# 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_spkb44942 # _entry.id spkb44942 # 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" "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" "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 PRO 2 1 n ILE 3 1 n ASN 4 1 n THR 5 1 n PHE 6 1 n CYS 7 1 n LYS 8 1 n ILE 9 1 n SER 10 1 n LEU 11 1 n PHE 12 1 n ILE 13 1 n CYS 14 1 n ALA 15 1 n LEU 16 1 n PHE 17 1 n CYS 18 1 n SER 19 1 n THR 20 1 n VAL 21 1 n THR 22 1 n LEU 23 1 n ALA 24 # _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 @ 2025-07-02 16:25:47)" _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 86.81 _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 75.93 1 1 A PRO 2 2 84.24 1 2 A ILE 3 2 83.12 1 3 A ASN 4 2 85.54 1 4 A THR 5 2 86.87 1 5 A PHE 6 2 84.95 1 6 A CYS 7 2 89.88 1 7 A LYS 8 2 85.70 1 8 A ILE 9 2 89.34 1 9 A SER 10 2 90.35 1 10 A LEU 11 2 89.72 1 11 A PHE 12 2 89.08 1 12 A ILE 13 2 90.57 1 13 A CYS 14 2 90.66 1 14 A ALA 15 2 93.74 1 15 A LEU 16 2 89.78 1 16 A PHE 17 2 87.49 1 17 A CYS 18 2 89.70 1 18 A SER 19 2 89.95 1 19 A THR 20 2 87.51 1 20 A VAL 21 2 88.24 1 21 A THR 22 2 84.12 1 22 A LEU 23 2 82.18 1 23 A ALA 24 2 78.84 1 24 # _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 ILE . 3 A 3 A 4 1 n ASN . 4 A 4 A 5 1 n THR . 5 A 5 A 6 1 n PHE . 6 A 6 A 7 1 n CYS . 7 A 7 A 8 1 n LYS . 8 A 8 A 9 1 n ILE . 9 A 9 A 10 1 n SER . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n PHE . 12 A 12 A 13 1 n ILE . 13 A 13 A 14 1 n CYS . 14 A 14 A 15 1 n ALA . 15 A 15 A 16 1 n LEU . 16 A 16 A 17 1 n PHE . 17 A 17 A 18 1 n CYS . 18 A 18 A 19 1 n SER . 19 A 19 A 20 1 n THR . 20 A 20 A 21 1 n VAL . 21 A 21 A 22 1 n THR . 22 A 22 A 23 1 n LEU . 23 A 23 A 24 1 n ALA . 24 A 24 # _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 ? -16.302 -6.405 -1.783 1.00 82.84 1 A 1 ATOM 2 C CA . MET A 1 1 ? -15.706 -5.230 -1.113 1.00 83.88 1 A 1 ATOM 3 C C . MET A 1 1 ? -15.904 -3.999 -1.982 1.00 85.59 1 A 1 ATOM 4 O O . MET A 1 1 ? -15.762 -4.111 -3.199 1.00 82.67 1 A 1 ATOM 5 C CB . MET A 1 1 ? -14.208 -5.444 -0.850 1.00 77.03 1 A 1 ATOM 6 C CG . MET A 1 1 ? -13.976 -6.402 0.313 1.00 70.98 1 A 1 ATOM 7 S SD . MET A 1 1 ? -12.220 -6.680 0.631 1.00 64.69 1 A 1 ATOM 8 C CE . MET A 1 1 ? -12.320 -7.515 2.220 1.00 59.73 1 A 1 ATOM 9 N N . PRO A 1 2 ? -16.244 -2.850 -1.405 1.00 84.66 2 A 1 ATOM 10 C CA . PRO A 1 2 ? -16.392 -1.629 -2.193 1.00 87.90 2 A 1 ATOM 11 C C . PRO A 1 2 ? -15.038 -1.181 -2.754 1.00 89.60 2 A 1 ATOM 12 O O . PRO A 1 2 ? -14.010 -1.281 -2.082 1.00 85.76 2 A 1 ATOM 13 C CB . PRO A 1 2 ? -16.997 -0.615 -1.221 1.00 82.55 2 A 1 ATOM 14 C CG . PRO A 1 2 ? -16.595 -1.110 0.142 1.00 77.97 2 A 1 ATOM 15 C CD . PRO A 1 2 ? -16.484 -2.620 -0.010 1.00 81.23 2 A 1 ATOM 16 N N . ILE A 1 3 ? -15.045 -0.673 -3.975 1.00 86.94 3 A 1 ATOM 17 C CA . ILE A 1 3 ? -13.835 -0.231 -4.688 1.00 87.79 3 A 1 ATOM 18 C C . ILE A 1 3 ? -13.074 0.828 -3.884 1.00 88.60 3 A 1 ATOM 19 O O . ILE A 1 3 ? -11.843 0.842 -3.873 1.00 86.22 3 A 1 ATOM 20 C CB . ILE A 1 3 ? -14.230 0.295 -6.082 1.00 85.87 3 A 1 ATOM 21 C CG1 . ILE A 1 3 ? -14.832 -0.843 -6.929 1.00 80.11 3 A 1 ATOM 22 C CG2 . ILE A 1 3 ? -13.026 0.910 -6.805 1.00 77.26 3 A 1 ATOM 23 C CD1 . ILE A 1 3 ? -15.514 -0.357 -8.204 1.00 72.14 3 A 1 ATOM 24 N N . ASN A 1 4 ? -13.799 1.682 -3.166 1.00 89.35 4 A 1 ATOM 25 C CA . ASN A 1 4 ? -13.201 2.730 -2.336 1.00 90.30 4 A 1 ATOM 26 C C . ASN A 1 4 ? -12.293 2.143 -1.240 1.00 90.33 4 A 1 ATOM 27 O O . ASN A 1 4 ? -11.188 2.636 -1.015 1.00 90.02 4 A 1 ATOM 28 C CB . ASN A 1 4 ? -14.335 3.576 -1.749 1.00 88.86 4 A 1 ATOM 29 C CG . ASN A 1 4 ? -13.836 4.912 -1.240 1.00 82.82 4 A 1 ATOM 30 O OD1 . ASN A 1 4 ? -12.810 5.033 -0.607 1.00 76.25 4 A 1 ATOM 31 N ND2 . ASN A 1 4 ? -14.576 5.968 -1.499 1.00 76.42 4 A 1 ATOM 32 N N . THR A 1 5 ? -12.721 1.071 -0.605 1.00 89.30 5 A 1 ATOM 33 C CA . THR A 1 5 ? -11.920 0.391 0.425 1.00 89.65 5 A 1 ATOM 34 C C . THR A 1 5 ? -10.671 -0.236 -0.182 1.00 90.52 5 A 1 ATOM 35 O O . THR A 1 5 ? -9.586 -0.132 0.393 1.00 89.18 5 A 1 ATOM 36 C CB . THR A 1 5 ? -12.752 -0.686 1.128 1.00 88.98 5 A 1 ATOM 37 O OG1 . THR A 1 5 ? -13.958 -0.112 1.599 1.00 81.65 5 A 1 ATOM 38 C CG2 . THR A 1 5 ? -12.032 -1.274 2.329 1.00 78.78 5 A 1 ATOM 39 N N . PHE A 1 6 ? -10.802 -0.840 -1.348 1.00 88.55 6 A 1 ATOM 40 C CA . PHE A 1 6 ? -9.672 -1.433 -2.055 1.00 88.62 6 A 1 ATOM 41 C C . PHE A 1 6 ? -8.646 -0.368 -2.449 1.00 90.31 6 A 1 ATOM 42 O O . PHE A 1 6 ? -7.446 -0.565 -2.253 1.00 90.10 6 A 1 ATOM 43 C CB . PHE A 1 6 ? -10.178 -2.198 -3.279 1.00 88.71 6 A 1 ATOM 44 C CG . PHE A 1 6 ? -9.083 -2.997 -3.945 1.00 84.87 6 A 1 ATOM 45 C CD1 . PHE A 1 6 ? -8.728 -4.255 -3.446 1.00 81.43 6 A 1 ATOM 46 C CD2 . PHE A 1 6 ? -8.398 -2.477 -5.045 1.00 82.24 6 A 1 ATOM 47 C CE1 . PHE A 1 6 ? -7.698 -4.993 -4.036 1.00 79.37 6 A 1 ATOM 48 C CE2 . PHE A 1 6 ? -7.356 -3.208 -5.641 1.00 80.87 6 A 1 ATOM 49 C CZ . PHE A 1 6 ? -7.012 -4.466 -5.135 1.00 79.33 6 A 1 ATOM 50 N N . CYS A 1 7 ? -9.094 0.772 -2.956 1.00 91.51 7 A 1 ATOM 51 C CA . CYS A 1 7 ? -8.208 1.884 -3.308 1.00 91.68 7 A 1 ATOM 52 C C . CYS A 1 7 ? -7.439 2.407 -2.090 1.00 92.56 7 A 1 ATOM 53 O O . CYS A 1 7 ? -6.253 2.692 -2.194 1.00 91.25 7 A 1 ATOM 54 C CB . CYS A 1 7 ? -9.026 3.011 -3.941 1.00 90.13 7 A 1 ATOM 55 S SG . CYS A 1 7 ? -9.440 2.612 -5.654 1.00 82.13 7 A 1 ATOM 56 N N . LYS A 1 8 ? -8.103 2.492 -0.949 1.00 91.14 8 A 1 ATOM 57 C CA . LYS A 1 8 ? -7.465 2.952 0.287 1.00 91.85 8 A 1 ATOM 58 C C . LYS A 1 8 ? -6.359 1.993 0.743 1.00 92.33 8 A 1 ATOM 59 O O . LYS A 1 8 ? -5.265 2.432 1.103 1.00 92.50 8 A 1 ATOM 60 C CB . LYS A 1 8 ? -8.538 3.142 1.359 1.00 91.79 8 A 1 ATOM 61 C CG . LYS A 1 8 ? -8.029 4.017 2.499 1.00 84.81 8 A 1 ATOM 62 C CD . LYS A 1 8 ? -9.153 4.385 3.455 1.00 81.22 8 A 1 ATOM 63 C CE . LYS A 1 8 ? -8.616 5.226 4.612 1.00 76.10 8 A 1 ATOM 64 N NZ . LYS A 1 8 ? -9.341 6.485 4.767 1.00 69.57 8 A 1 ATOM 65 N N . ILE A 1 9 ? -6.617 0.689 0.686 1.00 90.42 9 A 1 ATOM 66 C CA . ILE A 1 9 ? -5.626 -0.340 1.024 1.00 90.76 9 A 1 ATOM 67 C C . ILE A 1 9 ? -4.468 -0.304 0.024 1.00 91.80 9 A 1 ATOM 68 O O . ILE A 1 9 ? -3.302 -0.334 0.427 1.00 91.16 9 A 1 ATOM 69 C CB . ILE A 1 9 ? -6.291 -1.730 1.076 1.00 91.29 9 A 1 ATOM 70 C CG1 . ILE A 1 9 ? -7.305 -1.805 2.233 1.00 88.62 9 A 1 ATOM 71 C CG2 . ILE A 1 9 ? -5.234 -2.835 1.247 1.00 87.67 9 A 1 ATOM 72 C CD1 . ILE A 1 9 ? -8.270 -2.981 2.117 1.00 82.97 9 A 1 ATOM 73 N N . SER A 1 10 ? -4.774 -0.196 -1.256 1.00 91.66 10 A 1 ATOM 74 C CA . SER A 1 10 ? -3.762 -0.143 -2.312 1.00 91.68 10 A 1 ATOM 75 C C . SER A 1 10 ? -2.838 1.069 -2.152 1.00 92.57 10 A 1 ATOM 76 O O . SER A 1 10 ? -1.623 0.941 -2.303 1.00 92.17 10 A 1 ATOM 77 C CB . SER A 1 10 ? -4.448 -0.119 -3.676 1.00 91.10 10 A 1 ATOM 78 O OG . SER A 1 10 ? -3.499 -0.346 -4.691 1.00 82.90 10 A 1 ATOM 79 N N . LEU A 1 11 ? -3.387 2.220 -1.798 1.00 93.24 11 A 1 ATOM 80 C CA . LEU A 1 11 ? -2.592 3.423 -1.522 1.00 93.40 11 A 1 ATOM 81 C C . LEU A 1 11 ? -1.670 3.223 -0.318 1.00 94.22 11 A 1 ATOM 82 O O . LEU A 1 11 ? -0.510 3.639 -0.359 1.00 93.75 11 A 1 ATOM 83 C CB . LEU A 1 11 ? -3.531 4.612 -1.280 1.00 93.06 11 A 1 ATOM 84 C CG . LEU A 1 11 ? -4.019 5.271 -2.574 1.00 84.69 11 A 1 ATOM 85 C CD1 . LEU A 1 11 ? -5.214 6.173 -2.279 1.00 82.14 11 A 1 ATOM 86 C CD2 . LEU A 1 11 ? -2.918 6.111 -3.214 1.00 83.26 11 A 1 ATOM 87 N N . PHE A 1 12 ? -2.161 2.566 0.726 1.00 91.74 12 A 1 ATOM 88 C CA . PHE A 1 12 ? -1.348 2.267 1.904 1.00 91.79 12 A 1 ATOM 89 C C . PHE A 1 12 ? -0.176 1.349 1.549 1.00 92.68 12 A 1 ATOM 90 O O . PHE A 1 12 ? 0.964 1.618 1.938 1.00 92.01 12 A 1 ATOM 91 C CB . PHE A 1 12 ? -2.235 1.640 2.980 1.00 92.14 12 A 1 ATOM 92 C CG . PHE A 1 12 ? -1.492 1.397 4.272 1.00 89.11 12 A 1 ATOM 93 C CD1 . PHE A 1 12 ? -1.325 2.437 5.195 1.00 86.00 12 A 1 ATOM 94 C CD2 . PHE A 1 12 ? -0.943 0.137 4.545 1.00 86.95 12 A 1 ATOM 95 C CE1 . PHE A 1 12 ? -0.615 2.225 6.381 1.00 85.58 12 A 1 ATOM 96 C CE2 . PHE A 1 12 ? -0.226 -0.076 5.733 1.00 86.14 12 A 1 ATOM 97 C CZ . PHE A 1 12 ? -0.066 0.967 6.648 1.00 85.78 12 A 1 ATOM 98 N N . ILE A 1 13 ? -0.432 0.298 0.783 1.00 92.65 13 A 1 ATOM 99 C CA . ILE A 1 13 ? 0.607 -0.627 0.322 1.00 92.06 13 A 1 ATOM 100 C C . ILE A 1 13 ? 1.612 0.105 -0.568 1.00 92.01 13 A 1 ATOM 101 O O . ILE A 1 13 ? 2.819 -0.079 -0.416 1.00 90.85 13 A 1 ATOM 102 C CB . ILE A 1 13 ? -0.038 -1.823 -0.410 1.00 92.31 13 A 1 ATOM 103 C CG1 . ILE A 1 13 ? -0.907 -2.680 0.542 1.00 90.49 13 A 1 ATOM 104 C CG2 . ILE A 1 13 ? 1.024 -2.707 -1.077 1.00 89.44 13 A 1 ATOM 105 C CD1 . ILE A 1 13 ? -0.128 -3.428 1.624 1.00 84.78 13 A 1 ATOM 106 N N . CYS A 1 14 ? 1.139 0.942 -1.468 1.00 93.37 14 A 1 ATOM 107 C CA . CYS A 1 14 ? 2.007 1.720 -2.350 1.00 92.51 14 A 1 ATOM 108 C C . CYS A 1 14 ? 2.924 2.653 -1.550 1.00 92.93 14 A 1 ATOM 109 O O . CYS A 1 14 ? 4.120 2.726 -1.826 1.00 91.14 14 A 1 ATOM 110 C CB . CYS A 1 14 ? 1.144 2.501 -3.344 1.00 90.49 14 A 1 ATOM 111 S SG . CYS A 1 14 ? 2.152 3.197 -4.666 1.00 83.52 14 A 1 ATOM 112 N N . ALA A 1 15 ? 2.393 3.330 -0.541 1.00 93.71 15 A 1 ATOM 113 C CA . ALA A 1 15 ? 3.184 4.203 0.326 1.00 93.94 15 A 1 ATOM 114 C C . ALA A 1 15 ? 4.248 3.412 1.099 1.00 94.50 15 A 1 ATOM 115 O O . ALA A 1 15 ? 5.403 3.836 1.167 1.00 93.05 15 A 1 ATOM 116 C CB . ALA A 1 15 ? 2.243 4.947 1.277 1.00 93.49 15 A 1 ATOM 117 N N . LEU A 1 16 ? 3.879 2.253 1.633 1.00 93.11 16 A 1 ATOM 118 C CA . LEU A 1 16 ? 4.814 1.362 2.320 1.00 92.58 16 A 1 ATOM 119 C C . LEU A 1 16 ? 5.908 0.887 1.368 1.00 92.92 16 A 1 ATOM 120 O O . LEU A 1 16 ? 7.093 0.920 1.710 1.00 92.12 16 A 1 ATOM 121 C CB . LEU A 1 16 ? 4.032 0.172 2.890 1.00 91.97 16 A 1 ATOM 122 C CG . LEU A 1 16 ? 4.870 -0.701 3.828 1.00 87.08 16 A 1 ATOM 123 C CD1 . LEU A 1 16 ? 4.921 -0.092 5.227 1.00 83.89 16 A 1 ATOM 124 C CD2 . LEU A 1 16 ? 4.278 -2.099 3.920 1.00 84.57 16 A 1 ATOM 125 N N . PHE A 1 17 ? 5.530 0.471 0.172 1.00 91.90 17 A 1 ATOM 126 C CA . PHE A 1 17 ? 6.460 -0.016 -0.833 1.00 91.42 17 A 1 ATOM 127 C C . PHE A 1 17 ? 7.398 1.091 -1.303 1.00 92.36 17 A 1 ATOM 128 O O . PHE A 1 17 ? 8.600 0.861 -1.417 1.00 91.61 17 A 1 ATOM 129 C CB . PHE A 1 17 ? 5.681 -0.633 -1.993 1.00 90.61 17 A 1 ATOM 130 C CG . PHE A 1 17 ? 6.444 -1.734 -2.687 1.00 86.98 17 A 1 ATOM 131 C CD1 . PHE A 1 17 ? 6.567 -2.990 -2.088 1.00 84.08 17 A 1 ATOM 132 C CD2 . PHE A 1 17 ? 7.032 -1.508 -3.933 1.00 84.77 17 A 1 ATOM 133 C CE1 . PHE A 1 17 ? 7.273 -4.012 -2.727 1.00 83.27 17 A 1 ATOM 134 C CE2 . PHE A 1 17 ? 7.741 -2.529 -4.576 1.00 82.68 17 A 1 ATOM 135 C CZ . PHE A 1 17 ? 7.859 -3.781 -3.971 1.00 82.73 17 A 1 ATOM 136 N N . CYS A 1 18 ? 6.906 2.298 -1.518 1.00 91.80 18 A 1 ATOM 137 C CA . CYS A 1 18 ? 7.757 3.433 -1.885 1.00 91.52 18 A 1 ATOM 138 C C . CYS A 1 18 ? 8.810 3.723 -0.809 1.00 92.31 18 A 1 ATOM 139 O O . CYS A 1 18 ? 9.957 4.006 -1.139 1.00 90.67 18 A 1 ATOM 140 C CB . CYS A 1 18 ? 6.887 4.669 -2.144 1.00 89.09 18 A 1 ATOM 141 S SG . CYS A 1 18 ? 6.206 4.657 -3.818 1.00 82.80 18 A 1 ATOM 142 N N . SER A 1 19 ? 8.432 3.625 0.459 1.00 92.17 19 A 1 ATOM 143 C CA . SER A 1 19 ? 9.369 3.832 1.567 1.00 92.10 19 A 1 ATOM 144 C C . SER A 1 19 ? 10.409 2.713 1.667 1.00 92.87 19 A 1 ATOM 145 O O . SER A 1 19 ? 11.565 2.981 1.992 1.00 90.96 19 A 1 ATOM 146 C CB . SER A 1 19 ? 8.605 3.945 2.884 1.00 90.41 19 A 1 ATOM 147 O OG . SER A 1 19 ? 7.822 5.123 2.898 1.00 81.18 19 A 1 ATOM 148 N N . THR A 1 20 ? 10.022 1.476 1.375 1.00 90.87 20 A 1 ATOM 149 C CA . THR A 1 20 ? 10.947 0.338 1.440 1.00 90.77 20 A 1 ATOM 150 C C . THR A 1 20 ? 11.837 0.242 0.204 1.00 90.63 20 A 1 ATOM 151 O O . THR A 1 20 ? 13.017 -0.085 0.330 1.00 88.07 20 A 1 ATOM 152 C CB . THR A 1 20 ? 10.187 -0.978 1.641 1.00 89.08 20 A 1 ATOM 153 O OG1 . THR A 1 20 ? 9.167 -1.120 0.683 1.00 82.47 20 A 1 ATOM 154 C CG2 . THR A 1 20 ? 9.558 -1.053 3.019 1.00 80.69 20 A 1 ATOM 155 N N . VAL A 1 21 ? 11.320 0.554 -0.966 1.00 92.81 21 A 1 ATOM 156 C CA . VAL A 1 21 ? 12.076 0.505 -2.224 1.00 91.64 21 A 1 ATOM 157 C C . VAL A 1 21 ? 13.154 1.586 -2.266 1.00 91.66 21 A 1 ATOM 158 O O . VAL A 1 21 ? 14.216 1.362 -2.842 1.00 89.80 21 A 1 ATOM 159 C CB . VAL A 1 21 ? 11.136 0.595 -3.439 1.00 89.34 21 A 1 ATOM 160 C CG1 . VAL A 1 21 ? 11.882 0.800 -4.757 1.00 81.06 21 A 1 ATOM 161 C CG2 . VAL A 1 21 ? 10.333 -0.690 -3.564 1.00 81.39 21 A 1 ATOM 162 N N . THR A 1 22 ? 12.941 2.715 -1.627 1.00 89.15 22 A 1 ATOM 163 C CA . THR A 1 22 ? 14.001 3.726 -1.485 1.00 88.27 22 A 1 ATOM 164 C C . THR A 1 22 ? 15.186 3.223 -0.658 1.00 86.92 22 A 1 ATOM 165 O O . THR A 1 22 ? 16.267 3.807 -0.731 1.00 84.79 22 A 1 ATOM 166 C CB . THR A 1 22 ? 13.468 5.026 -0.861 1.00 86.18 22 A 1 ATOM 167 O OG1 . THR A 1 22 ? 12.430 4.797 0.056 1.00 77.83 22 A 1 ATOM 168 C CG2 . THR A 1 22 ? 12.946 5.970 -1.932 1.00 75.68 22 A 1 ATOM 169 N N . LEU A 1 23 ? 14.997 2.162 0.107 1.00 90.41 23 A 1 ATOM 170 C CA . LEU A 1 23 ? 16.058 1.541 0.898 1.00 88.77 23 A 1 ATOM 171 C C . LEU A 1 23 ? 16.760 0.410 0.141 1.00 88.34 23 A 1 ATOM 172 O O . LEU A 1 23 ? 17.919 0.109 0.441 1.00 85.94 23 A 1 ATOM 173 C CB . LEU A 1 23 ? 15.461 1.033 2.218 1.00 85.49 23 A 1 ATOM 174 C CG . LEU A 1 23 ? 16.331 1.348 3.431 1.00 77.09 23 A 1 ATOM 175 C CD1 . LEU A 1 23 ? 15.683 2.431 4.291 1.00 71.29 23 A 1 ATOM 176 C CD2 . LEU A 1 23 ? 16.551 0.105 4.280 1.00 70.11 23 A 1 ATOM 177 N N . ALA A 1 24 ? 16.068 -0.203 -0.806 1.00 86.39 24 A 1 ATOM 178 C CA . ALA A 1 24 ? 16.571 -1.338 -1.585 1.00 84.16 24 A 1 ATOM 179 C C . ALA A 1 24 ? 17.161 -0.884 -2.918 1.00 79.88 24 A 1 ATOM 180 O O . ALA A 1 24 ? 18.237 -1.386 -3.292 1.00 75.32 24 A 1 ATOM 181 C CB . ALA A 1 24 ? 15.439 -2.349 -1.792 1.00 77.85 24 A 1 ATOM 182 O OXT . ALA A 1 24 ? 16.522 -0.045 -3.590 1.00 69.44 24 A 1 #