# 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_511 # _entry.id 511 # 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" "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" "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" "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 VAL 2 1 n SER 3 1 n ILE 4 1 n TRP 5 1 n THR 6 1 n ILE 7 1 n ALA 8 1 n LEU 9 1 n PHE 10 1 n LEU 11 1 n LEU 12 1 n GLY 13 1 n ALA 14 1 n ALA 15 1 n LYS 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 @ 2025-06-02 05:36:42)" _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 90.45 _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 74.26 1 1 A VAL 2 2 80.99 1 2 A SER 3 2 89.82 1 3 A ILE 4 2 90.73 1 4 A TRP 5 2 89.52 1 5 A THR 6 2 94.82 1 6 A ILE 7 2 93.66 1 7 A ALA 8 2 96.65 1 8 A LEU 9 2 93.89 1 9 A PHE 10 2 92.00 1 10 A LEU 11 2 94.77 1 11 A LEU 12 2 93.76 1 12 A GLY 13 2 96.38 1 13 A ALA 14 2 95.91 1 14 A ALA 15 2 95.58 1 15 A LYS 16 2 85.26 1 16 A ALA 17 2 88.32 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 VAL . 2 A 2 A 3 1 n SER . 3 A 3 A 4 1 n ILE . 4 A 4 A 5 1 n TRP . 5 A 5 A 6 1 n THR . 6 A 6 A 7 1 n ILE . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n PHE . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n GLY . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n ALA . 15 A 15 A 16 1 n LYS . 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 ? -9.097 -3.009 8.709 1.00 79.11 1 A 1 ATOM 2 C CA . MET A 1 1 ? -8.233 -1.813 8.601 1.00 82.10 1 A 1 ATOM 3 C C . MET A 1 1 ? -7.530 -1.758 7.245 1.00 82.81 1 A 1 ATOM 4 O O . MET A 1 1 ? -6.539 -1.067 7.070 1.00 77.27 1 A 1 ATOM 5 C CB . MET A 1 1 ? -7.181 -1.857 9.715 1.00 74.44 1 A 1 ATOM 6 C CG . MET A 1 1 ? -7.856 -1.736 11.071 1.00 69.87 1 A 1 ATOM 7 S SD . MET A 1 1 ? -6.665 -1.720 12.404 1.00 66.89 1 A 1 ATOM 8 C CE . MET A 1 1 ? -7.777 -1.581 13.789 1.00 61.61 1 A 1 ATOM 9 N N . VAL A 1 2 ? -8.048 -2.477 6.305 1.00 81.23 2 A 1 ATOM 10 C CA . VAL A 1 2 ? -7.464 -2.493 4.959 1.00 85.23 2 A 1 ATOM 11 C C . VAL A 1 2 ? -8.257 -1.567 4.043 1.00 88.53 2 A 1 ATOM 12 O O . VAL A 1 2 ? -9.059 -2.007 3.223 1.00 84.42 2 A 1 ATOM 13 C CB . VAL A 1 2 ? -7.478 -3.924 4.419 1.00 79.77 2 A 1 ATOM 14 C CG1 . VAL A 1 2 ? -8.902 -4.460 4.319 1.00 71.90 2 A 1 ATOM 15 C CG2 . VAL A 1 2 ? -6.796 -3.964 3.063 1.00 75.83 2 A 1 ATOM 16 N N . SER A 1 3 ? -8.031 -0.281 4.174 1.00 88.66 3 A 1 ATOM 17 C CA . SER A 1 3 ? -8.736 0.706 3.354 1.00 92.76 3 A 1 ATOM 18 C C . SER A 1 3 ? -8.223 0.701 1.918 1.00 94.98 3 A 1 ATOM 19 O O . SER A 1 3 ? -7.254 0.024 1.598 1.00 94.18 3 A 1 ATOM 20 C CB . SER A 1 3 ? -8.549 2.087 3.968 1.00 89.35 3 A 1 ATOM 21 O OG . SER A 1 3 ? -9.355 2.219 5.112 1.00 78.99 3 A 1 ATOM 22 N N . ILE A 1 4 ? -8.888 1.468 1.075 1.00 93.52 4 A 1 ATOM 23 C CA . ILE A 1 4 ? -8.486 1.546 -0.328 1.00 94.37 4 A 1 ATOM 24 C C . ILE A 1 4 ? -7.131 2.228 -0.470 1.00 95.60 4 A 1 ATOM 25 O O . ILE A 1 4 ? -6.330 1.875 -1.324 1.00 94.69 4 A 1 ATOM 26 C CB . ILE A 1 4 ? -9.550 2.316 -1.116 1.00 92.93 4 A 1 ATOM 27 C CG1 . ILE A 1 4 ? -9.333 2.104 -2.605 1.00 88.46 4 A 1 ATOM 28 C CG2 . ILE A 1 4 ? -9.487 3.803 -0.775 1.00 86.61 4 A 1 ATOM 29 C CD1 . ILE A 1 4 ? -9.818 0.750 -3.060 1.00 79.65 4 A 1 ATOM 30 N N . TRP A 1 5 ? -6.888 3.202 0.373 1.00 94.08 5 A 1 ATOM 31 C CA . TRP A 1 5 ? -5.627 3.941 0.339 1.00 94.06 5 A 1 ATOM 32 C C . TRP A 1 5 ? -4.458 3.011 0.664 1.00 95.19 5 A 1 ATOM 33 O O . TRP A 1 5 ? -3.374 3.150 0.122 1.00 94.57 5 A 1 ATOM 34 C CB . TRP A 1 5 ? -5.686 5.094 1.331 1.00 93.21 5 A 1 ATOM 35 C CG . TRP A 1 5 ? -5.198 4.722 2.683 1.00 91.32 5 A 1 ATOM 36 C CD1 . TRP A 1 5 ? -5.951 4.397 3.753 1.00 87.45 5 A 1 ATOM 37 C CD2 . TRP A 1 5 ? -3.825 4.616 3.105 1.00 89.35 5 A 1 ATOM 38 N NE1 . TRP A 1 5 ? -5.138 4.098 4.817 1.00 86.22 5 A 1 ATOM 39 C CE2 . TRP A 1 5 ? -3.828 4.223 4.450 1.00 89.67 5 A 1 ATOM 40 C CE3 . TRP A 1 5 ? -2.600 4.823 2.467 1.00 86.18 5 A 1 ATOM 41 C CZ2 . TRP A 1 5 ? -2.640 4.030 5.164 1.00 87.36 5 A 1 ATOM 42 C CZ3 . TRP A 1 5 ? -1.417 4.635 3.179 1.00 82.08 5 A 1 ATOM 43 C CH2 . TRP A 1 5 ? -1.444 4.236 4.514 1.00 82.51 5 A 1 ATOM 44 N N . THR A 1 6 ? -4.698 2.075 1.554 1.00 96.08 6 A 1 ATOM 45 C CA . THR A 1 6 ? -3.657 1.123 1.950 1.00 96.43 6 A 1 ATOM 46 C C . THR A 1 6 ? -3.152 0.360 0.728 1.00 97.08 6 A 1 ATOM 47 O O . THR A 1 6 ? -1.957 0.127 0.578 1.00 96.61 6 A 1 ATOM 48 C CB . THR A 1 6 ? -4.226 0.134 2.967 1.00 95.84 6 A 1 ATOM 49 O OG1 . THR A 1 6 ? -5.001 0.845 3.923 1.00 91.47 6 A 1 ATOM 50 C CG2 . THR A 1 6 ? -3.099 -0.582 3.688 1.00 90.23 6 A 1 ATOM 51 N N . ILE A 1 7 ? -4.057 -0.036 -0.119 1.00 95.48 7 A 1 ATOM 52 C CA . ILE A 1 7 ? -3.690 -0.768 -1.334 1.00 95.41 7 A 1 ATOM 53 C C . ILE A 1 7 ? -2.875 0.125 -2.259 1.00 96.13 7 A 1 ATOM 54 O O . ILE A 1 7 ? -1.895 -0.305 -2.859 1.00 95.94 7 A 1 ATOM 55 C CB . ILE A 1 7 ? -4.953 -1.247 -2.051 1.00 95.06 7 A 1 ATOM 56 C CG1 . ILE A 1 7 ? -5.790 -2.125 -1.113 1.00 92.71 7 A 1 ATOM 57 C CG2 . ILE A 1 7 ? -4.562 -2.034 -3.302 1.00 92.42 7 A 1 ATOM 58 C CD1 . ILE A 1 7 ? -5.039 -3.364 -0.666 1.00 86.16 7 A 1 ATOM 59 N N . ALA A 1 8 ? -3.295 1.357 -2.382 1.00 96.61 8 A 1 ATOM 60 C CA . ALA A 1 8 ? -2.600 2.308 -3.253 1.00 96.68 8 A 1 ATOM 61 C C . ALA A 1 8 ? -1.168 2.524 -2.775 1.00 97.14 8 A 1 ATOM 62 O O . ALA A 1 8 ? -0.233 2.535 -3.569 1.00 96.57 8 A 1 ATOM 63 C CB . ALA A 1 8 ? -3.356 3.628 -3.256 1.00 96.24 8 A 1 ATOM 64 N N . LEU A 1 9 ? -1.008 2.696 -1.482 1.00 96.35 9 A 1 ATOM 65 C CA . LEU A 1 9 ? 0.325 2.898 -0.906 1.00 96.22 9 A 1 ATOM 66 C C . LEU A 1 9 ? 1.189 1.662 -1.114 1.00 96.85 9 A 1 ATOM 67 O O . LEU A 1 9 ? 2.363 1.763 -1.461 1.00 96.57 9 A 1 ATOM 68 C CB . LEU A 1 9 ? 0.189 3.178 0.585 1.00 95.75 9 A 1 ATOM 69 C CG . LEU A 1 9 ? 1.550 3.344 1.247 1.00 91.81 9 A 1 ATOM 70 C CD1 . LEU A 1 9 ? 1.779 4.807 1.601 1.00 88.98 9 A 1 ATOM 71 C CD2 . LEU A 1 9 ? 1.626 2.489 2.500 1.00 88.59 9 A 1 ATOM 72 N N . PHE A 1 10 ? 0.609 0.497 -0.889 1.00 95.26 10 A 1 ATOM 73 C CA . PHE A 1 10 ? 1.346 -0.757 -1.057 1.00 95.14 10 A 1 ATOM 74 C C . PHE A 1 10 ? 1.728 -0.962 -2.513 1.00 96.06 10 A 1 ATOM 75 O O . PHE A 1 10 ? 2.817 -1.447 -2.810 1.00 95.60 10 A 1 ATOM 76 C CB . PHE A 1 10 ? 0.472 -1.912 -0.587 1.00 94.72 10 A 1 ATOM 77 C CG . PHE A 1 10 ? 0.664 -2.184 0.880 1.00 92.47 10 A 1 ATOM 78 C CD1 . PHE A 1 10 ? 0.430 -1.199 1.816 1.00 89.33 10 A 1 ATOM 79 C CD2 . PHE A 1 10 ? 1.094 -3.436 1.304 1.00 89.34 10 A 1 ATOM 80 C CE1 . PHE A 1 10 ? 0.624 -1.450 3.163 1.00 88.37 10 A 1 ATOM 81 C CE2 . PHE A 1 10 ? 1.282 -3.692 2.650 1.00 88.11 10 A 1 ATOM 82 C CZ . PHE A 1 10 ? 1.046 -2.698 3.584 1.00 87.65 10 A 1 ATOM 83 N N . LEU A 1 11 ? 0.838 -0.594 -3.398 1.00 96.15 11 A 1 ATOM 84 C CA . LEU A 1 11 ? 1.098 -0.743 -4.830 1.00 96.32 11 A 1 ATOM 85 C C . LEU A 1 11 ? 2.293 0.110 -5.240 1.00 96.79 11 A 1 ATOM 86 O O . LEU A 1 11 ? 3.170 -0.338 -5.978 1.00 96.50 11 A 1 ATOM 87 C CB . LEU A 1 11 ? -0.149 -0.328 -5.608 1.00 96.22 11 A 1 ATOM 88 C CG . LEU A 1 11 ? -0.312 -1.131 -6.894 1.00 94.12 11 A 1 ATOM 89 C CD1 . LEU A 1 11 ? -1.728 -0.974 -7.423 1.00 91.39 11 A 1 ATOM 90 C CD2 . LEU A 1 11 ? 0.676 -0.665 -7.942 1.00 90.65 11 A 1 ATOM 91 N N . LEU A 1 12 ? 2.327 1.329 -4.759 1.00 96.65 12 A 1 ATOM 92 C CA . LEU A 1 12 ? 3.431 2.237 -5.086 1.00 96.25 12 A 1 ATOM 93 C C . LEU A 1 12 ? 4.685 1.872 -4.305 1.00 96.62 12 A 1 ATOM 94 O O . LEU A 1 12 ? 5.795 1.953 -4.828 1.00 95.61 12 A 1 ATOM 95 C CB . LEU A 1 12 ? 3.005 3.663 -4.753 1.00 95.73 12 A 1 ATOM 96 C CG . LEU A 1 12 ? 2.033 4.225 -5.783 1.00 92.18 12 A 1 ATOM 97 C CD1 . LEU A 1 12 ? 1.320 5.447 -5.219 1.00 88.82 12 A 1 ATOM 98 C CD2 . LEU A 1 12 ? 2.787 4.607 -7.048 1.00 88.21 12 A 1 ATOM 99 N N . GLY A 1 13 ? 4.497 1.481 -3.056 1.00 96.58 13 A 1 ATOM 100 C CA . GLY A 1 13 ? 5.635 1.103 -2.225 1.00 96.13 13 A 1 ATOM 101 C C . GLY A 1 13 ? 6.219 -0.232 -2.628 1.00 96.79 13 A 1 ATOM 102 O O . GLY A 1 13 ? 7.430 -0.375 -2.777 1.00 96.01 13 A 1 ATOM 103 N N . ALA A 1 14 ? 5.366 -1.223 -2.809 1.00 96.60 14 A 1 ATOM 104 C CA . ALA A 1 14 ? 5.816 -2.560 -3.197 1.00 96.26 14 A 1 ATOM 105 C C . ALA A 1 14 ? 6.404 -2.551 -4.601 1.00 96.61 14 A 1 ATOM 106 O O . ALA A 1 14 ? 7.446 -3.152 -4.848 1.00 95.11 14 A 1 ATOM 107 C CB . ALA A 1 14 ? 4.642 -3.527 -3.131 1.00 94.97 14 A 1 ATOM 108 N N . ALA A 1 15 ? 5.733 -1.886 -5.518 1.00 96.63 15 A 1 ATOM 109 C CA . ALA A 1 15 ? 6.210 -1.804 -6.899 1.00 96.16 15 A 1 ATOM 110 C C . ALA A 1 15 ? 7.469 -0.954 -6.992 1.00 96.05 15 A 1 ATOM 111 O O . ALA A 1 15 ? 8.381 -1.255 -7.758 1.00 93.93 15 A 1 ATOM 112 C CB . ALA A 1 15 ? 5.118 -1.219 -7.783 1.00 95.11 15 A 1 ATOM 113 N N . LYS A 1 16 ? 7.512 0.102 -6.216 1.00 94.93 16 A 1 ATOM 114 C CA . LYS A 1 16 ? 8.670 1.005 -6.230 1.00 93.15 16 A 1 ATOM 115 C C . LYS A 1 16 ? 9.493 0.823 -4.963 1.00 90.83 16 A 1 ATOM 116 O O . LYS A 1 16 ? 9.174 1.379 -3.921 1.00 87.01 16 A 1 ATOM 117 C CB . LYS A 1 16 ? 8.165 2.439 -6.334 1.00 89.97 16 A 1 ATOM 118 C CG . LYS A 1 16 ? 9.317 3.384 -6.557 1.00 83.81 16 A 1 ATOM 119 C CD . LYS A 1 16 ? 8.811 4.780 -6.840 1.00 80.98 16 A 1 ATOM 120 C CE . LYS A 1 16 ? 9.968 5.711 -7.128 1.00 76.28 16 A 1 ATOM 121 N NZ . LYS A 1 16 ? 9.469 7.071 -7.391 1.00 70.34 16 A 1 ATOM 122 N N . ALA A 1 17 ? 10.539 0.052 -5.062 1.00 94.50 17 A 1 ATOM 123 C CA . ALA A 1 17 ? 11.407 -0.196 -3.908 1.00 92.50 17 A 1 ATOM 124 C C . ALA A 1 17 ? 12.154 1.082 -3.536 1.00 90.40 17 A 1 ATOM 125 O O . ALA A 1 17 ? 12.065 1.506 -2.371 1.00 84.04 17 A 1 ATOM 126 C CB . ALA A 1 17 ? 12.392 -1.308 -4.238 1.00 88.40 17 A 1 ATOM 127 O OXT . ALA A 1 17 ? 12.811 1.651 -4.418 1.00 80.08 17 A 1 #