# 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_spkb13088 # _entry.id spkb13088 # 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 H7 N O4" 133.103 ASP y "ASPARTIC ACID" C([C@@H](C(=O)O)N)C(=O)O ? "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 H9 N O4" 147.129 GLU y "GLUTAMIC ACID" C(CC(=O)O)[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" "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" "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 ALA 2 1 n GLY 3 1 n ARG 4 1 n TRP 5 1 n LEU 6 1 n ASP 7 1 n PRO 8 1 n LEU 9 1 n TRP 10 1 n ALA 11 1 n PRO 12 1 n GLY 13 1 n PHE 14 1 n LEU 15 1 n CYS 16 1 n VAL 17 1 n ALA 18 1 n LEU 19 1 n ILE 20 1 n LEU 21 1 n GLU 22 1 n THR 23 1 n ALA 24 1 n SER 25 1 n GLY 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 @ 2025-07-08 22:58:25)" _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 84.12 _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 63.43 1 1 A ALA 2 2 68.81 1 2 A GLY 3 2 69.35 1 3 A ARG 4 2 67.18 1 4 A TRP 5 2 65.68 1 5 A LEU 6 2 77.20 1 6 A ASP 7 2 80.55 1 7 A PRO 8 2 85.28 1 8 A LEU 9 2 83.79 1 9 A TRP 10 2 79.37 1 10 A ALA 11 2 91.99 1 11 A PRO 12 2 91.56 1 12 A GLY 13 2 92.81 1 13 A PHE 14 2 85.96 1 14 A LEU 15 2 90.98 1 15 A CYS 16 2 94.39 1 16 A VAL 17 2 93.78 1 17 A ALA 18 2 96.01 1 18 A LEU 19 2 93.82 1 19 A ILE 20 2 96.33 1 20 A LEU 21 2 94.81 1 21 A GLU 22 2 90.27 1 22 A THR 23 2 94.65 1 23 A ALA 24 2 97.42 1 24 A SER 25 2 92.43 1 25 A GLY 26 2 82.97 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 ALA . 2 A 2 A 3 1 n GLY . 3 A 3 A 4 1 n ARG . 4 A 4 A 5 1 n TRP . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n ASP . 7 A 7 A 8 1 n PRO . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n TRP . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n PRO . 12 A 12 A 13 1 n GLY . 13 A 13 A 14 1 n PHE . 14 A 14 A 15 1 n LEU . 15 A 15 A 16 1 n CYS . 16 A 16 A 17 1 n VAL . 17 A 17 A 18 1 n ALA . 18 A 18 A 19 1 n LEU . 19 A 19 A 20 1 n ILE . 20 A 20 A 21 1 n LEU . 21 A 21 A 22 1 n GLU . 22 A 22 A 23 1 n THR . 23 A 23 A 24 1 n ALA . 24 A 24 A 25 1 n SER . 25 A 25 A 26 1 n GLY . 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 ? -19.327 2.912 2.283 1.00 66.18 1 A 1 ATOM 2 C CA . MET A 1 1 ? -18.502 2.189 3.281 1.00 70.08 1 A 1 ATOM 3 C C . MET A 1 1 ? -17.047 2.149 2.800 1.00 71.34 1 A 1 ATOM 4 O O . MET A 1 1 ? -16.646 1.180 2.180 1.00 65.87 1 A 1 ATOM 5 C CB . MET A 1 1 ? -19.032 0.760 3.487 1.00 65.40 1 A 1 ATOM 6 C CG . MET A 1 1 ? -20.396 0.708 4.188 1.00 61.08 1 A 1 ATOM 7 S SD . MET A 1 1 ? -20.883 -1.005 4.535 1.00 57.39 1 A 1 ATOM 8 C CE . MET A 1 1 ? -22.533 -0.755 5.214 1.00 50.10 1 A 1 ATOM 9 N N . ALA A 1 2 ? -16.275 3.217 3.019 1.00 67.38 2 A 1 ATOM 10 C CA . ALA A 1 2 ? -14.896 3.345 2.512 1.00 70.32 2 A 1 ATOM 11 C C . ALA A 1 2 ? -13.813 2.885 3.513 1.00 72.40 2 A 1 ATOM 12 O O . ALA A 1 2 ? -12.632 2.978 3.226 1.00 67.26 2 A 1 ATOM 13 C CB . ALA A 1 2 ? -14.694 4.799 2.081 1.00 66.70 2 A 1 ATOM 14 N N . GLY A 1 3 ? -14.218 2.395 4.688 1.00 68.37 3 A 1 ATOM 15 C CA . GLY A 1 3 ? -13.278 2.081 5.775 1.00 69.57 3 A 1 ATOM 16 C C . GLY A 1 3 ? -12.555 0.741 5.667 1.00 71.66 3 A 1 ATOM 17 O O . GLY A 1 3 ? -11.723 0.439 6.515 1.00 67.82 3 A 1 ATOM 18 N N . ARG A 1 4 ? -12.855 -0.084 4.641 1.00 76.07 4 A 1 ATOM 19 C CA . ARG A 1 4 ? -12.296 -1.448 4.547 1.00 77.95 4 A 1 ATOM 20 C C . ARG A 1 4 ? -10.874 -1.487 3.982 1.00 78.67 4 A 1 ATOM 21 O O . ARG A 1 4 ? -10.188 -2.485 4.142 1.00 75.66 4 A 1 ATOM 22 C CB . ARG A 1 4 ? -13.259 -2.344 3.754 1.00 74.87 4 A 1 ATOM 23 C CG . ARG A 1 4 ? -13.312 -3.759 4.343 1.00 68.02 4 A 1 ATOM 24 C CD . ARG A 1 4 ? -14.308 -4.619 3.572 1.00 66.21 4 A 1 ATOM 25 N NE . ARG A 1 4 ? -14.558 -5.900 4.254 1.00 60.97 4 A 1 ATOM 26 C CZ . ARG A 1 4 ? -15.362 -6.864 3.833 1.00 56.24 4 A 1 ATOM 27 N NH1 . ARG A 1 4 ? -16.014 -6.773 2.705 1.00 53.02 4 A 1 ATOM 28 N NH2 . ARG A 1 4 ? -15.525 -7.943 4.550 1.00 51.32 4 A 1 ATOM 29 N N . TRP A 1 5 ? -10.431 -0.397 3.327 1.00 75.62 5 A 1 ATOM 30 C CA . TRP A 1 5 ? -9.099 -0.291 2.724 1.00 75.55 5 A 1 ATOM 31 C C . TRP A 1 5 ? -7.991 0.003 3.746 1.00 77.78 5 A 1 ATOM 32 O O . TRP A 1 5 ? -6.818 -0.186 3.443 1.00 74.33 5 A 1 ATOM 33 C CB . TRP A 1 5 ? -9.145 0.785 1.640 1.00 72.11 5 A 1 ATOM 34 C CG . TRP A 1 5 ? -10.072 0.473 0.503 1.00 65.71 5 A 1 ATOM 35 C CD1 . TRP A 1 5 ? -11.361 0.864 0.406 1.00 61.67 5 A 1 ATOM 36 C CD2 . TRP A 1 5 ? -9.791 -0.313 -0.699 1.00 64.41 5 A 1 ATOM 37 N NE1 . TRP A 1 5 ? -11.900 0.370 -0.775 1.00 58.20 5 A 1 ATOM 38 C CE2 . TRP A 1 5 ? -10.968 -0.357 -1.487 1.00 61.85 5 A 1 ATOM 39 C CE3 . TRP A 1 5 ? -8.643 -0.970 -1.191 1.00 57.28 5 A 1 ATOM 40 C CZ2 . TRP A 1 5 ? -11.017 -1.039 -2.726 1.00 60.05 5 A 1 ATOM 41 C CZ3 . TRP A 1 5 ? -8.691 -1.648 -2.429 1.00 57.74 5 A 1 ATOM 42 C CH2 . TRP A 1 5 ? -9.866 -1.684 -3.190 1.00 57.26 5 A 1 ATOM 43 N N . LEU A 1 6 ? -8.362 0.450 4.953 1.00 83.19 6 A 1 ATOM 44 C CA . LEU A 1 6 ? -7.445 0.720 6.062 1.00 82.23 6 A 1 ATOM 45 C C . LEU A 1 6 ? -7.527 -0.381 7.125 1.00 84.47 6 A 1 ATOM 46 O O . LEU A 1 6 ? -7.307 -0.123 8.307 1.00 81.05 6 A 1 ATOM 47 C CB . LEU A 1 6 ? -7.721 2.122 6.638 1.00 79.06 6 A 1 ATOM 48 C CG . LEU A 1 6 ? -7.401 3.277 5.682 1.00 72.36 6 A 1 ATOM 49 C CD1 . LEU A 1 6 ? -7.892 4.592 6.302 1.00 68.62 6 A 1 ATOM 50 C CD2 . LEU A 1 6 ? -5.904 3.407 5.424 1.00 66.63 6 A 1 ATOM 51 N N . ASP A 1 7 ? -7.874 -1.597 6.707 1.00 84.44 7 A 1 ATOM 52 C CA . ASP A 1 7 ? -7.856 -2.727 7.628 1.00 86.25 7 A 1 ATOM 53 C C . ASP A 1 7 ? -6.421 -2.911 8.164 1.00 88.12 7 A 1 ATOM 54 O O . ASP A 1 7 ? -5.475 -2.915 7.371 1.00 86.82 7 A 1 ATOM 55 C CB . ASP A 1 7 ? -8.380 -3.989 6.931 1.00 82.84 7 A 1 ATOM 56 C CG . ASP A 1 7 ? -8.672 -5.085 7.949 1.00 74.38 7 A 1 ATOM 57 O OD1 . ASP A 1 7 ? -7.700 -5.675 8.453 1.00 70.77 7 A 1 ATOM 58 O OD2 . ASP A 1 7 ? -9.865 -5.304 8.236 1.00 70.75 7 A 1 ATOM 59 N N . PRO A 1 8 ? -6.223 -3.049 9.485 1.00 86.64 8 A 1 ATOM 60 C CA . PRO A 1 8 ? -4.897 -3.235 10.079 1.00 87.34 8 A 1 ATOM 61 C C . PRO A 1 8 ? -4.097 -4.381 9.449 1.00 89.46 8 A 1 ATOM 62 O O . PRO A 1 8 ? -2.868 -4.330 9.415 1.00 86.31 8 A 1 ATOM 63 C CB . PRO A 1 8 ? -5.163 -3.511 11.563 1.00 84.32 8 A 1 ATOM 64 C CG . PRO A 1 8 ? -6.504 -2.840 11.831 1.00 79.88 8 A 1 ATOM 65 C CD . PRO A 1 8 ? -7.246 -2.977 10.508 1.00 83.00 8 A 1 ATOM 66 N N . LEU A 1 9 ? -4.770 -5.385 8.891 1.00 87.72 9 A 1 ATOM 67 C CA . LEU A 1 9 ? -4.149 -6.517 8.194 1.00 88.22 9 A 1 ATOM 68 C C . LEU A 1 9 ? -3.544 -6.122 6.837 1.00 89.73 9 A 1 ATOM 69 O O . LEU A 1 9 ? -2.695 -6.838 6.313 1.00 87.77 9 A 1 ATOM 70 C CB . LEU A 1 9 ? -5.202 -7.622 8.012 1.00 86.32 9 A 1 ATOM 71 C CG . LEU A 1 9 ? -5.763 -8.188 9.328 1.00 79.72 9 A 1 ATOM 72 C CD1 . LEU A 1 9 ? -6.887 -9.178 9.019 1.00 76.31 9 A 1 ATOM 73 C CD2 . LEU A 1 9 ? -4.685 -8.925 10.128 1.00 74.50 9 A 1 ATOM 74 N N . TRP A 1 10 ? -3.937 -4.965 6.261 1.00 88.30 10 A 1 ATOM 75 C CA . TRP A 1 10 ? -3.401 -4.430 5.008 1.00 89.35 10 A 1 ATOM 76 C C . TRP A 1 10 ? -2.246 -3.449 5.231 1.00 91.52 10 A 1 ATOM 77 O O . TRP A 1 10 ? -1.534 -3.124 4.279 1.00 90.26 10 A 1 ATOM 78 C CB . TRP A 1 10 ? -4.526 -3.796 4.194 1.00 86.74 10 A 1 ATOM 79 C CG . TRP A 1 10 ? -5.461 -4.757 3.528 1.00 81.49 10 A 1 ATOM 80 C CD1 . TRP A 1 10 ? -5.869 -5.958 3.990 1.00 75.75 10 A 1 ATOM 81 C CD2 . TRP A 1 10 ? -6.107 -4.603 2.228 1.00 78.04 10 A 1 ATOM 82 N NE1 . TRP A 1 10 ? -6.711 -6.558 3.076 1.00 72.53 10 A 1 ATOM 83 C CE2 . TRP A 1 10 ? -6.890 -5.761 1.974 1.00 76.80 10 A 1 ATOM 84 C CE3 . TRP A 1 10 ? -6.089 -3.596 1.246 1.00 69.22 10 A 1 ATOM 85 C CZ2 . TRP A 1 10 ? -7.636 -5.911 0.782 1.00 71.68 10 A 1 ATOM 86 C CZ3 . TRP A 1 10 ? -6.837 -3.739 0.054 1.00 69.46 10 A 1 ATOM 87 C CH2 . TRP A 1 10 ? -7.602 -4.891 -0.176 1.00 70.07 10 A 1 ATOM 88 N N . ALA A 1 11 ? -2.005 -3.024 6.471 1.00 91.80 11 A 1 ATOM 89 C CA . ALA A 1 11 ? -0.902 -2.133 6.818 1.00 92.17 11 A 1 ATOM 90 C C . ALA A 1 11 ? 0.471 -2.630 6.318 1.00 93.41 11 A 1 ATOM 91 O O . ALA A 1 11 ? 1.190 -1.823 5.724 1.00 92.65 11 A 1 ATOM 92 C CB . ALA A 1 11 ? -0.921 -1.858 8.328 1.00 89.90 11 A 1 ATOM 93 N N . PRO A 1 12 ? 0.836 -3.918 6.431 1.00 92.48 12 A 1 ATOM 94 C CA . PRO A 1 12 ? 2.100 -4.419 5.890 1.00 92.85 12 A 1 ATOM 95 C C . PRO A 1 12 ? 2.209 -4.240 4.374 1.00 93.62 12 A 1 ATOM 96 O O . PRO A 1 12 ? 3.248 -3.818 3.881 1.00 90.86 12 A 1 ATOM 97 C CB . PRO A 1 12 ? 2.167 -5.901 6.282 1.00 90.78 12 A 1 ATOM 98 C CG . PRO A 1 12 ? 1.233 -6.010 7.478 1.00 88.52 12 A 1 ATOM 99 C CD . PRO A 1 12 ? 0.156 -4.975 7.162 1.00 91.81 12 A 1 ATOM 100 N N . GLY A 1 13 ? 1.141 -4.510 3.636 1.00 92.88 13 A 1 ATOM 101 C CA . GLY A 1 13 ? 1.115 -4.321 2.184 1.00 92.37 13 A 1 ATOM 102 C C . GLY A 1 13 ? 1.283 -2.858 1.784 1.00 93.63 13 A 1 ATOM 103 O O . GLY A 1 13 ? 2.055 -2.551 0.874 1.00 92.35 13 A 1 ATOM 104 N N . PHE A 1 14 ? 0.620 -1.942 2.504 1.00 89.88 14 A 1 ATOM 105 C CA . PHE A 1 14 ? 0.753 -0.504 2.274 1.00 91.30 14 A 1 ATOM 106 C C . PHE A 1 14 ? 2.177 -0.014 2.566 1.00 93.70 14 A 1 ATOM 107 O O . PHE A 1 14 ? 2.736 0.746 1.774 1.00 93.71 14 A 1 ATOM 108 C CB . PHE A 1 14 ? -0.280 0.237 3.126 1.00 89.47 14 A 1 ATOM 109 C CG . PHE A 1 14 ? -0.303 1.722 2.847 1.00 85.68 14 A 1 ATOM 110 C CD1 . PHE A 1 14 ? 0.445 2.606 3.640 1.00 82.89 14 A 1 ATOM 111 C CD2 . PHE A 1 14 ? -1.041 2.213 1.764 1.00 82.07 14 A 1 ATOM 112 C CE1 . PHE A 1 14 ? 0.459 3.978 3.350 1.00 79.74 14 A 1 ATOM 113 C CE2 . PHE A 1 14 ? -1.029 3.583 1.471 1.00 78.82 14 A 1 ATOM 114 C CZ . PHE A 1 14 ? -0.279 4.466 2.262 1.00 78.35 14 A 1 ATOM 115 N N . LEU A 1 15 ? 2.797 -0.484 3.640 1.00 93.40 15 A 1 ATOM 116 C CA . LEU A 1 15 ? 4.181 -0.158 3.981 1.00 93.71 15 A 1 ATOM 117 C C . LEU A 1 15 ? 5.161 -0.654 2.912 1.00 95.18 15 A 1 ATOM 118 O O . LEU A 1 15 ? 6.058 0.091 2.528 1.00 95.15 15 A 1 ATOM 119 C CB . LEU A 1 15 ? 4.533 -0.751 5.350 1.00 92.91 15 A 1 ATOM 120 C CG . LEU A 1 15 ? 3.852 -0.051 6.538 1.00 87.25 15 A 1 ATOM 121 C CD1 . LEU A 1 15 ? 4.113 -0.851 7.816 1.00 85.19 15 A 1 ATOM 122 C CD2 . LEU A 1 15 ? 4.373 1.367 6.743 1.00 85.02 15 A 1 ATOM 123 N N . CYS A 1 16 ? 4.973 -1.856 2.364 1.00 94.81 16 A 1 ATOM 124 C CA . CYS A 1 16 ? 5.792 -2.355 1.261 1.00 95.52 16 A 1 ATOM 125 C C . CYS A 1 16 ? 5.695 -1.451 0.025 1.00 96.25 16 A 1 ATOM 126 O O . CYS A 1 16 ? 6.715 -1.125 -0.572 1.00 95.73 16 A 1 ATOM 127 C CB . CYS A 1 16 ? 5.369 -3.782 0.902 1.00 94.50 16 A 1 ATOM 128 S SG . CYS A 1 16 ? 5.842 -4.947 2.209 1.00 89.52 16 A 1 ATOM 129 N N . VAL A 1 17 ? 4.489 -1.011 -0.341 1.00 94.76 17 A 1 ATOM 130 C CA . VAL A 1 17 ? 4.296 -0.090 -1.471 1.00 94.76 17 A 1 ATOM 131 C C . VAL A 1 17 ? 4.973 1.256 -1.203 1.00 96.01 17 A 1 ATOM 132 O O . VAL A 1 17 ? 5.652 1.772 -2.089 1.00 96.01 17 A 1 ATOM 133 C CB . VAL A 1 17 ? 2.802 0.089 -1.788 1.00 93.10 17 A 1 ATOM 134 C CG1 . VAL A 1 17 ? 2.552 1.168 -2.845 1.00 90.75 17 A 1 ATOM 135 C CG2 . VAL A 1 17 ? 2.210 -1.219 -2.323 1.00 91.07 17 A 1 ATOM 136 N N . ALA A 1 18 ? 4.839 1.804 0.008 1.00 96.09 18 A 1 ATOM 137 C CA . ALA A 1 18 ? 5.486 3.060 0.382 1.00 95.92 18 A 1 ATOM 138 C C . ALA A 1 18 ? 7.020 2.967 0.280 1.00 96.76 18 A 1 ATOM 139 O O . ALA A 1 18 ? 7.638 3.839 -0.326 1.00 96.42 18 A 1 ATOM 140 C CB . ALA A 1 18 ? 5.026 3.450 1.791 1.00 94.85 18 A 1 ATOM 141 N N . LEU A 1 19 ? 7.620 1.884 0.760 1.00 96.49 19 A 1 ATOM 142 C CA . LEU A 1 19 ? 9.066 1.648 0.671 1.00 96.51 19 A 1 ATOM 143 C C . LEU A 1 19 ? 9.547 1.509 -0.778 1.00 97.37 19 A 1 ATOM 144 O O . LEU A 1 19 ? 10.599 2.039 -1.137 1.00 97.13 19 A 1 ATOM 145 C CB . LEU A 1 19 ? 9.418 0.377 1.459 1.00 95.88 19 A 1 ATOM 146 C CG . LEU A 1 19 ? 9.329 0.533 2.986 1.00 90.41 19 A 1 ATOM 147 C CD1 . LEU A 1 19 ? 9.467 -0.845 3.643 1.00 88.27 19 A 1 ATOM 148 C CD2 . LEU A 1 19 ? 10.431 1.438 3.529 1.00 88.50 19 A 1 ATOM 149 N N . ILE A 1 20 ? 8.786 0.830 -1.636 1.00 97.58 20 A 1 ATOM 150 C CA . ILE A 1 20 ? 9.111 0.713 -3.065 1.00 97.50 20 A 1 ATOM 151 C C . ILE A 1 20 ? 9.093 2.092 -3.730 1.00 97.84 20 A 1 ATOM 152 O O . ILE A 1 20 ? 10.012 2.419 -4.484 1.00 97.74 20 A 1 ATOM 153 C CB . ILE A 1 20 ? 8.153 -0.276 -3.762 1.00 97.08 20 A 1 ATOM 154 C CG1 . ILE A 1 20 ? 8.429 -1.722 -3.284 1.00 96.03 20 A 1 ATOM 155 C CG2 . ILE A 1 20 ? 8.297 -0.211 -5.298 1.00 95.42 20 A 1 ATOM 156 C CD1 . ILE A 1 20 ? 7.291 -2.700 -3.604 1.00 91.48 20 A 1 ATOM 157 N N . LEU A 1 21 ? 8.081 2.910 -3.446 1.00 97.56 21 A 1 ATOM 158 C CA . LEU A 1 21 ? 7.971 4.262 -3.999 1.00 97.42 21 A 1 ATOM 159 C C . LEU A 1 21 ? 9.102 5.171 -3.508 1.00 97.62 21 A 1 ATOM 160 O O . LEU A 1 21 ? 9.678 5.905 -4.308 1.00 97.39 21 A 1 ATOM 161 C CB . LEU A 1 21 ? 6.602 4.857 -3.637 1.00 96.77 21 A 1 ATOM 162 C CG . LEU A 1 21 ? 5.412 4.215 -4.375 1.00 92.86 21 A 1 ATOM 163 C CD1 . LEU A 1 21 ? 4.106 4.770 -3.806 1.00 89.46 21 A 1 ATOM 164 C CD2 . LEU A 1 21 ? 5.442 4.498 -5.875 1.00 89.42 21 A 1 ATOM 165 N N . GLU A 1 22 ? 9.453 5.095 -2.229 1.00 97.42 22 A 1 ATOM 166 C CA . GLU A 1 22 ? 10.581 5.839 -1.657 1.00 97.29 22 A 1 ATOM 167 C C . GLU A 1 22 ? 11.903 5.436 -2.320 1.00 97.70 22 A 1 ATOM 168 O O . GLU A 1 22 ? 12.649 6.290 -2.801 1.00 97.10 22 A 1 ATOM 169 C CB . GLU A 1 22 ? 10.609 5.604 -0.139 1.00 96.43 22 A 1 ATOM 170 C CG . GLU A 1 22 ? 11.628 6.504 0.572 1.00 87.00 22 A 1 ATOM 171 C CD . GLU A 1 22 ? 11.630 6.292 2.096 1.00 83.81 22 A 1 ATOM 172 O OE1 . GLU A 1 22 ? 12.696 6.508 2.716 1.00 76.45 22 A 1 ATOM 173 O OE2 . GLU A 1 22 ? 10.572 5.917 2.652 1.00 79.24 22 A 1 ATOM 174 N N . THR A 1 23 ? 12.150 4.132 -2.477 1.00 97.72 23 A 1 ATOM 175 C CA . THR A 1 23 ? 13.363 3.614 -3.132 1.00 97.52 23 A 1 ATOM 176 C C . THR A 1 23 ? 13.424 3.993 -4.614 1.00 97.45 23 A 1 ATOM 177 O O . THR A 1 23 ? 14.500 4.253 -5.141 1.00 96.35 23 A 1 ATOM 178 C CB . THR A 1 23 ? 13.440 2.086 -2.995 1.00 96.63 23 A 1 ATOM 179 O OG1 . THR A 1 23 ? 13.326 1.687 -1.647 1.00 89.96 23 A 1 ATOM 180 C CG2 . THR A 1 23 ? 14.767 1.523 -3.492 1.00 86.91 23 A 1 ATOM 181 N N . ALA A 1 24 ? 12.282 4.036 -5.305 1.00 98.13 24 A 1 ATOM 182 C CA . ALA A 1 24 ? 12.215 4.409 -6.719 1.00 97.86 24 A 1 ATOM 183 C C . ALA A 1 24 ? 12.356 5.923 -6.955 1.00 97.62 24 A 1 ATOM 184 O O . ALA A 1 24 ? 12.672 6.333 -8.074 1.00 96.25 24 A 1 ATOM 185 C CB . ALA A 1 24 ? 10.894 3.883 -7.297 1.00 97.25 24 A 1 ATOM 186 N N . SER A 1 25 ? 12.092 6.749 -5.945 1.00 96.98 25 A 1 ATOM 187 C CA . SER A 1 25 ? 12.202 8.215 -6.012 1.00 96.21 25 A 1 ATOM 188 C C . SER A 1 25 ? 13.538 8.766 -5.498 1.00 95.21 25 A 1 ATOM 189 O O . SER A 1 25 ? 13.799 9.957 -5.669 1.00 91.64 25 A 1 ATOM 190 C CB . SER A 1 25 ? 11.023 8.862 -5.279 1.00 93.87 25 A 1 ATOM 191 O OG . SER A 1 25 ? 11.017 8.569 -3.895 1.00 80.68 25 A 1 ATOM 192 N N . GLY A 1 26 ? 14.358 7.919 -4.874 1.00 92.48 26 A 1 ATOM 193 C CA . GLY A 1 26 ? 15.674 8.247 -4.334 1.00 87.37 26 A 1 ATOM 194 C C . GLY A 1 26 ? 16.837 7.964 -5.276 1.00 81.24 26 A 1 ATOM 195 O O . GLY A 1 26 ? 16.658 7.218 -6.258 1.00 73.35 26 A 1 ATOM 196 O OXT . GLY A 1 26 ? 17.960 8.472 -4.984 1.00 80.42 26 A 1 #