# 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_spkb08221 # _entry.id spkb08221 # 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 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" "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" "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 LYS 2 1 n PHE 3 1 n LEU 4 1 n SER 5 1 n SER 6 1 n LEU 7 1 n VAL 8 1 n VAL 9 1 n LEU 10 1 n GLY 11 1 n LEU 12 1 n SER 13 1 n ALA 14 1 n GLN 15 1 n ALA 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 @ 2025-07-03 17:28:41)" _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 90.58 _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 82.30 1 1 A LYS 2 2 84.10 1 2 A PHE 3 2 86.60 1 3 A LEU 4 2 89.30 1 4 A SER 5 2 90.99 1 5 A SER 6 2 92.98 1 6 A LEU 7 2 91.92 1 7 A VAL 8 2 95.04 1 8 A VAL 9 2 95.82 1 9 A LEU 10 2 92.24 1 10 A GLY 11 2 95.89 1 11 A LEU 12 2 92.67 1 12 A SER 13 2 94.06 1 13 A ALA 14 2 96.20 1 14 A GLN 15 2 90.79 1 15 A ALA 16 2 95.05 1 16 A LEU 17 2 88.62 1 17 A ALA 18 2 86.32 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 LYS . 2 A 2 A 3 1 n PHE . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n SER . 5 A 5 A 6 1 n SER . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n VAL . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n GLY . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n SER . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n GLN . 15 A 15 A 16 1 n ALA . 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 ? -1.330 13.112 -0.702 1.00 86.47 1 A 1 ATOM 2 C CA . MET A 1 1 ? -2.115 12.040 -1.363 1.00 89.55 1 A 1 ATOM 3 C C . MET A 1 1 ? -2.234 10.830 -0.438 1.00 91.24 1 A 1 ATOM 4 O O . MET A 1 1 ? -1.250 10.160 -0.172 1.00 87.37 1 A 1 ATOM 5 C CB . MET A 1 1 ? -1.423 11.637 -2.660 1.00 83.23 1 A 1 ATOM 6 C CG . MET A 1 1 ? -1.337 12.833 -3.600 1.00 80.42 1 A 1 ATOM 7 S SD . MET A 1 1 ? -0.277 12.495 -5.001 1.00 75.47 1 A 1 ATOM 8 C CE . MET A 1 1 ? 0.325 14.133 -5.343 1.00 64.62 1 A 1 ATOM 9 N N . LYS A 1 2 ? -3.432 10.604 0.055 1.00 89.05 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -3.668 9.501 0.989 1.00 91.50 2 A 1 ATOM 11 C C . LYS A 1 2 ? -3.905 8.181 0.259 1.00 93.10 2 A 1 ATOM 12 O O . LYS A 1 2 ? -3.539 7.120 0.756 1.00 92.02 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -4.874 9.854 1.863 1.00 88.16 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -4.898 9.038 3.149 1.00 82.16 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -3.998 9.663 4.212 1.00 80.53 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -4.006 8.819 5.473 1.00 73.61 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -3.064 9.377 6.470 1.00 66.77 2 A 1 ATOM 18 N N . PHE A 1 3 ? -4.524 8.250 -0.908 1.00 86.25 3 A 1 ATOM 19 C CA . PHE A 1 3 ? -4.819 7.030 -1.676 1.00 89.53 3 A 1 ATOM 20 C C . PHE A 1 3 ? -3.535 6.284 -2.042 1.00 93.04 3 A 1 ATOM 21 O O . PHE A 1 3 ? -3.522 5.055 -2.098 1.00 91.09 3 A 1 ATOM 22 C CB . PHE A 1 3 ? -5.610 7.379 -2.935 1.00 88.10 3 A 1 ATOM 23 C CG . PHE A 1 3 ? -5.278 8.745 -3.483 1.00 87.11 3 A 1 ATOM 24 C CD1 . PHE A 1 3 ? -4.089 8.960 -4.161 1.00 84.59 3 A 1 ATOM 25 C CD2 . PHE A 1 3 ? -6.163 9.798 -3.311 1.00 84.21 3 A 1 ATOM 26 C CE1 . PHE A 1 3 ? -3.784 10.209 -4.678 1.00 83.57 3 A 1 ATOM 27 C CE2 . PHE A 1 3 ? -5.862 11.057 -3.826 1.00 82.92 3 A 1 ATOM 28 C CZ . PHE A 1 3 ? -4.670 11.258 -4.509 1.00 82.19 3 A 1 ATOM 29 N N . LEU A 1 4 ? -2.465 7.010 -2.262 1.00 91.11 4 A 1 ATOM 30 C CA . LEU A 1 4 ? -1.185 6.374 -2.598 1.00 92.30 4 A 1 ATOM 31 C C . LEU A 1 4 ? -0.727 5.471 -1.460 1.00 94.23 4 A 1 ATOM 32 O O . LEU A 1 4 ? -0.194 4.387 -1.686 1.00 93.36 4 A 1 ATOM 33 C CB . LEU A 1 4 ? -0.143 7.462 -2.862 1.00 91.07 4 A 1 ATOM 34 C CG . LEU A 1 4 ? -0.264 8.059 -4.260 1.00 87.20 4 A 1 ATOM 35 C CD1 . LEU A 1 4 ? 0.552 9.337 -4.350 1.00 83.65 4 A 1 ATOM 36 C CD2 . LEU A 1 4 ? 0.248 7.052 -5.295 1.00 81.49 4 A 1 ATOM 37 N N . SER A 1 5 ? -0.945 5.917 -0.237 1.00 91.63 5 A 1 ATOM 38 C CA . SER A 1 5 ? -0.574 5.139 0.948 1.00 92.90 5 A 1 ATOM 39 C C . SER A 1 5 ? -1.349 3.825 0.980 1.00 94.43 5 A 1 ATOM 40 O O . SER A 1 5 ? -0.809 2.780 1.344 1.00 93.54 5 A 1 ATOM 41 C CB . SER A 1 5 ? -0.869 5.955 2.203 1.00 90.97 5 A 1 ATOM 42 O OG . SER A 1 5 ? -0.248 5.382 3.323 1.00 82.48 5 A 1 ATOM 43 N N . SER A 1 6 ? -2.606 3.873 0.593 1.00 94.09 6 A 1 ATOM 44 C CA . SER A 1 6 ? -3.452 2.678 0.571 1.00 95.03 6 A 1 ATOM 45 C C . SER A 1 6 ? -2.901 1.652 -0.417 1.00 96.15 6 A 1 ATOM 46 O O . SER A 1 6 ? -2.862 0.456 -0.133 1.00 95.09 6 A 1 ATOM 47 C CB . SER A 1 6 ? -4.878 3.064 0.183 1.00 93.85 6 A 1 ATOM 48 O OG . SER A 1 6 ? -5.656 3.275 1.345 1.00 83.64 6 A 1 ATOM 49 N N . LEU A 1 7 ? -2.465 2.123 -1.568 1.00 94.49 7 A 1 ATOM 50 C CA . LEU A 1 7 ? -1.907 1.239 -2.592 1.00 95.12 7 A 1 ATOM 51 C C . LEU A 1 7 ? -0.629 0.576 -2.090 1.00 96.35 7 A 1 ATOM 52 O O . LEU A 1 7 ? -0.399 -0.612 -2.307 1.00 95.98 7 A 1 ATOM 53 C CB . LEU A 1 7 ? -1.624 2.050 -3.863 1.00 94.38 7 A 1 ATOM 54 C CG . LEU A 1 7 ? -2.710 1.908 -4.930 1.00 88.21 7 A 1 ATOM 55 C CD1 . LEU A 1 7 ? -2.745 0.483 -5.456 1.00 85.47 7 A 1 ATOM 56 C CD2 . LEU A 1 7 ? -4.064 2.293 -4.363 1.00 85.38 7 A 1 ATOM 57 N N . VAL A 1 8 ? 0.191 1.352 -1.421 1.00 95.40 8 A 1 ATOM 58 C CA . VAL A 1 8 ? 1.453 0.834 -0.884 1.00 96.10 8 A 1 ATOM 59 C C . VAL A 1 8 ? 1.192 -0.211 0.195 1.00 96.79 8 A 1 ATOM 60 O O . VAL A 1 8 ? 1.825 -1.267 0.215 1.00 96.49 8 A 1 ATOM 61 C CB . VAL A 1 8 ? 2.294 1.980 -0.305 1.00 95.47 8 A 1 ATOM 62 C CG1 . VAL A 1 8 ? 3.577 1.440 0.314 1.00 92.69 8 A 1 ATOM 63 C CG2 . VAL A 1 8 ? 2.628 2.981 -1.405 1.00 92.33 8 A 1 ATOM 64 N N . VAL A 1 9 ? 0.267 0.090 1.083 1.00 96.81 9 A 1 ATOM 65 C CA . VAL A 1 9 ? -0.067 -0.830 2.175 1.00 96.78 9 A 1 ATOM 66 C C . VAL A 1 9 ? -0.633 -2.134 1.618 1.00 97.01 9 A 1 ATOM 67 O O . VAL A 1 9 ? -0.226 -3.223 2.026 1.00 96.49 9 A 1 ATOM 68 C CB . VAL A 1 9 ? -1.079 -0.182 3.133 1.00 95.97 9 A 1 ATOM 69 C CG1 . VAL A 1 9 ? -1.525 -1.177 4.196 1.00 93.59 9 A 1 ATOM 70 C CG2 . VAL A 1 9 ? -0.456 1.037 3.802 1.00 94.07 9 A 1 ATOM 71 N N . LEU A 1 10 ? -1.564 -2.015 0.702 1.00 95.67 10 A 1 ATOM 72 C CA . LEU A 1 10 ? -2.184 -3.199 0.098 1.00 95.09 10 A 1 ATOM 73 C C . LEU A 1 10 ? -1.156 -4.015 -0.672 1.00 96.18 10 A 1 ATOM 74 O O . LEU A 1 10 ? -1.113 -5.240 -0.560 1.00 95.56 10 A 1 ATOM 75 C CB . LEU A 1 10 ? -3.311 -2.751 -0.834 1.00 94.12 10 A 1 ATOM 76 C CG . LEU A 1 10 ? -4.648 -2.639 -0.103 1.00 89.23 10 A 1 ATOM 77 C CD1 . LEU A 1 10 ? -5.564 -1.662 -0.827 1.00 86.12 10 A 1 ATOM 78 C CD2 . LEU A 1 10 ? -5.305 -4.010 -0.024 1.00 85.93 10 A 1 ATOM 79 N N . GLY A 1 11 ? -0.333 -3.343 -1.432 1.00 95.69 11 A 1 ATOM 80 C CA . GLY A 1 11 ? 0.699 -4.026 -2.209 1.00 95.63 11 A 1 ATOM 81 C C . GLY A 1 11 ? 1.714 -4.705 -1.310 1.00 96.38 11 A 1 ATOM 82 O O . GLY A 1 11 ? 2.144 -5.827 -1.571 1.00 95.87 11 A 1 ATOM 83 N N . LEU A 1 12 ? 2.096 -4.026 -0.245 1.00 95.41 12 A 1 ATOM 84 C CA . LEU A 1 12 ? 3.069 -4.577 0.702 1.00 95.33 12 A 1 ATOM 85 C C . LEU A 1 12 ? 2.510 -5.830 1.368 1.00 96.19 12 A 1 ATOM 86 O O . LEU A 1 12 ? 3.205 -6.841 1.496 1.00 95.26 12 A 1 ATOM 87 C CB . LEU A 1 12 ? 3.405 -3.527 1.762 1.00 94.82 12 A 1 ATOM 88 C CG . LEU A 1 12 ? 4.838 -3.666 2.272 1.00 90.61 12 A 1 ATOM 89 C CD1 . LEU A 1 12 ? 5.639 -2.414 1.944 1.00 87.06 12 A 1 ATOM 90 C CD2 . LEU A 1 12 ? 4.852 -3.913 3.772 1.00 86.67 12 A 1 ATOM 91 N N . SER A 1 13 ? 1.261 -5.768 1.793 1.00 96.37 13 A 1 ATOM 92 C CA . SER A 1 13 ? 0.611 -6.905 2.446 1.00 96.16 13 A 1 ATOM 93 C C . SER A 1 13 ? 0.502 -8.083 1.484 1.00 96.40 13 A 1 ATOM 94 O O . SER A 1 13 ? 0.741 -9.232 1.855 1.00 95.25 13 A 1 ATOM 95 C CB . SER A 1 13 ? -0.776 -6.492 2.934 1.00 94.93 13 A 1 ATOM 96 O OG . SER A 1 13 ? -1.025 -7.026 4.212 1.00 85.28 13 A 1 ATOM 97 N N . ALA A 1 14 ? 0.150 -7.804 0.258 1.00 96.43 14 A 1 ATOM 98 C CA . ALA A 1 14 ? 0.015 -8.852 -0.758 1.00 96.38 14 A 1 ATOM 99 C C . ALA A 1 14 ? 1.363 -9.504 -1.046 1.00 96.87 14 A 1 ATOM 100 O O . ALA A 1 14 ? 1.462 -10.723 -1.174 1.00 95.93 14 A 1 ATOM 101 C CB . ALA A 1 14 ? -0.566 -8.248 -2.026 1.00 95.39 14 A 1 ATOM 102 N N . GLN A 1 15 ? 2.388 -8.693 -1.140 1.00 96.80 15 A 1 ATOM 103 C CA . GLN A 1 15 ? 3.738 -9.207 -1.403 1.00 96.44 15 A 1 ATOM 104 C C . GLN A 1 15 ? 4.244 -10.017 -0.220 1.00 96.58 15 A 1 ATOM 105 O O . GLN A 1 15 ? 4.897 -11.043 -0.398 1.00 94.58 15 A 1 ATOM 106 C CB . GLN A 1 15 ? 4.681 -8.041 -1.676 1.00 95.07 15 A 1 ATOM 107 C CG . GLN A 1 15 ? 4.774 -7.743 -3.162 1.00 89.35 15 A 1 ATOM 108 C CD . GLN A 1 15 ? 6.119 -7.142 -3.514 1.00 86.69 15 A 1 ATOM 109 O OE1 . GLN A 1 15 ? 7.066 -7.838 -3.837 1.00 81.69 15 A 1 ATOM 110 N NE2 . GLN A 1 15 ? 6.237 -5.832 -3.424 1.00 79.92 15 A 1 ATOM 111 N N . ALA A 1 16 ? 3.950 -9.565 0.979 1.00 95.61 16 A 1 ATOM 112 C CA . ALA A 1 16 ? 4.376 -10.265 2.188 1.00 95.45 16 A 1 ATOM 113 C C . ALA A 1 16 ? 3.777 -11.664 2.238 1.00 95.97 16 A 1 ATOM 114 O O . ALA A 1 16 ? 4.462 -12.631 2.571 1.00 94.29 16 A 1 ATOM 115 C CB . ALA A 1 16 ? 3.954 -9.466 3.414 1.00 93.93 16 A 1 ATOM 116 N N . LEU A 1 17 ? 2.501 -11.769 1.912 1.00 94.13 17 A 1 ATOM 117 C CA . LEU A 1 17 ? 1.820 -13.066 1.915 1.00 93.27 17 A 1 ATOM 118 C C . LEU A 1 17 ? 2.397 -13.970 0.836 1.00 93.84 17 A 1 ATOM 119 O O . LEU A 1 17 ? 2.648 -15.152 1.079 1.00 92.05 17 A 1 ATOM 120 C CB . LEU A 1 17 ? 0.321 -12.850 1.689 1.00 91.35 17 A 1 ATOM 121 C CG . LEU A 1 17 ? -0.395 -12.343 2.943 1.00 85.57 17 A 1 ATOM 122 C CD1 . LEU A 1 17 ? -1.722 -11.700 2.572 1.00 80.92 17 A 1 ATOM 123 C CD2 . LEU A 1 17 ? -0.637 -13.506 3.905 1.00 77.85 17 A 1 ATOM 124 N N . ALA A 1 18 ? 2.608 -13.404 -0.342 1.00 92.21 18 A 1 ATOM 125 C CA . ALA A 1 18 ? 3.179 -14.149 -1.475 1.00 90.32 18 A 1 ATOM 126 C C . ALA A 1 18 ? 2.641 -15.585 -1.525 1.00 88.02 18 A 1 ATOM 127 O O . ALA A 1 18 ? 3.333 -16.524 -1.116 1.00 84.69 18 A 1 ATOM 128 C CB . ALA A 1 18 ? 4.696 -14.157 -1.365 1.00 85.37 18 A 1 ATOM 129 O OXT . ALA A 1 18 ? 1.503 -15.765 -2.001 1.00 77.31 18 A 1 #