# 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_spkb20304 # _entry.id spkb20304 # 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 "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" "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" "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" # _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 TRP 2 1 n GLY 3 1 n PHE 4 1 n TRP 5 1 n LEU 6 1 n LEU 7 1 n LEU 8 1 n PHE 9 1 n TRP 10 1 n GLY 11 1 n PHE 12 1 n SER 13 1 n GLY 14 1 n THR 15 # _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 13:23:32)" _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 90.48 _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 86.56 1 1 A TRP 2 2 88.18 1 2 A GLY 3 2 95.86 1 3 A PHE 4 2 91.64 1 4 A TRP 5 2 92.30 1 5 A LEU 6 2 93.23 1 6 A LEU 7 2 93.22 1 7 A LEU 8 2 94.13 1 8 A PHE 9 2 91.74 1 9 A TRP 10 2 90.74 1 10 A GLY 11 2 94.77 1 11 A PHE 12 2 88.28 1 12 A SER 13 2 89.10 1 13 A GLY 14 2 88.54 1 14 A THR 15 2 82.47 1 15 # _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 TRP . 2 A 2 A 3 1 n GLY . 3 A 3 A 4 1 n PHE . 4 A 4 A 5 1 n TRP . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n PHE . 9 A 9 A 10 1 n TRP . 10 A 10 A 11 1 n GLY . 11 A 11 A 12 1 n PHE . 12 A 12 A 13 1 n SER . 13 A 13 A 14 1 n GLY . 14 A 14 A 15 1 n THR . 15 A 15 # _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 ? -9.069 -3.652 5.474 1.00 90.67 1 A 1 ATOM 2 C CA . MET A 1 1 ? -8.099 -2.644 5.945 1.00 93.03 1 A 1 ATOM 3 C C . MET A 1 1 ? -7.318 -2.046 4.768 1.00 94.00 1 A 1 ATOM 4 O O . MET A 1 1 ? -6.124 -2.283 4.608 1.00 92.81 1 A 1 ATOM 5 C CB . MET A 1 1 ? -7.123 -3.299 6.923 1.00 87.85 1 A 1 ATOM 6 C CG . MET A 1 1 ? -7.786 -3.672 8.235 1.00 81.67 1 A 1 ATOM 7 S SD . MET A 1 1 ? -6.801 -4.835 9.179 1.00 80.40 1 A 1 ATOM 8 C CE . MET A 1 1 ? -7.782 -4.942 10.667 1.00 72.06 1 A 1 ATOM 9 N N . TRP A 1 2 ? -8.003 -1.272 3.957 1.00 91.60 2 A 1 ATOM 10 C CA . TRP A 1 2 ? -7.395 -0.665 2.769 1.00 93.81 2 A 1 ATOM 11 C C . TRP A 1 2 ? -6.563 0.572 3.128 1.00 95.34 2 A 1 ATOM 12 O O . TRP A 1 2 ? -5.483 0.781 2.583 1.00 94.27 2 A 1 ATOM 13 C CB . TRP A 1 2 ? -8.500 -0.298 1.774 1.00 92.24 2 A 1 ATOM 14 C CG . TRP A 1 2 ? -9.103 -1.477 1.072 1.00 89.60 2 A 1 ATOM 15 C CD1 . TRP A 1 2 ? -9.951 -2.392 1.596 1.00 86.75 2 A 1 ATOM 16 C CD2 . TRP A 1 2 ? -8.903 -1.864 -0.308 1.00 88.82 2 A 1 ATOM 17 N NE1 . TRP A 1 2 ? -10.294 -3.331 0.643 1.00 84.42 2 A 1 ATOM 18 C CE2 . TRP A 1 2 ? -9.662 -3.026 -0.539 1.00 87.25 2 A 1 ATOM 19 C CE3 . TRP A 1 2 ? -8.157 -1.324 -1.357 1.00 84.78 2 A 1 ATOM 20 C CZ2 . TRP A 1 2 ? -9.690 -3.658 -1.782 1.00 84.90 2 A 1 ATOM 21 C CZ3 . TRP A 1 2 ? -8.189 -1.952 -2.592 1.00 80.54 2 A 1 ATOM 22 C CH2 . TRP A 1 2 ? -8.945 -3.111 -2.798 1.00 80.25 2 A 1 ATOM 23 N N . GLY A 1 3 ? -7.050 1.386 4.060 1.00 95.26 3 A 1 ATOM 24 C CA . GLY A 1 3 ? -6.356 2.611 4.473 1.00 95.79 3 A 1 ATOM 25 C C . GLY A 1 3 ? -4.914 2.368 4.901 1.00 96.62 3 A 1 ATOM 26 O O . GLY A 1 3 ? -4.010 3.121 4.542 1.00 95.77 3 A 1 ATOM 27 N N . PHE A 1 4 ? -4.694 1.312 5.662 1.00 94.61 4 A 1 ATOM 28 C CA . PHE A 1 4 ? -3.347 0.967 6.133 1.00 94.93 4 A 1 ATOM 29 C C . PHE A 1 4 ? -2.405 0.674 4.964 1.00 96.13 4 A 1 ATOM 30 O O . PHE A 1 4 ? -1.254 1.101 4.962 1.00 95.51 4 A 1 ATOM 31 C CB . PHE A 1 4 ? -3.428 -0.254 7.054 1.00 93.95 4 A 1 ATOM 32 C CG . PHE A 1 4 ? -2.071 -0.725 7.499 1.00 92.06 4 A 1 ATOM 33 C CD1 . PHE A 1 4 ? -1.275 0.085 8.293 1.00 88.79 4 A 1 ATOM 34 C CD2 . PHE A 1 4 ? -1.598 -1.968 7.116 1.00 88.39 4 A 1 ATOM 35 C CE1 . PHE A 1 4 ? -0.019 -0.339 8.703 1.00 88.26 4 A 1 ATOM 36 C CE2 . PHE A 1 4 ? -0.341 -2.400 7.521 1.00 87.19 4 A 1 ATOM 37 C CZ . PHE A 1 4 ? 0.448 -1.585 8.317 1.00 88.20 4 A 1 ATOM 38 N N . TRP A 1 5 ? -2.891 -0.065 3.968 1.00 95.33 5 A 1 ATOM 39 C CA . TRP A 1 5 ? -2.085 -0.411 2.795 1.00 95.70 5 A 1 ATOM 40 C C . TRP A 1 5 ? -1.658 0.844 2.035 1.00 96.48 5 A 1 ATOM 41 O O . TRP A 1 5 ? -0.506 0.968 1.626 1.00 95.99 5 A 1 ATOM 42 C CB . TRP A 1 5 ? -2.886 -1.348 1.876 1.00 95.38 5 A 1 ATOM 43 C CG . TRP A 1 5 ? -2.499 -2.787 2.039 1.00 94.08 5 A 1 ATOM 44 C CD1 . TRP A 1 5 ? -3.293 -3.800 2.460 1.00 90.36 5 A 1 ATOM 45 C CD2 . TRP A 1 5 ? -1.213 -3.376 1.776 1.00 92.10 5 A 1 ATOM 46 N NE1 . TRP A 1 5 ? -2.585 -4.977 2.474 1.00 89.51 5 A 1 ATOM 47 C CE2 . TRP A 1 5 ? -1.304 -4.753 2.060 1.00 91.72 5 A 1 ATOM 48 C CE3 . TRP A 1 5 ? 0.013 -2.870 1.325 1.00 90.65 5 A 1 ATOM 49 C CZ2 . TRP A 1 5 ? -0.212 -5.616 1.905 1.00 91.08 5 A 1 ATOM 50 C CZ3 . TRP A 1 5 ? 1.094 -3.728 1.171 1.00 86.78 5 A 1 ATOM 51 C CH2 . TRP A 1 5 ? 0.978 -5.085 1.461 1.00 87.05 5 A 1 ATOM 52 N N . LEU A 1 6 ? -2.571 1.773 1.873 1.00 96.19 6 A 1 ATOM 53 C CA . LEU A 1 6 ? -2.295 3.019 1.159 1.00 96.19 6 A 1 ATOM 54 C C . LEU A 1 6 ? -1.244 3.850 1.903 1.00 96.96 6 A 1 ATOM 55 O O . LEU A 1 6 ? -0.339 4.417 1.293 1.00 96.75 6 A 1 ATOM 56 C CB . LEU A 1 6 ? -3.595 3.822 0.999 1.00 95.54 6 A 1 ATOM 57 C CG . LEU A 1 6 ? -4.437 3.447 -0.226 1.00 90.13 6 A 1 ATOM 58 C CD1 . LEU A 1 6 ? -3.632 3.652 -1.499 1.00 87.28 6 A 1 ATOM 59 C CD2 . LEU A 1 6 ? -4.920 2.010 -0.133 1.00 86.84 6 A 1 ATOM 60 N N . LEU A 1 7 ? -1.357 3.919 3.221 1.00 95.83 7 A 1 ATOM 61 C CA . LEU A 1 7 ? -0.412 4.680 4.047 1.00 95.74 7 A 1 ATOM 62 C C . LEU A 1 7 ? 0.999 4.100 3.947 1.00 96.36 7 A 1 ATOM 63 O O . LEU A 1 7 ? 1.973 4.837 3.776 1.00 96.01 7 A 1 ATOM 64 C CB . LEU A 1 7 ? -0.885 4.655 5.501 1.00 95.25 7 A 1 ATOM 65 C CG . LEU A 1 7 ? -0.142 5.636 6.401 1.00 90.98 7 A 1 ATOM 66 C CD1 . LEU A 1 7 ? -0.708 7.048 6.238 1.00 87.91 7 A 1 ATOM 67 C CD2 . LEU A 1 7 ? -0.246 5.199 7.851 1.00 87.68 7 A 1 ATOM 68 N N . LEU A 1 8 ? 1.108 2.786 4.042 1.00 96.31 8 A 1 ATOM 69 C CA . LEU A 1 8 ? 2.404 2.100 3.961 1.00 96.19 8 A 1 ATOM 70 C C . LEU A 1 8 ? 3.017 2.238 2.568 1.00 96.55 8 A 1 ATOM 71 O O . LEU A 1 8 ? 4.194 2.570 2.428 1.00 96.24 8 A 1 ATOM 72 C CB . LEU A 1 8 ? 2.212 0.618 4.302 1.00 95.85 8 A 1 ATOM 73 C CG . LEU A 1 8 ? 3.516 -0.145 4.503 1.00 92.91 8 A 1 ATOM 74 C CD1 . LEU A 1 8 ? 4.092 0.143 5.889 1.00 89.44 8 A 1 ATOM 75 C CD2 . LEU A 1 8 ? 3.280 -1.635 4.333 1.00 89.57 8 A 1 ATOM 76 N N . PHE A 1 9 ? 2.219 1.985 1.549 1.00 95.49 9 A 1 ATOM 77 C CA . PHE A 1 9 ? 2.671 2.066 0.155 1.00 94.69 9 A 1 ATOM 78 C C . PHE A 1 9 ? 3.106 3.488 -0.198 1.00 95.31 9 A 1 ATOM 79 O O . PHE A 1 9 ? 4.108 3.689 -0.877 1.00 94.58 9 A 1 ATOM 80 C CB . PHE A 1 9 ? 1.535 1.619 -0.766 1.00 94.04 9 A 1 ATOM 81 C CG . PHE A 1 9 ? 2.040 0.966 -2.024 1.00 92.35 9 A 1 ATOM 82 C CD1 . PHE A 1 9 ? 2.498 -0.337 -2.003 1.00 89.01 9 A 1 ATOM 83 C CD2 . PHE A 1 9 ? 2.045 1.663 -3.220 1.00 88.76 9 A 1 ATOM 84 C CE1 . PHE A 1 9 ? 2.962 -0.944 -3.158 1.00 88.43 9 A 1 ATOM 85 C CE2 . PHE A 1 9 ? 2.512 1.065 -4.381 1.00 88.09 9 A 1 ATOM 86 C CZ . PHE A 1 9 ? 2.970 -0.242 -4.353 1.00 88.43 9 A 1 ATOM 87 N N . TRP A 1 10 ? 2.355 4.479 0.275 1.00 95.51 10 A 1 ATOM 88 C CA . TRP A 1 10 ? 2.655 5.887 -0.013 1.00 94.94 10 A 1 ATOM 89 C C . TRP A 1 10 ? 3.988 6.298 0.613 1.00 95.37 10 A 1 ATOM 90 O O . TRP A 1 10 ? 4.795 6.972 -0.021 1.00 94.12 10 A 1 ATOM 91 C CB . TRP A 1 10 ? 1.521 6.762 0.528 1.00 94.44 10 A 1 ATOM 92 C CG . TRP A 1 10 ? 1.448 8.085 -0.154 1.00 92.74 10 A 1 ATOM 93 C CD1 . TRP A 1 10 ? 2.202 9.181 0.127 1.00 88.57 10 A 1 ATOM 94 C CD2 . TRP A 1 10 ? 0.588 8.459 -1.242 1.00 90.94 10 A 1 ATOM 95 N NE1 . TRP A 1 10 ? 1.867 10.211 -0.720 1.00 88.10 10 A 1 ATOM 96 C CE2 . TRP A 1 10 ? 0.873 9.802 -1.574 1.00 90.18 10 A 1 ATOM 97 C CE3 . TRP A 1 10 ? -0.400 7.793 -1.967 1.00 89.05 10 A 1 ATOM 98 C CZ2 . TRP A 1 10 ? 0.204 10.472 -2.595 1.00 89.08 10 A 1 ATOM 99 C CZ3 . TRP A 1 10 ? -1.069 8.457 -2.981 1.00 83.47 10 A 1 ATOM 100 C CH2 . TRP A 1 10 ? -0.768 9.790 -3.292 1.00 83.90 10 A 1 ATOM 101 N N . GLY A 1 11 ? 4.237 5.875 1.856 1.00 95.00 11 A 1 ATOM 102 C CA . GLY A 1 11 ? 5.479 6.205 2.547 1.00 94.51 11 A 1 ATOM 103 C C . GLY A 1 11 ? 6.704 5.625 1.862 1.00 95.36 11 A 1 ATOM 104 O O . GLY A 1 11 ? 7.700 6.319 1.653 1.00 94.19 11 A 1 ATOM 105 N N . PHE A 1 12 ? 6.636 4.352 1.501 1.00 93.91 12 A 1 ATOM 106 C CA . PHE A 1 12 ? 7.754 3.675 0.838 1.00 92.76 12 A 1 ATOM 107 C C . PHE A 1 12 ? 7.989 4.224 -0.566 1.00 93.81 12 A 1 ATOM 108 O O . PHE A 1 12 ? 9.131 4.432 -0.974 1.00 92.29 12 A 1 ATOM 109 C CB . PHE A 1 12 ? 7.469 2.171 0.767 1.00 90.96 12 A 1 ATOM 110 C CG . PHE A 1 12 ? 8.698 1.367 0.445 1.00 88.75 12 A 1 ATOM 111 C CD1 . PHE A 1 12 ? 9.091 1.172 -0.865 1.00 85.13 12 A 1 ATOM 112 C CD2 . PHE A 1 12 ? 9.460 0.813 1.461 1.00 84.36 12 A 1 ATOM 113 C CE1 . PHE A 1 12 ? 10.228 0.439 -1.160 1.00 83.53 12 A 1 ATOM 114 C CE2 . PHE A 1 12 ? 10.599 0.078 1.171 1.00 82.44 12 A 1 ATOM 115 C CZ . PHE A 1 12 ? 10.982 -0.111 -0.143 1.00 83.14 12 A 1 ATOM 116 N N . SER A 1 13 ? 6.924 4.455 -1.287 1.00 93.33 13 A 1 ATOM 117 C CA . SER A 1 13 ? 7.016 4.963 -2.659 1.00 92.33 13 A 1 ATOM 118 C C . SER A 1 13 ? 7.545 6.397 -2.701 1.00 91.68 13 A 1 ATOM 119 O O . SER A 1 13 ? 8.126 6.825 -3.695 1.00 86.33 13 A 1 ATOM 120 C CB . SER A 1 13 ? 5.646 4.895 -3.334 1.00 89.30 13 A 1 ATOM 121 O OG . SER A 1 13 ? 5.793 4.899 -4.732 1.00 81.61 13 A 1 ATOM 122 N N . GLY A 1 14 ? 7.348 7.149 -1.633 1.00 90.31 14 A 1 ATOM 123 C CA . GLY A 1 14 ? 7.798 8.540 -1.564 1.00 88.71 14 A 1 ATOM 124 C C . GLY A 1 14 ? 9.086 8.708 -0.774 1.00 89.45 14 A 1 ATOM 125 O O . GLY A 1 14 ? 9.281 9.728 -0.116 1.00 85.68 14 A 1 ATOM 126 N N . THR A 1 15 ? 9.964 7.717 -0.841 1.00 91.87 15 A 1 ATOM 127 C CA . THR A 1 15 ? 11.247 7.762 -0.125 1.00 89.54 15 A 1 ATOM 128 C C . THR A 1 15 ? 12.245 8.650 -0.869 1.00 85.98 15 A 1 ATOM 129 O O . THR A 1 15 ? 12.681 9.669 -0.297 1.00 77.89 15 A 1 ATOM 130 C CB . THR A 1 15 ? 11.829 6.349 0.039 1.00 83.43 15 A 1 ATOM 131 O OG1 . THR A 1 15 ? 11.019 5.620 0.951 1.00 75.85 15 A 1 ATOM 132 C CG2 . THR A 1 15 ? 13.237 6.408 0.585 1.00 78.22 15 A 1 ATOM 133 O OXT . THR A 1 15 ? 12.610 8.313 -2.002 1.00 76.98 15 A 1 #