# 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_spkb28451 # _entry.id spkb28451 # 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" "C5 H9 N O4" 147.129 GLU y "GLUTAMIC ACID" C(CC(=O)O)[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" "C5 H11 N O2 S" 149.211 MET y METHIONINE CSCC[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" "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" # _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 ALA 3 1 n GLY 4 1 n SER 5 1 n TRP 6 1 n THR 7 1 n CYS 8 1 n LEU 9 1 n ILE 10 1 n LEU 11 1 n ALA 12 1 n ILE 13 1 n ALA 14 1 n LEU 15 1 n LEU 16 1 n CYS 17 1 n LEU 18 1 n PRO 19 1 n TRP 20 1 n LEU 21 1 n GLN 22 1 n GLU 23 1 n GLY 24 1 n SER 25 1 n ALA 26 # _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 20:57:29)" _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 86.41 _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 64.61 1 1 A ALA 2 2 77.90 1 2 A ALA 3 2 84.53 1 3 A GLY 4 2 89.98 1 4 A SER 5 2 89.73 1 5 A TRP 6 2 86.23 1 6 A THR 7 2 92.31 1 7 A CYS 8 2 94.01 1 8 A LEU 9 2 91.73 1 9 A ILE 10 2 93.97 1 10 A LEU 11 2 91.53 1 11 A ALA 12 2 95.59 1 12 A ILE 13 2 93.83 1 13 A ALA 14 2 94.53 1 14 A LEU 15 2 92.44 1 15 A LEU 16 2 91.82 1 16 A CYS 17 2 92.42 1 17 A LEU 18 2 89.38 1 18 A PRO 19 2 92.20 1 19 A TRP 20 2 84.31 1 20 A LEU 21 2 88.19 1 21 A GLN 22 2 80.49 1 22 A GLU 23 2 74.34 1 23 A GLY 24 2 80.33 1 24 A SER 25 2 74.07 1 25 A ALA 26 2 70.06 1 26 # _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 ALA . 3 A 3 A 4 1 n GLY . 4 A 4 A 5 1 n SER . 5 A 5 A 6 1 n TRP . 6 A 6 A 7 1 n THR . 7 A 7 A 8 1 n CYS . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n ILE . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n ILE . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n LEU . 15 A 15 A 16 1 n LEU . 16 A 16 A 17 1 n CYS . 17 A 17 A 18 1 n LEU . 18 A 18 A 19 1 n PRO . 19 A 19 A 20 1 n TRP . 20 A 20 A 21 1 n LEU . 21 A 21 A 22 1 n GLN . 22 A 22 A 23 1 n GLU . 23 A 23 A 24 1 n GLY . 24 A 24 A 25 1 n SER . 25 A 25 A 26 1 n ALA . 26 A 26 # _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 ? -21.333 -7.067 0.229 1.00 71.01 1 A 1 ATOM 2 C CA . MET A 1 1 ? -20.111 -6.258 0.435 1.00 72.67 1 A 1 ATOM 3 C C . MET A 1 1 ? -19.483 -6.034 -0.929 1.00 74.23 1 A 1 ATOM 4 O O . MET A 1 1 ? -19.206 -7.010 -1.616 1.00 67.45 1 A 1 ATOM 5 C CB . MET A 1 1 ? -19.139 -6.975 1.381 1.00 64.78 1 A 1 ATOM 6 C CG . MET A 1 1 ? -19.679 -6.992 2.817 1.00 59.86 1 A 1 ATOM 7 S SD . MET A 1 1 ? -18.679 -8.020 3.919 1.00 56.41 1 A 1 ATOM 8 C CE . MET A 1 1 ? -19.479 -7.677 5.496 1.00 50.49 1 A 1 ATOM 9 N N . ALA A 1 2 ? -19.364 -4.794 -1.375 1.00 74.55 2 A 1 ATOM 10 C CA . ALA A 1 2 ? -18.891 -4.486 -2.718 1.00 80.03 2 A 1 ATOM 11 C C . ALA A 1 2 ? -17.368 -4.683 -2.789 1.00 83.04 2 A 1 ATOM 12 O O . ALA A 1 2 ? -16.634 -4.055 -2.029 1.00 78.94 2 A 1 ATOM 13 C CB . ALA A 1 2 ? -19.319 -3.066 -3.077 1.00 72.92 2 A 1 ATOM 14 N N . ALA A 1 3 ? -16.897 -5.514 -3.707 1.00 82.56 3 A 1 ATOM 15 C CA . ALA A 1 3 ? -15.473 -5.772 -3.942 1.00 86.21 3 A 1 ATOM 16 C C . ALA A 1 3 ? -14.674 -4.480 -4.211 1.00 88.19 3 A 1 ATOM 17 O O . ALA A 1 3 ? -13.497 -4.395 -3.874 1.00 84.08 3 A 1 ATOM 18 C CB . ALA A 1 3 ? -15.373 -6.749 -5.118 1.00 81.61 3 A 1 ATOM 19 N N . GLY A 1 4 ? -15.336 -3.443 -4.729 1.00 89.70 4 A 1 ATOM 20 C CA . GLY A 1 4 ? -14.720 -2.138 -4.979 1.00 90.46 4 A 1 ATOM 21 C C . GLY A 1 4 ? -14.210 -1.412 -3.726 1.00 91.66 4 A 1 ATOM 22 O O . GLY A 1 4 ? -13.237 -0.672 -3.812 1.00 88.10 4 A 1 ATOM 23 N N . SER A 1 5 ? -14.811 -1.641 -2.551 1.00 92.13 5 A 1 ATOM 24 C CA . SER A 1 5 ? -14.365 -1.008 -1.297 1.00 93.41 5 A 1 ATOM 25 C C . SER A 1 5 ? -13.016 -1.560 -0.823 1.00 94.25 5 A 1 ATOM 26 O O . SER A 1 5 ? -12.161 -0.808 -0.366 1.00 92.15 5 A 1 ATOM 27 C CB . SER A 1 5 ? -15.425 -1.195 -0.215 1.00 89.89 5 A 1 ATOM 28 O OG . SER A 1 5 ? -15.131 -0.366 0.889 1.00 76.55 5 A 1 ATOM 29 N N . TRP A 1 6 ? -12.793 -2.874 -0.978 1.00 91.57 6 A 1 ATOM 30 C CA . TRP A 1 6 ? -11.525 -3.523 -0.639 1.00 92.87 6 A 1 ATOM 31 C C . TRP A 1 6 ? -10.403 -3.106 -1.584 1.00 94.39 6 A 1 ATOM 32 O O . TRP A 1 6 ? -9.292 -2.827 -1.135 1.00 93.12 6 A 1 ATOM 33 C CB . TRP A 1 6 ? -11.723 -5.040 -0.639 1.00 91.18 6 A 1 ATOM 34 C CG . TRP A 1 6 ? -11.960 -5.582 0.725 1.00 88.29 6 A 1 ATOM 35 C CD1 . TRP A 1 6 ? -13.155 -5.801 1.310 1.00 83.10 6 A 1 ATOM 36 C CD2 . TRP A 1 6 ? -10.951 -5.975 1.701 1.00 85.30 6 A 1 ATOM 37 N NE1 . TRP A 1 6 ? -12.955 -6.304 2.587 1.00 82.27 6 A 1 ATOM 38 C CE2 . TRP A 1 6 ? -11.615 -6.429 2.867 1.00 85.53 6 A 1 ATOM 39 C CE3 . TRP A 1 6 ? -9.543 -5.995 1.696 1.00 80.51 6 A 1 ATOM 40 C CZ2 . TRP A 1 6 ? -10.904 -6.888 3.996 1.00 83.06 6 A 1 ATOM 41 C CZ3 . TRP A 1 6 ? -8.836 -6.453 2.823 1.00 78.19 6 A 1 ATOM 42 C CH2 . TRP A 1 6 ? -9.511 -6.892 3.960 1.00 77.90 6 A 1 ATOM 43 N N . THR A 1 7 ? -10.685 -2.978 -2.878 1.00 94.40 7 A 1 ATOM 44 C CA . THR A 1 7 ? -9.710 -2.518 -3.874 1.00 94.79 7 A 1 ATOM 45 C C . THR A 1 7 ? -9.222 -1.103 -3.568 1.00 95.56 7 A 1 ATOM 46 O O . THR A 1 7 ? -8.030 -0.839 -3.675 1.00 94.92 7 A 1 ATOM 47 C CB . THR A 1 7 ? -10.321 -2.561 -5.280 1.00 93.62 7 A 1 ATOM 48 O OG1 . THR A 1 7 ? -10.946 -3.807 -5.496 1.00 87.54 7 A 1 ATOM 49 C CG2 . THR A 1 7 ? -9.273 -2.398 -6.371 1.00 85.35 7 A 1 ATOM 50 N N . CYS A 1 8 ? -10.105 -0.208 -3.129 1.00 95.07 8 A 1 ATOM 51 C CA . CYS A 1 8 ? -9.737 1.158 -2.747 1.00 95.31 8 A 1 ATOM 52 C C . CYS A 1 8 ? -8.800 1.171 -1.524 1.00 95.95 8 A 1 ATOM 53 O O . CYS A 1 8 ? -7.827 1.917 -1.504 1.00 95.26 8 A 1 ATOM 54 C CB . CYS A 1 8 ? -11.023 1.951 -2.485 1.00 94.19 8 A 1 ATOM 55 S SG . CYS A 1 8 ? -10.650 3.723 -2.401 1.00 88.27 8 A 1 ATOM 56 N N . LEU A 1 9 ? -9.051 0.310 -0.531 1.00 94.49 9 A 1 ATOM 57 C CA . LEU A 1 9 ? -8.203 0.178 0.655 1.00 94.63 9 A 1 ATOM 58 C C . LEU A 1 9 ? -6.802 -0.336 0.294 1.00 95.59 9 A 1 ATOM 59 O O . LEU A 1 9 ? -5.806 0.223 0.743 1.00 95.92 9 A 1 ATOM 60 C CB . LEU A 1 9 ? -8.897 -0.764 1.651 1.00 94.20 9 A 1 ATOM 61 C CG . LEU A 1 9 ? -8.288 -0.662 3.058 1.00 87.90 9 A 1 ATOM 62 C CD1 . LEU A 1 9 ? -9.068 0.335 3.913 1.00 85.64 9 A 1 ATOM 63 C CD2 . LEU A 1 9 ? -8.314 -2.021 3.745 1.00 85.50 9 A 1 ATOM 64 N N . ILE A 1 10 ? -6.716 -1.374 -0.538 1.00 95.50 10 A 1 ATOM 65 C CA . ILE A 1 10 ? -5.445 -1.948 -1.001 1.00 95.35 10 A 1 ATOM 66 C C . ILE A 1 10 ? -4.653 -0.910 -1.803 1.00 95.72 10 A 1 ATOM 67 O O . ILE A 1 10 ? -3.447 -0.763 -1.593 1.00 95.55 10 A 1 ATOM 68 C CB . ILE A 1 10 ? -5.703 -3.226 -1.824 1.00 95.09 10 A 1 ATOM 69 C CG1 . ILE A 1 10 ? -6.273 -4.340 -0.919 1.00 93.77 10 A 1 ATOM 70 C CG2 . ILE A 1 10 ? -4.411 -3.722 -2.503 1.00 93.10 10 A 1 ATOM 71 C CD1 . ILE A 1 10 ? -6.897 -5.495 -1.696 1.00 87.68 10 A 1 ATOM 72 N N . LEU A 1 11 ? -5.320 -0.163 -2.675 1.00 95.41 11 A 1 ATOM 73 C CA . LEU A 1 11 ? -4.682 0.883 -3.471 1.00 95.06 11 A 1 ATOM 74 C C . LEU A 1 11 ? -4.124 2.004 -2.585 1.00 95.58 11 A 1 ATOM 75 O O . LEU A 1 11 ? -3.007 2.460 -2.806 1.00 95.57 11 A 1 ATOM 76 C CB . LEU A 1 11 ? -5.698 1.439 -4.483 1.00 94.56 11 A 1 ATOM 77 C CG . LEU A 1 11 ? -5.012 2.001 -5.737 1.00 86.96 11 A 1 ATOM 78 C CD1 . LEU A 1 11 ? -4.913 0.925 -6.819 1.00 84.74 11 A 1 ATOM 79 C CD2 . LEU A 1 11 ? -5.796 3.181 -6.294 1.00 84.37 11 A 1 ATOM 80 N N . ALA A 1 12 ? -4.865 2.420 -1.555 1.00 95.80 12 A 1 ATOM 81 C CA . ALA A 1 12 ? -4.419 3.436 -0.603 1.00 95.77 12 A 1 ATOM 82 C C . ALA A 1 12 ? -3.172 2.979 0.176 1.00 96.05 12 A 1 ATOM 83 O O . ALA A 1 12 ? -2.213 3.739 0.299 1.00 95.13 12 A 1 ATOM 84 C CB . ALA A 1 12 ? -5.582 3.773 0.336 1.00 95.18 12 A 1 ATOM 85 N N . ILE A 1 13 ? -3.147 1.729 0.646 1.00 95.46 13 A 1 ATOM 86 C CA . ILE A 1 13 ? -1.986 1.143 1.336 1.00 95.07 13 A 1 ATOM 87 C C . ILE A 1 13 ? -0.788 1.056 0.385 1.00 95.52 13 A 1 ATOM 88 O O . ILE A 1 13 ? 0.322 1.433 0.767 1.00 94.96 13 A 1 ATOM 89 C CB . ILE A 1 13 ? -2.350 -0.234 1.922 1.00 94.63 13 A 1 ATOM 90 C CG1 . ILE A 1 13 ? -3.384 -0.080 3.058 1.00 93.16 13 A 1 ATOM 91 C CG2 . ILE A 1 13 ? -1.098 -0.952 2.463 1.00 92.80 13 A 1 ATOM 92 C CD1 . ILE A 1 13 ? -4.073 -1.391 3.432 1.00 89.07 13 A 1 ATOM 93 N N . ALA A 1 14 ? -0.996 0.606 -0.851 1.00 95.35 14 A 1 ATOM 94 C CA . ALA A 1 14 ? 0.072 0.511 -1.845 1.00 94.82 14 A 1 ATOM 95 C C . ALA A 1 14 ? 0.701 1.882 -2.138 1.00 95.05 14 A 1 ATOM 96 O O . ALA A 1 14 ? 1.925 1.998 -2.155 1.00 93.41 14 A 1 ATOM 97 C CB . ALA A 1 14 ? -0.492 -0.132 -3.118 1.00 94.03 14 A 1 ATOM 98 N N . LEU A 1 15 ? -0.106 2.932 -2.279 1.00 95.03 15 A 1 ATOM 99 C CA . LEU A 1 15 ? 0.372 4.302 -2.483 1.00 94.79 15 A 1 ATOM 100 C C . LEU A 1 15 ? 1.146 4.832 -1.273 1.00 95.02 15 A 1 ATOM 101 O O . LEU A 1 15 ? 2.125 5.552 -1.449 1.00 93.99 15 A 1 ATOM 102 C CB . LEU A 1 15 ? -0.830 5.212 -2.780 1.00 94.43 15 A 1 ATOM 103 C CG . LEU A 1 15 ? -1.417 5.032 -4.191 1.00 91.06 15 A 1 ATOM 104 C CD1 . LEU A 1 15 ? -2.748 5.778 -4.285 1.00 87.68 15 A 1 ATOM 105 C CD2 . LEU A 1 15 ? -0.483 5.577 -5.271 1.00 87.48 15 A 1 ATOM 106 N N . LEU A 1 16 ? 0.746 4.463 -0.045 1.00 95.07 16 A 1 ATOM 107 C CA . LEU A 1 16 ? 1.441 4.855 1.181 1.00 94.46 16 A 1 ATOM 108 C C . LEU A 1 16 ? 2.781 4.125 1.338 1.00 94.74 16 A 1 ATOM 109 O O . LEU A 1 16 ? 3.748 4.706 1.825 1.00 93.35 16 A 1 ATOM 110 C CB . LEU A 1 16 ? 0.516 4.574 2.377 1.00 93.89 16 A 1 ATOM 111 C CG . LEU A 1 16 ? 0.863 5.439 3.596 1.00 89.96 16 A 1 ATOM 112 C CD1 . LEU A 1 16 ? -0.033 6.682 3.642 1.00 86.64 16 A 1 ATOM 113 C CD2 . LEU A 1 16 ? 0.662 4.652 4.885 1.00 86.48 16 A 1 ATOM 114 N N . CYS A 1 17 ? 2.856 2.854 0.924 1.00 94.37 17 A 1 ATOM 115 C CA . CYS A 1 17 ? 4.060 2.031 1.032 1.00 94.01 17 A 1 ATOM 116 C C . CYS A 1 17 ? 5.059 2.277 -0.106 1.00 93.72 17 A 1 ATOM 117 O O . CYS A 1 17 ? 6.247 2.026 0.083 1.00 91.33 17 A 1 ATOM 118 C CB . CYS A 1 17 ? 3.657 0.550 1.081 1.00 92.75 17 A 1 ATOM 119 S SG . CYS A 1 17 ? 2.813 0.163 2.630 1.00 88.34 17 A 1 ATOM 120 N N . LEU A 1 18 ? 4.615 2.771 -1.259 1.00 93.53 18 A 1 ATOM 121 C CA . LEU A 1 18 ? 5.459 3.073 -2.421 1.00 92.62 18 A 1 ATOM 122 C C . LEU A 1 18 ? 6.681 3.940 -2.081 1.00 92.80 18 A 1 ATOM 123 O O . LEU A 1 18 ? 7.797 3.517 -2.394 1.00 91.40 18 A 1 ATOM 124 C CB . LEU A 1 18 ? 4.594 3.707 -3.524 1.00 91.69 18 A 1 ATOM 125 C CG . LEU A 1 18 ? 4.331 2.762 -4.700 1.00 87.31 18 A 1 ATOM 126 C CD1 . LEU A 1 18 ? 3.026 3.129 -5.409 1.00 83.38 18 A 1 ATOM 127 C CD2 . LEU A 1 18 ? 5.463 2.830 -5.714 1.00 82.32 18 A 1 ATOM 128 N N . PRO A 1 19 ? 6.542 5.108 -1.417 1.00 93.61 19 A 1 ATOM 129 C CA . PRO A 1 19 ? 7.697 5.943 -1.084 1.00 93.01 19 A 1 ATOM 130 C C . PRO A 1 19 ? 8.631 5.262 -0.078 1.00 93.30 19 A 1 ATOM 131 O O . PRO A 1 19 ? 9.846 5.354 -0.217 1.00 90.94 19 A 1 ATOM 132 C CB . PRO A 1 19 ? 7.104 7.246 -0.541 1.00 91.50 19 A 1 ATOM 133 C CG . PRO A 1 19 ? 5.713 6.861 -0.066 1.00 90.31 19 A 1 ATOM 134 C CD . PRO A 1 19 ? 5.310 5.754 -1.031 1.00 92.74 19 A 1 ATOM 135 N N . TRP A 1 20 ? 8.090 4.517 0.896 1.00 92.28 20 A 1 ATOM 136 C CA . TRP A 1 20 ? 8.875 3.768 1.880 1.00 91.98 20 A 1 ATOM 137 C C . TRP A 1 20 ? 9.663 2.619 1.249 1.00 92.52 20 A 1 ATOM 138 O O . TRP A 1 20 ? 10.813 2.384 1.616 1.00 90.06 20 A 1 ATOM 139 C CB . TRP A 1 20 ? 7.937 3.242 2.968 1.00 90.51 20 A 1 ATOM 140 C CG . TRP A 1 20 ? 7.863 4.136 4.157 1.00 87.37 20 A 1 ATOM 141 C CD1 . TRP A 1 20 ? 7.069 5.221 4.298 1.00 79.87 20 A 1 ATOM 142 C CD2 . TRP A 1 20 ? 8.644 4.037 5.377 1.00 83.57 20 A 1 ATOM 143 N NE1 . TRP A 1 20 ? 7.312 5.807 5.523 1.00 80.14 20 A 1 ATOM 144 C CE2 . TRP A 1 20 ? 8.271 5.115 6.231 1.00 83.57 20 A 1 ATOM 145 C CE3 . TRP A 1 20 ? 9.638 3.149 5.847 1.00 77.33 20 A 1 ATOM 146 C CZ2 . TRP A 1 20 ? 8.853 5.305 7.495 1.00 78.92 20 A 1 ATOM 147 C CZ3 . TRP A 1 20 ? 10.217 3.333 7.110 1.00 75.56 20 A 1 ATOM 148 C CH2 . TRP A 1 20 ? 9.832 4.404 7.933 1.00 76.70 20 A 1 ATOM 149 N N . LEU A 1 21 ? 9.068 1.906 0.275 1.00 93.11 21 A 1 ATOM 150 C CA . LEU A 1 21 ? 9.740 0.818 -0.431 1.00 92.23 21 A 1 ATOM 151 C C . LEU A 1 21 ? 10.855 1.349 -1.337 1.00 92.57 21 A 1 ATOM 152 O O . LEU A 1 21 ? 11.883 0.691 -1.494 1.00 90.92 21 A 1 ATOM 153 C CB . LEU A 1 21 ? 8.705 0.022 -1.238 1.00 91.28 21 A 1 ATOM 154 C CG . LEU A 1 21 ? 9.064 -1.464 -1.327 1.00 86.42 21 A 1 ATOM 155 C CD1 . LEU A 1 21 ? 8.526 -2.226 -0.114 1.00 80.04 21 A 1 ATOM 156 C CD2 . LEU A 1 21 ? 8.469 -2.085 -2.586 1.00 78.98 21 A 1 ATOM 157 N N . GLN A 1 22 ? 10.671 2.536 -1.911 1.00 89.98 22 A 1 ATOM 158 C CA . GLN A 1 22 ? 11.667 3.182 -2.770 1.00 89.33 22 A 1 ATOM 159 C C . GLN A 1 22 ? 12.874 3.681 -1.960 1.00 88.54 22 A 1 ATOM 160 O O . GLN A 1 22 ? 14.006 3.528 -2.416 1.00 85.99 22 A 1 ATOM 161 C CB . GLN A 1 22 ? 10.974 4.298 -3.552 1.00 86.73 22 A 1 ATOM 162 C CG . GLN A 1 22 ? 11.841 4.783 -4.711 1.00 78.45 22 A 1 ATOM 163 C CD . GLN A 1 22 ? 11.129 5.796 -5.608 1.00 72.79 22 A 1 ATOM 164 O OE1 . GLN A 1 22 ? 9.938 6.050 -5.538 1.00 67.91 22 A 1 ATOM 165 N NE2 . GLN A 1 22 ? 11.852 6.418 -6.513 1.00 64.67 22 A 1 ATOM 166 N N . GLU A 1 23 ? 12.672 4.211 -0.748 1.00 85.97 23 A 1 ATOM 167 C CA . GLU A 1 23 ? 13.768 4.598 0.157 1.00 84.46 23 A 1 ATOM 168 C C . GLU A 1 23 ? 14.488 3.383 0.750 1.00 82.67 23 A 1 ATOM 169 O O . GLU A 1 23 ? 15.703 3.423 0.939 1.00 75.43 23 A 1 ATOM 170 C CB . GLU A 1 23 ? 13.233 5.486 1.287 1.00 80.91 23 A 1 ATOM 171 C CG . GLU A 1 23 ? 13.212 6.956 0.878 1.00 71.34 23 A 1 ATOM 172 C CD . GLU A 1 23 ? 12.665 7.842 1.987 1.00 67.36 23 A 1 ATOM 173 O OE1 . GLU A 1 23 ? 13.389 8.082 2.976 1.00 59.57 23 A 1 ATOM 174 O OE2 . GLU A 1 23 ? 11.512 8.288 1.859 1.00 61.35 23 A 1 ATOM 175 N N . GLY A 1 24 ? 13.781 2.277 1.018 1.00 83.46 24 A 1 ATOM 176 C CA . GLY A 1 24 ? 14.370 1.055 1.583 1.00 81.16 24 A 1 ATOM 177 C C . GLY A 1 24 ? 15.092 0.161 0.572 1.00 80.76 24 A 1 ATOM 178 O O . GLY A 1 24 ? 15.734 -0.809 0.982 1.00 75.92 24 A 1 ATOM 179 N N . SER A 1 25 ? 14.994 0.440 -0.724 1.00 79.10 25 A 1 ATOM 180 C CA . SER A 1 25 ? 15.634 -0.337 -1.799 1.00 78.11 25 A 1 ATOM 181 C C . SER A 1 25 ? 16.926 0.308 -2.319 1.00 77.09 25 A 1 ATOM 182 O O . SER A 1 25 ? 17.445 -0.124 -3.348 1.00 71.98 25 A 1 ATOM 183 C CB . SER A 1 25 ? 14.637 -0.590 -2.932 1.00 74.23 25 A 1 ATOM 184 O OG . SER A 1 25 ? 15.165 -1.516 -3.874 1.00 63.91 25 A 1 ATOM 185 N N . ALA A 1 26 ? 17.450 1.333 -1.660 1.00 78.27 26 A 1 ATOM 186 C CA . ALA A 1 26 ? 18.726 1.973 -1.976 1.00 76.35 26 A 1 ATOM 187 C C . ALA A 1 26 ? 19.864 1.388 -1.137 1.00 71.89 26 A 1 ATOM 188 O O . ALA A 1 26 ? 19.631 1.075 0.048 1.00 64.55 26 A 1 ATOM 189 C CB . ALA A 1 26 ? 18.586 3.485 -1.809 1.00 68.21 26 A 1 ATOM 190 O OXT . ALA A 1 26 ? 20.985 1.254 -1.693 1.00 61.09 26 A 1 #