# 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_nergal # _entry.id nergal # 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" "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 H10 N3 O2" 156.162 HIS y HISTIDINE c1c([nH+]c[nH]1)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" "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" "C9 H11 N O3" 181.189 TYR y TYROSINE c1cc(ccc1C[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 SER 2 1 n LYS 3 1 n HIS 4 1 n ARG 5 1 n GLY 6 1 n LYS 7 1 n ALA 8 1 n LYS 9 1 n ARG 10 1 n ARG 11 1 n ALA 12 1 n THR 13 1 n TRP 14 1 n VAL 15 1 n GLN 16 1 n THR 17 1 n LYS 18 1 n ARG 19 1 n SER 20 1 n PRO 21 1 n LYS 22 1 n ASN 23 1 n LYS 24 1 n HIS 25 1 n ARG 26 1 n TRP 27 1 n GLU 28 1 n THR 29 1 n GLU 30 1 n VAL 31 1 n ASN 32 1 n ARG 33 1 n ALA 34 1 n ARG 35 1 n ARG 36 1 n LYS 37 1 n LEU 38 1 n ALA 39 1 n TYR 40 1 n ALA 41 1 n GLU 42 1 n TYR 43 1 n HIS 44 1 n LYS 45 1 n MET 46 1 n LYS 47 1 n ASN 48 1 n ARG 49 1 n ARG 50 1 n GLY 51 1 n ARG 52 1 n ASN 53 1 n TYR 54 1 n VAL 55 # _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 (3.0.1 @ 2025-04-07 01:30:28)" _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 67.30 _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 50.38 1 1 A SER 2 2 52.27 1 2 A LYS 3 2 56.17 1 3 A HIS 4 2 54.92 1 4 A ARG 5 2 56.44 1 5 A GLY 6 2 58.68 1 6 A LYS 7 2 55.75 1 7 A ALA 8 2 61.04 1 8 A LYS 9 2 50.97 1 9 A ARG 10 2 51.41 1 10 A ARG 11 2 49.14 1 11 A ALA 12 2 54.97 1 12 A THR 13 2 51.15 1 13 A TRP 14 2 44.52 1 14 A VAL 15 2 51.23 1 15 A GLN 16 2 46.47 1 16 A THR 17 2 51.68 1 17 A LYS 18 2 53.16 1 18 A ARG 19 2 52.63 1 19 A SER 20 2 65.81 1 20 A PRO 21 2 69.46 1 21 A LYS 22 2 65.91 1 22 A ASN 23 2 69.77 1 23 A LYS 24 2 69.53 1 24 A HIS 25 2 69.69 1 25 A ARG 26 2 68.41 1 26 A TRP 27 2 69.47 1 27 A GLU 28 2 73.68 1 28 A THR 29 2 79.51 1 29 A GLU 30 2 73.51 1 30 A VAL 31 2 79.62 1 31 A ASN 32 2 78.84 1 32 A ARG 33 2 76.77 1 33 A ALA 34 2 87.81 1 34 A ARG 35 2 75.84 1 35 A ARG 36 2 77.46 1 36 A LYS 37 2 83.24 1 37 A LEU 38 2 81.45 1 38 A ALA 39 2 89.95 1 39 A TYR 40 2 86.86 1 40 A ALA 41 2 89.57 1 41 A GLU 42 2 80.38 1 42 A TYR 43 2 81.14 1 43 A HIS 44 2 83.29 1 44 A LYS 45 2 81.66 1 45 A MET 46 2 79.50 1 46 A LYS 47 2 80.44 1 47 A ASN 48 2 81.97 1 48 A ARG 49 2 74.83 1 49 A ARG 50 2 72.53 1 50 A GLY 51 2 83.08 1 51 A ARG 52 2 65.69 1 52 A ASN 53 2 66.11 1 53 A TYR 54 2 55.85 1 54 A VAL 55 2 55.04 1 55 # _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 SER . 2 A 2 A 3 1 n LYS . 3 A 3 A 4 1 n HIS . 4 A 4 A 5 1 n ARG . 5 A 5 A 6 1 n GLY . 6 A 6 A 7 1 n LYS . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n LYS . 9 A 9 A 10 1 n ARG . 10 A 10 A 11 1 n ARG . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n THR . 13 A 13 A 14 1 n TRP . 14 A 14 A 15 1 n VAL . 15 A 15 A 16 1 n GLN . 16 A 16 A 17 1 n THR . 17 A 17 A 18 1 n LYS . 18 A 18 A 19 1 n ARG . 19 A 19 A 20 1 n SER . 20 A 20 A 21 1 n PRO . 21 A 21 A 22 1 n LYS . 22 A 22 A 23 1 n ASN . 23 A 23 A 24 1 n LYS . 24 A 24 A 25 1 n HIS . 25 A 25 A 26 1 n ARG . 26 A 26 A 27 1 n TRP . 27 A 27 A 28 1 n GLU . 28 A 28 A 29 1 n THR . 29 A 29 A 30 1 n GLU . 30 A 30 A 31 1 n VAL . 31 A 31 A 32 1 n ASN . 32 A 32 A 33 1 n ARG . 33 A 33 A 34 1 n ALA . 34 A 34 A 35 1 n ARG . 35 A 35 A 36 1 n ARG . 36 A 36 A 37 1 n LYS . 37 A 37 A 38 1 n LEU . 38 A 38 A 39 1 n ALA . 39 A 39 A 40 1 n TYR . 40 A 40 A 41 1 n ALA . 41 A 41 A 42 1 n GLU . 42 A 42 A 43 1 n TYR . 43 A 43 A 44 1 n HIS . 44 A 44 A 45 1 n LYS . 45 A 45 A 46 1 n MET . 46 A 46 A 47 1 n LYS . 47 A 47 A 48 1 n ASN . 48 A 48 A 49 1 n ARG . 49 A 49 A 50 1 n ARG . 50 A 50 A 51 1 n GLY . 51 A 51 A 52 1 n ARG . 52 A 52 A 53 1 n ASN . 53 A 53 A 54 1 n TYR . 54 A 54 A 55 1 n VAL . 55 A 55 # _software.classification other _software.date ? _software.description "Structure prediction" _software.name AlphaFold _software.pdbx_ordinal 1 _software.type package _software.version "AlphaFold-beta-20231127 (fa08f1a239cfd4fd49a5c37bef32bd41139da97e359ba389d3209450484ef018)" # _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 ? -11.949 36.174 -44.787 1.00 44.02 1 A 1 ATOM 2 C CA . MET A 1 1 ? -11.908 34.704 -44.625 1.00 56.86 1 A 1 ATOM 3 C C . MET A 1 1 ? -10.964 34.350 -43.476 1.00 56.13 1 A 1 ATOM 4 O O . MET A 1 1 ? -9.761 34.496 -43.619 1.00 52.08 1 A 1 ATOM 5 C CB . MET A 1 1 ? -11.451 34.027 -45.927 1.00 54.33 1 A 1 ATOM 6 C CG . MET A 1 1 ? -12.500 34.130 -47.040 1.00 49.44 1 A 1 ATOM 7 S SD . MET A 1 1 ? -11.863 33.511 -48.619 1.00 47.28 1 A 1 ATOM 8 C CE . MET A 1 1 ? -13.070 32.215 -49.002 1.00 42.93 1 A 1 ATOM 9 N N . SER A 1 2 ? -11.500 33.988 -42.304 1.00 49.46 2 A 1 ATOM 10 C CA . SER A 1 2 ? -10.704 33.681 -41.106 1.00 56.46 2 A 1 ATOM 11 C C . SER A 1 2 ? -10.251 32.218 -41.135 1.00 54.63 2 A 1 ATOM 12 O O . SER A 1 2 ? -11.078 31.307 -41.163 1.00 52.47 2 A 1 ATOM 13 C CB . SER A 1 2 ? -11.515 33.989 -39.841 1.00 54.69 2 A 1 ATOM 14 O OG . SER A 1 2 ? -10.701 33.797 -38.702 1.00 45.92 2 A 1 ATOM 15 N N . LYS A 1 3 ? -8.937 31.997 -41.181 1.00 54.37 3 A 1 ATOM 16 C CA . LYS A 1 3 ? -8.346 30.651 -41.147 1.00 61.22 3 A 1 ATOM 17 C C . LYS A 1 3 ? -8.295 30.162 -39.695 1.00 60.21 3 A 1 ATOM 18 O O . LYS A 1 3 ? -7.407 30.552 -38.942 1.00 58.03 3 A 1 ATOM 19 C CB . LYS A 1 3 ? -6.952 30.650 -41.812 1.00 60.69 3 A 1 ATOM 20 C CG . LYS A 1 3 ? -7.007 30.839 -43.344 1.00 57.08 3 A 1 ATOM 21 C CD . LYS A 1 3 ? -5.607 30.794 -43.980 1.00 56.83 3 A 1 ATOM 22 C CE . LYS A 1 3 ? -5.698 30.978 -45.506 1.00 50.95 3 A 1 ATOM 23 N NZ . LYS A 1 3 ? -4.373 30.993 -46.175 1.00 46.17 3 A 1 ATOM 24 N N . HIS A 1 4 ? -9.231 29.316 -39.306 1.00 58.93 4 A 1 ATOM 25 C CA . HIS A 1 4 ? -9.146 28.605 -38.031 1.00 62.41 4 A 1 ATOM 26 C C . HIS A 1 4 ? -7.913 27.689 -38.020 1.00 61.02 4 A 1 ATOM 27 O O . HIS A 1 4 ? -7.896 26.625 -38.633 1.00 60.53 4 A 1 ATOM 28 C CB . HIS A 1 4 ? -10.441 27.820 -37.773 1.00 60.25 4 A 1 ATOM 29 C CG . HIS A 1 4 ? -11.551 28.682 -37.221 1.00 54.94 4 A 1 ATOM 30 N ND1 . HIS A 1 4 ? -11.640 29.158 -35.931 1.00 49.52 4 A 1 ATOM 31 C CD2 . HIS A 1 4 ? -12.659 29.130 -37.886 1.00 48.60 4 A 1 ATOM 32 C CE1 . HIS A 1 4 ? -12.776 29.869 -35.826 1.00 46.29 4 A 1 ATOM 33 N NE2 . HIS A 1 4 ? -13.426 29.882 -36.994 1.00 46.72 4 A 1 ATOM 34 N N . ARG A 1 5 ? -6.852 28.116 -37.304 1.00 60.28 5 A 1 ATOM 35 C CA . ARG A 1 5 ? -5.726 27.238 -36.955 1.00 64.67 5 A 1 ATOM 36 C C . ARG A 1 5 ? -6.234 26.169 -35.984 1.00 63.62 5 A 1 ATOM 37 O O . ARG A 1 5 ? -6.477 26.449 -34.811 1.00 61.11 5 A 1 ATOM 38 C CB . ARG A 1 5 ? -4.558 28.048 -36.346 1.00 63.09 5 A 1 ATOM 39 C CG . ARG A 1 5 ? -3.545 28.530 -37.396 1.00 57.65 5 A 1 ATOM 40 C CD . ARG A 1 5 ? -2.406 29.308 -36.720 1.00 57.63 5 A 1 ATOM 41 N NE . ARG A 1 5 ? -1.260 29.534 -37.622 1.00 52.45 5 A 1 ATOM 42 C CZ . ARG A 1 5 ? -0.155 30.215 -37.343 1.00 50.05 5 A 1 ATOM 43 N NH1 . ARG A 1 5 ? 0.016 30.821 -36.198 1.00 47.11 5 A 1 ATOM 44 N NH2 . ARG A 1 5 ? 0.812 30.302 -38.218 1.00 43.18 5 A 1 ATOM 45 N N . GLY A 1 6 ? -6.401 24.953 -36.472 1.00 55.98 6 A 1 ATOM 46 C CA . GLY A 1 6 ? -6.697 23.795 -35.632 1.00 60.29 6 A 1 ATOM 47 C C . GLY A 1 6 ? -5.622 23.633 -34.555 1.00 60.16 6 A 1 ATOM 48 O O . GLY A 1 6 ? -4.434 23.544 -34.863 1.00 58.30 6 A 1 ATOM 49 N N . LYS A 1 7 ? -6.029 23.644 -33.279 1.00 57.16 7 A 1 ATOM 50 C CA . LYS A 1 7 ? -5.122 23.376 -32.157 1.00 61.42 7 A 1 ATOM 51 C C . LYS A 1 7 ? -4.591 21.946 -32.297 1.00 59.43 7 A 1 ATOM 52 O O . LYS A 1 7 ? -5.359 20.991 -32.209 1.00 57.38 7 A 1 ATOM 53 C CB . LYS A 1 7 ? -5.837 23.586 -30.810 1.00 60.61 7 A 1 ATOM 54 C CG . LYS A 1 7 ? -6.123 25.075 -30.509 1.00 55.72 7 A 1 ATOM 55 C CD . LYS A 1 7 ? -6.821 25.263 -29.149 1.00 55.21 7 A 1 ATOM 56 C CE . LYS A 1 7 ? -7.077 26.752 -28.878 1.00 49.29 7 A 1 ATOM 57 N NZ . LYS A 1 7 ? -7.826 26.994 -27.615 1.00 45.51 7 A 1 ATOM 58 N N . ALA A 1 8 ? -3.285 21.816 -32.508 1.00 58.69 8 A 1 ATOM 59 C CA . ALA A 1 8 ? -2.630 20.516 -32.519 1.00 62.25 8 A 1 ATOM 60 C C . ALA A 1 8 ? -2.876 19.810 -31.173 1.00 62.38 8 A 1 ATOM 61 O O . ALA A 1 8 ? -2.486 20.300 -30.111 1.00 61.27 8 A 1 ATOM 62 C CB . ALA A 1 8 ? -1.139 20.708 -32.824 1.00 60.62 8 A 1 ATOM 63 N N . LYS A 1 9 ? -3.559 18.682 -31.207 1.00 50.76 9 A 1 ATOM 64 C CA . LYS A 1 9 ? -3.835 17.856 -30.029 1.00 55.49 9 A 1 ATOM 65 C C . LYS A 1 9 ? -2.496 17.311 -29.525 1.00 54.73 9 A 1 ATOM 66 O O . LYS A 1 9 ? -1.896 16.452 -30.169 1.00 54.32 9 A 1 ATOM 67 C CB . LYS A 1 9 ? -4.853 16.767 -30.427 1.00 55.57 9 A 1 ATOM 68 C CG . LYS A 1 9 ? -5.619 16.164 -29.234 1.00 50.76 9 A 1 ATOM 69 C CD . LYS A 1 9 ? -6.722 15.213 -29.745 1.00 50.32 9 A 1 ATOM 70 C CE . LYS A 1 9 ? -7.622 14.714 -28.607 1.00 45.27 9 A 1 ATOM 71 N NZ . LYS A 1 9 ? -8.731 13.855 -29.103 1.00 41.50 9 A 1 ATOM 72 N N . ARG A 1 10 ? -2.004 17.846 -28.392 1.00 55.34 10 A 1 ATOM 73 C CA . ARG A 1 10 ? -0.771 17.356 -27.752 1.00 58.26 10 A 1 ATOM 74 C C . ARG A 1 10 ? -0.933 15.858 -27.491 1.00 57.73 10 A 1 ATOM 75 O O . ARG A 1 10 ? -1.783 15.463 -26.697 1.00 57.95 10 A 1 ATOM 76 C CB . ARG A 1 10 ? -0.480 18.129 -26.444 1.00 57.34 10 A 1 ATOM 77 C CG . ARG A 1 10 ? -0.041 19.586 -26.696 1.00 52.39 10 A 1 ATOM 78 C CD . ARG A 1 10 ? 0.151 20.382 -25.389 1.00 52.12 10 A 1 ATOM 79 N NE . ARG A 1 10 ? 1.298 19.925 -24.576 1.00 48.28 10 A 1 ATOM 80 C CZ . ARG A 1 10 ? 1.617 20.355 -23.353 1.00 44.81 10 A 1 ATOM 81 N NH1 . ARG A 1 10 ? 0.897 21.240 -22.718 1.00 42.54 10 A 1 ATOM 82 N NH2 . ARG A 1 10 ? 2.680 19.900 -22.743 1.00 38.78 10 A 1 ATOM 83 N N . ARG A 1 11 ? -0.154 15.045 -28.191 1.00 53.68 11 A 1 ATOM 84 C CA . ARG A 1 11 ? -0.090 13.609 -27.909 1.00 56.84 11 A 1 ATOM 85 C C . ARG A 1 11 ? 0.553 13.442 -26.532 1.00 56.30 11 A 1 ATOM 86 O O . ARG A 1 11 ? 1.679 13.879 -26.328 1.00 55.12 11 A 1 ATOM 87 C CB . ARG A 1 11 ? 0.692 12.859 -29.002 1.00 54.72 11 A 1 ATOM 88 C CG . ARG A 1 11 ? -0.111 12.733 -30.309 1.00 49.80 11 A 1 ATOM 89 C CD . ARG A 1 11 ? 0.665 11.896 -31.340 1.00 49.27 11 A 1 ATOM 90 N NE . ARG A 1 11 ? -0.176 11.547 -32.511 1.00 44.93 11 A 1 ATOM 91 C CZ . ARG A 1 11 ? 0.151 10.711 -33.487 1.00 43.29 11 A 1 ATOM 92 N NH1 . ARG A 1 11 ? 1.312 10.116 -33.539 1.00 40.09 11 A 1 ATOM 93 N NH2 . ARG A 1 11 ? -0.697 10.451 -34.443 1.00 36.52 11 A 1 ATOM 94 N N . ALA A 1 12 ? -0.170 12.876 -25.591 1.00 54.03 12 A 1 ATOM 95 C CA . ALA A 1 12 ? 0.398 12.499 -24.306 1.00 55.27 12 A 1 ATOM 96 C C . ALA A 1 12 ? 1.461 11.415 -24.549 1.00 56.03 12 A 1 ATOM 97 O O . ALA A 1 12 ? 1.151 10.338 -25.062 1.00 54.96 12 A 1 ATOM 98 C CB . ALA A 1 12 ? -0.728 12.032 -23.372 1.00 54.56 12 A 1 ATOM 99 N N . THR A 1 13 ? 2.714 11.722 -24.216 1.00 51.51 13 A 1 ATOM 100 C CA . THR A 1 13 ? 3.799 10.742 -24.254 1.00 53.35 13 A 1 ATOM 101 C C . THR A 1 13 ? 3.627 9.823 -23.049 1.00 53.45 13 A 1 ATOM 102 O O . THR A 1 13 ? 3.969 10.178 -21.925 1.00 51.97 13 A 1 ATOM 103 C CB . THR A 1 13 ? 5.179 11.419 -24.248 1.00 53.10 13 A 1 ATOM 104 O OG1 . THR A 1 13 ? 5.176 12.558 -25.082 1.00 46.57 13 A 1 ATOM 105 C CG2 . THR A 1 13 ? 6.259 10.482 -24.776 1.00 48.12 13 A 1 ATOM 106 N N . TRP A 1 14 ? 3.040 8.657 -23.266 1.00 51.48 14 A 1 ATOM 107 C CA . TRP A 1 14 ? 2.931 7.646 -22.220 1.00 52.58 14 A 1 ATOM 108 C C . TRP A 1 14 ? 4.312 7.024 -22.001 1.00 52.12 14 A 1 ATOM 109 O O . TRP A 1 14 ? 4.808 6.281 -22.843 1.00 51.95 14 A 1 ATOM 110 C CB . TRP A 1 14 ? 1.877 6.606 -22.607 1.00 50.66 14 A 1 ATOM 111 C CG . TRP A 1 14 ? 0.488 7.155 -22.688 1.00 46.96 14 A 1 ATOM 112 C CD1 . TRP A 1 14 ? -0.118 7.623 -23.803 1.00 42.12 14 A 1 ATOM 113 C CD2 . TRP A 1 14 ? -0.480 7.336 -21.610 1.00 43.34 14 A 1 ATOM 114 N NE1 . TRP A 1 14 ? -1.385 8.077 -23.495 1.00 38.25 14 A 1 ATOM 115 C CE2 . TRP A 1 14 ? -1.667 7.924 -22.150 1.00 41.96 14 A 1 ATOM 116 C CE3 . TRP A 1 14 ? -0.478 7.064 -20.222 1.00 39.46 14 A 1 ATOM 117 C CZ2 . TRP A 1 14 ? -2.789 8.220 -21.367 1.00 38.66 14 A 1 ATOM 118 C CZ3 . TRP A 1 14 ? -1.594 7.358 -19.431 1.00 37.08 14 A 1 ATOM 119 C CH2 . TRP A 1 14 ? -2.752 7.933 -19.997 1.00 36.70 14 A 1 ATOM 120 N N . VAL A 1 15 ? 4.931 7.324 -20.863 1.00 52.00 15 A 1 ATOM 121 C CA . VAL A 1 15 ? 6.116 6.589 -20.411 1.00 53.98 15 A 1 ATOM 122 C C . VAL A 1 15 ? 5.639 5.203 -19.993 1.00 54.17 15 A 1 ATOM 123 O O . VAL A 1 15 ? 5.054 5.017 -18.924 1.00 51.92 15 A 1 ATOM 124 C CB . VAL A 1 15 ? 6.853 7.322 -19.275 1.00 52.12 15 A 1 ATOM 125 C CG1 . VAL A 1 15 ? 8.096 6.534 -18.835 1.00 46.17 15 A 1 ATOM 126 C CG2 . VAL A 1 15 ? 7.308 8.713 -19.725 1.00 48.26 15 A 1 ATOM 127 N N . GLN A 1 16 ? 5.852 4.228 -20.867 1.00 48.12 16 A 1 ATOM 128 C CA . GLN A 1 16 ? 5.537 2.838 -20.581 1.00 50.42 16 A 1 ATOM 129 C C . GLN A 1 16 ? 6.511 2.344 -19.506 1.00 51.75 16 A 1 ATOM 130 O O . GLN A 1 16 ? 7.621 1.902 -19.788 1.00 51.65 16 A 1 ATOM 131 C CB . GLN A 1 16 ? 5.571 2.036 -21.894 1.00 48.81 16 A 1 ATOM 132 C CG . GLN A 1 16 ? 4.865 0.677 -21.771 1.00 45.55 16 A 1 ATOM 133 C CD . GLN A 1 16 ? 4.765 -0.040 -23.118 1.00 42.06 16 A 1 ATOM 134 O OE1 . GLN A 1 16 ? 5.447 0.268 -24.080 1.00 40.53 16 A 1 ATOM 135 N NE2 . GLN A 1 16 ? 3.910 -1.027 -23.241 1.00 39.37 16 A 1 ATOM 136 N N . THR A 1 17 ? 6.116 2.477 -18.249 1.00 54.32 17 A 1 ATOM 137 C CA . THR A 1 17 ? 6.901 1.900 -17.158 1.00 54.91 17 A 1 ATOM 138 C C . THR A 1 17 ? 6.913 0.388 -17.358 1.00 56.16 17 A 1 ATOM 139 O O . THR A 1 17 ? 5.863 -0.244 -17.446 1.00 52.98 17 A 1 ATOM 140 C CB . THR A 1 17 ? 6.373 2.301 -15.766 1.00 51.31 17 A 1 ATOM 141 O OG1 . THR A 1 17 ? 5.012 2.004 -15.596 1.00 45.93 17 A 1 ATOM 142 C CG2 . THR A 1 17 ? 6.538 3.799 -15.503 1.00 46.12 17 A 1 ATOM 143 N N . LYS A 1 18 ? 8.103 -0.214 -17.436 1.00 56.65 18 A 1 ATOM 144 C CA . LYS A 1 18 ? 8.325 -1.666 -17.592 1.00 57.72 18 A 1 ATOM 145 C C . LYS A 1 18 ? 7.859 -2.480 -16.364 1.00 57.53 18 A 1 ATOM 146 O O . LYS A 1 18 ? 8.477 -3.478 -15.996 1.00 55.47 18 A 1 ATOM 147 C CB . LYS A 1 18 ? 9.807 -1.953 -17.920 1.00 55.53 18 A 1 ATOM 148 C CG . LYS A 1 18 ? 10.306 -1.409 -19.269 1.00 52.24 18 A 1 ATOM 149 C CD . LYS A 1 18 ? 11.768 -1.835 -19.497 1.00 51.67 18 A 1 ATOM 150 C CE . LYS A 1 18 ? 12.289 -1.328 -20.848 1.00 47.66 18 A 1 ATOM 151 N NZ . LYS A 1 18 ? 13.712 -1.700 -21.077 1.00 44.00 18 A 1 ATOM 152 N N . ARG A 1 19 ? 6.815 -2.056 -15.678 1.00 61.11 19 A 1 ATOM 153 C CA . ARG A 1 19 ? 6.184 -2.822 -14.609 1.00 61.02 19 A 1 ATOM 154 C C . ARG A 1 19 ? 5.315 -3.894 -15.248 1.00 62.42 19 A 1 ATOM 155 O O . ARG A 1 19 ? 4.150 -3.669 -15.549 1.00 59.61 19 A 1 ATOM 156 C CB . ARG A 1 19 ? 5.414 -1.907 -13.640 1.00 57.05 19 A 1 ATOM 157 C CG . ARG A 1 19 ? 6.218 -1.671 -12.356 1.00 52.30 19 A 1 ATOM 158 C CD . ARG A 1 19 ? 5.433 -0.820 -11.361 1.00 50.63 19 A 1 ATOM 159 N NE . ARG A 1 19 ? 6.130 -0.732 -10.059 1.00 48.06 19 A 1 ATOM 160 C CZ . ARG A 1 19 ? 5.747 -0.018 -9.014 1.00 43.94 19 A 1 ATOM 161 N NH1 . ARG A 1 19 ? 4.668 0.716 -9.037 1.00 41.98 19 A 1 ATOM 162 N NH2 . ARG A 1 19 ? 6.441 -0.034 -7.913 1.00 40.79 19 A 1 ATOM 163 N N . SER A 1 20 ? 5.895 -5.057 -15.429 1.00 67.22 20 A 1 ATOM 164 C CA . SER A 1 20 ? 5.134 -6.250 -15.791 1.00 68.07 20 A 1 ATOM 165 C C . SER A 1 20 ? 3.966 -6.426 -14.810 1.00 69.38 20 A 1 ATOM 166 O O . SER A 1 20 ? 4.204 -6.399 -13.596 1.00 68.05 20 A 1 ATOM 167 C CB . SER A 1 20 ? 6.049 -7.479 -15.771 1.00 65.12 20 A 1 ATOM 168 O OG . SER A 1 20 ? 5.295 -8.661 -15.969 1.00 57.05 20 A 1 ATOM 169 N N . PRO A 1 21 ? 2.733 -6.633 -15.285 1.00 70.31 21 A 1 ATOM 170 C CA . PRO A 1 21 ? 1.577 -6.905 -14.423 1.00 70.95 21 A 1 ATOM 171 C C . PRO A 1 21 ? 1.830 -8.050 -13.432 1.00 73.38 21 A 1 ATOM 172 O O . PRO A 1 21 ? 1.396 -7.992 -12.278 1.00 71.36 21 A 1 ATOM 173 C CB . PRO A 1 21 ? 0.425 -7.227 -15.383 1.00 68.86 21 A 1 ATOM 174 C CG . PRO A 1 21 ? 0.799 -6.483 -16.663 1.00 64.29 21 A 1 ATOM 175 C CD . PRO A 1 21 ? 2.324 -6.569 -16.680 1.00 67.04 21 A 1 ATOM 176 N N . LYS A 1 22 ? 2.628 -9.044 -13.838 1.00 71.41 22 A 1 ATOM 177 C CA . LYS A 1 22 ? 3.059 -10.160 -12.977 1.00 71.92 22 A 1 ATOM 178 C C . LYS A 1 22 ? 3.833 -9.689 -11.735 1.00 72.59 22 A 1 ATOM 179 O O . LYS A 1 22 ? 3.674 -10.254 -10.653 1.00 69.92 22 A 1 ATOM 180 C CB . LYS A 1 22 ? 3.914 -11.155 -13.786 1.00 70.87 22 A 1 ATOM 181 C CG . LYS A 1 22 ? 3.125 -11.863 -14.903 1.00 64.14 22 A 1 ATOM 182 C CD . LYS A 1 22 ? 3.976 -12.922 -15.625 1.00 63.25 22 A 1 ATOM 183 C CE . LYS A 1 22 ? 3.142 -13.650 -16.688 1.00 57.33 22 A 1 ATOM 184 N NZ . LYS A 1 22 ? 3.906 -14.711 -17.400 1.00 51.78 22 A 1 ATOM 185 N N . ASN A 1 23 ? 4.619 -8.622 -11.855 1.00 74.21 23 A 1 ATOM 186 C CA . ASN A 1 23 ? 5.361 -8.077 -10.719 1.00 75.02 23 A 1 ATOM 187 C C . ASN A 1 23 ? 4.432 -7.396 -9.710 1.00 77.03 23 A 1 ATOM 188 O O . ASN A 1 23 ? 4.687 -7.492 -8.518 1.00 75.10 23 A 1 ATOM 189 C CB . ASN A 1 23 ? 6.464 -7.126 -11.212 1.00 71.31 23 A 1 ATOM 190 C CG . ASN A 1 23 ? 7.613 -7.843 -11.899 1.00 64.21 23 A 1 ATOM 191 O OD1 . ASN A 1 23 ? 7.757 -9.055 -11.850 1.00 61.39 23 A 1 ATOM 192 N ND2 . ASN A 1 23 ? 8.485 -7.112 -12.551 1.00 59.86 23 A 1 ATOM 193 N N . LYS A 1 24 ? 3.336 -6.755 -10.154 1.00 77.42 24 A 1 ATOM 194 C CA . LYS A 1 24 ? 2.365 -6.116 -9.248 1.00 76.75 24 A 1 ATOM 195 C C . LYS A 1 24 ? 1.754 -7.139 -8.285 1.00 77.91 24 A 1 ATOM 196 O O . LYS A 1 24 ? 1.846 -6.946 -7.072 1.00 75.75 24 A 1 ATOM 197 C CB . LYS A 1 24 ? 1.297 -5.374 -10.064 1.00 74.38 24 A 1 ATOM 198 C CG . LYS A 1 24 ? 0.329 -4.614 -9.148 1.00 65.94 24 A 1 ATOM 199 C CD . LYS A 1 24 ? -0.807 -3.954 -9.930 1.00 64.85 24 A 1 ATOM 200 C CE . LYS A 1 24 ? -1.820 -3.408 -8.914 1.00 58.92 24 A 1 ATOM 201 N NZ . LYS A 1 24 ? -3.062 -2.915 -9.543 1.00 53.83 24 A 1 ATOM 202 N N . HIS A 1 25 ? 1.242 -8.245 -8.802 1.00 79.35 25 A 1 ATOM 203 C CA . HIS A 1 25 ? 0.662 -9.312 -7.973 1.00 79.70 25 A 1 ATOM 204 C C . HIS A 1 25 ? 1.683 -9.962 -7.036 1.00 81.18 25 A 1 ATOM 205 O O . HIS A 1 25 ? 1.362 -10.281 -5.889 1.00 79.58 25 A 1 ATOM 206 C CB . HIS A 1 25 ? 0.028 -10.369 -8.877 1.00 77.06 25 A 1 ATOM 207 C CG . HIS A 1 25 ? -1.206 -9.861 -9.569 1.00 68.22 25 A 1 ATOM 208 N ND1 . HIS A 1 25 ? -2.353 -9.413 -8.948 1.00 61.32 25 A 1 ATOM 209 C CD2 . HIS A 1 25 ? -1.404 -9.741 -10.917 1.00 58.11 25 A 1 ATOM 210 C CE1 . HIS A 1 25 ? -3.219 -9.038 -9.897 1.00 55.21 25 A 1 ATOM 211 N NE2 . HIS A 1 25 ? -2.687 -9.216 -11.114 1.00 57.13 25 A 1 ATOM 212 N N . ARG A 1 26 ? 2.923 -10.115 -7.485 1.00 79.72 26 A 1 ATOM 213 C CA . ARG A 1 26 ? 4.010 -10.610 -6.632 1.00 79.30 26 A 1 ATOM 214 C C . ARG A 1 26 ? 4.264 -9.671 -5.455 1.00 80.29 26 A 1 ATOM 215 O O . ARG A 1 26 ? 4.312 -10.135 -4.316 1.00 78.66 26 A 1 ATOM 216 C CB . ARG A 1 26 ? 5.270 -10.848 -7.480 1.00 78.02 26 A 1 ATOM 217 C CG . ARG A 1 26 ? 6.390 -11.489 -6.652 1.00 69.03 26 A 1 ATOM 218 C CD . ARG A 1 26 ? 7.607 -11.784 -7.528 1.00 68.11 26 A 1 ATOM 219 N NE . ARG A 1 26 ? 8.706 -12.350 -6.720 1.00 61.19 26 A 1 ATOM 220 C CZ . ARG A 1 26 ? 9.931 -12.619 -7.140 1.00 56.52 26 A 1 ATOM 221 N NH1 . ARG A 1 26 ? 10.305 -12.404 -8.373 1.00 53.67 26 A 1 ATOM 222 N NH2 . ARG A 1 26 ? 10.811 -13.111 -6.313 1.00 47.99 26 A 1 ATOM 223 N N . TRP A 1 27 ? 4.369 -8.365 -5.701 1.00 82.56 27 A 1 ATOM 224 C CA . TRP A 1 27 ? 4.540 -7.366 -4.639 1.00 82.47 27 A 1 ATOM 225 C C . TRP A 1 27 ? 3.360 -7.352 -3.660 1.00 84.98 27 A 1 ATOM 226 O O . TRP A 1 27 ? 3.581 -7.349 -2.448 1.00 84.60 27 A 1 ATOM 227 C CB . TRP A 1 27 ? 4.734 -5.979 -5.263 1.00 78.82 27 A 1 ATOM 228 C CG . TRP A 1 27 ? 6.135 -5.696 -5.699 1.00 70.77 27 A 1 ATOM 229 C CD1 . TRP A 1 27 ? 6.604 -5.736 -6.967 1.00 64.75 27 A 1 ATOM 230 C CD2 . TRP A 1 27 ? 7.270 -5.334 -4.868 1.00 66.61 27 A 1 ATOM 231 N NE1 . TRP A 1 27 ? 7.948 -5.429 -6.982 1.00 59.72 27 A 1 ATOM 232 C CE2 . TRP A 1 27 ? 8.416 -5.170 -5.711 1.00 62.99 27 A 1 ATOM 233 C CE3 . TRP A 1 27 ? 7.455 -5.121 -3.482 1.00 57.88 27 A 1 ATOM 234 C CZ2 . TRP A 1 27 ? 9.675 -4.810 -5.206 1.00 60.34 27 A 1 ATOM 235 C CZ3 . TRP A 1 27 ? 8.710 -4.764 -2.968 1.00 58.77 27 A 1 ATOM 236 C CH2 . TRP A 1 27 ? 9.822 -4.604 -3.826 1.00 57.31 27 A 1 ATOM 237 N N . GLU A 1 28 ? 2.130 -7.394 -4.150 1.00 79.68 28 A 1 ATOM 238 C CA . GLU A 1 28 ? 0.933 -7.454 -3.295 1.00 80.87 28 A 1 ATOM 239 C C . GLU A 1 28 ? 0.929 -8.707 -2.407 1.00 83.25 28 A 1 ATOM 240 O O . GLU A 1 28 ? 0.627 -8.627 -1.215 1.00 83.79 28 A 1 ATOM 241 C CB . GLU A 1 28 ? -0.326 -7.419 -4.175 1.00 78.49 28 A 1 ATOM 242 C CG . GLU A 1 28 ? -0.577 -6.017 -4.767 1.00 69.21 28 A 1 ATOM 243 C CD . GLU A 1 28 ? -1.698 -5.972 -5.816 1.00 65.85 28 A 1 ATOM 244 O OE1 . GLU A 1 28 ? -2.007 -4.843 -6.277 1.00 60.74 28 A 1 ATOM 245 O OE2 . GLU A 1 28 ? -2.198 -7.043 -6.224 1.00 61.27 28 A 1 ATOM 246 N N . THR A 1 29 ? 1.331 -9.841 -2.953 1.00 82.32 29 A 1 ATOM 247 C CA . THR A 1 29 ? 1.433 -11.103 -2.205 1.00 81.75 29 A 1 ATOM 248 C C . THR A 1 29 ? 2.494 -11.021 -1.106 1.00 83.49 29 A 1 ATOM 249 O O . THR A 1 29 ? 2.220 -11.401 0.036 1.00 83.48 29 A 1 ATOM 250 C CB . THR A 1 29 ? 1.737 -12.279 -3.145 1.00 80.56 29 A 1 ATOM 251 O OG1 . THR A 1 29 ? 0.749 -12.357 -4.147 1.00 73.37 29 A 1 ATOM 252 C CG2 . THR A 1 29 ? 1.719 -13.619 -2.413 1.00 71.59 29 A 1 ATOM 253 N N . GLU A 1 30 ? 3.670 -10.485 -1.412 1.00 80.04 30 A 1 ATOM 254 C CA . GLU A 1 30 ? 4.752 -10.319 -0.427 1.00 80.20 30 A 1 ATOM 255 C C . GLU A 1 30 ? 4.371 -9.336 0.688 1.00 82.99 30 A 1 ATOM 256 O O . GLU A 1 30 ? 4.583 -9.627 1.871 1.00 82.74 30 A 1 ATOM 257 C CB . GLU A 1 30 ? 6.039 -9.859 -1.130 1.00 78.75 30 A 1 ATOM 258 C CG . GLU A 1 30 ? 6.706 -10.959 -1.985 1.00 69.29 30 A 1 ATOM 259 C CD . GLU A 1 30 ? 7.105 -12.206 -1.184 1.00 66.13 30 A 1 ATOM 260 O OE1 . GLU A 1 30 ? 7.132 -13.300 -1.792 1.00 60.82 30 A 1 ATOM 261 O OE2 . GLU A 1 30 ? 7.366 -12.091 0.035 1.00 60.65 30 A 1 ATOM 262 N N . VAL A 1 31 ? 3.731 -8.214 0.351 1.00 82.73 31 A 1 ATOM 263 C CA . VAL A 1 31 ? 3.238 -7.239 1.341 1.00 82.16 31 A 1 ATOM 264 C C . VAL A 1 31 ? 2.181 -7.869 2.251 1.00 84.45 31 A 1 ATOM 265 O O . VAL A 1 31 ? 2.247 -7.721 3.474 1.00 84.12 31 A 1 ATOM 266 C CB . VAL A 1 31 ? 2.689 -5.980 0.638 1.00 79.42 31 A 1 ATOM 267 C CG1 . VAL A 1 31 ? 1.943 -5.038 1.600 1.00 72.34 31 A 1 ATOM 268 C CG2 . VAL A 1 31 ? 3.834 -5.165 0.019 1.00 72.10 31 A 1 ATOM 269 N N . ASN A 1 32 ? 1.230 -8.611 1.701 1.00 83.11 32 A 1 ATOM 270 C CA . ASN A 1 32 ? 0.208 -9.297 2.495 1.00 82.92 32 A 1 ATOM 271 C C . ASN A 1 32 ? 0.809 -10.385 3.393 1.00 84.78 32 A 1 ATOM 272 O O . ASN A 1 32 ? 0.394 -10.541 4.545 1.00 86.27 32 A 1 ATOM 273 C CB . ASN A 1 32 ? -0.860 -9.861 1.546 1.00 81.81 32 A 1 ATOM 274 C CG . ASN A 1 32 ? -1.772 -8.783 0.991 1.00 75.02 32 A 1 ATOM 275 O OD1 . ASN A 1 32 ? -1.944 -7.713 1.564 1.00 69.20 32 A 1 ATOM 276 N ND2 . ASN A 1 32 ? -2.416 -9.033 -0.123 1.00 67.64 32 A 1 ATOM 277 N N . ARG A 1 33 ? 1.812 -11.107 2.915 1.00 89.94 33 A 1 ATOM 278 C CA . ARG A 1 33 ? 2.552 -12.092 3.712 1.00 89.69 33 A 1 ATOM 279 C C . ARG A 1 33 ? 3.292 -11.433 4.872 1.00 90.51 33 A 1 ATOM 280 O O . ARG A 1 33 ? 3.216 -11.936 5.995 1.00 89.59 33 A 1 ATOM 281 C CB . ARG A 1 33 ? 3.507 -12.858 2.787 1.00 89.52 33 A 1 ATOM 282 C CG . ARG A 1 33 ? 4.145 -14.060 3.493 1.00 77.61 33 A 1 ATOM 283 C CD . ARG A 1 33 ? 5.097 -14.775 2.530 1.00 75.40 33 A 1 ATOM 284 N NE . ARG A 1 33 ? 5.623 -16.021 3.110 1.00 68.20 33 A 1 ATOM 285 C CZ . ARG A 1 33 ? 6.510 -16.817 2.540 1.00 62.54 33 A 1 ATOM 286 N NH1 . ARG A 1 33 ? 7.063 -16.524 1.395 1.00 59.14 33 A 1 ATOM 287 N NH2 . ARG A 1 33 ? 6.858 -17.938 3.106 1.00 52.33 33 A 1 ATOM 288 N N . ALA A 1 34 ? 3.960 -10.307 4.637 1.00 88.19 34 A 1 ATOM 289 C CA . ALA A 1 34 ? 4.644 -9.541 5.680 1.00 86.69 34 A 1 ATOM 290 C C . ALA A 1 34 ? 3.659 -9.019 6.740 1.00 89.20 34 A 1 ATOM 291 O O . ALA A 1 34 ? 3.887 -9.217 7.933 1.00 88.52 34 A 1 ATOM 292 C CB . ALA A 1 34 ? 5.437 -8.407 5.018 1.00 86.43 34 A 1 ATOM 293 N N . ARG A 1 35 ? 2.519 -8.460 6.319 1.00 87.59 35 A 1 ATOM 294 C CA . ARG A 1 35 ? 1.458 -8.000 7.233 1.00 87.16 35 A 1 ATOM 295 C C . ARG A 1 35 ? 0.931 -9.126 8.124 1.00 88.94 35 A 1 ATOM 296 O O . ARG A 1 35 ? 0.807 -8.932 9.332 1.00 88.07 35 A 1 ATOM 297 C CB . ARG A 1 35 ? 0.299 -7.389 6.433 1.00 87.19 35 A 1 ATOM 298 C CG . ARG A 1 35 ? 0.640 -5.991 5.897 1.00 78.39 35 A 1 ATOM 299 C CD . ARG A 1 35 ? -0.519 -5.483 5.037 1.00 74.94 35 A 1 ATOM 300 N NE . ARG A 1 35 ? -0.287 -4.106 4.568 1.00 68.57 35 A 1 ATOM 301 C CZ . ARG A 1 35 ? -1.076 -3.416 3.762 1.00 61.77 35 A 1 ATOM 302 N NH1 . ARG A 1 35 ? -2.168 -3.931 3.262 1.00 59.17 35 A 1 ATOM 303 N NH2 . ARG A 1 35 ? -0.782 -2.187 3.446 1.00 52.46 35 A 1 ATOM 304 N N . ARG A 1 36 ? 0.665 -10.305 7.570 1.00 88.51 36 A 1 ATOM 305 C CA . ARG A 1 36 ? 0.217 -11.471 8.354 1.00 87.84 36 A 1 ATOM 306 C C . ARG A 1 36 ? 1.252 -11.901 9.394 1.00 88.74 36 A 1 ATOM 307 O O . ARG A 1 36 ? 0.878 -12.193 10.526 1.00 87.54 36 A 1 ATOM 308 C CB . ARG A 1 36 ? -0.110 -12.646 7.424 1.00 87.92 36 A 1 ATOM 309 C CG . ARG A 1 36 ? -1.416 -12.429 6.649 1.00 81.37 36 A 1 ATOM 310 C CD . ARG A 1 36 ? -1.634 -13.601 5.687 1.00 77.97 36 A 1 ATOM 311 N NE . ARG A 1 36 ? -2.807 -13.382 4.821 1.00 70.12 36 A 1 ATOM 312 C CZ . ARG A 1 36 ? -3.288 -14.232 3.927 1.00 65.35 36 A 1 ATOM 313 N NH1 . ARG A 1 36 ? -2.759 -15.410 3.739 1.00 61.71 36 A 1 ATOM 314 N NH2 . ARG A 1 36 ? -4.318 -13.910 3.196 1.00 55.04 36 A 1 ATOM 315 N N . LYS A 1 37 ? 2.538 -11.904 9.036 1.00 89.34 37 A 1 ATOM 316 C CA . LYS A 1 37 ? 3.621 -12.225 9.980 1.00 87.37 37 A 1 ATOM 317 C C . LYS A 1 37 ? 3.705 -11.217 11.127 1.00 88.47 37 A 1 ATOM 318 O O . LYS A 1 37 ? 3.859 -11.633 12.274 1.00 86.70 37 A 1 ATOM 319 C CB . LYS A 1 37 ? 4.966 -12.294 9.250 1.00 87.57 37 A 1 ATOM 320 C CG . LYS A 1 37 ? 5.120 -13.560 8.402 1.00 85.05 37 A 1 ATOM 321 C CD . LYS A 1 37 ? 6.500 -13.550 7.743 1.00 80.47 37 A 1 ATOM 322 C CE . LYS A 1 37 ? 6.758 -14.842 6.968 1.00 75.70 37 A 1 ATOM 323 N NZ . LYS A 1 37 ? 8.178 -14.913 6.534 1.00 68.53 37 A 1 ATOM 324 N N . LEU A 1 38 ? 3.576 -9.929 10.840 1.00 88.94 38 A 1 ATOM 325 C CA . LEU A 1 38 ? 3.575 -8.878 11.861 1.00 87.11 38 A 1 ATOM 326 C C . LEU A 1 38 ? 2.377 -9.013 12.806 1.00 88.55 38 A 1 ATOM 327 O O . LEU A 1 38 ? 2.576 -9.073 14.018 1.00 88.05 38 A 1 ATOM 328 C CB . LEU A 1 38 ? 3.594 -7.492 11.187 1.00 86.39 38 A 1 ATOM 329 C CG . LEU A 1 38 ? 4.938 -7.127 10.532 1.00 73.92 38 A 1 ATOM 330 C CD1 . LEU A 1 38 ? 4.779 -5.840 9.723 1.00 68.42 38 A 1 ATOM 331 C CD2 . LEU A 1 38 ? 6.050 -6.920 11.558 1.00 70.19 38 A 1 ATOM 332 N N . ALA A 1 39 ? 1.168 -9.174 12.272 1.00 90.87 39 A 1 ATOM 333 C CA . ALA A 1 39 ? -0.034 -9.367 13.085 1.00 90.05 39 A 1 ATOM 334 C C . ALA A 1 39 ? 0.063 -10.610 13.990 1.00 90.72 39 A 1 ATOM 335 O O . ALA A 1 39 ? -0.319 -10.572 15.160 1.00 88.67 39 A 1 ATOM 336 C CB . ALA A 1 39 ? -1.237 -9.461 12.136 1.00 89.42 39 A 1 ATOM 337 N N . TYR A 1 40 ? 0.620 -11.705 13.472 1.00 93.03 40 A 1 ATOM 338 C CA . TYR A 1 40 ? 0.866 -12.917 14.255 1.00 92.42 40 A 1 ATOM 339 C C . TYR A 1 40 ? 1.866 -12.676 15.394 1.00 92.54 40 A 1 ATOM 340 O O . TYR A 1 40 ? 1.611 -13.050 16.540 1.00 91.24 40 A 1 ATOM 341 C CB . TYR A 1 40 ? 1.344 -14.023 13.308 1.00 91.41 40 A 1 ATOM 342 C CG . TYR A 1 40 ? 1.530 -15.366 13.983 1.00 89.04 40 A 1 ATOM 343 C CD1 . TYR A 1 40 ? 2.791 -15.740 14.486 1.00 83.45 40 A 1 ATOM 344 C CD2 . TYR A 1 40 ? 0.432 -16.240 14.097 1.00 83.76 40 A 1 ATOM 345 C CE1 . TYR A 1 40 ? 2.956 -16.998 15.101 1.00 81.54 40 A 1 ATOM 346 C CE2 . TYR A 1 40 ? 0.595 -17.497 14.710 1.00 82.49 40 A 1 ATOM 347 C CZ . TYR A 1 40 ? 1.858 -17.877 15.213 1.00 81.35 40 A 1 ATOM 348 O OH . TYR A 1 40 ? 2.015 -19.090 15.811 1.00 80.06 40 A 1 ATOM 349 N N . ALA A 1 41 ? 2.977 -11.998 15.109 1.00 90.66 41 A 1 ATOM 350 C CA . ALA A 1 41 ? 3.982 -11.672 16.123 1.00 89.26 41 A 1 ATOM 351 C C . ALA A 1 41 ? 3.427 -10.751 17.226 1.00 89.95 41 A 1 ATOM 352 O O . ALA A 1 41 ? 3.681 -10.980 18.410 1.00 89.14 41 A 1 ATOM 353 C CB . ALA A 1 41 ? 5.191 -11.045 15.421 1.00 88.84 41 A 1 ATOM 354 N N . GLU A 1 42 ? 2.628 -9.754 16.861 1.00 89.33 42 A 1 ATOM 355 C CA . GLU A 1 42 ? 1.962 -8.859 17.815 1.00 88.46 42 A 1 ATOM 356 C C . GLU A 1 42 ? 0.960 -9.606 18.699 1.00 88.53 42 A 1 ATOM 357 O O . GLU A 1 42 ? 0.971 -9.429 19.920 1.00 87.97 42 A 1 ATOM 358 C CB . GLU A 1 42 ? 1.248 -7.726 17.071 1.00 88.80 42 A 1 ATOM 359 C CG . GLU A 1 42 ? 2.247 -6.687 16.538 1.00 77.36 42 A 1 ATOM 360 C CD . GLU A 1 42 ? 1.568 -5.511 15.831 1.00 71.58 42 A 1 ATOM 361 O OE1 . GLU A 1 42 ? 2.306 -4.540 15.544 1.00 64.81 42 A 1 ATOM 362 O OE2 . GLU A 1 42 ? 0.345 -5.580 15.582 1.00 66.62 42 A 1 ATOM 363 N N . TYR A 1 43 ? 0.147 -10.490 18.118 1.00 90.14 43 A 1 ATOM 364 C CA . TYR A 1 43 ? -0.784 -11.334 18.864 1.00 88.21 43 A 1 ATOM 365 C C . TYR A 1 43 ? -0.064 -12.188 19.918 1.00 88.78 43 A 1 ATOM 366 O O . TYR A 1 43 ? -0.445 -12.184 21.093 1.00 87.68 43 A 1 ATOM 367 C CB . TYR A 1 43 ? -1.570 -12.213 17.881 1.00 86.41 43 A 1 ATOM 368 C CG . TYR A 1 43 ? -2.449 -13.226 18.585 1.00 81.33 43 A 1 ATOM 369 C CD1 . TYR A 1 43 ? -2.014 -14.562 18.731 1.00 77.94 43 A 1 ATOM 370 C CD2 . TYR A 1 43 ? -3.679 -12.823 19.136 1.00 77.48 43 A 1 ATOM 371 C CE1 . TYR A 1 43 ? -2.815 -15.490 19.422 1.00 73.97 43 A 1 ATOM 372 C CE2 . TYR A 1 43 ? -4.480 -13.749 19.830 1.00 75.46 43 A 1 ATOM 373 C CZ . TYR A 1 43 ? -4.048 -15.083 19.970 1.00 73.57 43 A 1 ATOM 374 O OH . TYR A 1 43 ? -4.816 -15.979 20.643 1.00 72.69 43 A 1 ATOM 375 N N . HIS A 1 44 ? 1.013 -12.868 19.541 1.00 91.77 44 A 1 ATOM 376 C CA . HIS A 1 44 ? 1.791 -13.677 20.489 1.00 90.27 44 A 1 ATOM 377 C C . HIS A 1 44 ? 2.495 -12.836 21.555 1.00 89.58 44 A 1 ATOM 378 O O . HIS A 1 44 ? 2.539 -13.236 22.719 1.00 88.74 44 A 1 ATOM 379 C CB . HIS A 1 44 ? 2.777 -14.569 19.729 1.00 89.63 44 A 1 ATOM 380 C CG . HIS A 1 44 ? 2.084 -15.795 19.210 1.00 85.38 44 A 1 ATOM 381 N ND1 . HIS A 1 44 ? 1.745 -16.906 19.965 1.00 73.73 44 A 1 ATOM 382 C CD2 . HIS A 1 44 ? 1.568 -15.972 17.966 1.00 72.63 44 A 1 ATOM 383 C CE1 . HIS A 1 44 ? 1.032 -17.723 19.181 1.00 75.01 44 A 1 ATOM 384 N NE2 . HIS A 1 44 ? 0.893 -17.192 17.961 1.00 76.20 44 A 1 ATOM 385 N N . LYS A 1 45 ? 2.977 -11.648 21.205 1.00 90.15 45 A 1 ATOM 386 C CA . LYS A 1 45 ? 3.542 -10.697 22.174 1.00 88.33 45 A 1 ATOM 387 C C . LYS A 1 45 ? 2.494 -10.258 23.201 1.00 87.26 45 A 1 ATOM 388 O O . LYS A 1 45 ? 2.799 -10.218 24.392 1.00 85.65 45 A 1 ATOM 389 C CB . LYS A 1 45 ? 4.140 -9.510 21.411 1.00 87.70 45 A 1 ATOM 390 C CG . LYS A 1 45 ? 4.922 -8.544 22.314 1.00 80.00 45 A 1 ATOM 391 C CD . LYS A 1 45 ? 5.524 -7.418 21.470 1.00 78.16 45 A 1 ATOM 392 C CE . LYS A 1 45 ? 6.345 -6.446 22.330 1.00 71.28 45 A 1 ATOM 393 N NZ . LYS A 1 45 ? 6.941 -5.371 21.499 1.00 66.40 45 A 1 ATOM 394 N N . MET A 1 46 ? 1.262 -9.959 22.773 1.00 90.68 46 A 1 ATOM 395 C CA . MET A 1 46 ? 0.158 -9.622 23.680 1.00 87.82 46 A 1 ATOM 396 C C . MET A 1 46 ? -0.249 -10.804 24.564 1.00 87.81 46 A 1 ATOM 397 O O . MET A 1 46 ? -0.396 -10.634 25.776 1.00 86.06 46 A 1 ATOM 398 C CB . MET A 1 46 ? -1.063 -9.130 22.890 1.00 85.62 46 A 1 ATOM 399 C CG . MET A 1 46 ? -0.897 -7.697 22.382 1.00 73.86 46 A 1 ATOM 400 S SD . MET A 1 46 ? -2.460 -7.020 21.788 1.00 66.28 46 A 1 ATOM 401 C CE . MET A 1 46 ? -1.994 -5.288 21.557 1.00 57.84 46 A 1 ATOM 402 N N . LYS A 1 47 ? -0.377 -12.007 23.997 1.00 89.58 47 A 1 ATOM 403 C CA . LYS A 1 47 ? -0.699 -13.231 24.742 1.00 87.90 47 A 1 ATOM 404 C C . LYS A 1 47 ? 0.337 -13.509 25.837 1.00 87.70 47 A 1 ATOM 405 O O . LYS A 1 47 ? -0.028 -13.713 26.990 1.00 86.36 47 A 1 ATOM 406 C CB . LYS A 1 47 ? -0.840 -14.401 23.756 1.00 85.84 47 A 1 ATOM 407 C CG . LYS A 1 47 ? -1.332 -15.677 24.447 1.00 77.91 47 A 1 ATOM 408 C CD . LYS A 1 47 ? -1.487 -16.836 23.456 1.00 75.83 47 A 1 ATOM 409 C CE . LYS A 1 47 ? -1.942 -18.092 24.211 1.00 68.84 47 A 1 ATOM 410 N NZ . LYS A 1 47 ? -2.074 -19.271 23.321 1.00 63.98 47 A 1 ATOM 411 N N . ASN A 1 48 ? 1.619 -13.409 25.512 1.00 89.42 48 A 1 ATOM 412 C CA . ASN A 1 48 ? 2.711 -13.627 26.468 1.00 87.73 48 A 1 ATOM 413 C C . ASN A 1 48 ? 2.828 -12.521 27.532 1.00 86.48 48 A 1 ATOM 414 O O . ASN A 1 48 ? 3.367 -12.767 28.606 1.00 84.77 48 A 1 ATOM 415 C CB . ASN A 1 48 ? 4.032 -13.750 25.688 1.00 85.36 48 A 1 ATOM 416 C CG . ASN A 1 48 ? 4.121 -15.010 24.840 1.00 78.00 48 A 1 ATOM 417 O OD1 . ASN A 1 48 ? 3.319 -15.922 24.928 1.00 72.81 48 A 1 ATOM 418 N ND2 . ASN A 1 48 ? 5.117 -15.106 23.991 1.00 71.22 48 A 1 ATOM 419 N N . ARG A 1 49 ? 2.363 -11.307 27.251 1.00 88.58 49 A 1 ATOM 420 C CA . ARG A 1 49 ? 2.255 -10.236 28.255 1.00 86.32 49 A 1 ATOM 421 C C . ARG A 1 49 ? 1.130 -10.516 29.247 1.00 86.17 49 A 1 ATOM 422 O O . ARG A 1 49 ? 1.366 -10.400 30.443 1.00 83.11 49 A 1 ATOM 423 C CB . ARG A 1 49 ? 2.050 -8.871 27.580 1.00 84.82 49 A 1 ATOM 424 C CG . ARG A 1 49 ? 3.375 -8.263 27.108 1.00 76.83 49 A 1 ATOM 425 C CD . ARG A 1 49 ? 3.118 -6.943 26.363 1.00 73.38 49 A 1 ATOM 426 N NE . ARG A 1 49 ? 4.162 -5.948 26.641 1.00 67.45 49 A 1 ATOM 427 C CZ . ARG A 1 49 ? 4.184 -4.695 26.229 1.00 63.28 49 A 1 ATOM 428 N NH1 . ARG A 1 49 ? 3.301 -4.228 25.386 1.00 59.79 49 A 1 ATOM 429 N NH2 . ARG A 1 49 ? 5.093 -3.866 26.679 1.00 53.42 49 A 1 ATOM 430 N N . ARG A 1 50 ? -0.047 -10.930 28.769 1.00 86.35 50 A 1 ATOM 431 C CA . ARG A 1 50 ? -1.174 -11.287 29.645 1.00 84.99 50 A 1 ATOM 432 C C . ARG A 1 50 ? -0.854 -12.486 30.543 1.00 84.47 50 A 1 ATOM 433 O O . ARG A 1 50 ? -1.144 -12.423 31.727 1.00 81.16 50 A 1 ATOM 434 C CB . ARG A 1 50 ? -2.441 -11.544 28.819 1.00 82.41 50 A 1 ATOM 435 C CG . ARG A 1 50 ? -3.033 -10.244 28.257 1.00 74.03 50 A 1 ATOM 436 C CD . ARG A 1 50 ? -4.341 -10.541 27.513 1.00 70.42 50 A 1 ATOM 437 N NE . ARG A 1 50 ? -4.956 -9.309 26.976 1.00 64.70 50 A 1 ATOM 438 C CZ . ARG A 1 50 ? -6.067 -9.241 26.260 1.00 59.86 50 A 1 ATOM 439 N NH1 . ARG A 1 50 ? -6.744 -10.309 25.931 1.00 56.53 50 A 1 ATOM 440 N NH2 . ARG A 1 50 ? -6.525 -8.088 25.859 1.00 52.86 50 A 1 ATOM 441 N N . GLY A 1 51 ? -0.196 -13.510 30.020 1.00 85.93 51 A 1 ATOM 442 C CA . GLY A 1 51 ? 0.209 -14.675 30.819 1.00 84.48 51 A 1 ATOM 443 C C . GLY A 1 51 ? 1.229 -14.383 31.924 1.00 83.15 51 A 1 ATOM 444 O O . GLY A 1 51 ? 1.315 -15.150 32.873 1.00 78.74 51 A 1 ATOM 445 N N . ARG A 1 52 ? 1.983 -13.288 31.826 1.00 80.13 52 A 1 ATOM 446 C CA . ARG A 1 52 ? 2.939 -12.863 32.869 1.00 76.96 52 A 1 ATOM 447 C C . ARG A 1 52 ? 2.316 -12.024 33.992 1.00 73.18 52 A 1 ATOM 448 O O . ARG A 1 52 ? 2.969 -11.849 35.006 1.00 68.43 52 A 1 ATOM 449 C CB . ARG A 1 52 ? 4.129 -12.134 32.230 1.00 74.31 52 A 1 ATOM 450 C CG . ARG A 1 52 ? 5.211 -13.126 31.810 1.00 67.65 52 A 1 ATOM 451 C CD . ARG A 1 52 ? 6.481 -12.412 31.331 1.00 65.83 52 A 1 ATOM 452 N NE . ARG A 1 52 ? 6.467 -12.158 29.879 1.00 59.45 52 A 1 ATOM 453 C CZ . ARG A 1 52 ? 7.483 -11.669 29.185 1.00 55.30 52 A 1 ATOM 454 N NH1 . ARG A 1 52 ? 8.573 -11.233 29.759 1.00 51.98 52 A 1 ATOM 455 N NH2 . ARG A 1 52 ? 7.429 -11.616 27.887 1.00 49.41 52 A 1 ATOM 456 N N . ASN A 1 53 ? 1.100 -11.519 33.819 1.00 74.76 53 A 1 ATOM 457 C CA . ASN A 1 53 ? 0.426 -10.679 34.814 1.00 72.19 53 A 1 ATOM 458 C C . ASN A 1 53 ? -0.461 -11.483 35.790 1.00 68.30 53 A 1 ATOM 459 O O . ASN A 1 53 ? -1.180 -10.882 36.574 1.00 64.69 53 A 1 ATOM 460 C CB . ASN A 1 53 ? -0.380 -9.583 34.089 1.00 69.27 53 A 1 ATOM 461 C CG . ASN A 1 53 ? 0.459 -8.515 33.405 1.00 62.78 53 A 1 ATOM 462 O OD1 . ASN A 1 53 ? 1.673 -8.440 33.477 1.00 59.34 53 A 1 ATOM 463 N ND2 . ASN A 1 53 ? -0.186 -7.617 32.699 1.00 57.53 53 A 1 ATOM 464 N N . TYR A 1 54 ? -0.440 -12.817 35.722 1.00 67.93 54 A 1 ATOM 465 C CA . TYR A 1 54 ? -1.206 -13.716 36.598 1.00 64.91 54 A 1 ATOM 466 C C . TYR A 1 54 ? -0.295 -14.647 37.423 1.00 61.78 54 A 1 ATOM 467 O O . TYR A 1 54 ? -0.727 -15.729 37.804 1.00 57.17 54 A 1 ATOM 468 C CB . TYR A 1 54 ? -2.233 -14.506 35.771 1.00 61.44 54 A 1 ATOM 469 C CG . TYR A 1 54 ? -3.316 -13.666 35.114 1.00 56.55 54 A 1 ATOM 470 C CD1 . TYR A 1 54 ? -4.375 -13.156 35.889 1.00 54.66 54 A 1 ATOM 471 C CD2 . TYR A 1 54 ? -3.285 -13.422 33.729 1.00 53.18 54 A 1 ATOM 472 C CE1 . TYR A 1 54 ? -5.397 -12.400 35.285 1.00 47.25 54 A 1 ATOM 473 C CE2 . TYR A 1 54 ? -4.307 -12.665 33.120 1.00 50.23 54 A 1 ATOM 474 C CZ . TYR A 1 54 ? -5.365 -12.155 33.899 1.00 47.48 54 A 1 ATOM 475 O OH . TYR A 1 54 ? -6.351 -11.424 33.312 1.00 47.60 54 A 1 ATOM 476 N N . VAL A 1 55 ? 0.948 -14.236 37.670 1.00 60.69 55 A 1 ATOM 477 C CA . VAL A 1 55 ? 1.894 -14.922 38.570 1.00 60.99 55 A 1 ATOM 478 C C . VAL A 1 55 ? 2.313 -13.933 39.645 1.00 55.45 55 A 1 ATOM 479 O O . VAL A 1 55 ? 2.631 -12.785 39.274 1.00 50.79 55 A 1 ATOM 480 C CB . VAL A 1 55 ? 3.106 -15.494 37.822 1.00 56.69 55 A 1 ATOM 481 C CG1 . VAL A 1 55 ? 3.968 -16.345 38.769 1.00 49.35 55 A 1 ATOM 482 C CG2 . VAL A 1 55 ? 2.692 -16.387 36.644 1.00 52.22 55 A 1 ATOM 483 O OXT . VAL A 1 55 ? 2.299 -14.372 40.824 1.00 54.12 55 A 1 #