# 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_spkb39751 # _entry.id spkb39751 # 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" "C4 H8 N2 O3" 132.118 ASN y ASPARAGINE C([C@@H](C(=O)O)N)C(=O)N ? "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" "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" "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" "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 PRO 2 1 n GLY 3 1 n GLY 4 1 n ARG 5 1 n ARG 6 1 n ARG 7 1 n VAL 8 1 n GLY 9 1 n SER 10 1 n MET 11 1 n ASN 12 1 n ILE 13 1 n ALA 14 1 n GLY 15 1 n PHE 16 1 n TRP 17 1 n ILE 18 1 n LEU 19 1 n ALA 20 1 n GLN 21 1 n PHE 22 1 n VAL 23 1 n LEU 24 1 n LEU 25 1 n LEU 26 1 n VAL 27 1 n ALA 28 1 n ASN 29 1 n VAL 30 1 n LYS 31 1 n SER 32 1 n SER 33 1 n ALA 34 # _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 @ 2025-07-06 19:20:22)" _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 86.64 _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 72.52 1 1 A PRO 2 2 77.06 1 2 A GLY 3 2 68.41 1 3 A GLY 4 2 66.37 1 4 A ARG 5 2 62.51 1 5 A ARG 6 2 65.26 1 6 A ARG 7 2 67.73 1 7 A VAL 8 2 78.62 1 8 A GLY 9 2 82.44 1 9 A SER 10 2 80.84 1 10 A MET 11 2 77.53 1 11 A ASN 12 2 86.19 1 12 A ILE 13 2 91.42 1 13 A ALA 14 2 95.96 1 14 A GLY 15 2 96.60 1 15 A PHE 16 2 92.72 1 16 A TRP 17 2 89.37 1 17 A ILE 18 2 95.44 1 18 A LEU 19 2 94.55 1 19 A ALA 20 2 98.44 1 20 A GLN 21 2 92.56 1 21 A PHE 22 2 94.86 1 22 A VAL 23 2 98.20 1 23 A LEU 24 2 95.94 1 24 A LEU 25 2 95.85 1 25 A LEU 26 2 94.45 1 26 A VAL 27 2 97.85 1 27 A ALA 28 2 98.48 1 28 A ASN 29 2 92.60 1 29 A VAL 30 2 97.11 1 30 A LYS 31 2 90.20 1 31 A SER 32 2 93.50 1 32 A SER 33 2 91.15 1 33 A ALA 34 2 88.39 1 34 # _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 PRO . 2 A 2 A 3 1 n GLY . 3 A 3 A 4 1 n GLY . 4 A 4 A 5 1 n ARG . 5 A 5 A 6 1 n ARG . 6 A 6 A 7 1 n ARG . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n GLY . 9 A 9 A 10 1 n SER . 10 A 10 A 11 1 n MET . 11 A 11 A 12 1 n ASN . 12 A 12 A 13 1 n ILE . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n GLY . 15 A 15 A 16 1 n PHE . 16 A 16 A 17 1 n TRP . 17 A 17 A 18 1 n ILE . 18 A 18 A 19 1 n LEU . 19 A 19 A 20 1 n ALA . 20 A 20 A 21 1 n GLN . 21 A 21 A 22 1 n PHE . 22 A 22 A 23 1 n VAL . 23 A 23 A 24 1 n LEU . 24 A 24 A 25 1 n LEU . 25 A 25 A 26 1 n LEU . 26 A 26 A 27 1 n VAL . 27 A 27 A 28 1 n ALA . 28 A 28 A 29 1 n ASN . 29 A 29 A 30 1 n VAL . 30 A 30 A 31 1 n LYS . 31 A 31 A 32 1 n SER . 32 A 32 A 33 1 n SER . 33 A 33 A 34 1 n ALA . 34 A 34 # _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 ? 2.965 7.443 31.233 1.00 76.08 1 A 1 ATOM 2 C CA . MET A 1 1 ? 3.688 7.734 29.976 1.00 79.70 1 A 1 ATOM 3 C C . MET A 1 1 ? 2.950 7.109 28.786 1.00 79.01 1 A 1 ATOM 4 O O . MET A 1 1 ? 2.923 5.889 28.703 1.00 71.25 1 A 1 ATOM 5 C CB . MET A 1 1 ? 5.126 7.190 30.055 1.00 74.79 1 A 1 ATOM 6 C CG . MET A 1 1 ? 6.003 7.990 31.032 1.00 72.81 1 A 1 ATOM 7 S SD . MET A 1 1 ? 7.657 7.261 31.207 1.00 66.78 1 A 1 ATOM 8 C CE . MET A 1 1 ? 8.532 8.618 32.020 1.00 59.70 1 A 1 ATOM 9 N N . PRO A 1 2 ? 2.336 7.878 27.867 1.00 77.96 2 A 1 ATOM 10 C CA . PRO A 1 2 ? 1.548 7.317 26.769 1.00 79.25 2 A 1 ATOM 11 C C . PRO A 1 2 ? 2.441 7.072 25.536 1.00 79.97 2 A 1 ATOM 12 O O . PRO A 1 2 ? 2.321 7.743 24.514 1.00 72.69 2 A 1 ATOM 13 C CB . PRO A 1 2 ? 0.442 8.356 26.556 1.00 74.93 2 A 1 ATOM 14 C CG . PRO A 1 2 ? 1.148 9.681 26.852 1.00 75.04 2 A 1 ATOM 15 C CD . PRO A 1 2 ? 2.195 9.320 27.910 1.00 79.60 2 A 1 ATOM 16 N N . GLY A 1 3 ? 3.361 6.128 25.616 1.00 69.39 3 A 1 ATOM 17 C CA . GLY A 1 3 ? 4.336 5.859 24.546 1.00 69.50 3 A 1 ATOM 18 C C . GLY A 1 3 ? 3.897 4.849 23.480 1.00 70.45 3 A 1 ATOM 19 O O . GLY A 1 3 ? 4.567 4.708 22.460 1.00 64.29 3 A 1 ATOM 20 N N . GLY A 1 4 ? 2.779 4.143 23.679 1.00 66.17 4 A 1 ATOM 21 C CA . GLY A 1 4 ? 2.415 2.996 22.836 1.00 67.14 4 A 1 ATOM 22 C C . GLY A 1 4 ? 1.627 3.307 21.563 1.00 68.56 4 A 1 ATOM 23 O O . GLY A 1 4 ? 1.613 2.493 20.638 1.00 63.60 4 A 1 ATOM 24 N N . ARG A 1 5 ? 0.970 4.476 21.457 1.00 74.08 5 A 1 ATOM 25 C CA . ARG A 1 5 ? 0.017 4.748 20.361 1.00 75.26 5 A 1 ATOM 26 C C . ARG A 1 5 ? 0.682 5.052 19.013 1.00 76.42 5 A 1 ATOM 27 O O . ARG A 1 5 ? 0.058 4.847 17.975 1.00 70.34 5 A 1 ATOM 28 C CB . ARG A 1 5 ? -0.960 5.869 20.766 1.00 69.42 5 A 1 ATOM 29 C CG . ARG A 1 5 ? -1.891 5.455 21.921 1.00 61.84 5 A 1 ATOM 30 C CD . ARG A 1 5 ? -2.941 6.543 22.191 1.00 60.87 5 A 1 ATOM 31 N NE . ARG A 1 5 ? -3.771 6.222 23.372 1.00 54.04 5 A 1 ATOM 32 C CZ . ARG A 1 5 ? -4.733 6.985 23.886 1.00 50.62 5 A 1 ATOM 33 N NH1 . ARG A 1 5 ? -5.067 8.132 23.355 1.00 48.28 5 A 1 ATOM 34 N NH2 . ARG A 1 5 ? -5.376 6.600 24.955 1.00 46.48 5 A 1 ATOM 35 N N . ARG A 1 6 ? 1.937 5.519 18.993 1.00 77.36 6 A 1 ATOM 36 C CA . ARG A 1 6 ? 2.601 5.941 17.746 1.00 79.44 6 A 1 ATOM 37 C C . ARG A 1 6 ? 2.971 4.777 16.822 1.00 81.60 6 A 1 ATOM 38 O O . ARG A 1 6 ? 2.962 4.952 15.607 1.00 76.04 6 A 1 ATOM 39 C CB . ARG A 1 6 ? 3.831 6.814 18.054 1.00 73.67 6 A 1 ATOM 40 C CG . ARG A 1 6 ? 3.444 8.195 18.609 1.00 64.18 6 A 1 ATOM 41 C CD . ARG A 1 6 ? 4.679 9.086 18.750 1.00 62.41 6 A 1 ATOM 42 N NE . ARG A 1 6 ? 4.338 10.422 19.279 1.00 55.77 6 A 1 ATOM 43 C CZ . ARG A 1 6 ? 5.195 11.409 19.526 1.00 51.25 6 A 1 ATOM 44 N NH1 . ARG A 1 6 ? 6.481 11.271 19.320 1.00 49.60 6 A 1 ATOM 45 N NH2 . ARG A 1 6 ? 4.770 12.551 19.990 1.00 46.57 6 A 1 ATOM 46 N N . ARG A 1 7 ? 3.278 3.589 17.358 1.00 79.53 7 A 1 ATOM 47 C CA . ARG A 1 7 ? 3.697 2.441 16.533 1.00 81.56 7 A 1 ATOM 48 C C . ARG A 1 7 ? 2.532 1.805 15.778 1.00 82.95 7 A 1 ATOM 49 O O . ARG A 1 7 ? 2.696 1.455 14.613 1.00 75.96 7 A 1 ATOM 50 C CB . ARG A 1 7 ? 4.455 1.397 17.371 1.00 76.68 7 A 1 ATOM 51 C CG . ARG A 1 7 ? 5.832 1.898 17.821 1.00 67.46 7 A 1 ATOM 52 C CD . ARG A 1 7 ? 6.645 0.754 18.436 1.00 66.04 7 A 1 ATOM 53 N NE . ARG A 1 7 ? 7.937 1.226 18.973 1.00 58.73 7 A 1 ATOM 54 C CZ . ARG A 1 7 ? 8.913 0.457 19.447 1.00 55.13 7 A 1 ATOM 55 N NH1 . ARG A 1 7 ? 8.817 -0.845 19.453 1.00 52.45 7 A 1 ATOM 56 N NH2 . ARG A 1 7 ? 10.000 0.991 19.928 1.00 48.51 7 A 1 ATOM 57 N N . VAL A 1 8 ? 1.356 1.711 16.395 1.00 83.07 8 A 1 ATOM 58 C CA . VAL A 1 8 ? 0.172 1.075 15.787 1.00 83.35 8 A 1 ATOM 59 C C . VAL A 1 8 ? -0.348 1.888 14.596 1.00 84.54 8 A 1 ATOM 60 O O . VAL A 1 8 ? -0.628 1.327 13.539 1.00 78.07 8 A 1 ATOM 61 C CB . VAL A 1 8 ? -0.926 0.854 16.840 1.00 79.41 8 A 1 ATOM 62 C CG1 . VAL A 1 8 ? -2.142 0.154 16.236 1.00 69.72 8 A 1 ATOM 63 C CG2 . VAL A 1 8 ? -0.413 -0.005 18.001 1.00 72.20 8 A 1 ATOM 64 N N . GLY A 1 9 ? -0.398 3.215 14.726 1.00 83.38 9 A 1 ATOM 65 C CA . GLY A 1 9 ? -0.807 4.087 13.621 1.00 82.76 9 A 1 ATOM 66 C C . GLY A 1 9 ? 0.151 4.036 12.427 1.00 84.54 9 A 1 ATOM 67 O O . GLY A 1 9 ? -0.291 3.965 11.283 1.00 79.06 9 A 1 ATOM 68 N N . SER A 1 10 ? 1.458 3.990 12.677 1.00 84.44 10 A 1 ATOM 69 C CA . SER A 1 10 ? 2.471 3.899 11.618 1.00 85.32 10 A 1 ATOM 70 C C . SER A 1 10 ? 2.410 2.572 10.857 1.00 85.45 10 A 1 ATOM 71 O O . SER A 1 10 ? 2.534 2.563 9.634 1.00 80.39 10 A 1 ATOM 72 C CB . SER A 1 10 ? 3.858 4.105 12.219 1.00 81.56 10 A 1 ATOM 73 O OG . SER A 1 10 ? 4.836 4.162 11.201 1.00 67.86 10 A 1 ATOM 74 N N . MET A 1 11 ? 2.174 1.451 11.554 1.00 86.41 11 A 1 ATOM 75 C CA . MET A 1 11 ? 2.021 0.137 10.915 1.00 87.23 11 A 1 ATOM 76 C C . MET A 1 11 ? 0.777 0.067 10.024 1.00 89.41 11 A 1 ATOM 77 O O . MET A 1 11 ? 0.855 -0.464 8.918 1.00 81.08 11 A 1 ATOM 78 C CB . MET A 1 11 ? 1.977 -0.968 11.975 1.00 80.77 11 A 1 ATOM 79 C CG . MET A 1 11 ? 3.373 -1.293 12.503 1.00 72.40 11 A 1 ATOM 80 S SD . MET A 1 11 ? 3.366 -2.555 13.796 1.00 64.77 11 A 1 ATOM 81 C CE . MET A 1 11 ? 5.104 -3.022 13.782 1.00 58.13 11 A 1 ATOM 82 N N . ASN A 1 12 ? -0.339 0.662 10.450 1.00 91.38 12 A 1 ATOM 83 C CA . ASN A 1 12 ? -1.562 0.683 9.652 1.00 92.72 12 A 1 ATOM 84 C C . ASN A 1 12 ? -1.396 1.498 8.362 1.00 94.15 12 A 1 ATOM 85 O O . ASN A 1 12 ? -1.850 1.071 7.303 1.00 92.53 12 A 1 ATOM 86 C CB . ASN A 1 12 ? -2.708 1.232 10.506 1.00 88.69 12 A 1 ATOM 87 C CG . ASN A 1 12 ? -3.172 0.245 11.564 1.00 81.16 12 A 1 ATOM 88 O OD1 . ASN A 1 12 ? -2.902 -0.938 11.533 1.00 74.30 12 A 1 ATOM 89 N ND2 . ASN A 1 12 ? -3.924 0.712 12.532 1.00 74.57 12 A 1 ATOM 90 N N . ILE A 1 13 ? -0.717 2.642 8.430 1.00 95.15 13 A 1 ATOM 91 C CA . ILE A 1 13 ? -0.447 3.480 7.258 1.00 95.33 13 A 1 ATOM 92 C C . ILE A 1 13 ? 0.488 2.748 6.289 1.00 96.07 13 A 1 ATOM 93 O O . ILE A 1 13 ? 0.198 2.681 5.097 1.00 95.77 13 A 1 ATOM 94 C CB . ILE A 1 13 ? 0.111 4.849 7.687 1.00 94.22 13 A 1 ATOM 95 C CG1 . ILE A 1 13 ? -0.954 5.643 8.479 1.00 89.28 13 A 1 ATOM 96 C CG2 . ILE A 1 13 ? 0.568 5.667 6.469 1.00 86.96 13 A 1 ATOM 97 C CD1 . ILE A 1 13 ? -0.386 6.847 9.235 1.00 78.55 13 A 1 ATOM 98 N N . ALA A 1 14 ? 1.572 2.148 6.785 1.00 96.00 14 A 1 ATOM 99 C CA . ALA A 1 14 ? 2.501 1.396 5.948 1.00 96.09 14 A 1 ATOM 100 C C . ALA A 1 14 ? 1.825 0.193 5.270 1.00 96.78 14 A 1 ATOM 101 O O . ALA A 1 14 ? 2.009 -0.021 4.074 1.00 96.04 14 A 1 ATOM 102 C CB . ALA A 1 14 ? 3.694 0.964 6.808 1.00 94.87 14 A 1 ATOM 103 N N . GLY A 1 15 ? 0.993 -0.548 6.008 1.00 96.47 15 A 1 ATOM 104 C CA . GLY A 1 15 ? 0.215 -1.657 5.457 1.00 96.33 15 A 1 ATOM 105 C C . GLY A 1 15 ? -0.764 -1.207 4.373 1.00 97.04 15 A 1 ATOM 106 O O . GLY A 1 15 ? -0.845 -1.839 3.318 1.00 96.56 15 A 1 ATOM 107 N N . PHE A 1 16 ? -1.450 -0.077 4.590 1.00 96.83 16 A 1 ATOM 108 C CA . PHE A 1 16 ? -2.342 0.511 3.588 1.00 97.05 16 A 1 ATOM 109 C C . PHE A 1 16 ? -1.586 0.916 2.316 1.00 97.78 16 A 1 ATOM 110 O O . PHE A 1 16 ? -2.045 0.616 1.215 1.00 97.85 16 A 1 ATOM 111 C CB . PHE A 1 16 ? -3.067 1.712 4.200 1.00 96.37 16 A 1 ATOM 112 C CG . PHE A 1 16 ? -3.984 2.402 3.215 1.00 93.52 16 A 1 ATOM 113 C CD1 . PHE A 1 16 ? -3.549 3.540 2.513 1.00 90.05 16 A 1 ATOM 114 C CD2 . PHE A 1 16 ? -5.259 1.872 2.964 1.00 90.06 16 A 1 ATOM 115 C CE1 . PHE A 1 16 ? -4.386 4.147 1.565 1.00 87.33 16 A 1 ATOM 116 C CE2 . PHE A 1 16 ? -6.099 2.480 2.013 1.00 87.46 16 A 1 ATOM 117 C CZ . PHE A 1 16 ? -5.663 3.616 1.313 1.00 85.57 16 A 1 ATOM 118 N N . TRP A 1 17 ? -0.410 1.543 2.455 1.00 97.08 17 A 1 ATOM 119 C CA . TRP A 1 17 ? 0.423 1.923 1.312 1.00 97.19 17 A 1 ATOM 120 C C . TRP A 1 17 ? 0.895 0.709 0.514 1.00 97.76 17 A 1 ATOM 121 O O . TRP A 1 17 ? 0.782 0.707 -0.712 1.00 97.75 17 A 1 ATOM 122 C CB . TRP A 1 17 ? 1.605 2.763 1.788 1.00 96.80 17 A 1 ATOM 123 C CG . TRP A 1 17 ? 1.319 4.229 1.802 1.00 92.30 17 A 1 ATOM 124 C CD1 . TRP A 1 17 ? 0.985 4.966 2.881 1.00 84.55 17 A 1 ATOM 125 C CD2 . TRP A 1 17 ? 1.318 5.143 0.671 1.00 88.52 17 A 1 ATOM 126 N NE1 . TRP A 1 17 ? 0.775 6.282 2.494 1.00 83.40 17 A 1 ATOM 127 C CE2 . TRP A 1 17 ? 0.974 6.438 1.146 1.00 88.50 17 A 1 ATOM 128 C CE3 . TRP A 1 17 ? 1.584 4.994 -0.712 1.00 81.18 17 A 1 ATOM 129 C CZ2 . TRP A 1 17 ? 0.897 7.552 0.282 1.00 85.29 17 A 1 ATOM 130 C CZ3 . TRP A 1 17 ? 1.509 6.106 -1.576 1.00 80.12 17 A 1 ATOM 131 C CH2 . TRP A 1 17 ? 1.167 7.371 -1.078 1.00 80.68 17 A 1 ATOM 132 N N . ILE A 1 18 ? 1.359 -0.349 1.181 1.00 97.49 18 A 1 ATOM 133 C CA . ILE A 1 18 ? 1.786 -1.591 0.522 1.00 97.33 18 A 1 ATOM 134 C C . ILE A 1 18 ? 0.609 -2.223 -0.231 1.00 97.92 18 A 1 ATOM 135 O O . ILE A 1 18 ? 0.755 -2.607 -1.395 1.00 98.03 18 A 1 ATOM 136 C CB . ILE A 1 18 ? 2.398 -2.559 1.554 1.00 96.80 18 A 1 ATOM 137 C CG1 . ILE A 1 18 ? 3.734 -1.994 2.094 1.00 94.93 18 A 1 ATOM 138 C CG2 . ILE A 1 18 ? 2.638 -3.954 0.940 1.00 94.25 18 A 1 ATOM 139 C CD1 . ILE A 1 18 ? 4.222 -2.685 3.369 1.00 86.79 18 A 1 ATOM 140 N N . LEU A 1 19 ? -0.562 -2.293 0.401 1.00 97.90 19 A 1 ATOM 141 C CA . LEU A 1 19 ? -1.766 -2.828 -0.228 1.00 97.86 19 A 1 ATOM 142 C C . LEU A 1 19 ? -2.188 -1.992 -1.443 1.00 98.23 19 A 1 ATOM 143 O O . LEU A 1 19 ? -2.490 -2.556 -2.494 1.00 98.34 19 A 1 ATOM 144 C CB . LEU A 1 19 ? -2.881 -2.905 0.825 1.00 97.36 19 A 1 ATOM 145 C CG . LEU A 1 19 ? -4.188 -3.523 0.294 1.00 90.34 19 A 1 ATOM 146 C CD1 . LEU A 1 19 ? -4.008 -4.986 -0.119 1.00 88.01 19 A 1 ATOM 147 C CD2 . LEU A 1 19 ? -5.259 -3.450 1.383 1.00 88.33 19 A 1 ATOM 148 N N . ALA A 1 20 ? -2.164 -0.661 -1.329 1.00 98.41 20 A 1 ATOM 149 C CA . ALA A 1 20 ? -2.493 0.234 -2.433 1.00 98.48 20 A 1 ATOM 150 C C . ALA A 1 20 ? -1.533 0.050 -3.620 1.00 98.64 20 A 1 ATOM 151 O O . ALA A 1 20 ? -1.991 -0.058 -4.758 1.00 98.52 20 A 1 ATOM 152 C CB . ALA A 1 20 ? -2.489 1.680 -1.914 1.00 98.13 20 A 1 ATOM 153 N N . GLN A 1 21 ? -0.228 -0.059 -3.363 1.00 98.51 21 A 1 ATOM 154 C CA . GLN A 1 21 ? 0.758 -0.325 -4.415 1.00 98.50 21 A 1 ATOM 155 C C . GLN A 1 21 ? 0.527 -1.683 -5.078 1.00 98.69 21 A 1 ATOM 156 O O . GLN A 1 21 ? 0.565 -1.791 -6.303 1.00 98.53 21 A 1 ATOM 157 C CB . GLN A 1 21 ? 2.182 -0.257 -3.836 1.00 98.12 21 A 1 ATOM 158 C CG . GLN A 1 21 ? 2.600 1.163 -3.418 1.00 93.24 21 A 1 ATOM 159 C CD . GLN A 1 21 ? 2.620 2.157 -4.570 1.00 88.82 21 A 1 ATOM 160 O OE1 . GLN A 1 21 ? 2.971 1.848 -5.692 1.00 81.53 21 A 1 ATOM 161 N NE2 . GLN A 1 21 ? 2.250 3.394 -4.327 1.00 77.13 21 A 1 ATOM 162 N N . PHE A 1 22 ? 0.222 -2.724 -4.290 1.00 98.60 22 A 1 ATOM 163 C CA . PHE A 1 22 ? -0.075 -4.054 -4.818 1.00 98.57 22 A 1 ATOM 164 C C . PHE A 1 22 ? -1.318 -4.048 -5.722 1.00 98.68 22 A 1 ATOM 165 O O . PHE A 1 22 ? -1.276 -4.599 -6.823 1.00 98.55 22 A 1 ATOM 166 C CB . PHE A 1 22 ? -0.239 -5.029 -3.649 1.00 98.31 22 A 1 ATOM 167 C CG . PHE A 1 22 ? -0.501 -6.447 -4.105 1.00 95.42 22 A 1 ATOM 168 C CD1 . PHE A 1 22 ? -1.816 -6.948 -4.152 1.00 91.73 22 A 1 ATOM 169 C CD2 . PHE A 1 22 ? 0.574 -7.248 -4.532 1.00 92.68 22 A 1 ATOM 170 C CE1 . PHE A 1 22 ? -2.056 -8.255 -4.617 1.00 89.53 22 A 1 ATOM 171 C CE2 . PHE A 1 22 ? 0.332 -8.552 -5.001 1.00 90.98 22 A 1 ATOM 172 C CZ . PHE A 1 22 ? -0.981 -9.057 -5.045 1.00 90.38 22 A 1 ATOM 173 N N . VAL A 1 23 ? -2.389 -3.374 -5.301 1.00 98.75 23 A 1 ATOM 174 C CA . VAL A 1 23 ? -3.613 -3.241 -6.107 1.00 98.69 23 A 1 ATOM 175 C C . VAL A 1 23 ? -3.337 -2.469 -7.399 1.00 98.74 23 A 1 ATOM 176 O O . VAL A 1 23 ? -3.776 -2.899 -8.464 1.00 98.60 23 A 1 ATOM 177 C CB . VAL A 1 23 ? -4.734 -2.580 -5.285 1.00 98.45 23 A 1 ATOM 178 C CG1 . VAL A 1 23 ? -5.965 -2.236 -6.135 1.00 97.16 23 A 1 ATOM 179 C CG2 . VAL A 1 23 ? -5.207 -3.524 -4.170 1.00 97.04 23 A 1 ATOM 180 N N . LEU A 1 24 ? -2.580 -1.376 -7.336 1.00 98.72 24 A 1 ATOM 181 C CA . LEU A 1 24 ? -2.210 -0.608 -8.528 1.00 98.68 24 A 1 ATOM 182 C C . LEU A 1 24 ? -1.393 -1.446 -9.517 1.00 98.72 24 A 1 ATOM 183 O O . LEU A 1 24 ? -1.677 -1.416 -10.716 1.00 98.60 24 A 1 ATOM 184 C CB . LEU A 1 24 ? -1.426 0.646 -8.113 1.00 98.48 24 A 1 ATOM 185 C CG . LEU A 1 24 ? -2.286 1.743 -7.464 1.00 92.53 24 A 1 ATOM 186 C CD1 . LEU A 1 24 ? -1.374 2.833 -6.902 1.00 90.28 24 A 1 ATOM 187 C CD2 . LEU A 1 24 ? -3.246 2.389 -8.464 1.00 91.49 24 A 1 ATOM 188 N N . LEU A 1 25 ? -0.429 -2.225 -9.024 1.00 98.74 25 A 1 ATOM 189 C CA . LEU A 1 25 ? 0.357 -3.133 -9.862 1.00 98.65 25 A 1 ATOM 190 C C . LEU A 1 25 ? -0.516 -4.219 -10.495 1.00 98.68 25 A 1 ATOM 191 O O . LEU A 1 25 ? -0.369 -4.500 -11.686 1.00 98.50 25 A 1 ATOM 192 C CB . LEU A 1 25 ? 1.473 -3.773 -9.019 1.00 98.45 25 A 1 ATOM 193 C CG . LEU A 1 25 ? 2.631 -2.819 -8.676 1.00 92.94 25 A 1 ATOM 194 C CD1 . LEU A 1 25 ? 3.545 -3.482 -7.647 1.00 89.96 25 A 1 ATOM 195 C CD2 . LEU A 1 25 ? 3.461 -2.465 -9.908 1.00 90.92 25 A 1 ATOM 196 N N . LEU A 1 26 ? -1.452 -4.786 -9.731 1.00 98.57 26 A 1 ATOM 197 C CA . LEU A 1 26 ? -2.382 -5.793 -10.236 1.00 98.45 26 A 1 ATOM 198 C C . LEU A 1 26 ? -3.283 -5.220 -11.335 1.00 98.51 26 A 1 ATOM 199 O O . LEU A 1 26 ? -3.395 -5.812 -12.408 1.00 98.32 26 A 1 ATOM 200 C CB . LEU A 1 26 ? -3.192 -6.346 -9.053 1.00 98.15 26 A 1 ATOM 201 C CG . LEU A 1 26 ? -4.140 -7.495 -9.438 1.00 90.25 26 A 1 ATOM 202 C CD1 . LEU A 1 26 ? -3.373 -8.753 -9.855 1.00 85.84 26 A 1 ATOM 203 C CD2 . LEU A 1 26 ? -5.028 -7.841 -8.241 1.00 87.48 26 A 1 ATOM 204 N N . VAL A 1 27 ? -3.873 -4.043 -11.106 1.00 98.65 27 A 1 ATOM 205 C CA . VAL A 1 27 ? -4.721 -3.363 -12.099 1.00 98.48 27 A 1 ATOM 206 C C . VAL A 1 27 ? -3.915 -2.994 -13.348 1.00 98.40 27 A 1 ATOM 207 O O . VAL A 1 27 ? -4.386 -3.219 -14.464 1.00 98.06 27 A 1 ATOM 208 C CB . VAL A 1 27 ? -5.384 -2.118 -11.481 1.00 98.14 27 A 1 ATOM 209 C CG1 . VAL A 1 27 ? -6.115 -1.258 -12.520 1.00 96.57 27 A 1 ATOM 210 C CG2 . VAL A 1 27 ? -6.423 -2.525 -10.426 1.00 96.65 27 A 1 ATOM 211 N N . ALA A 1 28 ? -2.699 -2.478 -13.174 1.00 98.71 28 A 1 ATOM 212 C CA . ALA A 1 28 ? -1.822 -2.154 -14.298 1.00 98.61 28 A 1 ATOM 213 C C . ALA A 1 28 ? -1.454 -3.406 -15.109 1.00 98.55 28 A 1 ATOM 214 O O . ALA A 1 28 ? -1.499 -3.365 -16.340 1.00 98.12 28 A 1 ATOM 215 C CB . ALA A 1 28 ? -0.574 -1.442 -13.763 1.00 98.41 28 A 1 ATOM 216 N N . ASN A 1 29 ? -1.164 -4.523 -14.433 1.00 98.58 29 A 1 ATOM 217 C CA . ASN A 1 29 ? -0.848 -5.788 -15.095 1.00 98.41 29 A 1 ATOM 218 C C . ASN A 1 29 ? -2.050 -6.335 -15.877 1.00 98.38 29 A 1 ATOM 219 O O . ASN A 1 29 ? -1.911 -6.672 -17.053 1.00 97.89 29 A 1 ATOM 220 C CB . ASN A 1 29 ? -0.358 -6.782 -14.036 1.00 98.01 29 A 1 ATOM 221 C CG . ASN A 1 29 ? 0.167 -8.050 -14.679 1.00 91.69 29 A 1 ATOM 222 O OD1 . ASN A 1 29 ? -0.558 -8.967 -14.991 1.00 77.85 29 A 1 ATOM 223 N ND2 . ASN A 1 29 ? 1.460 -8.131 -14.906 1.00 79.98 29 A 1 ATOM 224 N N . VAL A 1 30 ? -3.241 -6.348 -15.254 1.00 98.65 30 A 1 ATOM 225 C CA . VAL A 1 30 ? -4.475 -6.786 -15.926 1.00 98.50 30 A 1 ATOM 226 C C . VAL A 1 30 ? -4.794 -5.890 -17.121 1.00 98.45 30 A 1 ATOM 227 O O . VAL A 1 30 ? -5.087 -6.397 -18.202 1.00 97.87 30 A 1 ATOM 228 C CB . VAL A 1 30 ? -5.647 -6.825 -14.933 1.00 97.98 30 A 1 ATOM 229 C CG1 . VAL A 1 30 ? -6.986 -7.103 -15.620 1.00 93.93 30 A 1 ATOM 230 C CG2 . VAL A 1 30 ? -5.431 -7.939 -13.899 1.00 94.42 30 A 1 ATOM 231 N N . LYS A 1 31 ? -4.683 -4.569 -16.947 1.00 98.48 31 A 1 ATOM 232 C CA . LYS A 1 31 ? -4.930 -3.613 -18.031 1.00 98.18 31 A 1 ATOM 233 C C . LYS A 1 31 ? -3.898 -3.720 -19.159 1.00 97.94 31 A 1 ATOM 234 O O . LYS A 1 31 ? -4.256 -3.538 -20.319 1.00 97.19 31 A 1 ATOM 235 C CB . LYS A 1 31 ? -4.987 -2.196 -17.448 1.00 97.58 31 A 1 ATOM 236 C CG . LYS A 1 31 ? -5.415 -1.171 -18.508 1.00 89.41 31 A 1 ATOM 237 C CD . LYS A 1 31 ? -5.565 0.223 -17.897 1.00 84.89 31 A 1 ATOM 238 C CE . LYS A 1 31 ? -6.000 1.183 -19.011 1.00 77.97 31 A 1 ATOM 239 N NZ . LYS A 1 31 ? -6.184 2.559 -18.502 1.00 70.17 31 A 1 ATOM 240 N N . SER A 1 32 ? -2.642 -4.008 -18.830 1.00 97.99 32 A 1 ATOM 241 C CA . SER A 1 32 ? -1.585 -4.203 -19.832 1.00 97.35 32 A 1 ATOM 242 C C . SER A 1 32 ? -1.714 -5.528 -20.585 1.00 96.78 32 A 1 ATOM 243 O O . SER A 1 32 ? -1.117 -5.669 -21.652 1.00 94.12 32 A 1 ATOM 244 C CB . SER A 1 32 ? -0.220 -4.141 -19.155 1.00 95.79 32 A 1 ATOM 245 O OG . SER A 1 32 ? 0.809 -4.206 -20.134 1.00 78.99 32 A 1 ATOM 246 N N . SER A 1 33 ? -2.432 -6.497 -20.012 1.00 97.11 33 A 1 ATOM 247 C CA . SER A 1 33 ? -2.626 -7.825 -20.601 1.00 95.53 33 A 1 ATOM 248 C C . SER A 1 33 ? -3.925 -7.937 -21.411 1.00 94.03 33 A 1 ATOM 249 O O . SER A 1 33 ? -4.169 -8.988 -22.001 1.00 87.04 33 A 1 ATOM 250 C CB . SER A 1 33 ? -2.607 -8.898 -19.503 1.00 93.17 33 A 1 ATOM 251 O OG . SER A 1 33 ? -1.413 -8.826 -18.729 1.00 80.02 33 A 1 ATOM 252 N N . ALA A 1 34 ? -4.743 -6.883 -21.409 1.00 95.84 34 A 1 ATOM 253 C CA . ALA A 1 34 ? -6.020 -6.805 -22.121 1.00 94.00 34 A 1 ATOM 254 C C . ALA A 1 34 ? -5.883 -6.000 -23.418 1.00 88.81 34 A 1 ATOM 255 O O . ALA A 1 34 ? -6.506 -6.397 -24.422 1.00 82.27 34 A 1 ATOM 256 C CB . ALA A 1 34 ? -7.063 -6.181 -21.178 1.00 90.58 34 A 1 ATOM 257 O OXT . ALA A 1 34 ? -5.150 -4.973 -23.392 1.00 78.85 34 A 1 #