# 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_spkb18794 # _entry.id spkb18794 # 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 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" "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 ILE 2 1 n TRP 3 1 n GLY 4 1 n VAL 5 1 n LEU 6 1 n MET 7 1 n MET 8 1 n GLY 9 1 n ILE 10 1 n LEU 11 1 n LEU 12 1 n PRO 13 1 n GLN 14 1 n CYS 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 @ 2025-07-08 16:45:03)" _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 84.29 _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 75.54 1 1 A ILE 2 2 82.01 1 2 A TRP 3 2 82.75 1 3 A GLY 4 2 90.78 1 4 A VAL 5 2 87.04 1 5 A LEU 6 2 87.27 1 6 A MET 7 2 83.05 1 7 A MET 8 2 82.97 1 8 A GLY 9 2 88.79 1 9 A ILE 10 2 87.84 1 10 A LEU 11 2 89.09 1 11 A LEU 12 2 88.07 1 12 A PRO 13 2 90.00 1 13 A GLN 14 2 81.48 1 14 A CYS 15 2 83.89 1 15 A SER 16 2 80.63 1 16 A ALA 17 2 76.85 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 ILE . 2 A 2 A 3 1 n TRP . 3 A 3 A 4 1 n GLY . 4 A 4 A 5 1 n VAL . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n MET . 7 A 7 A 8 1 n MET . 8 A 8 A 9 1 n GLY . 9 A 9 A 10 1 n ILE . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n PRO . 13 A 13 A 14 1 n GLN . 14 A 14 A 15 1 n CYS . 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 ? 6.508 11.926 -0.803 1.00 80.40 1 A 1 ATOM 2 C CA . MET A 1 1 ? 6.418 10.626 -1.497 1.00 83.11 1 A 1 ATOM 3 C C . MET A 1 1 ? 5.478 9.684 -0.746 1.00 84.27 1 A 1 ATOM 4 O O . MET A 1 1 ? 5.926 8.808 -0.012 1.00 80.76 1 A 1 ATOM 5 C CB . MET A 1 1 ? 7.806 9.986 -1.599 1.00 76.49 1 A 1 ATOM 6 C CG . MET A 1 1 ? 8.802 10.884 -2.304 1.00 71.09 1 A 1 ATOM 7 S SD . MET A 1 1 ? 10.448 10.158 -2.331 1.00 67.84 1 A 1 ATOM 8 C CE . MET A 1 1 ? 11.385 11.523 -2.991 1.00 60.33 1 A 1 ATOM 9 N N . ILE A 1 2 ? 4.187 9.877 -0.924 1.00 83.57 2 A 1 ATOM 10 C CA . ILE A 1 2 ? 3.178 9.052 -0.254 1.00 86.63 2 A 1 ATOM 11 C C . ILE A 1 2 ? 2.824 7.814 -1.082 1.00 88.82 2 A 1 ATOM 12 O O . ILE A 1 2 ? 1.946 7.036 -0.706 1.00 87.63 2 A 1 ATOM 13 C CB . ILE A 1 2 ? 1.909 9.877 0.022 1.00 83.55 2 A 1 ATOM 14 C CG1 . ILE A 1 2 ? 1.317 10.429 -1.276 1.00 78.67 2 A 1 ATOM 15 C CG2 . ILE A 1 2 ? 2.213 10.986 1.014 1.00 77.01 2 A 1 ATOM 16 C CD1 . ILE A 1 2 ? 0.120 9.665 -1.759 1.00 70.17 2 A 1 ATOM 17 N N . TRP A 1 3 ? 3.507 7.653 -2.212 1.00 87.39 3 A 1 ATOM 18 C CA . TRP A 1 3 ? 3.258 6.507 -3.083 1.00 87.72 3 A 1 ATOM 19 C C . TRP A 1 3 ? 3.571 5.203 -2.359 1.00 89.46 3 A 1 ATOM 20 O O . TRP A 1 3 ? 2.934 4.178 -2.599 1.00 87.85 3 A 1 ATOM 21 C CB . TRP A 1 3 ? 4.095 6.626 -4.355 1.00 86.29 3 A 1 ATOM 22 C CG . TRP A 1 3 ? 3.688 5.640 -5.403 1.00 83.71 3 A 1 ATOM 23 C CD1 . TRP A 1 3 ? 4.505 4.779 -6.067 1.00 80.80 3 A 1 ATOM 24 C CD2 . TRP A 1 3 ? 2.353 5.403 -5.917 1.00 83.89 3 A 1 ATOM 25 N NE1 . TRP A 1 3 ? 3.765 4.029 -6.959 1.00 79.40 3 A 1 ATOM 26 C CE2 . TRP A 1 3 ? 2.447 4.385 -6.884 1.00 82.65 3 A 1 ATOM 27 C CE3 . TRP A 1 3 ? 1.105 5.956 -5.644 1.00 79.99 3 A 1 ATOM 28 C CZ2 . TRP A 1 3 ? 1.321 3.919 -7.573 1.00 78.80 3 A 1 ATOM 29 C CZ3 . TRP A 1 3 ? -0.011 5.491 -6.334 1.00 75.08 3 A 1 ATOM 30 C CH2 . TRP A 1 3 ? 0.105 4.476 -7.288 1.00 75.43 3 A 1 ATOM 31 N N . GLY A 1 4 ? 4.551 5.253 -1.458 1.00 90.45 4 A 1 ATOM 32 C CA . GLY A 1 4 ? 4.917 4.079 -0.667 1.00 90.40 4 A 1 ATOM 33 C C . GLY A 1 4 ? 3.769 3.622 0.211 1.00 91.72 4 A 1 ATOM 34 O O . GLY A 1 4 ? 3.584 2.427 0.440 1.00 90.54 4 A 1 ATOM 35 N N . VAL A 1 5 ? 2.987 4.582 0.714 1.00 88.63 5 A 1 ATOM 36 C CA . VAL A 1 5 ? 1.831 4.282 1.561 1.00 88.73 5 A 1 ATOM 37 C C . VAL A 1 5 ? 0.739 3.616 0.731 1.00 89.45 5 A 1 ATOM 38 O O . VAL A 1 5 ? -0.002 2.764 1.229 1.00 87.98 5 A 1 ATOM 39 C CB . VAL A 1 5 ? 1.278 5.556 2.228 1.00 87.38 5 A 1 ATOM 40 C CG1 . VAL A 1 5 ? 0.178 5.217 3.221 1.00 83.06 5 A 1 ATOM 41 C CG2 . VAL A 1 5 ? 2.392 6.327 2.922 1.00 84.03 5 A 1 ATOM 42 N N . LEU A 1 6 ? 0.654 4.018 -0.524 1.00 90.21 6 A 1 ATOM 43 C CA . LEU A 1 6 ? -0.339 3.454 -1.435 1.00 90.44 6 A 1 ATOM 44 C C . LEU A 1 6 ? -0.062 1.967 -1.650 1.00 91.81 6 A 1 ATOM 45 O O . LEU A 1 6 ? -0.968 1.139 -1.601 1.00 91.26 6 A 1 ATOM 46 C CB . LEU A 1 6 ? -0.311 4.209 -2.773 1.00 89.99 6 A 1 ATOM 47 C CG . LEU A 1 6 ? -1.685 4.445 -3.393 1.00 83.93 6 A 1 ATOM 48 C CD1 . LEU A 1 6 ? -2.387 3.139 -3.705 1.00 80.74 6 A 1 ATOM 49 C CD2 . LEU A 1 6 ? -2.526 5.314 -2.474 1.00 79.80 6 A 1 ATOM 50 N N . MET A 1 7 ? 1.200 1.639 -1.884 1.00 86.92 7 A 1 ATOM 51 C CA . MET A 1 7 ? 1.611 0.251 -2.081 1.00 87.02 7 A 1 ATOM 52 C C . MET A 1 7 ? 1.447 -0.557 -0.795 1.00 88.90 7 A 1 ATOM 53 O O . MET A 1 7 ? 0.948 -1.680 -0.814 1.00 88.77 7 A 1 ATOM 54 C CB . MET A 1 7 ? 3.070 0.206 -2.534 1.00 85.87 7 A 1 ATOM 55 C CG . MET A 1 7 ? 3.201 0.345 -4.035 1.00 82.09 7 A 1 ATOM 56 S SD . MET A 1 7 ? 2.904 -1.210 -4.885 1.00 76.66 7 A 1 ATOM 57 C CE . MET A 1 7 ? 1.382 -0.847 -5.721 1.00 68.17 7 A 1 ATOM 58 N N . MET A 1 8 ? 1.865 0.025 0.327 1.00 86.38 8 A 1 ATOM 59 C CA . MET A 1 8 ? 1.748 -0.641 1.626 1.00 86.58 8 A 1 ATOM 60 C C . MET A 1 8 ? 0.285 -0.851 2.004 1.00 88.84 8 A 1 ATOM 61 O O . MET A 1 8 ? -0.075 -1.888 2.559 1.00 87.59 8 A 1 ATOM 62 C CB . MET A 1 8 ? 2.442 0.193 2.701 1.00 85.86 8 A 1 ATOM 63 C CG . MET A 1 8 ? 3.956 0.024 2.667 1.00 81.99 8 A 1 ATOM 64 S SD . MET A 1 8 ? 4.533 -1.108 3.919 1.00 77.37 8 A 1 ATOM 65 C CE . MET A 1 8 ? 6.303 -0.964 3.691 1.00 69.11 8 A 1 ATOM 66 N N . GLY A 1 9 ? -0.548 0.141 1.711 1.00 87.46 9 A 1 ATOM 67 C CA . GLY A 1 9 ? -1.975 0.065 2.016 1.00 88.17 9 A 1 ATOM 68 C C . GLY A 1 9 ? -2.674 -1.024 1.229 1.00 90.33 9 A 1 ATOM 69 O O . GLY A 1 9 ? -3.748 -1.479 1.612 1.00 89.19 9 A 1 ATOM 70 N N . ILE A 1 10 ? -2.074 -1.435 0.135 1.00 89.98 10 A 1 ATOM 71 C CA . ILE A 1 10 ? -2.640 -2.488 -0.706 1.00 89.57 10 A 1 ATOM 72 C C . ILE A 1 10 ? -2.001 -3.839 -0.406 1.00 90.82 10 A 1 ATOM 73 O O . ILE A 1 10 ? -2.658 -4.877 -0.485 1.00 90.17 10 A 1 ATOM 74 C CB . ILE A 1 10 ? -2.465 -2.144 -2.196 1.00 89.50 10 A 1 ATOM 75 C CG1 . ILE A 1 10 ? -3.182 -0.835 -2.529 1.00 86.54 10 A 1 ATOM 76 C CG2 . ILE A 1 10 ? -3.017 -3.272 -3.070 1.00 85.62 10 A 1 ATOM 77 C CD1 . ILE A 1 10 ? -2.856 -0.310 -3.899 1.00 80.54 10 A 1 ATOM 78 N N . LEU A 1 11 ? -0.715 -3.822 -0.062 1.00 90.94 11 A 1 ATOM 79 C CA . LEU A 1 11 ? 0.013 -5.053 0.235 1.00 90.79 11 A 1 ATOM 80 C C . LEU A 1 11 ? -0.602 -5.808 1.406 1.00 92.17 11 A 1 ATOM 81 O O . LEU A 1 11 ? -0.767 -7.027 1.341 1.00 91.54 11 A 1 ATOM 82 C CB . LEU A 1 11 ? 1.478 -4.725 0.546 1.00 90.80 11 A 1 ATOM 83 C CG . LEU A 1 11 ? 2.356 -4.578 -0.696 1.00 88.00 11 A 1 ATOM 84 C CD1 . LEU A 1 11 ? 3.635 -3.823 -0.350 1.00 84.68 11 A 1 ATOM 85 C CD2 . LEU A 1 11 ? 2.689 -5.943 -1.270 1.00 83.81 11 A 1 ATOM 86 N N . LEU A 1 12 ? -0.944 -5.084 2.481 1.00 91.58 12 A 1 ATOM 87 C CA . LEU A 1 12 ? -1.547 -5.700 3.660 1.00 90.50 12 A 1 ATOM 88 C C . LEU A 1 12 ? -2.884 -6.371 3.333 1.00 91.26 12 A 1 ATOM 89 O O . LEU A 1 12 ? -3.039 -7.578 3.550 1.00 90.63 12 A 1 ATOM 90 C CB . LEU A 1 12 ? -1.728 -4.662 4.774 1.00 89.79 12 A 1 ATOM 91 C CG . LEU A 1 12 ? -1.168 -5.108 6.122 1.00 86.31 12 A 1 ATOM 92 C CD1 . LEU A 1 12 ? 0.331 -4.857 6.179 1.00 82.85 12 A 1 ATOM 93 C CD2 . LEU A 1 12 ? -1.875 -4.368 7.245 1.00 81.64 12 A 1 ATOM 94 N N . PRO A 1 13 ? -3.861 -5.602 2.822 1.00 91.63 13 A 1 ATOM 95 C CA . PRO A 1 13 ? -5.174 -6.168 2.488 1.00 91.01 13 A 1 ATOM 96 C C . PRO A 1 13 ? -5.115 -7.152 1.331 1.00 91.30 13 A 1 ATOM 97 O O . PRO A 1 13 ? -5.910 -8.091 1.280 1.00 88.45 13 A 1 ATOM 98 C CB . PRO A 1 13 ? -6.016 -4.945 2.121 1.00 89.01 13 A 1 ATOM 99 C CG . PRO A 1 13 ? -5.031 -3.894 1.766 1.00 87.83 13 A 1 ATOM 100 C CD . PRO A 1 13 ? -3.804 -4.171 2.594 1.00 90.79 13 A 1 ATOM 101 N N . GLN A 1 14 ? -4.174 -6.957 0.416 1.00 87.84 14 A 1 ATOM 102 C CA . GLN A 1 14 ? -4.019 -7.859 -0.724 1.00 87.39 14 A 1 ATOM 103 C C . GLN A 1 14 ? -3.643 -9.255 -0.253 1.00 87.12 14 A 1 ATOM 104 O O . GLN A 1 14 ? -4.092 -10.250 -0.821 1.00 84.25 14 A 1 ATOM 105 C CB . GLN A 1 14 ? -2.940 -7.332 -1.674 1.00 85.70 14 A 1 ATOM 106 C CG . GLN A 1 14 ? -3.471 -6.270 -2.614 1.00 80.12 14 A 1 ATOM 107 C CD . GLN A 1 14 ? -4.333 -6.879 -3.708 1.00 77.69 14 A 1 ATOM 108 O OE1 . GLN A 1 14 ? -3.953 -7.862 -4.328 1.00 73.12 14 A 1 ATOM 109 N NE2 . GLN A 1 14 ? -5.488 -6.297 -3.952 1.00 70.13 14 A 1 ATOM 110 N N . CYS A 1 15 ? -2.832 -9.341 0.793 1.00 86.38 15 A 1 ATOM 111 C CA . CYS A 1 15 ? -2.413 -10.624 1.351 1.00 85.77 15 A 1 ATOM 112 C C . CYS A 1 15 ? -3.594 -11.373 1.965 1.00 86.76 15 A 1 ATOM 113 O O . CYS A 1 15 ? -3.676 -12.596 1.866 1.00 84.40 15 A 1 ATOM 114 C CB . CYS A 1 15 ? -1.330 -10.411 2.411 1.00 82.96 15 A 1 ATOM 115 S SG . CYS A 1 15 ? 0.285 -10.057 1.692 1.00 77.08 15 A 1 ATOM 116 N N . SER A 1 16 ? -4.483 -10.630 2.623 1.00 83.90 16 A 1 ATOM 117 C CA . SER A 1 16 ? -5.659 -11.219 3.258 1.00 83.34 16 A 1 ATOM 118 C C . SER A 1 16 ? -6.723 -11.590 2.226 1.00 83.44 16 A 1 ATOM 119 O O . SER A 1 16 ? -7.100 -12.754 2.097 1.00 79.88 16 A 1 ATOM 120 C CB . SER A 1 16 ? -6.240 -10.253 4.287 1.00 81.02 16 A 1 ATOM 121 O OG . SER A 1 16 ? -5.304 -9.991 5.308 1.00 72.21 16 A 1 ATOM 122 N N . ALA A 1 17 ? -7.190 -10.582 1.515 1.00 82.24 17 A 1 ATOM 123 C CA . ALA A 1 17 ? -8.215 -10.782 0.494 1.00 81.66 17 A 1 ATOM 124 C C . ALA A 1 17 ? -8.404 -9.519 -0.344 1.00 79.64 17 A 1 ATOM 125 O O . ALA A 1 17 ? -7.701 -8.522 -0.114 1.00 74.11 17 A 1 ATOM 126 C CB . ALA A 1 17 ? -9.534 -11.170 1.156 1.00 74.79 17 A 1 ATOM 127 O OXT . ALA A 1 17 ? -9.277 -9.502 -1.237 1.00 68.67 17 A 1 #