# 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_spkb15866 # _entry.id spkb15866 # 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" "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 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" "C9 H11 N O2" 165.189 PHE y PHENYLALANINE c1ccc(cc1)C[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" "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 GLN 2 1 n CYS 3 1 n LEU 4 1 n LEU 5 1 n LEU 6 1 n LEU 7 1 n PRO 8 1 n PHE 9 1 n LEU 10 1 n LEU 11 1 n LEU 12 1 n GLY 13 1 n THR 14 1 n VAL 15 1 n SER 16 1 n ALA 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 @ 2025-07-09 20:31:35)" _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 86.93 _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 77.89 1 1 A GLN 2 2 82.01 1 2 A CYS 3 2 87.28 1 3 A LEU 4 2 87.95 1 4 A LEU 5 2 87.44 1 5 A LEU 6 2 87.47 1 6 A LEU 7 2 87.90 1 7 A PRO 8 2 92.85 1 8 A PHE 9 2 86.94 1 9 A LEU 10 2 90.28 1 10 A LEU 11 2 89.70 1 11 A LEU 12 2 88.45 1 12 A GLY 13 2 91.31 1 13 A THR 14 2 86.89 1 14 A VAL 15 2 86.25 1 15 A SER 16 2 87.17 1 16 A ALA 17 2 82.45 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 GLN . 2 A 2 A 3 1 n CYS . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n PRO . 8 A 8 A 9 1 n PHE . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n GLY . 13 A 13 A 14 1 n THR . 14 A 14 A 15 1 n VAL . 15 A 15 A 16 1 n SER . 16 A 16 A 17 1 n ALA . 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 ? -5.702 11.067 2.010 1.00 84.35 1 A 1 ATOM 2 C CA . MET A 1 1 ? -5.723 9.601 2.073 1.00 85.50 1 A 1 ATOM 3 C C . MET A 1 1 ? -4.342 9.055 2.413 1.00 85.81 1 A 1 ATOM 4 O O . MET A 1 1 ? -3.599 8.626 1.535 1.00 83.09 1 A 1 ATOM 5 C CB . MET A 1 1 ? -6.196 9.032 0.734 1.00 80.14 1 A 1 ATOM 6 C CG . MET A 1 1 ? -7.693 9.113 0.580 1.00 75.00 1 A 1 ATOM 7 S SD . MET A 1 1 ? -8.217 8.926 -1.137 1.00 69.24 1 A 1 ATOM 8 C CE . MET A 1 1 ? -8.035 10.607 -1.703 1.00 59.98 1 A 1 ATOM 9 N N . GLN A 1 2 ? -3.992 9.093 3.692 1.00 88.89 2 A 1 ATOM 10 C CA . GLN A 1 2 ? -2.713 8.599 4.166 1.00 90.05 2 A 1 ATOM 11 C C . GLN A 1 2 ? -2.908 7.400 5.091 1.00 90.53 2 A 1 ATOM 12 O O . GLN A 1 2 ? -3.872 7.336 5.841 1.00 87.59 2 A 1 ATOM 13 C CB . GLN A 1 2 ? -1.947 9.707 4.887 1.00 86.61 2 A 1 ATOM 14 C CG . GLN A 1 2 ? -2.716 10.371 6.004 1.00 79.04 2 A 1 ATOM 15 C CD . GLN A 1 2 ? -3.633 11.472 5.509 1.00 76.07 2 A 1 ATOM 16 O OE1 . GLN A 1 2 ? -4.742 11.215 5.061 1.00 72.01 2 A 1 ATOM 17 N NE2 . GLN A 1 2 ? -3.176 12.704 5.587 1.00 67.33 2 A 1 ATOM 18 N N . CYS A 1 3 ? -1.983 6.451 5.007 1.00 88.52 3 A 1 ATOM 19 C CA . CYS A 1 3 ? -2.071 5.235 5.823 1.00 89.91 3 A 1 ATOM 20 C C . CYS A 1 3 ? -3.331 4.436 5.499 1.00 91.09 3 A 1 ATOM 21 O O . CYS A 1 3 ? -3.816 3.671 6.332 1.00 87.58 3 A 1 ATOM 22 C CB . CYS A 1 3 ? -2.048 5.591 7.322 1.00 86.56 3 A 1 ATOM 23 S SG . CYS A 1 3 ? -0.605 6.557 7.814 1.00 80.00 3 A 1 ATOM 24 N N . LEU A 1 4 ? -3.851 4.654 4.296 1.00 89.85 4 A 1 ATOM 25 C CA . LEU A 1 4 ? -5.070 3.976 3.860 1.00 91.35 4 A 1 ATOM 26 C C . LEU A 1 4 ? -4.842 3.273 2.529 1.00 92.76 4 A 1 ATOM 27 O O . LEU A 1 4 ? -5.313 2.156 2.305 1.00 91.43 4 A 1 ATOM 28 C CB . LEU A 1 4 ? -6.222 4.978 3.750 1.00 90.77 4 A 1 ATOM 29 C CG . LEU A 1 4 ? -7.485 4.596 4.513 1.00 85.55 4 A 1 ATOM 30 C CD1 . LEU A 1 4 ? -8.399 5.805 4.677 1.00 81.65 4 A 1 ATOM 31 C CD2 . LEU A 1 4 ? -8.210 3.461 3.825 1.00 80.24 4 A 1 ATOM 32 N N . LEU A 1 5 ? -4.113 3.941 1.643 1.00 90.26 5 A 1 ATOM 33 C CA . LEU A 1 5 ? -3.819 3.392 0.324 1.00 91.06 5 A 1 ATOM 34 C C . LEU A 1 5 ? -2.463 2.695 0.297 1.00 92.64 5 A 1 ATOM 35 O O . LEU A 1 5 ? -2.248 1.772 -0.490 1.00 91.21 5 A 1 ATOM 36 C CB . LEU A 1 5 ? -3.855 4.504 -0.722 1.00 89.84 5 A 1 ATOM 37 C CG . LEU A 1 5 ? -5.250 5.020 -1.070 1.00 83.60 5 A 1 ATOM 38 C CD1 . LEU A 1 5 ? -5.145 6.320 -1.858 1.00 80.69 5 A 1 ATOM 39 C CD2 . LEU A 1 5 ? -6.017 3.982 -1.871 1.00 80.24 5 A 1 ATOM 40 N N . LEU A 1 6 ? -1.559 3.137 1.146 1.00 90.40 6 A 1 ATOM 41 C CA . LEU A 1 6 ? -0.222 2.558 1.206 1.00 90.94 6 A 1 ATOM 42 C C . LEU A 1 6 ? -0.233 1.186 1.875 1.00 92.46 6 A 1 ATOM 43 O O . LEU A 1 6 ? 0.654 0.365 1.635 1.00 91.63 6 A 1 ATOM 44 C CB . LEU A 1 6 ? 0.722 3.508 1.949 1.00 90.40 6 A 1 ATOM 45 C CG . LEU A 1 6 ? 0.318 3.833 3.382 1.00 83.21 6 A 1 ATOM 46 C CD1 . LEU A 1 6 ? 1.169 3.041 4.363 1.00 80.34 6 A 1 ATOM 47 C CD2 . LEU A 1 6 ? 0.475 5.321 3.651 1.00 80.35 6 A 1 ATOM 48 N N . LEU A 1 7 ? -1.248 0.948 2.704 1.00 91.25 7 A 1 ATOM 49 C CA . LEU A 1 7 ? -1.383 -0.337 3.386 1.00 91.40 7 A 1 ATOM 50 C C . LEU A 1 7 ? -1.657 -1.471 2.393 1.00 92.82 7 A 1 ATOM 51 O O . LEU A 1 7 ? -0.925 -2.468 2.379 1.00 92.52 7 A 1 ATOM 52 C CB . LEU A 1 7 ? -2.483 -0.256 4.455 1.00 90.49 7 A 1 ATOM 53 C CG . LEU A 1 7 ? -2.812 -1.563 5.168 1.00 83.99 7 A 1 ATOM 54 C CD1 . LEU A 1 7 ? -1.619 -2.056 5.978 1.00 80.63 7 A 1 ATOM 55 C CD2 . LEU A 1 7 ? -4.021 -1.370 6.073 1.00 80.08 7 A 1 ATOM 56 N N . PRO A 1 8 ? -2.704 -1.339 1.569 1.00 93.36 8 A 1 ATOM 57 C CA . PRO A 1 8 ? -3.000 -2.370 0.565 1.00 93.61 8 A 1 ATOM 58 C C . PRO A 1 8 ? -1.981 -2.373 -0.565 1.00 94.39 8 A 1 ATOM 59 O O . PRO A 1 8 ? -1.722 -3.410 -1.174 1.00 93.15 8 A 1 ATOM 60 C CB . PRO A 1 8 ? -4.388 -1.973 0.043 1.00 92.05 8 A 1 ATOM 61 C CG . PRO A 1 8 ? -4.486 -0.515 0.292 1.00 90.35 8 A 1 ATOM 62 C CD . PRO A 1 8 ? -3.701 -0.260 1.555 1.00 93.02 8 A 1 ATOM 63 N N . PHE A 1 9 ? -1.398 -1.217 -0.827 1.00 89.13 9 A 1 ATOM 64 C CA . PHE A 1 9 ? -0.381 -1.072 -1.860 1.00 89.38 9 A 1 ATOM 65 C C . PHE A 1 9 ? 0.848 -1.913 -1.526 1.00 91.02 9 A 1 ATOM 66 O O . PHE A 1 9 ? 1.521 -2.432 -2.416 1.00 89.64 9 A 1 ATOM 67 C CB . PHE A 1 9 ? 0.003 0.403 -1.998 1.00 88.86 9 A 1 ATOM 68 C CG . PHE A 1 9 ? 1.408 0.620 -2.491 1.00 87.25 9 A 1 ATOM 69 C CD1 . PHE A 1 9 ? 1.736 0.392 -3.819 1.00 84.81 9 A 1 ATOM 70 C CD2 . PHE A 1 9 ? 2.396 1.044 -1.622 1.00 84.84 9 A 1 ATOM 71 C CE1 . PHE A 1 9 ? 3.028 0.588 -4.275 1.00 83.81 9 A 1 ATOM 72 C CE2 . PHE A 1 9 ? 3.696 1.238 -2.076 1.00 83.11 9 A 1 ATOM 73 C CZ . PHE A 1 9 ? 4.009 1.010 -3.399 1.00 84.51 9 A 1 ATOM 74 N N . LEU A 1 10 ? 1.128 -2.045 -0.242 1.00 92.81 10 A 1 ATOM 75 C CA . LEU A 1 10 ? 2.266 -2.827 0.221 1.00 92.71 10 A 1 ATOM 76 C C . LEU A 1 10 ? 2.093 -4.293 -0.150 1.00 93.69 10 A 1 ATOM 77 O O . LEU A 1 10 ? 3.057 -4.973 -0.504 1.00 92.44 10 A 1 ATOM 78 C CB . LEU A 1 10 ? 2.430 -2.669 1.732 1.00 92.26 10 A 1 ATOM 79 C CG . LEU A 1 10 ? 3.815 -3.011 2.268 1.00 88.48 10 A 1 ATOM 80 C CD1 . LEU A 1 10 ? 4.215 -2.035 3.366 1.00 84.78 10 A 1 ATOM 81 C CD2 . LEU A 1 10 ? 3.860 -4.433 2.792 1.00 85.11 10 A 1 ATOM 82 N N . LEU A 1 11 ? 0.868 -4.775 -0.075 1.00 93.05 11 A 1 ATOM 83 C CA . LEU A 1 11 ? 0.553 -6.153 -0.424 1.00 92.77 11 A 1 ATOM 84 C C . LEU A 1 11 ? 0.703 -6.378 -1.918 1.00 93.36 11 A 1 ATOM 85 O O . LEU A 1 11 ? 1.180 -7.427 -2.353 1.00 92.34 11 A 1 ATOM 86 C CB . LEU A 1 11 ? -0.869 -6.496 0.016 1.00 92.18 11 A 1 ATOM 87 C CG . LEU A 1 11 ? -1.073 -6.618 1.523 1.00 87.24 11 A 1 ATOM 88 C CD1 . LEU A 1 11 ? -2.553 -6.569 1.869 1.00 83.05 11 A 1 ATOM 89 C CD2 . LEU A 1 11 ? -0.459 -7.917 2.033 1.00 83.59 11 A 1 ATOM 90 N N . LEU A 1 12 ? 0.299 -5.392 -2.700 1.00 92.48 12 A 1 ATOM 91 C CA . LEU A 1 12 ? 0.401 -5.466 -4.150 1.00 92.07 12 A 1 ATOM 92 C C . LEU A 1 12 ? 1.852 -5.357 -4.595 1.00 92.85 12 A 1 ATOM 93 O O . LEU A 1 12 ? 2.238 -5.914 -5.623 1.00 91.03 12 A 1 ATOM 94 C CB . LEU A 1 12 ? -0.430 -4.354 -4.789 1.00 90.60 12 A 1 ATOM 95 C CG . LEU A 1 12 ? -1.940 -4.476 -4.600 1.00 85.81 12 A 1 ATOM 96 C CD1 . LEU A 1 12 ? -2.626 -3.169 -4.969 1.00 81.53 12 A 1 ATOM 97 C CD2 . LEU A 1 12 ? -2.489 -5.616 -5.446 1.00 81.20 12 A 1 ATOM 98 N N . GLY A 1 13 ? 2.634 -4.644 -3.813 1.00 91.55 13 A 1 ATOM 99 C CA . GLY A 1 13 ? 4.041 -4.470 -4.114 1.00 91.34 13 A 1 ATOM 100 C C . GLY A 1 13 ? 4.841 -5.734 -3.891 1.00 92.28 13 A 1 ATOM 101 O O . GLY A 1 13 ? 5.729 -6.062 -4.675 1.00 90.06 13 A 1 ATOM 102 N N . THR A 1 14 ? 4.526 -6.451 -2.828 1.00 91.14 14 A 1 ATOM 103 C CA . THR A 1 14 ? 5.228 -7.686 -2.495 1.00 91.13 14 A 1 ATOM 104 C C . THR A 1 14 ? 4.809 -8.835 -3.404 1.00 90.59 14 A 1 ATOM 105 O O . THR A 1 14 ? 5.618 -9.703 -3.728 1.00 86.95 14 A 1 ATOM 106 C CB . THR A 1 14 ? 5.000 -8.070 -1.021 1.00 88.56 14 A 1 ATOM 107 O OG1 . THR A 1 14 ? 5.780 -9.230 -0.715 1.00 80.53 14 A 1 ATOM 108 C CG2 . THR A 1 14 ? 3.545 -8.365 -0.736 1.00 79.36 14 A 1 ATOM 109 N N . VAL A 1 15 ? 3.545 -8.831 -3.812 1.00 90.88 15 A 1 ATOM 110 C CA . VAL A 1 15 ? 3.028 -9.874 -4.695 1.00 89.98 15 A 1 ATOM 111 C C . VAL A 1 15 ? 3.498 -9.657 -6.128 1.00 90.36 15 A 1 ATOM 112 O O . VAL A 1 15 ? 3.652 -10.613 -6.892 1.00 86.45 15 A 1 ATOM 113 C CB . VAL A 1 15 ? 1.485 -9.931 -4.651 1.00 86.62 15 A 1 ATOM 114 C CG1 . VAL A 1 15 ? 0.882 -8.682 -5.281 1.00 79.18 15 A 1 ATOM 115 C CG2 . VAL A 1 15 ? 0.977 -11.172 -5.356 1.00 80.25 15 A 1 ATOM 116 N N . SER A 1 16 ? 3.718 -8.407 -6.482 1.00 90.42 16 A 1 ATOM 117 C CA . SER A 1 16 ? 4.174 -8.050 -7.818 1.00 90.52 16 A 1 ATOM 118 C C . SER A 1 16 ? 5.674 -8.258 -7.960 1.00 90.12 16 A 1 ATOM 119 O O . SER A 1 16 ? 6.160 -8.629 -9.032 1.00 87.32 16 A 1 ATOM 120 C CB . SER A 1 16 ? 3.820 -6.602 -8.134 1.00 87.37 16 A 1 ATOM 121 O OG . SER A 1 16 ? 4.213 -6.255 -9.431 1.00 77.25 16 A 1 ATOM 122 N N . ALA A 1 17 ? 6.400 -8.016 -6.884 1.00 89.37 17 A 1 ATOM 123 C CA . ALA A 1 17 ? 7.850 -8.161 -6.866 1.00 87.23 17 A 1 ATOM 124 C C . ALA A 1 17 ? 8.234 -9.632 -6.763 1.00 84.91 17 A 1 ATOM 125 O O . ALA A 1 17 ? 9.272 -10.024 -7.315 1.00 79.62 17 A 1 ATOM 126 C CB . ALA A 1 17 ? 8.446 -7.363 -5.711 1.00 81.36 17 A 1 ATOM 127 O OXT . ALA A 1 17 ? 7.500 -10.388 -6.117 1.00 72.19 17 A 1 #