU HD12 . 30640 1 29 . 3 . 2 23 23 LEU HD13 H 1 -0.175 . . . . . . . B 23 LEU HD13 . 30640 1 30 . 3 . 2 23 23 LEU CD1 C 13 24.097 . . . . . . . B 23 LEU CD1 . 30640 1 31 . 3 . 2 24 24 ILE H H 1 8.045 . . . . . . . B 24 ILE H . 30640 1 32 . 3 . 2 24 24 ILE HD11 H 1 0.486 . . . . . . . B 24 ILE HD11 . 30640 1 33 . 3 . 2 24 24 ILE HD12 H 1 0.486 . . . . . . . B 24 ILE HD12 . 30640 1 34 . 3 . 2 24 24 ILE HD13 H 1 0.486 . . . . . . . B 24 ILE HD13 . 30640 1 35 . 3 . 2 24 24 ILE CD1 C 13 11.437 . . . . . . . B 24 ILE CD1 . 30640 1 36 . 3 . 2 24 24 ILE N N 15 114.5 . . . . . . . B 24 ILE N . 30640 1 37 . 3 . 2 26 26 ASN H H 1 8.019 . . . . . . . B 26 ASN H . 30640 1 38 . 3 . 2 26 26 ASN N N 15 117.194 . . . . . . . B 26 ASN N . 30640 1 39 . 3 . 2 28 28 PHE H H 1 8.648 . . . . . . . B 28 PHE H . 30640 1 40 . 3 . 2 28 28 PHE N N 15 123.742 . . . . . . . B 28 PHE N . 30640 1 41 . 3 . 2 32 32 TYR H H 1 8.133 . . . . . . . B 32 TYR H . 30640 1 42 . 3 . 2 32 32 TYR N N 15 122.366 . . . . . . . B 32 TYR N . 30640 1 43 . 3 . 2 36 36 ILE HD11 H 1 0.691 . . . . . . . B 36 ILE HD11 . 30640 1 44 . 3 . 2 36 36 ILE HD12 H 1 0.691 . . . . . . . B 36 ILE HD12 . 30640 1 45 . 3 . 2 36 36 ILE HD13 H 1 0.691 . . . . . . . B 36 ILE HD13 . 30640 1 46 . 3 . 2 36 36 ILE CD1 C 13 14.18 . . . . . . . B 36 ILE CD1 . 30640 1 47 . 3 . 2 44 44 VAL H H 1 9.004 . . . . . . . B 44 VAL H . 30640 1 48 . 3 . 2 44 44 VAL N N 15 121.929 . . . . . . . B 44 VAL N . 30640 1 49 . 3 . 2 45 45 VAL H H 1 8.073 . . . . . . . B 45 VAL H . 30640 1 50 . 3 . 2 45 45 VAL N N 15 123.346 . . . . . . . B 45 VAL N . 30640 1 51 . 3 . 2 46 46 ILE H H 1 8.315 . . . . . . . B 46 ILE H . 30640 1 52 . 3 . 2 46 46 ILE HD11 H 1 0.466 . . . . . . . B 46 ILE HD11 . 30640 1 53 . 3 . 2 46 46 ILE HD12 H 1 0.466 . . . . . . . B 46 ILE HD12 . 30640 1 54 . 3 . 2 46 46 ILE HD13 H 1 0.466 . . . . . . . B 46 ILE HD13 . 30640 1 55 . 3 . 2 46 46 ILE CD1 C 13 14.963 . . . . . . . B 46 ILE CD1 . 30640 1 56 . 3 . 2 46 46 ILE N N 15 126.667 . . . . . . . B 46 ILE N . 30640 1 57 . 3 . 2 47 47 ASP H H 1 9.496 . . . . . . . B 47 ASP H . 30640 1 58 . 3 . 2 47 47 ASP N N 15 130.92 . . . . . . . B 47 ASP N . 30640 1 59 . 3 . 2 48 48 GLY H H 1 8.275 . . . . . . . B 48 GLY H . 30640 1 60 . 3 . 2 48 48 GLY N N 15 140.273 . . . . . . . B 48 GLY N . 30640 1 61 . 3 . 2 49 49 GLU H H 1 7.679 . . . . . . . B 49 GLU H . 30640 1 62 . 3 . 2 49 49 GLU N N 15 123.421 . . . . . . . B 49 GLU N . 30640 1 63 . 3 . 2 52 52 LEU H H 1 8.619 . . . . . . . B 52 LEU H . 30640 1 64 . 3 . 2 52 52 LEU N N 15 126.031 . . . . . . . B 52 LEU N . 30640 1 65 . 3 . 2 55 55 ILE HD11 H 1 0.567 . . . . . . . B 55 ILE HD11 . 30640 1 66 . 3 . 2 55 55 ILE HD12 H 1 0.567 . . . . . . . B 55 ILE HD12 . 30640 1 67 . 3 . 2 55 55 ILE HD13 H 1 0.567 . . . . . . . B 55 ILE HD13 . 30640 1 68 . 3 . 2 55 55 ILE CD1 C 13 15.03 . . . . . . . B 55 ILE CD1 . 30640 1 69 . 3 . 2 74 74 THR H H 1 7.66 . . . . . . . B 74 THR H . 30640 1 70 . 3 . 2 74 74 THR N N 15 109.007 . . . . . . . B 74 THR N . 30640 1 71 . 3 . 2 75 75 GLY H H 1 7.721 . . . . . . . B 75 GLY H . 30640 1 72 . 3 . 2 75 75 GLY N N 15 108.418 . . . . . . . B 75 GLY N . 30640 1 73 . 3 . 2 77 77 GLY H H 1 7.193 . . . . . . . B 77 GLY H . 30640 1 74 . 3 . 2 77 77 GLY N N 15 101.936 . . . . . . . B 77 GLY N . 30640 1 75 . 3 . 2 78 78 PHE H H 1 8.17 . . . . . . . B 78 PHE H . 30640 1 76 . 3 . 2 78 78 PHE N N 15 121.826 . . . . . . . B 78 PHE N . 30640 1 77 . 3 . 2 79 79 LEU H H 1 9.257 . . . . . . . B 79 LEU H . 30640 1 78 . 3 . 2 79 79 LEU HD11 H 1 0.154 . . . . . . . B 79 LEU HD11 . 30640 1 79 . 3 . 2 79 79 LEU HD12 H 1 0.154 . . . . . . . B 79 LEU HD12 . 30640 1 80 . 3 . 2 79 79 LEU HD13 H 1 0.154 . . . . . . . B 79 LEU HD13 . 30640 1 81 . 3 . 2 79 79 LEU HD21 H 1 0.208 . . . . . . . B 79 LEU HD21 . 30640 1 82 . 3 . 2 79 79 LEU HD22 H 1 0.208 . . . . . . . B 79 LEU HD22 . 30640 1 83 . 3 . 2 79 79 LEU HD23 H 1 0.208 . . . . . . . B 79 LEU HD23 . 30640 1 84 . 3 . 2 79 79 LEU CD1 C 13 24.798 . . . . . . . B 79 LEU CD1 . 30640 1 85 . 3 . 2 79 79 LEU CD2 C 13 25.36 . . . . . . . B 79 LEU CD2 . 30640 1 86 . 3 . 2 79 79 LEU N N 15 128.055 . . . . . . . B 79 LEU N . 30640 1 87 . 3 . 2 80 80 CYS H H 1 8.756 . . . . . . . B 80 CYS H . 30640 1 88 . 3 . 2 80 80 CYS N N 15 125.513 . . . . . . . B 80 CYS N . 30640 1 89 . 3 . 2 81 81 VAL H H 1 9.087 . . . . . . . B 81 VAL H . 30640 1 90 . 3 . 2 81 81 VAL N N 15 126.942 . . . . . . . B 81 VAL N . 30640 1 91 . 3 . 2 82 82 PHE H H 1 9.272 . . . . . . . B 82 PHE H . 30640 1 92 . 3 . 2 82 82 PHE N N 15 124.495 . . . . . . . B 82 PHE N . 30640 1 93 . 3 . 2 84 84 ILE H H 1 8.487 . . . . . . . B 84 ILE H . 30640 1 94 . 3 . 2 84 84 ILE HD11 H 1 0.802 . . . . . . . B 84 ILE HD11 . 30640 1 95 . 3 . 2 84 84 ILE HD12 H 1 0.802 . . . . . . . B 84 ILE HD12 . 30640 1 96 . 3 . 2 84 84 ILE HD13 H 1 0.802 . . . . . . . B 84 ILE HD13 . 30640 1 97 . 3 . 2 84 84 ILE CD1 C 13 15.206 . . . . . . . B 84 ILE CD1 . 30640 1 98 . 3 . 2 84 84 ILE N N 15 114.79 . . . . . . . B 84 ILE N . 30640 1 99 . 3 . 2 86 86 ASN H H 1 7.857 . . . . . . . B 86 ASN H . 30640 1 100 . 3 . 2 86 86 ASN N N 15 119.843 . . . . . . . B 86 ASN N . 30640 1 101 . 3 . 2 87 87 THR H H 1 9.226 . . . . . . . B 87 THR H . 30640 1 102 . 3 . 2 87 87 THR N N 15 125.376 . . . . . . . B 87 THR N . 30640 1 103 . 3 . 2 88 88 LYS H H 1 8.456 . . . . . . . B 88 LYS H . 30640 1 104 . 3 . 2 88 88 LYS N N 15 125.131 . . . . . . . B 88 LYS N . 30640 1 105 . 3 . 2 89 89 SER H H 1 8.024 . . . . . . . B 89 SER H . 30640 1 106 . 3 . 2 89 89 SER N N 15 115.355 . . . . . . . B 89 SER N . 30640 1 107 . 3 . 2 90 90 PHE H H 1 7.445 . . . . . . . B 90 PHE H . 30640 1 108 . 3 . 2 90 90 PHE N N 15 125.832 . . . . . . . B 90 PHE N . 30640 1 109 . 3 . 2 91 91 GLU H H 1 8.391 . . . . . . . B 91 GLU H . 30640 1 110 . 3 . 2 91 91 GLU N N 15 122.097 . . . . . . . B 91 GLU N . 30640 1 111 . 3 . 2 92 92 ASP H H 1 8.523 . . . . . . . B 92 ASP H . 30640 1 112 . 3 . 2 92 92 ASP N N 15 117.911 . . . . . . . B 92 ASP N . 30640 1 113 . 3 . 2 93 93 ILE H H 1 7.62 . . . . . . . B 93 ILE H . 30640 1 114 . 3 . 2 93 93 ILE HD11 H 1 0.833 . . . . . . . B 93 ILE HD11 . 30640 1 115 . 3 . 2 93 93 ILE HD12 H 1 0.833 . . . . . . . B 93 ILE HD12 . 30640 1 116 . 3 . 2 93 93 ILE HD13 H 1 0.833 . . . . . . . B 93 ILE HD13 . 30640 1 117 . 3 . 2 93 93 ILE CD1 C 13 9.299 . . . . . . . B 93 ILE CD1 . 30640 1 118 . 3 . 2 93 93 ILE N N 15 121.458 . . . . . . . B 93 ILE N . 30640 1 119 . 3 . 2 94 94 HIS H H 1 7.873 . . . . . . . B 94 HIS H . 30640 1 120 . 3 . 2 94 94 HIS N N 15 117.339 . . . . . . . B 94 HIS N . 30640 1 121 . 3 . 2 96 96 TYR H H 1 7.673 . . . . . . . B 96 TYR H . 30640 1 122 . 3 . 2 96 96 TYR N N 15 119.702 . . . . . . . B 96 TYR N . 30640 1 123 . 3 . 2 97 97 ARG H H 1 8.332 . . . . . . . B 97 ARG H . 30640 1 124 . 3 . 2 97 97 ARG N N 15 118.625 . . . . . . . B 97 ARG N . 30640 1 125 . 3 . 2 98 98 GLU H H 1 7.789 . . . . . . . B 98 GLU H . 30640 1 126 . 3 . 2 98 98 GLU N N 15 117.595 . . . . . . . B 98 GLU N . 30640 1 127 . 3 . 2 99 99 GLN H H 1 7.854 . . . . . . . B 99 GLN H . 30640 1 128 . 3 . 2 99 99 GLN N N 15 120.777 . . . . . . . B 99 GLN N . 30640 1 129 . 3 . 2 100 100 ILE H H 1 8.058 . . . . . . . B 100 ILE H . 30640 1 130 . 3 . 2 100 100 ILE HD11 H 1 0.34 . . . . . . . B 100 ILE HD11 . 30640 1 131 . 3 . 2 100 100 ILE HD12 H 1 0.34 . . . . . . . B 100 ILE HD12 . 30640 1 132 . 3 . 2 100 100 ILE HD13 H 1 0.34 . . . . . . . B 100 ILE HD13 . 30640 1 133 . 3 . 2 100 100 ILE CD1 C 13 15.239 . . . . . . . B 100 ILE CD1 . 30640 1 134 . 3 . 2 100 100 ILE N N 15 120.407 . . . . . . . B 100 ILE N . 30640 1 135 . 3 . 2 101 101 LYS H H 1 7.744 . . . . . . . B 101 LYS H . 30640 1 136 . 3 . 2 101 101 LYS N N 15 117.76 . . . . . . . B 101 LYS N . 30640 1 137 . 3 . 2 102 102 ARG H H 1 7.692 . . . . . . . B 102 ARG H . 30640 1 138 . 3 . 2 102 102 ARG N N 15 118.983 . . . . . . . B 102 ARG N . 30640 1 139 . 3 . 2 103 103 VAL H H 1 8.26 . . . . . . . B 103 VAL H . 30640 1 140 . 3 . 2 103 103 VAL N N 15 118.964 . . . . . . . B 103 VAL N . 30640 1 141 . 3 . 2 104 104 LYS H H 1 8.071 . . . . . . . B 104 LYS H . 30640 1 142 . 3 . 2 104 104 LYS N N 15 117.088 . . . . . . . B 104 LYS N . 30640 1 143 . 3 . 2 105 105 ASP H H 1 7.909 . . . . . . . B 105 ASP H . 30640 1 144 . 3 . 2 105 105 ASP N N 15 121.565 . . . . . . . B 105 ASP N . 30640 1 145 . 3 . 2 106 106 SER H H 1 7.581 . . . . . . . B 106 SER H . 30640 1 146 . 3 . 2 106 106 SER N N 15 110.003 . . . . . . . B 106 SER N . 30640 1 147 . 3 . 2 107 107 GLU H H 1 8.459 . . . . . . . B 107 GLU H . 30640 1 148 . 3 . 2 107 107 GLU N N 15 122.116 . . . . . . . B 107 GLU N . 30640 1 149 . 3 . 2 112 112 VAL H H 1 8.087 . . . . . . . B 112 VAL H . 30640 1 150 . 3 . 2 112 112 VAL N N 15 119.034 . . . . . . . B 112 VAL N . 30640 1 151 . 3 . 2 113 113 LEU H H 1 8.941 . . . . . . . B 113 LEU H . 30640 1 152 . 3 . 2 113 113 LEU HD11 H 1 1.088 . . . . . . . B 113 LEU HD11 . 30640 1 153 . 3 . 2 113 113 LEU HD12 H 1 1.088 . . . . . . . B 113 LEU HD12 . 30640 1 154 . 3 . 2 113 113 LEU HD13 H 1 1.088 . . . . . . . B 113 LEU HD13 . 30640 1 155 . 3 . 2 113 113 LEU HD21 H 1 1.352 . . . . . . . B 113 LEU HD21 . 30640 1 156 . 3 . 2 113 113 LEU HD22 H 1 1.352 . . . . . . . B 113 LEU HD22 . 30640 1 157 . 3 . 2 113 113 LEU HD23 H 1 1.352 . . . . . . . B 113 LEU HD23 . 30640 1 158 . 3 . 2 113 113 LEU CD1 C 13 27.149 . . . . . . . B 113 LEU CD1 . 30640 1 159 . 3 . 2 113 113 LEU CD2 C 13 25.274 . . . . . . . B 113 LEU CD2 . 30640 1 160 . 3 . 2 113 113 LEU N N 15 129.809 . . . . . . . B 113 LEU N . 30640 1 161 . 3 . 2 114 114 VAL H H 1 9.199 . . . . . . . B 114 VAL H . 30640 1 162 . 3 . 2 114 114 VAL N N 15 128.703 . . . . . . . B 114 VAL N . 30640 1 163 . 3 . 2 115 115 GLY H H 1 8.182 . . . . . . . B 115 GLY H . 30640 1 164 . 3 . 2 115 115 GLY N N 15 114.127 . . . . . . . B 115 GLY N . 30640 1 165 . 3 . 2 116 116 ASN H H 1 8.788 . . . . . . . B 116 ASN H . 30640 1 166 . 3 . 2 116 116 ASN N N 15 122.399 . . . . . . . B 116 ASN N . 30640 1 167 . 3 . 2 117 117 LYS H H 1 7.31 . . . . . . . B 117 LYS H . 30640 1 168 . 3 . 2 117 117 LYS N N 15 112.796 . . . . . . . B 117 LYS N . 30640 1 169 . 3 . 2 118 118 CYS H H 1 8.878 . . . . . . . B 118 CYS H . 30640 1 170 . 3 . 2 118 118 CYS N N 15 114.885 . . . . . . . B 118 CYS N . 30640 1 171 . 3 . 2 119 119 ASP H H 1 8.495 . . . . . . . B 119 ASP H . 30640 1 172 . 3 . 2 119 119 ASP N N 15 116.784 . . . . . . . B 119 ASP N . 30640 1 173 . 3 . 2 120 120 LEU H H 1 7.734 . . . . . . . B 120 LEU H . 30640 1 174 . 3 . 2 120 120 LEU HD21 H 1 0.91 . . . . . . . B 120 LEU HD21 . 30640 1 175 . 3 . 2 120 120 LEU HD22 H 1 0.91 . . . . . . . B 120 LEU HD22 . 30640 1 176 . 3 . 2 120 120 LEU HD23 H 1 0.91 . . . . . . . B 120 LEU HD23 . 30640 1 177 . 3 . 2 120 120 LEU CD2 C 13 27.182 . . . . . . . B 120 LEU CD2 . 30640 1 178 . 3 . 2 120 120 LEU N N 15 122.245 . . . . . . . B 120 LEU N . 30640 1 179 . 3 . 2 122 122 SER H H 1 7.278 . . . . . . . B 122 SER H . 30640 1 180 . 3 . 2 122 122 SER N N 15 114.139 . . . . . . . B 122 SER N . 30640 1 181 . 3 . 2 123 123 ARG H H 1 7.803 . . . . . . . B 123 ARG H . 30640 1 182 . 3 . 2 123 123 ARG N N 15 120.875 . . . . . . . B 123 ARG N . 30640 1 183 . 3 . 2 124 124 THR H H 1 9.091 . . . . . . . B 124 THR H . 30640 1 184 . 3 . 2 124 124 THR N N 15 115.346 . . . . . . . B 124 THR N . 30640 1 185 . 3 . 2 125 125 VAL H H 1 7.581 . . . . . . . B 125 VAL H . 30640 1 186 . 3 . 2 125 125 VAL HG11 H 1 -0.082 . . . . . . . B 125 VAL HG11 . 30640 1 187 . 3 . 2 125 125 VAL HG12 H 1 -0.082 . . . . . . . B 125 VAL HG12 . 30640 1 188 . 3 . 2 125 125 VAL HG13 H 1 -0.082 . . . . . . . B 125 VAL HG13 . 30640 1 189 . 3 . 2 125 125 VAL CG1 C 13 19.248 . . . . . . . B 125 VAL CG1 . 30640 1 190 . 3 . 2 125 125 VAL N N 15 125.033 . . . . . . . B 125 VAL N . 30640 1 191 . 3 . 2 126 126 ASP H H 1 8.555 . . . . . . . B 126 ASP H . 30640 1 192 . 3 . 2 126 126 ASP N N 15 128.958 . . . . . . . B 126 ASP N . 30640 1 193 . 3 . 2 127 127 THR H H 1 8.739 . . . . . . . B 127 THR H . 30640 1 194 . 3 . 2 127 127 THR N N 15 122.513 . . . . . . . B 127 THR N . 30640 1 195 . 3 . 2 128 128 LYS H H 1 8.422 . . . . . . . B 128 LYS H . 30640 1 196 . 3 . 2 128 128 LYS N N 15 121.158 . . . . . . . B 128 LYS N . 30640 1 197 . 3 . 2 130 130 ALA H H 1 7.029 . . . . . . . B 130 ALA H . 30640 1 198 . 3 . 2 130 130 ALA N N 15 123.407 . . . . . . . B 130 ALA N . 30640 1 199 . 3 . 2 131 131 GLN H H 1 8.387 . . . . . . . B 131 GLN H . 30640 1 200 . 3 . 2 131 131 GLN N N 15 118.549 . . . . . . . B 131 GLN N . 30640 1 201 . 3 . 2 132 132 ASP H H 1 8.462 . . . . . . . B 132 ASP H . 30640 1 202 . 3 . 2 132 132 ASP N N 15 121.033 . . . . . . . B 132 ASP N . 30640 1 203 . 3 . 2 133 133 LEU H H 1 7.514 . . . . . . . B 133 LEU H . 30640 1 204 . 3 . 2 133 133 LEU HD11 H 1 0.413 . . . . . . . B 133 LEU HD11 . 30640 1 205 . 3 . 2 133 133 LEU HD12 H 1 0.413 . . . . . . . B 133 LEU HD12 . 30640 1 206 . 3 . 2 133 133 LEU HD13 H 1 0.413 . . . . . . . B 133 LEU HD13 . 30640 1 207 . 3 . 2 133 133 LEU HD21 H 1 0.476 . . . . . . . B 133 LEU HD21 . 30640 1 208 . 3 . 2 133 133 LEU HD22 H 1 0.476 . . . . . . . B 133 LEU HD22 . 30640 1 209 . 3 . 2 133 133 LEU HD23 H 1 0.476 . . . . . . . B 133 LEU HD23 . 30640 1 210 . 3 . 2 133 133 LEU CD1 C 13 25.955 . . . . . . . B 133 LEU CD1 . 30640 1 211 . 3 . 2 133 133 LEU CD2 C 13 22.784 . . . . . . . B 133 LEU CD2 . 30640 1 212 . 3 . 2 133 133 LEU N N 15 124.218 . . . . . . . B 133 LEU N . 30640 1 213 . 3 . 2 134 134 ALA H H 1 8.213 . . . . . . . B 134 ALA H . 30640 1 214 . 3 . 2 134 134 ALA N N 15 122.231 . . . . . . . B 134 ALA N . 30640 1 215 . 3 . 2 135 135 ARG H H 1 8.442 . . . . . . . B 135 ARG H . 30640 1 216 . 3 . 2 135 135 ARG N N 15 119.004 . . . . . . . B 135 ARG N . 30640 1 217 . 3 . 2 136 136 SER H H 1 7.945 . . . . . . . B 136 SER H . 30640 1 218 . 3 . 2 136 136 SER N N 15 118.378 . . . . . . . B 136 SER N . 30640 1 219 . 3 . 2 137 137 TYR H H 1 7.597 . . . . . . . B 137 TYR H . 30640 1 220 . 3 . 2 137 137 TYR N N 15 120.553 . . . . . . . B 137 TYR N . 30640 1 221 . 3 . 2 138 138 GLY H H 1 8.273 . . . . . . . B 138 GLY H . 30640 1 222 . 3 . 2 138 138 GLY N N 15 111.877 . . . . . . . B 138 GLY N . 30640 1 223 . 3 . 2 139 139 ILE H H 1 8.021 . . . . . . . B 139 ILE H . 30640 1 224 . 3 . 2 139 139 ILE HD11 H 1 0.922 . . . . . . . B 139 ILE HD11 . 30640 1 225 . 3 . 2 139 139 ILE HD12 H 1 0.922 . . . . . . . B 139 ILE HD12 . 30640 1 226 . 3 . 2 139 139 ILE HD13 H 1 0.922 . . . . . . . B 139 ILE HD13 . 30640 1 227 . 3 . 2 139 139 ILE CD1 C 13 15.16 . . . . . . . B 139 ILE CD1 . 30640 1 228 . 3 . 2 139 139 ILE N N 15 113.682 . . . . . . . B 139 ILE N . 30640 1 229 . 3 . 2 141 141 PHE H H 1 8.27 . . . . . . . B 141 PHE H . 30640 1 230 . 3 . 2 141 141 PHE N N 15 121.079 . . . . . . . B 141 PHE N . 30640 1 231 . 3 . 2 142 142 ILE H H 1 8.336 . . . . . . . B 142 ILE H . 30640 1 232 . 3 . 2 142 142 ILE HD11 H 1 0.715 . . . . . . . B 142 ILE HD11 . 30640 1 233 . 3 . 2 142 142 ILE HD12 H 1 0.715 . . . . . . . B 142 ILE HD12 . 30640 1 234 . 3 . 2 142 142 ILE HD13 H 1 0.715 . . . . . . . B 142 ILE HD13 . 30640 1 235 . 3 . 2 142 142 ILE CD1 C 13 13.677 . . . . . . . B 142 ILE CD1 . 30640 1 236 . 3 . 2 142 142 ILE N N 15 130.434 . . . . . . . B 142 ILE N . 30640 1 237 . 3 . 2 144 144 THR H H 1 8.821 . . . . . . . B 144 THR H . 30640 1 238 . 3 . 2 144 144 THR N N 15 113.346 . . . . . . . B 144 THR N . 30640 1 239 . 3 . 2 145 145 SER H H 1 8.599 . . . . . . . B 145 SER H . 30640 1 240 . 3 . 2 145 145 SER N N 15 112.623 . . . . . . . B 145 SER N . 30640 1 241 . 3 . 2 146 146 ALA H H 1 9.14 . . . . . . . B 146 ALA H . 30640 1 242 . 3 . 2 146 146 ALA N N 15 132.922 . . . . . . . B 146 ALA N . 30640 1 243 . 3 . 2 147 147 LYS H H 1 6.981 . . . . . . . B 147 LYS H . 30640 1 244 . 3 . 2 147 147 LYS N N 15 117.293 . . . . . . . B 147 LYS N . 30640 1 245 . 3 . 2 148 148 THR H H 1 7.613 . . . . . . . B 148 THR H . 30640 1 246 . 3 . 2 148 148 THR N N 15 107.043 . . . . . . . B 148 THR N . 30640 1 247 . 3 . 2 150 150 GLN H H 1 7.768 . . . . . . . B 150 GLN H . 30640 1 248 . 3 . 2 150 150 GLN N N 15 124.74 . . . . . . . B 150 GLN N . 30640 1 249 . 3 . 2 151 151 GLY H H 1 8.852 . . . . . . . B 151 GLY H . 30640 1 250 . 3 . 2 151 151 GLY N N 15 115.828 . . . . . . . B 151 GLY N . 30640 1 251 . 3 . 2 152 152 VAL H H 1 6.985 . . . . . . . B 152 VAL H . 30640 1 252 . 3 . 2 152 152 VAL N N 15 120.972 . . . . . . . B 152 VAL N . 30640 1 253 . 3 . 2 154 154 ASP H H 1 7.991 . . . . . . . B 154 ASP H . 30640 1 254 . 3 . 2 154 154 ASP N N 15 116.834 . . . . . . . B 154 ASP N . 30640 1 255 . 3 . 2 155 155 ALA H H 1 8.524 . . . . . . . B 155 ALA H . 30640 1 256 . 3 . 2 155 155 ALA N N 15 125.307 . . . . . . . B 155 ALA N . 30640 1 257 . 3 . 2 156 156 PHE H H 1 7.213 . . . . . . . B 156 PHE H . 30640 1 258 . 3 . 2 156 156 PHE N N 15 113.704 . . . . . . . B 156 PHE N . 30640 1 259 . 3 . 2 157 157 TYR H H 1 9.56 . . . . . . . B 157 TYR H . 30640 1 260 . 3 . 2 157 157 TYR N N 15 120.28 . . . . . . . B 157 TYR N . 30640 1 261 . 3 . 2 158 158 THR H H 1 8.57 . . . . . . . B 158 THR H . 30640 1 262 . 3 . 2 158 158 THR N N 15 117.152 . . . . . . . B 158 THR N . 30640 1 263 . 3 . 2 159 159 LEU H H 1 7.292 . . . . . . . B 159 LEU H . 30640 1 264 . 3 . 2 159 159 LEU HD11 H 1 0.729 . . . . . . . B 159 LEU HD11 . 30640 1 265 . 3 . 2 159 159 LEU HD12 H 1 0.729 . . . . . . . B 159 LEU HD12 . 30640 1 266 . 3 . 2 159 159 LEU HD13 H 1 0.729 . . . . . . . B 159 LEU HD13 . 30640 1 267 . 3 . 2 159 159 LEU CD1 C 13 27.294 . . . . . . . B 159 LEU CD1 . 30640 1 268 . 3 . 2 159 159 LEU N N 15 122.535 . . . . . . . B 159 LEU N . 30640 1 269 . 3 . 2 160 160 VAL H H 1 7.675 . . . . . . . B 160 VAL H . 30640 1 270 . 3 . 2 160 160 VAL HG11 H 1 0.038 . . . . . . . B 160 VAL HG11 . 30640 1 271 . 3 . 2 160 160 VAL HG12 H 1 0.038 . . . . . . . B 160 VAL HG12 . 30640 1 272 . 3 . 2 160 160 VAL HG13 H 1 0.038 . . . . . . . B 160 VAL HG13 . 30640 1 273 . 3 . 2 160 160 VAL CG1 C 13 19.394 . . . . . . . B 160 VAL CG1 . 30640 1 274 . 3 . 2 160 160 VAL N N 15 120.233 . . . . . . . B 160 VAL N . 30640 1 275 . 3 . 2 161 161 ARG H H 1 8.116 . . . . . . . B 161 ARG H . 30640 1 276 . 3 . 2 161 161 ARG N N 15 119.383 . . . . . . . B 161 ARG N . 30640 1 277 . 3 . 2 162 162 GLU H H 1 8.38 . . . . . . . B 162 GLU H . 30640 1 278 . 3 . 2 162 162 GLU N N 15 120.128 . . . . . . . B 162 GLU N . 30640 1 279 . 3 . 2 163 163 ILE H H 1 8.445 . . . . . . . B 163 ILE H . 30640 1 280 . 3 . 2 163 163 ILE HD11 H 1 0.737 . . . . . . . B 163 ILE HD11 . 30640 1 281 . 3 . 2 163 163 ILE HD12 H 1 0.737 . . . . . . . B 163 ILE HD12 . 30640 1 282 . 3 . 2 163 163 ILE HD13 H 1 0.737 . . . . . . . B 163 ILE HD13 . 30640 1 283 . 3 . 2 163 163 ILE CD1 C 13 15.556 . . . . . . . B 163 ILE CD1 . 30640 1 284 . 3 . 2 163 163 ILE N N 15 124.446 . . . . . . . B 163 ILE N . 30640 1 285 . 3 . 2 165 165 LYS H H 1 7.894 . . . . . . . B 165 LYS H . 30640 1 286 . 3 . 2 165 165 LYS N N 15 118.138 . . . . . . . B 165 LYS N . 30640 1 287 . 3 . 2 169 169 LYS H H 1 7.696 . . . . . . . B 169 LYS H . 30640 1 288 . 3 . 2 169 169 LYS N N 15 120.978 . . . . . . . B 169 LYS N . 30640 1 289 . 3 . 2 185 185 CYS H H 1 8.007 . . . . . . . B 185 CYS H . 30640 1 290 . 3 . 2 185 185 CYS N N 15 125.88 . . . . . . . B 185 CYS N . 30640 1 291 . 4 . 3 2 2 THR H H 1 7.692 . . . . . . . D 357 THR H . 30640 1 292 . 4 . 3 2 2 THR N N 15 109.715 . . . . . . . D 357 THR N . 30640 1 293 . 4 . 3 3 3 ILE H H 1 8.14 . . . . . . . D 358 ILE H . 30640 1 294 . 4 . 3 3 3 ILE HD11 H 1 0.625 . . . . . . . D 358 ILE HD11 . 30640 1 295 . 4 . 3 3 3 ILE HD12 H 1 0.625 . . . . . . . D 358 ILE HD12 . 30640 1 296 . 4 . 3 3 3 ILE HD13 H 1 0.625 . . . . . . . D 358 ILE HD13 . 30640 1 297 . 4 . 3 3 3 ILE CD1 C 13 14.225 . . . . . . . D 358 ILE CD1 . 30640 1 298 . 4 . 3 3 3 ILE N N 15 117.566 . . . . . . . D 358 ILE N . 30640 1 299 . 4 . 3 4 4 ARG H H 1 7.825 . . . . . . . D 359 ARG H . 30640 1 300 . 4 . 3 4 4 ARG N N 15 128.258 . . . . . . . D 359 ARG N . 30640 1 301 . 4 . 3 5 5 VAL H H 1 8.674 . . . . . . . D 360 VAL H . 30640 1 302 . 4 . 3 5 5 VAL N N 15 123.584 . . . . . . . D 360 VAL N . 30640 1 303 . 4 . 3 6 6 PHE H H 1 9.134 . . . . . . . D 361 PHE H . 30640 1 304 . 4 . 3 6 6 PHE N N 15 128.575 . . . . . . . D 361 PHE N . 30640 1 305 . 4 . 3 7 7 LEU H H 1 8.605 . . . . . . . D 362 LEU H . 30640 1 306 . 4 . 3 7 7 LEU N N 15 124.356 . . . . . . . D 362 LEU N . 30640 1 307 . 4 . 3 10 10 LYS H H 1 8.681 . . . . . . . A 365 LYS H . 30640 1 308 . 4 . 3 10 10 LYS N N 15 111.124 . . . . . . . A 365 LYS N . 30640 1 309 . 4 . 3 11 11 GLN H H 1 6.757 . . . . . . . D 366 GLN H . 30640 1 310 . 4 . 3 11 11 GLN N N 15 117.528 . . . . . . . D 366 GLN N . 30640 1 311 . 4 . 3 12 12 ARG H H 1 7.936 . . . . . . . D 367 ARG H . 30640 1 312 . 4 . 3 12 12 ARG N N 15 119.498 . . . . . . . D 367 ARG N . 30640 1 313 . 4 . 3 13 13 THR H H 1 8.689 . . . . . . . D 368 THR H . 30640 1 314 . 4 . 3 13 13 THR N N 15 116.631 . . . . . . . D 368 THR N . 30640 1 315 . 4 . 3 14 14 VAL H H 1 7.615 . . . . . . . D 369 VAL H . 30640 1 316 . 4 . 3 14 14 VAL N N 15 128.013 . . . . . . . D 369 VAL N . 30640 1 317 . 4 . 3 15 15 VAL H H 1 8.434 . . . . . . . D 370 VAL H . 30640 1 318 . 4 . 3 15 15 VAL HG11 H 1 0.794 . . . . . . . D 370 VAL HG11 . 30640 1 319 . 4 . 3 15 15 VAL HG12 H 1 0.794 . . . . . . . D 370 VAL HG12 . 30640 1 320 . 4 . 3 15 15 VAL HG13 H 1 0.794 . . . . . . . D 370 VAL HG13 . 30640 1 321 . 4 . 3 15 15 VAL CG1 C 13 19.742 . . . . . . . D 370 VAL CG1 . 30640 1 322 . 4 . 3 15 15 VAL N N 15 120.414 . . . . . . . D 370 VAL N . 30640 1 323 . 4 . 3 16 16 ASN H H 1 8.652 . . . . . . . D 371 ASN H . 30640 1 324 . 4 . 3 16 16 ASN N N 15 121.741 . . . . . . . D 371 ASN N . 30640 1 325 . 4 . 3 17 17 VAL H H 1 8.282 . . . . . . . D 372 VAL H . 30640 1 326 . 4 . 3 17 17 VAL N N 15 122.756 . . . . . . . D 372 VAL N . 30640 1 327 . 4 . 3 18 18 ARG H H 1 7.609 . . . . . . . D 373 ARG H . 30640 1 328 . 4 . 3 18 18 ARG N N 15 126.532 . . . . . . . D 373 ARG N . 30640 1 329 . 4 . 3 19 19 ASN H H 1 8.519 . . . . . . . D 374 ASN H . 30640 1 330 . 4 . 3 19 19 ASN N N 15 120.665 . . . . . . . D 374 ASN N . 30640 1 331 . 4 . 3 20 20 GLY H H 1 9.052 . . . . . . . D 375 GLY H . 30640 1 332 . 4 . 3 20 20 GLY N N 15 113.92 . . . . . . . D 375 GLY N . 30640 1 333 . 4 . 3 21 21 MET H H 1 7.625 . . . . . . . D 376 MET H . 30640 1 334 . 4 . 3 21 21 MET N N 15 119.767 . . . . . . . D 376 MET N . 30640 1 335 . 4 . 3 22 22 SER H H 1 9.29 . . . . . . . D 377 SER H . 30640 1 336 . 4 . 3 22 22 SER N N 15 120.29 . . . . . . . D 377 SER N . 30640 1 337 . 4 . 3 23 23 LEU H H 1 8.83 . . . . . . . D 378 LEU H . 30640 1 338 . 4 . 3 23 23 LEU HD11 H 1 0.581 . . . . . . . D 378 LEU HD11 . 30640 1 339 . 4 . 3 23 23 LEU HD12 H 1 0.581 . . . . . . . D 378 LEU HD12 . 30640 1 340 . 4 . 3 23 23 LEU HD13 H 1 0.581 . . . . . . . D 378 LEU HD13 . 30640 1 341 . 4 . 3 23 23 LEU CD1 C 13 24.13 . . . . . . . D 378 LEU CD1 . 30640 1 342 . 4 . 3 23 23 LEU N N 15 123.165 . . . . . . . D 378 LEU N . 30640 1 343 . 4 . 3 24 24 HIS H H 1 8.634 . . . . . . . D 379 HIS H . 30640 1 344 . 4 . 3 24 24 HIS N N 15 117.543 . . . . . . . D 379 HIS N . 30640 1 345 . 4 . 3 25 25 ASP H H 1 8.018 . . . . . . . D 380 ASP H . 30640 1 346 . 4 . 3 25 25 ASP N N 15 119.142 . . . . . . . D 380 ASP N . 30640 1 347 . 4 . 3 26 26 CYS H H 1 8.559 . . . . . . . D 381 CYS H . 30640 1 348 . 4 . 3 26 26 CYS N N 15 116.825 . . . . . . . D 381 CYS N . 30640 1 349 . 4 . 3 27 27 LEU H H 1 7.737 . . . . . . . D 382 LEU H . 30640 1 350 . 4 . 3 27 27 LEU N N 15 117.77 . . . . . . . D 382 LEU N . 30640 1 351 . 4 . 3 28 28 MET H H 1 7.293 . . . . . . . D 383 MET H . 30640 1 352 . 4 . 3 28 28 MET N N 15 119.774 . . . . . . . D 383 MET N . 30640 1 353 . 4 . 3 29 29 LYS H H 1 8.5 . . . . . . . D 384 LYS H . 30640 1 354 . 4 . 3 29 29 LYS N N 15 120.802 . . . . . . . D 384 LYS N . 30640 1 355 . 4 . 3 30 30 ALA H H 1 8.238 . . . . . . . D 385 ALA H . 30640 1 356 . 4 . 3 30 30 ALA N N 15 121.203 . . . . . . . D 385 ALA N . 30640 1 357 . 4 . 3 31 31 LEU H H 1 7.813 . . . . . . . D 386 LEU H . 30640 1 358 . 4 . 3 31 31 LEU HD21 H 1 0.698 . . . . . . . D 386 LEU HD21 . 30640 1 359 . 4 . 3 31 31 LEU HD22 H 1 0.698 . . . . . . . D 386 LEU HD22 . 30640 1 360 . 4 . 3 31 31 LEU HD23 H 1 0.698 . . . . . . . D 386 LEU HD23 . 30640 1 361 . 4 . 3 31 31 LEU CD2 C 13 26.55 . . . . . . . D 386 LEU CD2 . 30640 1 362 . 4 . 3 31 31 LEU N N 15 115.976 . . . . . . . D 386 LEU N . 30640 1 363 . 4 . 3 32 32 LYS H H 1 8.541 . . . . . . . D 387 LYS H . 30640 1 364 . 4 . 3 32 32 LYS N N 15 122.949 . . . . . . . D 387 LYS N . 30640 1 365 . 4 . 3 33 33 VAL H H 1 8.614 . . . . . . . D 388 VAL H . 30640 1 366 . 4 . 3 33 33 VAL HG11 H 1 1.126 . . . . . . . D 388 VAL HG11 . 30640 1 367 . 4 . 3 33 33 VAL HG12 H 1 1.126 . . . . . . . D 388 VAL HG12 . 30640 1 368 . 4 . 3 33 33 VAL HG13 H 1 1.126 . . . . . . . D 388 VAL HG13 . 30640 1 369 . 4 . 3 33 33 VAL HG21 H 1 1.087 . . . . . . . D 388 VAL HG21 . 30640 1 370 . 4 . 3 33 33 VAL HG22 H 1 1.087 . . . . . . . D 388 VAL HG22 . 30640 1 371 . 4 . 3 33 33 VAL HG23 H 1 1.087 . . . . . . . D 388 VAL HG23 . 30640 1 372 . 4 . 3 33 33 VAL CG1 C 13 20.889 . . . . . . . D 388 VAL CG1 . 30640 1 373 . 4 . 3 33 33 VAL CG2 C 13 21.677 . . . . . . . D 388 VAL CG2 . 30640 1 374 . 4 . 3 33 33 VAL N N 15 116.051 . . . . . . . D 388 VAL N . 30640 1 375 . 4 . 3 34 34 ARG H H 1 6.807 . . . . . . . D 389 ARG H . 30640 1 376 . 4 . 3 34 34 ARG N N 15 116.377 . . . . . . . D 389 ARG N . 30640 1 377 . 4 . 3 35 35 GLY H H 1 7.977 . . . . . . . D 390 GLY H . 30640 1 378 . 4 . 3 35 35 GLY N N 15 109.223 . . . . . . . D 390 GLY N . 30640 1 379 . 4 . 3 36 36 LEU H H 1 8.096 . . . . . . . D 391 LEU H . 30640 1 380 . 4 . 3 36 36 LEU CD2 C 13 25.86 . . . . . . . D 391 LEU CD2 . 30640 1 381 . 4 . 3 36 36 LEU N N 15 121.194 . . . . . . . D 391 LEU N . 30640 1 382 . 4 . 3 39 39 GLU H H 1 9.069 . . . . . . . D 394 GLU H . 30640 1 383 . 4 . 3 39 39 GLU N N 15 113.082 . . . . . . . D 394 GLU N . 30640 1 384 . 4 . 3 40 40 CYS H H 1 7.716 . . . . . . . D 395 CYS H . 30640 1 385 . 4 . 3 40 40 CYS N N 15 116.471 . . . . . . . D 395 CYS N . 30640 1 386 . 4 . 3 41 41 CYS H H 1 8.037 . . . . . . . D 396 CYS H . 30640 1 387 . 4 . 3 41 41 CYS N N 15 118.442 . . . . . . . D 396 CYS N . 30640 1 388 . 4 . 3 42 42 ALA H H 1 9.258 . . . . . . . D 397 ALA H . 30640 1 389 . 4 . 3 42 42 ALA N N 15 125.372 . . . . . . . D 397 ALA N . 30640 1 390 . 4 . 3 43 43 VAL H H 1 7.993 . . . . . . . D 398 VAL H . 30640 1 391 . 4 . 3 43 43 VAL HG21 H 1 0.273 . . . . . . . D 398 VAL HG21 . 30640 1 392 . 4 . 3 43 43 VAL HG22 H 1 0.273 . . . . . . . D 398 VAL HG22 . 30640 1 393 . 4 . 3 43 43 VAL HG23 H 1 0.273 . . . . . . . D 398 VAL HG23 . 30640 1 394 . 4 . 3 43 43 VAL CG2 C 13 21.975 . . . . . . . D 398 VAL CG2 . 30640 1 395 . 4 . 3 43 43 VAL N N 15 119.479 . . . . . . . D 398 VAL N . 30640 1 396 . 4 . 3 44 44 PHE H H 1 8.904 . . . . . . . D 399 PHE H . 30640 1 397 . 4 . 3 44 44 PHE N N 15 122.821 . . . . . . . D 399 PHE N . 30640 1 398 . 4 . 3 45 45 ARG H H 1 9.343 . . . . . . . D 400 ARG H . 30640 1 399 . 4 . 3 45 45 ARG N N 15 122.012 . . . . . . . D 400 ARG N . 30640 1 400 . 4 . 3 46 46 LEU H H 1 8.615 . . . . . . . C 401 LEU H . 30640 1 401 . 4 . 3 46 46 LEU HD21 H 1 0.714 . . . . . . . C 401 LEU HD21 . 30640 1 402 . 4 . 3 46 46 LEU HD22 H 1 0.714 . . . . . . . C 401 LEU HD22 . 30640 1 403 . 4 . 3 46 46 LEU HD23 H 1 0.714 . . . . . . . C 401 LEU HD23 . 30640 1 404 . 4 . 3 46 46 LEU CD2 C 13 22.803 . . . . . . . C 401 LEU CD2 . 30640 1 405 . 4 . 3 46 46 LEU N N 15 127.301 . . . . . . . C 401 LEU N . 30640 1 406 . 4 . 3 47 47 LEU H H 1 8.067 . . . . . . . C 402 LEU H . 30640 1 407 . 4 . 3 47 47 LEU N N 15 124.324 . . . . . . . C 402 LEU N . 30640 1 408 . 4 . 3 49 49 GLU H H 1 8.692 . . . . . . . D 404 GLU H . 30640 1 409 . 4 . 3 49 49 GLU N N 15 118.871 . . . . . . . D 404 GLU N . 30640 1 410 . 4 . 3 50 50 HIS H H 1 7.793 . . . . . . . D 405 HIS H . 30640 1 411 . 4 . 3 50 50 HIS N N 15 117.485 . . . . . . . D 405 HIS N . 30640 1 412 . 4 . 3 51 51 LYS H H 1 8.355 . . . . . . . D 406 LYS H . 30640 1 413 . 4 . 3 51 51 LYS N N 15 121.806 . . . . . . . D 406 LYS N . 30640 1 414 . 4 . 3 52 52 GLY H H 1 8.426 . . . . . . . D 407 GLY H . 30640 1 415 . 4 . 3 52 52 GLY N N 15 111.541 . . . . . . . D 407 GLY N . 30640 1 416 . 4 . 3 53 53 LYS H H 1 7.926 . . . . . . . D 408 LYS H . 30640 1 417 . 4 . 3 53 53 LYS N N 15 121.369 . . . . . . . D 408 LYS N . 30640 1 418 . 4 . 3 54 54 LYS H H 1 8.393 . . . . . . . D 409 LYS H . 30640 1 419 . 4 . 3 54 54 LYS N N 15 122.118 . . . . . . . D 409 LYS N . 30640 1 420 . 4 . 3 55 55 ALA H H 1 8.746 . . . . . . . D 410 ALA H . 30640 1 421 . 4 . 3 55 55 ALA N N 15 125.277 . . . . . . . D 410 ALA N . 30640 1 422 . 4 . 3 56 56 ARG H H 1 8.884 . . . . . . . D 411 ARG H . 30640 1 423 . 4 . 3 56 56 ARG N N 15 126.946 . . . . . . . D 411 ARG N . 30640 1 424 . 4 . 3 57 57 LEU H H 1 8.406 . . . . . . . D 412 LEU H . 30640 1 425 . 4 . 3 57 57 LEU HD11 H 1 0.652 . . . . . . . D 412 LEU HD11 . 30640 1 426 . 4 . 3 57 57 LEU HD12 H 1 0.652 . . . . . . . D 412 LEU HD12 . 30640 1 427 . 4 . 3 57 57 LEU HD13 H 1 0.652 . . . . . . . D 412 LEU HD13 . 30640 1 428 . 4 . 3 57 57 LEU CD1 C 13 28.074 . . . . . . . D 412 LEU CD1 . 30640 1 429 . 4 . 3 57 57 LEU N N 15 127.536 . . . . . . . D 412 LEU N . 30640 1 430 . 4 . 3 58 58 ASP H H 1 8.09 . . . . . . . D 413 ASP H . 30640 1 431 . 4 . 3 58 58 ASP N N 15 120.865 . . . . . . . D 413 ASP N . 30640 1 432 . 4 . 3 59 59 TRP H H 1 8.905 . . . . . . . D 414 TRP H . 30640 1 433 . 4 . 3 59 59 TRP N N 15 127.799 . . . . . . . D 414 TRP N . 30640 1 434 . 4 . 3 60 60 ASN H H 1 8.913 . . . . . . . D 415 ASN H . 30640 1 435 . 4 . 3 60 60 ASN N N 15 115.405 . . . . . . . D 415 ASN N . 30640 1 436 . 4 . 3 61 61 THR H H 1 7.576 . . . . . . . D 416 THR H . 30640 1 437 . 4 . 3 61 61 THR N N 15 118.786 . . . . . . . D 416 THR N . 30640 1 438 . 4 . 3 62 62 ASP H H 1 8.518 . . . . . . . D 417 ASP H . 30640 1 439 . 4 . 3 62 62 ASP N N 15 126.437 . . . . . . . D 417 ASP N . 30640 1 440 . 4 . 3 63 63 ALA H H 1 8.923 . . . . . . . D 418 ALA H . 30640 1 441 . 4 . 3 63 63 ALA N N 15 133.014 . . . . . . . D 418 ALA N . 30640 1 442 . 4 . 3 64 64 ALA H H 1 8.685 . . . . . . . D 419 ALA H . 30640 1 443 . 4 . 3 64 64 ALA N N 15 119.545 . . . . . . . D 419 ALA N . 30640 1 444 . 4 . 3 65 65 SER H H 1 7.602 . . . . . . . D 420 SER H . 30640 1 445 . 4 . 3 65 65 SER N N 15 113.196 . . . . . . . D 420 SER N . 30640 1 446 . 4 . 3 66 66 LEU H H 1 7.654 . . . . . . . D 421 LEU H . 30640 1 447 . 4 . 3 66 66 LEU HD11 H 1 0.839 . . . . . . . D 421 LEU HD11 . 30640 1 448 . 4 . 3 66 66 LEU HD12 H 1 0.839 . . . . . . . D 421 LEU HD12 . 30640 1 449 . 4 . 3 66 66 LEU HD13 H 1 0.839 . . . . . . . D 421 LEU HD13 . 30640 1 450 . 4 . 3 66 66 LEU CD1 C 13 27.581 . . . . . . . D 421 LEU CD1 . 30640 1 451 . 4 . 3 66 66 LEU N N 15 122.876 . . . . . . . D 421 LEU N . 30640 1 452 . 4 . 3 67 67 ILE H H 1 6.846 . . . . . . . D 422 ILE H . 30640 1 453 . 4 . 3 67 67 ILE HD11 H 1 0.954 . . . . . . . D 422 ILE HD11 . 30640 1 454 . 4 . 3 67 67 ILE HD12 H 1 0.954 . . . . . . . D 422 ILE HD12 . 30640 1 455 . 4 . 3 67 67 ILE HD13 H 1 0.954 . . . . . . . D 422 ILE HD13 . 30640 1 456 . 4 . 3 67 67 ILE CD1 C 13 13.292 . . . . . . . D 422 ILE CD1 . 30640 1 457 . 4 . 3 67 67 ILE N N 15 119.579 . . . . . . . D 422 ILE N . 30640 1 458 . 4 . 3 68 68 GLY H H 1 8.782 . . . . . . . D 423 GLY H . 30640 1 459 . 4 . 3 68 68 GLY N N 15 115.82 . . . . . . . D 423 GLY N . 30640 1 460 . 4 . 3 69 69 GLU H H 1 8.097 . . . . . . . D 424 GLU H . 30640 1 461 . 4 . 3 69 69 GLU N N 15 119.814 . . . . . . . D 424 GLU N . 30640 1 462 . 4 . 3 70 70 GLU H H 1 9.097 . . . . . . . C 425 GLU H . 30640 1 463 . 4 . 3 70 70 GLU N N 15 120.113 . . . . . . . C 425 GLU N . 30640 1 464 . 4 . 3 71 71 LEU H H 1 8.71 . . . . . . . D 426 LEU H . 30640 1 465 . 4 . 3 71 71 LEU N N 15 121.066 . . . . . . . D 426 LEU N . 30640 1 466 . 4 . 3 72 72 GLN H H 1 9.104 . . . . . . . D 427 GLN H . 30640 1 467 . 4 . 3 72 72 GLN N N 15 120.722 . . . . . . . D 427 GLN N . 30640 1 468 . 4 . 3 73 73 VAL H H 1 8.987 . . . . . . . D 428 VAL H . 30640 1 469 . 4 . 3 73 73 VAL N N 15 128.276 . . . . . . . D 428 VAL N . 30640 1 470 . 4 . 3 74 74 ASP H H 1 8.999 . . . . . . . D 429 ASP H . 30640 1 471 . 4 . 3 74 74 ASP N N 15 126.469 . . . . . . . D 429 ASP N . 30640 1 472 . 4 . 3 77 77 ASP H H 1 8.189 . . . . . . . D 432 ASP H . 30640 1 473 . 4 . 3 77 77 ASP N N 15 119.962 . . . . . . . D 432 ASP N . 30640 1 474 . 4 . 3 78 78 HIS H H 1 8.142 . . . . . . . D 433 HIS H . 30640 1 475 . 4 . 3 78 78 HIS N N 15 117.839 . . . . . . . D 433 HIS N . 30640 1 476 . 4 . 3 79 79 VAL H H 1 8.041 . . . . . . . D 434 VAL H . 30640 1 477 . 4 . 3 79 79 VAL N N 15 123.397 . . . . . . . D 434 VAL N . 30640 1 478 . 4 . 3 81 81 LEU H H 1 8.326 . . . . . . . D 436 LEU H . 30640 1 479 . 4 . 3 81 81 LEU HD21 H 1 0.712 . . . . . . . D 436 LEU HD21 . 30640 1 480 . 4 . 3 81 81 LEU HD22 H 1 0.712 . . . . . . . D 436 LEU HD22 . 30640 1 481 . 4 . 3 81 81 LEU HD23 H 1 0.712 . . . . . . . D 436 LEU HD23 . 30640 1 482 . 4 . 3 81 81 LEU CD2 C 13 23.525 . . . . . . . D 436 LEU CD2 . 30640 1 483 . 4 . 3 81 81 LEU N N 15 123.468 . . . . . . . D 436 LEU N . 30640 1 484 . 4 . 3 82 82 THR H H 1 8.063 . . . . . . . D 437 THR H . 30640 1 485 . 4 . 3 82 82 THR N N 15 114.889 . . . . . . . D 437 THR N . 30640 1 486 . 4 . 3 83 83 THR H H 1 7.99 . . . . . . . D 438 THR H . 30640 1 487 . 4 . 3 83 83 THR N N 15 116.195 . . . . . . . D 438 THR N . 30640 1 488 . 4 . 3 85 85 ASN H H 1 8.73 . . . . . . . D 440 ASN H . 30640 1 489 . 4 . 3 85 85 ASN N N 15 123.221 . . . . . . . D 440 ASN N . 30640 1 490 . 4 . 3 87 87 ALA H H 1 8.879 . . . . . . . D 442 ALA H . 30640 1 491 . 4 . 3 87 87 ALA N N 15 124.21 . . . . . . . D 442 ALA N . 30640 1 492 . 4 . 3 89 89 LYS H H 1 8.342 . . . . . . . D 444 LYS H . 30640 1 493 . 4 . 3 89 89 LYS N N 15 125.781 . . . . . . . D 444 LYS N . 30640 1 494 . 4 . 3 90 90 THR H H 1 7.968 . . . . . . . D 445 THR H . 30640 1 495 . 4 . 3 90 90 THR N N 15 121.818 . . . . . . . D 445 THR N . 30640 1 496 . 4 . 3 92 92 LEU H H 1 8.208 . . . . . . . D 447 LEU H . 30640 1 497 . 4 . 3 92 92 LEU N N 15 125.472 . . . . . . . D 447 LEU N . 30640 1 498 . 4 . 3 93 93 LYS H H 1 7.677 . . . . . . . D 448 LYS H . 30640 1 499 . 4 . 3 93 93 LYS N N 15 119.839 . . . . . . . D 448 LYS N . 30640 1 500 . 4 . 3 94 94 LEU H H 1 7.982 . . . . . . . D 449 LEU H . 30640 1 501 . 4 . 3 94 94 LEU N N 15 123.468 . . . . . . . D 449 LEU N . 30640 1 502 . 4 . 3 95 95 ALA H H 1 7.798 . . . . . . . C 450 ALA H . 30640 1 503 . 4 . 3 95 95 ALA N N 15 130.152 . . . . . . . C 450 ALA N . 30640 1 504 . 4 . 3 96 96 PHE H H 1 8.096 . . . . . . . D 451 PHE H . 30640 1 505 . 4 . 3 96 96 PHE N N 15 116.824 . . . . . . . D 451 PHE N . 30640 1 506 . 4 . 3 97 97 CYS H H 1 8.208 . . . . . . . D 452 CYS H . 30640 1 507 . 4 . 3 97 97 CYS N N 15 123.868 . . . . . . . D 452 CYS N . 30640 1 508 . 4 . 3 98 98 ASP H H 1 8.916 . . . . . . . D 453 ASP H . 30640 1 509 . 4 . 3 98 98 ASP N N 15 130.087 . . . . . . . D 453 ASP N . 30640 1 510 . 4 . 3 99 99 ILE H H 1 9.212 . . . . . . . D 454 ILE H . 30640 1 511 . 4 . 3 99 99 ILE HD11 H 1 0.674 . . . . . . . D 454 ILE HD11 . 30640 1 512 . 4 . 3 99 99 ILE HD12 H 1 0.674 . . . . . . . D 454 ILE HD12 . 30640 1 513 . 4 . 3 99 99 ILE HD13 H 1 0.674 . . . . . . . D 454 ILE HD13 . 30640 1 514 . 4 . 3 99 99 ILE CD1 C 13 10.893 . . . . . . . D 454 ILE CD1 . 30640 1 515 . 4 . 3 99 99 ILE N N 15 121.691 . . . . . . . D 454 ILE N . 30640 1 516 . 4 . 3 101 101 GLN H H 1 7.813 . . . . . . . D 456 GLN H . 30640 1 517 . 4 . 3 101 101 GLN N N 15 115.976 . . . . . . . D 456 GLN N . 30640 1 518 . 4 . 3 102 102 LYS H H 1 8.344 . . . . . . . D 457 LYS H . 30640 1 519 . 4 . 3 102 102 LYS N N 15 119.175 . . . . . . . D 457 LYS N . 30640 1 520 . 4 . 3 103 103 PHE H H 1 8.604 . . . . . . . D 458 PHE H . 30640 1 521 . 4 . 3 103 103 PHE N N 15 121.482 . . . . . . . D 458 PHE N . 30640 1 522 . 4 . 3 104 104 LEU H H 1 8.035 . . . . . . . D 459 LEU H . 30640 1 523 . 4 . 3 104 104 LEU HD11 H 1 -0.052 . . . . . . . D 459 LEU HD11 . 30640 1 524 . 4 . 3 104 104 LEU HD12 H 1 -0.052 . . . . . . . D 459 LEU HD12 . 30640 1 525 . 4 . 3 104 104 LEU HD13 H 1 -0.052 . . . . . . . D 459 LEU HD13 . 30640 1 526 . 4 . 3 104 104 LEU CD1 C 13 23.949 . . . . . . . D 459 LEU CD1 . 30640 1 527 . 4 . 3 104 104 LEU N N 15 131.03 . . . . . . . D 459 LEU N . 30640 1 528 . 4 . 3 105 105 LEU H H 1 8.879 . . . . . . . D 460 LEU H . 30640 1 529 . 4 . 3 105 105 LEU N N 15 128.774 . . . . . . . D 460 LEU N . 30640 1 530 . 4 . 3 106 106 ASN H H 1 7.678 . . . . . . . D 461 ASN H . 30640 1 531 . 4 . 3 106 106 ASN N N 15 115.965 . . . . . . . D 461 ASN N . 30640 1 532 . 4 . 3 107 107 GLY H H 1 8.396 . . . . . . . D 462 GLY H . 30640 1 533 . 4 . 3 107 107 GLY N N 15 110.692 . . . . . . . D 462 GLY N . 30640 1 534 . 4 . 3 109 109 ARG H H 1 8.771 . . . . . . . D 464 ARG H . 30640 1 535 . 4 . 3 109 109 ARG N N 15 117.053 . . . . . . . D 464 ARG N . 30640 1 536 . 4 . 3 111 111 GLN H H 1 9.081 . . . . . . . D 466 GLN H . 30640 1 537 . 4 . 3 111 111 GLN N N 15 130.418 . . . . . . . D 466 GLN N . 30640 1 538 . 4 . 3 112 112 THR H H 1 9.218 . . . . . . . D 467 THR H . 30640 1 539 . 4 . 3 112 112 THR N N 15 119.484 . . . . . . . D 467 THR N . 30640 1 540 . 4 . 3 113 113 CYS H H 1 8.5 . . . . . . . D 468 CYS H . 30640 1 541 . 4 . 3 113 113 CYS N N 15 120.802 . . . . . . . D 468 CYS N . 30640 1 542 . 4 . 3 114 114 GLY H H 1 7.85 . . . . . . . D 469 GLY H . 30640 1 543 . 4 . 3 114 114 GLY N N 15 112.881 . . . . . . . D 469 GLY N . 30640 1 544 . 4 . 3 125 125 VAL HG11 H 1 0.57 . . . . . . . D 480 VAL HG11 . 30640 1 545 . 4 . 3 125 125 VAL HG12 H 1 0.57 . . . . . . . D 480 VAL HG12 . 30640 1 546 . 4 . 3 125 125 VAL HG13 H 1 0.57 . . . . . . . D 480 VAL HG13 . 30640 1 547 . 4 . 3 125 125 VAL CG1 C 13 20.922 . . . . . . . D 480 VAL CG1 . 30640 1 548 . 4 . 3 129 129 CYS H H 1 7.75 . . . . . . . D 484 CYS H . 30640 1 549 . 4 . 3 129 129 CYS N N 15 127.441 . . . . . . . D 484 CYS N . 30640 1 550 . 4 . 3 130 130 VAL HG11 H 1 0.712 . . . . . . . D 485 VAL HG11 . 30640 1 551 . 4 . 3 130 130 VAL HG12 H 1 0.712 . . . . . . . D 485 VAL HG12 . 30640 1 552 . 4 . 3 130 130 VAL HG13 H 1 0.712 . . . . . . . D 485 VAL HG13 . 30640 1 553 . 4 . 3 130 130 VAL CG1 C 13 19.767 . . . . . . . D 485 VAL CG1 . 30640 1 554 . 4 . 3 131 131 ASP H H 1 8.001 . . . . . . . D 486 ASP H . 30640 1 555 . 4 . 3 131 131 ASP N N 15 124.638 . . . . . . . D 486 ASP N . 30640 1 556 . 4 . 3 132 132 TRP H H 1 7.434 . . . . . . . D 487 TRP H . 30640 1 557 . 4 . 3 132 132 TRP N N 15 126.804 . . . . . . . D 487 TRP N . 30640 1 stop_ save_