data_50251 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50251 _Entry.Title ; Heme-bound REV-ERBb ligand binding domain (LBD) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-04-29 _Entry.Accession_date 2020-04-29 _Entry.Last_release_date 2020-04-29 _Entry.Original_release_date 2020-04-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_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 Sarah Mosure . A. . 0000-0003-4477-5396 50251 2 Douglas Kojetin . J. . 0000-0001-8058-6168 50251 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50251 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 283 50251 '15N chemical shifts' 90 50251 '1H chemical shifts' 90 50251 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2021-12-15 . original BMRB . 50251 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50251 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33571111 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural basis for heme-dependent NCoR binding to the transcriptional repressor REV-ERBb ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Adv.' _Citation.Journal_name_full 'Science advances' _Citation.Journal_volume 7 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2375-2548 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first eabc6479 _Citation.Page_last eabc6479 _Citation.Year 2021 _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 Sarah Mosure S. A. . . 50251 1 2 Timothy Strutzenberg T. S. . . 50251 1 3 Jinsai Shang J. . . . 50251 1 4 Paola Munoz-Tello P. . . . 50251 1 5 Laura Solt L. A. . . 50251 1 6 Patrick Griffin P. R. . . 50251 1 7 Douglas Kojetin D. J. . . 50251 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50251 _Assembly.ID 1 _Assembly.Name 'REV-ERBb LBD' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic yes _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 LBD 1 $entity_1 . . yes native no no . . . 50251 1 2 Heme 2 $entity_HEM . . no native no no . . . 50251 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 . 1 CYS 6 6 SG . 2 . 2 HEM 1 1 FE . . . 384 CYS SG . . . 1000 HEM FE 50251 1 2 covalent single . 1 . 1 HIS 190 190 NE2 . 2 . 2 HEM 1 1 FE . . . 568 HIS NE2 . . . 1000 HEM FE 50251 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50251 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPHLVCPMSKSPYVDPHKSG HEIWEEFSMSFTPAVKEVVE FAKRIPGFRDLSQHDQVNLL KAGTFEVLMVRFASLFDAKE RTVTFLSGKKYSVDDLHSMG AGDLLNSMFEFSEKLNALQL SDEEMSLFTAVVLVSADRSG IENVNSVEALQETLIRALRT LIMKNHPNEASIFTKLLLKL PDLRSLNNMHSEELLAFKVH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 379,G 380,P 381,H ...... 576,K 577,V 578,H ; _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 200 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 379 GLY . 50251 1 2 380 PRO . 50251 1 3 381 HIS . 50251 1 4 382 LEU . 50251 1 5 383 VAL . 50251 1 6 384 CYS . 50251 1 7 385 PRO . 50251 1 8 386 MET . 50251 1 9 387 SER . 50251 1 10 388 LYS . 50251 1 11 389 SER . 50251 1 12 390 PRO . 50251 1 13 391 TYR . 50251 1 14 392 VAL . 50251 1 15 393 ASP . 50251 1 16 394 PRO . 50251 1 17 395 HIS . 50251 1 18 396 LYS . 50251 1 19 397 SER . 50251 1 20 398 GLY . 50251 1 21 399 HIS . 50251 1 22 400 GLU . 50251 1 23 401 ILE . 50251 1 24 402 TRP . 50251 1 25 403 GLU . 50251 1 26 404 GLU . 50251 1 27 405 PHE . 50251 1 28 406 SER . 50251 1 29 407 MET . 50251 1 30 408 SER . 50251 1 31 409 PHE . 50251 1 32 410 THR . 50251 1 33 411 PRO . 50251 1 34 412 ALA . 50251 1 35 413 VAL . 50251 1 36 414 LYS . 50251 1 37 415 GLU . 50251 1 38 416 VAL . 50251 1 39 417 VAL . 50251 1 40 418 GLU . 50251 1 41 419 PHE . 50251 1 42 420 ALA . 50251 1 43 421 LYS . 50251 1 44 422 ARG . 50251 1 45 423 ILE . 50251 1 46 424 PRO . 50251 1 47 425 GLY . 50251 1 48 426 PHE . 50251 1 49 427 ARG . 50251 1 50 428 ASP . 50251 1 51 429 LEU . 50251 1 52 430 SER . 50251 1 53 431 GLN . 50251 1 54 432 HIS . 50251 1 55 433 ASP . 50251 1 56 434 GLN . 50251 1 57 435 VAL . 50251 1 58 436 ASN . 50251 1 59 437 LEU . 50251 1 60 438 LEU . 50251 1 61 439 LYS . 50251 1 62 440 ALA . 50251 1 63 441 GLY . 50251 1 64 442 THR . 50251 1 65 443 PHE . 50251 1 66 444 GLU . 50251 1 67 445 VAL . 50251 1 68 446 LEU . 50251 1 69 447 MET . 50251 1 70 448 VAL . 50251 1 71 449 ARG . 50251 1 72 450 PHE . 50251 1 73 451 ALA . 50251 1 74 452 SER . 50251 1 75 453 LEU . 50251 1 76 454 PHE . 50251 1 77 455 ASP . 50251 1 78 456 ALA . 50251 1 79 457 LYS . 50251 1 80 458 GLU . 50251 1 81 459 ARG . 50251 1 82 460 THR . 50251 1 83 461 VAL . 50251 1 84 462 THR . 50251 1 85 463 PHE . 50251 1 86 464 LEU . 50251 1 87 465 SER . 50251 1 88 466 GLY . 50251 1 89 467 LYS . 50251 1 90 468 LYS . 50251 1 91 469 TYR . 50251 1 92 470 SER . 50251 1 93 471 VAL . 50251 1 94 472 ASP . 50251 1 95 473 ASP . 50251 1 96 474 LEU . 50251 1 97 475 HIS . 50251 1 98 476 SER . 50251 1 99 477 MET . 50251 1 100 478 GLY . 50251 1 101 479 ALA . 50251 1 102 480 GLY . 50251 1 103 481 ASP . 50251 1 104 482 LEU . 50251 1 105 483 LEU . 50251 1 106 484 ASN . 50251 1 107 485 SER . 50251 1 108 486 MET . 50251 1 109 487 PHE . 50251 1 110 488 GLU . 50251 1 111 489 PHE . 50251 1 112 490 SER . 50251 1 113 491 GLU . 50251 1 114 492 LYS . 50251 1 115 493 LEU . 50251 1 116 494 ASN . 50251 1 117 495 ALA . 50251 1 118 496 LEU . 50251 1 119 497 GLN . 50251 1 120 498 LEU . 50251 1 121 499 SER . 50251 1 122 500 ASP . 50251 1 123 501 GLU . 50251 1 124 502 GLU . 50251 1 125 503 MET . 50251 1 126 504 SER . 50251 1 127 505 LEU . 50251 1 128 506 PHE . 50251 1 129 507 THR . 50251 1 130 508 ALA . 50251 1 131 509 VAL . 50251 1 132 510 VAL . 50251 1 133 511 LEU . 50251 1 134 512 VAL . 50251 1 135 513 SER . 50251 1 136 514 ALA . 50251 1 137 515 ASP . 50251 1 138 516 ARG . 50251 1 139 517 SER . 50251 1 140 518 GLY . 50251 1 141 519 ILE . 50251 1 142 520 GLU . 50251 1 143 521 ASN . 50251 1 144 522 VAL . 50251 1 145 523 ASN . 50251 1 146 524 SER . 50251 1 147 525 VAL . 50251 1 148 526 GLU . 50251 1 149 527 ALA . 50251 1 150 528 LEU . 50251 1 151 529 GLN . 50251 1 152 530 GLU . 50251 1 153 531 THR . 50251 1 154 532 LEU . 50251 1 155 533 ILE . 50251 1 156 534 ARG . 50251 1 157 535 ALA . 50251 1 158 536 LEU . 50251 1 159 537 ARG . 50251 1 160 538 THR . 50251 1 161 539 LEU . 50251 1 162 540 ILE . 50251 1 163 541 MET . 50251 1 164 542 LYS . 50251 1 165 543 ASN . 50251 1 166 544 HIS . 50251 1 167 545 PRO . 50251 1 168 546 ASN . 50251 1 169 547 GLU . 50251 1 170 548 ALA . 50251 1 171 549 SER . 50251 1 172 550 ILE . 50251 1 173 551 PHE . 50251 1 174 552 THR . 50251 1 175 553 LYS . 50251 1 176 554 LEU . 50251 1 177 555 LEU . 50251 1 178 556 LEU . 50251 1 179 557 LYS . 50251 1 180 558 LEU . 50251 1 181 559 PRO . 50251 1 182 560 ASP . 50251 1 183 561 LEU . 50251 1 184 562 ARG . 50251 1 185 563 SER . 50251 1 186 564 LEU . 50251 1 187 565 ASN . 50251 1 188 566 ASN . 50251 1 189 567 MET . 50251 1 190 568 HIS . 50251 1 191 569 SER . 50251 1 192 570 GLU . 50251 1 193 571 GLU . 50251 1 194 572 LEU . 50251 1 195 573 LEU . 50251 1 196 574 ALA . 50251 1 197 575 PHE . 50251 1 198 576 LYS . 50251 1 199 577 VAL . 50251 1 200 578 HIS . 50251 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50251 1 . PRO 2 2 50251 1 . HIS 3 3 50251 1 . LEU 4 4 50251 1 . VAL 5 5 50251 1 . CYS 6 6 50251 1 . PRO 7 7 50251 1 . MET 8 8 50251 1 . SER 9 9 50251 1 . LYS 10 10 50251 1 . SER 11 11 50251 1 . PRO 12 12 50251 1 . TYR 13 13 50251 1 . VAL 14 14 50251 1 . ASP 15 15 50251 1 . PRO 16 16 50251 1 . HIS 17 17 50251 1 . LYS 18 18 50251 1 . SER 19 19 50251 1 . GLY 20 20 50251 1 . HIS 21 21 50251 1 . GLU 22 22 50251 1 . ILE 23 23 50251 1 . TRP 24 24 50251 1 . GLU 25 25 50251 1 . GLU 26 26 50251 1 . PHE 27 27 50251 1 . SER 28 28 50251 1 . MET 29 29 50251 1 . SER 30 30 50251 1 . PHE 31 31 50251 1 . THR 32 32 50251 1 . PRO 33 33 50251 1 . ALA 34 34 50251 1 . VAL 35 35 50251 1 . LYS 36 36 50251 1 . GLU 37 37 50251 1 . VAL 38 38 50251 1 . VAL 39 39 50251 1 . GLU 40 40 50251 1 . PHE 41 41 50251 1 . ALA 42 42 50251 1 . LYS 43 43 50251 1 . ARG 44 44 50251 1 . ILE 45 45 50251 1 . PRO 46 46 50251 1 . GLY 47 47 50251 1 . PHE 48 48 50251 1 . ARG 49 49 50251 1 . ASP 50 50 50251 1 . LEU 51 51 50251 1 . SER 52 52 50251 1 . GLN 53 53 50251 1 . HIS 54 54 50251 1 . ASP 55 55 50251 1 . GLN 56 56 50251 1 . VAL 57 57 50251 1 . ASN 58 58 50251 1 . LEU 59 59 50251 1 . LEU 60 60 50251 1 . LYS 61 61 50251 1 . ALA 62 62 50251 1 . GLY 63 63 50251 1 . THR 64 64 50251 1 . PHE 65 65 50251 1 . GLU 66 66 50251 1 . VAL 67 67 50251 1 . LEU 68 68 50251 1 . MET 69 69 50251 1 . VAL 70 70 50251 1 . ARG 71 71 50251 1 . PHE 72 72 50251 1 . ALA 73 73 50251 1 . SER 74 74 50251 1 . LEU 75 75 50251 1 . PHE 76 76 50251 1 . ASP 77 77 50251 1 . ALA 78 78 50251 1 . LYS 79 79 50251 1 . GLU 80 80 50251 1 . ARG 81 81 50251 1 . THR 82 82 50251 1 . VAL 83 83 50251 1 . THR 84 84 50251 1 . PHE 85 85 50251 1 . LEU 86 86 50251 1 . SER 87 87 50251 1 . GLY 88 88 50251 1 . LYS 89 89 50251 1 . LYS 90 90 50251 1 . TYR 91 91 50251 1 . SER 92 92 50251 1 . VAL 93 93 50251 1 . ASP 94 94 50251 1 . ASP 95 95 50251 1 . LEU 96 96 50251 1 . HIS 97 97 50251 1 . SER 98 98 50251 1 . MET 99 99 50251 1 . GLY 100 100 50251 1 . ALA 101 101 50251 1 . GLY 102 102 50251 1 . ASP 103 103 50251 1 . LEU 104 104 50251 1 . LEU 105 105 50251 1 . ASN 106 106 50251 1 . SER 107 107 50251 1 . MET 108 108 50251 1 . PHE 109 109 50251 1 . GLU 110 110 50251 1 . PHE 111 111 50251 1 . SER 112 112 50251 1 . GLU 113 113 50251 1 . LYS 114 114 50251 1 . LEU 115 115 50251 1 . ASN 116 116 50251 1 . ALA 117 117 50251 1 . LEU 118 118 50251 1 . GLN 119 119 50251 1 . LEU 120 120 50251 1 . SER 121 121 50251 1 . ASP 122 122 50251 1 . GLU 123 123 50251 1 . GLU 124 124 50251 1 . MET 125 125 50251 1 . SER 126 126 50251 1 . LEU 127 127 50251 1 . PHE 128 128 50251 1 . THR 129 129 50251 1 . ALA 130 130 50251 1 . VAL 131 131 50251 1 . VAL 132 132 50251 1 . LEU 133 133 50251 1 . VAL 134 134 50251 1 . SER 135 135 50251 1 . ALA 136 136 50251 1 . ASP 137 137 50251 1 . ARG 138 138 50251 1 . SER 139 139 50251 1 . GLY 140 140 50251 1 . ILE 141 141 50251 1 . GLU 142 142 50251 1 . ASN 143 143 50251 1 . VAL 144 144 50251 1 . ASN 145 145 50251 1 . SER 146 146 50251 1 . VAL 147 147 50251 1 . GLU 148 148 50251 1 . ALA 149 149 50251 1 . LEU 150 150 50251 1 . GLN 151 151 50251 1 . GLU 152 152 50251 1 . THR 153 153 50251 1 . LEU 154 154 50251 1 . ILE 155 155 50251 1 . ARG 156 156 50251 1 . ALA 157 157 50251 1 . LEU 158 158 50251 1 . ARG 159 159 50251 1 . THR 160 160 50251 1 . LEU 161 161 50251 1 . ILE 162 162 50251 1 . MET 163 163 50251 1 . LYS 164 164 50251 1 . ASN 165 165 50251 1 . HIS 166 166 50251 1 . PRO 167 167 50251 1 . ASN 168 168 50251 1 . GLU 169 169 50251 1 . ALA 170 170 50251 1 . SER 171 171 50251 1 . ILE 172 172 50251 1 . PHE 173 173 50251 1 . THR 174 174 50251 1 . LYS 175 175 50251 1 . LEU 176 176 50251 1 . LEU 177 177 50251 1 . LEU 178 178 50251 1 . LYS 179 179 50251 1 . LEU 180 180 50251 1 . PRO 181 181 50251 1 . ASP 182 182 50251 1 . LEU 183 183 50251 1 . ARG 184 184 50251 1 . SER 185 185 50251 1 . LEU 186 186 50251 1 . ASN 187 187 50251 1 . ASN 188 188 50251 1 . MET 189 189 50251 1 . HIS 190 190 50251 1 . SER 191 191 50251 1 . GLU 192 192 50251 1 . GLU 193 193 50251 1 . LEU 194 194 50251 1 . LEU 195 195 50251 1 . ALA 196 196 50251 1 . PHE 197 197 50251 1 . LYS 198 198 50251 1 . VAL 199 199 50251 1 . HIS 200 200 50251 1 stop_ save_ save_entity_HEM _Entity.Sf_category entity _Entity.Sf_framecode entity_HEM _Entity.Entry_ID 50251 _Entity.ID 2 _Entity.BMRB_code HEM _Entity.Name entity_HEM _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 HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic yes _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 616.487 _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 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 50251 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 50251 2 HEM 'Three letter code' 50251 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 HEM $chem_comp_HEM 50251 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50251 _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 . . . . . . . . . . . . . 50251 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50251 _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' . . . Escherichia coli BL21/DE3 . . plasmid . . pET46 . . . 50251 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 50251 _Chem_comp.ID HEM _Chem_comp.Provenance PDB _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEM _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2016-01-20 _Chem_comp.Modified_date 2016-01-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all 75 _Chem_comp.Number_atoms_nh 43 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; ; _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 HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic yes _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3IA3 _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 C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O SMILES ACDLabs 12.01 50251 HEM CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C SMILES CACTVS 3.385 50251 HEM CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C SMILES_CANONICAL CACTVS 3.385 50251 HEM Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 50251 HEM Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 50251 HEM ; InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; ; InChI InChI 1.03 50251 HEM KABFMIBPWCXCRK-RGGAHWMASA-L InChIKey InChI 1.03 50251 HEM 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 '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 50251 HEM [3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron 'SYSTEMATIC NAME' ACDLabs 12.01 50251 HEM 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 CHA CHA CHA CHA . C . . N 0 . . . 1 no no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 50251 HEM CHB CHB CHB CHB . C . . N 0 . . . 1 no no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 50251 HEM CHC CHC CHC CHC . C . . N 0 . . . 1 no no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 50251 HEM CHD CHD CHD CHD . C . . N 0 . . . 1 no no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 50251 HEM C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 50251 HEM C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 50251 HEM C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 50251 HEM C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 50251 HEM CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 50251 HEM CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 50251 HEM CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 50251 HEM CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 50251 HEM O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 50251 HEM O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 50251 HEM C1B C1B C1B C1B . C . . N 0 . . . 1 no no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 50251 HEM C2B C2B C2B C2B . C . . N 0 . . . 1 no no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 50251 HEM C3B C3B C3B C3B . C . . N 0 . . . 1 no no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 50251 HEM C4B C4B C4B C4B . C . . N 0 . . . 1 no no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 50251 HEM CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 50251 HEM CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 50251 HEM CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 50251 HEM C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 50251 HEM C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 50251 HEM C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 50251 HEM C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 50251 HEM CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 50251 HEM CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 50251 HEM CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 50251 HEM C1D C1D C1D C1D . C . . N 0 . . . 1 no no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 50251 HEM C2D C2D C2D C2D . C . . N 0 . . . 1 no no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 50251 HEM C3D C3D C3D C3D . C . . N 0 . . . 1 no no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 50251 HEM C4D C4D C4D C4D . C . . N 0 . . . 1 no no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 50251 HEM CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 50251 HEM CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 50251 HEM CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 50251 HEM CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 50251 HEM O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 50251 HEM O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 50251 HEM NA NA NA NA . N . . N 0 . . . 1 yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 50251 HEM NB NB NB NB . N . . N 0 . . . 1 no no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 50251 HEM NC NC NC NC . N . . N 0 . . . 1 yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 50251 HEM ND ND ND ND . N . . N 0 . . . 1 no no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 50251 HEM FE FE FE FE . FE . . N 0 . . . 0 no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 50251 HEM HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 50251 HEM HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 50251 HEM HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 50251 HEM HMA HMA HMA HMA . H . . N 0 . . . 1 no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 50251 HEM HMAA HMAA HMAA HMAA . H . . N 0 . . . 0 no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 50251 HEM HMAB HMAB HMAB HMAB . H . . N 0 . . . 0 no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 50251 HEM HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . 3.905 . -15.575 . 40.197 . -3.662 -3.862 0.782 50 . 50251 HEM HAAA HAAA HAAA HAAA . H . . N 0 . . . 0 no no . . . . 3.268 . -16.991 . 41.102 . -4.024 -2.121 0.869 51 . 50251 HEM HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . 5.368 . -18.237 . 40.627 . -3.825 -1.956 -1.597 52 . 50251 HEM HBAA HBAA HBAA HBAA . H . . N 0 . . . 0 no no . . . . 6.004 . -16.819 . 39.725 . -3.464 -3.697 -1.684 53 . 50251 HEM HMB HMB HMB HMB . H . . N 0 . . . 1 no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 50251 HEM HMBA HMBA HMBA HMBA . H . . N 0 . . . 0 no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 50251 HEM HMBB HMBB HMBB HMBB . H . . N 0 . . . 0 no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 50251 HEM HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 50251 HEM HBB HBB HBB HBB . H . . N 0 . . . 1 no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 50251 HEM HBBA HBBA HBBA HBBA . H . . N 0 . . . 0 no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 50251 HEM HMC HMC HMC HMC . H . . N 0 . . . 1 no no . . . . 0.153 . -25.793 . 33.346 . 6.554 1.949 -0.639 60 . 50251 HEM HMCA HMCA HMCA HMCA . H . . N 0 . . . 0 no no . . . . -0.196 . -24.182 . 32.634 . 6.110 3.316 -1.689 61 . 50251 HEM HMCB HMCB HMCB HMCB . H . . N 0 . . . 0 no no . . . . 1.472 . -24.846 . 32.578 . 6.362 3.578 0.053 62 . 50251 HEM HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 50251 HEM HBC HBC HBC HBC . H . . N 0 . . . 1 no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 50251 HEM HBCA HBCA HBCA HBCA . H . . N 0 . . . 0 no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 50251 HEM HMD HMD HMD HMD . H . . N 0 . . . 1 no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 50251 HEM HMDA HMDA HMDA HMDA . H . . N 0 . . . 0 no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 50251 HEM HMDB HMDB HMDB HMDB . H . . N 0 . . . 0 no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 50251 HEM HAD HAD HAD HAD . H . . N 0 . . . 1 no no . . . . 2.055 . -22.216 . 42.999 . -4.052 1.687 1.738 69 . 50251 HEM HADA HADA HADA HADA . H . . N 0 . . . 0 no no . . . . 2.943 . -20.719 . 42.554 . -3.893 3.459 1.677 70 . 50251 HEM HBD HBD HBD HBD . H . . N 0 . . . 1 no no . . . . 0.767 . -19.646 . 41.835 . -4.262 3.408 -0.775 71 . 50251 HEM HBDA HBDA HBDA HBDA . H . . N 0 . . . 0 no no . . . . -0.119 . -21.141 . 42.290 . -4.421 1.636 -0.714 72 . 50251 HEM H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 50251 HEM H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 50251 HEM HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 50251 HEM 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 CHA C1A no N 1 . 50251 HEM 2 . DOUB CHA C4D no N 2 . 50251 HEM 3 . SING CHA HHA no N 3 . 50251 HEM 4 . SING CHB C4A no N 4 . 50251 HEM 5 . DOUB CHB C1B no N 5 . 50251 HEM 6 . SING CHB HHB no N 6 . 50251 HEM 7 . SING CHC C4B no N 7 . 50251 HEM 8 . DOUB CHC C1C no N 8 . 50251 HEM 9 . SING CHC HHC no N 9 . 50251 HEM 10 . DOUB CHD C4C no N 10 . 50251 HEM 11 . SING CHD C1D no N 11 . 50251 HEM 12 . SING CHD HHD no N 12 . 50251 HEM 13 . DOUB C1A C2A yes N 13 . 50251 HEM 14 . SING C1A NA yes N 14 . 50251 HEM 15 . SING C2A C3A yes N 15 . 50251 HEM 16 . SING C2A CAA no N 16 . 50251 HEM 17 . DOUB C3A C4A yes N 17 . 50251 HEM 18 . SING C3A CMA no N 18 . 50251 HEM 19 . SING C4A NA yes N 19 . 50251 HEM 20 . SING CMA HMA no N 20 . 50251 HEM 21 . SING CMA HMAA no N 21 . 50251 HEM 22 . SING CMA HMAB no N 22 . 50251 HEM 23 . SING CAA CBA no N 23 . 50251 HEM 24 . SING CAA HAA no N 24 . 50251 HEM 25 . SING CAA HAAA no N 25 . 50251 HEM 26 . SING CBA CGA no N 26 . 50251 HEM 27 . SING CBA HBA no N 27 . 50251 HEM 28 . SING CBA HBAA no N 28 . 50251 HEM 29 . DOUB CGA O1A no N 29 . 50251 HEM 30 . SING CGA O2A no N 30 . 50251 HEM 31 . SING C1B C2B no N 31 . 50251 HEM 32 . SING C1B NB no N 32 . 50251 HEM 33 . DOUB C2B C3B no N 33 . 50251 HEM 34 . SING C2B CMB no N 34 . 50251 HEM 35 . SING C3B C4B no N 35 . 50251 HEM 36 . SING C3B CAB no N 36 . 50251 HEM 37 . DOUB C4B NB no N 37 . 50251 HEM 38 . SING CMB HMB no N 38 . 50251 HEM 39 . SING CMB HMBA no N 39 . 50251 HEM 40 . SING CMB HMBB no N 40 . 50251 HEM 41 . DOUB CAB CBB no N 41 . 50251 HEM 42 . SING CAB HAB no N 42 . 50251 HEM 43 . SING CBB HBB no N 43 . 50251 HEM 44 . SING CBB HBBA no N 44 . 50251 HEM 45 . SING C1C C2C yes N 45 . 50251 HEM 46 . SING C1C NC yes N 46 . 50251 HEM 47 . DOUB C2C C3C yes N 47 . 50251 HEM 48 . SING C2C CMC no N 48 . 50251 HEM 49 . SING C3C C4C yes N 49 . 50251 HEM 50 . SING C3C CAC no N 50 . 50251 HEM 51 . SING C4C NC yes N 51 . 50251 HEM 52 . SING CMC HMC no N 52 . 50251 HEM 53 . SING CMC HMCA no N 53 . 50251 HEM 54 . SING CMC HMCB no N 54 . 50251 HEM 55 . DOUB CAC CBC no N 55 . 50251 HEM 56 . SING CAC HAC no N 56 . 50251 HEM 57 . SING CBC HBC no N 57 . 50251 HEM 58 . SING CBC HBCA no N 58 . 50251 HEM 59 . SING C1D C2D no N 59 . 50251 HEM 60 . DOUB C1D ND no N 60 . 50251 HEM 61 . DOUB C2D C3D no N 61 . 50251 HEM 62 . SING C2D CMD no N 62 . 50251 HEM 63 . SING C3D C4D no N 63 . 50251 HEM 64 . SING C3D CAD no N 64 . 50251 HEM 65 . SING C4D ND no N 65 . 50251 HEM 66 . SING CMD HMD no N 66 . 50251 HEM 67 . SING CMD HMDA no N 67 . 50251 HEM 68 . SING CMD HMDB no N 68 . 50251 HEM 69 . SING CAD CBD no N 69 . 50251 HEM 70 . SING CAD HAD no N 70 . 50251 HEM 71 . SING CAD HADA no N 71 . 50251 HEM 72 . SING CBD CGD no N 72 . 50251 HEM 73 . SING CBD HBD no N 73 . 50251 HEM 74 . SING CBD HBDA no N 74 . 50251 HEM 75 . DOUB CGD O1D no N 75 . 50251 HEM 76 . SING CGD O2D no N 76 . 50251 HEM 77 . SING O2A H2A no N 77 . 50251 HEM 78 . SING O2D H2D no N 78 . 50251 HEM 79 . SING FE NA no N 79 . 50251 HEM 80 . SING FE NB no N 80 . 50251 HEM 81 . SING FE NC no N 81 . 50251 HEM 82 . SING FE ND no N 82 . 50251 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50251 _Sample.ID 1 _Sample.Name '2H,13C,15N-labeled sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'REV-ERBb LBD' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 1 . . mM . . . . 50251 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 50251 _Sample_condition_list.ID 1 _Sample_condition_list.Name '3L sample' _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' 50 . mM 50251 1 pH 7.4 . pH 50251 1 pressure 1 . atm 50251 1 temperature 298 . K 50251 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50251 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50251 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50251 _Software.ID 2 _Software.Type . _Software.Name 'NMRFx Processor' _Software.Version 10.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50251 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50251 _Software.ID 3 _Software.Type . _Software.Name NMRViewJ _Software.Version 9.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' . 50251 3 'peak picking' . 50251 3 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 50251 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 700' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50251 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50251 1 2 '2D TROSY 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50251 1 3 '3D TROSY-HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50251 1 4 '3D TROSY-HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50251 1 5 '3D TROSY-HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50251 1 6 '3D TROSY-HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50251 1 7 '3D TROSY-HN(CA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50251 1 8 '3D TROSY-HN(COCA)CB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50251 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 50251 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'backbone chemical shifts' _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 0.00 na indirect 0.251449530 . . . . . 50251 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50251 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50251 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 50251 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'backbone chemical shift assignments' _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 3 '3D TROSY-HNCO' . . . 50251 1 4 '3D TROSY-HN(CA)CO' . . . 50251 1 5 '3D TROSY-HNCA' . . . 50251 1 6 '3D TROSY-HN(CO)CA' . . . 50251 1 7 '3D TROSY-HN(CA)CB' . . . 50251 1 8 '3D TROSY-HN(COCA)CB' . . . 50251 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 50251 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 12 12 PRO C C 13 176.1157 0.0000 . 1 . . 19011 . . 390 PRO C . 50251 1 2 . 1 . 1 12 12 PRO CA C 13 62.2833 0.0000 . 1 . . 19611 . . 390 PRO CA . 50251 1 3 . 1 . 1 12 12 PRO CB C 13 30.5161 0.0000 . 1 . . 18360 . . 390 PRO CB . 50251 1 4 . 1 . 1 13 13 TYR H H 1 7.7064 0.0000 . 1 . . 19609 . . 391 TYR H . 50251 1 5 . 1 . 1 13 13 TYR C C 13 175.5976 0.0000 . 1 . . 19002 . . 391 TYR C . 50251 1 6 . 1 . 1 13 13 TYR CA C 13 57.2266 0.0000 . 1 . . 19626 . . 391 TYR CA . 50251 1 7 . 1 . 1 13 13 TYR CB C 13 37.6222 0.0000 . 1 . . 18360 . . 391 TYR CB . 50251 1 8 . 1 . 1 13 13 TYR N N 15 119.8772 0.0000 . 1 . . 19610 . . 391 TYR N . 50251 1 9 . 1 . 1 14 14 VAL H H 1 8.0135 0.0000 . 1 . . 18865 . . 392 VAL H . 50251 1 10 . 1 . 1 14 14 VAL C C 13 174.9539 0.0000 . 1 . . 18867 . . 392 VAL C . 50251 1 11 . 1 . 1 14 14 VAL CA C 13 59.5060 0.0000 . 1 . . 19479 . . 392 VAL CA . 50251 1 12 . 1 . 1 14 14 VAL CB C 13 32.8110 0.0000 . 1 . . 18213 . . 392 VAL CB . 50251 1 13 . 1 . 1 14 14 VAL N N 15 122.1753 0.0000 . 1 . . 18866 . . 392 VAL N . 50251 1 14 . 1 . 1 15 15 ASP H H 1 8.3638 0.0000 . 1 . . 21502 . . 393 ASP H . 50251 1 15 . 1 . 1 15 15 ASP C C 13 175.6591 0.0000 . 1 . . 18780 . . 393 ASP C . 50251 1 16 . 1 . 1 15 15 ASP CA C 13 51.2277 0.0000 . 1 . . 19362 . . 393 ASP CA . 50251 1 17 . 1 . 1 15 15 ASP CB C 13 41.0523 0.0000 . 1 . . 18093 . . 393 ASP CB . 50251 1 18 . 1 . 1 15 15 ASP N N 15 126.5583 0.0000 . 1 . . 21503 . . 393 ASP N . 50251 1 19 . 1 . 1 16 16 PRO C C 13 177.0651 0.0000 . 1 . . 19107 . . 394 PRO C . 50251 1 20 . 1 . 1 16 16 PRO CA C 13 63.0294 0.0000 . 1 . . 19770 . . 394 PRO CA . 50251 1 21 . 1 . 1 16 16 PRO CB C 13 30.9740 0.0000 . 1 . . 18501 . . 394 PRO CB . 50251 1 22 . 1 . 1 17 17 HIS H H 1 8.5430 0.0000 . 1 . . . . . 395 HIS H . 50251 1 23 . 1 . 1 17 17 HIS C C 13 175.7923 0.0000 . 1 . . 19113 . . 395 HIS C . 50251 1 24 . 1 . 1 17 17 HIS CA C 13 55.4747 0.0000 . 1 . . 19776 . . 395 HIS CA . 50251 1 25 . 1 . 1 17 17 HIS CB C 13 28.6034 0.0000 . 1 . . 18507 . . 395 HIS CB . 50251 1 26 . 1 . 1 17 17 HIS N N 15 116.9309 0.0000 . 1 . . . . . 395 HIS N . 50251 1 27 . 1 . 1 18 18 LYS H H 1 7.1662 0.0000 . 1 . . . . . 396 LYS H . 50251 1 28 . 1 . 1 18 18 LYS C C 13 176.0576 0.0000 . 1 . . 18981 . . 396 LYS C . 50251 1 29 . 1 . 1 18 18 LYS CA C 13 55.2782 0.0000 . 1 . . 19608 . . 396 LYS CA . 50251 1 30 . 1 . 1 18 18 LYS CB C 13 33.8850 0.0000 . 1 . . 18333 . . 396 LYS CB . 50251 1 31 . 1 . 1 18 18 LYS N N 15 120.2645 0.0000 . 1 . . . . . 396 LYS N . 50251 1 32 . 1 . 1 19 19 SER H H 1 8.9054 0.0000 . 1 . . . . . 397 SER H . 50251 1 33 . 1 . 1 19 19 SER C C 13 175.1765 0.0000 . 1 . . 19086 . . 397 SER C . 50251 1 34 . 1 . 1 19 19 SER CA C 13 56.7714 0.0000 . 1 . . 19743 . . 397 SER CA . 50251 1 35 . 1 . 1 19 19 SER CB C 13 65.0363 0.0000 . 1 . . 18468 . . 397 SER CB . 50251 1 36 . 1 . 1 19 19 SER N N 15 118.2344 0.0000 . 1 . . . . . 397 SER N . 50251 1 37 . 1 . 1 20 20 GLY H H 1 9.0220 0.0000 . 1 . . . . . 398 GLY H . 50251 1 38 . 1 . 1 20 20 GLY C C 13 176.8584 0.0000 . 1 . . 19197 . . 398 GLY C . 50251 1 39 . 1 . 1 20 20 GLY CA C 13 47.0756 0.0000 . 1 . . 19962 . . 398 GLY CA . 50251 1 40 . 1 . 1 20 20 GLY N N 15 109.6471 0.0000 . 1 . . . . . 398 GLY N . 50251 1 41 . 1 . 1 21 21 HIS C C 13 177.6413 0.0000 . 1 . . 18954 . . 399 HIS C . 50251 1 42 . 1 . 1 21 21 HIS CA C 13 58.9825 0.0000 . 1 . . 21144 . . 399 HIS CA . 50251 1 43 . 1 . 1 21 21 HIS CB C 13 29.0647 0.0000 . 1 . . 20157 . . 399 HIS CB . 50251 1 44 . 1 . 1 22 22 GLU H H 1 7.5781 0.0000 . 1 . . 18928 . . 400 GLU H . 50251 1 45 . 1 . 1 22 22 GLU C C 13 180.0048 0.0000 . 1 . . 18930 . . 400 GLU C . 50251 1 46 . 1 . 1 22 22 GLU CA C 13 58.5454 0.0000 . 1 . . 19566 . . 400 GLU CA . 50251 1 47 . 1 . 1 22 22 GLU CB C 13 29.3401 0.0000 . 1 . . 18309 . . 400 GLU CB . 50251 1 48 . 1 . 1 22 22 GLU N N 15 120.6601 0.0000 . 1 . . 18929 . . 400 GLU N . 50251 1 49 . 1 . 1 23 23 ILE H H 1 8.4661 0.0000 . 1 . . 21586 . . 401 ILE H . 50251 1 50 . 1 . 1 23 23 ILE C C 13 178.7806 0.0000 . 1 . . 18894 . . 401 ILE C . 50251 1 51 . 1 . 1 23 23 ILE CA C 13 63.3806 0.0000 . 1 . . 19503 . . 401 ILE CA . 50251 1 52 . 1 . 1 23 23 ILE CB C 13 36.4466 0.0000 . 1 . . 18240 . . 401 ILE CB . 50251 1 53 . 1 . 1 23 23 ILE N N 15 121.5898 0.0000 . 1 . . 21587 . . 401 ILE N . 50251 1 54 . 1 . 1 24 24 TRP H H 1 8.3672 0.0000 . 1 . . 21601 . . 402 TRP H . 50251 1 55 . 1 . 1 24 24 TRP C C 13 177.8946 0.0000 . 1 . . 18912 . . 402 TRP C . 50251 1 56 . 1 . 1 24 24 TRP CA C 13 60.2205 0.0000 . 1 . . 19533 . . 402 TRP CA . 50251 1 57 . 1 . 1 24 24 TRP CB C 13 27.7505 0.0000 . 1 . . 18270 . . 402 TRP CB . 50251 1 58 . 1 . 1 24 24 TRP N N 15 121.1635 0.0000 . 1 . . 21602 . . 402 TRP N . 50251 1 59 . 1 . 1 25 25 GLU H H 1 8.2456 0.0000 . 1 . . 19666 . . 403 GLU H . 50251 1 60 . 1 . 1 25 25 GLU C C 13 179.3248 0.0000 . 1 . . 22606 . . 403 GLU C . 50251 1 61 . 1 . 1 25 25 GLU CA C 13 58.8814 0.0000 . 1 . . 22602 . . 403 GLU CA . 50251 1 62 . 1 . 1 25 25 GLU CB C 13 28.3558 0.0000 . 1 . . 22604 . . 403 GLU CB . 50251 1 63 . 1 . 1 25 25 GLU N N 15 119.4911 0.0000 . 1 . . 19667 . . 403 GLU N . 50251 1 64 . 1 . 1 26 26 GLU H H 1 7.7025 0.0000 . 1 . . 21661 . . 404 GLU H . 50251 1 65 . 1 . 1 26 26 GLU C C 13 179.2136 0.0000 . 1 . . 22444 . . 404 GLU C . 50251 1 66 . 1 . 1 26 26 GLU CA C 13 58.7073 0.0000 . 1 . . 22436 . . 404 GLU CA . 50251 1 67 . 1 . 1 26 26 GLU CB C 13 28.6133 0.0000 . 1 . . 22440 . . 404 GLU CB . 50251 1 68 . 1 . 1 26 26 GLU N N 15 119.9589 0.0000 . 1 . . 21662 . . 404 GLU N . 50251 1 69 . 1 . 1 27 27 PHE H H 1 8.1926 0.0000 . 1 . . 19237 . . 405 PHE H . 50251 1 70 . 1 . 1 27 27 PHE C C 13 177.7034 0.0000 . 1 . . 19317 . . 405 PHE C . 50251 1 71 . 1 . 1 27 27 PHE CA C 13 56.8142 0.0000 . 1 . . 19416 . . 405 PHE CA . 50251 1 72 . 1 . 1 27 27 PHE CB C 13 37.8957 0.0000 . 1 . . 18135 . . 405 PHE CB . 50251 1 73 . 1 . 1 27 27 PHE N N 15 123.5145 0.0000 . 1 . . 19238 . . 405 PHE N . 50251 1 74 . 1 . 1 28 28 SER H H 1 8.3998 0.0000 . 1 . . 19315 . . 406 SER H . 50251 1 75 . 1 . 1 28 28 SER CA C 13 59.1269 0.0000 . 1 . . 22590 . . 406 SER CA . 50251 1 76 . 1 . 1 28 28 SER CB C 13 61.2569 0.0000 . 1 . . 22594 . . 406 SER CB . 50251 1 77 . 1 . 1 28 28 SER N N 15 114.8082 0.0000 . 1 . . 19316 . . 406 SER N . 50251 1 78 . 1 . 1 29 29 MET H H 1 7.3219 0.0000 . 1 . . 19588 . . 407 MET H . 50251 1 79 . 1 . 1 29 29 MET C C 13 177.3237 0.0000 . 1 . . 18957 . . 407 MET C . 50251 1 80 . 1 . 1 29 29 MET CA C 13 57.3383 0.0000 . 1 . . 19590 . . 407 MET CA . 50251 1 81 . 1 . 1 29 29 MET CB C 13 31.2133 0.0000 . 1 . . 18300 . . 407 MET CB . 50251 1 82 . 1 . 1 29 29 MET N N 15 120.5531 0.0000 . 1 . . 19589 . . 407 MET N . 50251 1 83 . 1 . 1 30 30 SER H H 1 7.3802 0.0000 . 1 . . 19912 . . 408 SER H . 50251 1 84 . 1 . 1 30 30 SER C C 13 177.3176 0.0000 . 1 . . 22638 . . 408 SER C . 50251 1 85 . 1 . 1 30 30 SER CA C 13 59.5659 0.0000 . 1 . . 19914 . . 408 SER CA . 50251 1 86 . 1 . 1 30 30 SER CB C 13 63.4526 0.0000 . 1 . . 18624 . . 408 SER CB . 50251 1 87 . 1 . 1 30 30 SER N N 15 112.3164 0.0000 . 1 . . 19913 . . 408 SER N . 50251 1 88 . 1 . 1 33 33 PRO C C 13 179.0662 0.0000 . 1 . . 19026 . . 411 PRO C . 50251 1 89 . 1 . 1 33 33 PRO CA C 13 66.1249 0.0000 . 1 . . 19662 . . 411 PRO CA . 50251 1 90 . 1 . 1 33 33 PRO CB C 13 29.8834 0.0000 . 1 . . 18390 . . 411 PRO CB . 50251 1 91 . 1 . 1 34 34 ALA H H 1 7.4335 0.0000 . 1 . . 19675 . . 412 ALA H . 50251 1 92 . 1 . 1 34 34 ALA C C 13 180.1700 0.0000 . 1 . . 19017 . . 412 ALA C . 50251 1 93 . 1 . 1 34 34 ALA CA C 13 54.4515 0.0000 . 1 . . 19677 . . 412 ALA CA . 50251 1 94 . 1 . 1 34 34 ALA CB C 13 17.0804 0.0000 . 1 . . 18396 . . 412 ALA CB . 50251 1 95 . 1 . 1 34 34 ALA N N 15 119.5135 0.0000 . 1 . . 19676 . . 412 ALA N . 50251 1 96 . 1 . 1 35 35 VAL H H 1 7.8458 0.0000 . 1 . . 19651 . . 413 VAL H . 50251 1 97 . 1 . 1 35 35 VAL C C 13 179.6282 0.0000 . 1 . . 19008 . . 413 VAL C . 50251 1 98 . 1 . 1 35 35 VAL CA C 13 66.7755 0.0000 . 1 . . 19641 . . 413 VAL CA . 50251 1 99 . 1 . 1 35 35 VAL CB C 13 31.0908 0.0000 . 1 . . 18378 . . 413 VAL CB . 50251 1 100 . 1 . 1 35 35 VAL N N 15 119.7248 0.0000 . 1 . . 19652 . . 413 VAL N . 50251 1 101 . 1 . 1 36 36 LYS H H 1 8.6195 0.0000 . 1 . . 18973 . . 414 LYS H . 50251 1 102 . 1 . 1 36 36 LYS C C 13 179.6147 0.0000 . 1 . . 18975 . . 414 LYS C . 50251 1 103 . 1 . 1 36 36 LYS CA C 13 59.1092 0.0000 . 1 . . 19602 . . 414 LYS CA . 50251 1 104 . 1 . 1 36 36 LYS CB C 13 30.5893 0.0000 . 1 . . 18336 . . 414 LYS CB . 50251 1 105 . 1 . 1 36 36 LYS N N 15 120.1814 0.0000 . 1 . . 18974 . . 414 LYS N . 50251 1 106 . 1 . 1 37 37 GLU H H 1 7.8712 0.0000 . 1 . . 19285 . . 415 GLU H . 50251 1 107 . 1 . 1 37 37 GLU C C 13 179.8743 0.0000 . 1 . . 22462 . . 415 GLU C . 50251 1 108 . 1 . 1 37 37 GLU CA C 13 58.6827 0.0000 . 1 . . 22454 . . 415 GLU CA . 50251 1 109 . 1 . 1 37 37 GLU CB C 13 28.3043 0.0000 . 1 . . 22458 . . 415 GLU CB . 50251 1 110 . 1 . 1 37 37 GLU N N 15 118.8594 0.0000 . 1 . . 19286 . . 415 GLU N . 50251 1 111 . 1 . 1 38 38 VAL H H 1 7.6727 0.0000 . 1 . . 18895 . . 416 VAL H . 50251 1 112 . 1 . 1 38 38 VAL C C 13 176.9691 0.0000 . 1 . . 18897 . . 416 VAL C . 50251 1 113 . 1 . 1 38 38 VAL CA C 13 66.5187 0.0000 . 1 . . 20046 . . 416 VAL CA . 50251 1 114 . 1 . 1 38 38 VAL CB C 13 29.8098 0.0000 . 1 . . 18243 . . 416 VAL CB . 50251 1 115 . 1 . 1 38 38 VAL N N 15 121.5813 0.0000 . 1 . . 18896 . . 416 VAL N . 50251 1 116 . 1 . 1 39 39 VAL H H 1 7.4467 0.0000 . 1 . . 19585 . . 417 VAL H . 50251 1 117 . 1 . 1 39 39 VAL C C 13 178.2691 0.0000 . 1 . . 21789 . . 417 VAL C . 50251 1 118 . 1 . 1 39 39 VAL CA C 13 66.3854 0.0000 . 1 . . 19806 . . 417 VAL CA . 50251 1 119 . 1 . 1 39 39 VAL CB C 13 30.6785 0.0000 . 1 . . 20295 . . 417 VAL CB . 50251 1 120 . 1 . 1 39 39 VAL N N 15 120.6718 0.0000 . 1 . . 19586 . . 417 VAL N . 50251 1 121 . 1 . 1 40 40 GLU H H 1 7.5885 0.0000 . 1 . . 19138 . . 418 GLU H . 50251 1 122 . 1 . 1 40 40 GLU C C 13 178.8826 0.0000 . 1 . . 19140 . . 418 GLU C . 50251 1 123 . 1 . 1 40 40 GLU CA C 13 58.0082 0.0000 . 1 . . 19812 . . 418 GLU CA . 50251 1 124 . 1 . 1 40 40 GLU CB C 13 28.0215 0.0000 . 1 . . 18531 . . 418 GLU CB . 50251 1 125 . 1 . 1 40 40 GLU N N 15 116.5606 0.0000 . 1 . . 19139 . . 418 GLU N . 50251 1 126 . 1 . 1 41 41 PHE H H 1 8.0796 0.0000 . 1 . . 18907 . . 419 PHE H . 50251 1 127 . 1 . 1 41 41 PHE C C 13 177.5370 0.0000 . 1 . . 18909 . . 419 PHE C . 50251 1 128 . 1 . 1 41 41 PHE CA C 13 59.6985 0.0000 . 1 . . 19521 . . 419 PHE CA . 50251 1 129 . 1 . 1 41 41 PHE CB C 13 38.1034 0.0000 . 1 . . 18252 . . 419 PHE CB . 50251 1 130 . 1 . 1 41 41 PHE N N 15 121.3073 0.0000 . 1 . . 18908 . . 419 PHE N . 50251 1 131 . 1 . 1 42 42 ALA H H 1 8.3999 0.0000 . 1 . . 21544 . . 420 ALA H . 50251 1 132 . 1 . 1 42 42 ALA C C 13 178.4557 0.0000 . 1 . . 18831 . . 420 ALA C . 50251 1 133 . 1 . 1 42 42 ALA CA C 13 53.3541 0.0000 . 1 . . 19452 . . 420 ALA CA . 50251 1 134 . 1 . 1 42 42 ALA CB C 13 17.1793 0.0000 . 1 . . 18180 . . 420 ALA CB . 50251 1 135 . 1 . 1 42 42 ALA N N 15 123.1124 0.0000 . 1 . . 21545 . . 420 ALA N . 50251 1 136 . 1 . 1 43 43 LYS H H 1 7.2003 0.0000 . 1 . . 21922 . . 421 LYS H . 50251 1 137 . 1 . 1 43 43 LYS C C 13 178.1351 0.0000 . 1 . . 19182 . . 421 LYS C . 50251 1 138 . 1 . 1 43 43 LYS CA C 13 58.2108 0.0000 . 1 . . 19950 . . 421 LYS CA . 50251 1 139 . 1 . 1 43 43 LYS CB C 13 31.5625 0.0000 . 1 . . 18642 . . 421 LYS CB . 50251 1 140 . 1 . 1 43 43 LYS N N 15 111.8881 0.0000 . 1 . . 21923 . . 421 LYS N . 50251 1 141 . 1 . 1 44 44 ARG H H 1 7.2662 0.0000 . 1 . . 19777 . . 422 ARG H . 50251 1 142 . 1 . 1 44 44 ARG C C 13 176.9358 0.0000 . 1 . . 19110 . . 422 ARG C . 50251 1 143 . 1 . 1 44 44 ARG CA C 13 55.2393 0.0000 . 1 . . 19779 . . 422 ARG CA . 50251 1 144 . 1 . 1 44 44 ARG CB C 13 29.4643 0.0000 . 1 . . 18504 . . 422 ARG CB . 50251 1 145 . 1 . 1 44 44 ARG N N 15 116.8101 0.0000 . 1 . . 19778 . . 422 ARG N . 50251 1 146 . 1 . 1 45 45 ILE H H 1 7.4367 0.0000 . 1 . . 18799 . . 423 ILE H . 50251 1 147 . 1 . 1 45 45 ILE C C 13 174.9468 0.0000 . 1 . . 18801 . . 423 ILE C . 50251 1 148 . 1 . 1 45 45 ILE CA C 13 59.3982 0.0000 . 1 . . 19377 . . 423 ILE CA . 50251 1 149 . 1 . 1 45 45 ILE CB C 13 37.3726 0.0000 . 1 . . 18108 . . 423 ILE CB . 50251 1 150 . 1 . 1 45 45 ILE N N 15 125.6932 0.0000 . 1 . . 18800 . . 423 ILE N . 50251 1 151 . 1 . 1 46 46 PRO C C 13 176.8136 0.0000 . 1 . . 21918 . . 424 PRO C . 50251 1 152 . 1 . 1 46 46 PRO CA C 13 63.7766 0.0000 . 1 . . 19932 . . 424 PRO CA . 50251 1 153 . 1 . 1 46 46 PRO CB C 13 30.0347 0.0000 . 1 . . 19932 . . 424 PRO CB . 50251 1 154 . 1 . 1 47 47 GLY H H 1 8.4955 0.0000 . 1 . . . . . 425 GLY H . 50251 1 155 . 1 . 1 47 47 GLY C C 13 176.8047 0.0000 . 1 . . 19185 . . 425 GLY C . 50251 1 156 . 1 . 1 47 47 GLY CA C 13 45.0036 0.0000 . 1 . . 19944 . . 425 GLY CA . 50251 1 157 . 1 . 1 47 47 GLY N N 15 111.9796 0.0000 . 1 . . . . . 425 GLY N . 50251 1 158 . 1 . 1 48 48 PHE H H 1 8.2934 0.0000 . 1 . . . . . 426 PHE H . 50251 1 159 . 1 . 1 48 48 PHE C C 13 176.7869 0.0000 . 1 . . 18792 . . 426 PHE C . 50251 1 160 . 1 . 1 48 48 PHE CA C 13 61.9914 0.0000 . 1 . . 19371 . . 426 PHE CA . 50251 1 161 . 1 . 1 48 48 PHE CB C 13 39.8874 0.0000 . 1 . . 18105 . . 426 PHE CB . 50251 1 162 . 1 . 1 48 48 PHE N N 15 126.1723 0.0000 . 1 . . . . . 426 PHE N . 50251 1 163 . 1 . 1 49 49 ARG H H 1 8.2657 0.0000 . 1 . . . . . 427 ARG H . 50251 1 164 . 1 . 1 49 49 ARG C C 13 175.5740 0.0000 . 1 . . 19191 . . 427 ARG C . 50251 1 165 . 1 . 1 49 49 ARG CA C 13 56.4310 0.0000 . 1 . . 19941 . . 427 ARG CA . 50251 1 166 . 1 . 1 49 49 ARG CB C 13 28.2663 0.0000 . 1 . . 18651 . . 427 ARG CB . 50251 1 167 . 1 . 1 49 49 ARG N N 15 111.9645 0.0000 . 1 . . . . . 427 ARG N . 50251 1 168 . 1 . 1 50 50 ASP H H 1 6.9858 0.0000 . 1 . . . . . 428 ASP H . 50251 1 169 . 1 . 1 50 50 ASP C C 13 178.0998 0.0000 . 1 . . 19131 . . 428 ASP C . 50251 1 170 . 1 . 1 50 50 ASP CA C 13 53.9988 0.0000 . 1 . . 19803 . . 428 ASP CA . 50251 1 171 . 1 . 1 50 50 ASP CB C 13 40.5543 0.0000 . 1 . . 18510 . . 428 ASP CB . 50251 1 172 . 1 . 1 50 50 ASP N N 15 116.6732 0.0000 . 1 . . . . . 428 ASP N . 50251 1 173 . 1 . 1 51 51 LEU H H 1 7.0782 0.0000 . 1 . . . . . 429 LEU H . 50251 1 174 . 1 . 1 51 51 LEU C C 13 177.7537 0.0000 . 1 . . 19293 . . 429 LEU C . 50251 1 175 . 1 . 1 51 51 LEU CA C 13 53.6783 0.0000 . 1 . . 22190 . . 429 LEU CA . 50251 1 176 . 1 . 1 51 51 LEU CB C 13 40.6445 0.0000 . 1 . . 22193 . . 429 LEU CB . 50251 1 177 . 1 . 1 51 51 LEU N N 15 120.6067 0.0000 . 1 . . . . . 429 LEU N . 50251 1 178 . 1 . 1 52 52 SER H H 1 9.5181 0.0000 . 1 . . . . . 430 SER H . 50251 1 179 . 1 . 1 52 52 SER C C 13 175.1176 0.0000 . 1 . . 22216 . . 430 SER C . 50251 1 180 . 1 . 1 52 52 SER CA C 13 57.4225 0.0000 . 1 . . 19647 . . 430 SER CA . 50251 1 181 . 1 . 1 52 52 SER CB C 13 63.5148 0.0000 . 1 . . 18369 . . 430 SER CB . 50251 1 182 . 1 . 1 52 52 SER N N 15 119.6888 0.0000 . 1 . . . . . 430 SER N . 50251 1 183 . 1 . 1 53 53 GLN H H 1 8.9557 0.0000 . 1 . . . . . 431 GLN H . 50251 1 184 . 1 . 1 53 53 GLN C C 13 177.9162 0.0000 . 1 . . 18840 . . 431 GLN C . 50251 1 185 . 1 . 1 53 53 GLN CA C 13 59.0966 0.0000 . 1 . . 19431 . . 431 GLN CA . 50251 1 186 . 1 . 1 53 53 GLN CB C 13 26.7744 0.0000 . 1 . . 18177 . . 431 GLN CB . 50251 1 187 . 1 . 1 53 53 GLN N N 15 123.0571 0.0000 . 1 . . . . . 431 GLN N . 50251 1 188 . 1 . 1 54 54 HIS H H 1 8.4660 0.0000 . 1 . . . . . 432 HIS H . 50251 1 189 . 1 . 1 54 54 HIS C C 13 177.1756 0.0000 . 1 . . 19161 . . 432 HIS C . 50251 1 190 . 1 . 1 54 54 HIS CA C 13 58.7006 0.0000 . 1 . . 19827 . . 432 HIS CA . 50251 1 191 . 1 . 1 54 54 HIS CB C 13 28.7058 0.0000 . 1 . . 18549 . . 432 HIS CB . 50251 1 192 . 1 . 1 54 54 HIS N N 15 115.9525 0.0000 . 1 . . . . . 432 HIS N . 50251 1 193 . 1 . 1 71 71 ARG C C 13 178.3176 0.0000 . 1 . . 19167 . . 449 ARG C . 50251 1 194 . 1 . 1 71 71 ARG CA C 13 58.2529 0.0000 . 1 . . 19839 . . 449 ARG CA . 50251 1 195 . 1 . 1 71 71 ARG CB C 13 29.3722 0.0000 . 1 . . 18567 . . 449 ARG CB . 50251 1 196 . 1 . 1 72 72 PHE H H 1 8.6526 0.0000 . 1 . . 19837 . . 450 PHE H . 50251 1 197 . 1 . 1 72 72 PHE C C 13 175.4745 0.0000 . 1 . . 19314 . . 450 PHE C . 50251 1 198 . 1 . 1 72 72 PHE CA C 13 57.2529 0.0000 . 1 . . 19842 . . 450 PHE CA . 50251 1 199 . 1 . 1 72 72 PHE CB C 13 35.9640 0.0000 . 1 . . 18564 . . 450 PHE CB . 50251 1 200 . 1 . 1 72 72 PHE N N 15 115.0417 0.0000 . 1 . . 19838 . . 450 PHE N . 50251 1 201 . 1 . 1 73 73 ALA H H 1 7.2811 0.0000 . 1 . . 19378 . . 451 ALA H . 50251 1 202 . 1 . 1 73 73 ALA C C 13 179.7004 0.0000 . 1 . . 18795 . . 451 ALA C . 50251 1 203 . 1 . 1 73 73 ALA CA C 13 55.0272 0.0000 . 1 . . 19386 . . 451 ALA CA . 50251 1 204 . 1 . 1 73 73 ALA CB C 13 16.6648 0.0000 . 1 . . 18117 . . 451 ALA CB . 50251 1 205 . 1 . 1 73 73 ALA N N 15 125.5892 0.0000 . 1 . . 19379 . . 451 ALA N . 50251 1 206 . 1 . 1 74 74 SER H H 1 7.8924 0.0000 . 1 . . 19963 . . 452 SER H . 50251 1 207 . 1 . 1 74 74 SER CA C 13 58.9021 0.0000 . 1 . . 19506 . . 452 SER CA . 50251 1 208 . 1 . 1 74 74 SER CB C 13 62.2146 0.0000 . 1 . . 18231 . . 452 SER CB . 50251 1 209 . 1 . 1 74 74 SER N N 15 109.2265 0.0000 . 1 . . 19964 . . 452 SER N . 50251 1 210 . 1 . 1 75 75 LEU H H 1 7.8714 0.0000 . 1 . . 19516 . . 453 LEU H . 50251 1 211 . 1 . 1 75 75 LEU C C 13 176.8933 0.0000 . 1 . . 22556 . . 453 LEU C . 50251 1 212 . 1 . 1 75 75 LEU CA C 13 56.0843 0.0000 . 1 . . 22550 . . 453 LEU CA . 50251 1 213 . 1 . 1 75 75 LEU N N 15 121.6483 0.0000 . 1 . . 19517 . . 453 LEU N . 50251 1 214 . 1 . 1 76 76 PHE H H 1 7.3904 0.0000 . 1 . . 19069 . . 454 PHE H . 50251 1 215 . 1 . 1 76 76 PHE C C 13 173.9909 0.0000 . 1 . . 19080 . . 454 PHE C . 50251 1 216 . 1 . 1 76 76 PHE CA C 13 56.2985 0.0000 . 1 . . 19734 . . 454 PHE CA . 50251 1 217 . 1 . 1 76 76 PHE CB C 13 37.4184 0.0000 . 1 . . 18456 . . 454 PHE CB . 50251 1 218 . 1 . 1 76 76 PHE N N 15 118.4971 0.0000 . 1 . . 19070 . . 454 PHE N . 50251 1 219 . 1 . 1 77 77 ASP H H 1 8.5713 0.0000 . 1 . . 21556 . . 455 ASP H . 50251 1 220 . 1 . 1 77 77 ASP C C 13 176.7709 0.0000 . 1 . . 18843 . . 455 ASP C . 50251 1 221 . 1 . 1 77 77 ASP CA C 13 51.9692 0.0000 . 1 . . 19455 . . 455 ASP CA . 50251 1 222 . 1 . 1 77 77 ASP CB C 13 40.8227 0.0000 . 1 . . 18162 . . 455 ASP CB . 50251 1 223 . 1 . 1 77 77 ASP N N 15 123.0465 0.0000 . 1 . . 21557 . . 455 ASP N . 50251 1 224 . 1 . 1 78 78 ALA H H 1 8.8661 0.0000 . 1 . . 21493 . . 456 ALA H . 50251 1 225 . 1 . 1 78 78 ALA C C 13 178.2219 0.0000 . 1 . . 18762 . . 456 ALA C . 50251 1 226 . 1 . 1 78 78 ALA CA C 13 53.5763 0.0000 . 1 . . 19344 . . 456 ALA CA . 50251 1 227 . 1 . 1 78 78 ALA CB C 13 18.1847 0.0000 . 1 . . 18081 . . 456 ALA CB . 50251 1 228 . 1 . 1 78 78 ALA N N 15 127.8320 0.0000 . 1 . . 21494 . . 456 ALA N . 50251 1 229 . 1 . 1 79 79 LYS H H 1 8.1749 0.0000 . 1 . . 19306 . . 457 LYS H . 50251 1 230 . 1 . 1 79 79 LYS C C 13 178.2494 0.0000 . 1 . . 19068 . . 457 LYS C . 50251 1 231 . 1 . 1 79 79 LYS CA C 13 57.9679 0.0000 . 1 . . 19728 . . 457 LYS CA . 50251 1 232 . 1 . 1 79 79 LYS CB C 13 30.9839 0.0000 . 1 . . 18462 . . 457 LYS CB . 50251 1 233 . 1 . 1 79 79 LYS N N 15 118.5665 0.0000 . 1 . . 19307 . . 457 LYS N . 50251 1 234 . 1 . 1 80 80 GLU H H 1 7.6647 0.0000 . 1 . . 19807 . . 458 GLU H . 50251 1 235 . 1 . 1 80 80 GLU C C 13 176.0345 0.0000 . 1 . . 19134 . . 458 GLU C . 50251 1 236 . 1 . 1 80 80 GLU CA C 13 55.0313 0.0000 . 1 . . 19800 . . 458 GLU CA . 50251 1 237 . 1 . 1 80 80 GLU CB C 13 29.2347 0.0000 . 1 . . 18525 . . 458 GLU CB . 50251 1 238 . 1 . 1 80 80 GLU N N 15 116.5874 0.0000 . 1 . . 19808 . . 458 GLU N . 50251 1 239 . 1 . 1 81 81 ARG H H 1 8.0699 0.0000 . 1 . . 21793 . . 459 ARG H . 50251 1 240 . 1 . 1 81 81 ARG C C 13 175.0234 0.0000 . 1 . . 19146 . . 459 ARG C . 50251 1 241 . 1 . 1 81 81 ARG CA C 13 55.7613 0.0000 . 1 . . 20028 . . 459 ARG CA . 50251 1 242 . 1 . 1 81 81 ARG CB C 13 24.7965 0.0000 . 1 . . 18540 . . 459 ARG CB . 50251 1 243 . 1 . 1 81 81 ARG N N 15 116.2628 0.0000 . 1 . . 21794 . . 459 ARG N . 50251 1 244 . 1 . 1 82 82 THR H H 1 7.7154 0.0000 . 1 . . 19204 . . 460 THR H . 50251 1 245 . 1 . 1 82 82 THR C C 13 173.1820 0.0000 . 1 . . 19206 . . 460 THR C . 50251 1 246 . 1 . 1 82 82 THR CA C 13 58.3576 0.0000 . 1 . . 19974 . . 460 THR CA . 50251 1 247 . 1 . 1 82 82 THR CB C 13 72.4624 0.0000 . 1 . . 18681 . . 460 THR CB . 50251 1 248 . 1 . 1 82 82 THR N N 15 107.2900 0.0000 . 1 . . 19205 . . 460 THR N . 50251 1 249 . 1 . 1 83 83 VAL H H 1 9.1454 0.0000 . 1 . . 21607 . . 461 VAL H . 50251 1 250 . 1 . 1 83 83 VAL C C 13 175.0941 0.0000 . 1 . . 18915 . . 461 VAL C . 50251 1 251 . 1 . 1 83 83 VAL CA C 13 59.7305 0.0000 . 1 . . 19536 . . 461 VAL CA . 50251 1 252 . 1 . 1 83 83 VAL CB C 13 33.6149 0.0000 . 1 . . 18267 . . 461 VAL CB . 50251 1 253 . 1 . 1 83 83 VAL N N 15 121.1452 0.0000 . 1 . . 21608 . . 461 VAL N . 50251 1 254 . 1 . 1 84 84 THR H H 1 8.4576 0.0000 . 1 . . 21499 . . 462 THR H . 50251 1 255 . 1 . 1 84 84 THR C C 13 172.1277 0.0000 . 1 . . 18777 . . 462 THR C . 50251 1 256 . 1 . 1 84 84 THR CA C 13 61.9150 0.0000 . 1 . . 19353 . . 462 THR CA . 50251 1 257 . 1 . 1 84 84 THR CB C 13 68.8579 0.0000 . 1 . . 18087 . . 462 THR CB . 50251 1 258 . 1 . 1 84 84 THR N N 15 126.7862 0.0000 . 1 . . 21500 . . 462 THR N . 50251 1 259 . 1 . 1 85 85 PHE H H 1 8.7928 0.0000 . 1 . . 21508 . . 463 PHE H . 50251 1 260 . 1 . 1 85 85 PHE C C 13 180.1398 0.0000 . 1 . . 18786 . . 463 PHE C . 50251 1 261 . 1 . 1 85 85 PHE CA C 13 56.3613 0.0000 . 1 . . 19368 . . 463 PHE CA . 50251 1 262 . 1 . 1 85 85 PHE CB C 13 38.1705 0.0000 . 1 . . 18102 . . 463 PHE CB . 50251 1 263 . 1 . 1 85 85 PHE N N 15 126.3839 0.0000 . 1 . . 21509 . . 463 PHE N . 50251 1 264 . 1 . 1 86 86 LEU H H 1 8.3421 0.0000 . 1 . . 19249 . . 464 LEU H . 50251 1 265 . 1 . 1 86 86 LEU C C 13 178.2030 0.0000 . 1 . . 18861 . . 464 LEU C . 50251 1 266 . 1 . 1 86 86 LEU CA C 13 57.5504 0.0000 . 1 . . 19482 . . 464 LEU CA . 50251 1 267 . 1 . 1 86 86 LEU CB C 13 39.8615 0.0000 . 1 . . 18204 . . 464 LEU CB . 50251 1 268 . 1 . 1 86 86 LEU N N 15 122.0019 0.0000 . 1 . . 19250 . . 464 LEU N . 50251 1 269 . 1 . 1 87 87 SER H H 1 7.4588 0.0000 . 1 . . 22047 . . 465 SER H . 50251 1 270 . 1 . 1 87 87 SER C C 13 175.8908 0.0000 . 1 . . 22058 . . 465 SER C . 50251 1 271 . 1 . 1 87 87 SER CA C 13 57.7513 0.0000 . 1 . . 22049 . . 465 SER CA . 50251 1 272 . 1 . 1 87 87 SER CB C 13 64.0927 0.0000 . 1 . . 22052 . . 465 SER CB . 50251 1 273 . 1 . 1 87 87 SER N N 15 109.1316 0.0000 . 1 . . 22048 . . 465 SER N . 50251 1 274 . 1 . 1 88 88 GLY H H 1 8.6778 0.0000 . 1 . . 19333 . . 466 GLY H . 50251 1 275 . 1 . 1 88 88 GLY C C 13 173.7530 0.0000 . 1 . . 19194 . . 466 GLY C . 50251 1 276 . 1 . 1 88 88 GLY CA C 13 44.1307 0.0000 . 1 . . 19947 . . 466 GLY CA . 50251 1 277 . 1 . 1 88 88 GLY N N 15 111.9604 0.0000 . 1 . . 19334 . . 466 GLY N . 50251 1 278 . 1 . 1 89 89 LYS H H 1 7.5079 0.0000 . 1 . . 18880 . . 467 LYS H . 50251 1 279 . 1 . 1 89 89 LYS C C 13 174.3244 0.0000 . 1 . . 18882 . . 467 LYS C . 50251 1 280 . 1 . 1 89 89 LYS CA C 13 55.6727 0.0000 . 1 . . 19494 . . 467 LYS CA . 50251 1 281 . 1 . 1 89 89 LYS CB C 13 32.4028 0.0000 . 1 . . 18225 . . 467 LYS CB . 50251 1 282 . 1 . 1 89 89 LYS N N 15 121.9202 0.0000 . 1 . . 18881 . . 467 LYS N . 50251 1 283 . 1 . 1 90 90 LYS H H 1 7.9161 0.0000 . 1 . . 21616 . . 468 LYS H . 50251 1 284 . 1 . 1 90 90 LYS C C 13 175.8227 0.0000 . 1 . . 21645 . . 468 LYS C . 50251 1 285 . 1 . 1 90 90 LYS CA C 13 54.5231 0.0000 . 1 . . 19596 . . 468 LYS CA . 50251 1 286 . 1 . 1 90 90 LYS CB C 13 34.4065 0.0000 . 1 . . 20169 . . 468 LYS CB . 50251 1 287 . 1 . 1 90 90 LYS N N 15 120.9791 0.0000 . 1 . . 21617 . . 468 LYS N . 50251 1 288 . 1 . 1 91 91 TYR H H 1 8.7039 0.0000 . 1 . . 21643 . . 469 TYR H . 50251 1 289 . 1 . 1 91 91 TYR C C 13 175.1107 0.0000 . 1 . . 18966 . . 469 TYR C . 50251 1 290 . 1 . 1 91 91 TYR CA C 13 56.2875 0.0000 . 1 . . 19593 . . 469 TYR CA . 50251 1 291 . 1 . 1 91 91 TYR CB C 13 41.4834 0.0000 . 1 . . 18321 . . 469 TYR CB . 50251 1 292 . 1 . 1 91 91 TYR N N 15 120.3549 0.0000 . 1 . . 21644 . . 469 TYR N . 50251 1 293 . 1 . 1 92 92 SER H H 1 9.4604 0.0000 . 1 . . 21751 . . 470 SER H . 50251 1 294 . 1 . 1 92 92 SER C C 13 175.8621 0.0000 . 1 . . 19074 . . 470 SER C . 50251 1 295 . 1 . 1 92 92 SER CA C 13 56.7918 0.0000 . 1 . . 19731 . . 470 SER CA . 50251 1 296 . 1 . 1 92 92 SER CB C 13 64.4109 0.0000 . 1 . . 18450 . . 470 SER CB . 50251 1 297 . 1 . 1 92 92 SER N N 15 118.5719 0.0000 . 1 . . 21752 . . 470 SER N . 50251 1 298 . 1 . 1 93 93 VAL H H 1 8.2480 0.0000 . 1 . . 18850 . . 471 VAL H . 50251 1 299 . 1 . 1 93 93 VAL C C 13 176.4281 0.0000 . 1 . . 18849 . . 471 VAL C . 50251 1 300 . 1 . 1 93 93 VAL CA C 13 65.6767 0.0000 . 1 . . 19461 . . 471 VAL CA . 50251 1 301 . 1 . 1 93 93 VAL CB C 13 30.2938 0.0000 . 1 . . 18198 . . 471 VAL CB . 50251 1 302 . 1 . 1 93 93 VAL N N 15 122.2670 0.0000 . 1 . . 18851 . . 471 VAL N . 50251 1 303 . 1 . 1 94 94 ASP H H 1 7.9932 0.0000 . 1 . . 19030 . . 472 ASP H . 50251 1 304 . 1 . 1 94 94 ASP C C 13 179.1540 0.0000 . 1 . . 19023 . . 472 ASP C . 50251 1 305 . 1 . 1 94 94 ASP CA C 13 57.0534 0.0000 . 1 . . 19674 . . 472 ASP CA . 50251 1 306 . 1 . 1 94 94 ASP CB C 13 39.5452 0.0000 . 1 . . 18384 . . 472 ASP CB . 50251 1 307 . 1 . 1 94 94 ASP N N 15 119.5908 0.0000 . 1 . . 19031 . . 472 ASP N . 50251 1 308 . 1 . 1 95 95 ASP H H 1 7.8699 0.0000 . 1 . . 18877 . . 473 ASP H . 50251 1 309 . 1 . 1 95 95 ASP C C 13 179.3136 0.0000 . 1 . . 22548 . . 473 ASP C . 50251 1 310 . 1 . 1 95 95 ASP CA C 13 56.4595 0.0000 . 1 . . 22542 . . 473 ASP CA . 50251 1 311 . 1 . 1 95 95 ASP N N 15 121.7770 0.0000 . 1 . . 18878 . . 473 ASP N . 50251 1 312 . 1 . 1 96 96 LEU H H 1 8.1674 0.0000 . 1 . . 18982 . . 474 LEU H . 50251 1 313 . 1 . 1 96 96 LEU C C 13 180.5032 0.0000 . 1 . . 18984 . . 474 LEU C . 50251 1 314 . 1 . 1 96 96 LEU CA C 13 57.3727 0.0000 . 1 . . 20013 . . 474 LEU CA . 50251 1 315 . 1 . 1 96 96 LEU CB C 13 39.3419 0.0000 . 1 . . 18354 . . 474 LEU CB . 50251 1 316 . 1 . 1 96 96 LEU N N 15 120.0111 0.0000 . 1 . . 18983 . . 474 LEU N . 50251 1 317 . 1 . 1 97 97 HIS H H 1 9.0277 0.0000 . 1 . . 21649 . . 475 HIS H . 50251 1 318 . 1 . 1 97 97 HIS C C 13 179.2049 0.0000 . 1 . . 18978 . . 475 HIS C . 50251 1 319 . 1 . 1 97 97 HIS CA C 13 57.8214 0.0000 . 1 . . 19605 . . 475 HIS CA . 50251 1 320 . 1 . 1 97 97 HIS CB C 13 28.0094 0.0000 . 1 . . 18342 . . 475 HIS CB . 50251 1 321 . 1 . 1 97 97 HIS N N 15 120.2402 0.0000 . 1 . . 21650 . . 475 HIS N . 50251 1 322 . 1 . 1 98 98 SER H H 1 8.0605 0.0000 . 1 . . 21763 . . 476 SER H . 50251 1 323 . 1 . 1 98 98 SER CA C 13 61.1389 0.0000 . 1 . . 19755 . . 476 SER CA . 50251 1 324 . 1 . 1 98 98 SER CB C 13 62.4708 0.0000 . 1 . . 18480 . . 476 SER CB . 50251 1 325 . 1 . 1 98 98 SER N N 15 117.7888 0.0000 . 1 . . 21764 . . 476 SER N . 50251 1 326 . 1 . 1 99 99 MET H H 1 7.3988 0.0000 . 1 . . 18733 . . 477 MET H . 50251 1 327 . 1 . 1 99 99 MET C C 13 174.8525 0.0000 . 1 . . 19044 . . 477 MET C . 50251 1 328 . 1 . 1 99 99 MET CA C 13 56.0226 0.0000 . 1 . . 19695 . . 477 MET CA . 50251 1 329 . 1 . 1 99 99 MET CB C 13 33.6647 0.0000 . 1 . . 18408 . . 477 MET CB . 50251 1 330 . 1 . 1 99 99 MET N N 15 119.3432 0.0000 . 1 . . 18734 . . 477 MET N . 50251 1 331 . 1 . 1 100 100 GLY H H 1 7.4749 0.0000 . 1 . . 21943 . . 478 GLY H . 50251 1 332 . 1 . 1 100 100 GLY C C 13 175.0603 0.0000 . 1 . . 19209 . . 478 GLY C . 50251 1 333 . 1 . 1 100 100 GLY CA C 13 44.1645 0.0000 . 1 . . 19983 . . 478 GLY CA . 50251 1 334 . 1 . 1 100 100 GLY N N 15 104.1387 0.0000 . 1 . . 21944 . . 478 GLY N . 50251 1 335 . 1 . 1 101 101 ALA H H 1 8.2854 0.0000 . 1 . . 21529 . . 479 ALA H . 50251 1 336 . 1 . 1 101 101 ALA C C 13 177.5353 0.0000 . 1 . . 18816 . . 479 ALA C . 50251 1 337 . 1 . 1 101 101 ALA CA C 13 51.9881 0.0000 . 1 . . 19407 . . 479 ALA CA . 50251 1 338 . 1 . 1 101 101 ALA CB C 13 19.0659 0.0000 . 1 . . 18132 . . 479 ALA CB . 50251 1 339 . 1 . 1 101 101 ALA N N 15 123.6916 0.0000 . 1 . . 21530 . . 479 ALA N . 50251 1 340 . 1 . 1 102 102 GLY H H 1 10.7664 0.0000 . 1 . . 20029 . . 480 GLY H . 50251 1 341 . 1 . 1 102 102 GLY C C 13 174.2485 0.0000 . 1 . . 19329 . . 480 GLY C . 50251 1 342 . 1 . 1 102 102 GLY CA C 13 45.4621 0.0000 . 1 . . 19863 . . 480 GLY CA . 50251 1 343 . 1 . 1 102 102 GLY N N 15 114.1519 0.0000 . 1 . . 20030 . . 480 GLY N . 50251 1 344 . 1 . 1 103 103 ASP H H 1 8.7372 0.0000 . 1 . . 21496 . . 481 ASP H . 50251 1 345 . 1 . 1 103 103 ASP C C 13 178.5132 0.0000 . 1 . . 18768 . . 481 ASP C . 50251 1 346 . 1 . 1 103 103 ASP CA C 13 56.7875 0.0000 . 1 . . 19347 . . 481 ASP CA . 50251 1 347 . 1 . 1 103 103 ASP CB C 13 40.0504 0.0000 . 1 . . 18084 . . 481 ASP CB . 50251 1 348 . 1 . 1 103 103 ASP N N 15 127.1061 0.0000 . 1 . . 21497 . . 481 ASP N . 50251 1 349 . 1 . 1 104 104 LEU H H 1 9.0838 0.0000 . 1 . . 21541 . . 482 LEU H . 50251 1 350 . 1 . 1 104 104 LEU C C 13 178.1191 0.0000 . 1 . . 18834 . . 482 LEU C . 50251 1 351 . 1 . 1 104 104 LEU CA C 13 57.5691 0.0000 . 1 . . 19434 . . 482 LEU CA . 50251 1 352 . 1 . 1 104 104 LEU CB C 13 38.3340 0.0000 . 1 . . 18171 . . 482 LEU CB . 50251 1 353 . 1 . 1 104 104 LEU N N 15 123.0827 0.0000 . 1 . . 21542 . . 482 LEU N . 50251 1 354 . 1 . 1 105 105 LEU C C 13 178.3017 0.0000 . 1 . . 19116 . . 483 LEU C . 50251 1 355 . 1 . 1 105 105 LEU CA C 13 58.2825 0.0000 . 1 . . 19788 . . 483 LEU CA . 50251 1 356 . 1 . 1 105 105 LEU CB C 13 40.1439 0.0000 . 1 . . 18513 . . 483 LEU CB . 50251 1 357 . 1 . 1 106 106 ASN H H 1 7.4332 0.0000 . 1 . . 19114 . . 484 ASN H . 50251 1 358 . 1 . 1 106 106 ASN C C 13 178.6649 0.0000 . 1 . . 19311 . . 484 ASN C . 50251 1 359 . 1 . 1 106 106 ASN CA C 13 55.8017 0.0000 . 1 . . 19797 . . 484 ASN CA . 50251 1 360 . 1 . 1 106 106 ASN CB C 13 36.3645 0.0000 . 1 . . 18738 . . 484 ASN CB . 50251 1 361 . 1 . 1 106 106 ASN N N 15 116.6158 0.0000 . 1 . . 19115 . . 484 ASN N . 50251 1 362 . 1 . 1 107 107 SER H H 1 8.4829 0.0000 . 1 . . 19708 . . 485 SER H . 50251 1 363 . 1 . 1 107 107 SER C C 13 177.4761 0.0000 . 1 . . 19338 . . 485 SER C . 50251 1 364 . 1 . 1 107 107 SER CA C 13 61.6725 0.0000 . 1 . . 19401 . . 485 SER CA . 50251 1 365 . 1 . 1 107 107 SER CB C 13 62.5386 0.0000 . 1 . . 22566 . . 485 SER CB . 50251 1 366 . 1 . 1 107 107 SER N N 15 118.9666 0.0000 . 1 . . 19709 . . 485 SER N . 50251 1 367 . 1 . 1 108 108 MET H H 1 8.3334 0.0000 . 1 . . 19336 . . 486 MET H . 50251 1 368 . 1 . 1 108 108 MET C C 13 178.0784 0.0000 . 1 . . 18813 . . 486 MET C . 50251 1 369 . 1 . 1 108 108 MET CA C 13 59.7486 0.0000 . 1 . . 19542 . . 486 MET CA . 50251 1 370 . 1 . 1 108 108 MET CB C 13 30.1386 0.0000 . 1 . . 18129 . . 486 MET CB . 50251 1 371 . 1 . 1 108 108 MET N N 15 123.7310 0.0000 . 1 . . 19337 . . 486 MET N . 50251 1 372 . 1 . 1 109 109 PHE H H 1 8.0100 0.0000 . 1 . . 18919 . . 487 PHE H . 50251 1 373 . 1 . 1 109 109 PHE C C 13 178.1798 0.0000 . 1 . . 18921 . . 487 PHE C . 50251 1 374 . 1 . 1 109 109 PHE CA C 13 62.4039 0.0000 . 1 . . 22581 . . 487 PHE CA . 50251 1 375 . 1 . 1 109 109 PHE CB C 13 38.1607 0.0000 . 1 . . 22584 . . 487 PHE CB . 50251 1 376 . 1 . 1 109 109 PHE N N 15 120.8534 0.0000 . 1 . . 18920 . . 487 PHE N . 50251 1 377 . 1 . 1 110 110 GLU H H 1 7.4817 0.0000 . 1 . . 19696 . . 488 GLU H . 50251 1 378 . 1 . 1 110 110 GLU C C 13 178.0189 0.0000 . 1 . . 19047 . . 488 GLU C . 50251 1 379 . 1 . 1 110 110 GLU CA C 13 58.7224 0.0000 . 1 . . 19704 . . 488 GLU CA . 50251 1 380 . 1 . 1 110 110 GLU CB C 13 28.4424 0.0000 . 1 . . 18432 . . 488 GLU CB . 50251 1 381 . 1 . 1 110 110 GLU N N 15 118.9863 0.0000 . 1 . . 19697 . . 488 GLU N . 50251 1 382 . 1 . 1 111 111 PHE H H 1 7.8159 0.0000 . 1 . . 19717 . . 489 PHE H . 50251 1 383 . 1 . 1 111 111 PHE C C 13 177.2798 0.0000 . 1 . . 22801 . . 489 PHE C . 50251 1 384 . 1 . 1 111 111 PHE CA C 13 60.7164 0.0000 . 1 . . 22797 . . 489 PHE CA . 50251 1 385 . 1 . 1 111 111 PHE CB C 13 38.7100 0.0000 . 1 . . 22799 . . 489 PHE CB . 50251 1 386 . 1 . 1 111 111 PHE N N 15 118.7284 0.0000 . 1 . . 19718 . . 489 PHE N . 50251 1 387 . 1 . 1 112 112 SER H H 1 8.1130 0.0000 . 1 . . 19321 . . 490 SER H . 50251 1 388 . 1 . 1 112 112 SER C C 13 177.1442 0.0000 . 1 . . 19323 . . 490 SER C . 50251 1 389 . 1 . 1 112 112 SER CA C 13 61.7638 0.0000 . 1 . . 19854 . . 490 SER CA . 50251 1 390 . 1 . 1 112 112 SER CB C 13 62.0778 0.0000 . 1 . . 22478 . . 490 SER CB . 50251 1 391 . 1 . 1 112 112 SER N N 15 114.6293 0.0000 . 1 . . 19322 . . 490 SER N . 50251 1 392 . 1 . 1 114 114 LYS C C 13 179.3554 0.0000 . 1 . . . . . 492 LYS C . 50251 1 393 . 1 . 1 114 114 LYS CA C 13 57.9865 0.0000 . 1 . . . . . 492 LYS CA . 50251 1 394 . 1 . 1 115 115 LEU H H 1 7.8672 0.0000 . 1 . . 21622 . . 493 LEU H . 50251 1 395 . 1 . 1 115 115 LEU C C 13 179.6931 0.0000 . 1 . . 18933 . . 493 LEU C . 50251 1 396 . 1 . 1 115 115 LEU CA C 13 56.9609 0.0000 . 1 . . 19575 . . 493 LEU CA . 50251 1 397 . 1 . 1 115 115 LEU CB C 13 40.5625 0.0000 . 1 . . 18288 . . 493 LEU CB . 50251 1 398 . 1 . 1 115 115 LEU N N 15 120.7746 0.0000 . 1 . . 21623 . . 493 LEU N . 50251 1 399 . 1 . 1 116 116 ASN H H 1 8.5476 0.0000 . 1 . . 19714 . . 494 ASN H . 50251 1 400 . 1 . 1 116 116 ASN C C 13 177.9537 0.0000 . 1 . . 19050 . . 494 ASN C . 50251 1 401 . 1 . 1 116 116 ASN CA C 13 55.2486 0.0000 . 1 . . 22741 . . 494 ASN CA . 50251 1 402 . 1 . 1 116 116 ASN CB C 13 37.1565 0.0000 . 1 . . 18426 . . 494 ASN CB . 50251 1 403 . 1 . 1 116 116 ASN N N 15 119.0481 0.0000 . 1 . . 19715 . . 494 ASN N . 50251 1 404 . 1 . 1 117 117 ALA H H 1 7.3801 0.0000 . 1 . . 18994 . . 495 ALA H . 50251 1 405 . 1 . 1 117 117 ALA C C 13 178.5765 0.0000 . 1 . . 19152 . . 495 ALA C . 50251 1 406 . 1 . 1 117 117 ALA CA C 13 53.1363 0.0000 . 1 . . 19833 . . 495 ALA CA . 50251 1 407 . 1 . 1 117 117 ALA CB C 13 17.3495 0.0000 . 1 . . 18558 . . 495 ALA CB . 50251 1 408 . 1 . 1 117 117 ALA N N 15 119.9137 0.0000 . 1 . . 18995 . . 495 ALA N . 50251 1 409 . 1 . 1 118 118 LEU H H 1 7.0704 0.0000 . 1 . . 19831 . . 496 LEU H . 50251 1 410 . 1 . 1 118 118 LEU C C 13 175.7873 0.0000 . 1 . . 19164 . . 496 LEU C . 50251 1 411 . 1 . 1 118 118 LEU CA C 13 55.2602 0.0000 . 1 . . 19830 . . 496 LEU CA . 50251 1 412 . 1 . 1 118 118 LEU CB C 13 39.9200 0.0000 . 1 . . 18543 . . 496 LEU CB . 50251 1 413 . 1 . 1 118 118 LEU N N 15 115.9434 0.0000 . 1 . . 19832 . . 496 LEU N . 50251 1 414 . 1 . 1 119 119 GLN H H 1 7.4608 0.0000 . 1 . . 19171 . . 497 GLN H . 50251 1 415 . 1 . 1 119 119 GLN C C 13 175.5346 0.0000 . 1 . . 19173 . . 497 GLN C . 50251 1 416 . 1 . 1 119 119 GLN CA C 13 55.3044 0.0000 . 1 . . 19899 . . 497 GLN CA . 50251 1 417 . 1 . 1 119 119 GLN CB C 13 25.6870 0.0000 . 1 . . 18615 . . 497 GLN CB . 50251 1 418 . 1 . 1 119 119 GLN N N 15 112.9556 0.0000 . 1 . . 19172 . . 497 GLN N . 50251 1 419 . 1 . 1 120 120 LEU H H 1 8.6068 0.0000 . 1 . . 19711 . . 498 LEU H . 50251 1 420 . 1 . 1 120 120 LEU C C 13 179.1540 0.0000 . 1 . . 19056 . . 498 LEU C . 50251 1 421 . 1 . 1 120 120 LEU CA C 13 54.1693 0.0000 . 1 . . 19725 . . 498 LEU CA . 50251 1 422 . 1 . 1 120 120 LEU CB C 13 40.6202 0.0000 . 1 . . 18438 . . 498 LEU CB . 50251 1 423 . 1 . 1 120 120 LEU N N 15 118.9219 0.0000 . 1 . . 19712 . . 498 LEU N . 50251 1 424 . 1 . 1 121 121 SER H H 1 9.3248 0.0000 . 1 . . 21664 . . 499 SER H . 50251 1 425 . 1 . 1 121 121 SER C C 13 174.9520 0.0000 . 1 . . 19005 . . 499 SER C . 50251 1 426 . 1 . 1 121 121 SER CA C 13 56.2435 0.0000 . 1 . . 19629 . . 499 SER CA . 50251 1 427 . 1 . 1 121 121 SER CB C 13 64.8295 0.0000 . 1 . . 18348 . . 499 SER CB . 50251 1 428 . 1 . 1 121 121 SER N N 15 119.9170 0.0000 . 1 . . 21665 . . 499 SER N . 50251 1 429 . 1 . 1 122 122 ASP H H 1 8.9270 0.0000 . 1 . . 18901 . . 500 ASP H . 50251 1 430 . 1 . 1 122 122 ASP C C 13 179.2032 0.0000 . 1 . . 18891 . . 500 ASP C . 50251 1 431 . 1 . 1 122 122 ASP CA C 13 57.4279 0.0000 . 1 . . 19512 . . 500 ASP CA . 50251 1 432 . 1 . 1 122 122 ASP CB C 13 39.2710 0.0000 . 1 . . 18234 . . 500 ASP CB . 50251 1 433 . 1 . 1 122 122 ASP N N 15 121.6171 0.0000 . 1 . . 18902 . . 500 ASP N . 50251 1 434 . 1 . 1 123 123 GLU H H 1 8.5735 0.0000 . 1 . . 19261 . . 501 GLU H . 50251 1 435 . 1 . 1 123 123 GLU C C 13 179.6519 0.0000 . 1 . . 18939 . . 501 GLU C . 50251 1 436 . 1 . 1 123 123 GLU CA C 13 58.6616 0.0000 . 1 . . 19560 . . 501 GLU CA . 50251 1 437 . 1 . 1 123 123 GLU CB C 13 28.7296 0.0000 . 1 . . 18315 . . 501 GLU CB . 50251 1 438 . 1 . 1 123 123 GLU N N 15 120.7321 0.0000 . 1 . . 19262 . . 501 GLU N . 50251 1 439 . 1 . 1 124 124 GLU H H 1 7.6433 0.0000 . 1 . . 20005 . . 502 GLU H . 50251 1 440 . 1 . 1 124 124 GLU C C 13 178.3137 0.0000 . 1 . . 18945 . . 502 GLU C . 50251 1 441 . 1 . 1 124 124 GLU CA C 13 58.6640 0.0000 . 1 . . 19563 . . 502 GLU CA . 50251 1 442 . 1 . 1 124 124 GLU CB C 13 29.3581 0.0000 . 1 . . 18312 . . 502 GLU CB . 50251 1 443 . 1 . 1 124 124 GLU N N 15 120.6985 0.0000 . 1 . . 20006 . . 502 GLU N . 50251 1 444 . 1 . 1 125 125 MET H H 1 8.9154 0.0000 . 1 . . 21736 . . 503 MET H . 50251 1 445 . 1 . 1 125 125 MET CA C 13 57.1096 0.0000 . 1 . . 22716 . . 503 MET CA . 50251 1 446 . 1 . 1 125 125 MET CB C 13 29.3685 0.0000 . 1 . . 18429 . . 503 MET CB . 50251 1 447 . 1 . 1 125 125 MET N N 15 119.0068 0.0000 . 1 . . 21737 . . 503 MET N . 50251 1 448 . 1 . 1 158 158 LEU C C 13 177.1401 0.0000 . 1 . . 22817 . . 536 LEU C . 50251 1 449 . 1 . 1 158 158 LEU CA C 13 57.2887 0.0000 . 1 . . 22841 . . 536 LEU CA . 50251 1 450 . 1 . 1 158 158 LEU CB C 13 40.6913 0.0000 . 1 . . 22844 . . 536 LEU CB . 50251 1 451 . 1 . 1 159 159 ARG H H 1 8.7224 0.0000 . 1 . . 22815 . . 537 ARG H . 50251 1 452 . 1 . 1 159 159 ARG C C 13 178.1455 0.0000 . 1 . . 22835 . . 537 ARG C . 50251 1 453 . 1 . 1 159 159 ARG CA C 13 59.6617 0.0000 . 1 . . 22838 . . 537 ARG CA . 50251 1 454 . 1 . 1 159 159 ARG CB C 13 28.4694 0.0000 . 1 . . 22847 . . 537 ARG CB . 50251 1 455 . 1 . 1 159 159 ARG N N 15 120.6492 0.0000 . 1 . . 22816 . . 537 ARG N . 50251 1 456 . 1 . 1 160 160 THR H H 1 7.9165 0.0000 . 1 . . 19855 . . 538 THR H . 50251 1 457 . 1 . 1 160 160 THR CA C 13 65.9394 0.0000 . 1 . . 19851 . . 538 THR CA . 50251 1 458 . 1 . 1 160 160 THR CB C 13 68.3423 0.0000 . 1 . . 18573 . . 538 THR CB . 50251 1 459 . 1 . 1 160 160 THR N N 15 114.5404 0.0000 . 1 . . 19856 . . 538 THR N . 50251 1 460 . 1 . 1 161 161 LEU H H 1 7.7796 0.0000 . 1 . . 21550 . . 539 LEU H . 50251 1 461 . 1 . 1 161 161 LEU C C 13 178.1567 0.0000 . 1 . . 18837 . . 539 LEU C . 50251 1 462 . 1 . 1 161 161 LEU CA C 13 57.2237 0.0000 . 1 . . 26225 . . 539 LEU CA . 50251 1 463 . 1 . 1 161 161 LEU N N 15 122.9423 0.0000 . 1 . . 21551 . . 539 LEU N . 50251 1 stop_ save_