# By using this file you agree to the legally binding terms of use found at # https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md. # To request access to the AlphaFold 3 model parameters, follow the process set # out at https://github.com/google-deepmind/alphafold3. You may only use these if # received directly from Google. Use is subject to terms of use available at # https://github.com/google-deepmind/alphafold3/blob/main/WEIGHTS_TERMS_OF_USE.md. data_spkb12084 # _entry.id spkb12084 # loop_ _atom_type.symbol C N O S # loop_ _audit_author.name _audit_author.pdbx_ordinal "Google DeepMind" 1 "Isomorphic Labs" 2 # _audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/master/dist/mmcif_ma.dic _audit_conform.dict_name mmcif_ma.dic _audit_conform.dict_version 1.4.5 # loop_ _chem_comp.formula _chem_comp.formula_weight _chem_comp.id _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.pdbx_smiles _chem_comp.pdbx_synonyms _chem_comp.type "C3 H7 N O2" 89.093 ALA y ALANINE C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C3 H7 N O2 S" 121.158 CYS y CYSTEINE C([C@@H](C(=O)O)N)S ? "L-PEPTIDE LINKING" "C6 H10 N3 O2" 156.162 HIS y HISTIDINE c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C6 H13 N O2" 131.173 ILE y ISOLEUCINE CC[C@H](C)[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C6 H13 N O2" 131.173 LEU y LEUCINE CC(C)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C5 H11 N O2 S" 149.211 MET y METHIONINE CSCC[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C5 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)O ? "L-PEPTIDE LINKING" "C3 H7 N O3" 105.093 SER y SERINE C([C@@H](C(=O)O)N)O ? "L-PEPTIDE LINKING" "C11 H12 N2 O2" 204.225 TRP y TRYPTOPHAN c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C9 H11 N O3" 181.189 TYR y TYROSINE c1cc(ccc1C[C@@H](C(=O)O)N)O ? "L-PEPTIDE LINKING" "C5 H11 N O2" 117.146 VAL y VALINE CC(C)[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" # _citation.book_publisher ? _citation.country UK _citation.id primary _citation.journal_full Nature _citation.journal_id_ASTM NATUAS _citation.journal_id_CSD 0006 _citation.journal_id_ISSN 0028-0836 _citation.journal_volume 630 _citation.page_first 493 _citation.page_last 500 _citation.pdbx_database_id_DOI 10.1038/s41586-024-07487-w _citation.pdbx_database_id_PubMed 38718835 _citation.title "Accurate structure prediction of biomolecular interactions with AlphaFold 3" _citation.year 2024 # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary "Google DeepMind" 1 primary "Isomorphic Labs" 2 # _entity.id 1 _entity.pdbx_description . _entity.type polymer # _entity_poly.entity_id 1 _entity_poly.pdbx_strand_id A _entity_poly.type polypeptide(L) # loop_ _entity_poly_seq.entity_id _entity_poly_seq.hetero _entity_poly_seq.mon_id _entity_poly_seq.num 1 n MET 1 1 n VAL 2 1 n SER 3 1 n TYR 4 1 n TRP 5 1 n PRO 6 1 n VAL 7 1 n LEU 8 1 n ILE 9 1 n VAL 10 1 n LEU 11 1 n CYS 12 1 n LEU 13 1 n LEU 14 1 n PRO 15 1 n ILE 16 1 n CYS 17 1 n HIS 18 1 n ALA 19 # _ma_data.content_type "model coordinates" _ma_data.id 1 _ma_data.name Model # _ma_model_list.data_id 1 _ma_model_list.model_group_id 1 _ma_model_list.model_group_name "AlphaFold-beta-20231127 (3.0.0 @ 2025-07-06 12:21:46)" _ma_model_list.model_id 1 _ma_model_list.model_name "Top ranked model" _ma_model_list.model_type "Ab initio model" _ma_model_list.ordinal_id 1 # loop_ _ma_protocol_step.method_type _ma_protocol_step.ordinal_id _ma_protocol_step.protocol_id _ma_protocol_step.step_id "coevolution MSA" 1 1 1 "template search" 2 1 2 modeling 3 1 3 # loop_ _ma_qa_metric.id _ma_qa_metric.mode _ma_qa_metric.name _ma_qa_metric.software_group_id _ma_qa_metric.type 1 global pLDDT 1 pLDDT 2 local pLDDT 1 pLDDT # _ma_qa_metric_global.metric_id 1 _ma_qa_metric_global.metric_value 90.15 _ma_qa_metric_global.model_id 1 _ma_qa_metric_global.ordinal_id 1 # loop_ _ma_qa_metric_local.label_asym_id _ma_qa_metric_local.label_comp_id _ma_qa_metric_local.label_seq_id _ma_qa_metric_local.metric_id _ma_qa_metric_local.metric_value _ma_qa_metric_local.model_id _ma_qa_metric_local.ordinal_id A MET 1 2 80.76 1 1 A VAL 2 2 85.37 1 2 A SER 3 2 89.73 1 3 A TYR 4 2 89.74 1 4 A TRP 5 2 88.60 1 5 A PRO 6 2 93.66 1 6 A VAL 7 2 92.46 1 7 A LEU 8 2 91.46 1 8 A ILE 9 2 92.99 1 9 A VAL 10 2 93.48 1 10 A LEU 11 2 92.83 1 11 A CYS 12 2 94.11 1 12 A LEU 13 2 93.58 1 13 A LEU 14 2 93.25 1 14 A PRO 15 2 95.28 1 15 A ILE 16 2 91.01 1 16 A CYS 17 2 91.45 1 17 A HIS 18 2 82.64 1 18 A ALA 19 2 84.76 1 19 # _ma_software_group.group_id 1 _ma_software_group.ordinal_id 1 _ma_software_group.software_id 1 # _ma_target_entity.data_id 1 _ma_target_entity.entity_id 1 _ma_target_entity.origin . # _ma_target_entity_instance.asym_id A _ma_target_entity_instance.details . _ma_target_entity_instance.entity_id 1 # loop_ _pdbx_data_usage.details _pdbx_data_usage.id _pdbx_data_usage.type _pdbx_data_usage.url ;Non-commercial use only, by using this file you agree to the terms of use found at https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md. To request access to the AlphaFold 3 model parameters, follow the process set out at https://github.com/google-deepmind/alphafold3. You may only use these if received directly from Google. Use is subject to terms of use available at https://github.com/google-deepmind/alphafold3/blob/main/WEIGHTS_TERMS_OF_USE.md. ; 1 license https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md ;AlphaFold 3 and its output are not intended for, have not been validated for, and are not approved for clinical use. They are provided "as-is" without any warranty of any kind, whether expressed or implied. No warranty is given that use shall not infringe the rights of any third party. ; 2 disclaimer ? # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.hetero _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.pdb_ins_code _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.seq_id A 1 1 n MET . 1 A 1 A 2 1 n VAL . 2 A 2 A 3 1 n SER . 3 A 3 A 4 1 n TYR . 4 A 4 A 5 1 n TRP . 5 A 5 A 6 1 n PRO . 6 A 6 A 7 1 n VAL . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n ILE . 9 A 9 A 10 1 n VAL . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n CYS . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n PRO . 15 A 15 A 16 1 n ILE . 16 A 16 A 17 1 n CYS . 17 A 17 A 18 1 n HIS . 18 A 18 A 19 1 n ALA . 19 A 19 # _software.classification other _software.date ? _software.description "Structure prediction" _software.name AlphaFold _software.pdbx_ordinal 1 _software.type package _software.version "AlphaFold-beta-20231127 (9ceee3b5f7825b611ab42eaad843248507ced2da1e745fa3b3d93c6c4ad3ca74)" # _struct_asym.entity_id 1 _struct_asym.id A # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.label_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.auth_seq_id _atom_site.auth_asym_id _atom_site.pdbx_PDB_model_num ATOM 1 N N . MET A 1 1 ? -14.832 0.791 -4.063 1.00 87.08 1 A 1 ATOM 2 C CA . MET A 1 1 ? -13.594 0.331 -3.401 1.00 87.19 1 A 1 ATOM 3 C C . MET A 1 1 ? -12.992 1.471 -2.584 1.00 87.76 1 A 1 ATOM 4 O O . MET A 1 1 ? -12.192 2.247 -3.085 1.00 84.93 1 A 1 ATOM 5 C CB . MET A 1 1 ? -12.590 -0.132 -4.455 1.00 83.42 1 A 1 ATOM 6 C CG . MET A 1 1 ? -13.077 -1.377 -5.165 1.00 77.29 1 A 1 ATOM 7 S SD . MET A 1 1 ? -12.207 -1.687 -6.708 1.00 72.49 1 A 1 ATOM 8 C CE . MET A 1 1 ? -10.591 -2.132 -6.083 1.00 65.96 1 A 1 ATOM 9 N N . VAL A 1 2 ? -13.418 1.575 -1.338 1.00 86.54 2 A 1 ATOM 10 C CA . VAL A 1 2 ? -12.921 2.627 -0.450 1.00 89.31 2 A 1 ATOM 11 C C . VAL A 1 2 ? -12.089 2.053 0.690 1.00 91.57 2 A 1 ATOM 12 O O . VAL A 1 2 ? -11.573 2.797 1.518 1.00 89.21 2 A 1 ATOM 13 C CB . VAL A 1 2 ? -14.105 3.420 0.127 1.00 85.57 2 A 1 ATOM 14 C CG1 . VAL A 1 2 ? -14.859 4.114 -0.997 1.00 76.63 2 A 1 ATOM 15 C CG2 . VAL A 1 2 ? -15.036 2.491 0.889 1.00 78.78 2 A 1 ATOM 16 N N . SER A 1 3 ? -11.966 0.749 0.723 1.00 90.95 3 A 1 ATOM 17 C CA . SER A 1 3 ? -11.202 0.093 1.785 1.00 92.84 3 A 1 ATOM 18 C C . SER A 1 3 ? -9.916 -0.513 1.237 1.00 93.71 3 A 1 ATOM 19 O O . SER A 1 3 ? -9.539 -1.627 1.590 1.00 92.34 3 A 1 ATOM 20 C CB . SER A 1 3 ? -12.062 -0.983 2.441 1.00 89.84 3 A 1 ATOM 21 O OG . SER A 1 3 ? -12.383 -1.990 1.514 1.00 78.72 3 A 1 ATOM 22 N N . TYR A 1 4 ? -9.258 0.231 0.372 1.00 92.98 4 A 1 ATOM 23 C CA . TYR A 1 4 ? -8.000 -0.241 -0.207 1.00 93.74 4 A 1 ATOM 24 C C . TYR A 1 4 ? -6.813 0.114 0.689 1.00 94.75 4 A 1 ATOM 25 O O . TYR A 1 4 ? -5.667 0.078 0.253 1.00 93.80 4 A 1 ATOM 26 C CB . TYR A 1 4 ? -7.815 0.353 -1.602 1.00 92.75 4 A 1 ATOM 27 C CG . TYR A 1 4 ? -8.209 1.806 -1.689 1.00 88.91 4 A 1 ATOM 28 C CD1 . TYR A 1 4 ? -7.462 2.784 -1.050 1.00 87.40 4 A 1 ATOM 29 C CD2 . TYR A 1 4 ? -9.327 2.182 -2.423 1.00 86.77 4 A 1 ATOM 30 C CE1 . TYR A 1 4 ? -7.823 4.117 -1.140 1.00 86.67 4 A 1 ATOM 31 C CE2 . TYR A 1 4 ? -9.693 3.519 -2.520 1.00 86.53 4 A 1 ATOM 32 C CZ . TYR A 1 4 ? -8.936 4.481 -1.874 1.00 86.83 4 A 1 ATOM 33 O OH . TYR A 1 4 ? -9.297 5.804 -1.966 1.00 85.76 4 A 1 ATOM 34 N N . TRP A 1 5 ? -7.102 0.475 1.921 1.00 93.41 5 A 1 ATOM 35 C CA . TRP A 1 5 ? -6.041 0.808 2.870 1.00 93.32 5 A 1 ATOM 36 C C . TRP A 1 5 ? -5.110 -0.386 3.070 1.00 94.47 5 A 1 ATOM 37 O O . TRP A 1 5 ? -3.891 -0.239 2.982 1.00 93.71 5 A 1 ATOM 38 C CB . TRP A 1 5 ? -6.655 1.245 4.201 1.00 92.27 5 A 1 ATOM 39 C CG . TRP A 1 5 ? -6.883 2.723 4.248 1.00 90.01 5 A 1 ATOM 40 C CD1 . TRP A 1 5 ? -8.057 3.372 4.130 1.00 86.45 5 A 1 ATOM 41 C CD2 . TRP A 1 5 ? -5.877 3.741 4.424 1.00 88.12 5 A 1 ATOM 42 N NE1 . TRP A 1 5 ? -7.856 4.728 4.222 1.00 86.08 5 A 1 ATOM 43 C CE2 . TRP A 1 5 ? -6.530 4.991 4.404 1.00 88.06 5 A 1 ATOM 44 C CE3 . TRP A 1 5 ? -4.491 3.703 4.604 1.00 85.27 5 A 1 ATOM 45 C CZ2 . TRP A 1 5 ? -5.830 6.189 4.556 1.00 84.81 5 A 1 ATOM 46 C CZ3 . TRP A 1 5 ? -3.797 4.899 4.757 1.00 82.42 5 A 1 ATOM 47 C CH2 . TRP A 1 5 ? -4.466 6.129 4.735 1.00 81.98 5 A 1 ATOM 48 N N . PRO A 1 6 ? -5.678 -1.564 3.325 1.00 94.16 6 A 1 ATOM 49 C CA . PRO A 1 6 ? -4.830 -2.752 3.485 1.00 94.44 6 A 1 ATOM 50 C C . PRO A 1 6 ? -4.084 -3.085 2.200 1.00 95.06 6 A 1 ATOM 51 O O . PRO A 1 6 ? -2.974 -3.612 2.235 1.00 93.72 6 A 1 ATOM 52 C CB . PRO A 1 6 ? -5.832 -3.859 3.854 1.00 93.15 6 A 1 ATOM 53 C CG . PRO A 1 6 ? -7.155 -3.368 3.361 1.00 91.74 6 A 1 ATOM 54 C CD . PRO A 1 6 ? -7.102 -1.872 3.504 1.00 93.38 6 A 1 ATOM 55 N N . VAL A 1 7 ? -4.681 -2.781 1.081 1.00 93.47 7 A 1 ATOM 56 C CA . VAL A 1 7 ? -4.044 -3.033 -0.212 1.00 93.72 7 A 1 ATOM 57 C C . VAL A 1 7 ? -2.807 -2.152 -0.354 1.00 94.52 7 A 1 ATOM 58 O O . VAL A 1 7 ? -1.770 -2.589 -0.854 1.00 93.58 7 A 1 ATOM 59 C CB . VAL A 1 7 ? -5.025 -2.755 -1.362 1.00 92.95 7 A 1 ATOM 60 C CG1 . VAL A 1 7 ? -4.351 -3.011 -2.703 1.00 89.52 7 A 1 ATOM 61 C CG2 . VAL A 1 7 ? -6.258 -3.636 -1.219 1.00 89.44 7 A 1 ATOM 62 N N . LEU A 1 8 ? -2.926 -0.927 0.091 1.00 93.68 8 A 1 ATOM 63 C CA . LEU A 1 8 ? -1.806 0.006 0.016 1.00 93.83 8 A 1 ATOM 64 C C . LEU A 1 8 ? -0.643 -0.492 0.873 1.00 94.76 8 A 1 ATOM 65 O O . LEU A 1 8 ? 0.517 -0.393 0.482 1.00 94.61 8 A 1 ATOM 66 C CB . LEU A 1 8 ? -2.260 1.377 0.509 1.00 93.64 8 A 1 ATOM 67 C CG . LEU A 1 8 ? -1.191 2.443 0.335 1.00 88.78 8 A 1 ATOM 68 C CD1 . LEU A 1 8 ? -0.962 2.735 -1.143 1.00 85.93 8 A 1 ATOM 69 C CD2 . LEU A 1 8 ? -1.616 3.717 1.053 1.00 86.44 8 A 1 ATOM 70 N N . ILE A 1 9 ? -0.966 -1.012 2.025 1.00 94.32 9 A 1 ATOM 71 C CA . ILE A 1 9 ? 0.058 -1.528 2.934 1.00 94.20 9 A 1 ATOM 72 C C . ILE A 1 9 ? 0.774 -2.714 2.290 1.00 95.24 9 A 1 ATOM 73 O O . ILE A 1 9 ? 1.997 -2.831 2.368 1.00 95.00 9 A 1 ATOM 74 C CB . ILE A 1 9 ? -0.582 -1.950 4.261 1.00 93.90 9 A 1 ATOM 75 C CG1 . ILE A 1 9 ? -1.174 -0.723 4.960 1.00 91.88 9 A 1 ATOM 76 C CG2 . ILE A 1 9 ? 0.468 -2.609 5.157 1.00 91.40 9 A 1 ATOM 77 C CD1 . ILE A 1 9 ? -2.098 -1.090 6.105 1.00 87.96 9 A 1 ATOM 78 N N . VAL A 1 10 ? 0.009 -3.568 1.662 1.00 94.58 10 A 1 ATOM 79 C CA . VAL A 1 10 ? 0.592 -4.739 1.000 1.00 94.45 10 A 1 ATOM 80 C C . VAL A 1 10 ? 1.538 -4.291 -0.111 1.00 95.13 10 A 1 ATOM 81 O O . VAL A 1 10 ? 2.613 -4.861 -0.294 1.00 94.43 10 A 1 ATOM 82 C CB . VAL A 1 10 ? -0.516 -5.632 0.422 1.00 93.80 10 A 1 ATOM 83 C CG1 . VAL A 1 10 ? 0.081 -6.777 -0.382 1.00 90.87 10 A 1 ATOM 84 C CG2 . VAL A 1 10 ? -1.376 -6.180 1.550 1.00 91.12 10 A 1 ATOM 85 N N . LEU A 1 11 ? 1.139 -3.278 -0.837 1.00 94.77 11 A 1 ATOM 86 C CA . LEU A 1 11 ? 1.965 -2.766 -1.927 1.00 94.55 11 A 1 ATOM 87 C C . LEU A 1 11 ? 3.270 -2.201 -1.377 1.00 95.35 11 A 1 ATOM 88 O O . LEU A 1 11 ? 4.311 -2.292 -2.022 1.00 94.78 11 A 1 ATOM 89 C CB . LEU A 1 11 ? 1.198 -1.671 -2.673 1.00 94.29 11 A 1 ATOM 90 C CG . LEU A 1 11 ? 0.079 -2.226 -3.556 1.00 90.57 11 A 1 ATOM 91 C CD1 . LEU A 1 11 ? -0.819 -1.091 -4.035 1.00 88.75 11 A 1 ATOM 92 C CD2 . LEU A 1 11 ? 0.677 -2.950 -4.762 1.00 89.56 11 A 1 ATOM 93 N N . CYS A 1 12 ? 3.210 -1.623 -0.198 1.00 94.97 12 A 1 ATOM 94 C CA . CYS A 1 12 ? 4.407 -1.052 0.418 1.00 94.91 12 A 1 ATOM 95 C C . CYS A 1 12 ? 5.402 -2.146 0.793 1.00 95.38 12 A 1 ATOM 96 O O . CYS A 1 12 ? 6.601 -1.900 0.870 1.00 93.41 12 A 1 ATOM 97 C CB . CYS A 1 12 ? 4.017 -0.240 1.650 1.00 93.96 12 A 1 ATOM 98 S SG . CYS A 1 12 ? 3.558 1.449 1.216 1.00 92.02 12 A 1 ATOM 99 N N . LEU A 1 13 ? 4.885 -3.332 1.014 1.00 95.24 13 A 1 ATOM 100 C CA . LEU A 1 13 ? 5.762 -4.450 1.355 1.00 95.15 13 A 1 ATOM 101 C C . LEU A 1 13 ? 6.589 -4.838 0.136 1.00 95.91 13 A 1 ATOM 102 O O . LEU A 1 13 ? 7.695 -5.359 0.257 1.00 94.88 13 A 1 ATOM 103 C CB . LEU A 1 13 ? 4.921 -5.641 1.814 1.00 94.84 13 A 1 ATOM 104 C CG . LEU A 1 13 ? 4.238 -5.408 3.162 1.00 92.44 13 A 1 ATOM 105 C CD1 . LEU A 1 13 ? 3.246 -6.527 3.445 1.00 90.10 13 A 1 ATOM 106 C CD2 . LEU A 1 13 ? 5.282 -5.348 4.272 1.00 90.11 13 A 1 ATOM 107 N N . LEU A 1 14 ? 6.053 -4.572 -1.035 1.00 95.70 14 A 1 ATOM 108 C CA . LEU A 1 14 ? 6.734 -4.867 -2.287 1.00 95.10 14 A 1 ATOM 109 C C . LEU A 1 14 ? 7.858 -3.855 -2.516 1.00 95.47 14 A 1 ATOM 110 O O . LEU A 1 14 ? 7.903 -2.820 -1.856 1.00 94.31 14 A 1 ATOM 111 C CB . LEU A 1 14 ? 5.711 -4.810 -3.427 1.00 94.49 14 A 1 ATOM 112 C CG . LEU A 1 14 ? 4.724 -5.977 -3.410 1.00 91.86 14 A 1 ATOM 113 C CD1 . LEU A 1 14 ? 3.523 -5.662 -4.291 1.00 89.49 14 A 1 ATOM 114 C CD2 . LEU A 1 14 ? 5.416 -7.241 -3.917 1.00 89.58 14 A 1 ATOM 115 N N . PRO A 1 15 ? 8.750 -4.127 -3.442 1.00 96.30 15 A 1 ATOM 116 C CA . PRO A 1 15 ? 9.863 -3.215 -3.731 1.00 95.89 15 A 1 ATOM 117 C C . PRO A 1 15 ? 9.411 -1.862 -4.259 1.00 96.10 15 A 1 ATOM 118 O O . PRO A 1 15 ? 10.235 -0.986 -4.516 1.00 94.44 15 A 1 ATOM 119 C CB . PRO A 1 15 ? 10.667 -3.974 -4.791 1.00 94.79 15 A 1 ATOM 120 C CG . PRO A 1 15 ? 9.697 -4.945 -5.371 1.00 93.76 15 A 1 ATOM 121 C CD . PRO A 1 15 ? 8.773 -5.316 -4.241 1.00 95.70 15 A 1 ATOM 122 N N . ILE A 1 16 ? 8.115 -1.687 -4.419 1.00 94.49 16 A 1 ATOM 123 C CA . ILE A 1 16 ? 7.570 -0.421 -4.908 1.00 93.80 16 A 1 ATOM 124 C C . ILE A 1 16 ? 7.777 0.679 -3.871 1.00 94.11 16 A 1 ATOM 125 O O . ILE A 1 16 ? 8.246 1.770 -4.189 1.00 92.76 16 A 1 ATOM 126 C CB . ILE A 1 16 ? 6.069 -0.575 -5.218 1.00 92.82 16 A 1 ATOM 127 C CG1 . ILE A 1 16 ? 5.871 -1.632 -6.307 1.00 89.33 16 A 1 ATOM 128 C CG2 . ILE A 1 16 ? 5.498 0.767 -5.673 1.00 88.09 16 A 1 ATOM 129 C CD1 . ILE A 1 16 ? 4.417 -2.051 -6.456 1.00 82.70 16 A 1 ATOM 130 N N . CYS A 1 17 ? 7.415 0.383 -2.624 1.00 93.09 17 A 1 ATOM 131 C CA . CYS A 1 17 ? 7.581 1.352 -1.540 1.00 92.43 17 A 1 ATOM 132 C C . CYS A 1 17 ? 9.013 1.325 -1.009 1.00 92.87 17 A 1 ATOM 133 O O . CYS A 1 17 ? 9.531 2.334 -0.539 1.00 90.90 17 A 1 ATOM 134 C CB . CYS A 1 17 ? 6.593 1.049 -0.408 1.00 91.50 17 A 1 ATOM 135 S SG . CYS A 1 17 ? 4.947 1.758 -0.681 1.00 87.89 17 A 1 ATOM 136 N N . HIS A 1 18 ? 9.637 0.174 -1.085 1.00 89.97 18 A 1 ATOM 137 C CA . HIS A 1 18 ? 11.007 0.019 -0.598 1.00 89.87 18 A 1 ATOM 138 C C . HIS A 1 18 ? 11.986 -0.016 -1.772 1.00 90.97 18 A 1 ATOM 139 O O . HIS A 1 18 ? 12.793 -0.932 -1.901 1.00 88.18 18 A 1 ATOM 140 C CB . HIS A 1 18 ? 11.118 -1.276 0.208 1.00 87.93 18 A 1 ATOM 141 C CG . HIS A 1 18 ? 10.251 -1.256 1.427 1.00 83.10 18 A 1 ATOM 142 N ND1 . HIS A 1 18 ? 10.683 -0.813 2.646 1.00 73.34 18 A 1 ATOM 143 C CD2 . HIS A 1 18 ? 8.966 -1.636 1.592 1.00 73.34 18 A 1 ATOM 144 C CE1 . HIS A 1 18 ? 9.685 -0.928 3.517 1.00 74.82 18 A 1 ATOM 145 N NE2 . HIS A 1 18 ? 8.629 -1.427 2.909 1.00 74.89 18 A 1 ATOM 146 N N . ALA A 1 19 ? 11.918 1.002 -2.608 1.00 89.30 19 A 1 ATOM 147 C CA . ALA A 1 19 ? 12.782 1.063 -3.781 1.00 88.51 19 A 1 ATOM 148 C C . ALA A 1 19 ? 14.256 1.053 -3.372 1.00 87.15 19 A 1 ATOM 149 O O . ALA A 1 19 ? 14.591 1.666 -2.348 1.00 82.69 19 A 1 ATOM 150 C CB . ALA A 1 19 ? 12.468 2.316 -4.588 1.00 84.21 19 A 1 ATOM 151 O OXT . ALA A 1 19 ? 15.072 0.430 -4.068 1.00 76.70 19 A 1 #