# 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_spkb20974 # _entry.id spkb20974 # 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" "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 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" "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" "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 PHE 2 1 n ALA 3 1 n VAL 4 1 n ASN 5 1 n LEU 6 1 n LYS 7 1 n ILE 8 1 n CYS 9 1 n ILE 10 1 n PHE 11 1 n LEU 12 1 n SER 13 1 n LEU 14 1 n VAL 15 1 n SER 16 1 n PHE 17 1 n LEU 18 1 n LEU 19 1 n GLN 20 1 n CYS 21 1 n LYS 22 1 n ASN 23 1 n THR 24 1 n LEU 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 @ 2025-07-10 18:39:32)" _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 87.67 _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 75.78 1 1 A PHE 2 2 79.94 1 2 A ALA 3 2 88.68 1 3 A VAL 4 2 86.62 1 4 A ASN 5 2 83.10 1 5 A LEU 6 2 88.48 1 6 A LYS 7 2 86.13 1 7 A ILE 8 2 91.06 1 8 A CYS 9 2 91.83 1 9 A ILE 10 2 89.64 1 10 A PHE 11 2 88.51 1 11 A LEU 12 2 89.82 1 12 A SER 13 2 91.23 1 13 A LEU 14 2 90.33 1 14 A VAL 15 2 93.41 1 15 A SER 16 2 92.87 1 16 A PHE 17 2 91.48 1 17 A LEU 18 2 92.54 1 18 A LEU 19 2 92.16 1 19 A GLN 20 2 86.88 1 20 A CYS 21 2 92.33 1 21 A LYS 22 2 85.87 1 22 A ASN 23 2 86.77 1 23 A THR 24 2 88.00 1 24 A LEU 25 2 84.71 1 25 A ALA 26 2 75.14 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 PHE . 2 A 2 A 3 1 n ALA . 3 A 3 A 4 1 n VAL . 4 A 4 A 5 1 n ASN . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n LYS . 7 A 7 A 8 1 n ILE . 8 A 8 A 9 1 n CYS . 9 A 9 A 10 1 n ILE . 10 A 10 A 11 1 n PHE . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n SER . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n VAL . 15 A 15 A 16 1 n SER . 16 A 16 A 17 1 n PHE . 17 A 17 A 18 1 n LEU . 18 A 18 A 19 1 n LEU . 19 A 19 A 20 1 n GLN . 20 A 20 A 21 1 n CYS . 21 A 21 A 22 1 n LYS . 22 A 22 A 23 1 n ASN . 23 A 23 A 24 1 n THR . 24 A 24 A 25 1 n LEU . 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 ? -18.155 3.632 7.542 1.00 81.36 1 A 1 ATOM 2 C CA . MET A 1 1 ? -16.810 4.240 7.455 1.00 84.60 1 A 1 ATOM 3 C C . MET A 1 1 ? -15.670 3.215 7.484 1.00 84.34 1 A 1 ATOM 4 O O . MET A 1 1 ? -14.687 3.424 6.792 1.00 82.40 1 A 1 ATOM 5 C CB . MET A 1 1 ? -16.634 5.326 8.526 1.00 78.03 1 A 1 ATOM 6 C CG . MET A 1 1 ? -16.740 6.715 7.881 1.00 71.03 1 A 1 ATOM 7 S SD . MET A 1 1 ? -16.926 8.030 9.077 1.00 64.13 1 A 1 ATOM 8 C CE . MET A 1 1 ? -16.521 9.469 8.070 1.00 60.36 1 A 1 ATOM 9 N N . PHE A 1 2 ? -15.819 2.098 8.202 1.00 85.04 2 A 1 ATOM 10 C CA . PHE A 1 2 ? -14.780 1.058 8.282 1.00 87.27 2 A 1 ATOM 11 C C . PHE A 1 2 ? -14.379 0.458 6.928 1.00 88.60 2 A 1 ATOM 12 O O . PHE A 1 2 ? -13.196 0.209 6.691 1.00 88.02 2 A 1 ATOM 13 C CB . PHE A 1 2 ? -15.255 -0.048 9.229 1.00 86.43 2 A 1 ATOM 14 C CG . PHE A 1 2 ? -15.199 0.369 10.681 1.00 78.80 2 A 1 ATOM 15 C CD1 . PHE A 1 2 ? -13.972 0.314 11.360 1.00 74.61 2 A 1 ATOM 16 C CD2 . PHE A 1 2 ? -16.348 0.816 11.348 1.00 73.98 2 A 1 ATOM 17 C CE1 . PHE A 1 2 ? -13.885 0.707 12.701 1.00 71.98 2 A 1 ATOM 18 C CE2 . PHE A 1 2 ? -16.267 1.214 12.694 1.00 73.44 2 A 1 ATOM 19 C CZ . PHE A 1 2 ? -15.034 1.158 13.367 1.00 71.19 2 A 1 ATOM 20 N N . ALA A 1 3 ? -15.333 0.281 5.994 1.00 87.20 3 A 1 ATOM 21 C CA . ALA A 1 3 ? -15.042 -0.293 4.680 1.00 89.63 3 A 1 ATOM 22 C C . ALA A 1 3 ? -14.118 0.589 3.818 1.00 90.06 3 A 1 ATOM 23 O O . ALA A 1 3 ? -13.318 0.069 3.039 1.00 88.76 3 A 1 ATOM 24 C CB . ALA A 1 3 ? -16.377 -0.553 3.966 1.00 87.74 3 A 1 ATOM 25 N N . VAL A 1 4 ? -14.206 1.911 3.961 1.00 89.85 4 A 1 ATOM 26 C CA . VAL A 1 4 ? -13.329 2.856 3.249 1.00 90.16 4 A 1 ATOM 27 C C . VAL A 1 4 ? -11.913 2.791 3.818 1.00 90.44 4 A 1 ATOM 28 O O . VAL A 1 4 ? -10.955 2.687 3.054 1.00 89.71 4 A 1 ATOM 29 C CB . VAL A 1 4 ? -13.896 4.288 3.300 1.00 88.67 4 A 1 ATOM 30 C CG1 . VAL A 1 4 ? -12.990 5.277 2.565 1.00 78.94 4 A 1 ATOM 31 C CG2 . VAL A 1 4 ? -15.282 4.349 2.648 1.00 78.56 4 A 1 ATOM 32 N N . ASN A 1 5 ? -11.775 2.753 5.138 1.00 88.69 5 A 1 ATOM 33 C CA . ASN A 1 5 ? -10.475 2.598 5.792 1.00 89.14 5 A 1 ATOM 34 C C . ASN A 1 5 ? -9.799 1.287 5.401 1.00 89.07 5 A 1 ATOM 35 O O . ASN A 1 5 ? -8.609 1.280 5.098 1.00 89.61 5 A 1 ATOM 36 C CB . ASN A 1 5 ? -10.639 2.697 7.318 1.00 87.06 5 A 1 ATOM 37 C CG . ASN A 1 5 ? -10.280 4.073 7.851 1.00 77.27 5 A 1 ATOM 38 O OD1 . ASN A 1 5 ? -9.775 4.935 7.159 1.00 71.63 5 A 1 ATOM 39 N ND2 . ASN A 1 5 ? -10.510 4.312 9.121 1.00 72.33 5 A 1 ATOM 40 N N . LEU A 1 6 ? -10.557 0.193 5.334 1.00 90.71 6 A 1 ATOM 41 C CA . LEU A 1 6 ? -10.023 -1.101 4.915 1.00 91.58 6 A 1 ATOM 42 C C . LEU A 1 6 ? -9.484 -1.051 3.479 1.00 92.03 6 A 1 ATOM 43 O O . LEU A 1 6 ? -8.383 -1.538 3.222 1.00 92.09 6 A 1 ATOM 44 C CB . LEU A 1 6 ? -11.121 -2.168 5.075 1.00 91.92 6 A 1 ATOM 45 C CG . LEU A 1 6 ? -10.621 -3.592 4.787 1.00 85.85 6 A 1 ATOM 46 C CD1 . LEU A 1 6 ? -9.585 -4.052 5.815 1.00 80.67 6 A 1 ATOM 47 C CD2 . LEU A 1 6 ? -11.800 -4.560 4.817 1.00 82.98 6 A 1 ATOM 48 N N . LYS A 1 7 ? -10.218 -0.425 2.550 1.00 91.97 7 A 1 ATOM 49 C CA . LYS A 1 7 ? -9.763 -0.255 1.162 1.00 92.12 7 A 1 ATOM 50 C C . LYS A 1 7 ? -8.481 0.576 1.084 1.00 92.40 7 A 1 ATOM 51 O O . LYS A 1 7 ? -7.572 0.211 0.341 1.00 91.80 7 A 1 ATOM 52 C CB . LYS A 1 7 ? -10.863 0.387 0.305 1.00 92.48 7 A 1 ATOM 53 C CG . LYS A 1 7 ? -12.005 -0.585 -0.001 1.00 86.49 7 A 1 ATOM 54 C CD . LYS A 1 7 ? -13.074 0.110 -0.852 1.00 81.89 7 A 1 ATOM 55 C CE . LYS A 1 7 ? -14.218 -0.857 -1.169 1.00 76.97 7 A 1 ATOM 56 N NZ . LYS A 1 7 ? -15.202 -0.258 -2.103 1.00 69.05 7 A 1 ATOM 57 N N . ILE A 1 8 ? -8.394 1.644 1.861 1.00 92.25 8 A 1 ATOM 58 C CA . ILE A 1 8 ? -7.201 2.492 1.930 1.00 92.60 8 A 1 ATOM 59 C C . ILE A 1 8 ? -6.019 1.699 2.502 1.00 92.84 8 A 1 ATOM 60 O O . ILE A 1 8 ? -4.939 1.729 1.919 1.00 92.64 8 A 1 ATOM 61 C CB . ILE A 1 8 ? -7.495 3.778 2.735 1.00 93.24 8 A 1 ATOM 62 C CG1 . ILE A 1 8 ? -8.500 4.671 1.972 1.00 90.85 8 A 1 ATOM 63 C CG2 . ILE A 1 8 ? -6.199 4.566 3.004 1.00 89.48 8 A 1 ATOM 64 C CD1 . ILE A 1 8 ? -9.084 5.804 2.821 1.00 84.55 8 A 1 ATOM 65 N N . CYS A 1 9 ? -6.215 0.950 3.581 1.00 93.80 9 A 1 ATOM 66 C CA . CYS A 1 9 ? -5.164 0.117 4.166 1.00 94.08 9 A 1 ATOM 67 C C . CYS A 1 9 ? -4.647 -0.937 3.178 1.00 94.47 9 A 1 ATOM 68 O O . CYS A 1 9 ? -3.437 -1.088 3.034 1.00 93.70 9 A 1 ATOM 69 C CB . CYS A 1 9 ? -5.688 -0.557 5.440 1.00 92.80 9 A 1 ATOM 70 S SG . CYS A 1 9 ? -5.847 0.655 6.776 1.00 82.12 9 A 1 ATOM 71 N N . ILE A 1 10 ? -5.551 -1.621 2.476 1.00 89.62 10 A 1 ATOM 72 C CA . ILE A 1 10 ? -5.171 -2.606 1.452 1.00 90.52 10 A 1 ATOM 73 C C . ILE A 1 10 ? -4.377 -1.928 0.332 1.00 91.67 10 A 1 ATOM 74 O O . ILE A 1 10 ? -3.334 -2.438 -0.079 1.00 91.90 10 A 1 ATOM 75 C CB . ILE A 1 10 ? -6.423 -3.333 0.910 1.00 91.28 10 A 1 ATOM 76 C CG1 . ILE A 1 10 ? -7.030 -4.239 2.005 1.00 89.62 10 A 1 ATOM 77 C CG2 . ILE A 1 10 ? -6.081 -4.184 -0.333 1.00 88.02 10 A 1 ATOM 78 C CD1 . ILE A 1 10 ? -8.442 -4.734 1.681 1.00 84.46 10 A 1 ATOM 79 N N . PHE A 1 11 ? -4.837 -0.771 -0.141 1.00 89.71 11 A 1 ATOM 80 C CA . PHE A 1 11 ? -4.150 -0.019 -1.185 1.00 90.32 11 A 1 ATOM 81 C C . PHE A 1 11 ? -2.751 0.424 -0.742 1.00 91.23 11 A 1 ATOM 82 O O . PHE A 1 11 ? -1.782 0.196 -1.467 1.00 91.19 11 A 1 ATOM 83 C CB . PHE A 1 11 ? -5.017 1.173 -1.598 1.00 91.13 11 A 1 ATOM 84 C CG . PHE A 1 11 ? -4.404 1.982 -2.721 1.00 88.93 11 A 1 ATOM 85 C CD1 . PHE A 1 11 ? -3.688 3.160 -2.437 1.00 85.98 11 A 1 ATOM 86 C CD2 . PHE A 1 11 ? -4.516 1.532 -4.045 1.00 87.63 11 A 1 ATOM 87 C CE1 . PHE A 1 11 ? -3.093 3.893 -3.476 1.00 85.34 11 A 1 ATOM 88 C CE2 . PHE A 1 11 ? -3.918 2.265 -5.087 1.00 85.57 11 A 1 ATOM 89 C CZ . PHE A 1 11 ? -3.208 3.442 -4.800 1.00 86.62 11 A 1 ATOM 90 N N . LEU A 1 12 ? -2.622 0.977 0.453 1.00 93.36 12 A 1 ATOM 91 C CA . LEU A 1 12 ? -1.330 1.396 1.002 1.00 92.84 12 A 1 ATOM 92 C C . LEU A 1 12 ? -0.382 0.209 1.200 1.00 93.52 12 A 1 ATOM 93 O O . LEU A 1 12 ? 0.804 0.319 0.885 1.00 93.70 12 A 1 ATOM 94 C CB . LEU A 1 12 ? -1.551 2.132 2.334 1.00 92.87 12 A 1 ATOM 95 C CG . LEU A 1 12 ? -2.165 3.535 2.192 1.00 85.96 12 A 1 ATOM 96 C CD1 . LEU A 1 12 ? -2.489 4.084 3.581 1.00 81.91 12 A 1 ATOM 97 C CD2 . LEU A 1 12 ? -1.219 4.517 1.502 1.00 84.40 12 A 1 ATOM 98 N N . SER A 1 13 ? -0.888 -0.927 1.655 1.00 93.27 13 A 1 ATOM 99 C CA . SER A 1 13 ? -0.094 -2.154 1.777 1.00 93.20 13 A 1 ATOM 100 C C . SER A 1 13 ? 0.401 -2.639 0.414 1.00 94.14 13 A 1 ATOM 101 O O . SER A 1 13 ? 1.568 -2.998 0.278 1.00 93.13 13 A 1 ATOM 102 C CB . SER A 1 13 ? -0.911 -3.259 2.452 1.00 92.03 13 A 1 ATOM 103 O OG . SER A 1 13 ? -1.243 -2.891 3.778 1.00 81.64 13 A 1 ATOM 104 N N . LEU A 1 14 ? -0.455 -2.588 -0.603 1.00 93.50 14 A 1 ATOM 105 C CA . LEU A 1 14 ? -0.084 -2.964 -1.966 1.00 93.88 14 A 1 ATOM 106 C C . LEU A 1 14 ? 0.977 -2.023 -2.545 1.00 94.36 14 A 1 ATOM 107 O O . LEU A 1 14 ? 1.963 -2.488 -3.110 1.00 94.51 14 A 1 ATOM 108 C CB . LEU A 1 14 ? -1.355 -2.987 -2.832 1.00 94.28 14 A 1 ATOM 109 C CG . LEU A 1 14 ? -1.113 -3.542 -4.248 1.00 85.36 14 A 1 ATOM 110 C CD1 . LEU A 1 14 ? -0.836 -5.043 -4.220 1.00 81.85 14 A 1 ATOM 111 C CD2 . LEU A 1 14 ? -2.347 -3.295 -5.115 1.00 84.87 14 A 1 ATOM 112 N N . VAL A 1 15 ? 0.815 -0.715 -2.372 1.00 95.60 15 A 1 ATOM 113 C CA . VAL A 1 15 ? 1.796 0.284 -2.821 1.00 94.97 15 A 1 ATOM 114 C C . VAL A 1 15 ? 3.132 0.093 -2.107 1.00 95.08 15 A 1 ATOM 115 O O . VAL A 1 15 ? 4.178 0.117 -2.755 1.00 94.41 15 A 1 ATOM 116 C CB . VAL A 1 15 ? 1.254 1.713 -2.619 1.00 94.28 15 A 1 ATOM 117 C CG1 . VAL A 1 15 ? 2.314 2.789 -2.869 1.00 89.71 15 A 1 ATOM 118 C CG2 . VAL A 1 15 ? 0.103 1.982 -3.593 1.00 89.85 15 A 1 ATOM 119 N N . SER A 1 16 ? 3.115 -0.157 -0.808 1.00 95.12 16 A 1 ATOM 120 C CA . SER A 1 16 ? 4.331 -0.422 -0.033 1.00 94.50 16 A 1 ATOM 121 C C . SER A 1 16 ? 5.037 -1.691 -0.515 1.00 94.74 16 A 1 ATOM 122 O O . SER A 1 16 ? 6.255 -1.691 -0.683 1.00 94.02 16 A 1 ATOM 123 C CB . SER A 1 16 ? 4.001 -0.552 1.457 1.00 93.89 16 A 1 ATOM 124 O OG . SER A 1 16 ? 3.406 0.638 1.943 1.00 84.93 16 A 1 ATOM 125 N N . PHE A 1 17 ? 4.279 -2.746 -0.798 1.00 94.39 17 A 1 ATOM 126 C CA . PHE A 1 17 ? 4.814 -3.986 -1.353 1.00 93.95 17 A 1 ATOM 127 C C . PHE A 1 17 ? 5.443 -3.769 -2.733 1.00 94.78 17 A 1 ATOM 128 O O . PHE A 1 17 ? 6.578 -4.184 -2.965 1.00 94.21 17 A 1 ATOM 129 C CB . PHE A 1 17 ? 3.691 -5.023 -1.410 1.00 93.99 17 A 1 ATOM 130 C CG . PHE A 1 17 ? 4.144 -6.341 -1.992 1.00 92.05 17 A 1 ATOM 131 C CD1 . PHE A 1 17 ? 3.851 -6.667 -3.329 1.00 88.58 17 A 1 ATOM 132 C CD2 . PHE A 1 17 ? 4.891 -7.228 -1.201 1.00 90.19 17 A 1 ATOM 133 C CE1 . PHE A 1 17 ? 4.293 -7.878 -3.870 1.00 87.85 17 A 1 ATOM 134 C CE2 . PHE A 1 17 ? 5.336 -8.441 -1.745 1.00 88.39 17 A 1 ATOM 135 C CZ . PHE A 1 17 ? 5.037 -8.762 -3.075 1.00 87.88 17 A 1 ATOM 136 N N . LEU A 1 18 ? 4.763 -3.051 -3.621 1.00 95.19 18 A 1 ATOM 137 C CA . LEU A 1 18 ? 5.292 -2.733 -4.949 1.00 94.86 18 A 1 ATOM 138 C C . LEU A 1 18 ? 6.559 -1.878 -4.873 1.00 95.09 18 A 1 ATOM 139 O O . LEU A 1 18 ? 7.497 -2.102 -5.638 1.00 94.66 18 A 1 ATOM 140 C CB . LEU A 1 18 ? 4.207 -2.006 -5.763 1.00 94.95 18 A 1 ATOM 141 C CG . LEU A 1 18 ? 3.037 -2.902 -6.203 1.00 90.42 18 A 1 ATOM 142 C CD1 . LEU A 1 18 ? 1.941 -2.029 -6.818 1.00 87.02 18 A 1 ATOM 143 C CD2 . LEU A 1 18 ? 3.469 -3.937 -7.242 1.00 88.16 18 A 1 ATOM 144 N N . LEU A 1 19 ? 6.613 -0.939 -3.936 1.00 96.04 19 A 1 ATOM 145 C CA . LEU A 1 19 ? 7.798 -0.120 -3.708 1.00 95.40 19 A 1 ATOM 146 C C . LEU A 1 19 ? 8.973 -0.962 -3.202 1.00 95.40 19 A 1 ATOM 147 O O . LEU A 1 19 ? 10.094 -0.792 -3.682 1.00 94.85 19 A 1 ATOM 148 C CB . LEU A 1 19 ? 7.434 1.008 -2.733 1.00 95.36 19 A 1 ATOM 149 C CG . LEU A 1 19 ? 8.556 2.039 -2.545 1.00 88.63 19 A 1 ATOM 150 C CD1 . LEU A 1 19 ? 8.844 2.813 -3.834 1.00 85.16 19 A 1 ATOM 151 C CD2 . LEU A 1 19 ? 8.148 3.040 -1.467 1.00 86.44 19 A 1 ATOM 152 N N . GLN A 1 20 ? 8.732 -1.894 -2.289 1.00 95.38 20 A 1 ATOM 153 C CA . GLN A 1 20 ? 9.754 -2.836 -1.830 1.00 94.67 20 A 1 ATOM 154 C C . GLN A 1 20 ? 10.243 -3.731 -2.970 1.00 94.67 20 A 1 ATOM 155 O O . GLN A 1 20 ? 11.454 -3.871 -3.146 1.00 92.91 20 A 1 ATOM 156 C CB . GLN A 1 20 ? 9.209 -3.699 -0.687 1.00 93.79 20 A 1 ATOM 157 C CG . GLN A 1 20 ? 9.163 -2.922 0.637 1.00 84.45 20 A 1 ATOM 158 C CD . GLN A 1 20 ? 8.622 -3.765 1.786 1.00 79.66 20 A 1 ATOM 159 O OE1 . GLN A 1 20 ? 8.050 -4.831 1.621 1.00 75.60 20 A 1 ATOM 160 N NE2 . GLN A 1 20 ? 8.785 -3.326 3.015 1.00 70.80 20 A 1 ATOM 161 N N . CYS A 1 21 ? 9.334 -4.262 -3.787 1.00 94.39 21 A 1 ATOM 162 C CA . CYS A 1 21 ? 9.710 -5.052 -4.956 1.00 94.23 21 A 1 ATOM 163 C C . CYS A 1 21 ? 10.583 -4.247 -5.924 1.00 93.93 21 A 1 ATOM 164 O O . CYS A 1 21 ? 11.599 -4.751 -6.386 1.00 93.38 21 A 1 ATOM 165 C CB . CYS A 1 21 ? 8.448 -5.560 -5.670 1.00 93.38 21 A 1 ATOM 166 S SG . CYS A 1 21 ? 7.631 -6.831 -4.677 1.00 84.69 21 A 1 ATOM 167 N N . LYS A 1 22 ? 10.222 -2.993 -6.188 1.00 94.51 22 A 1 ATOM 168 C CA . LYS A 1 22 ? 11.022 -2.108 -7.038 1.00 93.45 22 A 1 ATOM 169 C C . LYS A 1 22 ? 12.418 -1.877 -6.461 1.00 92.87 22 A 1 ATOM 170 O O . LYS A 1 22 ? 13.392 -1.958 -7.203 1.00 92.30 22 A 1 ATOM 171 C CB . LYS A 1 22 ? 10.269 -0.790 -7.248 1.00 93.49 22 A 1 ATOM 172 C CG . LYS A 1 22 ? 11.017 0.111 -8.231 1.00 85.09 22 A 1 ATOM 173 C CD . LYS A 1 22 ? 10.315 1.454 -8.404 1.00 80.24 22 A 1 ATOM 174 C CE . LYS A 1 22 ? 11.183 2.332 -9.312 1.00 73.90 22 A 1 ATOM 175 N NZ . LYS A 1 22 ? 10.618 3.687 -9.466 1.00 66.98 22 A 1 ATOM 176 N N . ASN A 1 23 ? 12.521 -1.623 -5.168 1.00 93.35 23 A 1 ATOM 177 C CA . ASN A 1 23 ? 13.809 -1.393 -4.512 1.00 92.75 23 A 1 ATOM 178 C C . ASN A 1 23 ? 14.668 -2.659 -4.431 1.00 92.61 23 A 1 ATOM 179 O O . ASN A 1 23 ? 15.885 -2.557 -4.378 1.00 91.64 23 A 1 ATOM 180 C CB . ASN A 1 23 ? 13.561 -0.821 -3.109 1.00 91.40 23 A 1 ATOM 181 C CG . ASN A 1 23 ? 13.041 0.607 -3.119 1.00 82.81 23 A 1 ATOM 182 O OD1 . ASN A 1 23 ? 13.091 1.335 -4.094 1.00 73.84 23 A 1 ATOM 183 N ND2 . ASN A 1 23 ? 12.538 1.063 -1.989 1.00 75.72 23 A 1 ATOM 184 N N . THR A 1 24 ? 14.057 -3.833 -4.435 1.00 93.03 24 A 1 ATOM 185 C CA . THR A 1 24 ? 14.778 -5.119 -4.434 1.00 92.22 24 A 1 ATOM 186 C C . THR A 1 24 ? 15.249 -5.515 -5.836 1.00 91.62 24 A 1 ATOM 187 O O . THR A 1 24 ? 16.208 -6.269 -5.969 1.00 88.02 24 A 1 ATOM 188 C CB . THR A 1 24 ? 13.892 -6.224 -3.838 1.00 90.56 24 A 1 ATOM 189 O OG1 . THR A 1 24 ? 13.370 -5.819 -2.588 1.00 82.34 24 A 1 ATOM 190 C CG2 . THR A 1 24 ? 14.645 -7.520 -3.582 1.00 78.21 24 A 1 ATOM 191 N N . LEU A 1 25 ? 14.581 -5.017 -6.872 1.00 91.00 25 A 1 ATOM 192 C CA . LEU A 1 25 ? 14.924 -5.275 -8.272 1.00 91.19 25 A 1 ATOM 193 C C . LEU A 1 25 ? 15.912 -4.254 -8.851 1.00 90.48 25 A 1 ATOM 194 O O . LEU A 1 25 ? 16.416 -4.482 -9.951 1.00 88.23 25 A 1 ATOM 195 C CB . LEU A 1 25 ? 13.620 -5.295 -9.096 1.00 89.48 25 A 1 ATOM 196 C CG . LEU A 1 25 ? 12.820 -6.599 -8.950 1.00 79.75 25 A 1 ATOM 197 C CD1 . LEU A 1 25 ? 11.371 -6.378 -9.383 1.00 74.20 25 A 1 ATOM 198 C CD2 . LEU A 1 25 ? 13.405 -7.696 -9.836 1.00 73.33 25 A 1 ATOM 199 N N . ALA A 1 26 ? 16.148 -3.155 -8.144 1.00 84.33 26 A 1 ATOM 200 C CA . ALA A 1 26 ? 17.075 -2.094 -8.550 1.00 81.35 26 A 1 ATOM 201 C C . ALA A 1 26 ? 18.469 -2.314 -7.958 1.00 75.73 26 A 1 ATOM 202 O O . ALA A 1 26 ? 19.453 -2.025 -8.671 1.00 70.32 26 A 1 ATOM 203 C CB . ALA A 1 26 ? 16.489 -0.744 -8.127 1.00 74.81 26 A 1 ATOM 204 O OXT . ALA A 1 26 ? 18.540 -2.743 -6.777 1.00 64.33 26 A 1 #