# 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_822 # _entry.id 822 # 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" "C5 H10 N2 O3" 146.144 GLN y GLUTAMINE C(CC(=O)N)[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C2 H5 N O2" 75.067 GLY y GLYCINE C(C(=O)O)N ? "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 LEU y LEUCINE CC(C)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C6 H15 N2 O2" 147.195 LYS y LYSINE C(CC[NH3+])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" "C4 H9 N O3" 119.119 THR y THREONINE C[C@H]([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 LEU 2 1 n LEU 3 1 n LYS 4 1 n THR 5 1 n VAL 6 1 n LEU 7 1 n LEU 8 1 n LEU 9 1 n GLY 10 1 n HIS 11 1 n VAL 12 1 n ALA 13 1 n GLN 14 1 n VAL 15 1 n LEU 16 1 n MET 17 # _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 @ 2025-05-29 14:10:00)" _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 93.68 _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 83.99 1 1 A LEU 2 2 90.84 1 2 A LEU 3 2 94.50 1 3 A LYS 4 2 92.37 1 4 A THR 5 2 95.30 1 5 A VAL 6 2 97.35 1 6 A LEU 7 2 95.71 1 7 A LEU 8 2 96.09 1 8 A LEU 9 2 96.23 1 9 A GLY 10 2 97.71 1 10 A HIS 11 2 92.51 1 11 A VAL 12 2 97.65 1 12 A ALA 13 2 98.09 1 13 A GLN 14 2 93.82 1 14 A VAL 15 2 96.86 1 15 A LEU 16 2 94.92 1 16 A MET 17 2 85.39 1 17 # _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 LEU . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n LYS . 4 A 4 A 5 1 n THR . 5 A 5 A 6 1 n VAL . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n GLY . 10 A 10 A 11 1 n HIS . 11 A 11 A 12 1 n VAL . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n GLN . 14 A 14 A 15 1 n VAL . 15 A 15 A 16 1 n LEU . 16 A 16 A 17 1 n MET . 17 A 17 # _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 ? -3.068 -5.611 14.294 1.00 87.76 1 A 1 ATOM 2 C CA . MET A 1 1 ? -2.897 -4.138 14.229 1.00 90.86 1 A 1 ATOM 3 C C . MET A 1 1 ? -3.186 -3.649 12.810 1.00 93.15 1 A 1 ATOM 4 O O . MET A 1 1 ? -2.697 -4.232 11.854 1.00 90.38 1 A 1 ATOM 5 C CB . MET A 1 1 ? -1.464 -3.760 14.617 1.00 84.19 1 A 1 ATOM 6 C CG . MET A 1 1 ? -1.250 -3.913 16.124 1.00 79.27 1 A 1 ATOM 7 S SD . MET A 1 1 ? 0.430 -3.473 16.613 1.00 78.52 1 A 1 ATOM 8 C CE . MET A 1 1 ? 0.246 -3.484 18.393 1.00 67.79 1 A 1 ATOM 9 N N . LEU A 1 2 ? -3.964 -2.579 12.683 1.00 91.13 2 A 1 ATOM 10 C CA . LEU A 1 2 ? -4.351 -2.030 11.376 1.00 94.72 2 A 1 ATOM 11 C C . LEU A 1 2 ? -3.247 -1.160 10.757 1.00 96.93 2 A 1 ATOM 12 O O . LEU A 1 2 ? -3.302 -0.873 9.566 1.00 96.17 2 A 1 ATOM 13 C CB . LEU A 1 2 ? -5.638 -1.220 11.563 1.00 93.11 2 A 1 ATOM 14 C CG . LEU A 1 2 ? -6.864 -2.124 11.764 1.00 86.62 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? -7.964 -1.356 12.489 1.00 84.68 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? -7.392 -2.600 10.413 1.00 83.33 2 A 1 ATOM 17 N N . LEU A 1 3 ? -2.248 -0.758 11.527 1.00 96.55 3 A 1 ATOM 18 C CA . LEU A 1 3 ? -1.166 0.106 11.036 1.00 97.32 3 A 1 ATOM 19 C C . LEU A 1 3 ? -0.419 -0.538 9.866 1.00 97.91 3 A 1 ATOM 20 O O . LEU A 1 3 ? -0.154 0.115 8.860 1.00 97.42 3 A 1 ATOM 21 C CB . LEU A 1 3 ? -0.191 0.409 12.177 1.00 96.90 3 A 1 ATOM 22 C CG . LEU A 1 3 ? -0.711 1.473 13.148 1.00 92.75 3 A 1 ATOM 23 C CD1 . LEU A 1 3 ? -1.590 0.860 14.233 1.00 89.35 3 A 1 ATOM 24 C CD2 . LEU A 1 3 ? 0.463 2.184 13.810 1.00 87.84 3 A 1 ATOM 25 N N . LYS A 1 4 ? -0.098 -1.829 9.970 1.00 97.73 4 A 1 ATOM 26 C CA . LYS A 1 4 ? 0.613 -2.548 8.901 1.00 97.81 4 A 1 ATOM 27 C C . LYS A 1 4 ? -0.276 -2.710 7.667 1.00 98.05 4 A 1 ATOM 28 O O . LYS A 1 4 ? 0.202 -2.600 6.543 1.00 97.83 4 A 1 ATOM 29 C CB . LYS A 1 4 ? 1.070 -3.918 9.416 1.00 97.28 4 A 1 ATOM 30 C CG . LYS A 1 4 ? 2.194 -3.776 10.442 1.00 91.72 4 A 1 ATOM 31 C CD . LYS A 1 4 ? 2.652 -5.145 10.922 1.00 90.11 4 A 1 ATOM 32 C CE . LYS A 1 4 ? 3.768 -5.001 11.948 1.00 83.69 4 A 1 ATOM 33 N NZ . LYS A 1 4 ? 4.187 -6.326 12.473 1.00 77.13 4 A 1 ATOM 34 N N . THR A 1 5 ? -1.550 -2.936 7.853 1.00 97.59 5 A 1 ATOM 35 C CA . THR A 1 5 ? -2.509 -3.087 6.754 1.00 97.56 5 A 1 ATOM 36 C C . THR A 1 5 ? -2.648 -1.781 5.973 1.00 97.90 5 A 1 ATOM 37 O O . THR A 1 5 ? -2.662 -1.794 4.745 1.00 97.35 5 A 1 ATOM 38 C CB . THR A 1 5 ? -3.872 -3.517 7.311 1.00 96.91 5 A 1 ATOM 39 O OG1 . THR A 1 5 ? -3.695 -4.589 8.223 1.00 90.16 5 A 1 ATOM 40 C CG2 . THR A 1 5 ? -4.792 -3.999 6.202 1.00 89.66 5 A 1 ATOM 41 N N . VAL A 1 6 ? -2.722 -0.660 6.655 1.00 98.23 6 A 1 ATOM 42 C CA . VAL A 1 6 ? -2.833 0.656 6.010 1.00 98.20 6 A 1 ATOM 43 C C . VAL A 1 6 ? -1.586 0.948 5.168 1.00 98.28 6 A 1 ATOM 44 O O . VAL A 1 6 ? -1.694 1.435 4.042 1.00 97.82 6 A 1 ATOM 45 C CB . VAL A 1 6 ? -3.052 1.749 7.069 1.00 97.82 6 A 1 ATOM 46 C CG1 . VAL A 1 6 ? -3.025 3.139 6.451 1.00 95.47 6 A 1 ATOM 47 C CG2 . VAL A 1 6 ? -4.398 1.546 7.763 1.00 95.65 6 A 1 ATOM 48 N N . LEU A 1 7 ? -0.411 0.617 5.688 1.00 98.18 7 A 1 ATOM 49 C CA . LEU A 1 7 ? 0.844 0.823 4.960 1.00 98.06 7 A 1 ATOM 50 C C . LEU A 1 7 ? 0.901 -0.043 3.700 1.00 98.23 7 A 1 ATOM 51 O O . LEU A 1 7 ? 1.294 0.439 2.640 1.00 97.94 7 A 1 ATOM 52 C CB . LEU A 1 7 ? 2.018 0.500 5.890 1.00 97.87 7 A 1 ATOM 53 C CG . LEU A 1 7 ? 2.292 1.621 6.898 1.00 93.11 7 A 1 ATOM 54 C CD1 . LEU A 1 7 ? 3.141 1.098 8.047 1.00 90.84 7 A 1 ATOM 55 C CD2 . LEU A 1 7 ? 3.031 2.773 6.221 1.00 91.43 7 A 1 ATOM 56 N N . LEU A 1 8 ? 0.488 -1.301 3.797 1.00 98.26 8 A 1 ATOM 57 C CA . LEU A 1 8 ? 0.488 -2.215 2.652 1.00 98.19 8 A 1 ATOM 58 C C . LEU A 1 8 ? -0.480 -1.748 1.566 1.00 98.34 8 A 1 ATOM 59 O O . LEU A 1 8 ? -0.102 -1.678 0.398 1.00 98.12 8 A 1 ATOM 60 C CB . LEU A 1 8 ? 0.123 -3.623 3.141 1.00 97.99 8 A 1 ATOM 61 C CG . LEU A 1 8 ? 1.332 -4.372 3.703 1.00 93.56 8 A 1 ATOM 62 C CD1 . LEU A 1 8 ? 0.883 -5.481 4.643 1.00 91.95 8 A 1 ATOM 63 C CD2 . LEU A 1 8 ? 2.148 -4.979 2.568 1.00 92.30 8 A 1 ATOM 64 N N . LEU A 1 9 ? -1.705 -1.403 1.925 1.00 98.05 9 A 1 ATOM 65 C CA . LEU A 1 9 ? -2.709 -0.941 0.962 1.00 97.90 9 A 1 ATOM 66 C C . LEU A 1 9 ? -2.272 0.358 0.288 1.00 98.09 9 A 1 ATOM 67 O O . LEU A 1 9 ? -2.382 0.493 -0.928 1.00 97.58 9 A 1 ATOM 68 C CB . LEU A 1 9 ? -4.051 -0.748 1.671 1.00 97.37 9 A 1 ATOM 69 C CG . LEU A 1 9 ? -4.967 -1.971 1.557 1.00 94.73 9 A 1 ATOM 70 C CD1 . LEU A 1 9 ? -4.583 -3.042 2.571 1.00 93.35 9 A 1 ATOM 71 C CD2 . LEU A 1 9 ? -6.409 -1.561 1.783 1.00 92.75 9 A 1 ATOM 72 N N . GLY A 1 10 ? -1.773 1.301 1.065 1.00 97.84 10 A 1 ATOM 73 C CA . GLY A 1 10 ? -1.315 2.585 0.525 1.00 97.55 10 A 1 ATOM 74 C C . GLY A 1 10 ? -0.117 2.422 -0.401 1.00 97.94 10 A 1 ATOM 75 O O . GLY A 1 10 ? -0.054 3.051 -1.454 1.00 97.51 10 A 1 ATOM 76 N N . HIS A 1 11 ? 0.830 1.551 -0.043 1.00 98.03 11 A 1 ATOM 77 C CA . HIS A 1 11 ? 2.035 1.331 -0.849 1.00 98.03 11 A 1 ATOM 78 C C . HIS A 1 11 ? 1.690 0.658 -2.177 1.00 98.41 11 A 1 ATOM 79 O O . HIS A 1 11 ? 2.163 1.079 -3.227 1.00 98.04 11 A 1 ATOM 80 C CB . HIS A 1 11 ? 3.027 0.482 -0.052 1.00 97.58 11 A 1 ATOM 81 C CG . HIS A 1 11 ? 4.441 0.928 -0.274 1.00 93.14 11 A 1 ATOM 82 N ND1 . HIS A 1 11 ? 5.095 0.892 -1.477 1.00 83.26 11 A 1 ATOM 83 C CD2 . HIS A 1 11 ? 5.318 1.455 0.629 1.00 84.87 11 A 1 ATOM 84 C CE1 . HIS A 1 11 ? 6.325 1.376 -1.302 1.00 86.61 11 A 1 ATOM 85 N NE2 . HIS A 1 11 ? 6.496 1.726 -0.037 1.00 87.09 11 A 1 ATOM 86 N N . VAL A 1 12 ? 0.840 -0.362 -2.154 1.00 98.40 12 A 1 ATOM 87 C CA . VAL A 1 12 ? 0.430 -1.074 -3.373 1.00 98.34 12 A 1 ATOM 88 C C . VAL A 1 12 ? -0.313 -0.131 -4.321 1.00 98.44 12 A 1 ATOM 89 O O . VAL A 1 12 ? -0.068 -0.144 -5.528 1.00 98.08 12 A 1 ATOM 90 C CB . VAL A 1 12 ? -0.444 -2.289 -3.005 1.00 97.88 12 A 1 ATOM 91 C CG1 . VAL A 1 12 ? -1.012 -2.959 -4.245 1.00 95.85 12 A 1 ATOM 92 C CG2 . VAL A 1 12 ? 0.376 -3.312 -2.228 1.00 96.58 12 A 1 ATOM 93 N N . ALA A 1 13 ? -1.195 0.694 -3.798 1.00 98.32 13 A 1 ATOM 94 C CA . ALA A 1 13 ? -1.949 1.649 -4.613 1.00 98.23 13 A 1 ATOM 95 C C . ALA A 1 13 ? -1.022 2.676 -5.276 1.00 98.37 13 A 1 ATOM 96 O O . ALA A 1 13 ? -1.207 3.016 -6.442 1.00 97.79 13 A 1 ATOM 97 C CB . ALA A 1 13 ? -2.988 2.340 -3.730 1.00 97.72 13 A 1 ATOM 98 N N . GLN A 1 14 ? -0.013 3.155 -4.563 1.00 98.39 14 A 1 ATOM 99 C CA . GLN A 1 14 ? 0.940 4.130 -5.111 1.00 98.28 14 A 1 ATOM 100 C C . GLN A 1 14 ? 1.848 3.504 -6.171 1.00 98.40 14 A 1 ATOM 101 O O . GLN A 1 14 ? 2.165 4.156 -7.160 1.00 97.41 14 A 1 ATOM 102 C CB . GLN A 1 14 ? 1.789 4.706 -3.979 1.00 97.74 14 A 1 ATOM 103 C CG . GLN A 1 14 ? 1.022 5.793 -3.225 1.00 93.25 14 A 1 ATOM 104 C CD . GLN A 1 14 ? 1.871 6.410 -2.127 1.00 91.24 14 A 1 ATOM 105 O OE1 . GLN A 1 14 ? 3.089 6.493 -2.212 1.00 85.96 14 A 1 ATOM 106 N NE2 . GLN A 1 14 ? 1.265 6.863 -1.061 1.00 83.67 14 A 1 ATOM 107 N N . VAL A 1 15 ? 2.253 2.260 -5.991 1.00 98.15 15 A 1 ATOM 108 C CA . VAL A 1 15 ? 3.128 1.574 -6.957 1.00 98.12 15 A 1 ATOM 109 C C . VAL A 1 15 ? 2.405 1.364 -8.291 1.00 98.26 15 A 1 ATOM 110 O O . VAL A 1 15 ? 3.007 1.512 -9.355 1.00 97.22 15 A 1 ATOM 111 C CB . VAL A 1 15 ? 3.605 0.230 -6.371 1.00 97.52 15 A 1 ATOM 112 C CG1 . VAL A 1 15 ? 4.331 -0.616 -7.412 1.00 94.19 15 A 1 ATOM 113 C CG2 . VAL A 1 15 ? 4.558 0.475 -5.203 1.00 94.55 15 A 1 ATOM 114 N N . LEU A 1 16 ? 1.126 1.036 -8.255 1.00 97.53 16 A 1 ATOM 115 C CA . LEU A 1 16 ? 0.337 0.811 -9.472 1.00 97.27 16 A 1 ATOM 116 C C . LEU A 1 16 ? -0.095 2.122 -10.129 1.00 97.39 16 A 1 ATOM 117 O O . LEU A 1 16 ? -0.312 2.163 -11.340 1.00 96.12 16 A 1 ATOM 118 C CB . LEU A 1 16 ? -0.893 -0.036 -9.112 1.00 96.54 16 A 1 ATOM 119 C CG . LEU A 1 16 ? -0.536 -1.493 -8.784 1.00 94.14 16 A 1 ATOM 120 C CD1 . LEU A 1 16 ? -1.687 -2.166 -8.052 1.00 90.88 16 A 1 ATOM 121 C CD2 . LEU A 1 16 ? -0.241 -2.273 -10.068 1.00 89.46 16 A 1 ATOM 122 N N . MET A 1 17 ? -0.216 3.176 -9.351 1.00 94.69 17 A 1 ATOM 123 C CA . MET A 1 17 ? -0.692 4.470 -9.848 1.00 91.99 17 A 1 ATOM 124 C C . MET A 1 17 ? 0.436 5.264 -10.513 1.00 90.41 17 A 1 ATOM 125 O O . MET A 1 17 ? 1.390 5.630 -9.846 1.00 86.55 17 A 1 ATOM 126 C CB . MET A 1 17 ? -1.317 5.259 -8.687 1.00 86.73 17 A 1 ATOM 127 C CG . MET A 1 17 ? -2.203 6.377 -9.175 1.00 82.49 17 A 1 ATOM 128 S SD . MET A 1 17 ? -3.246 7.028 -7.858 1.00 81.85 17 A 1 ATOM 129 C CE . MET A 1 17 ? -4.192 8.223 -8.795 1.00 73.31 17 A 1 ATOM 130 O OXT . MET A 1 17 ? 0.328 5.520 -11.711 1.00 80.46 17 A 1 #