# 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_spkb36847 # _entry.id spkb36847 # 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 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" "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" "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 THR 1 1 n LYS 2 1 n SER 3 1 n ILE 4 1 n LEU 5 1 n ILE 6 1 n LEU 7 1 n PRO 8 1 n SER 9 1 n ALA 10 1 n LEU 11 1 n MET 12 1 n ILE 13 1 n GLN 14 1 n SER 15 1 n ALA 16 1 n VAL 17 1 n GLY 18 # _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 @ 2025-07-07 05:56:06)" _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 93.95 _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 THR 1 2 92.37 1 1 A LYS 2 2 88.59 1 2 A SER 3 2 95.63 1 3 A ILE 4 2 95.24 1 4 A LEU 5 2 94.89 1 5 A ILE 6 2 96.16 1 6 A LEU 7 2 95.39 1 7 A PRO 8 2 96.27 1 8 A SER 9 2 95.71 1 9 A ALA 10 2 97.04 1 10 A LEU 11 2 94.80 1 11 A MET 12 2 92.36 1 12 A ILE 13 2 95.61 1 13 A GLN 14 2 90.66 1 14 A SER 15 2 95.17 1 15 A ALA 16 2 97.22 1 16 A VAL 17 2 93.62 1 17 A GLY 18 2 86.01 1 18 # _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 THR . 1 A 1 A 2 1 n LYS . 2 A 2 A 3 1 n SER . 3 A 3 A 4 1 n ILE . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n ILE . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n PRO . 8 A 8 A 9 1 n SER . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n MET . 12 A 12 A 13 1 n ILE . 13 A 13 A 14 1 n GLN . 14 A 14 A 15 1 n SER . 15 A 15 A 16 1 n ALA . 16 A 16 A 17 1 n VAL . 17 A 17 A 18 1 n GLY . 18 A 18 # _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 . THR A 1 1 ? -7.626 -3.229 12.108 1.00 94.22 1 A 1 ATOM 2 C CA . THR A 1 1 ? -7.921 -3.705 10.740 1.00 95.21 1 A 1 ATOM 3 C C . THR A 1 1 ? -6.809 -4.601 10.201 1.00 95.35 1 A 1 ATOM 4 O O . THR A 1 1 ? -5.638 -4.396 10.507 1.00 93.16 1 A 1 ATOM 5 C CB . THR A 1 1 ? -8.084 -2.525 9.783 1.00 92.93 1 A 1 ATOM 6 O OG1 . THR A 1 1 ? -7.162 -1.503 10.150 1.00 87.62 1 A 1 ATOM 7 C CG2 . THR A 1 1 ? -9.484 -1.961 9.844 1.00 88.09 1 A 1 ATOM 8 N N . LYS A 1 2 ? -7.181 -5.580 9.393 1.00 94.53 2 A 1 ATOM 9 C CA . LYS A 1 2 ? -6.204 -6.512 8.826 1.00 94.48 2 A 1 ATOM 10 C C . LYS A 1 2 ? -5.770 -6.078 7.426 1.00 94.95 2 A 1 ATOM 11 O O . LYS A 1 2 ? -4.855 -6.661 6.848 1.00 94.23 2 A 1 ATOM 12 C CB . LYS A 1 2 ? -6.806 -7.918 8.779 1.00 92.86 2 A 1 ATOM 13 C CG . LYS A 1 2 ? -7.094 -8.488 10.158 1.00 86.51 2 A 1 ATOM 14 C CD . LYS A 1 2 ? -7.665 -9.881 10.071 1.00 85.49 2 A 1 ATOM 15 C CE . LYS A 1 2 ? -7.912 -10.454 11.450 1.00 80.23 2 A 1 ATOM 16 N NZ . LYS A 1 2 ? -8.346 -11.880 11.365 1.00 74.02 2 A 1 ATOM 17 N N . SER A 1 3 ? -6.400 -5.063 6.901 1.00 96.68 3 A 1 ATOM 18 C CA . SER A 1 3 ? -6.094 -4.544 5.572 1.00 97.03 3 A 1 ATOM 19 C C . SER A 1 3 ? -5.046 -3.429 5.642 1.00 97.44 3 A 1 ATOM 20 O O . SER A 1 3 ? -5.142 -2.421 4.946 1.00 96.51 3 A 1 ATOM 21 C CB . SER A 1 3 ? -7.370 -4.046 4.908 1.00 95.95 3 A 1 ATOM 22 O OG . SER A 1 3 ? -7.281 -4.178 3.514 1.00 90.19 3 A 1 ATOM 23 N N . ILE A 1 4 ? -4.027 -3.612 6.463 1.00 97.07 4 A 1 ATOM 24 C CA . ILE A 1 4 ? -2.970 -2.625 6.661 1.00 96.93 4 A 1 ATOM 25 C C . ILE A 1 4 ? -1.900 -2.734 5.573 1.00 97.34 4 A 1 ATOM 26 O O . ILE A 1 4 ? -0.757 -2.324 5.749 1.00 96.64 4 A 1 ATOM 27 C CB . ILE A 1 4 ? -2.329 -2.784 8.056 1.00 96.70 4 A 1 ATOM 28 C CG1 . ILE A 1 4 ? -3.411 -2.846 9.146 1.00 94.40 4 A 1 ATOM 29 C CG2 . ILE A 1 4 ? -1.371 -1.632 8.367 1.00 93.24 4 A 1 ATOM 30 C CD1 . ILE A 1 4 ? -4.172 -1.555 9.313 1.00 89.59 4 A 1 ATOM 31 N N . LEU A 1 5 ? -2.275 -3.277 4.438 1.00 97.34 5 A 1 ATOM 32 C CA . LEU A 1 5 ? -1.341 -3.442 3.328 1.00 97.08 5 A 1 ATOM 33 C C . LEU A 1 5 ? -1.517 -2.341 2.290 1.00 97.41 5 A 1 ATOM 34 O O . LEU A 1 5 ? -0.582 -2.001 1.563 1.00 96.83 5 A 1 ATOM 35 C CB . LEU A 1 5 ? -1.557 -4.810 2.686 1.00 96.61 5 A 1 ATOM 36 C CG . LEU A 1 5 ? -1.198 -5.992 3.583 1.00 92.58 5 A 1 ATOM 37 C CD1 . LEU A 1 5 ? -1.958 -7.235 3.153 1.00 90.98 5 A 1 ATOM 38 C CD2 . LEU A 1 5 ? 0.301 -6.256 3.526 1.00 90.28 5 A 1 ATOM 39 N N . ILE A 1 6 ? -2.700 -1.788 2.231 1.00 97.57 6 A 1 ATOM 40 C CA . ILE A 1 6 ? -3.012 -0.731 1.276 1.00 97.24 6 A 1 ATOM 41 C C . ILE A 1 6 ? -2.627 0.651 1.797 1.00 97.34 6 A 1 ATOM 42 O O . ILE A 1 6 ? -2.151 1.498 1.038 1.00 96.79 6 A 1 ATOM 43 C CB . ILE A 1 6 ? -4.507 -0.758 0.906 1.00 97.11 6 A 1 ATOM 44 C CG1 . ILE A 1 6 ? -5.365 -1.158 2.108 1.00 95.45 6 A 1 ATOM 45 C CG2 . ILE A 1 6 ? -4.744 -1.709 -0.267 1.00 94.90 6 A 1 ATOM 46 C CD1 . ILE A 1 6 ? -6.824 -0.818 1.944 1.00 92.88 6 A 1 ATOM 47 N N . LEU A 1 7 ? -2.837 0.873 3.084 1.00 97.66 7 A 1 ATOM 48 C CA . LEU A 1 7 ? -2.518 2.161 3.700 1.00 97.36 7 A 1 ATOM 49 C C . LEU A 1 7 ? -1.023 2.491 3.622 1.00 97.41 7 A 1 ATOM 50 O O . LEU A 1 7 ? -0.654 3.543 3.095 1.00 96.92 7 A 1 ATOM 51 C CB . LEU A 1 7 ? -3.000 2.179 5.152 1.00 96.96 7 A 1 ATOM 52 C CG . LEU A 1 7 ? -4.362 2.833 5.364 1.00 93.73 7 A 1 ATOM 53 C CD1 . LEU A 1 7 ? -4.969 2.383 6.683 1.00 91.79 7 A 1 ATOM 54 C CD2 . LEU A 1 7 ? -4.223 4.346 5.342 1.00 91.26 7 A 1 ATOM 55 N N . PRO A 1 8 ? -0.153 1.620 4.128 1.00 97.09 8 A 1 ATOM 56 C CA . PRO A 1 8 ? 1.294 1.874 4.080 1.00 96.73 8 A 1 ATOM 57 C C . PRO A 1 8 ? 1.883 1.675 2.693 1.00 97.05 8 A 1 ATOM 58 O O . PRO A 1 8 ? 2.856 2.341 2.331 1.00 96.37 8 A 1 ATOM 59 C CB . PRO A 1 8 ? 1.869 0.849 5.065 1.00 95.55 8 A 1 ATOM 60 C CG . PRO A 1 8 ? 0.876 -0.254 5.087 1.00 94.80 8 A 1 ATOM 61 C CD . PRO A 1 8 ? -0.472 0.373 4.809 1.00 96.32 8 A 1 ATOM 62 N N . SER A 1 9 ? 1.315 0.787 1.922 1.00 96.94 9 A 1 ATOM 63 C CA . SER A 1 9 ? 1.796 0.507 0.571 1.00 96.86 9 A 1 ATOM 64 C C . SER A 1 9 ? 1.565 1.701 -0.349 1.00 97.28 9 A 1 ATOM 65 O O . SER A 1 9 ? 2.434 2.068 -1.138 1.00 96.25 9 A 1 ATOM 66 C CB . SER A 1 9 ? 1.092 -0.728 0.010 1.00 95.71 9 A 1 ATOM 67 O OG . SER A 1 9 ? 1.780 -1.213 -1.112 1.00 91.21 9 A 1 ATOM 68 N N . ALA A 1 10 ? 0.400 2.305 -0.247 1.00 97.23 10 A 1 ATOM 69 C CA . ALA A 1 10 ? 0.053 3.460 -1.070 1.00 97.17 10 A 1 ATOM 70 C C . ALA A 1 10 ? 0.880 4.679 -0.675 1.00 97.58 10 A 1 ATOM 71 O O . ALA A 1 10 ? 1.250 5.490 -1.524 1.00 96.64 10 A 1 ATOM 72 C CB . ALA A 1 10 ? -1.437 3.764 -0.937 1.00 96.57 10 A 1 ATOM 73 N N . LEU A 1 11 ? 1.166 4.811 0.597 1.00 97.34 11 A 1 ATOM 74 C CA . LEU A 1 11 ? 1.952 5.927 1.109 1.00 97.14 11 A 1 ATOM 75 C C . LEU A 1 11 ? 3.407 5.813 0.677 1.00 97.51 11 A 1 ATOM 76 O O . LEU A 1 11 ? 4.049 6.817 0.381 1.00 97.08 11 A 1 ATOM 77 C CB . LEU A 1 11 ? 1.858 5.973 2.634 1.00 96.81 11 A 1 ATOM 78 C CG . LEU A 1 11 ? 2.344 7.276 3.260 1.00 92.58 11 A 1 ATOM 79 C CD1 . LEU A 1 11 ? 1.310 8.381 3.071 1.00 89.64 11 A 1 ATOM 80 C CD2 . LEU A 1 11 ? 2.634 7.085 4.741 1.00 90.28 11 A 1 ATOM 81 N N . MET A 1 12 ? 3.925 4.613 0.629 1.00 97.30 12 A 1 ATOM 82 C CA . MET A 1 12 ? 5.308 4.361 0.236 1.00 97.08 12 A 1 ATOM 83 C C . MET A 1 12 ? 5.542 4.691 -1.236 1.00 97.22 12 A 1 ATOM 84 O O . MET A 1 12 ? 6.572 5.248 -1.597 1.00 96.50 12 A 1 ATOM 85 C CB . MET A 1 12 ? 5.663 2.897 0.498 1.00 96.39 12 A 1 ATOM 86 C CG . MET A 1 12 ? 7.135 2.596 0.275 1.00 92.34 12 A 1 ATOM 87 S SD . MET A 1 12 ? 8.114 2.907 1.736 1.00 85.11 12 A 1 ATOM 88 C CE . MET A 1 12 ? 9.723 2.355 1.173 1.00 76.91 12 A 1 ATOM 89 N N . ILE A 1 13 ? 4.595 4.355 -2.068 1.00 97.27 13 A 1 ATOM 90 C CA . ILE A 1 13 ? 4.699 4.599 -3.502 1.00 97.15 13 A 1 ATOM 91 C C . ILE A 1 13 ? 4.590 6.087 -3.825 1.00 97.25 13 A 1 ATOM 92 O O . ILE A 1 13 ? 5.367 6.625 -4.612 1.00 96.60 13 A 1 ATOM 93 C CB . ILE A 1 13 ? 3.613 3.813 -4.261 1.00 96.89 13 A 1 ATOM 94 C CG1 . ILE A 1 13 ? 3.778 2.310 -4.038 1.00 95.07 13 A 1 ATOM 95 C CG2 . ILE A 1 13 ? 3.684 4.130 -5.759 1.00 94.22 13 A 1 ATOM 96 C CD1 . ILE A 1 13 ? 2.514 1.527 -4.277 1.00 90.45 13 A 1 ATOM 97 N N . GLN A 1 14 ? 3.625 6.743 -3.221 1.00 96.94 14 A 1 ATOM 98 C CA . GLN A 1 14 ? 3.406 8.169 -3.468 1.00 96.74 14 A 1 ATOM 99 C C . GLN A 1 14 ? 4.418 9.039 -2.728 1.00 96.85 14 A 1 ATOM 100 O O . GLN A 1 14 ? 4.801 10.102 -3.221 1.00 94.91 14 A 1 ATOM 101 C CB . GLN A 1 14 ? 1.983 8.553 -3.057 1.00 95.55 14 A 1 ATOM 102 C CG . GLN A 1 14 ? 0.930 8.037 -4.013 1.00 89.50 14 A 1 ATOM 103 C CD . GLN A 1 14 ? -0.452 8.571 -3.704 1.00 85.87 14 A 1 ATOM 104 O OE1 . GLN A 1 14 ? -1.076 8.193 -2.723 1.00 81.09 14 A 1 ATOM 105 N NE2 . GLN A 1 14 ? -0.952 9.468 -4.534 1.00 78.51 14 A 1 ATOM 106 N N . SER A 1 15 ? 4.845 8.605 -1.575 1.00 97.38 15 A 1 ATOM 107 C CA . SER A 1 15 ? 5.809 9.350 -0.771 1.00 97.10 15 A 1 ATOM 108 C C . SER A 1 15 ? 7.215 9.246 -1.353 1.00 97.12 15 A 1 ATOM 109 O O . SER A 1 15 ? 7.991 10.200 -1.299 1.00 95.57 15 A 1 ATOM 110 C CB . SER A 1 15 ? 5.799 8.839 0.669 1.00 96.11 15 A 1 ATOM 111 O OG . SER A 1 15 ? 6.424 9.758 1.529 1.00 87.74 15 A 1 ATOM 112 N N . ALA A 1 16 ? 7.533 8.110 -1.931 1.00 97.51 16 A 1 ATOM 113 C CA . ALA A 1 16 ? 8.852 7.858 -2.510 1.00 97.49 16 A 1 ATOM 114 C C . ALA A 1 16 ? 8.875 8.136 -4.015 1.00 97.50 16 A 1 ATOM 115 O O . ALA A 1 16 ? 9.614 7.500 -4.765 1.00 96.51 16 A 1 ATOM 116 C CB . ALA A 1 16 ? 9.269 6.418 -2.223 1.00 97.07 16 A 1 ATOM 117 N N . VAL A 1 17 ? 8.081 9.094 -4.443 1.00 96.70 17 A 1 ATOM 118 C CA . VAL A 1 17 ? 8.008 9.453 -5.863 1.00 96.12 17 A 1 ATOM 119 C C . VAL A 1 17 ? 9.311 10.093 -6.345 1.00 95.51 17 A 1 ATOM 120 O O . VAL A 1 17 ? 9.827 9.762 -7.416 1.00 93.66 17 A 1 ATOM 121 C CB . VAL A 1 17 ? 6.818 10.399 -6.118 1.00 94.66 17 A 1 ATOM 122 C CG1 . VAL A 1 17 ? 6.898 11.014 -7.512 1.00 88.82 17 A 1 ATOM 123 C CG2 . VAL A 1 17 ? 5.502 9.661 -5.961 1.00 89.86 17 A 1 ATOM 124 N N . GLY A 1 18 ? 9.833 11.020 -5.569 1.00 92.19 18 A 1 ATOM 125 C CA . GLY A 1 18 ? 11.067 11.710 -5.925 1.00 88.67 18 A 1 ATOM 126 C C . GLY A 1 18 ? 12.284 11.108 -5.233 1.00 85.83 18 A 1 ATOM 127 O O . GLY A 1 18 ? 12.414 11.275 -4.026 1.00 80.68 18 A 1 ATOM 128 O OXT . GLY A 1 18 ? 13.113 10.503 -5.923 1.00 82.68 18 A 1 #