 |
| home | start a new run | job status | references&downloads | examples | help |
Should you encounter any unexpected behaviour, |
*** ***elNémo ID: 2602130956561549913Job options:ID = 2602130956561549913 JOBID = USERID = unknown PRIVAT = 0 NMODES = 5 DQMIN = -100 DQMAX = 100 DQSTEP = 20 DOGRAPHS = 0 DOPROJMODS = 0 DORMSD = 0 NRBL = 0 CUTOFF = 0 CAONLY = 0 Input data for this run:data_7RDP # _entry.id 7RDP # _audit_conform.dict_name mmcif_pdbx.dic _audit_conform.dict_version 5.380 _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic # loop_ _database_2.database_id _database_2.database_code _database_2.pdbx_database_accession _database_2.pdbx_DOI PDB 7RDP pdb_00007rdp 10.2210/pdb7rdp/pdb WWPDB D_1000258067 ? ? # _pdbx_database_status.status_code REL _pdbx_database_status.status_code_sf REL _pdbx_database_status.status_code_mr ? _pdbx_database_status.entry_id 7RDP _pdbx_database_status.recvd_initial_deposition_date 2021-07-10 _pdbx_database_status.SG_entry N _pdbx_database_status.deposit_site RCSB _pdbx_database_status.process_site RCSB _pdbx_database_status.status_code_cs ? _pdbx_database_status.status_code_nmr_data ? _pdbx_database_status.methods_development_category ? _pdbx_database_status.pdb_format_compatible Y # loop_ _audit_author.name _audit_author.pdbx_ordinal _audit_author.identifier_ORCID 'Kishor, C.' 1 0000-0002-6328-1116 'Go, R.M.' 2 0000-0003-1647-9848 'Blanchard, H.' 3 0000-0003-3372-5027 # _citation.abstract ? _citation.abstract_id_CAS ? _citation.book_id_ISBN ? _citation.book_publisher ? _citation.book_publisher_city ? _citation.book_title ? _citation.coordinate_linkage ? _citation.country CH _citation.database_id_Medline ? _citation.details ? _citation.id primary _citation.journal_abbrev 'Int J Mol Sci' _citation.journal_id_ASTM ? _citation.journal_id_CSD ? _citation.journal_id_ISSN 1422-0067 _citation.journal_full ? _citation.journal_issue ? _citation.journal_volume 23 _citation.language ? _citation.page_first ? _citation.page_last ? _citation.title 'Investigation of the Molecular Details of the Interactions of Selenoglycosides and Human Galectin-3.' _citation.year 2022 _citation.database_id_CSD ? _citation.pdbx_database_id_DOI 10.3390/ijms23052494 _citation.pdbx_database_id_PubMed 35269646 _citation.pdbx_database_id_patent ? _citation.unpublished_flag ? # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal _citation_author.identifier_ORCID primary 'Raics, M.' 1 ? primary 'Balogh, A.K.' 2 0000-0001-9062-9811 primary 'Kishor, C.' 3 0000-0002-6328-1116 primary 'Timari, I.' 4 ? primary 'Medrano, F.J.' 5 ? primary 'Romero, A.' 6 0000-0002-6990-6973 primary 'Go, R.M.' 7 ? primary 'Blanchard, H.' 8 0000-0003-3372-5027 primary 'Szilagyi, L.' 9 ? primary 'E Kover, K.' 10 0000-0001-5020-4456 primary 'Feher, K.' 11 ? # _cell.angle_alpha 90.000 _cell.angle_alpha_esd ? _cell.angle_beta 90.000 _cell.angle_beta_esd ? _cell.angle_gamma 90.000 _cell.angle_gamma_esd ? _cell.entry_id 7RDP _cell.details ? _cell.formula_units_Z ? _cell.length_a 36.411 _cell.length_a_esd ? _cell.length_b 58.034 _cell.length_b_esd ? _cell.length_c 63.531 _cell.length_c_esd ? _cell.volume ? _cell.volume_esd ? _cell.Z_PDB 4 _cell.reciprocal_angle_alpha ? _cell.reciprocal_angle_beta ? _cell.reciprocal_angle_gamma ? _cell.reciprocal_angle_alpha_esd ? _cell.reciprocal_angle_beta_esd ? _cell.reciprocal_angle_gamma_esd ? _cell.reciprocal_length_a ? _cell.reciprocal_length_b ? _cell.reciprocal_length_c ? _cell.reciprocal_length_a_esd ? _cell.reciprocal_length_b_esd ? _cell.reciprocal_length_c_esd ? _cell.pdbx_unique_axis ? # _symmetry.entry_id 7RDP _symmetry.cell_setting ? _symmetry.Int_Tables_number 19 _symmetry.space_group_name_Hall ? _symmetry.space_group_name_H-M 'P 21 21 21' _symmetry.pdbx_full_space_group_name_H-M ? # loop_ _entity.id _entity.type _entity.src_method _entity.pdbx_description _entity.formula_weight _entity.pdbx_number_of_molecules _entity.pdbx_ec _entity.pdbx_mutation _entity.pdbx_fragment _entity.details 1 polymer man Galectin-3 15758.100 1 ? ? ? ? 2 non-polymer syn 'beta-D-galactopyranosyl 1-seleno-beta-D-galactopyranoside' 405.257 1 ? ? ? ? 3 non-polymer syn 'CHLORIDE ION' 35.453 1 ? ? ? ? 4 water nat water 18.015 60 ? ? ? ? # _entity_name_com.entity_id 1 _entity_name_com.name ;Gal-3, 35 kDa lectin, Carbohydrate-binding protein 35, CBP 35, Galactose-specific lectin 3, Galactoside-binding protein, GALBP, IgE-binding protein, L-31, Laminin-binding protein, Lectin L-29, Mac-2 antigen ; # _entity_poly.entity_id 1 _entity_poly.type 'polypeptide(L)' _entity_poly.nstd_linkage no _entity_poly.nstd_monomer no _entity_poly.pdbx_seq_one_letter_code ;GPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFP FESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI ; _entity_poly.pdbx_seq_one_letter_code_can ;GPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFP FESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI ; _entity_poly.pdbx_strand_id A _entity_poly.pdbx_target_identifier ? # loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id _entity_poly_seq.hetero 1 1 GLY n 1 2 PRO n 1 3 LEU n 1 4 ILE n 1 5 VAL n 1 6 PRO n 1 7 TYR n 1 8 ASN n 1 9 LEU n 1 10 PRO n 1 11 LEU n 1 12 PRO n 1 13 GLY n 1 14 GLY n 1 15 VAL n 1 16 VAL n 1 17 PRO n 1 18 ARG n 1 19 MET n 1 20 LEU n 1 21 ILE n 1 22 THR n 1 23 ILE n 1 24 LEU n 1 25 GLY n 1 26 THR n 1 27 VAL n 1 28 LYS n 1 29 PRO n 1 30 ASN n 1 31 ALA n 1 32 ASN n 1 33 ARG n 1 34 ILE n 1 35 ALA n 1 36 LEU n 1 37 ASP n 1 38 PHE n 1 39 GLN n 1 40 ARG n 1 41 GLY n 1 42 ASN n 1 43 ASP n 1 44 VAL n 1 45 ALA n 1 46 PHE n 1 47 HIS n 1 48 PHE n 1 49 ASN n 1 50 PRO n 1 51 ARG n 1 52 PHE n 1 53 ASN n 1 54 GLU n 1 55 ASN n 1 56 ASN n 1 57 ARG n 1 58 ARG n 1 59 VAL n 1 60 ILE n 1 61 VAL n 1 62 CYS n 1 63 ASN n 1 64 THR n 1 65 LYS n 1 66 LEU n 1 67 ASP n 1 68 ASN n 1 69 ASN n 1 70 TRP n 1 71 GLY n 1 72 ARG n 1 73 GLU n 1 74 GLU n 1 75 ARG n 1 76 GLN n 1 77 SER n 1 78 VAL n 1 79 PHE n 1 80 PRO n 1 81 PHE n 1 82 GLU n 1 83 SER n 1 84 GLY n 1 85 LYS n 1 86 PRO n 1 87 PHE n 1 88 LYS n 1 89 ILE n 1 90 GLN n 1 91 VAL n 1 92 LEU n 1 93 VAL n 1 94 GLU n 1 95 PRO n 1 96 ASP n 1 97 HIS n 1 98 PHE n 1 99 LYS n 1 100 VAL n 1 101 ALA n 1 102 VAL n 1 103 ASN n 1 104 ASP n 1 105 ALA n 1 106 HIS n 1 107 LEU n 1 108 LEU n 1 109 GLN n 1 110 TYR n 1 111 ASN n 1 112 HIS n 1 113 ARG n 1 114 VAL n 1 115 LYS n 1 116 LYS n 1 117 LEU n 1 118 ASN n 1 119 GLU n 1 120 ILE n 1 121 SER n 1 122 LYS n 1 123 LEU n 1 124 GLY n 1 125 ILE n 1 126 SER n 1 127 GLY n 1 128 ASP n 1 129 ILE n 1 130 ASP n 1 131 LEU n 1 132 THR n 1 133 SER n 1 134 ALA n 1 135 SER n 1 136 TYR n 1 137 THR n 1 138 MET n 1 139 ILE n # _entity_src_gen.entity_id 1 _entity_src_gen.pdbx_src_id 1 _entity_src_gen.pdbx_alt_source_flag sample _entity_src_gen.pdbx_seq_type 'Biological sequence' _entity_src_gen.pdbx_beg_seq_num 1 _entity_src_gen.pdbx_end_seq_num 139 _entity_src_gen.gene_src_common_name Human _entity_src_gen.gene_src_genus ? _entity_src_gen.pdbx_gene_src_gene 'LGALS3, MAC2' _entity_src_gen.gene_src_species ? _entity_src_gen.gene_src_strain ? _entity_src_gen.gene_src_tissue ? _entity_src_gen.gene_src_tissue_fraction ? _entity_src_gen.gene_src_details ? _entity_src_gen.pdbx_gene_src_fragment ? _entity_src_gen.pdbx_gene_src_scientific_name 'Homo sapiens' _entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 9606 _entity_src_gen.pdbx_gene_src_variant ? _entity_src_gen.pdbx_gene_src_cell_line ? _entity_src_gen.pdbx_gene_src_atcc ? _entity_src_gen.pdbx_gene_src_organ ? _entity_src_gen.pdbx_gene_src_organelle ? _entity_src_gen.pdbx_gene_src_cell ? _entity_src_gen.pdbx_gene_src_cellular_location ? _entity_src_gen.host_org_common_name ? _entity_src_gen.pdbx_host_org_scientific_name 'Escherichia coli BL21(DE3)' _entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 469008 _entity_src_gen.host_org_genus ? _entity_src_gen.pdbx_host_org_gene ? _entity_src_gen.pdbx_host_org_organ ? _entity_src_gen.host_org_species ? _entity_src_gen.pdbx_host_org_tissue ? _entity_src_gen.pdbx_host_org_tissue_fraction ? _entity_src_gen.pdbx_host_org_strain ? _entity_src_gen.pdbx_host_org_variant ? _entity_src_gen.pdbx_host_org_cell_line ? _entity_src_gen.pdbx_host_org_atcc ? _entity_src_gen.pdbx_host_org_culture_collection ? _entity_src_gen.pdbx_host_org_cell ? _entity_src_gen.pdbx_host_org_organelle ? _entity_src_gen.pdbx_host_org_cellular_location ? _entity_src_gen.pdbx_host_org_vector_type ? _entity_src_gen.pdbx_host_org_vector ? _entity_src_gen.host_org_details ? _entity_src_gen.expression_system_id ? _entity_src_gen.plasmid_name ? _entity_src_gen.plasmid_details ? _entity_src_gen.pdbx_description ? # _struct_ref.id 1 _struct_ref.db_name UNP _struct_ref.db_code LEG3_HUMAN _struct_ref.pdbx_db_accession P17931 _struct_ref.pdbx_db_isoform ? _struct_ref.entity_id 1 _struct_ref.pdbx_seq_one_letter_code ;GPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFP FESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI ; _struct_ref.pdbx_align_begin 112 # _struct_ref_seq.align_id 1 _struct_ref_seq.ref_id 1 _struct_ref_seq.pdbx_PDB_id_code 7RDP _struct_ref_seq.pdbx_strand_id A _struct_ref_seq.seq_align_beg 1 _struct_ref_seq.pdbx_seq_align_beg_ins_code ? _struct_ref_seq.seq_align_end 139 _struct_ref_seq.pdbx_seq_align_end_ins_code ? _struct_ref_seq.pdbx_db_accession P17931 _struct_ref_seq.db_align_beg 112 _struct_ref_seq.pdbx_db_align_beg_ins_code ? _struct_ref_seq.db_align_end 250 _struct_ref_seq.pdbx_db_align_end_ins_code ? _struct_ref_seq.pdbx_auth_seq_align_beg 112 _struct_ref_seq.pdbx_auth_seq_align_end 250 # loop_ _chem_comp.id _chem_comp.type _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.pdbx_synonyms _chem_comp.formula _chem_comp.formula_weight 4IZ non-polymer . 'beta-D-galactopyranosyl 1-seleno-beta-D-galactopyranoside' ? 'C12 H22 O10 Se' 405.257 ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093 ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.209 ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118 ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.103 CL non-polymer . 'CHLORIDE ION' ? 'Cl -1' 35.453 CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.158 GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144 GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129 GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067 HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162 HOH non-polymer . WATER ? 'H2 O' 18.015 ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173 LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173 LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195 MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.211 PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189 PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130 SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093 THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119 TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.225 TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189 VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146 # _exptl.absorpt_coefficient_mu ? _exptl.absorpt_correction_T_max ? _exptl.absorpt_correction_T_min ? _exptl.absorpt_correction_type ? _exptl.absorpt_process_details ? _exptl.entry_id 7RDP _exptl.crystals_number 1 _exptl.details ? _exptl.method 'X-RAY DIFFRACTION' _exptl.method_details ? # _exptl_crystal.colour ? _exptl_crystal.density_diffrn ? _exptl_crystal.density_Matthews 2.13 _exptl_crystal.density_method ? _exptl_crystal.density_percent_sol 42.25 _exptl_crystal.description ? _exptl_crystal.F_000 ? _exptl_crystal.id 1 _exptl_crystal.preparation ? _exptl_crystal.size_max ? _exptl_crystal.size_mid ? _exptl_crystal.size_min ? _exptl_crystal.size_rad ? _exptl_crystal.colour_lustre ? _exptl_crystal.colour_modifier ? _exptl_crystal.colour_primary ? _exptl_crystal.density_meas ? _exptl_crystal.density_meas_esd ? _exptl_crystal.density_meas_gt ? _exptl_crystal.density_meas_lt ? _exptl_crystal.density_meas_temp ? _exptl_crystal.density_meas_temp_esd ? _exptl_crystal.density_meas_temp_gt ? _exptl_crystal.density_meas_temp_lt ? _exptl_crystal.pdbx_crystal_image_url ? _exptl_crystal.pdbx_crystal_image_format ? _exptl_crystal.pdbx_mosaicity ? _exptl_crystal.pdbx_mosaicity_esd ? # _exptl_crystal_grow.apparatus ? _exptl_crystal_grow.atmosphere ? _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.details ? _exptl_crystal_grow.method 'VAPOR DIFFUSION, HANGING DROP' _exptl_crystal_grow.method_ref ? _exptl_crystal_grow.pH 7.5 _exptl_crystal_grow.pressure ? _exptl_crystal_grow.pressure_esd ? _exptl_crystal_grow.seeding ? _exptl_crystal_grow.seeding_ref ? _exptl_crystal_grow.temp 297 _exptl_crystal_grow.temp_details ? _exptl_crystal_grow.temp_esd ? _exptl_crystal_grow.time ? _exptl_crystal_grow.pdbx_details '31% PEG 3100, 100 mM tris-HCl pH 7.5, 100 mM MgCl2, 8 mM 2-Mercaptoethanol' _exptl_crystal_grow.pdbx_pH_range ? # _diffrn.ambient_environment ? _diffrn.ambient_temp 100 _diffrn.ambient_temp_details ? _diffrn.ambient_temp_esd ? _diffrn.crystal_id 1 _diffrn.crystal_support ? _diffrn.crystal_treatment ? _diffrn.details ? _diffrn.id 1 _diffrn.ambient_pressure ? _diffrn.ambient_pressure_esd ? _diffrn.ambient_pressure_gt ? _diffrn.ambient_pressure_lt ? _diffrn.ambient_temp_gt ? _diffrn.ambient_temp_lt ? _diffrn.pdbx_serial_crystal_experiment N # _diffrn_detector.details ? _diffrn_detector.detector CCD _diffrn_detector.diffrn_id 1 _diffrn_detector.type 'ADSC QUANTUM 210' _diffrn_detector.area_resol_mean ? _diffrn_detector.dtime ? _diffrn_detector.pdbx_frames_total ? _diffrn_detector.pdbx_collection_time_total ? _diffrn_detector.pdbx_collection_date 2016-07-19 _diffrn_detector.pdbx_frequency ? # _diffrn_radiation.collimation ? _diffrn_radiation.diffrn_id 1 _diffrn_radiation.filter_edge ? _diffrn_radiation.inhomogeneity ? _diffrn_radiation.monochromator ? _diffrn_radiation.polarisn_norm ? _diffrn_radiation.polarisn_ratio ? _diffrn_radiation.probe ? _diffrn_radiation.type ? _diffrn_radiation.xray_symbol ? _diffrn_radiation.wavelength_id 1 _diffrn_radiation.pdbx_monochromatic_or_laue_m_l M _diffrn_radiation.pdbx_wavelength_list ? _diffrn_radiation.pdbx_wavelength ? _diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' _diffrn_radiation.pdbx_analyzer ? _diffrn_radiation.pdbx_scattering_type x-ray # _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 0.9737 _diffrn_radiation_wavelength.wt 1.0 # _diffrn_source.current ? _diffrn_source.details ? _diffrn_source.diffrn_id 1 _diffrn_source.power ? _diffrn_source.size ? _diffrn_source.source SYNCHROTRON _diffrn_source.target ? _diffrn_source.type 'AUSTRALIAN SYNCHROTRON BEAMLINE MX1' _diffrn_source.voltage ? _diffrn_source.take-off_angle ? _diffrn_source.pdbx_wavelength_list 0.9737 _diffrn_source.pdbx_wavelength ? _diffrn_source.pdbx_synchrotron_beamline MX1 _diffrn_source.pdbx_synchrotron_site 'Australian Synchrotron' # _reflns.B_iso_Wilson_estimate ? _reflns.entry_id 7RDP _reflns.data_reduction_details ? _reflns.data_reduction_method ? _reflns.d_resolution_high 1.959 _reflns.d_resolution_low 30.862 _reflns.details ? _reflns.limit_h_max ? _reflns.limit_h_min ? _reflns.limit_k_max ? _reflns.limit_k_min ? _reflns.limit_l_max ? _reflns.limit_l_min ? _reflns.number_all ? _reflns.number_obs 9287 _reflns.observed_criterion ? _reflns.observed_criterion_F_max ? _reflns.observed_criterion_F_min ? _reflns.observed_criterion_I_max ? _reflns.observed_criterion_I_min ? _reflns.observed_criterion_sigma_F ? _reflns.observed_criterion_sigma_I ? _reflns.percent_possible_obs 91.3 _reflns.R_free_details ? _reflns.Rmerge_F_all ? _reflns.Rmerge_F_obs ? _reflns.Friedel_coverage ? _reflns.number_gt ? _reflns.threshold_expression ? _reflns.pdbx_redundancy 4.2 _reflns.pdbx_Rmerge_I_obs ? _reflns.pdbx_Rmerge_I_all ? _reflns.pdbx_Rsym_value ? _reflns.pdbx_netI_over_av_sigmaI ? _reflns.pdbx_netI_over_sigmaI 20.54 _reflns.pdbx_res_netI_over_av_sigmaI_2 ? _reflns.pdbx_res_netI_over_sigmaI_2 ? _reflns.pdbx_chi_squared ? _reflns.pdbx_scaling_rejects ? _reflns.pdbx_d_res_high_opt ? _reflns.pdbx_d_res_low_opt ? _reflns.pdbx_d_res_opt_method ? _reflns.phase_calculation_details ? _reflns.pdbx_Rrim_I_all ? _reflns.pdbx_Rpim_I_all ? _reflns.pdbx_d_opt ? _reflns.pdbx_number_measured_all ? _reflns.pdbx_diffrn_id 1 _reflns.pdbx_ordinal 1 _reflns.pdbx_CC_half 0.999 _reflns.pdbx_CC_star ? _reflns.pdbx_R_split ? _reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[1] ? _reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[2] ? _reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[3] ? _reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[1] ? _reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[2] ? _reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[3] ? _reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[1] ? _reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[2] ? _reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[3] ? _reflns.pdbx_aniso_diffraction_limit_1 ? _reflns.pdbx_aniso_diffraction_limit_2 ? _reflns.pdbx_aniso_diffraction_limit_3 ? _reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[1] ? _reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[2] ? _reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[3] ? _reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[1] ? _reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[2] ? _reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[3] ? _reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[1] ? _reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[2] ? _reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[3] ? _reflns.pdbx_aniso_B_tensor_eigenvalue_1 ? _reflns.pdbx_aniso_B_tensor_eigenvalue_2 ? _reflns.pdbx_aniso_B_tensor_eigenvalue_3 ? _reflns.pdbx_orthogonalization_convention ? _reflns.pdbx_percent_possible_ellipsoidal ? _reflns.pdbx_percent_possible_spherical ? _reflns.pdbx_percent_possible_ellipsoidal_anomalous ? _reflns.pdbx_percent_possible_spherical_anomalous ? _reflns.pdbx_redundancy_anomalous ? _reflns.pdbx_CC_half_anomalous ? _reflns.pdbx_absDiff_over_sigma_anomalous ? _reflns.pdbx_percent_possible_anomalous ? _reflns.pdbx_observed_signal_threshold ? _reflns.pdbx_signal_type ? _reflns.pdbx_signal_details ? _reflns.pdbx_signal_software_id ? # _reflns_shell.d_res_high 1.96 _reflns_shell.d_res_low 2.03 _reflns_shell.meanI_over_sigI_all ? _reflns_shell.meanI_over_sigI_obs 5.45 _reflns_shell.number_measured_all ? _reflns_shell.number_measured_obs ? _reflns_shell.number_possible ? _reflns_shell.number_unique_all ? _reflns_shell.number_unique_obs 833 _reflns_shell.percent_possible_all ? _reflns_shell.percent_possible_obs ? _reflns_shell.Rmerge_F_all ? _reflns_shell.Rmerge_F_obs ? _reflns_shell.Rmerge_I_all ? _reflns_shell.Rmerge_I_obs ? _reflns_shell.meanI_over_sigI_gt ? _reflns_shell.meanI_over_uI_all ? _reflns_shell.meanI_over_uI_gt ? _reflns_shell.number_measured_gt ? _reflns_shell.number_unique_gt ? _reflns_shell.percent_possible_gt ? _reflns_shell.Rmerge_F_gt ? _reflns_shell.Rmerge_I_gt ? _reflns_shell.pdbx_redundancy ? _reflns_shell.pdbx_Rsym_value ? _reflns_shell.pdbx_chi_squared ? _reflns_shell.pdbx_netI_over_sigmaI_all ? _reflns_shell.pdbx_netI_over_sigmaI_obs ? _reflns_shell.pdbx_Rrim_I_all ? _reflns_shell.pdbx_Rpim_I_all ? _reflns_shell.pdbx_rejects ? _reflns_shell.pdbx_ordinal 1 _reflns_shell.pdbx_diffrn_id 1 _reflns_shell.pdbx_CC_half 0.944 _reflns_shell.pdbx_CC_star ? _reflns_shell.pdbx_R_split ? _reflns_shell.pdbx_percent_possible_ellipsoidal ? _reflns_shell.pdbx_percent_possible_spherical ? _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous ? _reflns_shell.pdbx_percent_possible_spherical_anomalous ? _reflns_shell.pdbx_redundancy_anomalous ? _reflns_shell.pdbx_CC_half_anomalous ? _reflns_shell.pdbx_absDiff_over_sigma_anomalous ? _reflns_shell.pdbx_percent_possible_anomalous ? # _refine.aniso_B[1][1] -0.002 _refine.aniso_B[1][2] 0.000 _refine.aniso_B[1][3] 0.000 _refine.aniso_B[2][2] 0.001 _refine.aniso_B[2][3] 0.000 _refine.aniso_B[3][3] 0.001 _refine.B_iso_max ? _refine.B_iso_mean 17.161 _refine.B_iso_min ? _refine.correlation_coeff_Fo_to_Fc 0.964 _refine.correlation_coeff_Fo_to_Fc_free 0.954 _refine.details 'Hydrogens have been added in their riding positions' _refine.diff_density_max ? _refine.diff_density_max_esd ? _refine.diff_density_min ? _refine.diff_density_min_esd ? _refine.diff_density_rms ? _refine.diff_density_rms_esd ? _refine.entry_id 7RDP _refine.pdbx_refine_id 'X-RAY DIFFRACTION' _refine.ls_abs_structure_details ? _refine.ls_abs_structure_Flack ? _refine.ls_abs_structure_Flack_esd ? _refine.ls_abs_structure_Rogers ? _refine.ls_abs_structure_Rogers_esd ? _refine.ls_d_res_high 1.96 _refine.ls_d_res_low 30.86 _refine.ls_extinction_coef ? _refine.ls_extinction_coef_esd ? _refine.ls_extinction_expression ? _refine.ls_extinction_method ? _refine.ls_goodness_of_fit_all ? _refine.ls_goodness_of_fit_all_esd ? _refine.ls_goodness_of_fit_obs ? _refine.ls_goodness_of_fit_obs_esd ? _refine.ls_hydrogen_treatment ? _refine.ls_matrix_type ? _refine.ls_number_constraints ? _refine.ls_number_parameters ? _refine.ls_number_reflns_all ? _refine.ls_number_reflns_obs 9287 _refine.ls_number_reflns_R_free 469 _refine.ls_number_reflns_R_work 8818 _refine.ls_number_restraints ? _refine.ls_percent_reflns_obs 91.389 _refine.ls_percent_reflns_R_free 5.050 _refine.ls_R_factor_all 0.152 _refine.ls_R_factor_obs ? _refine.ls_R_factor_R_free 0.1830 _refine.ls_R_factor_R_free_error ? _refine.ls_R_factor_R_free_error_details ? _refine.ls_R_factor_R_work 0.1501 _refine.ls_R_Fsqd_factor_obs ? _refine.ls_R_I_factor_obs ? _refine.ls_redundancy_reflns_all ? _refine.ls_redundancy_reflns_obs ? _refine.ls_restrained_S_all ? _refine.ls_restrained_S_obs ? _refine.ls_shift_over_esd_max ? _refine.ls_shift_over_esd_mean ? _refine.ls_structure_factor_coef ? _refine.ls_weighting_details ? _refine.ls_weighting_scheme ? _refine.ls_wR_factor_all ? _refine.ls_wR_factor_obs ? _refine.ls_wR_factor_R_free ? _refine.ls_wR_factor_R_work ? _refine.occupancy_max ? _refine.occupancy_min ? _refine.solvent_model_details 'MASK BULK SOLVENT' _refine.solvent_model_param_bsol ? _refine.solvent_model_param_ksol ? _refine.pdbx_R_complete ? _refine.ls_R_factor_gt ? _refine.ls_goodness_of_fit_gt ? _refine.ls_goodness_of_fit_ref ? _refine.ls_shift_over_su_max ? _refine.ls_shift_over_su_max_lt ? _refine.ls_shift_over_su_mean ? _refine.ls_shift_over_su_mean_lt ? _refine.pdbx_ls_sigma_I ? _refine.pdbx_ls_sigma_F ? _refine.pdbx_ls_sigma_Fsqd ? _refine.pdbx_data_cutoff_high_absF ? _refine.pdbx_data_cutoff_high_rms_absF ? _refine.pdbx_data_cutoff_low_absF ? _refine.pdbx_isotropic_thermal_model ? _refine.pdbx_ls_cross_valid_method 'FREE R-VALUE' _refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT' _refine.pdbx_starting_model 6B8K _refine.pdbx_stereochemistry_target_values ? _refine.pdbx_R_Free_selection_details ? _refine.pdbx_stereochem_target_val_spec_case ? _refine.pdbx_overall_ESU_R 0.174 _refine.pdbx_overall_ESU_R_Free 0.141 _refine.pdbx_solvent_vdw_probe_radii 1.200 _refine.pdbx_solvent_ion_probe_radii 0.800 _refine.pdbx_solvent_shrinkage_radii 0.800 _refine.pdbx_real_space_R ? _refine.pdbx_density_correlation ? _refine.pdbx_pd_number_of_powder_patterns ? _refine.pdbx_pd_number_of_points ? _refine.pdbx_pd_meas_number_of_points ? _refine.pdbx_pd_proc_ls_prof_R_factor ? _refine.pdbx_pd_proc_ls_prof_wR_factor ? _refine.pdbx_pd_Marquardt_correlation_coeff ? _refine.pdbx_pd_Fsqrd_R_factor ? _refine.pdbx_pd_ls_matrix_band_width ? _refine.pdbx_overall_phase_error ? _refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? _refine.pdbx_overall_SU_R_free_Blow_DPI ? _refine.pdbx_overall_SU_R_Blow_DPI ? _refine.pdbx_TLS_residual_ADP_flag ? _refine.pdbx_diffrn_id 1 _refine.overall_SU_B 3.130 _refine.overall_SU_ML 0.089 _refine.overall_SU_R_Cruickshank_DPI ? _refine.overall_SU_R_free ? _refine.overall_FOM_free_R_set ? _refine.overall_FOM_work_R_set ? _refine.pdbx_average_fsc_overall ? _refine.pdbx_average_fsc_work ? _refine.pdbx_average_fsc_free ? # _refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 1112 _refine_hist.pdbx_number_atoms_nucleic_acid 0 _refine_hist.pdbx_number_atoms_ligand 24 _refine_hist.number_atoms_solvent 60 _refine_hist.number_atoms_total 1196 _refine_hist.d_res_high 1.96 _refine_hist.d_res_low 30.86 # loop_ _refine_ls_restr.pdbx_refine_id _refine_ls_restr.criterion _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target _refine_ls_restr.number _refine_ls_restr.rejects _refine_ls_restr.type _refine_ls_restr.weight _refine_ls_restr.pdbx_restraint_function 'X-RAY DIFFRACTION' ? 0.012 0.013 1207 ? r_bond_refined_d ? ? 'X-RAY DIFFRACTION' ? 0.001 0.017 1115 ? r_bond_other_d ? ? 'X-RAY DIFFRACTION' ? 1.629 1.675 1652 ? r_angle_refined_deg ? ? 'X-RAY DIFFRACTION' ? 1.311 1.606 2606 ? r_angle_other_deg ? ? 'X-RAY DIFFRACTION' ? 8.157 5.000 152 ? r_dihedral_angle_1_deg ? ? 'X-RAY DIFFRACTION' ? 32.653 22.464 69 ? r_dihedral_angle_2_deg ? ? 'X-RAY DIFFRACTION' ? 12.658 15.000 203 ? r_dihedral_angle_3_deg ? ? 'X-RAY DIFFRACTION' ? 11.471 15.000 9 ? r_dihedral_angle_4_deg ? ? 'X-RAY DIFFRACTION' ? 0.079 0.200 162 ? r_chiral_restr ? ? 'X-RAY DIFFRACTION' ? 0.039 0.200 2 ? r_chiral_restr_other ? ? 'X-RAY DIFFRACTION' ? 0.009 0.020 1355 ? r_gen_planes_refined ? ? 'X-RAY DIFFRACTION' ? 0.001 0.020 248 ? r_gen_planes_other ? ? 'X-RAY DIFFRACTION' ? 0.202 0.200 141 ? r_nbd_refined ? ? 'X-RAY DIFFRACTION' ? 0.170 0.200 989 ? r_symmetry_nbd_other ? ? 'X-RAY DIFFRACTION' ? 0.157 0.200 563 ? r_nbtor_refined ? ? 'X-RAY DIFFRACTION' ? 0.075 0.200 609 ? r_symmetry_nbtor_other ? ? 'X-RAY DIFFRACTION' ? 0.114 0.200 41 ? r_xyhbond_nbd_refined ? ? 'X-RAY DIFFRACTION' ? 0.090 0.200 4 ? r_symmetry_nbd_refined ? ? 'X-RAY DIFFRACTION' ? 0.152 0.200 20 ? r_nbd_other ? ? 'X-RAY DIFFRACTION' ? 0.096 0.200 6 ? r_symmetry_xyhbond_nbd_refined ? ? 'X-RAY DIFFRACTION' ? 1.680 1.603 575 ? r_mcbond_it ? ? 'X-RAY DIFFRACTION' ? 1.671 1.601 574 ? r_mcbond_other ? ? 'X-RAY DIFFRACTION' ? 2.668 2.385 723 ? r_mcangle_it ? ? 'X-RAY DIFFRACTION' ? 2.668 2.388 724 ? r_mcangle_other ? ? 'X-RAY DIFFRACTION' ? 2.461 1.937 632 ? r_scbond_it ? ? 'X-RAY DIFFRACTION' ? 2.459 1.938 633 ? r_scbond_other ? ? 'X-RAY DIFFRACTION' ? 3.971 2.796 924 ? r_scangle_it ? ? 'X-RAY DIFFRACTION' ? 3.969 2.797 925 ? r_scangle_other ? ? 'X-RAY DIFFRACTION' ? 5.439 18.792 1185 ? r_lrange_it ? ? 'X-RAY DIFFRACTION' ? 5.434 18.746 1180 ? r_lrange_other ? ? # loop_ _refine_ls_shell.pdbx_refine_id _refine_ls_shell.d_res_high _refine_ls_shell.d_res_low _refine_ls_shell.number_reflns_all _refine_ls_shell.number_reflns_obs _refine_ls_shell.number_reflns_R_free _refine_ls_shell.number_reflns_R_work _refine_ls_shell.percent_reflns_obs _refine_ls_shell.percent_reflns_R_free _refine_ls_shell.R_factor_all _refine_ls_shell.R_factor_obs _refine_ls_shell.R_factor_R_free _refine_ls_shell.R_factor_R_free_error _refine_ls_shell.R_factor_R_work _refine_ls_shell.redundancy_reflns_all _refine_ls_shell.redundancy_reflns_obs _refine_ls_shell.wR_factor_all _refine_ls_shell.wR_factor_obs _refine_ls_shell.wR_factor_R_free _refine_ls_shell.wR_factor_R_work _refine_ls_shell.pdbx_R_complete _refine_ls_shell.pdbx_total_number_of_bins_used _refine_ls_shell.pdbx_phase_error _refine_ls_shell.pdbx_fsc_work _refine_ls_shell.pdbx_fsc_free 'X-RAY DIFFRACTION' 1.96 2.010 . . 41 562 82.2647 . . . 0.252 . 0.167 . . . . . . . . . . . 'X-RAY DIFFRACTION' 2.010 2.065 . . 30 579 84.8189 . . . 0.174 . 0.170 . . . . . . . . . . . 'X-RAY DIFFRACTION' 2.065 2.124 . . 29 574 86.0200 . . . 0.235 . 0.155 . . . . . . . . . . . 'X-RAY DIFFRACTION' 2.124 2.190 . . 25 554 87.5946 . . . 0.237 . 0.162 . . . . . . . . . . . 'X-RAY DIFFRACTION' 2.190 2.261 . . 30 573 90.8133 . . . 0.236 . 0.166 . . . . . . . . . . . 'X-RAY DIFFRACTION' 2.261 2.340 . . 32 566 93.2917 . . . 0.156 . 0.149 . . . . . . . . . . . 'X-RAY DIFFRACTION' 2.340 2.428 . . 33 546 94.6078 . . . 0.191 . 0.165 . . . . . . . . . . . 'X-RAY DIFFRACTION' 2.428 2.527 . . 29 563 97.3684 . . . 0.242 . 0.149 . . . . . . . . . . . 'X-RAY DIFFRACTION' 2.639 2.768 . . 22 513 96.7450 . . . 0.222 . 0.147 . . . . . . . . . . . 'X-RAY DIFFRACTION' 2.768 2.917 . . 31 459 96.0784 . . . 0.199 . 0.165 . . . . . . . . . . . 'X-RAY DIFFRACTION' 2.917 3.093 . . 29 452 95.2475 . . . 0.232 . 0.154 . . . . . . . . . . . 'X-RAY DIFFRACTION' 3.093 3.305 . . 23 428 95.1477 . . . 0.191 . 0.140 . . . . . . . . . . . 'X-RAY DIFFRACTION' 4.362 5.028 . . 15 293 91.3947 . . . 0.181 . 0.121 . . . . . . . . . . . 'X-RAY DIFFRACTION' 5.028 6.137 . . 13 244 87.1186 . . . 0.256 . 0.152 . . . . . . . . . . . # _struct.entry_id 7RDP _struct.title 'Crystal structure of human galectin-3 CRD in complex with selenodigalactoside' _struct.pdbx_model_details ? _struct.pdbx_formula_weight ? _struct.pdbx_formula_weight_method ? _struct.pdbx_model_type_details ? _struct.pdbx_CASP_flag N # _struct_keywords.entry_id 7RDP _struct_keywords.text 'Galectin, carbohydrate-binding protein, SUGAR BINDING PROTEIN' _struct_keywords.pdbx_keywords 'SUGAR BINDING PROTEIN' # loop_ _struct_asym.id _struct_asym.pdbx_blank_PDB_chainid_flag _struct_asym.pdbx_modified _struct_asym.entity_id _struct_asym.details A N N 1 ? B N N 2 ? C N N 3 ? D N N 4 ? # _struct_conf.conf_type_id HELX_P _struct_conf.id HELX_P1 _struct_conf.pdbx_PDB_helix_id AA1 _struct_conf.beg_label_comp_id LYS _struct_conf.beg_label_asym_id A _struct_conf.beg_label_seq_id 116 _struct_conf.pdbx_beg_PDB_ins_code ? _struct_conf.end_label_comp_id ILE _struct_conf.end_label_asym_id A _struct_conf.end_label_seq_id 120 _struct_conf.pdbx_end_PDB_ins_code ? _struct_conf.beg_auth_comp_id LYS _struct_conf.beg_auth_asym_id A _struct_conf.beg_auth_seq_id 227 _struct_conf.end_auth_comp_id ILE _struct_conf.end_auth_asym_id A _struct_conf.end_auth_seq_id 231 _struct_conf.pdbx_PDB_helix_class 5 _struct_conf.details ? _struct_conf.pdbx_PDB_helix_length 5 # _struct_conf_type.id HELX_P _struct_conf_type.criteria ? _struct_conf_type.reference ? # _struct_mon_prot_cis.pdbx_id 1 _struct_mon_prot_cis.label_comp_id VAL _struct_mon_prot_cis.label_seq_id 5 _struct_mon_prot_cis.label_asym_id A _struct_mon_prot_cis.label_alt_id . _struct_mon_prot_cis.pdbx_PDB_ins_code ? _struct_mon_prot_cis.auth_comp_id VAL _struct_mon_prot_cis.auth_seq_id 116 _struct_mon_prot_cis.auth_asym_id A _struct_mon_prot_cis.pdbx_label_comp_id_2 PRO _struct_mon_prot_cis.pdbx_label_seq_id_2 6 _struct_mon_prot_cis.pdbx_label_asym_id_2 A _struct_mon_prot_cis.pdbx_PDB_ins_code_2 ? _struct_mon_prot_cis.pdbx_auth_comp_id_2 PRO _struct_mon_prot_cis.pdbx_auth_seq_id_2 117 _struct_mon_prot_cis.pdbx_auth_asym_id_2 A _struct_mon_prot_cis.pdbx_PDB_model_num 1 _struct_mon_prot_cis.pdbx_omega_angle -5.39 # loop_ _struct_sheet.id _struct_sheet.type _struct_sheet.number_strands _struct_sheet.details AA1 ? 6 ? AA2 ? 6 ? AA3 ? 5 ? # loop_ _struct_sheet_order.sheet_id _struct_sheet_order.range_id_1 _struct_sheet_order.range_id_2 _struct_sheet_order.offset _struct_sheet_order.sense AA1 1 2 ? anti-parallel AA1 2 3 ? anti-parallel AA1 3 4 ? anti-parallel AA1 4 5 ? anti-parallel AA1 5 6 ? anti-parallel AA2 1 2 ? anti-parallel AA2 2 3 ? anti-parallel AA2 3 4 ? anti-parallel AA2 4 5 ? anti-parallel AA2 5 6 ? anti-parallel AA3 1 2 ? anti-parallel AA3 2 3 ? anti-parallel AA3 3 4 ? anti-parallel AA3 4 5 ? anti-parallel # loop_ _struct_sheet_range.sheet_id _struct_sheet_range.id _struct_sheet_range.beg_label_comp_id _struct_sheet_range.beg_label_asym_id _struct_sheet_range.beg_label_seq_id _struct_sheet_range.pdbx_beg_PDB_ins_code _struct_sheet_range.end_label_comp_id _struct_sheet_range.end_label_asym_id _struct_sheet_range.end_label_seq_id _struct_sheet_range.pdbx_end_PDB_ins_code _struct_sheet_range.beg_auth_comp_id _struct_sheet_range.beg_auth_asym_id _struct_sheet_range.beg_auth_seq_id _struct_sheet_range.end_auth_comp_id _struct_sheet_range.end_auth_asym_id _struct_sheet_range.end_auth_seq_id AA1 1 TYR A 7 ? PRO A 10 ? TYR A 118 PRO A 121 AA1 2 LYS A 122 ? GLY A 127 ? LYS A 233 GLY A 238 AA1 3 ILE A 34 ? ARG A 40 ? ILE A 145 ARG A 151 AA1 4 ASP A 43 ? GLU A 54 ? ASP A 154 GLU A 165 AA1 5 ARG A 57 ? LEU A 66 ? ARG A 168 LEU A 177 AA1 6 ASN A 69 ? TRP A 70 ? ASN A 180 TRP A 181 AA2 1 TYR A 7 ? PRO A 10 ? TYR A 118 PRO A 121 AA2 2 LYS A 122 ? GLY A 127 ? LYS A 233 GLY A 238 AA2 3 ILE A 34 ? ARG A 40 ? ILE A 145 ARG A 151 AA2 4 ASP A 43 ? GLU A 54 ? ASP A 154 GLU A 165 AA2 5 ARG A 57 ? LEU A 66 ? ARG A 168 LEU A 177 AA2 6 GLU A 74 ? GLN A 76 ? GLU A 185 GLN A 187 AA3 1 ALA A 105 ? ASN A 111 ? ALA A 216 ASN A 222 AA3 2 HIS A 97 ? VAL A 102 ? HIS A 208 VAL A 213 AA3 3 PRO A 86 ? VAL A 93 ? PRO A 197 VAL A 204 AA3 4 MET A 19 ? VAL A 27 ? MET A 130 VAL A 138 AA3 5 ILE A 129 ? MET A 138 ? ILE A 240 MET A 249 # loop_ _pdbx_struct_sheet_hbond.sheet_id _pdbx_struct_sheet_hbond.range_id_1 _pdbx_struct_sheet_hbond.range_id_2 _pdbx_struct_sheet_hbond.range_1_label_atom_id _pdbx_struct_sheet_hbond.range_1_label_comp_id _pdbx_struct_sheet_hbond.range_1_label_asym_id _pdbx_struct_sheet_hbond.range_1_label_seq_id _pdbx_struct_sheet_hbond.range_1_PDB_ins_code _pdbx_struct_sheet_hbond.range_1_auth_atom_id _pdbx_struct_sheet_hbond.range_1_auth_comp_id _pdbx_struct_sheet_hbond.range_1_auth_asym_id _pdbx_struct_sheet_hbond.range_1_auth_seq_id _pdbx_struct_sheet_hbond.range_2_label_atom_id _pdbx_struct_sheet_hbond.range_2_label_comp_id _pdbx_struct_sheet_hbond.range_2_label_asym_id _pdbx_struct_sheet_hbond.range_2_label_seq_id _pdbx_struct_sheet_hbond.range_2_PDB_ins_code _pdbx_struct_sheet_hbond.range_2_auth_atom_id _pdbx_struct_sheet_hbond.range_2_auth_comp_id _pdbx_struct_sheet_hbond.range_2_auth_asym_id _pdbx_struct_sheet_hbond.range_2_auth_seq_id AA1 1 2 N LEU A 9 ? N LEU A 120 O LEU A 123 ? O LEU A 234 AA1 2 3 O LYS A 122 ? O LYS A 233 N GLN A 39 ? N GLN A 150 AA1 3 4 N PHE A 38 ? N PHE A 149 O PHE A 46 ? O PHE A 157 AA1 4 5 N ARG A 51 ? N ARG A 162 O VAL A 59 ? O VAL A 170 AA1 5 6 N LEU A 66 ? N LEU A 177 O ASN A 69 ? O ASN A 180 AA2 1 2 N LEU A 9 ? N LEU A 120 O LEU A 123 ? O LEU A 234 AA2 2 3 O LYS A 122 ? O LYS A 233 N GLN A 39 ? N GLN A 150 AA2 3 4 N PHE A 38 ? N PHE A 149 O PHE A 46 ? O PHE A 157 AA2 4 5 N ARG A 51 ? N ARG A 162 O VAL A 59 ? O VAL A 170 AA2 5 6 N CYS A 62 ? N CYS A 173 O GLU A 74 ? O GLU A 185 AA3 1 2 O LEU A 108 ? O LEU A 219 N VAL A 100 ? N VAL A 211 AA3 2 3 O ALA A 101 ? O ALA A 212 N GLN A 90 ? N GLN A 201 AA3 3 4 O ILE A 89 ? O ILE A 200 N ILE A 23 ? N ILE A 134 AA3 4 5 N LEU A 20 ? N LEU A 131 O THR A 137 ? O THR A 248 # _atom_sites.entry_id 7RDP _atom_sites.Cartn_transf_matrix[1][1] ? _atom_sites.Cartn_transf_matrix[1][2] ? _atom_sites.Cartn_transf_matrix[1][3] ? _atom_sites.Cartn_transf_matrix[2][1] ? _atom_sites.Cartn_transf_matrix[2][2] ? _atom_sites.Cartn_transf_matrix[2][3] ? _atom_sites.Cartn_transf_matrix[3][1] ? _atom_sites.Cartn_transf_matrix[3][2] ? _atom_sites.Cartn_transf_matrix[3][3] ? _atom_sites.Cartn_transf_vector[1] ? _atom_sites.Cartn_transf_vector[2] ? _atom_sites.Cartn_transf_vector[3] ? _atom_sites.fract_transf_matrix[1][1] 0.027464 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.000000 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 0.017231 _atom_sites.fract_transf_matrix[2][3] 0.000000 _atom_sites.fract_transf_matrix[3][1] 0.000000 _atom_sites.fract_transf_matrix[3][2] 0.000000 _atom_sites.fract_transf_matrix[3][3] 0.015740 _atom_sites.fract_transf_vector[1] 0.00000 _atom_sites.fract_transf_vector[2] 0.00000 _atom_sites.fract_transf_vector[3] 0.00000 _atom_sites.solution_primary ? _atom_sites.solution_secondary ? _atom_sites.solution_hydrogens ? _atom_sites.special_details ? # loop_ _atom_type.symbol _atom_type.pdbx_scat_Z _atom_type.pdbx_N_electrons _atom_type.scat_Cromer_Mann_a1 _atom_type.scat_Cromer_Mann_b1 _atom_type.scat_Cromer_Mann_a2 _atom_type.scat_Cromer_Mann_b2 _atom_type.scat_Cromer_Mann_a3 _atom_type.scat_Cromer_Mann_b3 _atom_type.scat_Cromer_Mann_a4 _atom_type.scat_Cromer_Mann_b4 _atom_type.scat_Cromer_Mann_c C 6 6 2.310 20.844 1.020 10.208 1.589 0.569 0.865 51.651 0.216 CL 17 17 11.460 0.010 7.196 1.166 6.255 18.519 1.645 47.778 -9.557 H 1 1 0.493 10.511 0.323 26.126 0.140 3.142 0.041 57.800 0.003 N 7 7 12.222 0.006 3.135 9.893 2.014 28.997 1.167 0.583 -11.538 O 8 8 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251 S 16 16 6.905 1.468 5.203 22.215 1.438 0.254 1.586 56.172 0.867 SE 34 34 17.006 2.410 5.822 0.273 3.974 15.237 4.356 43.816 2.842 # 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.pdbx_formal_charge _atom_site.auth_seq_id _atom_site.auth_comp_id _atom_site.auth_asym_id _atom_site.auth_atom_id _atom_site.pdbx_PDB_model_num _atom_site.calc_flag ATOM 1 N N . GLY A 1 1 ? -8.822 -4.563 12.501 1.000 85.382 ? 112 GLY A N 1 ? ATOM 2 C CA . GLY A 1 1 ? -7.399 -4.713 12.943 1.000 84.663 ? 112 GLY A CA 1 ? ATOM 3 C C . GLY A 1 1 ? -6.401 -4.497 11.803 1.000 79.944 ? 112 GLY A C 1 ? ATOM 4 O O . GLY A 1 1 ? -5.755 -3.448 11.712 1.000 74.458 ? 112 GLY A O 1 ? ATOM 5 N N . PRO A 1 2 ? -6.244 -5.479 10.885 1.000 65.419 ? 113 PRO A N 1 ? ATOM 6 C CA . PRO A 1 2 ? -5.091 -5.489 9.988 1.000 59.468 ? 113 PRO A CA 1 ? ATOM 7 C C . PRO A 1 2 ? -5.076 -4.357 8.943 1.000 49.856 ? 113 PRO A C 1 ? ATOM 8 O O . PRO A 1 2 ? -6.099 -3.721 8.700 1.000 47.775 ? 113 PRO A O 1 ? ATOM 9 C CB . PRO A 1 2 ? -5.185 -6.863 9.292 1.000 65.521 ? 113 PRO A CB 1 ? ATOM 10 C CG . PRO A 1 2 ? -6.662 -7.225 9.355 1.000 67.264 ? 113 PRO A CG 1 ? ATOM 11 C CD . PRO A 1 2 ? -7.168 -6.605 10.647 1.000 68.288 ? 113 PRO A CD 1 ? ATOM 12 N N . LEU A 1 3 ? -3.888 -4.097 8.401 1.000 32.922 ? 114 LEU A N 1 ? ATOM 13 C CA . LEU A 1 3 ? -3.680 -3.695 6.993 1.000 28.269 ? 114 LEU A CA 1 ? ATOM 14 C C . LEU A 1 3 ? -3.158 -4.934 6.264 1.000 27.263 ? 114 LEU A C 1 ? ATOM 15 O O . LEU A 1 3 ? -2.690 -5.861 6.955 1.000 28.189 ? 114 LEU A O 1 ? ATOM 16 C CB . LEU A 1 3 ? -2.695 -2.526 6.920 1.000 27.088 ? 114 LEU A CB 1 ? ATOM 17 C CG . LEU A 1 3 ? -3.109 -1.245 7.644 1.000 27.923 ? 114 LEU A CG 1 ? ATOM 18 C CD1 . LEU A 1 3 ? -1.956 -0.256 7.683 1.000 28.598 ? 114 LEU A CD1 1 ? ATOM 19 C CD2 . LEU A 1 3 ? -4.327 -0.586 6.996 1.000 28.232 ? 114 LEU A CD2 1 ? ATOM 20 N N . ILE A 1 4 ? -3.269 -4.966 4.933 1.000 24.758 ? 115 ILE A N 1 ? ATOM 21 C CA . ILE A 1 4 ? -2.739 -6.036 4.049 1.000 27.253 ? 115 ILE A CA 1 ? ATOM 22 C C . ILE A 1 4 ? -1.241 -5.796 3.883 1.000 25.002 ? 115 ILE A C 1 ? ATOM 23 O O . ILE A 1 4 ? -0.825 -4.628 3.653 1.000 24.104 ? 115 ILE A O 1 ? ATOM 24 C CB . ILE A 1 4 ? -3.449 -6.058 2.668 1.000 32.080 ? 115 ILE A CB 1 ? ATOM 25 C CG1 . ILE A 1 4 ? -4.930 -6.438 2.765 1.000 37.902 ? 115 ILE A CG1 1 ? ATOM 26 C CG2 . ILE A 1 4 ? -2.710 -6.953 1.682 1.000 35.628 ? 115 ILE A CG2 1 ? ATOM 27 C CD1 . ILE A 1 4 ? -5.268 -7.416 3.882 1.000 39.699 ? 115 ILE A CD1 1 ? ATOM 28 N N . VAL A 1 5 ? -0.469 -6.870 3.919 1.000 20.957 ? 116 VAL A N 1 ? ATOM 29 C CA . VAL A 1 5 ? 0.973 -6.864 3.566 1.000 23.219 ? 116 VAL A CA 1 ? ATOM 30 C C . VAL A 1 5 ? 1.113 -7.673 2.278 1.000 22.329 ? 116 VAL A C 1 ? ATOM 31 O O . VAL A 1 5 ? 0.497 -8.728 2.171 1.000 24.075 ? 116 VAL A O 1 ? ATOM 32 C CB . VAL A 1 5 ? 1.768 -7.444 4.750 1.000 25.213 ? 116 VAL A CB 1 ? ATOM 33 C CG1 . VAL A 1 5 ? 3.260 -7.490 4.490 1.000 26.779 ? 116 VAL A CG1 1 ? ATOM 34 C CG2 . VAL A 1 5 ? 1.501 -6.648 6.013 1.000 26.582 ? 116 VAL A CG2 1 ? ATOM 35 N N . PRO A 1 6 ? 1.924 -7.283 1.276 1.000 20.371 ? 117 PRO A N 1 ? ATOM 36 C CA . PRO A 1 6 ? 2.661 -6.014 1.250 1.000 19.520 ? 117 PRO A CA 1 ? ATOM 37 C C . PRO A 1 6 ? 1.763 -4.778 1.165 1.000 18.991 ? 117 PRO A C 1 ? ATOM 38 O O . PRO A 1 6 ? 0.695 -4.818 0.606 1.000 18.549 ? 117 PRO A O 1 ? ATOM 39 C CB . PRO A 1 6 ? 3.536 -6.099 -0.019 1.000 20.320 ? 117 PRO A CB 1 ? ATOM 40 C CG . PRO A 1 6 ? 2.922 -7.193 -0.849 1.000 21.526 ? 117 PRO A CG 1 ? ATOM 41 C CD . PRO A 1 6 ? 2.286 -8.138 0.138 1.000 20.798 ? 117 PRO A CD 1 ? ATOM 42 N N . TYR A 1 7 ? 2.185 -3.696 1.812 1.000 18.013 ? 118 TYR A N 1 ? ATOM 43 C CA . TYR A 1 7 ? 1.417 -2.440 1.878 1.000 18.052 ? 118 TYR A CA 1 ? ATOM 44 C C . TYR A 1 7 ? 2.253 -1.336 1.227 1.000 17.767 ? 118 TYR A C 1 ? ATOM 45 O O . TYR A 1 7 ? 3.467 -1.258 1.418 1.000 16.591 ? 118 TYR A O 1 ? ATOM 46 C CB . TYR A 1 7 ? 1.077 -2.110 3.327 1.000 17.951 ? 118 TYR A CB 1 ? ATOM 47 C CG . TYR A 1 7 ? 0.101 -0.985 3.485 1.000 21.043 ? 118 TYR A CG 1 ? ATOM 48 C CD1 . TYR A 1 7 ? -1.247 -1.211 3.361 1.000 22.120 ? 118 TYR A CD1 1 ? ATOM 49 C CD2 . TYR A 1 7 ? 0.528 0.300 3.800 1.000 23.764 ? 118 TYR A CD2 1 ? ATOM 50 C CE1 . TYR A 1 7 ? -2.159 -0.191 3.523 1.000 23.738 ? 118 TYR A CE1 1 ? ATOM 51 C CE2 . TYR A 1 7 ? -0.376 1.335 3.972 1.000 23.571 ? 118 TYR A CE2 1 ? ATOM 52 C CZ . TYR A 1 7 ? -1.724 1.081 3.816 1.000 23.721 ? 118 TYR A CZ 1 ? ATOM 53 O OH . TYR A 1 7 ? -2.647 2.066 3.975 1.000 26.089 ? 118 TYR A OH 1 ? ATOM 54 N N . ASN A 1 8 ? 1.591 -0.490 0.461 1.000 18.824 ? 119 ASN A N 1 ? ATOM 55 C CA . ASN A 1 8 ? 2.228 0.671 -0.213 1.000 20.489 ? 119 ASN A CA 1 ? ATOM 56 C C . ASN A 1 8 ? 1.615 1.932 0.384 1.000 19.837 ? 119 ASN A C 1 ? ATOM 57 O O . ASN A 1 8 ? 0.380 2.111 0.257 1.000 21.249 ? 119 ASN A O 1 ? ATOM 58 C CB . ASN A 1 8 ? 2.030 0.577 -1.725 1.000 26.563 ? 119 ASN A CB 1 ? ATOM 59 C CG . ASN A 1 8 ? 2.934 -0.468 -2.346 1.000 34.805 ? 119 ASN A CG 1 ? ATOM 60 O OD1 . ASN A 1 8 ? 2.445 -1.403 -2.978 1.000 47.819 ? 119 ASN A OD1 1 ? ATOM 61 N ND2 . ASN A 1 8 ? 4.243 -0.343 -2.152 1.000 37.532 ? 119 ASN A ND2 1 ? ATOM 62 N N . LEU A 1 9 ? 2.414 2.715 1.092 1.000 16.829 ? 120 LEU A N 1 ? ATOM 63 C CA . LEU A 1 9 ? 2.000 4.020 1.638 1.000 16.851 ? 120 LEU A CA 1 ? ATOM 64 C C . LEU A 1 9 ? 2.559 5.102 0.725 1.000 16.436 ? 120 LEU A C 1 ? ATOM 65 O O . LEU A 1 9 ? 3.776 5.279 0.656 1.000 15.130 ? 120 LEU A O 1 ? ATOM 66 C CB . LEU A 1 9 ? 2.548 4.147 3.065 1.000 17.233 ? 120 LEU A CB 1 ? ATOM 67 C CG . LEU A 1 9 ? 2.222 5.444 3.795 1.000 18.050 ? 120 LEU A CG 1 ? ATOM 68 C CD1 . LEU A 1 9 ? 0.735 5.555 4.072 1.000 18.870 ? 120 LEU A CD1 1 ? ATOM 69 C CD2 . LEU A 1 9 ? 3.007 5.530 5.086 1.000 18.801 ? 120 LEU A CD2 1 ? ATOM 70 N N . PRO A 1 10 ? 1.686 5.873 0.042 1.000 17.625 ? 121 PRO A N 1 ? ATOM 71 C CA . PRO A 1 10 ? 2.125 7.045 -0.702 1.000 16.179 ? 121 PRO A CA 1 ? ATOM 72 C C . PRO A 1 10 ? 2.645 8.134 0.243 1.000 14.159 ? 121 PRO A C 1 ? ATOM 73 O O . PRO A 1 10 ? 2.140 8.286 1.321 1.000 13.457 ? 121 PRO A O 1 ? ATOM 74 C CB . PRO A 1 10 ? 0.893 7.538 -1.489 1.000 18.702 ? 121 PRO A CB 1 ? ATOM 75 C CG . PRO A 1 10 ? -0.236 6.573 -1.178 1.000 19.489 ? 121 PRO A CG 1 ? ATOM 76 C CD . PRO A 1 10 ? 0.238 5.606 -0.116 1.000 19.157 ? 121 PRO A CD 1 ? ATOM 77 N N . LEU A 1 11 ? 3.714 8.793 -0.186 1.000 12.201 ? 122 LEU A N 1 ? ATOM 78 C CA . LEU A 1 11 ? 4.341 9.958 0.470 1.000 12.384 ? 122 LEU A CA 1 ? ATOM 79 C C . LEU A 1 11 ? 4.198 11.093 -0.535 1.000 12.019 ? 122 LEU A C 1 ? ATOM 80 O O . LEU A 1 11 ? 5.062 11.322 -1.385 1.000 11.562 ? 122 LEU A O 1 ? ATOM 81 C CB . LEU A 1 11 ? 5.802 9.620 0.825 1.000 12.387 ? 122 LEU A CB 1 ? ATOM 82 C CG . LEU A 1 11 ? 6.027 8.276 1.539 1.000 13.023 ? 122 LEU A CG 1 ? ATOM 83 C CD1 . LEU A 1 11 ? 7.515 7.966 1.724 1.000 13.609 ? 122 LEU A CD1 1 ? ATOM 84 C CD2 . LEU A 1 11 ? 5.323 8.271 2.875 1.000 13.856 ? 122 LEU A CD2 1 ? ATOM 85 N N . PRO A 1 12 ? 3.050 11.804 -0.516 1.000 13.155 ? 123 PRO A N 1 ? ATOM 86 C CA . PRO A 1 12 ? 2.754 12.830 -1.514 1.000 12.686 ? 123 PRO A CA 1 ? ATOM 87 C C . PRO A 1 12 ? 3.817 13.936 -1.571 1.000 11.836 ? 123 PRO A C 1 ? ATOM 88 O O . PRO A 1 12 ? 4.044 14.648 -0.620 1.000 12.235 ? 123 PRO A O 1 ? ATOM 89 C CB . PRO A 1 12 ? 1.398 13.404 -1.042 1.000 13.855 ? 123 PRO A CB 1 ? ATOM 90 C CG . PRO A 1 12 ? 0.776 12.297 -0.227 1.000 13.264 ? 123 PRO A CG 1 ? ATOM 91 C CD . PRO A 1 12 ? 1.961 11.669 0.473 1.000 13.628 ? 123 PRO A CD 1 ? ATOM 92 N N . GLY A 1 13 ? 4.469 14.100 -2.717 1.000 12.202 ? 124 GLY A N 1 ? ATOM 93 C CA . GLY A 1 13 ? 5.490 15.156 -2.867 1.000 11.173 ? 124 GLY A CA 1 ? ATOM 94 C C . GLY A 1 13 ? 6.788 14.784 -2.185 1.000 10.771 ? 124 GLY A C 1 ? ATOM 95 O O . GLY A 1 13 ? 7.643 15.627 -2.068 1.000 10.547 ? 124 GLY A O 1 ? ATOM 96 N N . GLY A 1 14 ? 6.931 13.524 -1.811 1.000 11.529 ? 125 GLY A N 1 ? ATOM 97 C CA . GLY A 1 14 ? 8.161 12.902 -1.320 1.000 12.678 ? 125 GLY A CA 1 ? ATOM 98 C C . GLY A 1 14 ? 8.383 13.212 0.131 1.000 13.305 ? 125 GLY A C 1 ? ATOM 99 O O . GLY A 1 14 ? 7.486 13.687 0.792 1.000 15.301 ? 125 GLY A O 1 ? ATOM 100 N N . VAL A 1 15 ? 9.578 12.988 0.603 1.000 14.417 ? 126 VAL A N 1 ? ATOM 101 C CA . VAL A 1 15 ? 9.910 13.190 2.032 1.000 14.419 ? 126 VAL A CA 1 ? ATOM 102 C C . VAL A 1 15 ? 10.585 14.536 2.173 1.000 15.154 ? 126 VAL A C 1 ? ATOM 103 O O . VAL A 1 15 ? 11.081 15.101 1.151 1.000 15.159 ? 126 VAL A O 1 ? ATOM 104 C CB . VAL A 1 15 ? 10.731 12.024 2.606 1.000 14.278 ? 126 VAL A CB 1 ? ATOM 105 C CG1 . VAL A 1 15 ? 9.948 10.723 2.498 1.000 15.756 ? 126 VAL A CG1 1 ? ATOM 106 C CG2 . VAL A 1 15 ? 12.083 11.867 1.944 1.000 14.370 ? 126 VAL A CG2 1 ? ATOM 107 N N . VAL A 1 16 ? 10.599 15.005 3.407 1.000 15.499 ? 127 VAL A N 1 ? ATOM 108 C CA . VAL A 1 16 ? 11.147 16.317 3.794 1.000 16.970 ? 127 VAL A CA 1 ? ATOM 109 C C . VAL A 1 16 ? 11.661 16.138 5.220 1.000 17.269 ? 127 VAL A C 1 ? ATOM 110 O O . VAL A 1 16 ? 11.090 15.351 5.989 1.000 14.856 ? 127 VAL A O 1 ? ATOM 111 C CB . VAL A 1 16 ? 10.031 17.376 3.653 1.000 21.327 ? 127 VAL A CB 1 ? ATOM 112 C CG1 . VAL A 1 16 ? 8.953 17.208 4.714 1.000 22.767 ? 127 VAL A CG1 1 ? ATOM 113 C CG2 . VAL A 1 16 ? 10.562 18.795 3.660 1.000 23.823 ? 127 VAL A CG2 1 ? ATOM 114 N N . PRO A 1 17 ? 12.720 16.878 5.617 1.000 15.225 ? 128 PRO A N 1 ? ATOM 115 C CA . PRO A 1 17 ? 13.140 16.921 7.004 1.000 16.514 ? 128 PRO A CA 1 ? ATOM 116 C C . PRO A 1 17 ? 11.943 17.294 7.888 1.000 15.890 ? 128 PRO A C 1 ? ATOM 117 O O . PRO A 1 17 ? 11.110 18.074 7.459 1.000 15.569 ? 128 PRO A O 1 ? ATOM 118 C CB . PRO A 1 17 ? 14.312 17.932 7.017 1.000 16.940 ? 128 PRO A CB 1 ? ATOM 119 C CG . PRO A 1 17 ? 14.842 17.888 5.583 1.000 17.158 ? 128 PRO A CG 1 ? ATOM 120 C CD . PRO A 1 17 ? 13.582 17.705 4.750 1.000 17.306 ? 128 PRO A CD 1 ? ATOM 121 N N . ARG A 1 18 ? 11.882 16.665 9.058 1.000 16.038 ? 129 ARG A N 1 ? ATOM 122 C CA . ARG A 1 18 ? 10.825 16.783 10.105 1.000 18.678 ? 129 ARG A CA 1 ? ATOM 123 C C . ARG A 1 18 ? 9.610 15.897 9.810 1.000 18.372 ? 129 ARG A C 1 ? ATOM 124 O O . ARG A 1 18 ? 8.677 15.916 10.630 1.000 18.739 ? 129 ARG A O 1 ? ATOM 125 C CB . ARG A 1 18 ? 10.472 18.249 10.324 1.000 22.604 ? 129 ARG A CB 1 ? ATOM 126 C CG . ARG A 1 18 ? 11.667 18.993 10.903 1.000 28.086 ? 129 ARG A CG 1 ? ATOM 127 C CD . ARG A 1 18 ? 11.394 20.451 11.198 1.000 34.278 ? 129 ARG A CD 1 ? ATOM 128 N NE . ARG A 1 18 ? 10.494 20.574 12.328 1.000 38.166 ? 129 ARG A NE 1 ? ATOM 129 C CZ . ARG A 1 18 ? 10.127 21.719 12.905 1.000 44.159 ? 129 ARG A CZ 1 ? ATOM 130 N NH1 . ARG A 1 18 ? 10.613 22.880 12.486 1.000 46.811 ? 129 ARG A NH1 1 ? ATOM 131 N NH2 . ARG A 1 18 ? 9.275 21.692 13.919 1.000 42.573 ? 129 ARG A NH2 1 ? ATOM 132 N N . MET A 1 19 ? 9.627 15.100 8.736 1.000 16.860 ? 130 MET A N 1 ? ATOM 133 C CA . MET A 1 19 ? 8.568 14.107 8.464 1.000 16.436 ? 130 MET A CA 1 ? ATOM 134 C C . MET A 1 19 ? 8.840 12.847 9.302 1.000 14.341 ? 130 MET A C 1 ? ATOM 135 O O . MET A 1 19 ? 9.941 12.291 9.203 1.000 12.768 ? 130 MET A O 1 ? ATOM 136 C CB . MET A 1 19 ? 8.538 13.760 6.981 1.000 18.903 ? 130 MET A CB 1 ? ATOM 137 C CG . MET A 1 19 ? 7.396 12.884 6.593 1.000 22.666 ? 130 MET A CG 1 ? ATOM 138 S SD . MET A 1 19 ? 7.283 12.754 4.804 1.000 24.513 ? 130 MET A SD 1 ? ATOM 139 C CE . MET A 1 19 ? 5.649 12.028 4.676 1.000 24.530 ? 130 MET A CE 1 ? ATOM 140 N N . LEU A 1 20 ? 7.868 12.452 10.131 1.000 14.054 ? 131 LEU A N 1 ? ATOM 141 C CA . LEU A 1 20 ? 7.927 11.264 11.017 1.000 14.404 ? 131 LEU A CA 1 ? ATOM 142 C C . LEU A 1 20 ? 6.976 10.181 10.490 1.000 14.551 ? 131 LEU A C 1 ? ATOM 143 O O . LEU A 1 20 ? 5.772 10.430 10.382 1.000 13.640 ? 131 LEU A O 1 ? ATOM 144 C CB . LEU A 1 20 ? 7.604 11.671 12.454 1.000 15.215 ? 131 LEU A CB 1 ? ATOM 145 C CG . LEU A 1 20 ? 7.627 10.536 13.476 1.000 15.539 ? 131 LEU A CG 1 ? ATOM 146 C CD1 . LEU A 1 20 ? 9.047 10.050 13.668 1.000 17.983 ? 131 LEU A CD1 1 ? ATOM 147 C CD2 . LEU A 1 20 ? 7.013 10.975 14.811 1.000 17.331 ? 131 LEU A CD2 1 ? ATOM 148 N N . ILE A 1 21 ? 7.520 9.000 10.203 1.000 13.741 ? 132 ILE A N 1 ? ATOM 149 C CA . ILE A 1 21 ? 6.734 7.847 9.720 1.000 14.135 ? 132 ILE A CA 1 ? ATOM 150 C C . ILE A 1 21 ? 6.706 6.816 10.832 1.000 14.166 ? 132 ILE A C 1 ? ATOM 151 O O . ILE A 1 21 ? 7.774 6.492 11.327 1.000 12.990 ? 132 ILE A O 1 ? ATOM 152 C CB . ILE A 1 21 ? 7.275 7.304 8.399 1.000 16.714 ? 132 ILE A CB 1 ? ATOM 153 C CG1 . ILE A 1 21 ? 7.272 8.416 7.346 1.000 18.606 ? 132 ILE A CG1 1 ? ATOM 154 C CG2 . ILE A 1 21 ? 6.466 6.071 7.980 1.000 17.409 ? 132 ILE A CG2 1 ? ATOM 155 C CD1 . ILE A 1 21 ? 8.436 8.388 6.443 1.000 22.339 ? 132 ILE A CD1 1 ? ATOM 156 N N . THR A 1 22 ? 5.500 6.406 11.238 1.000 13.439 ? 133 THR A N 1 ? ATOM 157 C CA . THR A 1 22 ? 5.288 5.441 12.334 1.000 13.773 ? 133 THR A CA 1 ? ATOM 158 C C . THR A 1 22 ? 4.622 4.189 11.760 1.000 14.115 ? 133 THR A C 1 ? ATOM 159 O O . THR A 1 22 ? 3.560 4.301 11.111 1.000 14.080 ? 133 THR A O 1 ? ATOM 160 C CB . THR A 1 22 ? 4.478 6.062 13.475 1.000 14.010 ? 133 THR A CB 1 ? ATOM 161 O OG1 . THR A 1 22 ? 5.142 7.250 13.906 1.000 13.935 ? 133 THR A OG1 1 ? ATOM 162 C CG2 . THR A 1 22 ? 4.334 5.112 14.642 1.000 14.577 ? 133 THR A CG2 1 ? ATOM 163 N N . ILE A 1 23 ? 5.224 3.036 12.016 1.000 14.439 ? 134 ILE A N 1 ? ATOM 164 C CA . ILE A 1 23 ? 4.743 1.699 11.575 1.000 15.711 ? 134 ILE A CA 1 ? ATOM 165 C C . ILE A 1 23 ? 4.550 0.864 12.831 1.000 16.083 ? 134 ILE A C 1 ? ATOM 166 O O . ILE A 1 23 ? 5.543 0.763 13.622 1.000 13.960 ? 134 ILE A O 1 ? ATOM 167 C CB . ILE A 1 23 ? 5.724 1.057 10.578 1.000 16.699 ? 134 ILE A CB 1 ? ATOM 168 C CG1 . ILE A 1 23 ? 5.907 1.977 9.369 1.000 19.556 ? 134 ILE A CG1 1 ? ATOM 169 C CG2 . ILE A 1 23 ? 5.264 -0.332 10.158 1.000 16.715 ? 134 ILE A CG2 1 ? ATOM 170 C CD1 . ILE A 1 23 ? 7.138 1.708 8.601 1.000 23.439 ? 134 ILE A CD1 1 ? ATOM 171 N N . LEU A 1 24 ? 3.321 0.378 13.050 1.000 14.641 ? 135 LEU A N 1 ? ATOM 172 C CA . LEU A 1 24 ? 2.974 -0.484 14.203 1.000 15.448 ? 135 LEU A CA 1 ? ATOM 173 C C . LEU A 1 24 ? 2.628 -1.857 13.647 1.000 14.712 ? 135 LEU A C 1 ? ATOM 174 O O . LEU A 1 24 ? 1.854 -1.957 12.667 1.000 14.066 ? 135 LEU A O 1 ? ATOM 175 C CB . LEU A 1 24 ? 1.790 0.077 14.994 1.000 18.844 ? 135 LEU A CB 1 ? ATOM 176 C CG . LEU A 1 24 ? 2.048 1.365 15.764 1.000 22.671 ? 135 LEU A CG 1 ? ATOM 177 C CD1 . LEU A 1 24 ? 0.735 1.921 16.286 1.000 25.226 ? 135 LEU A CD1 1 ? ATOM 178 C CD2 . LEU A 1 24 ? 3.037 1.125 16.905 1.000 23.269 ? 135 LEU A CD2 1 ? ATOM 179 N N . GLY A 1 25 ? 3.137 -2.896 14.263 1.000 13.089 ? 136 GLY A N 1 ? ATOM 180 C CA . GLY A 1 25 ? 2.807 -4.244 13.782 1.000 14.129 ? 136 GLY A CA 1 ? ATOM 181 C C . GLY A 1 25 ? 3.185 -5.275 14.807 1.000 13.364 ? 136 GLY A C 1 ? ATOM 182 O O . GLY A 1 25 ? 3.615 -4.871 15.918 1.000 14.117 ? 136 GLY A O 1 ? ATOM 183 N N . THR A 1 26 ? 3.035 -6.533 14.439 1.000 13.324 ? 137 THR A N 1 ? ATOM 184 C CA . THR A 1 26 ? 3.519 -7.675 15.234 1.000 13.650 ? 137 THR A CA 1 ? ATOM 185 C C . THR A 1 26 ? 4.301 -8.584 14.303 1.000 13.606 ? 137 THR A C 1 ? ATOM 186 O O . THR A 1 26 ? 3.850 -8.860 13.148 1.000 11.353 ? 137 THR A O 1 ? ATOM 187 C CB . THR A 1 26 ? 2.372 -8.429 15.925 1.000 15.446 ? 137 THR A CB 1 ? ATOM 188 O OG1 . THR A 1 26 ? 1.683 -7.474 16.711 1.000 16.848 ? 137 THR A OG1 1 ? ATOM 189 C CG2 . THR A 1 26 ? 2.822 -9.550 16.841 1.000 16.011 ? 137 THR A CG2 1 ? ATOM 190 N N . VAL A 1 27 ? 5.461 -9.006 14.788 1.000 12.773 ? 138 VAL A N 1 ? ATOM 191 C CA . VAL A 1 27 ? 6.307 -9.950 14.038 1.000 13.542 ? 138 VAL A CA 1 ? ATOM 192 C C . VAL A 1 27 ? 5.634 -11.310 14.164 1.000 14.712 ? 138 VAL A C 1 ? ATOM 193 O O . VAL A 1 27 ? 5.303 -11.707 15.322 1.000 15.192 ? 138 VAL A O 1 ? ATOM 194 C CB . VAL A 1 27 ? 7.758 -10.006 14.537 1.000 12.369 ? 138 VAL A CB 1 ? ATOM 195 C CG1 . VAL A 1 27 ? 8.564 -10.894 13.622 1.000 12.671 ? 138 VAL A CG1 1 ? ATOM 196 C CG2 . VAL A 1 27 ? 8.394 -8.626 14.625 1.000 13.315 ? 138 VAL A CG2 1 ? ATOM 197 N N . LYS A 1 28 ? 5.506 -12.009 13.038 1.000 16.388 ? 139 LYS A N 1 ? ATOM 198 C CA . LYS A 1 28 ? 4.918 -13.364 13.034 1.000 20.174 ? 139 LYS A CA 1 ? ATOM 199 C C . LYS A 1 28 ? 5.876 -14.270 13.804 1.000 20.655 ? 139 LYS A C 1 ? ATOM 200 O O . LYS A 1 28 ? 7.086 -14.057 13.824 1.000 16.979 ? 139 LYS A O 1 ? ATOM 201 C CB . LYS A 1 28 ? 4.665 -13.824 11.601 1.000 21.599 ? 139 LYS A CB 1 ? ATOM 202 C CG . LYS A 1 28 ? 3.499 -13.109 10.931 1.000 26.856 ? 139 LYS A CG 1 ? ATOM 203 C CD . LYS A 1 28 ? 3.390 -13.405 9.465 1.000 31.026 ? 139 LYS A CD 1 ? ATOM 204 C CE . LYS A 1 28 ? 2.008 -13.089 8.939 1.000 38.203 ? 139 LYS A CE 1 ? ATOM 205 N NZ . LYS A 1 28 ? 1.769 -13.773 7.648 1.000 42.538 ? 139 LYS A NZ 1 ? ATOM 206 N N . PRO A 1 29 ? 5.362 -15.345 14.423 1.000 24.351 ? 140 PRO A N 1 ? ATOM 207 C CA . PRO A 1 29 ? 6.238 -16.381 14.973 1.000 25.521 ? 140 PRO A CA 1 ? ATOM 208 C C . PRO A 1 29 ? 7.034 -16.979 13.807 1.000 23.714 ? 140 PRO A C 1 ? ATOM 209 O O . PRO A 1 29 ? 6.502 -17.091 12.730 1.000 27.941 ? 140 PRO A O 1 ? ATOM 210 C CB . PRO A 1 29 ? 5.273 -17.422 15.584 1.000 24.645 ? 140 PRO A CB 1 ? ATOM 211 C CG . PRO A 1 29 ? 3.921 -16.732 15.636 1.000 25.564 ? 140 PRO A CG 1 ? ATOM 212 C CD . PRO A 1 29 ? 3.935 -15.653 14.565 1.000 23.672 ? 140 PRO A CD 1 ? ATOM 213 N N . ASN A 1 30 ? 8.278 -17.354 13.997 1.000 26.414 ? 141 ASN A N 1 ? ATOM 214 C CA . ASN A 1 30 ? 9.062 -17.969 12.875 1.000 30.200 ? 141 ASN A CA 1 ? ATOM 215 C C . ASN A 1 30 ? 9.227 -17.009 11.685 1.000 24.737 ? 141 ASN A C 1 ? ATOM 216 O O . ASN A 1 30 ? 9.383 -17.469 10.550 1.000 22.761 ? 141 ASN A O 1 ? ATOM 217 C CB . ASN A 1 30 ? 8.436 -19.270 12.365 1.000 35.166 ? 141 ASN A CB 1 ? ATOM 218 C CG . ASN A 1 30 ? 8.157 -20.228 13.499 1.000 39.588 ? 141 ASN A CG 1 ? ATOM 219 O OD1 . ASN A 1 30 ? 9.023 -20.445 14.354 1.000 43.477 ? 141 ASN A OD1 1 ? ATOM 220 N ND2 . ASN A 1 30 ? 6.941 -20.746 13.541 1.000 40.364 ? 141 ASN A ND2 1 ? ATOM 221 N N . ALA A 1 31 ? 9.262 -15.709 11.935 1.000 20.964 ? 142 ALA A N 1 ? ATOM 222 C CA . ALA A 1 31 ? 9.582 -14.702 10.904 1.000 18.787 ? 142 ALA A CA 1 ? ATOM 223 C C . ALA A 1 31 ? 10.974 -14.968 10.328 1.000 17.157 ? 142 ALA A C 1 ? ATOM 224 O O . ALA A 1 31 ? 11.864 -15.391 11.069 1.000 16.942 ? 142 ALA A O 1 ? ATOM 225 C CB . ALA A 1 31 ? 9.488 -13.323 11.511 1.000 17.939 ? 142 ALA A CB 1 ? ATOM 226 N N . ASN A 1 32 ? 11.143 -14.679 9.044 1.000 17.401 ? 143 ASN A N 1 ? ATOM 227 C CA A ASN A 1 32 ? 12.455 -14.718 8.349 0.500 18.125 ? 143 ASN A CA 1 ? ATOM 228 C CA B ASN A 1 32 ? 12.443 -14.717 8.317 0.500 18.082 ? 143 ASN A CA 1 ? ATOM 229 C C . ASN A 1 32 ? 12.913 -13.281 8.048 1.000 16.742 ? 143 ASN A C 1 ? ATOM 230 O O . ASN A 1 32 ? 14.064 -13.033 8.138 1.000 15.034 ? 143 ASN A O 1 ? ATOM 231 C CB A ASN A 1 32 ? 12.382 -15.584 7.086 0.500 19.328 ? 143 ASN A CB 1 ? ATOM 232 C CB B ASN A 1 32 ? 12.351 -15.442 6.964 0.500 19.132 ? 143 ASN A CB 1 ? ATOM 233 C CG A ASN A 1 32 ? 13.736 -15.795 6.449 0.500 20.757 ? 143 ASN A CG 1 ? ATOM 234 C CG B ASN A 1 32 ? 12.243 -16.947 7.060 0.500 20.315 ? 143 ASN A CG 1 ? ATOM 235 O OD1 A ASN A 1 32 ? 14.654 -16.287 7.092 0.500 25.236 ? 143 ASN A OD1 1 ? ATOM 236 O OD1 B ASN A 1 32 ? 12.386 -17.524 8.128 0.500 22.271 ? 143 ASN A OD1 1 ? ATOM 237 N ND2 A ASN A 1 32 ? 13.870 -15.428 5.189 0.500 21.559 ? 143 ASN A ND2 1 ? ATOM 238 N ND2 B ASN A 1 32 ? 11.995 -17.599 5.934 0.500 22.914 ? 143 ASN A ND2 1 ? ATOM 239 N N . ARG A 1 33 ? 12.012 -12.381 7.669 1.000 17.623 ? 144 ARG A N 1 ? ATOM 240 C CA . ARG A 1 33 ? 12.456 -11.052 7.176 1.000 17.634 ? 144 ARG A CA 1 ? ATOM 241 C C . ARG A 1 33 ? 11.356 -10.012 7.357 1.000 15.760 ? 144 ARG A C 1 ? ATOM 242 O O . ARG A 1 33 ? 10.195 -10.374 7.333 1.000 15.522 ? 144 ARG A O 1 ? ATOM 243 C CB . ARG A 1 33 ? 12.870 -11.142 5.708 1.000 20.383 ? 144 ARG A CB 1 ? ATOM 244 C CG . ARG A 1 33 ? 11.682 -11.324 4.771 1.000 25.260 ? 144 ARG A CG 1 ? ATOM 245 C CD . ARG A 1 33 ? 12.040 -11.440 3.301 1.000 28.934 ? 144 ARG A CD 1 ? ATOM 246 N NE . ARG A 1 33 ? 12.702 -10.263 2.720 1.000 28.869 ? 144 ARG A NE 1 ? ATOM 247 C CZ . ARG A 1 33 ? 12.101 -9.262 2.062 1.000 30.629 ? 144 ARG A CZ 1 ? ATOM 248 N NH1 . ARG A 1 33 ? 10.785 -9.184 1.983 1.000 33.680 ? 144 ARG A NH1 1 ? ATOM 249 N NH2 . ARG A 1 33 ? 12.825 -8.286 1.549 1.000 31.592 ? 144 ARG A NH2 1 ? ATOM 250 N N . ILE A 1 34 ? 11.770 -8.757 7.507 1.000 14.767 ? 145 ILE A N 1 ? ATOM 251 C CA . ILE A 1 34 ? 10.939 -7.538 7.382 1.000 14.656 ? 145 ILE A CA 1 ? ATOM 252 C C . ILE A 1 34 ? 11.663 -6.666 6.346 1.000 14.159 ? 145 ILE A C 1 ? ATOM 253 O O . ILE A 1 34 ? 12.902 -6.663 6.341 1.000 12.713 ? 145 ILE A O 1 ? ATOM 254 C CB . ILE A 1 34 ? 10.812 -6.804 8.737 1.000 15.047 ? 145 ILE A CB 1 ? ATOM 255 C CG1 . ILE A 1 34 ? 10.275 -7.706 9.854 1.000 16.509 ? 145 ILE A CG1 1 ? ATOM 256 C CG2 . ILE A 1 34 ? 9.967 -5.558 8.588 1.000 15.543 ? 145 ILE A CG2 1 ? ATOM 257 C CD1 . ILE A 1 34 ? 10.435 -7.087 11.244 1.000 17.228 ? 145 ILE A CD1 1 ? ATOM 258 N N . ALA A 1 35 ? 10.927 -5.897 5.543 1.000 13.099 ? 146 ALA A N 1 ? ATOM 259 C CA . ALA A 1 35 ? 11.552 -4.906 4.643 1.000 12.785 ? 146 ALA A CA 1 ? ATOM 260 C C . ALA A 1 35 ? 10.706 -3.640 4.576 1.000 13.365 ? 146 ALA A C 1 ? ATOM 261 O O . ALA A 1 35 ? 9.468 -3.732 4.385 1.000 13.896 ? 146 ALA A O 1 ? ATOM 262 C CB . ALA A 1 35 ? 11.742 -5.527 3.292 1.000 14.186 ? 146 ALA A CB 1 ? ATOM 263 N N . LEU A 1 36 ? 11.345 -2.487 4.774 1.000 13.548 ? 147 LEU A N 1 ? ATOM 264 C CA . LEU A 1 36 ? 10.795 -1.171 4.371 1.000 13.060 ? 147 LEU A CA 1 ? ATOM 265 C C . LEU A 1 36 ? 11.591 -0.718 3.136 1.000 12.634 ? 147 LEU A C 1 ? ATOM 266 O O . LEU A 1 36 ? 12.846 -0.738 3.166 1.000 12.155 ? 147 LEU A O 1 ? ATOM 267 C CB . LEU A 1 36 ? 10.917 -0.127 5.489 1.000 13.840 ? 147 LEU A CB 1 ? ATOM 268 C CG . LEU A 1 36 ? 10.425 -0.526 6.880 1.000 16.194 ? 147 LEU A CG 1 ? ATOM 269 C CD1 . LEU A 1 36 ? 10.511 0.645 7.849 1.000 17.304 ? 147 LEU A CD1 1 ? ATOM 270 C CD2 . LEU A 1 36 ? 9.039 -1.088 6.866 1.000 16.953 ? 147 LEU A CD2 1 ? ATOM 271 N N . ASP A 1 37 ? 10.870 -0.284 2.109 1.000 11.731 ? 148 ASP A N 1 ? ATOM 272 C CA . ASP A 1 37 ? 11.451 0.161 0.824 1.000 12.072 ? 148 ASP A CA 1 ? ATOM 273 C C . ASP A 1 37 ? 10.923 1.566 0.555 1.000 11.655 ? 148 ASP A C 1 ? ATOM 274 O O . ASP A 1 37 ? 9.762 1.718 0.106 1.000 11.326 ? 148 ASP A O 1 ? ATOM 275 C CB . ASP A 1 37 ? 11.114 -0.855 -0.272 1.000 11.969 ? 148 ASP A CB 1 ? ATOM 276 C CG . ASP A 1 37 ? 11.937 -2.132 -0.184 1.000 13.276 ? 148 ASP A CG 1 ? ATOM 277 O OD1 . ASP A 1 37 ? 13.161 -2.031 -0.233 1.000 14.376 ? 148 ASP A OD1 1 ? ATOM 278 O OD2 . ASP A 1 37 ? 11.359 -3.183 0.067 1.000 14.836 ? 148 ASP A OD2 1 ? ATOM 279 N N . PHE A 1 38 ? 11.729 2.579 0.816 1.000 11.851 ? 149 PHE A N 1 ? ATOM 280 C CA . PHE A 1 38 ? 11.430 3.959 0.356 1.000 11.682 ? 149 PHE A CA 1 ? ATOM 281 C C . PHE A 1 38 ? 11.851 4.061 -1.113 1.000 12.894 ? 149 PHE A C 1 ? ATOM 282 O O . PHE A 1 38 ? 13.069 3.982 -1.425 1.000 12.157 ? 149 PHE A O 1 ? ATOM 283 C CB . PHE A 1 38 ? 12.179 4.996 1.188 1.000 12.164 ? 149 PHE A CB 1 ? ATOM 284 C CG . PHE A 1 38 ? 11.691 5.128 2.604 1.000 12.147 ? 149 PHE A CG 1 ? ATOM 285 C CD1 . PHE A 1 38 ? 12.198 4.321 3.611 1.000 12.445 ? 149 PHE A CD1 1 ? ATOM 286 C CD2 . PHE A 1 38 ? 10.765 6.097 2.937 1.000 12.636 ? 149 PHE A CD2 1 ? ATOM 287 C CE1 . PHE A 1 38 ? 11.721 4.445 4.910 1.000 13.445 ? 149 PHE A CE1 1 ? ATOM 288 C CE2 . PHE A 1 38 ? 10.297 6.217 4.223 1.000 12.313 ? 149 PHE A CE2 1 ? ATOM 289 C CZ . PHE A 1 38 ? 10.787 5.400 5.212 1.000 13.344 ? 149 PHE A CZ 1 ? ATOM 290 N N . GLN A 1 39 ? 10.890 4.282 -1.999 1.000 12.225 ? 150 GLN A N 1 ? ATOM 291 C CA . GLN A 1 39 ? 11.118 4.182 -3.450 1.000 12.985 ? 150 GLN A CA 1 ? ATOM 292 C C . GLN A 1 39 ? 11.091 5.570 -4.090 1.000 11.865 ? 150 GLN A C 1 ? ATOM 293 O O . GLN A 1 39 ? 10.249 6.415 -3.700 1.000 9.694 ? 150 GLN A O 1 ? ATOM 294 C CB . GLN A 1 39 ? 10.064 3.285 -4.077 1.000 16.815 ? 150 GLN A CB 1 ? ATOM 295 C CG . GLN A 1 39 ? 10.123 1.885 -3.486 1.000 21.242 ? 150 GLN A CG 1 ? ATOM 296 C CD . GLN A 1 39 ? 10.232 0.805 -4.528 1.000 27.433 ? 150 GLN A CD 1 ? ATOM 297 O OE1 . GLN A 1 39 ? 10.956 0.916 -5.532 1.000 35.075 ? 150 GLN A OE1 1 ? ATOM 298 N NE2 . GLN A 1 39 ? 9.521 -0.276 -4.273 1.000 31.153 ? 150 GLN A NE2 1 ? ATOM 299 N N . ARG A 1 40 ? 12.011 5.765 -5.040 1.000 10.916 ? 151 ARG A N 1 ? ATOM 300 C CA . ARG A 1 40 ? 12.002 6.887 -6.011 1.000 11.022 ? 151 ARG A CA 1 ? ATOM 301 C C . ARG A 1 40 ? 11.761 6.256 -7.377 1.000 11.224 ? 151 ARG A C 1 ? ATOM 302 O O . ARG A 1 40 ? 12.740 5.759 -7.960 1.000 10.474 ? 151 ARG A O 1 ? ATOM 303 C CB . ARG A 1 40 ? 13.326 7.645 -5.994 1.000 11.478 ? 151 ARG A CB 1 ? ATOM 304 C CG . ARG A 1 40 ? 13.443 8.731 -7.060 1.000 12.446 ? 151 ARG A CG 1 ? ATOM 305 C CD . ARG A 1 40 ? 14.650 9.644 -6.919 1.000 14.336 ? 151 ARG A CD 1 ? ATOM 306 N NE . ARG A 1 40 ? 14.717 10.506 -8.100 1.000 13.956 ? 151 ARG A NE 1 ? ATOM 307 C CZ . ARG A 1 40 ? 15.562 10.359 -9.127 1.000 15.498 ? 151 ARG A CZ 1 ? ATOM 308 N NH1 . ARG A 1 40 ? 16.511 9.432 -9.115 1.000 15.626 ? 151 ARG A NH1 1 ? ATOM 309 N NH2 . ARG A 1 40 ? 15.431 11.138 -10.195 1.000 15.671 ? 151 ARG A NH2 1 ? ATOM 310 N N . GLY A 1 41 ? 10.504 6.120 -7.789 1.000 11.237 ? 152 GLY A N 1 ? ATOM 311 C CA . GLY A 1 41 ? 10.157 5.302 -8.968 1.000 11.891 ? 152 GLY A CA 1 ? ATOM 312 C C . GLY A 1 41 ? 10.650 3.866 -8.779 1.000 12.461 ? 152 GLY A C 1 ? ATOM 313 O O . GLY A 1 41 ? 10.389 3.299 -7.699 1.000 13.728 ? 152 GLY A O 1 ? ATOM 314 N N . ASN A 1 42 ? 11.424 3.330 -9.723 1.000 11.474 ? 153 ASN A N 1 ? ATOM 315 C CA . ASN A 1 42 ? 11.970 1.950 -9.627 1.000 11.844 ? 153 ASN A CA 1 ? ATOM 316 C C . ASN A 1 42 ? 13.140 1.871 -8.633 1.000 11.309 ? 153 ASN A C 1 ? ATOM 317 O O . ASN A 1 42 ? 13.512 0.759 -8.261 1.000 12.251 ? 153 ASN A O 1 ? ATOM 318 C CB . ASN A 1 42 ? 12.442 1.422 -10.979 1.000 12.247 ? 153 ASN A CB 1 ? ATOM 319 C CG . ASN A 1 42 ? 12.859 -0.044 -10.933 1.000 13.808 ? 153 ASN A CG 1 ? ATOM 320 O OD1 . ASN A 1 42 ? 12.035 -0.909 -10.630 1.000 13.988 ? 153 ASN A OD1 1 ? ATOM 321 N ND2 . ASN A 1 42 ? 14.122 -0.322 -11.207 1.000 12.766 ? 153 ASN A ND2 1 ? ATOM 322 N N . ASP A 1 43 ? 13.792 2.966 -8.303 1.000 10.897 ? 154 ASP A N 1 ? ATOM 323 C CA . ASP A 1 43 ? 14.972 2.965 -7.389 1.000 10.907 ? 154 ASP A CA 1 ? ATOM 324 C C . ASP A 1 43 ? 14.496 2.825 -5.945 1.000 11.283 ? 154 ASP A C 1 ? ATOM 325 O O . ASP A 1 43 ? 13.408 3.322 -5.643 1.000 11.569 ? 154 ASP A O 1 ? ATOM 326 C CB . ASP A 1 43 ? 15.809 4.225 -7.572 1.000 11.110 ? 154 ASP A CB 1 ? ATOM 327 C CG . ASP A 1 43 ? 16.661 4.212 -8.823 1.000 11.384 ? 154 ASP A CG 1 ? ATOM 328 O OD1 . ASP A 1 43 ? 16.700 3.200 -9.512 1.000 12.080 ? 154 ASP A OD1 1 ? ATOM 329 O OD2 . ASP A 1 43 ? 17.254 5.212 -9.081 1.000 12.172 ? 154 ASP A OD2 1 ? ATOM 330 N N . VAL A 1 44 ? 15.295 2.185 -5.092 1.000 11.702 ? 155 VAL A N 1 ? ATOM 331 C CA . VAL A 1 44 ? 15.023 2.119 -3.630 1.000 12.370 ? 155 VAL A CA 1 ? ATOM 332 C C . VAL A 1 44 ? 16.017 3.050 -2.973 1.000 11.356 ? 155 VAL A C 1 ? ATOM 333 O O . VAL A 1 44 ? 17.252 2.711 -2.958 1.000 12.475 ? 155 VAL A O 1 ? ATOM 334 C CB . VAL A 1 44 ? 15.053 0.691 -3.062 1.000 12.524 ? 155 VAL A CB 1 ? ATOM 335 C CG1 . VAL A 1 44 ? 14.693 0.672 -1.586 1.000 13.252 ? 155 VAL A CG1 1 ? ATOM 336 C CG2 . VAL A 1 44 ? 14.122 -0.243 -3.836 1.000 13.057 ? 155 VAL A CG2 1 ? ATOM 337 N N . ALA A 1 45 ? 15.533 4.201 -2.508 1.000 10.260 ? 156 ALA A N 1 ? ATOM 338 C CA . ALA A 1 45 ? 16.386 5.199 -1.842 1.000 10.195 ? 156 ALA A CA 1 ? ATOM 339 C C . ALA A 1 45 ? 16.947 4.592 -0.567 1.000 10.230 ? 156 ALA A C 1 ? ATOM 340 O O . ALA A 1 45 ? 18.094 4.869 -0.234 1.000 10.714 ? 156 ALA A O 1 ? ATOM 341 C CB . ALA A 1 45 ? 15.649 6.492 -1.549 1.000 10.935 ? 156 ALA A CB 1 ? ATOM 342 N N . PHE A 1 46 ? 16.117 3.852 0.154 1.000 10.036 ? 157 PHE A N 1 ? ATOM 343 C CA . PHE A 1 46 ? 16.446 3.321 1.495 1.000 10.259 ? 157 PHE A CA 1 ? ATOM 344 C C . PHE A 1 46 ? 15.639 2.051 1.684 1.000 9.986 ? 157 PHE A C 1 ? ATOM 345 O O . PHE A 1 46 ? 14.399 2.114 1.732 1.000 8.894 ? 157 PHE A O 1 ? ATOM 346 C CB . PHE A 1 46 ? 16.131 4.362 2.570 1.000 10.224 ? 157 PHE A CB 1 ? ATOM 347 C CG . PHE A 1 46 ? 16.341 3.932 3.987 1.000 10.728 ? 157 PHE A CG 1 ? ATOM 348 C CD1 . PHE A 1 46 ? 17.414 3.119 4.348 1.000 11.459 ? 157 PHE A CD1 1 ? ATOM 349 C CD2 . PHE A 1 46 ? 15.505 4.382 4.990 1.000 11.318 ? 157 PHE A CD2 1 ? ATOM 350 C CE1 . PHE A 1 46 ? 17.583 2.717 5.664 1.000 12.139 ? 157 PHE A CE1 1 ? ATOM 351 C CE2 . PHE A 1 46 ? 15.670 3.959 6.298 1.000 10.765 ? 157 PHE A CE2 1 ? ATOM 352 C CZ . PHE A 1 46 ? 16.734 3.175 6.647 1.000 11.037 ? 157 PHE A CZ 1 ? ATOM 353 N N . HIS A 1 47 ? 16.373 0.948 1.736 1.000 10.208 ? 158 HIS A N 1 ? ATOM 354 C CA . HIS A 1 47 ? 15.936 -0.438 2.023 1.000 10.090 ? 158 HIS A CA 1 ? ATOM 355 C C . HIS A 1 47 ? 16.395 -0.764 3.444 1.000 10.850 ? 158 HIS A C 1 ? ATOM 356 O O . HIS A 1 47 ? 17.616 -0.698 3.728 1.000 10.954 ? 158 HIS A O 1 ? ATOM 357 C CB . HIS A 1 47 ? 16.559 -1.367 0.976 1.000 10.615 ? 158 HIS A CB 1 ? ATOM 358 C CG . HIS A 1 47 ? 16.346 -2.836 1.175 1.000 10.964 ? 158 HIS A CG 1 ? ATOM 359 N ND1 . HIS A 1 47 ? 15.146 -3.432 0.924 1.000 11.396 ? 158 HIS A ND1 1 ? ATOM 360 C CD2 . HIS A 1 47 ? 17.209 -3.841 1.478 1.000 11.785 ? 158 HIS A CD2 1 ? ATOM 361 C CE1 . HIS A 1 47 ? 15.272 -4.747 1.103 1.000 12.108 ? 158 HIS A CE1 1 ? ATOM 362 N NE2 . HIS A 1 47 ? 16.508 -5.027 1.443 1.000 12.136 ? 158 HIS A NE2 1 ? ATOM 363 N N . PHE A 1 48 ? 15.450 -1.001 4.328 1.000 10.767 ? 159 PHE A N 1 ? ATOM 364 C CA . PHE A 1 48 ? 15.711 -1.369 5.729 1.000 11.242 ? 159 PHE A CA 1 ? ATOM 365 C C . PHE A 1 48 ? 15.192 -2.800 5.887 1.000 11.582 ? 159 PHE A C 1 ? ATOM 366 O O . PHE A 1 48 ? 13.974 -3.009 5.757 1.000 11.293 ? 159 PHE A O 1 ? ATOM 367 C CB . PHE A 1 48 ? 15.031 -0.365 6.636 1.000 11.310 ? 159 PHE A CB 1 ? ATOM 368 C CG . PHE A 1 48 ? 15.016 -0.731 8.094 1.000 10.754 ? 159 PHE A CG 1 ? ATOM 369 C CD1 . PHE A 1 48 ? 16.044 -0.360 8.931 1.000 11.776 ? 159 PHE A CD1 1 ? ATOM 370 C CD2 . PHE A 1 48 ? 13.937 -1.397 8.634 1.000 11.481 ? 159 PHE A CD2 1 ? ATOM 371 C CE1 . PHE A 1 48 ? 16.002 -0.657 10.288 1.000 12.528 ? 159 PHE A CE1 1 ? ATOM 372 C CE2 . PHE A 1 48 ? 13.900 -1.719 9.980 1.000 11.717 ? 159 PHE A CE2 1 ? ATOM 373 C CZ . PHE A 1 48 ? 14.920 -1.324 10.810 1.000 11.643 ? 159 PHE A CZ 1 ? ATOM 374 N N . ASN A 1 49 ? 16.087 -3.744 6.161 1.000 11.235 ? 160 ASN A N 1 ? ATOM 375 C CA . ASN A 1 49 ? 15.803 -5.185 5.998 1.000 12.525 ? 160 ASN A CA 1 ? ATOM 376 C C . ASN A 1 49 ? 16.320 -5.971 7.196 1.000 12.514 ? 160 ASN A C 1 ? ATOM 377 O O . ASN A 1 49 ? 17.383 -6.546 7.116 1.000 13.308 ? 160 ASN A O 1 ? ATOM 378 C CB . ASN A 1 49 ? 16.428 -5.688 4.696 1.000 12.419 ? 160 ASN A CB 1 ? ATOM 379 C CG . ASN A 1 49 ? 16.254 -7.160 4.417 1.000 12.683 ? 160 ASN A CG 1 ? ATOM 380 O OD1 . ASN A 1 49 ? 17.108 -7.739 3.739 1.000 13.690 ? 160 ASN A OD1 1 ? ATOM 381 N ND2 . ASN A 1 49 ? 15.181 -7.770 4.904 1.000 13.889 ? 160 ASN A ND2 1 ? ATOM 382 N N . PRO A 1 50 ? 15.572 -6.046 8.309 1.000 14.257 ? 161 PRO A N 1 ? ATOM 383 C CA . PRO A 1 50 ? 15.877 -7.014 9.363 1.000 13.622 ? 161 PRO A CA 1 ? ATOM 384 C C . PRO A 1 50 ? 15.766 -8.446 8.842 1.000 14.127 ? 161 PRO A C 1 ? ATOM 385 O O . PRO A 1 50 ? 14.736 -8.857 8.357 1.000 13.837 ? 161 PRO A O 1 ? ATOM 386 C CB . PRO A 1 50 ? 14.853 -6.732 10.461 1.000 15.320 ? 161 PRO A CB 1 ? ATOM 387 C CG . PRO A 1 50 ? 14.417 -5.283 10.180 1.000 14.415 ? 161 PRO A CG 1 ? ATOM 388 C CD . PRO A 1 50 ? 14.465 -5.153 8.663 1.000 13.456 ? 161 PRO A CD 1 ? ATOM 389 N N . ARG A 1 51 ? 16.825 -9.209 9.063 1.000 14.477 ? 162 ARG A N 1 ? ATOM 390 C CA . ARG A 1 51 ? 16.871 -10.641 8.716 1.000 15.108 ? 162 ARG A CA 1 ? ATOM 391 C C . ARG A 1 51 ? 17.006 -11.445 9.995 1.000 15.225 ? 162 ARG A C 1 ? ATOM 392 O O . ARG A 1 51 ? 17.987 -11.226 10.709 1.000 14.836 ? 162 ARG A O 1 ? ATOM 393 C CB . ARG A 1 51 ? 18.041 -10.918 7.778 1.000 15.542 ? 162 ARG A CB 1 ? ATOM 394 C CG . ARG A 1 51 ? 17.995 -10.067 6.520 1.000 16.311 ? 162 ARG A CG 1 ? ATOM 395 C CD . ARG A 1 51 ? 19.211 -10.274 5.640 1.000 17.007 ? 162 ARG A CD 1 ? ATOM 396 N NE . ARG A 1 51 ? 19.095 -9.468 4.429 1.000 17.548 ? 162 ARG A NE 1 ? ATOM 397 C CZ . ARG A 1 51 ? 19.955 -9.489 3.422 1.000 18.937 ? 162 ARG A CZ 1 ? ATOM 398 N NH1 . ARG A 1 51 ? 20.975 -10.334 3.435 1.000 20.649 ? 162 ARG A NH1 1 ? ATOM 399 N NH2 . ARG A 1 51 ? 19.789 -8.672 2.400 1.000 16.860 ? 162 ARG A NH2 1 ? ATOM 400 N N . PHE A 1 52 ? 16.073 -12.363 10.231 1.000 14.738 ? 163 PHE A N 1 ? ATOM 401 C CA . PHE A 1 52 ? 15.993 -13.128 11.496 1.000 15.886 ? 163 PHE A CA 1 ? ATOM 402 C C . PHE A 1 52 ? 16.909 -14.339 11.426 1.000 16.441 ? 163 PHE A C 1 ? ATOM 403 O O . PHE A 1 52 ? 17.230 -14.866 12.488 1.000 17.833 ? 163 PHE A O 1 ? ATOM 404 C CB . PHE A 1 52 ? 14.556 -13.565 11.775 1.000 15.607 ? 163 PHE A CB 1 ? ATOM 405 C CG . PHE A 1 52 ? 13.681 -12.435 12.245 1.000 16.587 ? 163 PHE A CG 1 ? ATOM 406 C CD1 . PHE A 1 52 ? 13.245 -11.470 11.354 1.000 16.094 ? 163 PHE A CD1 1 ? ATOM 407 C CD2 . PHE A 1 52 ? 13.317 -12.330 13.584 1.000 17.805 ? 163 PHE A CD2 1 ? ATOM 408 C CE1 . PHE A 1 52 ? 12.465 -10.417 11.782 1.000 15.822 ? 163 PHE A CE1 1 ? ATOM 409 C CE2 . PHE A 1 52 ? 12.525 -11.272 14.014 1.000 16.742 ? 163 PHE A CE2 1 ? ATOM 410 C CZ . PHE A 1 52 ? 12.111 -10.319 13.114 1.000 16.900 ? 163 PHE A CZ 1 ? ATOM 411 N N . ASN A 1 53 ? 17.273 -14.803 10.238 1.000 17.351 ? 164 ASN A N 1 ? ATOM 412 C CA . ASN A 1 53 ? 18.213 -15.951 10.161 1.000 19.912 ? 164 ASN A CA 1 ? ATOM 413 C C . ASN A 1 53 ? 19.135 -15.776 8.955 1.000 20.567 ? 164 ASN A C 1 ? ATOM 414 O O . ASN A 1 53 ? 18.866 -16.339 7.912 1.000 21.167 ? 164 ASN A O 1 ? ATOM 415 C CB . ASN A 1 53 ? 17.457 -17.280 10.154 1.000 21.330 ? 164 ASN A CB 1 ? ATOM 416 C CG . ASN A 1 53 ? 18.404 -18.466 10.096 1.000 25.016 ? 164 ASN A CG 1 ? ATOM 417 O OD1 . ASN A 1 53 ? 19.634 -18.309 10.108 1.000 26.998 ? 164 ASN A OD1 1 ? ATOM 418 N ND2 . ASN A 1 53 ? 17.850 -19.660 10.015 1.000 26.145 ? 164 ASN A ND2 1 ? ATOM 419 N N . GLU A 1 54 ? 20.209 -15.029 9.113 1.000 19.927 ? 165 GLU A N 1 ? ATOM 420 C CA . GLU A 1 54 ? 21.281 -15.006 8.109 1.000 20.032 ? 165 GLU A CA 1 ? ATOM 421 C C . GLU A 1 54 ? 22.478 -15.764 8.687 1.000 18.713 ? 165 GLU A C 1 ? ATOM 422 O O . GLU A 1 54 ? 23.189 -15.216 9.530 1.000 17.976 ? 165 GLU A O 1 ? ATOM 423 C CB . GLU A 1 54 ? 21.635 -13.573 7.733 1.000 22.737 ? 165 GLU A CB 1 ? ATOM 424 C CG . GLU A 1 54 ? 22.498 -13.574 6.491 1.000 25.152 ? 165 GLU A CG 1 ? ATOM 425 C CD . GLU A 1 54 ? 23.223 -12.286 6.232 1.000 26.279 ? 165 GLU A CD 1 ? ATOM 426 O OE1 . GLU A 1 54 ? 23.990 -11.860 7.098 1.000 32.214 ? 165 GLU A OE1 1 ? ATOM 427 O OE2 . GLU A 1 54 ? 23.017 -11.726 5.175 1.000 30.453 ? 165 GLU A OE2 1 ? ATOM 428 N N A ASN A 1 55 ? 22.679 -17.004 8.239 0.800 21.494 ? 166 ASN A N 1 ? ATOM 429 N N B ASN A 1 55 ? 22.694 -17.005 8.246 0.200 18.454 ? 166 ASN A N 1 ? ATOM 430 C CA A ASN A 1 55 ? 23.749 -17.893 8.757 0.800 23.590 ? 166 ASN A CA 1 ? ATOM 431 C CA B ASN A 1 55 ? 23.788 -17.866 8.767 0.200 18.254 ? 166 ASN A CA 1 ? ATOM 432 C C A ASN A 1 55 ? 23.618 -17.951 10.292 0.800 20.599 ? 166 ASN A C 1 ? ATOM 433 C C B ASN A 1 55 ? 23.632 -17.995 10.292 0.200 18.341 ? 166 ASN A C 1 ? ATOM 434 O O A ASN A 1 55 ? 24.621 -17.783 10.991 0.800 20.645 ? 166 ASN A O 1 ? ATOM 435 O O B ASN A 1 55 ? 24.660 -17.934 10.990 0.200 18.430 ? 166 ASN A O 1 ? ATOM 436 C CB A ASN A 1 55 ? 25.132 -17.448 8.263 0.800 28.482 ? 166 ASN A CB 1 ? ATOM 437 C CB B ASN A 1 55 ? 25.167 -17.306 8.396 0.200 17.939 ? 166 ASN A CB 1 ? ATOM 438 C CG A ASN A 1 55 ? 26.238 -18.375 8.735 0.800 36.436 ? 166 ASN A CG 1 ? ATOM 439 C CG B ASN A 1 55 ? 25.329 -17.008 6.919 0.200 17.663 ? 166 ASN A CG 1 ? ATOM 440 O OD1 A ASN A 1 55 ? 26.070 -19.601 8.740 0.800 39.429 ? 166 ASN A OD1 1 ? ATOM 441 O OD1 B ASN A 1 55 ? 25.179 -17.890 6.081 0.200 17.527 ? 166 ASN A OD1 1 ? ATOM 442 N ND2 A ASN A 1 55 ? 27.355 -17.804 9.173 0.800 42.380 ? 166 ASN A ND2 1 ? ATOM 443 N ND2 B ASN A 1 55 ? 25.658 -15.769 6.589 0.200 17.455 ? 166 ASN A ND2 1 ? ATOM 444 N N . ASN A 1 56 ? 22.389 -18.128 10.779 1.000 18.735 ? 167 ASN A N 1 ? ATOM 445 C CA . ASN A 1 56 ? 22.032 -18.336 12.215 1.000 19.010 ? 167 ASN A CA 1 ? ATOM 446 C C . ASN A 1 56 ? 22.362 -17.104 13.054 1.000 18.981 ? 167 ASN A C 1 ? ATOM 447 O O . ASN A 1 56 ? 22.453 -17.240 14.252 1.000 19.810 ? 167 ASN A O 1 ? ATOM 448 C CB . ASN A 1 56 ? 22.650 -19.620 12.765 1.000 19.411 ? 167 ASN A CB 1 ? ATOM 449 C CG . ASN A 1 56 ? 22.134 -20.796 11.979 1.000 20.017 ? 167 ASN A CG 1 ? ATOM 450 O OD1 . ASN A 1 56 ? 20.921 -20.988 11.925 1.000 21.689 ? 167 ASN A OD1 1 ? ATOM 451 N ND2 . ASN A 1 56 ? 23.025 -21.506 11.314 1.000 18.538 ? 167 ASN A ND2 1 ? ATOM 452 N N . ARG A 1 57 ? 22.432 -15.926 12.441 1.000 19.205 ? 168 ARG A N 1 ? ATOM 453 C CA . ARG A 1 57 ? 22.539 -14.631 13.153 1.000 20.806 ? 168 ARG A CA 1 ? ATOM 454 C C . ARG A 1 57 ? 21.345 -13.765 12.738 1.000 19.569 ? 168 ARG A C 1 ? ATOM 455 O O . ARG A 1 57 ? 20.756 -14.026 11.687 1.000 16.843 ? 168 ARG A O 1 ? ATOM 456 C CB . ARG A 1 57 ? 23.881 -13.960 12.854 1.000 24.414 ? 168 ARG A CB 1 ? ATOM 457 C CG . ARG A 1 57 ? 25.041 -14.660 13.544 1.000 29.105 ? 168 ARG A CG 1 ? ATOM 458 C CD . ARG A 1 57 ? 26.187 -14.896 12.607 1.000 35.072 ? 168 ARG A CD 1 ? ATOM 459 N NE . ARG A 1 57 ? 27.281 -15.659 13.217 1.000 39.078 ? 168 ARG A NE 1 ? ATOM 460 C CZ . ARG A 1 57 ? 28.501 -15.179 13.471 1.000 40.669 ? 168 ARG A CZ 1 ? ATOM 461 N NH1 . ARG A 1 57 ? 28.809 -13.919 13.210 1.000 39.246 ? 168 ARG A NH1 1 ? ATOM 462 N NH2 . ARG A 1 57 ? 29.424 -15.975 13.975 1.000 44.735 ? 168 ARG A NH2 1 ? ATOM 463 N N . ARG A 1 58 ? 20.988 -12.805 13.589 1.000 18.743 ? 169 ARG A N 1 ? ATOM 464 C CA . ARG A 1 58 ? 19.939 -11.778 13.327 1.000 19.364 ? 169 ARG A CA 1 ? ATOM 465 C C . ARG A 1 58 ? 20.681 -10.483 13.008 1.000 17.169 ? 169 ARG A C 1 ? ATOM 466 O O . ARG A 1 58 ? 21.563 -10.092 13.792 1.000 16.464 ? 169 ARG A O 1 ? ATOM 467 C CB . ARG A 1 58 ? 19.002 -11.670 14.533 1.000 21.614 ? 169 ARG A CB 1 ? ATOM 468 C CG . ARG A 1 58 ? 18.611 -13.025 15.099 1.000 22.740 ? 169 ARG A CG 1 ? ATOM 469 C CD . ARG A 1 58 ? 17.383 -12.993 15.966 1.000 28.424 ? 169 ARG A CD 1 ? ATOM 470 N NE . ARG A 1 58 ? 17.579 -12.359 17.273 1.000 33.274 ? 169 ARG A NE 1 ? ATOM 471 C CZ . ARG A 1 58 ? 16.598 -12.035 18.125 1.000 38.106 ? 169 ARG A CZ 1 ? ATOM 472 N NH1 . ARG A 1 58 ? 15.323 -12.265 17.817 1.000 37.978 ? 169 ARG A NH1 1 ? ATOM 473 N NH2 . ARG A 1 58 ? 16.910 -11.461 19.277 1.000 38.822 ? 169 ARG A NH2 1 ? ATOM 474 N N . VAL A 1 59 ? 20.417 -9.912 11.840 1.000 14.879 ? 170 VAL A N 1 ? ATOM 475 C CA . VAL A 1 59 ? 21.150 -8.712 11.355 1.000 16.244 ? 170 VAL A CA 1 ? ATOM 476 C C . VAL A 1 59 ? 20.158 -7.793 10.626 1.000 15.756 ? 170 VAL A C 1 ? ATOM 477 O O . VAL A 1 59 ? 19.147 -8.281 10.053 1.000 13.964 ? 170 VAL A O 1 ? ATOM 478 C CB . VAL A 1 59 ? 22.321 -9.115 10.453 1.000 17.354 ? 170 VAL A CB 1 ? ATOM 479 C CG1 . VAL A 1 59 ? 21.853 -9.814 9.192 1.000 18.524 ? 170 VAL A CG1 1 ? ATOM 480 C CG2 . VAL A 1 59 ? 23.210 -7.931 10.113 1.000 20.495 ? 170 VAL A CG2 1 ? ATOM 481 N N . ILE A 1 60 ? 20.449 -6.500 10.673 1.000 15.294 ? 171 ILE A N 1 ? ATOM 482 C CA . ILE A 1 60 ? 19.729 -5.495 9.861 1.000 14.932 ? 171 ILE A CA 1 ? ATOM 483 C C . ILE A 1 60 ? 20.641 -5.066 8.718 1.000 14.084 ? 171 ILE A C 1 ? ATOM 484 O O . ILE A 1 60 ? 21.805 -4.634 8.945 1.000 13.827 ? 171 ILE A O 1 ? ATOM 485 C CB . ILE A 1 60 ? 19.237 -4.349 10.751 1.000 17.685 ? 171 ILE A CB 1 ? ATOM 486 C CG1 . ILE A 1 60 ? 18.305 -4.901 11.836 1.000 19.873 ? 171 ILE A CG1 1 ? ATOM 487 C CG2 . ILE A 1 60 ? 18.549 -3.307 9.900 1.000 17.630 ? 171 ILE A CG2 1 ? ATOM 488 C CD1 . ILE A 1 60 ? 18.110 -3.997 13.011 1.000 22.024 ? 171 ILE A CD1 1 ? ATOM 489 N N . VAL A 1 61 ? 20.137 -5.239 7.511 1.000 13.720 ? 172 VAL A N 1 ? ATOM 490 C CA . VAL A 1 61 ? 20.812 -4.808 6.271 1.000 14.181 ? 172 VAL A CA 1 ? ATOM 491 C C . VAL A 1 61 ? 20.086 -3.544 5.787 1.000 12.913 ? 172 VAL A C 1 ? ATOM 492 O O . VAL A 1 61 ? 18.844 -3.534 5.772 1.000 11.842 ? 172 VAL A O 1 ? ATOM 493 C CB . VAL A 1 61 ? 20.814 -5.929 5.218 1.000 15.091 ? 172 VAL A CB 1 ? ATOM 494 C CG1 . VAL A 1 61 ? 21.423 -5.415 3.916 1.000 16.127 ? 172 VAL A CG1 1 ? ATOM 495 C CG2 . VAL A 1 61 ? 21.564 -7.150 5.732 1.000 15.983 ? 172 VAL A CG2 1 ? ATOM 496 N N . CYS A 1 62 ? 20.859 -2.495 5.524 1.000 13.760 ? 173 CYS A N 1 ? ATOM 497 C CA . CYS A 1 62 ? 20.414 -1.248 4.855 1.000 13.149 ? 173 CYS A CA 1 ? ATOM 498 C C . CYS A 1 62 ? 21.153 -1.073 3.530 1.000 12.461 ? 173 CYS A C 1 ? ATOM 499 O O . CYS A 1 62 ? 22.404 -1.330 3.488 1.000 12.607 ? 173 CYS A O 1 ? ATOM 500 C CB . CYS A 1 62 ? 20.673 -0.067 5.773 1.000 14.853 ? 173 CYS A CB 1 ? ATOM 501 S SG . CYS A 1 62 ? 19.628 -0.184 7.239 1.000 16.602 ? 173 CYS A SG 1 ? ATOM 502 N N . ASN A 1 63 ? 20.455 -0.633 2.493 1.000 10.364 ? 174 ASN A N 1 ? ATOM 503 C CA . ASN A 1 63 ? 21.085 -0.449 1.168 1.000 11.732 ? 174 ASN A CA 1 ? ATOM 504 C C . ASN A 1 63 ? 20.208 0.477 0.319 1.000 11.436 ? 174 ASN A C 1 ? ATOM 505 O O . ASN A 1 63 ? 19.108 0.908 0.768 1.000 11.791 ? 174 ASN A O 1 ? ATOM 506 C CB . ASN A 1 63 ? 21.403 -1.811 0.510 1.000 11.552 ? 174 ASN A CB 1 ? ATOM 507 C CG . ASN A 1 63 ? 22.572 -1.783 -0.460 1.000 12.262 ? 174 ASN A CG 1 ? ATOM 508 O OD1 . ASN A 1 63 ? 23.067 -0.720 -0.837 1.000 12.499 ? 174 ASN A OD1 1 ? ATOM 509 N ND2 . ASN A 1 63 ? 23.051 -2.953 -0.871 1.000 12.745 ? 174 ASN A ND2 1 ? ATOM 510 N N . THR A 1 64 ? 20.728 0.787 -0.856 1.000 11.023 ? 175 THR A N 1 ? ATOM 511 C CA . THR A 1 64 ? 20.122 1.610 -1.913 1.000 11.311 ? 175 THR A CA 1 ? ATOM 512 C C . THR A 1 64 ? 20.201 0.820 -3.222 1.000 12.711 ? 175 THR A C 1 ? ATOM 513 O O . THR A 1 64 ? 21.267 0.190 -3.470 1.000 12.474 ? 175 THR A O 1 ? ATOM 514 C CB . THR A 1 64 ? 20.833 2.958 -1.989 1.000 11.035 ? 175 THR A CB 1 ? ATOM 515 O OG1 . THR A 1 64 ? 20.524 3.675 -0.783 1.000 11.193 ? 175 THR A OG1 1 ? ATOM 516 C CG2 . THR A 1 64 ? 20.400 3.718 -3.220 1.000 10.899 ? 175 THR A CG2 1 ? ATOM 517 N N . LYS A 1 65 ? 19.117 0.813 -3.988 1.000 13.104 ? 176 LYS A N 1 ? ATOM 518 C CA . LYS A 1 65 ? 19.078 0.164 -5.313 1.000 14.304 ? 176 LYS A CA 1 ? ATOM 519 C C . LYS A 1 65 ? 18.928 1.234 -6.382 1.000 14.067 ? 176 LYS A C 1 ? ATOM 520 O O . LYS A 1 65 ? 17.894 1.917 -6.364 1.000 13.204 ? 176 LYS A O 1 ? ATOM 521 C CB . LYS A 1 65 ? 17.936 -0.853 -5.413 1.000 15.496 ? 176 LYS A CB 1 ? ATOM 522 C CG . LYS A 1 65 ? 18.085 -1.745 -6.647 1.000 18.902 ? 176 LYS A CG 1 ? ATOM 523 C CD . LYS A 1 65 ? 17.212 -2.938 -6.669 1.000 21.887 ? 176 LYS A CD 1 ? ATOM 524 C CE . LYS A 1 65 ? 15.766 -2.585 -6.858 1.000 27.000 ? 176 LYS A CE 1 ? ATOM 525 N NZ . LYS A 1 65 ? 14.995 -3.834 -7.090 1.000 30.038 ? 176 LYS A NZ 1 ? ATOM 526 N N . LEU A 1 66 ? 19.937 1.378 -7.248 1.000 14.274 ? 177 LEU A N 1 ? ATOM 527 C CA . LEU A 1 66 ? 19.922 2.345 -8.376 1.000 15.604 ? 177 LEU A CA 1 ? ATOM 528 C C . LEU A 1 66 ? 19.981 1.588 -9.692 1.000 16.422 ? 177 LEU A C 1 ? ATOM 529 O O . LEU A 1 66 ? 20.903 0.788 -9.860 1.000 14.936 ? 177 LEU A O 1 ? ATOM 530 C CB . LEU A 1 66 ? 21.096 3.320 -8.248 1.000 16.188 ? 177 LEU A CB 1 ? ATOM 531 C CG . LEU A 1 66 ? 21.160 4.056 -6.916 1.000 16.681 ? 177 LEU A CG 1 ? ATOM 532 C CD1 . LEU A 1 66 ? 22.457 4.838 -6.771 1.000 17.236 ? 177 LEU A CD1 1 ? ATOM 533 C CD2 . LEU A 1 66 ? 19.929 4.963 -6.769 1.000 18.843 ? 177 LEU A CD2 1 ? ATOM 534 N N . ASP A 1 67 ? 19.039 1.850 -10.592 1.000 16.439 ? 178 ASP A N 1 ? ATOM 535 C CA . ASP A 1 67 ? 19.040 1.242 -11.943 1.000 18.559 ? 178 ASP A CA 1 ? ATOM 536 C C . ASP A 1 67 ? 19.135 -0.271 -11.793 1.000 18.792 ? 178 ASP A C 1 ? ATOM 537 O O . ASP A 1 67 ? 19.904 -0.892 -12.548 1.000 17.261 ? 178 ASP A O 1 ? ATOM 538 C CB . ASP A 1 67 ? 20.182 1.778 -12.816 1.000 19.958 ? 178 ASP A CB 1 ? ATOM 539 C CG . ASP A 1 67 ? 19.966 3.213 -13.231 1.000 20.730 ? 178 ASP A CG 1 ? ATOM 540 O OD1 . ASP A 1 67 ? 18.804 3.630 -13.312 1.000 25.802 ? 178 ASP A OD1 1 ? ATOM 541 O OD2 . ASP A 1 67 ? 20.945 3.907 -13.393 1.000 24.785 ? 178 ASP A OD2 1 ? ATOM 542 N N . ASN A 1 68 ? 18.425 -0.815 -10.812 1.000 18.016 ? 179 ASN A N 1 ? ATOM 543 C CA . ASN A 1 68 ? 18.356 -2.265 -10.531 1.000 21.396 ? 179 ASN A CA 1 ? ATOM 544 C C . ASN A 1 68 ? 19.665 -2.858 -9.982 1.000 20.309 ? 179 ASN A C 1 ? ATOM 545 O O . ASN A 1 68 ? 19.777 -4.071 -9.993 1.000 24.711 ? 179 ASN A O 1 ? ATOM 546 C CB . ASN A 1 68 ? 17.925 -3.001 -11.798 1.000 23.952 ? 179 ASN A CB 1 ? ATOM 547 C CG . ASN A 1 68 ? 16.571 -3.645 -11.668 1.000 27.679 ? 179 ASN A CG 1 ? ATOM 548 O OD1 . ASN A 1 68 ? 15.670 -3.127 -10.991 1.000 28.928 ? 179 ASN A OD1 1 ? ATOM 549 N ND2 . ASN A 1 68 ? 16.436 -4.778 -12.339 1.000 30.067 ? 179 ASN A ND2 1 ? ATOM 550 N N . ASN A 1 69 ? 20.600 -2.082 -9.471 1.000 20.714 ? 180 ASN A N 1 ? ATOM 551 C CA . ASN A 1 69 ? 21.859 -2.604 -8.877 1.000 21.540 ? 180 ASN A CA 1 ? ATOM 552 C C . ASN A 1 69 ? 21.902 -2.189 -7.405 1.000 20.037 ? 180 ASN A C 1 ? ATOM 553 O O . ASN A 1 69 ? 21.785 -0.994 -7.130 1.000 17.794 ? 180 ASN A O 1 ? ATOM 554 C CB . ASN A 1 69 ? 23.105 -2.064 -9.572 1.000 24.662 ? 180 ASN A CB 1 ? ATOM 555 C CG . ASN A 1 69 ? 23.184 -2.449 -11.034 1.000 31.422 ? 180 ASN A CG 1 ? ATOM 556 O OD1 . ASN A 1 69 ? 23.312 -1.583 -11.896 1.000 39.157 ? 180 ASN A OD1 1 ? ATOM 557 N ND2 . ASN A 1 69 ? 23.059 -3.729 -11.330 1.000 32.547 ? 180 ASN A ND2 1 ? ATOM 558 N N . TRP A 1 70 ? 22.097 -3.136 -6.494 1.000 19.078 ? 181 TRP A N 1 ? ATOM 559 C CA . TRP A 1 70 ? 22.274 -2.831 -5.049 1.000 18.027 ? 181 TRP A CA 1 ? ATOM 560 C C . TRP A 1 70 ? 23.664 -2.220 -4.850 1.000 19.483 ? 181 TRP A C 1 ? ATOM 561 O O . TRP A 1 70 ? 24.591 -2.536 -5.632 1.000 20.237 ? 181 TRP A O 1 ? ATOM 562 C CB . TRP A 1 70 ? 22.029 -4.086 -4.198 1.000 17.064 ? 181 TRP A CB 1 ? ATOM 563 C CG . TRP A 1 70 ? 20.589 -4.494 -4.097 1.000 16.391 ? 181 TRP A CG 1 ? ATOM 564 C CD1 . TRP A 1 70 ? 19.989 -5.561 -4.704 1.000 16.617 ? 181 TRP A CD1 1 ? ATOM 565 C CD2 . TRP A 1 70 ? 19.539 -3.810 -3.392 1.000 15.845 ? 181 TRP A CD2 1 ? ATOM 566 N NE1 . TRP A 1 70 ? 18.652 -5.603 -4.383 1.000 16.844 ? 181 TRP A NE1 1 ? ATOM 567 C CE2 . TRP A 1 70 ? 18.351 -4.548 -3.577 1.000 15.687 ? 181 TRP A CE2 1 ? ATOM 568 C CE3 . TRP A 1 70 ? 19.514 -2.702 -2.539 1.000 16.003 ? 181 TRP A CE3 1 ? ATOM 569 C CZ2 . TRP A 1 70 ? 17.148 -4.201 -2.973 1.000 15.568 ? 181 TRP A CZ2 1 ? ATOM 570 C CZ3 . TRP A 1 70 ? 18.317 -2.340 -1.960 1.000 15.537 ? 181 TRP A CZ3 1 ? ATOM 571 C CH2 . TRP A 1 70 ? 17.152 -3.072 -2.187 1.000 15.380 ? 181 TRP A CH2 1 ? ATOM 572 N N . GLY A 1 71 ? 23.795 -1.302 -3.907 1.000 16.245 ? 182 GLY A N 1 ? ATOM 573 C CA . GLY A 1 71 ? 25.057 -0.661 -3.530 1.000 16.272 ? 182 GLY A CA 1 ? ATOM 574 C C . GLY A 1 71 ? 25.767 -1.375 -2.389 1.000 16.214 ? 182 GLY A C 1 ? ATOM 575 O O . GLY A 1 71 ? 25.528 -2.566 -2.162 1.000 15.534 ? 182 GLY A O 1 ? ATOM 576 N N . ARG A 1 72 ? 26.586 -0.641 -1.654 1.000 18.505 ? 183 ARG A N 1 ? ATOM 577 C CA . ARG A 1 72 ? 27.345 -1.153 -0.497 1.000 21.988 ? 183 ARG A CA 1 ? ATOM 578 C C . ARG A 1 72 ? 26.382 -1.285 0.677 1.000 19.588 ? 183 ARG A C 1 ? ATOM 579 O O . ARG A 1 72 ? 25.755 -0.301 1.001 1.000 15.659 ? 183 ARG A O 1 ? ATOM 580 C CB . ARG A 1 72 ? 28.476 -0.179 -0.180 1.000 27.264 ? 183 ARG A CB 1 ? ATOM 581 C CG . ARG A 1 72 ? 29.316 -0.558 1.034 1.000 38.174 ? 183 ARG A CG 1 ? ATOM 582 C CD . ARG A 1 72 ? 30.334 0.533 1.356 1.000 45.497 ? 183 ARG A CD 1 ? ATOM 583 N NE . ARG A 1 72 ? 29.800 1.653 2.143 1.000 53.191 ? 183 ARG A NE 1 ? ATOM 584 C CZ . ARG A 1 72 ? 29.258 2.786 1.664 1.000 58.585 ? 183 ARG A CZ 1 ? ATOM 585 N NH1 . ARG A 1 72 ? 29.136 3.005 0.361 1.000 61.059 ? 183 ARG A NH1 1 ? ATOM 586 N NH2 . ARG A 1 72 ? 28.826 3.708 2.511 1.000 57.025 ? 183 ARG A NH2 1 ? ATOM 587 N N . GLU A 1 73 ? 26.294 -2.465 1.288 1.000 17.466 ? 184 GLU A N 1 ? ATOM 588 C CA . GLU A 1 73 ? 25.366 -2.698 2.405 1.000 17.430 ? 184 GLU A CA 1 ? ATOM 589 C C . GLU A 1 73 ? 25.915 -1.987 3.635 1.000 17.034 ? 184 GLU A C 1 ? ATOM 590 O O . GLU A 1 73 ? 27.140 -1.935 3.805 1.000 16.509 ? 184 GLU A O 1 ? ATOM 591 C CB . GLU A 1 73 ? 25.228 -4.196 2.672 1.000 17.618 ? 184 GLU A CB 1 ? ATOM 592 C CG . GLU A 1 73 ? 24.600 -4.964 1.533 1.000 17.864 ? 184 GLU A CG 1 ? ATOM 593 C CD . GLU A 1 73 ? 24.295 -6.423 1.856 1.000 19.184 ? 184 GLU A CD 1 ? ATOM 594 O OE1 . GLU A 1 73 ? 24.907 -6.971 2.808 1.000 21.703 ? 184 GLU A OE1 1 ? ATOM 595 O OE2 . GLU A 1 73 ? 23.408 -6.997 1.221 1.000 18.896 ? 184 GLU A OE2 1 ? ATOM 596 N N . GLU A 1 74 ? 25.037 -1.492 4.497 1.000 15.346 ? 185 GLU A N 1 ? ATOM 597 C CA . GLU A 1 74 ? 25.374 -1.076 5.880 1.000 16.495 ? 185 GLU A CA 1 ? ATOM 598 C C . GLU A 1 74 ? 24.649 -2.053 6.815 1.000 18.021 ? 185 GLU A C 1 ? ATOM 599 O O . GLU A 1 74 ? 23.387 -2.213 6.707 1.000 18.678 ? 185 GLU A O 1 ? ATOM 600 C CB . GLU A 1 74 ? 24.966 0.388 6.130 1.000 16.667 ? 185 GLU A CB 1 ? ATOM 601 C CG . GLU A 1 74 ? 25.582 1.359 5.125 1.000 17.035 ? 185 GLU A CG 1 ? ATOM 602 C CD . GLU A 1 74 ? 25.279 2.830 5.312 1.000 15.922 ? 185 GLU A CD 1 ? ATOM 603 O OE1 . GLU A 1 74 ? 24.850 3.231 6.414 1.000 17.539 ? 185 GLU A OE1 1 ? ATOM 604 O OE2 . GLU A 1 74 ? 25.451 3.575 4.357 1.000 15.945 ? 185 GLU A OE2 1 ? ATOM 605 N N . ARG A 1 75 ? 25.409 -2.736 7.656 1.000 19.155 ? 186 ARG A N 1 ? ATOM 606 C CA . ARG A 1 75 ? 24.916 -3.857 8.493 1.000 20.126 ? 186 ARG A CA 1 ? ATOM 607 C C . ARG A 1 75 ? 24.967 -3.435 9.953 1.000 23.277 ? 186 ARG A C 1 ? ATOM 608 O O . ARG A 1 75 ? 25.960 -2.806 10.324 1.000 22.211 ? 186 ARG A O 1 ? ATOM 609 C CB . ARG A 1 75 ? 25.754 -5.101 8.220 1.000 20.321 ? 186 ARG A CB 1 ? ATOM 610 C CG . ARG A 1 75 ? 25.481 -5.690 6.856 1.000 20.811 ? 186 ARG A CG 1 ? ATOM 611 C CD . ARG A 1 75 ? 26.322 -6.902 6.521 1.000 20.207 ? 186 ARG A CD 1 ? ATOM 612 N NE . ARG A 1 75 ? 25.685 -7.590 5.404 1.000 20.476 ? 186 ARG A NE 1 ? ATOM 613 C CZ . ARG A 1 75 ? 25.019 -8.742 5.495 1.000 20.276 ? 186 ARG A CZ 1 ? ATOM 614 N NH1 . ARG A 1 75 ? 24.923 -9.361 6.655 1.000 21.118 ? 186 ARG A NH1 1 ? ATOM 615 N NH2 . ARG A 1 75 ? 24.471 -9.287 4.424 1.000 20.139 ? 186 ARG A NH2 1 ? ATOM 616 N N . GLN A 1 76 ? 23.887 -3.701 10.694 1.000 24.555 ? 187 GLN A N 1 ? ATOM 617 C CA . GLN A 1 76 ? 23.716 -3.384 12.136 1.000 24.671 ? 187 GLN A CA 1 ? ATOM 618 C C . GLN A 1 76 ? 23.400 -4.712 12.843 1.000 24.602 ? 187 GLN A C 1 ? ATOM 619 O O . GLN A 1 76 ? 22.405 -5.373 12.460 1.000 22.356 ? 187 GLN A O 1 ? ATOM 620 C CB . GLN A 1 76 ? 22.671 -2.271 12.277 1.000 26.770 ? 187 GLN A CB 1 ? ATOM 621 C CG . GLN A 1 76 ? 22.188 -1.972 13.696 1.000 27.569 ? 187 GLN A CG 1 ? ATOM 622 C CD . GLN A 1 76 ? 23.231 -1.373 14.617 1.000 32.352 ? 187 GLN A CD 1 ? ATOM 623 O OE1 . GLN A 1 76 ? 23.171 -0.193 14.943 1.000 41.365 ? 187 GLN A OE1 1 ? ATOM 624 N NE2 . GLN A 1 76 ? 24.170 -2.176 15.098 1.000 27.276 ? 187 GLN A NE2 1 ? ATOM 625 N N . SER A 1 77 ? 24.273 -5.138 13.769 1.000 23.311 ? 188 SER A N 1 ? ATOM 626 C CA . SER A 1 77 ? 24.094 -6.359 14.603 1.000 21.666 ? 188 SER A CA 1 ? ATOM 627 C C . SER A 1 77 ? 23.149 -6.098 15.786 1.000 19.468 ? 188 SER A C 1 ? ATOM 628 O O . SER A 1 77 ? 22.611 -7.072 16.345 1.000 20.574 ? 188 SER A O 1 ? ATOM 629 C CB . SER A 1 77 ? 25.435 -6.889 15.059 1.000 24.695 ? 188 SER A CB 1 ? ATOM 630 O OG . SER A 1 77 ? 26.162 -5.822 15.666 1.000 25.560 ? 188 SER A OG 1 ? ATOM 631 N N . VAL A 1 78 ? 22.901 -4.846 16.162 1.000 18.376 ? 189 VAL A N 1 ? ATOM 632 C CA . VAL A 1 78 ? 21.882 -4.544 17.202 1.000 17.922 ? 189 VAL A CA 1 ? ATOM 633 C C . VAL A 1 78 ? 20.508 -4.868 16.631 1.000 16.844 ? 189 VAL A C 1 ? ATOM 634 O O . VAL A 1 78 ? 20.193 -4.315 15.603 1.000 16.855 ? 189 VAL A O 1 ? ATOM 635 C CB . VAL A 1 78 ? 21.966 -3.098 17.696 1.000 19.177 ? 189 VAL A CB 1 ? ATOM 636 C CG1 . VAL A 1 78 ? 20.845 -2.806 18.686 1.000 21.409 ? 189 VAL A CG1 1 ? ATOM 637 C CG2 . VAL A 1 78 ? 23.323 -2.859 18.336 1.000 23.078 ? 189 VAL A CG2 1 ? ATOM 638 N N . PHE A 1 79 ? 19.769 -5.796 17.242 1.000 15.241 ? 190 PHE A N 1 ? ATOM 639 C CA . PHE A 1 79 ? 18.543 -6.375 16.645 1.000 15.243 ? 190 PHE A CA 1 ? ATOM 640 C C . PHE A 1 79 ? 17.400 -6.320 17.653 1.000 15.689 ? 190 PHE A C 1 ? ATOM 641 O O . PHE A 1 79 ? 17.240 -7.196 18.503 1.000 14.616 ? 190 PHE A O 1 ? ATOM 642 C CB . PHE A 1 79 ? 18.820 -7.774 16.108 1.000 13.850 ? 190 PHE A CB 1 ? ATOM 643 C CG . PHE A 1 79 ? 17.772 -8.291 15.156 1.000 13.505 ? 190 PHE A CG 1 ? ATOM 644 C CD1 . PHE A 1 79 ? 17.899 -8.100 13.788 1.000 13.181 ? 190 PHE A CD1 1 ? ATOM 645 C CD2 . PHE A 1 79 ? 16.671 -8.996 15.625 1.000 14.064 ? 190 PHE A CD2 1 ? ATOM 646 C CE1 . PHE A 1 79 ? 16.961 -8.616 12.913 1.000 12.504 ? 190 PHE A CE1 1 ? ATOM 647 C CE2 . PHE A 1 79 ? 15.711 -9.482 14.744 1.000 13.707 ? 190 PHE A CE2 1 ? ATOM 648 C CZ . PHE A 1 79 ? 15.874 -9.308 13.388 1.000 12.285 ? 190 PHE A CZ 1 ? ATOM 649 N N . PRO A 1 80 ? 16.574 -5.249 17.624 1.000 16.042 ? 191 PRO A N 1 ? ATOM 650 C CA . PRO A 1 80 ? 15.558 -5.092 18.654 1.000 16.472 ? 191 PRO A CA 1 ? ATOM 651 C C . PRO A 1 80 ? 14.262 -5.877 18.415 1.000 16.522 ? 191 PRO A C 1 ? ATOM 652 O O . PRO A 1 80 ? 13.476 -5.870 19.280 1.000 21.357 ? 191 PRO A O 1 ? ATOM 653 C CB . PRO A 1 80 ? 15.309 -3.578 18.645 1.000 17.766 ? 191 PRO A CB 1 ? ATOM 654 C CG . PRO A 1 80 ? 15.592 -3.143 17.234 1.000 17.261 ? 191 PRO A CG 1 ? ATOM 655 C CD . PRO A 1 80 ? 16.715 -4.055 16.778 1.000 16.850 ? 191 PRO A CD 1 ? ATOM 656 N N . PHE A 1 81 ? 14.076 -6.529 17.275 1.000 15.261 ? 192 PHE A N 1 ? ATOM 657 C CA . PHE A 1 81 ? 12.860 -7.307 16.962 1.000 15.533 ? 192 PHE A CA 1 ? ATOM 658 C C . PHE A 1 81 ? 12.947 -8.689 17.615 1.000 15.959 ? 192 PHE A C 1 ? ATOM 659 O O . PHE A 1 81 ? 14.057 -9.236 17.768 1.000 15.865 ? 192 PHE A O 1 ? ATOM 660 C CB . PHE A 1 81 ? 12.691 -7.393 15.445 1.000 16.177 ? 192 PHE A CB 1 ? ATOM 661 C CG . PHE A 1 81 ? 12.675 -6.061 14.738 1.000 14.632 ? 192 PHE A CG 1 ? ATOM 662 C CD1 . PHE A 1 81 ? 11.503 -5.317 14.661 1.000 14.723 ? 192 PHE A CD1 1 ? ATOM 663 C CD2 . PHE A 1 81 ? 13.819 -5.550 14.144 1.000 14.539 ? 192 PHE A CD2 1 ? ATOM 664 C CE1 . PHE A 1 81 ? 11.471 -4.096 14.009 1.000 14.527 ? 192 PHE A CE1 1 ? ATOM 665 C CE2 . PHE A 1 81 ? 13.780 -4.346 13.460 1.000 14.519 ? 192 PHE A CE2 1 ? ATOM 666 C CZ . PHE A 1 81 ? 12.603 -3.618 13.389 1.000 14.199 ? 192 PHE A CZ 1 ? ATOM 667 N N . GLU A 1 82 ? 11.787 -9.249 17.949 1.000 15.867 ? 193 GLU A N 1 ? ATOM 668 C CA A GLU A 1 82 ? 11.641 -10.643 18.453 0.700 16.999 ? 193 GLU A CA 1 ? ATOM 669 C CA B GLU A 1 82 ? 11.624 -10.638 18.456 0.300 15.200 ? 193 GLU A CA 1 ? ATOM 670 C C . GLU A 1 82 ? 10.400 -11.250 17.789 1.000 15.991 ? 193 GLU A C 1 ? ATOM 671 O O . GLU A 1 82 ? 9.333 -10.571 17.778 1.000 15.185 ? 193 GLU A O 1 ? ATOM 672 C CB A GLU A 1 82 ? 11.557 -10.673 19.987 0.700 19.279 ? 193 GLU A CB 1 ? ATOM 673 C CB B GLU A 1 82 ? 11.376 -10.679 19.961 0.300 14.429 ? 193 GLU A CB 1 ? ATOM 674 C CG A GLU A 1 82 ? 12.401 -9.601 20.689 0.700 22.149 ? 193 GLU A CG 1 ? ATOM 675 C CG B GLU A 1 82 ? 12.616 -10.455 20.789 0.300 13.813 ? 193 GLU A CG 1 ? ATOM 676 C CD A GLU A 1 82 ? 12.514 -9.628 22.216 0.700 24.371 ? 193 GLU A CD 1 ? ATOM 677 C CD B GLU A 1 82 ? 13.661 -11.543 20.671 0.300 12.927 ? 193 GLU A CD 1 ? ATOM 678 O OE1 A GLU A 1 82 ? 13.310 -10.468 22.728 0.700 25.344 ? 193 GLU A OE1 1 ? ATOM 679 O OE1 B GLU A 1 82 ? 13.306 -12.698 20.296 0.300 12.071 ? 193 GLU A OE1 1 ? ATOM 680 O OE2 A GLU A 1 82 ? 11.864 -8.755 22.898 0.700 23.320 ? 193 GLU A OE2 1 ? ATOM 681 O OE2 B GLU A 1 82 ? 14.824 -11.225 20.949 0.300 12.047 ? 193 GLU A OE2 1 ? ATOM 682 N N . SER A 1 83 ? 10.532 -12.463 17.256 1.000 17.001 ? 194 SER A N 1 ? ATOM 683 C CA . SER A 1 83 ? 9.422 -13.217 16.637 1.000 18.188 ? 194 SER A CA 1 ? ATOM 684 C C . SER A 1 83 ? 8.248 -13.221 17.606 1.000 16.929 ? 194 SER A C 1 ? ATOM 685 O O . SER A 1 83 ? 8.490 -13.428 18.788 1.000 15.550 ? 194 SER A O 1 ? ATOM 686 C CB . SER A 1 83 ? 9.830 -14.633 16.265 1.000 22.538 ? 194 SER A CB 1 ? ATOM 687 O OG . SER A 1 83 ? 10.922 -14.591 15.370 1.000 26.153 ? 194 SER A OG 1 ? ATOM 688 N N . GLY A 1 84 ? 7.044 -12.937 17.114 1.000 14.324 ? 195 GLY A N 1 ? ATOM 689 C CA . GLY A 1 84 ? 5.810 -13.046 17.894 1.000 14.108 ? 195 GLY A CA 1 ? ATOM 690 C C . GLY A 1 84 ? 5.485 -11.757 18.637 1.000 13.802 ? 195 GLY A C 1 ? ATOM 691 O O . GLY A 1 84 ? 4.401 -11.691 19.161 1.000 15.790 ? 195 GLY A O 1 ? ATOM 692 N N . LYS A 1 85 ? 6.356 -10.736 18.654 1.000 12.502 ? 196 LYS A N 1 ? ATOM 693 C CA . LYS A 1 85 ? 6.126 -9.593 19.556 1.000 12.319 ? 196 LYS A CA 1 ? ATOM 694 C C . LYS A 1 85 ? 5.781 -8.335 18.774 1.000 11.839 ? 196 LYS A C 1 ? ATOM 695 O O . LYS A 1 85 ? 6.239 -8.138 17.679 1.000 10.933 ? 196 LYS A O 1 ? ATOM 696 C CB . LYS A 1 85 ? 7.291 -9.298 20.494 1.000 12.764 ? 196 LYS A CB 1 ? ATOM 697 C CG . LYS A 1 85 ? 7.698 -10.441 21.411 1.000 13.643 ? 196 LYS A CG 1 ? ATOM 698 C CD . LYS A 1 85 ? 8.536 -9.962 22.595 1.000 14.900 ? 196 LYS A CD 1 ? ATOM 699 C CE . LYS A 1 85 ? 9.328 -11.079 23.257 1.000 15.442 ? 196 LYS A CE 1 ? ATOM 700 N NZ . LYS A 1 85 ? 10.162 -10.497 24.337 1.000 16.823 ? 196 LYS A NZ 1 ? ATOM 701 N N . PRO A 1 86 ? 4.942 -7.478 19.368 1.000 12.663 ? 197 PRO A N 1 ? ATOM 702 C CA . PRO A 1 86 ? 4.595 -6.178 18.795 1.000 13.321 ? 197 PRO A CA 1 ? ATOM 703 C C . PRO A 1 86 ? 5.778 -5.211 18.801 1.000 11.675 ? 197 PRO A C 1 ? ATOM 704 O O . PRO A 1 86 ? 6.586 -5.214 19.686 1.000 11.430 ? 197 PRO A O 1 ? ATOM 705 C CB . PRO A 1 86 ? 3.464 -5.630 19.660 1.000 13.525 ? 197 PRO A CB 1 ? ATOM 706 C CG . PRO A 1 86 ? 3.484 -6.475 20.926 1.000 14.333 ? 197 PRO A CG 1 ? ATOM 707 C CD . PRO A 1 86 ? 4.263 -7.745 20.642 1.000 13.786 ? 197 PRO A CD 1 ? ATOM 708 N N . PHE A 1 87 ? 5.858 -4.435 17.740 1.000 12.052 ? 198 PHE A N 1 ? ATOM 709 C CA . PHE A 1 87 ? 6.908 -3.421 17.532 1.000 12.020 ? 198 PHE A CA 1 ? ATOM 710 C C . PHE A 1 87 ? 6.282 -2.106 17.057 1.000 11.092 ? 198 PHE A C 1 ? ATOM 711 O O . PHE A 1 87 ? 5.132 -2.021 16.512 1.000 9.626 ? 198 PHE A O 1 ? ATOM 712 C CB . PHE A 1 87 ? 7.947 -3.923 16.522 1.000 12.456 ? 198 PHE A CB 1 ? ATOM 713 C CG . PHE A 1 87 ? 7.400 -4.084 15.131 1.000 13.220 ? 198 PHE A CG 1 ? ATOM 714 C CD1 . PHE A 1 87 ? 7.315 -3.003 14.267 1.000 13.933 ? 198 PHE A CD1 1 ? ATOM 715 C CD2 . PHE A 1 87 ? 6.900 -5.301 14.699 1.000 14.802 ? 198 PHE A CD2 1 ? ATOM 716 C CE1 . PHE A 1 87 ? 6.780 -3.140 12.997 1.000 14.701 ? 198 PHE A CE1 1 ? ATOM 717 C CE2 . PHE A 1 87 ? 6.357 -5.445 13.427 1.000 14.503 ? 198 PHE A CE2 1 ? ATOM 718 C CZ . PHE A 1 87 ? 6.316 -4.371 12.565 1.000 15.125 ? 198 PHE A CZ 1 ? ATOM 719 N N . LYS A 1 88 ? 7.103 -1.079 17.218 1.000 11.589 ? 199 LYS A N 1 ? ATOM 720 C CA . LYS A 1 88 ? 6.914 0.270 16.637 1.000 12.317 ? 199 LYS A CA 1 ? ATOM 721 C C . LYS A 1 88 ? 8.203 0.674 15.938 1.000 11.832 ? 199 LYS A C 1 ? ATOM 722 O O . LYS A 1 88 ? 9.282 0.684 16.615 1.000 12.119 ? 199 LYS A O 1 ? ATOM 723 C CB . LYS A 1 88 ? 6.577 1.296 17.711 1.000 13.170 ? 199 LYS A CB 1 ? ATOM 724 C CG . LYS A 1 88 ? 6.296 2.677 17.134 1.000 14.768 ? 199 LYS A CG 1 ? ATOM 725 C CD . LYS A 1 88 ? 5.792 3.634 18.160 1.000 16.180 ? 199 LYS A CD 1 ? ATOM 726 C CE . LYS A 1 88 ? 6.737 3.787 19.324 1.000 17.738 ? 199 LYS A CE 1 ? ATOM 727 N NZ . LYS A 1 88 ? 6.190 4.766 20.294 1.000 19.355 ? 199 LYS A NZ 1 ? ATOM 728 N N . ILE A 1 89 ? 8.143 0.880 14.628 1.000 11.443 ? 200 ILE A N 1 ? ATOM 729 C CA . ILE A 1 89 ? 9.268 1.490 13.867 1.000 12.256 ? 200 ILE A CA 1 ? ATOM 730 C C . ILE A 1 89 ? 8.912 2.952 13.615 1.000 12.721 ? 200 ILE A C 1 ? ATOM 731 O O . ILE A 1 89 ? 7.824 3.226 13.059 1.000 12.097 ? 200 ILE A O 1 ? ATOM 732 C CB . ILE A 1 89 ? 9.566 0.770 12.542 1.000 12.604 ? 200 ILE A CB 1 ? ATOM 733 C CG1 . ILE A 1 89 ? 9.893 -0.706 12.736 1.000 13.058 ? 200 ILE A CG1 1 ? ATOM 734 C CG2 . ILE A 1 89 ? 10.703 1.481 11.828 1.000 13.744 ? 200 ILE A CG2 1 ? ATOM 735 C CD1 . ILE A 1 89 ? 9.931 -1.487 11.453 1.000 13.779 ? 200 ILE A CD1 1 ? ATOM 736 N N . GLN A 1 90 ? 9.821 3.844 13.952 1.000 12.610 ? 201 GLN A N 1 ? ATOM 737 C CA . GLN A 1 90 ? 9.703 5.276 13.597 1.000 13.610 ? 201 GLN A CA 1 ? ATOM 738 C C . GLN A 1 90 ? 10.887 5.679 12.728 1.000 12.942 ? 201 GLN A C 1 ? ATOM 739 O O . GLN A 1 90 ? 12.060 5.354 13.061 1.000 12.129 ? 201 GLN A O 1 ? ATOM 740 C CB . GLN A 1 90 ? 9.574 6.095 14.861 1.000 14.817 ? 201 GLN A CB 1 ? ATOM 741 C CG . GLN A 1 90 ? 8.229 5.839 15.511 1.000 17.131 ? 201 GLN A CG 1 ? ATOM 742 C CD . GLN A 1 90 ? 8.149 6.640 16.770 1.000 21.447 ? 201 GLN A CD 1 ? ATOM 743 O OE1 . GLN A 1 90 ? 9.021 6.511 17.643 1.000 23.827 ? 201 GLN A OE1 1 ? ATOM 744 N NE2 . GLN A 1 90 ? 7.149 7.512 16.795 1.000 21.130 ? 201 GLN A NE2 1 ? ATOM 745 N N . VAL A 1 91 ? 10.580 6.282 11.591 1.000 12.291 ? 202 VAL A N 1 ? ATOM 746 C CA . VAL A 1 91 ? 11.621 6.755 10.640 1.000 10.927 ? 202 VAL A CA 1 ? ATOM 747 C C . VAL A 1 91 ? 11.448 8.269 10.589 1.000 11.101 ? 202 VAL A C 1 ? ATOM 748 O O . VAL A 1 91 ? 10.367 8.720 10.201 1.000 8.915 ? 202 VAL A O 1 ? ATOM 749 C CB . VAL A 1 91 ? 11.523 6.160 9.238 1.000 11.832 ? 202 VAL A CB 1 ? ATOM 750 C CG1 . VAL A 1 91 ? 12.659 6.742 8.383 1.000 13.669 ? 202 VAL A CG1 1 ? ATOM 751 C CG2 . VAL A 1 91 ? 11.582 4.661 9.236 1.000 13.110 ? 202 VAL A CG2 1 ? ATOM 752 N N . LEU A 1 92 ? 12.448 9.004 11.067 1.000 11.342 ? 203 LEU A N 1 ? ATOM 753 C CA . LEU A 1 92 ? 12.438 10.498 11.071 1.000 12.361 ? 203 LEU A CA 1 ? ATOM 754 C C . LEU A 1 92 ? 13.413 10.957 9.997 1.000 11.572 ? 203 LEU A C 1 ? ATOM 755 O O . LEU A 1 92 ? 14.600 10.546 10.002 1.000 12.111 ? 203 LEU A O 1 ? ATOM 756 C CB . LEU A 1 92 ? 12.826 11.031 12.449 1.000 14.251 ? 203 LEU A CB 1 ? ATOM 757 C CG . LEU A 1 92 ? 12.900 12.565 12.554 1.000 16.015 ? 203 LEU A CG 1 ? ATOM 758 C CD1 . LEU A 1 92 ? 11.585 13.232 12.215 1.000 17.086 ? 203 LEU A CD1 1 ? ATOM 759 C CD2 . LEU A 1 92 ? 13.347 12.977 13.935 1.000 18.004 ? 203 LEU A CD2 1 ? ATOM 760 N N . VAL A 1 93 ? 12.894 11.682 9.033 1.000 12.097 ? 204 VAL A N 1 ? ATOM 761 C CA . VAL A 1 93 ? 13.702 12.279 7.945 1.000 12.611 ? 204 VAL A CA 1 ? ATOM 762 C C . VAL A 1 93 ? 14.419 13.504 8.504 1.000 13.034 ? 204 VAL A C 1 ? ATOM 763 O O . VAL A 1 93 ? 13.746 14.401 9.024 1.000 13.154 ? 204 VAL A O 1 ? ATOM 764 C CB . VAL A 1 93 ? 12.857 12.605 6.710 1.000 13.293 ? 204 VAL A CB 1 ? ATOM 765 C CG1 . VAL A 1 93 ? 13.779 13.087 5.584 1.000 13.743 ? 204 VAL A CG1 1 ? ATOM 766 C CG2 . VAL A 1 93 ? 12.074 11.369 6.278 1.000 13.814 ? 204 VAL A CG2 1 ? ATOM 767 N N . GLU A 1 94 ? 15.748 13.468 8.504 1.000 14.190 ? 205 GLU A N 1 ? ATOM 768 C CA . GLU A 1 94 ? 16.613 14.616 8.893 1.000 15.959 ? 205 GLU A CA 1 ? ATOM 769 C C . GLU A 1 94 ? 17.383 15.104 7.666 1.000 14.951 ? 205 GLU A C 1 ? ATOM 770 O O . GLU A 1 94 ? 17.405 14.444 6.637 1.000 13.159 ? 205 GLU A O 1 ? ATOM 771 C CB . GLU A 1 94 ? 17.523 14.199 10.047 1.000 19.054 ? 205 GLU A CB 1 ? ATOM 772 C CG . GLU A 1 94 ? 16.720 13.778 11.251 1.000 22.215 ? 205 GLU A CG 1 ? ATOM 773 C CD . GLU A 1 94 ? 17.457 13.809 12.574 1.000 30.267 ? 205 GLU A CD 1 ? ATOM 774 O OE1 . GLU A 1 94 ? 18.587 13.233 12.638 1.000 29.169 ? 205 GLU A OE1 1 ? ATOM 775 O OE2 . GLU A 1 94 ? 16.868 14.388 13.558 1.000 33.142 ? 205 GLU A OE2 1 ? ATOM 776 N N . PRO A 1 95 ? 18.015 16.296 7.722 1.000 14.837 ? 206 PRO A N 1 ? ATOM 777 C CA . PRO A 1 95 ? 18.679 16.871 6.544 1.000 14.510 ? 206 PRO A CA 1 ? ATOM 778 C C . PRO A 1 95 ? 19.701 15.946 5.870 1.000 13.610 ? 206 PRO A C 1 ? ATOM 779 O O . PRO A 1 95 ? 19.728 15.899 4.662 1.000 14.220 ? 206 PRO A O 1 ? ATOM 780 C CB . PRO A 1 95 ? 19.348 18.139 7.108 1.000 14.738 ? 206 PRO A CB 1 ? ATOM 781 C CG . PRO A 1 95 ? 18.368 18.553 8.199 1.000 15.706 ? 206 PRO A CG 1 ? ATOM 782 C CD . PRO A 1 95 ? 18.025 17.229 8.864 1.000 15.768 ? 206 PRO A CD 1 ? ATOM 783 N N . ASP A 1 96 ? 20.469 15.184 6.641 1.000 13.528 ? 207 ASP A N 1 ? ATOM 784 C CA . ASP A 1 96 ? 21.590 14.376 6.103 1.000 13.672 ? 207 ASP A CA 1 ? ATOM 785 C C . ASP A 1 96 ? 21.256 12.883 6.124 1.000 13.053 ? 207 ASP A C 1 ? ATOM 786 O O . ASP A 1 96 ? 22.016 12.111 5.499 1.000 10.687 ? 207 ASP A O 1 ? ATOM 787 C CB . ASP A 1 96 ? 22.903 14.678 6.833 1.000 15.122 ? 207 ASP A CB 1 ? ATOM 788 C CG . ASP A 1 96 ? 23.602 15.940 6.333 1.000 17.623 ? 207 ASP A CG 1 ? ATOM 789 O OD1 . ASP A 1 96 ? 23.180 16.460 5.262 1.000 16.435 ? 207 ASP A OD1 1 ? ATOM 790 O OD2 . ASP A 1 96 ? 24.626 16.340 6.989 1.000 19.728 ? 207 ASP A OD2 1 ? ATOM 791 N N . HIS A 1 97 ? 20.211 12.464 6.836 1.000 13.028 ? 208 HIS A N 1 ? ATOM 792 C CA . HIS A 1 97 ? 19.976 11.012 6.989 1.000 14.058 ? 208 HIS A CA 1 ? ATOM 793 C C . HIS A 1 97 ? 18.544 10.679 7.378 1.000 12.440 ? 208 HIS A C 1 ? ATOM 794 O O . HIS A 1 97 ? 17.827 11.529 7.895 1.000 12.062 ? 208 HIS A O 1 ? ATOM 795 C CB . HIS A 1 97 ? 20.950 10.423 8.013 1.000 16.870 ? 208 HIS A CB 1 ? ATOM 796 C CG . HIS A 1 97 ? 21.026 11.195 9.273 1.000 19.705 ? 208 HIS A CG 1 ? ATOM 797 N ND1 . HIS A 1 97 ? 22.092 12.047 9.535 1.000 20.469 ? 208 HIS A ND1 1 ? ATOM 798 C CD2 . HIS A 1 97 ? 20.154 11.309 10.300 1.000 22.259 ? 208 HIS A CD2 1 ? ATOM 799 C CE1 . HIS A 1 97 ? 21.866 12.656 10.691 1.000 23.598 ? 208 HIS A CE1 1 ? ATOM 800 N NE2 . HIS A 1 97 ? 20.677 12.223 11.184 1.000 24.550 ? 208 HIS A NE2 1 ? ATOM 801 N N . PHE A 1 98 ? 18.198 9.416 7.172 1.000 12.088 ? 209 PHE A N 1 ? ATOM 802 C CA . PHE A 1 98 ? 17.029 8.787 7.832 1.000 12.886 ? 209 PHE A CA 1 ? ATOM 803 C C . PHE A 1 98 ? 17.467 8.352 9.222 1.000 12.121 ? 209 PHE A C 1 ? ATOM 804 O O . PHE A 1 98 ? 18.540 7.754 9.336 1.000 12.640 ? 209 PHE A O 1 ? ATOM 805 C CB . PHE A 1 98 ? 16.557 7.587 7.031 1.000 13.336 ? 209 PHE A CB 1 ? ATOM 806 C CG . PHE A 1 98 ? 16.004 7.897 5.674 1.000 14.444 ? 209 PHE A CG 1 ? ATOM 807 C CD1 . PHE A 1 98 ? 14.668 8.257 5.525 1.000 16.406 ? 209 PHE A CD1 1 ? ATOM 808 C CD2 . PHE A 1 98 ? 16.812 7.813 4.544 1.000 14.727 ? 209 PHE A CD2 1 ? ATOM 809 C CE1 . PHE A 1 98 ? 14.146 8.502 4.261 1.000 16.405 ? 209 PHE A CE1 1 ? ATOM 810 C CE2 . PHE A 1 98 ? 16.275 8.048 3.290 1.000 15.416 ? 209 PHE A CE2 1 ? ATOM 811 C CZ . PHE A 1 98 ? 14.954 8.413 3.157 1.000 15.071 ? 209 PHE A CZ 1 ? ATOM 812 N N . LYS A 1 99 ? 16.694 8.702 10.241 1.000 12.696 ? 210 LYS A N 1 ? ATOM 813 C CA . LYS A 1 99 ? 16.946 8.204 11.616 1.000 14.360 ? 210 LYS A CA 1 ? ATOM 814 C C . LYS A 1 99 ? 15.864 7.178 11.967 1.000 12.424 ? 210 LYS A C 1 ? ATOM 815 O O . LYS A 1 99 ? 14.672 7.515 11.847 1.000 10.921 ? 210 LYS A O 1 ? ATOM 816 C CB . LYS A 1 99 ? 16.968 9.352 12.625 1.000 16.760 ? 210 LYS A CB 1 ? ATOM 817 C CG . LYS A 1 99 ? 17.416 8.941 14.020 1.000 21.740 ? 210 LYS A CG 1 ? ATOM 818 C CD . LYS A 1 99 ? 17.598 10.149 14.935 1.000 26.519 ? 210 LYS A CD 1 ? ATOM 819 C CE . LYS A 1 99 ? 16.282 10.789 15.334 1.000 31.356 ? 210 LYS A CE 1 ? ATOM 820 N NZ . LYS A 1 99 ? 16.435 12.247 15.630 1.000 37.757 ? 210 LYS A NZ 1 ? ATOM 821 N N . VAL A 1 100 ? 16.265 5.994 12.403 1.000 10.964 ? 211 VAL A N 1 ? ATOM 822 C CA . VAL A 1 100 ? 15.324 4.892 12.735 1.000 11.522 ? 211 VAL A CA 1 ? ATOM 823 C C . VAL A 1 100 ? 15.371 4.617 14.235 1.000 11.949 ? 211 VAL A C 1 ? ATOM 824 O O . VAL A 1 100 ? 16.485 4.392 14.761 1.000 12.303 ? 211 VAL A O 1 ? ATOM 825 C CB . VAL A 1 100 ? 15.641 3.628 11.931 1.000 11.653 ? 211 VAL A CB 1 ? ATOM 826 C CG1 . VAL A 1 100 ? 14.646 2.527 12.273 1.000 12.661 ? 211 VAL A CG1 1 ? ATOM 827 C CG2 . VAL A 1 100 ? 15.687 3.931 10.440 1.000 13.177 ? 211 VAL A CG2 1 ? ATOM 828 N N . ALA A 1 101 ? 14.214 4.641 14.877 1.000 11.282 ? 212 ALA A N 1 ? ATOM 829 C CA . ALA A 1 101 ? 14.010 4.180 16.259 1.000 11.130 ? 212 ALA A CA 1 ? ATOM 830 C C . ALA A 1 101 ? 13.026 3.023 16.252 1.000 11.372 ? 212 ALA A C 1 ? ATOM 831 O O . ALA A 1 101 ? 11.990 3.105 15.551 1.000 12.882 ? 212 ALA A O 1 ? ATOM 832 C CB . ALA A 1 101 ? 13.559 5.326 17.132 1.000 11.574 ? 212 ALA A CB 1 ? ATOM 833 N N . VAL A 1 102 ? 13.307 1.986 17.026 1.000 11.169 ? 213 VAL A N 1 ? ATOM 834 C CA . VAL A 1 102 ? 12.378 0.845 17.214 1.000 11.502 ? 213 VAL A CA 1 ? ATOM 835 C C . VAL A 1 102 ? 12.003 0.799 18.702 1.000 13.154 ? 213 VAL A C 1 ? ATOM 836 O O . VAL A 1 102 ? 12.929 0.854 19.562 1.000 12.882 ? 213 VAL A O 1 ? ATOM 837 C CB . VAL A 1 102 ? 13.026 -0.459 16.739 1.000 11.863 ? 213 VAL A CB 1 ? ATOM 838 C CG1 . VAL A 1 102 ? 12.103 -1.650 17.011 1.000 11.855 ? 213 VAL A CG1 1 ? ATOM 839 C CG2 . VAL A 1 102 ? 13.398 -0.347 15.279 1.000 11.870 ? 213 VAL A CG2 1 ? ATOM 840 N N . ASN A 1 103 ? 10.716 0.773 19.015 1.000 12.852 ? 214 ASN A N 1 ? ATOM 841 C CA . ASN A 1 103 ? 10.224 0.689 20.415 1.000 14.423 ? 214 ASN A CA 1 ? ATOM 842 C C . ASN A 1 103 ? 10.879 1.812 21.233 1.000 15.368 ? 214 ASN A C 1 ? ATOM 843 O O . ASN A 1 103 ? 11.329 1.534 22.350 1.000 14.969 ? 214 ASN A O 1 ? ATOM 844 C CB . ASN A 1 103 ? 10.510 -0.677 21.040 1.000 13.469 ? 214 ASN A CB 1 ? ATOM 845 C CG . ASN A 1 103 ? 9.906 -1.803 20.230 1.000 13.775 ? 214 ASN A CG 1 ? ATOM 846 O OD1 . ASN A 1 103 ? 8.946 -1.614 19.478 1.000 13.055 ? 214 ASN A OD1 1 ? ATOM 847 N ND2 . ASN A 1 103 ? 10.444 -2.994 20.398 1.000 13.685 ? 214 ASN A ND2 1 ? ATOM 848 N N . ASP A 1 104 ? 10.927 3.022 20.658 1.000 15.752 ? 215 ASP A N 1 ? ATOM 849 C CA . ASP A 1 104 ? 11.336 4.287 21.311 1.000 17.804 ? 215 ASP A CA 1 ? ATOM 850 C C . ASP A 1 104 ? 12.824 4.281 21.644 1.000 16.917 ? 215 ASP A C 1 ? ATOM 851 O O . ASP A 1 104 ? 13.230 5.103 22.414 1.000 19.294 ? 215 ASP A O 1 ? ATOM 852 C CB . ASP A 1 104 ? 10.493 4.554 22.563 1.000 18.877 ? 215 ASP A CB 1 ? ATOM 853 C CG . ASP A 1 104 ? 9.045 4.805 22.218 1.000 20.806 ? 215 ASP A CG 1 ? ATOM 854 O OD1 . ASP A 1 104 ? 8.807 5.613 21.321 1.000 23.614 ? 215 ASP A OD1 1 ? ATOM 855 O OD2 . ASP A 1 104 ? 8.192 4.141 22.793 1.000 23.367 ? 215 ASP A OD2 1 ? ATOM 856 N N . ALA A 1 105 ? 13.612 3.376 21.087 1.000 18.431 ? 216 ALA A N 1 ? ATOM 857 C CA . ALA A 1 105 ? 15.083 3.356 21.226 1.000 16.845 ? 216 ALA A CA 1 ? ATOM 858 C C . ALA A 1 105 ? 15.722 3.639 19.859 1.000 15.850 ? 216 ALA A C 1 ? ATOM 859 O O . ALA A 1 105 ? 15.412 2.898 18.871 1.000 13.097 ? 216 ALA A O 1 ? ATOM 860 C CB . ALA A 1 105 ? 15.482 2.008 21.770 1.000 17.717 ? 216 ALA A CB 1 ? ATOM 861 N N . HIS A 1 106 ? 16.665 4.583 19.815 1.000 16.280 ? 217 HIS A N 1 ? ATOM 862 C CA . HIS A 1 106 ? 17.522 4.889 18.636 1.000 15.164 ? 217 HIS A CA 1 ? ATOM 863 C C . HIS A 1 106 ? 18.186 3.609 18.156 1.000 14.774 ? 217 HIS A C 1 ? ATOM 864 O O . HIS A 1 106 ? 18.769 2.885 18.975 1.000 14.864 ? 217 HIS A O 1 ? ATOM 865 C CB . HIS A 1 106 ? 18.563 5.988 18.893 1.000 17.528 ? 217 HIS A CB 1 ? ATOM 866 C CG . HIS A 1 106 ? 19.495 6.181 17.739 1.000 18.458 ? 217 HIS A CG 1 ? ATOM 867 N ND1 . HIS A 1 106 ? 19.170 6.960 16.664 1.000 21.110 ? 217 HIS A ND1 1 ? ATOM 868 C CD2 . HIS A 1 106 ? 20.701 5.644 17.450 1.000 21.586 ? 217 HIS A CD2 1 ? ATOM 869 C CE1 . HIS A 1 106 ? 20.153 6.929 15.777 1.000 21.837 ? 217 HIS A CE1 1 ? ATOM 870 N NE2 . HIS A 1 106 ? 21.115 6.149 16.242 1.000 20.852 ? 217 HIS A NE2 1 ? ATOM 871 N N . LEU A 1 107 ? 18.096 3.327 16.857 1.000 12.921 ? 218 LEU A N 1 ? ATOM 872 C CA . LEU A 1 107 ? 18.684 2.106 16.271 1.000 13.298 ? 218 LEU A CA 1 ? ATOM 873 C C . LEU A 1 107 ? 19.822 2.488 15.323 1.000 13.191 ? 218 LEU A C 1 ? ATOM 874 O O . LEU A 1 107 ? 20.927 1.977 15.511 1.000 13.724 ? 218 LEU A O 1 ? ATOM 875 C CB . LEU A 1 107 ? 17.609 1.287 15.549 1.000 13.803 ? 218 LEU A CB 1 ? ATOM 876 C CG . LEU A 1 107 ? 18.159 0.078 14.808 1.000 14.389 ? 218 LEU A CG 1 ? ATOM 877 C CD1 . LEU A 1 107 ? 18.735 -0.901 15.819 1.000 15.233 ? 218 LEU A CD1 1 ? ATOM 878 C CD2 . LEU A 1 107 ? 17.119 -0.571 13.915 1.000 14.663 ? 218 LEU A CD2 1 ? ATOM 879 N N . LEU A 1 108 ? 19.579 3.308 14.301 1.000 12.793 ? 219 LEU A N 1 ? ATOM 880 C CA . LEU A 1 108 ? 20.616 3.604 13.284 1.000 12.423 ? 219 LEU A CA 1 ? ATOM 881 C C . LEU A 1 108 ? 20.235 4.861 12.518 1.000 12.492 ? 219 LEU A C 1 ? ATOM 882 O O . LEU A 1 108 ? 19.070 5.285 12.572 1.000 10.638 ? 219 LEU A O 1 ? ATOM 883 C CB . LEU A 1 108 ? 20.822 2.406 12.340 1.000 13.538 ? 219 LEU A CB 1 ? ATOM 884 C CG . LEU A 1 108 ? 19.607 1.947 11.509 1.000 14.219 ? 219 LEU A CG 1 ? ATOM 885 C CD1 . LEU A 1 108 ? 19.393 2.798 10.262 1.000 15.457 ? 219 LEU A CD1 1 ? ATOM 886 C CD2 . LEU A 1 108 ? 19.776 0.508 11.061 1.000 15.463 ? 219 LEU A CD2 1 ? ATOM 887 N N . GLN A 1 109 ? 21.232 5.397 11.829 1.000 12.570 ? 220 GLN A N 1 ? ATOM 888 C CA . GLN A 1 109 ? 21.081 6.471 10.844 1.000 14.372 ? 220 GLN A CA 1 ? ATOM 889 C C . GLN A 1 109 ? 21.567 5.953 9.499 1.000 12.739 ? 220 GLN A C 1 ? ATOM 890 O O . GLN A 1 109 ? 22.479 5.130 9.463 1.000 13.830 ? 220 GLN A O 1 ? ATOM 891 C CB . GLN A 1 109 ? 21.885 7.691 11.261 1.000 17.287 ? 220 GLN A CB 1 ? ATOM 892 C CG . GLN A 1 109 ? 21.198 8.463 12.345 1.000 21.594 ? 220 GLN A CG 1 ? ATOM 893 C CD . GLN A 1 109 ? 22.130 9.438 13.014 1.000 27.123 ? 220 GLN A CD 1 ? ATOM 894 O OE1 . GLN A 1 109 ? 23.289 9.626 12.600 1.000 32.352 ? 220 GLN A OE1 1 ? ATOM 895 N NE2 . GLN A 1 109 ? 21.629 10.025 14.087 1.000 30.045 ? 220 GLN A NE2 1 ? ATOM 896 N N . TYR A 1 110 ? 20.946 6.405 8.426 1.000 11.913 ? 221 TYR A N 1 ? ATOM 897 C CA . TYR A 1 110 ? 21.349 6.043 7.047 1.000 11.671 ? 221 TYR A CA 1 ? ATOM 898 C C . TYR A 1 110 ? 21.502 7.330 6.245 1.000 11.619 ? 221 TYR A C 1 ? ATOM 899 O O . TYR A 1 110 ? 20.467 8.031 6.061 1.000 11.294 ? 221 TYR A O 1 ? ATOM 900 C CB . TYR A 1 110 ? 20.328 5.083 6.438 1.000 10.806 ? 221 TYR A CB 1 ? ATOM 901 C CG . TYR A 1 110 ? 20.715 4.505 5.099 1.000 10.730 ? 221 TYR A CG 1 ? ATOM 902 C CD1 . TYR A 1 110 ? 21.500 3.381 5.027 1.000 11.009 ? 221 TYR A CD1 1 ? ATOM 903 C CD2 . TYR A 1 110 ? 20.239 5.042 3.903 1.000 10.912 ? 221 TYR A CD2 1 ? ATOM 904 C CE1 . TYR A 1 110 ? 21.833 2.800 3.810 1.000 11.270 ? 221 TYR A CE1 1 ? ATOM 905 C CE2 . TYR A 1 110 ? 20.546 4.456 2.677 1.000 11.889 ? 221 TYR A CE2 1 ? ATOM 906 C CZ . TYR A 1 110 ? 21.364 3.343 2.630 1.000 10.599 ? 221 TYR A CZ 1 ? ATOM 907 O OH . TYR A 1 110 ? 21.710 2.744 1.456 1.000 11.644 ? 221 TYR A OH 1 ? ATOM 908 N N . ASN A 1 111 ? 22.735 7.647 5.859 1.000 11.660 ? 222 ASN A N 1 ? ATOM 909 C CA A ASN A 1 111 ? 23.063 8.888 5.101 0.500 12.126 ? 222 ASN A CA 1 ? ATOM 910 C CA B ASN A 1 111 ? 23.031 8.910 5.137 0.500 12.526 ? 222 ASN A CA 1 ? ATOM 911 C C . ASN A 1 111 ? 22.300 8.869 3.784 1.000 11.736 ? 222 ASN A C 1 ? ATOM 912 O O . ASN A 1 111 ? 22.250 7.816 3.190 1.000 11.355 ? 222 ASN A O 1 ? ATOM 913 C CB A ASN A 1 111 ? 24.549 9.048 4.764 0.500 12.186 ? 222 ASN A CB 1 ? ATOM 914 C CB B ASN A 1 111 ? 24.543 9.169 5.079 0.500 13.175 ? 222 ASN A CB 1 ? ATOM 915 C CG A ASN A 1 111 ? 24.903 10.439 4.267 0.500 12.781 ? 222 ASN A CG 1 ? ATOM 916 C CG B ASN A 1 111 ? 25.181 9.425 6.437 0.500 14.334 ? 222 ASN A CG 1 ? ATOM 917 O OD1 A ASN A 1 111 ? 25.181 10.650 3.078 0.500 12.022 ? 222 ASN A OD1 1 ? ATOM 918 O OD1 B ASN A 1 111 ? 24.525 9.838 7.397 0.500 16.575 ? 222 ASN A OD1 1 ? ATOM 919 N ND2 A ASN A 1 111 ? 24.934 11.396 5.188 0.500 14.472 ? 222 ASN A ND2 1 ? ATOM 920 N ND2 B ASN A 1 111 ? 26.481 9.201 6.534 0.500 15.594 ? 222 ASN A ND2 1 ? ATOM 921 N N . HIS A 1 112 ? 21.763 10.010 3.333 1.000 11.132 ? 223 HIS A N 1 ? ATOM 922 C CA . HIS A 1 112 ? 21.021 10.123 2.050 1.000 11.616 ? 223 HIS A CA 1 ? ATOM 923 C C . HIS A 1 112 ? 21.958 9.847 0.865 1.000 12.488 ? 223 HIS A C 1 ? ATOM 924 O O . HIS A 1 112 ? 22.910 10.657 0.655 1.000 13.825 ? 223 HIS A O 1 ? ATOM 925 C CB . HIS A 1 112 ? 20.397 11.516 1.888 1.000 10.833 ? 223 HIS A CB 1 ? ATOM 926 C CG . HIS A 1 112 ? 19.263 11.765 2.821 1.000 11.624 ? 223 HIS A CG 1 ? ATOM 927 N ND1 . HIS A 1 112 ? 18.247 10.855 2.984 1.000 12.160 ? 223 HIS A ND1 1 ? ATOM 928 C CD2 . HIS A 1 112 ? 19.038 12.759 3.702 1.000 11.541 ? 223 HIS A CD2 1 ? ATOM 929 C CE1 . HIS A 1 112 ? 17.391 11.313 3.884 1.000 13.221 ? 223 HIS A CE1 1 ? ATOM 930 N NE2 . HIS A 1 112 ? 17.868 12.491 4.349 1.000 14.340 ? 223 HIS A NE2 1 ? ATOM 931 N N . ARG A 1 113 ? 21.731 8.763 0.125 1.000 11.844 ? 224 ARG A N 1 ? ATOM 932 C CA . ARG A 1 113 ? 22.482 8.488 -1.131 1.000 12.588 ? 224 ARG A CA 1 ? ATOM 933 C C . ARG A 1 113 ? 21.695 9.049 -2.317 1.000 12.859 ? 224 ARG A C 1 ? ATOM 934 O O . ARG A 1 113 ? 22.294 9.592 -3.226 1.000 13.248 ? 224 ARG A O 1 ? ATOM 935 C CB . ARG A 1 113 ? 22.708 6.998 -1.338 1.000 13.091 ? 224 ARG A CB 1 ? ATOM 936 C CG . ARG A 1 113 ? 23.470 6.348 -0.203 1.000 14.373 ? 224 ARG A CG 1 ? ATOM 937 C CD . ARG A 1 113 ? 23.763 4.904 -0.504 1.000 14.350 ? 224 ARG A CD 1 ? ATOM 938 N NE . ARG A 1 113 ? 24.320 4.205 0.640 1.000 15.329 ? 224 ARG A NE 1 ? ATOM 939 C CZ . ARG A 1 113 ? 24.661 2.901 0.621 1.000 16.321 ? 224 ARG A CZ 1 ? ATOM 940 N NH1 . ARG A 1 113 ? 24.517 2.177 -0.483 1.000 15.479 ? 224 ARG A NH1 1 ? ATOM 941 N NH2 . ARG A 1 113 ? 25.130 2.337 1.717 1.000 16.958 ? 224 ARG A NH2 1 ? ATOM 942 N N . VAL A 1 114 ? 20.378 8.953 -2.251 1.000 12.363 ? 225 VAL A N 1 ? ATOM 943 C CA . VAL A 1 114 ? 19.425 9.566 -3.193 1.000 13.228 ? 225 VAL A CA 1 ? ATOM 944 C C . VAL A 1 114 ? 19.139 10.958 -2.650 1.000 14.029 ? 225 VAL A C 1 ? ATOM 945 O O . VAL A 1 114 ? 18.723 11.069 -1.490 1.000 14.789 ? 225 VAL A O 1 ? ATOM 946 C CB . VAL A 1 114 ? 18.145 8.725 -3.334 1.000 13.310 ? 225 VAL A CB 1 ? ATOM 947 C CG1 . VAL A 1 114 ? 17.076 9.465 -4.118 1.000 14.165 ? 225 VAL A CG1 1 ? ATOM 948 C CG2 . VAL A 1 114 ? 18.434 7.365 -3.931 1.000 13.696 ? 225 VAL A CG2 1 ? ATOM 949 N N . LYS A 1 115 ? 19.422 11.978 -3.453 1.000 13.264 ? 226 LYS A N 1 ? ATOM 950 C CA . LYS A 1 115 ? 19.438 13.378 -2.990 1.000 14.410 ? 226 LYS A CA 1 ? ATOM 951 C C . LYS A 1 115 ? 18.128 14.092 -3.340 1.000 14.049 ? 226 LYS A C 1 ? ATOM 952 O O . LYS A 1 115 ? 17.889 15.130 -2.702 1.000 13.033 ? 226 LYS A O 1 ? ATOM 953 C CB . LYS A 1 115 ? 20.748 14.019 -3.463 1.000 16.695 ? 226 LYS A CB 1 ? ATOM 954 C CG . LYS A 1 115 ? 21.900 13.346 -2.704 1.000 17.683 ? 226 LYS A CG 1 ? ATOM 955 C CD . LYS A 1 115 ? 23.260 13.861 -2.796 1.000 18.147 ? 226 LYS A CD 1 ? ATOM 956 C CE . LYS A 1 115 ? 24.228 12.851 -2.208 1.000 16.489 ? 226 LYS A CE 1 ? ATOM 957 N NZ . LYS A 1 115 ? 24.270 12.876 -0.729 1.000 14.666 ? 226 LYS A NZ 1 ? ATOM 958 N N . LYS A 1 116 ? 17.334 13.572 -4.278 1.000 12.809 ? 227 LYS A N 1 ? ATOM 959 C CA . LYS A 1 116 ? 16.021 14.170 -4.655 1.000 14.284 ? 227 LYS A CA 1 ? ATOM 960 C C . LYS A 1 116 ? 14.959 13.663 -3.679 1.000 13.861 ? 227 LYS A C 1 ? ATOM 961 O O . LYS A 1 116 ? 14.229 12.718 -4.043 1.000 11.670 ? 227 LYS A O 1 ? ATOM 962 C CB . LYS A 1 116 ? 15.693 13.883 -6.115 1.000 15.092 ? 227 LYS A CB 1 ? ATOM 963 C CG . LYS A 1 116 ? 16.618 14.629 -7.063 1.000 17.773 ? 227 LYS A CG 1 ? ATOM 964 C CD . LYS A 1 116 ? 16.490 14.179 -8.490 1.000 21.021 ? 227 LYS A CD 1 ? ATOM 965 C CE . LYS A 1 116 ? 17.321 15.037 -9.422 1.000 23.067 ? 227 LYS A CE 1 ? ATOM 966 N NZ . LYS A 1 116 ? 17.546 14.379 -10.735 1.000 22.659 ? 227 LYS A NZ 1 ? ATOM 967 N N . LEU A 1 117 ? 14.957 14.224 -2.468 1.000 13.539 ? 228 LEU A N 1 ? ATOM 968 C CA . LEU A 1 117 ? 14.054 13.765 -1.380 1.000 15.311 ? 228 LEU A CA 1 ? ATOM 969 C C . LEU A 1 117 ? 12.589 13.908 -1.833 1.000 13.531 ? 228 LEU A C 1 ? ATOM 970 O O . LEU A 1 117 ? 11.751 13.093 -1.424 1.000 11.057 ? 228 LEU A O 1 ? ATOM 971 C CB . LEU A 1 117 ? 14.304 14.604 -0.114 1.000 19.049 ? 228 LEU A CB 1 ? ATOM 972 C CG . LEU A 1 117 ? 15.673 14.478 0.584 1.000 20.585 ? 228 LEU A CG 1 ? ATOM 973 C CD1 . LEU A 1 117 ? 15.600 15.085 1.958 1.000 19.953 ? 228 LEU A CD1 1 ? ATOM 974 C CD2 . LEU A 1 117 ? 16.166 13.042 0.653 1.000 17.910 ? 228 LEU A CD2 1 ? ATOM 975 N N . ASN A 1 118 ? 12.276 14.979 -2.550 1.000 12.533 ? 229 ASN A N 1 ? ATOM 976 C CA . ASN A 1 118 ? 10.901 15.271 -3.019 1.000 14.668 ? 229 ASN A CA 1 ? ATOM 977 C C . ASN A 1 118 ? 10.430 14.280 -4.098 1.000 13.526 ? 229 ASN A C 1 ? ATOM 978 O O . ASN A 1 118 ? 9.244 14.322 -4.392 1.000 12.284 ? 229 ASN A O 1 ? ATOM 979 C CB . ASN A 1 118 ? 10.743 16.746 -3.424 1.000 16.737 ? 229 ASN A CB 1 ? ATOM 980 C CG . ASN A 1 118 ? 11.504 17.153 -4.662 1.000 19.738 ? 229 ASN A CG 1 ? ATOM 981 O OD1 . ASN A 1 118 ? 12.446 16.495 -5.100 1.000 22.414 ? 229 ASN A OD1 1 ? ATOM 982 N ND2 . ASN A 1 118 ? 11.160 18.331 -5.171 1.000 28.845 ? 229 ASN A ND2 1 ? ATOM 983 N N . GLU A 1 119 ? 11.264 13.325 -4.540 1.000 12.514 ? 230 GLU A N 1 ? ATOM 984 C CA . GLU A 1 119 ? 10.867 12.276 -5.510 1.000 12.470 ? 230 GLU A CA 1 ? ATOM 985 C C . GLU A 1 119 ? 10.775 10.889 -4.834 1.000 12.291 ? 230 GLU A C 1 ? ATOM 986 O O . GLU A 1 119 ? 10.276 9.977 -5.492 1.000 10.051 ? 230 GLU A O 1 ? ATOM 987 C CB . GLU A 1 119 ? 11.864 12.249 -6.659 1.000 13.252 ? 230 GLU A CB 1 ? ATOM 988 C CG . GLU A 1 119 ? 11.808 13.538 -7.455 1.000 14.518 ? 230 GLU A CG 1 ? ATOM 989 C CD . GLU A 1 119 ? 12.609 13.568 -8.738 1.000 15.527 ? 230 GLU A CD 1 ? ATOM 990 O OE1 . GLU A 1 119 ? 13.293 12.603 -9.014 1.000 16.783 ? 230 GLU A OE1 1 ? ATOM 991 O OE2 . GLU A 1 119 ? 12.574 14.612 -9.420 1.000 17.160 ? 230 GLU A OE2 1 ? ATOM 992 N N . ILE A 1 120 ? 11.079 10.793 -3.538 1.000 11.382 ? 231 ILE A N 1 ? ATOM 993 C CA . ILE A 1 120 ? 10.903 9.553 -2.733 1.000 11.462 ? 231 ILE A CA 1 ? ATOM 994 C C . ILE A 1 120 ? 9.461 9.515 -2.242 1.000 11.921 ? 231 ILE A C 1 ? ATOM 995 O O . ILE A 1 120 ? 9.169 10.008 -1.131 1.000 12.854 ? 231 ILE A O 1 ? ATOM 996 C CB . ILE A 1 120 ? 11.922 9.444 -1.607 1.000 10.688 ? 231 ILE A CB 1 ? ATOM 997 C CG1 . ILE A 1 120 ? 13.337 9.564 -2.161 1.000 11.420 ? 231 ILE A CG1 1 ? ATOM 998 C CG2 . ILE A 1 120 ? 11.714 8.121 -0.873 1.000 12.145 ? 231 ILE A CG2 1 ? ATOM 999 C CD1 . ILE A 1 120 ? 14.396 9.674 -1.064 1.000 12.904 ? 231 ILE A CD1 1 ? ATOM 1000 N N A SER A 1 121 ? 8.561 9.005 -3.081 0.500 12.239 ? 232 SER A N 1 ? ATOM 1001 N N B SER A 1 121 ? 8.570 8.978 -3.075 0.500 11.719 ? 232 SER A N 1 ? ATOM 1002 C CA A SER A 1 121 ? 7.106 9.265 -2.957 0.500 13.341 ? 232 SER A CA 1 ? ATOM 1003 C CA B SER A 1 121 ? 7.112 9.235 -2.990 0.500 12.423 ? 232 SER A CA 1 ? ATOM 1004 C C A SER A 1 121 ? 6.326 7.985 -2.636 0.500 13.199 ? 232 SER A C 1 ? ATOM 1005 C C B SER A 1 121 ? 6.325 7.970 -2.653 0.500 12.682 ? 232 SER A C 1 ? ATOM 1006 O O A SER A 1 121 ? 5.093 8.040 -2.692 0.500 12.326 ? 232 SER A O 1 ? ATOM 1007 O O B SER A 1 121 ? 5.092 8.022 -2.720 0.500 11.868 ? 232 SER A O 1 ? ATOM 1008 C CB A SER A 1 121 ? 6.571 9.948 -4.195 0.500 13.810 ? 232 SER A CB 1 ? ATOM 1009 C CB B SER A 1 121 ? 6.610 9.872 -4.254 0.500 12.328 ? 232 SER A CB 1 ? ATOM 1010 O OG A SER A 1 121 ? 6.757 9.122 -5.328 0.500 14.537 ? 232 SER A OG 1 ? ATOM 1011 O OG B SER A 1 121 ? 7.311 11.076 -4.473 0.500 11.673 ? 232 SER A OG 1 ? ATOM 1012 N N . LYS A 1 122 ? 6.990 6.896 -2.249 1.000 13.563 ? 233 LYS A N 1 ? ATOM 1013 C CA . LYS A 1 122 ? 6.283 5.630 -1.913 1.000 16.202 ? 233 LYS A CA 1 ? ATOM 1014 C C . LYS A 1 122 ? 7.078 4.884 -0.847 1.000 14.438 ? 233 LYS A C 1 ? ATOM 1015 O O . LYS A 1 122 ? 8.313 4.831 -0.973 1.000 12.978 ? 233 LYS A O 1 ? ATOM 1016 C CB . LYS A 1 122 ? 6.113 4.799 -3.183 1.000 22.481 ? 233 LYS A CB 1 ? ATOM 1017 C CG . LYS A 1 122 ? 4.842 3.971 -3.264 1.000 29.876 ? 233 LYS A CG 1 ? ATOM 1018 C CD . LYS A 1 122 ? 4.768 3.148 -4.550 1.000 39.962 ? 233 LYS A CD 1 ? ATOM 1019 C CE . LYS A 1 122 ? 5.197 1.689 -4.417 1.000 48.674 ? 233 LYS A CE 1 ? ATOM 1020 N NZ . LYS A 1 122 ? 6.277 1.454 -3.418 1.000 54.076 ? 233 LYS A NZ 1 ? ATOM 1021 N N . LEU A 1 123 ? 6.395 4.396 0.193 1.000 13.120 ? 234 LEU A N 1 ? ATOM 1022 C CA . LEU A 1 123 ? 6.990 3.447 1.139 1.000 13.239 ? 234 LEU A CA 1 ? ATOM 1023 C C . LEU A 1 123 ? 6.306 2.101 0.966 1.000 13.435 ? 234 LEU A C 1 ? ATOM 1024 O O . LEU A 1 123 ? 5.060 2.051 1.149 1.000 14.962 ? 234 LEU A O 1 ? ATOM 1025 C CB . LEU A 1 123 ? 6.838 3.959 2.560 1.000 14.737 ? 234 LEU A CB 1 ? ATOM 1026 C CG . LEU A 1 123 ? 7.315 2.997 3.653 1.000 13.880 ? 234 LEU A CG 1 ? ATOM 1027 C CD1 . LEU A 1 123 ? 8.787 2.714 3.496 1.000 13.897 ? 234 LEU A CD1 1 ? ATOM 1028 C CD2 . LEU A 1 123 ? 7.022 3.620 5.002 1.000 15.790 ? 234 LEU A CD2 1 ? ATOM 1029 N N . GLY A 1 124 ? 7.080 1.066 0.657 1.000 12.255 ? 235 GLY A N 1 ? ATOM 1030 C CA . GLY A 1 124 ? 6.581 -0.321 0.583 1.000 13.816 ? 235 GLY A CA 1 ? ATOM 1031 C C . GLY A 1 124 ? 6.927 -1.044 1.857 1.000 14.636 ? 235 GLY A C 1 ? ATOM 1032 O O . GLY A 1 124 ? 8.059 -0.887 2.327 1.000 15.306 ? 235 GLY A O 1 ? ATOM 1033 N N . ILE A 1 125 ? 5.950 -1.704 2.470 1.000 15.141 ? 236 ILE A N 1 ? ATOM 1034 C CA . ILE A 1 125 ? 6.144 -2.457 3.737 1.000 15.702 ? 236 ILE A CA 1 ? ATOM 1035 C C . ILE A 1 125 ? 5.839 -3.923 3.433 1.000 15.407 ? 236 ILE A C 1 ? ATOM 1036 O O . ILE A 1 125 ? 4.693 -4.202 3.001 1.000 14.919 ? 236 ILE A O 1 ? ATOM 1037 C CB . ILE A 1 125 ? 5.225 -1.897 4.838 1.000 16.687 ? 236 ILE A CB 1 ? ATOM 1038 C CG1 . ILE A 1 125 ? 5.417 -0.392 5.030 1.000 17.118 ? 236 ILE A CG1 1 ? ATOM 1039 C CG2 . ILE A 1 125 ? 5.425 -2.683 6.134 1.000 18.431 ? 236 ILE A CG2 1 ? ATOM 1040 C CD1 . ILE A 1 125 ? 4.322 0.308 5.817 1.000 18.763 ? 236 ILE A CD1 1 ? ATOM 1041 N N . SER A 1 126 ? 6.785 -4.826 3.670 1.000 14.479 ? 237 SER A N 1 ? ATOM 1042 C CA . SER A 1 126 ? 6.596 -6.261 3.366 1.000 14.985 ? 237 SER A CA 1 ? ATOM 1043 C C . SER A 1 126 ? 7.320 -7.124 4.397 1.000 15.432 ? 237 SER A C 1 ? ATOM 1044 O O . SER A 1 126 ? 8.082 -6.581 5.259 1.000 13.198 ? 237 SER A O 1 ? ATOM 1045 C CB . SER A 1 126 ? 7.024 -6.584 1.947 1.000 16.359 ? 237 SER A CB 1 ? ATOM 1046 O OG . SER A 1 126 ? 8.417 -6.382 1.799 1.000 17.640 ? 237 SER A OG 1 ? ATOM 1047 N N . GLY A 1 127 ? 7.032 -8.424 4.325 1.000 15.985 ? 238 GLY A N 1 ? ATOM 1048 C CA . GLY A 1 127 ? 7.679 -9.447 5.151 1.000 16.557 ? 238 GLY A CA 1 ? ATOM 1049 C C . GLY A 1 127 ? 6.732 -10.107 6.123 1.000 15.872 ? 238 GLY A C 1 ? ATOM 1050 O O . GLY A 1 127 ? 5.495 -10.036 5.963 1.000 14.957 ? 238 GLY A O 1 ? ATOM 1051 N N . ASP A 1 128 ? 7.317 -10.733 7.133 1.000 15.822 ? 239 ASP A N 1 ? ATOM 1052 C CA . ASP A 1 128 ? 6.610 -11.662 8.047 1.000 16.369 ? 239 ASP A CA 1 ? ATOM 1053 C C . ASP A 1 128 ? 6.046 -10.879 9.239 1.000 17.408 ? 239 ASP A C 1 ? ATOM 1054 O O . ASP A 1 128 ? 6.513 -11.119 10.363 1.000 18.074 ? 239 ASP A O 1 ? ATOM 1055 C CB . ASP A 1 128 ? 7.561 -12.790 8.442 1.000 16.830 ? 239 ASP A CB 1 ? ATOM 1056 C CG . ASP A 1 128 ? 8.094 -13.520 7.214 1.000 17.321 ? 239 ASP A CG 1 ? ATOM 1057 O OD1 . ASP A 1 128 ? 7.291 -13.768 6.318 1.000 19.351 ? 239 ASP A OD1 1 ? ATOM 1058 O OD2 . ASP A 1 128 ? 9.295 -13.774 7.139 1.000 15.617 ? 239 ASP A OD2 1 ? ATOM 1059 N N . ILE A 1 129 ? 5.087 -9.976 8.985 1.000 16.493 ? 240 ILE A N 1 ? ATOM 1060 C CA . ILE A 1 129 ? 4.454 -9.105 10.006 1.000 17.431 ? 240 ILE A CA 1 ? ATOM 1061 C C . ILE A 1 129 ? 2.942 -9.109 9.818 1.000 16.759 ? 240 ILE A C 1 ? ATOM 1062 O O . ILE A 1 129 ? 2.480 -9.292 8.703 1.000 16.426 ? 240 ILE A O 1 ? ATOM 1063 C CB . ILE A 1 129 ? 5.008 -7.666 9.990 1.000 17.507 ? 240 ILE A CB 1 ? ATOM 1064 C CG1 . ILE A 1 129 ? 4.765 -6.995 8.643 1.000 18.109 ? 240 ILE A CG1 1 ? ATOM 1065 C CG2 . ILE A 1 129 ? 6.476 -7.666 10.352 1.000 18.014 ? 240 ILE A CG2 1 ? ATOM 1066 C CD1 . ILE A 1 129 ? 5.277 -5.602 8.555 1.000 19.484 ? 240 ILE A CD1 1 ? ATOM 1067 N N . ASP A 1 130 ? 2.227 -8.944 10.915 1.000 17.115 ? 241 ASP A N 1 ? ATOM 1068 C CA . ASP A 1 130 ? 0.855 -8.387 10.919 1.000 20.403 ? 241 ASP A CA 1 ? ATOM 1069 C C . ASP A 1 130 ? 1.015 -6.870 11.026 1.000 19.633 ? 241 ASP A C 1 ? ATOM 1070 O O . ASP A 1 130 ? 1.648 -6.387 11.993 1.000 18.281 ? 241 ASP A O 1 ? ATOM 1071 C CB . ASP A 1 130 ? 0.049 -8.980 12.071 1.000 24.694 ? 241 ASP A CB 1 ? ATOM 1072 C CG . ASP A 1 130 ? -0.181 -10.473 11.927 1.000 27.237 ? 241 ASP A CG 1 ? ATOM 1073 O OD1 . ASP A 1 130 ? -0.381 -10.921 10.796 1.000 30.303 ? 241 ASP A OD1 1 ? ATOM 1074 O OD2 . ASP A 1 130 ? -0.148 -11.171 12.947 1.000 33.381 ? 241 ASP A OD2 1 ? ATOM 1075 N N . LEU A 1 131 ? 0.500 -6.139 10.057 1.000 17.263 ? 242 LEU A N 1 ? ATOM 1076 C CA . LEU A 1 131 ? 0.630 -4.674 10.034 1.000 17.730 ? 242 LEU A CA 1 ? ATOM 1077 C C . LEU A 1 131 ? -0.611 -4.054 10.665 1.000 17.472 ? 242 LEU A C 1 ? ATOM 1078 O O . LEU A 1 131 ? -1.749 -4.336 10.198 1.000 17.646 ? 242 LEU A O 1 ? ATOM 1079 C CB . LEU A 1 131 ? 0.839 -4.261 8.578 1.000 18.526 ? 242 LEU A CB 1 ? ATOM 1080 C CG . LEU A 1 131 ? 0.993 -2.768 8.341 1.000 18.136 ? 242 LEU A CG 1 ? ATOM 1081 C CD1 . LEU A 1 131 ? 2.183 -2.227 9.121 1.000 18.768 ? 242 LEU A CD1 1 ? ATOM 1082 C CD2 . LEU A 1 131 ? 1.148 -2.531 6.843 1.000 17.907 ? 242 LEU A CD2 1 ? ATOM 1083 N N . THR A 1 132 ? -0.412 -3.215 11.672 1.000 16.250 ? 243 THR A N 1 ? ATOM 1084 C CA . THR A 1 132 ? -1.512 -2.587 12.424 1.000 17.402 ? 243 THR A CA 1 ? ATOM 1085 C C . THR A 1 132 ? -1.808 -1.215 11.846 1.000 17.930 ? 243 THR A C 1 ? ATOM 1086 O O . THR A 1 132 ? -2.982 -0.903 11.593 1.000 15.917 ? 243 THR A O 1 ? ATOM 1087 C CB . THR A 1 132 ? -1.232 -2.536 13.932 1.000 16.705 ? 243 THR A CB 1 ? ATOM 1088 O OG1 . THR A 1 132 ? -1.106 -3.884 14.361 1.000 17.615 ? 243 THR A OG1 1 ? ATOM 1089 C CG2 . THR A 1 132 ? -2.382 -1.925 14.694 1.000 18.262 ? 243 THR A CG2 1 ? ATOM 1090 N N . SER A 1 133 ? -0.781 -0.407 11.643 1.000 16.741 ? 244 SER A N 1 ? ATOM 1091 C CA A SER A 1 133 ? -0.944 1.021 11.294 0.800 16.793 ? 244 SER A CA 1 ? ATOM 1092 C CA B SER A 1 133 ? -0.977 0.985 11.183 0.200 15.633 ? 244 SER A CA 1 ? ATOM 1093 C C . SER A 1 133 ? 0.320 1.487 10.557 1.000 15.521 ? 244 SER A C 1 ? ATOM 1094 O O . SER A 1 133 ? 1.405 0.980 10.869 1.000 14.090 ? 244 SER A O 1 ? ATOM 1095 C CB A SER A 1 133 ? -1.177 1.827 12.548 0.800 17.523 ? 244 SER A CB 1 ? ATOM 1096 C CB B SER A 1 133 ? -1.463 1.879 12.298 0.200 15.187 ? 244 SER A CB 1 ? ATOM 1097 O OG A SER A 1 133 ? -1.339 3.195 12.232 0.800 20.096 ? 244 SER A OG 1 ? ATOM 1098 O OG B SER A 1 133 ? -0.460 2.070 13.284 0.200 14.043 ? 244 SER A OG 1 ? ATOM 1099 N N . ALA A 1 134 ? 0.180 2.403 9.627 1.000 15.389 ? 245 ALA A N 1 ? ATOM 1100 C CA . ALA A 1 134 ? 1.319 3.028 8.938 1.000 15.949 ? 245 ALA A CA 1 ? ATOM 1101 C C . ALA A 1 134 ? 0.906 4.435 8.621 1.000 17.123 ? 245 ALA A C 1 ? ATOM 1102 O O . ALA A 1 134 ? -0.085 4.575 7.915 1.000 17.838 ? 245 ALA A O 1 ? ATOM 1103 C CB . ALA A 1 134 ? 1.653 2.280 7.683 1.000 17.806 ? 245 ALA A CB 1 ? ATOM 1104 N N . SER A 1 135 ? 1.563 5.425 9.195 1.000 16.882 ? 246 SER A N 1 ? ATOM 1105 C CA . SER A 1 135 ? 1.122 6.817 8.995 1.000 17.038 ? 246 SER A CA 1 ? ATOM 1106 C C . SER A 1 135 ? 2.315 7.742 9.141 1.000 16.572 ? 246 SER A C 1 ? ATOM 1107 O O . SER A 1 135 ? 3.431 7.275 9.488 1.000 15.163 ? 246 SER A O 1 ? ATOM 1108 C CB . SER A 1 135 ? 0.005 7.158 9.938 1.000 18.349 ? 246 SER A CB 1 ? ATOM 1109 O OG . SER A 1 135 ? 0.462 7.148 11.263 1.000 22.952 ? 246 SER A OG 1 ? ATOM 1110 N N . TYR A 1 136 ? 2.087 9.003 8.829 1.000 16.578 ? 247 TYR A N 1 ? ATOM 1111 C CA . TYR A 1 136 ? 3.144 10.021 8.886 1.000 15.319 ? 247 TYR A CA 1 ? ATOM 1112 C C . TYR A 1 136 ? 2.545 11.265 9.510 1.000 16.291 ? 247 TYR A C 1 ? ATOM 1113 O O . TYR A 1 136 ? 1.307 11.509 9.425 1.000 16.878 ? 247 TYR A O 1 ? ATOM 1114 C CB . TYR A 1 136 ? 3.768 10.225 7.500 1.000 15.577 ? 247 TYR A CB 1 ? ATOM 1115 C CG . TYR A 1 136 ? 2.810 10.507 6.375 1.000 15.487 ? 247 TYR A CG 1 ? ATOM 1116 C CD1 . TYR A 1 136 ? 2.158 11.730 6.259 1.000 16.168 ? 247 TYR A CD1 1 ? ATOM 1117 C CD2 . TYR A 1 136 ? 2.550 9.546 5.421 1.000 15.404 ? 247 TYR A CD2 1 ? ATOM 1118 C CE1 . TYR A 1 136 ? 1.250 11.967 5.243 1.000 16.250 ? 247 TYR A CE1 1 ? ATOM 1119 C CE2 . TYR A 1 136 ? 1.662 9.770 4.385 1.000 17.295 ? 247 TYR A CE2 1 ? ATOM 1120 C CZ . TYR A 1 136 ? 1.003 10.986 4.296 1.000 17.275 ? 247 TYR A CZ 1 ? ATOM 1121 O OH . TYR A 1 136 ? 0.131 11.175 3.255 1.000 18.533 ? 247 TYR A OH 1 ? ATOM 1122 N N . THR A 1 137 ? 3.434 12.083 10.039 1.000 17.222 ? 248 THR A N 1 ? ATOM 1123 C CA . THR A 1 137 ? 3.098 13.418 10.532 1.000 18.636 ? 248 THR A CA 1 ? ATOM 1124 C C . THR A 1 137 ? 4.340 14.298 10.413 1.000 20.314 ? 248 THR A C 1 ? ATOM 1125 O O . THR A 1 137 ? 5.427 13.771 10.212 1.000 18.577 ? 248 THR A O 1 ? ATOM 1126 C CB . THR A 1 137 ? 2.546 13.365 11.954 1.000 20.381 ? 248 THR A CB 1 ? ATOM 1127 O OG1 . THR A 1 137 ? 1.916 14.643 12.109 1.000 22.071 ? 248 THR A OG1 1 ? ATOM 1128 C CG2 . THR A 1 137 ? 3.604 13.108 13.010 1.000 20.459 ? 248 THR A CG2 1 ? ATOM 1129 N N . MET A 1 138 ? 4.138 15.603 10.480 1.000 20.178 ? 249 MET A N 1 ? ATOM 1130 C CA A MET A 1 138 ? 5.230 16.604 10.545 0.500 21.754 ? 249 MET A CA 1 ? ATOM 1131 C CA B MET A 1 138 ? 5.248 16.578 10.540 0.500 21.241 ? 249 MET A CA 1 ? ATOM 1132 C C . MET A 1 138 ? 5.451 16.930 12.015 1.000 23.299 ? 249 MET A C 1 ? ATOM 1133 O O . MET A 1 138 ? 4.449 17.225 12.682 1.000 25.264 ? 249 MET A O 1 ? ATOM 1134 C CB A MET A 1 138 ? 4.851 17.889 9.809 0.500 22.019 ? 249 MET A CB 1 ? ATOM 1135 C CB B MET A 1 138 ? 4.922 17.819 9.705 0.500 20.845 ? 249 MET A CB 1 ? ATOM 1136 C CG A MET A 1 138 ? 4.713 17.691 8.331 0.500 22.420 ? 249 MET A CG 1 ? ATOM 1137 C CG B MET A 1 138 ? 4.589 17.490 8.255 0.500 20.600 ? 249 MET A CG 1 ? ATOM 1138 S SD A MET A 1 138 ? 6.258 17.108 7.570 0.500 23.837 ? 249 MET A SD 1 ? ATOM 1139 S SD B MET A 1 138 ? 5.920 16.598 7.358 0.500 20.903 ? 249 MET A SD 1 ? ATOM 1140 C CE A MET A 1 138 ? 5.677 16.959 5.882 0.500 23.452 ? 249 MET A CE 1 ? ATOM 1141 C CE B MET A 1 138 ? 7.322 17.670 7.683 0.500 20.462 ? 249 MET A CE 1 ? ATOM 1142 N N . ILE A 1 139 ? 6.686 16.851 12.491 1.000 22.780 ? 250 ILE A N 1 ? ATOM 1143 C CA . ILE A 1 139 ? 7.028 17.274 13.872 1.000 25.214 ? 250 ILE A CA 1 ? ATOM 1144 C C . ILE A 1 139 ? 7.757 18.614 13.810 1.000 28.856 ? 250 ILE A C 1 ? ATOM 1145 O O . ILE A 1 139 ? 7.891 19.224 12.745 1.000 26.085 ? 250 ILE A O 1 ? ATOM 1146 C CB . ILE A 1 139 ? 7.830 16.209 14.623 1.000 26.837 ? 250 ILE A CB 1 ? ATOM 1147 C CG1 . ILE A 1 139 ? 9.219 15.987 14.032 1.000 28.871 ? 250 ILE A CG1 1 ? ATOM 1148 C CG2 . ILE A 1 139 ? 7.024 14.918 14.710 1.000 30.194 ? 250 ILE A CG2 1 ? ATOM 1149 C CD1 . ILE A 1 139 ? 10.085 15.161 14.934 1.000 28.315 ? 250 ILE A CD1 1 ? ATOM 1150 O OXT . ILE A 1 139 ? 8.186 19.035 14.879 1.000 28.442 ? 250 ILE A OXT 1 ? HETATM 1151 C C4 . 4IZ B 2 . ? 18.210 -6.922 -0.596 1.000 18.054 ? 301 4IZ A C4 1 ? HETATM 1152 C C5 . 4IZ B 2 . ? 19.753 -6.730 -0.837 1.000 18.282 ? 301 4IZ A C5 1 ? HETATM 1153 C C6 . 4IZ B 2 . ? 20.344 -5.602 0.019 1.000 17.457 ? 301 4IZ A C6 1 ? HETATM 1154 C C3 . 4IZ B 2 . ? 17.721 -8.092 -1.458 1.000 18.714 ? 301 4IZ A C3 1 ? HETATM 1155 O O2 . 4IZ B 2 . ? 18.141 -10.374 -2.035 1.000 21.682 ? 301 4IZ A O2 1 ? HETATM 1156 C C2 . 4IZ B 2 . ? 18.518 -9.335 -1.151 1.000 21.640 ? 301 4IZ A C2 1 ? HETATM 1157 O O3 . 4IZ B 2 . ? 16.390 -8.350 -1.183 1.000 18.836 ? 301 4IZ A O3 1 ? HETATM 1158 O O4 . 4IZ B 2 . ? 17.929 -7.193 0.798 1.000 15.649 ? 301 4IZ A O4 1 ? HETATM 1159 O O6 . 4IZ B 2 . ? 21.765 -5.518 -0.156 1.000 16.433 ? 301 4IZ A O6 1 ? HETATM 1160 O O5 . 4IZ B 2 . ? 20.442 -7.973 -0.490 1.000 18.557 ? 301 4IZ A O5 1 ? HETATM 1161 C C1 . 4IZ B 2 . ? 20.025 -9.070 -1.295 1.000 21.816 ? 301 4IZ A C1 1 ? HETATM 1162 SE SE1 . 4IZ B 2 . ? 21.045 -10.639 -0.615 1.000 23.460 ? 301 4IZ A SE1 1 ? HETATM 1163 C CAN . 4IZ B 2 . ? 22.805 -9.990 -0.807 1.000 23.851 ? 301 4IZ A CAN 1 ? HETATM 1164 O OAO . 4IZ B 2 . ? 23.444 -10.676 -1.926 1.000 25.743 ? 301 4IZ A OAO 1 ? HETATM 1165 C CAP . 4IZ B 2 . ? 24.799 -10.217 -2.165 1.000 27.709 ? 301 4IZ A CAP 1 ? HETATM 1166 C CAV . 4IZ B 2 . ? 25.285 -11.112 -3.313 1.000 31.175 ? 301 4IZ A CAV 1 ? HETATM 1167 O OAW . 4IZ B 2 . ? 24.457 -10.733 -4.424 1.000 38.003 ? 301 4IZ A OAW 1 ? HETATM 1168 C CAQ . 4IZ B 2 . ? 25.679 -10.442 -0.978 1.000 29.481 ? 301 4IZ A CAQ 1 ? HETATM 1169 O OAU . 4IZ B 2 . ? 25.804 -11.859 -0.637 1.000 26.985 ? 301 4IZ A OAU 1 ? HETATM 1170 C CAR . 4IZ B 2 . ? 25.028 -9.743 0.210 1.000 27.301 ? 301 4IZ A CAR 1 ? HETATM 1171 O OAT . 4IZ B 2 . ? 25.832 -10.048 1.316 1.000 29.848 ? 301 4IZ A OAT 1 ? HETATM 1172 C CAM . 4IZ B 2 . ? 23.653 -10.247 0.458 1.000 24.811 ? 301 4IZ A CAM 1 ? HETATM 1173 O OAS . 4IZ B 2 . ? 23.142 -9.578 1.620 1.000 21.691 ? 301 4IZ A OAS 1 ? HETATM 1174 CL CL . CL C 3 . ? 19.212 11.741 -6.608 1.000 20.249 ? 302 CL A CL 1 ? HETATM 1175 O O . HOH D 4 . ? 24.363 12.047 8.729 1.000 25.288 ? 401 HOH A O 1 ? HETATM 1176 O O . HOH D 4 . ? 24.655 -13.216 9.243 1.000 30.522 ? 402 HOH A O 1 ? HETATM 1177 O O . HOH D 4 . ? 13.538 -13.727 16.844 0.500 20.088 ? 403 HOH A O 1 ? HETATM 1178 O O . HOH D 4 . ? 0.901 4.362 12.629 1.000 27.760 ? 404 HOH A O 1 ? HETATM 1179 O O . HOH D 4 . ? 10.957 -6.957 21.318 1.000 26.402 ? 405 HOH A O 1 ? HETATM 1180 O O . HOH D 4 . ? 23.160 2.533 8.234 1.000 20.625 ? 406 HOH A O 1 ? HETATM 1181 O O . HOH D 4 . ? 12.136 -5.632 -0.196 1.000 24.664 ? 407 HOH A O 1 ? HETATM 1182 O O . HOH D 4 . ? 18.667 5.746 -11.176 1.000 19.007 ? 408 HOH A O 1 ? HETATM 1183 O O . HOH D 4 . ? 22.341 -9.646 16.521 1.000 27.947 ? 409 HOH A O 1 ? HETATM 1184 O O . HOH D 4 . ? 9.082 -3.538 1.261 1.000 16.825 ? 410 HOH A O 1 ? HETATM 1185 O O . HOH D 4 . ? -1.172 -7.595 8.157 0.500 6.343 ? 411 HOH A O 1 ? HETATM 1186 O O . HOH D 4 . ? 23.376 6.142 14.878 1.000 27.178 ? 412 HOH A O 1 ? HETATM 1187 O O . HOH D 4 . ? 8.084 6.972 -6.098 1.000 16.097 ? 413 HOH A O 1 ? HETATM 1188 O O . HOH D 4 . ? 24.767 5.869 6.609 1.000 15.167 ? 414 HOH A O 1 ? HETATM 1189 O O . HOH D 4 . ? 15.573 1.827 -11.798 1.000 20.507 ? 415 HOH A O 1 ? HETATM 1190 O O . HOH D 4 . ? 10.186 -1.383 -8.746 1.000 31.503 ? 416 HOH A O 1 ? HETATM 1191 O O . HOH D 4 . ? 12.237 -16.152 13.617 1.000 30.439 ? 417 HOH A O 1 ? HETATM 1192 O O . HOH D 4 . ? 15.447 -13.517 22.249 1.000 23.442 ? 418 HOH A O 1 ? HETATM 1193 O O . HOH D 4 . ? 14.470 14.353 -11.339 1.000 25.471 ? 419 HOH A O 1 ? HETATM 1194 O O . HOH D 4 . ? 17.930 5.167 -15.367 1.000 28.821 ? 420 HOH A O 1 ? HETATM 1195 O O . HOH D 4 . ? 3.029 9.074 -4.135 1.000 25.614 ? 421 HOH A O 1 ? HETATM 1196 O O . HOH D 4 . ? 19.251 7.307 0.146 1.000 10.483 ? 422 HOH A O 1 ? HETATM 1197 O O . HOH D 4 . ? 24.198 5.693 3.175 1.000 11.242 ? 423 HOH A O 1 ? HETATM 1198 O O . HOH D 4 . ? 4.065 9.330 12.482 1.000 16.808 ? 424 HOH A O 1 ? HETATM 1199 O O . HOH D 4 . ? 17.677 12.170 18.084 0.500 11.524 ? 425 HOH A O 1 ? HETATM 1200 O O . HOH D 4 . ? 16.615 0.370 -9.097 1.000 15.920 ? 426 HOH A O 1 ? HETATM 1201 O O . HOH D 4 . ? 15.635 -8.904 1.416 1.000 23.806 ? 427 HOH A O 1 ? HETATM 1202 O O . HOH D 4 . ? 17.346 7.437 -7.377 1.000 13.495 ? 428 HOH A O 1 ? HETATM 1203 O O . HOH D 4 . ? 17.666 9.492 0.582 1.000 13.816 ? 429 HOH A O 1 ? HETATM 1204 O O . HOH D 4 . ? 1.480 9.473 12.490 1.000 23.464 ? 430 HOH A O 1 ? HETATM 1205 O O . HOH D 4 . ? -0.609 8.831 1.871 1.000 29.598 ? 431 HOH A O 1 ? HETATM 1206 O O . HOH D 4 . ? 22.354 -5.776 -7.496 1.000 28.884 ? 432 HOH A O 1 ? HETATM 1207 O O . HOH D 4 . ? 9.378 -5.717 19.441 1.000 18.541 ? 433 HOH A O 1 ? HETATM 1208 O O . HOH D 4 . ? 19.065 18.403 3.479 1.000 17.920 ? 434 HOH A O 1 ? HETATM 1209 O O . HOH D 4 . ? 16.623 -14.175 7.505 1.000 21.539 ? 435 HOH A O 1 ? HETATM 1210 O O . HOH D 4 . ? 27.788 -4.761 0.406 1.000 24.561 ? 436 HOH A O 1 ? HETATM 1211 O O . HOH D 4 . ? 10.086 3.776 17.993 1.000 11.705 ? 437 HOH A O 1 ? HETATM 1212 O O . HOH D 4 . ? 22.754 -12.785 15.894 1.000 26.963 ? 438 HOH A O 1 ? HETATM 1213 O O . HOH D 4 . ? 20.744 -6.904 19.759 1.000 27.523 ? 439 HOH A O 1 ? HETATM 1214 O O . HOH D 4 . ? 22.285 8.382 -5.896 1.000 29.141 ? 440 HOH A O 1 ? HETATM 1215 O O . HOH D 4 . ? 19.296 12.323 -9.591 1.000 27.279 ? 441 HOH A O 1 ? HETATM 1216 O O . HOH D 4 . ? 27.026 2.073 -2.683 1.000 26.085 ? 442 HOH A O 1 ? HETATM 1217 O O . HOH D 4 . ? 17.109 6.367 22.130 1.000 24.864 ? 443 HOH A O 1 ? HETATM 1218 O O . HOH D 4 . ? -5.056 -2.821 3.945 1.000 19.856 ? 444 HOH A O 1 ? HETATM 1219 O O . HOH D 4 . ? 14.272 -6.493 -2.099 1.000 28.096 ? 445 HOH A O 1 ? HETATM 1220 O O . HOH D 4 . ? 15.486 -10.833 3.599 1.000 28.839 ? 446 HOH A O 1 ? HETATM 1221 O O . HOH D 4 . ? 23.316 -6.810 -2.341 1.000 29.821 ? 447 HOH A O 1 ? HETATM 1222 O O . HOH D 4 . ? 4.494 6.987 19.235 0.500 13.590 ? 448 HOH A O 1 ? HETATM 1223 O O . HOH D 4 . ? 17.712 10.830 -12.114 1.000 24.799 ? 449 HOH A O 1 ? HETATM 1224 O O . HOH D 4 . ? 9.439 -7.452 17.430 1.000 16.924 ? 450 HOH A O 1 ? HETATM 1225 O O . HOH D 4 . ? -0.519 9.708 7.502 1.000 32.644 ? 451 HOH A O 1 ? HETATM 1226 O O . HOH D 4 . ? 5.483 -9.594 2.020 1.000 22.870 ? 452 HOH A O 1 ? HETATM 1227 O O . HOH D 4 . ? 24.279 2.969 -3.396 1.000 18.284 ? 453 HOH A O 1 ? HETATM 1228 O O . HOH D 4 . ? 16.000 2.711 -14.116 1.000 23.636 ? 454 HOH A O 1 ? HETATM 1229 O O . HOH D 4 . ? 24.017 4.323 12.514 1.000 22.167 ? 455 HOH A O 1 ? HETATM 1230 O O . HOH D 4 . ? 23.174 1.584 -5.427 1.000 22.553 ? 456 HOH A O 1 ? HETATM 1231 O O . HOH D 4 . ? 21.651 -9.526 -4.898 1.000 30.418 ? 457 HOH A O 1 ? HETATM 1232 O O . HOH D 4 . ? -2.893 2.980 9.204 1.000 21.179 ? 458 HOH A O 1 ? HETATM 1233 O O . HOH D 4 . ? 20.241 -10.527 18.383 1.000 31.013 ? 459 HOH A O 1 ? HETATM 1234 O O . HOH D 4 . ? 20.053 8.812 -7.157 1.000 20.076 ? 460 HOH A O 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.ndb_seq_num _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 _pdbx_poly_seq_scheme.hetero A 1 1 GLY 1 112 112 GLY GLY A . n A 1 2 PRO 2 113 113 PRO PRO A . n A 1 3 LEU 3 114 114 LEU LEU A . n A 1 4 ILE 4 115 115 ILE ILE A . n A 1 5 VAL 5 116 116 VAL VAL A . n A 1 6 PRO 6 117 117 PRO PRO A . n A 1 7 TYR 7 118 118 TYR TYR A . n A 1 8 ASN 8 119 119 ASN ASN A . n A 1 9 LEU 9 120 120 LEU LEU A . n A 1 10 PRO 10 121 121 PRO PRO A . n A 1 11 LEU 11 122 122 LEU LEU A . n A 1 12 PRO 12 123 123 PRO PRO A . n A 1 13 GLY 13 124 124 GLY GLY A . n A 1 14 GLY 14 125 125 GLY GLY A . n A 1 15 VAL 15 126 126 VAL VAL A . n A 1 16 VAL 16 127 127 VAL VAL A . n A 1 17 PRO 17 128 128 PRO PRO A . n A 1 18 ARG 18 129 129 ARG ARG A . n A 1 19 MET 19 130 130 MET MET A . n A 1 20 LEU 20 131 131 LEU LEU A . n A 1 21 ILE 21 132 132 ILE ILE A . n A 1 22 THR 22 133 133 THR THR A . n A 1 23 ILE 23 134 134 ILE ILE A . n A 1 24 LEU 24 135 135 LEU LEU A . n A 1 25 GLY 25 136 136 GLY GLY A . n A 1 26 THR 26 137 137 THR THR A . n A 1 27 VAL 27 138 138 VAL VAL A . n A 1 28 LYS 28 139 139 LYS LYS A . n A 1 29 PRO 29 140 140 PRO PRO A . n A 1 30 ASN 30 141 141 ASN ASN A . n A 1 31 ALA 31 142 142 ALA ALA A . n A 1 32 ASN 32 143 143 ASN ASN A . n A 1 33 ARG 33 144 144 ARG ARG A . n A 1 34 ILE 34 145 145 ILE ILE A . n A 1 35 ALA 35 146 146 ALA ALA A . n A 1 36 LEU 36 147 147 LEU LEU A . n A 1 37 ASP 37 148 148 ASP ASP A . n A 1 38 PHE 38 149 149 PHE PHE A . n A 1 39 GLN 39 150 150 GLN GLN A . n A 1 40 ARG 40 151 151 ARG ARG A . n A 1 41 GLY 41 152 152 GLY GLY A . n A 1 42 ASN 42 153 153 ASN ASN A . n A 1 43 ASP 43 154 154 ASP ASP A . n A 1 44 VAL 44 155 155 VAL VAL A . n A 1 45 ALA 45 156 156 ALA ALA A . n A 1 46 PHE 46 157 157 PHE PHE A . n A 1 47 HIS 47 158 158 HIS HIS A . n A 1 48 PHE 48 159 159 PHE PHE A . n A 1 49 ASN 49 160 160 ASN ASN A . n A 1 50 PRO 50 161 161 PRO PRO A . n A 1 51 ARG 51 162 162 ARG ARG A . n A 1 52 PHE 52 163 163 PHE PHE A . n A 1 53 ASN 53 164 164 ASN ASN A . n A 1 54 GLU 54 165 165 GLU GLU A . n A 1 55 ASN 55 166 166 ASN ASN A . n A 1 56 ASN 56 167 167 ASN ASN A . n A 1 57 ARG 57 168 168 ARG ARG A . n A 1 58 ARG 58 169 169 ARG ARG A . n A 1 59 VAL 59 170 170 VAL VAL A . n A 1 60 ILE 60 171 171 ILE ILE A . n A 1 61 VAL 61 172 172 VAL VAL A . n A 1 62 CYS 62 173 173 CYS CYS A . n A 1 63 ASN 63 174 174 ASN ASN A . n A 1 64 THR 64 175 175 THR THR A . n A 1 65 LYS 65 176 176 LYS LYS A . n A 1 66 LEU 66 177 177 LEU LEU A . n A 1 67 ASP 67 178 178 ASP ASP A . n A 1 68 ASN 68 179 179 ASN ASN A . n A 1 69 ASN 69 180 180 ASN ASN A . n A 1 70 TRP 70 181 181 TRP TRP A . n A 1 71 GLY 71 182 182 GLY GLY A . n A 1 72 ARG 72 183 183 ARG ARG A . n A 1 73 GLU 73 184 184 GLU GLU A . n A 1 74 GLU 74 185 185 GLU GLU A . n A 1 75 ARG 75 186 186 ARG ARG A . n A 1 76 GLN 76 187 187 GLN GLN A . n A 1 77 SER 77 188 188 SER SER A . n A 1 78 VAL 78 189 189 VAL VAL A . n A 1 79 PHE 79 190 190 PHE PHE A . n A 1 80 PRO 80 191 191 PRO PRO A . n A 1 81 PHE 81 192 192 PHE PHE A . n A 1 82 GLU 82 193 193 GLU GLU A . n A 1 83 SER 83 194 194 SER SER A . n A 1 84 GLY 84 195 195 GLY GLY A . n A 1 85 LYS 85 196 196 LYS LYS A . n A 1 86 PRO 86 197 197 PRO PRO A . n A 1 87 PHE 87 198 198 PHE PHE A . n A 1 88 LYS 88 199 199 LYS LYS A . n A 1 89 ILE 89 200 200 ILE ILE A . n A 1 90 GLN 90 201 201 GLN GLN A . n A 1 91 VAL 91 202 202 VAL VAL A . n A 1 92 LEU 92 203 203 LEU LEU A . n A 1 93 VAL 93 204 204 VAL VAL A . n A 1 94 GLU 94 205 205 GLU GLU A . n A 1 95 PRO 95 206 206 PRO PRO A . n A 1 96 ASP 96 207 207 ASP ASP A . n A 1 97 HIS 97 208 208 HIS HIS A . n A 1 98 PHE 98 209 209 PHE PHE A . n A 1 99 LYS 99 210 210 LYS LYS A . n A 1 100 VAL 100 211 211 VAL VAL A . n A 1 101 ALA 101 212 212 ALA ALA A . n A 1 102 VAL 102 213 213 VAL VAL A . n A 1 103 ASN 103 214 214 ASN ASN A . n A 1 104 ASP 104 215 215 ASP ASP A . n A 1 105 ALA 105 216 216 ALA ALA A . n A 1 106 HIS 106 217 217 HIS HIS A . n A 1 107 LEU 107 218 218 LEU LEU A . n A 1 108 LEU 108 219 219 LEU LEU A . n A 1 109 GLN 109 220 220 GLN GLN A . n A 1 110 TYR 110 221 221 TYR TYR A . n A 1 111 ASN 111 222 222 ASN ASN A . n A 1 112 HIS 112 223 223 HIS HIS A . n A 1 113 ARG 113 224 224 ARG ARG A . n A 1 114 VAL 114 225 225 VAL VAL A . n A 1 115 LYS 115 226 226 LYS LYS A . n A 1 116 LYS 116 227 227 LYS LYS A . n A 1 117 LEU 117 228 228 LEU LEU A . n A 1 118 ASN 118 229 229 ASN ASN A . n A 1 119 GLU 119 230 230 GLU GLU A . n A 1 120 ILE 120 231 231 ILE ILE A . n A 1 121 SER 121 232 232 SER SER A . n A 1 122 LYS 122 233 233 LYS LYS A . n A 1 123 LEU 123 234 234 LEU LEU A . n A 1 124 GLY 124 235 235 GLY GLY A . n A 1 125 ILE 125 236 236 ILE ILE A . n A 1 126 SER 126 237 237 SER SER A . n A 1 127 GLY 127 238 238 GLY GLY A . n A 1 128 ASP 128 239 239 ASP ASP A . n A 1 129 ILE 129 240 240 ILE ILE A . n A 1 130 ASP 130 241 241 ASP ASP A . n A 1 131 LEU 131 242 242 LEU LEU A . n A 1 132 THR 132 243 243 THR THR A . n A 1 133 SER 133 244 244 SER SER A . n A 1 134 ALA 134 245 245 ALA ALA A . n A 1 135 SER 135 246 246 SER SER A . n A 1 136 TYR 136 247 247 TYR TYR A . n A 1 137 THR 137 248 248 THR THR A . n A 1 138 MET 138 249 249 MET MET A . n A 1 139 ILE 139 250 250 ILE ILE A . n # loop_ _pdbx_nonpoly_scheme.asym_id _pdbx_nonpoly_scheme.entity_id _pdbx_nonpoly_scheme.mon_id _pdbx_nonpoly_scheme.ndb_seq_num _pdbx_nonpoly_scheme.pdb_seq_num _pdbx_nonpoly_scheme.auth_seq_num _pdbx_nonpoly_scheme.pdb_mon_id _pdbx_nonpoly_scheme.auth_mon_id _pdbx_nonpoly_scheme.pdb_strand_id _pdbx_nonpoly_scheme.pdb_ins_code B 2 4IZ 1 301 251 4IZ DRG A . C 3 CL 1 302 300 CL CL A . D 4 HOH 1 401 54 HOH HOH A . D 4 HOH 2 402 58 HOH HOH A . D 4 HOH 3 403 69 HOH HOH A . D 4 HOH 4 404 70 HOH HOH A . D 4 HOH 5 405 38 HOH HOH A . D 4 HOH 6 406 22 HOH HOH A . D 4 HOH 7 407 37 HOH HOH A . D 4 HOH 8 408 25 HOH HOH A . D 4 HOH 9 409 47 HOH HOH A . D 4 HOH 10 410 9 HOH HOH A . D 4 HOH 11 411 66 HOH HOH A . D 4 HOH 12 412 32 HOH HOH A . D 4 HOH 13 413 13 HOH HOH A . D 4 HOH 14 414 6 HOH HOH A . D 4 HOH 15 415 27 HOH HOH A . D 4 HOH 16 416 33 HOH HOH A . D 4 HOH 17 417 23 HOH HOH A . D 4 HOH 18 418 17 HOH HOH A . D 4 HOH 19 419 36 HOH HOH A . D 4 HOH 20 420 35 HOH HOH A . D 4 HOH 21 421 41 HOH HOH A . D 4 HOH 22 422 4 HOH HOH A . D 4 HOH 23 423 5 HOH HOH A . D 4 HOH 24 424 14 HOH HOH A . D 4 HOH 25 425 73 HOH HOH A . D 4 HOH 26 426 8 HOH HOH A . D 4 HOH 27 427 24 HOH HOH A . D 4 HOH 28 428 10 HOH HOH A . D 4 HOH 29 429 3 HOH HOH A . D 4 HOH 30 430 21 HOH HOH A . D 4 HOH 31 431 46 HOH HOH A . D 4 HOH 32 432 59 HOH HOH A . D 4 HOH 33 433 15 HOH HOH A . D 4 HOH 34 434 53 HOH HOH A . D 4 HOH 35 435 20 HOH HOH A . D 4 HOH 36 436 39 HOH HOH A . D 4 HOH 37 437 55 HOH HOH A . D 4 HOH 38 438 40 HOH HOH A . D 4 HOH 39 439 29 HOH HOH A . D 4 HOH 40 440 45 HOH HOH A . D 4 HOH 41 441 48 HOH HOH A . D 4 HOH 42 442 44 HOH HOH A . D 4 HOH 43 443 28 HOH HOH A . D 4 HOH 44 444 19 HOH HOH A . D 4 HOH 45 445 61 HOH HOH A . D 4 HOH 46 446 42 HOH HOH A . D 4 HOH 47 447 65 HOH HOH A . D 4 HOH 48 448 72 HOH HOH A . D 4 HOH 49 449 30 HOH HOH A . D 4 HOH 50 450 11 HOH HOH A . D 4 HOH 51 451 31 HOH HOH A . D 4 HOH 52 452 56 HOH HOH A . D 4 HOH 53 453 7 HOH HOH A . D 4 HOH 54 454 34 HOH HOH A . D 4 HOH 55 455 16 HOH HOH A . D 4 HOH 56 456 51 HOH HOH A . D 4 HOH 57 457 60 HOH HOH A . D 4 HOH 58 458 57 HOH HOH A . D 4 HOH 59 459 43 HOH HOH A . D 4 HOH 60 460 18 HOH HOH A . # _pdbx_struct_assembly.id 1 _pdbx_struct_assembly.details author_and_software_defined_assembly _pdbx_struct_assembly.method_details PISA _pdbx_struct_assembly.oligomeric_details monomeric _pdbx_struct_assembly.oligomeric_count 1 # _pdbx_struct_assembly_gen.assembly_id 1 _pdbx_struct_assembly_gen.oper_expression 1 _pdbx_struct_assembly_gen.asym_id_list A,B,C,D # _pdbx_struct_oper_list.id 1 _pdbx_struct_oper_list.type 'identity operation' _pdbx_struct_oper_list.name 1_555 _pdbx_struct_oper_list.symmetry_operation x,y,z _pdbx_struct_oper_list.matrix[1][1] 1.0000000000 _pdbx_struct_oper_list.matrix[1][2] 0.0000000000 _pdbx_struct_oper_list.matrix[1][3] 0.0000000000 _pdbx_struct_oper_list.vector[1] 0.0000000000 _pdbx_struct_oper_list.matrix[2][1] 0.0000000000 _pdbx_struct_oper_list.matrix[2][2] 1.0000000000 _pdbx_struct_oper_list.matrix[2][3] 0.0000000000 _pdbx_struct_oper_list.vector[2] 0.0000000000 _pdbx_struct_oper_list.matrix[3][1] 0.0000000000 _pdbx_struct_oper_list.matrix[3][2] 0.0000000000 _pdbx_struct_oper_list.matrix[3][3] 1.0000000000 _pdbx_struct_oper_list.vector[3] 0.0000000000 # 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 2022-07-13 2 'Structure model' 1 1 2022-07-20 3 'Structure model' 1 2 2023-10-18 # _pdbx_audit_revision_details.ordinal 1 _pdbx_audit_revision_details.revision_ordinal 1 _pdbx_audit_revision_details.data_content_type 'Structure model' _pdbx_audit_revision_details.provider repository _pdbx_audit_revision_details.type 'Initial release' _pdbx_audit_revision_details.description ? _pdbx_audit_revision_details.details ? # 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' 'Database references' 2 3 'Structure model' 'Data collection' 3 3 'Structure model' 'Refinement description' # 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' citation 2 2 'Structure model' citation_author 3 3 'Structure model' chem_comp_atom 4 3 'Structure model' chem_comp_bond 5 3 'Structure model' pdbx_initial_refinement_model # 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' '_citation.country' 2 2 'Structure model' '_citation.journal_abbrev' 3 2 'Structure model' '_citation.journal_id_CSD' 4 2 'Structure model' '_citation.journal_id_ISSN' 5 2 'Structure model' '_citation.journal_volume' 6 2 'Structure model' '_citation.pdbx_database_id_DOI' 7 2 'Structure model' '_citation.pdbx_database_id_PubMed' 8 2 'Structure model' '_citation.title' 9 2 'Structure model' '_citation.year' # loop_ _software.citation_id _software.classification _software.compiler_name _software.compiler_version _software.contact_author _software.contact_author_email _software.date _software.description _software.dependencies _software.hardware _software.language _software.location _software.mods _software.name _software.os _software.os_version _software.type _software.version _software.pdbx_ordinal ? refinement ? ? ? ? ? ? ? ? ? ? ? REFMAC ? ? ? 5.8.0253 1 ? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? MOSFLM ? ? ? . 2 ? 'data scaling' ? ? ? ? ? ? ? ? ? ? ? SCALA ? ? ? . 3 ? phasing ? ? ? ? ? ? ? ? ? ? ? MOLREP ? ? ? . 4 # _pdbx_entry_details.entry_id 7RDP _pdbx_entry_details.has_ligand_of_interest Y _pdbx_entry_details.compound_details ? _pdbx_entry_details.source_details ? _pdbx_entry_details.nonpolymer_details ? _pdbx_entry_details.sequence_details ? # _pdbx_validate_torsion.id 1 _pdbx_validate_torsion.PDB_model_num 1 _pdbx_validate_torsion.auth_comp_id ARG _pdbx_validate_torsion.auth_asym_id A _pdbx_validate_torsion.auth_seq_id 129 _pdbx_validate_torsion.PDB_ins_code ? _pdbx_validate_torsion.label_alt_id ? _pdbx_validate_torsion.phi 82.72 _pdbx_validate_torsion.psi 2.74 # _pdbx_validate_peptide_omega.id 1 _pdbx_validate_peptide_omega.PDB_model_num 1 _pdbx_validate_peptide_omega.auth_comp_id_1 PRO _pdbx_validate_peptide_omega.auth_asym_id_1 A _pdbx_validate_peptide_omega.auth_seq_id_1 113 _pdbx_validate_peptide_omega.PDB_ins_code_1 ? _pdbx_validate_peptide_omega.label_alt_id_1 ? _pdbx_validate_peptide_omega.auth_comp_id_2 LEU _pdbx_validate_peptide_omega.auth_asym_id_2 A _pdbx_validate_peptide_omega.auth_seq_id_2 114 _pdbx_validate_peptide_omega.PDB_ins_code_2 ? _pdbx_validate_peptide_omega.label_alt_id_2 ? _pdbx_validate_peptide_omega.omega 144.23 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.pdbx_ordinal 4IZ C4 C N R 1 4IZ C5 C N R 2 4IZ C6 C N N 3 4IZ C3 C N S 4 4IZ O2 O N N 5 4IZ C2 C N R 6 4IZ O3 O N N 7 4IZ O4 O N N 8 4IZ O6 O N N 9 4IZ O5 O N N 10 4IZ C1 C N S 11 4IZ SE1 SE N N 12 4IZ CAN C N S 13 4IZ OAO O N N 14 4IZ CAP C N R 15 4IZ CAV C N N 16 4IZ OAW O N N 17 4IZ CAQ C N R 18 4IZ OAU O N N 19 4IZ CAR C N S 20 4IZ OAT O N N 21 4IZ CAM C N R 22 4IZ OAS O N N 23 4IZ H1 H N N 24 4IZ H2 H N N 25 4IZ H3 H N N 26 4IZ H4 H N N 27 4IZ H5 H N N 28 4IZ H6 H N N 29 4IZ H7 H N N 30 4IZ H8 H N N 31 4IZ H9 H N N 32 4IZ H10 H N N 33 4IZ H11 H N N 34 4IZ H12 H N N 35 4IZ H13 H N N 36 4IZ H14 H N N 37 4IZ H15 H N N 38 4IZ H16 H N N 39 4IZ H17 H N N 40 4IZ H18 H N N 41 4IZ H19 H N N 42 4IZ H20 H N N 43 4IZ H21 H N N 44 4IZ H22 H N N 45 ALA N N N N 46 ALA CA C N S 47 ALA C C N N 48 ALA O O N N 49 ALA CB C N N 50 ALA OXT O N N 51 ALA H H N N 52 ALA H2 H N N 53 ALA HA H N N 54 ALA HB1 H N N 55 ALA HB2 H N N 56 ALA HB3 H N N 57 ALA HXT H N N 58 ARG N N N N 59 ARG CA C N S 60 ARG C C N N 61 ARG O O N N 62 ARG CB C N N 63 ARG CG C N N 64 ARG CD C N N 65 ARG NE N N N 66 ARG CZ C N N 67 ARG NH1 N N N 68 ARG NH2 N N N 69 ARG OXT O N N 70 ARG H H N N 71 ARG H2 H N N 72 ARG HA H N N 73 ARG HB2 H N N 74 ARG HB3 H N N 75 ARG HG2 H N N 76 ARG HG3 H N N 77 ARG HD2 H N N 78 ARG HD3 H N N 79 ARG HE H N N 80 ARG HH11 H N N 81 ARG HH12 H N N 82 ARG HH21 H N N 83 ARG HH22 H N N 84 ARG HXT H N N 85 ASN N N N N 86 ASN CA C N S 87 ASN C C N N 88 ASN O O N N 89 ASN CB C N N 90 ASN CG C N N 91 ASN OD1 O N N 92 ASN ND2 N N N 93 ASN OXT O N N 94 ASN H H N N 95 ASN H2 H N N 96 ASN HA H N N 97 ASN HB2 H N N 98 ASN HB3 H N N 99 ASN HD21 H N N 100 ASN HD22 H N N 101 ASN HXT H N N 102 ASP N N N N 103 ASP CA C N S 104 ASP C C N N 105 ASP O O N N 106 ASP CB C N N 107 ASP CG C N N 108 ASP OD1 O N N 109 ASP OD2 O N N 110 ASP OXT O N N 111 ASP H H N N 112 ASP H2 H N N 113 ASP HA H N N 114 ASP HB2 H N N 115 ASP HB3 H N N 116 ASP HD2 H N N 117 ASP HXT H N N 118 CL CL CL N N 119 CYS N N N N 120 CYS CA C N R 121 CYS C C N N 122 CYS O O N N 123 CYS CB C N N 124 CYS SG S N N 125 CYS OXT O N N 126 CYS H H N N 127 CYS H2 H N N 128 CYS HA H N N 129 CYS HB2 H N N 130 CYS HB3 H N N 131 CYS HG H N N 132 CYS HXT H N N 133 GLN N N N N 134 GLN CA C N S 135 GLN C C N N 136 GLN O O N N 137 GLN CB C N N 138 GLN CG C N N 139 GLN CD C N N 140 GLN OE1 O N N 141 GLN NE2 N N N 142 GLN OXT O N N 143 GLN H H N N 144 GLN H2 H N N 145 GLN HA H N N 146 GLN HB2 H N N 147 GLN HB3 H N N 148 GLN HG2 H N N 149 GLN HG3 H N N 150 GLN HE21 H N N 151 GLN HE22 H N N 152 GLN HXT H N N 153 GLU N N N N 154 GLU CA C N S 155 GLU C C N N 156 GLU O O N N 157 GLU CB C N N 158 GLU CG C N N 159 GLU CD C N N 160 GLU OE1 O N N 161 GLU OE2 O N N 162 GLU OXT O N N 163 GLU H H N N 164 GLU H2 H N N 165 GLU HA H N N 166 GLU HB2 H N N 167 GLU HB3 H N N 168 GLU HG2 H N N 169 GLU HG3 H N N 170 GLU HE2 H N N 171 GLU HXT H N N 172 GLY N N N N 173 GLY CA C N N 174 GLY C C N N 175 GLY O O N N 176 GLY OXT O N N 177 GLY H H N N 178 GLY H2 H N N 179 GLY HA2 H N N 180 GLY HA3 H N N 181 GLY HXT H N N 182 HIS N N N N 183 HIS CA C N S 184 HIS C C N N 185 HIS O O N N 186 HIS CB C N N 187 HIS CG C Y N 188 HIS ND1 N Y N 189 HIS CD2 C Y N 190 HIS CE1 C Y N 191 HIS NE2 N Y N 192 HIS OXT O N N 193 HIS H H N N 194 HIS H2 H N N 195 HIS HA H N N 196 HIS HB2 H N N 197 HIS HB3 H N N 198 HIS HD1 H N N 199 HIS HD2 H N N 200 HIS HE1 H N N 201 HIS HE2 H N N 202 HIS HXT H N N 203 HOH O O N N 204 HOH H1 H N N 205 HOH H2 H N N 206 ILE N N N N 207 ILE CA C N S 208 ILE C C N N 209 ILE O O N N 210 ILE CB C N S 211 ILE CG1 C N N 212 ILE CG2 C N N 213 ILE CD1 C N N 214 ILE OXT O N N 215 ILE H H N N 216 ILE H2 H N N 217 ILE HA H N N 218 ILE HB H N N 219 ILE HG12 H N N 220 ILE HG13 H N N 221 ILE HG21 H N N 222 ILE HG22 H N N 223 ILE HG23 H N N 224 ILE HD11 H N N 225 ILE HD12 H N N 226 ILE HD13 H N N 227 ILE HXT H N N 228 LEU N N N N 229 LEU CA C N S 230 LEU C C N N 231 LEU O O N N 232 LEU CB C N N 233 LEU CG C N N 234 LEU CD1 C N N 235 LEU CD2 C N N 236 LEU OXT O N N 237 LEU H H N N 238 LEU H2 H N N 239 LEU HA H N N 240 LEU HB2 H N N 241 LEU HB3 H N N 242 LEU HG H N N 243 LEU HD11 H N N 244 LEU HD12 H N N 245 LEU HD13 H N N 246 LEU HD21 H N N 247 LEU HD22 H N N 248 LEU HD23 H N N 249 LEU HXT H N N 250 LYS N N N N 251 LYS CA C N S 252 LYS C C N N 253 LYS O O N N 254 LYS CB C N N 255 LYS CG C N N 256 LYS CD C N N 257 LYS CE C N N 258 LYS NZ N N N 259 LYS OXT O N N 260 LYS H H N N 261 LYS H2 H N N 262 LYS HA H N N 263 LYS HB2 H N N 264 LYS HB3 H N N 265 LYS HG2 H N N 266 LYS HG3 H N N 267 LYS HD2 H N N 268 LYS HD3 H N N 269 LYS HE2 H N N 270 LYS HE3 H N N 271 LYS HZ1 H N N 272 LYS HZ2 H N N 273 LYS HZ3 H N N 274 LYS HXT H N N 275 MET N N N N 276 MET CA C N S 277 MET C C N N 278 MET O O N N 279 MET CB C N N 280 MET CG C N N 281 MET SD S N N 282 MET CE C N N 283 MET OXT O N N 284 MET H H N N 285 MET H2 H N N 286 MET HA H N N 287 MET HB2 H N N 288 MET HB3 H N N 289 MET HG2 H N N 290 MET HG3 H N N 291 MET HE1 H N N 292 MET HE2 H N N 293 MET HE3 H N N 294 MET HXT H N N 295 PHE N N N N 296 PHE CA C N S 297 PHE C C N N 298 PHE O O N N 299 PHE CB C N N 300 PHE CG C Y N 301 PHE CD1 C Y N 302 PHE CD2 C Y N 303 PHE CE1 C Y N 304 PHE CE2 C Y N 305 PHE CZ C Y N 306 PHE OXT O N N 307 PHE H H N N 308 PHE H2 H N N 309 PHE HA H N N 310 PHE HB2 H N N 311 PHE HB3 H N N 312 PHE HD1 H N N 313 PHE HD2 H N N 314 PHE HE1 H N N 315 PHE HE2 H N N 316 PHE HZ H N N 317 PHE HXT H N N 318 PRO N N N N 319 PRO CA C N S 320 PRO C C N N 321 PRO O O N N 322 PRO CB C N N 323 PRO CG C N N 324 PRO CD C N N 325 PRO OXT O N N 326 PRO H H N N 327 PRO HA H N N 328 PRO HB2 H N N 329 PRO HB3 H N N 330 PRO HG2 H N N 331 PRO HG3 H N N 332 PRO HD2 H N N 333 PRO HD3 H N N 334 PRO HXT H N N 335 SER N N N N 336 SER CA C N S 337 SER C C N N 338 SER O O N N 339 SER CB C N N 340 SER OG O N N 341 SER OXT O N N 342 SER H H N N 343 SER H2 H N N 344 SER HA H N N 345 SER HB2 H N N 346 SER HB3 H N N 347 SER HG H N N 348 SER HXT H N N 349 THR N N N N 350 THR CA C N S 351 THR C C N N 352 THR O O N N 353 THR CB C N R 354 THR OG1 O N N 355 THR CG2 C N N 356 THR OXT O N N 357 THR H H N N 358 THR H2 H N N 359 THR HA H N N 360 THR HB H N N 361 THR HG1 H N N 362 THR HG21 H N N 363 THR HG22 H N N 364 THR HG23 H N N 365 THR HXT H N N 366 TRP N N N N 367 TRP CA C N S 368 TRP C C N N 369 TRP O O N N 370 TRP CB C N N 371 TRP CG C Y N 372 TRP CD1 C Y N 373 TRP CD2 C Y N 374 TRP NE1 N Y N 375 TRP CE2 C Y N 376 TRP CE3 C Y N 377 TRP CZ2 C Y N 378 TRP CZ3 C Y N 379 TRP CH2 C Y N 380 TRP OXT O N N 381 TRP H H N N 382 TRP H2 H N N 383 TRP HA H N N 384 TRP HB2 H N N 385 TRP HB3 H N N 386 TRP HD1 H N N 387 TRP HE1 H N N 388 TRP HE3 H N N 389 TRP HZ2 H N N 390 TRP HZ3 H N N 391 TRP HH2 H N N 392 TRP HXT H N N 393 TYR N N N N 394 TYR CA C N S 395 TYR C C N N 396 TYR O O N N 397 TYR CB C N N 398 TYR CG C Y N 399 TYR CD1 C Y N 400 TYR CD2 C Y N 401 TYR CE1 C Y N 402 TYR CE2 C Y N 403 TYR CZ C Y N 404 TYR OH O N N 405 TYR OXT O N N 406 TYR H H N N 407 TYR H2 H N N 408 TYR HA H N N 409 TYR HB2 H N N 410 TYR HB3 H N N 411 TYR HD1 H N N 412 TYR HD2 H N N 413 TYR HE1 H N N 414 TYR HE2 H N N 415 TYR HH H N N 416 TYR HXT H N N 417 VAL N N N N 418 VAL CA C N S 419 VAL C C N N 420 VAL O O N N 421 VAL CB C N N 422 VAL CG1 C N N 423 VAL CG2 C N N 424 VAL OXT O N N 425 VAL H H N N 426 VAL H2 H N N 427 VAL HA H N N 428 VAL HB H N N 429 VAL HG11 H N N 430 VAL HG12 H N N 431 VAL HG13 H N N 432 VAL HG21 H N N 433 VAL HG22 H N N 434 VAL HG23 H N N 435 VAL HXT H N N 436 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 4IZ OAW CAV sing N N 1 4IZ CAV CAP sing N N 2 4IZ CAP OAO sing N N 3 4IZ CAP CAQ sing N N 4 4IZ O2 C2 sing N N 5 4IZ OAO CAN sing N N 6 4IZ C3 O3 sing N N 7 4IZ C3 C2 sing N N 8 4IZ C3 C4 sing N N 9 4IZ C1 C2 sing N N 10 4IZ C1 SE1 sing N N 11 4IZ C1 O5 sing N N 12 4IZ CAQ OAU sing N N 13 4IZ CAQ CAR sing N N 14 4IZ C5 C4 sing N N 15 4IZ C5 O5 sing N N 16 4IZ C5 C6 sing N N 17 4IZ CAN SE1 sing N N 18 4IZ CAN CAM sing N N 19 4IZ C4 O4 sing N N 20 4IZ O6 C6 sing N N 21 4IZ CAR CAM sing N N 22 4IZ CAR OAT sing N N 23 4IZ CAM OAS sing N N 24 4IZ C4 H1 sing N N 25 4IZ C5 H2 sing N N 26 4IZ C6 H3 sing N N 27 4IZ C6 H4 sing N N 28 4IZ C3 H5 sing N N 29 4IZ O2 H6 sing N N 30 4IZ C2 H7 sing N N 31 4IZ O3 H8 sing N N 32 4IZ O4 H9 sing N N 33 4IZ O6 H10 sing N N 34 4IZ C1 H11 sing N N 35 4IZ CAN H12 sing N N 36 4IZ CAP H13 sing N N 37 4IZ CAV H14 sing N N 38 4IZ CAV H15 sing N N 39 4IZ OAW H16 sing N N 40 4IZ CAQ H17 sing N N 41 4IZ OAU H18 sing N N 42 4IZ CAR H19 sing N N 43 4IZ OAT H20 sing N N 44 4IZ CAM H21 sing N N 45 4IZ OAS H22 sing N N 46 ALA N CA sing N N 47 ALA N H sing N N 48 ALA N H2 sing N N 49 ALA CA C sing N N 50 ALA CA CB sing N N 51 ALA CA HA sing N N 52 ALA C O doub N N 53 ALA C OXT sing N N 54 ALA CB HB1 sing N N 55 ALA CB HB2 sing N N 56 ALA CB HB3 sing N N 57 ALA OXT HXT sing N N 58 ARG N CA sing N N 59 ARG N H sing N N 60 ARG N H2 sing N N 61 ARG CA C sing N N 62 ARG CA CB sing N N 63 ARG CA HA sing N N 64 ARG C O doub N N 65 ARG C OXT sing N N 66 ARG CB CG sing N N 67 ARG CB HB2 sing N N 68 ARG CB HB3 sing N N 69 ARG CG CD sing N N 70 ARG CG HG2 sing N N 71 ARG CG HG3 sing N N 72 ARG CD NE sing N N 73 ARG CD HD2 sing N N 74 ARG CD HD3 sing N N 75 ARG NE CZ sing N N 76 ARG NE HE sing N N 77 ARG CZ NH1 sing N N 78 ARG CZ NH2 doub N N 79 ARG NH1 HH11 sing N N 80 ARG NH1 HH12 sing N N 81 ARG NH2 HH21 sing N N 82 ARG NH2 HH22 sing N N 83 ARG OXT HXT sing N N 84 ASN N CA sing N N 85 ASN N H sing N N 86 ASN N H2 sing N N 87 ASN CA C sing N N 88 ASN CA CB sing N N 89 ASN CA HA sing N N 90 ASN C O doub N N 91 ASN C OXT sing N N 92 ASN CB CG sing N N 93 ASN CB HB2 sing N N 94 ASN CB HB3 sing N N 95 ASN CG OD1 doub N N 96 ASN CG ND2 sing N N 97 ASN ND2 HD21 sing N N 98 ASN ND2 HD22 sing N N 99 ASN OXT HXT sing N N 100 ASP N CA sing N N 101 ASP N H sing N N 102 ASP N H2 sing N N 103 ASP CA C sing N N 104 ASP CA CB sing N N 105 ASP CA HA sing N N 106 ASP C O doub N N 107 ASP C OXT sing N N 108 ASP CB CG sing N N 109 ASP CB HB2 sing N N 110 ASP CB HB3 sing N N 111 ASP CG OD1 doub N N 112 ASP CG OD2 sing N N 113 ASP OD2 HD2 sing N N 114 ASP OXT HXT sing N N 115 CYS N CA sing N N 116 CYS N H sing N N 117 CYS N H2 sing N N 118 CYS CA C sing N N 119 CYS CA CB sing N N 120 CYS CA HA sing N N 121 CYS C O doub N N 122 CYS C OXT sing N N 123 CYS CB SG sing N N 124 CYS CB HB2 sing N N 125 CYS CB HB3 sing N N 126 CYS SG HG sing N N 127 CYS OXT HXT sing N N 128 GLN N CA sing N N 129 GLN N H sing N N 130 GLN N H2 sing N N 131 GLN CA C sing N N 132 GLN CA CB sing N N 133 GLN CA HA sing N N 134 GLN C O doub N N 135 GLN C OXT sing N N 136 GLN CB CG sing N N 137 GLN CB HB2 sing N N 138 GLN CB HB3 sing N N 139 GLN CG CD sing N N 140 GLN CG HG2 sing N N 141 GLN CG HG3 sing N N 142 GLN CD OE1 doub N N 143 GLN CD NE2 sing N N 144 GLN NE2 HE21 sing N N 145 GLN NE2 HE22 sing N N 146 GLN OXT HXT sing N N 147 GLU N CA sing N N 148 GLU N H sing N N 149 GLU N H2 sing N N 150 GLU CA C sing N N 151 GLU CA CB sing N N 152 GLU CA HA sing N N 153 GLU C O doub N N 154 GLU C OXT sing N N 155 GLU CB CG sing N N 156 GLU CB HB2 sing N N 157 GLU CB HB3 sing N N 158 GLU CG CD sing N N 159 GLU CG HG2 sing N N 160 GLU CG HG3 sing N N 161 GLU CD OE1 doub N N 162 GLU CD OE2 sing N N 163 GLU OE2 HE2 sing N N 164 GLU OXT HXT sing N N 165 GLY N CA sing N N 166 GLY N H sing N N 167 GLY N H2 sing N N 168 GLY CA C sing N N 169 GLY CA HA2 sing N N 170 GLY CA HA3 sing N N 171 GLY C O doub N N 172 GLY C OXT sing N N 173 GLY OXT HXT sing N N 174 HIS N CA sing N N 175 HIS N H sing N N 176 HIS N H2 sing N N 177 HIS CA C sing N N 178 HIS CA CB sing N N 179 HIS CA HA sing N N 180 HIS C O doub N N 181 HIS C OXT sing N N 182 HIS CB CG sing N N 183 HIS CB HB2 sing N N 184 HIS CB HB3 sing N N 185 HIS CG ND1 sing Y N 186 HIS CG CD2 doub Y N 187 HIS ND1 CE1 doub Y N 188 HIS ND1 HD1 sing N N 189 HIS CD2 NE2 sing Y N 190 HIS CD2 HD2 sing N N 191 HIS CE1 NE2 sing Y N 192 HIS CE1 HE1 sing N N 193 HIS NE2 HE2 sing N N 194 HIS OXT HXT sing N N 195 HOH O H1 sing N N 196 HOH O H2 sing N N 197 ILE N CA sing N N 198 ILE N H sing N N 199 ILE N H2 sing N N 200 ILE CA C sing N N 201 ILE CA CB sing N N 202 ILE CA HA sing N N 203 ILE C O doub N N 204 ILE C OXT sing N N 205 ILE CB CG1 sing N N 206 ILE CB CG2 sing N N 207 ILE CB HB sing N N 208 ILE CG1 CD1 sing N N 209 ILE CG1 HG12 sing N N 210 ILE CG1 HG13 sing N N 211 ILE CG2 HG21 sing N N 212 ILE CG2 HG22 sing N N 213 ILE CG2 HG23 sing N N 214 ILE CD1 HD11 sing N N 215 ILE CD1 HD12 sing N N 216 ILE CD1 HD13 sing N N 217 ILE OXT HXT sing N N 218 LEU N CA sing N N 219 LEU N H sing N N 220 LEU N H2 sing N N 221 LEU CA C sing N N 222 LEU CA CB sing N N 223 LEU CA HA sing N N 224 LEU C O doub N N 225 LEU C OXT sing N N 226 LEU CB CG sing N N 227 LEU CB HB2 sing N N 228 LEU CB HB3 sing N N 229 LEU CG CD1 sing N N 230 LEU CG CD2 sing N N 231 LEU CG HG sing N N 232 LEU CD1 HD11 sing N N 233 LEU CD1 HD12 sing N N 234 LEU CD1 HD13 sing N N 235 LEU CD2 HD21 sing N N 236 LEU CD2 HD22 sing N N 237 LEU CD2 HD23 sing N N 238 LEU OXT HXT sing N N 239 LYS N CA sing N N 240 LYS N H sing N N 241 LYS N H2 sing N N 242 LYS CA C sing N N 243 LYS CA CB sing N N 244 LYS CA HA sing N N 245 LYS C O doub N N 246 LYS C OXT sing N N 247 LYS CB CG sing N N 248 LYS CB HB2 sing N N 249 LYS CB HB3 sing N N 250 LYS CG CD sing N N 251 LYS CG HG2 sing N N 252 LYS CG HG3 sing N N 253 LYS CD CE sing N N 254 LYS CD HD2 sing N N 255 LYS CD HD3 sing N N 256 LYS CE NZ sing N N 257 LYS CE HE2 sing N N 258 LYS CE HE3 sing N N 259 LYS NZ HZ1 sing N N 260 LYS NZ HZ2 sing N N 261 LYS NZ HZ3 sing N N 262 LYS OXT HXT sing N N 263 MET N CA sing N N 264 MET N H sing N N 265 MET N H2 sing N N 266 MET CA C sing N N 267 MET CA CB sing N N 268 MET CA HA sing N N 269 MET C O doub N N 270 MET C OXT sing N N 271 MET CB CG sing N N 272 MET CB HB2 sing N N 273 MET CB HB3 sing N N 274 MET CG SD sing N N 275 MET CG HG2 sing N N 276 MET CG HG3 sing N N 277 MET SD CE sing N N 278 MET CE HE1 sing N N 279 MET CE HE2 sing N N 280 MET CE HE3 sing N N 281 MET OXT HXT sing N N 282 PHE N CA sing N N 283 PHE N H sing N N 284 PHE N H2 sing N N 285 PHE CA C sing N N 286 PHE CA CB sing N N 287 PHE CA HA sing N N 288 PHE C O doub N N 289 PHE C OXT sing N N 290 PHE CB CG sing N N 291 PHE CB HB2 sing N N 292 PHE CB HB3 sing N N 293 PHE CG CD1 doub Y N 294 PHE CG CD2 sing Y N 295 PHE CD1 CE1 sing Y N 296 PHE CD1 HD1 sing N N 297 PHE CD2 CE2 doub Y N 298 PHE CD2 HD2 sing N N 299 PHE CE1 CZ doub Y N 300 PHE CE1 HE1 sing N N 301 PHE CE2 CZ sing Y N 302 PHE CE2 HE2 sing N N 303 PHE CZ HZ sing N N 304 PHE OXT HXT sing N N 305 PRO N CA sing N N 306 PRO N CD sing N N 307 PRO N H sing N N 308 PRO CA C sing N N 309 PRO CA CB sing N N 310 PRO CA HA sing N N 311 PRO C O doub N N 312 PRO C OXT sing N N 313 PRO CB CG sing N N 314 PRO CB HB2 sing N N 315 PRO CB HB3 sing N N 316 PRO CG CD sing N N 317 PRO CG HG2 sing N N 318 PRO CG HG3 sing N N 319 PRO CD HD2 sing N N 320 PRO CD HD3 sing N N 321 PRO OXT HXT sing N N 322 SER N CA sing N N 323 SER N H sing N N 324 SER N H2 sing N N 325 SER CA C sing N N 326 SER CA CB sing N N 327 SER CA HA sing N N 328 SER C O doub N N 329 SER C OXT sing N N 330 SER CB OG sing N N 331 SER CB HB2 sing N N 332 SER CB HB3 sing N N 333 SER OG HG sing N N 334 SER OXT HXT sing N N 335 THR N CA sing N N 336 THR N H sing N N 337 THR N H2 sing N N 338 THR CA C sing N N 339 THR CA CB sing N N 340 THR CA HA sing N N 341 THR C O doub N N 342 THR C OXT sing N N 343 THR CB OG1 sing N N 344 THR CB CG2 sing N N 345 THR CB HB sing N N 346 THR OG1 HG1 sing N N 347 THR CG2 HG21 sing N N 348 THR CG2 HG22 sing N N 349 THR CG2 HG23 sing N N 350 THR OXT HXT sing N N 351 TRP N CA sing N N 352 TRP N H sing N N 353 TRP N H2 sing N N 354 TRP CA C sing N N 355 TRP CA CB sing N N 356 TRP CA HA sing N N 357 TRP C O doub N N 358 TRP C OXT sing N N 359 TRP CB CG sing N N 360 TRP CB HB2 sing N N 361 TRP CB HB3 sing N N 362 TRP CG CD1 doub Y N 363 TRP CG CD2 sing Y N 364 TRP CD1 NE1 sing Y N 365 TRP CD1 HD1 sing N N 366 TRP CD2 CE2 doub Y N 367 TRP CD2 CE3 sing Y N 368 TRP NE1 CE2 sing Y N 369 TRP NE1 HE1 sing N N 370 TRP CE2 CZ2 sing Y N 371 TRP CE3 CZ3 doub Y N 372 TRP CE3 HE3 sing N N 373 TRP CZ2 CH2 doub Y N 374 TRP CZ2 HZ2 sing N N 375 TRP CZ3 CH2 sing Y N 376 TRP CZ3 HZ3 sing N N 377 TRP CH2 HH2 sing N N 378 TRP OXT HXT sing N N 379 TYR N CA sing N N 380 TYR N H sing N N 381 TYR N H2 sing N N 382 TYR CA C sing N N 383 TYR CA CB sing N N 384 TYR CA HA sing N N 385 TYR C O doub N N 386 TYR C OXT sing N N 387 TYR CB CG sing N N 388 TYR CB HB2 sing N N 389 TYR CB HB3 sing N N 390 TYR CG CD1 doub Y N 391 TYR CG CD2 sing Y N 392 TYR CD1 CE1 sing Y N 393 TYR CD1 HD1 sing N N 394 TYR CD2 CE2 doub Y N 395 TYR CD2 HD2 sing N N 396 TYR CE1 CZ doub Y N 397 TYR CE1 HE1 sing N N 398 TYR CE2 CZ sing Y N 399 TYR CE2 HE2 sing N N 400 TYR CZ OH sing N N 401 TYR OH HH sing N N 402 TYR OXT HXT sing N N 403 VAL N CA sing N N 404 VAL N H sing N N 405 VAL N H2 sing N N 406 VAL CA C sing N N 407 VAL CA CB sing N N 408 VAL CA HA sing N N 409 VAL C O doub N N 410 VAL C OXT sing N N 411 VAL CB CG1 sing N N 412 VAL CB CG2 sing N N 413 VAL CB HB sing N N 414 VAL CG1 HG11 sing N N 415 VAL CG1 HG12 sing N N 416 VAL CG1 HG13 sing N N 417 VAL CG2 HG21 sing N N 418 VAL CG2 HG22 sing N N 419 VAL CG2 HG23 sing N N 420 VAL OXT HXT sing N N 421 # loop_ _pdbx_entity_instance_feature.ordinal _pdbx_entity_instance_feature.comp_id _pdbx_entity_instance_feature.asym_id _pdbx_entity_instance_feature.seq_num _pdbx_entity_instance_feature.auth_comp_id _pdbx_entity_instance_feature.auth_asym_id _pdbx_entity_instance_feature.auth_seq_num _pdbx_entity_instance_feature.feature_type _pdbx_entity_instance_feature.details 1 4IZ ? ? 4IZ ? ? 'SUBJECT OF INVESTIGATION' ? 2 CL ? ? CL ? ? 'SUBJECT OF INVESTIGATION' ? # loop_ _pdbx_entity_nonpoly.entity_id _pdbx_entity_nonpoly.name _pdbx_entity_nonpoly.comp_id 2 'beta-D-galactopyranosyl 1-seleno-beta-D-galactopyranoside' 4IZ 3 'CHLORIDE ION' CL 4 water HOH # _pdbx_initial_refinement_model.id 1 _pdbx_initial_refinement_model.entity_id_list ? _pdbx_initial_refinement_model.type 'experimental model' _pdbx_initial_refinement_model.source_name PDB _pdbx_initial_refinement_model.accession_code 6B8K _pdbx_initial_refinement_model.details ? # _pdbx_struct_assembly_auth_evidence.id 1 _pdbx_struct_assembly_auth_evidence.assembly_id 1 _pdbx_struct_assembly_auth_evidence.experimental_support none _pdbx_struct_assembly_auth_evidence.details ? # If you find results from this site helpful for your research, please cite one of our papers:
elNémo
is maintained by Yves-Henri Sanejouand. |