data_30426 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30426 _Entry.Title ; MT1-MMP HPX Domain with Blade 2 Loop Bound to Nanodiscs ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-03-02 _Entry.Accession_date 2018-03-02 _Entry.Last_release_date 2018-08-31 _Entry.Original_release_date 2018-08-31 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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' 30426 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 T. Marcink T. C. . . 30426 2 S. 'Van Doren' S. R. . . 30426 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'LIPID BINDING PROTEIN' . 30426 MMP-14 . 30426 MT1-MMP . 30426 Nanodisc . 30426 lipids . 30426 'peripheral membrane protein' . 30426 'protease domain' . 30426 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30426 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 35 30426 '15N chemical shifts' 92 30426 '1H chemical shifts' 197 30426 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-05-06 2018-03-02 update BMRB 'update entry citation' 30426 1 . . 2018-12-04 2018-03-02 original author 'original release' 30426 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6CM1 . 30426 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30426 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.str.2018.10.008 _Citation.PubMed_ID 30471921 _Citation.Full_citation . _Citation.Title ; MT1-MMP Binds Membranes by Opposite Tips of Its beta Propeller to Position It for Pericellular Proteolysis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 27 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1878-4186 _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 281 _Citation.Page_last 292 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Tara Marcink T. C. . . 30426 1 2 Jayce Simoncic J. A. . . 30426 1 3 Bo An B. . . . 30426 1 4 Anna Knapinska A. M. . . 30426 1 5 Yan Fulcher Y. G. . . 30426 1 6 Narahari Akkaladevi N. . . . 30426 1 7 Gregg Fields G. B. . . 30426 1 8 Steven 'Van Doren' S. R. . . 30426 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30426 _Assembly.ID 1 _Assembly.Name 'Matrix metalloproteinase-14 (E.C.3.4.24.80), Apolipoprotein A-I' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30426 1 2 'entity_2, 1' 2 $entity_2 B A no . . . . . . 30426 1 3 'entity_2, 2' 2 $entity_2 C A no . . . . . . 30426 1 4 'entity_3, 1' 3 $entity_PX4 AA A no . . . . . . 30426 1 5 'entity_3, 2' 3 $entity_PX4 BA A no . . . . . . 30426 1 6 'entity_3, 3' 3 $entity_PX4 AB A no . . . . . . 30426 1 7 'entity_3, 4' 3 $entity_PX4 D B no . . . . . . 30426 1 8 'entity_3, 5' 3 $entity_PX4 CA B no . . . . . . 30426 1 9 'entity_3, 6' 3 $entity_PX4 BB B no . . . . . . 30426 1 10 'entity_3, 7' 3 $entity_PX4 AC B no . . . . . . 30426 1 11 'entity_3, 8' 3 $entity_PX4 E B no . . . . . . 30426 1 12 'entity_3, 9' 3 $entity_PX4 DA B no . . . . . . 30426 1 13 'entity_3, 10' 3 $entity_PX4 CB B no . . . . . . 30426 1 14 'entity_3, 11' 3 $entity_PX4 BC B no . . . . . . 30426 1 15 'entity_3, 12' 3 $entity_PX4 AD B no . . . . . . 30426 1 16 'entity_3, 13' 3 $entity_PX4 F B no . . . . . . 30426 1 17 'entity_3, 14' 3 $entity_PX4 EA B no . . . . . . 30426 1 18 'entity_3, 15' 3 $entity_PX4 DB B no . . . . . . 30426 1 19 'entity_3, 16' 3 $entity_PX4 CC B no . . . . . . 30426 1 20 'entity_3, 17' 3 $entity_PX4 BD B no . . . . . . 30426 1 21 'entity_3, 18' 3 $entity_PX4 AE B no . . . . . . 30426 1 22 'entity_3, 19' 3 $entity_PX4 G B no . . . . . . 30426 1 23 'entity_3, 20' 3 $entity_PX4 FA B no . . . . . . 30426 1 24 'entity_3, 21' 3 $entity_PX4 EB B no . . . . . . 30426 1 25 'entity_3, 22' 3 $entity_PX4 DC B no . . . . . . 30426 1 26 'entity_3, 23' 3 $entity_PX4 CD B no . . . . . . 30426 1 27 'entity_3, 24' 3 $entity_PX4 BE B no . . . . . . 30426 1 28 'entity_3, 25' 3 $entity_PX4 AF B no . . . . . . 30426 1 29 'entity_3, 26' 3 $entity_PX4 H C no . . . . . . 30426 1 30 'entity_3, 27' 3 $entity_PX4 GA C no . . . . . . 30426 1 31 'entity_3, 28' 3 $entity_PX4 EC C no . . . . . . 30426 1 32 'entity_3, 29' 3 $entity_PX4 DD C no . . . . . . 30426 1 33 'entity_3, 30' 3 $entity_PX4 CE C no . . . . . . 30426 1 34 'entity_3, 31' 3 $entity_PX4 BF C no . . . . . . 30426 1 35 'entity_3, 32' 3 $entity_PX4 AG C no . . . . . . 30426 1 36 'entity_3, 33' 3 $entity_PX4 I C no . . . . . . 30426 1 37 'entity_3, 34' 3 $entity_PX4 HA C no . . . . . . 30426 1 38 'entity_3, 35' 3 $entity_PX4 FC C no . . . . . . 30426 1 39 'entity_3, 36' 3 $entity_PX4 ED C no . . . . . . 30426 1 40 'entity_3, 37' 3 $entity_PX4 DE C no . . . . . . 30426 1 41 'entity_3, 38' 3 $entity_PX4 CF C no . . . . . . 30426 1 42 'entity_3, 39' 3 $entity_PX4 BG C no . . . . . . 30426 1 43 'entity_3, 40' 3 $entity_PX4 AH C no . . . . . . 30426 1 44 'entity_3, 41' 3 $entity_PX4 J C no . . . . . . 30426 1 45 'entity_3, 42' 3 $entity_PX4 IA C no . . . . . . 30426 1 46 'entity_3, 43' 3 $entity_PX4 HB C no . . . . . . 30426 1 47 'entity_3, 44' 3 $entity_PX4 GC C no . . . . . . 30426 1 48 'entity_3, 45' 3 $entity_PX4 FD C no . . . . . . 30426 1 49 'entity_3, 46' 3 $entity_PX4 EE C no . . . . . . 30426 1 50 'entity_3, 47' 3 $entity_PX4 DF C no . . . . . . 30426 1 51 'entity_3, 48' 3 $entity_PX4 CG C no . . . . . . 30426 1 52 'entity_3, 49' 3 $entity_PX4 BH C no . . . . . . 30426 1 53 'entity_3, 50' 3 $entity_PX4 K C no . . . . . . 30426 1 54 'entity_3, 51' 3 $entity_PX4 JA C no . . . . . . 30426 1 55 'entity_3, 52' 3 $entity_PX4 IB C no . . . . . . 30426 1 56 'entity_3, 53' 3 $entity_PX4 HC C no . . . . . . 30426 1 57 'entity_3, 54' 3 $entity_PX4 GD C no . . . . . . 30426 1 58 'entity_3, 55' 3 $entity_PX4 FE C no . . . . . . 30426 1 59 'entity_3, 56' 3 $entity_PX4 EF C no . . . . . . 30426 1 60 'entity_3, 57' 3 $entity_PX4 DG C no . . . . . . 30426 1 61 'entity_3, 58' 3 $entity_PX4 CH C no . . . . . . 30426 1 62 'entity_3, 59' 3 $entity_PX4 L C no . . . . . . 30426 1 63 'entity_3, 60' 3 $entity_PX4 KA C no . . . . . . 30426 1 64 'entity_3, 61' 3 $entity_PX4 JB C no . . . . . . 30426 1 65 'entity_3, 62' 3 $entity_PX4 IC C no . . . . . . 30426 1 66 'entity_3, 63' 3 $entity_PX4 HD C no . . . . . . 30426 1 67 'entity_3, 64' 3 $entity_PX4 GE C no . . . . . . 30426 1 68 'entity_3, 65' 3 $entity_PX4 FF C no . . . . . . 30426 1 69 'entity_3, 66' 3 $entity_PX4 EG C no . . . . . . 30426 1 70 'entity_3, 67' 3 $entity_PX4 DH C no . . . . . . 30426 1 71 'entity_3, 68' 3 $entity_PX4 M C no . . . . . . 30426 1 72 'entity_3, 69' 3 $entity_PX4 LA C no . . . . . . 30426 1 73 'entity_3, 70' 3 $entity_PX4 KB C no . . . . . . 30426 1 74 'entity_3, 71' 3 $entity_PX4 JC C no . . . . . . 30426 1 75 'entity_3, 72' 3 $entity_PX4 ID C no . . . . . . 30426 1 76 'entity_3, 73' 3 $entity_PX4 HE C no . . . . . . 30426 1 77 'entity_3, 74' 3 $entity_PX4 GF C no . . . . . . 30426 1 78 'entity_3, 75' 3 $entity_PX4 FG C no . . . . . . 30426 1 79 'entity_3, 76' 3 $entity_PX4 EH C no . . . . . . 30426 1 80 'entity_3, 77' 3 $entity_PX4 N C no . . . . . . 30426 1 81 'entity_3, 78' 3 $entity_PX4 MA C no . . . . . . 30426 1 82 'entity_3, 79' 3 $entity_PX4 LB C no . . . . . . 30426 1 83 'entity_3, 80' 3 $entity_PX4 KC C no . . . . . . 30426 1 84 'entity_3, 81' 3 $entity_PX4 JD C no . . . . . . 30426 1 85 'entity_3, 82' 3 $entity_PX4 IE C no . . . . . . 30426 1 86 'entity_3, 83' 3 $entity_PX4 HF C no . . . . . . 30426 1 87 'entity_3, 84' 3 $entity_PX4 GG C no . . . . . . 30426 1 88 'entity_3, 85' 3 $entity_PX4 FH C no . . . . . . 30426 1 89 'entity_3, 86' 3 $entity_PX4 O C no . . . . . . 30426 1 90 'entity_3, 87' 3 $entity_PX4 NA C no . . . . . . 30426 1 91 'entity_3, 88' 3 $entity_PX4 MB C no . . . . . . 30426 1 92 'entity_3, 89' 3 $entity_PX4 LC C no . . . . . . 30426 1 93 'entity_3, 90' 3 $entity_PX4 KD C no . . . . . . 30426 1 94 'entity_3, 91' 3 $entity_PX4 JE C no . . . . . . 30426 1 95 'entity_3, 92' 3 $entity_PX4 IF C no . . . . . . 30426 1 96 'entity_3, 93' 3 $entity_PX4 HG C no . . . . . . 30426 1 97 'entity_3, 94' 3 $entity_PX4 GH C no . . . . . . 30426 1 98 'entity_3, 95' 3 $entity_PX4 P C no . . . . . . 30426 1 99 'entity_3, 96' 3 $entity_PX4 OA C no . . . . . . 30426 1 100 'entity_3, 97' 3 $entity_PX4 NB C no . . . . . . 30426 1 101 'entity_3, 98' 3 $entity_PX4 MC C no . . . . . . 30426 1 102 'entity_3, 99' 3 $entity_PX4 LD C no . . . . . . 30426 1 103 'entity_3, 100' 3 $entity_PX4 KE C no . . . . . . 30426 1 104 'entity_3, 101' 3 $entity_PX4 JF C no . . . . . . 30426 1 105 'entity_3, 102' 3 $entity_PX4 IG C no . . . . . . 30426 1 106 'entity_3, 103' 3 $entity_PX4 HH C no . . . . . . 30426 1 107 'entity_3, 104' 3 $entity_PX4 Q C no . . . . . . 30426 1 108 'entity_3, 105' 3 $entity_PX4 PA C no . . . . . . 30426 1 109 'entity_3, 106' 3 $entity_PX4 OB C no . . . . . . 30426 1 110 'entity_3, 107' 3 $entity_PX4 NC C no . . . . . . 30426 1 111 'entity_3, 108' 3 $entity_PX4 MD C no . . . . . . 30426 1 112 'entity_3, 109' 3 $entity_PX4 LE C no . . . . . . 30426 1 113 'entity_3, 110' 3 $entity_PX4 KF C no . . . . . . 30426 1 114 'entity_3, 111' 3 $entity_PX4 JG C no . . . . . . 30426 1 115 'entity_3, 112' 3 $entity_PX4 IH C no . . . . . . 30426 1 116 'entity_3, 113' 3 $entity_PX4 R C no . . . . . . 30426 1 117 'entity_3, 114' 3 $entity_PX4 QA C no . . . . . . 30426 1 118 'entity_3, 115' 3 $entity_PX4 PB C no . . . . . . 30426 1 119 'entity_3, 116' 3 $entity_PX4 OC C no . . . . . . 30426 1 120 'entity_3, 117' 3 $entity_PX4 ND C no . . . . . . 30426 1 121 'entity_3, 118' 3 $entity_PX4 ME C no . . . . . . 30426 1 122 'entity_3, 119' 3 $entity_PX4 LF C no . . . . . . 30426 1 123 'entity_3, 120' 3 $entity_PX4 KG C no . . . . . . 30426 1 124 'entity_3, 121' 3 $entity_PX4 JH C no . . . . . . 30426 1 125 'entity_3, 122' 3 $entity_PX4 S C no . . . . . . 30426 1 126 'entity_3, 123' 3 $entity_PX4 RA C no . . . . . . 30426 1 127 'entity_3, 124' 3 $entity_PX4 QB C no . . . . . . 30426 1 128 'entity_3, 125' 3 $entity_PX4 PC C no . . . . . . 30426 1 129 'entity_3, 126' 3 $entity_PX4 OD C no . . . . . . 30426 1 130 'entity_3, 127' 3 $entity_PX4 NE C no . . . . . . 30426 1 131 'entity_3, 128' 3 $entity_PX4 MF C no . . . . . . 30426 1 132 'entity_3, 129' 3 $entity_PX4 LG C no . . . . . . 30426 1 133 'entity_3, 130' 3 $entity_PX4 KH C no . . . . . . 30426 1 134 'entity_3, 131' 3 $entity_PX4 T C no . . . . . . 30426 1 135 'entity_3, 132' 3 $entity_PX4 SA C no . . . . . . 30426 1 136 'entity_3, 133' 3 $entity_PX4 RB C no . . . . . . 30426 1 137 'entity_3, 134' 3 $entity_PX4 QC C no . . . . . . 30426 1 138 'entity_3, 135' 3 $entity_PX4 PD C no . . . . . . 30426 1 139 'entity_3, 136' 3 $entity_PX4 OE C no . . . . . . 30426 1 140 'entity_3, 137' 3 $entity_PX4 NF C no . . . . . . 30426 1 141 'entity_3, 138' 3 $entity_PX4 MG C no . . . . . . 30426 1 142 'entity_3, 139' 3 $entity_PX4 LH C no . . . . . . 30426 1 143 'entity_3, 140' 3 $entity_PX4 U C no . . . . . . 30426 1 144 'entity_3, 141' 3 $entity_PX4 TA C no . . . . . . 30426 1 145 'entity_3, 142' 3 $entity_PX4 SB C no . . . . . . 30426 1 146 'entity_3, 143' 3 $entity_PX4 RC C no . . . . . . 30426 1 147 'entity_3, 144' 3 $entity_PX4 QD C no . . . . . . 30426 1 148 'entity_3, 145' 3 $entity_PX4 PE C no . . . . . . 30426 1 149 'entity_3, 146' 3 $entity_PX4 OF C no . . . . . . 30426 1 150 'entity_3, 147' 3 $entity_PX4 NG C no . . . . . . 30426 1 151 'entity_3, 148' 3 $entity_PX4 MH C no . . . . . . 30426 1 152 'entity_3, 149' 3 $entity_PX4 V C no . . . . . . 30426 1 153 'entity_3, 150' 3 $entity_PX4 UA C no . . . . . . 30426 1 154 'entity_3, 151' 3 $entity_PX4 TB C no . . . . . . 30426 1 155 'entity_3, 152' 3 $entity_PX4 SC C no . . . . . . 30426 1 156 'entity_3, 153' 3 $entity_PX4 RD C no . . . . . . 30426 1 157 'entity_3, 154' 3 $entity_PX4 QE C no . . . . . . 30426 1 158 'entity_3, 155' 3 $entity_PX4 PF C no . . . . . . 30426 1 159 'entity_3, 156' 3 $entity_PX4 OG C no . . . . . . 30426 1 160 'entity_3, 157' 3 $entity_PX4 NH C no . . . . . . 30426 1 161 'entity_3, 158' 3 $entity_PX4 W C no . . . . . . 30426 1 162 'entity_3, 159' 3 $entity_PX4 VA C no . . . . . . 30426 1 163 'entity_3, 160' 3 $entity_PX4 UB C no . . . . . . 30426 1 164 'entity_3, 161' 3 $entity_PX4 TC C no . . . . . . 30426 1 165 'entity_3, 162' 3 $entity_PX4 SD C no . . . . . . 30426 1 166 'entity_3, 163' 3 $entity_PX4 RE C no . . . . . . 30426 1 167 'entity_3, 164' 3 $entity_PX4 QF C no . . . . . . 30426 1 168 'entity_3, 165' 3 $entity_PX4 PG C no . . . . . . 30426 1 169 'entity_3, 166' 3 $entity_PX4 OH C no . . . . . . 30426 1 170 'entity_3, 167' 3 $entity_PX4 X C no . . . . . . 30426 1 171 'entity_3, 168' 3 $entity_PX4 WA C no . . . . . . 30426 1 172 'entity_3, 169' 3 $entity_PX4 VB C no . . . . . . 30426 1 173 'entity_3, 170' 3 $entity_PX4 UC C no . . . . . . 30426 1 174 'entity_3, 171' 3 $entity_PX4 TD C no . . . . . . 30426 1 175 'entity_3, 172' 3 $entity_PX4 SE C no . . . . . . 30426 1 176 'entity_3, 173' 3 $entity_PX4 RF C no . . . . . . 30426 1 177 'entity_3, 174' 3 $entity_PX4 QG C no . . . . . . 30426 1 178 'entity_3, 175' 3 $entity_PX4 Y C no . . . . . . 30426 1 179 'entity_3, 176' 3 $entity_PX4 XA C no . . . . . . 30426 1 180 'entity_3, 177' 3 $entity_PX4 WB C no . . . . . . 30426 1 181 'entity_3, 178' 3 $entity_PX4 VC C no . . . . . . 30426 1 182 'entity_3, 179' 3 $entity_PX4 UD C no . . . . . . 30426 1 183 'entity_3, 180' 3 $entity_PX4 TE C no . . . . . . 30426 1 184 'entity_3, 181' 3 $entity_PX4 SF C no . . . . . . 30426 1 185 'entity_3, 182' 3 $entity_PX4 RG C no . . . . . . 30426 1 186 'entity_3, 183' 3 $entity_PX4 Z C no . . . . . . 30426 1 187 'entity_3, 184' 3 $entity_PX4 YA C no . . . . . . 30426 1 188 'entity_3, 185' 3 $entity_PX4 XB C no . . . . . . 30426 1 189 'entity_3, 186' 3 $entity_PX4 WC C no . . . . . . 30426 1 190 'entity_3, 187' 3 $entity_PX4 VD C no . . . . . . 30426 1 191 'entity_3, 188' 3 $entity_PX4 UE C no . . . . . . 30426 1 192 'entity_3, 189' 3 $entity_PX4 TF C no . . . . . . 30426 1 193 'entity_3, 190' 3 $entity_PX4 SG C no . . . . . . 30426 1 194 'entity_3, 191' 3 $entity_PX4 ZA C no . . . . . . 30426 1 195 'entity_3, 192' 3 $entity_PX4 YB C no . . . . . . 30426 1 196 'entity_3, 193' 3 $entity_PX4 XC C no . . . . . . 30426 1 197 'entity_3, 194' 3 $entity_PX4 WD C no . . . . . . 30426 1 198 'entity_3, 195' 3 $entity_PX4 VE C no . . . . . . 30426 1 199 'entity_3, 196' 3 $entity_PX4 UF C no . . . . . . 30426 1 200 'entity_3, 197' 3 $entity_PX4 TG C no . . . . . . 30426 1 201 'entity_3, 198' 3 $entity_PX4 ZB C no . . . . . . 30426 1 202 'entity_3, 199' 3 $entity_PX4 YC C no . . . . . . 30426 1 203 'entity_3, 200' 3 $entity_PX4 XD C no . . . . . . 30426 1 204 'entity_3, 201' 3 $entity_PX4 WE C no . . . . . . 30426 1 205 'entity_3, 202' 3 $entity_PX4 VF C no . . . . . . 30426 1 206 'entity_3, 203' 3 $entity_PX4 UG C no . . . . . . 30426 1 207 'entity_3, 204' 3 $entity_PX4 ZC C no . . . . . . 30426 1 208 'entity_3, 205' 3 $entity_PX4 YD C no . . . . . . 30426 1 209 'entity_3, 206' 3 $entity_PX4 XE C no . . . . . . 30426 1 210 'entity_3, 207' 3 $entity_PX4 WF C no . . . . . . 30426 1 211 'entity_3, 208' 3 $entity_PX4 VG C no . . . . . . 30426 1 212 'entity_3, 209' 3 $entity_PX4 ZD C no . . . . . . 30426 1 213 'entity_3, 210' 3 $entity_PX4 YE C no . . . . . . 30426 1 214 'entity_3, 211' 3 $entity_PX4 XF C no . . . . . . 30426 1 215 'entity_3, 212' 3 $entity_PX4 WG C no . . . . . . 30426 1 216 'entity_3, 213' 3 $entity_PX4 ZE C no . . . . . . 30426 1 217 'entity_3, 214' 3 $entity_PX4 YF C no . . . . . . 30426 1 218 'entity_3, 215' 3 $entity_PX4 XG C no . . . . . . 30426 1 219 'entity_3, 216' 3 $entity_PX4 ZF C no . . . . . . 30426 1 220 'entity_3, 217' 3 $entity_PX4 YG C no . . . . . . 30426 1 221 'entity_3, 218' 3 $entity_PX4 ZG C no . . . . . . 30426 1 222 entity_4 4 $entity_NA ZA C no . . . . . . 30426 1 223 entity_5 5 $entity_CL AB A no . . . . . . 30426 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30426 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; PNICDGNFDTVAMLRGEMFV FKERWFWRVRNNQVMDGYPM PIGQFWRGLPASINTAYERK DGKFVFFKGDKHWVFDEASL EPGYPKHIKELGRGLPTDKI DAALFWMPNGKTYFFRGNKY YRFNEELRAVDSEYPKNIKV WEGIPESPRGSFMGSDEVFT YFYKGNKYWKFNNQKLKVEP GYPKSALRDWMGCPSG ; _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 196 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 316-511' _Entity.Mutation . _Entity.EC_number 3.4.24.80 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 23131.346 _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 MMP-14 na 30426 1 MMP-X1 na 30426 1 MT1MMP na 30426 1 MTMMP1 na 30426 1 'Membrane-type matrix metalloproteinase 1' na 30426 1 'Membrane-type-1 matrix metalloproteinase' na 30426 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 1 316 PRO . 30426 1 2 317 ASN . 30426 1 3 318 ILE . 30426 1 4 319 CYS . 30426 1 5 320 ASP . 30426 1 6 321 GLY . 30426 1 7 322 ASN . 30426 1 8 323 PHE . 30426 1 9 324 ASP . 30426 1 10 325 THR . 30426 1 11 326 VAL . 30426 1 12 327 ALA . 30426 1 13 328 MET . 30426 1 14 329 LEU . 30426 1 15 330 ARG . 30426 1 16 331 GLY . 30426 1 17 332 GLU . 30426 1 18 333 MET . 30426 1 19 334 PHE . 30426 1 20 335 VAL . 30426 1 21 336 PHE . 30426 1 22 337 LYS . 30426 1 23 338 GLU . 30426 1 24 339 ARG . 30426 1 25 340 TRP . 30426 1 26 341 PHE . 30426 1 27 342 TRP . 30426 1 28 343 ARG . 30426 1 29 344 VAL . 30426 1 30 345 ARG . 30426 1 31 346 ASN . 30426 1 32 347 ASN . 30426 1 33 348 GLN . 30426 1 34 349 VAL . 30426 1 35 350 MET . 30426 1 36 351 ASP . 30426 1 37 352 GLY . 30426 1 38 353 TYR . 30426 1 39 354 PRO . 30426 1 40 355 MET . 30426 1 41 356 PRO . 30426 1 42 357 ILE . 30426 1 43 358 GLY . 30426 1 44 359 GLN . 30426 1 45 360 PHE . 30426 1 46 361 TRP . 30426 1 47 362 ARG . 30426 1 48 363 GLY . 30426 1 49 364 LEU . 30426 1 50 365 PRO . 30426 1 51 366 ALA . 30426 1 52 367 SER . 30426 1 53 368 ILE . 30426 1 54 369 ASN . 30426 1 55 370 THR . 30426 1 56 371 ALA . 30426 1 57 372 TYR . 30426 1 58 373 GLU . 30426 1 59 374 ARG . 30426 1 60 375 LYS . 30426 1 61 376 ASP . 30426 1 62 377 GLY . 30426 1 63 378 LYS . 30426 1 64 379 PHE . 30426 1 65 380 VAL . 30426 1 66 381 PHE . 30426 1 67 382 PHE . 30426 1 68 383 LYS . 30426 1 69 384 GLY . 30426 1 70 385 ASP . 30426 1 71 386 LYS . 30426 1 72 387 HIS . 30426 1 73 388 TRP . 30426 1 74 389 VAL . 30426 1 75 390 PHE . 30426 1 76 391 ASP . 30426 1 77 392 GLU . 30426 1 78 393 ALA . 30426 1 79 394 SER . 30426 1 80 395 LEU . 30426 1 81 396 GLU . 30426 1 82 397 PRO . 30426 1 83 398 GLY . 30426 1 84 399 TYR . 30426 1 85 400 PRO . 30426 1 86 401 LYS . 30426 1 87 402 HIS . 30426 1 88 403 ILE . 30426 1 89 404 LYS . 30426 1 90 405 GLU . 30426 1 91 406 LEU . 30426 1 92 407 GLY . 30426 1 93 408 ARG . 30426 1 94 409 GLY . 30426 1 95 410 LEU . 30426 1 96 411 PRO . 30426 1 97 412 THR . 30426 1 98 413 ASP . 30426 1 99 414 LYS . 30426 1 100 415 ILE . 30426 1 101 416 ASP . 30426 1 102 417 ALA . 30426 1 103 418 ALA . 30426 1 104 419 LEU . 30426 1 105 420 PHE . 30426 1 106 421 TRP . 30426 1 107 422 MET . 30426 1 108 423 PRO . 30426 1 109 424 ASN . 30426 1 110 425 GLY . 30426 1 111 426 LYS . 30426 1 112 427 THR . 30426 1 113 428 TYR . 30426 1 114 429 PHE . 30426 1 115 430 PHE . 30426 1 116 431 ARG . 30426 1 117 432 GLY . 30426 1 118 433 ASN . 30426 1 119 434 LYS . 30426 1 120 435 TYR . 30426 1 121 436 TYR . 30426 1 122 437 ARG . 30426 1 123 438 PHE . 30426 1 124 439 ASN . 30426 1 125 440 GLU . 30426 1 126 441 GLU . 30426 1 127 442 LEU . 30426 1 128 443 ARG . 30426 1 129 444 ALA . 30426 1 130 445 VAL . 30426 1 131 446 ASP . 30426 1 132 447 SER . 30426 1 133 448 GLU . 30426 1 134 449 TYR . 30426 1 135 450 PRO . 30426 1 136 451 LYS . 30426 1 137 452 ASN . 30426 1 138 453 ILE . 30426 1 139 454 LYS . 30426 1 140 455 VAL . 30426 1 141 456 TRP . 30426 1 142 457 GLU . 30426 1 143 458 GLY . 30426 1 144 459 ILE . 30426 1 145 460 PRO . 30426 1 146 461 GLU . 30426 1 147 462 SER . 30426 1 148 463 PRO . 30426 1 149 464 ARG . 30426 1 150 465 GLY . 30426 1 151 466 SER . 30426 1 152 467 PHE . 30426 1 153 468 MET . 30426 1 154 469 GLY . 30426 1 155 470 SER . 30426 1 156 471 ASP . 30426 1 157 472 GLU . 30426 1 158 473 VAL . 30426 1 159 474 PHE . 30426 1 160 475 THR . 30426 1 161 476 TYR . 30426 1 162 477 PHE . 30426 1 163 478 TYR . 30426 1 164 479 LYS . 30426 1 165 480 GLY . 30426 1 166 481 ASN . 30426 1 167 482 LYS . 30426 1 168 483 TYR . 30426 1 169 484 TRP . 30426 1 170 485 LYS . 30426 1 171 486 PHE . 30426 1 172 487 ASN . 30426 1 173 488 ASN . 30426 1 174 489 GLN . 30426 1 175 490 LYS . 30426 1 176 491 LEU . 30426 1 177 492 LYS . 30426 1 178 493 VAL . 30426 1 179 494 GLU . 30426 1 180 495 PRO . 30426 1 181 496 GLY . 30426 1 182 497 TYR . 30426 1 183 498 PRO . 30426 1 184 499 LYS . 30426 1 185 500 SER . 30426 1 186 501 ALA . 30426 1 187 502 LEU . 30426 1 188 503 ARG . 30426 1 189 504 ASP . 30426 1 190 505 TRP . 30426 1 191 506 MET . 30426 1 192 507 GLY . 30426 1 193 508 CYS . 30426 1 194 509 PRO . 30426 1 195 510 SER . 30426 1 196 511 GLY . 30426 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 . PRO 1 1 30426 1 . ASN 2 2 30426 1 . ILE 3 3 30426 1 . CYS 4 4 30426 1 . ASP 5 5 30426 1 . GLY 6 6 30426 1 . ASN 7 7 30426 1 . PHE 8 8 30426 1 . ASP 9 9 30426 1 . THR 10 10 30426 1 . VAL 11 11 30426 1 . ALA 12 12 30426 1 . MET 13 13 30426 1 . LEU 14 14 30426 1 . ARG 15 15 30426 1 . GLY 16 16 30426 1 . GLU 17 17 30426 1 . MET 18 18 30426 1 . PHE 19 19 30426 1 . VAL 20 20 30426 1 . PHE 21 21 30426 1 . LYS 22 22 30426 1 . GLU 23 23 30426 1 . ARG 24 24 30426 1 . TRP 25 25 30426 1 . PHE 26 26 30426 1 . TRP 27 27 30426 1 . ARG 28 28 30426 1 . VAL 29 29 30426 1 . ARG 30 30 30426 1 . ASN 31 31 30426 1 . ASN 32 32 30426 1 . GLN 33 33 30426 1 . VAL 34 34 30426 1 . MET 35 35 30426 1 . ASP 36 36 30426 1 . GLY 37 37 30426 1 . TYR 38 38 30426 1 . PRO 39 39 30426 1 . MET 40 40 30426 1 . PRO 41 41 30426 1 . ILE 42 42 30426 1 . GLY 43 43 30426 1 . GLN 44 44 30426 1 . PHE 45 45 30426 1 . TRP 46 46 30426 1 . ARG 47 47 30426 1 . GLY 48 48 30426 1 . LEU 49 49 30426 1 . PRO 50 50 30426 1 . ALA 51 51 30426 1 . SER 52 52 30426 1 . ILE 53 53 30426 1 . ASN 54 54 30426 1 . THR 55 55 30426 1 . ALA 56 56 30426 1 . TYR 57 57 30426 1 . GLU 58 58 30426 1 . ARG 59 59 30426 1 . LYS 60 60 30426 1 . ASP 61 61 30426 1 . GLY 62 62 30426 1 . LYS 63 63 30426 1 . PHE 64 64 30426 1 . VAL 65 65 30426 1 . PHE 66 66 30426 1 . PHE 67 67 30426 1 . LYS 68 68 30426 1 . GLY 69 69 30426 1 . ASP 70 70 30426 1 . LYS 71 71 30426 1 . HIS 72 72 30426 1 . TRP 73 73 30426 1 . VAL 74 74 30426 1 . PHE 75 75 30426 1 . ASP 76 76 30426 1 . GLU 77 77 30426 1 . ALA 78 78 30426 1 . SER 79 79 30426 1 . LEU 80 80 30426 1 . GLU 81 81 30426 1 . PRO 82 82 30426 1 . GLY 83 83 30426 1 . TYR 84 84 30426 1 . PRO 85 85 30426 1 . LYS 86 86 30426 1 . HIS 87 87 30426 1 . ILE 88 88 30426 1 . LYS 89 89 30426 1 . GLU 90 90 30426 1 . LEU 91 91 30426 1 . GLY 92 92 30426 1 . ARG 93 93 30426 1 . GLY 94 94 30426 1 . LEU 95 95 30426 1 . PRO 96 96 30426 1 . THR 97 97 30426 1 . ASP 98 98 30426 1 . LYS 99 99 30426 1 . ILE 100 100 30426 1 . ASP 101 101 30426 1 . ALA 102 102 30426 1 . ALA 103 103 30426 1 . LEU 104 104 30426 1 . PHE 105 105 30426 1 . TRP 106 106 30426 1 . MET 107 107 30426 1 . PRO 108 108 30426 1 . ASN 109 109 30426 1 . GLY 110 110 30426 1 . LYS 111 111 30426 1 . THR 112 112 30426 1 . TYR 113 113 30426 1 . PHE 114 114 30426 1 . PHE 115 115 30426 1 . ARG 116 116 30426 1 . GLY 117 117 30426 1 . ASN 118 118 30426 1 . LYS 119 119 30426 1 . TYR 120 120 30426 1 . TYR 121 121 30426 1 . ARG 122 122 30426 1 . PHE 123 123 30426 1 . ASN 124 124 30426 1 . GLU 125 125 30426 1 . GLU 126 126 30426 1 . LEU 127 127 30426 1 . ARG 128 128 30426 1 . ALA 129 129 30426 1 . VAL 130 130 30426 1 . ASP 131 131 30426 1 . SER 132 132 30426 1 . GLU 133 133 30426 1 . TYR 134 134 30426 1 . PRO 135 135 30426 1 . LYS 136 136 30426 1 . ASN 137 137 30426 1 . ILE 138 138 30426 1 . LYS 139 139 30426 1 . VAL 140 140 30426 1 . TRP 141 141 30426 1 . GLU 142 142 30426 1 . GLY 143 143 30426 1 . ILE 144 144 30426 1 . PRO 145 145 30426 1 . GLU 146 146 30426 1 . SER 147 147 30426 1 . PRO 148 148 30426 1 . ARG 149 149 30426 1 . GLY 150 150 30426 1 . SER 151 151 30426 1 . PHE 152 152 30426 1 . MET 153 153 30426 1 . GLY 154 154 30426 1 . SER 155 155 30426 1 . ASP 156 156 30426 1 . GLU 157 157 30426 1 . VAL 158 158 30426 1 . PHE 159 159 30426 1 . THR 160 160 30426 1 . TYR 161 161 30426 1 . PHE 162 162 30426 1 . TYR 163 163 30426 1 . LYS 164 164 30426 1 . GLY 165 165 30426 1 . ASN 166 166 30426 1 . LYS 167 167 30426 1 . TYR 168 168 30426 1 . TRP 169 169 30426 1 . LYS 170 170 30426 1 . PHE 171 171 30426 1 . ASN 172 172 30426 1 . ASN 173 173 30426 1 . GLN 174 174 30426 1 . LYS 175 175 30426 1 . LEU 176 176 30426 1 . LYS 177 177 30426 1 . VAL 178 178 30426 1 . GLU 179 179 30426 1 . PRO 180 180 30426 1 . GLY 181 181 30426 1 . TYR 182 182 30426 1 . PRO 183 183 30426 1 . LYS 184 184 30426 1 . SER 185 185 30426 1 . ALA 186 186 30426 1 . LEU 187 187 30426 1 . ARG 188 188 30426 1 . ASP 189 189 30426 1 . TRP 190 190 30426 1 . MET 191 191 30426 1 . GLY 192 192 30426 1 . CYS 193 193 30426 1 . PRO 194 194 30426 1 . SER 195 195 30426 1 . GLY 196 196 30426 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30426 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B,C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; STFSKLREQLGPVTQEFWDN LEKETEGLRQEMSKDLEEVK AKVQPYLDDFQKKWQEEMEL YRQKVEPYLDDFQKKWQEEM ELYRQKVEPLRAELQEGARQ KLHELQEKLSPLGEEMRDRA RAHVDALRTHLAPYSDELRQ RLAARLEALKENGGARLAEY HAKATEHLSTLSEKAKPALE DLRQGLLPVLESFKVSFLSA LEEYTKKLNTQ ; _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 211 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment 'residues 79-267' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24912.156 _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 na 30426 2 'Apolipoprotein A1' na 30426 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SER . 30426 2 2 . THR . 30426 2 3 . PHE . 30426 2 4 . SER . 30426 2 5 . LYS . 30426 2 6 . LEU . 30426 2 7 . ARG . 30426 2 8 . GLU . 30426 2 9 . GLN . 30426 2 10 . LEU . 30426 2 11 . GLY . 30426 2 12 . PRO . 30426 2 13 . VAL . 30426 2 14 . THR . 30426 2 15 . GLN . 30426 2 16 . GLU . 30426 2 17 . PHE . 30426 2 18 . TRP . 30426 2 19 . ASP . 30426 2 20 . ASN . 30426 2 21 . LEU . 30426 2 22 . GLU . 30426 2 23 . LYS . 30426 2 24 . GLU . 30426 2 25 . THR . 30426 2 26 . GLU . 30426 2 27 . GLY . 30426 2 28 . LEU . 30426 2 29 . ARG . 30426 2 30 . GLN . 30426 2 31 . GLU . 30426 2 32 . MET . 30426 2 33 . SER . 30426 2 34 . LYS . 30426 2 35 . ASP . 30426 2 36 . LEU . 30426 2 37 . GLU . 30426 2 38 . GLU . 30426 2 39 . VAL . 30426 2 40 . LYS . 30426 2 41 . ALA . 30426 2 42 . LYS . 30426 2 43 . VAL . 30426 2 44 . GLN . 30426 2 45 . PRO . 30426 2 46 . TYR . 30426 2 47 . LEU . 30426 2 48 . ASP . 30426 2 49 . ASP . 30426 2 50 . PHE . 30426 2 51 . GLN . 30426 2 52 . LYS . 30426 2 53 . LYS . 30426 2 54 . TRP . 30426 2 55 . GLN . 30426 2 56 . GLU . 30426 2 57 . GLU . 30426 2 58 . MET . 30426 2 59 . GLU . 30426 2 60 . LEU . 30426 2 61 . TYR . 30426 2 62 . ARG . 30426 2 63 . GLN . 30426 2 64 . LYS . 30426 2 65 . VAL . 30426 2 66 . GLU . 30426 2 67 . PRO . 30426 2 68 . TYR . 30426 2 69 . LEU . 30426 2 70 . ASP . 30426 2 71 . ASP . 30426 2 72 . PHE . 30426 2 73 . GLN . 30426 2 74 . LYS . 30426 2 75 . LYS . 30426 2 76 . TRP . 30426 2 77 . GLN . 30426 2 78 . GLU . 30426 2 79 . GLU . 30426 2 80 . MET . 30426 2 81 . GLU . 30426 2 82 . LEU . 30426 2 83 . TYR . 30426 2 84 . ARG . 30426 2 85 . GLN . 30426 2 86 . LYS . 30426 2 87 . VAL . 30426 2 88 . GLU . 30426 2 89 . PRO . 30426 2 90 . LEU . 30426 2 91 . ARG . 30426 2 92 . ALA . 30426 2 93 . GLU . 30426 2 94 . LEU . 30426 2 95 . GLN . 30426 2 96 . GLU . 30426 2 97 . GLY . 30426 2 98 . ALA . 30426 2 99 . ARG . 30426 2 100 . GLN . 30426 2 101 . LYS . 30426 2 102 . LEU . 30426 2 103 . HIS . 30426 2 104 . GLU . 30426 2 105 . LEU . 30426 2 106 . GLN . 30426 2 107 . GLU . 30426 2 108 . LYS . 30426 2 109 . LEU . 30426 2 110 . SER . 30426 2 111 . PRO . 30426 2 112 . LEU . 30426 2 113 . GLY . 30426 2 114 . GLU . 30426 2 115 . GLU . 30426 2 116 . MET . 30426 2 117 . ARG . 30426 2 118 . ASP . 30426 2 119 . ARG . 30426 2 120 . ALA . 30426 2 121 . ARG . 30426 2 122 . ALA . 30426 2 123 . HIS . 30426 2 124 . VAL . 30426 2 125 . ASP . 30426 2 126 . ALA . 30426 2 127 . LEU . 30426 2 128 . ARG . 30426 2 129 . THR . 30426 2 130 . HIS . 30426 2 131 . LEU . 30426 2 132 . ALA . 30426 2 133 . PRO . 30426 2 134 . TYR . 30426 2 135 . SER . 30426 2 136 . ASP . 30426 2 137 . GLU . 30426 2 138 . LEU . 30426 2 139 . ARG . 30426 2 140 . GLN . 30426 2 141 . ARG . 30426 2 142 . LEU . 30426 2 143 . ALA . 30426 2 144 . ALA . 30426 2 145 . ARG . 30426 2 146 . LEU . 30426 2 147 . GLU . 30426 2 148 . ALA . 30426 2 149 . LEU . 30426 2 150 . LYS . 30426 2 151 . GLU . 30426 2 152 . ASN . 30426 2 153 . GLY . 30426 2 154 . GLY . 30426 2 155 . ALA . 30426 2 156 . ARG . 30426 2 157 . LEU . 30426 2 158 . ALA . 30426 2 159 . GLU . 30426 2 160 . TYR . 30426 2 161 . HIS . 30426 2 162 . ALA . 30426 2 163 . LYS . 30426 2 164 . ALA . 30426 2 165 . THR . 30426 2 166 . GLU . 30426 2 167 . HIS . 30426 2 168 . LEU . 30426 2 169 . SER . 30426 2 170 . THR . 30426 2 171 . LEU . 30426 2 172 . SER . 30426 2 173 . GLU . 30426 2 174 . LYS . 30426 2 175 . ALA . 30426 2 176 . LYS . 30426 2 177 . PRO . 30426 2 178 . ALA . 30426 2 179 . LEU . 30426 2 180 . GLU . 30426 2 181 . ASP . 30426 2 182 . LEU . 30426 2 183 . ARG . 30426 2 184 . GLN . 30426 2 185 . GLY . 30426 2 186 . LEU . 30426 2 187 . LEU . 30426 2 188 . PRO . 30426 2 189 . VAL . 30426 2 190 . LEU . 30426 2 191 . GLU . 30426 2 192 . SER . 30426 2 193 . PHE . 30426 2 194 . LYS . 30426 2 195 . VAL . 30426 2 196 . SER . 30426 2 197 . PHE . 30426 2 198 . LEU . 30426 2 199 . SER . 30426 2 200 . ALA . 30426 2 201 . LEU . 30426 2 202 . GLU . 30426 2 203 . GLU . 30426 2 204 . TYR . 30426 2 205 . THR . 30426 2 206 . LYS . 30426 2 207 . LYS . 30426 2 208 . LEU . 30426 2 209 . ASN . 30426 2 210 . THR . 30426 2 211 . GLN . 30426 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 30426 2 . THR 2 2 30426 2 . PHE 3 3 30426 2 . SER 4 4 30426 2 . LYS 5 5 30426 2 . LEU 6 6 30426 2 . ARG 7 7 30426 2 . GLU 8 8 30426 2 . GLN 9 9 30426 2 . LEU 10 10 30426 2 . GLY 11 11 30426 2 . PRO 12 12 30426 2 . VAL 13 13 30426 2 . THR 14 14 30426 2 . GLN 15 15 30426 2 . GLU 16 16 30426 2 . PHE 17 17 30426 2 . TRP 18 18 30426 2 . ASP 19 19 30426 2 . ASN 20 20 30426 2 . LEU 21 21 30426 2 . GLU 22 22 30426 2 . LYS 23 23 30426 2 . GLU 24 24 30426 2 . THR 25 25 30426 2 . GLU 26 26 30426 2 . GLY 27 27 30426 2 . LEU 28 28 30426 2 . ARG 29 29 30426 2 . GLN 30 30 30426 2 . GLU 31 31 30426 2 . MET 32 32 30426 2 . SER 33 33 30426 2 . LYS 34 34 30426 2 . ASP 35 35 30426 2 . LEU 36 36 30426 2 . GLU 37 37 30426 2 . GLU 38 38 30426 2 . VAL 39 39 30426 2 . LYS 40 40 30426 2 . ALA 41 41 30426 2 . LYS 42 42 30426 2 . VAL 43 43 30426 2 . GLN 44 44 30426 2 . PRO 45 45 30426 2 . TYR 46 46 30426 2 . LEU 47 47 30426 2 . ASP 48 48 30426 2 . ASP 49 49 30426 2 . PHE 50 50 30426 2 . GLN 51 51 30426 2 . LYS 52 52 30426 2 . LYS 53 53 30426 2 . TRP 54 54 30426 2 . GLN 55 55 30426 2 . GLU 56 56 30426 2 . GLU 57 57 30426 2 . MET 58 58 30426 2 . GLU 59 59 30426 2 . LEU 60 60 30426 2 . TYR 61 61 30426 2 . ARG 62 62 30426 2 . GLN 63 63 30426 2 . LYS 64 64 30426 2 . VAL 65 65 30426 2 . GLU 66 66 30426 2 . PRO 67 67 30426 2 . TYR 68 68 30426 2 . LEU 69 69 30426 2 . ASP 70 70 30426 2 . ASP 71 71 30426 2 . PHE 72 72 30426 2 . GLN 73 73 30426 2 . LYS 74 74 30426 2 . LYS 75 75 30426 2 . TRP 76 76 30426 2 . GLN 77 77 30426 2 . GLU 78 78 30426 2 . GLU 79 79 30426 2 . MET 80 80 30426 2 . GLU 81 81 30426 2 . LEU 82 82 30426 2 . TYR 83 83 30426 2 . ARG 84 84 30426 2 . GLN 85 85 30426 2 . LYS 86 86 30426 2 . VAL 87 87 30426 2 . GLU 88 88 30426 2 . PRO 89 89 30426 2 . LEU 90 90 30426 2 . ARG 91 91 30426 2 . ALA 92 92 30426 2 . GLU 93 93 30426 2 . LEU 94 94 30426 2 . GLN 95 95 30426 2 . GLU 96 96 30426 2 . GLY 97 97 30426 2 . ALA 98 98 30426 2 . ARG 99 99 30426 2 . GLN 100 100 30426 2 . LYS 101 101 30426 2 . LEU 102 102 30426 2 . HIS 103 103 30426 2 . GLU 104 104 30426 2 . LEU 105 105 30426 2 . GLN 106 106 30426 2 . GLU 107 107 30426 2 . LYS 108 108 30426 2 . LEU 109 109 30426 2 . SER 110 110 30426 2 . PRO 111 111 30426 2 . LEU 112 112 30426 2 . GLY 113 113 30426 2 . GLU 114 114 30426 2 . GLU 115 115 30426 2 . MET 116 116 30426 2 . ARG 117 117 30426 2 . ASP 118 118 30426 2 . ARG 119 119 30426 2 . ALA 120 120 30426 2 . ARG 121 121 30426 2 . ALA 122 122 30426 2 . HIS 123 123 30426 2 . VAL 124 124 30426 2 . ASP 125 125 30426 2 . ALA 126 126 30426 2 . LEU 127 127 30426 2 . ARG 128 128 30426 2 . THR 129 129 30426 2 . HIS 130 130 30426 2 . LEU 131 131 30426 2 . ALA 132 132 30426 2 . PRO 133 133 30426 2 . TYR 134 134 30426 2 . SER 135 135 30426 2 . ASP 136 136 30426 2 . GLU 137 137 30426 2 . LEU 138 138 30426 2 . ARG 139 139 30426 2 . GLN 140 140 30426 2 . ARG 141 141 30426 2 . LEU 142 142 30426 2 . ALA 143 143 30426 2 . ALA 144 144 30426 2 . ARG 145 145 30426 2 . LEU 146 146 30426 2 . GLU 147 147 30426 2 . ALA 148 148 30426 2 . LEU 149 149 30426 2 . LYS 150 150 30426 2 . GLU 151 151 30426 2 . ASN 152 152 30426 2 . GLY 153 153 30426 2 . GLY 154 154 30426 2 . ALA 155 155 30426 2 . ARG 156 156 30426 2 . LEU 157 157 30426 2 . ALA 158 158 30426 2 . GLU 159 159 30426 2 . TYR 160 160 30426 2 . HIS 161 161 30426 2 . ALA 162 162 30426 2 . LYS 163 163 30426 2 . ALA 164 164 30426 2 . THR 165 165 30426 2 . GLU 166 166 30426 2 . HIS 167 167 30426 2 . LEU 168 168 30426 2 . SER 169 169 30426 2 . THR 170 170 30426 2 . LEU 171 171 30426 2 . SER 172 172 30426 2 . GLU 173 173 30426 2 . LYS 174 174 30426 2 . ALA 175 175 30426 2 . LYS 176 176 30426 2 . PRO 177 177 30426 2 . ALA 178 178 30426 2 . LEU 179 179 30426 2 . GLU 180 180 30426 2 . ASP 181 181 30426 2 . LEU 182 182 30426 2 . ARG 183 183 30426 2 . GLN 184 184 30426 2 . GLY 185 185 30426 2 . LEU 186 186 30426 2 . LEU 187 187 30426 2 . PRO 188 188 30426 2 . VAL 189 189 30426 2 . LEU 190 190 30426 2 . GLU 191 191 30426 2 . SER 192 192 30426 2 . PHE 193 193 30426 2 . LYS 194 194 30426 2 . VAL 195 195 30426 2 . SER 196 196 30426 2 . PHE 197 197 30426 2 . LEU 198 198 30426 2 . SER 199 199 30426 2 . ALA 200 200 30426 2 . LEU 201 201 30426 2 . GLU 202 202 30426 2 . GLU 203 203 30426 2 . TYR 204 204 30426 2 . THR 205 205 30426 2 . LYS 206 206 30426 2 . LYS 207 207 30426 2 . LEU 208 208 30426 2 . ASN 209 209 30426 2 . THR 210 210 30426 2 . GLN 211 211 30426 2 stop_ save_ save_entity_PX4 _Entity.Sf_category entity _Entity.Sf_framecode entity_PX4 _Entity.Entry_ID 30426 _Entity.ID 3 _Entity.BMRB_code PX4 _Entity.Name entity_PX4 _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 PX4 _Entity.Nonpolymer_comp_label $chem_comp_PX4 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 678.940 _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-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE BMRB 30426 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE BMRB 30426 3 PX4 'Three letter code' 30426 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 PX4 $chem_comp_PX4 30426 3 stop_ save_ save_entity_NA _Entity.Sf_category entity _Entity.Sf_framecode entity_NA _Entity.Entry_ID 30426 _Entity.ID 4 _Entity.BMRB_code NA _Entity.Name entity_NA _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 NA _Entity.Nonpolymer_comp_label $chem_comp_NA _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 22.990 _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 'SODIUM ION' BMRB 30426 4 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'SODIUM ION' BMRB 30426 4 NA 'Three letter code' 30426 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 NA $chem_comp_NA 30426 4 stop_ save_ save_entity_CL _Entity.Sf_category entity _Entity.Sf_framecode entity_CL _Entity.Entry_ID 30426 _Entity.ID 5 _Entity.BMRB_code CL _Entity.Name entity_CL _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 CL _Entity.Nonpolymer_comp_label $chem_comp_CL _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 35.453 _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 'CHLORIDE ION' BMRB 30426 5 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CHLORIDE ION' BMRB 30426 5 CL 'Three letter code' 30426 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 CL $chem_comp_CL 30426 5 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 30426 _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 . . . . . . . . . . . MMP14 . 30426 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . APOA1 . 30426 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 30426 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30426 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30426 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PX4 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PX4 _Chem_comp.Entry_ID 30426 _Chem_comp.ID PX4 _Chem_comp.Provenance PDB _Chem_comp.Name 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PX4 _Chem_comp.PDB_code PX4 _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 PX4 _Chem_comp.Number_atoms_all 119 _Chem_comp.Number_atoms_nh 46 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/t34-/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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C36 H73 N O8 P' _Chem_comp.Formula_weight 678.940 _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 1TAO _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 CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC SMILES 'OpenEye OEToolkits' 1.5.0 30426 PX4 CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC SMILES_CANONICAL CACTVS 3.341 30426 PX4 CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30426 PX4 CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC SMILES CACTVS 3.341 30426 PX4 CITHEXJVPOWHKC-UUWRZZSWSA-O InChIKey InChI 1.03 30426 PX4 ; InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1 ; InChI InChI 1.03 30426 PX4 O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCC SMILES ACDLabs 10.04 30426 PX4 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 '(4R,7R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-(tetradecanoyloxy)-3,5,9-trioxa-4-phosphatricosan-1-aminium 4-oxide' 'SYSTEMATIC NAME' ACDLabs 10.04 30426 PX4 2-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30426 PX4 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 O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 12.207 . 28.266 . 11.718 . 1.073 -5.182 0.334 1 . 30426 PX4 O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 11.963 . 29.913 . 9.768 . -0.993 -4.490 -0.940 2 . 30426 PX4 P1 P1 P1 P1 . P . . R 0 . . . 1 no no . . . . 11.818 . 28.555 . 10.326 . 0.287 -3.982 -0.398 3 . 30426 PX4 O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 10.294 . 28.140 . 10.121 . 1.189 -3.406 -1.601 4 . 30426 PX4 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 9.763 . 27.966 . 8.816 . 1.316 -4.456 -2.562 5 . 30426 PX4 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 10.043 . 29.184 . 7.887 . 2.166 -3.971 -3.738 6 . 30426 PX4 N1 N1 N1 N1 . N . . N 1 . . . 1 no no . . . . 9.308 . 29.224 . 6.566 . 3.543 -3.735 -3.283 7 . 30426 PX4 C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 8.318 . 28.112 . 6.460 . 4.058 -4.949 -2.634 8 . 30426 PX4 C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 10.311 . 29.072 . 5.469 . 4.389 -3.399 -4.435 9 . 30426 PX4 C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 8.609 . 30.532 . 6.382 . 3.558 -2.623 -2.323 10 . 30426 PX4 O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 12.581 . 27.534 . 9.356 . -0.007 -2.807 0.663 11 . 30426 PX4 C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 12.259 . 26.154 . 9.320 . -0.902 -3.346 1.638 12 . 30426 PX4 C7 C7 C7 C7 . C . . R 0 . . . 1 no no . . . . 12.606 . 25.452 . 7.983 . -1.224 -2.274 2.681 13 . 30426 PX4 C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 12.261 . 26.334 . 6.770 . 0.077 -1.737 3.279 14 . 30426 PX4 O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 13.327 . 27.199 . 6.419 . 0.942 -1.265 2.212 15 . 30426 PX4 C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 14.024 . 28.114 . 5.704 . 2.146 -0.747 2.503 16 . 30426 PX4 O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 14.620 . 27.875 . 6.779 . 2.510 -0.675 3.653 17 . 30426 PX4 C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 14.608 . 29.148 . 4.739 . 3.043 -0.257 1.396 18 . 30426 PX4 C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 16.133 . 29.010 . 4.561 . 4.344 0.280 1.994 19 . 30426 PX4 C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 16.875 . 30.293 . 4.123 . 5.255 0.777 0.870 20 . 30426 PX4 C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . 17.556 . 30.246 . 2.739 . 6.557 1.314 1.468 21 . 30426 PX4 C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . 17.813 . 31.635 . 2.120 . 7.468 1.812 0.344 22 . 30426 PX4 C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 17.045 . 31.823 . 0.796 . 8.769 2.349 0.942 23 . 30426 PX4 C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 16.415 . 33.220 . 0.625 . 9.680 2.846 -0.182 24 . 30426 PX4 C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . 17.344 . 34.378 . 0.192 . 10.982 3.384 0.416 25 . 30426 PX4 C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . 18.633 . 34.581 . 1.020 . 11.893 3.881 -0.709 26 . 30426 PX4 C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 18.816 . 36.003 . 1.597 . 13.194 4.418 -0.110 27 . 30426 PX4 C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 20.275 . 36.505 . 1.577 . 14.105 4.916 -1.235 28 . 30426 PX4 C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 20.835 . 36.851 . 2.973 . 15.407 5.453 -0.637 29 . 30426 PX4 C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . 22.230 . 36.252 . 3.199 . 16.318 5.950 -1.761 30 . 30426 PX4 O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 13.970 . 25.051 . 7.945 . -1.952 -1.187 2.050 31 . 30426 PX4 C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . 14.954 . 24.647 . 7.103 . -3.293 -1.219 1.997 32 . 30426 PX4 O8 O8 O8 O8 . O . . N 0 . . . 1 no no . . . . 15.364 . 25.009 . 8.229 . -3.894 -2.152 2.474 33 . 30426 PX4 C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . 15.795 . 23.647 . 6.310 . -4.048 -0.091 1.342 34 . 30426 PX4 C25 C25 C25 C25 . C . . N 0 . . . 1 no no . . . . 15.395 . 23.576 . 4.826 . -5.550 -0.372 1.416 35 . 30426 PX4 C26 C26 C26 C26 . C . . N 0 . . . 1 no no . . . . 15.712 . 22.230 . 4.142 . -6.316 0.773 0.751 36 . 30426 PX4 C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . 15.216 . 22.151 . 2.683 . -7.818 0.492 0.825 37 . 30426 PX4 C28 C28 C28 C28 . C . . N 0 . . . 1 no no . . . . 14.087 . 21.126 . 2.447 . -8.585 1.638 0.160 38 . 30426 PX4 C29 C29 C29 C29 . C . . N 0 . . . 1 no no . . . . 12.710 . 21.805 . 2.305 . -10.087 1.357 0.234 39 . 30426 PX4 C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . 11.511 . 20.874 . 2.585 . -10.853 2.502 -0.431 40 . 30426 PX4 C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . 11.847 . 19.432 . 3.036 . -12.355 2.221 -0.357 41 . 30426 PX4 C32 C32 C32 C32 . C . . N 0 . . . 1 no no . . . . 11.922 . 19.191 . 4.558 . -13.122 3.366 -1.022 42 . 30426 PX4 C33 C33 C33 C33 . C . . N 0 . . . 1 no no . . . . 12.755 . 20.235 . 5.331 . -14.624 3.085 -0.948 43 . 30426 PX4 C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . 12.187 . 20.579 . 6.723 . -15.390 4.230 -1.612 44 . 30426 PX4 C35 C35 C35 C35 . C . . N 0 . . . 1 no no . . . . 11.625 . 22.010 . 6.843 . -16.892 3.949 -1.538 45 . 30426 PX4 C36 C36 C36 C36 . C . . N 0 . . . 1 no no . . . . 10.776 . 22.397 . 5.622 . -17.659 5.095 -2.203 46 . 30426 PX4 H1P H1P H1P H1P . H . . N 0 . . . 1 no no . . . . 12.113 . 27.391 . 12.077 . 1.899 -4.810 0.672 47 . 30426 PX4 H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 8.690 . 27.776 . 8.854 . 1.796 -5.317 -2.097 48 . 30426 PX4 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 10.243 . 27.089 . 8.384 . 0.327 -4.741 -2.921 49 . 30426 PX4 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 11.118 . 29.209 . 7.697 . 2.167 -4.728 -4.522 50 . 30426 PX4 H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 9.801 . 30.090 . 8.447 . 1.749 -3.043 -4.129 51 . 30426 PX4 H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 7.398 . 28.370 . 6.988 . 4.047 -5.774 -3.346 52 . 30426 PX4 H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 8.721 . 27.195 . 6.895 . 5.080 -4.774 -2.296 53 . 30426 PX4 H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 8.074 . 27.913 . 5.414 . 3.430 -5.198 -1.779 54 . 30426 PX4 H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 9.931 . 29.503 . 4.541 . 5.410 -3.224 -4.097 55 . 30426 PX4 H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 10.528 . 28.016 . 5.295 . 4.378 -4.224 -5.147 56 . 30426 PX4 H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 11.242 . 29.577 . 5.728 . 4.006 -2.499 -4.916 57 . 30426 PX4 H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 8.557 . 31.077 . 7.325 . 3.096 -2.943 -1.389 58 . 30426 PX4 H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 7.590 . 30.373 . 6.023 . 4.587 -2.320 -2.134 59 . 30426 PX4 H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 9.141 . 31.148 . 5.653 . 3.001 -1.781 -2.734 60 . 30426 PX4 H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 12.751 . 25.628 . 10.141 . -0.436 -4.201 2.127 61 . 30426 PX4 H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 11.186 . 26.074 . 9.490 . -1.823 -3.665 1.148 62 . 30426 PX4 H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 11.997 . 24.551 . 7.908 . -1.835 -2.709 3.472 63 . 30426 PX4 H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . 11.381 . 26.935 . 7.000 . 0.580 -2.533 3.829 64 . 30426 PX4 H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . 12.029 . 25.695 . 5.917 . -0.147 -0.913 3.957 65 . 30426 PX4 H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 14.136 . 28.985 . 3.769 . 2.540 0.538 0.846 66 . 30426 PX4 H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 14.346 . 30.156 . 5.062 . 3.267 -1.081 0.718 67 . 30426 PX4 H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 16.328 . 28.220 . 3.834 . 4.847 -0.516 2.544 68 . 30426 PX4 H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 16.557 . 28.673 . 5.508 . 4.120 1.104 2.671 69 . 30426 PX4 H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . 16.171 . 31.124 . 4.118 . 4.752 1.573 0.320 70 . 30426 PX4 H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . 17.635 . 30.525 . 4.872 . 5.479 -0.047 0.192 71 . 30426 PX4 H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . 16.905 . 29.686 . 2.064 . 7.060 0.519 2.017 72 . 30426 PX4 H26 H26 H26 H26 . H . . N 0 . . . 1 no no . . . . 18.496 . 29.700 . 2.814 . 6.333 2.138 2.145 73 . 30426 PX4 H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . 17.505 . 32.409 . 2.827 . 6.965 2.608 -0.206 74 . 30426 PX4 H28 H28 H28 H28 . H . . N 0 . . . 1 no no . . . . 18.879 . 31.746 . 1.933 . 7.692 0.988 -0.334 75 . 30426 PX4 H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . 16.241 . 31.086 . 0.757 . 9.272 1.553 1.491 76 . 30426 PX4 H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . 17.704 . 31.622 . -0.049 . 8.545 3.173 1.619 77 . 30426 PX4 H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . 15.610 . 33.138 . -0.107 . 9.177 3.642 -0.732 78 . 30426 PX4 H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 15.953 . 33.500 . 1.573 . 9.904 2.023 -0.860 79 . 30426 PX4 H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . 16.778 . 35.309 . 0.147 . 11.485 2.588 0.965 80 . 30426 PX4 H34 H34 H34 H34 . H . . N 0 . . . 1 no no . . . . 17.651 . 34.159 . -0.834 . 10.758 4.207 1.093 81 . 30426 PX4 H35 H35 H35 H35 . H . . N 0 . . . 1 no no . . . . 18.665 . 33.843 . 1.823 . 11.390 4.677 -1.258 82 . 30426 PX4 H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . 19.480 . 34.384 . 0.360 . 12.117 3.057 -1.386 83 . 30426 PX4 H37 H37 H37 H37 . H . . N 0 . . . 1 no no . . . . 18.453 . 36.048 . 2.623 . 13.697 3.622 0.439 84 . 30426 PX4 H38 H38 H38 H38 . H . . N 0 . . . 1 no no . . . . 18.219 . 36.698 . 1.007 . 12.970 5.242 0.567 85 . 30426 PX4 H39 H39 H39 H39 . H . . N 0 . . . 1 no no . . . . 20.909 . 35.750 . 1.106 . 13.602 5.711 -1.784 86 . 30426 PX4 H40 H40 H40 H40 . H . . N 0 . . . 1 no no . . . . 20.310 . 37.403 . 0.958 . 14.329 4.092 -1.912 87 . 30426 PX4 H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . 20.166 . 36.464 . 3.743 . 15.910 4.657 -0.087 88 . 30426 PX4 H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . 20.898 . 37.933 . 3.080 . 15.183 6.277 0.041 89 . 30426 PX4 H43 H43 H43 H43 . H . . N 0 . . . 1 no no . . . . 22.433 . 35.481 . 2.455 . 17.245 6.333 -1.335 90 . 30426 PX4 H44 H44 H44 H44 . H . . N 0 . . . 1 no no . . . . 22.279 . 35.805 . 4.192 . 16.542 5.126 -2.438 91 . 30426 PX4 H45 H45 H45 H45 . H . . N 0 . . . 1 no no . . . . 22.991 . 37.032 . 3.126 . 15.815 6.746 -2.310 92 . 30426 PX4 H46 H46 H46 H46 . H . . N 0 . . . 1 no no . . . . 16.834 . 23.971 . 6.371 . -3.827 0.843 1.859 93 . 30426 PX4 H47 H47 H47 H47 . H . . N 0 . . . 1 no no . . . . 15.729 . 22.654 . 6.760 . -3.744 -0.009 0.298 94 . 30426 PX4 H48 H48 H48 H48 . H . . N 0 . . . 1 no no . . . . 15.930 . 24.369 . 4.303 . -5.771 -1.306 0.898 95 . 30426 PX4 H49 H49 H49 H49 . H . . N 0 . . . 1 no no . . . . 14.327 . 23.772 . 4.740 . -5.853 -0.454 2.460 96 . 30426 PX4 H50 H50 H50 H50 . H . . N 0 . . . 1 no no . . . . 16.792 . 22.057 . 4.167 . -6.095 1.707 1.268 97 . 30426 PX4 H51 H51 H51 H51 . H . . N 0 . . . 1 no no . . . . 15.231 . 21.424 . 4.697 . -6.013 0.856 -0.293 98 . 30426 PX4 H52 H52 H52 H52 . H . . N 0 . . . 1 no no . . . . 16.062 . 21.909 . 2.035 . -8.039 -0.441 0.308 99 . 30426 PX4 H53 H53 H53 H53 . H . . N 0 . . . 1 no no . . . . 14.852 . 23.141 . 2.397 . -8.121 0.410 1.869 100 . 30426 PX4 H54 H54 H54 H54 . H . . N 0 . . . 1 no no . . . . 14.299 . 20.568 . 1.534 . -8.364 2.571 0.678 101 . 30426 PX4 H55 H55 H55 H55 . H . . N 0 . . . 1 no no . . . . 14.057 . 20.425 . 3.284 . -8.281 1.720 -0.884 102 . 30426 PX4 H56 H56 H56 H56 . H . . N 0 . . . 1 no no . . . . 12.613 . 22.218 . 1.298 . -10.308 0.423 -0.283 103 . 30426 PX4 H57 H57 H57 H57 . H . . N 0 . . . 1 no no . . . . 12.659 . 22.640 . 3.005 . -10.390 1.274 1.278 104 . 30426 PX4 H58 H58 H58 H58 . H . . N 0 . . . 1 no no . . . . 10.890 . 21.334 . 3.358 . -10.632 3.435 0.087 105 . 30426 PX4 H59 H59 H59 H59 . H . . N 0 . . . 1 no no . . . . 10.902 . 20.823 . 1.683 . -10.550 2.584 -1.474 106 . 30426 PX4 H60 H60 H60 H60 . H . . N 0 . . . 1 no no . . . . 12.802 . 19.146 . 2.590 . -12.576 1.287 -0.874 107 . 30426 PX4 H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 11.093 . 18.759 . 2.624 . -12.659 2.138 0.687 108 . 30426 PX4 H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 10.911 . 19.172 . 4.962 . -12.901 4.300 -0.504 109 . 30426 PX4 H63 H63 H63 H63 . H . . N 0 . . . 1 no no . . . . 12.359 . 18.205 . 4.717 . -12.819 3.449 -2.065 110 . 30426 PX4 H64 H64 H64 H64 . H . . N 0 . . . 1 no no . . . . 12.786 . 21.161 . 4.753 . -14.845 2.152 -1.465 111 . 30426 PX4 H65 H65 H65 H65 . H . . N 0 . . . 1 no no . . . . 13.781 . 19.876 . 5.436 . -14.927 3.003 0.096 112 . 30426 PX4 H66 H66 H66 H66 . H . . N 0 . . . 1 no no . . . . 11.383 . 19.872 . 6.939 . -15.169 5.164 -1.095 113 . 30426 PX4 H67 H67 H67 H67 . H . . N 0 . . . 1 no no . . . . 12.968 . 20.431 . 7.471 . -15.087 4.313 -2.656 114 . 30426 PX4 H68 H68 H68 H68 . H . . N 0 . . . 1 no no . . . . 12.450 . 22.717 . 6.934 . -17.113 3.016 -2.056 115 . 30426 PX4 H69 H69 H69 H69 . H . . N 0 . . . 1 no no . . . . 11.002 . 22.087 . 7.735 . -17.196 3.867 -0.495 116 . 30426 PX4 H70 H70 H70 H70 . H . . N 0 . . . 1 no no . . . . 9.958 . 23.052 . 5.925 . -18.729 4.895 -2.150 117 . 30426 PX4 H71 H71 H71 H71 . H . . N 0 . . . 1 no no . . . . 10.354 . 21.498 . 5.171 . -17.438 6.028 -1.686 118 . 30426 PX4 H72 H72 H72 H72 . H . . N 0 . . . 1 no no . . . . 11.395 . 22.906 . 4.882 . -17.356 5.177 -3.247 119 . 30426 PX4 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 O1 P1 no N 1 . 30426 PX4 2 . SING O1 H1P no N 2 . 30426 PX4 3 . DOUB O2 P1 no N 3 . 30426 PX4 4 . SING P1 O3 no N 4 . 30426 PX4 5 . SING P1 O4 no N 5 . 30426 PX4 6 . SING O3 C1 no N 6 . 30426 PX4 7 . SING C1 C2 no N 7 . 30426 PX4 8 . SING C1 H1 no N 8 . 30426 PX4 9 . SING C1 H2 no N 9 . 30426 PX4 10 . SING C2 N1 no N 10 . 30426 PX4 11 . SING C2 H3 no N 11 . 30426 PX4 12 . SING C2 H4 no N 12 . 30426 PX4 13 . SING N1 C3 no N 13 . 30426 PX4 14 . SING N1 C4 no N 14 . 30426 PX4 15 . SING N1 C5 no N 15 . 30426 PX4 16 . SING C3 H5 no N 16 . 30426 PX4 17 . SING C3 H6 no N 17 . 30426 PX4 18 . SING C3 H7 no N 18 . 30426 PX4 19 . SING C4 H8 no N 19 . 30426 PX4 20 . SING C4 H9 no N 20 . 30426 PX4 21 . SING C4 H10 no N 21 . 30426 PX4 22 . SING C5 H11 no N 22 . 30426 PX4 23 . SING C5 H12 no N 23 . 30426 PX4 24 . SING C5 H13 no N 24 . 30426 PX4 25 . SING O4 C6 no N 25 . 30426 PX4 26 . SING C6 C7 no N 26 . 30426 PX4 27 . SING C6 H14 no N 27 . 30426 PX4 28 . SING C6 H15 no N 28 . 30426 PX4 29 . SING C7 C8 no N 29 . 30426 PX4 30 . SING C7 O7 no N 30 . 30426 PX4 31 . SING C7 H16 no N 31 . 30426 PX4 32 . SING C8 O5 no N 32 . 30426 PX4 33 . SING C8 H17 no N 33 . 30426 PX4 34 . SING C8 H18 no N 34 . 30426 PX4 35 . SING O5 C9 no N 35 . 30426 PX4 36 . DOUB C9 O6 no N 36 . 30426 PX4 37 . SING C9 C10 no N 37 . 30426 PX4 38 . SING C10 C11 no N 38 . 30426 PX4 39 . SING C10 H19 no N 39 . 30426 PX4 40 . SING C10 H20 no N 40 . 30426 PX4 41 . SING C11 C12 no N 41 . 30426 PX4 42 . SING C11 H21 no N 42 . 30426 PX4 43 . SING C11 H22 no N 43 . 30426 PX4 44 . SING C12 C13 no N 44 . 30426 PX4 45 . SING C12 H23 no N 45 . 30426 PX4 46 . SING C12 H24 no N 46 . 30426 PX4 47 . SING C13 C14 no N 47 . 30426 PX4 48 . SING C13 H25 no N 48 . 30426 PX4 49 . SING C13 H26 no N 49 . 30426 PX4 50 . SING C14 C15 no N 50 . 30426 PX4 51 . SING C14 H27 no N 51 . 30426 PX4 52 . SING C14 H28 no N 52 . 30426 PX4 53 . SING C15 C16 no N 53 . 30426 PX4 54 . SING C15 H29 no N 54 . 30426 PX4 55 . SING C15 H30 no N 55 . 30426 PX4 56 . SING C16 C17 no N 56 . 30426 PX4 57 . SING C16 H31 no N 57 . 30426 PX4 58 . SING C16 H32 no N 58 . 30426 PX4 59 . SING C17 C18 no N 59 . 30426 PX4 60 . SING C17 H33 no N 60 . 30426 PX4 61 . SING C17 H34 no N 61 . 30426 PX4 62 . SING C18 C19 no N 62 . 30426 PX4 63 . SING C18 H35 no N 63 . 30426 PX4 64 . SING C18 H36 no N 64 . 30426 PX4 65 . SING C19 C20 no N 65 . 30426 PX4 66 . SING C19 H37 no N 66 . 30426 PX4 67 . SING C19 H38 no N 67 . 30426 PX4 68 . SING C20 C21 no N 68 . 30426 PX4 69 . SING C20 H39 no N 69 . 30426 PX4 70 . SING C20 H40 no N 70 . 30426 PX4 71 . SING C21 C22 no N 71 . 30426 PX4 72 . SING C21 H41 no N 72 . 30426 PX4 73 . SING C21 H42 no N 73 . 30426 PX4 74 . SING C22 H43 no N 74 . 30426 PX4 75 . SING C22 H44 no N 75 . 30426 PX4 76 . SING C22 H45 no N 76 . 30426 PX4 77 . SING O7 C23 no N 77 . 30426 PX4 78 . DOUB C23 O8 no N 78 . 30426 PX4 79 . SING C23 C24 no N 79 . 30426 PX4 80 . SING C24 C25 no N 80 . 30426 PX4 81 . SING C24 H46 no N 81 . 30426 PX4 82 . SING C24 H47 no N 82 . 30426 PX4 83 . SING C25 C26 no N 83 . 30426 PX4 84 . SING C25 H48 no N 84 . 30426 PX4 85 . SING C25 H49 no N 85 . 30426 PX4 86 . SING C26 C27 no N 86 . 30426 PX4 87 . SING C26 H50 no N 87 . 30426 PX4 88 . SING C26 H51 no N 88 . 30426 PX4 89 . SING C27 C28 no N 89 . 30426 PX4 90 . SING C27 H52 no N 90 . 30426 PX4 91 . SING C27 H53 no N 91 . 30426 PX4 92 . SING C28 C29 no N 92 . 30426 PX4 93 . SING C28 H54 no N 93 . 30426 PX4 94 . SING C28 H55 no N 94 . 30426 PX4 95 . SING C29 C30 no N 95 . 30426 PX4 96 . SING C29 H56 no N 96 . 30426 PX4 97 . SING C29 H57 no N 97 . 30426 PX4 98 . SING C30 C31 no N 98 . 30426 PX4 99 . SING C30 H58 no N 99 . 30426 PX4 100 . SING C30 H59 no N 100 . 30426 PX4 101 . SING C31 C32 no N 101 . 30426 PX4 102 . SING C31 H60 no N 102 . 30426 PX4 103 . SING C31 H61 no N 103 . 30426 PX4 104 . SING C32 C33 no N 104 . 30426 PX4 105 . SING C32 H62 no N 105 . 30426 PX4 106 . SING C32 H63 no N 106 . 30426 PX4 107 . SING C33 C34 no N 107 . 30426 PX4 108 . SING C33 H64 no N 108 . 30426 PX4 109 . SING C33 H65 no N 109 . 30426 PX4 110 . SING C34 C35 no N 110 . 30426 PX4 111 . SING C34 H66 no N 111 . 30426 PX4 112 . SING C34 H67 no N 112 . 30426 PX4 113 . SING C35 C36 no N 113 . 30426 PX4 114 . SING C35 H68 no N 114 . 30426 PX4 115 . SING C35 H69 no N 115 . 30426 PX4 116 . SING C36 H70 no N 116 . 30426 PX4 117 . SING C36 H71 no N 117 . 30426 PX4 118 . SING C36 H72 no N 118 . 30426 PX4 stop_ save_ save_chem_comp_NA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NA _Chem_comp.Entry_ID 30426 _Chem_comp.ID NA _Chem_comp.Provenance PDB _Chem_comp.Name 'SODIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NA _Chem_comp.PDB_code NA _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 NA _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/Na/q+1 _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Na _Chem_comp.Formula_weight 22.990 _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 FKNQFGJONOIPTF-UHFFFAOYSA-N InChIKey InChI 1.03 30426 NA InChI=1S/Na/q+1 InChI InChI 1.03 30426 NA [Na+] SMILES ACDLabs 10.04 30426 NA [Na+] SMILES CACTVS 3.341 30426 NA [Na+] SMILES 'OpenEye OEToolkits' 1.5.0 30426 NA [Na+] SMILES_CANONICAL CACTVS 3.341 30426 NA [Na+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30426 NA 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 sodium 'SYSTEMATIC NAME' ACDLabs 10.04 30426 NA 'sodium(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30426 NA 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 NA NA NA NA . NA . . N 1 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 30426 NA stop_ save_ save_chem_comp_CL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CL _Chem_comp.Entry_ID 30426 _Chem_comp.ID CL _Chem_comp.Provenance PDB _Chem_comp.Name 'CHLORIDE ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CL _Chem_comp.PDB_code CL _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 CLO _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CL _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/ClH/h1H/p-1 _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 -1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cl _Chem_comp.Formula_weight 35.453 _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/ClH/h1H/p-1 InChI InChI 1.03 30426 CL VEXZGXHMUGYJMC-UHFFFAOYSA-M InChIKey InChI 1.03 30426 CL [Cl-] SMILES ACDLabs 10.04 30426 CL [Cl-] SMILES CACTVS 3.341 30426 CL [Cl-] SMILES 'OpenEye OEToolkits' 1.5.0 30426 CL [Cl-] SMILES_CANONICAL CACTVS 3.341 30426 CL [Cl-] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30426 CL 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 chloride 'SYSTEMATIC NAME' ACDLabs 10.04 30426 CL chloride 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30426 CL 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 CL CL CL CL . CL . . N -1 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 30426 CL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30426 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 20 mM Tri-HCl, 300 mM NaCl, 0.02 % sodium azide, 93 % H2O, 7 % [U-100% 2H] D2O, 90 uM 2H, 13C, 15N MT1-MMP hemopexin-like domain, 180 uM MSP1D1, 14.4 mM PX4, 93% H2O/7% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 Tri-HCl 'natural abundance' . . . . . . 20 . . mM . . . . 30426 1 2 NaCl 'natural abundance' . . . . . . 300 . . mM . . . . 30426 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 30426 1 4 H2O 'natural abundance' . . . . . . 93 . . % . . . . 30426 1 5 D2O '[U-100% 2H]' . . . . . . 7 . . % . . . . 30426 1 6 'MT1-MMP hemopexin-like domain' '[U-2H; U-13C; U-15N]' . . 1 $entity_1 . . 90 . . uM 10 . . . 30426 1 7 MSP1D1 'natural abundance' . . . . . . 180 . . uM 10 . . . 30426 1 8 PX4 'natural abundance' . . . . . . 14.4 . . mM 10 . . . 30426 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30426 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 300 . mM 30426 1 pH 7.2 . pH 30426 1 pressure 1 . atm 30426 1 temperature 303 . K 30426 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30426 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30426 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30426 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30426 _Software.ID 2 _Software.Type . _Software.Name Analysis _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30426 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30426 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30426 _Software.ID 3 _Software.Type . _Software.Name HADDOCK _Software.Version HADDOCK2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bonvin . . 30426 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30426 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30426 _Software.ID 4 _Software.Type . _Software.Name NAMD _Software.Version 2.1 _Software.DOI . _Software.Details ; Version: NAMD2.1 with CUDA GPU processing. Theoretical and Computational Biophysics Group in the Beckman Institute for Advanced Science and Technology at the University of Illinois at Urbana-Champaign ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Theoretical and Computational Biophysics Group in UIUC' . . 30426 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30426 4 'structure calculation' 30426 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30426 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30426 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 800 . . . 30426 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 30426 _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 HMQC no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30426 1 2 TROSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30426 1 3 CPMG-HMQC no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30426 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 30426 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30426 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 1.0 . . . . . 30426 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 30426 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 HMQC . . . 30426 1 2 TROSY . . . 30426 1 3 CPMG-HMQC . . . 30426 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 ILE H H 1 9.15228 . . 1 . . . . A 318 ILE H . 30426 1 2 . 1 1 3 3 ILE HD11 H 1 0.2386 . . 1 . . . . A 318 ILE HD11 . 30426 1 3 . 1 1 3 3 ILE HD12 H 1 0.2386 . . 1 . . . . A 318 ILE HD12 . 30426 1 4 . 1 1 3 3 ILE HD13 H 1 0.2386 . . 1 . . . . A 318 ILE HD13 . 30426 1 5 . 1 1 3 3 ILE CD1 C 13 14.01135 . . 1 . . . . A 318 ILE CD1 . 30426 1 6 . 1 1 3 3 ILE N N 15 131.86875 . . 1 . . . . A 318 ILE N . 30426 1 7 . 1 1 5 5 ASP H H 1 7.77475 . . 1 . . . . A 320 ASP H . 30426 1 8 . 1 1 5 5 ASP N N 15 119.08679 . . 1 . . . . A 320 ASP N . 30426 1 9 . 1 1 6 6 GLY H H 1 7.52464 . . 1 . . . . A 321 GLY H . 30426 1 10 . 1 1 6 6 GLY N N 15 103.72746 . . 1 . . . . A 321 GLY N . 30426 1 11 . 1 1 7 7 ASN H H 1 9.79611 . . 1 . . . . A 322 ASN H . 30426 1 12 . 1 1 7 7 ASN N N 15 116.11712 . . 1 . . . . A 322 ASN N . 30426 1 13 . 1 1 9 9 ASP H H 1 9.79224 . . 1 . . . . A 324 ASP H . 30426 1 14 . 1 1 9 9 ASP N N 15 122.57128 . . 1 . . . . A 324 ASP N . 30426 1 15 . 1 1 11 11 VAL H H 1 7.75803 . . 1 . . . . A 326 VAL H . 30426 1 16 . 1 1 11 11 VAL HG11 H 1 0.36875 . . 2 . . . . A 326 VAL HG11 . 30426 1 17 . 1 1 11 11 VAL HG12 H 1 0.36875 . . 2 . . . . A 326 VAL HG12 . 30426 1 18 . 1 1 11 11 VAL HG13 H 1 0.36875 . . 2 . . . . A 326 VAL HG13 . 30426 1 19 . 1 1 11 11 VAL CG1 C 13 20.82441 . . 2 . . . . A 326 VAL CG1 . 30426 1 20 . 1 1 11 11 VAL N N 15 123.46026 . . 1 . . . . A 326 VAL N . 30426 1 21 . 1 1 12 12 ALA H H 1 9.43728 . . 1 . . . . A 327 ALA H . 30426 1 22 . 1 1 12 12 ALA N N 15 126.83061 . . 1 . . . . A 327 ALA N . 30426 1 23 . 1 1 14 14 LEU HD11 H 1 0.20934 . . 2 . . . . A 329 LEU HD11 . 30426 1 24 . 1 1 14 14 LEU HD12 H 1 0.20934 . . 2 . . . . A 329 LEU HD12 . 30426 1 25 . 1 1 14 14 LEU HD13 H 1 0.20934 . . 2 . . . . A 329 LEU HD13 . 30426 1 26 . 1 1 14 14 LEU HD21 H 1 0.96683 . . 2 . . . . A 329 LEU HD21 . 30426 1 27 . 1 1 14 14 LEU HD22 H 1 0.96683 . . 2 . . . . A 329 LEU HD22 . 30426 1 28 . 1 1 14 14 LEU HD23 H 1 0.96683 . . 2 . . . . A 329 LEU HD23 . 30426 1 29 . 1 1 14 14 LEU CD1 C 13 21.73873 . . 2 . . . . A 329 LEU CD1 . 30426 1 30 . 1 1 14 14 LEU CD2 C 13 26.65986 . . 2 . . . . A 329 LEU CD2 . 30426 1 31 . 1 1 16 16 GLY H H 1 8.67044 . . 1 . . . . A 331 GLY H . 30426 1 32 . 1 1 16 16 GLY N N 15 103.25054 . . 1 . . . . A 331 GLY N . 30426 1 33 . 1 1 19 19 PHE H H 1 9.10558 . . 1 . . . . A 334 PHE H . 30426 1 34 . 1 1 19 19 PHE N N 15 125.30938 . . 1 . . . . A 334 PHE N . 30426 1 35 . 1 1 20 20 VAL H H 1 8.72922 . . 1 . . . . A 335 VAL H . 30426 1 36 . 1 1 20 20 VAL HG11 H 1 0.1187 . . 2 . . . . A 335 VAL HG11 . 30426 1 37 . 1 1 20 20 VAL HG12 H 1 0.1187 . . 2 . . . . A 335 VAL HG12 . 30426 1 38 . 1 1 20 20 VAL HG13 H 1 0.1187 . . 2 . . . . A 335 VAL HG13 . 30426 1 39 . 1 1 20 20 VAL HG21 H 1 0.50621 . . 2 . . . . A 335 VAL HG21 . 30426 1 40 . 1 1 20 20 VAL HG22 H 1 0.50621 . . 2 . . . . A 335 VAL HG22 . 30426 1 41 . 1 1 20 20 VAL HG23 H 1 0.50621 . . 2 . . . . A 335 VAL HG23 . 30426 1 42 . 1 1 20 20 VAL CG1 C 13 20.05812 . . 2 . . . . A 335 VAL CG1 . 30426 1 43 . 1 1 20 20 VAL CG2 C 13 20.28509 . . 2 . . . . A 335 VAL CG2 . 30426 1 44 . 1 1 20 20 VAL N N 15 122.40452 . . 1 . . . . A 335 VAL N . 30426 1 45 . 1 1 22 22 LYS H H 1 9.78737 . . 1 . . . . A 337 LYS H . 30426 1 46 . 1 1 22 22 LYS N N 15 124.42589 . . 1 . . . . A 337 LYS N . 30426 1 47 . 1 1 26 26 PHE H H 1 9.1129 . . 1 . . . . A 341 PHE H . 30426 1 48 . 1 1 26 26 PHE N N 15 115.22995 . . 1 . . . . A 341 PHE N . 30426 1 49 . 1 1 27 27 TRP H H 1 9.40712 . . 1 . . . . A 342 TRP H . 30426 1 50 . 1 1 27 27 TRP N N 15 116.47907 . . 1 . . . . A 342 TRP N . 30426 1 51 . 1 1 29 29 VAL H H 1 8.00339 . . 1 . . . . A 344 VAL H . 30426 1 52 . 1 1 29 29 VAL HG11 H 1 0.43133 . . 2 . . . . A 344 VAL HG11 . 30426 1 53 . 1 1 29 29 VAL HG12 H 1 0.43133 . . 2 . . . . A 344 VAL HG12 . 30426 1 54 . 1 1 29 29 VAL HG13 H 1 0.43133 . . 2 . . . . A 344 VAL HG13 . 30426 1 55 . 1 1 29 29 VAL HG21 H 1 0.5958 . . 2 . . . . A 344 VAL HG21 . 30426 1 56 . 1 1 29 29 VAL HG22 H 1 0.5958 . . 2 . . . . A 344 VAL HG22 . 30426 1 57 . 1 1 29 29 VAL HG23 H 1 0.5958 . . 2 . . . . A 344 VAL HG23 . 30426 1 58 . 1 1 29 29 VAL CG1 C 13 20.17349 . . 2 . . . . A 344 VAL CG1 . 30426 1 59 . 1 1 29 29 VAL CG2 C 13 21.03247 . . 2 . . . . A 344 VAL CG2 . 30426 1 60 . 1 1 29 29 VAL N N 15 122.20113 . . 1 . . . . A 344 VAL N . 30426 1 61 . 1 1 32 32 ASN H H 1 8.83504 . . 1 . . . . A 347 ASN H . 30426 1 62 . 1 1 32 32 ASN N N 15 111.51392 . . 1 . . . . A 347 ASN N . 30426 1 63 . 1 1 33 33 GLN H H 1 7.27815 . . 1 . . . . A 348 GLN H . 30426 1 64 . 1 1 33 33 GLN N N 15 113.81997 . . 1 . . . . A 348 GLN N . 30426 1 65 . 1 1 34 34 VAL H H 1 8.66362 . . 1 . . . . A 349 VAL H . 30426 1 66 . 1 1 34 34 VAL HG11 H 1 1.32109 . . 2 . . . . A 349 VAL HG11 . 30426 1 67 . 1 1 34 34 VAL HG12 H 1 1.32109 . . 2 . . . . A 349 VAL HG12 . 30426 1 68 . 1 1 34 34 VAL HG13 H 1 1.32109 . . 2 . . . . A 349 VAL HG13 . 30426 1 69 . 1 1 34 34 VAL HG21 H 1 0.98059 . . 2 . . . . A 349 VAL HG21 . 30426 1 70 . 1 1 34 34 VAL HG22 H 1 0.98059 . . 2 . . . . A 349 VAL HG22 . 30426 1 71 . 1 1 34 34 VAL HG23 H 1 0.98059 . . 2 . . . . A 349 VAL HG23 . 30426 1 72 . 1 1 34 34 VAL CG1 C 13 23.31542 . . 2 . . . . A 349 VAL CG1 . 30426 1 73 . 1 1 34 34 VAL CG2 C 13 23.08597 . . 2 . . . . A 349 VAL CG2 . 30426 1 74 . 1 1 34 34 VAL N N 15 123.95963 . . 1 . . . . A 349 VAL N . 30426 1 75 . 1 1 36 36 ASP H H 1 8.46479 . . 1 . . . . A 351 ASP H . 30426 1 76 . 1 1 36 36 ASP N N 15 121.07098 . . 1 . . . . A 351 ASP N . 30426 1 77 . 1 1 40 40 MET H H 1 8.45877 . . 1 . . . . A 355 MET H . 30426 1 78 . 1 1 40 40 MET N N 15 119.02525 . . 1 . . . . A 355 MET N . 30426 1 79 . 1 1 42 42 ILE H H 1 9.18267 . . 1 . . . . A 357 ILE H . 30426 1 80 . 1 1 42 42 ILE HD11 H 1 1.26183 . . 1 . . . . A 357 ILE HD11 . 30426 1 81 . 1 1 42 42 ILE HD12 H 1 1.26183 . . 1 . . . . A 357 ILE HD12 . 30426 1 82 . 1 1 42 42 ILE HD13 H 1 1.26183 . . 1 . . . . A 357 ILE HD13 . 30426 1 83 . 1 1 42 42 ILE CD1 C 13 15.32023 . . 1 . . . . A 357 ILE CD1 . 30426 1 84 . 1 1 42 42 ILE N N 15 127.69946 . . 1 . . . . A 357 ILE N . 30426 1 85 . 1 1 43 43 GLY H H 1 8.75045 . . 1 . . . . A 358 GLY H . 30426 1 86 . 1 1 43 43 GLY N N 15 103.34536 . . 1 . . . . A 358 GLY N . 30426 1 87 . 1 1 47 47 ARG H H 1 7.30586 . . 1 . . . . A 362 ARG H . 30426 1 88 . 1 1 47 47 ARG N N 15 123.09942 . . 1 . . . . A 362 ARG N . 30426 1 89 . 1 1 49 49 LEU HD11 H 1 0.3276 . . 2 . . . . A 364 LEU HD11 . 30426 1 90 . 1 1 49 49 LEU HD12 H 1 0.3276 . . 2 . . . . A 364 LEU HD12 . 30426 1 91 . 1 1 49 49 LEU HD13 H 1 0.3276 . . 2 . . . . A 364 LEU HD13 . 30426 1 92 . 1 1 49 49 LEU CD1 C 13 23.52861 . . 2 . . . . A 364 LEU CD1 . 30426 1 93 . 1 1 51 51 ALA H H 1 7.13 . . 1 . . . . A 366 ALA H . 30426 1 94 . 1 1 51 51 ALA N N 15 112.43843 . . 1 . . . . A 366 ALA N . 30426 1 95 . 1 1 53 53 ILE HD11 H 1 0.0242 . . 1 . . . . A 368 ILE HD11 . 30426 1 96 . 1 1 53 53 ILE HD12 H 1 0.0242 . . 1 . . . . A 368 ILE HD12 . 30426 1 97 . 1 1 53 53 ILE HD13 H 1 0.0242 . . 1 . . . . A 368 ILE HD13 . 30426 1 98 . 1 1 53 53 ILE CD1 C 13 14.14592 . . 1 . . . . A 368 ILE CD1 . 30426 1 99 . 1 1 55 55 THR H H 1 7.67711 . . 1 . . . . A 370 THR H . 30426 1 100 . 1 1 55 55 THR N N 15 108.73282 . . 1 . . . . A 370 THR N . 30426 1 101 . 1 1 57 57 TYR H H 1 9.0569 . . 1 . . . . A 372 TYR H . 30426 1 102 . 1 1 57 57 TYR N N 15 116.84172 . . 1 . . . . A 372 TYR N . 30426 1 103 . 1 1 58 58 GLU H H 1 8.51912 . . 1 . . . . A 373 GLU H . 30426 1 104 . 1 1 58 58 GLU N N 15 122.13047 . . 1 . . . . A 373 GLU N . 30426 1 105 . 1 1 61 61 ASP H H 1 7.7144 . . 1 . . . . A 376 ASP H . 30426 1 106 . 1 1 61 61 ASP N N 15 114.44261 . . 1 . . . . A 376 ASP N . 30426 1 107 . 1 1 62 62 GLY H H 1 8.13329 . . 1 . . . . A 377 GLY H . 30426 1 108 . 1 1 62 62 GLY N N 15 108.55319 . . 1 . . . . A 377 GLY N . 30426 1 109 . 1 1 63 63 LYS H H 1 7.46619 . . 1 . . . . A 378 LYS H . 30426 1 110 . 1 1 63 63 LYS N N 15 118.84708 . . 1 . . . . A 378 LYS N . 30426 1 111 . 1 1 64 64 PHE H H 1 8.67539 . . 1 . . . . A 379 PHE H . 30426 1 112 . 1 1 64 64 PHE N N 15 118.82904 . . 1 . . . . A 379 PHE N . 30426 1 113 . 1 1 65 65 VAL H H 1 8.88543 . . 1 . . . . A 380 VAL H . 30426 1 114 . 1 1 65 65 VAL HG11 H 1 0.63155 . . 2 . . . . A 380 VAL HG11 . 30426 1 115 . 1 1 65 65 VAL HG12 H 1 0.63155 . . 2 . . . . A 380 VAL HG12 . 30426 1 116 . 1 1 65 65 VAL HG13 H 1 0.63155 . . 2 . . . . A 380 VAL HG13 . 30426 1 117 . 1 1 65 65 VAL HG21 H 1 0.67084 . . 2 . . . . A 380 VAL HG21 . 30426 1 118 . 1 1 65 65 VAL HG22 H 1 0.67084 . . 2 . . . . A 380 VAL HG22 . 30426 1 119 . 1 1 65 65 VAL HG23 H 1 0.67084 . . 2 . . . . A 380 VAL HG23 . 30426 1 120 . 1 1 65 65 VAL CG1 C 13 22.63949 . . 2 . . . . A 380 VAL CG1 . 30426 1 121 . 1 1 65 65 VAL CG2 C 13 20.89494 . . 2 . . . . A 380 VAL CG2 . 30426 1 122 . 1 1 65 65 VAL N N 15 122.61545 . . 1 . . . . A 380 VAL N . 30426 1 123 . 1 1 66 66 PHE H H 1 8.88539 . . 1 . . . . A 381 PHE H . 30426 1 124 . 1 1 66 66 PHE N N 15 121.80597 . . 1 . . . . A 381 PHE N . 30426 1 125 . 1 1 67 67 PHE H H 1 8.97869 . . 1 . . . . A 382 PHE H . 30426 1 126 . 1 1 67 67 PHE N N 15 118.72302 . . 1 . . . . A 382 PHE N . 30426 1 127 . 1 1 68 68 LYS H H 1 9.00062 . . 1 . . . . A 383 LYS H . 30426 1 128 . 1 1 68 68 LYS N N 15 121.72233 . . 1 . . . . A 383 LYS N . 30426 1 129 . 1 1 69 69 GLY H H 1 9.24805 . . 1 . . . . A 384 GLY H . 30426 1 130 . 1 1 69 69 GLY N N 15 120.58908 . . 1 . . . . A 384 GLY N . 30426 1 131 . 1 1 71 71 LYS H H 1 7.99984 . . 1 . . . . A 386 LYS H . 30426 1 132 . 1 1 71 71 LYS N N 15 117.70091 . . 1 . . . . A 386 LYS N . 30426 1 133 . 1 1 73 73 TRP H H 1 9.31948 . . 1 . . . . A 388 TRP H . 30426 1 134 . 1 1 73 73 TRP N N 15 120.72156 . . 1 . . . . A 388 TRP N . 30426 1 135 . 1 1 74 74 VAL HG11 H 1 0.59383 . . 2 . . . . A 389 VAL HG11 . 30426 1 136 . 1 1 74 74 VAL HG12 H 1 0.59383 . . 2 . . . . A 389 VAL HG12 . 30426 1 137 . 1 1 74 74 VAL HG13 H 1 0.59383 . . 2 . . . . A 389 VAL HG13 . 30426 1 138 . 1 1 74 74 VAL HG21 H 1 0.60859 . . 2 . . . . A 389 VAL HG21 . 30426 1 139 . 1 1 74 74 VAL HG22 H 1 0.60859 . . 2 . . . . A 389 VAL HG22 . 30426 1 140 . 1 1 74 74 VAL HG23 H 1 0.60859 . . 2 . . . . A 389 VAL HG23 . 30426 1 141 . 1 1 74 74 VAL CG1 C 13 21.72989 . . 2 . . . . A 389 VAL CG1 . 30426 1 142 . 1 1 74 74 VAL CG2 C 13 22.29243 . . 2 . . . . A 389 VAL CG2 . 30426 1 143 . 1 1 75 75 PHE H H 1 9.6801 . . 1 . . . . A 390 PHE H . 30426 1 144 . 1 1 75 75 PHE N N 15 126.44814 . . 1 . . . . A 390 PHE N . 30426 1 145 . 1 1 76 76 ASP H H 1 8.70649 . . 1 . . . . A 391 ASP H . 30426 1 146 . 1 1 76 76 ASP N N 15 120.93292 . . 1 . . . . A 391 ASP N . 30426 1 147 . 1 1 79 79 SER H H 1 8.37701 . . 1 . . . . A 394 SER H . 30426 1 148 . 1 1 79 79 SER N N 15 115.66329 . . 1 . . . . A 394 SER N . 30426 1 149 . 1 1 80 80 LEU H H 1 8.75966 . . 1 . . . . A 395 LEU H . 30426 1 150 . 1 1 80 80 LEU HD11 H 1 0.49314 . . 2 . . . . A 395 LEU HD11 . 30426 1 151 . 1 1 80 80 LEU HD12 H 1 0.49314 . . 2 . . . . A 395 LEU HD12 . 30426 1 152 . 1 1 80 80 LEU HD13 H 1 0.49314 . . 2 . . . . A 395 LEU HD13 . 30426 1 153 . 1 1 80 80 LEU HD21 H 1 0.52245 . . 2 . . . . A 395 LEU HD21 . 30426 1 154 . 1 1 80 80 LEU HD22 H 1 0.52245 . . 2 . . . . A 395 LEU HD22 . 30426 1 155 . 1 1 80 80 LEU HD23 H 1 0.52245 . . 2 . . . . A 395 LEU HD23 . 30426 1 156 . 1 1 80 80 LEU CD1 C 13 24.18485 . . 2 . . . . A 395 LEU CD1 . 30426 1 157 . 1 1 80 80 LEU CD2 C 13 24.84788 . . 2 . . . . A 395 LEU CD2 . 30426 1 158 . 1 1 80 80 LEU N N 15 132.86439 . . 1 . . . . A 395 LEU N . 30426 1 159 . 1 1 81 81 GLU H H 1 8.48163 . . 1 . . . . A 396 GLU H . 30426 1 160 . 1 1 81 81 GLU N N 15 129.798 . . 1 . . . . A 396 GLU N . 30426 1 161 . 1 1 84 84 TYR H H 1 7.49144 . . 1 . . . . A 399 TYR H . 30426 1 162 . 1 1 84 84 TYR N N 15 116.95471 . . 1 . . . . A 399 TYR N . 30426 1 163 . 1 1 86 86 LYS H H 1 7.65751 . . 1 . . . . A 401 LYS H . 30426 1 164 . 1 1 86 86 LYS N N 15 115.53835 . . 1 . . . . A 401 LYS N . 30426 1 165 . 1 1 88 88 ILE HD11 H 1 0.5439 . . 1 . . . . A 403 ILE HD11 . 30426 1 166 . 1 1 88 88 ILE HD12 H 1 0.5439 . . 1 . . . . A 403 ILE HD12 . 30426 1 167 . 1 1 88 88 ILE HD13 H 1 0.5439 . . 1 . . . . A 403 ILE HD13 . 30426 1 168 . 1 1 88 88 ILE CD1 C 13 13.27908 . . 1 . . . . A 403 ILE CD1 . 30426 1 169 . 1 1 91 91 LEU HD11 H 1 1.263 . . 2 . . . . A 406 LEU HD11 . 30426 1 170 . 1 1 91 91 LEU HD12 H 1 1.263 . . 2 . . . . A 406 LEU HD12 . 30426 1 171 . 1 1 91 91 LEU HD13 H 1 1.263 . . 2 . . . . A 406 LEU HD13 . 30426 1 172 . 1 1 91 91 LEU CD1 C 13 24.68606 . . 2 . . . . A 406 LEU CD1 . 30426 1 173 . 1 1 93 93 ARG H H 1 8.12747 . . 1 . . . . A 408 ARG H . 30426 1 174 . 1 1 93 93 ARG N N 15 119.43089 . . 1 . . . . A 408 ARG N . 30426 1 175 . 1 1 95 95 LEU H H 1 7.4613 . . 1 . . . . A 410 LEU H . 30426 1 176 . 1 1 95 95 LEU HD11 H 1 0.0904 . . 2 . . . . A 410 LEU HD11 . 30426 1 177 . 1 1 95 95 LEU HD12 H 1 0.0904 . . 2 . . . . A 410 LEU HD12 . 30426 1 178 . 1 1 95 95 LEU HD13 H 1 0.0904 . . 2 . . . . A 410 LEU HD13 . 30426 1 179 . 1 1 95 95 LEU HD21 H 1 0.07956 . . 2 . . . . A 410 LEU HD21 . 30426 1 180 . 1 1 95 95 LEU HD22 H 1 0.07956 . . 2 . . . . A 410 LEU HD22 . 30426 1 181 . 1 1 95 95 LEU HD23 H 1 0.07956 . . 2 . . . . A 410 LEU HD23 . 30426 1 182 . 1 1 95 95 LEU CD1 C 13 25.45206 . . 2 . . . . A 410 LEU CD1 . 30426 1 183 . 1 1 95 95 LEU CD2 C 13 23.51612 . . 2 . . . . A 410 LEU CD2 . 30426 1 184 . 1 1 95 95 LEU N N 15 119.69242 . . 1 . . . . A 410 LEU N . 30426 1 185 . 1 1 97 97 THR H H 1 8.07746 . . 1 . . . . A 412 THR H . 30426 1 186 . 1 1 97 97 THR N N 15 106.88421 . . 1 . . . . A 412 THR N . 30426 1 187 . 1 1 98 98 ASP H H 1 8.70605 . . 1 . . . . A 413 ASP H . 30426 1 188 . 1 1 98 98 ASP N N 15 118.31584 . . 1 . . . . A 413 ASP N . 30426 1 189 . 1 1 100 100 ILE H H 1 9.07194 . . 1 . . . . A 415 ILE H . 30426 1 190 . 1 1 100 100 ILE HD11 H 1 0.1837 . . 1 . . . . A 415 ILE HD11 . 30426 1 191 . 1 1 100 100 ILE HD12 H 1 0.1837 . . 1 . . . . A 415 ILE HD12 . 30426 1 192 . 1 1 100 100 ILE HD13 H 1 0.1837 . . 1 . . . . A 415 ILE HD13 . 30426 1 193 . 1 1 100 100 ILE CD1 C 13 10.58773 . . 1 . . . . A 415 ILE CD1 . 30426 1 194 . 1 1 100 100 ILE N N 15 118.07708 . . 1 . . . . A 415 ILE N . 30426 1 195 . 1 1 102 102 ALA H H 1 7.59869 . . 1 . . . . A 417 ALA H . 30426 1 196 . 1 1 102 102 ALA N N 15 112.72524 . . 1 . . . . A 417 ALA N . 30426 1 197 . 1 1 104 104 LEU HD21 H 1 1.11344 . . 2 . . . . A 419 LEU HD21 . 30426 1 198 . 1 1 104 104 LEU HD22 H 1 1.11344 . . 2 . . . . A 419 LEU HD22 . 30426 1 199 . 1 1 104 104 LEU HD23 H 1 1.11344 . . 2 . . . . A 419 LEU HD23 . 30426 1 200 . 1 1 104 104 LEU CD2 C 13 23.11539 . . 2 . . . . A 419 LEU CD2 . 30426 1 201 . 1 1 105 105 PHE H H 1 9.11088 . . 1 . . . . A 420 PHE H . 30426 1 202 . 1 1 105 105 PHE N N 15 127.96184 . . 1 . . . . A 420 PHE N . 30426 1 203 . 1 1 106 106 TRP H H 1 9.22686 . . 1 . . . . A 421 TRP H . 30426 1 204 . 1 1 106 106 TRP N N 15 133.66714 . . 1 . . . . A 421 TRP N . 30426 1 205 . 1 1 107 107 MET H H 1 7.12899 . . 1 . . . . A 422 MET H . 30426 1 206 . 1 1 107 107 MET N N 15 124.35748 . . 1 . . . . A 422 MET N . 30426 1 207 . 1 1 109 109 ASN H H 1 7.03381 . . 1 . . . . A 424 ASN H . 30426 1 208 . 1 1 109 109 ASN N N 15 107.26947 . . 1 . . . . A 424 ASN N . 30426 1 209 . 1 1 110 110 GLY H H 1 8.35879 . . 1 . . . . A 425 GLY H . 30426 1 210 . 1 1 110 110 GLY N N 15 108.61569 . . 1 . . . . A 425 GLY N . 30426 1 211 . 1 1 112 112 THR H H 1 8.15505 . . 1 . . . . A 427 THR H . 30426 1 212 . 1 1 112 112 THR N N 15 115.66717 . . 1 . . . . A 427 THR N . 30426 1 213 . 1 1 113 113 TYR H H 1 9.52741 . . 1 . . . . A 428 TYR H . 30426 1 214 . 1 1 113 113 TYR N N 15 124.0643 . . 1 . . . . A 428 TYR N . 30426 1 215 . 1 1 115 115 PHE H H 1 9.3835 . . 1 . . . . A 430 PHE H . 30426 1 216 . 1 1 115 115 PHE N N 15 121.20289 . . 1 . . . . A 430 PHE N . 30426 1 217 . 1 1 116 116 ARG H H 1 9.11353 . . 1 . . . . A 431 ARG H . 30426 1 218 . 1 1 116 116 ARG N N 15 122.88392 . . 1 . . . . A 431 ARG N . 30426 1 219 . 1 1 117 117 GLY H H 1 10.13452 . . 1 . . . . A 432 GLY H . 30426 1 220 . 1 1 117 117 GLY N N 15 121.28404 . . 1 . . . . A 432 GLY N . 30426 1 221 . 1 1 119 119 LYS H H 1 8.51679 . . 1 . . . . A 434 LYS H . 30426 1 222 . 1 1 119 119 LYS N N 15 119.38124 . . 1 . . . . A 434 LYS N . 30426 1 223 . 1 1 124 124 ASN H H 1 7.80477 . . 1 . . . . A 439 ASN H . 30426 1 224 . 1 1 124 124 ASN N N 15 126.01181 . . 1 . . . . A 439 ASN N . 30426 1 225 . 1 1 126 126 GLU H H 1 8.30063 . . 1 . . . . A 441 GLU H . 30426 1 226 . 1 1 126 126 GLU N N 15 118.80082 . . 1 . . . . A 441 GLU N . 30426 1 227 . 1 1 127 127 LEU H H 1 7.42615 . . 1 . . . . A 442 LEU H . 30426 1 228 . 1 1 127 127 LEU HD11 H 1 0.86036 . . 2 . . . . A 442 LEU HD11 . 30426 1 229 . 1 1 127 127 LEU HD12 H 1 0.86036 . . 2 . . . . A 442 LEU HD12 . 30426 1 230 . 1 1 127 127 LEU HD13 H 1 0.86036 . . 2 . . . . A 442 LEU HD13 . 30426 1 231 . 1 1 127 127 LEU CD1 C 13 22.26923 . . 2 . . . . A 442 LEU CD1 . 30426 1 232 . 1 1 127 127 LEU N N 15 116.75662 . . 1 . . . . A 442 LEU N . 30426 1 233 . 1 1 129 129 ALA H H 1 7.13001 . . 1 . . . . A 444 ALA H . 30426 1 234 . 1 1 129 129 ALA N N 15 118.16448 . . 1 . . . . A 444 ALA N . 30426 1 235 . 1 1 131 131 ASP H H 1 8.33182 . . 1 . . . . A 446 ASP H . 30426 1 236 . 1 1 131 131 ASP N N 15 127.7301 . . 1 . . . . A 446 ASP N . 30426 1 237 . 1 1 132 132 SER H H 1 8.54029 . . 1 . . . . A 447 SER H . 30426 1 238 . 1 1 132 132 SER N N 15 115.15759 . . 1 . . . . A 447 SER N . 30426 1 239 . 1 1 133 133 GLU H H 1 8.8266 . . 1 . . . . A 448 GLU H . 30426 1 240 . 1 1 133 133 GLU N N 15 115.77197 . . 1 . . . . A 448 GLU N . 30426 1 241 . 1 1 136 136 LYS H H 1 7.80148 . . 1 . . . . A 451 LYS H . 30426 1 242 . 1 1 136 136 LYS N N 15 118.19108 . . 1 . . . . A 451 LYS N . 30426 1 243 . 1 1 137 137 ASN H H 1 8.63961 . . 1 . . . . A 452 ASN H . 30426 1 244 . 1 1 137 137 ASN N N 15 119.70183 . . 1 . . . . A 452 ASN N . 30426 1 245 . 1 1 138 138 ILE HD11 H 1 0.75741 . . 1 . . . . A 453 ILE HD11 . 30426 1 246 . 1 1 138 138 ILE HD12 H 1 0.75741 . . 1 . . . . A 453 ILE HD12 . 30426 1 247 . 1 1 138 138 ILE HD13 H 1 0.75741 . . 1 . . . . A 453 ILE HD13 . 30426 1 248 . 1 1 138 138 ILE CD1 C 13 14.69595 . . 1 . . . . A 453 ILE CD1 . 30426 1 249 . 1 1 139 139 LYS H H 1 8.79845 . . 1 . . . . A 454 LYS H . 30426 1 250 . 1 1 139 139 LYS N N 15 123.02652 . . 1 . . . . A 454 LYS N . 30426 1 251 . 1 1 140 140 VAL H H 1 7.42226 . . 1 . . . . A 455 VAL H . 30426 1 252 . 1 1 140 140 VAL HG11 H 1 1.24976 . . 2 . . . . A 455 VAL HG11 . 30426 1 253 . 1 1 140 140 VAL HG12 H 1 1.24976 . . 2 . . . . A 455 VAL HG12 . 30426 1 254 . 1 1 140 140 VAL HG13 H 1 1.24976 . . 2 . . . . A 455 VAL HG13 . 30426 1 255 . 1 1 140 140 VAL CG1 C 13 22.32355 . . 2 . . . . A 455 VAL CG1 . 30426 1 256 . 1 1 140 140 VAL N N 15 117.93918 . . 1 . . . . A 455 VAL N . 30426 1 257 . 1 1 141 141 TRP H H 1 8.03893 . . 1 . . . . A 456 TRP H . 30426 1 258 . 1 1 141 141 TRP N N 15 106.8682 . . 1 . . . . A 456 TRP N . 30426 1 259 . 1 1 142 142 GLU H H 1 7.92312 . . 1 . . . . A 457 GLU H . 30426 1 260 . 1 1 142 142 GLU N N 15 121.92019 . . 1 . . . . A 457 GLU N . 30426 1 261 . 1 1 144 144 ILE HD11 H 1 0.2028 . . 1 . . . . A 459 ILE HD11 . 30426 1 262 . 1 1 144 144 ILE HD12 H 1 0.2028 . . 1 . . . . A 459 ILE HD12 . 30426 1 263 . 1 1 144 144 ILE HD13 H 1 0.2028 . . 1 . . . . A 459 ILE HD13 . 30426 1 264 . 1 1 144 144 ILE CD1 C 13 12.52587 . . 1 . . . . A 459 ILE CD1 . 30426 1 265 . 1 1 146 146 GLU H H 1 7.53504 . . 1 . . . . A 461 GLU H . 30426 1 266 . 1 1 146 146 GLU N N 15 112.56138 . . 1 . . . . A 461 GLU N . 30426 1 267 . 1 1 147 147 SER H H 1 8.60897 . . 1 . . . . A 462 SER H . 30426 1 268 . 1 1 147 147 SER N N 15 111.7985 . . 1 . . . . A 462 SER N . 30426 1 269 . 1 1 151 151 SER H H 1 9.48271 . . 1 . . . . A 466 SER H . 30426 1 270 . 1 1 151 151 SER N N 15 117.99558 . . 1 . . . . A 466 SER N . 30426 1 271 . 1 1 152 152 PHE H H 1 8.19906 . . 1 . . . . A 467 PHE H . 30426 1 272 . 1 1 152 152 PHE N N 15 118.56928 . . 1 . . . . A 467 PHE N . 30426 1 273 . 1 1 153 153 MET H H 1 9.43209 . . 1 . . . . A 468 MET H . 30426 1 274 . 1 1 153 153 MET N N 15 120.08558 . . 1 . . . . A 468 MET N . 30426 1 275 . 1 1 158 158 VAL HG11 H 1 0.11629 . . 2 . . . . A 473 VAL HG11 . 30426 1 276 . 1 1 158 158 VAL HG12 H 1 0.11629 . . 2 . . . . A 473 VAL HG12 . 30426 1 277 . 1 1 158 158 VAL HG13 H 1 0.11629 . . 2 . . . . A 473 VAL HG13 . 30426 1 278 . 1 1 158 158 VAL HG21 H 1 0.77507 . . 2 . . . . A 473 VAL HG21 . 30426 1 279 . 1 1 158 158 VAL HG22 H 1 0.77507 . . 2 . . . . A 473 VAL HG22 . 30426 1 280 . 1 1 158 158 VAL HG23 H 1 0.77507 . . 2 . . . . A 473 VAL HG23 . 30426 1 281 . 1 1 158 158 VAL CG1 C 13 20.93307 . . 2 . . . . A 473 VAL CG1 . 30426 1 282 . 1 1 158 158 VAL CG2 C 13 22.30312 . . 2 . . . . A 473 VAL CG2 . 30426 1 283 . 1 1 160 160 THR H H 1 9.43969 . . 1 . . . . A 475 THR H . 30426 1 284 . 1 1 160 160 THR N N 15 118.51308 . . 1 . . . . A 475 THR N . 30426 1 285 . 1 1 161 161 TYR H H 1 9.30299 . . 1 . . . . A 476 TYR H . 30426 1 286 . 1 1 161 161 TYR N N 15 124.46781 . . 1 . . . . A 476 TYR N . 30426 1 287 . 1 1 162 162 PHE H H 1 8.71868 . . 1 . . . . A 477 PHE H . 30426 1 288 . 1 1 162 162 PHE N N 15 115.93074 . . 1 . . . . A 477 PHE N . 30426 1 289 . 1 1 163 163 TYR H H 1 9.10778 . . 1 . . . . A 478 TYR H . 30426 1 290 . 1 1 163 163 TYR N N 15 121.98658 . . 1 . . . . A 478 TYR N . 30426 1 291 . 1 1 168 168 TYR H H 1 8.59117 . . 1 . . . . A 483 TYR H . 30426 1 292 . 1 1 168 168 TYR N N 15 113.17532 . . 1 . . . . A 483 TYR N . 30426 1 293 . 1 1 171 171 PHE H H 1 9.88571 . . 1 . . . . A 486 PHE H . 30426 1 294 . 1 1 171 171 PHE N N 15 129.86324 . . 1 . . . . A 486 PHE N . 30426 1 295 . 1 1 174 174 GLN H H 1 8.58868 . . 1 . . . . A 489 GLN H . 30426 1 296 . 1 1 174 174 GLN N N 15 117.6957 . . 1 . . . . A 489 GLN N . 30426 1 297 . 1 1 175 175 LYS H H 1 7.4931 . . 1 . . . . A 490 LYS H . 30426 1 298 . 1 1 175 175 LYS N N 15 116.36652 . . 1 . . . . A 490 LYS N . 30426 1 299 . 1 1 176 176 LEU HD11 H 1 0.77275 . . 2 . . . . A 491 LEU HD11 . 30426 1 300 . 1 1 176 176 LEU HD12 H 1 0.77275 . . 2 . . . . A 491 LEU HD12 . 30426 1 301 . 1 1 176 176 LEU HD13 H 1 0.77275 . . 2 . . . . A 491 LEU HD13 . 30426 1 302 . 1 1 176 176 LEU CD1 C 13 23.35229 . . 2 . . . . A 491 LEU CD1 . 30426 1 303 . 1 1 177 177 LYS H H 1 6.574 . . 1 . . . . A 492 LYS H . 30426 1 304 . 1 1 177 177 LYS N N 15 111.68469 . . 1 . . . . A 492 LYS N . 30426 1 305 . 1 1 178 178 VAL HG11 H 1 1.46212 . . 2 . . . . A 493 VAL HG11 . 30426 1 306 . 1 1 178 178 VAL HG12 H 1 1.46212 . . 2 . . . . A 493 VAL HG12 . 30426 1 307 . 1 1 178 178 VAL HG13 H 1 1.46212 . . 2 . . . . A 493 VAL HG13 . 30426 1 308 . 1 1 178 178 VAL HG21 H 1 1.40804 . . 2 . . . . A 493 VAL HG21 . 30426 1 309 . 1 1 178 178 VAL HG22 H 1 1.40804 . . 2 . . . . A 493 VAL HG22 . 30426 1 310 . 1 1 178 178 VAL HG23 H 1 1.40804 . . 2 . . . . A 493 VAL HG23 . 30426 1 311 . 1 1 178 178 VAL CG1 C 13 22.74353 . . 2 . . . . A 493 VAL CG1 . 30426 1 312 . 1 1 178 178 VAL CG2 C 13 24.58017 . . 2 . . . . A 493 VAL CG2 . 30426 1 313 . 1 1 187 187 LEU HD11 H 1 0.94833 . . 2 . . . . A 502 LEU HD11 . 30426 1 314 . 1 1 187 187 LEU HD12 H 1 0.94833 . . 2 . . . . A 502 LEU HD12 . 30426 1 315 . 1 1 187 187 LEU HD13 H 1 0.94833 . . 2 . . . . A 502 LEU HD13 . 30426 1 316 . 1 1 187 187 LEU CD1 C 13 23.6447 . . 2 . . . . A 502 LEU CD1 . 30426 1 317 . 1 1 189 189 ASP H H 1 7.35636 . . 1 . . . . A 504 ASP H . 30426 1 318 . 1 1 189 189 ASP N N 15 114.96581 . . 1 . . . . A 504 ASP N . 30426 1 319 . 1 1 191 191 MET H H 1 6.627 . . 1 . . . . A 506 MET H . 30426 1 320 . 1 1 191 191 MET N N 15 109.20885 . . 1 . . . . A 506 MET N . 30426 1 321 . 1 1 192 192 GLY H H 1 7.90842 . . 1 . . . . A 507 GLY H . 30426 1 322 . 1 1 192 192 GLY N N 15 105.51267 . . 1 . . . . A 507 GLY N . 30426 1 323 . 1 1 193 193 CYS H H 1 7.98422 . . 1 . . . . A 508 CYS H . 30426 1 324 . 1 1 193 193 CYS N N 15 119.02975 . . 1 . . . . A 508 CYS N . 30426 1 stop_ save_