data_4QKG # _entry.id 4QKG # _audit_conform.dict_name mmcif_pdbx.dic _audit_conform.dict_version 5.295 _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic # loop_ _database_2.database_id _database_2.database_code PDB 4QKG RCSB RCSB086167 WWPDB D_1000086167 # loop_ _pdbx_database_related.db_name _pdbx_database_related.db_id _pdbx_database_related.details _pdbx_database_related.content_type PDB 4QKH . unspecified PDB 4QKI . unspecified PDB 4QKJ . unspecified # _pdbx_database_status.status_code REL _pdbx_database_status.entry_id 4QKG _pdbx_database_status.recvd_initial_deposition_date 2014-06-06 _pdbx_database_status.deposit_site RCSB _pdbx_database_status.process_site PDBJ _pdbx_database_status.methods_development_category ? _pdbx_database_status.status_code_sf REL _pdbx_database_status.status_code_mr ? _pdbx_database_status.SG_entry ? _pdbx_database_status.status_code_cs ? _pdbx_database_status.pdb_format_compatible Y # loop_ _audit_author.name _audit_author.pdbx_ordinal _audit_author.identifier_ORCID 'Skalova, T.' 1 ? 'Blaha, J.' 2 ? 'Harlos, K.' 3 ? 'Duskova, J.' 4 ? 'Koval, T.' 5 ? 'Stransky, J.' 6 ? 'Hasek, J.' 7 ? 'Vanek, O.' 8 ? 'Dohnalek, J.' 9 ? # _citation.id primary _citation.title 'Four crystal structures of human LLT1, a ligand of human NKR-P1, in varied glycosylation and oligomerization states' _citation.journal_abbrev 'Acta Crystallogr.,Sect.D' _citation.journal_volume 71 _citation.page_first 578 _citation.page_last 591 _citation.year 2015 _citation.journal_id_ASTM ABCRE6 _citation.country DK _citation.journal_id_ISSN 0907-4449 _citation.journal_id_CSD 0766 _citation.book_publisher ? _citation.pdbx_database_id_PubMed 25760607 _citation.pdbx_database_id_DOI 10.1107/S1399004714027928 # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary 'Skalova, T.' 1 primary 'Blaha, J.' 2 primary 'Harlos, K.' 3 primary 'Duskova, J.' 4 primary 'Koval, T.' 5 primary 'Stransky, J.' 6 primary 'Hasek, J.' 7 primary 'Vanek, O.' 8 primary 'Dohnalek, J.' 9 # _cell.entry_id 4QKG _cell.length_a 47.298 _cell.length_b 47.298 _cell.length_c 106.137 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 120.00 _cell.Z_PDB 6 _cell.pdbx_unique_axis ? _cell.length_a_esd ? _cell.length_b_esd ? _cell.length_c_esd ? _cell.angle_alpha_esd ? _cell.angle_beta_esd ? _cell.angle_gamma_esd ? # _symmetry.entry_id 4QKG _symmetry.space_group_name_H-M 'P 32 2 1' _symmetry.pdbx_full_space_group_name_H-M ? _symmetry.cell_setting ? _symmetry.Int_Tables_number 154 _symmetry.space_group_name_Hall ? # 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 'C-type lectin domain family 2 member D' 15692.363 1 ? H176C 'extracellular part, UNP residues 72-191' ? 2 non-polymer syn 'SULFATE ION' 96.063 1 ? ? ? ? 3 non-polymer man N-ACETYL-D-GLUCOSAMINE 221.208 1 ? ? ? ? 4 water nat water 18.015 42 ? ? ? ? # _entity_name_com.entity_id 1 _entity_name_com.name 'Lectin-like NK cell receptor, Lectin-like transcript 1, LLT-1, Osteoclast inhibitory lectin' # _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 ;ITGQAACPESWIGFQRKCFYFSDDTKNWTSSQRFCDSQDADLAQVESFQELNFLLRYKGPSDHWIGLSREQGQPWKWING TEWTRQFPILGAGECAYLNDKGASSARCYTERKWICSKSDIHVGTKHHHHHHHHG ; _entity_poly.pdbx_seq_one_letter_code_can ;ITGQAACPESWIGFQRKCFYFSDDTKNWTSSQRFCDSQDADLAQVESFQELNFLLRYKGPSDHWIGLSREQGQPWKWING TEWTRQFPILGAGECAYLNDKGASSARCYTERKWICSKSDIHVGTKHHHHHHHHG ; _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 ILE n 1 2 THR n 1 3 GLY n 1 4 GLN n 1 5 ALA n 1 6 ALA n 1 7 CYS n 1 8 PRO n 1 9 GLU n 1 10 SER n 1 11 TRP n 1 12 ILE n 1 13 GLY n 1 14 PHE n 1 15 GLN n 1 16 ARG n 1 17 LYS n 1 18 CYS n 1 19 PHE n 1 20 TYR n 1 21 PHE n 1 22 SER n 1 23 ASP n 1 24 ASP n 1 25 THR n 1 26 LYS n 1 27 ASN n 1 28 TRP n 1 29 THR n 1 30 SER n 1 31 SER n 1 32 GLN n 1 33 ARG n 1 34 PHE n 1 35 CYS n 1 36 ASP n 1 37 SER n 1 38 GLN n 1 39 ASP n 1 40 ALA n 1 41 ASP n 1 42 LEU n 1 43 ALA n 1 44 GLN n 1 45 VAL n 1 46 GLU n 1 47 SER n 1 48 PHE n 1 49 GLN n 1 50 GLU n 1 51 LEU n 1 52 ASN n 1 53 PHE n 1 54 LEU n 1 55 LEU n 1 56 ARG n 1 57 TYR n 1 58 LYS n 1 59 GLY n 1 60 PRO n 1 61 SER n 1 62 ASP n 1 63 HIS n 1 64 TRP n 1 65 ILE n 1 66 GLY n 1 67 LEU n 1 68 SER n 1 69 ARG n 1 70 GLU n 1 71 GLN n 1 72 GLY n 1 73 GLN n 1 74 PRO n 1 75 TRP n 1 76 LYS n 1 77 TRP n 1 78 ILE n 1 79 ASN n 1 80 GLY n 1 81 THR n 1 82 GLU n 1 83 TRP n 1 84 THR n 1 85 ARG n 1 86 GLN n 1 87 PHE n 1 88 PRO n 1 89 ILE n 1 90 LEU n 1 91 GLY n 1 92 ALA n 1 93 GLY n 1 94 GLU n 1 95 CYS n 1 96 ALA n 1 97 TYR n 1 98 LEU n 1 99 ASN n 1 100 ASP n 1 101 LYS n 1 102 GLY n 1 103 ALA n 1 104 SER n 1 105 SER n 1 106 ALA n 1 107 ARG n 1 108 CYS n 1 109 TYR n 1 110 THR n 1 111 GLU n 1 112 ARG n 1 113 LYS n 1 114 TRP n 1 115 ILE n 1 116 CYS n 1 117 SER n 1 118 LYS n 1 119 SER n 1 120 ASP n 1 121 ILE n 1 122 HIS n 1 123 VAL n 1 124 GLY n 1 125 THR n 1 126 LYS n 1 127 HIS n 1 128 HIS n 1 129 HIS n 1 130 HIS n 1 131 HIS n 1 132 HIS n 1 133 HIS n 1 134 HIS n 1 135 GLY 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 ? _entity_src_gen.pdbx_beg_seq_num ? _entity_src_gen.pdbx_end_seq_num ? _entity_src_gen.gene_src_common_name human _entity_src_gen.gene_src_genus ? _entity_src_gen.pdbx_gene_src_gene 'CLAX, CLEC2B, CLEC2D, LLT1, OCIL' _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 'protein secreted into medium' _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 human _entity_src_gen.pdbx_host_org_scientific_name 'HOMO SAPIENS' _entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 9606 _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 'HEK293S GnTI-' _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 plasmid _entity_src_gen.pdbx_host_org_vector ? _entity_src_gen.host_org_details ? _entity_src_gen.expression_system_id ? _entity_src_gen.plasmid_name pTT28 _entity_src_gen.plasmid_details ? _entity_src_gen.pdbx_description ? # _struct_ref.id 1 _struct_ref.db_name UNP _struct_ref.db_code CLC2D_HUMAN _struct_ref.pdbx_db_accession Q9UHP7 _struct_ref.entity_id 1 _struct_ref.pdbx_seq_one_letter_code ;QAACPESWIGFQRKCFYFSDDTKNWTSSQRFCDSQDADLAQVESFQELNFLLRYKGPSDHWIGLSREQGQPWKWINGTEW TRQFPILGAGECAYLNDKGASSARHYTERKWICSKSDIHV ; _struct_ref.pdbx_align_begin 72 _struct_ref.pdbx_db_isoform ? # _struct_ref_seq.align_id 1 _struct_ref_seq.ref_id 1 _struct_ref_seq.pdbx_PDB_id_code 4QKG _struct_ref_seq.pdbx_strand_id A _struct_ref_seq.seq_align_beg 4 _struct_ref_seq.pdbx_seq_align_beg_ins_code ? _struct_ref_seq.seq_align_end 123 _struct_ref_seq.pdbx_seq_align_end_ins_code ? _struct_ref_seq.pdbx_db_accession Q9UHP7 _struct_ref_seq.db_align_beg 72 _struct_ref_seq.pdbx_db_align_beg_ins_code ? _struct_ref_seq.db_align_end 191 _struct_ref_seq.pdbx_db_align_end_ins_code ? _struct_ref_seq.pdbx_auth_seq_align_beg 72 _struct_ref_seq.pdbx_auth_seq_align_end 191 # loop_ _struct_ref_seq_dif.align_id _struct_ref_seq_dif.pdbx_pdb_id_code _struct_ref_seq_dif.mon_id _struct_ref_seq_dif.pdbx_pdb_strand_id _struct_ref_seq_dif.seq_num _struct_ref_seq_dif.pdbx_pdb_ins_code _struct_ref_seq_dif.pdbx_seq_db_name _struct_ref_seq_dif.pdbx_seq_db_accession_code _struct_ref_seq_dif.db_mon_id _struct_ref_seq_dif.pdbx_seq_db_seq_num _struct_ref_seq_dif.details _struct_ref_seq_dif.pdbx_auth_seq_num _struct_ref_seq_dif.pdbx_ordinal 1 4QKG ILE A 1 ? UNP Q9UHP7 ? ? 'EXPRESSION TAG' 69 1 1 4QKG THR A 2 ? UNP Q9UHP7 ? ? 'EXPRESSION TAG' 70 2 1 4QKG GLY A 3 ? UNP Q9UHP7 ? ? 'EXPRESSION TAG' 71 3 1 4QKG CYS A 108 ? UNP Q9UHP7 HIS 176 'ENGINEERED MUTATION' 176 4 1 4QKG GLY A 124 ? UNP Q9UHP7 ? ? 'EXPRESSION TAG' 192 5 1 4QKG THR A 125 ? UNP Q9UHP7 ? ? 'EXPRESSION TAG' 193 6 1 4QKG LYS A 126 ? UNP Q9UHP7 ? ? 'EXPRESSION TAG' 194 7 1 4QKG HIS A 127 ? UNP Q9UHP7 ? ? 'EXPRESSION TAG' 195 8 1 4QKG HIS A 128 ? UNP Q9UHP7 ? ? 'EXPRESSION TAG' 196 9 1 4QKG HIS A 129 ? UNP Q9UHP7 ? ? 'EXPRESSION TAG' 197 10 1 4QKG HIS A 130 ? UNP Q9UHP7 ? ? 'EXPRESSION TAG' 198 11 1 4QKG HIS A 131 ? UNP Q9UHP7 ? ? 'EXPRESSION TAG' 199 12 1 4QKG HIS A 132 ? UNP Q9UHP7 ? ? 'EXPRESSION TAG' 200 13 1 4QKG HIS A 133 ? UNP Q9UHP7 ? ? 'EXPRESSION TAG' 201 14 1 4QKG HIS A 134 ? UNP Q9UHP7 ? ? 'EXPRESSION TAG' 202 15 1 4QKG GLY A 135 ? UNP Q9UHP7 ? ? 'EXPRESSION TAG' 203 16 # 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 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 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 NAG D-saccharide . N-ACETYL-D-GLUCOSAMINE ? 'C8 H15 N O6' 221.208 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 SO4 non-polymer . 'SULFATE ION' ? 'O4 S -2' 96.063 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.entry_id 4QKG _exptl.method 'X-RAY DIFFRACTION' _exptl.crystals_number 1 # _exptl_crystal.id 1 _exptl_crystal.density_meas ? _exptl_crystal.density_Matthews 2.18 _exptl_crystal.density_percent_sol 43.68 _exptl_crystal.description ? _exptl_crystal.F_000 ? _exptl_crystal.preparation ? # _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.method 'VAPOR DIFFUSION, SITTING DROP' _exptl_crystal_grow.temp 294 _exptl_crystal_grow.temp_details ? _exptl_crystal_grow.pH 3.5 _exptl_crystal_grow.pdbx_details '2M ammonium sulfate, 0.1M sodium citrate, pH 3.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K' _exptl_crystal_grow.pdbx_pH_range . # _diffrn.id 1 _diffrn.ambient_temp 100 _diffrn.ambient_temp_details ? _diffrn.crystal_id 1 # _diffrn_detector.diffrn_id 1 _diffrn_detector.detector CCD _diffrn_detector.type 'ADSC QUANTUM 315' _diffrn_detector.pdbx_collection_date 2012-03-11 _diffrn_detector.details 'Kirkpatrick Baez mirror pair' # _diffrn_radiation.diffrn_id 1 _diffrn_radiation.wavelength_id 1 _diffrn_radiation.pdbx_monochromatic_or_laue_m_l M _diffrn_radiation.monochromator 'Si(111) double crystal' _diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' _diffrn_radiation.pdbx_scattering_type x-ray # _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 0.9796 _diffrn_radiation_wavelength.wt 1.0 # _diffrn_source.diffrn_id 1 _diffrn_source.source SYNCHROTRON _diffrn_source.type 'DIAMOND BEAMLINE I02' _diffrn_source.pdbx_synchrotron_site Diamond _diffrn_source.pdbx_synchrotron_beamline I02 _diffrn_source.pdbx_wavelength ? _diffrn_source.pdbx_wavelength_list 0.9796 # _reflns.entry_id 4QKG _reflns.observed_criterion_sigma_I -3.0 _reflns.observed_criterion_sigma_F 0 _reflns.d_resolution_low 50.0 _reflns.d_resolution_high 1.95 _reflns.number_obs 10555 _reflns.number_all 10555 _reflns.percent_possible_obs 99.7 _reflns.pdbx_Rmerge_I_obs 0.074 _reflns.pdbx_Rsym_value ? _reflns.pdbx_netI_over_sigmaI 21.2 _reflns.B_iso_Wilson_estimate 34.0 _reflns.pdbx_redundancy 6.3 _reflns.R_free_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.observed_criterion_F_max ? _reflns.observed_criterion_F_min ? _reflns.pdbx_chi_squared ? _reflns.pdbx_scaling_rejects ? _reflns.pdbx_ordinal 1 _reflns.pdbx_diffrn_id 1 # _reflns_shell.d_res_high 1.95 _reflns_shell.d_res_low 1.98 _reflns_shell.percent_possible_all 100 _reflns_shell.Rmerge_I_obs 0.599 _reflns_shell.pdbx_Rsym_value ? _reflns_shell.meanI_over_sigI_obs 2.9 _reflns_shell.pdbx_redundancy 6.6 _reflns_shell.percent_possible_obs ? _reflns_shell.number_unique_all 506 _reflns_shell.number_measured_all ? _reflns_shell.number_measured_obs ? _reflns_shell.number_unique_obs ? _reflns_shell.pdbx_chi_squared ? _reflns_shell.pdbx_rejects ? _reflns_shell.pdbx_netI_over_sigmaI_obs ? _reflns_shell.number_possible ? _reflns_shell.Rmerge_F_all ? _reflns_shell.Rmerge_F_obs ? _reflns_shell.Rmerge_I_all ? _reflns_shell.meanI_over_sigI_all ? _reflns_shell.pdbx_Rrim_I_all ? _reflns_shell.pdbx_Rpim_I_all ? _reflns_shell.pdbx_ordinal 1 _reflns_shell.pdbx_diffrn_id 1 # _refine.entry_id 4QKG _refine.ls_number_reflns_obs 10029 _refine.ls_number_reflns_all 10529 _refine.pdbx_ls_sigma_I ? _refine.pdbx_ls_sigma_F 0 _refine.pdbx_data_cutoff_high_absF ? _refine.pdbx_data_cutoff_low_absF ? _refine.pdbx_data_cutoff_high_rms_absF ? _refine.ls_d_res_low 40.96 _refine.ls_d_res_high 1.95 _refine.ls_percent_reflns_obs 99.71 _refine.ls_R_factor_obs 0.20138 _refine.ls_R_factor_all 0.20138 _refine.ls_R_factor_R_work 0.1939 _refine.ls_R_factor_R_free 0.247 _refine.ls_R_factor_R_free_error ? _refine.ls_R_factor_R_free_error_details ? _refine.ls_percent_reflns_R_free ? _refine.ls_number_reflns_R_free 500 _refine.ls_number_parameters ? _refine.ls_number_restraints ? _refine.occupancy_min ? _refine.occupancy_max ? _refine.correlation_coeff_Fo_to_Fc 0.952 _refine.correlation_coeff_Fo_to_Fc_free ? _refine.B_iso_mean 39.755 _refine.aniso_B[1][1] -0.37 _refine.aniso_B[2][2] -0.37 _refine.aniso_B[3][3] 1.19 _refine.aniso_B[1][2] -0.37 _refine.aniso_B[1][3] 0.00 _refine.aniso_B[2][3] 0.00 _refine.solvent_model_details MASK _refine.solvent_model_param_ksol ? _refine.solvent_model_param_bsol ? _refine.pdbx_solvent_vdw_probe_radii 1.20 _refine.pdbx_solvent_ion_probe_radii 0.80 _refine.pdbx_solvent_shrinkage_radii 0.80 _refine.pdbx_ls_cross_valid_method 'throughout (except for the last cycle)' _refine.details 'HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS' _refine.pdbx_starting_model 4QKJ _refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT' _refine.pdbx_isotropic_thermal_model ? _refine.pdbx_stereochemistry_target_values 'CCP4 STEREOCHEMISTRY LIBRARY, VERSION 6.4.0' _refine.pdbx_stereochem_target_val_spec_case ? _refine.pdbx_R_Free_selection_details random _refine.pdbx_overall_ESU_R 0.149 _refine.pdbx_overall_ESU_R_Free ? _refine.overall_SU_ML 0.073 _refine.pdbx_overall_phase_error ? _refine.overall_SU_B 2.498 _refine.overall_SU_R_Cruickshank_DPI ? _refine.ls_redundancy_reflns_obs ? _refine.B_iso_min ? _refine.B_iso_max ? _refine.overall_SU_R_free ? _refine.ls_wR_factor_R_free ? _refine.ls_wR_factor_R_work ? _refine.overall_FOM_free_R_set ? _refine.overall_FOM_work_R_set ? _refine.pdbx_diffrn_id 1 _refine.pdbx_refine_id 'X-RAY DIFFRACTION' _refine.pdbx_TLS_residual_ADP_flag ? _refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? _refine.pdbx_overall_SU_R_Blow_DPI ? _refine.pdbx_overall_SU_R_free_Blow_DPI ? # _refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 883 _refine_hist.pdbx_number_atoms_nucleic_acid 0 _refine_hist.pdbx_number_atoms_ligand 19 _refine_hist.number_atoms_solvent 42 _refine_hist.number_atoms_total 944 _refine_hist.d_res_high 1.95 _refine_hist.d_res_low 40.96 # loop_ _refine_ls_restr.type _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target _refine_ls_restr.weight _refine_ls_restr.number _refine_ls_restr.pdbx_restraint_function _refine_ls_restr.pdbx_refine_id r_bond_refined_d 0.016 0.020 ? 951 ? 'X-RAY DIFFRACTION' r_bond_other_d 0.002 0.020 ? 828 ? 'X-RAY DIFFRACTION' r_angle_refined_deg 1.933 1.925 ? 1295 ? 'X-RAY DIFFRACTION' r_angle_other_deg 0.942 3.006 ? 1907 ? 'X-RAY DIFFRACTION' r_dihedral_angle_1_deg 7.717 5.000 ? 114 ? 'X-RAY DIFFRACTION' r_dihedral_angle_2_deg 27.796 23.878 ? 49 ? 'X-RAY DIFFRACTION' r_dihedral_angle_3_deg 15.138 15.000 ? 157 ? 'X-RAY DIFFRACTION' r_dihedral_angle_4_deg 12.996 15.000 ? 6 ? 'X-RAY DIFFRACTION' r_chiral_restr 0.119 0.200 ? 128 ? 'X-RAY DIFFRACTION' r_gen_planes_refined 0.008 0.020 ? 1086 ? 'X-RAY DIFFRACTION' r_gen_planes_other 0.001 0.020 ? 244 ? 'X-RAY DIFFRACTION' r_nbd_refined ? ? ? ? ? 'X-RAY DIFFRACTION' r_nbd_other ? ? ? ? ? 'X-RAY DIFFRACTION' r_nbtor_refined ? ? ? ? ? 'X-RAY DIFFRACTION' r_nbtor_other ? ? ? ? ? 'X-RAY DIFFRACTION' r_xyhbond_nbd_refined ? ? ? ? ? 'X-RAY DIFFRACTION' r_xyhbond_nbd_other ? ? ? ? ? 'X-RAY DIFFRACTION' r_metal_ion_refined ? ? ? ? ? 'X-RAY DIFFRACTION' r_metal_ion_other ? ? ? ? ? 'X-RAY DIFFRACTION' r_symmetry_vdw_refined ? ? ? ? ? 'X-RAY DIFFRACTION' r_symmetry_vdw_other ? ? ? ? ? 'X-RAY DIFFRACTION' r_symmetry_hbond_refined ? ? ? ? ? 'X-RAY DIFFRACTION' r_symmetry_hbond_other ? ? ? ? ? 'X-RAY DIFFRACTION' r_symmetry_metal_ion_refined ? ? ? ? ? 'X-RAY DIFFRACTION' r_symmetry_metal_ion_other ? ? ? ? ? 'X-RAY DIFFRACTION' r_mcbond_it 3.612 3.573 ? 444 ? 'X-RAY DIFFRACTION' r_mcbond_other 3.610 3.563 ? 443 ? 'X-RAY DIFFRACTION' r_mcangle_it 5.096 5.320 ? 555 ? 'X-RAY DIFFRACTION' r_mcangle_other 5.092 5.332 ? 556 ? 'X-RAY DIFFRACTION' r_scbond_it 4.645 4.186 ? 507 ? 'X-RAY DIFFRACTION' r_scbond_other 4.622 4.190 ? 504 ? 'X-RAY DIFFRACTION' r_scangle_it ? ? ? ? ? 'X-RAY DIFFRACTION' r_scangle_other 7.006 6.065 ? 731 ? 'X-RAY DIFFRACTION' r_long_range_B_refined 9.016 29.765 ? 1091 ? 'X-RAY DIFFRACTION' r_long_range_B_other 8.921 29.677 ? 1082 ? 'X-RAY DIFFRACTION' r_rigid_bond_restr ? ? ? ? ? 'X-RAY DIFFRACTION' r_sphericity_free ? ? ? ? ? 'X-RAY DIFFRACTION' r_sphericity_bonded ? ? ? ? ? 'X-RAY DIFFRACTION' # _refine_ls_shell.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_ls_shell.pdbx_total_number_of_bins_used 20 _refine_ls_shell.d_res_high 1.950 _refine_ls_shell.d_res_low 2.001 _refine_ls_shell.number_reflns_R_work 756 _refine_ls_shell.R_factor_R_work 0.250 _refine_ls_shell.percent_reflns_obs 99.47 _refine_ls_shell.R_factor_R_free 0.29 _refine_ls_shell.R_factor_R_free_error ? _refine_ls_shell.percent_reflns_R_free ? _refine_ls_shell.number_reflns_R_free 35 _refine_ls_shell.number_reflns_all ? _refine_ls_shell.R_factor_all ? _refine_ls_shell.number_reflns_obs 756 _refine_ls_shell.redundancy_reflns_obs ? # _struct.entry_id 4QKG _struct.title 'Monomeric form of human LLT1, a ligand for NKR-P1' _struct.pdbx_descriptor 'C-type lectin domain family 2 member D' _struct.pdbx_model_details ? _struct.pdbx_CASP_flag ? _struct.pdbx_model_type_details ? # _struct_keywords.entry_id 4QKG _struct_keywords.pdbx_keywords 'IMMUNE SYSTEM' _struct_keywords.text ;C-type lectin like fold, ligand for human receptor NKR-P1, glycosylation; deglycosylated after the first GlcNac unit, anchored in membrane on cell surface, IMMUNE SYSTEM ; # 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 ? # loop_ _struct_conf.conf_type_id _struct_conf.id _struct_conf.pdbx_PDB_helix_id _struct_conf.beg_label_comp_id _struct_conf.beg_label_asym_id _struct_conf.beg_label_seq_id _struct_conf.pdbx_beg_PDB_ins_code _struct_conf.end_label_comp_id _struct_conf.end_label_asym_id _struct_conf.end_label_seq_id _struct_conf.pdbx_end_PDB_ins_code _struct_conf.beg_auth_comp_id _struct_conf.beg_auth_asym_id _struct_conf.beg_auth_seq_id _struct_conf.end_auth_comp_id _struct_conf.end_auth_asym_id _struct_conf.end_auth_seq_id _struct_conf.pdbx_PDB_helix_class _struct_conf.details _struct_conf.pdbx_PDB_helix_length HELX_P HELX_P1 1 ASN A 27 ? SER A 37 ? ASN A 95 SER A 105 1 ? 11 HELX_P HELX_P2 2 SER A 47 ? LYS A 58 ? SER A 115 LYS A 126 1 ? 12 # _struct_conf_type.id HELX_P _struct_conf_type.criteria ? _struct_conf_type.reference ? # loop_ _struct_conn.id _struct_conn.conn_type_id _struct_conn.pdbx_leaving_atom_flag _struct_conn.pdbx_PDB_id _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr1_label_atom_id _struct_conn.pdbx_ptnr1_label_alt_id _struct_conn.pdbx_ptnr1_PDB_ins_code _struct_conn.pdbx_ptnr1_standard_comp_id _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_seq_id _struct_conn.ptnr2_label_atom_id _struct_conn.pdbx_ptnr2_label_alt_id _struct_conn.pdbx_ptnr2_PDB_ins_code _struct_conn.ptnr1_auth_asym_id _struct_conn.ptnr1_auth_comp_id _struct_conn.ptnr1_auth_seq_id _struct_conn.ptnr2_auth_asym_id _struct_conn.ptnr2_auth_comp_id _struct_conn.ptnr2_auth_seq_id _struct_conn.ptnr2_symmetry _struct_conn.pdbx_ptnr3_label_atom_id _struct_conn.pdbx_ptnr3_label_seq_id _struct_conn.pdbx_ptnr3_label_comp_id _struct_conn.pdbx_ptnr3_label_asym_id _struct_conn.pdbx_ptnr3_label_alt_id _struct_conn.pdbx_ptnr3_PDB_ins_code _struct_conn.details _struct_conn.pdbx_dist_value _struct_conn.pdbx_value_order disulf1 disulf ? ? A CYS 7 SG ? ? ? 1_555 A CYS 18 SG ? ? A CYS 75 A CYS 86 1_555 ? ? ? ? ? ? ? 2.055 ? disulf2 disulf ? ? A CYS 35 SG ? ? ? 1_555 A CYS 116 SG ? ? A CYS 103 A CYS 184 1_555 ? ? ? ? ? ? ? 2.092 ? disulf3 disulf ? ? A CYS 95 SG ? ? ? 1_555 A CYS 108 SG ? ? A CYS 163 A CYS 176 1_555 ? ? ? ? ? ? ? 2.050 ? covale1 covale ? ? A ASN 27 ND2 ? ? ? 1_555 C NAG . C1 ? ? A ASN 95 A NAG 302 1_555 ? ? ? ? ? ? ? 1.447 ? # loop_ _struct_conn_type.id _struct_conn_type.criteria _struct_conn_type.reference disulf ? ? covale ? ? # loop_ _struct_sheet.id _struct_sheet.type _struct_sheet.number_strands _struct_sheet.details A ? 2 ? B ? 5 ? C ? 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 A 1 2 ? anti-parallel B 1 2 ? anti-parallel B 2 3 ? anti-parallel B 3 4 ? parallel B 4 5 ? anti-parallel C 1 2 ? anti-parallel C 2 3 ? parallel C 3 4 ? anti-parallel C 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 A 1 ALA A 5 ? ALA A 6 ? ALA A 73 ALA A 74 A 2 ILE A 121 ? HIS A 122 ? ILE A 189 HIS A 190 B 1 ILE A 12 ? PHE A 14 ? ILE A 80 PHE A 82 B 2 LYS A 17 ? PHE A 21 ? LYS A 85 PHE A 89 B 3 LYS A 113 ? SER A 119 ? LYS A 181 SER A 187 B 4 HIS A 63 ? ARG A 69 ? HIS A 131 ARG A 137 B 5 LYS A 76 ? TRP A 77 ? LYS A 144 TRP A 145 C 1 ASP A 41 ? LEU A 42 ? ASP A 109 LEU A 110 C 2 LYS A 113 ? SER A 119 ? LYS A 181 SER A 187 C 3 HIS A 63 ? ARG A 69 ? HIS A 131 ARG A 137 C 4 GLU A 94 ? LEU A 98 ? GLU A 162 LEU A 166 C 5 ALA A 103 ? ARG A 107 ? ALA A 171 ARG A 175 # 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 A 1 2 N ALA A 6 ? N ALA A 74 O ILE A 121 ? O ILE A 189 B 1 2 N ILE A 12 ? N ILE A 80 O PHE A 19 ? O PHE A 87 B 2 3 N CYS A 18 ? N CYS A 86 O LYS A 118 ? O LYS A 186 B 3 4 O LYS A 113 ? O LYS A 181 N TRP A 64 ? N TRP A 132 B 4 5 N SER A 68 ? N SER A 136 O LYS A 76 ? O LYS A 144 C 1 2 N ASP A 41 ? N ASP A 109 O SER A 117 ? O SER A 185 C 2 3 O LYS A 113 ? O LYS A 181 N TRP A 64 ? N TRP A 132 C 3 4 N HIS A 63 ? N HIS A 131 O LEU A 98 ? O LEU A 166 C 4 5 N TYR A 97 ? N TYR A 165 O SER A 104 ? O SER A 172 # loop_ _struct_site.id _struct_site.pdbx_evidence_code _struct_site.pdbx_auth_asym_id _struct_site.pdbx_auth_comp_id _struct_site.pdbx_auth_seq_id _struct_site.pdbx_auth_ins_code _struct_site.pdbx_num_residues _struct_site.details AC1 Software ? ? ? ? 8 'BINDING SITE FOR RESIDUE SO4 A 301' AC2 Software ? ? ? ? 2 'BINDING SITE FOR MONO-SACCHARIDE NAG A 302 BOUND TO ASN A 95' # loop_ _struct_site_gen.id _struct_site_gen.site_id _struct_site_gen.pdbx_num_res _struct_site_gen.label_comp_id _struct_site_gen.label_asym_id _struct_site_gen.label_seq_id _struct_site_gen.pdbx_auth_ins_code _struct_site_gen.auth_comp_id _struct_site_gen.auth_asym_id _struct_site_gen.auth_seq_id _struct_site_gen.label_atom_id _struct_site_gen.label_alt_id _struct_site_gen.symmetry _struct_site_gen.details 1 AC1 8 LYS A 58 ? LYS A 126 . ? 1_555 ? 2 AC1 8 GLY A 59 ? GLY A 127 . ? 1_555 ? 3 AC1 8 PRO A 60 ? PRO A 128 . ? 1_555 ? 4 AC1 8 SER A 61 ? SER A 129 . ? 1_555 ? 5 AC1 8 HIS A 63 ? HIS A 131 . ? 1_555 ? 6 AC1 8 LYS A 113 ? LYS A 181 . ? 1_555 ? 7 AC1 8 HOH D . ? HOH A 403 . ? 1_555 ? 8 AC1 8 HOH D . ? HOH A 425 . ? 1_555 ? 9 AC2 2 ASN A 27 ? ASN A 95 . ? 1_555 ? 10 AC2 2 THR A 29 ? THR A 97 . ? 1_555 ? # _database_PDB_matrix.entry_id 4QKG _database_PDB_matrix.origx[1][1] 1.000000 _database_PDB_matrix.origx[1][2] 0.000000 _database_PDB_matrix.origx[1][3] 0.000000 _database_PDB_matrix.origx[2][1] 0.000000 _database_PDB_matrix.origx[2][2] 1.000000 _database_PDB_matrix.origx[2][3] 0.000000 _database_PDB_matrix.origx[3][1] 0.000000 _database_PDB_matrix.origx[3][2] 0.000000 _database_PDB_matrix.origx[3][3] 1.000000 _database_PDB_matrix.origx_vector[1] 0.00000 _database_PDB_matrix.origx_vector[2] 0.00000 _database_PDB_matrix.origx_vector[3] 0.00000 # _atom_sites.entry_id 4QKG _atom_sites.fract_transf_matrix[1][1] 0.021143 _atom_sites.fract_transf_matrix[1][2] 0.012207 _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] 0.024413 _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] 0.009422 _atom_sites.fract_transf_vector[1] 0.00000 _atom_sites.fract_transf_vector[2] 0.00000 _atom_sites.fract_transf_vector[3] 0.00000 # loop_ _atom_type.symbol C N O S # 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 1 N N . GLN A 1 4 ? -2.330 11.429 9.240 1.00 68.81 ? 72 GLN A N 1 ATOM 2 C CA . GLN A 1 4 ? -3.087 12.659 9.606 1.00 60.69 ? 72 GLN A CA 1 ATOM 3 C C . GLN A 1 4 ? -3.137 13.636 8.427 1.00 55.67 ? 72 GLN A C 1 ATOM 4 O O . GLN A 1 4 ? -2.339 13.578 7.467 1.00 50.95 ? 72 GLN A O 1 ATOM 5 C CB . GLN A 1 4 ? -2.508 13.319 10.849 1.00 65.16 ? 72 GLN A CB 1 ATOM 6 C CG . GLN A 1 4 ? -3.528 14.005 11.723 1.00 65.66 ? 72 GLN A CG 1 ATOM 7 C CD . GLN A 1 4 ? -4.450 13.027 12.415 1.00 74.83 ? 72 GLN A CD 1 ATOM 8 O OE1 . GLN A 1 4 ? -4.957 12.081 11.803 1.00 80.30 ? 72 GLN A OE1 1 ATOM 9 N NE2 . GLN A 1 4 ? -4.685 13.254 13.705 1.00 69.89 ? 72 GLN A NE2 1 ATOM 10 N N . ALA A 1 5 ? -4.135 14.498 8.475 1.00 45.17 ? 73 ALA A N 1 ATOM 11 C CA . ALA A 1 5 ? -4.671 15.035 7.246 1.00 42.13 ? 73 ALA A CA 1 ATOM 12 C C . ALA A 1 5 ? -5.485 16.284 7.531 1.00 38.22 ? 73 ALA A C 1 ATOM 13 O O . ALA A 1 5 ? -5.888 16.523 8.657 1.00 35.49 ? 73 ALA A O 1 ATOM 14 C CB . ALA A 1 5 ? -5.529 13.969 6.573 1.00 44.24 ? 73 ALA A CB 1 ATOM 15 N N . ALA A 1 6 ? -5.645 17.111 6.507 1.00 35.52 ? 74 ALA A N 1 ATOM 16 C CA . ALA A 1 6 ? -6.309 18.393 6.621 1.00 33.04 ? 74 ALA A CA 1 ATOM 17 C C . ALA A 1 6 ? -7.165 18.649 5.384 1.00 32.36 ? 74 ALA A C 1 ATOM 18 O O . ALA A 1 6 ? -7.015 17.954 4.390 1.00 31.41 ? 74 ALA A O 1 ATOM 19 C CB . ALA A 1 6 ? -5.248 19.462 6.765 1.00 36.30 ? 74 ALA A CB 1 ATOM 20 N N . CYS A 1 7 ? -8.062 19.643 5.451 1.00 33.59 ? 75 CYS A N 1 ATOM 21 C CA . CYS A 1 7 ? -8.867 20.104 4.335 1.00 32.09 ? 75 CYS A CA 1 ATOM 22 C C . CYS A 1 7 ? -8.543 21.607 4.207 1.00 28.92 ? 75 CYS A C 1 ATOM 23 O O . CYS A 1 7 ? -8.237 22.278 5.209 1.00 32.39 ? 75 CYS A O 1 ATOM 24 C CB . CYS A 1 7 ? -10.406 19.883 4.609 1.00 34.09 ? 75 CYS A CB 1 ATOM 25 S SG . CYS A 1 7 ? -10.756 18.121 4.450 1.00 44.49 ? 75 CYS A SG 1 ATOM 26 N N . PRO A 1 8 ? -8.622 22.143 3.006 1.00 29.02 ? 76 PRO A N 1 ATOM 27 C CA . PRO A 1 8 ? -8.551 23.595 2.866 1.00 30.42 ? 76 PRO A CA 1 ATOM 28 C C . PRO A 1 8 ? -9.625 24.247 3.672 1.00 34.19 ? 76 PRO A C 1 ATOM 29 O O . PRO A 1 8 ? -10.684 23.640 3.918 1.00 32.22 ? 76 PRO A O 1 ATOM 30 C CB . PRO A 1 8 ? -8.799 23.803 1.413 1.00 30.47 ? 76 PRO A CB 1 ATOM 31 C CG . PRO A 1 8 ? -8.387 22.541 0.748 1.00 30.37 ? 76 PRO A CG 1 ATOM 32 C CD . PRO A 1 8 ? -8.754 21.485 1.705 1.00 29.50 ? 76 PRO A CD 1 ATOM 33 N N . GLU A 1 9 ? -9.352 25.486 4.083 1.00 35.32 ? 77 GLU A N 1 ATOM 34 C CA . GLU A 1 9 ? -10.144 26.143 5.106 1.00 36.60 ? 77 GLU A CA 1 ATOM 35 C C . GLU A 1 9 ? -11.600 26.349 4.712 1.00 34.92 ? 77 GLU A C 1 ATOM 36 O O . GLU A 1 9 ? -12.453 26.342 5.575 1.00 38.51 ? 77 GLU A O 1 ATOM 37 C CB . GLU A 1 9 ? -9.486 27.471 5.511 1.00 40.88 ? 77 GLU A CB 1 ATOM 38 C CG . GLU A 1 9 ? -9.793 27.971 6.900 1.00 47.72 ? 77 GLU A CG 1 ATOM 39 C CD . GLU A 1 9 ? -9.002 29.251 7.237 1.00 60.33 ? 77 GLU A CD 1 ATOM 40 O OE1 . GLU A 1 9 ? -8.327 29.799 6.338 1.00 57.95 ? 77 GLU A OE1 1 ATOM 41 O OE2 . GLU A 1 9 ? -9.057 29.721 8.401 1.00 68.53 ? 77 GLU A OE2 1 ATOM 42 N N . SER A 1 10 ? -11.947 26.477 3.456 1.00 32.92 ? 78 SER A N 1 ATOM 43 C CA . SER A 1 10 ? -13.403 26.630 3.177 1.00 41.21 ? 78 SER A CA 1 ATOM 44 C C . SER A 1 10 ? -14.138 25.285 2.959 1.00 35.42 ? 78 SER A C 1 ATOM 45 O O . SER A 1 10 ? -15.317 25.236 2.571 1.00 34.19 ? 78 SER A O 1 ATOM 46 C CB . SER A 1 10 ? -13.612 27.645 2.046 1.00 38.68 ? 78 SER A CB 1 ATOM 47 O OG . SER A 1 10 ? -13.311 27.101 0.804 1.00 47.19 ? 78 SER A OG 1 ATOM 48 N N . TRP A 1 11 ? -13.422 24.186 3.196 1.00 33.34 ? 79 TRP A N 1 ATOM 49 C CA . TRP A 1 11 ? -13.927 22.838 2.996 1.00 30.32 ? 79 TRP A CA 1 ATOM 50 C C . TRP A 1 11 ? -14.118 22.196 4.343 1.00 33.05 ? 79 TRP A C 1 ATOM 51 O O . TRP A 1 11 ? -13.634 22.687 5.369 1.00 32.96 ? 79 TRP A O 1 ATOM 52 C CB . TRP A 1 11 ? -12.957 22.024 2.127 1.00 28.97 ? 79 TRP A CB 1 ATOM 53 C CG . TRP A 1 11 ? -12.821 22.507 0.718 1.00 25.77 ? 79 TRP A CG 1 ATOM 54 C CD1 . TRP A 1 11 ? -12.432 23.770 0.295 1.00 28.19 ? 79 TRP A CD1 1 ATOM 55 C CD2 . TRP A 1 11 ? -13.089 21.762 -0.472 1.00 28.45 ? 79 TRP A CD2 1 ATOM 56 N NE1 . TRP A 1 11 ? -12.445 23.826 -1.068 1.00 24.81 ? 79 TRP A NE1 1 ATOM 57 C CE2 . TRP A 1 11 ? -12.847 22.607 -1.560 1.00 27.20 ? 79 TRP A CE2 1 ATOM 58 C CE3 . TRP A 1 11 ? -13.493 20.440 -0.722 1.00 27.86 ? 79 TRP A CE3 1 ATOM 59 C CZ2 . TRP A 1 11 ? -12.986 22.184 -2.887 1.00 27.44 ? 79 TRP A CZ2 1 ATOM 60 C CZ3 . TRP A 1 11 ? -13.670 20.039 -2.056 1.00 28.19 ? 79 TRP A CZ3 1 ATOM 61 C CH2 . TRP A 1 11 ? -13.413 20.902 -3.102 1.00 31.75 ? 79 TRP A CH2 1 ATOM 62 N N . ILE A 1 12 ? -14.891 21.114 4.371 1.00 32.90 ? 80 ILE A N 1 ATOM 63 C CA A ILE A 1 12 ? -15.168 20.401 5.620 0.70 35.77 ? 80 ILE A CA 1 ATOM 64 C CA B ILE A 1 12 ? -15.187 20.417 5.610 0.30 33.27 ? 80 ILE A CA 1 ATOM 65 C C . ILE A 1 12 ? -14.752 18.959 5.446 1.00 34.55 ? 80 ILE A C 1 ATOM 66 O O . ILE A 1 12 ? -15.056 18.328 4.407 1.00 30.27 ? 80 ILE A O 1 ATOM 67 C CB A ILE A 1 12 ? -16.644 20.586 6.060 0.70 37.35 ? 80 ILE A CB 1 ATOM 68 C CB B ILE A 1 12 ? -16.680 20.593 5.966 0.30 32.48 ? 80 ILE A CB 1 ATOM 69 C CG1 A ILE A 1 12 ? -16.845 20.219 7.543 0.70 42.31 ? 80 ILE A CG1 1 ATOM 70 C CG1 B ILE A 1 12 ? -16.895 21.920 6.721 0.30 34.07 ? 80 ILE A CG1 1 ATOM 71 C CG2 A ILE A 1 12 ? -17.624 19.911 5.126 0.70 35.51 ? 80 ILE A CG2 1 ATOM 72 C CG2 B ILE A 1 12 ? -17.175 19.476 6.852 0.30 29.77 ? 80 ILE A CG2 1 ATOM 73 C CD1 A ILE A 1 12 ? -16.658 18.781 7.943 0.70 49.91 ? 80 ILE A CD1 1 ATOM 74 C CD1 B ILE A 1 12 ? -17.085 23.137 5.851 0.30 35.91 ? 80 ILE A CD1 1 ATOM 75 N N . GLY A 1 13 ? -14.037 18.438 6.448 1.00 31.53 ? 81 GLY A N 1 ATOM 76 C CA . GLY A 1 13 ? -13.485 17.079 6.404 1.00 36.12 ? 81 GLY A CA 1 ATOM 77 C C . GLY A 1 13 ? -14.396 16.005 7.021 1.00 30.60 ? 81 GLY A C 1 ATOM 78 O O . GLY A 1 13 ? -15.043 16.246 7.997 1.00 38.19 ? 81 GLY A O 1 ATOM 79 N N . PHE A 1 14 ? -14.460 14.853 6.389 1.00 35.47 ? 82 PHE A N 1 ATOM 80 C CA . PHE A 1 14 ? -15.125 13.690 6.962 1.00 36.40 ? 82 PHE A CA 1 ATOM 81 C C . PHE A 1 14 ? -14.356 12.477 6.490 1.00 32.77 ? 82 PHE A C 1 ATOM 82 O O . PHE A 1 14 ? -14.187 12.286 5.295 1.00 35.37 ? 82 PHE A O 1 ATOM 83 C CB . PHE A 1 14 ? -16.588 13.567 6.531 1.00 35.88 ? 82 PHE A CB 1 ATOM 84 C CG . PHE A 1 14 ? -17.312 12.466 7.246 1.00 34.74 ? 82 PHE A CG 1 ATOM 85 C CD1 . PHE A 1 14 ? -17.539 12.542 8.605 1.00 37.44 ? 82 PHE A CD1 1 ATOM 86 C CD2 . PHE A 1 14 ? -17.677 11.332 6.582 1.00 35.58 ? 82 PHE A CD2 1 ATOM 87 C CE1 . PHE A 1 14 ? -18.160 11.497 9.289 1.00 39.07 ? 82 PHE A CE1 1 ATOM 88 C CE2 . PHE A 1 14 ? -18.311 10.291 7.231 1.00 32.84 ? 82 PHE A CE2 1 ATOM 89 C CZ . PHE A 1 14 ? -18.555 10.371 8.601 1.00 34.43 ? 82 PHE A CZ 1 ATOM 90 N N . GLN A 1 15 ? -13.847 11.702 7.432 1.00 40.98 ? 83 GLN A N 1 ATOM 91 C CA A GLN A 1 15 ? -13.032 10.490 7.014 0.50 44.11 ? 83 GLN A CA 1 ATOM 92 C CA B GLN A 1 15 ? -13.038 10.522 7.237 0.50 43.80 ? 83 GLN A CA 1 ATOM 93 C C A GLN A 1 15 ? -12.260 10.444 5.663 0.50 42.79 ? 83 GLN A C 1 ATOM 94 C C B GLN A 1 15 ? -11.797 10.925 6.400 0.50 42.02 ? 83 GLN A C 1 ATOM 95 O O A GLN A 1 15 ? -12.729 9.832 4.681 0.50 43.41 ? 83 GLN A O 1 ATOM 96 O O B GLN A 1 15 ? -10.950 11.652 6.922 0.50 36.15 ? 83 GLN A O 1 ATOM 97 C CB . GLN A 1 15 ? -13.963 9.333 6.835 1.00 47.85 ? 83 GLN A CB 1 ATOM 98 C CG . GLN A 1 15 ? -14.943 9.111 7.956 1.00 47.85 ? 83 GLN A CG 1 ATOM 99 C CD . GLN A 1 15 ? -15.792 7.892 7.757 1.00 55.70 ? 83 GLN A CD 1 ATOM 100 O OE1 . GLN A 1 15 ? -15.975 7.406 6.634 1.00 61.81 ? 83 GLN A OE1 1 ATOM 101 N NE2 . GLN A 1 15 ? -16.331 7.391 8.849 1.00 56.25 ? 83 GLN A NE2 1 ATOM 102 N N A ARG A 1 16 ? -11.070 11.013 5.599 0.50 41.44 ? 84 ARG A N 1 ATOM 103 N N B ARG A 1 16 ? -11.707 10.578 5.128 0.50 44.09 ? 84 ARG A N 1 ATOM 104 C CA A ARG A 1 16 ? -10.278 10.999 4.358 0.50 43.62 ? 84 ARG A CA 1 ATOM 105 C CA B ARG A 1 16 ? -10.500 10.887 4.356 0.50 44.02 ? 84 ARG A CA 1 ATOM 106 C C . ARG A 1 16 ? -10.796 11.833 3.198 1.00 39.40 ? 84 ARG A C 1 ATOM 107 O O . ARG A 1 16 ? -10.065 11.964 2.234 1.00 40.95 ? 84 ARG A O 1 ATOM 108 C CB . ARG A 1 16 ? -9.937 9.576 3.839 1.00 50.46 ? 84 ARG A CB 1 ATOM 109 C CG . ARG A 1 16 ? -9.480 8.625 4.933 1.00 58.97 ? 84 ARG A CG 1 ATOM 110 C CD . ARG A 1 16 ? -8.807 7.372 4.380 1.00 69.41 ? 84 ARG A CD 1 ATOM 111 N NE . ARG A 1 16 ? -8.185 6.621 5.472 1.00 76.19 ? 84 ARG A NE 1 ATOM 112 C CZ . ARG A 1 16 ? -8.850 5.930 6.400 1.00 83.25 ? 84 ARG A CZ 1 ATOM 113 N NH1 . ARG A 1 16 ? -10.182 5.861 6.386 1.00 81.58 ? 84 ARG A NH1 1 ATOM 114 N NH2 . ARG A 1 16 ? -8.176 5.293 7.355 1.00 83.03 ? 84 ARG A NH2 1 ATOM 115 N N . LYS A 1 17 ? -11.966 12.466 3.269 1.00 39.15 ? 85 LYS A N 1 ATOM 116 C CA . LYS A 1 17 ? -12.388 13.338 2.178 1.00 34.09 ? 85 LYS A CA 1 ATOM 117 C C . LYS A 1 17 ? -12.713 14.769 2.677 1.00 30.37 ? 85 LYS A C 1 ATOM 118 O O . LYS A 1 17 ? -12.867 14.994 3.862 1.00 30.08 ? 85 LYS A O 1 ATOM 119 C CB . LYS A 1 17 ? -13.610 12.743 1.472 1.00 39.92 ? 85 LYS A CB 1 ATOM 120 C CG . LYS A 1 17 ? -13.412 11.336 0.960 1.00 42.82 ? 85 LYS A CG 1 ATOM 121 C CD . LYS A 1 17 ? -12.837 11.329 -0.440 1.00 47.94 ? 85 LYS A CD 1 ATOM 122 C CE . LYS A 1 17 ? -12.425 9.903 -0.827 1.00 53.81 ? 85 LYS A CE 1 ATOM 123 N NZ . LYS A 1 17 ? -11.712 9.867 -2.128 1.00 53.90 ? 85 LYS A NZ 1 ATOM 124 N N . CYS A 1 18 ? -12.771 15.704 1.742 1.00 28.63 ? 86 CYS A N 1 ATOM 125 C CA . CYS A 1 18 ? -13.114 17.072 1.997 1.00 31.24 ? 86 CYS A CA 1 ATOM 126 C C . CYS A 1 18 ? -14.289 17.377 1.089 1.00 27.65 ? 86 CYS A C 1 ATOM 127 O O . CYS A 1 18 ? -14.316 16.959 -0.075 1.00 31.95 ? 86 CYS A O 1 ATOM 128 C CB . CYS A 1 18 ? -11.955 18.016 1.619 1.00 31.17 ? 86 CYS A CB 1 ATOM 129 S SG . CYS A 1 18 ? -10.438 17.662 2.472 1.00 38.54 ? 86 CYS A SG 1 ATOM 130 N N . PHE A 1 19 ? -15.196 18.192 1.601 1.00 27.86 ? 87 PHE A N 1 ATOM 131 C CA . PHE A 1 19 ? -16.370 18.581 0.884 1.00 29.06 ? 87 PHE A CA 1 ATOM 132 C C . PHE A 1 19 ? -16.501 20.075 0.938 1.00 26.04 ? 87 PHE A C 1 ATOM 133 O O . PHE A 1 19 ? -16.194 20.711 1.983 1.00 31.73 ? 87 PHE A O 1 ATOM 134 C CB . PHE A 1 19 ? -17.576 17.946 1.577 1.00 28.68 ? 87 PHE A CB 1 ATOM 135 C CG . PHE A 1 19 ? -17.553 16.476 1.540 1.00 26.81 ? 87 PHE A CG 1 ATOM 136 C CD1 . PHE A 1 19 ? -17.949 15.817 0.419 1.00 25.64 ? 87 PHE A CD1 1 ATOM 137 C CD2 . PHE A 1 19 ? -17.059 15.758 2.630 1.00 28.91 ? 87 PHE A CD2 1 ATOM 138 C CE1 . PHE A 1 19 ? -17.904 14.435 0.367 1.00 29.83 ? 87 PHE A CE1 1 ATOM 139 C CE2 . PHE A 1 19 ? -16.979 14.390 2.574 1.00 32.76 ? 87 PHE A CE2 1 ATOM 140 C CZ . PHE A 1 19 ? -17.423 13.724 1.431 1.00 30.60 ? 87 PHE A CZ 1 ATOM 141 N N . TYR A 1 20 ? -16.936 20.624 -0.176 1.00 27.35 ? 88 TYR A N 1 ATOM 142 C CA . TYR A 1 20 ? -17.229 22.032 -0.316 1.00 29.14 ? 88 TYR A CA 1 ATOM 143 C C . TYR A 1 20 ? -18.735 22.190 -0.525 1.00 26.98 ? 88 TYR A C 1 ATOM 144 O O . TYR A 1 20 ? -19.282 21.689 -1.511 1.00 27.32 ? 88 TYR A O 1 ATOM 145 C CB . TYR A 1 20 ? -16.534 22.581 -1.548 1.00 29.54 ? 88 TYR A CB 1 ATOM 146 C CG . TYR A 1 20 ? -16.805 24.048 -1.744 1.00 33.64 ? 88 TYR A CG 1 ATOM 147 C CD1 . TYR A 1 20 ? -16.169 25.003 -0.946 1.00 40.20 ? 88 TYR A CD1 1 ATOM 148 C CD2 . TYR A 1 20 ? -17.697 24.485 -2.682 1.00 33.75 ? 88 TYR A CD2 1 ATOM 149 C CE1 . TYR A 1 20 ? -16.432 26.368 -1.090 1.00 41.77 ? 88 TYR A CE1 1 ATOM 150 C CE2 . TYR A 1 20 ? -17.980 25.836 -2.819 1.00 36.35 ? 88 TYR A CE2 1 ATOM 151 C CZ . TYR A 1 20 ? -17.314 26.773 -2.055 1.00 41.39 ? 88 TYR A CZ 1 ATOM 152 O OH . TYR A 1 20 ? -17.617 28.107 -2.235 1.00 42.73 ? 88 TYR A OH 1 ATOM 153 N N . PHE A 1 21 ? -19.401 22.903 0.376 1.00 27.75 ? 89 PHE A N 1 ATOM 154 C CA . PHE A 1 21 ? -20.840 23.208 0.211 1.00 26.73 ? 89 PHE A CA 1 ATOM 155 C C . PHE A 1 21 ? -21.009 24.630 -0.340 1.00 27.71 ? 89 PHE A C 1 ATOM 156 O O . PHE A 1 21 ? -20.547 25.574 0.263 1.00 32.71 ? 89 PHE A O 1 ATOM 157 C CB . PHE A 1 21 ? -21.515 23.097 1.569 1.00 29.36 ? 89 PHE A CB 1 ATOM 158 C CG . PHE A 1 21 ? -21.594 21.707 2.068 1.00 29.35 ? 89 PHE A CG 1 ATOM 159 C CD1 . PHE A 1 21 ? -20.468 21.064 2.559 1.00 30.73 ? 89 PHE A CD1 1 ATOM 160 C CD2 . PHE A 1 21 ? -22.813 21.022 2.068 1.00 30.26 ? 89 PHE A CD2 1 ATOM 161 C CE1 . PHE A 1 21 ? -20.548 19.784 3.029 1.00 35.57 ? 89 PHE A CE1 1 ATOM 162 C CE2 . PHE A 1 21 ? -22.866 19.715 2.519 1.00 29.86 ? 89 PHE A CE2 1 ATOM 163 C CZ . PHE A 1 21 ? -21.746 19.098 2.974 1.00 30.61 ? 89 PHE A CZ 1 ATOM 164 N N . SER A 1 22 ? -21.603 24.768 -1.506 1.00 27.60 ? 90 SER A N 1 ATOM 165 C CA . SER A 1 22 ? -21.630 26.040 -2.187 1.00 33.55 ? 90 SER A CA 1 ATOM 166 C C . SER A 1 22 ? -22.489 27.141 -1.500 1.00 34.93 ? 90 SER A C 1 ATOM 167 O O . SER A 1 22 ? -23.411 26.875 -0.711 1.00 32.14 ? 90 SER A O 1 ATOM 168 C CB . SER A 1 22 ? -22.105 25.840 -3.630 1.00 31.28 ? 90 SER A CB 1 ATOM 169 O OG . SER A 1 22 ? -23.529 25.699 -3.705 1.00 29.94 ? 90 SER A OG 1 ATOM 170 N N . ASP A 1 23 ? -22.191 28.382 -1.857 1.00 37.63 ? 91 ASP A N 1 ATOM 171 C CA . ASP A 1 23 ? -23.023 29.542 -1.452 1.00 41.93 ? 91 ASP A CA 1 ATOM 172 C C . ASP A 1 23 ? -24.159 29.788 -2.440 1.00 45.72 ? 91 ASP A C 1 ATOM 173 O O . ASP A 1 23 ? -25.297 30.054 -2.051 1.00 48.84 ? 91 ASP A O 1 ATOM 174 C CB . ASP A 1 23 ? -22.152 30.793 -1.404 1.00 45.60 ? 91 ASP A CB 1 ATOM 175 C CG . ASP A 1 23 ? -21.141 30.759 -0.297 1.00 50.73 ? 91 ASP A CG 1 ATOM 176 O OD1 . ASP A 1 23 ? -21.485 30.347 0.814 1.00 49.52 ? 91 ASP A OD1 1 ATOM 177 O OD2 . ASP A 1 23 ? -19.986 31.153 -0.537 1.00 60.50 ? 91 ASP A OD2 1 ATOM 178 N N . ASP A 1 24 ? -23.826 29.693 -3.724 1.00 42.79 ? 92 ASP A N 1 ATOM 179 C CA . ASP A 1 24 ? -24.736 29.983 -4.818 1.00 45.61 ? 92 ASP A CA 1 ATOM 180 C C . ASP A 1 24 ? -25.340 28.706 -5.421 1.00 44.95 ? 92 ASP A C 1 ATOM 181 O O . ASP A 1 24 ? -24.987 27.572 -5.010 1.00 37.69 ? 92 ASP A O 1 ATOM 182 C CB . ASP A 1 24 ? -23.930 30.705 -5.914 1.00 49.51 ? 92 ASP A CB 1 ATOM 183 C CG . ASP A 1 24 ? -23.236 31.973 -5.399 1.00 55.32 ? 92 ASP A CG 1 ATOM 184 O OD1 . ASP A 1 24 ? -23.582 32.470 -4.292 1.00 59.08 ? 92 ASP A OD1 1 ATOM 185 O OD2 . ASP A 1 24 ? -22.330 32.469 -6.100 1.00 62.97 ? 92 ASP A OD2 1 ATOM 186 N N . THR A 1 25 ? -26.201 28.929 -6.411 1.00 42.18 ? 93 THR A N 1 ATOM 187 C CA . THR A 1 25 ? -26.834 27.900 -7.211 1.00 42.06 ? 93 THR A CA 1 ATOM 188 C C . THR A 1 25 ? -26.318 27.894 -8.632 1.00 44.92 ? 93 THR A C 1 ATOM 189 O O . THR A 1 25 ? -26.029 28.955 -9.204 1.00 39.19 ? 93 THR A O 1 ATOM 190 C CB . THR A 1 25 ? -28.359 28.072 -7.254 1.00 41.02 ? 93 THR A CB 1 ATOM 191 O OG1 . THR A 1 25 ? -28.728 29.228 -8.041 1.00 41.46 ? 93 THR A OG1 1 ATOM 192 C CG2 . THR A 1 25 ? -28.908 28.177 -5.852 1.00 37.00 ? 93 THR A CG2 1 ATOM 193 N N . LYS A 1 26 ? -26.212 26.696 -9.200 1.00 36.94 ? 94 LYS A N 1 ATOM 194 C CA . LYS A 1 26 ? -25.819 26.505 -10.597 1.00 34.06 ? 94 LYS A CA 1 ATOM 195 C C . LYS A 1 26 ? -26.631 25.343 -11.153 1.00 34.62 ? 94 LYS A C 1 ATOM 196 O O . LYS A 1 26 ? -27.189 24.523 -10.400 1.00 31.98 ? 94 LYS A O 1 ATOM 197 C CB . LYS A 1 26 ? -24.321 26.199 -10.712 1.00 34.82 ? 94 LYS A CB 1 ATOM 198 C CG . LYS A 1 26 ? -23.391 27.428 -10.651 1.00 41.15 ? 94 LYS A CG 1 ATOM 199 C CD . LYS A 1 26 ? -21.953 26.987 -10.788 1.00 41.98 ? 94 LYS A CD 1 ATOM 200 C CE . LYS A 1 26 ? -20.961 28.039 -10.316 1.00 47.03 ? 94 LYS A CE 1 ATOM 201 N NZ . LYS A 1 26 ? -20.703 28.965 -11.444 1.00 50.58 ? 94 LYS A NZ 1 ATOM 202 N N . ASN A 1 27 ? -26.631 25.172 -12.459 1.00 33.33 ? 95 ASN A N 1 ATOM 203 C CA . ASN A 1 27 ? -27.134 23.904 -12.985 1.00 33.65 ? 95 ASN A CA 1 ATOM 204 C C . ASN A 1 27 ? -26.092 22.818 -12.765 1.00 27.04 ? 95 ASN A C 1 ATOM 205 O O . ASN A 1 27 ? -24.985 23.088 -12.300 1.00 31.89 ? 95 ASN A O 1 ATOM 206 C CB . ASN A 1 27 ? -27.609 24.008 -14.439 1.00 32.62 ? 95 ASN A CB 1 ATOM 207 C CG . ASN A 1 27 ? -26.531 24.415 -15.398 1.00 40.11 ? 95 ASN A CG 1 ATOM 208 O OD1 . ASN A 1 27 ? -25.379 24.069 -15.236 1.00 38.03 ? 95 ASN A OD1 1 ATOM 209 N ND2 . ASN A 1 27 ? -26.925 25.150 -16.456 1.00 53.45 ? 95 ASN A ND2 1 ATOM 210 N N . TRP A 1 28 ? -26.459 21.571 -13.051 1.00 32.35 ? 96 TRP A N 1 ATOM 211 C CA . TRP A 1 28 ? -25.582 20.449 -12.716 1.00 30.60 ? 96 TRP A CA 1 ATOM 212 C C . TRP A 1 28 ? -24.247 20.513 -13.483 1.00 31.46 ? 96 TRP A C 1 ATOM 213 O O . TRP A 1 28 ? -23.174 20.359 -12.887 1.00 29.80 ? 96 TRP A O 1 ATOM 214 C CB . TRP A 1 28 ? -26.326 19.126 -12.927 1.00 28.13 ? 96 TRP A CB 1 ATOM 215 C CG . TRP A 1 28 ? -25.622 17.905 -12.368 1.00 30.59 ? 96 TRP A CG 1 ATOM 216 C CD1 . TRP A 1 28 ? -25.814 17.351 -11.145 1.00 27.95 ? 96 TRP A CD1 1 ATOM 217 C CD2 . TRP A 1 28 ? -24.678 17.072 -13.032 1.00 29.94 ? 96 TRP A CD2 1 ATOM 218 N NE1 . TRP A 1 28 ? -25.039 16.239 -11.001 1.00 28.73 ? 96 TRP A NE1 1 ATOM 219 C CE2 . TRP A 1 28 ? -24.338 16.042 -12.147 1.00 29.50 ? 96 TRP A CE2 1 ATOM 220 C CE3 . TRP A 1 28 ? -24.110 17.080 -14.302 1.00 34.93 ? 96 TRP A CE3 1 ATOM 221 C CZ2 . TRP A 1 28 ? -23.444 15.025 -12.479 1.00 34.51 ? 96 TRP A CZ2 1 ATOM 222 C CZ3 . TRP A 1 28 ? -23.205 16.113 -14.625 1.00 37.75 ? 96 TRP A CZ3 1 ATOM 223 C CH2 . TRP A 1 28 ? -22.885 15.085 -13.730 1.00 36.94 ? 96 TRP A CH2 1 ATOM 224 N N . THR A 1 29 ? -24.276 20.822 -14.788 1.00 31.29 ? 97 THR A N 1 ATOM 225 C CA . THR A 1 29 ? -23.022 20.844 -15.549 1.00 35.34 ? 97 THR A CA 1 ATOM 226 C C . THR A 1 29 ? -22.140 21.992 -15.134 1.00 36.15 ? 97 THR A C 1 ATOM 227 O O . THR A 1 29 ? -20.949 21.811 -15.010 1.00 37.16 ? 97 THR A O 1 ATOM 228 C CB . THR A 1 29 ? -23.243 20.871 -17.098 1.00 36.66 ? 97 THR A CB 1 ATOM 229 O OG1 . THR A 1 29 ? -24.070 21.973 -17.455 1.00 42.83 ? 97 THR A OG1 1 ATOM 230 C CG2 . THR A 1 29 ? -23.883 19.641 -17.517 1.00 40.51 ? 97 THR A CG2 1 ATOM 231 N N . SER A 1 30 ? -22.724 23.155 -14.839 1.00 38.28 ? 98 SER A N 1 ATOM 232 C CA . SER A 1 30 ? -21.909 24.257 -14.375 1.00 40.56 ? 98 SER A CA 1 ATOM 233 C C . SER A 1 30 ? -21.422 24.048 -12.947 1.00 36.33 ? 98 SER A C 1 ATOM 234 O O . SER A 1 30 ? -20.340 24.478 -12.617 1.00 35.92 ? 98 SER A O 1 ATOM 235 C CB . SER A 1 30 ? -22.567 25.638 -14.582 1.00 46.84 ? 98 SER A CB 1 ATOM 236 O OG . SER A 1 30 ? -23.936 25.643 -14.258 1.00 61.58 ? 98 SER A OG 1 ATOM 237 N N . SER A 1 31 ? -22.147 23.315 -12.104 1.00 35.25 ? 99 SER A N 1 ATOM 238 C CA . SER A 1 31 ? -21.543 22.907 -10.798 1.00 28.52 ? 99 SER A CA 1 ATOM 239 C C . SER A 1 31 ? -20.360 22.004 -11.021 1.00 27.89 ? 99 SER A C 1 ATOM 240 O O . SER A 1 31 ? -19.354 22.120 -10.336 1.00 29.99 ? 99 SER A O 1 ATOM 241 C CB . SER A 1 31 ? -22.581 22.194 -9.930 1.00 26.15 ? 99 SER A CB 1 ATOM 242 O OG . SER A 1 31 ? -23.810 22.961 -9.907 1.00 27.03 ? 99 SER A OG 1 ATOM 243 N N . GLN A 1 32 ? -20.469 21.049 -11.943 1.00 32.63 ? 100 GLN A N 1 ATOM 244 C CA . GLN A 1 32 ? -19.351 20.130 -12.180 1.00 35.75 ? 100 GLN A CA 1 ATOM 245 C C . GLN A 1 32 ? -18.132 20.911 -12.689 1.00 38.39 ? 100 GLN A C 1 ATOM 246 O O . GLN A 1 32 ? -17.047 20.628 -12.270 1.00 35.82 ? 100 GLN A O 1 ATOM 247 C CB . GLN A 1 32 ? -19.729 19.005 -13.150 1.00 38.13 ? 100 GLN A CB 1 ATOM 248 C CG . GLN A 1 32 ? -18.594 18.040 -13.574 1.00 39.26 ? 100 GLN A CG 1 ATOM 249 C CD . GLN A 1 32 ? -17.803 17.369 -12.446 1.00 43.73 ? 100 GLN A CD 1 ATOM 250 O OE1 . GLN A 1 32 ? -18.252 17.240 -11.305 1.00 41.10 ? 100 GLN A OE1 1 ATOM 251 N NE2 . GLN A 1 32 ? -16.591 16.891 -12.788 1.00 46.35 ? 100 GLN A NE2 1 ATOM 252 N N . ARG A 1 33 ? -18.348 21.841 -13.613 1.00 43.29 ? 101 ARG A N 1 ATOM 253 C CA . ARG A 1 33 ? -17.279 22.737 -14.082 1.00 48.05 ? 101 ARG A CA 1 ATOM 254 C C . ARG A 1 33 ? -16.629 23.441 -12.892 1.00 43.83 ? 101 ARG A C 1 ATOM 255 O O . ARG A 1 33 ? -15.418 23.406 -12.725 1.00 45.48 ? 101 ARG A O 1 ATOM 256 C CB . ARG A 1 33 ? -17.814 23.783 -15.042 1.00 48.21 ? 101 ARG A CB 1 ATOM 257 C CG . ARG A 1 33 ? -17.628 23.479 -16.513 1.00 60.23 ? 101 ARG A CG 1 ATOM 258 C CD . ARG A 1 33 ? -17.881 24.724 -17.354 1.00 64.34 ? 101 ARG A CD 1 ATOM 259 N NE . ARG A 1 33 ? -19.307 25.064 -17.446 1.00 68.26 ? 101 ARG A NE 1 ATOM 260 C CZ . ARG A 1 33 ? -20.200 24.403 -18.186 1.00 70.29 ? 101 ARG A CZ 1 ATOM 261 N NH1 . ARG A 1 33 ? -19.835 23.344 -18.898 1.00 68.31 ? 101 ARG A NH1 1 ATOM 262 N NH2 . ARG A 1 33 ? -21.479 24.787 -18.209 1.00 73.44 ? 101 ARG A NH2 1 ATOM 263 N N . PHE A 1 34 ? -17.433 24.076 -12.051 1.00 41.69 ? 102 PHE A N 1 ATOM 264 C CA . PHE A 1 34 ? -16.875 24.665 -10.832 1.00 38.06 ? 102 PHE A CA 1 ATOM 265 C C . PHE A 1 34 ? -16.029 23.705 -10.004 1.00 40.78 ? 102 PHE A C 1 ATOM 266 O O . PHE A 1 34 ? -14.930 24.068 -9.558 1.00 39.55 ? 102 PHE A O 1 ATOM 267 C CB . PHE A 1 34 ? -17.989 25.245 -9.964 1.00 41.03 ? 102 PHE A CB 1 ATOM 268 C CG . PHE A 1 34 ? -17.492 25.808 -8.674 1.00 43.28 ? 102 PHE A CG 1 ATOM 269 C CD1 . PHE A 1 34 ? -17.176 24.968 -7.613 1.00 40.88 ? 102 PHE A CD1 1 ATOM 270 C CD2 . PHE A 1 34 ? -17.272 27.162 -8.540 1.00 47.86 ? 102 PHE A CD2 1 ATOM 271 C CE1 . PHE A 1 34 ? -16.716 25.481 -6.429 1.00 48.32 ? 102 PHE A CE1 1 ATOM 272 C CE2 . PHE A 1 34 ? -16.793 27.683 -7.346 1.00 44.77 ? 102 PHE A CE2 1 ATOM 273 C CZ . PHE A 1 34 ? -16.535 26.852 -6.293 1.00 46.82 ? 102 PHE A CZ 1 ATOM 274 N N . CYS A 1 35 ? -16.512 22.476 -9.727 1.00 37.17 ? 103 CYS A N 1 ATOM 275 C CA . CYS A 1 35 ? -15.697 21.554 -8.942 1.00 33.78 ? 103 CYS A CA 1 ATOM 276 C C . CYS A 1 35 ? -14.421 21.147 -9.702 1.00 40.69 ? 103 CYS A C 1 ATOM 277 O O . CYS A 1 35 ? -13.334 20.968 -9.091 1.00 39.58 ? 103 CYS A O 1 ATOM 278 C CB . CYS A 1 35 ? -16.463 20.269 -8.568 1.00 33.35 ? 103 CYS A CB 1 ATOM 279 S SG . CYS A 1 35 ? -17.945 20.558 -7.539 1.00 34.57 ? 103 CYS A SG 1 ATOM 280 N N . ASP A 1 36 ? -14.554 20.945 -11.018 1.00 40.32 ? 104 ASP A N 1 ATOM 281 C CA . ASP A 1 36 ? -13.373 20.587 -11.851 1.00 46.61 ? 104 ASP A CA 1 ATOM 282 C C . ASP A 1 36 ? -12.158 21.530 -11.674 1.00 43.03 ? 104 ASP A C 1 ATOM 283 O O . ASP A 1 36 ? -11.009 21.096 -11.674 1.00 45.92 ? 104 ASP A O 1 ATOM 284 C CB . ASP A 1 36 ? -13.767 20.575 -13.328 1.00 50.46 ? 104 ASP A CB 1 ATOM 285 C CG . ASP A 1 36 ? -14.411 19.313 -13.726 1.00 57.72 ? 104 ASP A CG 1 ATOM 286 O OD1 . ASP A 1 36 ? -14.188 18.307 -13.014 1.00 62.35 ? 104 ASP A OD1 1 ATOM 287 O OD2 . ASP A 1 36 ? -15.136 19.320 -14.755 1.00 68.86 ? 104 ASP A OD2 1 ATOM 288 N N . SER A 1 37 ? -12.419 22.812 -11.566 1.00 42.67 ? 105 SER A N 1 ATOM 289 C CA . SER A 1 37 ? -11.376 23.779 -11.122 1.00 51.26 ? 105 SER A CA 1 ATOM 290 C C . SER A 1 37 ? -10.524 23.420 -9.873 1.00 57.43 ? 105 SER A C 1 ATOM 291 O O . SER A 1 37 ? -9.342 23.822 -9.788 1.00 56.44 ? 105 SER A O 1 ATOM 292 C CB . SER A 1 37 ? -12.058 25.037 -10.709 1.00 52.01 ? 105 SER A CB 1 ATOM 293 O OG . SER A 1 37 ? -12.500 24.743 -9.396 1.00 54.83 ? 105 SER A OG 1 ATOM 294 N N . GLN A 1 38 ? -11.131 22.763 -8.867 1.00 47.14 ? 106 GLN A N 1 ATOM 295 C CA . GLN A 1 38 ? -10.479 22.437 -7.590 1.00 38.66 ? 106 GLN A CA 1 ATOM 296 C C . GLN A 1 38 ? -9.845 21.076 -7.733 1.00 53.15 ? 106 GLN A C 1 ATOM 297 O O . GLN A 1 38 ? -9.510 20.396 -6.736 1.00 57.05 ? 106 GLN A O 1 ATOM 298 C CB . GLN A 1 38 ? -11.480 22.378 -6.465 1.00 46.62 ? 106 GLN A CB 1 ATOM 299 C CG . GLN A 1 38 ? -12.283 23.670 -6.272 1.00 45.93 ? 106 GLN A CG 1 ATOM 300 C CD . GLN A 1 38 ? -11.379 24.700 -5.630 1.00 56.85 ? 106 GLN A CD 1 ATOM 301 O OE1 . GLN A 1 38 ? -10.343 24.323 -5.021 1.00 38.12 ? 106 GLN A OE1 1 ATOM 302 N NE2 . GLN A 1 38 ? -11.732 25.995 -5.771 1.00 53.01 ? 106 GLN A NE2 1 ATOM 303 N N . ASP A 1 39 ? -9.664 20.673 -8.980 1.00 47.92 ? 107 ASP A N 1 ATOM 304 C CA . ASP A 1 39 ? -9.287 19.291 -9.271 1.00 56.33 ? 107 ASP A CA 1 ATOM 305 C C . ASP A 1 39 ? -10.106 18.417 -8.344 1.00 49.98 ? 107 ASP A C 1 ATOM 306 O O . ASP A 1 39 ? -9.605 17.446 -7.768 1.00 49.59 ? 107 ASP A O 1 ATOM 307 C CB . ASP A 1 39 ? -7.746 19.052 -9.179 1.00 57.32 ? 107 ASP A CB 1 ATOM 308 C CG . ASP A 1 39 ? -7.039 20.080 -8.322 1.00 65.54 ? 107 ASP A CG 1 ATOM 309 O OD1 . ASP A 1 39 ? -7.371 21.290 -8.469 1.00 73.14 ? 107 ASP A OD1 1 ATOM 310 O OD2 . ASP A 1 39 ? -6.144 19.708 -7.509 1.00 60.33 ? 107 ASP A OD2 1 ATOM 311 N N . ALA A 1 40 ? -11.402 18.755 -8.255 1.00 48.24 ? 108 ALA A N 1 ATOM 312 C CA . ALA A 1 40 ? -12.365 17.956 -7.512 1.00 40.18 ? 108 ALA A CA 1 ATOM 313 C C . ALA A 1 40 ? -13.546 17.607 -8.439 1.00 37.77 ? 108 ALA A C 1 ATOM 314 O O . ALA A 1 40 ? -13.530 17.874 -9.665 1.00 39.21 ? 108 ALA A O 1 ATOM 315 C CB . ALA A 1 40 ? -12.868 18.743 -6.294 1.00 41.78 ? 108 ALA A CB 1 ATOM 316 N N . ASP A 1 41 ? -14.581 17.038 -7.837 1.00 35.99 ? 109 ASP A N 1 ATOM 317 C CA . ASP A 1 41 ? -15.761 16.549 -8.564 1.00 38.04 ? 109 ASP A CA 1 ATOM 318 C C . ASP A 1 41 ? -17.007 16.888 -7.758 1.00 29.77 ? 109 ASP A C 1 ATOM 319 O O . ASP A 1 41 ? -16.934 17.012 -6.523 1.00 27.73 ? 109 ASP A O 1 ATOM 320 C CB . ASP A 1 41 ? -15.710 15.026 -8.647 1.00 40.66 ? 109 ASP A CB 1 ATOM 321 C CG . ASP A 1 41 ? -14.731 14.529 -9.681 1.00 52.42 ? 109 ASP A CG 1 ATOM 322 O OD1 . ASP A 1 41 ? -14.750 15.006 -10.849 1.00 54.52 ? 109 ASP A OD1 1 ATOM 323 O OD2 . ASP A 1 41 ? -13.930 13.660 -9.294 1.00 52.88 ? 109 ASP A OD2 1 ATOM 324 N N . LEU A 1 42 ? -18.141 16.967 -8.444 1.00 30.20 ? 110 LEU A N 1 ATOM 325 C CA . LEU A 1 42 ? -19.449 16.981 -7.719 1.00 28.75 ? 110 LEU A CA 1 ATOM 326 C C . LEU A 1 42 ? -19.409 15.745 -6.886 1.00 27.05 ? 110 LEU A C 1 ATOM 327 O O . LEU A 1 42 ? -18.876 14.713 -7.341 1.00 30.47 ? 110 LEU A O 1 ATOM 328 C CB . LEU A 1 42 ? -20.611 16.917 -8.698 1.00 27.97 ? 110 LEU A CB 1 ATOM 329 C CG . LEU A 1 42 ? -21.199 18.212 -9.189 1.00 29.65 ? 110 LEU A CG 1 ATOM 330 C CD1 . LEU A 1 42 ? -22.247 17.915 -10.246 1.00 29.28 ? 110 LEU A CD1 1 ATOM 331 C CD2 . LEU A 1 42 ? -21.763 18.995 -8.040 1.00 29.06 ? 110 LEU A CD2 1 ATOM 332 N N . ALA A 1 43 ? -19.896 15.844 -5.652 1.00 29.50 ? 111 ALA A N 1 ATOM 333 C CA . ALA A 1 43 ? -19.673 14.843 -4.631 1.00 31.29 ? 111 ALA A CA 1 ATOM 334 C C . ALA A 1 43 ? -19.926 13.388 -5.057 1.00 31.20 ? 111 ALA A C 1 ATOM 335 O O . ALA A 1 43 ? -21.012 13.019 -5.536 1.00 27.52 ? 111 ALA A O 1 ATOM 336 C CB . ALA A 1 43 ? -20.523 15.177 -3.389 1.00 34.61 ? 111 ALA A CB 1 ATOM 337 N N . GLN A 1 44 ? -18.915 12.556 -4.838 1.00 34.18 ? 112 GLN A N 1 ATOM 338 C CA . GLN A 1 44 ? -18.972 11.139 -5.097 1.00 33.17 ? 112 GLN A CA 1 ATOM 339 C C . GLN A 1 44 ? -19.136 10.516 -3.738 1.00 35.03 ? 112 GLN A C 1 ATOM 340 O O . GLN A 1 44 ? -18.194 10.529 -2.935 1.00 44.73 ? 112 GLN A O 1 ATOM 341 C CB . GLN A 1 44 ? -17.621 10.675 -5.627 1.00 39.74 ? 112 GLN A CB 1 ATOM 342 C CG . GLN A 1 44 ? -17.182 11.332 -6.912 1.00 43.11 ? 112 GLN A CG 1 ATOM 343 C CD . GLN A 1 44 ? -18.131 11.030 -8.041 1.00 48.05 ? 112 GLN A CD 1 ATOM 344 O OE1 . GLN A 1 44 ? -18.142 9.924 -8.563 1.00 53.65 ? 112 GLN A OE1 1 ATOM 345 N NE2 . GLN A 1 44 ? -18.948 12.026 -8.427 1.00 51.26 ? 112 GLN A NE2 1 ATOM 346 N N . VAL A 1 45 ? -20.300 9.963 -3.468 1.00 27.51 ? 113 VAL A N 1 ATOM 347 C CA . VAL A 1 45 ? -20.592 9.455 -2.171 1.00 28.80 ? 113 VAL A CA 1 ATOM 348 C C . VAL A 1 45 ? -20.155 7.983 -2.177 1.00 34.32 ? 113 VAL A C 1 ATOM 349 O O . VAL A 1 45 ? -20.765 7.149 -2.853 1.00 33.53 ? 113 VAL A O 1 ATOM 350 C CB . VAL A 1 45 ? -22.098 9.598 -1.883 1.00 34.30 ? 113 VAL A CB 1 ATOM 351 C CG1 . VAL A 1 45 ? -22.339 9.362 -0.404 1.00 37.72 ? 113 VAL A CG1 1 ATOM 352 C CG2 . VAL A 1 45 ? -22.561 11.011 -2.227 1.00 33.10 ? 113 VAL A CG2 1 ATOM 353 N N . GLU A 1 46 ? -19.101 7.678 -1.432 1.00 32.27 ? 114 GLU A N 1 ATOM 354 C CA . GLU A 1 46 ? -18.529 6.331 -1.459 1.00 33.85 ? 114 GLU A CA 1 ATOM 355 C C . GLU A 1 46 ? -19.134 5.379 -0.490 1.00 33.99 ? 114 GLU A C 1 ATOM 356 O O . GLU A 1 46 ? -18.998 4.163 -0.684 1.00 36.96 ? 114 GLU A O 1 ATOM 357 C CB . GLU A 1 46 ? -17.008 6.398 -1.222 1.00 35.86 ? 114 GLU A CB 1 ATOM 358 C CG . GLU A 1 46 ? -16.344 7.271 -2.253 1.00 41.97 ? 114 GLU A CG 1 ATOM 359 C CD . GLU A 1 46 ? -14.824 7.260 -2.159 1.00 51.97 ? 114 GLU A CD 1 ATOM 360 O OE1 . GLU A 1 46 ? -14.262 6.880 -1.104 1.00 56.37 ? 114 GLU A OE1 1 ATOM 361 O OE2 . GLU A 1 46 ? -14.199 7.643 -3.166 1.00 59.62 ? 114 GLU A OE2 1 ATOM 362 N N . SER A 1 47 ? -19.746 5.909 0.572 1.00 32.39 ? 115 SER A N 1 ATOM 363 C CA . SER A 1 47 ? -20.305 5.117 1.629 1.00 29.19 ? 115 SER A CA 1 ATOM 364 C C . SER A 1 47 ? -21.606 5.711 2.183 1.00 30.71 ? 115 SER A C 1 ATOM 365 O O . SER A 1 47 ? -21.950 6.871 1.956 1.00 30.14 ? 115 SER A O 1 ATOM 366 C CB . SER A 1 47 ? -19.315 4.940 2.762 1.00 31.09 ? 115 SER A CB 1 ATOM 367 O OG . SER A 1 47 ? -19.186 6.146 3.519 1.00 31.37 ? 115 SER A OG 1 ATOM 368 N N . PHE A 1 48 ? -22.338 4.895 2.908 1.00 30.50 ? 116 PHE A N 1 ATOM 369 C CA . PHE A 1 48 ? -23.552 5.332 3.558 1.00 33.02 ? 116 PHE A CA 1 ATOM 370 C C . PHE A 1 48 ? -23.251 6.301 4.651 1.00 31.92 ? 116 PHE A C 1 ATOM 371 O O . PHE A 1 48 ? -23.993 7.242 4.853 1.00 31.14 ? 116 PHE A O 1 ATOM 372 C CB . PHE A 1 48 ? -24.361 4.134 4.072 1.00 30.31 ? 116 PHE A CB 1 ATOM 373 C CG . PHE A 1 48 ? -24.987 3.349 2.991 1.00 28.70 ? 116 PHE A CG 1 ATOM 374 C CD1 . PHE A 1 48 ? -26.145 3.792 2.363 1.00 29.05 ? 116 PHE A CD1 1 ATOM 375 C CD2 . PHE A 1 48 ? -24.382 2.192 2.504 1.00 31.90 ? 116 PHE A CD2 1 ATOM 376 C CE1 . PHE A 1 48 ? -26.716 3.083 1.341 1.00 27.18 ? 116 PHE A CE1 1 ATOM 377 C CE2 . PHE A 1 48 ? -24.954 1.475 1.490 1.00 25.95 ? 116 PHE A CE2 1 ATOM 378 C CZ . PHE A 1 48 ? -26.131 1.902 0.916 1.00 30.97 ? 116 PHE A CZ 1 ATOM 379 N N . GLN A 1 49 ? -22.141 6.114 5.349 1.00 30.70 ? 117 GLN A N 1 ATOM 380 C CA . GLN A 1 49 ? -21.778 7.002 6.400 1.00 33.52 ? 117 GLN A CA 1 ATOM 381 C C . GLN A 1 49 ? -21.514 8.424 5.844 1.00 30.20 ? 117 GLN A C 1 ATOM 382 O O . GLN A 1 49 ? -21.896 9.434 6.476 1.00 29.98 ? 117 GLN A O 1 ATOM 383 C CB . GLN A 1 49 ? -20.503 6.487 7.056 1.00 42.86 ? 117 GLN A CB 1 ATOM 384 C CG . GLN A 1 49 ? -20.453 6.550 8.543 1.00 50.16 ? 117 GLN A CG 1 ATOM 385 C CD . GLN A 1 49 ? -19.083 6.086 9.051 1.00 57.71 ? 117 GLN A CD 1 ATOM 386 O OE1 . GLN A 1 49 ? -18.241 5.562 8.292 1.00 60.72 ? 117 GLN A OE1 1 ATOM 387 N NE2 . GLN A 1 49 ? -18.851 6.286 10.327 1.00 58.78 ? 117 GLN A NE2 1 ATOM 388 N N . GLU A 1 50 ? -20.837 8.484 4.695 1.00 31.39 ? 118 GLU A N 1 ATOM 389 C CA . GLU A 1 50 ? -20.608 9.732 3.997 1.00 30.46 ? 118 GLU A CA 1 ATOM 390 C C . GLU A 1 50 ? -21.948 10.365 3.573 1.00 31.21 ? 118 GLU A C 1 ATOM 391 O O . GLU A 1 50 ? -22.094 11.580 3.625 1.00 25.65 ? 118 GLU A O 1 ATOM 392 C CB . GLU A 1 50 ? -19.798 9.500 2.739 1.00 36.03 ? 118 GLU A CB 1 ATOM 393 C CG . GLU A 1 50 ? -18.496 10.204 2.633 1.00 47.69 ? 118 GLU A CG 1 ATOM 394 C CD . GLU A 1 50 ? -17.591 9.606 1.555 1.00 51.23 ? 118 GLU A CD 1 ATOM 395 O OE1 . GLU A 1 50 ? -18.009 9.615 0.394 1.00 41.65 ? 118 GLU A OE1 1 ATOM 396 O OE2 . GLU A 1 50 ? -16.445 9.163 1.866 1.00 60.65 ? 118 GLU A OE2 1 ATOM 397 N N . LEU A 1 51 ? -22.857 9.581 3.025 1.00 29.37 ? 119 LEU A N 1 ATOM 398 C CA . LEU A 1 51 ? -24.190 10.133 2.680 1.00 28.01 ? 119 LEU A CA 1 ATOM 399 C C . LEU A 1 51 ? -24.830 10.739 3.910 1.00 29.21 ? 119 LEU A C 1 ATOM 400 O O . LEU A 1 51 ? -25.330 11.873 3.873 1.00 27.10 ? 119 LEU A O 1 ATOM 401 C CB . LEU A 1 51 ? -25.112 9.058 2.102 1.00 32.23 ? 119 LEU A CB 1 ATOM 402 C CG . LEU A 1 51 ? -26.565 9.407 1.776 1.00 32.65 ? 119 LEU A CG 1 ATOM 403 C CD1 . LEU A 1 51 ? -26.594 10.445 0.663 1.00 34.22 ? 119 LEU A CD1 1 ATOM 404 C CD2 . LEU A 1 51 ? -27.353 8.159 1.375 1.00 38.31 ? 119 LEU A CD2 1 ATOM 405 N N . ASN A 1 52 ? -24.868 9.999 5.005 1.00 27.03 ? 120 ASN A N 1 ATOM 406 C CA . ASN A 1 52 ? -25.447 10.524 6.226 1.00 29.32 ? 120 ASN A CA 1 ATOM 407 C C . ASN A 1 52 ? -24.821 11.820 6.706 1.00 31.36 ? 120 ASN A C 1 ATOM 408 O O . ASN A 1 52 ? -25.530 12.696 7.204 1.00 28.86 ? 120 ASN A O 1 ATOM 409 C CB . ASN A 1 52 ? -25.386 9.507 7.339 1.00 31.08 ? 120 ASN A CB 1 ATOM 410 C CG . ASN A 1 52 ? -26.332 8.339 7.123 1.00 39.35 ? 120 ASN A CG 1 ATOM 411 O OD1 . ASN A 1 52 ? -27.290 8.415 6.348 1.00 42.38 ? 120 ASN A OD1 1 ATOM 412 N ND2 . ASN A 1 52 ? -26.052 7.250 7.789 1.00 49.26 ? 120 ASN A ND2 1 ATOM 413 N N . PHE A 1 53 ? -23.486 11.880 6.644 1.00 31.00 ? 121 PHE A N 1 ATOM 414 C CA . PHE A 1 53 ? -22.766 13.100 6.915 1.00 30.28 ? 121 PHE A CA 1 ATOM 415 C C . PHE A 1 53 ? -23.242 14.280 6.057 1.00 25.81 ? 121 PHE A C 1 ATOM 416 O O . PHE A 1 53 ? -23.504 15.341 6.590 1.00 30.39 ? 121 PHE A O 1 ATOM 417 C CB . PHE A 1 53 ? -21.245 12.915 6.744 1.00 29.15 ? 121 PHE A CB 1 ATOM 418 C CG . PHE A 1 53 ? -20.493 14.198 6.817 1.00 28.43 ? 121 PHE A CG 1 ATOM 419 C CD1 . PHE A 1 53 ? -20.177 14.735 8.038 1.00 33.99 ? 121 PHE A CD1 1 ATOM 420 C CD2 . PHE A 1 53 ? -20.143 14.867 5.669 1.00 33.86 ? 121 PHE A CD2 1 ATOM 421 C CE1 . PHE A 1 53 ? -19.495 15.947 8.110 1.00 38.31 ? 121 PHE A CE1 1 ATOM 422 C CE2 . PHE A 1 53 ? -19.475 16.079 5.726 1.00 34.42 ? 121 PHE A CE2 1 ATOM 423 C CZ . PHE A 1 53 ? -19.184 16.622 6.944 1.00 34.88 ? 121 PHE A CZ 1 ATOM 424 N N . LEU A 1 54 ? -23.341 14.113 4.743 1.00 27.82 ? 122 LEU A N 1 ATOM 425 C CA . LEU A 1 54 ? -23.760 15.213 3.889 1.00 27.76 ? 122 LEU A CA 1 ATOM 426 C C . LEU A 1 54 ? -25.180 15.643 4.162 1.00 29.36 ? 122 LEU A C 1 ATOM 427 O O . LEU A 1 54 ? -25.504 16.881 4.141 1.00 28.40 ? 122 LEU A O 1 ATOM 428 C CB . LEU A 1 54 ? -23.642 14.796 2.432 1.00 26.94 ? 122 LEU A CB 1 ATOM 429 C CG . LEU A 1 54 ? -22.253 14.444 1.955 1.00 27.67 ? 122 LEU A CG 1 ATOM 430 C CD1 . LEU A 1 54 ? -22.296 13.986 0.533 1.00 25.73 ? 122 LEU A CD1 1 ATOM 431 C CD2 . LEU A 1 54 ? -21.292 15.614 2.141 1.00 31.68 ? 122 LEU A CD2 1 ATOM 432 N N . LEU A 1 55 ? -26.046 14.659 4.423 1.00 28.12 ? 123 LEU A N 1 ATOM 433 C CA . LEU A 1 55 ? -27.439 14.960 4.823 1.00 29.28 ? 123 LEU A CA 1 ATOM 434 C C . LEU A 1 55 ? -27.525 15.763 6.114 1.00 34.68 ? 123 LEU A C 1 ATOM 435 O O . LEU A 1 55 ? -28.390 16.621 6.242 1.00 37.76 ? 123 LEU A O 1 ATOM 436 C CB . LEU A 1 55 ? -28.295 13.676 4.957 1.00 27.27 ? 123 LEU A CB 1 ATOM 437 C CG . LEU A 1 55 ? -28.543 12.958 3.640 1.00 27.22 ? 123 LEU A CG 1 ATOM 438 C CD1 . LEU A 1 55 ? -29.245 11.645 3.918 1.00 34.30 ? 123 LEU A CD1 1 ATOM 439 C CD2 . LEU A 1 55 ? -29.309 13.803 2.636 1.00 30.83 ? 123 LEU A CD2 1 ATOM 440 N N . ARG A 1 56 ? -26.643 15.500 7.064 1.00 33.78 ? 124 ARG A N 1 ATOM 441 C CA . ARG A 1 56 ? -26.672 16.187 8.353 1.00 38.23 ? 124 ARG A CA 1 ATOM 442 C C . ARG A 1 56 ? -26.069 17.590 8.281 1.00 41.58 ? 124 ARG A C 1 ATOM 443 O O . ARG A 1 56 ? -26.489 18.518 8.997 1.00 35.20 ? 124 ARG A O 1 ATOM 444 C CB . ARG A 1 56 ? -25.905 15.389 9.406 1.00 49.10 ? 124 ARG A CB 1 ATOM 445 C CG . ARG A 1 56 ? -25.798 16.057 10.773 1.00 60.47 ? 124 ARG A CG 1 ATOM 446 C CD . ARG A 1 56 ? -27.159 16.157 11.462 1.00 70.23 ? 124 ARG A CD 1 ATOM 447 N NE . ARG A 1 56 ? -27.551 14.896 12.107 1.00 76.41 ? 124 ARG A NE 1 ATOM 448 C CZ . ARG A 1 56 ? -28.641 14.734 12.854 1.00 79.40 ? 124 ARG A CZ 1 ATOM 449 N NH1 . ARG A 1 56 ? -28.895 13.551 13.398 1.00 85.65 ? 124 ARG A NH1 1 ATOM 450 N NH2 . ARG A 1 56 ? -29.479 15.744 13.066 1.00 82.72 ? 124 ARG A NH2 1 ATOM 451 N N . TYR A 1 57 ? -25.065 17.742 7.435 1.00 36.82 ? 125 TYR A N 1 ATOM 452 C CA . TYR A 1 57 ? -24.349 18.968 7.387 1.00 37.02 ? 125 TYR A CA 1 ATOM 453 C C . TYR A 1 57 ? -24.967 19.967 6.439 1.00 39.23 ? 125 TYR A C 1 ATOM 454 O O . TYR A 1 57 ? -24.824 21.141 6.683 1.00 43.72 ? 125 TYR A O 1 ATOM 455 C CB . TYR A 1 57 ? -22.920 18.704 7.001 1.00 39.38 ? 125 TYR A CB 1 ATOM 456 C CG . TYR A 1 57 ? -22.046 19.874 7.203 1.00 41.32 ? 125 TYR A CG 1 ATOM 457 C CD1 . TYR A 1 57 ? -21.518 20.178 8.454 1.00 47.17 ? 125 TYR A CD1 1 ATOM 458 C CD2 . TYR A 1 57 ? -21.761 20.730 6.141 1.00 46.57 ? 125 TYR A CD2 1 ATOM 459 C CE1 . TYR A 1 57 ? -20.697 21.298 8.625 1.00 49.49 ? 125 TYR A CE1 1 ATOM 460 C CE2 . TYR A 1 57 ? -20.956 21.848 6.309 1.00 51.72 ? 125 TYR A CE2 1 ATOM 461 C CZ . TYR A 1 57 ? -20.420 22.118 7.549 1.00 53.05 ? 125 TYR A CZ 1 ATOM 462 O OH . TYR A 1 57 ? -19.625 23.243 7.696 1.00 69.95 ? 125 TYR A OH 1 ATOM 463 N N . LYS A 1 58 ? -25.647 19.513 5.383 1.00 31.32 ? 126 LYS A N 1 ATOM 464 C CA A LYS A 1 58 ? -25.993 20.390 4.242 0.50 33.53 ? 126 LYS A CA 1 ATOM 465 C CA B LYS A 1 58 ? -26.153 20.366 4.393 0.50 32.14 ? 126 LYS A CA 1 ATOM 466 C C A LYS A 1 58 ? -26.876 21.645 4.314 0.50 32.33 ? 126 LYS A C 1 ATOM 467 C C B LYS A 1 58 ? -27.267 21.096 5.161 0.50 29.94 ? 126 LYS A C 1 ATOM 468 O O A LYS A 1 58 ? -26.902 22.414 3.321 0.50 31.58 ? 126 LYS A O 1 ATOM 469 O O B LYS A 1 58 ? -27.785 20.676 6.237 0.50 28.82 ? 126 LYS A O 1 ATOM 470 C CB . LYS A 1 58 ? -26.595 19.591 3.090 1.00 33.71 ? 126 LYS A CB 1 ATOM 471 C CG . LYS A 1 58 ? -27.925 18.947 3.235 1.00 34.66 ? 126 LYS A CG 1 ATOM 472 C CD . LYS A 1 58 ? -28.442 18.505 1.854 1.00 36.20 ? 126 LYS A CD 1 ATOM 473 C CE . LYS A 1 58 ? -29.919 18.360 1.878 1.00 36.40 ? 126 LYS A CE 1 ATOM 474 N NZ . LYS A 1 58 ? -30.747 19.545 2.223 1.00 35.34 ? 126 LYS A NZ 1 ATOM 475 N N A GLY A 1 59 ? -27.630 21.820 5.388 0.50 30.91 ? 127 GLY A N 1 ATOM 476 N N B GLY A 1 59 ? -27.591 22.261 4.682 0.50 27.71 ? 127 GLY A N 1 ATOM 477 C CA A GLY A 1 59 ? -28.649 22.867 5.442 0.50 31.53 ? 127 GLY A CA 1 ATOM 478 C CA B GLY A 1 59 ? -28.636 22.965 5.322 0.50 30.10 ? 127 GLY A CA 1 ATOM 479 C C . GLY A 1 59 ? -29.919 22.579 4.627 1.00 30.20 ? 127 GLY A C 1 ATOM 480 O O . GLY A 1 59 ? -30.003 21.598 3.935 1.00 30.99 ? 127 GLY A O 1 ATOM 481 N N . PRO A 1 60 ? -30.895 23.453 4.701 1.00 30.13 ? 128 PRO A N 1 ATOM 482 C CA . PRO A 1 60 ? -32.221 23.263 4.179 1.00 31.91 ? 128 PRO A CA 1 ATOM 483 C C . PRO A 1 60 ? -32.421 23.555 2.697 1.00 31.54 ? 128 PRO A C 1 ATOM 484 O O . PRO A 1 60 ? -33.530 23.867 2.298 1.00 36.52 ? 128 PRO A O 1 ATOM 485 C CB . PRO A 1 60 ? -33.015 24.240 5.029 1.00 31.86 ? 128 PRO A CB 1 ATOM 486 C CG . PRO A 1 60 ? -32.076 25.367 5.256 1.00 31.73 ? 128 PRO A CG 1 ATOM 487 C CD . PRO A 1 60 ? -30.768 24.721 5.458 1.00 32.78 ? 128 PRO A CD 1 ATOM 488 N N . SER A 1 61 ? -31.364 23.479 1.895 1.00 32.52 ? 129 SER A N 1 ATOM 489 C CA . SER A 1 61 ? -31.405 23.667 0.437 1.00 30.01 ? 129 SER A CA 1 ATOM 490 C C . SER A 1 61 ? -31.013 22.385 -0.281 1.00 28.90 ? 129 SER A C 1 ATOM 491 O O . SER A 1 61 ? -30.233 21.590 0.235 1.00 25.08 ? 129 SER A O 1 ATOM 492 C CB . SER A 1 61 ? -30.354 24.701 0.022 1.00 30.42 ? 129 SER A CB 1 ATOM 493 O OG . SER A 1 61 ? -30.705 25.985 0.474 1.00 43.09 ? 129 SER A OG 1 ATOM 494 N N . ASP A 1 62 ? -31.546 22.193 -1.469 1.00 27.13 ? 130 ASP A N 1 ATOM 495 C CA . ASP A 1 62 ? -31.164 21.081 -2.285 1.00 28.42 ? 130 ASP A CA 1 ATOM 496 C C . ASP A 1 62 ? -29.710 21.240 -2.751 1.00 28.81 ? 130 ASP A C 1 ATOM 497 O O . ASP A 1 62 ? -29.282 22.354 -3.061 1.00 28.22 ? 130 ASP A O 1 ATOM 498 C CB . ASP A 1 62 ? -31.993 21.061 -3.513 1.00 26.55 ? 130 ASP A CB 1 ATOM 499 C CG . ASP A 1 62 ? -33.427 20.736 -3.282 1.00 31.73 ? 130 ASP A CG 1 ATOM 500 O OD1 . ASP A 1 62 ? -33.889 20.274 -2.198 1.00 28.72 ? 130 ASP A OD1 1 ATOM 501 O OD2 . ASP A 1 62 ? -34.132 20.939 -4.300 1.00 31.03 ? 130 ASP A OD2 1 ATOM 502 N N . HIS A 1 63 ? -28.948 20.141 -2.814 1.00 26.11 ? 131 HIS A N 1 ATOM 503 C CA . HIS A 1 63 ? -27.542 20.210 -3.282 1.00 22.82 ? 131 HIS A CA 1 ATOM 504 C C . HIS A 1 63 ? -27.264 19.153 -4.264 1.00 24.41 ? 131 HIS A C 1 ATOM 505 O O . HIS A 1 63 ? -27.391 17.967 -3.920 1.00 26.56 ? 131 HIS A O 1 ATOM 506 C CB . HIS A 1 63 ? -26.564 20.019 -2.134 1.00 25.93 ? 131 HIS A CB 1 ATOM 507 C CG . HIS A 1 63 ? -26.442 21.186 -1.215 1.00 26.22 ? 131 HIS A CG 1 ATOM 508 N ND1 . HIS A 1 63 ? -27.442 21.559 -0.335 1.00 26.81 ? 131 HIS A ND1 1 ATOM 509 C CD2 . HIS A 1 63 ? -25.421 22.046 -1.010 1.00 23.42 ? 131 HIS A CD2 1 ATOM 510 C CE1 . HIS A 1 63 ? -27.059 22.639 0.313 1.00 27.12 ? 131 HIS A CE1 1 ATOM 511 N NE2 . HIS A 1 63 ? -25.815 22.910 -0.015 1.00 25.26 ? 131 HIS A NE2 1 ATOM 512 N N . TRP A 1 64 ? -26.856 19.543 -5.480 1.00 24.51 ? 132 TRP A N 1 ATOM 513 C CA . TRP A 1 64 ? -26.338 18.624 -6.487 1.00 24.48 ? 132 TRP A CA 1 ATOM 514 C C . TRP A 1 64 ? -25.214 17.727 -5.942 1.00 24.96 ? 132 TRP A C 1 ATOM 515 O O . TRP A 1 64 ? -24.308 18.200 -5.207 1.00 25.95 ? 132 TRP A O 1 ATOM 516 C CB . TRP A 1 64 ? -25.791 19.387 -7.693 1.00 27.18 ? 132 TRP A CB 1 ATOM 517 C CG . TRP A 1 64 ? -26.771 20.096 -8.567 1.00 25.90 ? 132 TRP A CG 1 ATOM 518 C CD1 . TRP A 1 64 ? -26.651 21.379 -9.019 1.00 27.15 ? 132 TRP A CD1 1 ATOM 519 C CD2 . TRP A 1 64 ? -27.934 19.549 -9.242 1.00 25.35 ? 132 TRP A CD2 1 ATOM 520 N NE1 . TRP A 1 64 ? -27.704 21.700 -9.833 1.00 28.80 ? 132 TRP A NE1 1 ATOM 521 C CE2 . TRP A 1 64 ? -28.498 20.600 -10.008 1.00 27.08 ? 132 TRP A CE2 1 ATOM 522 C CE3 . TRP A 1 64 ? -28.584 18.305 -9.231 1.00 25.93 ? 132 TRP A CE3 1 ATOM 523 C CZ2 . TRP A 1 64 ? -29.641 20.438 -10.758 1.00 30.16 ? 132 TRP A CZ2 1 ATOM 524 C CZ3 . TRP A 1 64 ? -29.746 18.144 -9.966 1.00 26.47 ? 132 TRP A CZ3 1 ATOM 525 C CH2 . TRP A 1 64 ? -30.256 19.213 -10.755 1.00 28.41 ? 132 TRP A CH2 1 ATOM 526 N N . ILE A 1 65 ? -25.263 16.453 -6.327 1.00 25.95 ? 133 ILE A N 1 ATOM 527 C CA . ILE A 1 65 ? -24.141 15.533 -6.150 1.00 24.33 ? 133 ILE A CA 1 ATOM 528 C C . ILE A 1 65 ? -23.769 14.931 -7.504 1.00 25.54 ? 133 ILE A C 1 ATOM 529 O O . ILE A 1 65 ? -24.451 15.140 -8.542 1.00 26.75 ? 133 ILE A O 1 ATOM 530 C CB . ILE A 1 65 ? -24.409 14.487 -5.073 1.00 25.51 ? 133 ILE A CB 1 ATOM 531 C CG1 . ILE A 1 65 ? -25.647 13.662 -5.440 1.00 25.18 ? 133 ILE A CG1 1 ATOM 532 C CG2 . ILE A 1 65 ? -24.536 15.177 -3.720 1.00 25.20 ? 133 ILE A CG2 1 ATOM 533 C CD1 . ILE A 1 65 ? -25.857 12.408 -4.687 1.00 26.41 ? 133 ILE A CD1 1 ATOM 534 N N . GLY A 1 66 ? -22.661 14.191 -7.518 1.00 25.60 ? 134 GLY A N 1 ATOM 535 C CA . GLY A 1 66 ? -22.105 13.732 -8.760 1.00 27.68 ? 134 GLY A CA 1 ATOM 536 C C . GLY A 1 66 ? -22.693 12.429 -9.232 1.00 29.18 ? 134 GLY A C 1 ATOM 537 O O . GLY A 1 66 ? -21.970 11.512 -9.577 1.00 30.55 ? 134 GLY A O 1 ATOM 538 N N . LEU A 1 67 ? -24.012 12.350 -9.273 1.00 29.50 ? 135 LEU A N 1 ATOM 539 C CA . LEU A 1 67 ? -24.735 11.174 -9.722 1.00 27.71 ? 135 LEU A CA 1 ATOM 540 C C . LEU A 1 67 ? -25.696 11.584 -10.821 1.00 32.01 ? 135 LEU A C 1 ATOM 541 O O . LEU A 1 67 ? -26.448 12.563 -10.658 1.00 26.83 ? 135 LEU A O 1 ATOM 542 C CB . LEU A 1 67 ? -25.471 10.575 -8.527 1.00 29.71 ? 135 LEU A CB 1 ATOM 543 C CG . LEU A 1 67 ? -26.151 9.218 -8.708 1.00 30.65 ? 135 LEU A CG 1 ATOM 544 C CD1 . LEU A 1 67 ? -25.209 8.049 -8.831 1.00 30.48 ? 135 LEU A CD1 1 ATOM 545 C CD2 . LEU A 1 67 ? -26.968 9.042 -7.451 1.00 28.72 ? 135 LEU A CD2 1 ATOM 546 N N . SER A 1 68 ? -25.660 10.881 -11.964 1.00 29.06 ? 136 SER A N 1 ATOM 547 C CA . SER A 1 68 ? -26.522 11.234 -13.098 1.00 34.83 ? 136 SER A CA 1 ATOM 548 C C . SER A 1 68 ? -26.950 10.017 -13.885 1.00 37.67 ? 136 SER A C 1 ATOM 549 O O . SER A 1 68 ? -26.443 8.926 -13.636 1.00 32.11 ? 136 SER A O 1 ATOM 550 C CB . SER A 1 68 ? -25.834 12.188 -14.049 1.00 39.95 ? 136 SER A CB 1 ATOM 551 O OG . SER A 1 68 ? -24.676 11.595 -14.577 1.00 39.99 ? 136 SER A OG 1 ATOM 552 N N . ARG A 1 69 ? -27.907 10.214 -14.805 1.00 37.19 ? 137 ARG A N 1 ATOM 553 C CA . ARG A 1 69 ? -28.554 9.126 -15.534 1.00 42.97 ? 137 ARG A CA 1 ATOM 554 C C . ARG A 1 69 ? -28.943 9.571 -16.934 1.00 43.72 ? 137 ARG A C 1 ATOM 555 O O . ARG A 1 69 ? -29.656 10.572 -17.104 1.00 37.54 ? 137 ARG A O 1 ATOM 556 C CB . ARG A 1 69 ? -29.837 8.718 -14.799 1.00 48.37 ? 137 ARG A CB 1 ATOM 557 C CG . ARG A 1 69 ? -30.358 7.344 -15.142 1.00 51.71 ? 137 ARG A CG 1 ATOM 558 C CD . ARG A 1 69 ? -31.666 7.075 -14.427 1.00 56.39 ? 137 ARG A CD 1 ATOM 559 N NE . ARG A 1 69 ? -32.697 7.965 -14.914 1.00 64.31 ? 137 ARG A NE 1 ATOM 560 C CZ . ARG A 1 69 ? -33.939 8.013 -14.449 1.00 75.04 ? 137 ARG A CZ 1 ATOM 561 N NH1 . ARG A 1 69 ? -34.334 7.205 -13.463 1.00 74.97 ? 137 ARG A NH1 1 ATOM 562 N NH2 . ARG A 1 69 ? -34.792 8.885 -14.981 1.00 80.00 ? 137 ARG A NH2 1 ATOM 563 N N . GLU A 1 70 ? -28.499 8.835 -17.944 1.00 45.16 ? 138 GLU A N 1 ATOM 564 C CA . GLU A 1 70 ? -29.036 9.005 -19.311 1.00 50.95 ? 138 GLU A CA 1 ATOM 565 C C . GLU A 1 70 ? -30.297 8.151 -19.390 1.00 56.20 ? 138 GLU A C 1 ATOM 566 O O . GLU A 1 70 ? -30.443 7.184 -18.635 1.00 48.47 ? 138 GLU A O 1 ATOM 567 C CB . GLU A 1 70 ? -27.991 8.610 -20.344 1.00 57.95 ? 138 GLU A CB 1 ATOM 568 C CG . GLU A 1 70 ? -26.777 9.542 -20.324 1.00 66.51 ? 138 GLU A CG 1 ATOM 569 C CD . GLU A 1 70 ? -25.448 8.880 -20.724 1.00 77.17 ? 138 GLU A CD 1 ATOM 570 O OE1 . GLU A 1 70 ? -24.399 9.554 -20.648 1.00 71.08 ? 138 GLU A OE1 1 ATOM 571 O OE2 . GLU A 1 70 ? -25.433 7.700 -21.133 1.00 79.63 ? 138 GLU A OE2 1 ATOM 572 N N . GLN A 1 71 ? -31.253 8.516 -20.246 1.00 64.56 ? 139 GLN A N 1 ATOM 573 C CA . GLN A 1 71 ? -32.583 7.876 -20.164 1.00 66.20 ? 139 GLN A CA 1 ATOM 574 C C . GLN A 1 71 ? -32.457 6.410 -20.594 1.00 63.65 ? 139 GLN A C 1 ATOM 575 O O . GLN A 1 71 ? -31.544 6.049 -21.331 1.00 60.20 ? 139 GLN A O 1 ATOM 576 C CB . GLN A 1 71 ? -33.667 8.651 -20.947 1.00 72.85 ? 139 GLN A CB 1 ATOM 577 C CG . GLN A 1 71 ? -35.004 8.803 -20.196 1.00 74.23 ? 139 GLN A CG 1 ATOM 578 C CD . GLN A 1 71 ? -35.058 9.968 -19.189 1.00 75.44 ? 139 GLN A CD 1 ATOM 579 O OE1 . GLN A 1 71 ? -34.039 10.562 -18.812 1.00 75.90 ? 139 GLN A OE1 1 ATOM 580 N NE2 . GLN A 1 71 ? -36.267 10.295 -18.746 1.00 72.34 ? 139 GLN A NE2 1 ATOM 581 N N . GLY A 1 72 ? -33.327 5.568 -20.049 1.00 63.36 ? 140 GLY A N 1 ATOM 582 C CA . GLY A 1 72 ? -33.204 4.115 -20.178 1.00 67.32 ? 140 GLY A CA 1 ATOM 583 C C . GLY A 1 72 ? -32.016 3.430 -19.494 1.00 66.02 ? 140 GLY A C 1 ATOM 584 O O . GLY A 1 72 ? -31.911 2.209 -19.558 1.00 69.67 ? 140 GLY A O 1 ATOM 585 N N . GLN A 1 73 ? -31.148 4.193 -18.816 1.00 63.52 ? 141 GLN A N 1 ATOM 586 C CA . GLN A 1 73 ? -29.822 3.718 -18.346 1.00 53.93 ? 141 GLN A CA 1 ATOM 587 C C . GLN A 1 73 ? -29.717 3.862 -16.799 1.00 51.85 ? 141 GLN A C 1 ATOM 588 O O . GLN A 1 73 ? -30.523 4.583 -16.200 1.00 44.22 ? 141 GLN A O 1 ATOM 589 C CB . GLN A 1 73 ? -28.731 4.523 -19.066 1.00 56.25 ? 141 GLN A CB 1 ATOM 590 C CG . GLN A 1 73 ? -27.334 3.983 -18.847 1.00 60.26 ? 141 GLN A CG 1 ATOM 591 C CD . GLN A 1 73 ? -26.277 4.468 -19.806 1.00 67.15 ? 141 GLN A CD 1 ATOM 592 O OE1 . GLN A 1 73 ? -25.887 5.633 -19.776 1.00 75.07 ? 141 GLN A OE1 1 ATOM 593 N NE2 . GLN A 1 73 ? -25.733 3.547 -20.606 1.00 65.22 ? 141 GLN A NE2 1 ATOM 594 N N . PRO A 1 74 ? -28.747 3.183 -16.134 1.00 44.45 ? 142 PRO A N 1 ATOM 595 C CA . PRO A 1 74 ? -28.797 3.323 -14.681 1.00 38.95 ? 142 PRO A CA 1 ATOM 596 C C . PRO A 1 74 ? -28.114 4.603 -14.201 1.00 31.65 ? 142 PRO A C 1 ATOM 597 O O . PRO A 1 74 ? -27.334 5.201 -14.936 1.00 33.09 ? 142 PRO A O 1 ATOM 598 C CB . PRO A 1 74 ? -27.989 2.121 -14.199 1.00 42.12 ? 142 PRO A CB 1 ATOM 599 C CG . PRO A 1 74 ? -26.959 1.969 -15.258 1.00 44.41 ? 142 PRO A CG 1 ATOM 600 C CD . PRO A 1 74 ? -27.765 2.150 -16.516 1.00 47.31 ? 142 PRO A CD 1 ATOM 601 N N . TRP A 1 75 ? -28.346 4.960 -12.947 1.00 31.80 ? 143 TRP A N 1 ATOM 602 C CA . TRP A 1 75 ? -27.566 6.008 -12.292 1.00 30.11 ? 143 TRP A CA 1 ATOM 603 C C . TRP A 1 75 ? -26.065 5.654 -12.196 1.00 30.53 ? 143 TRP A C 1 ATOM 604 O O . TRP A 1 75 ? -25.697 4.527 -11.859 1.00 31.04 ? 143 TRP A O 1 ATOM 605 C CB . TRP A 1 75 ? -28.105 6.193 -10.871 1.00 31.92 ? 143 TRP A CB 1 ATOM 606 C CG . TRP A 1 75 ? -29.517 6.813 -10.809 1.00 30.95 ? 143 TRP A CG 1 ATOM 607 C CD1 . TRP A 1 75 ? -30.672 6.167 -10.556 1.00 33.55 ? 143 TRP A CD1 1 ATOM 608 C CD2 . TRP A 1 75 ? -29.866 8.202 -11.015 1.00 30.23 ? 143 TRP A CD2 1 ATOM 609 N NE1 . TRP A 1 75 ? -31.731 7.062 -10.567 1.00 34.00 ? 143 TRP A NE1 1 ATOM 610 C CE2 . TRP A 1 75 ? -31.263 8.312 -10.860 1.00 29.88 ? 143 TRP A CE2 1 ATOM 611 C CE3 . TRP A 1 75 ? -29.130 9.343 -11.330 1.00 31.75 ? 143 TRP A CE3 1 ATOM 612 C CZ2 . TRP A 1 75 ? -31.953 9.526 -11.011 1.00 34.70 ? 143 TRP A CZ2 1 ATOM 613 C CZ3 . TRP A 1 75 ? -29.802 10.579 -11.437 1.00 36.35 ? 143 TRP A CZ3 1 ATOM 614 C CH2 . TRP A 1 75 ? -31.210 10.652 -11.284 1.00 34.35 ? 143 TRP A CH2 1 ATOM 615 N N . LYS A 1 76 ? -25.217 6.635 -12.422 1.00 27.99 ? 144 LYS A N 1 ATOM 616 C CA . LYS A 1 76 ? -23.781 6.441 -12.453 1.00 32.05 ? 144 LYS A CA 1 ATOM 617 C C . LYS A 1 76 ? -23.156 7.579 -11.750 1.00 29.99 ? 144 LYS A C 1 ATOM 618 O O . LYS A 1 76 ? -23.603 8.730 -11.888 1.00 30.54 ? 144 LYS A O 1 ATOM 619 C CB . LYS A 1 76 ? -23.275 6.431 -13.890 1.00 37.10 ? 144 LYS A CB 1 ATOM 620 C CG . LYS A 1 76 ? -23.743 5.220 -14.654 1.00 42.87 ? 144 LYS A CG 1 ATOM 621 C CD . LYS A 1 76 ? -23.133 5.234 -16.042 1.00 53.32 ? 144 LYS A CD 1 ATOM 622 C CE . LYS A 1 76 ? -23.385 3.910 -16.724 1.00 59.09 ? 144 LYS A CE 1 ATOM 623 N NZ . LYS A 1 76 ? -22.714 3.841 -18.058 1.00 64.09 ? 144 LYS A NZ 1 ATOM 624 N N . TRP A 1 77 ? -22.120 7.269 -11.002 1.00 28.78 ? 145 TRP A N 1 ATOM 625 C CA . TRP A 1 77 ? -21.285 8.276 -10.383 1.00 32.49 ? 145 TRP A CA 1 ATOM 626 C C . TRP A 1 77 ? -20.369 8.823 -11.423 1.00 36.90 ? 145 TRP A C 1 ATOM 627 O O . TRP A 1 77 ? -19.880 8.057 -12.230 1.00 37.68 ? 145 TRP A O 1 ATOM 628 C CB . TRP A 1 77 ? -20.456 7.658 -9.231 1.00 31.40 ? 145 TRP A CB 1 ATOM 629 C CG . TRP A 1 77 ? -21.293 7.260 -8.129 1.00 30.68 ? 145 TRP A CG 1 ATOM 630 C CD1 . TRP A 1 77 ? -21.658 6.017 -7.826 1.00 28.25 ? 145 TRP A CD1 1 ATOM 631 C CD2 . TRP A 1 77 ? -21.916 8.123 -7.160 1.00 29.22 ? 145 TRP A CD2 1 ATOM 632 N NE1 . TRP A 1 77 ? -22.479 6.032 -6.727 1.00 28.97 ? 145 TRP A NE1 1 ATOM 633 C CE2 . TRP A 1 77 ? -22.681 7.310 -6.322 1.00 29.78 ? 145 TRP A CE2 1 ATOM 634 C CE3 . TRP A 1 77 ? -21.974 9.503 -6.988 1.00 31.67 ? 145 TRP A CE3 1 ATOM 635 C CZ2 . TRP A 1 77 ? -23.453 7.813 -5.277 1.00 30.56 ? 145 TRP A CZ2 1 ATOM 636 C CZ3 . TRP A 1 77 ? -22.749 10.014 -5.969 1.00 29.52 ? 145 TRP A CZ3 1 ATOM 637 C CH2 . TRP A 1 77 ? -23.453 9.161 -5.104 1.00 32.27 ? 145 TRP A CH2 1 ATOM 638 N N . ILE A 1 78 ? -20.121 10.133 -11.424 1.00 42.28 ? 146 ILE A N 1 ATOM 639 C CA . ILE A 1 78 ? -18.995 10.716 -12.213 1.00 49.92 ? 146 ILE A CA 1 ATOM 640 C C . ILE A 1 78 ? -17.710 9.903 -12.097 1.00 54.59 ? 146 ILE A C 1 ATOM 641 O O . ILE A 1 78 ? -17.060 9.636 -13.118 1.00 61.55 ? 146 ILE A O 1 ATOM 642 C CB . ILE A 1 78 ? -18.578 12.098 -11.710 1.00 51.56 ? 146 ILE A CB 1 ATOM 643 C CG1 . ILE A 1 78 ? -19.646 13.110 -12.051 1.00 53.00 ? 146 ILE A CG1 1 ATOM 644 C CG2 . ILE A 1 78 ? -17.224 12.512 -12.303 1.00 55.47 ? 146 ILE A CG2 1 ATOM 645 C CD1 . ILE A 1 78 ? -19.494 14.374 -11.256 1.00 54.53 ? 146 ILE A CD1 1 ATOM 646 N N . GLY A 1 93 ? -31.605 13.890 -19.924 1.00 64.53 ? 161 GLY A N 1 ATOM 647 C CA . GLY A 1 93 ? -31.404 12.954 -18.801 1.00 59.26 ? 161 GLY A CA 1 ATOM 648 C C . GLY A 1 93 ? -31.724 13.547 -17.434 1.00 54.60 ? 161 GLY A C 1 ATOM 649 O O . GLY A 1 93 ? -32.316 14.618 -17.341 1.00 56.41 ? 161 GLY A O 1 ATOM 650 N N . GLU A 1 94 ? -31.347 12.840 -16.369 1.00 45.08 ? 162 GLU A N 1 ATOM 651 C CA . GLU A 1 94 ? -31.573 13.310 -15.026 1.00 39.29 ? 162 GLU A CA 1 ATOM 652 C C . GLU A 1 94 ? -30.271 13.434 -14.215 1.00 38.22 ? 162 GLU A C 1 ATOM 653 O O . GLU A 1 94 ? -29.227 12.790 -14.540 1.00 36.03 ? 162 GLU A O 1 ATOM 654 C CB . GLU A 1 94 ? -32.545 12.356 -14.336 1.00 42.64 ? 162 GLU A CB 1 ATOM 655 C CG . GLU A 1 94 ? -33.942 12.343 -14.917 1.00 53.18 ? 162 GLU A CG 1 ATOM 656 C CD . GLU A 1 94 ? -34.760 13.593 -14.568 1.00 62.56 ? 162 GLU A CD 1 ATOM 657 O OE1 . GLU A 1 94 ? -34.999 13.858 -13.360 1.00 66.33 ? 162 GLU A OE1 1 ATOM 658 O OE2 . GLU A 1 94 ? -35.183 14.307 -15.510 1.00 63.28 ? 162 GLU A OE2 1 ATOM 659 N N . CYS A 1 95 ? -30.345 14.231 -13.138 1.00 31.20 ? 163 CYS A N 1 ATOM 660 C CA . CYS A 1 95 ? -29.221 14.472 -12.277 1.00 32.98 ? 163 CYS A CA 1 ATOM 661 C C . CYS A 1 95 ? -29.753 14.383 -10.854 1.00 30.26 ? 163 CYS A C 1 ATOM 662 O O . CYS A 1 95 ? -30.917 14.763 -10.596 1.00 29.15 ? 163 CYS A O 1 ATOM 663 C CB . CYS A 1 95 ? -28.694 15.864 -12.618 1.00 33.82 ? 163 CYS A CB 1 ATOM 664 S SG . CYS A 1 95 ? -27.715 15.949 -14.139 1.00 40.04 ? 163 CYS A SG 1 ATOM 665 N N . ALA A 1 96 ? -28.928 13.950 -9.911 1.00 29.17 ? 164 ALA A N 1 ATOM 666 C CA . ALA A 1 96 ? -29.367 13.773 -8.538 1.00 29.65 ? 164 ALA A CA 1 ATOM 667 C C . ALA A 1 96 ? -28.901 14.844 -7.639 1.00 24.92 ? 164 ALA A C 1 ATOM 668 O O . ALA A 1 96 ? -27.794 15.403 -7.767 1.00 24.38 ? 164 ALA A O 1 ATOM 669 C CB . ALA A 1 96 ? -28.954 12.426 -7.954 1.00 30.90 ? 164 ALA A CB 1 ATOM 670 N N . TYR A 1 97 ? -29.796 15.147 -6.699 1.00 23.38 ? 165 TYR A N 1 ATOM 671 C CA . TYR A 1 97 ? -29.498 16.059 -5.648 1.00 22.99 ? 165 TYR A CA 1 ATOM 672 C C . TYR A 1 97 ? -29.877 15.462 -4.348 1.00 22.40 ? 165 TYR A C 1 ATOM 673 O O . TYR A 1 97 ? -30.654 14.515 -4.303 1.00 24.56 ? 165 TYR A O 1 ATOM 674 C CB . TYR A 1 97 ? -30.227 17.415 -5.877 1.00 23.64 ? 165 TYR A CB 1 ATOM 675 C CG . TYR A 1 97 ? -31.721 17.388 -5.814 1.00 22.90 ? 165 TYR A CG 1 ATOM 676 C CD1 . TYR A 1 97 ? -32.468 17.115 -6.957 1.00 26.71 ? 165 TYR A CD1 1 ATOM 677 C CD2 . TYR A 1 97 ? -32.386 17.660 -4.641 1.00 22.15 ? 165 TYR A CD2 1 ATOM 678 C CE1 . TYR A 1 97 ? -33.856 17.103 -6.925 1.00 27.74 ? 165 TYR A CE1 1 ATOM 679 C CE2 . TYR A 1 97 ? -33.744 17.603 -4.565 1.00 23.79 ? 165 TYR A CE2 1 ATOM 680 C CZ . TYR A 1 97 ? -34.475 17.339 -5.743 1.00 29.60 ? 165 TYR A CZ 1 ATOM 681 O OH . TYR A 1 97 ? -35.849 17.317 -5.751 1.00 29.82 ? 165 TYR A OH 1 ATOM 682 N N . LEU A 1 98 ? -29.318 15.992 -3.271 1.00 23.28 ? 166 LEU A N 1 ATOM 683 C CA . LEU A 1 98 ? -29.725 15.606 -1.955 1.00 23.08 ? 166 LEU A CA 1 ATOM 684 C C . LEU A 1 98 ? -30.777 16.623 -1.466 1.00 25.00 ? 166 LEU A C 1 ATOM 685 O O . LEU A 1 98 ? -30.573 17.840 -1.538 1.00 24.75 ? 166 LEU A O 1 ATOM 686 C CB . LEU A 1 98 ? -28.540 15.601 -0.995 1.00 24.03 ? 166 LEU A CB 1 ATOM 687 C CG . LEU A 1 98 ? -27.463 14.551 -1.293 1.00 24.17 ? 166 LEU A CG 1 ATOM 688 C CD1 . LEU A 1 98 ? -26.418 14.621 -0.186 1.00 27.97 ? 166 LEU A CD1 1 ATOM 689 C CD2 . LEU A 1 98 ? -27.998 13.157 -1.359 1.00 26.18 ? 166 LEU A CD2 1 ATOM 690 N N . ASN A 1 99 ? -31.896 16.107 -0.953 1.00 25.56 ? 167 ASN A N 1 ATOM 691 C CA . ASN A 1 99 ? -32.873 16.930 -0.222 1.00 27.01 ? 167 ASN A CA 1 ATOM 692 C C . ASN A 1 99 ? -32.700 16.582 1.232 1.00 32.03 ? 167 ASN A C 1 ATOM 693 O O . ASN A 1 99 ? -31.652 16.090 1.589 1.00 33.37 ? 167 ASN A O 1 ATOM 694 C CB . ASN A 1 99 ? -34.281 16.717 -0.736 1.00 28.94 ? 167 ASN A CB 1 ATOM 695 C CG . ASN A 1 99 ? -34.719 15.265 -0.698 1.00 35.33 ? 167 ASN A CG 1 ATOM 696 O OD1 . ASN A 1 99 ? -34.375 14.502 0.214 1.00 36.67 ? 167 ASN A OD1 1 ATOM 697 N ND2 . ASN A 1 99 ? -35.510 14.887 -1.671 1.00 41.55 ? 167 ASN A ND2 1 ATOM 698 N N . ASP A 1 100 ? -33.642 16.881 2.117 1.00 30.86 ? 168 ASP A N 1 ATOM 699 C CA . ASP A 1 100 ? -33.365 16.693 3.545 1.00 32.60 ? 168 ASP A CA 1 ATOM 700 C C . ASP A 1 100 ? -33.350 15.187 3.957 1.00 39.52 ? 168 ASP A C 1 ATOM 701 O O . ASP A 1 100 ? -32.696 14.788 4.933 1.00 37.57 ? 168 ASP A O 1 ATOM 702 C CB . ASP A 1 100 ? -34.400 17.423 4.400 1.00 35.60 ? 168 ASP A CB 1 ATOM 703 C CG . ASP A 1 100 ? -34.327 18.930 4.263 1.00 34.77 ? 168 ASP A CG 1 ATOM 704 O OD1 . ASP A 1 100 ? -33.268 19.485 3.875 1.00 35.72 ? 168 ASP A OD1 1 ATOM 705 O OD2 . ASP A 1 100 ? -35.346 19.571 4.582 1.00 36.99 ? 168 ASP A OD2 1 ATOM 706 N N . LYS A 1 101 ? -34.044 14.368 3.193 1.00 39.22 ? 169 LYS A N 1 ATOM 707 C CA . LYS A 1 101 ? -34.291 12.975 3.570 1.00 44.20 ? 169 LYS A CA 1 ATOM 708 C C . LYS A 1 101 ? -33.386 12.006 2.784 1.00 40.51 ? 169 LYS A C 1 ATOM 709 O O . LYS A 1 101 ? -33.122 10.904 3.233 1.00 40.70 ? 169 LYS A O 1 ATOM 710 C CB . LYS A 1 101 ? -35.767 12.649 3.289 1.00 47.06 ? 169 LYS A CB 1 ATOM 711 C CG . LYS A 1 101 ? -36.736 13.678 3.885 1.00 54.97 ? 169 LYS A CG 1 ATOM 712 C CD . LYS A 1 101 ? -38.195 13.467 3.462 1.00 56.65 ? 169 LYS A CD 1 ATOM 713 C CE . LYS A 1 101 ? -39.117 14.479 4.161 1.00 56.84 ? 169 LYS A CE 1 ATOM 714 N NZ . LYS A 1 101 ? -40.560 14.195 3.921 1.00 58.58 ? 169 LYS A NZ 1 ATOM 715 N N . GLY A 1 102 ? -32.933 12.407 1.603 1.00 31.61 ? 170 GLY A N 1 ATOM 716 C CA . GLY A 1 102 ? -32.098 11.524 0.785 1.00 33.71 ? 170 GLY A CA 1 ATOM 717 C C . GLY A 1 102 ? -31.860 12.073 -0.589 1.00 33.12 ? 170 GLY A C 1 ATOM 718 O O . GLY A 1 102 ? -31.753 13.272 -0.766 1.00 32.65 ? 170 GLY A O 1 ATOM 719 N N . ALA A 1 103 ? -31.788 11.215 -1.585 1.00 28.97 ? 171 ALA A N 1 ATOM 720 C CA . ALA A 1 103 ? -31.512 11.669 -2.932 1.00 29.93 ? 171 ALA A CA 1 ATOM 721 C C . ALA A 1 103 ? -32.789 11.806 -3.744 1.00 30.79 ? 171 ALA A C 1 ATOM 722 O O . ALA A 1 103 ? -33.713 11.040 -3.534 1.00 33.14 ? 171 ALA A O 1 ATOM 723 C CB . ALA A 1 103 ? -30.600 10.697 -3.606 1.00 29.83 ? 171 ALA A CB 1 ATOM 724 N N . SER A 1 104 ? -32.814 12.719 -4.712 1.00 30.14 ? 172 SER A N 1 ATOM 725 C CA . SER A 1 104 ? -33.889 12.808 -5.695 1.00 31.20 ? 172 SER A CA 1 ATOM 726 C C . SER A 1 104 ? -33.349 13.261 -6.999 1.00 29.58 ? 172 SER A C 1 ATOM 727 O O . SER A 1 104 ? -32.181 13.654 -7.091 1.00 33.80 ? 172 SER A O 1 ATOM 728 C CB . SER A 1 104 ? -35.015 13.768 -5.251 1.00 36.66 ? 172 SER A CB 1 ATOM 729 O OG . SER A 1 104 ? -35.198 13.660 -3.864 1.00 42.62 ? 172 SER A OG 1 ATOM 730 N N . SER A 1 105 ? -34.159 13.157 -8.052 1.00 30.41 ? 173 SER A N 1 ATOM 731 C CA . SER A 1 105 ? -33.736 13.520 -9.356 1.00 30.27 ? 173 SER A CA 1 ATOM 732 C C . SER A 1 105 ? -34.405 14.756 -9.847 1.00 32.16 ? 173 SER A C 1 ATOM 733 O O . SER A 1 105 ? -35.525 15.064 -9.427 1.00 30.52 ? 173 SER A O 1 ATOM 734 C CB . SER A 1 105 ? -34.088 12.429 -10.366 1.00 35.91 ? 173 SER A CB 1 ATOM 735 O OG . SER A 1 105 ? -35.386 12.034 -10.139 1.00 37.82 ? 173 SER A OG 1 ATOM 736 N N . ALA A 1 106 ? -33.728 15.448 -10.741 1.00 35.58 ? 174 ALA A N 1 ATOM 737 C CA . ALA A 1 106 ? -34.319 16.618 -11.452 1.00 39.12 ? 174 ALA A CA 1 ATOM 738 C C . ALA A 1 106 ? -33.589 16.751 -12.747 1.00 40.85 ? 174 ALA A C 1 ATOM 739 O O . ALA A 1 106 ? -32.478 16.178 -12.899 1.00 33.89 ? 174 ALA A O 1 ATOM 740 C CB . ALA A 1 106 ? -34.175 17.883 -10.639 1.00 40.90 ? 174 ALA A CB 1 ATOM 741 N N . ARG A 1 107 ? -34.169 17.518 -13.678 1.00 37.80 ? 175 ARG A N 1 ATOM 742 C CA . ARG A 1 107 ? -33.499 17.811 -14.919 1.00 39.04 ? 175 ARG A CA 1 ATOM 743 C C . ARG A 1 107 ? -32.275 18.631 -14.614 1.00 34.02 ? 175 ARG A C 1 ATOM 744 O O . ARG A 1 107 ? -32.263 19.431 -13.685 1.00 33.36 ? 175 ARG A O 1 ATOM 745 C CB . ARG A 1 107 ? -34.425 18.548 -15.904 1.00 48.36 ? 175 ARG A CB 1 ATOM 746 C CG . ARG A 1 107 ? -35.559 17.684 -16.433 1.00 51.02 ? 175 ARG A CG 1 ATOM 747 C CD . ARG A 1 107 ? -35.104 16.787 -17.591 1.00 56.33 ? 175 ARG A CD 1 ATOM 748 N NE . ARG A 1 107 ? -36.085 15.720 -17.823 1.00 66.10 ? 175 ARG A NE 1 ATOM 749 C CZ . ARG A 1 107 ? -35.853 14.583 -18.480 1.00 72.20 ? 175 ARG A CZ 1 ATOM 750 N NH1 . ARG A 1 107 ? -34.656 14.318 -19.008 1.00 77.47 ? 175 ARG A NH1 1 ATOM 751 N NH2 . ARG A 1 107 ? -36.833 13.696 -18.604 1.00 72.87 ? 175 ARG A NH2 1 ATOM 752 N N . CYS A 1 108 ? -31.237 18.432 -15.416 1.00 30.78 ? 176 CYS A N 1 ATOM 753 C CA . CYS A 1 108 ? -29.915 18.890 -15.107 1.00 34.10 ? 176 CYS A CA 1 ATOM 754 C C . CYS A 1 108 ? -29.771 20.371 -15.279 1.00 34.28 ? 176 CYS A C 1 ATOM 755 O O . CYS A 1 108 ? -28.840 20.956 -14.717 1.00 33.69 ? 176 CYS A O 1 ATOM 756 C CB . CYS A 1 108 ? -28.914 18.146 -15.956 1.00 35.14 ? 176 CYS A CB 1 ATOM 757 S SG . CYS A 1 108 ? -29.020 16.348 -15.669 1.00 44.14 ? 176 CYS A SG 1 ATOM 758 N N . TYR A 1 109 ? -30.715 20.979 -16.006 1.00 37.55 ? 177 TYR A N 1 ATOM 759 C CA . TYR A 1 109 ? -30.705 22.424 -16.274 1.00 36.69 ? 177 TYR A CA 1 ATOM 760 C C . TYR A 1 109 ? -31.225 23.298 -15.112 1.00 41.00 ? 177 TYR A C 1 ATOM 761 O O . TYR A 1 109 ? -31.041 24.534 -15.095 1.00 40.39 ? 177 TYR A O 1 ATOM 762 C CB . TYR A 1 109 ? -31.485 22.726 -17.563 1.00 38.33 ? 177 TYR A CB 1 ATOM 763 C CG . TYR A 1 109 ? -32.896 22.167 -17.645 1.00 38.32 ? 177 TYR A CG 1 ATOM 764 C CD1 . TYR A 1 109 ? -33.911 22.695 -16.888 1.00 36.14 ? 177 TYR A CD1 1 ATOM 765 C CD2 . TYR A 1 109 ? -33.206 21.141 -18.542 1.00 38.58 ? 177 TYR A CD2 1 ATOM 766 C CE1 . TYR A 1 109 ? -35.196 22.210 -16.996 1.00 42.16 ? 177 TYR A CE1 1 ATOM 767 C CE2 . TYR A 1 109 ? -34.486 20.663 -18.662 1.00 42.51 ? 177 TYR A CE2 1 ATOM 768 C CZ . TYR A 1 109 ? -35.478 21.199 -17.884 1.00 40.72 ? 177 TYR A CZ 1 ATOM 769 O OH . TYR A 1 109 ? -36.762 20.712 -17.953 1.00 52.55 ? 177 TYR A OH 1 ATOM 770 N N . THR A 1 110 ? -31.841 22.673 -14.120 1.00 38.80 ? 178 THR A N 1 ATOM 771 C CA . THR A 1 110 ? -32.279 23.409 -12.921 1.00 36.39 ? 178 THR A CA 1 ATOM 772 C C . THR A 1 110 ? -31.108 23.880 -12.061 1.00 38.31 ? 178 THR A C 1 ATOM 773 O O . THR A 1 110 ? -30.002 23.334 -12.142 1.00 31.91 ? 178 THR A O 1 ATOM 774 C CB . THR A 1 110 ? -33.249 22.541 -12.137 1.00 39.13 ? 178 THR A CB 1 ATOM 775 O OG1 . THR A 1 110 ? -32.611 21.283 -11.775 1.00 40.84 ? 178 THR A OG1 1 ATOM 776 C CG2 . THR A 1 110 ? -34.401 22.261 -13.034 1.00 39.71 ? 178 THR A CG2 1 ATOM 777 N N . GLU A 1 111 ? -31.356 24.895 -11.231 1.00 36.45 ? 179 GLU A N 1 ATOM 778 C CA . GLU A 1 111 ? -30.296 25.587 -10.534 1.00 38.60 ? 179 GLU A CA 1 ATOM 779 C C . GLU A 1 111 ? -30.419 25.260 -9.068 1.00 37.76 ? 179 GLU A C 1 ATOM 780 O O . GLU A 1 111 ? -31.465 25.428 -8.504 1.00 38.95 ? 179 GLU A O 1 ATOM 781 C CB . GLU A 1 111 ? -30.412 27.094 -10.699 1.00 42.64 ? 179 GLU A CB 1 ATOM 782 C CG . GLU A 1 111 ? -30.275 27.540 -12.139 1.00 48.49 ? 179 GLU A CG 1 ATOM 783 C CD . GLU A 1 111 ? -28.864 27.858 -12.502 1.00 54.60 ? 179 GLU A CD 1 ATOM 784 O OE1 . GLU A 1 111 ? -28.532 27.800 -13.700 1.00 58.16 ? 179 GLU A OE1 1 ATOM 785 O OE2 . GLU A 1 111 ? -28.069 28.172 -11.592 1.00 63.07 ? 179 GLU A OE2 1 ATOM 786 N N . ARG A 1 112 ? -29.333 24.755 -8.494 1.00 35.48 ? 180 ARG A N 1 ATOM 787 C CA . ARG A 1 112 ? -29.294 24.288 -7.109 1.00 28.99 ? 180 ARG A CA 1 ATOM 788 C C . ARG A 1 112 ? -27.961 24.569 -6.578 1.00 26.20 ? 180 ARG A C 1 ATOM 789 O O . ARG A 1 112 ? -26.973 24.760 -7.322 1.00 27.10 ? 180 ARG A O 1 ATOM 790 C CB . ARG A 1 112 ? -29.598 22.779 -7.020 1.00 29.75 ? 180 ARG A CB 1 ATOM 791 C CG . ARG A 1 112 ? -30.991 22.472 -7.393 1.00 33.00 ? 180 ARG A CG 1 ATOM 792 C CD . ARG A 1 112 ? -31.297 20.998 -7.423 1.00 35.35 ? 180 ARG A CD 1 ATOM 793 N NE . ARG A 1 112 ? -32.678 20.824 -7.042 1.00 38.67 ? 180 ARG A NE 1 ATOM 794 C CZ . ARG A 1 112 ? -33.709 20.709 -7.851 1.00 36.15 ? 180 ARG A CZ 1 ATOM 795 N NH1 . ARG A 1 112 ? -33.583 20.645 -9.153 1.00 43.38 ? 180 ARG A NH1 1 ATOM 796 N NH2 . ARG A 1 112 ? -34.879 20.590 -7.308 1.00 36.93 ? 180 ARG A NH2 1 ATOM 797 N N . LYS A 1 113 ? -27.866 24.568 -5.248 1.00 26.89 ? 181 LYS A N 1 ATOM 798 C CA . LYS A 1 113 ? -26.580 24.543 -4.597 1.00 24.55 ? 181 LYS A CA 1 ATOM 799 C C . LYS A 1 113 ? -25.956 23.190 -4.886 1.00 24.67 ? 181 LYS A C 1 ATOM 800 O O . LYS A 1 113 ? -26.619 22.305 -5.450 1.00 26.38 ? 181 LYS A O 1 ATOM 801 C CB . LYS A 1 113 ? -26.685 24.760 -3.070 1.00 27.84 ? 181 LYS A CB 1 ATOM 802 C CG . LYS A 1 113 ? -27.274 26.123 -2.734 1.00 32.55 ? 181 LYS A CG 1 ATOM 803 C CD . LYS A 1 113 ? -26.979 26.504 -1.295 1.00 34.16 ? 181 LYS A CD 1 ATOM 804 C CE . LYS A 1 113 ? -27.914 27.601 -0.821 1.00 41.70 ? 181 LYS A CE 1 ATOM 805 N NZ . LYS A 1 113 ? -27.398 28.146 0.453 1.00 48.96 ? 181 LYS A NZ 1 ATOM 806 N N . TRP A 1 114 ? -24.651 23.081 -4.637 1.00 26.90 ? 182 TRP A N 1 ATOM 807 C CA . TRP A 1 114 ? -23.890 21.879 -4.974 1.00 26.07 ? 182 TRP A CA 1 ATOM 808 C C . TRP A 1 114 ? -22.867 21.531 -3.869 1.00 24.40 ? 182 TRP A C 1 ATOM 809 O O . TRP A 1 114 ? -22.540 22.340 -2.973 1.00 25.58 ? 182 TRP A O 1 ATOM 810 C CB . TRP A 1 114 ? -23.246 22.000 -6.370 1.00 26.22 ? 182 TRP A CB 1 ATOM 811 C CG . TRP A 1 114 ? -22.104 22.998 -6.400 1.00 28.37 ? 182 TRP A CG 1 ATOM 812 C CD1 . TRP A 1 114 ? -20.810 22.748 -6.090 1.00 28.06 ? 182 TRP A CD1 1 ATOM 813 C CD2 . TRP A 1 114 ? -22.186 24.413 -6.671 1.00 28.10 ? 182 TRP A CD2 1 ATOM 814 N NE1 . TRP A 1 114 ? -20.058 23.907 -6.174 1.00 30.45 ? 182 TRP A NE1 1 ATOM 815 C CE2 . TRP A 1 114 ? -20.884 24.943 -6.522 1.00 31.84 ? 182 TRP A CE2 1 ATOM 816 C CE3 . TRP A 1 114 ? -23.228 25.267 -7.032 1.00 30.33 ? 182 TRP A CE3 1 ATOM 817 C CZ2 . TRP A 1 114 ? -20.592 26.307 -6.729 1.00 32.56 ? 182 TRP A CZ2 1 ATOM 818 C CZ3 . TRP A 1 114 ? -22.952 26.607 -7.205 1.00 32.04 ? 182 TRP A CZ3 1 ATOM 819 C CH2 . TRP A 1 114 ? -21.642 27.116 -7.032 1.00 33.78 ? 182 TRP A CH2 1 ATOM 820 N N . ILE A 1 115 ? -22.338 20.296 -3.950 1.00 26.56 ? 183 ILE A N 1 ATOM 821 C CA . ILE A 1 115 ? -21.338 19.812 -3.055 1.00 24.84 ? 183 ILE A CA 1 ATOM 822 C C . ILE A 1 115 ? -20.216 19.267 -3.954 1.00 28.01 ? 183 ILE A C 1 ATOM 823 O O . ILE A 1 115 ? -20.468 18.480 -4.844 1.00 24.63 ? 183 ILE A O 1 ATOM 824 C CB . ILE A 1 115 ? -21.841 18.687 -2.118 1.00 26.32 ? 183 ILE A CB 1 ATOM 825 C CG1 . ILE A 1 115 ? -23.046 19.129 -1.302 1.00 25.70 ? 183 ILE A CG1 1 ATOM 826 C CG2 . ILE A 1 115 ? -20.723 18.235 -1.147 1.00 27.14 ? 183 ILE A CG2 1 ATOM 827 C CD1 . ILE A 1 115 ? -23.764 17.971 -0.669 1.00 26.86 ? 183 ILE A CD1 1 ATOM 828 N N . CYS A 1 116 ? -18.987 19.750 -3.733 1.00 30.95 ? 184 CYS A N 1 ATOM 829 C CA . CYS A 1 116 ? -17.793 19.112 -4.270 1.00 29.32 ? 184 CYS A CA 1 ATOM 830 C C . CYS A 1 116 ? -17.164 18.217 -3.291 1.00 28.60 ? 184 CYS A C 1 ATOM 831 O O . CYS A 1 116 ? -17.265 18.473 -2.089 1.00 28.80 ? 184 CYS A O 1 ATOM 832 C CB . CYS A 1 116 ? -16.715 20.143 -4.675 1.00 35.05 ? 184 CYS A CB 1 ATOM 833 S SG . CYS A 1 116 ? -17.215 21.412 -5.774 1.00 37.00 ? 184 CYS A SG 1 ATOM 834 N N . SER A 1 117 ? -16.497 17.140 -3.778 1.00 30.70 ? 185 SER A N 1 ATOM 835 C CA . SER A 1 117 ? -15.665 16.308 -2.911 1.00 26.90 ? 185 SER A CA 1 ATOM 836 C C . SER A 1 117 ? -14.263 16.103 -3.533 1.00 27.81 ? 185 SER A C 1 ATOM 837 O O . SER A 1 117 ? -14.115 16.099 -4.748 1.00 29.88 ? 185 SER A O 1 ATOM 838 C CB . SER A 1 117 ? -16.239 14.928 -2.656 1.00 26.91 ? 185 SER A CB 1 ATOM 839 O OG . SER A 1 117 ? -16.444 14.209 -3.862 1.00 32.75 ? 185 SER A OG 1 ATOM 840 N N . LYS A 1 118 ? -13.305 15.849 -2.661 1.00 30.76 ? 186 LYS A N 1 ATOM 841 C CA . LYS A 1 118 ? -11.900 15.537 -3.055 1.00 31.40 ? 186 LYS A CA 1 ATOM 842 C C . LYS A 1 118 ? -11.265 14.798 -1.885 1.00 32.81 ? 186 LYS A C 1 ATOM 843 O O . LYS A 1 118 ? -11.622 15.035 -0.727 1.00 34.59 ? 186 LYS A O 1 ATOM 844 C CB . LYS A 1 118 ? -11.146 16.851 -3.327 1.00 31.28 ? 186 LYS A CB 1 ATOM 845 C CG . LYS A 1 118 ? -9.799 16.635 -3.963 1.00 32.04 ? 186 LYS A CG 1 ATOM 846 C CD . LYS A 1 118 ? -9.244 17.913 -4.488 1.00 32.11 ? 186 LYS A CD 1 ATOM 847 C CE . LYS A 1 118 ? -7.748 17.748 -4.798 1.00 32.45 ? 186 LYS A CE 1 ATOM 848 N NZ . LYS A 1 118 ? -7.563 17.103 -6.111 1.00 31.75 ? 186 LYS A NZ 1 ATOM 849 N N . SER A 1 119 ? -10.295 13.924 -2.144 1.00 37.44 ? 187 SER A N 1 ATOM 850 C CA . SER A 1 119 ? -9.474 13.413 -1.052 1.00 34.71 ? 187 SER A CA 1 ATOM 851 C C . SER A 1 119 ? -8.845 14.543 -0.246 1.00 31.38 ? 187 SER A C 1 ATOM 852 O O . SER A 1 119 ? -8.522 15.607 -0.794 1.00 32.10 ? 187 SER A O 1 ATOM 853 C CB . SER A 1 119 ? -8.332 12.510 -1.564 1.00 43.71 ? 187 SER A CB 1 ATOM 854 O OG . SER A 1 119 ? -8.764 11.719 -2.660 1.00 49.67 ? 187 SER A OG 1 ATOM 855 N N . ASP A 1 120 ? -8.670 14.297 1.050 1.00 33.01 ? 188 ASP A N 1 ATOM 856 C CA . ASP A 1 120 ? -8.074 15.281 1.947 1.00 34.93 ? 188 ASP A CA 1 ATOM 857 C C . ASP A 1 120 ? -6.579 15.426 1.680 1.00 35.89 ? 188 ASP A C 1 ATOM 858 O O . ASP A 1 120 ? -5.989 14.627 0.961 1.00 36.27 ? 188 ASP A O 1 ATOM 859 C CB . ASP A 1 120 ? -8.304 14.953 3.425 1.00 32.65 ? 188 ASP A CB 1 ATOM 860 C CG . ASP A 1 120 ? -7.679 13.667 3.856 1.00 40.19 ? 188 ASP A CG 1 ATOM 861 O OD1 . ASP A 1 120 ? -6.818 13.114 3.136 1.00 41.20 ? 188 ASP A OD1 1 ATOM 862 O OD2 . ASP A 1 120 ? -8.060 13.195 4.960 1.00 44.94 ? 188 ASP A OD2 1 ATOM 863 N N . ILE A 1 121 ? -6.018 16.464 2.256 1.00 37.15 ? 189 ILE A N 1 ATOM 864 C CA . ILE A 1 121 ? -4.549 16.779 2.121 1.00 37.65 ? 189 ILE A CA 1 ATOM 865 C C . ILE A 1 121 ? -3.801 15.976 3.149 1.00 32.03 ? 189 ILE A C 1 ATOM 866 O O . ILE A 1 121 ? -3.969 16.224 4.374 1.00 31.19 ? 189 ILE A O 1 ATOM 867 C CB . ILE A 1 121 ? -4.289 18.266 2.450 1.00 37.62 ? 189 ILE A CB 1 ATOM 868 C CG1 . ILE A 1 121 ? -5.020 19.174 1.472 1.00 39.87 ? 189 ILE A CG1 1 ATOM 869 C CG2 . ILE A 1 121 ? -2.792 18.581 2.454 1.00 36.56 ? 189 ILE A CG2 1 ATOM 870 C CD1 . ILE A 1 121 ? -5.241 20.563 2.056 1.00 47.08 ? 189 ILE A CD1 1 ATOM 871 N N . HIS A 1 122 ? -2.970 15.016 2.722 1.00 33.32 ? 190 HIS A N 1 ATOM 872 C CA . HIS A 1 122 ? -2.212 14.248 3.698 1.00 38.41 ? 190 HIS A CA 1 ATOM 873 C C . HIS A 1 122 ? -1.051 15.120 4.176 1.00 36.57 ? 190 HIS A C 1 ATOM 874 O O . HIS A 1 122 ? -0.384 15.801 3.374 1.00 40.86 ? 190 HIS A O 1 ATOM 875 C CB . HIS A 1 122 ? -1.706 12.889 3.134 1.00 46.01 ? 190 HIS A CB 1 ATOM 876 C CG . HIS A 1 122 ? -0.873 12.117 4.113 1.00 58.04 ? 190 HIS A CG 1 ATOM 877 N ND1 . HIS A 1 122 ? -1.373 11.654 5.314 1.00 66.28 ? 190 HIS A ND1 1 ATOM 878 C CD2 . HIS A 1 122 ? 0.442 11.774 4.099 1.00 65.77 ? 190 HIS A CD2 1 ATOM 879 C CE1 . HIS A 1 122 ? -0.410 11.047 5.990 1.00 64.10 ? 190 HIS A CE1 1 ATOM 880 N NE2 . HIS A 1 122 ? 0.701 11.105 5.274 1.00 67.12 ? 190 HIS A NE2 1 ATOM 881 N N . VAL A 1 123 ? -0.849 15.177 5.470 1.00 35.77 ? 191 VAL A N 1 ATOM 882 C CA . VAL A 1 123 ? 0.206 16.044 5.985 1.00 36.13 ? 191 VAL A CA 1 ATOM 883 C C . VAL A 1 123 ? 1.296 15.062 6.390 1.00 48.62 ? 191 VAL A C 1 ATOM 884 O O . VAL A 1 123 ? 1.124 14.347 7.369 1.00 50.52 ? 191 VAL A O 1 ATOM 885 C CB . VAL A 1 123 ? -0.256 16.879 7.145 1.00 33.81 ? 191 VAL A CB 1 ATOM 886 C CG1 . VAL A 1 123 ? 0.886 17.719 7.706 1.00 37.89 ? 191 VAL A CG1 1 ATOM 887 C CG2 . VAL A 1 123 ? -1.350 17.837 6.670 1.00 36.30 ? 191 VAL A CG2 1 ATOM 888 N N . GLY A 1 124 ? 2.363 14.990 5.584 1.00 48.93 ? 192 GLY A N 1 ATOM 889 C CA . GLY A 1 124 ? 3.406 13.964 5.744 1.00 56.72 ? 192 GLY A CA 1 ATOM 890 C C . GLY A 1 124 ? 4.219 14.145 7.012 1.00 59.26 ? 192 GLY A C 1 ATOM 891 O O . GLY A 1 124 ? 4.330 15.243 7.530 1.00 61.09 ? 192 GLY A O 1 ATOM 892 N N . THR A 1 125 ? 4.769 13.046 7.523 1.00 71.04 ? 193 THR A N 1 ATOM 893 C CA . THR A 1 125 ? 5.631 13.072 8.705 1.00 77.39 ? 193 THR A CA 1 ATOM 894 C C . THR A 1 125 ? 7.015 12.586 8.288 1.00 79.54 ? 193 THR A C 1 ATOM 895 O O . THR A 1 125 ? 7.418 12.771 7.133 1.00 75.79 ? 193 THR A O 1 ATOM 896 C CB . THR A 1 125 ? 5.079 12.186 9.846 1.00 82.23 ? 193 THR A CB 1 ATOM 897 O OG1 . THR A 1 125 ? 4.727 10.891 9.332 1.00 82.43 ? 193 THR A OG1 1 ATOM 898 C CG2 . THR A 1 125 ? 3.845 12.830 10.504 1.00 83.99 ? 193 THR A CG2 1 HETATM 899 S S . SO4 B 2 . ? -27.813 25.855 2.878 1.00 49.05 ? 301 SO4 A S 1 HETATM 900 O O1 . SO4 B 2 . ? -28.581 26.938 2.193 1.00 45.70 ? 301 SO4 A O1 1 HETATM 901 O O2 . SO4 B 2 . ? -26.421 25.709 2.342 1.00 52.01 ? 301 SO4 A O2 1 HETATM 902 O O3 . SO4 B 2 . ? -27.708 26.194 4.334 1.00 43.16 ? 301 SO4 A O3 1 HETATM 903 O O4 . SO4 B 2 . ? -28.543 24.592 2.640 1.00 38.18 ? 301 SO4 A O4 1 HETATM 904 C C1 . NAG C 3 . ? -26.042 25.662 -17.482 1.00 61.71 ? 302 NAG A C1 1 HETATM 905 C C2 . NAG C 3 . ? -26.203 25.424 -18.969 1.00 70.36 ? 302 NAG A C2 1 HETATM 906 C C3 . NAG C 3 . ? -24.987 25.920 -19.730 1.00 74.47 ? 302 NAG A C3 1 HETATM 907 C C4 . NAG C 3 . ? -24.805 27.399 -19.407 1.00 72.54 ? 302 NAG A C4 1 HETATM 908 C C5 . NAG C 3 . ? -24.786 27.590 -17.898 1.00 70.53 ? 302 NAG A C5 1 HETATM 909 C C6 . NAG C 3 . ? -24.692 29.039 -17.475 1.00 68.38 ? 302 NAG A C6 1 HETATM 910 C C7 . NAG C 3 . ? -27.801 23.640 -19.385 1.00 74.89 ? 302 NAG A C7 1 HETATM 911 C C8 . NAG C 3 . ? -28.908 24.653 -19.511 1.00 75.39 ? 302 NAG A C8 1 HETATM 912 N N2 . NAG C 3 . ? -26.544 24.032 -19.163 1.00 72.24 ? 302 NAG A N2 1 HETATM 913 O O3 . NAG C 3 . ? -25.197 25.742 -21.110 1.00 79.61 ? 302 NAG A O3 1 HETATM 914 O O4 . NAG C 3 . ? -23.574 27.844 -19.911 1.00 77.25 ? 302 NAG A O4 1 HETATM 915 O O5 . NAG C 3 . ? -25.964 27.060 -17.343 1.00 70.90 ? 302 NAG A O5 1 HETATM 916 O O6 . NAG C 3 . ? -23.677 29.077 -16.500 1.00 70.39 ? 302 NAG A O6 1 HETATM 917 O O7 . NAG C 3 . ? -28.082 22.455 -19.511 1.00 82.85 ? 302 NAG A O7 1 HETATM 918 O O . HOH D 4 . ? -30.214 24.747 -3.812 1.00 32.22 ? 401 HOH A O 1 HETATM 919 O O . HOH D 4 . ? -19.958 28.863 -3.723 1.00 40.73 ? 402 HOH A O 1 HETATM 920 O O . HOH D 4 . ? -24.327 24.898 0.873 1.00 32.98 ? 403 HOH A O 1 HETATM 921 O O . HOH D 4 . ? -22.956 23.533 -20.263 1.00 70.02 ? 404 HOH A O 1 HETATM 922 O O . HOH D 4 . ? -17.882 23.976 2.521 1.00 37.00 ? 405 HOH A O 1 HETATM 923 O O . HOH D 4 . ? -6.090 15.997 -2.282 1.00 39.02 ? 406 HOH A O 1 HETATM 924 O O . HOH D 4 . ? -33.106 20.218 0.578 1.00 32.86 ? 407 HOH A O 1 HETATM 925 O O . HOH D 4 . ? -12.805 26.200 -2.758 1.00 46.60 ? 408 HOH A O 1 HETATM 926 O O . HOH D 4 . ? -35.726 19.273 1.306 1.00 30.55 ? 409 HOH A O 1 HETATM 927 O O . HOH D 4 . ? -21.333 4.480 -11.050 1.00 35.28 ? 410 HOH A O 1 HETATM 928 O O . HOH D 4 . ? -30.071 2.989 -11.424 1.00 43.05 ? 411 HOH A O 1 HETATM 929 O O . HOH D 4 . ? -22.607 11.396 -13.094 1.00 46.52 ? 412 HOH A O 1 HETATM 930 O O . HOH D 4 . ? -19.352 24.848 4.463 1.00 51.60 ? 413 HOH A O 1 HETATM 931 O O . HOH D 4 . ? -26.045 27.500 -14.192 1.00 40.72 ? 414 HOH A O 1 HETATM 932 O O . HOH D 4 . ? -14.466 12.668 -4.690 1.00 46.75 ? 415 HOH A O 1 HETATM 933 O O . HOH D 4 . ? -19.117 31.761 -5.936 1.00 58.68 ? 416 HOH A O 1 HETATM 934 O O . HOH D 4 . ? -22.863 30.775 -11.546 1.00 56.23 ? 417 HOH A O 1 HETATM 935 O O . HOH D 4 . ? -32.780 8.597 -1.012 1.00 34.81 ? 418 HOH A O 1 HETATM 936 O O . HOH D 4 . ? -35.240 11.766 -0.873 1.00 49.98 ? 419 HOH A O 1 HETATM 937 O O . HOH D 4 . ? -27.199 31.665 -6.656 1.00 58.98 ? 420 HOH A O 1 HETATM 938 O O . HOH D 4 . ? 3.948 10.529 5.608 1.00 66.26 ? 421 HOH A O 1 HETATM 939 O O . HOH D 4 . ? -14.191 12.259 10.149 1.00 58.94 ? 422 HOH A O 1 HETATM 940 O O . HOH D 4 . ? -2.395 14.568 0.066 1.00 53.01 ? 423 HOH A O 1 HETATM 941 O O . HOH D 4 . ? -24.164 24.191 4.697 0.50 36.27 ? 424 HOH A O 1 HETATM 942 O O . HOH D 4 . ? -28.645 28.404 5.110 1.00 65.62 ? 425 HOH A O 1 HETATM 943 O O . HOH D 4 . ? -19.796 27.401 -16.168 1.00 50.01 ? 426 HOH A O 1 HETATM 944 O O . HOH D 4 . ? -10.433 23.073 7.171 1.00 62.46 ? 427 HOH A O 1 HETATM 945 O O . HOH D 4 . ? -1.988 17.475 -1.179 1.00 50.11 ? 428 HOH A O 1 HETATM 946 O O . HOH D 4 . ? -11.641 24.972 8.798 1.00 50.24 ? 429 HOH A O 1 HETATM 947 O O . HOH D 4 . ? -8.619 21.056 8.009 1.00 54.16 ? 430 HOH A O 1 HETATM 948 O O . HOH D 4 . ? -37.450 15.540 -13.969 1.00 61.32 ? 431 HOH A O 1 HETATM 949 O O . HOH D 4 . ? -29.581 26.198 -16.702 1.00 49.09 ? 432 HOH A O 1 HETATM 950 O O . HOH D 4 . ? -31.938 27.691 2.422 1.00 47.04 ? 433 HOH A O 1 HETATM 951 O O . HOH D 4 . ? -15.968 11.024 -1.413 1.00 43.78 ? 434 HOH A O 1 HETATM 952 O O . HOH D 4 . ? -23.454 6.558 9.319 1.00 50.08 ? 435 HOH A O 1 HETATM 953 O O . HOH D 4 . ? -7.888 18.966 10.344 1.00 42.79 ? 436 HOH A O 1 HETATM 954 O O . HOH D 4 . ? -36.809 16.506 1.904 0.50 30.10 ? 437 HOH A O 1 HETATM 955 O O . HOH D 4 . ? -10.067 13.232 -4.774 1.00 48.12 ? 438 HOH A O 1 HETATM 956 O O . HOH D 4 . ? -4.915 17.417 -6.875 1.00 55.32 ? 439 HOH A O 1 HETATM 957 O O . HOH D 4 . ? -31.257 8.657 3.005 1.00 49.60 ? 440 HOH A O 1 HETATM 958 O O . HOH D 4 . ? -31.707 20.260 6.663 1.00 57.95 ? 441 HOH A O 1 HETATM 959 O O . HOH D 4 . ? -38.258 17.775 -19.389 1.00 70.39 ? 442 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 ILE 1 69 ? ? ? A . n A 1 2 THR 2 70 ? ? ? A . n A 1 3 GLY 3 71 ? ? ? A . n A 1 4 GLN 4 72 72 GLN GLN A . n A 1 5 ALA 5 73 73 ALA ALA A . n A 1 6 ALA 6 74 74 ALA ALA A . n A 1 7 CYS 7 75 75 CYS CYS A . n A 1 8 PRO 8 76 76 PRO PRO A . n A 1 9 GLU 9 77 77 GLU GLU A . n A 1 10 SER 10 78 78 SER SER A . n A 1 11 TRP 11 79 79 TRP TRP A . n A 1 12 ILE 12 80 80 ILE ILE A . n A 1 13 GLY 13 81 81 GLY GLY A . n A 1 14 PHE 14 82 82 PHE PHE A . n A 1 15 GLN 15 83 83 GLN GLN A . n A 1 16 ARG 16 84 84 ARG ARG A . n A 1 17 LYS 17 85 85 LYS LYS A . n A 1 18 CYS 18 86 86 CYS CYS A . n A 1 19 PHE 19 87 87 PHE PHE A . n A 1 20 TYR 20 88 88 TYR TYR A . n A 1 21 PHE 21 89 89 PHE PHE A . n A 1 22 SER 22 90 90 SER SER A . n A 1 23 ASP 23 91 91 ASP ASP A . n A 1 24 ASP 24 92 92 ASP ASP A . n A 1 25 THR 25 93 93 THR THR A . n A 1 26 LYS 26 94 94 LYS LYS A . n A 1 27 ASN 27 95 95 ASN ASN A . n A 1 28 TRP 28 96 96 TRP TRP A . n A 1 29 THR 29 97 97 THR THR A . n A 1 30 SER 30 98 98 SER SER A . n A 1 31 SER 31 99 99 SER SER A . n A 1 32 GLN 32 100 100 GLN GLN A . n A 1 33 ARG 33 101 101 ARG ARG A . n A 1 34 PHE 34 102 102 PHE PHE A . n A 1 35 CYS 35 103 103 CYS CYS A . n A 1 36 ASP 36 104 104 ASP ASP A . n A 1 37 SER 37 105 105 SER SER A . n A 1 38 GLN 38 106 106 GLN GLN A . n A 1 39 ASP 39 107 107 ASP ASP A . n A 1 40 ALA 40 108 108 ALA ALA A . n A 1 41 ASP 41 109 109 ASP ASP A . n A 1 42 LEU 42 110 110 LEU LEU A . n A 1 43 ALA 43 111 111 ALA ALA A . n A 1 44 GLN 44 112 112 GLN GLN A . n A 1 45 VAL 45 113 113 VAL VAL A . n A 1 46 GLU 46 114 114 GLU GLU A . n A 1 47 SER 47 115 115 SER SER A . n A 1 48 PHE 48 116 116 PHE PHE A . n A 1 49 GLN 49 117 117 GLN GLN A . n A 1 50 GLU 50 118 118 GLU GLU A . n A 1 51 LEU 51 119 119 LEU LEU A . n A 1 52 ASN 52 120 120 ASN ASN A . n A 1 53 PHE 53 121 121 PHE PHE A . n A 1 54 LEU 54 122 122 LEU LEU A . n A 1 55 LEU 55 123 123 LEU LEU A . n A 1 56 ARG 56 124 124 ARG ARG A . n A 1 57 TYR 57 125 125 TYR TYR A . n A 1 58 LYS 58 126 126 LYS LYS A . n A 1 59 GLY 59 127 127 GLY GLY A . n A 1 60 PRO 60 128 128 PRO PRO A . n A 1 61 SER 61 129 129 SER SER A . n A 1 62 ASP 62 130 130 ASP ASP A . n A 1 63 HIS 63 131 131 HIS HIS A . n A 1 64 TRP 64 132 132 TRP TRP A . n A 1 65 ILE 65 133 133 ILE ILE A . n A 1 66 GLY 66 134 134 GLY GLY A . n A 1 67 LEU 67 135 135 LEU LEU A . n A 1 68 SER 68 136 136 SER SER A . n A 1 69 ARG 69 137 137 ARG ARG A . n A 1 70 GLU 70 138 138 GLU GLU A . n A 1 71 GLN 71 139 139 GLN GLN A . n A 1 72 GLY 72 140 140 GLY GLY A . n A 1 73 GLN 73 141 141 GLN GLN A . n A 1 74 PRO 74 142 142 PRO PRO A . n A 1 75 TRP 75 143 143 TRP TRP A . n A 1 76 LYS 76 144 144 LYS LYS A . n A 1 77 TRP 77 145 145 TRP TRP A . n A 1 78 ILE 78 146 146 ILE ILE A . n A 1 79 ASN 79 147 ? ? ? A . n A 1 80 GLY 80 148 ? ? ? A . n A 1 81 THR 81 149 ? ? ? A . n A 1 82 GLU 82 150 ? ? ? A . n A 1 83 TRP 83 151 ? ? ? A . n A 1 84 THR 84 152 ? ? ? A . n A 1 85 ARG 85 153 ? ? ? A . n A 1 86 GLN 86 154 ? ? ? A . n A 1 87 PHE 87 155 ? ? ? A . n A 1 88 PRO 88 156 ? ? ? A . n A 1 89 ILE 89 157 ? ? ? A . n A 1 90 LEU 90 158 ? ? ? A . n A 1 91 GLY 91 159 ? ? ? A . n A 1 92 ALA 92 160 ? ? ? A . n A 1 93 GLY 93 161 161 GLY GLY A . n A 1 94 GLU 94 162 162 GLU GLU A . n A 1 95 CYS 95 163 163 CYS CYS A . n A 1 96 ALA 96 164 164 ALA ALA A . n A 1 97 TYR 97 165 165 TYR TYR A . n A 1 98 LEU 98 166 166 LEU LEU A . n A 1 99 ASN 99 167 167 ASN ASN A . n A 1 100 ASP 100 168 168 ASP ASP A . n A 1 101 LYS 101 169 169 LYS LYS A . n A 1 102 GLY 102 170 170 GLY GLY A . n A 1 103 ALA 103 171 171 ALA ALA A . n A 1 104 SER 104 172 172 SER SER A . n A 1 105 SER 105 173 173 SER SER A . n A 1 106 ALA 106 174 174 ALA ALA A . n A 1 107 ARG 107 175 175 ARG ARG A . n A 1 108 CYS 108 176 176 CYS CYS A . n A 1 109 TYR 109 177 177 TYR TYR A . n A 1 110 THR 110 178 178 THR THR A . n A 1 111 GLU 111 179 179 GLU GLU A . n A 1 112 ARG 112 180 180 ARG ARG A . n A 1 113 LYS 113 181 181 LYS LYS A . n A 1 114 TRP 114 182 182 TRP TRP A . n A 1 115 ILE 115 183 183 ILE ILE A . n A 1 116 CYS 116 184 184 CYS CYS A . n A 1 117 SER 117 185 185 SER SER A . n A 1 118 LYS 118 186 186 LYS LYS A . n A 1 119 SER 119 187 187 SER SER A . n A 1 120 ASP 120 188 188 ASP ASP A . n A 1 121 ILE 121 189 189 ILE ILE A . n A 1 122 HIS 122 190 190 HIS HIS A . n A 1 123 VAL 123 191 191 VAL VAL A . n A 1 124 GLY 124 192 192 GLY GLY A . n A 1 125 THR 125 193 193 THR THR A . n A 1 126 LYS 126 194 ? ? ? A . n A 1 127 HIS 127 195 ? ? ? A . n A 1 128 HIS 128 196 ? ? ? A . n A 1 129 HIS 129 197 ? ? ? A . n A 1 130 HIS 130 198 ? ? ? A . n A 1 131 HIS 131 199 ? ? ? A . n A 1 132 HIS 132 200 ? ? ? A . n A 1 133 HIS 133 201 ? ? ? A . n A 1 134 HIS 134 202 ? ? ? A . n A 1 135 GLY 135 203 ? ? ? 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 SO4 1 301 1 SO4 SO4 A . C 3 NAG 1 302 511 NAG NAG A . D 4 HOH 1 401 1 HOH HOH A . D 4 HOH 2 402 2 HOH HOH A . D 4 HOH 3 403 3 HOH HOH A . D 4 HOH 4 404 4 HOH HOH A . D 4 HOH 5 405 5 HOH HOH A . D 4 HOH 6 406 6 HOH HOH A . D 4 HOH 7 407 7 HOH HOH A . D 4 HOH 8 408 8 HOH HOH A . D 4 HOH 9 409 9 HOH HOH A . D 4 HOH 10 410 10 HOH HOH A . D 4 HOH 11 411 11 HOH HOH A . D 4 HOH 12 412 12 HOH HOH A . D 4 HOH 13 413 13 HOH HOH A . D 4 HOH 14 414 14 HOH HOH A . D 4 HOH 15 415 15 HOH HOH A . D 4 HOH 16 416 16 HOH HOH A . D 4 HOH 17 417 17 HOH HOH A . D 4 HOH 18 418 18 HOH HOH A . D 4 HOH 19 419 19 HOH HOH A . D 4 HOH 20 420 20 HOH HOH A . D 4 HOH 21 421 21 HOH HOH A . D 4 HOH 22 422 22 HOH HOH A . D 4 HOH 23 423 23 HOH HOH A . D 4 HOH 24 424 24 HOH HOH A . D 4 HOH 25 425 25 HOH HOH A . D 4 HOH 26 426 26 HOH HOH A . D 4 HOH 27 427 27 HOH HOH A . D 4 HOH 28 428 28 HOH HOH A . D 4 HOH 29 429 29 HOH HOH A . D 4 HOH 30 430 30 HOH HOH A . D 4 HOH 31 431 31 HOH HOH A . D 4 HOH 32 432 32 HOH HOH A . D 4 HOH 33 433 33 HOH HOH A . D 4 HOH 34 434 34 HOH HOH A . D 4 HOH 35 435 35 HOH HOH A . D 4 HOH 36 436 36 HOH HOH A . D 4 HOH 37 437 37 HOH HOH A . D 4 HOH 38 438 38 HOH HOH A . D 4 HOH 39 439 39 HOH HOH A . D 4 HOH 40 440 40 HOH HOH A . D 4 HOH 41 441 41 HOH HOH A . D 4 HOH 42 442 42 HOH HOH A . # _pdbx_struct_mod_residue.id 1 _pdbx_struct_mod_residue.label_asym_id A _pdbx_struct_mod_residue.label_comp_id ASN _pdbx_struct_mod_residue.label_seq_id 27 _pdbx_struct_mod_residue.auth_asym_id A _pdbx_struct_mod_residue.auth_comp_id ASN _pdbx_struct_mod_residue.auth_seq_id 95 _pdbx_struct_mod_residue.PDB_ins_code ? _pdbx_struct_mod_residue.parent_comp_id ASN _pdbx_struct_mod_residue.details 'GLYCOSYLATION SITE' # _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 2015-03-11 2 'Structure model' 1 1 2016-01-27 3 'Structure model' 1 2 2018-06-13 4 'Structure model' 1 3 2018-06-20 # _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 ? # 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' 'Source and taxonomy' 4 4 'Structure model' 'Data collection' 5 4 'Structure model' 'Database references' # 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 3 'Structure model' entity_src_gen 2 4 'Structure model' citation_author # 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 3 'Structure model' '_entity_src_gen.pdbx_host_org_cell_line' 2 3 'Structure model' '_entity_src_gen.pdbx_host_org_strain' 3 4 'Structure model' '_citation_author.name' # loop_ _software.name _software.classification _software.version _software.citation_id _software.pdbx_ordinal ADSC 'data collection' Quantum ? 1 MOLREP phasing . ? 2 REFMAC refinement 5.7.0032 ? 3 HKL-2000 'data reduction' . ? 4 HKL-2000 'data scaling' . ? 5 # loop_ _pdbx_validate_rmsd_angle.id _pdbx_validate_rmsd_angle.PDB_model_num _pdbx_validate_rmsd_angle.auth_atom_id_1 _pdbx_validate_rmsd_angle.auth_asym_id_1 _pdbx_validate_rmsd_angle.auth_comp_id_1 _pdbx_validate_rmsd_angle.auth_seq_id_1 _pdbx_validate_rmsd_angle.PDB_ins_code_1 _pdbx_validate_rmsd_angle.label_alt_id_1 _pdbx_validate_rmsd_angle.auth_atom_id_2 _pdbx_validate_rmsd_angle.auth_asym_id_2 _pdbx_validate_rmsd_angle.auth_comp_id_2 _pdbx_validate_rmsd_angle.auth_seq_id_2 _pdbx_validate_rmsd_angle.PDB_ins_code_2 _pdbx_validate_rmsd_angle.label_alt_id_2 _pdbx_validate_rmsd_angle.auth_atom_id_3 _pdbx_validate_rmsd_angle.auth_asym_id_3 _pdbx_validate_rmsd_angle.auth_comp_id_3 _pdbx_validate_rmsd_angle.auth_seq_id_3 _pdbx_validate_rmsd_angle.PDB_ins_code_3 _pdbx_validate_rmsd_angle.label_alt_id_3 _pdbx_validate_rmsd_angle.angle_value _pdbx_validate_rmsd_angle.angle_target_value _pdbx_validate_rmsd_angle.angle_deviation _pdbx_validate_rmsd_angle.angle_standard_deviation _pdbx_validate_rmsd_angle.linker_flag 1 1 CB A ASP 130 ? ? CG A ASP 130 ? ? OD1 A ASP 130 ? ? 124.35 118.30 6.05 0.90 N 2 1 CB A ASP 130 ? ? CG A ASP 130 ? ? OD2 A ASP 130 ? ? 112.34 118.30 -5.96 0.90 N 3 1 NE A ARG 180 ? ? CZ A ARG 180 ? ? NH2 A ARG 180 ? ? 117.27 120.30 -3.03 0.50 N # loop_ _pdbx_validate_torsion.id _pdbx_validate_torsion.PDB_model_num _pdbx_validate_torsion.auth_comp_id _pdbx_validate_torsion.auth_asym_id _pdbx_validate_torsion.auth_seq_id _pdbx_validate_torsion.PDB_ins_code _pdbx_validate_torsion.label_alt_id _pdbx_validate_torsion.phi _pdbx_validate_torsion.psi 1 1 GLN A 83 ? ? 27.23 82.41 2 1 GLN A 83 ? ? 57.09 -106.02 3 1 ARG A 84 ? A 69.11 -4.93 4 1 ASN A 167 ? ? -105.57 -162.53 # loop_ _pdbx_unobs_or_zero_occ_residues.id _pdbx_unobs_or_zero_occ_residues.PDB_model_num _pdbx_unobs_or_zero_occ_residues.polymer_flag _pdbx_unobs_or_zero_occ_residues.occupancy_flag _pdbx_unobs_or_zero_occ_residues.auth_asym_id _pdbx_unobs_or_zero_occ_residues.auth_comp_id _pdbx_unobs_or_zero_occ_residues.auth_seq_id _pdbx_unobs_or_zero_occ_residues.PDB_ins_code _pdbx_unobs_or_zero_occ_residues.label_asym_id _pdbx_unobs_or_zero_occ_residues.label_comp_id _pdbx_unobs_or_zero_occ_residues.label_seq_id 1 1 Y 1 A ILE 69 ? A ILE 1 2 1 Y 1 A THR 70 ? A THR 2 3 1 Y 1 A GLY 71 ? A GLY 3 4 1 Y 1 A ASN 147 ? A ASN 79 5 1 Y 1 A GLY 148 ? A GLY 80 6 1 Y 1 A THR 149 ? A THR 81 7 1 Y 1 A GLU 150 ? A GLU 82 8 1 Y 1 A TRP 151 ? A TRP 83 9 1 Y 1 A THR 152 ? A THR 84 10 1 Y 1 A ARG 153 ? A ARG 85 11 1 Y 1 A GLN 154 ? A GLN 86 12 1 Y 1 A PHE 155 ? A PHE 87 13 1 Y 1 A PRO 156 ? A PRO 88 14 1 Y 1 A ILE 157 ? A ILE 89 15 1 Y 1 A LEU 158 ? A LEU 90 16 1 Y 1 A GLY 159 ? A GLY 91 17 1 Y 1 A ALA 160 ? A ALA 92 18 1 Y 1 A LYS 194 ? A LYS 126 19 1 Y 1 A HIS 195 ? A HIS 127 20 1 Y 1 A HIS 196 ? A HIS 128 21 1 Y 1 A HIS 197 ? A HIS 129 22 1 Y 1 A HIS 198 ? A HIS 130 23 1 Y 1 A HIS 199 ? A HIS 131 24 1 Y 1 A HIS 200 ? A HIS 132 25 1 Y 1 A HIS 201 ? A HIS 133 26 1 Y 1 A HIS 202 ? A HIS 134 27 1 Y 1 A GLY 203 ? A GLY 135 # loop_ _pdbx_entity_nonpoly.entity_id _pdbx_entity_nonpoly.name _pdbx_entity_nonpoly.comp_id 2 'SULFATE ION' SO4 3 N-ACETYL-D-GLUCOSAMINE NAG 4 water HOH #