# 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_spkb28662 # _entry.id spkb28662 # 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 H8 N2 O3" 132.118 ASN y ASPARAGINE C([C@@H](C(=O)O)N)C(=O)N ? "L-PEPTIDE LINKING" "C5 H9 N O4" 147.129 GLU y "GLUTAMIC ACID" C(CC(=O)O)[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C6 H10 N3 O2" 156.162 HIS y HISTIDINE c1c([nH+]c[nH]1)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" "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" "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" "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 GLU 2 1 n VAL 3 1 n MET 4 1 n SER 5 1 n HIS 6 1 n LEU 7 1 n VAL 8 1 n HIS 9 1 n TRP 10 1 n VAL 11 1 n PHE 12 1 n LEU 13 1 n ALA 14 1 n VAL 15 1 n TYR 16 1 n MET 17 1 n TYR 18 1 n GLU 19 1 n LEU 20 1 n ASN 21 1 n ALA 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 13:46:45)" _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 91.59 _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 83.28 1 1 A GLU 2 2 80.99 1 2 A VAL 3 2 90.78 1 3 A MET 4 2 87.51 1 4 A SER 5 2 92.42 1 5 A HIS 6 2 89.62 1 6 A LEU 7 2 93.92 1 7 A VAL 8 2 95.39 1 8 A HIS 9 2 92.14 1 9 A TRP 10 2 92.57 1 10 A VAL 11 2 96.21 1 11 A PHE 12 2 91.67 1 12 A LEU 13 2 94.87 1 13 A ALA 14 2 96.98 1 14 A VAL 15 2 96.55 1 15 A TYR 16 2 93.87 1 16 A MET 17 2 91.78 1 17 A TYR 18 2 93.94 1 18 A GLU 19 2 89.92 1 19 A LEU 20 2 93.59 1 20 A ASN 21 2 90.31 1 21 A ALA 22 2 88.42 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 GLU . 2 A 2 A 3 1 n VAL . 3 A 3 A 4 1 n MET . 4 A 4 A 5 1 n SER . 5 A 5 A 6 1 n HIS . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n HIS . 9 A 9 A 10 1 n TRP . 10 A 10 A 11 1 n VAL . 11 A 11 A 12 1 n PHE . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n VAL . 15 A 15 A 16 1 n TYR . 16 A 16 A 17 1 n MET . 17 A 17 A 18 1 n TYR . 18 A 18 A 19 1 n GLU . 19 A 19 A 20 1 n LEU . 20 A 20 A 21 1 n ASN . 21 A 21 A 22 1 n ALA . 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 ? -17.071 -1.462 -4.056 1.00 90.08 1 A 1 ATOM 2 C CA . MET A 1 1 ? -15.754 -2.014 -3.707 1.00 92.48 1 A 1 ATOM 3 C C . MET A 1 1 ? -14.774 -0.903 -3.326 1.00 93.00 1 A 1 ATOM 4 O O . MET A 1 1 ? -13.572 -1.026 -3.504 1.00 89.88 1 A 1 ATOM 5 C CB . MET A 1 1 ? -15.192 -2.826 -4.877 1.00 87.75 1 A 1 ATOM 6 C CG . MET A 1 1 ? -13.947 -3.621 -4.503 1.00 78.66 1 A 1 ATOM 7 S SD . MET A 1 1 ? -13.284 -4.564 -5.883 1.00 70.37 1 A 1 ATOM 8 C CE . MET A 1 1 ? -12.644 -3.245 -6.907 1.00 64.05 1 A 1 ATOM 9 N N . GLU A 1 2 ? -15.289 0.191 -2.815 1.00 89.07 2 A 1 ATOM 10 C CA . GLU A 1 2 ? -14.455 1.334 -2.450 1.00 91.24 2 A 1 ATOM 11 C C . GLU A 1 2 ? -13.656 1.069 -1.175 1.00 92.38 2 A 1 ATOM 12 O O . GLU A 1 2 ? -12.494 1.460 -1.064 1.00 89.83 2 A 1 ATOM 13 C CB . GLU A 1 2 ? -15.324 2.577 -2.274 1.00 86.58 2 A 1 ATOM 14 C CG . GLU A 1 2 ? -15.807 3.190 -3.586 1.00 75.78 2 A 1 ATOM 15 C CD . GLU A 1 2 ? -16.923 2.385 -4.229 1.00 71.48 2 A 1 ATOM 16 O OE1 . GLU A 1 2 ? -17.132 1.223 -3.860 1.00 64.65 2 A 1 ATOM 17 O OE2 . GLU A 1 2 ? -17.586 2.931 -5.119 1.00 67.86 2 A 1 ATOM 18 N N . VAL A 1 3 ? -14.282 0.408 -0.202 1.00 92.40 3 A 1 ATOM 19 C CA . VAL A 1 3 ? -13.626 0.118 1.072 1.00 94.06 3 A 1 ATOM 20 C C . VAL A 1 3 ? -12.450 -0.834 0.879 1.00 95.37 3 A 1 ATOM 21 O O . VAL A 1 3 ? -11.380 -0.647 1.465 1.00 94.33 3 A 1 ATOM 22 C CB . VAL A 1 3 ? -14.617 -0.477 2.090 1.00 91.60 3 A 1 ATOM 23 C CG1 . VAL A 1 3 ? -13.910 -0.773 3.402 1.00 83.87 3 A 1 ATOM 24 C CG2 . VAL A 1 3 ? -15.780 0.476 2.317 1.00 83.84 3 A 1 ATOM 25 N N . MET A 1 4 ? -12.640 -1.857 0.060 1.00 93.28 4 A 1 ATOM 26 C CA . MET A 1 4 ? -11.586 -2.838 -0.188 1.00 94.71 4 A 1 ATOM 27 C C . MET A 1 4 ? -10.359 -2.180 -0.814 1.00 95.01 4 A 1 ATOM 28 O O . MET A 1 4 ? -9.227 -2.471 -0.427 1.00 95.00 4 A 1 ATOM 29 C CB . MET A 1 4 ? -12.100 -3.957 -1.099 1.00 93.54 4 A 1 ATOM 30 C CG . MET A 1 4 ? -13.094 -4.869 -0.398 1.00 84.94 4 A 1 ATOM 31 S SD . MET A 1 4 ? -12.310 -5.798 0.919 1.00 75.91 4 A 1 ATOM 32 C CE . MET A 1 4 ? -13.702 -6.756 1.507 1.00 67.68 4 A 1 ATOM 33 N N . SER A 1 5 ? -10.564 -1.289 -1.750 1.00 93.62 5 A 1 ATOM 34 C CA . SER A 1 5 ? -9.463 -0.591 -2.404 1.00 95.08 5 A 1 ATOM 35 C C . SER A 1 5 ? -8.659 0.231 -1.401 1.00 95.89 5 A 1 ATOM 36 O O . SER A 1 5 ? -7.434 0.296 -1.475 1.00 95.31 5 A 1 ATOM 37 C CB . SER A 1 5 ? -9.999 0.314 -3.503 1.00 92.94 5 A 1 ATOM 38 O OG . SER A 1 5 ? -10.621 -0.457 -4.511 1.00 81.69 5 A 1 ATOM 39 N N . HIS A 1 6 ? -9.349 0.851 -0.454 1.00 94.99 6 A 1 ATOM 40 C CA . HIS A 1 6 ? -8.691 1.654 0.574 1.00 96.04 6 A 1 ATOM 41 C C . HIS A 1 6 ? -7.820 0.778 1.470 1.00 97.01 6 A 1 ATOM 42 O O . HIS A 1 6 ? -6.692 1.145 1.806 1.00 96.26 6 A 1 ATOM 43 C CB . HIS A 1 6 ? -9.738 2.391 1.412 1.00 94.86 6 A 1 ATOM 44 C CG . HIS A 1 6 ? -9.125 3.362 2.380 1.00 90.08 6 A 1 ATOM 45 N ND1 . HIS A 1 6 ? -8.566 4.557 1.998 1.00 80.85 6 A 1 ATOM 46 C CD2 . HIS A 1 6 ? -8.997 3.291 3.725 1.00 81.09 6 A 1 ATOM 47 C CE1 . HIS A 1 6 ? -8.114 5.183 3.071 1.00 81.89 6 A 1 ATOM 48 N NE2 . HIS A 1 6 ? -8.361 4.444 4.141 1.00 83.10 6 A 1 ATOM 49 N N . LEU A 1 7 ? -8.330 -0.388 1.857 1.00 96.09 7 A 1 ATOM 50 C CA . LEU A 1 7 ? -7.583 -1.312 2.707 1.00 96.72 7 A 1 ATOM 51 C C . LEU A 1 7 ? -6.324 -1.803 1.998 1.00 97.20 7 A 1 ATOM 52 O O . LEU A 1 7 ? -5.249 -1.859 2.595 1.00 96.98 7 A 1 ATOM 53 C CB . LEU A 1 7 ? -8.460 -2.505 3.092 1.00 96.32 7 A 1 ATOM 54 C CG . LEU A 1 7 ? -9.629 -2.169 4.011 1.00 92.19 7 A 1 ATOM 55 C CD1 . LEU A 1 7 ? -10.526 -3.384 4.187 1.00 88.03 7 A 1 ATOM 56 C CD2 . LEU A 1 7 ? -9.133 -1.691 5.370 1.00 87.86 7 A 1 ATOM 57 N N . VAL A 1 8 ? -6.451 -2.151 0.735 1.00 96.68 8 A 1 ATOM 58 C CA . VAL A 1 8 ? -5.313 -2.619 -0.051 1.00 96.96 8 A 1 ATOM 59 C C . VAL A 1 8 ? -4.253 -1.525 -0.153 1.00 97.16 8 A 1 ATOM 60 O O . VAL A 1 8 ? -3.053 -1.787 -0.020 1.00 96.63 8 A 1 ATOM 61 C CB . VAL A 1 8 ? -5.760 -3.061 -1.453 1.00 96.05 8 A 1 ATOM 62 C CG1 . VAL A 1 8 ? -4.553 -3.419 -2.313 1.00 92.16 8 A 1 ATOM 63 C CG2 . VAL A 1 8 ? -6.698 -4.256 -1.354 1.00 92.10 8 A 1 ATOM 64 N N . HIS A 1 9 ? -4.691 -0.302 -0.384 1.00 96.87 9 A 1 ATOM 65 C CA . HIS A 1 9 ? -3.779 0.835 -0.482 1.00 97.23 9 A 1 ATOM 66 C C . HIS A 1 9 ? -2.993 1.020 0.811 1.00 97.47 9 A 1 ATOM 67 O O . HIS A 1 9 ? -1.778 1.229 0.787 1.00 96.96 9 A 1 ATOM 68 C CB . HIS A 1 9 ? -4.566 2.106 -0.803 1.00 96.62 9 A 1 ATOM 69 C CG . HIS A 1 9 ? -3.688 3.322 -0.881 1.00 92.89 9 A 1 ATOM 70 N ND1 . HIS A 1 9 ? -2.912 3.629 -1.976 1.00 83.99 9 A 1 ATOM 71 C CD2 . HIS A 1 9 ? -3.474 4.304 0.022 1.00 85.79 9 A 1 ATOM 72 C CE1 . HIS A 1 9 ? -2.252 4.751 -1.742 1.00 85.87 9 A 1 ATOM 73 N NE2 . HIS A 1 9 ? -2.569 5.191 -0.530 1.00 87.69 9 A 1 ATOM 74 N N . TRP A 1 10 ? -3.673 0.943 1.958 1.00 96.91 10 A 1 ATOM 75 C CA . TRP A 1 10 ? -3.019 1.098 3.254 1.00 97.24 10 A 1 ATOM 76 C C . TRP A 1 10 ? -2.002 -0.011 3.509 1.00 97.58 10 A 1 ATOM 77 O O . TRP A 1 10 ? -0.907 0.247 4.011 1.00 97.06 10 A 1 ATOM 78 C CB . TRP A 1 10 ? -4.065 1.125 4.375 1.00 96.84 10 A 1 ATOM 79 C CG . TRP A 1 10 ? -4.361 2.507 4.858 1.00 94.40 10 A 1 ATOM 80 C CD1 . TRP A 1 10 ? -5.463 3.246 4.593 1.00 91.22 10 A 1 ATOM 81 C CD2 . TRP A 1 10 ? -3.529 3.327 5.692 1.00 92.58 10 A 1 ATOM 82 N NE1 . TRP A 1 10 ? -5.371 4.472 5.206 1.00 89.55 10 A 1 ATOM 83 C CE2 . TRP A 1 10 ? -4.195 4.558 5.893 1.00 91.95 10 A 1 ATOM 84 C CE3 . TRP A 1 10 ? -2.281 3.147 6.293 1.00 88.55 10 A 1 ATOM 85 C CZ2 . TRP A 1 10 ? -3.647 5.583 6.665 1.00 89.15 10 A 1 ATOM 86 C CZ3 . TRP A 1 10 ? -1.735 4.165 7.065 1.00 86.86 10 A 1 ATOM 87 C CH2 . TRP A 1 10 ? -2.418 5.372 7.245 1.00 86.03 10 A 1 ATOM 88 N N . VAL A 1 11 ? -2.350 -1.241 3.156 1.00 97.11 11 A 1 ATOM 89 C CA . VAL A 1 11 ? -1.447 -2.372 3.355 1.00 97.26 11 A 1 ATOM 90 C C . VAL A 1 11 ? -0.177 -2.193 2.531 1.00 97.34 11 A 1 ATOM 91 O O . VAL A 1 11 ? 0.933 -2.338 3.049 1.00 96.57 11 A 1 ATOM 92 C CB . VAL A 1 11 ? -2.130 -3.700 2.989 1.00 96.80 11 A 1 ATOM 93 C CG1 . VAL A 1 11 ? -1.132 -4.854 3.056 1.00 94.22 11 A 1 ATOM 94 C CG2 . VAL A 1 11 ? -3.289 -3.976 3.940 1.00 94.17 11 A 1 ATOM 95 N N . PHE A 1 12 ? -0.325 -1.876 1.259 1.00 96.96 12 A 1 ATOM 96 C CA . PHE A 1 12 ? 0.834 -1.678 0.396 1.00 96.71 12 A 1 ATOM 97 C C . PHE A 1 12 ? 1.665 -0.483 0.848 1.00 96.72 12 A 1 ATOM 98 O O . PHE A 1 12 ? 2.895 -0.529 0.820 1.00 96.21 12 A 1 ATOM 99 C CB . PHE A 1 12 ? 0.390 -1.482 -1.055 1.00 96.06 12 A 1 ATOM 100 C CG . PHE A 1 12 ? 0.171 -2.782 -1.786 1.00 91.45 12 A 1 ATOM 101 C CD1 . PHE A 1 12 ? 1.246 -3.591 -2.108 1.00 87.73 12 A 1 ATOM 102 C CD2 . PHE A 1 12 ? -1.105 -3.180 -2.156 1.00 88.33 12 A 1 ATOM 103 C CE1 . PHE A 1 12 ? 1.054 -4.786 -2.783 1.00 86.60 12 A 1 ATOM 104 C CE2 . PHE A 1 12 ? -1.302 -4.378 -2.829 1.00 86.29 12 A 1 ATOM 105 C CZ . PHE A 1 12 ? -0.221 -5.180 -3.144 1.00 85.31 12 A 1 ATOM 106 N N . LEU A 1 13 ? 1.009 0.578 1.275 1.00 97.46 13 A 1 ATOM 107 C CA . LEU A 1 13 ? 1.702 1.771 1.746 1.00 97.22 13 A 1 ATOM 108 C C . LEU A 1 13 ? 2.539 1.452 2.982 1.00 97.32 13 A 1 ATOM 109 O O . LEU A 1 13 ? 3.695 1.865 3.081 1.00 97.07 13 A 1 ATOM 110 C CB . LEU A 1 13 ? 0.692 2.875 2.072 1.00 96.77 13 A 1 ATOM 111 C CG . LEU A 1 13 ? 1.328 4.200 2.498 1.00 92.75 13 A 1 ATOM 112 C CD1 . LEU A 1 13 ? 2.131 4.809 1.358 1.00 90.17 13 A 1 ATOM 113 C CD2 . LEU A 1 13 ? 0.252 5.169 2.962 1.00 90.23 13 A 1 ATOM 114 N N . ALA A 1 14 ? 1.967 0.719 3.928 1.00 97.13 14 A 1 ATOM 115 C CA . ALA A 1 14 ? 2.664 0.358 5.157 1.00 97.16 14 A 1 ATOM 116 C C . ALA A 1 14 ? 3.871 -0.529 4.866 1.00 97.23 14 A 1 ATOM 117 O O . ALA A 1 14 ? 4.954 -0.312 5.410 1.00 96.49 14 A 1 ATOM 118 C CB . ALA A 1 14 ? 1.707 -0.356 6.107 1.00 96.91 14 A 1 ATOM 119 N N . VAL A 1 15 ? 3.693 -1.522 4.012 1.00 97.54 15 A 1 ATOM 120 C CA . VAL A 1 15 ? 4.781 -2.427 3.651 1.00 97.37 15 A 1 ATOM 121 C C . VAL A 1 15 ? 5.883 -1.673 2.914 1.00 97.43 15 A 1 ATOM 122 O O . VAL A 1 15 ? 7.072 -1.875 3.176 1.00 96.80 15 A 1 ATOM 123 C CB . VAL A 1 15 ? 4.265 -3.585 2.783 1.00 96.86 15 A 1 ATOM 124 C CG1 . VAL A 1 15 ? 5.422 -4.455 2.304 1.00 94.91 15 A 1 ATOM 125 C CG2 . VAL A 1 15 ? 3.272 -4.430 3.570 1.00 94.97 15 A 1 ATOM 126 N N . TYR A 1 16 ? 5.498 -0.808 1.995 1.00 97.15 16 A 1 ATOM 127 C CA . TYR A 1 16 ? 6.450 -0.025 1.217 1.00 97.17 16 A 1 ATOM 128 C C . TYR A 1 16 ? 7.288 0.882 2.116 1.00 97.33 16 A 1 ATOM 129 O O . TYR A 1 16 ? 8.513 0.939 1.995 1.00 97.07 16 A 1 ATOM 130 C CB . TYR A 1 16 ? 5.693 0.810 0.181 1.00 97.01 16 A 1 ATOM 131 C CG . TYR A 1 16 ? 6.613 1.574 -0.754 1.00 95.47 16 A 1 ATOM 132 C CD1 . TYR A 1 16 ? 7.348 0.907 -1.728 1.00 91.69 16 A 1 ATOM 133 C CD2 . TYR A 1 16 ? 6.726 2.954 -0.666 1.00 91.93 16 A 1 ATOM 134 C CE1 . TYR A 1 16 ? 8.182 1.604 -2.591 1.00 90.12 16 A 1 ATOM 135 C CE2 . TYR A 1 16 ? 7.563 3.660 -1.525 1.00 91.08 16 A 1 ATOM 136 C CZ . TYR A 1 16 ? 8.287 2.980 -2.487 1.00 90.78 16 A 1 ATOM 137 O OH . TYR A 1 16 ? 9.113 3.670 -3.336 1.00 89.62 16 A 1 ATOM 138 N N . MET A 1 17 ? 6.631 1.593 3.031 1.00 96.89 17 A 1 ATOM 139 C CA . MET A 1 17 ? 7.324 2.484 3.956 1.00 96.74 17 A 1 ATOM 140 C C . MET A 1 17 ? 8.264 1.704 4.869 1.00 96.88 17 A 1 ATOM 141 O O . MET A 1 17 ? 9.392 2.121 5.116 1.00 96.41 17 A 1 ATOM 142 C CB . MET A 1 17 ? 6.311 3.261 4.799 1.00 96.27 17 A 1 ATOM 143 C CG . MET A 1 17 ? 5.554 4.316 3.999 1.00 92.01 17 A 1 ATOM 144 S SD . MET A 1 17 ? 6.624 5.656 3.481 1.00 83.62 17 A 1 ATOM 145 C CE . MET A 1 17 ? 5.430 6.730 2.687 1.00 75.45 17 A 1 ATOM 146 N N . TYR A 1 18 ? 7.801 0.578 5.376 1.00 97.01 18 A 1 ATOM 147 C CA . TYR A 1 18 ? 8.605 -0.253 6.268 1.00 97.11 18 A 1 ATOM 148 C C . TYR A 1 18 ? 9.842 -0.786 5.550 1.00 97.25 18 A 1 ATOM 149 O O . TYR A 1 18 ? 10.942 -0.789 6.104 1.00 96.83 18 A 1 ATOM 150 C CB . TYR A 1 18 ? 7.762 -1.416 6.796 1.00 96.88 18 A 1 ATOM 151 C CG . TYR A 1 18 ? 8.524 -2.282 7.773 1.00 95.20 18 A 1 ATOM 152 C CD1 . TYR A 1 18 ? 8.670 -1.892 9.099 1.00 91.83 18 A 1 ATOM 153 C CD2 . TYR A 1 18 ? 9.097 -3.478 7.362 1.00 92.45 18 A 1 ATOM 154 C CE1 . TYR A 1 18 ? 9.373 -2.679 9.997 1.00 90.83 18 A 1 ATOM 155 C CE2 . TYR A 1 18 ? 9.808 -4.270 8.254 1.00 91.76 18 A 1 ATOM 156 C CZ . TYR A 1 18 ? 9.941 -3.866 9.571 1.00 90.90 18 A 1 ATOM 157 O OH . TYR A 1 18 ? 10.639 -4.649 10.458 1.00 89.21 18 A 1 ATOM 158 N N . GLU A 1 19 ? 9.660 -1.231 4.320 1.00 97.19 19 A 1 ATOM 159 C CA . GLU A 1 19 ? 10.764 -1.784 3.539 1.00 97.23 19 A 1 ATOM 160 C C . GLU A 1 19 ? 11.841 -0.736 3.276 1.00 97.16 19 A 1 ATOM 161 O O . GLU A 1 19 ? 13.037 -1.020 3.396 1.00 96.01 19 A 1 ATOM 162 C CB . GLU A 1 19 ? 10.241 -2.346 2.216 1.00 96.89 19 A 1 ATOM 163 C CG . GLU A 1 19 ? 11.321 -3.050 1.408 1.00 88.97 19 A 1 ATOM 164 C CD . GLU A 1 19 ? 10.775 -3.664 0.133 1.00 81.80 19 A 1 ATOM 165 O OE1 . GLU A 1 19 ? 9.872 -3.070 -0.478 1.00 77.10 19 A 1 ATOM 166 O OE2 . GLU A 1 19 ? 11.265 -4.741 -0.258 1.00 76.93 19 A 1 ATOM 167 N N . LEU A 1 20 ? 11.437 0.467 2.912 1.00 97.19 20 A 1 ATOM 168 C CA . LEU A 1 20 ? 12.385 1.537 2.622 1.00 96.94 20 A 1 ATOM 169 C C . LEU A 1 20 ? 13.035 2.088 3.885 1.00 97.02 20 A 1 ATOM 170 O O . LEU A 1 20 ? 14.207 2.469 3.871 1.00 96.41 20 A 1 ATOM 171 C CB . LEU A 1 20 ? 11.682 2.672 1.874 1.00 96.24 20 A 1 ATOM 172 C CG . LEU A 1 20 ? 11.172 2.308 0.480 1.00 90.81 20 A 1 ATOM 173 C CD1 . LEU A 1 20 ? 10.446 3.501 -0.126 1.00 87.20 20 A 1 ATOM 174 C CD2 . LEU A 1 20 ? 12.319 1.880 -0.428 1.00 86.90 20 A 1 ATOM 175 N N . ASN A 1 21 ? 12.281 2.151 4.967 1.00 95.57 21 A 1 ATOM 176 C CA . ASN A 1 21 ? 12.767 2.706 6.230 1.00 95.82 21 A 1 ATOM 177 C C . ASN A 1 21 ? 13.402 1.648 7.131 1.00 95.47 21 A 1 ATOM 178 O O . ASN A 1 21 ? 13.877 1.961 8.222 1.00 93.09 21 A 1 ATOM 179 C CB . ASN A 1 21 ? 11.613 3.389 6.973 1.00 94.71 21 A 1 ATOM 180 C CG . ASN A 1 21 ? 12.115 4.282 8.083 1.00 88.34 21 A 1 ATOM 181 O OD1 . ASN A 1 21 ? 12.893 5.198 7.862 1.00 80.27 21 A 1 ATOM 182 N ND2 . ASN A 1 21 ? 11.670 4.025 9.301 1.00 79.18 21 A 1 ATOM 183 N N . ALA A 1 22 ? 13.417 0.402 6.695 1.00 94.31 22 A 1 ATOM 184 C CA . ALA A 1 22 ? 13.970 -0.687 7.499 1.00 92.99 22 A 1 ATOM 185 C C . ALA A 1 22 ? 15.490 -0.535 7.643 1.00 89.43 22 A 1 ATOM 186 O O . ALA A 1 22 ? 16.190 -0.499 6.632 1.00 84.25 22 A 1 ATOM 187 C CB . ALA A 1 22 ? 13.623 -2.034 6.885 1.00 89.57 22 A 1 ATOM 188 O OXT . ALA A 1 22 ? 15.979 -0.462 8.777 1.00 79.97 22 A 1 #