# 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_spkb39444 # _entry.id spkb39444 # 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" "C6 H15 N4 O2" 175.209 ARG y ARGININE C(C[C@@H](C(=O)O)N)CNC(=[NH2+])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" "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" "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 ARG 2 1 n THR 3 1 n GLN 4 1 n ARG 5 1 n LEU 6 1 n LYS 7 1 n LYS 8 1 n LEU 9 1 n ALA 10 1 n LEU 11 1 n VAL 12 1 n CYS 13 1 n ALA 14 1 n LEU 15 1 n GLY 16 1 n PHE 17 1 n ALA 18 1 n CYS 19 1 n ILE 20 1 n THR 21 1 n THR 22 1 n ALA 23 1 n GLN 24 1 n ALA 25 # _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 @ 2025-07-09 08:55:40)" _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 88.82 _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 77.59 1 1 A ARG 2 2 78.73 1 2 A THR 3 2 90.48 1 3 A GLN 4 2 83.42 1 4 A ARG 5 2 81.64 1 5 A LEU 6 2 90.37 1 6 A LYS 7 2 87.74 1 7 A LYS 8 2 88.59 1 8 A LEU 9 2 89.54 1 9 A ALA 10 2 96.81 1 10 A LEU 11 2 91.98 1 11 A VAL 12 2 94.51 1 12 A CYS 13 2 93.97 1 13 A ALA 14 2 97.33 1 14 A LEU 15 2 93.35 1 15 A GLY 16 2 96.73 1 16 A PHE 17 2 91.43 1 17 A ALA 18 2 95.49 1 18 A CYS 19 2 93.06 1 19 A ILE 20 2 92.48 1 20 A THR 21 2 92.95 1 21 A THR 22 2 92.07 1 22 A ALA 23 2 93.13 1 23 A GLN 24 2 79.15 1 24 A ALA 25 2 82.27 1 25 # _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 ARG . 2 A 2 A 3 1 n THR . 3 A 3 A 4 1 n GLN . 4 A 4 A 5 1 n ARG . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n LYS . 7 A 7 A 8 1 n LYS . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n VAL . 12 A 12 A 13 1 n CYS . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n LEU . 15 A 15 A 16 1 n GLY . 16 A 16 A 17 1 n PHE . 17 A 17 A 18 1 n ALA . 18 A 18 A 19 1 n CYS . 19 A 19 A 20 1 n ILE . 20 A 20 A 21 1 n THR . 21 A 21 A 22 1 n THR . 22 A 22 A 23 1 n ALA . 23 A 23 A 24 1 n GLN . 24 A 24 A 25 1 n ALA . 25 A 25 # _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 ? -14.716 11.891 7.431 1.00 84.24 1 A 1 ATOM 2 C CA . MET A 1 1 ? -13.960 10.642 7.638 1.00 85.65 1 A 1 ATOM 3 C C . MET A 1 1 ? -12.470 10.867 7.440 1.00 88.00 1 A 1 ATOM 4 O O . MET A 1 1 ? -12.044 11.276 6.366 1.00 82.95 1 A 1 ATOM 5 C CB . MET A 1 1 ? -14.420 9.573 6.654 1.00 79.31 1 A 1 ATOM 6 C CG . MET A 1 1 ? -15.839 9.110 6.922 1.00 73.68 1 A 1 ATOM 7 S SD . MET A 1 1 ? -16.366 7.838 5.768 1.00 66.54 1 A 1 ATOM 8 C CE . MET A 1 1 ? -17.987 7.491 6.392 1.00 60.31 1 A 1 ATOM 9 N N . ARG A 1 2 ? -11.707 10.621 8.469 1.00 91.47 2 A 1 ATOM 10 C CA . ARG A 1 2 ? -10.256 10.780 8.398 1.00 92.69 2 A 1 ATOM 11 C C . ARG A 1 2 ? -9.575 9.430 8.201 1.00 94.44 2 A 1 ATOM 12 O O . ARG A 1 2 ? -8.468 9.357 7.678 1.00 92.52 2 A 1 ATOM 13 C CB . ARG A 1 2 ? -9.751 11.443 9.678 1.00 89.56 2 A 1 ATOM 14 C CG . ARG A 1 2 ? -10.211 12.890 9.795 1.00 77.60 2 A 1 ATOM 15 C CD . ARG A 1 2 ? -9.782 13.494 11.112 1.00 75.43 2 A 1 ATOM 16 N NE . ARG A 1 2 ? -10.195 14.894 11.214 1.00 68.48 2 A 1 ATOM 17 C CZ . ARG A 1 2 ? -10.258 15.566 12.358 1.00 65.50 2 A 1 ATOM 18 N NH1 . ARG A 1 2 ? -9.938 14.985 13.496 1.00 60.90 2 A 1 ATOM 19 N NH2 . ARG A 1 2 ? -10.644 16.827 12.354 1.00 57.47 2 A 1 ATOM 20 N N . THR A 1 3 ? -10.244 8.386 8.617 1.00 94.14 3 A 1 ATOM 21 C CA . THR A 1 3 ? -9.706 7.036 8.480 1.00 94.60 3 A 1 ATOM 22 C C . THR A 1 3 ? -9.667 6.603 7.023 1.00 95.48 3 A 1 ATOM 23 O O . THR A 1 3 ? -8.848 5.765 6.642 1.00 93.44 3 A 1 ATOM 24 C CB . THR A 1 3 ? -10.548 6.029 9.269 1.00 92.76 3 A 1 ATOM 25 O OG1 . THR A 1 3 ? -11.923 6.242 9.008 1.00 82.36 3 A 1 ATOM 26 C CG2 . THR A 1 3 ? -10.288 6.168 10.755 1.00 80.58 3 A 1 ATOM 27 N N . GLN A 1 4 ? -10.549 7.189 6.226 1.00 92.80 4 A 1 ATOM 28 C CA . GLN A 1 4 ? -10.590 6.871 4.797 1.00 92.73 4 A 1 ATOM 29 C C . GLN A 1 4 ? -9.258 7.193 4.146 1.00 94.23 4 A 1 ATOM 30 O O . GLN A 1 4 ? -8.767 6.450 3.296 1.00 91.03 4 A 1 ATOM 31 C CB . GLN A 1 4 ? -11.711 7.659 4.118 1.00 90.09 4 A 1 ATOM 32 C CG . GLN A 1 4 ? -12.015 7.148 2.722 1.00 79.38 4 A 1 ATOM 33 C CD . GLN A 1 4 ? -11.593 8.142 1.654 1.00 75.09 4 A 1 ATOM 34 O OE1 . GLN A 1 4 ? -12.229 9.171 1.462 1.00 70.32 4 A 1 ATOM 35 N NE2 . GLN A 1 4 ? -10.523 7.852 0.941 1.00 65.15 4 A 1 ATOM 36 N N . ARG A 1 5 ? -8.667 8.304 4.561 1.00 93.41 5 A 1 ATOM 37 C CA . ARG A 1 5 ? -7.375 8.717 4.024 1.00 94.73 5 A 1 ATOM 38 C C . ARG A 1 5 ? -6.280 7.789 4.530 1.00 96.17 5 A 1 ATOM 39 O O . ARG A 1 5 ? -5.340 7.474 3.809 1.00 94.35 5 A 1 ATOM 40 C CB . ARG A 1 5 ? -7.079 10.154 4.442 1.00 93.50 5 A 1 ATOM 41 C CG . ARG A 1 5 ? -6.035 10.816 3.565 1.00 85.21 5 A 1 ATOM 42 C CD . ARG A 1 5 ? -6.644 11.214 2.227 1.00 80.36 5 A 1 ATOM 43 N NE . ARG A 1 5 ? -5.689 11.953 1.392 1.00 71.75 5 A 1 ATOM 44 C CZ . ARG A 1 5 ? -5.994 12.474 0.211 1.00 68.50 5 A 1 ATOM 45 N NH1 . ARG A 1 5 ? -7.206 12.346 -0.283 1.00 61.51 5 A 1 ATOM 46 N NH2 . ARG A 1 5 ? -5.073 13.121 -0.483 1.00 58.60 5 A 1 ATOM 47 N N . LEU A 1 6 ? -6.420 7.372 5.767 1.00 93.80 6 A 1 ATOM 48 C CA . LEU A 1 6 ? -5.449 6.480 6.388 1.00 94.24 6 A 1 ATOM 49 C C . LEU A 1 6 ? -5.455 5.120 5.699 1.00 95.23 6 A 1 ATOM 50 O O . LEU A 1 6 ? -4.404 4.525 5.459 1.00 94.05 6 A 1 ATOM 51 C CB . LEU A 1 6 ? -5.776 6.312 7.874 1.00 94.30 6 A 1 ATOM 52 C CG . LEU A 1 6 ? -4.576 6.066 8.781 1.00 87.58 6 A 1 ATOM 53 C CD1 . LEU A 1 6 ? -3.829 4.804 8.405 1.00 82.31 6 A 1 ATOM 54 C CD2 . LEU A 1 6 ? -3.647 7.266 8.749 1.00 81.43 6 A 1 ATOM 55 N N . LYS A 1 7 ? -6.651 4.649 5.383 1.00 95.76 7 A 1 ATOM 56 C CA . LYS A 1 7 ? -6.789 3.352 4.724 1.00 95.97 7 A 1 ATOM 57 C C . LYS A 1 7 ? -6.148 3.376 3.344 1.00 96.27 7 A 1 ATOM 58 O O . LYS A 1 7 ? -5.569 2.384 2.900 1.00 95.64 7 A 1 ATOM 59 C CB . LYS A 1 7 ? -8.263 2.973 4.615 1.00 95.76 7 A 1 ATOM 60 C CG . LYS A 1 7 ? -8.884 2.679 5.970 1.00 87.33 7 A 1 ATOM 61 C CD . LYS A 1 7 ? -10.363 2.350 5.843 1.00 83.38 7 A 1 ATOM 62 C CE . LYS A 1 7 ? -10.576 0.924 5.387 1.00 73.73 7 A 1 ATOM 63 N NZ . LYS A 1 7 ? -12.021 0.561 5.421 1.00 65.82 7 A 1 ATOM 64 N N . LYS A 1 8 ? -6.248 4.511 2.685 1.00 95.71 8 A 1 ATOM 65 C CA . LYS A 1 8 ? -5.644 4.661 1.362 1.00 96.01 8 A 1 ATOM 66 C C . LYS A 1 8 ? -4.126 4.577 1.472 1.00 96.29 8 A 1 ATOM 67 O O . LYS A 1 8 ? -3.459 4.019 0.603 1.00 95.74 8 A 1 ATOM 68 C CB . LYS A 1 8 ? -6.063 5.986 0.736 1.00 96.16 8 A 1 ATOM 69 C CG . LYS A 1 8 ? -5.715 6.059 -0.744 1.00 89.21 8 A 1 ATOM 70 C CD . LYS A 1 8 ? -6.281 7.305 -1.396 1.00 84.07 8 A 1 ATOM 71 C CE . LYS A 1 8 ? -6.011 7.312 -2.895 1.00 76.07 8 A 1 ATOM 72 N NZ . LYS A 1 8 ? -6.588 8.519 -3.551 1.00 68.08 8 A 1 ATOM 73 N N . LEU A 1 9 ? -3.595 5.121 2.535 1.00 94.68 9 A 1 ATOM 74 C CA . LEU A 1 9 ? -2.157 5.078 2.773 1.00 93.60 9 A 1 ATOM 75 C C . LEU A 1 9 ? -1.696 3.646 2.982 1.00 94.31 9 A 1 ATOM 76 O O . LEU A 1 9 ? -0.589 3.280 2.591 1.00 92.67 9 A 1 ATOM 77 C CB . LEU A 1 9 ? -1.811 5.924 3.996 1.00 93.78 9 A 1 ATOM 78 C CG . LEU A 1 9 ? -1.789 7.423 3.721 1.00 84.86 9 A 1 ATOM 79 C CD1 . LEU A 1 9 ? -1.792 8.206 5.025 1.00 81.03 9 A 1 ATOM 80 C CD2 . LEU A 1 9 ? -0.564 7.786 2.900 1.00 81.42 9 A 1 ATOM 81 N N . ALA A 1 10 ? -2.555 2.856 3.591 1.00 96.55 10 A 1 ATOM 82 C CA . ALA A 1 10 ? -2.242 1.452 3.830 1.00 96.92 10 A 1 ATOM 83 C C . ALA A 1 10 ? -2.081 0.708 2.510 1.00 97.25 10 A 1 ATOM 84 O O . ALA A 1 10 ? -1.235 -0.175 2.383 1.00 96.49 10 A 1 ATOM 85 C CB . ALA A 1 10 ? -3.342 0.808 4.661 1.00 96.85 10 A 1 ATOM 86 N N . LEU A 1 11 ? -2.899 1.077 1.543 1.00 95.11 11 A 1 ATOM 87 C CA . LEU A 1 11 ? -2.824 0.461 0.221 1.00 95.05 11 A 1 ATOM 88 C C . LEU A 1 11 ? -1.487 0.777 -0.435 1.00 95.86 11 A 1 ATOM 89 O O . LEU A 1 11 ? -0.839 -0.097 -1.011 1.00 95.12 11 A 1 ATOM 90 C CB . LEU A 1 11 ? -3.964 0.974 -0.659 1.00 95.53 11 A 1 ATOM 91 C CG . LEU A 1 11 ? -4.094 0.235 -1.989 1.00 88.85 11 A 1 ATOM 92 C CD1 . LEU A 1 11 ? -4.649 -1.164 -1.767 1.00 84.98 11 A 1 ATOM 93 C CD2 . LEU A 1 11 ? -4.997 1.007 -2.937 1.00 85.38 11 A 1 ATOM 94 N N . VAL A 1 12 ? -1.080 2.023 -0.335 1.00 96.02 12 A 1 ATOM 95 C CA . VAL A 1 12 ? 0.196 2.455 -0.900 1.00 95.67 12 A 1 ATOM 96 C C . VAL A 1 12 ? 1.346 1.812 -0.139 1.00 96.21 12 A 1 ATOM 97 O O . VAL A 1 12 ? 2.389 1.492 -0.714 1.00 95.27 12 A 1 ATOM 98 C CB . VAL A 1 12 ? 0.333 3.987 -0.852 1.00 95.15 12 A 1 ATOM 99 C CG1 . VAL A 1 12 ? 1.649 4.434 -1.477 1.00 91.41 12 A 1 ATOM 100 C CG2 . VAL A 1 12 ? -0.835 4.645 -1.568 1.00 91.87 12 A 1 ATOM 101 N N . CYS A 1 13 ? 1.139 1.625 1.135 1.00 95.57 13 A 1 ATOM 102 C CA . CYS A 1 13 ? 2.156 1.012 1.983 1.00 95.37 13 A 1 ATOM 103 C C . CYS A 1 13 ? 2.429 -0.420 1.544 1.00 95.93 13 A 1 ATOM 104 O O . CYS A 1 13 ? 3.571 -0.875 1.559 1.00 94.67 13 A 1 ATOM 105 C CB . CYS A 1 13 ? 1.699 1.028 3.440 1.00 94.41 13 A 1 ATOM 106 S SG . CYS A 1 13 ? 2.979 0.448 4.564 1.00 87.88 13 A 1 ATOM 107 N N . ALA A 1 14 ? 1.371 -1.114 1.155 1.00 96.81 14 A 1 ATOM 108 C CA . ALA A 1 14 ? 1.508 -2.494 0.701 1.00 97.48 14 A 1 ATOM 109 C C . ALA A 1 14 ? 2.386 -2.569 -0.540 1.00 97.96 14 A 1 ATOM 110 O O . ALA A 1 14 ? 3.268 -3.421 -0.637 1.00 97.24 14 A 1 ATOM 111 C CB . ALA A 1 14 ? 0.133 -3.083 0.410 1.00 97.16 14 A 1 ATOM 112 N N . LEU A 1 15 ? 2.140 -1.674 -1.480 1.00 96.23 15 A 1 ATOM 113 C CA . LEU A 1 15 ? 2.921 -1.628 -2.711 1.00 96.15 15 A 1 ATOM 114 C C . LEU A 1 15 ? 4.337 -1.151 -2.422 1.00 96.51 15 A 1 ATOM 115 O O . LEU A 1 15 ? 5.313 -1.673 -2.962 1.00 94.93 15 A 1 ATOM 116 C CB . LEU A 1 15 ? 2.244 -0.700 -3.729 1.00 95.99 15 A 1 ATOM 117 C CG . LEU A 1 15 ? 1.933 -1.352 -5.073 1.00 92.36 15 A 1 ATOM 118 C CD1 . LEU A 1 15 ? 3.206 -1.828 -5.744 1.00 87.09 15 A 1 ATOM 119 C CD2 . LEU A 1 15 ? 0.974 -2.510 -4.869 1.00 87.54 15 A 1 ATOM 120 N N . GLY A 1 16 ? 4.435 -0.142 -1.570 1.00 96.69 16 A 1 ATOM 121 C CA . GLY A 1 16 ? 5.736 0.399 -1.200 1.00 96.66 16 A 1 ATOM 122 C C . GLY A 1 16 ? 6.574 -0.603 -0.436 1.00 97.09 16 A 1 ATOM 123 O O . GLY A 1 16 ? 7.795 -0.649 -0.588 1.00 96.49 16 A 1 ATOM 124 N N . PHE A 1 17 ? 5.921 -1.407 0.384 1.00 94.87 17 A 1 ATOM 125 C CA . PHE A 1 17 ? 6.617 -2.422 1.170 1.00 94.87 17 A 1 ATOM 126 C C . PHE A 1 17 ? 7.315 -3.413 0.253 1.00 95.77 17 A 1 ATOM 127 O O . PHE A 1 17 ? 8.444 -3.828 0.513 1.00 94.59 17 A 1 ATOM 128 C CB . PHE A 1 17 ? 5.628 -3.155 2.068 1.00 94.16 17 A 1 ATOM 129 C CG . PHE A 1 17 ? 6.304 -4.079 3.042 1.00 91.10 17 A 1 ATOM 130 C CD1 . PHE A 1 17 ? 6.975 -3.571 4.143 1.00 88.96 17 A 1 ATOM 131 C CD2 . PHE A 1 17 ? 6.264 -5.451 2.854 1.00 88.90 17 A 1 ATOM 132 C CE1 . PHE A 1 17 ? 7.599 -4.422 5.039 1.00 87.71 17 A 1 ATOM 133 C CE2 . PHE A 1 17 ? 6.891 -6.308 3.752 1.00 87.44 17 A 1 ATOM 134 C CZ . PHE A 1 17 ? 7.558 -5.786 4.846 1.00 87.39 17 A 1 ATOM 135 N N . ALA A 1 18 ? 6.644 -3.785 -0.824 1.00 95.62 18 A 1 ATOM 136 C CA . ALA A 1 18 ? 7.223 -4.714 -1.788 1.00 95.62 18 A 1 ATOM 137 C C . ALA A 1 18 ? 8.425 -4.088 -2.484 1.00 96.38 18 A 1 ATOM 138 O O . ALA A 1 18 ? 9.409 -4.767 -2.765 1.00 94.83 18 A 1 ATOM 139 C CB . ALA A 1 18 ? 6.175 -5.120 -2.812 1.00 95.00 18 A 1 ATOM 140 N N . CYS A 1 19 ? 8.350 -2.800 -2.750 1.00 94.90 19 A 1 ATOM 141 C CA . CYS A 1 19 ? 9.436 -2.093 -3.415 1.00 94.83 19 A 1 ATOM 142 C C . CYS A 1 19 ? 10.684 -2.038 -2.544 1.00 95.33 19 A 1 ATOM 143 O O . CYS A 1 19 ? 11.795 -2.212 -3.029 1.00 93.39 19 A 1 ATOM 144 C CB . CYS A 1 19 ? 8.995 -0.677 -3.777 1.00 93.66 19 A 1 ATOM 145 S SG . CYS A 1 19 ? 7.763 -0.648 -5.096 1.00 86.28 19 A 1 ATOM 146 N N . ILE A 1 20 ? 10.488 -1.787 -1.264 1.00 94.67 20 A 1 ATOM 147 C CA . ILE A 1 20 ? 11.615 -1.680 -0.347 1.00 94.69 20 A 1 ATOM 148 C C . ILE A 1 20 ? 12.203 -3.042 -0.004 1.00 95.23 20 A 1 ATOM 149 O O . ILE A 1 20 ? 13.355 -3.135 0.411 1.00 93.79 20 A 1 ATOM 150 C CB . ILE A 1 20 ? 11.209 -0.956 0.945 1.00 94.39 20 A 1 ATOM 151 C CG1 . ILE A 1 20 ? 10.115 -1.725 1.673 1.00 91.46 20 A 1 ATOM 152 C CG2 . ILE A 1 20 ? 10.763 0.465 0.628 1.00 90.47 20 A 1 ATOM 153 C CD1 . ILE A 1 20 ? 9.865 -1.227 3.082 1.00 85.18 20 A 1 ATOM 154 N N . THR A 1 21 ? 11.411 -4.082 -0.163 1.00 95.74 21 A 1 ATOM 155 C CA . THR A 1 21 ? 11.877 -5.425 0.166 1.00 95.33 21 A 1 ATOM 156 C C . THR A 1 21 ? 12.509 -6.123 -1.033 1.00 95.68 21 A 1 ATOM 157 O O . THR A 1 21 ? 13.438 -6.911 -0.873 1.00 94.54 21 A 1 ATOM 158 C CB . THR A 1 21 ? 10.733 -6.283 0.723 1.00 94.26 21 A 1 ATOM 159 O OG1 . THR A 1 21 ? 11.256 -7.537 1.158 1.00 88.48 21 A 1 ATOM 160 C CG2 . THR A 1 21 ? 9.664 -6.541 -0.313 1.00 86.63 21 A 1 ATOM 161 N N . THR A 1 22 ? 12.019 -5.840 -2.222 1.00 95.55 22 A 1 ATOM 162 C CA . THR A 1 22 ? 12.544 -6.474 -3.429 1.00 94.71 22 A 1 ATOM 163 C C . THR A 1 22 ? 13.453 -5.545 -4.223 1.00 95.01 22 A 1 ATOM 164 O O . THR A 1 22 ? 14.450 -5.983 -4.796 1.00 93.93 22 A 1 ATOM 165 C CB . THR A 1 22 ? 11.403 -6.965 -4.332 1.00 93.57 22 A 1 ATOM 166 O OG1 . THR A 1 22 ? 11.952 -7.696 -5.430 1.00 86.82 22 A 1 ATOM 167 C CG2 . THR A 1 22 ? 10.586 -5.817 -4.883 1.00 84.88 22 A 1 ATOM 168 N N . ALA A 1 23 ? 13.107 -4.272 -4.257 1.00 93.89 23 A 1 ATOM 169 C CA . ALA A 1 23 ? 13.882 -3.293 -5.015 1.00 93.28 23 A 1 ATOM 170 C C . ALA A 1 23 ? 14.179 -2.062 -4.174 1.00 93.84 23 A 1 ATOM 171 O O . ALA A 1 23 ? 13.763 -0.952 -4.504 1.00 92.20 23 A 1 ATOM 172 C CB . ALA A 1 23 ? 13.131 -2.907 -6.281 1.00 92.43 23 A 1 ATOM 173 N N . GLN A 1 24 ? 14.892 -2.261 -3.091 1.00 88.57 24 A 1 ATOM 174 C CA . GLN A 1 24 ? 15.258 -1.158 -2.209 1.00 87.05 24 A 1 ATOM 175 C C . GLN A 1 24 ? 16.515 -0.446 -2.695 1.00 86.51 24 A 1 ATOM 176 O O . GLN A 1 24 ? 16.794 0.679 -2.293 1.00 82.61 24 A 1 ATOM 177 C CB . GLN A 1 24 ? 15.478 -1.675 -0.791 1.00 84.47 24 A 1 ATOM 178 C CG . GLN A 1 24 ? 16.588 -2.691 -0.685 1.00 76.71 24 A 1 ATOM 179 C CD . GLN A 1 24 ? 16.855 -3.088 0.745 1.00 73.13 24 A 1 ATOM 180 O OE1 . GLN A 1 24 ? 17.747 -2.557 1.379 1.00 68.03 24 A 1 ATOM 181 N NE2 . GLN A 1 24 ? 16.087 -4.020 1.274 1.00 65.28 24 A 1 ATOM 182 N N . ALA A 1 25 ? 17.262 -1.102 -3.540 1.00 89.12 25 A 1 ATOM 183 C CA . ALA A 1 25 ? 18.493 -0.533 -4.072 1.00 86.89 25 A 1 ATOM 184 C C . ALA A 1 25 ? 18.195 0.333 -5.295 1.00 84.80 25 A 1 ATOM 185 O O . ALA A 1 25 ? 18.241 -0.169 -6.419 1.00 78.79 25 A 1 ATOM 186 C CB . ALA A 1 25 ? 19.480 -1.639 -4.422 1.00 81.64 25 A 1 ATOM 187 O OXT . ALA A 1 25 ? 17.930 1.513 -5.126 1.00 72.40 25 A 1 #