data_30426 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; MT1-MMP HPX Domain with Blade 2 Loop Bound to Nanodiscs ; _BMRB_accession_number 30426 _BMRB_flat_file_name bmr30426.str _Entry_type original _Submission_date 2018-03-02 _Accession_date 2018-03-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Marcink T. C. . 2 'Van Doren' S. R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 127 "13C chemical shifts" 35 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-06 update BMRB 'update entry citation' 2018-12-04 original author 'original release' stop_ _Original_release_date 2018-08-31 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _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 _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30471921 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Marcink Tara C. . 2 Simoncic Jayce A. . 3 An Bo . . 4 Knapinska Anna M. . 5 Fulcher Yan G. . 6 Akkaladevi Narahari . . 7 Fields Gregg B. . 8 'Van Doren' Steven R. . stop_ _Journal_abbreviation Structure _Journal_name_full 'Structure (London, England : 1993)' _Journal_volume 27 _Journal_issue 2 _Journal_ISSN 1878-4186 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 281 _Page_last 292 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Matrix metalloproteinase-14 (E.C.3.4.24.80), Apolipoprotein A-I' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'entity_2, 1' $entity_2 'entity_2, 2' $entity_2 'entity_3, 1' $entity_PX4 'entity_3, 2' $entity_PX4 'entity_3, 3' $entity_PX4 'entity_3, 4' $entity_PX4 'entity_3, 5' $entity_PX4 'entity_3, 6' $entity_PX4 'entity_3, 7' $entity_PX4 'entity_3, 8' $entity_PX4 'entity_3, 9' $entity_PX4 'entity_3, 10' $entity_PX4 'entity_3, 11' $entity_PX4 'entity_3, 12' $entity_PX4 'entity_3, 13' $entity_PX4 'entity_3, 14' $entity_PX4 'entity_3, 15' $entity_PX4 'entity_3, 16' $entity_PX4 'entity_3, 17' $entity_PX4 'entity_3, 18' $entity_PX4 'entity_3, 19' $entity_PX4 'entity_3, 20' $entity_PX4 'entity_3, 21' $entity_PX4 'entity_3, 22' $entity_PX4 'entity_3, 23' $entity_PX4 'entity_3, 24' $entity_PX4 'entity_3, 25' $entity_PX4 'entity_3, 26' $entity_PX4 'entity_3, 27' $entity_PX4 'entity_3, 28' $entity_PX4 'entity_3, 29' $entity_PX4 'entity_3, 30' $entity_PX4 'entity_3, 31' $entity_PX4 'entity_3, 32' $entity_PX4 'entity_3, 33' $entity_PX4 'entity_3, 34' $entity_PX4 'entity_3, 35' $entity_PX4 'entity_3, 36' $entity_PX4 'entity_3, 37' $entity_PX4 'entity_3, 38' $entity_PX4 'entity_3, 39' $entity_PX4 'entity_3, 40' $entity_PX4 'entity_3, 41' $entity_PX4 'entity_3, 42' $entity_PX4 'entity_3, 43' $entity_PX4 'entity_3, 44' $entity_PX4 'entity_3, 45' $entity_PX4 'entity_3, 46' $entity_PX4 'entity_3, 47' $entity_PX4 'entity_3, 48' $entity_PX4 'entity_3, 49' $entity_PX4 'entity_3, 50' $entity_PX4 'entity_3, 51' $entity_PX4 'entity_3, 52' $entity_PX4 'entity_3, 53' $entity_PX4 'entity_3, 54' $entity_PX4 'entity_3, 55' $entity_PX4 'entity_3, 56' $entity_PX4 'entity_3, 57' $entity_PX4 'entity_3, 58' $entity_PX4 'entity_3, 59' $entity_PX4 'entity_3, 60' $entity_PX4 'entity_3, 61' $entity_PX4 'entity_3, 62' $entity_PX4 'entity_3, 63' $entity_PX4 'entity_3, 64' $entity_PX4 'entity_3, 65' $entity_PX4 'entity_3, 66' $entity_PX4 'entity_3, 67' $entity_PX4 'entity_3, 68' $entity_PX4 'entity_3, 69' $entity_PX4 'entity_3, 70' $entity_PX4 'entity_3, 71' $entity_PX4 'entity_3, 72' $entity_PX4 'entity_3, 73' $entity_PX4 'entity_3, 74' $entity_PX4 'entity_3, 75' $entity_PX4 'entity_3, 76' $entity_PX4 'entity_3, 77' $entity_PX4 'entity_3, 78' $entity_PX4 'entity_3, 79' $entity_PX4 'entity_3, 80' $entity_PX4 'entity_3, 81' $entity_PX4 'entity_3, 82' $entity_PX4 'entity_3, 83' $entity_PX4 'entity_3, 84' $entity_PX4 'entity_3, 85' $entity_PX4 'entity_3, 86' $entity_PX4 'entity_3, 87' $entity_PX4 'entity_3, 88' $entity_PX4 'entity_3, 89' $entity_PX4 'entity_3, 90' $entity_PX4 'entity_3, 91' $entity_PX4 'entity_3, 92' $entity_PX4 'entity_3, 93' $entity_PX4 'entity_3, 94' $entity_PX4 'entity_3, 95' $entity_PX4 'entity_3, 96' $entity_PX4 'entity_3, 97' $entity_PX4 'entity_3, 98' $entity_PX4 'entity_3, 99' $entity_PX4 'entity_3, 100' $entity_PX4 'entity_3, 101' $entity_PX4 'entity_3, 102' $entity_PX4 'entity_3, 103' $entity_PX4 'entity_3, 104' $entity_PX4 'entity_3, 105' $entity_PX4 'entity_3, 106' $entity_PX4 'entity_3, 107' $entity_PX4 'entity_3, 108' $entity_PX4 'entity_3, 109' $entity_PX4 'entity_3, 110' $entity_PX4 'entity_3, 111' $entity_PX4 'entity_3, 112' $entity_PX4 'entity_3, 113' $entity_PX4 'entity_3, 114' $entity_PX4 'entity_3, 115' $entity_PX4 'entity_3, 116' $entity_PX4 'entity_3, 117' $entity_PX4 'entity_3, 118' $entity_PX4 'entity_3, 119' $entity_PX4 'entity_3, 120' $entity_PX4 'entity_3, 121' $entity_PX4 'entity_3, 122' $entity_PX4 'entity_3, 123' $entity_PX4 'entity_3, 124' $entity_PX4 'entity_3, 125' $entity_PX4 'entity_3, 126' $entity_PX4 'entity_3, 127' $entity_PX4 'entity_3, 128' $entity_PX4 'entity_3, 129' $entity_PX4 'entity_3, 130' $entity_PX4 'entity_3, 131' $entity_PX4 'entity_3, 132' $entity_PX4 'entity_3, 133' $entity_PX4 'entity_3, 134' $entity_PX4 'entity_3, 135' $entity_PX4 'entity_3, 136' $entity_PX4 'entity_3, 137' $entity_PX4 'entity_3, 138' $entity_PX4 'entity_3, 139' $entity_PX4 'entity_3, 140' $entity_PX4 'entity_3, 141' $entity_PX4 'entity_3, 142' $entity_PX4 'entity_3, 143' $entity_PX4 'entity_3, 144' $entity_PX4 'entity_3, 145' $entity_PX4 'entity_3, 146' $entity_PX4 'entity_3, 147' $entity_PX4 'entity_3, 148' $entity_PX4 'entity_3, 149' $entity_PX4 'entity_3, 150' $entity_PX4 'entity_3, 151' $entity_PX4 'entity_3, 152' $entity_PX4 'entity_3, 153' $entity_PX4 'entity_3, 154' $entity_PX4 'entity_3, 155' $entity_PX4 'entity_3, 156' $entity_PX4 'entity_3, 157' $entity_PX4 'entity_3, 158' $entity_PX4 'entity_3, 159' $entity_PX4 'entity_3, 160' $entity_PX4 'entity_3, 161' $entity_PX4 'entity_3, 162' $entity_PX4 'entity_3, 163' $entity_PX4 'entity_3, 164' $entity_PX4 'entity_3, 165' $entity_PX4 'entity_3, 166' $entity_PX4 'entity_3, 167' $entity_PX4 'entity_3, 168' $entity_PX4 'entity_3, 169' $entity_PX4 'entity_3, 170' $entity_PX4 'entity_3, 171' $entity_PX4 'entity_3, 172' $entity_PX4 'entity_3, 173' $entity_PX4 'entity_3, 174' $entity_PX4 'entity_3, 175' $entity_PX4 'entity_3, 176' $entity_PX4 'entity_3, 177' $entity_PX4 'entity_3, 178' $entity_PX4 'entity_3, 179' $entity_PX4 'entity_3, 180' $entity_PX4 'entity_3, 181' $entity_PX4 'entity_3, 182' $entity_PX4 'entity_3, 183' $entity_PX4 'entity_3, 184' $entity_PX4 'entity_3, 185' $entity_PX4 'entity_3, 186' $entity_PX4 'entity_3, 187' $entity_PX4 'entity_3, 188' $entity_PX4 'entity_3, 189' $entity_PX4 'entity_3, 190' $entity_PX4 'entity_3, 191' $entity_PX4 'entity_3, 192' $entity_PX4 'entity_3, 193' $entity_PX4 'entity_3, 194' $entity_PX4 'entity_3, 195' $entity_PX4 'entity_3, 196' $entity_PX4 'entity_3, 197' $entity_PX4 'entity_3, 198' $entity_PX4 'entity_3, 199' $entity_PX4 'entity_3, 200' $entity_PX4 'entity_3, 201' $entity_PX4 'entity_3, 202' $entity_PX4 'entity_3, 203' $entity_PX4 'entity_3, 204' $entity_PX4 'entity_3, 205' $entity_PX4 'entity_3, 206' $entity_PX4 'entity_3, 207' $entity_PX4 'entity_3, 208' $entity_PX4 'entity_3, 209' $entity_PX4 'entity_3, 210' $entity_PX4 'entity_3, 211' $entity_PX4 'entity_3, 212' $entity_PX4 'entity_3, 213' $entity_PX4 'entity_3, 214' $entity_PX4 'entity_3, 215' $entity_PX4 'entity_3, 216' $entity_PX4 'entity_3, 217' $entity_PX4 'entity_3, 218' $entity_PX4 entity_4 $entity_NA entity_5 $entity_CL stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 23131.346 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 196 _Mol_residue_sequence ; PNICDGNFDTVAMLRGEMFV FKERWFWRVRNNQVMDGYPM PIGQFWRGLPASINTAYERK DGKFVFFKGDKHWVFDEASL EPGYPKHIKELGRGLPTDKI DAALFWMPNGKTYFFRGNKY YRFNEELRAVDSEYPKNIKV WEGIPESPRGSFMGSDEVFT YFYKGNKYWKFNNQKLKVEP GYPKSALRDWMGCPSG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 316 PRO 2 317 ASN 3 318 ILE 4 319 CYS 5 320 ASP 6 321 GLY 7 322 ASN 8 323 PHE 9 324 ASP 10 325 THR 11 326 VAL 12 327 ALA 13 328 MET 14 329 LEU 15 330 ARG 16 331 GLY 17 332 GLU 18 333 MET 19 334 PHE 20 335 VAL 21 336 PHE 22 337 LYS 23 338 GLU 24 339 ARG 25 340 TRP 26 341 PHE 27 342 TRP 28 343 ARG 29 344 VAL 30 345 ARG 31 346 ASN 32 347 ASN 33 348 GLN 34 349 VAL 35 350 MET 36 351 ASP 37 352 GLY 38 353 TYR 39 354 PRO 40 355 MET 41 356 PRO 42 357 ILE 43 358 GLY 44 359 GLN 45 360 PHE 46 361 TRP 47 362 ARG 48 363 GLY 49 364 LEU 50 365 PRO 51 366 ALA 52 367 SER 53 368 ILE 54 369 ASN 55 370 THR 56 371 ALA 57 372 TYR 58 373 GLU 59 374 ARG 60 375 LYS 61 376 ASP 62 377 GLY 63 378 LYS 64 379 PHE 65 380 VAL 66 381 PHE 67 382 PHE 68 383 LYS 69 384 GLY 70 385 ASP 71 386 LYS 72 387 HIS 73 388 TRP 74 389 VAL 75 390 PHE 76 391 ASP 77 392 GLU 78 393 ALA 79 394 SER 80 395 LEU 81 396 GLU 82 397 PRO 83 398 GLY 84 399 TYR 85 400 PRO 86 401 LYS 87 402 HIS 88 403 ILE 89 404 LYS 90 405 GLU 91 406 LEU 92 407 GLY 93 408 ARG 94 409 GLY 95 410 LEU 96 411 PRO 97 412 THR 98 413 ASP 99 414 LYS 100 415 ILE 101 416 ASP 102 417 ALA 103 418 ALA 104 419 LEU 105 420 PHE 106 421 TRP 107 422 MET 108 423 PRO 109 424 ASN 110 425 GLY 111 426 LYS 112 427 THR 113 428 TYR 114 429 PHE 115 430 PHE 116 431 ARG 117 432 GLY 118 433 ASN 119 434 LYS 120 435 TYR 121 436 TYR 122 437 ARG 123 438 PHE 124 439 ASN 125 440 GLU 126 441 GLU 127 442 LEU 128 443 ARG 129 444 ALA 130 445 VAL 131 446 ASP 132 447 SER 133 448 GLU 134 449 TYR 135 450 PRO 136 451 LYS 137 452 ASN 138 453 ILE 139 454 LYS 140 455 VAL 141 456 TRP 142 457 GLU 143 458 GLY 144 459 ILE 145 460 PRO 146 461 GLU 147 462 SER 148 463 PRO 149 464 ARG 150 465 GLY 151 466 SER 152 467 PHE 153 468 MET 154 469 GLY 155 470 SER 156 471 ASP 157 472 GLU 158 473 VAL 159 474 PHE 160 475 THR 161 476 TYR 162 477 PHE 163 478 TYR 164 479 LYS 165 480 GLY 166 481 ASN 167 482 LYS 168 483 TYR 169 484 TRP 170 485 LYS 171 486 PHE 172 487 ASN 173 488 ASN 174 489 GLN 175 490 LYS 176 491 LEU 177 492 LYS 178 493 VAL 179 494 GLU 180 495 PRO 181 496 GLY 182 497 TYR 183 498 PRO 184 499 LYS 185 500 SER 186 501 ALA 187 502 LEU 188 503 ARG 189 504 ASP 190 505 TRP 191 506 MET 192 507 GLY 193 508 CYS 194 509 PRO 195 510 SER 196 511 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 24912.156 _Mol_thiol_state . _Details . _Residue_count 211 _Mol_residue_sequence ; STFSKLREQLGPVTQEFWDN LEKETEGLRQEMSKDLEEVK AKVQPYLDDFQKKWQEEMEL YRQKVEPYLDDFQKKWQEEM ELYRQKVEPLRAELQEGARQ KLHELQEKLSPLGEEMRDRA RAHVDALRTHLAPYSDELRQ RLAARLEALKENGGARLAEY HAKATEHLSTLSEKAKPALE DLRQGLLPVLESFKVSFLSA LEEYTKKLNTQ ; loop_ _Residue_seq_code _Residue_label 1 SER 2 THR 3 PHE 4 SER 5 LYS 6 LEU 7 ARG 8 GLU 9 GLN 10 LEU 11 GLY 12 PRO 13 VAL 14 THR 15 GLN 16 GLU 17 PHE 18 TRP 19 ASP 20 ASN 21 LEU 22 GLU 23 LYS 24 GLU 25 THR 26 GLU 27 GLY 28 LEU 29 ARG 30 GLN 31 GLU 32 MET 33 SER 34 LYS 35 ASP 36 LEU 37 GLU 38 GLU 39 VAL 40 LYS 41 ALA 42 LYS 43 VAL 44 GLN 45 PRO 46 TYR 47 LEU 48 ASP 49 ASP 50 PHE 51 GLN 52 LYS 53 LYS 54 TRP 55 GLN 56 GLU 57 GLU 58 MET 59 GLU 60 LEU 61 TYR 62 ARG 63 GLN 64 LYS 65 VAL 66 GLU 67 PRO 68 TYR 69 LEU 70 ASP 71 ASP 72 PHE 73 GLN 74 LYS 75 LYS 76 TRP 77 GLN 78 GLU 79 GLU 80 MET 81 GLU 82 LEU 83 TYR 84 ARG 85 GLN 86 LYS 87 VAL 88 GLU 89 PRO 90 LEU 91 ARG 92 ALA 93 GLU 94 LEU 95 GLN 96 GLU 97 GLY 98 ALA 99 ARG 100 GLN 101 LYS 102 LEU 103 HIS 104 GLU 105 LEU 106 GLN 107 GLU 108 LYS 109 LEU 110 SER 111 PRO 112 LEU 113 GLY 114 GLU 115 GLU 116 MET 117 ARG 118 ASP 119 ARG 120 ALA 121 ARG 122 ALA 123 HIS 124 VAL 125 ASP 126 ALA 127 LEU 128 ARG 129 THR 130 HIS 131 LEU 132 ALA 133 PRO 134 TYR 135 SER 136 ASP 137 GLU 138 LEU 139 ARG 140 GLN 141 ARG 142 LEU 143 ALA 144 ALA 145 ARG 146 LEU 147 GLU 148 ALA 149 LEU 150 LYS 151 GLU 152 ASN 153 GLY 154 GLY 155 ALA 156 ARG 157 LEU 158 ALA 159 GLU 160 TYR 161 HIS 162 ALA 163 LYS 164 ALA 165 THR 166 GLU 167 HIS 168 LEU 169 SER 170 THR 171 LEU 172 SER 173 GLU 174 LYS 175 ALA 176 LYS 177 PRO 178 ALA 179 LEU 180 GLU 181 ASP 182 LEU 183 ARG 184 GLN 185 GLY 186 LEU 187 LEU 188 PRO 189 VAL 190 LEU 191 GLU 192 SER 193 PHE 194 LYS 195 VAL 196 SER 197 PHE 198 LEU 199 SER 200 ALA 201 LEU 202 GLU 203 GLU 204 TYR 205 THR 206 LYS 207 LYS 208 LEU 209 ASN 210 THR 211 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_PX4 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_PX4 (1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE)" _BMRB_code PX4 _PDB_code PX4 _Molecular_mass 678.940 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O1 O1 O . 0 . ? O2 O2 O . 0 . ? P1 P1 P . 0 . ? O3 O3 O . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? N1 N1 N . 1 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? O4 O4 O . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? O5 O5 O . 0 . ? C9 C9 C . 0 . ? O6 O6 O . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? O7 O7 O . 0 . ? C23 C23 C . 0 . ? O8 O8 O . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? C33 C33 C . 0 . ? C34 C34 C . 0 . ? C35 C35 C . 0 . ? C36 C36 C . 0 . ? H1P H1P H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? H16 H16 H . 0 . ? H17 H17 H . 0 . ? H18 H18 H . 0 . ? H19 H19 H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H23 H23 H . 0 . ? H24 H24 H . 0 . ? H25 H25 H . 0 . ? H26 H26 H . 0 . ? H27 H27 H . 0 . ? H28 H28 H . 0 . ? H29 H29 H . 0 . ? H30 H30 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H33 H33 H . 0 . ? H34 H34 H . 0 . ? H35 H35 H . 0 . ? H36 H36 H . 0 . ? H37 H37 H . 0 . ? H38 H38 H . 0 . ? H39 H39 H . 0 . ? H40 H40 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H43 H43 H . 0 . ? H44 H44 H . 0 . ? H45 H45 H . 0 . ? H46 H46 H . 0 . ? H47 H47 H . 0 . ? H48 H48 H . 0 . ? H49 H49 H . 0 . ? H50 H50 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H53 H53 H . 0 . ? H54 H54 H . 0 . ? H55 H55 H . 0 . ? H56 H56 H . 0 . ? H57 H57 H . 0 . ? H58 H58 H . 0 . ? H59 H59 H . 0 . ? H60 H60 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H63 H63 H . 0 . ? H64 H64 H . 0 . ? H65 H65 H . 0 . ? H66 H66 H . 0 . ? H67 H67 H . 0 . ? H68 H68 H . 0 . ? H69 H69 H . 0 . ? H70 H70 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING O1 P1 ? ? SING O1 H1P ? ? DOUB O2 P1 ? ? SING P1 O3 ? ? SING P1 O4 ? ? SING O3 C1 ? ? SING C1 C2 ? ? SING C1 H1 ? ? SING C1 H2 ? ? SING C2 N1 ? ? SING C2 H3 ? ? SING C2 H4 ? ? SING N1 C3 ? ? SING N1 C4 ? ? SING N1 C5 ? ? SING C3 H5 ? ? SING C3 H6 ? ? SING C3 H7 ? ? SING C4 H8 ? ? SING C4 H9 ? ? SING C4 H10 ? ? SING C5 H11 ? ? SING C5 H12 ? ? SING C5 H13 ? ? SING O4 C6 ? ? SING C6 C7 ? ? SING C6 H14 ? ? SING C6 H15 ? ? SING C7 C8 ? ? SING C7 O7 ? ? SING C7 H16 ? ? SING C8 O5 ? ? SING C8 H17 ? ? SING C8 H18 ? ? SING O5 C9 ? ? DOUB C9 O6 ? ? SING C9 C10 ? ? SING C10 C11 ? ? SING C10 H19 ? ? SING C10 H20 ? ? SING C11 C12 ? ? SING C11 H21 ? ? SING C11 H22 ? ? SING C12 C13 ? ? SING C12 H23 ? ? SING C12 H24 ? ? SING C13 C14 ? ? SING C13 H25 ? ? SING C13 H26 ? ? SING C14 C15 ? ? SING C14 H27 ? ? SING C14 H28 ? ? SING C15 C16 ? ? SING C15 H29 ? ? SING C15 H30 ? ? SING C16 C17 ? ? SING C16 H31 ? ? SING C16 H32 ? ? SING C17 C18 ? ? SING C17 H33 ? ? SING C17 H34 ? ? SING C18 C19 ? ? SING C18 H35 ? ? SING C18 H36 ? ? SING C19 C20 ? ? SING C19 H37 ? ? SING C19 H38 ? ? SING C20 C21 ? ? SING C20 H39 ? ? SING C20 H40 ? ? SING C21 C22 ? ? SING C21 H41 ? ? SING C21 H42 ? ? SING C22 H43 ? ? SING C22 H44 ? ? SING C22 H45 ? ? SING O7 C23 ? ? DOUB C23 O8 ? ? SING C23 C24 ? ? SING C24 C25 ? ? SING C24 H46 ? ? SING C24 H47 ? ? SING C25 C26 ? ? SING C25 H48 ? ? SING C25 H49 ? ? SING C26 C27 ? ? SING C26 H50 ? ? SING C26 H51 ? ? SING C27 C28 ? ? SING C27 H52 ? ? SING C27 H53 ? ? SING C28 C29 ? ? SING C28 H54 ? ? SING C28 H55 ? ? SING C29 C30 ? ? SING C29 H56 ? ? SING C29 H57 ? ? SING C30 C31 ? ? SING C30 H58 ? ? SING C30 H59 ? ? SING C31 C32 ? ? SING C31 H60 ? ? SING C31 H61 ? ? SING C32 C33 ? ? SING C32 H62 ? ? SING C32 H63 ? ? SING C33 C34 ? ? SING C33 H64 ? ? SING C33 H65 ? ? SING C34 C35 ? ? SING C34 H66 ? ? SING C34 H67 ? ? SING C35 C36 ? ? SING C35 H68 ? ? SING C35 H69 ? ? SING C36 H70 ? ? SING C36 H71 ? ? SING C36 H72 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_NA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_NA (SODIUM ION)" _BMRB_code NA _PDB_code NA _Molecular_mass 22.990 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons NA NA NA . 1 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_CL _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CL (CHLORIDE ION)" _BMRB_code CL _PDB_code CL _Molecular_mass 35.453 _Mol_charge -1 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CL CL CL . -1 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens MMP14 $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens APOA1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . . $entity_2 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _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 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling Tri-HCl 20 mM 'natural abundance' NaCl 300 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % '[U-100% 2H]' $entity_1 90 uM '[U-2H; U-13C; U-15N]' MSP1D1 180 uM 'natural abundance' PX4 14.4 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name HADDOCK _Version HADDOCK2.1 loop_ _Vendor _Address _Electronic_address Bonvin . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NAMD _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Theoretical and Computational Biophysics Group in UIUC' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _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 ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name HMQC _Sample_label $sample_1 save_ save_TROSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY _Sample_label $sample_1 save_ save_CPMG-HMQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name CPMG-HMQC _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 300 . mM pH 7.2 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal indirect . . . 1.0 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label HMQC TROSY CPMG-HMQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 318 3 ILE H H 9.15228 . 1 2 318 3 ILE HD1 H 0.2386 . 1 3 318 3 ILE CD1 C 14.01135 . 1 4 318 3 ILE N N 131.86875 . 1 5 320 5 ASP H H 7.77475 . 1 6 320 5 ASP N N 119.08679 . 1 7 321 6 GLY H H 7.52464 . 1 8 321 6 GLY N N 103.72746 . 1 9 322 7 ASN H H 9.79611 . 1 10 322 7 ASN N N 116.11712 . 1 11 324 9 ASP H H 9.79224 . 1 12 324 9 ASP N N 122.57128 . 1 13 326 11 VAL H H 7.75803 . 1 14 326 11 VAL HG1 H 0.36875 . 2 15 326 11 VAL CG1 C 20.82441 . 2 16 326 11 VAL N N 123.46026 . 1 17 327 12 ALA H H 9.43728 . 1 18 327 12 ALA N N 126.83061 . 1 19 329 14 LEU HD1 H 0.20934 . 2 20 329 14 LEU HD2 H 0.96683 . 2 21 329 14 LEU CD1 C 21.73873 . 2 22 329 14 LEU CD2 C 26.65986 . 2 23 331 16 GLY H H 8.67044 . 1 24 331 16 GLY N N 103.25054 . 1 25 334 19 PHE H H 9.10558 . 1 26 334 19 PHE N N 125.30938 . 1 27 335 20 VAL H H 8.72922 . 1 28 335 20 VAL HG1 H 0.1187 . 2 29 335 20 VAL HG2 H 0.50621 . 2 30 335 20 VAL CG1 C 20.05812 . 2 31 335 20 VAL CG2 C 20.28509 . 2 32 335 20 VAL N N 122.40452 . 1 33 337 22 LYS H H 9.78737 . 1 34 337 22 LYS N N 124.42589 . 1 35 341 26 PHE H H 9.1129 . 1 36 341 26 PHE N N 115.22995 . 1 37 342 27 TRP H H 9.40712 . 1 38 342 27 TRP N N 116.47907 . 1 39 344 29 VAL H H 8.00339 . 1 40 344 29 VAL HG1 H 0.43133 . 2 41 344 29 VAL HG2 H 0.5958 . 2 42 344 29 VAL CG1 C 20.17349 . 2 43 344 29 VAL CG2 C 21.03247 . 2 44 344 29 VAL N N 122.20113 . 1 45 347 32 ASN H H 8.83504 . 1 46 347 32 ASN N N 111.51392 . 1 47 348 33 GLN H H 7.27815 . 1 48 348 33 GLN N N 113.81997 . 1 49 349 34 VAL H H 8.66362 . 1 50 349 34 VAL HG1 H 1.32109 . 2 51 349 34 VAL HG2 H 0.98059 . 2 52 349 34 VAL CG1 C 23.31542 . 2 53 349 34 VAL CG2 C 23.08597 . 2 54 349 34 VAL N N 123.95963 . 1 55 351 36 ASP H H 8.46479 . 1 56 351 36 ASP N N 121.07098 . 1 57 355 40 MET H H 8.45877 . 1 58 355 40 MET N N 119.02525 . 1 59 357 42 ILE H H 9.18267 . 1 60 357 42 ILE HD1 H 1.26183 . 1 61 357 42 ILE CD1 C 15.32023 . 1 62 357 42 ILE N N 127.69946 . 1 63 358 43 GLY H H 8.75045 . 1 64 358 43 GLY N N 103.34536 . 1 65 362 47 ARG H H 7.30586 . 1 66 362 47 ARG N N 123.09942 . 1 67 364 49 LEU HD1 H 0.3276 . 2 68 364 49 LEU CD1 C 23.52861 . 2 69 366 51 ALA H H 7.13 . 1 70 366 51 ALA N N 112.43843 . 1 71 368 53 ILE HD1 H 0.0242 . 1 72 368 53 ILE CD1 C 14.14592 . 1 73 370 55 THR H H 7.67711 . 1 74 370 55 THR N N 108.73282 . 1 75 372 57 TYR H H 9.0569 . 1 76 372 57 TYR N N 116.84172 . 1 77 373 58 GLU H H 8.51912 . 1 78 373 58 GLU N N 122.13047 . 1 79 376 61 ASP H H 7.7144 . 1 80 376 61 ASP N N 114.44261 . 1 81 377 62 GLY H H 8.13329 . 1 82 377 62 GLY N N 108.55319 . 1 83 378 63 LYS H H 7.46619 . 1 84 378 63 LYS N N 118.84708 . 1 85 379 64 PHE H H 8.67539 . 1 86 379 64 PHE N N 118.82904 . 1 87 380 65 VAL H H 8.88543 . 1 88 380 65 VAL HG1 H 0.63155 . 2 89 380 65 VAL HG2 H 0.67084 . 2 90 380 65 VAL CG1 C 22.63949 . 2 91 380 65 VAL CG2 C 20.89494 . 2 92 380 65 VAL N N 122.61545 . 1 93 381 66 PHE H H 8.88539 . 1 94 381 66 PHE N N 121.80597 . 1 95 382 67 PHE H H 8.97869 . 1 96 382 67 PHE N N 118.72302 . 1 97 383 68 LYS H H 9.00062 . 1 98 383 68 LYS N N 121.72233 . 1 99 384 69 GLY H H 9.24805 . 1 100 384 69 GLY N N 120.58908 . 1 101 386 71 LYS H H 7.99984 . 1 102 386 71 LYS N N 117.70091 . 1 103 388 73 TRP H H 9.31948 . 1 104 388 73 TRP N N 120.72156 . 1 105 389 74 VAL HG1 H 0.59383 . 2 106 389 74 VAL HG2 H 0.60859 . 2 107 389 74 VAL CG1 C 21.72989 . 2 108 389 74 VAL CG2 C 22.29243 . 2 109 390 75 PHE H H 9.6801 . 1 110 390 75 PHE N N 126.44814 . 1 111 391 76 ASP H H 8.70649 . 1 112 391 76 ASP N N 120.93292 . 1 113 394 79 SER H H 8.37701 . 1 114 394 79 SER N N 115.66329 . 1 115 395 80 LEU H H 8.75966 . 1 116 395 80 LEU HD1 H 0.49314 . 2 117 395 80 LEU HD2 H 0.52245 . 2 118 395 80 LEU CD1 C 24.18485 . 2 119 395 80 LEU CD2 C 24.84788 . 2 120 395 80 LEU N N 132.86439 . 1 121 396 81 GLU H H 8.48163 . 1 122 396 81 GLU N N 129.798 . 1 123 399 84 TYR H H 7.49144 . 1 124 399 84 TYR N N 116.95471 . 1 125 401 86 LYS H H 7.65751 . 1 126 401 86 LYS N N 115.53835 . 1 127 403 88 ILE HD1 H 0.5439 . 1 128 403 88 ILE CD1 C 13.27908 . 1 129 406 91 LEU HD1 H 1.263 . 2 130 406 91 LEU CD1 C 24.68606 . 2 131 408 93 ARG H H 8.12747 . 1 132 408 93 ARG N N 119.43089 . 1 133 410 95 LEU H H 7.4613 . 1 134 410 95 LEU HD1 H 0.0904 . 2 135 410 95 LEU HD2 H 0.07956 . 2 136 410 95 LEU CD1 C 25.45206 . 2 137 410 95 LEU CD2 C 23.51612 . 2 138 410 95 LEU N N 119.69242 . 1 139 412 97 THR H H 8.07746 . 1 140 412 97 THR N N 106.88421 . 1 141 413 98 ASP H H 8.70605 . 1 142 413 98 ASP N N 118.31584 . 1 143 415 100 ILE H H 9.07194 . 1 144 415 100 ILE HD1 H 0.1837 . 1 145 415 100 ILE CD1 C 10.58773 . 1 146 415 100 ILE N N 118.07708 . 1 147 417 102 ALA H H 7.59869 . 1 148 417 102 ALA N N 112.72524 . 1 149 419 104 LEU HD2 H 1.11344 . 2 150 419 104 LEU CD2 C 23.11539 . 2 151 420 105 PHE H H 9.11088 . 1 152 420 105 PHE N N 127.96184 . 1 153 421 106 TRP H H 9.22686 . 1 154 421 106 TRP N N 133.66714 . 1 155 422 107 MET H H 7.12899 . 1 156 422 107 MET N N 124.35748 . 1 157 424 109 ASN H H 7.03381 . 1 158 424 109 ASN N N 107.26947 . 1 159 425 110 GLY H H 8.35879 . 1 160 425 110 GLY N N 108.61569 . 1 161 427 112 THR H H 8.15505 . 1 162 427 112 THR N N 115.66717 . 1 163 428 113 TYR H H 9.52741 . 1 164 428 113 TYR N N 124.0643 . 1 165 430 115 PHE H H 9.3835 . 1 166 430 115 PHE N N 121.20289 . 1 167 431 116 ARG H H 9.11353 . 1 168 431 116 ARG N N 122.88392 . 1 169 432 117 GLY H H 10.13452 . 1 170 432 117 GLY N N 121.28404 . 1 171 434 119 LYS H H 8.51679 . 1 172 434 119 LYS N N 119.38124 . 1 173 439 124 ASN H H 7.80477 . 1 174 439 124 ASN N N 126.01181 . 1 175 441 126 GLU H H 8.30063 . 1 176 441 126 GLU N N 118.80082 . 1 177 442 127 LEU H H 7.42615 . 1 178 442 127 LEU HD1 H 0.86036 . 2 179 442 127 LEU CD1 C 22.26923 . 2 180 442 127 LEU N N 116.75662 . 1 181 444 129 ALA H H 7.13001 . 1 182 444 129 ALA N N 118.16448 . 1 183 446 131 ASP H H 8.33182 . 1 184 446 131 ASP N N 127.7301 . 1 185 447 132 SER H H 8.54029 . 1 186 447 132 SER N N 115.15759 . 1 187 448 133 GLU H H 8.8266 . 1 188 448 133 GLU N N 115.77197 . 1 189 451 136 LYS H H 7.80148 . 1 190 451 136 LYS N N 118.19108 . 1 191 452 137 ASN H H 8.63961 . 1 192 452 137 ASN N N 119.70183 . 1 193 453 138 ILE HD1 H 0.75741 . 1 194 453 138 ILE CD1 C 14.69595 . 1 195 454 139 LYS H H 8.79845 . 1 196 454 139 LYS N N 123.02652 . 1 197 455 140 VAL H H 7.42226 . 1 198 455 140 VAL HG1 H 1.24976 . 2 199 455 140 VAL CG1 C 22.32355 . 2 200 455 140 VAL N N 117.93918 . 1 201 456 141 TRP H H 8.03893 . 1 202 456 141 TRP N N 106.8682 . 1 203 457 142 GLU H H 7.92312 . 1 204 457 142 GLU N N 121.92019 . 1 205 459 144 ILE HD1 H 0.2028 . 1 206 459 144 ILE CD1 C 12.52587 . 1 207 461 146 GLU H H 7.53504 . 1 208 461 146 GLU N N 112.56138 . 1 209 462 147 SER H H 8.60897 . 1 210 462 147 SER N N 111.7985 . 1 211 466 151 SER H H 9.48271 . 1 212 466 151 SER N N 117.99558 . 1 213 467 152 PHE H H 8.19906 . 1 214 467 152 PHE N N 118.56928 . 1 215 468 153 MET H H 9.43209 . 1 216 468 153 MET N N 120.08558 . 1 217 473 158 VAL HG1 H 0.11629 . 2 218 473 158 VAL HG2 H 0.77507 . 2 219 473 158 VAL CG1 C 20.93307 . 2 220 473 158 VAL CG2 C 22.30312 . 2 221 475 160 THR H H 9.43969 . 1 222 475 160 THR N N 118.51308 . 1 223 476 161 TYR H H 9.30299 . 1 224 476 161 TYR N N 124.46781 . 1 225 477 162 PHE H H 8.71868 . 1 226 477 162 PHE N N 115.93074 . 1 227 478 163 TYR H H 9.10778 . 1 228 478 163 TYR N N 121.98658 . 1 229 483 168 TYR H H 8.59117 . 1 230 483 168 TYR N N 113.17532 . 1 231 486 171 PHE H H 9.88571 . 1 232 486 171 PHE N N 129.86324 . 1 233 489 174 GLN H H 8.58868 . 1 234 489 174 GLN N N 117.6957 . 1 235 490 175 LYS H H 7.4931 . 1 236 490 175 LYS N N 116.36652 . 1 237 491 176 LEU HD1 H 0.77275 . 2 238 491 176 LEU CD1 C 23.35229 . 2 239 492 177 LYS H H 6.574 . 1 240 492 177 LYS N N 111.68469 . 1 241 493 178 VAL HG1 H 1.46212 . 2 242 493 178 VAL HG2 H 1.40804 . 2 243 493 178 VAL CG1 C 22.74353 . 2 244 493 178 VAL CG2 C 24.58017 . 2 245 502 187 LEU HD1 H 0.94833 . 2 246 502 187 LEU CD1 C 23.6447 . 2 247 504 189 ASP H H 7.35636 . 1 248 504 189 ASP N N 114.96581 . 1 249 506 191 MET H H 6.627 . 1 250 506 191 MET N N 109.20885 . 1 251 507 192 GLY H H 7.90842 . 1 252 507 192 GLY N N 105.51267 . 1 253 508 193 CYS H H 7.98422 . 1 254 508 193 CYS N N 119.02975 . 1 stop_ save_