# 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_spkb32961 # _entry.id spkb32961 # 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" "C4 H7 N O4" 133.103 ASP y "ASPARTIC ACID" C([C@@H](C(=O)O)N)C(=O)O ? "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" "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" "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 ALA 2 1 n ILE 3 1 n LYS 4 1 n LEU 5 1 n ILE 6 1 n ALA 7 1 n LEU 8 1 n VAL 9 1 n ILE 10 1 n THR 11 1 n LEU 12 1 n CYS 13 1 n VAL 14 1 n ALA 15 1 n SER 16 1 n TRP 17 1 n ASP 18 1 n VAL 19 1 n ALA 20 1 n GLN 21 1 n GLY 22 # _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 @ 2025-07-11 20:27:36)" _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 95.60 _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 88.80 1 1 A ALA 2 2 98.13 1 2 A ILE 3 2 95.72 1 3 A LYS 4 2 93.07 1 4 A LEU 5 2 95.75 1 5 A ILE 6 2 97.55 1 6 A ALA 7 2 98.75 1 7 A LEU 8 2 97.15 1 8 A VAL 9 2 98.36 1 9 A ILE 10 2 97.43 1 10 A THR 11 2 97.10 1 11 A LEU 12 2 96.54 1 12 A CYS 13 2 97.68 1 13 A VAL 14 2 98.07 1 14 A ALA 15 2 98.55 1 15 A SER 16 2 96.64 1 16 A TRP 17 2 94.13 1 17 A ASP 18 2 95.21 1 18 A VAL 19 2 96.92 1 19 A ALA 20 2 97.91 1 20 A GLN 21 2 90.64 1 21 A GLY 22 2 88.18 1 22 # _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 ALA . 2 A 2 A 3 1 n ILE . 3 A 3 A 4 1 n LYS . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n ILE . 6 A 6 A 7 1 n ALA . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n VAL . 9 A 9 A 10 1 n ILE . 10 A 10 A 11 1 n THR . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n CYS . 13 A 13 A 14 1 n VAL . 14 A 14 A 15 1 n ALA . 15 A 15 A 16 1 n SER . 16 A 16 A 17 1 n TRP . 17 A 17 A 18 1 n ASP . 18 A 18 A 19 1 n VAL . 19 A 19 A 20 1 n ALA . 20 A 20 A 21 1 n GLN . 21 A 21 A 22 1 n GLY . 22 A 22 # _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 ? 1.325 7.573 19.578 1.00 95.85 1 A 1 ATOM 2 C CA . MET A 1 1 ? 0.894 6.397 18.786 1.00 96.04 1 A 1 ATOM 3 C C . MET A 1 1 ? 1.166 6.657 17.308 1.00 96.68 1 A 1 ATOM 4 O O . MET A 1 1 ? 0.459 7.439 16.675 1.00 95.41 1 A 1 ATOM 5 C CB . MET A 1 1 ? -0.591 6.130 18.984 1.00 92.74 1 A 1 ATOM 6 C CG . MET A 1 1 ? -0.922 5.768 20.431 1.00 83.53 1 A 1 ATOM 7 S SD . MET A 1 1 ? -0.704 7.169 21.545 1.00 80.40 1 A 1 ATOM 8 C CE . MET A 1 1 ? -1.170 6.422 23.094 1.00 69.77 1 A 1 ATOM 9 N N . ALA A 1 2 ? 2.180 6.008 16.776 1.00 98.07 2 A 1 ATOM 10 C CA . ALA A 1 2 ? 2.568 6.182 15.379 1.00 98.31 2 A 1 ATOM 11 C C . ALA A 1 2 ? 2.100 5.016 14.507 1.00 98.49 2 A 1 ATOM 12 O O . ALA A 1 2 ? 2.435 4.944 13.325 1.00 98.08 2 A 1 ATOM 13 C CB . ALA A 1 2 ? 4.080 6.328 15.289 1.00 97.72 2 A 1 ATOM 14 N N . ILE A 1 3 ? 1.341 4.088 15.101 1.00 98.16 3 A 1 ATOM 15 C CA . ILE A 1 3 ? 0.854 2.917 14.373 1.00 98.23 3 A 1 ATOM 16 C C . ILE A 1 3 ? 0.010 3.341 13.180 1.00 98.41 3 A 1 ATOM 17 O O . ILE A 1 3 ? 0.108 2.775 12.088 1.00 98.07 3 A 1 ATOM 18 C CB . ILE A 1 3 ? 0.033 2.005 15.298 1.00 97.77 3 A 1 ATOM 19 C CG1 . ILE A 1 3 ? 0.867 1.588 16.515 1.00 94.19 3 A 1 ATOM 20 C CG2 . ILE A 1 3 ? -0.440 0.774 14.525 1.00 93.71 3 A 1 ATOM 21 C CD1 . ILE A 1 3 ? 2.137 0.849 16.128 1.00 87.20 3 A 1 ATOM 22 N N . LYS A 1 4 ? -0.838 4.339 13.387 1.00 98.58 4 A 1 ATOM 23 C CA . LYS A 1 4 ? -1.707 4.827 12.316 1.00 98.64 4 A 1 ATOM 24 C C . LYS A 1 4 ? -0.873 5.380 11.168 1.00 98.73 4 A 1 ATOM 25 O O . LYS A 1 4 ? -1.194 5.170 10.001 1.00 98.65 4 A 1 ATOM 26 C CB . LYS A 1 4 ? -2.640 5.908 12.857 1.00 98.47 4 A 1 ATOM 27 C CG . LYS A 1 4 ? -3.638 5.355 13.853 1.00 93.02 4 A 1 ATOM 28 C CD . LYS A 1 4 ? -4.649 6.413 14.259 1.00 90.21 4 A 1 ATOM 29 C CE . LYS A 1 4 ? -4.005 7.498 15.104 1.00 83.83 4 A 1 ATOM 30 N NZ . LYS A 1 4 ? -5.018 8.470 15.582 1.00 77.48 4 A 1 ATOM 31 N N . LEU A 1 5 ? 0.207 6.078 11.497 1.00 98.59 5 A 1 ATOM 32 C CA . LEU A 1 5 ? 1.082 6.654 10.481 1.00 98.65 5 A 1 ATOM 33 C C . LEU A 1 5 ? 1.751 5.553 9.671 1.00 98.77 5 A 1 ATOM 34 O O . LEU A 1 5 ? 1.842 5.641 8.446 1.00 98.73 5 A 1 ATOM 35 C CB . LEU A 1 5 ? 2.146 7.529 11.148 1.00 98.52 5 A 1 ATOM 36 C CG . LEU A 1 5 ? 1.573 8.758 11.854 1.00 92.28 5 A 1 ATOM 37 C CD1 . LEU A 1 5 ? 2.678 9.497 12.601 1.00 89.47 5 A 1 ATOM 38 C CD2 . LEU A 1 5 ? 0.911 9.691 10.849 1.00 91.00 5 A 1 ATOM 39 N N . ILE A 1 6 ? 2.216 4.514 10.358 1.00 98.75 6 A 1 ATOM 40 C CA . ILE A 1 6 ? 2.869 3.391 9.692 1.00 98.73 6 A 1 ATOM 41 C C . ILE A 1 6 ? 1.888 2.713 8.740 1.00 98.79 6 A 1 ATOM 42 O O . ILE A 1 6 ? 2.229 2.402 7.596 1.00 98.73 6 A 1 ATOM 43 C CB . ILE A 1 6 ? 3.388 2.380 10.725 1.00 98.64 6 A 1 ATOM 44 C CG1 . ILE A 1 6 ? 4.457 3.030 11.609 1.00 97.29 6 A 1 ATOM 45 C CG2 . ILE A 1 6 ? 3.957 1.153 10.016 1.00 96.75 6 A 1 ATOM 46 C CD1 . ILE A 1 6 ? 4.813 2.190 12.822 1.00 92.68 6 A 1 ATOM 47 N N . ALA A 1 7 ? 0.674 2.474 9.223 1.00 98.80 7 A 1 ATOM 48 C CA . ALA A 1 7 ? -0.353 1.834 8.406 1.00 98.79 7 A 1 ATOM 49 C C . ALA A 1 7 ? -0.669 2.685 7.179 1.00 98.81 7 A 1 ATOM 50 O O . ALA A 1 7 ? -0.869 2.162 6.082 1.00 98.67 7 A 1 ATOM 51 C CB . ALA A 1 7 ? -1.614 1.627 9.239 1.00 98.67 7 A 1 ATOM 52 N N . LEU A 1 8 ? -0.714 3.991 7.370 1.00 98.76 8 A 1 ATOM 53 C CA . LEU A 1 8 ? -1.000 4.913 6.274 1.00 98.75 8 A 1 ATOM 54 C C . LEU A 1 8 ? 0.089 4.835 5.209 1.00 98.81 8 A 1 ATOM 55 O O . LEU A 1 8 ? -0.202 4.803 4.013 1.00 98.72 8 A 1 ATOM 56 C CB . LEU A 1 8 ? -1.098 6.342 6.814 1.00 98.65 8 A 1 ATOM 57 C CG . LEU A 1 8 ? -1.455 7.371 5.738 1.00 96.38 8 A 1 ATOM 58 C CD1 . LEU A 1 8 ? -2.860 7.122 5.199 1.00 93.32 8 A 1 ATOM 59 C CD2 . LEU A 1 8 ? -1.365 8.781 6.314 1.00 93.81 8 A 1 ATOM 60 N N . VAL A 1 9 ? 1.336 4.795 5.646 1.00 98.81 9 A 1 ATOM 61 C CA . VAL A 1 9 ? 2.467 4.713 4.719 1.00 98.81 9 A 1 ATOM 62 C C . VAL A 1 9 ? 2.409 3.419 3.919 1.00 98.83 9 A 1 ATOM 63 O O . VAL A 1 9 ? 2.611 3.417 2.700 1.00 98.71 9 A 1 ATOM 64 C CB . VAL A 1 9 ? 3.800 4.804 5.479 1.00 98.67 9 A 1 ATOM 65 C CG1 . VAL A 1 9 ? 4.973 4.563 4.537 1.00 97.32 9 A 1 ATOM 66 C CG2 . VAL A 1 9 ? 3.934 6.169 6.139 1.00 97.40 9 A 1 ATOM 67 N N . ILE A 1 10 ? 2.144 2.318 4.604 1.00 98.75 10 A 1 ATOM 68 C CA . ILE A 1 10 ? 2.062 1.016 3.944 1.00 98.71 10 A 1 ATOM 69 C C . ILE A 1 10 ? 0.932 1.022 2.922 1.00 98.72 10 A 1 ATOM 70 O O . ILE A 1 10 ? 1.094 0.554 1.793 1.00 98.61 10 A 1 ATOM 71 C CB . ILE A 1 10 ? 1.831 -0.100 4.975 1.00 98.59 10 A 1 ATOM 72 C CG1 . ILE A 1 10 ? 3.031 -0.202 5.918 1.00 97.28 10 A 1 ATOM 73 C CG2 . ILE A 1 10 ? 1.601 -1.435 4.265 1.00 96.49 10 A 1 ATOM 74 C CD1 . ILE A 1 10 ? 2.762 -1.083 7.124 1.00 92.26 10 A 1 ATOM 75 N N . THR A 1 11 ? -0.216 1.542 3.322 1.00 98.79 11 A 1 ATOM 76 C CA . THR A 1 11 ? -1.374 1.595 2.432 1.00 98.75 11 A 1 ATOM 77 C C . THR A 1 11 ? -1.059 2.433 1.198 1.00 98.80 11 A 1 ATOM 78 O O . THR A 1 11 ? -1.393 2.055 0.071 1.00 98.60 11 A 1 ATOM 79 C CB . THR A 1 11 ? -2.579 2.202 3.161 1.00 98.52 11 A 1 ATOM 80 O OG1 . THR A 1 11 ? -2.871 1.439 4.324 1.00 94.16 11 A 1 ATOM 81 C CG2 . THR A 1 11 ? -3.805 2.207 2.248 1.00 92.11 11 A 1 ATOM 82 N N . LEU A 1 12 ? -0.414 3.569 1.407 1.00 98.77 12 A 1 ATOM 83 C CA . LEU A 1 12 ? -0.054 4.455 0.304 1.00 98.72 12 A 1 ATOM 84 C C . LEU A 1 12 ? 0.917 3.761 -0.642 1.00 98.74 12 A 1 ATOM 85 O O . LEU A 1 12 ? 0.784 3.863 -1.865 1.00 98.54 12 A 1 ATOM 86 C CB . LEU A 1 12 ? 0.579 5.734 0.853 1.00 98.60 12 A 1 ATOM 87 C CG . LEU A 1 12 ? 0.912 6.756 -0.233 1.00 95.03 12 A 1 ATOM 88 C CD1 . LEU A 1 12 ? -0.362 7.273 -0.889 1.00 91.27 12 A 1 ATOM 89 C CD2 . LEU A 1 12 ? 1.696 7.917 0.370 1.00 92.69 12 A 1 ATOM 90 N N . CYS A 1 13 ? 1.881 3.049 -0.084 1.00 98.69 13 A 1 ATOM 91 C CA . CYS A 1 13 ? 2.874 2.338 -0.884 1.00 98.64 13 A 1 ATOM 92 C C . CYS A 1 13 ? 2.207 1.258 -1.730 1.00 98.65 13 A 1 ATOM 93 O O . CYS A 1 13 ? 2.490 1.127 -2.920 1.00 98.23 13 A 1 ATOM 94 C CB . CYS A 1 13 ? 3.923 1.709 0.032 1.00 98.43 13 A 1 ATOM 95 S SG . CYS A 1 13 ? 5.235 0.933 -0.917 1.00 93.41 13 A 1 ATOM 96 N N . VAL A 1 14 ? 1.325 0.482 -1.115 1.00 98.70 14 A 1 ATOM 97 C CA . VAL A 1 14 ? 0.620 -0.586 -1.824 1.00 98.62 14 A 1 ATOM 98 C C . VAL A 1 14 ? -0.257 -0.004 -2.924 1.00 98.61 14 A 1 ATOM 99 O O . VAL A 1 14 ? -0.299 -0.523 -4.040 1.00 98.33 14 A 1 ATOM 100 C CB . VAL A 1 14 ? -0.241 -1.404 -0.854 1.00 98.32 14 A 1 ATOM 101 C CG1 . VAL A 1 14 ? -1.078 -2.423 -1.614 1.00 96.72 14 A 1 ATOM 102 C CG2 . VAL A 1 14 ? 0.642 -2.101 0.164 1.00 97.22 14 A 1 ATOM 103 N N . ALA A 1 15 ? -0.976 1.066 -2.606 1.00 98.71 15 A 1 ATOM 104 C CA . ALA A 1 15 ? -1.859 1.704 -3.583 1.00 98.64 15 A 1 ATOM 105 C C . ALA A 1 15 ? -1.055 2.228 -4.767 1.00 98.64 15 A 1 ATOM 106 O O . ALA A 1 15 ? -1.446 2.052 -5.921 1.00 98.34 15 A 1 ATOM 107 C CB . ALA A 1 15 ? -2.623 2.846 -2.921 1.00 98.44 15 A 1 ATOM 108 N N . SER A 1 16 ? 0.072 2.863 -4.485 1.00 98.65 16 A 1 ATOM 109 C CA . SER A 1 16 ? 0.931 3.404 -5.536 1.00 98.55 16 A 1 ATOM 110 C C . SER A 1 16 ? 1.471 2.280 -6.409 1.00 98.57 16 A 1 ATOM 111 O O . SER A 1 16 ? 1.512 2.394 -7.636 1.00 97.99 16 A 1 ATOM 112 C CB . SER A 1 16 ? 2.090 4.182 -4.924 1.00 98.09 16 A 1 ATOM 113 O OG . SER A 1 16 ? 2.886 4.734 -5.948 1.00 87.97 16 A 1 ATOM 114 N N . TRP A 1 17 ? 1.887 1.182 -5.774 1.00 98.38 17 A 1 ATOM 115 C CA . TRP A 1 17 ? 2.410 0.031 -6.504 1.00 98.31 17 A 1 ATOM 116 C C . TRP A 1 17 ? 1.325 -0.581 -7.382 1.00 98.46 17 A 1 ATOM 117 O O . TRP A 1 17 ? 1.579 -0.950 -8.528 1.00 98.20 17 A 1 ATOM 118 C CB . TRP A 1 17 ? 2.935 -1.012 -5.522 1.00 97.97 17 A 1 ATOM 119 C CG . TRP A 1 17 ? 3.474 -2.221 -6.214 1.00 96.31 17 A 1 ATOM 120 C CD1 . TRP A 1 17 ? 2.849 -3.420 -6.351 1.00 91.98 17 A 1 ATOM 121 C CD2 . TRP A 1 17 ? 4.732 -2.341 -6.896 1.00 94.48 17 A 1 ATOM 122 N NE1 . TRP A 1 17 ? 3.640 -4.283 -7.073 1.00 92.33 17 A 1 ATOM 123 C CE2 . TRP A 1 17 ? 4.805 -3.653 -7.423 1.00 94.52 17 A 1 ATOM 124 C CE3 . TRP A 1 17 ? 5.805 -1.465 -7.115 1.00 91.57 17 A 1 ATOM 125 C CZ2 . TRP A 1 17 ? 5.913 -4.096 -8.149 1.00 91.61 17 A 1 ATOM 126 C CZ3 . TRP A 1 17 ? 6.905 -1.910 -7.838 1.00 86.65 17 A 1 ATOM 127 C CH2 . TRP A 1 17 ? 6.955 -3.212 -8.349 1.00 87.02 17 A 1 ATOM 128 N N . ASP A 1 18 ? 0.111 -0.684 -6.839 1.00 98.32 18 A 1 ATOM 129 C CA . ASP A 1 18 ? -1.012 -1.253 -7.580 1.00 98.29 18 A 1 ATOM 130 C C . ASP A 1 18 ? -1.299 -0.420 -8.821 1.00 98.41 18 A 1 ATOM 131 O O . ASP A 1 18 ? -1.518 -0.954 -9.912 1.00 98.05 18 A 1 ATOM 132 C CB . ASP A 1 18 ? -2.253 -1.301 -6.690 1.00 97.88 18 A 1 ATOM 133 C CG . ASP A 1 18 ? -3.343 -2.163 -7.304 1.00 93.61 18 A 1 ATOM 134 O OD1 . ASP A 1 18 ? -3.380 -2.311 -8.530 1.00 87.29 18 A 1 ATOM 135 O OD2 . ASP A 1 18 ? -4.172 -2.698 -6.542 1.00 89.86 18 A 1 ATOM 136 N N . VAL A 1 19 ? -1.293 0.900 -8.673 1.00 98.39 19 A 1 ATOM 137 C CA . VAL A 1 19 ? -1.545 1.801 -9.798 1.00 98.20 19 A 1 ATOM 138 C C . VAL A 1 19 ? -0.425 1.693 -10.826 1.00 98.25 19 A 1 ATOM 139 O O . VAL A 1 19 ? -0.675 1.692 -12.035 1.00 97.68 19 A 1 ATOM 140 C CB . VAL A 1 19 ? -1.675 3.254 -9.314 1.00 97.41 19 A 1 ATOM 141 C CG1 . VAL A 1 19 ? -1.814 4.198 -10.501 1.00 94.21 19 A 1 ATOM 142 C CG2 . VAL A 1 19 ? -2.879 3.391 -8.395 1.00 94.33 19 A 1 ATOM 143 N N . ALA A 1 20 ? 0.800 1.610 -10.348 1.00 98.34 20 A 1 ATOM 144 C CA . ALA A 1 20 ? 1.956 1.500 -11.234 1.00 98.19 20 A 1 ATOM 145 C C . ALA A 1 20 ? 1.909 0.195 -12.023 1.00 98.11 20 A 1 ATOM 146 O O . ALA A 1 20 ? 2.242 0.161 -13.209 1.00 97.26 20 A 1 ATOM 147 C CB . ALA A 1 20 ? 3.243 1.577 -10.424 1.00 97.66 20 A 1 ATOM 148 N N . GLN A 1 21 ? 1.491 -0.887 -11.364 1.00 97.83 21 A 1 ATOM 149 C CA . GLN A 1 21 ? 1.393 -2.195 -12.016 1.00 97.52 21 A 1 ATOM 150 C C . GLN A 1 21 ? 0.067 -2.312 -12.752 1.00 97.19 21 A 1 ATOM 151 O O . GLN A 1 21 ? -0.987 -2.449 -12.129 1.00 94.71 21 A 1 ATOM 152 C CB . GLN A 1 21 ? 1.517 -3.305 -10.973 1.00 96.45 21 A 1 ATOM 153 C CG . GLN A 1 21 ? 2.917 -3.384 -10.406 1.00 90.86 21 A 1 ATOM 154 C CD . GLN A 1 21 ? 3.884 -3.941 -11.440 1.00 85.65 21 A 1 ATOM 155 O OE1 . GLN A 1 21 ? 3.676 -5.017 -11.977 1.00 78.82 21 A 1 ATOM 156 N NE2 . GLN A 1 21 ? 4.944 -3.218 -11.727 1.00 76.77 21 A 1 ATOM 157 N N . GLY A 1 22 ? 0.115 -2.245 -14.074 1.00 94.65 22 A 1 ATOM 158 C CA . GLY A 1 22 ? -1.098 -2.340 -14.882 1.00 91.71 22 A 1 ATOM 159 C C . GLY A 1 22 ? -1.191 -3.669 -15.600 1.00 87.51 22 A 1 ATOM 160 O O . GLY A 1 22 ? -2.313 -4.075 -15.955 1.00 79.24 22 A 1 ATOM 161 O OXT . GLY A 1 22 ? -0.149 -4.265 -15.914 1.00 87.80 22 A 1 #