data_ma-coffe-slac-c98861_g1_i1 _entry.id ma-coffe-slac-c98861_g1_i1 _entry.ma_collection_id ma-coffe-slac _struct.entry_id 'ma-coffe-slac-c98861_g1_i1' _struct.pdbx_model_details ;Model generated using ColabFold v1.2.0 with AlphaFold producing 5 models with 3 recycles each, without model relaxation, without templates, ranked by pLDDT, starting from an MSA from MMseqs2 (UniRef+Environmental). isoform ID: c98861_g1_i1 peptide length: 120 input MSA size [MMseqs2]: 3749 gene ID: c98861_g1 protein ID: 36509 mRNA has start codon [TransDecoder]: False mRNA has stop codon [TransDecoder]: True Preferred name [EggNOG]: - Description [EggNOG]: - CoFFE preferred name [EggNOG]: SMNDC1 CoFFE description [EggNOG]: Survival motor neuron domain containing 1 CoFFE UniProt function: FUNCTION: Involved in spliceosome assembly (By similarity). {ECO:0000250|UniProtKB:O75940}. average pLDDT [ColabFold]: 73.69 best structural hit [FoldSeek]: AF-Q7ZV80-F1 structural state %identity [FoldSeek]: 0.336 bit score [FoldSeek]: 318.0 UniProt ID of best structural hit (CoFFE): Q7ZV80 CoFFE Emapper bit score [EggNOG]: 450.0 CoFFE orthogroups [EggNOG]: KOG3026@1|root, KOG3026@2759|Eukaryota, 39V6S@33154|Opisthokonta, 3BG03@33208|Metazoa, 3CZAB@33213|Bilateria, 481K9@7711|Chordata, 4945D@7742|Vertebrata, 49UEJ@7898|Actinopterygii CoFFE maximum annotation level [EggNOG]: 33208|Metazoa CoFFE PFAM domains [EggNOG]: SMN best sequence hit bit score [Emapper]: - Orthogroups [EggNOG]: - Maximum annotation level [EggNOG]: - PFAM domains [EggNOG]: - ; _struct.pdbx_structure_determination_methodology computational _struct.title 'CoFFE model and functional annotation for c98861_g1_i1' _audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/557bda7/base/mmcif_ma-core.dic _audit_conform.dict_name mmcif_ma.dic _audit_conform.dict_version 1.4.1 loop_ _citation.id _citation.title _citation.journal_abbrev _citation.journal_volume _citation.page_first _citation.page_last _citation.year _citation.pdbx_database_id_PubMed _citation.pdbx_database_id_DOI 1 'ColabFold: making protein folding accessible to all.' 'Nature Methods' 19 679 682 2022 35637307 10.1038/s41592-022-01488-1 2 'MMseqs2 desktop and local web server app for fast, interactive sequence searches.' Bioinformatics 35 2856 2858 2019 30615063 10.1093/bioinformatics/bty1057 3 'Highly accurate protein structure prediction with AlphaFold.' Nature 596 583 589 2021 34265844 10.1038/s41586-021-03819-2 loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal 1 'Mirdita, M.' 1 1 'Schuetze, K.' 2 1 'Moriwaki, Y.' 3 1 'Heo, L.' 4 1 'Ovchinnikov, S.' 5 1 'Steinegger, M.' 6 2 'Mirdita, M.' 7 2 'Steinegger, M.' 8 2 'Soeding, J.' 9 3 'Jumper, J.' 10 3 'Evans, R.' 11 3 'Pritzel, A.' 12 3 'Green, T.' 13 3 'Figurnov, M.' 14 3 'Ronneberger, O.' 15 3 'Tunyasuvunakool, K.' 16 3 'Bates, R.' 17 3 'Zidek, A.' 18 3 'Potapenko, A.' 19 3 'Bridgland, A.' 20 3 'Meyer, C.' 21 3 'Kohl, S.A.A.' 22 3 'Ballard, A.J.' 23 3 'Cowie, A.' 24 3 'Romera-Paredes, B.' 25 3 'Nikolov, S.' 26 3 'Jain, R.' 27 3 'Adler, J.' 28 3 'Back, T.' 29 3 'Petersen, S.' 30 3 'Reiman, D.' 31 3 'Clancy, E.' 32 3 'Zielinski, M.' 33 3 'Steinegger, M.' 34 3 'Pacholska, M.' 35 3 'Berghammer, T.' 36 3 'Bodenstein, S.' 37 3 'Silver, D.' 38 3 'Vinyals, O.' 39 3 'Senior, A.W.' 40 3 'Kavukcuoglu, K.' 41 3 'Kohli, P.' 42 3 'Hassabis, D.' 43 loop_ _software.pdbx_ordinal _software.name _software.classification _software.description _software.version _software.type _software.location _software.citation_id 1 ColabFold 'model building' 'Structure prediction' 1.2.0 package https://github.com/sokrypton/ColabFold 1 2 MMseqs2 'data collection' 'Many-against-Many sequence searching' . package https://github.com/soedinglab/mmseqs2 2 3 AlphaFold 'model building' 'Structure prediction' . package https://github.com/deepmind/alphafold 3 loop_ _ma_software_parameter.parameter_id _ma_software_parameter.group_id _ma_software_parameter.data_type _ma_software_parameter.name _ma_software_parameter.value _ma_software_parameter.description 1 1 boolean use_templates NO . 2 1 boolean use_amber NO . 3 1 string msa_mode 'MMseqs2 (UniRef+Environmental)' . 4 1 string model_type AlphaFold2-ptm . 5 1 integer num_models 5 . 6 1 integer num_recycles 3 . 7 1 integer-csv model_order 3,4,5,1,2 . 8 1 boolean keep_existing_results YES . 9 1 string rank_by plddt . 10 1 string pair_mode unpaired+paired . 11 1 string host_url https://api.colabfold.com . 12 1 float 'stop_at_score' 85.000 . 13 1 float recompile_padding 1.100 . 14 1 boolean recompile_all_models NO . 15 1 string commit 0a7b11137dda693263f2eebd8c83f7b91af301f0 . 16 1 string version 1.2.0 . loop_ _ma_software_group.ordinal_id _ma_software_group.group_id _ma_software_group.software_id _ma_software_group.parameter_group_id 1 1 1 1 2 1 2 . 3 1 3 . loop_ _audit_author.name _audit_author.pdbx_ordinal 'Papadopoulos, Nikolaos' 1 'Ruperti, Fabian' 2 'Musser, Jacob' 3 'Mirdita, Milot' 4 'Steinegger, Martin' 5 'Arendt, Detlev' 6 loop_ _chem_comp.id _chem_comp.type _chem_comp.name _chem_comp.formula _chem_comp.formula_weight _chem_comp.ma_provenance ALA 'L-peptide linking' ALANINE 'C3 H7 N O2' 89.094 'CCD Core' ARG 'L-peptide linking' ARGININE 'C6 H15 N4 O2 1' 175.212 'CCD Core' ASN 'L-peptide linking' ASPARAGINE 'C4 H8 N2 O3' 132.119 'CCD Core' ASP 'L-peptide linking' 'ASPARTIC ACID' 'C4 H7 N O4' 133.103 'CCD Core' CYS 'L-peptide linking' CYSTEINE 'C3 H7 N O2 S' 121.154 'CCD Core' GLN 'L-peptide linking' GLUTAMINE 'C5 H10 N2 O3' 146.146 'CCD Core' GLU 'L-peptide linking' 'GLUTAMIC ACID' 'C5 H9 N O4' 147.130 'CCD Core' GLY 'peptide linking' GLYCINE 'C2 H5 N O2' 75.067 'CCD Core' HIS 'L-peptide linking' HISTIDINE 'C6 H10 N3 O2 1' 156.165 'CCD Core' ILE 'L-peptide linking' ISOLEUCINE 'C6 H13 N O2' 131.175 'CCD Core' LEU 'L-peptide linking' LEUCINE 'C6 H13 N O2' 131.175 'CCD Core' LYS 'L-peptide linking' LYSINE 'C6 H15 N2 O2 1' 147.198 'CCD Core' MET 'L-peptide linking' METHIONINE 'C5 H11 N O2 S' 149.208 'CCD Core' PHE 'L-peptide linking' PHENYLALANINE 'C9 H11 N O2' 165.192 'CCD Core' PRO 'L-peptide linking' PROLINE 'C5 H9 N O2' 115.132 'CCD Core' SER 'L-peptide linking' SERINE 'C3 H7 N O3' 105.093 'CCD Core' THR 'L-peptide linking' THREONINE 'C4 H9 N O3' 119.120 'CCD Core' TRP 'L-peptide linking' TRYPTOPHAN 'C11 H12 N2 O2' 204.229 'CCD Core' TYR 'L-peptide linking' TYROSINE 'C9 H11 N O3' 181.191 'CCD Core' VAL 'L-peptide linking' VALINE 'C5 H11 N O2' 117.148 'CCD Core' loop_ _entity.id _entity.type _entity.src_method _entity.pdbx_description _entity.formula_weight _entity.pdbx_number_of_molecules _entity.details 1 polymer nat 'Spongilla lacustris c98861_g1_i1 protein' 15965.046 1 . loop_ _entity_src_nat.entity_id _entity_src_nat.pdbx_src_id _entity_src_nat.pdbx_ncbi_taxonomy_id _entity_src_nat.pdbx_organism_scientific _entity_src_nat.common_name _entity_src_nat.strain 1 1 6055 'Spongilla lacustris (Freshwater sponge)' . . loop_ _entity_poly.entity_id _entity_poly.type _entity_poly.nstd_linkage _entity_poly.nstd_monomer _entity_poly.pdbx_strand_id _entity_poly.pdbx_seq_one_letter_code _entity_poly.pdbx_seq_one_letter_code_can 1 polypeptide(L) no no A ;PKKRGGNFNWKSGDPCQAIWSEKGKYYDAVVDMIGDDGDTCTVTFDGYSTTEVCKLADLRQRGWDDMDPL EAARKRRHGLQGGKKSKLKKMEMRELKKKKALKKQARLQSPAFPLRKLRR ; ;PKKRGGNFNWKSGDPCQAIWSEKGKYYDAVVDMIGDDGDTCTVTFDGYSTTEVCKLADLRQRGWDDMDPL EAARKRRHGLQGGKKSKLKKMEMRELKKKKALKKQARLQSPAFPLRKLRR ; loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id _entity_poly_seq.hetero 1 1 PRO . 1 2 LYS . 1 3 LYS . 1 4 ARG . 1 5 GLY . 1 6 GLY . 1 7 ASN . 1 8 PHE . 1 9 ASN . 1 10 TRP . 1 11 LYS . 1 12 SER . 1 13 GLY . 1 14 ASP . 1 15 PRO . 1 16 CYS . 1 17 GLN . 1 18 ALA . 1 19 ILE . 1 20 TRP . 1 21 SER . 1 22 GLU . 1 23 LYS . 1 24 GLY . 1 25 LYS . 1 26 TYR . 1 27 TYR . 1 28 ASP . 1 29 ALA . 1 30 VAL . 1 31 VAL . 1 32 ASP . 1 33 MET . 1 34 ILE . 1 35 GLY . 1 36 ASP . 1 37 ASP . 1 38 GLY . 1 39 ASP . 1 40 THR . 1 41 CYS . 1 42 THR . 1 43 VAL . 1 44 THR . 1 45 PHE . 1 46 ASP . 1 47 GLY . 1 48 TYR . 1 49 SER . 1 50 THR . 1 51 THR . 1 52 GLU . 1 53 VAL . 1 54 CYS . 1 55 LYS . 1 56 LEU . 1 57 ALA . 1 58 ASP . 1 59 LEU . 1 60 ARG . 1 61 GLN . 1 62 ARG . 1 63 GLY . 1 64 TRP . 1 65 ASP . 1 66 ASP . 1 67 MET . 1 68 ASP . 1 69 PRO . 1 70 LEU . 1 71 GLU . 1 72 ALA . 1 73 ALA . 1 74 ARG . 1 75 LYS . 1 76 ARG . 1 77 ARG . 1 78 HIS . 1 79 GLY . 1 80 LEU . 1 81 GLN . 1 82 GLY . 1 83 GLY . 1 84 LYS . 1 85 LYS . 1 86 SER . 1 87 LYS . 1 88 LEU . 1 89 LYS . 1 90 LYS . 1 91 MET . 1 92 GLU . 1 93 MET . 1 94 ARG . 1 95 GLU . 1 96 LEU . 1 97 LYS . 1 98 LYS . 1 99 LYS . 1 100 LYS . 1 101 ALA . 1 102 LEU . 1 103 LYS . 1 104 LYS . 1 105 GLN . 1 106 ALA . 1 107 ARG . 1 108 LEU . 1 109 GLN . 1 110 SER . 1 111 PRO . 1 112 ALA . 1 113 PHE . 1 114 PRO . 1 115 LEU . 1 116 ARG . 1 117 LYS . 1 118 LEU . 1 119 ARG . 1 120 ARG . loop_ _struct_asym.id _struct_asym.entity_id _struct_asym.details A 1 . loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.seq_id _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.pdb_mon_id _pdbx_poly_seq_scheme.auth_mon_id _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.pdb_ins_code A 1 1 PRO 1 1 PRO PRO A . A 1 2 LYS 2 2 LYS LYS A . A 1 3 LYS 3 3 LYS LYS A . A 1 4 ARG 4 4 ARG ARG A . A 1 5 GLY 5 5 GLY GLY A . A 1 6 GLY 6 6 GLY GLY A . A 1 7 ASN 7 7 ASN ASN A . A 1 8 PHE 8 8 PHE PHE A . A 1 9 ASN 9 9 ASN ASN A . A 1 10 TRP 10 10 TRP TRP A . A 1 11 LYS 11 11 LYS LYS A . A 1 12 SER 12 12 SER SER A . A 1 13 GLY 13 13 GLY GLY A . A 1 14 ASP 14 14 ASP ASP A . A 1 15 PRO 15 15 PRO PRO A . A 1 16 CYS 16 16 CYS CYS A . A 1 17 GLN 17 17 GLN GLN A . A 1 18 ALA 18 18 ALA ALA A . A 1 19 ILE 19 19 ILE ILE A . A 1 20 TRP 20 20 TRP TRP A . A 1 21 SER 21 21 SER SER A . A 1 22 GLU 22 22 GLU GLU A . A 1 23 LYS 23 23 LYS LYS A . A 1 24 GLY 24 24 GLY GLY A . A 1 25 LYS 25 25 LYS LYS A . A 1 26 TYR 26 26 TYR TYR A . A 1 27 TYR 27 27 TYR TYR A . A 1 28 ASP 28 28 ASP ASP A . A 1 29 ALA 29 29 ALA ALA A . A 1 30 VAL 30 30 VAL VAL A . A 1 31 VAL 31 31 VAL VAL A . A 1 32 ASP 32 32 ASP ASP A . A 1 33 MET 33 33 MET MET A . A 1 34 ILE 34 34 ILE ILE A . A 1 35 GLY 35 35 GLY GLY A . A 1 36 ASP 36 36 ASP ASP A . A 1 37 ASP 37 37 ASP ASP A . A 1 38 GLY 38 38 GLY GLY A . A 1 39 ASP 39 39 ASP ASP A . A 1 40 THR 40 40 THR THR A . A 1 41 CYS 41 41 CYS CYS A . A 1 42 THR 42 42 THR THR A . A 1 43 VAL 43 43 VAL VAL A . A 1 44 THR 44 44 THR THR A . A 1 45 PHE 45 45 PHE PHE A . A 1 46 ASP 46 46 ASP ASP A . A 1 47 GLY 47 47 GLY GLY A . A 1 48 TYR 48 48 TYR TYR A . A 1 49 SER 49 49 SER SER A . A 1 50 THR 50 50 THR THR A . A 1 51 THR 51 51 THR THR A . A 1 52 GLU 52 52 GLU GLU A . A 1 53 VAL 53 53 VAL VAL A . A 1 54 CYS 54 54 CYS CYS A . A 1 55 LYS 55 55 LYS LYS A . A 1 56 LEU 56 56 LEU LEU A . A 1 57 ALA 57 57 ALA ALA A . A 1 58 ASP 58 58 ASP ASP A . A 1 59 LEU 59 59 LEU LEU A . A 1 60 ARG 60 60 ARG ARG A . A 1 61 GLN 61 61 GLN GLN A . A 1 62 ARG 62 62 ARG ARG A . A 1 63 GLY 63 63 GLY GLY A . A 1 64 TRP 64 64 TRP TRP A . A 1 65 ASP 65 65 ASP ASP A . A 1 66 ASP 66 66 ASP ASP A . A 1 67 MET 67 67 MET MET A . A 1 68 ASP 68 68 ASP ASP A . A 1 69 PRO 69 69 PRO PRO A . A 1 70 LEU 70 70 LEU LEU A . A 1 71 GLU 71 71 GLU GLU A . A 1 72 ALA 72 72 ALA ALA A . A 1 73 ALA 73 73 ALA ALA A . A 1 74 ARG 74 74 ARG ARG A . A 1 75 LYS 75 75 LYS LYS A . A 1 76 ARG 76 76 ARG ARG A . A 1 77 ARG 77 77 ARG ARG A . A 1 78 HIS 78 78 HIS HIS A . A 1 79 GLY 79 79 GLY GLY A . A 1 80 LEU 80 80 LEU LEU A . A 1 81 GLN 81 81 GLN GLN A . A 1 82 GLY 82 82 GLY GLY A . A 1 83 GLY 83 83 GLY GLY A . A 1 84 LYS 84 84 LYS LYS A . A 1 85 LYS 85 85 LYS LYS A . A 1 86 SER 86 86 SER SER A . A 1 87 LYS 87 87 LYS LYS A . A 1 88 LEU 88 88 LEU LEU A . A 1 89 LYS 89 89 LYS LYS A . A 1 90 LYS 90 90 LYS LYS A . A 1 91 MET 91 91 MET MET A . A 1 92 GLU 92 92 GLU GLU A . A 1 93 MET 93 93 MET MET A . A 1 94 ARG 94 94 ARG ARG A . A 1 95 GLU 95 95 GLU GLU A . A 1 96 LEU 96 96 LEU LEU A . A 1 97 LYS 97 97 LYS LYS A . A 1 98 LYS 98 98 LYS LYS A . A 1 99 LYS 99 99 LYS LYS A . A 1 100 LYS 100 100 LYS LYS A . A 1 101 ALA 101 101 ALA ALA A . A 1 102 LEU 102 102 LEU LEU A . A 1 103 LYS 103 103 LYS LYS A . A 1 104 LYS 104 104 LYS LYS A . A 1 105 GLN 105 105 GLN GLN A . A 1 106 ALA 106 106 ALA ALA A . A 1 107 ARG 107 107 ARG ARG A . A 1 108 LEU 108 108 LEU LEU A . A 1 109 GLN 109 109 GLN GLN A . A 1 110 SER 110 110 SER SER A . A 1 111 PRO 111 111 PRO PRO A . A 1 112 ALA 112 112 ALA ALA A . A 1 113 PHE 113 113 PHE PHE A . A 1 114 PRO 114 114 PRO PRO A . A 1 115 LEU 115 115 LEU LEU A . A 1 116 ARG 116 116 ARG ARG A . A 1 117 LYS 117 117 LYS LYS A . A 1 118 LEU 118 118 LEU LEU A . A 1 119 ARG 119 119 ARG ARG A . A 1 120 ARG 120 120 ARG ARG A . loop_ _ma_data.id _ma_data.name _ma_data.content_type _ma_data.content_type_other_details 1 'Spongilla lacustris c98861_g1_i1 protein' target . 2 'Model 1 (top ranked model)' 'model coordinates' . 3 UniRef30 'reference database' . 4 'ColabFold DB' 'reference database' . loop_ _ma_data_group.ordinal_id _ma_data_group.group_id _ma_data_group.data_id 1 1 1 2 1 3 3 1 4 4 2 2 loop_ _ma_data_ref_db.data_id _ma_data_ref_db.name _ma_data_ref_db.location_url _ma_data_ref_db.version _ma_data_ref_db.release_date 3 UniRef30 http://wwwuser.gwdg.de/~compbiol/colabfold/uniref30_2103.tar.gz 2021_03 . 4 'ColabFold DB' http://wwwuser.gwdg.de/~compbiol/colabfold/colabfold_envdb_202108.tar.gz 2021_08 . loop_ _ma_target_entity.entity_id _ma_target_entity.data_id _ma_target_entity.origin 1 1 designed loop_ _ma_target_entity_instance.asym_id _ma_target_entity_instance.entity_id _ma_target_entity_instance.details A 1 . loop_ _ma_protocol_step.ordinal_id _ma_protocol_step.protocol_id _ma_protocol_step.step_id _ma_protocol_step.method_type _ma_protocol_step.step_name _ma_protocol_step.details _ma_protocol_step.software_group_id _ma_protocol_step.input_data_group_id _ma_protocol_step.output_data_group_id 1 1 1 modeling . 'Model generated using ColabFold v1.2.0 with AlphaFold producing 5 models with 3 recycles each, without model relaxation, without templates, ranked by pLDDT, starting from an MSA from MMseqs2 (UniRef+Environmental).' 1 1 2 loop_ _ma_model_list.ordinal_id _ma_model_list.model_id _ma_model_list.model_group_id _ma_model_list.model_name _ma_model_list.model_group_name _ma_model_list.data_id _ma_model_list.model_type _ma_model_list.model_type_other_details 1 1 1 'Model 1 (top ranked model)' . 2 'Ab initio model' . 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_seq_id _atom_site.auth_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.label_asym_id _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.label_entity_id _atom_site.auth_asym_id _atom_site.B_iso_or_equiv _atom_site.pdbx_PDB_model_num ATOM 1 N N . PRO 1 1 ? A 18.566 1.039 3.014 1.000 1 A 39.380 1 ATOM 2 C CA . PRO 1 1 ? A 17.327 1.202 2.250 1.000 1 A 39.380 1 ATOM 3 C C . PRO 1 1 ? A 16.131 0.524 2.915 1.000 1 A 39.380 1 ATOM 4 O O . PRO 1 1 ? A 16.232 -0.626 3.350 1.000 1 A 39.380 1 ATOM 5 C CB . PRO 1 1 ? A 17.650 0.544 0.907 1.000 1 A 39.380 1 ATOM 6 C CG . PRO 1 1 ? A 18.823 -0.339 1.187 1.000 1 A 39.380 1 ATOM 7 C CD . PRO 1 1 ? A 19.475 0.123 2.458 1.000 1 A 39.380 1 ATOM 8 N N . LYS 2 2 ? A 15.345 1.236 3.774 1.000 1 A 42.440 1 ATOM 9 C CA . LYS 2 2 ? A 14.242 0.969 4.692 1.000 1 A 42.440 1 ATOM 10 C C . LYS 2 2 ? A 13.063 0.329 3.964 1.000 1 A 42.440 1 ATOM 11 O O . LYS 2 2 ? A 12.570 0.872 2.973 1.000 1 A 42.440 1 ATOM 12 C CB . LYS 2 2 ? A 13.794 2.258 5.382 1.000 1 A 42.440 1 ATOM 13 C CG . LYS 2 2 ? A 13.464 2.088 6.858 1.000 1 A 42.440 1 ATOM 14 C CD . LYS 2 2 ? A 13.104 3.418 7.507 1.000 1 A 42.440 1 ATOM 15 C CE . LYS 2 2 ? A 12.666 3.234 8.954 1.000 1 A 42.440 1 ATOM 16 N NZ . LYS 2 2 ? A 12.610 4.535 9.685 1.000 1 A 42.440 1 ATOM 17 N N . LYS 3 3 ? A 13.015 -0.986 3.671 1.000 1 A 44.870 1 ATOM 18 C CA . LYS 3 3 ? A 11.954 -1.846 3.154 1.000 1 A 44.870 1 ATOM 19 C C . LYS 3 3 ? A 10.579 -1.341 3.581 1.000 1 A 44.870 1 ATOM 20 O O . LYS 3 3 ? A 10.226 -1.407 4.760 1.000 1 A 44.870 1 ATOM 21 C CB . LYS 3 3 ? A 12.153 -3.287 3.627 1.000 1 A 44.870 1 ATOM 22 C CG . LYS 3 3 ? A 13.375 -3.971 3.032 1.000 1 A 44.870 1 ATOM 23 C CD . LYS 3 3 ? A 13.065 -5.401 2.609 1.000 1 A 44.870 1 ATOM 24 C CE . LYS 3 3 ? A 14.279 -6.077 1.987 1.000 1 A 44.870 1 ATOM 25 N NZ . LYS 3 3 ? A 14.144 -7.564 1.983 1.000 1 A 44.870 1 ATOM 26 N N . ARG 4 4 ? A 10.158 -0.180 2.967 1.000 1 A 54.070 1 ATOM 27 C CA . ARG 4 4 ? A 8.812 0.352 3.156 1.000 1 A 54.070 1 ATOM 28 C C . ARG 4 4 ? A 7.764 -0.589 2.573 1.000 1 A 54.070 1 ATOM 29 O O . ARG 4 4 ? A 6.579 -0.253 2.522 1.000 1 A 54.070 1 ATOM 30 C CB . ARG 4 4 ? A 8.686 1.737 2.517 1.000 1 A 54.070 1 ATOM 31 C CG . ARG 4 4 ? A 9.506 2.813 3.212 1.000 1 A 54.070 1 ATOM 32 C CD . ARG 4 4 ? A 9.075 4.210 2.790 1.000 1 A 54.070 1 ATOM 33 N NE . ARG 4 4 ? A 9.502 4.518 1.428 1.000 1 A 54.070 1 ATOM 34 C CZ . ARG 4 4 ? A 9.840 5.729 0.995 1.000 1 A 54.070 1 ATOM 35 N NH1 . ARG 4 4 ? A 9.807 6.775 1.812 1.000 1 A 54.070 1 ATOM 36 N NH2 . ARG 4 4 ? A 10.214 5.896 -0.266 1.000 1 A 54.070 1 ATOM 37 N N . GLY 5 5 ? A 7.941 -1.975 2.663 1.000 1 A 49.630 1 ATOM 38 C CA . GLY 5 5 ? A 6.885 -2.742 2.022 1.000 1 A 49.630 1 ATOM 39 C C . GLY 5 5 ? A 6.185 -3.700 2.967 1.000 1 A 49.630 1 ATOM 40 O O . GLY 5 5 ? A 6.828 -4.549 3.587 1.000 1 A 49.630 1 ATOM 41 N N . GLY 6 6 ? A 5.464 -3.127 3.910 1.000 1 A 50.840 1 ATOM 42 C CA . GLY 6 6 ? A 4.380 -3.799 4.609 1.000 1 A 50.840 1 ATOM 43 C C . GLY 6 6 ? A 3.958 -5.097 3.947 1.000 1 A 50.840 1 ATOM 44 O O . GLY 6 6 ? A 4.039 -5.231 2.724 1.000 1 A 50.840 1 ATOM 45 N N . ASN 7 7 ? A 4.549 -6.269 4.254 1.000 1 A 56.040 1 ATOM 46 C CA . ASN 7 7 ? A 4.123 -7.654 4.083 1.000 1 A 56.040 1 ATOM 47 C C . ASN 7 7 ? A 2.770 -7.741 3.382 1.000 1 A 56.040 1 ATOM 48 O O . ASN 7 7 ? A 2.013 -8.689 3.601 1.000 1 A 56.040 1 ATOM 49 C CB . ASN 7 7 ? A 4.068 -8.370 5.434 1.000 1 A 56.040 1 ATOM 50 C CG . ASN 7 7 ? A 5.347 -9.120 5.749 1.000 1 A 56.040 1 ATOM 51 O OD1 . ASN 7 7 ? A 6.444 -8.681 5.392 1.000 1 A 56.040 1 ATOM 52 N ND2 . ASN 7 7 ? A 5.217 -10.258 6.421 1.000 1 A 56.040 1 ATOM 53 N N . PHE 8 8 ? A 2.454 -6.686 2.481 1.000 1 A 64.330 1 ATOM 54 C CA . PHE 8 8 ? A 1.153 -6.825 1.838 1.000 1 A 64.330 1 ATOM 55 C C . PHE 8 8 ? A 1.260 -7.674 0.577 1.000 1 A 64.330 1 ATOM 56 O O . PHE 8 8 ? A 2.193 -7.508 -0.212 1.000 1 A 64.330 1 ATOM 57 C CB . PHE 8 8 ? A 0.570 -5.450 1.496 1.000 1 A 64.330 1 ATOM 58 C CG . PHE 8 8 ? A -0.912 -5.343 1.730 1.000 1 A 64.330 1 ATOM 59 C CD1 . PHE 8 8 ? A -1.809 -5.502 0.681 1.000 1 A 64.330 1 ATOM 60 C CD2 . PHE 8 8 ? A -1.409 -5.084 3.001 1.000 1 A 64.330 1 ATOM 61 C CE1 . PHE 8 8 ? A -3.182 -5.404 0.895 1.000 1 A 64.330 1 ATOM 62 C CE2 . PHE 8 8 ? A -2.780 -4.984 3.223 1.000 1 A 64.330 1 ATOM 63 C CZ . PHE 8 8 ? A -3.665 -5.144 2.168 1.000 1 A 64.330 1 ATOM 64 N N . ASN 9 9 ? A 0.715 -8.903 0.611 1.000 1 A 76.050 1 ATOM 65 C CA . ASN 9 9 ? A 0.633 -9.811 -0.528 1.000 1 A 76.050 1 ATOM 66 C C . ASN 9 9 ? A -0.273 -9.256 -1.623 1.000 1 A 76.050 1 ATOM 67 O O . ASN 9 9 ? A -1.493 -9.424 -1.571 1.000 1 A 76.050 1 ATOM 68 C CB . ASN 9 9 ? A 0.142 -11.190 -0.081 1.000 1 A 76.050 1 ATOM 69 C CG . ASN 9 9 ? A 0.609 -12.302 -0.999 1.000 1 A 76.050 1 ATOM 70 O OD1 . ASN 9 9 ? A 1.811 -12.511 -1.179 1.000 1 A 76.050 1 ATOM 71 N ND2 . ASN 9 9 ? A -0.339 -13.025 -1.584 1.000 1 A 76.050 1 ATOM 72 N N . TRP 10 10 ? A 0.246 -8.317 -2.447 1.000 1 A 83.520 1 ATOM 73 C CA . TRP 10 10 ? A -0.493 -7.695 -3.540 1.000 1 A 83.520 1 ATOM 74 C C . TRP 10 10 ? A -0.876 -8.726 -4.596 1.000 1 A 83.520 1 ATOM 75 O O . TRP 10 10 ? A -0.068 -9.587 -4.954 1.000 1 A 83.520 1 ATOM 76 C CB . TRP 10 10 ? A 0.332 -6.574 -4.179 1.000 1 A 83.520 1 ATOM 77 C CG . TRP 10 10 ? A 0.624 -5.430 -3.255 1.000 1 A 83.520 1 ATOM 78 C CD1 . TRP 10 10 ? A 1.805 -5.163 -2.621 1.000 1 A 83.520 1 ATOM 79 C CD2 . TRP 10 10 ? A -0.287 -4.400 -2.857 1.000 1 A 83.520 1 ATOM 80 N NE1 . TRP 10 10 ? A 1.684 -4.028 -1.854 1.000 1 A 83.520 1 ATOM 81 C CE2 . TRP 10 10 ? A 0.412 -3.540 -1.981 1.000 1 A 83.520 1 ATOM 82 C CE3 . TRP 10 10 ? A -1.626 -4.120 -3.158 1.000 1 A 83.520 1 ATOM 83 C CZ2 . TRP 10 10 ? A -0.186 -2.419 -1.402 1.000 1 A 83.520 1 ATOM 84 C CZ3 . TRP 10 10 ? A -2.219 -3.003 -2.581 1.000 1 A 83.520 1 ATOM 85 C CH2 . TRP 10 10 ? A -1.498 -2.168 -1.713 1.000 1 A 83.520 1 ATOM 86 N N . LYS 11 11 ? A -2.176 -8.681 -4.998 1.000 1 A 86.670 1 ATOM 87 C CA . LYS 11 11 ? A -2.692 -9.524 -6.073 1.000 1 A 86.670 1 ATOM 88 C C . LYS 11 11 ? A -3.240 -8.678 -7.219 1.000 1 A 86.670 1 ATOM 89 O O . LYS 11 11 ? A -3.601 -7.516 -7.022 1.000 1 A 86.670 1 ATOM 90 C CB . LYS 11 11 ? A -3.779 -10.461 -5.546 1.000 1 A 86.670 1 ATOM 91 C CG . LYS 11 11 ? A -4.997 -9.742 -4.985 1.000 1 A 86.670 1 ATOM 92 C CD . LYS 11 11 ? A -6.012 -10.724 -4.414 1.000 1 A 86.670 1 ATOM 93 C CE . LYS 11 11 ? A -7.276 -10.015 -3.946 1.000 1 A 86.670 1 ATOM 94 N NZ . LYS 11 11 ? A -7.130 -9.480 -2.560 1.000 1 A 86.670 1 ATOM 95 N N . SER 12 12 ? A -3.160 -9.223 -8.375 1.000 1 A 89.250 1 ATOM 96 C CA . SER 12 12 ? A -3.746 -8.537 -9.522 1.000 1 A 89.250 1 ATOM 97 C C . SER 12 12 ? A -5.205 -8.176 -9.264 1.000 1 A 89.250 1 ATOM 98 O O . SER 12 12 ? A -5.981 -9.008 -8.788 1.000 1 A 89.250 1 ATOM 99 C CB . SER 12 12 ? A -3.642 -9.405 -10.777 1.000 1 A 89.250 1 ATOM 100 O OG . SER 12 12 ? A -2.395 -10.078 -10.820 1.000 1 A 89.250 1 ATOM 101 N N . GLY 13 13 ? A -5.477 -6.956 -9.389 1.000 1 A 89.000 1 ATOM 102 C CA . GLY 13 13 ? A -6.858 -6.531 -9.221 1.000 1 A 89.000 1 ATOM 103 C C . GLY 13 13 ? A -7.102 -5.796 -7.917 1.000 1 A 89.000 1 ATOM 104 O O . GLY 13 13 ? A -8.199 -5.284 -7.682 1.000 1 A 89.000 1 ATOM 105 N N . ASP 14 14 ? A -6.100 -5.799 -7.067 1.000 1 A 87.400 1 ATOM 106 C CA . ASP 14 14 ? A -6.203 -5.121 -5.779 1.000 1 A 87.400 1 ATOM 107 C C . ASP 14 14 ? A -6.067 -3.608 -5.942 1.000 1 A 87.400 1 ATOM 108 O O . ASP 14 14 ? A -5.182 -3.133 -6.657 1.000 1 A 87.400 1 ATOM 109 C CB . ASP 14 14 ? A -5.140 -5.643 -4.810 1.000 1 A 87.400 1 ATOM 110 C CG . ASP 14 14 ? A -5.577 -6.894 -4.068 1.000 1 A 87.400 1 ATOM 111 O OD1 . ASP 14 14 ? A -6.731 -6.949 -3.592 1.000 1 A 87.400 1 ATOM 112 O OD2 . ASP 14 14 ? A -4.759 -7.832 -3.957 1.000 1 A 87.400 1 ATOM 113 N N . PRO 15 15 ? A -7.040 -2.960 -5.293 1.000 1 A 89.120 1 ATOM 114 C CA . PRO 15 15 ? A -6.917 -1.500 -5.304 1.000 1 A 89.120 1 ATOM 115 C C . PRO 15 15 ? A -5.768 -0.998 -4.432 1.000 1 A 89.120 1 ATOM 116 O O . PRO 15 15 ? A -5.599 -1.462 -3.301 1.000 1 A 89.120 1 ATOM 117 C CB . PRO 15 15 ? A -8.265 -1.028 -4.756 1.000 1 A 89.120 1 ATOM 118 C CG . PRO 15 15 ? A -8.764 -2.170 -3.931 1.000 1 A 89.120 1 ATOM 119 C CD . PRO 15 15 ? A -8.194 -3.444 -4.486 1.000 1 A 89.120 1 ATOM 120 N N . CYS 16 16 ? A -4.928 -0.078 -5.021 1.000 1 A 89.080 1 ATOM 121 C CA . CYS 16 16 ? A -3.753 0.419 -4.315 1.000 1 A 89.080 1 ATOM 122 C C . CYS 16 16 ? A -3.473 1.873 -4.677 1.000 1 A 89.080 1 ATOM 123 O O . CYS 16 16 ? A -4.143 2.441 -5.541 1.000 1 A 89.080 1 ATOM 124 C CB . CYS 16 16 ? A -2.530 -0.440 -4.637 1.000 1 A 89.080 1 ATOM 125 S SG . CYS 16 16 ? A -2.075 -0.433 -6.385 1.000 1 A 89.080 1 ATOM 126 N N . GLN 17 17 ? A -2.562 2.534 -3.858 1.000 1 A 89.670 1 ATOM 127 C CA . GLN 17 17 ? A -2.032 3.852 -4.191 1.000 1 A 89.670 1 ATOM 128 C C . GLN 17 17 ? A -0.574 3.762 -4.633 1.000 1 A 89.670 1 ATOM 129 O O . GLN 17 17 ? A 0.254 3.163 -3.943 1.000 1 A 89.670 1 ATOM 130 C CB . GLN 17 17 ? A -2.161 4.800 -2.998 1.000 1 A 89.670 1 ATOM 131 C CG . GLN 17 17 ? A -3.594 5.217 -2.696 1.000 1 A 89.670 1 ATOM 132 C CD . GLN 17 17 ? A -3.679 6.313 -1.651 1.000 1 A 89.670 1 ATOM 133 O OE1 . GLN 17 17 ? A -2.702 6.600 -0.952 1.000 1 A 89.670 1 ATOM 134 N NE2 . GLN 17 17 ? A -4.848 6.934 -1.536 1.000 1 A 89.670 1 ATOM 135 N N . ALA 18 18 ? A -0.350 4.276 -5.881 1.000 1 A 90.160 1 ATOM 136 C CA . ALA 18 18 ? A 0.997 4.246 -6.444 1.000 1 A 90.160 1 ATOM 137 C C . ALA 18 18 ? A 1.486 5.653 -6.774 1.000 1 A 90.160 1 ATOM 138 O O . ALA 18 18 ? A 0.680 6.567 -6.967 1.000 1 A 90.160 1 ATOM 139 C CB . ALA 18 18 ? A 1.033 3.367 -7.692 1.000 1 A 90.160 1 ATOM 140 N N . ILE 19 19 ? A 2.856 5.737 -6.699 1.000 1 A 89.280 1 ATOM 141 C CA . ILE 19 19 ? A 3.475 7.024 -6.998 1.000 1 A 89.280 1 ATOM 142 C C . ILE 19 19 ? A 3.519 7.237 -8.509 1.000 1 A 89.280 1 ATOM 143 O O . ILE 19 19 ? A 3.979 6.366 -9.252 1.000 1 A 89.280 1 ATOM 144 C CB . ILE 19 19 ? A 4.897 7.119 -6.401 1.000 1 A 89.280 1 ATOM 145 C CG1 . ILE 19 19 ? A 4.839 7.062 -4.871 1.000 1 A 89.280 1 ATOM 146 C CG2 . ILE 19 19 ? A 5.597 8.397 -6.875 1.000 1 A 89.280 1 ATOM 147 C CD1 . ILE 19 19 ? A 6.193 6.849 -4.208 1.000 1 A 89.280 1 ATOM 148 N N . TRP 20 20 ? A 2.929 8.286 -8.844 1.000 1 A 88.870 1 ATOM 149 C CA . TRP 20 20 ? A 3.020 8.693 -10.242 1.000 1 A 88.870 1 ATOM 150 C C . TRP 20 20 ? A 4.306 9.470 -10.501 1.000 1 A 88.870 1 ATOM 151 O O . TRP 20 20 ? A 4.499 10.561 -9.960 1.000 1 A 88.870 1 ATOM 152 C CB . TRP 20 20 ? A 1.808 9.542 -10.635 1.000 1 A 88.870 1 ATOM 153 C CG . TRP 20 20 ? A 1.631 9.703 -12.115 1.000 1 A 88.870 1 ATOM 154 C CD1 . TRP 20 20 ? A 2.476 9.267 -13.098 1.000 1 A 88.870 1 ATOM 155 C CD2 . TRP 20 20 ? A 0.542 10.351 -12.780 1.000 1 A 88.870 1 ATOM 156 N NE1 . TRP 20 20 ? A 1.977 9.604 -14.335 1.000 1 A 88.870 1 ATOM 157 C CE2 . TRP 20 20 ? A 0.792 10.269 -14.168 1.000 1 A 88.870 1 ATOM 158 C CE3 . TRP 20 20 ? A -0.622 10.992 -12.337 1.000 1 A 88.870 1 ATOM 159 C CZ2 . TRP 20 20 ? A -0.082 10.806 -15.117 1.000 1 A 88.870 1 ATOM 160 C CZ3 . TRP 20 20 ? A -1.490 11.525 -13.282 1.000 1 A 88.870 1 ATOM 161 C CH2 . TRP 20 20 ? A -1.213 11.428 -14.656 1.000 1 A 88.870 1 ATOM 162 N N . SER 21 21 ? A 5.208 8.888 -11.354 1.000 1 A 85.610 1 ATOM 163 C CA . SER 21 21 ? A 6.554 9.409 -11.573 1.000 1 A 85.610 1 ATOM 164 C C . SER 21 21 ? A 6.514 10.849 -12.073 1.000 1 A 85.610 1 ATOM 165 O O . SER 21 21 ? A 7.408 11.642 -11.770 1.000 1 A 85.610 1 ATOM 166 C CB . SER 21 21 ? A 7.311 8.534 -12.573 1.000 1 A 85.610 1 ATOM 167 O OG . SER 21 21 ? A 7.462 7.216 -12.075 1.000 1 A 85.610 1 ATOM 168 N N . GLU 22 22 ? A 5.455 11.217 -12.713 1.000 1 A 84.070 1 ATOM 169 C CA . GLU 22 22 ? A 5.327 12.549 -13.295 1.000 1 A 84.070 1 ATOM 170 C C . GLU 22 22 ? A 4.986 13.586 -12.229 1.000 1 A 84.070 1 ATOM 171 O O . GLU 22 22 ? A 5.491 14.710 -12.264 1.000 1 A 84.070 1 ATOM 172 C CB . GLU 22 22 ? A 4.263 12.556 -14.395 1.000 1 A 84.070 1 ATOM 173 C CG . GLU 22 22 ? A 4.296 13.797 -15.275 1.000 1 A 84.070 1 ATOM 174 C CD . GLU 22 22 ? A 3.417 13.681 -16.510 1.000 1 A 84.070 1 ATOM 175 O OE1 . GLU 22 22 ? A 2.215 14.025 -16.434 1.000 1 A 84.070 1 ATOM 176 O OE2 . GLU 22 22 ? A 3.933 13.241 -17.562 1.000 1 A 84.070 1 ATOM 177 N N . LYS 23 23 ? A 4.299 13.205 -11.302 1.000 1 A 84.860 1 ATOM 178 C CA . LYS 23 23 ? A 3.786 14.119 -10.286 1.000 1 A 84.860 1 ATOM 179 C C . LYS 23 23 ? A 4.422 13.844 -8.927 1.000 1 A 84.860 1 ATOM 180 O O . LYS 23 23 ? A 4.390 14.696 -8.036 1.000 1 A 84.860 1 ATOM 181 C CB . LYS 23 23 ? A 2.264 14.009 -10.184 1.000 1 A 84.860 1 ATOM 182 C CG . LYS 23 23 ? A 1.527 14.415 -11.452 1.000 1 A 84.860 1 ATOM 183 C CD . LYS 23 23 ? A 1.600 15.919 -11.683 1.000 1 A 84.860 1 ATOM 184 C CE . LYS 23 23 ? A 0.808 16.335 -12.916 1.000 1 A 84.860 1 ATOM 185 N NZ . LYS 23 23 ? A 0.889 17.807 -13.156 1.000 1 A 84.860 1 ATOM 186 N N . GLY 24 24 ? A 4.989 12.640 -8.798 1.000 1 A 85.440 1 ATOM 187 C CA . GLY 24 24 ? A 5.648 12.283 -7.552 1.000 1 A 85.440 1 ATOM 188 C C . GLY 24 24 ? A 4.685 12.126 -6.391 1.000 1 A 85.440 1 ATOM 189 O O . GLY 24 24 ? A 5.065 12.308 -5.233 1.000 1 A 85.440 1 ATOM 190 N N . LYS 25 25 ? A 3.484 12.114 -6.694 1.000 1 A 86.030 1 ATOM 191 C CA . LYS 25 25 ? A 2.449 11.962 -5.675 1.000 1 A 86.030 1 ATOM 192 C C . LYS 25 25 ? A 1.752 10.610 -5.796 1.000 1 A 86.030 1 ATOM 193 O O . LYS 25 25 ? A 1.820 9.963 -6.843 1.000 1 A 86.030 1 ATOM 194 C CB . LYS 25 25 ? A 1.423 13.092 -5.778 1.000 1 A 86.030 1 ATOM 195 C CG . LYS 25 25 ? A 1.983 14.469 -5.452 1.000 1 A 86.030 1 ATOM 196 C CD . LYS 25 25 ? A 0.900 15.539 -5.503 1.000 1 A 86.030 1 ATOM 197 C CE . LYS 25 25 ? A 1.462 16.919 -5.189 1.000 1 A 86.030 1 ATOM 198 N NZ . LYS 25 25 ? A 0.404 17.972 -5.237 1.000 1 A 86.030 1 ATOM 199 N N . TYR 26 26 ? A 1.000 10.154 -4.648 1.000 1 A 86.790 1 ATOM 200 C CA . TYR 26 26 ? A 0.266 8.894 -4.639 1.000 1 A 86.790 1 ATOM 201 C C . TYR 26 26 ? A -1.120 9.065 -5.250 1.000 1 A 86.790 1 ATOM 202 O O . TYR 26 26 ? A -1.862 9.976 -4.875 1.000 1 A 86.790 1 ATOM 203 C CB . TYR 26 26 ? A 0.143 8.353 -3.212 1.000 1 A 86.790 1 ATOM 204 C CG . TYR 26 26 ? A 1.446 7.847 -2.640 1.000 1 A 86.790 1 ATOM 205 C CD1 . TYR 26 26 ? A 1.849 6.528 -2.836 1.000 1 A 86.790 1 ATOM 206 C CD2 . TYR 26 26 ? A 2.275 8.686 -1.904 1.000 1 A 86.790 1 ATOM 207 C CE1 . TYR 26 26 ? A 3.048 6.057 -2.310 1.000 1 A 86.790 1 ATOM 208 C CE2 . TYR 26 26 ? A 3.475 8.226 -1.373 1.000 1 A 86.790 1 ATOM 209 C CZ . TYR 26 26 ? A 3.853 6.912 -1.581 1.000 1 A 86.790 1 ATOM 210 O OH . TYR 26 26 ? A 5.040 6.451 -1.058 1.000 1 A 86.790 1 ATOM 211 N N . TYR 27 27 ? A -1.370 8.266 -6.201 1.000 1 A 89.170 1 ATOM 212 C CA . TYR 27 27 ? A -2.675 8.246 -6.853 1.000 1 A 89.170 1 ATOM 213 C C . TYR 27 27 ? A -3.313 6.866 -6.756 1.000 1 A 89.170 1 ATOM 214 O O . TYR 27 27 ? A -2.611 5.858 -6.640 1.000 1 A 89.170 1 ATOM 215 C CB . TYR 27 27 ? A -2.549 8.662 -8.322 1.000 1 A 89.170 1 ATOM 216 C CG . TYR 27 27 ? A -2.202 10.118 -8.513 1.000 1 A 89.170 1 ATOM 217 C CD1 . TYR 27 27 ? A -3.198 11.072 -8.708 1.000 1 A 89.170 1 ATOM 218 C CD2 . TYR 27 27 ? A -0.877 10.542 -8.500 1.000 1 A 89.170 1 ATOM 219 C CE1 . TYR 27 27 ? A -2.882 12.415 -8.887 1.000 1 A 89.170 1 ATOM 220 C CE2 . TYR 27 27 ? A -0.550 11.883 -8.678 1.000 1 A 89.170 1 ATOM 221 C CZ . TYR 27 27 ? A -1.558 12.810 -8.870 1.000 1 A 89.170 1 ATOM 222 O OH . TYR 27 27 ? A -1.239 14.138 -9.047 1.000 1 A 89.170 1 ATOM 223 N N . ASP 28 28 ? A -4.606 6.976 -6.750 1.000 1 A 89.880 1 ATOM 224 C CA . ASP 28 28 ? A -5.346 5.719 -6.714 1.000 1 A 89.880 1 ATOM 225 C C . ASP 28 28 ? A -5.096 4.899 -7.978 1.000 1 A 89.880 1 ATOM 226 O O . ASP 28 28 ? A -5.250 5.402 -9.092 1.000 1 A 89.880 1 ATOM 227 C CB . ASP 28 28 ? A -6.844 5.982 -6.547 1.000 1 A 89.880 1 ATOM 228 C CG . ASP 28 28 ? A -7.208 6.476 -5.158 1.000 1 A 89.880 1 ATOM 229 O OD1 . ASP 28 28 ? A -6.506 6.127 -4.184 1.000 1 A 89.880 1 ATOM 230 O OD2 . ASP 28 28 ? A -8.207 7.217 -5.035 1.000 1 A 89.880 1 ATOM 231 N N . ALA 29 29 ? A -4.626 3.652 -7.691 1.000 1 A 91.790 1 ATOM 232 C CA . ALA 29 29 ? A -4.303 2.756 -8.799 1.000 1 A 91.790 1 ATOM 233 C C . ALA 29 29 ? A -4.745 1.328 -8.497 1.000 1 A 91.790 1 ATOM 234 O O . ALA 29 29 ? A -5.117 1.013 -7.364 1.000 1 A 91.790 1 ATOM 235 C CB . ALA 29 29 ? A -2.805 2.795 -9.094 1.000 1 A 91.790 1 ATOM 236 N N . VAL 30 30 ? A -4.815 0.567 -9.574 1.000 1 A 91.530 1 ATOM 237 C CA . VAL 30 30 ? A -5.168 -0.844 -9.459 1.000 1 A 91.530 1 ATOM 238 C C . VAL 30 30 ? A -4.027 -1.708 -9.991 1.000 1 A 91.530 1 ATOM 239 O O . VAL 30 30 ? A -3.479 -1.432 -11.061 1.000 1 A 91.530 1 ATOM 240 C CB . VAL 30 30 ? A -6.477 -1.165 -10.214 1.000 1 A 91.530 1 ATOM 241 C CG1 . VAL 30 30 ? A -6.807 -2.654 -10.114 1.000 1 A 91.530 1 ATOM 242 C CG2 . VAL 30 30 ? A -7.628 -0.322 -9.669 1.000 1 A 91.530 1 ATOM 243 N N . VAL 31 31 ? A -3.742 -2.772 -9.131 1.000 1 A 92.000 1 ATOM 244 C CA . VAL 31 31 ? A -2.664 -3.673 -9.525 1.000 1 A 92.000 1 ATOM 245 C C . VAL 31 31 ? A -3.109 -4.524 -10.713 1.000 1 A 92.000 1 ATOM 246 O O . VAL 31 31 ? A -4.089 -5.267 -10.619 1.000 1 A 92.000 1 ATOM 247 C CB . VAL 31 31 ? A -2.226 -4.581 -8.354 1.000 1 A 92.000 1 ATOM 248 C CG1 . VAL 31 31 ? A -1.127 -5.544 -8.799 1.000 1 A 92.000 1 ATOM 249 C CG2 . VAL 31 31 ? A -1.753 -3.735 -7.173 1.000 1 A 92.000 1 ATOM 250 N N . ASP 32 32 ? A -2.437 -4.394 -11.805 1.000 1 A 91.980 1 ATOM 251 C CA . ASP 32 32 ? A -2.747 -5.157 -13.010 1.000 1 A 91.980 1 ATOM 252 C C . ASP 32 32 ? A -2.017 -6.498 -13.015 1.000 1 A 91.980 1 ATOM 253 O O . ASP 32 32 ? A -2.632 -7.544 -13.230 1.000 1 A 91.980 1 ATOM 254 C CB . ASP 32 32 ? A -2.383 -4.355 -14.261 1.000 1 A 91.980 1 ATOM 255 C CG . ASP 32 32 ? A -3.037 -4.893 -15.522 1.000 1 A 91.980 1 ATOM 256 O OD1 . ASP 32 32 ? A -4.244 -5.215 -15.493 1.000 1 A 91.980 1 ATOM 257 O OD2 . ASP 32 32 ? A -2.337 -4.999 -16.552 1.000 1 A 91.980 1 ATOM 258 N N . MET 33 33 ? A -0.706 -6.325 -12.773 1.000 1 A 90.780 1 ATOM 259 C CA . MET 33 33 ? A 0.114 -7.534 -12.784 1.000 1 A 90.780 1 ATOM 260 C C . MET 33 33 ? A 1.340 -7.368 -11.892 1.000 1 A 90.780 1 ATOM 261 O O . MET 33 33 ? A 1.920 -6.283 -11.823 1.000 1 A 90.780 1 ATOM 262 C CB . MET 33 33 ? A 0.547 -7.878 -14.210 1.000 1 A 90.780 1 ATOM 263 C CG . MET 33 33 ? A 1.299 -9.194 -14.322 1.000 1 A 90.780 1 ATOM 264 S SD . MET 33 33 ? A 1.885 -9.527 -16.028 1.000 1 A 90.780 1 ATOM 265 C CE . MET 33 33 ? A 0.294 -9.666 -16.891 1.000 1 A 90.780 1 ATOM 266 N N . ILE 34 34 ? A 1.698 -8.553 -11.296 1.000 1 A 89.910 1 ATOM 267 C CA . ILE 34 34 ? A 2.901 -8.559 -10.470 1.000 1 A 89.910 1 ATOM 268 C C . ILE 34 34 ? A 4.077 -9.104 -11.277 1.000 1 A 89.910 1 ATOM 269 O O . ILE 34 34 ? A 3.950 -10.121 -11.963 1.000 1 A 89.910 1 ATOM 270 C CB . ILE 34 34 ? A 2.700 -9.393 -9.185 1.000 1 A 89.910 1 ATOM 271 C CG1 . ILE 34 34 ? A 1.517 -8.850 -8.376 1.000 1 A 89.910 1 ATOM 272 C CG2 . ILE 34 34 ? A 3.980 -9.406 -8.344 1.000 1 A 89.910 1 ATOM 273 C CD1 . ILE 34 34 ? A 1.104 -9.739 -7.210 1.000 1 A 89.910 1 ATOM 274 N N . GLY 35 35 ? A 5.120 -8.333 -11.360 1.000 1 A 87.670 1 ATOM 275 C CA . GLY 35 35 ? A 6.315 -8.747 -12.078 1.000 1 A 87.670 1 ATOM 276 C C . GLY 35 35 ? A 6.887 -10.059 -11.577 1.000 1 A 87.670 1 ATOM 277 O O . GLY 35 35 ? A 6.641 -10.455 -10.435 1.000 1 A 87.670 1 ATOM 278 N N . ASP 36 36 ? A 7.529 -10.770 -12.363 1.000 1 A 84.890 1 ATOM 279 C CA . ASP 36 36 ? A 8.127 -12.066 -12.058 1.000 1 A 84.890 1 ATOM 280 C C . ASP 36 36 ? A 9.261 -11.923 -11.046 1.000 1 A 84.890 1 ATOM 281 O O . ASP 36 36 ? A 9.585 -12.873 -10.330 1.000 1 A 84.890 1 ATOM 282 C CB . ASP 36 36 ? A 8.644 -12.733 -13.335 1.000 1 A 84.890 1 ATOM 283 C CG . ASP 36 36 ? A 7.528 -13.195 -14.256 1.000 1 A 84.890 1 ATOM 284 O OD1 . ASP 36 36 ? A 6.797 -14.144 -13.900 1.000 1 A 84.890 1 ATOM 285 O OD2 . ASP 36 36 ? A 7.380 -12.606 -15.349 1.000 1 A 84.890 1 ATOM 286 N N . ASP 37 37 ? A 9.641 -10.677 -10.905 1.000 1 A 82.380 1 ATOM 287 C CA . ASP 37 37 ? A 10.768 -10.354 -10.035 1.000 1 A 82.380 1 ATOM 288 C C . ASP 37 37 ? A 10.322 -10.236 -8.579 1.000 1 A 82.380 1 ATOM 289 O O . ASP 37 37 ? A 11.143 -10.316 -7.664 1.000 1 A 82.380 1 ATOM 290 C CB . ASP 37 37 ? A 11.440 -9.055 -10.486 1.000 1 A 82.380 1 ATOM 291 C CG . ASP 37 37 ? A 11.991 -9.133 -11.899 1.000 1 A 82.380 1 ATOM 292 O OD1 . ASP 37 37 ? A 12.933 -9.916 -12.145 1.000 1 A 82.380 1 ATOM 293 O OD2 . ASP 37 37 ? A 11.479 -8.401 -12.775 1.000 1 A 82.380 1 ATOM 294 N N . GLY 38 38 ? A 9.003 -10.224 -8.431 1.000 1 A 78.680 1 ATOM 295 C CA . GLY 38 38 ? A 8.459 -10.197 -7.083 1.000 1 A 78.680 1 ATOM 296 C C . GLY 38 38 ? A 8.733 -8.894 -6.356 1.000 1 A 78.680 1 ATOM 297 O O . GLY 38 38 ? A 8.444 -8.769 -5.164 1.000 1 A 78.680 1 ATOM 298 N N . ASP 39 39 ? A 9.288 -7.978 -7.089 1.000 1 A 83.480 1 ATOM 299 C CA . ASP 39 39 ? A 9.650 -6.700 -6.484 1.000 1 A 83.480 1 ATOM 300 C C . ASP 39 39 ? A 8.937 -5.542 -7.179 1.000 1 A 83.480 1 ATOM 301 O O . ASP 39 39 ? A 8.697 -4.499 -6.568 1.000 1 A 83.480 1 ATOM 302 C CB . ASP 39 39 ? A 11.165 -6.492 -6.536 1.000 1 A 83.480 1 ATOM 303 C CG . ASP 39 39 ? A 11.639 -5.359 -5.643 1.000 1 A 83.480 1 ATOM 304 O OD1 . ASP 39 39 ? A 12.112 -4.327 -6.166 1.000 1 A 83.480 1 ATOM 305 O OD2 . ASP 39 39 ? A 11.541 -5.501 -4.405 1.000 1 A 83.480 1 ATOM 306 N N . THR 40 40 ? A 8.497 -5.782 -8.366 1.000 1 A 89.750 1 ATOM 307 C CA . THR 40 40 ? A 7.846 -4.742 -9.155 1.000 1 A 89.750 1 ATOM 308 C C . THR 40 40 ? A 6.450 -5.183 -9.584 1.000 1 A 89.750 1 ATOM 309 O O . THR 40 40 ? A 6.155 -6.380 -9.621 1.000 1 A 89.750 1 ATOM 310 C CB . THR 40 40 ? A 8.678 -4.381 -10.400 1.000 1 A 89.750 1 ATOM 311 O OG1 . THR 40 40 ? A 8.859 -5.554 -11.203 1.000 1 A 89.750 1 ATOM 312 C CG2 . THR 40 40 ? A 10.046 -3.832 -10.007 1.000 1 A 89.750 1 ATOM 313 N N . CYS 41 41 ? A 5.526 -4.168 -9.743 1.000 1 A 90.400 1 ATOM 314 C CA . CYS 41 41 ? A 4.171 -4.444 -10.206 1.000 1 A 90.400 1 ATOM 315 C C . CYS 41 41 ? A 3.694 -3.365 -11.171 1.000 1 A 90.400 1 ATOM 316 O O . CYS 41 41 ? A 4.226 -2.253 -11.178 1.000 1 A 90.400 1 ATOM 317 C CB . CYS 41 41 ? A 3.210 -4.543 -9.022 1.000 1 A 90.400 1 ATOM 318 S SG . CYS 41 41 ? A 3.009 -2.994 -8.115 1.000 1 A 90.400 1 ATOM 319 N N . THR 42 42 ? A 2.841 -3.820 -12.096 1.000 1 A 92.950 1 ATOM 320 C CA . THR 42 42 ? A 2.196 -2.892 -13.018 1.000 1 A 92.950 1 ATOM 321 C C . THR 42 42 ? A 0.844 -2.441 -12.474 1.000 1 A 92.950 1 ATOM 322 O O . THR 42 42 ? A -0.004 -3.270 -12.138 1.000 1 A 92.950 1 ATOM 323 C CB . THR 42 42 ? A 2.007 -3.527 -14.408 1.000 1 A 92.950 1 ATOM 324 O OG1 . THR 42 42 ? A 3.263 -4.043 -14.866 1.000 1 A 92.950 1 ATOM 325 C CG2 . THR 42 42 ? A 1.494 -2.503 -15.415 1.000 1 A 92.950 1 ATOM 326 N N . VAL 43 43 ? A 0.746 -1.091 -12.377 1.000 1 A 93.130 1 ATOM 327 C CA . VAL 43 43 ? A -0.481 -0.544 -11.808 1.000 1 A 93.130 1 ATOM 328 C C . VAL 43 43 ? A -1.149 0.387 -12.818 1.000 1 A 93.130 1 ATOM 329 O O . VAL 43 43 ? A -0.477 0.974 -13.669 1.000 1 A 93.130 1 ATOM 330 C CB . VAL 43 43 ? A -0.209 0.209 -10.487 1.000 1 A 93.130 1 ATOM 331 C CG1 . VAL 43 43 ? A 0.354 -0.739 -9.430 1.000 1 A 93.130 1 ATOM 332 C CG2 . VAL 43 43 ? A 0.749 1.375 -10.727 1.000 1 A 93.130 1 ATOM 333 N N . THR 44 44 ? A -2.468 0.389 -12.806 1.000 1 A 93.460 1 ATOM 334 C CA . THR 44 44 ? A -3.285 1.297 -13.605 1.000 1 A 93.460 1 ATOM 335 C C . THR 44 44 ? A -3.952 2.345 -12.718 1.000 1 A 93.460 1 ATOM 336 O O . THR 44 44 ? A -4.654 2.003 -11.765 1.000 1 A 93.460 1 ATOM 337 C CB . THR 44 44 ? A -4.360 0.530 -14.396 1.000 1 A 93.460 1 ATOM 338 O OG1 . THR 44 44 ? A -3.734 -0.508 -15.160 1.000 1 A 93.460 1 ATOM 339 C CG2 . THR 44 44 ? A -5.112 1.459 -15.344 1.000 1 A 93.460 1 ATOM 340 N N . PHE 45 45 ? A -3.623 3.645 -13.017 1.000 1 A 92.300 1 ATOM 341 C CA . PHE 45 45 ? A -4.141 4.747 -12.214 1.000 1 A 92.300 1 ATOM 342 C C . PHE 45 45 ? A -5.617 4.984 -12.509 1.000 1 A 92.300 1 ATOM 343 O O . PHE 45 45 ? A -6.034 4.970 -13.669 1.000 1 A 92.300 1 ATOM 344 C CB . PHE 45 45 ? A -3.341 6.027 -12.475 1.000 1 A 92.300 1 ATOM 345 C CG . PHE 45 45 ? A -1.929 5.976 -11.957 1.000 1 A 92.300 1 ATOM 346 C CD1 . PHE 45 45 ? A -1.651 6.261 -10.626 1.000 1 A 92.300 1 ATOM 347 C CD2 . PHE 45 45 ? A -0.879 5.644 -12.803 1.000 1 A 92.300 1 ATOM 348 C CE1 . PHE 45 45 ? A -0.345 6.215 -10.144 1.000 1 A 92.300 1 ATOM 349 C CE2 . PHE 45 45 ? A 0.429 5.596 -12.329 1.000 1 A 92.300 1 ATOM 350 C CZ . PHE 45 45 ? A 0.694 5.883 -10.999 1.000 1 A 92.300 1 ATOM 351 N N . ASP 46 46 ? A -6.417 5.034 -11.316 1.000 1 A 87.750 1 ATOM 352 C CA . ASP 46 46 ? A -7.856 5.252 -11.414 1.000 1 A 87.750 1 ATOM 353 C C . ASP 46 46 ? A -8.164 6.620 -12.019 1.000 1 A 87.750 1 ATOM 354 O O . ASP 46 46 ? A -7.677 7.643 -11.533 1.000 1 A 87.750 1 ATOM 355 C CB . ASP 46 46 ? A -8.513 5.126 -10.038 1.000 1 A 87.750 1 ATOM 356 C CG . ASP 46 46 ? A -10.015 4.917 -10.114 1.000 1 A 87.750 1 ATOM 357 O OD1 . ASP 46 46 ? A -10.775 5.754 -9.581 1.000 1 A 87.750 1 ATOM 358 O OD2 . ASP 46 46 ? A -10.443 3.905 -10.711 1.000 1 A 87.750 1 ATOM 359 N N . GLY 47 47 ? A -8.842 6.663 -13.141 1.000 1 A 83.970 1 ATOM 360 C CA . GLY 47 47 ? A -9.190 7.957 -13.706 1.000 1 A 83.970 1 ATOM 361 C C . GLY 47 47 ? A -8.252 8.396 -14.815 1.000 1 A 83.970 1 ATOM 362 O O . GLY 47 47 ? A -8.474 9.428 -15.451 1.000 1 A 83.970 1 ATOM 363 N N . TYR 48 48 ? A -7.199 7.516 -14.819 1.000 1 A 83.680 1 ATOM 364 C CA . TYR 48 48 ? A -6.211 7.766 -15.862 1.000 1 A 83.680 1 ATOM 365 C C . TYR 48 48 ? A -5.919 6.496 -16.652 1.000 1 A 83.680 1 ATOM 366 O O . TYR 48 48 ? A -6.147 5.387 -16.163 1.000 1 A 83.680 1 ATOM 367 C CB . TYR 48 48 ? A -4.916 8.314 -15.256 1.000 1 A 83.680 1 ATOM 368 C CG . TYR 48 48 ? A -5.099 9.606 -14.497 1.000 1 A 83.680 1 ATOM 369 C CD1 . TYR 48 48 ? A -5.031 10.835 -15.150 1.000 1 A 83.680 1 ATOM 370 C CD2 . TYR 48 48 ? A -5.340 9.600 -13.128 1.000 1 A 83.680 1 ATOM 371 C CE1 . TYR 48 48 ? A -5.197 12.028 -14.454 1.000 1 A 83.680 1 ATOM 372 C CE2 . TYR 48 48 ? A -5.507 10.788 -12.422 1.000 1 A 83.680 1 ATOM 373 C CZ . TYR 48 48 ? A -5.435 11.994 -13.093 1.000 1 A 83.680 1 ATOM 374 O OH . TYR 48 48 ? A -5.600 13.173 -12.400 1.000 1 A 83.680 1 ATOM 375 N N . SER 49 49 ? A -5.818 6.526 -17.961 1.000 1 A 83.940 1 ATOM 376 C CA . SER 49 49 ? A -5.503 5.375 -18.800 1.000 1 A 83.940 1 ATOM 377 C C . SER 49 49 ? A -4.000 5.119 -18.845 1.000 1 A 83.940 1 ATOM 378 O O . SER 49 49 ? A -3.512 4.412 -19.730 1.000 1 A 83.940 1 ATOM 379 C CB . SER 49 49 ? A -6.036 5.583 -20.218 1.000 1 A 83.940 1 ATOM 380 O OG . SER 49 49 ? A -5.816 4.430 -21.013 1.000 1 A 83.940 1 ATOM 381 N N . THR 50 50 ? A -3.429 5.593 -17.886 1.000 1 A 86.900 1 ATOM 382 C CA . THR 50 50 ? A -1.980 5.433 -17.833 1.000 1 A 86.900 1 ATOM 383 C C . THR 50 50 ? A -1.597 4.274 -16.918 1.000 1 A 86.900 1 ATOM 384 O O . THR 50 50 ? A -2.093 4.172 -15.794 1.000 1 A 86.900 1 ATOM 385 C CB . THR 50 50 ? A -1.294 6.723 -17.346 1.000 1 A 86.900 1 ATOM 386 O OG1 . THR 50 50 ? A -1.690 7.814 -18.186 1.000 1 A 86.900 1 ATOM 387 C CG2 . THR 50 50 ? A 0.225 6.588 -17.391 1.000 1 A 86.900 1 ATOM 388 N N . THR 51 51 ? A -0.701 3.427 -17.380 1.000 1 A 91.450 1 ATOM 389 C CA . THR 51 51 ? A -0.149 2.309 -16.624 1.000 1 A 91.450 1 ATOM 390 C C . THR 51 51 ? A 1.336 2.525 -16.346 1.000 1 A 91.450 1 ATOM 391 O O . THR 51 51 ? A 2.058 3.069 -17.184 1.000 1 A 91.450 1 ATOM 392 C CB . THR 51 51 ? A -0.345 0.977 -17.372 1.000 1 A 91.450 1 ATOM 393 O OG1 . THR 51 51 ? A 0.267 1.067 -18.664 1.000 1 A 91.450 1 ATOM 394 C CG2 . THR 51 51 ? A -1.826 0.657 -17.544 1.000 1 A 91.450 1 ATOM 395 N N . GLU 52 52 ? A 1.646 2.230 -15.199 1.000 1 A 92.000 1 ATOM 396 C CA . GLU 52 52 ? A 3.045 2.416 -14.825 1.000 1 A 92.000 1 ATOM 397 C C . GLU 52 52 ? A 3.539 1.271 -13.946 1.000 1 A 92.000 1 ATOM 398 O O . GLU 52 52 ? A 2.765 0.686 -13.185 1.000 1 A 92.000 1 ATOM 399 C CB . GLU 52 52 ? A 3.234 3.753 -14.102 1.000 1 A 92.000 1 ATOM 400 C CG . GLU 52 52 ? A 4.679 4.229 -14.058 1.000 1 A 92.000 1 ATOM 401 C CD . GLU 52 52 ? A 4.816 5.699 -13.697 1.000 1 A 92.000 1 ATOM 402 O OE1 . GLU 52 52 ? A 5.739 6.052 -12.928 1.000 1 A 92.000 1 ATOM 403 O OE2 . GLU 52 52 ? A 3.993 6.505 -14.185 1.000 1 A 92.000 1 ATOM 404 N N . VAL 53 53 ? A 4.942 0.988 -14.137 1.000 1 A 91.480 1 ATOM 405 C CA . VAL 53 53 ? A 5.596 -0.042 -13.337 1.000 1 A 91.480 1 ATOM 406 C C . VAL 53 53 ? A 6.155 0.576 -12.057 1.000 1 A 91.480 1 ATOM 407 O O . VAL 53 53 ? A 6.895 1.562 -12.108 1.000 1 A 91.480 1 ATOM 408 C CB . VAL 53 53 ? A 6.724 -0.743 -14.127 1.000 1 A 91.480 1 ATOM 409 C CG1 . VAL 53 53 ? A 7.433 -1.776 -13.253 1.000 1 A 91.480 1 ATOM 410 C CG2 . VAL 53 53 ? A 6.163 -1.399 -15.387 1.000 1 A 91.480 1 ATOM 411 N N . CYS 54 54 ? A 5.674 0.054 -10.966 1.000 1 A 89.560 1 ATOM 412 C CA . CYS 54 54 ? A 6.102 0.553 -9.664 1.000 1 A 89.560 1 ATOM 413 C C . CYS 54 54 ? A 6.562 -0.590 -8.766 1.000 1 A 89.560 1 ATOM 414 O O . CYS 54 54 ? A 6.215 -1.748 -9.002 1.000 1 A 89.560 1 ATOM 415 C CB . CYS 54 54 ? A 4.969 1.322 -8.985 1.000 1 A 89.560 1 ATOM 416 S SG . CYS 54 54 ? A 4.507 2.843 -9.843 1.000 1 A 89.560 1 ATOM 417 N N . LYS 55 55 ? A 7.421 -0.184 -7.893 1.000 1 A 87.570 1 ATOM 418 C CA . LYS 55 55 ? A 7.897 -1.149 -6.907 1.000 1 A 87.570 1 ATOM 419 C C . LYS 55 55 ? A 6.812 -1.469 -5.883 1.000 1 A 87.570 1 ATOM 420 O O . LYS 55 55 ? A 6.075 -0.580 -5.453 1.000 1 A 87.570 1 ATOM 421 C CB . LYS 55 55 ? A 9.146 -0.621 -6.199 1.000 1 A 87.570 1 ATOM 422 C CG . LYS 55 55 ? A 10.363 -0.493 -7.104 1.000 1 A 87.570 1 ATOM 423 C CD . LYS 55 55 ? A 11.568 0.051 -6.347 1.000 1 A 87.570 1 ATOM 424 C CE . LYS 55 55 ? A 12.774 0.218 -7.260 1.000 1 A 87.570 1 ATOM 425 N NZ . LYS 55 55 ? A 13.922 0.858 -6.551 1.000 1 A 87.570 1 ATOM 426 N N . LEU 56 56 ? A 6.682 -2.709 -5.619 1.000 1 A 85.000 1 ATOM 427 C CA . LEU 56 56 ? A 5.687 -3.162 -4.653 1.000 1 A 85.000 1 ATOM 428 C C . LEU 56 56 ? A 5.898 -2.490 -3.300 1.000 1 A 85.000 1 ATOM 429 O O . LEU 56 56 ? A 4.938 -2.258 -2.562 1.000 1 A 85.000 1 ATOM 430 C CB . LEU 56 56 ? A 5.749 -4.684 -4.495 1.000 1 A 85.000 1 ATOM 431 C CG . LEU 56 56 ? A 5.083 -5.508 -5.598 1.000 1 A 85.000 1 ATOM 432 C CD1 . LEU 56 56 ? A 5.840 -6.813 -5.816 1.000 1 A 85.000 1 ATOM 433 C CD2 . LEU 56 56 ? A 3.623 -5.782 -5.253 1.000 1 A 85.000 1 ATOM 434 N N . ALA 57 57 ? A 7.141 -2.165 -3.057 1.000 1 A 81.790 1 ATOM 435 C CA . ALA 57 57 ? A 7.511 -1.540 -1.789 1.000 1 A 81.790 1 ATOM 436 C C . ALA 57 57 ? A 6.960 -0.120 -1.697 1.000 1 A 81.790 1 ATOM 437 O O . ALA 57 57 ? A 6.785 0.414 -0.599 1.000 1 A 81.790 1 ATOM 438 C CB . ALA 57 57 ? A 9.028 -1.530 -1.623 1.000 1 A 81.790 1 ATOM 439 N N . ASP 58 58 ? A 6.688 0.413 -2.815 1.000 1 A 83.710 1 ATOM 440 C CA . ASP 58 58 ? A 6.263 1.808 -2.885 1.000 1 A 83.710 1 ATOM 441 C C . ASP 58 58 ? A 4.741 1.916 -2.941 1.000 1 A 83.710 1 ATOM 442 O O . ASP 58 58 ? A 4.188 3.015 -2.872 1.000 1 A 83.710 1 ATOM 443 C CB . ASP 58 58 ? A 6.884 2.499 -4.100 1.000 1 A 83.710 1 ATOM 444 C CG . ASP 58 58 ? A 8.323 2.924 -3.869 1.000 1 A 83.710 1 ATOM 445 O OD1 . ASP 58 58 ? A 8.618 3.536 -2.820 1.000 1 A 83.710 1 ATOM 446 O OD2 . ASP 58 58 ? A 9.171 2.648 -4.746 1.000 1 A 83.710 1 ATOM 447 N N . LEU 59 59 ? A 4.044 0.782 -3.042 1.000 1 A 85.870 1 ATOM 448 C CA . LEU 59 59 ? A 2.587 0.754 -3.108 1.000 1 A 85.870 1 ATOM 449 C C . LEU 59 59 ? A 1.978 0.887 -1.717 1.000 1 A 85.870 1 ATOM 450 O O . LEU 59 59 ? A 2.542 0.395 -0.737 1.000 1 A 85.870 1 ATOM 451 C CB . LEU 59 59 ? A 2.105 -0.541 -3.767 1.000 1 A 85.870 1 ATOM 452 C CG . LEU 59 59 ? A 2.380 -0.682 -5.265 1.000 1 A 85.870 1 ATOM 453 C CD1 . LEU 59 59 ? A 1.950 -2.061 -5.755 1.000 1 A 85.870 1 ATOM 454 C CD2 . LEU 59 59 ? A 1.665 0.415 -6.046 1.000 1 A 85.870 1 ATOM 455 N N . ARG 60 60 ? A 0.720 1.600 -1.724 1.000 1 A 84.260 1 ATOM 456 C CA . ARG 60 60 ? A -0.025 1.784 -0.482 1.000 1 A 84.260 1 ATOM 457 C C . ARG 60 60 ? A -1.476 1.344 -0.644 1.000 1 A 84.260 1 ATOM 458 O O . ARG 60 60 ? A -2.017 1.366 -1.751 1.000 1 A 84.260 1 ATOM 459 C CB . ARG 60 60 ? A 0.032 3.245 -0.032 1.000 1 A 84.260 1 ATOM 460 C CG . ARG 60 60 ? A 1.417 3.705 0.396 1.000 1 A 84.260 1 ATOM 461 C CD . ARG 60 60 ? A 1.422 5.169 0.813 1.000 1 A 84.260 1 ATOM 462 N NE . ARG 60 60 ? A 2.760 5.618 1.186 1.000 1 A 84.260 1 ATOM 463 C CZ . ARG 60 60 ? A 3.023 6.727 1.872 1.000 1 A 84.260 1 ATOM 464 N NH1 . ARG 60 60 ? A 2.041 7.524 2.276 1.000 1 A 84.260 1 ATOM 465 N NH2 . ARG 60 60 ? A 4.278 7.041 2.158 1.000 1 A 84.260 1 ATOM 466 N N . GLN 61 61 ? A -2.092 0.867 0.466 1.000 1 A 81.520 1 ATOM 467 C CA . GLN 61 61 ? A -3.507 0.512 0.450 1.000 1 A 81.520 1 ATOM 468 C C . GLN 61 61 ? A -4.381 1.743 0.227 1.000 1 A 81.520 1 ATOM 469 O O . GLN 61 61 ? A -4.036 2.843 0.664 1.000 1 A 81.520 1 ATOM 470 C CB . GLN 61 61 ? A -3.902 -0.183 1.754 1.000 1 A 81.520 1 ATOM 471 C CG . GLN 61 61 ? A -3.458 -1.638 1.834 1.000 1 A 81.520 1 ATOM 472 C CD . GLN 61 61 ? A -3.922 -2.323 3.106 1.000 1 A 81.520 1 ATOM 473 O OE1 . GLN 61 61 ? A -4.277 -1.664 4.088 1.000 1 A 81.520 1 ATOM 474 N NE2 . GLN 61 61 ? A -3.921 -3.652 3.097 1.000 1 A 81.520 1 ATOM 475 N N . ARG 62 62 ? A -5.411 1.502 -0.678 1.000 1 A 76.130 1 ATOM 476 C CA . ARG 62 62 ? A -6.407 2.524 -0.984 1.000 1 A 76.130 1 ATOM 477 C C . ARG 62 62 ? A -7.109 3.001 0.283 1.000 1 A 76.130 1 ATOM 478 O O . ARG 62 62 ? A -7.482 2.191 1.134 1.000 1 A 76.130 1 ATOM 479 C CB . ARG 62 62 ? A -7.435 1.990 -1.984 1.000 1 A 76.130 1 ATOM 480 C CG . ARG 62 62 ? A -7.122 2.333 -3.432 1.000 1 A 76.130 1 ATOM 481 C CD . ARG 62 62 ? A -8.389 2.499 -4.258 1.000 1 A 76.130 1 ATOM 482 N NE . ARG 62 62 ? A -8.909 1.212 -4.712 1.000 1 A 76.130 1 ATOM 483 C CZ . ARG 62 62 ? A -9.701 1.044 -5.768 1.000 1 A 76.130 1 ATOM 484 N NH1 . ARG 62 62 ? A -10.080 2.083 -6.503 1.000 1 A 76.130 1 ATOM 485 N NH2 . ARG 62 62 ? A -10.116 -0.172 -6.092 1.000 1 A 76.130 1 ATOM 486 N N . GLY 63 63 ? A -7.014 4.352 0.624 1.000 1 A 67.280 1 ATOM 487 C CA . GLY 63 63 ? A -7.666 4.856 1.822 1.000 1 A 67.280 1 ATOM 488 C C . GLY 63 63 ? A -6.688 5.263 2.907 1.000 1 A 67.280 1 ATOM 489 O O . GLY 63 63 ? A -7.066 5.394 4.073 1.000 1 A 67.280 1 ATOM 490 N N . TRP 64 64 ? A -5.451 5.260 2.420 1.000 1 A 64.560 1 ATOM 491 C CA . TRP 64 64 ? A -4.387 5.747 3.291 1.000 1 A 64.560 1 ATOM 492 C C . TRP 64 64 ? A -4.566 7.231 3.592 1.000 1 A 64.560 1 ATOM 493 O O . TRP 64 64 ? A -4.211 7.698 4.677 1.000 1 A 64.560 1 ATOM 494 C CB . TRP 64 64 ? A -3.016 5.504 2.653 1.000 1 A 64.560 1 ATOM 495 C CG . TRP 64 64 ? A -1.894 5.401 3.642 1.000 1 A 64.560 1 ATOM 496 C CD1 . TRP 64 64 ? A -1.732 6.134 4.784 1.000 1 A 64.560 1 ATOM 497 C CD2 . TRP 64 64 ? A -0.773 4.515 3.571 1.000 1 A 64.560 1 ATOM 498 N NE1 . TRP 64 64 ? A -0.577 5.756 5.430 1.000 1 A 64.560 1 ATOM 499 C CE2 . TRP 64 64 ? A 0.030 4.765 4.707 1.000 1 A 64.560 1 ATOM 500 C CE3 . TRP 64 64 ? A -0.368 3.532 2.658 1.000 1 A 64.560 1 ATOM 501 C CZ2 . TRP 64 64 ? A 1.214 4.066 4.953 1.000 1 A 64.560 1 ATOM 502 C CZ3 . TRP 64 64 ? A 0.810 2.837 2.905 1.000 1 A 64.560 1 ATOM 503 C CH2 . TRP 64 64 ? A 1.586 3.110 4.044 1.000 1 A 64.560 1 ATOM 504 N N . ASP 65 65 ? A -5.228 8.023 2.672 1.000 1 A 63.720 1 ATOM 505 C CA . ASP 65 65 ? A -5.384 9.471 2.773 1.000 1 A 63.720 1 ATOM 506 C C . ASP 65 65 ? A -6.549 9.835 3.690 1.000 1 A 63.720 1 ATOM 507 O O . ASP 65 65 ? A -6.537 10.890 4.328 1.000 1 A 63.720 1 ATOM 508 C CB . ASP 65 65 ? A -5.593 10.085 1.387 1.000 1 A 63.720 1 ATOM 509 C CG . ASP 65 65 ? A -4.726 11.309 1.145 1.000 1 A 63.720 1 ATOM 510 O OD1 . ASP 65 65 ? A -5.183 12.442 1.409 1.000 1 A 63.720 1 ATOM 511 O OD2 . ASP 65 65 ? A -3.577 11.138 0.682 1.000 1 A 63.720 1 ATOM 512 N N . ASP 66 66 ? A -7.523 8.923 3.852 1.000 1 A 62.990 1 ATOM 513 C CA . ASP 66 66 ? A -8.705 9.172 4.672 1.000 1 A 62.990 1 ATOM 514 C C . ASP 66 66 ? A -8.530 8.599 6.076 1.000 1 A 62.990 1 ATOM 515 O O . ASP 66 66 ? A -9.436 8.690 6.907 1.000 1 A 62.990 1 ATOM 516 C CB . ASP 66 66 ? A -9.951 8.577 4.012 1.000 1 A 62.990 1 ATOM 517 C CG . ASP 66 66 ? A -10.289 9.232 2.684 1.000 1 A 62.990 1 ATOM 518 O OD1 . ASP 66 66 ? A -10.864 10.341 2.680 1.000 1 A 62.990 1 ATOM 519 O OD2 . ASP 66 66 ? A -9.979 8.631 1.632 1.000 1 A 62.990 1 ATOM 520 N N . MET 67 67 ? A -7.306 8.044 6.318 1.000 1 A 60.950 1 ATOM 521 C CA . MET 67 67 ? A -6.994 7.460 7.620 1.000 1 A 60.950 1 ATOM 522 C C . MET 67 67 ? A -6.452 8.519 8.574 1.000 1 A 60.950 1 ATOM 523 O O . MET 67 67 ? A -5.761 9.447 8.151 1.000 1 A 60.950 1 ATOM 524 C CB . MET 67 67 ? A -5.983 6.322 7.471 1.000 1 A 60.950 1 ATOM 525 C CG . MET 67 67 ? A -6.604 4.937 7.546 1.000 1 A 60.950 1 ATOM 526 S SD . MET 67 67 ? A -6.398 4.162 9.197 1.000 1 A 60.950 1 ATOM 527 C CE . MET 67 67 ? A -7.580 2.793 9.057 1.000 1 A 60.950 1 ATOM 528 N N . ASP 68 68 ? A -7.281 8.850 9.597 1.000 1 A 65.360 1 ATOM 529 C CA . ASP 68 68 ? A -6.800 9.649 10.721 1.000 1 A 65.360 1 ATOM 530 C C . ASP 68 68 ? A -5.300 9.459 10.928 1.000 1 A 65.360 1 ATOM 531 O O . ASP 68 68 ? A -4.812 8.327 10.970 1.000 1 A 65.360 1 ATOM 532 C CB . ASP 68 68 ? A -7.558 9.287 11.999 1.000 1 A 65.360 1 ATOM 533 C CG . ASP 68 68 ? A -7.336 10.284 13.123 1.000 1 A 65.360 1 ATOM 534 O OD1 . ASP 68 68 ? A -6.622 9.957 14.096 1.000 1 A 65.360 1 ATOM 535 O OD2 . ASP 68 68 ? A -7.881 11.405 13.037 1.000 1 A 65.360 1 ATOM 536 N N . PRO 69 69 ? A -4.514 10.540 10.671 1.000 1 A 64.290 1 ATOM 537 C CA . PRO 69 69 ? A -3.056 10.552 10.816 1.000 1 A 64.290 1 ATOM 538 C C . PRO 69 69 ? A -2.572 9.695 11.983 1.000 1 A 64.290 1 ATOM 539 O O . PRO 69 69 ? A -1.516 9.064 11.894 1.000 1 A 64.290 1 ATOM 540 C CB . PRO 69 69 ? A -2.738 12.030 11.055 1.000 1 A 64.290 1 ATOM 541 C CG . PRO 69 69 ? A -3.933 12.766 10.543 1.000 1 A 64.290 1 ATOM 542 C CD . PRO 69 69 ? A -5.125 11.857 10.626 1.000 1 A 64.290 1 ATOM 543 N N . LEU 70 70 ? A -3.346 9.573 13.091 1.000 1 A 65.550 1 ATOM 544 C CA . LEU 70 70 ? A -3.019 8.750 14.250 1.000 1 A 65.550 1 ATOM 545 C C . LEU 70 70 ? A -3.251 7.272 13.951 1.000 1 A 65.550 1 ATOM 546 O O . LEU 70 70 ? A -2.458 6.421 14.359 1.000 1 A 65.550 1 ATOM 547 C CB . LEU 70 70 ? A -3.855 9.174 15.461 1.000 1 A 65.550 1 ATOM 548 C CG . LEU 70 70 ? A -3.472 8.547 16.803 1.000 1 A 65.550 1 ATOM 549 C CD1 . LEU 70 70 ? A -2.015 8.855 17.135 1.000 1 A 65.550 1 ATOM 550 C CD2 . LEU 70 70 ? A -4.395 9.045 17.909 1.000 1 A 65.550 1 ATOM 551 N N . GLU 71 71 ? A -4.154 6.946 13.204 1.000 1 A 64.410 1 ATOM 552 C CA . GLU 71 71 ? A -4.495 5.587 12.795 1.000 1 A 64.410 1 ATOM 553 C C . GLU 71 71 ? A -3.605 5.116 11.649 1.000 1 A 64.410 1 ATOM 554 O O . GLU 71 71 ? A -3.211 3.949 11.601 1.000 1 A 64.410 1 ATOM 555 C CB . GLU 71 71 ? A -5.968 5.502 12.385 1.000 1 A 64.410 1 ATOM 556 C CG . GLU 71 71 ? A -6.578 4.120 12.567 1.000 1 A 64.410 1 ATOM 557 C CD . GLU 71 71 ? A -6.590 3.654 14.014 1.000 1 A 64.410 1 ATOM 558 O OE1 . GLU 71 71 ? A -7.656 3.218 14.503 1.000 1 A 64.410 1 ATOM 559 O OE2 . GLU 71 71 ? A -5.523 3.727 14.665 1.000 1 A 64.410 1 ATOM 560 N N . ALA 72 72 ? A -3.158 5.912 10.681 1.000 1 A 63.600 1 ATOM 561 C CA . ALA 72 72 ? A -2.210 5.666 9.598 1.000 1 A 63.600 1 ATOM 562 C C . ALA 72 72 ? A -0.821 5.352 10.145 1.000 1 A 63.600 1 ATOM 563 O O . ALA 72 72 ? A -0.129 4.470 9.632 1.000 1 A 63.600 1 ATOM 564 C CB . ALA 72 72 ? A -2.150 6.870 8.660 1.000 1 A 63.600 1 ATOM 565 N N . ALA 73 73 ? A -0.447 6.109 11.182 1.000 1 A 63.680 1 ATOM 566 C CA . ALA 73 73 ? A 0.809 5.911 11.900 1.000 1 A 63.680 1 ATOM 567 C C . ALA 73 73 ? A 0.798 4.593 12.670 1.000 1 A 63.680 1 ATOM 568 O O . ALA 73 73 ? A 1.808 3.887 12.719 1.000 1 A 63.680 1 ATOM 569 C CB . ALA 73 73 ? A 1.068 7.077 12.851 1.000 1 A 63.680 1 ATOM 570 N N . ARG 74 74 ? A -0.339 4.216 13.283 1.000 1 A 64.860 1 ATOM 571 C CA . ARG 74 74 ? A -0.557 2.959 13.992 1.000 1 A 64.860 1 ATOM 572 C C . ARG 74 74 ? A -0.502 1.774 13.033 1.000 1 A 64.860 1 ATOM 573 O O . ARG 74 74 ? A 0.049 0.723 13.368 1.000 1 A 64.860 1 ATOM 574 C CB . ARG 74 74 ? A -1.901 2.979 14.723 1.000 1 A 64.860 1 ATOM 575 C CG . ARG 74 74 ? A -1.988 1.996 15.879 1.000 1 A 64.860 1 ATOM 576 C CD . ARG 74 74 ? A -3.233 2.227 16.724 1.000 1 A 64.860 1 ATOM 577 N NE . ARG 74 74 ? A -4.274 1.247 16.431 1.000 1 A 64.860 1 ATOM 578 C CZ . ARG 74 74 ? A -5.580 1.480 16.517 1.000 1 A 64.860 1 ATOM 579 N NH1 . ARG 74 74 ? A -6.034 2.670 16.891 1.000 1 A 64.860 1 ATOM 580 N NH2 . ARG 74 74 ? A -6.441 0.515 16.226 1.000 1 A 64.860 1 ATOM 581 N N . LYS 75 75 ? A -1.065 1.783 11.884 1.000 1 A 61.840 1 ATOM 582 C CA . LYS 75 75 ? A -1.121 0.758 10.847 1.000 1 A 61.840 1 ATOM 583 C C . LYS 75 75 ? A 0.221 0.623 10.134 1.000 1 A 61.840 1 ATOM 584 O O . LYS 75 75 ? A 0.587 -0.467 9.688 1.000 1 A 61.840 1 ATOM 585 C CB . LYS 75 75 ? A -2.222 1.078 9.835 1.000 1 A 61.840 1 ATOM 586 C CG . LYS 75 75 ? A -2.797 -0.146 9.137 1.000 1 A 61.840 1 ATOM 587 C CD . LYS 75 75 ? A -4.134 0.164 8.475 1.000 1 A 61.840 1 ATOM 588 C CE . LYS 75 75 ? A -4.767 -1.085 7.879 1.000 1 A 61.840 1 ATOM 589 N NZ . LYS 75 75 ? A -6.126 -0.808 7.326 1.000 1 A 61.840 1 ATOM 590 N N . ARG 76 76 ? A 1.051 1.837 9.918 1.000 1 A 62.290 1 ATOM 591 C CA . ARG 76 76 ? A 2.422 1.823 9.419 1.000 1 A 62.290 1 ATOM 592 C C . ARG 76 76 ? A 3.348 1.090 10.384 1.000 1 A 62.290 1 ATOM 593 O O . ARG 76 76 ? A 4.348 0.502 9.967 1.000 1 A 62.290 1 ATOM 594 C CB . ARG 76 76 ? A 2.926 3.250 9.191 1.000 1 A 62.290 1 ATOM 595 C CG . ARG 76 76 ? A 2.245 3.967 8.036 1.000 1 A 62.290 1 ATOM 596 C CD . ARG 76 76 ? A 2.931 5.285 7.707 1.000 1 A 62.290 1 ATOM 597 N NE . ARG 76 76 ? A 2.357 5.910 6.519 1.000 1 A 62.290 1 ATOM 598 C CZ . ARG 76 76 ? A 2.655 7.132 6.086 1.000 1 A 62.290 1 ATOM 599 N NH1 . ARG 76 76 ? A 3.530 7.888 6.739 1.000 1 A 62.290 1 ATOM 600 N NH2 . ARG 76 76 ? A 2.073 7.602 4.992 1.000 1 A 62.290 1 ATOM 601 N N . ARG 77 77 ? A 3.008 1.200 11.632 1.000 1 A 58.800 1 ATOM 602 C CA . ARG 77 77 ? A 3.736 0.530 12.704 1.000 1 A 58.800 1 ATOM 603 C C . ARG 77 77 ? A 3.291 -0.921 12.845 1.000 1 A 58.800 1 ATOM 604 O O . ARG 77 77 ? A 4.069 -1.776 13.275 1.000 1 A 58.800 1 ATOM 605 C CB . ARG 77 77 ? A 3.541 1.269 14.030 1.000 1 A 58.800 1 ATOM 606 C CG . ARG 77 77 ? A 4.349 2.552 14.145 1.000 1 A 58.800 1 ATOM 607 C CD . ARG 77 77 ? A 4.599 2.933 15.597 1.000 1 A 58.800 1 ATOM 608 N NE . ARG 77 77 ? A 3.353 3.234 16.298 1.000 1 A 58.800 1 ATOM 609 C CZ . ARG 77 77 ? A 3.277 3.722 17.533 1.000 1 A 58.800 1 ATOM 610 N NH1 . ARG 77 77 ? A 4.378 3.975 18.231 1.000 1 A 58.800 1 ATOM 611 N NH2 . ARG 77 77 ? A 2.091 3.959 18.074 1.000 1 A 58.800 1 ATOM 612 N N . HIS 78 78 ? A 2.049 -1.232 12.443 1.000 1 A 50.390 1 ATOM 613 C CA . HIS 78 78 ? A 1.405 -2.538 12.532 1.000 1 A 50.390 1 ATOM 614 C C . HIS 78 78 ? A 1.646 -3.359 11.270 1.000 1 A 50.390 1 ATOM 615 O O . HIS 78 78 ? A 1.527 -4.586 11.290 1.000 1 A 50.390 1 ATOM 616 C CB . HIS 78 78 ? A -0.097 -2.378 12.775 1.000 1 A 50.390 1 ATOM 617 C CG . HIS 78 78 ? A -0.702 -3.505 13.551 1.000 1 A 50.390 1 ATOM 618 N ND1 . HIS 78 78 ? A -1.324 -4.575 12.946 1.000 1 A 50.390 1 ATOM 619 C CD2 . HIS 78 78 ? A -0.776 -3.727 14.885 1.000 1 A 50.390 1 ATOM 620 C CE1 . HIS 78 78 ? A -1.757 -5.409 13.877 1.000 1 A 50.390 1 ATOM 621 N NE2 . HIS 78 78 ? A -1.437 -4.917 15.062 1.000 1 A 50.390 1 ATOM 622 N N . GLY 79 79 ? A 2.112 -2.842 10.123 1.000 1 A 47.810 1 ATOM 623 C CA . GLY 79 79 ? A 2.668 -3.488 8.945 1.000 1 A 47.810 1 ATOM 624 C C . GLY 79 79 ? A 4.137 -3.835 9.092 1.000 1 A 47.810 1 ATOM 625 O O . GLY 79 79 ? A 4.653 -4.694 8.374 1.000 1 A 47.810 1 ATOM 626 N N . LEU 80 80 ? A 4.832 -3.613 10.282 1.000 1 A 50.930 1 ATOM 627 C CA . LEU 80 80 ? A 6.131 -3.932 10.864 1.000 1 A 50.930 1 ATOM 628 C C . LEU 80 80 ? A 5.967 -4.596 12.227 1.000 1 A 50.930 1 ATOM 629 O O . LEU 80 80 ? A 6.793 -5.421 12.624 1.000 1 A 50.930 1 ATOM 630 C CB . LEU 80 80 ? A 6.983 -2.668 10.998 1.000 1 A 50.930 1 ATOM 631 C CG . LEU 80 80 ? A 8.146 -2.527 10.014 1.000 1 A 50.930 1 ATOM 632 C CD1 . LEU 80 80 ? A 7.737 -1.658 8.830 1.000 1 A 50.930 1 ATOM 633 C CD2 . LEU 80 80 ? A 9.370 -1.945 10.713 1.000 1 A 50.930 1 ATOM 634 N N . GLN 81 81 ? A 4.687 -5.017 12.630 1.000 1 A 38.620 1 ATOM 635 C CA . GLN 81 81 ? A 4.564 -5.737 13.894 1.000 1 A 38.620 1 ATOM 636 C C . GLN 81 81 ? A 3.140 -6.243 14.103 1.000 1 A 38.620 1 ATOM 637 O O . GLN 81 81 ? A 2.194 -5.454 14.136 1.000 1 A 38.620 1 ATOM 638 C CB . GLN 81 81 ? A 4.981 -4.844 15.063 1.000 1 A 38.620 1 ATOM 639 C CG . GLN 81 81 ? A 6.444 -4.991 15.459 1.000 1 A 38.620 1 ATOM 640 C CD . GLN 81 81 ? A 6.816 -4.142 16.660 1.000 1 A 38.620 1 ATOM 641 O OE1 . GLN 81 81 ? A 6.177 -4.221 17.714 1.000 1 A 38.620 1 ATOM 642 N NE2 . GLN 81 81 ? A 7.852 -3.323 16.509 1.000 1 A 38.620 1 ATOM 643 N N . GLY 82 82 ? A 2.520 -7.077 13.307 1.000 1 A 39.380 1 ATOM 644 C CA . GLY 82 82 ? A 1.902 -8.173 14.036 1.000 1 A 39.380 1 ATOM 645 C C . GLY 82 82 ? A 2.105 -8.082 15.536 1.000 1 A 39.380 1 ATOM 646 O O . GLY 82 82 ? A 3.235 -7.938 16.007 1.000 1 A 39.380 1 ATOM 647 N N . GLY 83 83 ? A 1.651 -7.083 16.363 1.000 1 A 40.990 1 ATOM 648 C CA . GLY 83 83 ? A 1.619 -7.673 17.692 1.000 1 A 40.990 1 ATOM 649 C C . GLY 83 83 ? A 1.639 -6.641 18.804 1.000 1 A 40.990 1 ATOM 650 O O . GLY 83 83 ? A 1.668 -6.993 19.985 1.000 1 A 40.990 1 ATOM 651 N N . LYS 84 84 ? A 0.917 -5.501 18.828 1.000 1 A 45.800 1 ATOM 652 C CA . LYS 84 84 ? A 0.877 -4.956 20.182 1.000 1 A 45.800 1 ATOM 653 C C . LYS 84 84 ? A -0.450 -4.251 20.451 1.000 1 A 45.800 1 ATOM 654 O O . LYS 84 84 ? A -0.656 -3.698 21.534 1.000 1 A 45.800 1 ATOM 655 C CB . LYS 84 84 ? A 2.039 -3.988 20.406 1.000 1 A 45.800 1 ATOM 656 C CG . LYS 84 84 ? A 3.396 -4.666 20.521 1.000 1 A 45.800 1 ATOM 657 C CD . LYS 84 84 ? A 4.490 -3.670 20.885 1.000 1 A 45.800 1 ATOM 658 C CE . LYS 84 84 ? A 5.851 -4.345 20.985 1.000 1 A 45.800 1 ATOM 659 N NZ . LYS 84 84 ? A 6.952 -3.350 21.157 1.000 1 A 45.800 1 ATOM 660 N N . LYS 85 85 ? A -1.469 -4.389 19.531 1.000 1 A 47.290 1 ATOM 661 C CA . LYS 85 85 ? A -2.785 -3.885 19.912 1.000 1 A 47.290 1 ATOM 662 C C . LYS 85 85 ? A -3.600 -4.960 20.625 1.000 1 A 47.290 1 ATOM 663 O O . LYS 85 85 ? A -4.693 -4.688 21.126 1.000 1 A 47.290 1 ATOM 664 C CB . LYS 85 85 ? A -3.544 -3.382 18.683 1.000 1 A 47.290 1 ATOM 665 C CG . LYS 85 85 ? A -3.170 -1.968 18.261 1.000 1 A 47.290 1 ATOM 666 C CD . LYS 85 85 ? A -4.259 -1.334 17.406 1.000 1 A 47.290 1 ATOM 667 C CE . LYS 85 85 ? A -3.819 0.013 16.848 1.000 1 A 47.290 1 ATOM 668 N NZ . LYS 85 85 ? A -4.808 0.557 15.870 1.000 1 A 47.290 1 ATOM 669 N N . SER 86 86 ? A -2.984 -6.062 21.102 1.000 1 A 53.940 1 ATOM 670 C CA . SER 86 86 ? A -3.704 -7.148 21.760 1.000 1 A 53.940 1 ATOM 671 C C . SER 86 86 ? A -3.521 -7.097 23.273 1.000 1 A 53.940 1 ATOM 672 O O . SER 86 86 ? A -4.417 -7.485 24.025 1.000 1 A 53.940 1 ATOM 673 C CB . SER 86 86 ? A -3.235 -8.503 21.226 1.000 1 A 53.940 1 ATOM 674 O OG . SER 86 86 ? A -2.931 -9.385 22.293 1.000 1 A 53.940 1 ATOM 675 N N . LYS 87 87 ? A -2.584 -6.128 23.833 1.000 1 A 58.340 1 ATOM 676 C CA . LYS 87 87 ? A -2.372 -6.158 25.277 1.000 1 A 58.340 1 ATOM 677 C C . LYS 87 87 ? A -3.228 -5.108 25.980 1.000 1 A 58.340 1 ATOM 678 O O . LYS 87 87 ? A -3.750 -5.353 27.070 1.000 1 A 58.340 1 ATOM 679 C CB . LYS 87 87 ? A -0.895 -5.937 25.608 1.000 1 A 58.340 1 ATOM 680 C CG . LYS 87 87 ? A -0.139 -7.214 25.944 1.000 1 A 58.340 1 ATOM 681 C CD . LYS 87 87 ? A 1.147 -6.919 26.706 1.000 1 A 58.340 1 ATOM 682 C CE . LYS 87 87 ? A 1.994 -8.172 26.883 1.000 1 A 58.340 1 ATOM 683 N NZ . LYS 87 87 ? A 3.335 -7.857 27.461 1.000 1 A 58.340 1 ATOM 684 N N . LEU 88 88 ? A -3.435 -3.958 25.327 1.000 1 A 61.200 1 ATOM 685 C CA . LEU 88 88 ? A -4.258 -2.906 25.915 1.000 1 A 61.200 1 ATOM 686 C C . LEU 88 88 ? A -5.739 -3.259 25.819 1.000 1 A 61.200 1 ATOM 687 O O . LEU 88 88 ? A -6.503 -3.006 26.753 1.000 1 A 61.200 1 ATOM 688 C CB . LEU 88 88 ? A -3.994 -1.568 25.221 1.000 1 A 61.200 1 ATOM 689 C CG . LEU 88 88 ? A -4.676 -0.342 25.830 1.000 1 A 61.200 1 ATOM 690 C CD1 . LEU 88 88 ? A -4.199 -0.127 27.263 1.000 1 A 61.200 1 ATOM 691 C CD2 . LEU 88 88 ? A -4.410 0.896 24.981 1.000 1 A 61.200 1 ATOM 692 N N . LYS 89 89 ? A -6.183 -3.817 24.716 1.000 1 A 61.430 1 ATOM 693 C CA . LYS 89 89 ? A -7.563 -4.255 24.524 1.000 1 A 61.430 1 ATOM 694 C C . LYS 89 89 ? A -7.887 -5.455 25.409 1.000 1 A 61.430 1 ATOM 695 O O . LYS 89 89 ? A -9.005 -5.577 25.913 1.000 1 A 61.430 1 ATOM 696 C CB . LYS 89 89 ? A -7.815 -4.604 23.056 1.000 1 A 61.430 1 ATOM 697 C CG . LYS 89 89 ? A -8.276 -3.425 22.211 1.000 1 A 61.430 1 ATOM 698 C CD . LYS 89 89 ? A -8.769 -3.878 20.842 1.000 1 A 61.430 1 ATOM 699 C CE . LYS 89 89 ? A -9.225 -2.699 19.993 1.000 1 A 61.430 1 ATOM 700 N NZ . LYS 89 89 ? A -9.568 -3.118 18.602 1.000 1 A 61.430 1 ATOM 701 N N . LYS 90 90 ? A -6.835 -6.343 25.769 1.000 1 A 67.040 1 ATOM 702 C CA . LYS 90 90 ? A -6.947 -7.483 26.674 1.000 1 A 67.040 1 ATOM 703 C C . LYS 90 90 ? A -7.049 -7.024 28.126 1.000 1 A 67.040 1 ATOM 704 O O . LYS 90 90 ? A -7.841 -7.566 28.900 1.000 1 A 67.040 1 ATOM 705 C CB . LYS 90 90 ? A -5.753 -8.423 26.504 1.000 1 A 67.040 1 ATOM 706 C CG . LYS 90 90 ? A -5.935 -9.781 27.165 1.000 1 A 67.040 1 ATOM 707 C CD . LYS 90 90 ? A -4.842 -10.757 26.748 1.000 1 A 67.040 1 ATOM 708 C CE . LYS 90 90 ? A -5.013 -12.111 27.424 1.000 1 A 67.040 1 ATOM 709 N NZ . LYS 90 90 ? A -4.030 -13.113 26.914 1.000 1 A 67.040 1 ATOM 710 N N . MET 91 91 ? A -6.380 -5.970 28.610 1.000 1 A 72.840 1 ATOM 711 C CA . MET 91 91 ? A -6.393 -5.448 29.974 1.000 1 A 72.840 1 ATOM 712 C C . MET 91 91 ? A -7.704 -4.725 30.267 1.000 1 A 72.840 1 ATOM 713 O O . MET 91 91 ? A -8.232 -4.814 31.376 1.000 1 A 72.840 1 ATOM 714 C CB . MET 91 91 ? A -5.212 -4.502 30.199 1.000 1 A 72.840 1 ATOM 715 C CG . MET 91 91 ? A -4.926 -4.218 31.665 1.000 1 A 72.840 1 ATOM 716 S SD . MET 91 91 ? A -3.534 -3.044 31.894 1.000 1 A 72.840 1 ATOM 717 C CE . MET 91 91 ? A -2.127 -4.173 31.694 1.000 1 A 72.840 1 ATOM 718 N N . GLU 92 92 ? A -8.145 -4.001 29.145 1.000 1 A 78.700 1 ATOM 719 C CA . GLU 92 92 ? A -9.416 -3.296 29.282 1.000 1 A 78.700 1 ATOM 720 C C . GLU 92 92 ? A -10.579 -4.275 29.410 1.000 1 A 78.700 1 ATOM 721 O O . GLU 92 92 ? A -11.496 -4.058 30.205 1.000 1 A 78.700 1 ATOM 722 C CB . GLU 92 92 ? A -9.644 -2.361 28.091 1.000 1 A 78.700 1 ATOM 723 C CG . GLU 92 92 ? A -9.487 -0.886 28.429 1.000 1 A 78.700 1 ATOM 724 C CD . GLU 92 92 ? A -9.748 0.032 27.245 1.000 1 A 78.700 1 ATOM 725 O OE1 . GLU 92 92 ? A -10.892 0.518 27.094 1.000 1 A 78.700 1 ATOM 726 O OE2 . GLU 92 92 ? A -8.801 0.266 26.462 1.000 1 A 78.700 1 ATOM 727 N N . MET 93 93 ? A -10.547 -5.405 28.667 1.000 1 A 76.200 1 ATOM 728 C CA . MET 93 93 ? A -11.560 -6.455 28.730 1.000 1 A 76.200 1 ATOM 729 C C . MET 93 93 ? A -11.535 -7.155 30.084 1.000 1 A 76.200 1 ATOM 730 O O . MET 93 93 ? A -12.584 -7.508 30.625 1.000 1 A 76.200 1 ATOM 731 C CB . MET 93 93 ? A -11.348 -7.475 27.610 1.000 1 A 76.200 1 ATOM 732 C CG . MET 93 93 ? A -12.445 -8.524 27.521 1.000 1 A 76.200 1 ATOM 733 S SD . MET 93 93 ? A -12.244 -9.630 26.071 1.000 1 A 76.200 1 ATOM 734 C CE . MET 93 93 ? A -13.481 -8.918 24.951 1.000 1 A 76.200 1 ATOM 735 N N . ARG 94 94 ? A -10.326 -7.339 30.795 1.000 1 A 83.080 1 ATOM 736 C CA . ARG 94 94 ? A -10.182 -7.932 32.120 1.000 1 A 83.080 1 ATOM 737 C C . ARG 94 94 ? A -10.742 -7.010 33.197 1.000 1 A 83.080 1 ATOM 738 O O . ARG 94 94 ? A -11.370 -7.471 34.152 1.000 1 A 83.080 1 ATOM 739 C CB . ARG 94 94 ? A -8.713 -8.247 32.411 1.000 1 A 83.080 1 ATOM 740 C CG . ARG 94 94 ? A -8.183 -9.462 31.667 1.000 1 A 83.080 1 ATOM 741 C CD . ARG 94 94 ? A -6.732 -9.754 32.023 1.000 1 A 83.080 1 ATOM 742 N NE . ARG 94 94 ? A -6.248 -10.963 31.364 1.000 1 A 83.080 1 ATOM 743 C CZ . ARG 94 94 ? A -5.039 -11.489 31.538 1.000 1 A 83.080 1 ATOM 744 N NH1 . ARG 94 94 ? A -4.163 -10.919 32.357 1.000 1 A 83.080 1 ATOM 745 N NH2 . ARG 94 94 ? A -4.702 -12.593 30.888 1.000 1 A 83.080 1 ATOM 746 N N . GLU 95 95 ? A -10.446 -5.704 32.979 1.000 1 A 85.770 1 ATOM 747 C CA . GLU 95 95 ? A -10.938 -4.738 33.957 1.000 1 A 85.770 1 ATOM 748 C C . GLU 95 95 ? A -12.460 -4.635 33.912 1.000 1 A 85.770 1 ATOM 749 O O . GLU 95 95 ? A -13.113 -4.550 34.955 1.000 1 A 85.770 1 ATOM 750 C CB . GLU 95 95 ? A -10.311 -3.363 33.718 1.000 1 A 85.770 1 ATOM 751 C CG . GLU 95 95 ? A -8.851 -3.271 34.140 1.000 1 A 85.770 1 ATOM 752 C CD . GLU 95 95 ? A -8.394 -1.847 34.411 1.000 1 A 85.770 1 ATOM 753 O OE1 . GLU 95 95 ? A -8.397 -1.423 35.589 1.000 1 A 85.770 1 ATOM 754 O OE2 . GLU 95 95 ? A -8.030 -1.149 33.438 1.000 1 A 85.770 1 ATOM 755 N N . LEU 96 96 ? A -13.037 -4.704 32.635 1.000 1 A 83.040 1 ATOM 756 C CA . LEU 96 96 ? A -14.485 -4.661 32.460 1.000 1 A 83.040 1 ATOM 757 C C . LEU 96 96 ? A -15.140 -5.910 33.039 1.000 1 A 83.040 1 ATOM 758 O O . LEU 96 96 ? A -16.199 -5.827 33.666 1.000 1 A 83.040 1 ATOM 759 C CB . LEU 96 96 ? A -14.842 -4.524 30.978 1.000 1 A 83.040 1 ATOM 760 C CG . LEU 96 96 ? A -16.306 -4.217 30.658 1.000 1 A 83.040 1 ATOM 761 C CD1 . LEU 96 96 ? A -16.701 -2.860 31.231 1.000 1 A 83.040 1 ATOM 762 C CD2 . LEU 96 96 ? A -16.545 -4.258 29.153 1.000 1 A 83.040 1 ATOM 763 N N . LYS 97 97 ? A -14.497 -7.084 32.875 1.000 1 A 85.880 1 ATOM 764 C CA . LYS 97 97 ? A -15.001 -8.338 33.427 1.000 1 A 85.880 1 ATOM 765 C C . LYS 97 97 ? A -14.953 -8.325 34.953 1.000 1 A 85.880 1 ATOM 766 O O . LYS 97 97 ? A -15.872 -8.815 35.612 1.000 1 A 85.880 1 ATOM 767 C CB . LYS 97 97 ? A -14.200 -9.523 32.888 1.000 1 A 85.880 1 ATOM 768 C CG . LYS 97 97 ? A -14.695 -10.047 31.548 1.000 1 A 85.880 1 ATOM 769 C CD . LYS 97 97 ? A -13.849 -11.215 31.057 1.000 1 A 85.880 1 ATOM 770 C CE . LYS 97 97 ? A -14.272 -11.667 29.666 1.000 1 A 85.880 1 ATOM 771 N NZ . LYS 97 97 ? A -13.525 -12.884 29.227 1.000 1 A 85.880 1 ATOM 772 N N . LYS 98 98 ? A -13.814 -7.724 35.583 1.000 1 A 88.680 1 ATOM 773 C CA . LYS 98 98 ? A -13.679 -7.608 37.032 1.000 1 A 88.680 1 ATOM 774 C C . LYS 98 98 ? A -14.742 -6.678 37.610 1.000 1 A 88.680 1 ATOM 775 O O . LYS 98 98 ? A -15.308 -6.957 38.670 1.000 1 A 88.680 1 ATOM 776 C CB . LYS 98 98 ? A -12.284 -7.104 37.403 1.000 1 A 88.680 1 ATOM 777 C CG . LYS 98 98 ? A -11.193 -8.158 37.283 1.000 1 A 88.680 1 ATOM 778 C CD . LYS 98 98 ? A -9.838 -7.611 37.713 1.000 1 A 88.680 1 ATOM 779 C CE . LYS 98 98 ? A -8.748 -8.670 37.612 1.000 1 A 88.680 1 ATOM 780 N NZ . LYS 98 98 ? A -7.402 -8.113 37.938 1.000 1 A 88.680 1 ATOM 781 N N . LYS 99 99 ? A -15.051 -5.558 36.871 1.000 1 A 87.110 1 ATOM 782 C CA . LYS 99 99 ? A -16.049 -4.597 37.332 1.000 1 A 87.110 1 ATOM 783 C C . LYS 99 99 ? A -17.449 -5.203 37.306 1.000 1 A 87.110 1 ATOM 784 O O . LYS 99 99 ? A -18.243 -4.984 38.223 1.000 1 A 87.110 1 ATOM 785 C CB . LYS 99 99 ? A -16.010 -3.331 36.475 1.000 1 A 87.110 1 ATOM 786 C CG . LYS 99 99 ? A -16.742 -2.146 37.088 1.000 1 A 87.110 1 ATOM 787 C CD . LYS 99 99 ? A -16.438 -0.854 36.340 1.000 1 A 87.110 1 ATOM 788 C CE . LYS 99 99 ? A -17.290 0.301 36.849 1.000 1 A 87.110 1 ATOM 789 N NZ . LYS 99 99 ? A -16.954 1.583 36.161 1.000 1 A 87.110 1 ATOM 790 N N . LYS 100 100 ? A -17.747 -5.961 36.231 1.000 1 A 88.000 1 ATOM 791 C CA . LYS 100 100 ? A -19.050 -6.610 36.117 1.000 1 A 88.000 1 ATOM 792 C C . LYS 100 100 ? A -19.228 -7.677 37.193 1.000 1 A 88.000 1 ATOM 793 O O . LYS 100 100 ? A -20.318 -7.831 37.747 1.000 1 A 88.000 1 ATOM 794 C CB . LYS 100 100 ? A -19.221 -7.231 34.730 1.000 1 A 88.000 1 ATOM 795 C CG . LYS 100 100 ? A -19.422 -6.213 33.617 1.000 1 A 88.000 1 ATOM 796 C CD . LYS 100 100 ? A -19.735 -6.892 32.289 1.000 1 A 88.000 1 ATOM 797 C CE . LYS 100 100 ? A -20.093 -5.876 31.212 1.000 1 A 88.000 1 ATOM 798 N NZ . LYS 100 100 ? A -20.442 -6.539 29.920 1.000 1 A 88.000 1 ATOM 799 N N . ALA 101 101 ? A -18.148 -8.503 37.543 1.000 1 A 85.660 1 ATOM 800 C CA . ALA 101 101 ? A -18.175 -9.548 38.564 1.000 1 A 85.660 1 ATOM 801 C C . ALA 101 101 ? A -18.355 -8.950 39.956 1.000 1 A 85.660 1 ATOM 802 O O . ALA 101 101 ? A -19.077 -9.505 40.788 1.000 1 A 85.660 1 ATOM 803 C CB . ALA 101 101 ? A -16.897 -10.381 38.507 1.000 1 A 85.660 1 ATOM 804 N N . LEU 102 102 ? A -17.756 -7.803 40.190 1.000 1 A 84.280 1 ATOM 805 C CA . LEU 102 102 ? A -17.844 -7.147 41.491 1.000 1 A 84.280 1 ATOM 806 C C . LEU 102 102 ? A -19.233 -6.555 41.707 1.000 1 A 84.280 1 ATOM 807 O O . LEU 102 102 ? A -19.767 -6.605 42.818 1.000 1 A 84.280 1 ATOM 808 C CB . LEU 102 102 ? A -16.784 -6.049 41.611 1.000 1 A 84.280 1 ATOM 809 C CG . LEU 102 102 ? A -16.656 -5.376 42.978 1.000 1 A 84.280 1 ATOM 810 C CD1 . LEU 102 102 ? A -16.192 -6.385 44.024 1.000 1 A 84.280 1 ATOM 811 C CD2 . LEU 102 102 ? A -15.696 -4.194 42.905 1.000 1 A 84.280 1 ATOM 812 N N . LYS 103 103 ? A -19.775 -5.928 40.617 1.000 1 A 82.940 1 ATOM 813 C CA . LYS 103 103 ? A -21.125 -5.375 40.679 1.000 1 A 82.940 1 ATOM 814 C C . LYS 103 103 ? A -22.156 -6.469 40.944 1.000 1 A 82.940 1 ATOM 815 O O . LYS 103 103 ? A -23.106 -6.264 41.701 1.000 1 A 82.940 1 ATOM 816 C CB . LYS 103 103 ? A -21.464 -4.639 39.382 1.000 1 A 82.940 1 ATOM 817 C CG . LYS 103 103 ? A -22.752 -3.831 39.447 1.000 1 A 82.940 1 ATOM 818 C CD . LYS 103 103 ? A -22.928 -2.960 38.210 1.000 1 A 82.940 1 ATOM 819 C CE . LYS 103 103 ? A -24.205 -2.133 38.284 1.000 1 A 82.940 1 ATOM 820 N NZ . LYS 103 103 ? A -24.391 -1.291 37.065 1.000 1 A 82.940 1 ATOM 821 N N . LYS 104 104 ? A -22.032 -7.676 40.247 1.000 1 A 81.490 1 ATOM 822 C CA . LYS 104 104 ? A -22.909 -8.823 40.466 1.000 1 A 81.490 1 ATOM 823 C C . LYS 104 104 ? A -22.814 -9.321 41.905 1.000 1 A 81.490 1 ATOM 824 O O . LYS 104 104 ? A -23.829 -9.648 42.523 1.000 1 A 81.490 1 ATOM 825 C CB . LYS 104 104 ? A -22.567 -9.954 39.495 1.000 1 A 81.490 1 ATOM 826 C CG . LYS 104 104 ? A -23.565 -11.102 39.506 1.000 1 A 81.490 1 ATOM 827 C CD . LYS 104 104 ? A -23.245 -12.131 38.429 1.000 1 A 81.490 1 ATOM 828 C CE . LYS 104 104 ? A -24.225 -13.296 38.459 1.000 1 A 81.490 1 ATOM 829 N NZ . LYS 104 104 ? A -23.907 -14.314 37.414 1.000 1 A 81.490 1 ATOM 830 N N . GLN 105 105 ? A -21.583 -9.436 42.541 1.000 1 A 77.780 1 ATOM 831 C CA . GLN 105 105 ? A -21.359 -9.867 43.917 1.000 1 A 77.780 1 ATOM 832 C C . GLN 105 105 ? A -21.964 -8.876 44.909 1.000 1 A 77.780 1 ATOM 833 O O . GLN 105 105 ? A -22.503 -9.276 45.943 1.000 1 A 77.780 1 ATOM 834 C CB . GLN 105 105 ? A -19.864 -10.037 44.190 1.000 1 A 77.780 1 ATOM 835 C CG . GLN 105 105 ? A -19.314 -11.394 43.775 1.000 1 A 77.780 1 ATOM 836 C CD . GLN 105 105 ? A -17.867 -11.592 44.187 1.000 1 A 77.780 1 ATOM 837 O OE1 . GLN 105 105 ? A -17.101 -10.629 44.294 1.000 1 A 77.780 1 ATOM 838 N NE2 . GLN 105 105 ? A -17.482 -12.842 44.419 1.000 1 A 77.780 1 ATOM 839 N N . ALA 106 106 ? A -21.838 -7.591 44.623 1.000 1 A 79.070 1 ATOM 840 C CA . ALA 106 106 ? A -22.398 -6.542 45.471 1.000 1 A 79.070 1 ATOM 841 C C . ALA 106 106 ? A -23.924 -6.569 45.443 1.000 1 A 79.070 1 ATOM 842 O O . ALA 106 106 ? A -24.575 -6.266 46.445 1.000 1 A 79.070 1 ATOM 843 C CB . ALA 106 106 ? A -21.885 -5.173 45.032 1.000 1 A 79.070 1 ATOM 844 N N . ARG 107 107 ? A -24.444 -6.829 44.284 1.000 1 A 70.370 1 ATOM 845 C CA . ARG 107 107 ? A -25.888 -6.964 44.121 1.000 1 A 70.370 1 ATOM 846 C C . ARG 107 107 ? A -26.418 -8.158 44.908 1.000 1 A 70.370 1 ATOM 847 O O . ARG 107 107 ? A -27.515 -8.101 45.468 1.000 1 A 70.370 1 ATOM 848 C CB . ARG 107 107 ? A -26.252 -7.107 42.642 1.000 1 A 70.370 1 ATOM 849 C CG . ARG 107 107 ? A -26.416 -5.781 41.916 1.000 1 A 70.370 1 ATOM 850 C CD . ARG 107 107 ? A -27.081 -5.960 40.559 1.000 1 A 70.370 1 ATOM 851 N NE . ARG 107 107 ? A -27.228 -4.687 39.859 1.000 1 A 70.370 1 ATOM 852 C CZ . ARG 107 107 ? A -27.715 -4.550 38.629 1.000 1 A 70.370 1 ATOM 853 N NH1 . ARG 107 107 ? A -28.113 -5.610 37.935 1.000 1 A 70.370 1 ATOM 854 N NH2 . ARG 107 107 ? A -27.805 -3.344 38.087 1.000 1 A 70.370 1 ATOM 855 N N . LEU 108 108 ? A -25.719 -9.277 44.985 1.000 1 A 69.180 1 ATOM 856 C CA . LEU 108 108 ? A -26.066 -10.489 45.720 1.000 1 A 69.180 1 ATOM 857 C C . LEU 108 108 ? A -25.957 -10.262 47.224 1.000 1 A 69.180 1 ATOM 858 O O . LEU 108 108 ? A -26.716 -10.846 48.000 1.000 1 A 69.180 1 ATOM 859 C CB . LEU 108 108 ? A -25.159 -11.649 45.300 1.000 1 A 69.180 1 ATOM 860 C CG . LEU 108 108 ? A -25.552 -13.036 45.811 1.000 1 A 69.180 1 ATOM 861 C CD1 . LEU 108 108 ? A -26.956 -13.397 45.337 1.000 1 A 69.180 1 ATOM 862 C CD2 . LEU 108 108 ? A -24.541 -14.081 45.352 1.000 1 A 69.180 1 ATOM 863 N N . GLN 109 109 ? A -25.027 -9.384 47.714 1.000 1 A 66.970 1 ATOM 864 C CA . GLN 109 109 ? A -24.730 -9.102 49.115 1.000 1 A 66.970 1 ATOM 865 C C . GLN 109 109 ? A -25.569 -7.938 49.632 1.000 1 A 66.970 1 ATOM 866 O O . GLN 109 109 ? A -25.650 -7.713 50.842 1.000 1 A 66.970 1 ATOM 867 C CB . GLN 109 109 ? A -23.242 -8.799 49.298 1.000 1 A 66.970 1 ATOM 868 C CG . GLN 109 109 ? A -22.353 -10.035 49.260 1.000 1 A 66.970 1 ATOM 869 C CD . GLN 109 109 ? A -20.899 -9.722 49.560 1.000 1 A 66.970 1 ATOM 870 O OE1 . GLN 109 109 ? A -20.566 -8.617 50.001 1.000 1 A 66.970 1 ATOM 871 N NE2 . GLN 109 109 ? A -20.022 -10.692 49.322 1.000 1 A 66.970 1 ATOM 872 N N . SER 110 110 ? A -26.202 -7.192 48.587 1.000 1 A 60.620 1 ATOM 873 C CA . SER 110 110 ? A -27.098 -6.115 48.995 1.000 1 A 60.620 1 ATOM 874 C C . SER 110 110 ? A -28.429 -6.665 49.498 1.000 1 A 60.620 1 ATOM 875 O O . SER 110 110 ? A -28.998 -7.577 48.895 1.000 1 A 60.620 1 ATOM 876 C CB . SER 110 110 ? A -27.341 -5.150 47.835 1.000 1 A 60.620 1 ATOM 877 O OG . SER 110 110 ? A -27.983 -3.970 48.287 1.000 1 A 60.620 1 ATOM 878 N N . PRO 111 111 ? A -28.708 -6.243 50.773 1.000 1 A 62.760 1 ATOM 879 C CA . PRO 111 111 ? A -29.900 -6.612 51.539 1.000 1 A 62.760 1 ATOM 880 C C . PRO 111 111 ? A -31.198 -6.241 50.825 1.000 1 A 62.760 1 ATOM 881 O O . PRO 111 111 ? A -32.270 -6.730 51.191 1.000 1 A 62.760 1 ATOM 882 C CB . PRO 111 111 ? A -29.745 -5.816 52.838 1.000 1 A 62.760 1 ATOM 883 C CG . PRO 111 111 ? A -28.698 -4.793 52.536 1.000 1 A 62.760 1 ATOM 884 C CD . PRO 111 111 ? A -27.958 -5.218 51.300 1.000 1 A 62.760 1 ATOM 885 N N . ALA 112 112 ? A -31.125 -5.713 49.433 1.000 1 A 61.820 1 ATOM 886 C CA . ALA 112 112 ? A -32.256 -5.182 48.676 1.000 1 A 61.820 1 ATOM 887 C C . ALA 112 112 ? A -32.483 -5.982 47.397 1.000 1 A 61.820 1 ATOM 888 O O . ALA 112 112 ? A -33.412 -5.699 46.637 1.000 1 A 61.820 1 ATOM 889 C CB . ALA 112 112 ? A -32.029 -3.709 48.345 1.000 1 A 61.820 1 ATOM 890 N N . PHE 113 113 ? A -31.910 -7.313 47.197 1.000 1 A 53.520 1 ATOM 891 C CA . PHE 113 113 ? A -32.236 -8.155 46.052 1.000 1 A 53.520 1 ATOM 892 C C . PHE 113 113 ? A -33.062 -9.360 46.484 1.000 1 A 53.520 1 ATOM 893 O O . PHE 113 113 ? A -32.627 -10.148 47.327 1.000 1 A 53.520 1 ATOM 894 C CB . PHE 113 113 ? A -30.959 -8.620 45.345 1.000 1 A 53.520 1 ATOM 895 C CG . PHE 113 113 ? A -30.888 -8.221 43.896 1.000 1 A 53.520 1 ATOM 896 C CD1 . PHE 113 113 ? A -31.352 -9.074 42.902 1.000 1 A 53.520 1 ATOM 897 C CD2 . PHE 113 113 ? A -30.356 -6.992 43.527 1.000 1 A 53.520 1 ATOM 898 C CE1 . PHE 113 113 ? A -31.288 -8.707 41.560 1.000 1 A 53.520 1 ATOM 899 C CE2 . PHE 113 113 ? A -30.288 -6.619 42.188 1.000 1 A 53.520 1 ATOM 900 C CZ . PHE 113 113 ? A -30.753 -7.478 41.206 1.000 1 A 53.520 1 ATOM 901 N N . PRO 114 114 ? A -34.455 -9.336 46.547 1.000 1 A 53.690 1 ATOM 902 C CA . PRO 114 114 ? A -35.274 -10.537 46.726 1.000 1 A 53.690 1 ATOM 903 C C . PRO 114 114 ? A -34.955 -11.626 45.705 1.000 1 A 53.690 1 ATOM 904 O O . PRO 114 114 ? A -34.710 -11.327 44.533 1.000 1 A 53.690 1 ATOM 905 C CB . PRO 114 114 ? A -36.703 -10.019 46.543 1.000 1 A 53.690 1 ATOM 906 C CG . PRO 114 114 ? A -36.542 -8.601 46.099 1.000 1 A 53.690 1 ATOM 907 C CD . PRO 114 114 ? A -35.079 -8.328 45.897 1.000 1 A 53.690 1 ATOM 908 N N . LEU 115 115 ? A -33.985 -12.633 45.984 1.000 1 A 55.430 1 ATOM 909 C CA . LEU 115 115 ? A -33.829 -13.886 45.252 1.000 1 A 55.430 1 ATOM 910 C C . LEU 115 115 ? A -35.140 -14.294 44.588 1.000 1 A 55.430 1 ATOM 911 O O . LEU 115 115 ? A -36.179 -14.365 45.248 1.000 1 A 55.430 1 ATOM 912 C CB . LEU 115 115 ? A -33.350 -14.998 46.189 1.000 1 A 55.430 1 ATOM 913 C CG . LEU 115 115 ? A -31.896 -14.912 46.656 1.000 1 A 55.430 1 ATOM 914 C CD1 . LEU 115 115 ? A -31.718 -15.656 47.975 1.000 1 A 55.430 1 ATOM 915 C CD2 . LEU 115 115 ? A -30.959 -15.471 45.591 1.000 1 A 55.430 1 ATOM 916 N N . ARG 116 116 ? A -35.645 -13.557 43.424 1.000 1 A 56.760 1 ATOM 917 C CA . ARG 116 116 ? A -36.731 -14.137 42.640 1.000 1 A 56.760 1 ATOM 918 C C . ARG 116 116 ? A -36.656 -15.660 42.644 1.000 1 A 56.760 1 ATOM 919 O O . ARG 116 116 ? A -35.613 -16.237 42.330 1.000 1 A 56.760 1 ATOM 920 C CB . ARG 116 116 ? A -36.696 -13.615 41.202 1.000 1 A 56.760 1 ATOM 921 C CG . ARG 116 116 ? A -37.663 -12.472 40.938 1.000 1 A 56.760 1 ATOM 922 C CD . ARG 116 116 ? A -37.596 -11.999 39.493 1.000 1 A 56.760 1 ATOM 923 N NE . ARG 116 116 ? A -38.257 -10.709 39.317 1.000 1 A 56.760 1 ATOM 924 C CZ . ARG 116 116 ? A -38.863 -10.314 38.200 1.000 1 A 56.760 1 ATOM 925 N NH1 . ARG 116 116 ? A -38.903 -11.105 37.134 1.000 1 A 56.760 1 ATOM 926 N NH2 . ARG 116 116 ? A -39.433 -9.119 38.149 1.000 1 A 56.760 1 ATOM 927 N N . LYS 117 117 ? A -36.988 -16.298 43.779 1.000 1 A 52.420 1 ATOM 928 C CA . LYS 117 117 ? A -37.397 -17.692 43.924 1.000 1 A 52.420 1 ATOM 929 C C . LYS 117 117 ? A -37.943 -18.245 42.611 1.000 1 A 52.420 1 ATOM 930 O O . LYS 117 117 ? A -38.856 -17.666 42.019 1.000 1 A 52.420 1 ATOM 931 C CB . LYS 117 117 ? A -38.447 -17.832 45.028 1.000 1 A 52.420 1 ATOM 932 C CG . LYS 117 117 ? A -37.890 -17.679 46.435 1.000 1 A 52.420 1 ATOM 933 C CD . LYS 117 117 ? A -38.859 -18.215 47.481 1.000 1 A 52.420 1 ATOM 934 C CE . LYS 117 117 ? A -38.390 -17.897 48.894 1.000 1 A 52.420 1 ATOM 935 N NZ . LYS 117 117 ? A -39.425 -18.246 49.913 1.000 1 A 52.420 1 ATOM 936 N N . LEU 118 118 ? A -37.063 -18.542 41.624 1.000 1 A 51.160 1 ATOM 937 C CA . LEU 118 118 ? A -37.459 -19.470 40.571 1.000 1 A 51.160 1 ATOM 938 C C . LEU 118 118 ? A -38.376 -20.557 41.120 1.000 1 A 51.160 1 ATOM 939 O O . LEU 118 118 ? A -38.013 -21.264 42.063 1.000 1 A 51.160 1 ATOM 940 C CB . LEU 118 118 ? A -36.225 -20.105 39.924 1.000 1 A 51.160 1 ATOM 941 C CG . LEU 118 118 ? A -36.195 -20.126 38.395 1.000 1 A 51.160 1 ATOM 942 C CD1 . LEU 118 118 ? A -35.606 -18.825 37.859 1.000 1 A 51.160 1 ATOM 943 C CD2 . LEU 118 118 ? A -35.401 -21.326 37.892 1.000 1 A 51.160 1 ATOM 944 N N . ARG 119 119 ? A -39.625 -20.205 41.438 1.000 1 A 54.090 1 ATOM 945 C CA . ARG 119 119 ? A -40.696 -21.191 41.541 1.000 1 A 54.090 1 ATOM 946 C C . ARG 119 119 ? A -40.621 -22.201 40.401 1.000 1 A 54.090 1 ATOM 947 O O . ARG 119 119 ? A -40.526 -21.820 39.232 1.000 1 A 54.090 1 ATOM 948 C CB . ARG 119 119 ? A -42.063 -20.503 41.542 1.000 1 A 54.090 1 ATOM 949 C CG . ARG 119 119 ? A -42.797 -20.594 42.871 1.000 1 A 54.090 1 ATOM 950 C CD . ARG 119 119 ? A -44.128 -19.856 42.831 1.000 1 A 54.090 1 ATOM 951 N NE . ARG 119 119 ? A -45.145 -20.536 43.628 1.000 1 A 54.090 1 ATOM 952 C CZ . ARG 119 119 ? A -46.445 -20.261 43.592 1.000 1 A 54.090 1 ATOM 953 N NH1 . ARG 119 119 ? A -46.915 -19.311 42.792 1.000 1 A 54.090 1 ATOM 954 N NH2 . ARG 119 119 ? A -47.283 -20.942 44.360 1.000 1 A 54.090 1 ATOM 955 N N . ARG 120 120 ? A -39.755 -23.255 40.549 1.000 1 A 47.850 1 ATOM 956 C CA . ARG 120 120 ? A -39.815 -24.557 39.893 1.000 1 A 47.850 1 ATOM 957 C C . ARG 120 120 ? A -41.257 -25.031 39.747 1.000 1 A 47.850 1 ATOM 958 O O . ARG 120 120 ? A -42.006 -25.068 40.725 1.000 1 A 47.850 1 ATOM 959 C CB . ARG 120 120 ? A -39.001 -25.591 40.675 1.000 1 A 47.850 1 ATOM 960 C CG . ARG 120 120 ? A -37.529 -25.632 40.295 1.000 1 A 47.850 1 ATOM 961 C CD . ARG 120 120 ? A -36.832 -26.856 40.870 1.000 1 A 47.850 1 ATOM 962 N NE . ARG 120 120 ? A -35.381 -26.769 40.724 1.000 1 A 47.850 1 ATOM 963 C CZ . ARG 120 120 ? A -34.521 -27.694 41.140 1.000 1 A 47.850 1 ATOM 964 N NH1 . ARG 120 120 ? A -34.950 -28.799 41.738 1.000 1 A 47.850 1 ATOM 965 N NH2 . ARG 120 120 ? A -33.221 -27.513 40.956 1.000 1 A 47.850 1 loop_ _atom_type.symbol C N O S loop_ _ma_entry_associated_files.id _ma_entry_associated_files.entry_id _ma_entry_associated_files.file_url _ma_entry_associated_files.file_type _ma_entry_associated_files.file_format _ma_entry_associated_files.file_content _ma_entry_associated_files.details 1 ma-coffe-slac-c98861_g1_i1 https://modelarchive.org/api/projects/ma-coffe-slac-c98861_g1_i1?type=materials_procedures__accompanying_data_file_name archive zip 'archive with multiple files' . loop_ _ma_associated_archive_file_details.id _ma_associated_archive_file_details.archive_file_id _ma_associated_archive_file_details.file_path _ma_associated_archive_file_details.file_format _ma_associated_archive_file_details.file_content _ma_associated_archive_file_details.description 1 1 ma-coffe-slac-c98861_g1_i1_predicted_aligned_error_v1.cif cif 'local pairwise QA scores' 'Predicted aligned error' loop_ _ma_qa_metric.id _ma_qa_metric.name _ma_qa_metric.description _ma_qa_metric.type _ma_qa_metric.mode _ma_qa_metric.type_other_details _ma_qa_metric.software_group_id 1 pLDDT 'Predicted accuracy according to the CA-only lDDT in [0,100]' pLDDT global . . 2 pTM 'Predicted accuracy according to the TM-score score in [0,1]' pTM global . . 3 pLDDT 'Predicted accuracy according to the CA-only lDDT in [0,100]' pLDDT local . . 4 PAE 'Predicted aligned error (in Angstroms)' PAE local-pairwise . . loop_ _ma_qa_metric_global.ordinal_id _ma_qa_metric_global.model_id _ma_qa_metric_global.metric_id _ma_qa_metric_global.metric_value 1 1 1 73.693 2 1 2 0.460 loop_ _ma_qa_metric_local.ordinal_id _ma_qa_metric_local.model_id _ma_qa_metric_local.label_asym_id _ma_qa_metric_local.label_seq_id _ma_qa_metric_local.label_comp_id _ma_qa_metric_local.metric_id _ma_qa_metric_local.metric_value 1 1 A 1 PRO 3 39.380 2 1 A 2 LYS 3 42.440 3 1 A 3 LYS 3 44.870 4 1 A 4 ARG 3 54.070 5 1 A 5 GLY 3 49.630 6 1 A 6 GLY 3 50.840 7 1 A 7 ASN 3 56.040 8 1 A 8 PHE 3 64.330 9 1 A 9 ASN 3 76.050 10 1 A 10 TRP 3 83.520 11 1 A 11 LYS 3 86.670 12 1 A 12 SER 3 89.250 13 1 A 13 GLY 3 89.000 14 1 A 14 ASP 3 87.400 15 1 A 15 PRO 3 89.120 16 1 A 16 CYS 3 89.080 17 1 A 17 GLN 3 89.670 18 1 A 18 ALA 3 90.160 19 1 A 19 ILE 3 89.280 20 1 A 20 TRP 3 88.870 21 1 A 21 SER 3 85.610 22 1 A 22 GLU 3 84.070 23 1 A 23 LYS 3 84.860 24 1 A 24 GLY 3 85.440 25 1 A 25 LYS 3 86.030 26 1 A 26 TYR 3 86.790 27 1 A 27 TYR 3 89.170 28 1 A 28 ASP 3 89.880 29 1 A 29 ALA 3 91.790 30 1 A 30 VAL 3 91.530 31 1 A 31 VAL 3 92.000 32 1 A 32 ASP 3 91.980 33 1 A 33 MET 3 90.780 34 1 A 34 ILE 3 89.910 35 1 A 35 GLY 3 87.670 36 1 A 36 ASP 3 84.890 37 1 A 37 ASP 3 82.380 38 1 A 38 GLY 3 78.680 39 1 A 39 ASP 3 83.480 40 1 A 40 THR 3 89.750 41 1 A 41 CYS 3 90.400 42 1 A 42 THR 3 92.950 43 1 A 43 VAL 3 93.130 44 1 A 44 THR 3 93.460 45 1 A 45 PHE 3 92.300 46 1 A 46 ASP 3 87.750 47 1 A 47 GLY 3 83.970 48 1 A 48 TYR 3 83.680 49 1 A 49 SER 3 83.940 50 1 A 50 THR 3 86.900 51 1 A 51 THR 3 91.450 52 1 A 52 GLU 3 92.000 53 1 A 53 VAL 3 91.480 54 1 A 54 CYS 3 89.560 55 1 A 55 LYS 3 87.570 56 1 A 56 LEU 3 85.000 57 1 A 57 ALA 3 81.790 58 1 A 58 ASP 3 83.710 59 1 A 59 LEU 3 85.870 60 1 A 60 ARG 3 84.260 61 1 A 61 GLN 3 81.520 62 1 A 62 ARG 3 76.130 63 1 A 63 GLY 3 67.280 64 1 A 64 TRP 3 64.560 65 1 A 65 ASP 3 63.720 66 1 A 66 ASP 3 62.990 67 1 A 67 MET 3 60.950 68 1 A 68 ASP 3 65.360 69 1 A 69 PRO 3 64.290 70 1 A 70 LEU 3 65.550 71 1 A 71 GLU 3 64.410 72 1 A 72 ALA 3 63.600 73 1 A 73 ALA 3 63.680 74 1 A 74 ARG 3 64.860 75 1 A 75 LYS 3 61.840 76 1 A 76 ARG 3 62.290 77 1 A 77 ARG 3 58.800 78 1 A 78 HIS 3 50.390 79 1 A 79 GLY 3 47.810 80 1 A 80 LEU 3 50.930 81 1 A 81 GLN 3 38.620 82 1 A 82 GLY 3 39.380 83 1 A 83 GLY 3 40.990 84 1 A 84 LYS 3 45.800 85 1 A 85 LYS 3 47.290 86 1 A 86 SER 3 53.940 87 1 A 87 LYS 3 58.340 88 1 A 88 LEU 3 61.200 89 1 A 89 LYS 3 61.430 90 1 A 90 LYS 3 67.040 91 1 A 91 MET 3 72.840 92 1 A 92 GLU 3 78.700 93 1 A 93 MET 3 76.200 94 1 A 94 ARG 3 83.080 95 1 A 95 GLU 3 85.770 96 1 A 96 LEU 3 83.040 97 1 A 97 LYS 3 85.880 98 1 A 98 LYS 3 88.680 99 1 A 99 LYS 3 87.110 100 1 A 100 LYS 3 88.000 101 1 A 101 ALA 3 85.660 102 1 A 102 LEU 3 84.280 103 1 A 103 LYS 3 82.940 104 1 A 104 LYS 3 81.490 105 1 A 105 GLN 3 77.780 106 1 A 106 ALA 3 79.070 107 1 A 107 ARG 3 70.370 108 1 A 108 LEU 3 69.180 109 1 A 109 GLN 3 66.970 110 1 A 110 SER 3 60.620 111 1 A 111 PRO 3 62.760 112 1 A 112 ALA 3 61.820 113 1 A 113 PHE 3 53.520 114 1 A 114 PRO 3 53.690 115 1 A 115 LEU 3 55.430 116 1 A 116 ARG 3 56.760 117 1 A 117 LYS 3 52.420 118 1 A 118 LEU 3 51.160 119 1 A 119 ARG 3 54.090 120 1 A 120 ARG 3 47.850 _database_2.database_id ModelArchive _database_2.database_code ma-coffe-slac-c98861_g1_i1 _database_2.pdbx_DOI 10.5452/ma-coffe-slac-c98861_g1_i1 _pdbx_database_status.entry_id 'ma-coffe-slac-c98861_g1_i1' _pdbx_database_status.date_coordinates 2022-08-30:12:58 _pdbx_database_status.status_code REL loop_ _pdbx_contact_author.id _pdbx_contact_author.name_salutation _pdbx_contact_author.name_first _pdbx_contact_author.name_last _pdbx_contact_author.name_mi _pdbx_contact_author.email _pdbx_contact_author.address_1 _pdbx_contact_author.address_2 _pdbx_contact_author.address_3 6 Prof. Detlev Arendt . arendt@embl.de 'EMBL Heidelberg' 'Centre for Organismal Studies (COS), University of Heidelberg' . loop_ _pdbx_audit_revision_history.ordinal _pdbx_audit_revision_history.data_content_type _pdbx_audit_revision_history.major_revision _pdbx_audit_revision_history.minor_revision _pdbx_audit_revision_history.revision_date 1 'Structure model' 1 0 2022-08-31 2 'Structure model' 1 1 2023-07-20 3 'Structure model' 1 2 2024-02-16 loop_ _pdbx_audit_revision_details.ordinal _pdbx_audit_revision_details.revision_ordinal _pdbx_audit_revision_details.data_content_type _pdbx_audit_revision_details.provider _pdbx_audit_revision_details.type _pdbx_audit_revision_details.description 1 1 'Structure model' repository 'Initial release' ? loop_ _pdbx_audit_revision_group.ordinal _pdbx_audit_revision_group.revision_ordinal _pdbx_audit_revision_group.data_content_type _pdbx_audit_revision_group.group 1 2 'Structure model' Other 2 3 'Structure model' Other loop_ _pdbx_audit_revision_category.ordinal _pdbx_audit_revision_category.revision_ordinal _pdbx_audit_revision_category.data_content_type _pdbx_audit_revision_category.category 1 2 'Structure model' exptl 2 3 'Structure model' ma_software_group loop_ _pdbx_audit_revision_item.ordinal _pdbx_audit_revision_item.revision_ordinal _pdbx_audit_revision_item.data_content_type _pdbx_audit_revision_item.item 1 2 'Structure model' '_exptl.entry_id' 2 2 'Structure model' '_exptl.method' 3 3 'Structure model' '_ma_software_group.parameter_group_id'