# 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_spkb23997 # _entry.id spkb23997 # 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" "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" "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" "C9 H11 N O3" 181.189 TYR y TYROSINE c1cc(ccc1C[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 TYR 3 1 n LYS 4 1 n LYS 5 1 n THR 6 1 n LEU 7 1 n VAL 8 1 n ALA 9 1 n SER 10 1 n ALA 11 1 n LEU 12 1 n ALA 13 1 n ALA 14 1 n THR 15 1 n THR 16 1 n LEU 17 1 n ALA 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 @ 2025-07-10 12:38:26)" _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 93.92 _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 85.47 1 1 A GLN 2 2 89.10 1 2 A TYR 3 2 92.34 1 3 A LYS 4 2 92.49 1 4 A LYS 5 2 92.34 1 5 A THR 6 2 96.01 1 6 A LEU 7 2 95.09 1 7 A VAL 8 2 97.04 1 8 A ALA 9 2 97.93 1 9 A SER 10 2 96.47 1 10 A ALA 11 2 98.08 1 11 A LEU 12 2 95.81 1 12 A ALA 13 2 97.79 1 13 A ALA 14 2 97.96 1 14 A THR 15 2 96.05 1 15 A THR 16 2 94.48 1 16 A LEU 17 2 93.29 1 17 A ALA 18 2 91.65 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 MET . 1 A 1 A 2 1 n GLN . 2 A 2 A 3 1 n TYR . 3 A 3 A 4 1 n LYS . 4 A 4 A 5 1 n LYS . 5 A 5 A 6 1 n THR . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n SER . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n THR . 15 A 15 A 16 1 n THR . 16 A 16 A 17 1 n LEU . 17 A 17 A 18 1 n ALA . 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 . MET A 1 1 ? -15.687 3.187 1.951 1.00 91.51 1 A 1 ATOM 2 C CA . MET A 1 1 ? -14.708 2.842 3.006 1.00 91.95 1 A 1 ATOM 3 C C . MET A 1 1 ? -13.330 3.402 2.664 1.00 93.12 1 A 1 ATOM 4 O O . MET A 1 1 ? -13.119 3.926 1.578 1.00 90.73 1 A 1 ATOM 5 C CB . MET A 1 1 ? -14.621 1.321 3.148 1.00 87.52 1 A 1 ATOM 6 C CG . MET A 1 1 ? -15.841 0.764 3.868 1.00 82.29 1 A 1 ATOM 7 S SD . MET A 1 1 ? -15.742 -1.011 4.107 1.00 78.08 1 A 1 ATOM 8 C CE . MET A 1 1 ? -17.103 -1.244 5.239 1.00 68.55 1 A 1 ATOM 9 N N . GLN A 1 2 ? -12.413 3.298 3.600 1.00 93.82 2 A 1 ATOM 10 C CA . GLN A 1 2 ? -11.063 3.814 3.379 1.00 95.38 2 A 1 ATOM 11 C C . GLN A 1 2 ? -10.255 2.853 2.520 1.00 96.53 2 A 1 ATOM 12 O O . GLN A 1 2 ? -9.752 1.841 2.992 1.00 94.69 2 A 1 ATOM 13 C CB . GLN A 1 2 ? -10.368 4.016 4.717 1.00 93.66 2 A 1 ATOM 14 C CG . GLN A 1 2 ? -10.837 5.278 5.414 1.00 86.79 2 A 1 ATOM 15 C CD . GLN A 1 2 ? -9.985 5.590 6.621 1.00 84.99 2 A 1 ATOM 16 O OE1 . GLN A 1 2 ? -9.433 4.701 7.249 1.00 79.39 2 A 1 ATOM 17 N NE2 . GLN A 1 2 ? -9.856 6.845 6.972 1.00 76.62 2 A 1 ATOM 18 N N . TYR A 1 3 ? -10.127 3.193 1.259 1.00 94.76 3 A 1 ATOM 19 C CA . TYR A 1 3 ? -9.359 2.364 0.334 1.00 96.03 3 A 1 ATOM 20 C C . TYR A 1 3 ? -7.897 2.807 0.322 1.00 97.30 3 A 1 ATOM 21 O O . TYR A 1 3 ? -7.116 2.413 -0.542 1.00 96.66 3 A 1 ATOM 22 C CB . TYR A 1 3 ? -9.964 2.473 -1.064 1.00 95.45 3 A 1 ATOM 23 C CG . TYR A 1 3 ? -11.370 1.911 -1.107 1.00 92.71 3 A 1 ATOM 24 C CD1 . TYR A 1 3 ? -11.591 0.550 -0.926 1.00 90.56 3 A 1 ATOM 25 C CD2 . TYR A 1 3 ? -12.459 2.743 -1.323 1.00 90.38 3 A 1 ATOM 26 C CE1 . TYR A 1 3 ? -12.877 0.028 -0.963 1.00 88.74 3 A 1 ATOM 27 C CE2 . TYR A 1 3 ? -13.753 2.229 -1.361 1.00 88.86 3 A 1 ATOM 28 C CZ . TYR A 1 3 ? -13.952 0.872 -1.184 1.00 88.96 3 A 1 ATOM 29 O OH . TYR A 1 3 ? -15.225 0.365 -1.222 1.00 87.62 3 A 1 ATOM 30 N N . LYS A 1 4 ? -7.536 3.627 1.296 1.00 97.34 4 A 1 ATOM 31 C CA . LYS A 1 4 ? -6.161 4.121 1.419 1.00 97.63 4 A 1 ATOM 32 C C . LYS A 1 4 ? -5.208 2.941 1.583 1.00 97.83 4 A 1 ATOM 33 O O . LYS A 1 4 ? -4.061 2.990 1.153 1.00 97.70 4 A 1 ATOM 34 C CB . LYS A 1 4 ? -6.060 5.056 2.623 1.00 97.29 4 A 1 ATOM 35 C CG . LYS A 1 4 ? -4.676 5.673 2.744 1.00 93.32 4 A 1 ATOM 36 C CD . LYS A 1 4 ? -4.579 6.581 3.967 1.00 90.54 4 A 1 ATOM 37 C CE . LYS A 1 4 ? -4.601 5.779 5.250 1.00 83.73 4 A 1 ATOM 38 N NZ . LYS A 1 4 ? -4.373 6.660 6.437 1.00 77.05 4 A 1 ATOM 39 N N . LYS A 1 5 ? -5.700 1.896 2.196 1.00 97.43 5 A 1 ATOM 40 C CA . LYS A 1 5 ? -4.905 0.686 2.415 1.00 97.64 5 A 1 ATOM 41 C C . LYS A 1 5 ? -4.454 0.105 1.081 1.00 97.84 5 A 1 ATOM 42 O O . LYS A 1 5 ? -3.320 -0.354 0.941 1.00 97.71 5 A 1 ATOM 43 C CB . LYS A 1 5 ? -5.743 -0.333 3.186 1.00 97.39 5 A 1 ATOM 44 C CG . LYS A 1 5 ? -4.964 -0.954 4.339 1.00 93.19 5 A 1 ATOM 45 C CD . LYS A 1 5 ? -4.040 -2.057 3.867 1.00 89.72 5 A 1 ATOM 46 C CE . LYS A 1 5 ? -3.531 -2.890 5.036 1.00 83.96 5 A 1 ATOM 47 N NZ . LYS A 1 5 ? -2.420 -3.776 4.625 1.00 76.22 5 A 1 ATOM 48 N N . THR A 1 6 ? -5.336 0.149 0.119 1.00 97.49 6 A 1 ATOM 49 C CA . THR A 1 6 ? -5.034 -0.379 -1.208 1.00 97.39 6 A 1 ATOM 50 C C . THR A 1 6 ? -3.960 0.466 -1.888 1.00 97.78 6 A 1 ATOM 51 O O . THR A 1 6 ? -2.997 -0.062 -2.444 1.00 97.26 6 A 1 ATOM 52 C CB . THR A 1 6 ? -6.301 -0.401 -2.067 1.00 97.15 6 A 1 ATOM 53 O OG1 . THR A 1 6 ? -7.352 -1.023 -1.336 1.00 93.29 6 A 1 ATOM 54 C CG2 . THR A 1 6 ? -6.069 -1.187 -3.348 1.00 91.69 6 A 1 ATOM 55 N N . LEU A 1 7 ? -4.127 1.775 -1.827 1.00 96.77 7 A 1 ATOM 56 C CA . LEU A 1 7 ? -3.167 2.688 -2.445 1.00 97.07 7 A 1 ATOM 57 C C . LEU A 1 7 ? -1.821 2.627 -1.732 1.00 97.69 7 A 1 ATOM 58 O O . LEU A 1 7 ? -0.772 2.566 -2.370 1.00 97.65 7 A 1 ATOM 59 C CB . LEU A 1 7 ? -3.721 4.108 -2.392 1.00 97.07 7 A 1 ATOM 60 C CG . LEU A 1 7 ? -4.891 4.326 -3.348 1.00 93.13 7 A 1 ATOM 61 C CD1 . LEU A 1 7 ? -5.660 5.577 -2.969 1.00 90.52 7 A 1 ATOM 62 C CD2 . LEU A 1 7 ? -4.370 4.448 -4.779 1.00 90.84 7 A 1 ATOM 63 N N . VAL A 1 8 ? -1.867 2.649 -0.415 1.00 97.80 8 A 1 ATOM 64 C CA . VAL A 1 8 ? -0.643 2.592 0.387 1.00 97.68 8 A 1 ATOM 65 C C . VAL A 1 8 ? 0.067 1.260 0.184 1.00 97.94 8 A 1 ATOM 66 O O . VAL A 1 8 ? 1.285 1.212 0.020 1.00 97.88 8 A 1 ATOM 67 C CB . VAL A 1 8 ? -0.967 2.796 1.875 1.00 97.27 8 A 1 ATOM 68 C CG1 . VAL A 1 8 ? 0.277 2.606 2.728 1.00 95.21 8 A 1 ATOM 69 C CG2 . VAL A 1 8 ? -1.537 4.188 2.099 1.00 95.53 8 A 1 ATOM 70 N N . ALA A 1 9 ? -0.696 0.196 0.210 1.00 98.01 9 A 1 ATOM 71 C CA . ALA A 1 9 ? -0.129 -1.138 0.030 1.00 97.95 9 A 1 ATOM 72 C C . ALA A 1 9 ? 0.478 -1.279 -1.362 1.00 98.22 9 A 1 ATOM 73 O O . ALA A 1 9 ? 1.544 -1.871 -1.523 1.00 97.96 9 A 1 ATOM 74 C CB . ALA A 1 9 ? -1.215 -2.187 0.239 1.00 97.51 9 A 1 ATOM 75 N N . SER A 1 10 ? -0.192 -0.726 -2.344 1.00 98.10 10 A 1 ATOM 76 C CA . SER A 1 10 ? 0.285 -0.785 -3.723 1.00 97.87 10 A 1 ATOM 77 C C . SER A 1 10 ? 1.600 -0.030 -3.870 1.00 98.16 10 A 1 ATOM 78 O O . SER A 1 10 ? 2.544 -0.515 -4.497 1.00 97.84 10 A 1 ATOM 79 C CB . SER A 1 10 ? -0.761 -0.190 -4.655 1.00 97.11 10 A 1 ATOM 80 O OG . SER A 1 10 ? -0.410 -0.433 -5.990 1.00 89.71 10 A 1 ATOM 81 N N . ALA A 1 11 ? 1.657 1.148 -3.281 1.00 98.02 11 A 1 ATOM 82 C CA . ALA A 1 11 ? 2.862 1.969 -3.342 1.00 98.11 11 A 1 ATOM 83 C C . ALA A 1 11 ? 4.009 1.310 -2.583 1.00 98.37 11 A 1 ATOM 84 O O . ALA A 1 11 ? 5.146 1.296 -3.053 1.00 97.97 11 A 1 ATOM 85 C CB . ALA A 1 11 ? 2.569 3.344 -2.761 1.00 97.91 11 A 1 ATOM 86 N N . LEU A 1 12 ? 3.701 0.773 -1.424 1.00 98.14 12 A 1 ATOM 87 C CA . LEU A 1 12 ? 4.713 0.108 -0.604 1.00 97.86 12 A 1 ATOM 88 C C . LEU A 1 12 ? 5.241 -1.136 -1.299 1.00 98.16 12 A 1 ATOM 89 O O . LEU A 1 12 ? 6.447 -1.385 -1.308 1.00 97.93 12 A 1 ATOM 90 C CB . LEU A 1 12 ? 4.105 -0.266 0.745 1.00 97.34 12 A 1 ATOM 91 C CG . LEU A 1 12 ? 4.193 0.865 1.766 1.00 93.16 12 A 1 ATOM 92 C CD1 . LEU A 1 12 ? 3.149 0.683 2.855 1.00 91.49 12 A 1 ATOM 93 C CD2 . LEU A 1 12 ? 5.583 0.909 2.372 1.00 92.44 12 A 1 ATOM 94 N N . ALA A 1 13 ? 4.342 -1.901 -1.866 1.00 98.02 13 A 1 ATOM 95 C CA . ALA A 1 13 ? 4.727 -3.121 -2.570 1.00 97.88 13 A 1 ATOM 96 C C . ALA A 1 13 ? 5.601 -2.794 -3.775 1.00 98.17 13 A 1 ATOM 97 O O . ALA A 1 13 ? 6.565 -3.503 -4.065 1.00 97.63 13 A 1 ATOM 98 C CB . ALA A 1 13 ? 3.477 -3.872 -3.013 1.00 97.24 13 A 1 ATOM 99 N N . ALA A 1 14 ? 5.269 -1.729 -4.467 1.00 98.23 14 A 1 ATOM 100 C CA . ALA A 1 14 ? 6.025 -1.310 -5.644 1.00 98.10 14 A 1 ATOM 101 C C . ALA A 1 14 ? 7.383 -0.741 -5.250 1.00 98.36 14 A 1 ATOM 102 O O . ALA A 1 14 ? 8.379 -0.948 -5.945 1.00 97.71 14 A 1 ATOM 103 C CB . ALA A 1 14 ? 5.223 -0.279 -6.424 1.00 97.42 14 A 1 ATOM 104 N N . THR A 1 15 ? 7.422 -0.035 -4.141 1.00 97.97 15 A 1 ATOM 105 C CA . THR A 1 15 ? 8.661 0.572 -3.660 1.00 97.70 15 A 1 ATOM 106 C C . THR A 1 15 ? 9.271 -0.229 -2.514 1.00 98.02 15 A 1 ATOM 107 O O . THR A 1 15 ? 10.054 0.299 -1.731 1.00 97.07 15 A 1 ATOM 108 C CB . THR A 1 15 ? 8.401 2.012 -3.207 1.00 96.73 15 A 1 ATOM 109 O OG1 . THR A 1 15 ? 9.640 2.660 -2.944 1.00 92.51 15 A 1 ATOM 110 C CG2 . THR A 1 15 ? 7.560 2.053 -1.940 1.00 92.36 15 A 1 ATOM 111 N N . THR A 1 16 ? 8.916 -1.479 -2.433 1.00 96.67 16 A 1 ATOM 112 C CA . THR A 1 16 ? 9.414 -2.343 -1.361 1.00 96.28 16 A 1 ATOM 113 C C . THR A 1 16 ? 10.937 -2.383 -1.374 1.00 96.68 16 A 1 ATOM 114 O O . THR A 1 16 ? 11.580 -2.296 -0.328 1.00 95.27 16 A 1 ATOM 115 C CB . THR A 1 16 ? 8.844 -3.762 -1.506 1.00 95.40 16 A 1 ATOM 116 O OG1 . THR A 1 16 ? 9.311 -4.566 -0.435 1.00 91.05 16 A 1 ATOM 117 C CG2 . THR A 1 16 ? 9.267 -4.401 -2.815 1.00 89.99 16 A 1 ATOM 118 N N . LEU A 1 17 ? 11.504 -2.492 -2.538 1.00 97.12 17 A 1 ATOM 119 C CA . LEU A 1 17 ? 12.958 -2.533 -2.680 1.00 96.50 17 A 1 ATOM 120 C C . LEU A 1 17 ? 13.458 -1.327 -3.458 1.00 96.80 17 A 1 ATOM 121 O O . LEU A 1 17 ? 14.195 -0.498 -2.932 1.00 95.72 17 A 1 ATOM 122 C CB . LEU A 1 17 ? 13.357 -3.835 -3.375 1.00 95.40 17 A 1 ATOM 123 C CG . LEU A 1 17 ? 13.385 -5.030 -2.421 1.00 91.31 17 A 1 ATOM 124 C CD1 . LEU A 1 17 ? 13.281 -6.333 -3.190 1.00 87.06 17 A 1 ATOM 125 C CD2 . LEU A 1 17 ? 14.668 -5.009 -1.599 1.00 86.44 17 A 1 ATOM 126 N N . ALA A 1 18 ? 13.057 -1.250 -4.702 1.00 95.29 18 A 1 ATOM 127 C CA . ALA A 1 18 ? 13.435 -0.114 -5.557 1.00 94.17 18 A 1 ATOM 128 C C . ALA A 1 18 ? 12.861 -0.280 -6.960 1.00 93.66 18 A 1 ATOM 129 O O . ALA A 1 18 ? 13.546 0.026 -7.947 1.00 90.65 18 A 1 ATOM 130 C CB . ALA A 1 18 ? 14.947 -0.009 -5.617 1.00 91.59 18 A 1 ATOM 131 O OXT . ALA A 1 18 ? 11.697 -0.690 -7.093 1.00 84.54 18 A 1 #