# 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_spkb27825 # _entry.id spkb27825 # 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" "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" "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" "C5 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)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" "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 ALA 3 1 n ALA 4 1 n CYS 5 1 n TRP 6 1 n TYR 7 1 n VAL 8 1 n LEU 9 1 n PHE 10 1 n LEU 11 1 n LEU 12 1 n GLN 13 1 n PRO 14 1 n THR 15 1 n VAL 16 1 n TYR 17 1 n LEU 18 1 n VAL 19 1 n THR 20 1 n CYS 21 # _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 @ 2025-07-12 00:45:18)" _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 86.87 _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 77.04 1 1 A GLN 2 2 73.92 1 2 A ALA 3 2 87.32 1 3 A ALA 4 2 90.59 1 4 A CYS 5 2 89.35 1 5 A TRP 6 2 85.98 1 6 A TYR 7 2 86.27 1 7 A VAL 8 2 90.85 1 8 A LEU 9 2 90.83 1 9 A PHE 10 2 89.81 1 10 A LEU 11 2 93.33 1 11 A LEU 12 2 94.06 1 12 A GLN 13 2 85.93 1 13 A PRO 14 2 92.51 1 14 A THR 15 2 88.45 1 15 A VAL 16 2 89.28 1 16 A TYR 17 2 83.47 1 17 A LEU 18 2 90.13 1 18 A VAL 19 2 87.42 1 19 A THR 20 2 84.52 1 20 A CYS 21 2 79.14 1 21 # _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 ALA . 3 A 3 A 4 1 n ALA . 4 A 4 A 5 1 n CYS . 5 A 5 A 6 1 n TRP . 6 A 6 A 7 1 n TYR . 7 A 7 A 8 1 n VAL . 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 GLN . 13 A 13 A 14 1 n PRO . 14 A 14 A 15 1 n THR . 15 A 15 A 16 1 n VAL . 16 A 16 A 17 1 n TYR . 17 A 17 A 18 1 n LEU . 18 A 18 A 19 1 n VAL . 19 A 19 A 20 1 n THR . 20 A 20 A 21 1 n CYS . 21 A 21 # _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 ? -6.020 12.171 -1.607 1.00 82.47 1 A 1 ATOM 2 C CA . MET A 1 1 ? -5.318 10.966 -1.133 1.00 82.08 1 A 1 ATOM 3 C C . MET A 1 1 ? -6.079 10.297 0.008 1.00 82.84 1 A 1 ATOM 4 O O . MET A 1 1 ? -6.783 10.952 0.772 1.00 79.49 1 A 1 ATOM 5 C CB . MET A 1 1 ? -3.920 11.332 -0.645 1.00 78.60 1 A 1 ATOM 6 C CG . MET A 1 1 ? -3.938 12.190 0.610 1.00 75.13 1 A 1 ATOM 7 S SD . MET A 1 1 ? -2.295 12.748 1.093 1.00 71.63 1 A 1 ATOM 8 C CE . MET A 1 1 ? -2.116 14.161 0.025 1.00 64.08 1 A 1 ATOM 9 N N . GLN A 1 2 ? -5.930 9.004 0.124 1.00 78.41 2 A 1 ATOM 10 C CA . GLN A 1 2 ? -6.591 8.260 1.197 1.00 81.96 2 A 1 ATOM 11 C C . GLN A 1 2 ? -5.913 8.529 2.540 1.00 84.67 2 A 1 ATOM 12 O O . GLN A 1 2 ? -4.717 8.786 2.604 1.00 83.62 2 A 1 ATOM 13 C CB . GLN A 1 2 ? -6.546 6.770 0.883 1.00 77.68 2 A 1 ATOM 14 C CG . GLN A 1 2 ? -7.443 6.396 -0.276 1.00 69.25 2 A 1 ATOM 15 C CD . GLN A 1 2 ? -7.231 4.965 -0.725 1.00 67.47 2 A 1 ATOM 16 O OE1 . GLN A 1 2 ? -6.160 4.601 -1.182 1.00 63.17 2 A 1 ATOM 17 N NE2 . GLN A 1 2 ? -8.245 4.137 -0.603 1.00 59.02 2 A 1 ATOM 18 N N . ALA A 1 3 ? -6.701 8.457 3.592 1.00 85.99 3 A 1 ATOM 19 C CA . ALA A 1 3 ? -6.185 8.729 4.936 1.00 88.18 3 A 1 ATOM 20 C C . ALA A 1 3 ? -5.700 7.457 5.624 1.00 89.06 3 A 1 ATOM 21 O O . ALA A 1 3 ? -5.560 7.417 6.845 1.00 86.58 3 A 1 ATOM 22 C CB . ALA A 1 3 ? -7.269 9.394 5.780 1.00 86.78 3 A 1 ATOM 23 N N . ALA A 1 4 ? -5.479 6.434 4.844 1.00 91.72 4 A 1 ATOM 24 C CA . ALA A 1 4 ? -5.043 5.155 5.397 1.00 91.32 4 A 1 ATOM 25 C C . ALA A 1 4 ? -3.768 4.674 4.721 1.00 91.21 4 A 1 ATOM 26 O O . ALA A 1 4 ? -2.670 4.904 5.211 1.00 88.92 4 A 1 ATOM 27 C CB . ALA A 1 4 ? -6.153 4.126 5.248 1.00 89.80 4 A 1 ATOM 28 N N . CYS A 1 5 ? -3.938 4.009 3.575 1.00 90.82 5 A 1 ATOM 29 C CA . CYS A 1 5 ? -2.808 3.494 2.800 1.00 91.29 5 A 1 ATOM 30 C C . CYS A 1 5 ? -1.971 2.502 3.606 1.00 91.83 5 A 1 ATOM 31 O O . CYS A 1 5 ? -1.216 1.716 3.044 1.00 89.50 5 A 1 ATOM 32 C CB . CYS A 1 5 ? -1.933 4.653 2.332 1.00 88.77 5 A 1 ATOM 33 S SG . CYS A 1 5 ? -1.152 4.356 0.719 1.00 83.88 5 A 1 ATOM 34 N N . TRP A 1 6 ? -2.124 2.559 4.892 1.00 89.11 6 A 1 ATOM 35 C CA . TRP A 1 6 ? -1.416 1.655 5.806 1.00 90.39 6 A 1 ATOM 36 C C . TRP A 1 6 ? 0.075 1.583 5.480 1.00 91.58 6 A 1 ATOM 37 O O . TRP A 1 6 ? 0.513 0.727 4.718 1.00 90.80 6 A 1 ATOM 38 C CB . TRP A 1 6 ? -2.045 0.265 5.721 1.00 89.20 6 A 1 ATOM 39 C CG . TRP A 1 6 ? -3.535 0.273 5.860 1.00 86.63 6 A 1 ATOM 40 C CD1 . TRP A 1 6 ? -4.444 -0.108 4.935 1.00 84.65 6 A 1 ATOM 41 C CD2 . TRP A 1 6 ? -4.287 0.706 7.001 1.00 86.20 6 A 1 ATOM 42 N NE1 . TRP A 1 6 ? -5.710 0.054 5.422 1.00 83.11 6 A 1 ATOM 43 C CE2 . TRP A 1 6 ? -5.653 0.555 6.694 1.00 84.58 6 A 1 ATOM 44 C CE3 . TRP A 1 6 ? -3.939 1.212 8.264 1.00 82.47 6 A 1 ATOM 45 C CZ2 . TRP A 1 6 ? -6.663 0.889 7.592 1.00 82.79 6 A 1 ATOM 46 C CZ3 . TRP A 1 6 ? -4.944 1.541 9.157 1.00 81.51 6 A 1 ATOM 47 C CH2 . TRP A 1 6 ? -6.293 1.381 8.823 1.00 80.65 6 A 1 ATOM 48 N N . TYR A 1 7 ? 0.819 2.476 6.080 1.00 87.87 7 A 1 ATOM 49 C CA . TYR A 1 7 ? 2.261 2.502 5.851 1.00 89.64 7 A 1 ATOM 50 C C . TYR A 1 7 ? 2.982 1.551 6.801 1.00 92.32 7 A 1 ATOM 51 O O . TYR A 1 7 ? 3.984 0.938 6.447 1.00 92.22 7 A 1 ATOM 52 C CB . TYR A 1 7 ? 2.791 3.921 6.049 1.00 88.68 7 A 1 ATOM 53 C CG . TYR A 1 7 ? 2.730 4.741 4.778 1.00 86.41 7 A 1 ATOM 54 C CD1 . TYR A 1 7 ? 3.612 4.492 3.736 1.00 84.75 7 A 1 ATOM 55 C CD2 . TYR A 1 7 ? 1.794 5.755 4.629 1.00 84.16 7 A 1 ATOM 56 C CE1 . TYR A 1 7 ? 3.557 5.241 2.567 1.00 82.78 7 A 1 ATOM 57 C CE2 . TYR A 1 7 ? 1.735 6.504 3.461 1.00 82.82 7 A 1 ATOM 58 C CZ . TYR A 1 7 ? 2.619 6.243 2.436 1.00 82.31 7 A 1 ATOM 59 O OH . TYR A 1 7 ? 2.568 6.980 1.285 1.00 81.27 7 A 1 ATOM 60 N N . VAL A 1 8 ? 2.448 1.437 7.994 1.00 90.92 8 A 1 ATOM 61 C CA . VAL A 1 8 ? 3.052 0.559 8.999 1.00 91.68 8 A 1 ATOM 62 C C . VAL A 1 8 ? 2.989 -0.898 8.557 1.00 93.27 8 A 1 ATOM 63 O O . VAL A 1 8 ? 3.981 -1.626 8.648 1.00 93.11 8 A 1 ATOM 64 C CB . VAL A 1 8 ? 2.343 0.730 10.360 1.00 90.67 8 A 1 ATOM 65 C CG1 . VAL A 1 8 ? 0.848 0.462 10.229 1.00 87.90 8 A 1 ATOM 66 C CG2 . VAL A 1 8 ? 2.950 -0.202 11.392 1.00 88.41 8 A 1 ATOM 67 N N . LEU A 1 9 ? 1.816 -1.317 8.075 1.00 92.40 9 A 1 ATOM 68 C CA . LEU A 1 9 ? 1.657 -2.694 7.605 1.00 93.04 9 A 1 ATOM 69 C C . LEU A 1 9 ? 2.070 -2.823 6.142 1.00 94.51 9 A 1 ATOM 70 O O . LEU A 1 9 ? 2.329 -3.924 5.653 1.00 94.48 9 A 1 ATOM 71 C CB . LEU A 1 9 ? 0.205 -3.135 7.797 1.00 92.34 9 A 1 ATOM 72 C CG . LEU A 1 9 ? -0.817 -2.199 7.166 1.00 88.12 9 A 1 ATOM 73 C CD1 . LEU A 1 9 ? -1.207 -2.682 5.773 1.00 86.11 9 A 1 ATOM 74 C CD2 . LEU A 1 9 ? -2.055 -2.119 8.054 1.00 85.62 9 A 1 ATOM 75 N N . PHE A 1 10 ? 2.130 -1.694 5.442 1.00 92.63 10 A 1 ATOM 76 C CA . PHE A 1 10 ? 2.516 -1.674 4.034 1.00 92.85 10 A 1 ATOM 77 C C . PHE A 1 10 ? 3.985 -2.045 3.879 1.00 94.64 10 A 1 ATOM 78 O O . PHE A 1 10 ? 4.375 -2.726 2.936 1.00 94.23 10 A 1 ATOM 79 C CB . PHE A 1 10 ? 2.273 -0.282 3.457 1.00 91.94 10 A 1 ATOM 80 C CG . PHE A 1 10 ? 1.737 -0.319 2.055 1.00 89.06 10 A 1 ATOM 81 C CD1 . PHE A 1 10 ? 2.476 -0.869 1.031 1.00 86.98 10 A 1 ATOM 82 C CD2 . PHE A 1 10 ? 0.484 0.211 1.776 1.00 87.68 10 A 1 ATOM 83 C CE1 . PHE A 1 10 ? 1.976 -0.904 -0.260 1.00 86.30 10 A 1 ATOM 84 C CE2 . PHE A 1 10 ? -0.018 0.182 0.486 1.00 86.23 10 A 1 ATOM 85 C CZ . PHE A 1 10 ? 0.730 -0.374 -0.532 1.00 85.34 10 A 1 ATOM 86 N N . LEU A 1 11 ? 4.798 -1.602 4.810 1.00 94.59 11 A 1 ATOM 87 C CA . LEU A 1 11 ? 6.235 -1.884 4.770 1.00 94.91 11 A 1 ATOM 88 C C . LEU A 1 11 ? 6.499 -3.385 4.769 1.00 95.72 11 A 1 ATOM 89 O O . LEU A 1 11 ? 7.486 -3.852 4.197 1.00 95.47 11 A 1 ATOM 90 C CB . LEU A 1 11 ? 6.917 -1.240 5.980 1.00 94.90 11 A 1 ATOM 91 C CG . LEU A 1 11 ? 6.952 0.285 5.921 1.00 91.62 11 A 1 ATOM 92 C CD1 . LEU A 1 11 ? 7.284 0.863 7.290 1.00 89.64 11 A 1 ATOM 93 C CD2 . LEU A 1 11 ? 7.981 0.759 4.904 1.00 89.76 11 A 1 ATOM 94 N N . LEU A 1 12 ? 5.625 -4.134 5.409 1.00 94.97 12 A 1 ATOM 95 C CA . LEU A 1 12 ? 5.776 -5.585 5.489 1.00 94.82 12 A 1 ATOM 96 C C . LEU A 1 12 ? 5.242 -6.264 4.238 1.00 95.12 12 A 1 ATOM 97 O O . LEU A 1 12 ? 5.852 -7.210 3.730 1.00 94.30 12 A 1 ATOM 98 C CB . LEU A 1 12 ? 5.045 -6.114 6.721 1.00 95.07 12 A 1 ATOM 99 C CG . LEU A 1 12 ? 5.569 -5.552 8.041 1.00 93.98 12 A 1 ATOM 100 C CD1 . LEU A 1 12 ? 4.619 -5.907 9.175 1.00 92.14 12 A 1 ATOM 101 C CD2 . LEU A 1 12 ? 6.962 -6.091 8.335 1.00 92.05 12 A 1 ATOM 102 N N . GLN A 1 13 ? 4.107 -5.777 3.739 1.00 93.22 13 A 1 ATOM 103 C CA . GLN A 1 13 ? 3.486 -6.361 2.550 1.00 92.17 13 A 1 ATOM 104 C C . GLN A 1 13 ? 3.020 -5.277 1.577 1.00 92.38 13 A 1 ATOM 105 O O . GLN A 1 13 ? 1.824 -5.018 1.441 1.00 90.78 13 A 1 ATOM 106 C CB . GLN A 1 13 ? 2.305 -7.241 2.971 1.00 89.76 13 A 1 ATOM 107 C CG . GLN A 1 13 ? 2.734 -8.431 3.804 1.00 84.00 13 A 1 ATOM 108 C CD . GLN A 1 13 ? 1.562 -9.182 4.393 1.00 80.51 13 A 1 ATOM 109 O OE1 . GLN A 1 13 ? 0.806 -8.636 5.182 1.00 76.37 13 A 1 ATOM 110 N NE2 . GLN A 1 13 ? 1.402 -10.437 4.025 1.00 74.15 13 A 1 ATOM 111 N N . PRO A 1 14 ? 3.955 -4.645 0.877 1.00 93.27 14 A 1 ATOM 112 C CA . PRO A 1 14 ? 3.641 -3.582 -0.081 1.00 93.06 14 A 1 ATOM 113 C C . PRO A 1 14 ? 3.383 -4.128 -1.485 1.00 93.82 14 A 1 ATOM 114 O O . PRO A 1 14 ? 3.888 -3.597 -2.474 1.00 91.60 14 A 1 ATOM 115 C CB . PRO A 1 14 ? 4.905 -2.716 -0.053 1.00 91.80 14 A 1 ATOM 116 C CG . PRO A 1 14 ? 6.007 -3.691 0.223 1.00 91.19 14 A 1 ATOM 117 C CD . PRO A 1 14 ? 5.402 -4.814 1.049 1.00 92.81 14 A 1 ATOM 118 N N . THR A 1 15 ? 2.604 -5.181 -1.574 1.00 90.02 15 A 1 ATOM 119 C CA . THR A 1 15 ? 2.303 -5.805 -2.863 1.00 90.46 15 A 1 ATOM 120 C C . THR A 1 15 ? 0.894 -5.460 -3.338 1.00 90.91 15 A 1 ATOM 121 O O . THR A 1 15 ? 0.714 -4.849 -4.384 1.00 89.36 15 A 1 ATOM 122 C CB . THR A 1 15 ? 2.447 -7.332 -2.766 1.00 90.19 15 A 1 ATOM 123 O OG1 . THR A 1 15 ? 1.776 -7.798 -1.602 1.00 85.46 15 A 1 ATOM 124 C CG2 . THR A 1 15 ? 3.901 -7.729 -2.705 1.00 82.76 15 A 1 ATOM 125 N N . VAL A 1 16 ? -0.099 -5.865 -2.579 1.00 91.14 16 A 1 ATOM 126 C CA . VAL A 1 16 ? -1.495 -5.603 -2.928 1.00 91.21 16 A 1 ATOM 127 C C . VAL A 1 16 ? -1.947 -4.227 -2.449 1.00 92.51 16 A 1 ATOM 128 O O . VAL A 1 16 ? -2.787 -3.589 -3.067 1.00 91.85 16 A 1 ATOM 129 C CB . VAL A 1 16 ? -2.423 -6.680 -2.336 1.00 89.42 16 A 1 ATOM 130 C CG1 . VAL A 1 16 ? -2.234 -7.998 -3.069 1.00 84.49 16 A 1 ATOM 131 C CG2 . VAL A 1 16 ? -2.147 -6.866 -0.853 1.00 84.34 16 A 1 ATOM 132 N N . TYR A 1 17 ? -1.390 -3.772 -1.354 1.00 87.15 17 A 1 ATOM 133 C CA . TYR A 1 17 ? -1.760 -2.473 -0.790 1.00 87.90 17 A 1 ATOM 134 C C . TYR A 1 17 ? -1.201 -1.333 -1.639 1.00 89.72 17 A 1 ATOM 135 O O . TYR A 1 17 ? -1.814 -0.278 -1.746 1.00 88.96 17 A 1 ATOM 136 C CB . TYR A 1 17 ? -1.234 -2.354 0.639 1.00 87.17 17 A 1 ATOM 137 C CG . TYR A 1 17 ? -1.957 -3.262 1.603 1.00 83.47 17 A 1 ATOM 138 C CD1 . TYR A 1 17 ? -1.644 -4.607 1.688 1.00 82.17 17 A 1 ATOM 139 C CD2 . TYR A 1 17 ? -2.956 -2.763 2.427 1.00 81.22 17 A 1 ATOM 140 C CE1 . TYR A 1 17 ? -2.316 -5.442 2.563 1.00 79.09 17 A 1 ATOM 141 C CE2 . TYR A 1 17 ? -3.631 -3.593 3.312 1.00 79.55 17 A 1 ATOM 142 C CZ . TYR A 1 17 ? -3.304 -4.931 3.374 1.00 78.28 17 A 1 ATOM 143 O OH . TYR A 1 17 ? -3.966 -5.753 4.244 1.00 76.99 17 A 1 ATOM 144 N N . LEU A 1 18 ? -0.067 -1.546 -2.251 1.00 91.67 18 A 1 ATOM 145 C CA . LEU A 1 18 ? 0.565 -0.515 -3.078 1.00 92.44 18 A 1 ATOM 146 C C . LEU A 1 18 ? -0.196 -0.316 -4.386 1.00 93.40 18 A 1 ATOM 147 O O . LEU A 1 18 ? -0.314 0.800 -4.887 1.00 92.98 18 A 1 ATOM 148 C CB . LEU A 1 18 ? 2.022 -0.897 -3.355 1.00 92.55 18 A 1 ATOM 149 C CG . LEU A 1 18 ? 2.996 0.273 -3.355 1.00 87.30 18 A 1 ATOM 150 C CD1 . LEU A 1 18 ? 4.430 -0.236 -3.384 1.00 85.40 18 A 1 ATOM 151 C CD2 . LEU A 1 18 ? 2.745 1.195 -4.536 1.00 85.32 18 A 1 ATOM 152 N N . VAL A 1 19 ? -0.706 -1.394 -4.943 1.00 89.43 19 A 1 ATOM 153 C CA . VAL A 1 19 ? -1.458 -1.334 -6.196 1.00 89.24 19 A 1 ATOM 154 C C . VAL A 1 19 ? -2.793 -0.621 -6.011 1.00 89.97 19 A 1 ATOM 155 O O . VAL A 1 19 ? -3.248 0.098 -6.897 1.00 88.62 19 A 1 ATOM 156 C CB . VAL A 1 19 ? -1.704 -2.747 -6.746 1.00 87.89 19 A 1 ATOM 157 C CG1 . VAL A 1 19 ? -2.472 -2.685 -8.055 1.00 82.44 19 A 1 ATOM 158 C CG2 . VAL A 1 19 ? -0.384 -3.471 -6.943 1.00 84.34 19 A 1 ATOM 159 N N . THR A 1 20 ? -3.421 -0.834 -4.890 1.00 87.35 20 A 1 ATOM 160 C CA . THR A 1 20 ? -4.724 -0.227 -4.614 1.00 86.69 20 A 1 ATOM 161 C C . THR A 1 20 ? -4.592 1.208 -4.113 1.00 86.21 20 A 1 ATOM 162 O O . THR A 1 20 ? -5.538 1.988 -4.186 1.00 84.24 20 A 1 ATOM 163 C CB . THR A 1 20 ? -5.505 -1.058 -3.582 1.00 86.01 20 A 1 ATOM 164 O OG1 . THR A 1 20 ? -6.830 -0.525 -3.456 1.00 81.23 20 A 1 ATOM 165 C CG2 . THR A 1 20 ? -4.838 -1.021 -2.225 1.00 79.89 20 A 1 ATOM 166 N N . CYS A 1 21 ? -3.422 1.550 -3.649 1.00 85.81 21 A 1 ATOM 167 C CA . CYS A 1 21 ? -3.214 2.899 -3.129 1.00 83.08 21 A 1 ATOM 168 C C . CYS A 1 21 ? -2.575 3.792 -4.181 1.00 79.28 21 A 1 ATOM 169 O O . CYS A 1 21 ? -1.450 3.510 -4.598 1.00 76.00 21 A 1 ATOM 170 C CB . CYS A 1 21 ? -2.351 2.858 -1.871 1.00 78.43 21 A 1 ATOM 171 S SG . CYS A 1 21 ? -2.403 4.390 -0.920 1.00 76.42 21 A 1 ATOM 172 O OXT . CYS A 1 21 ? -3.219 4.750 -4.610 1.00 74.99 21 A 1 #