# 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_spkb13608 # _entry.id spkb13608 # 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" "C3 H7 N O2 S" 121.158 CYS y CYSTEINE C([C@@H](C(=O)O)N)S ? "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" "C4 H9 N O3" 119.119 THR y THREONINE C[C@H]([C@@H](C(=O)O)N)O ? "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 LYS 2 1 n ASN 3 1 n ASN 4 1 n LYS 5 1 n ILE 6 1 n TYR 7 1 n LEU 8 1 n LEU 9 1 n GLY 10 1 n ALA 11 1 n CYS 12 1 n LEU 13 1 n LEU 14 1 n CYS 15 1 n ALA 16 1 n VAL 17 1 n THR 18 1 n THR 19 1 n PHE 20 1 n ALA 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 @ 2025-07-07 17:21:26)" _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 89.91 _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 80.09 1 1 A LYS 2 2 81.54 1 2 A ASN 3 2 85.82 1 3 A ASN 4 2 85.75 1 4 A LYS 5 2 85.31 1 5 A ILE 6 2 89.48 1 6 A TYR 7 2 89.59 1 7 A LEU 8 2 89.87 1 8 A LEU 9 2 90.65 1 9 A GLY 10 2 95.19 1 10 A ALA 11 2 96.91 1 11 A CYS 12 2 94.99 1 12 A LEU 13 2 94.29 1 13 A LEU 14 2 94.44 1 14 A CYS 15 2 95.19 1 15 A ALA 16 2 96.74 1 16 A VAL 17 2 94.52 1 17 A THR 18 2 94.35 1 18 A THR 19 2 93.21 1 19 A PHE 20 2 88.33 1 20 A ALA 21 2 84.85 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 LYS . 2 A 2 A 3 1 n ASN . 3 A 3 A 4 1 n ASN . 4 A 4 A 5 1 n LYS . 5 A 5 A 6 1 n ILE . 6 A 6 A 7 1 n TYR . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n GLY . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n CYS . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n CYS . 15 A 15 A 16 1 n ALA . 16 A 16 A 17 1 n VAL . 17 A 17 A 18 1 n THR . 18 A 18 A 19 1 n THR . 19 A 19 A 20 1 n PHE . 20 A 20 A 21 1 n ALA . 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 ? -12.754 -0.772 9.302 1.00 86.91 1 A 1 ATOM 2 C CA . MET A 1 1 ? -11.374 -0.913 9.793 1.00 87.85 1 A 1 ATOM 3 C C . MET A 1 1 ? -10.523 0.280 9.381 1.00 88.85 1 A 1 ATOM 4 O O . MET A 1 1 ? -10.070 0.359 8.245 1.00 84.50 1 A 1 ATOM 5 C CB . MET A 1 1 ? -10.725 -2.182 9.243 1.00 83.08 1 A 1 ATOM 6 C CG . MET A 1 1 ? -11.280 -3.447 9.866 1.00 76.23 1 A 1 ATOM 7 S SD . MET A 1 1 ? -10.616 -4.923 9.104 1.00 69.26 1 A 1 ATOM 8 C CE . MET A 1 1 ? -10.274 -5.913 10.534 1.00 64.08 1 A 1 ATOM 9 N N . LYS A 1 2 ? -10.327 1.205 10.304 1.00 89.17 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -9.520 2.386 10.021 1.00 89.98 2 A 1 ATOM 11 C C . LYS A 1 2 ? -8.034 2.045 9.989 1.00 91.06 2 A 1 ATOM 12 O O . LYS A 1 2 ? -7.237 2.791 9.420 1.00 89.79 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -9.806 3.478 11.054 1.00 87.54 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -9.636 3.027 12.487 1.00 78.92 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -10.048 4.135 13.444 1.00 76.07 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -9.963 3.667 14.885 1.00 68.57 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -10.429 4.728 15.814 1.00 62.72 2 A 1 ATOM 18 N N . ASN A 1 3 ? -7.671 0.917 10.599 1.00 90.72 3 A 1 ATOM 19 C CA . ASN A 1 3 ? -6.283 0.467 10.589 1.00 92.10 3 A 1 ATOM 20 C C . ASN A 1 3 ? -5.887 -0.012 9.201 1.00 93.30 3 A 1 ATOM 21 O O . ASN A 1 3 ? -4.718 0.040 8.816 1.00 92.63 3 A 1 ATOM 22 C CB . ASN A 1 3 ? -6.076 -0.655 11.605 1.00 89.32 3 A 1 ATOM 23 C CG . ASN A 1 3 ? -6.147 -0.152 13.031 1.00 81.45 3 A 1 ATOM 24 O OD1 . ASN A 1 3 ? -5.999 1.036 13.293 1.00 73.48 3 A 1 ATOM 25 N ND2 . ASN A 1 3 ? -6.365 -1.063 13.968 1.00 73.56 3 A 1 ATOM 26 N N . ASN A 1 4 ? -6.880 -0.478 8.444 1.00 91.03 4 A 1 ATOM 27 C CA . ASN A 1 4 ? -6.639 -0.939 7.083 1.00 91.56 4 A 1 ATOM 28 C C . ASN A 1 4 ? -6.172 0.210 6.204 1.00 93.35 4 A 1 ATOM 29 O O . ASN A 1 4 ? -5.427 0.009 5.243 1.00 92.78 4 A 1 ATOM 30 C CB . ASN A 1 4 ? -7.904 -1.559 6.491 1.00 89.50 4 A 1 ATOM 31 C CG . ASN A 1 4 ? -7.625 -2.256 5.175 1.00 82.30 4 A 1 ATOM 32 O OD1 . ASN A 1 4 ? -6.546 -2.798 4.961 1.00 72.20 4 A 1 ATOM 33 N ND2 . ASN A 1 4 ? -8.598 -2.254 4.278 1.00 73.28 4 A 1 ATOM 34 N N . LYS A 1 5 ? -6.609 1.413 6.547 1.00 92.73 5 A 1 ATOM 35 C CA . LYS A 1 5 ? -6.208 2.605 5.804 1.00 93.79 5 A 1 ATOM 36 C C . LYS A 1 5 ? -4.703 2.799 5.898 1.00 94.52 5 A 1 ATOM 37 O O . LYS A 1 5 ? -4.054 3.193 4.930 1.00 93.27 5 A 1 ATOM 38 C CB . LYS A 1 5 ? -6.934 3.833 6.347 1.00 92.98 5 A 1 ATOM 39 C CG . LYS A 1 5 ? -8.444 3.738 6.243 1.00 85.22 5 A 1 ATOM 40 C CD . LYS A 1 5 ? -8.912 3.852 4.805 1.00 79.62 5 A 1 ATOM 41 C CE . LYS A 1 5 ? -8.727 5.248 4.257 1.00 71.43 5 A 1 ATOM 42 N NZ . LYS A 1 5 ? -9.319 5.393 2.901 1.00 64.19 5 A 1 ATOM 43 N N . ILE A 1 6 ? -4.154 2.510 7.067 1.00 91.79 6 A 1 ATOM 44 C CA . ILE A 1 6 ? -2.720 2.624 7.294 1.00 92.12 6 A 1 ATOM 45 C C . ILE A 1 6 ? -1.965 1.646 6.406 1.00 93.08 6 A 1 ATOM 46 O O . ILE A 1 6 ? -0.929 1.980 5.827 1.00 92.29 6 A 1 ATOM 47 C CB . ILE A 1 6 ? -2.369 2.370 8.766 1.00 92.21 6 A 1 ATOM 48 C CG1 . ILE A 1 6 ? -3.072 3.395 9.665 1.00 87.79 6 A 1 ATOM 49 C CG2 . ILE A 1 6 ? -0.860 2.429 8.972 1.00 86.88 6 A 1 ATOM 50 C CD1 . ILE A 1 6 ? -2.914 3.101 11.142 1.00 79.69 6 A 1 ATOM 51 N N . TYR A 1 7 ? -2.510 0.429 6.307 1.00 92.99 7 A 1 ATOM 52 C CA . TYR A 1 7 ? -1.885 -0.596 5.487 1.00 92.72 7 A 1 ATOM 53 C C . TYR A 1 7 ? -1.925 -0.208 4.014 1.00 93.58 7 A 1 ATOM 54 O O . TYR A 1 7 ? -0.954 -0.406 3.277 1.00 93.39 7 A 1 ATOM 55 C CB . TYR A 1 7 ? -2.590 -1.941 5.687 1.00 92.87 7 A 1 ATOM 56 C CG . TYR A 1 7 ? -2.523 -2.444 7.115 1.00 89.04 7 A 1 ATOM 57 C CD1 . TYR A 1 7 ? -1.437 -2.142 7.928 1.00 86.44 7 A 1 ATOM 58 C CD2 . TYR A 1 7 ? -3.538 -3.231 7.634 1.00 87.00 7 A 1 ATOM 59 C CE1 . TYR A 1 7 ? -1.374 -2.603 9.230 1.00 86.35 7 A 1 ATOM 60 C CE2 . TYR A 1 7 ? -3.481 -3.701 8.936 1.00 87.54 7 A 1 ATOM 61 C CZ . TYR A 1 7 ? -2.398 -3.381 9.729 1.00 87.62 7 A 1 ATOM 62 O OH . TYR A 1 7 ? -2.334 -3.838 11.018 1.00 85.50 7 A 1 ATOM 63 N N . LEU A 1 8 ? -3.047 0.362 3.594 1.00 93.23 8 A 1 ATOM 64 C CA . LEU A 1 8 ? -3.196 0.802 2.214 1.00 93.25 8 A 1 ATOM 65 C C . LEU A 1 8 ? -2.230 1.937 1.904 1.00 94.44 8 A 1 ATOM 66 O O . LEU A 1 8 ? -1.616 1.973 0.834 1.00 94.98 8 A 1 ATOM 67 C CB . LEU A 1 8 ? -4.635 1.252 1.957 1.00 93.48 8 A 1 ATOM 68 C CG . LEU A 1 8 ? -5.671 0.129 2.016 1.00 84.93 8 A 1 ATOM 69 C CD1 . LEU A 1 8 ? -7.073 0.696 1.886 1.00 81.71 8 A 1 ATOM 70 C CD2 . LEU A 1 8 ? -5.411 -0.906 0.933 1.00 82.95 8 A 1 ATOM 71 N N . LEU A 1 9 ? -2.088 2.851 2.845 1.00 93.84 9 A 1 ATOM 72 C CA . LEU A 1 9 ? -1.163 3.965 2.685 1.00 93.99 9 A 1 ATOM 73 C C . LEU A 1 9 ? 0.272 3.459 2.622 1.00 94.92 9 A 1 ATOM 74 O O . LEU A 1 9 ? 1.079 3.959 1.836 1.00 94.85 9 A 1 ATOM 75 C CB . LEU A 1 9 ? -1.324 4.951 3.842 1.00 93.80 9 A 1 ATOM 76 C CG . LEU A 1 9 ? -2.630 5.742 3.821 1.00 87.43 9 A 1 ATOM 77 C CD1 . LEU A 1 9 ? -2.776 6.549 5.102 1.00 83.06 9 A 1 ATOM 78 C CD2 . LEU A 1 9 ? -2.687 6.655 2.607 1.00 83.30 9 A 1 ATOM 79 N N . GLY A 1 10 ? 0.571 2.464 3.447 1.00 94.58 10 A 1 ATOM 80 C CA . GLY A 1 10 ? 1.898 1.864 3.450 1.00 94.62 10 A 1 ATOM 81 C C . GLY A 1 10 ? 2.212 1.198 2.128 1.00 95.79 10 A 1 ATOM 82 O O . GLY A 1 10 ? 3.314 1.332 1.596 1.00 95.75 10 A 1 ATOM 83 N N . ALA A 1 11 ? 1.227 0.483 1.587 1.00 97.06 11 A 1 ATOM 84 C CA . ALA A 1 11 ? 1.390 -0.181 0.298 1.00 97.17 11 A 1 ATOM 85 C C . ALA A 1 11 ? 1.609 0.845 -0.807 1.00 97.58 11 A 1 ATOM 86 O O . ALA A 1 11 ? 2.456 0.656 -1.683 1.00 96.53 11 A 1 ATOM 87 C CB . ALA A 1 11 ? 0.164 -1.035 -0.011 1.00 96.22 11 A 1 ATOM 88 N N . CYS A 1 12 ? 0.847 1.923 -0.753 1.00 96.31 12 A 1 ATOM 89 C CA . CYS A 1 12 ? 0.984 2.995 -1.735 1.00 96.34 12 A 1 ATOM 90 C C . CYS A 1 12 ? 2.366 3.629 -1.641 1.00 96.94 12 A 1 ATOM 91 O O . CYS A 1 12 ? 2.979 3.966 -2.652 1.00 95.85 12 A 1 ATOM 92 C CB . CYS A 1 12 ? -0.090 4.060 -1.514 1.00 95.28 12 A 1 ATOM 93 S SG . CYS A 1 12 ? -0.050 5.350 -2.773 1.00 89.20 12 A 1 ATOM 94 N N . LEU A 1 13 ? 2.843 3.777 -0.412 1.00 96.34 13 A 1 ATOM 95 C CA . LEU A 1 13 ? 4.166 4.341 -0.172 1.00 96.53 13 A 1 ATOM 96 C C . LEU A 1 13 ? 5.245 3.448 -0.762 1.00 97.07 13 A 1 ATOM 97 O O . LEU A 1 13 ? 6.183 3.933 -1.397 1.00 96.68 13 A 1 ATOM 98 C CB . LEU A 1 13 ? 4.401 4.519 1.328 1.00 96.22 13 A 1 ATOM 99 C CG . LEU A 1 13 ? 5.759 5.122 1.692 1.00 92.15 13 A 1 ATOM 100 C CD1 . LEU A 1 13 ? 5.901 6.518 1.113 1.00 89.36 13 A 1 ATOM 101 C CD2 . LEU A 1 13 ? 5.933 5.151 3.202 1.00 90.00 13 A 1 ATOM 102 N N . LEU A 1 14 ? 5.106 2.139 -0.554 1.00 97.17 14 A 1 ATOM 103 C CA . LEU A 1 14 ? 6.064 1.180 -1.088 1.00 96.84 14 A 1 ATOM 104 C C . LEU A 1 14 ? 6.084 1.234 -2.607 1.00 97.03 14 A 1 ATOM 105 O O . LEU A 1 14 ? 7.150 1.168 -3.228 1.00 96.52 14 A 1 ATOM 106 C CB . LEU A 1 14 ? 5.712 -0.232 -0.620 1.00 96.34 14 A 1 ATOM 107 C CG . LEU A 1 14 ? 5.930 -0.475 0.875 1.00 92.13 14 A 1 ATOM 108 C CD1 . LEU A 1 14 ? 5.392 -1.842 1.269 1.00 89.26 14 A 1 ATOM 109 C CD2 . LEU A 1 14 ? 7.404 -0.365 1.224 1.00 90.27 14 A 1 ATOM 110 N N . CYS A 1 15 ? 4.906 1.367 -3.208 1.00 96.98 15 A 1 ATOM 111 C CA . CYS A 1 15 ? 4.801 1.475 -4.654 1.00 96.59 15 A 1 ATOM 112 C C . CYS A 1 15 ? 5.497 2.740 -5.145 1.00 96.95 15 A 1 ATOM 113 O O . CYS A 1 15 ? 6.181 2.731 -6.165 1.00 95.89 15 A 1 ATOM 114 C CB . CYS A 1 15 ? 3.334 1.484 -5.078 1.00 95.35 15 A 1 ATOM 115 S SG . CYS A 1 15 ? 2.512 -0.094 -4.789 1.00 89.41 15 A 1 ATOM 116 N N . ALA A 1 16 ? 5.313 3.826 -4.403 1.00 96.93 16 A 1 ATOM 117 C CA . ALA A 1 16 ? 5.939 5.094 -4.756 1.00 96.90 16 A 1 ATOM 118 C C . ALA A 1 16 ? 7.455 5.003 -4.618 1.00 97.27 16 A 1 ATOM 119 O O . ALA A 1 16 ? 8.196 5.517 -5.458 1.00 96.35 16 A 1 ATOM 120 C CB . ALA A 1 16 ? 5.396 6.212 -3.875 1.00 96.26 16 A 1 ATOM 121 N N . VAL A 1 17 ? 7.911 4.335 -3.558 1.00 96.80 17 A 1 ATOM 122 C CA . VAL A 1 17 ? 9.342 4.172 -3.324 1.00 96.31 17 A 1 ATOM 123 C C . VAL A 1 17 ? 9.983 3.347 -4.429 1.00 96.48 17 A 1 ATOM 124 O O . VAL A 1 17 ? 11.018 3.726 -4.977 1.00 95.37 17 A 1 ATOM 125 C CB . VAL A 1 17 ? 9.613 3.521 -1.958 1.00 95.33 17 A 1 ATOM 126 C CG1 . VAL A 1 17 ? 11.090 3.169 -1.802 1.00 90.48 17 A 1 ATOM 127 C CG2 . VAL A 1 17 ? 9.188 4.456 -0.841 1.00 90.84 17 A 1 ATOM 128 N N . THR A 1 18 ? 9.366 2.217 -4.765 1.00 96.97 18 A 1 ATOM 129 C CA . THR A 1 18 ? 9.926 1.340 -5.790 1.00 96.60 18 A 1 ATOM 130 C C . THR A 1 18 ? 9.906 1.995 -7.168 1.00 96.72 18 A 1 ATOM 131 O O . THR A 1 18 ? 10.710 1.656 -8.036 1.00 95.41 18 A 1 ATOM 132 C CB . THR A 1 18 ? 9.193 -0.012 -5.843 1.00 95.65 18 A 1 ATOM 133 O OG1 . THR A 1 18 ? 9.892 -0.905 -6.719 1.00 90.03 18 A 1 ATOM 134 C CG2 . THR A 1 18 ? 7.777 0.140 -6.337 1.00 89.04 18 A 1 ATOM 135 N N . THR A 1 19 ? 8.993 2.932 -7.365 1.00 96.17 19 A 1 ATOM 136 C CA . THR A 1 19 ? 8.893 3.620 -8.650 1.00 95.52 19 A 1 ATOM 137 C C . THR A 1 19 ? 9.791 4.849 -8.713 1.00 95.31 19 A 1 ATOM 138 O O . THR A 1 19 ? 10.271 5.217 -9.789 1.00 93.72 19 A 1 ATOM 139 C CB . THR A 1 19 ? 7.448 4.048 -8.949 1.00 94.46 19 A 1 ATOM 140 O OG1 . THR A 1 19 ? 6.915 4.783 -7.857 1.00 89.61 19 A 1 ATOM 141 C CG2 . THR A 1 19 ? 6.577 2.843 -9.220 1.00 87.65 19 A 1 ATOM 142 N N . PHE A 1 20 ? 10.006 5.478 -7.552 1.00 93.60 20 A 1 ATOM 143 C CA . PHE A 1 20 ? 10.812 6.694 -7.508 1.00 93.00 20 A 1 ATOM 144 C C . PHE A 1 20 ? 12.157 6.491 -6.818 1.00 93.95 20 A 1 ATOM 145 O O . PHE A 1 20 ? 12.871 7.457 -6.543 1.00 92.80 20 A 1 ATOM 146 C CB . PHE A 1 20 ? 10.034 7.815 -6.816 1.00 92.03 20 A 1 ATOM 147 C CG . PHE A 1 20 ? 8.810 8.250 -7.579 1.00 88.69 20 A 1 ATOM 148 C CD1 . PHE A 1 20 ? 8.935 8.906 -8.793 1.00 84.29 20 A 1 ATOM 149 C CD2 . PHE A 1 20 ? 7.541 8.009 -7.078 1.00 84.38 20 A 1 ATOM 150 C CE1 . PHE A 1 20 ? 7.809 9.310 -9.495 1.00 83.26 20 A 1 ATOM 151 C CE2 . PHE A 1 20 ? 6.412 8.416 -7.781 1.00 82.69 20 A 1 ATOM 152 C CZ . PHE A 1 20 ? 6.549 9.068 -8.990 1.00 82.98 20 A 1 ATOM 153 N N . ALA A 1 21 ? 12.512 5.249 -6.548 1.00 91.86 21 A 1 ATOM 154 C CA . ALA A 1 21 ? 13.774 4.952 -5.893 1.00 89.50 21 A 1 ATOM 155 C C . ALA A 1 21 ? 14.580 3.975 -6.734 1.00 86.15 21 A 1 ATOM 156 O O . ALA A 1 21 ? 13.967 3.083 -7.361 1.00 81.74 21 A 1 ATOM 157 C CB . ALA A 1 21 ? 13.546 4.406 -4.488 1.00 84.71 21 A 1 ATOM 158 O OXT . ALA A 1 21 ? 15.816 4.085 -6.759 1.00 75.14 21 A 1 #