data_3VY7 # _entry.id 3VY7 # _audit_conform.dict_name mmcif_pdbx.dic _audit_conform.dict_version 5.281 _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic # loop_ _database_2.database_id _database_2.database_code PDB 3VY7 RCSB RCSB095648 WWPDB D_1000095648 # _pdbx_database_related.db_name PDB _pdbx_database_related.db_id 3VY6 _pdbx_database_related.details . _pdbx_database_related.content_type unspecified # _pdbx_database_status.status_code REL _pdbx_database_status.entry_id 3VY7 _pdbx_database_status.recvd_initial_deposition_date 2012-09-21 _pdbx_database_status.deposit_site PDBJ _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 'Kanagawa, M.' 1 'Yamaguchi, Y.' 2 # _citation.id primary _citation.title 'Structural Basis for Multiple Sugar Recognition of Jacalin-related Human ZG16p Lectin' _citation.journal_abbrev J.Biol.Chem. _citation.journal_volume 289 _citation.page_first 16954 _citation.page_last 16965 _citation.year 2014 _citation.journal_id_ASTM JBCHA3 _citation.country US _citation.journal_id_ISSN 0021-9258 _citation.journal_id_CSD 0071 _citation.book_publisher ? _citation.pdbx_database_id_PubMed 24790092 _citation.pdbx_database_id_DOI 10.1074/jbc.M113.539114 # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary 'Kanagawa, M.' 1 primary 'Liu, Y.' 2 primary 'Hanashima, S.' 3 primary 'Ikeda, A.' 4 primary 'Chai, W.' 5 primary 'Nakano, Y.' 6 primary 'Kojima-Aikawa, K.' 7 primary 'Feizi, T.' 8 primary 'Yamaguchi, Y.' 9 # _cell.entry_id 3VY7 _cell.length_a 58.8 _cell.length_b 73.0 _cell.length_c 30.3 _cell.angle_alpha 90.0 _cell.angle_beta 90.0 _cell.angle_gamma 90.0 _cell.Z_PDB 4 _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 3VY7 _symmetry.space_group_name_H-M 'P 21 21 2' _symmetry.pdbx_full_space_group_name_H-M ? _symmetry.cell_setting ? _symmetry.Int_Tables_number 18 _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 'Zymogen granule membrane protein 16' 15501.401 1 ? ? 'UNP residues 21-159' ? 2 non-polymer syn SERINE 105.093 1 ? ? ? ? 3 non-polymer man ALPHA-D-MANNOSE 180.156 1 ? ? ? ? 4 non-polymer syn 'CHLORIDE ION' 35.453 2 ? ? ? ? 5 water nat water 18.015 114 ? ? ? ? # _entity_name_com.entity_id 1 _entity_name_com.name 'Zymogen granule protein 16, hZG16, Secretory lectin ZG16' # _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 ;GSARSSSYSGEYGSGGGKRFSHSGNQLDGPITALRVRVNTYYIVGLQVRYGKVWSDYVGGRNGDLEEIFLHPGESVIQVS GKYKWYLKKLVFVTDKGRYLSFGKDSGTSFNAVPLHPNTVLRFISGRSGSLIDAIGLHWDV ; _entity_poly.pdbx_seq_one_letter_code_can ;GSARSSSYSGEYGSGGGKRFSHSGNQLDGPITALRVRVNTYYIVGLQVRYGKVWSDYVGGRNGDLEEIFLHPGESVIQVS GKYKWYLKKLVFVTDKGRYLSFGKDSGTSFNAVPLHPNTVLRFISGRSGSLIDAIGLHWDV ; _entity_poly.pdbx_strand_id A _entity_poly.pdbx_target_identifier ? # loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id _entity_poly_seq.hetero 1 1 GLY n 1 2 SER n 1 3 ALA n 1 4 ARG n 1 5 SER n 1 6 SER n 1 7 SER n 1 8 TYR n 1 9 SER n 1 10 GLY n 1 11 GLU n 1 12 TYR n 1 13 GLY n 1 14 SER n 1 15 GLY n 1 16 GLY n 1 17 GLY n 1 18 LYS n 1 19 ARG n 1 20 PHE n 1 21 SER n 1 22 HIS n 1 23 SER n 1 24 GLY n 1 25 ASN n 1 26 GLN n 1 27 LEU n 1 28 ASP n 1 29 GLY n 1 30 PRO n 1 31 ILE n 1 32 THR n 1 33 ALA n 1 34 LEU n 1 35 ARG n 1 36 VAL n 1 37 ARG n 1 38 VAL n 1 39 ASN n 1 40 THR n 1 41 TYR n 1 42 TYR n 1 43 ILE n 1 44 VAL n 1 45 GLY n 1 46 LEU n 1 47 GLN n 1 48 VAL n 1 49 ARG n 1 50 TYR n 1 51 GLY n 1 52 LYS n 1 53 VAL n 1 54 TRP n 1 55 SER n 1 56 ASP n 1 57 TYR n 1 58 VAL n 1 59 GLY n 1 60 GLY n 1 61 ARG n 1 62 ASN n 1 63 GLY n 1 64 ASP n 1 65 LEU n 1 66 GLU n 1 67 GLU n 1 68 ILE n 1 69 PHE n 1 70 LEU n 1 71 HIS n 1 72 PRO n 1 73 GLY n 1 74 GLU n 1 75 SER n 1 76 VAL n 1 77 ILE n 1 78 GLN n 1 79 VAL n 1 80 SER n 1 81 GLY n 1 82 LYS n 1 83 TYR n 1 84 LYS n 1 85 TRP n 1 86 TYR n 1 87 LEU n 1 88 LYS n 1 89 LYS n 1 90 LEU n 1 91 VAL n 1 92 PHE n 1 93 VAL n 1 94 THR n 1 95 ASP n 1 96 LYS n 1 97 GLY n 1 98 ARG n 1 99 TYR n 1 100 LEU n 1 101 SER n 1 102 PHE n 1 103 GLY n 1 104 LYS n 1 105 ASP n 1 106 SER n 1 107 GLY n 1 108 THR n 1 109 SER n 1 110 PHE n 1 111 ASN n 1 112 ALA n 1 113 VAL n 1 114 PRO n 1 115 LEU n 1 116 HIS n 1 117 PRO n 1 118 ASN n 1 119 THR n 1 120 VAL n 1 121 LEU n 1 122 ARG n 1 123 PHE n 1 124 ILE n 1 125 SER n 1 126 GLY n 1 127 ARG n 1 128 SER n 1 129 GLY n 1 130 SER n 1 131 LEU n 1 132 ILE n 1 133 ASP n 1 134 ALA n 1 135 ILE n 1 136 GLY n 1 137 LEU n 1 138 HIS n 1 139 TRP n 1 140 ASP n 1 141 VAL 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 ZG16 _entity_src_gen.gene_src_species ? _entity_src_gen.gene_src_strain ? _entity_src_gen.gene_src_tissue ? _entity_src_gen.gene_src_tissue_fraction ? _entity_src_gen.gene_src_details ? _entity_src_gen.pdbx_gene_src_fragment ? _entity_src_gen.pdbx_gene_src_scientific_name 'Homo sapiens' _entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 9606 _entity_src_gen.pdbx_gene_src_variant ? _entity_src_gen.pdbx_gene_src_cell_line ? _entity_src_gen.pdbx_gene_src_atcc ? _entity_src_gen.pdbx_gene_src_organ ? _entity_src_gen.pdbx_gene_src_organelle ? _entity_src_gen.pdbx_gene_src_cell ? _entity_src_gen.pdbx_gene_src_cellular_location ? _entity_src_gen.host_org_common_name ? _entity_src_gen.pdbx_host_org_scientific_name 'Escherichia coli' _entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 562 _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 'BL21(DE3)' _entity_src_gen.pdbx_host_org_variant ? _entity_src_gen.pdbx_host_org_cell_line ? _entity_src_gen.pdbx_host_org_atcc ? _entity_src_gen.pdbx_host_org_culture_collection ? _entity_src_gen.pdbx_host_org_cell ? _entity_src_gen.pdbx_host_org_organelle ? _entity_src_gen.pdbx_host_org_cellular_location ? _entity_src_gen.pdbx_host_org_vector_type 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 pCold-I _entity_src_gen.plasmid_details ? _entity_src_gen.pdbx_description ? # _struct_ref.id 1 _struct_ref.db_name UNP _struct_ref.db_code ZG16_HUMAN _struct_ref.pdbx_db_accession O60844 _struct_ref.entity_id 1 _struct_ref.pdbx_seq_one_letter_code ;ARSSSYSGEYGSGGGKRFSHSGNQLDGPITALRVRVNTYYIVGLQVRYGKVWSDYVGGRNGDLEEIFLHPGESVIQVSGK YKWYLKKLVFVTDKGRYLSFGKDSGTSFNAVPLHPNTVLRFISGRSGSLIDAIGLHWDV ; _struct_ref.pdbx_align_begin 21 _struct_ref.pdbx_db_isoform ? # _struct_ref_seq.align_id 1 _struct_ref_seq.ref_id 1 _struct_ref_seq.pdbx_PDB_id_code 3VY7 _struct_ref_seq.pdbx_strand_id A _struct_ref_seq.seq_align_beg 3 _struct_ref_seq.pdbx_seq_align_beg_ins_code ? _struct_ref_seq.seq_align_end 141 _struct_ref_seq.pdbx_seq_align_end_ins_code ? _struct_ref_seq.pdbx_db_accession O60844 _struct_ref_seq.db_align_beg 21 _struct_ref_seq.pdbx_db_align_beg_ins_code ? _struct_ref_seq.db_align_end 159 _struct_ref_seq.pdbx_db_align_end_ins_code ? _struct_ref_seq.pdbx_auth_seq_align_beg 21 _struct_ref_seq.pdbx_auth_seq_align_end 159 # 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 3VY7 GLY A 1 ? UNP O60844 ? ? 'EXPRESSION TAG' 19 1 1 3VY7 SER A 2 ? UNP O60844 ? ? 'EXPRESSION TAG' 20 2 # 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 CL non-polymer . 'CHLORIDE ION' ? 'Cl -1' 35.453 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 MAN D-saccharide . ALPHA-D-MANNOSE ? 'C6 H12 O6' 180.156 PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189 PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130 SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093 THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119 TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.225 TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189 VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146 # _exptl.entry_id 3VY7 _exptl.method 'X-RAY DIFFRACTION' _exptl.crystals_number 1 # _exptl_crystal.id 1 _exptl_crystal.density_meas ? _exptl_crystal.density_Matthews 2.10 _exptl_crystal.density_percent_sol 41.36 _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 293 _exptl_crystal_grow.temp_details ? _exptl_crystal_grow.pH 6.5 _exptl_crystal_grow.pdbx_details ;0.09M MES (pH 6.5), 0.09M sodium phosphate, 0.09M potassium phosphate, 1.8M sodium chloride , VAPOR DIFFUSION, SITTING DROP, temperature 293K ; _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 210' _diffrn_detector.pdbx_collection_date 2011-02-18 _diffrn_detector.details ? # _diffrn_radiation.diffrn_id 1 _diffrn_radiation.wavelength_id 1 _diffrn_radiation.pdbx_monochromatic_or_laue_m_l M _diffrn_radiation.monochromator 'Si(111)' _diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' _diffrn_radiation.pdbx_scattering_type x-ray # _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 1.00000 _diffrn_radiation_wavelength.wt 1.0 # _diffrn_source.diffrn_id 1 _diffrn_source.source SYNCHROTRON _diffrn_source.type 'PHOTON FACTORY BEAMLINE BL-5A' _diffrn_source.pdbx_synchrotron_site 'Photon Factory' _diffrn_source.pdbx_synchrotron_beamline BL-5A _diffrn_source.pdbx_wavelength ? _diffrn_source.pdbx_wavelength_list 1.00000 # _reflns.entry_id 3VY7 _reflns.observed_criterion_sigma_I ? _reflns.observed_criterion_sigma_F ? _reflns.d_resolution_low 50.0 _reflns.d_resolution_high 2.10 _reflns.number_obs 8123 _reflns.number_all ? _reflns.percent_possible_obs 99.9 _reflns.pdbx_Rmerge_I_obs 0.134 _reflns.pdbx_Rsym_value ? _reflns.pdbx_netI_over_sigmaI 14.5 _reflns.B_iso_Wilson_estimate ? _reflns.pdbx_redundancy 6.9 _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 2.10 _reflns_shell.d_res_low 2.14 _reflns_shell.percent_possible_all 100.0 _reflns_shell.Rmerge_I_obs 0.509 _reflns_shell.pdbx_Rsym_value ? _reflns_shell.meanI_over_sigI_obs 3.6 _reflns_shell.pdbx_redundancy 6.9 _reflns_shell.percent_possible_obs ? _reflns_shell.number_unique_all ? _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 3VY7 _refine.ls_number_reflns_obs 7269 _refine.ls_number_reflns_all ? _refine.pdbx_ls_sigma_I ? _refine.pdbx_ls_sigma_F ? _refine.pdbx_data_cutoff_high_absF ? _refine.pdbx_data_cutoff_low_absF ? _refine.pdbx_data_cutoff_high_rms_absF ? _refine.ls_d_res_low 45.79 _refine.ls_d_res_high 2.14 _refine.ls_percent_reflns_obs 99.65 _refine.ls_R_factor_obs 0.18838 _refine.ls_R_factor_all ? _refine.ls_R_factor_R_work 0.18612 _refine.ls_R_factor_R_free 0.23477 _refine.ls_R_factor_R_free_error ? _refine.ls_R_factor_R_free_error_details ? _refine.ls_percent_reflns_R_free 4.6 _refine.ls_number_reflns_R_free 352 _refine.ls_number_parameters ? _refine.ls_number_restraints ? _refine.occupancy_min ? _refine.occupancy_max ? _refine.correlation_coeff_Fo_to_Fc 0.950 _refine.correlation_coeff_Fo_to_Fc_free 0.925 _refine.B_iso_mean 20.355 _refine.aniso_B[1][1] -1.21 _refine.aniso_B[2][2] -0.65 _refine.aniso_B[3][3] 1.87 _refine.aniso_B[1][2] 0.00 _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 1.40 _refine.pdbx_solvent_ion_probe_radii 0.80 _refine.pdbx_solvent_shrinkage_radii 0.80 _refine.pdbx_ls_cross_valid_method THROUGHOUT _refine.details 'HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS' _refine.pdbx_starting_model 3apa _refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT' _refine.pdbx_isotropic_thermal_model ? _refine.pdbx_stereochemistry_target_values 'MAXIMUM LIKELIHOOD' _refine.pdbx_stereochem_target_val_spec_case ? _refine.pdbx_R_Free_selection_details RANDOM _refine.pdbx_overall_ESU_R 0.289 _refine.pdbx_overall_ESU_R_Free 0.209 _refine.overall_SU_ML 0.137 _refine.pdbx_overall_phase_error ? _refine.overall_SU_B 5.188 _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 1084 _refine_hist.pdbx_number_atoms_nucleic_acid 0 _refine_hist.pdbx_number_atoms_ligand 20 _refine_hist.number_atoms_solvent 114 _refine_hist.number_atoms_total 1218 _refine_hist.d_res_high 2.14 _refine_hist.d_res_low 45.79 # 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 0.008 0.021 ? 1130 ? 'X-RAY DIFFRACTION' r_bond_other_d ? ? ? ? ? 'X-RAY DIFFRACTION' r_angle_refined_deg 1.066 1.956 ? 1524 ? 'X-RAY DIFFRACTION' r_angle_other_deg ? ? ? ? ? 'X-RAY DIFFRACTION' r_dihedral_angle_1_deg 6.317 5.000 ? 137 ? 'X-RAY DIFFRACTION' r_dihedral_angle_2_deg 32.145 22.000 ? 50 ? 'X-RAY DIFFRACTION' r_dihedral_angle_3_deg 12.439 15.000 ? 180 ? 'X-RAY DIFFRACTION' r_dihedral_angle_4_deg 18.964 15.000 ? 9 ? 'X-RAY DIFFRACTION' r_chiral_restr 0.070 0.200 ? 160 ? 'X-RAY DIFFRACTION' r_gen_planes_refined 0.003 0.020 ? 861 ? 'X-RAY DIFFRACTION' r_gen_planes_other ? ? ? ? ? 'X-RAY DIFFRACTION' r_nbd_refined 0.189 0.200 ? 446 ? 'X-RAY DIFFRACTION' r_nbd_other ? ? ? ? ? 'X-RAY DIFFRACTION' r_nbtor_refined 0.304 0.200 ? 752 ? 'X-RAY DIFFRACTION' r_nbtor_other ? ? ? ? ? 'X-RAY DIFFRACTION' r_xyhbond_nbd_refined 0.134 0.200 ? 85 ? '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 0.139 0.200 ? 24 ? 'X-RAY DIFFRACTION' r_symmetry_vdw_other ? ? ? ? ? 'X-RAY DIFFRACTION' r_symmetry_hbond_refined 0.111 0.200 ? 23 ? '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 0.500 1.500 ? 700 ? 'X-RAY DIFFRACTION' r_mcbond_other ? ? ? ? ? 'X-RAY DIFFRACTION' r_mcangle_it 0.878 2.000 ? 1084 ? 'X-RAY DIFFRACTION' r_scbond_it 1.171 3.000 ? 506 ? 'X-RAY DIFFRACTION' r_scangle_it 1.728 4.500 ? 440 ? '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 2.139 _refine_ls_shell.d_res_low 2.194 _refine_ls_shell.number_reflns_R_work 505 _refine_ls_shell.R_factor_R_work 0.194 _refine_ls_shell.percent_reflns_obs 96.89 _refine_ls_shell.R_factor_R_free 0.272 _refine_ls_shell.R_factor_R_free_error ? _refine_ls_shell.percent_reflns_R_free ? _refine_ls_shell.number_reflns_R_free 25 _refine_ls_shell.number_reflns_all ? _refine_ls_shell.R_factor_all ? _refine_ls_shell.number_reflns_obs ? _refine_ls_shell.redundancy_reflns_obs ? # _struct.entry_id 3VY7 _struct.title 'Crystal structure of human pancreatic secretory protein ZG16p with O-(alpha-D-mannosyl)-L-serine' _struct.pdbx_descriptor 'Zymogen granule membrane protein 16' _struct.pdbx_model_details ? _struct.pdbx_CASP_flag ? _struct.pdbx_model_type_details ? # _struct_keywords.entry_id 3VY7 _struct_keywords.pdbx_keywords 'SUGAR BINDING PROTEIN' _struct_keywords.text 'beta-prism fold, SUGAR BINDING PROTEIN' # loop_ _struct_asym.id _struct_asym.pdbx_blank_PDB_chainid_flag _struct_asym.pdbx_modified _struct_asym.entity_id _struct_asym.details A N N 1 ? B N N 2 ? C N N 3 ? D N N 4 ? E N N 4 ? F N N 5 ? # _struct_biol.id 1 _struct_biol.details ? # _struct_conf.conf_type_id HELX_P _struct_conf.id HELX_P1 _struct_conf.pdbx_PDB_helix_id 1 _struct_conf.beg_label_comp_id SER _struct_conf.beg_label_asym_id A _struct_conf.beg_label_seq_id 23 _struct_conf.pdbx_beg_PDB_ins_code ? _struct_conf.end_label_comp_id GLY _struct_conf.end_label_asym_id A _struct_conf.end_label_seq_id 29 _struct_conf.pdbx_end_PDB_ins_code ? _struct_conf.beg_auth_comp_id SER _struct_conf.beg_auth_asym_id A _struct_conf.beg_auth_seq_id 41 _struct_conf.end_auth_comp_id GLY _struct_conf.end_auth_asym_id A _struct_conf.end_auth_seq_id 47 _struct_conf.pdbx_PDB_helix_class 5 _struct_conf.details ? _struct_conf.pdbx_PDB_helix_length 7 # _struct_conf_type.id HELX_P _struct_conf_type.criteria ? _struct_conf_type.reference ? # _struct_conn.id covale1 _struct_conn.conn_type_id covale _struct_conn.pdbx_leaving_atom_flag ? _struct_conn.pdbx_PDB_id ? _struct_conn.ptnr1_label_asym_id C _struct_conn.ptnr1_label_comp_id MAN _struct_conn.ptnr1_label_seq_id . _struct_conn.ptnr1_label_atom_id C1 _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 1_555 _struct_conn.ptnr2_label_asym_id B _struct_conn.ptnr2_label_comp_id SER _struct_conn.ptnr2_label_seq_id . _struct_conn.ptnr2_label_atom_id OG _struct_conn.pdbx_ptnr2_label_alt_id ? _struct_conn.pdbx_ptnr2_PDB_ins_code ? _struct_conn.ptnr1_auth_asym_id A _struct_conn.ptnr1_auth_comp_id MAN _struct_conn.ptnr1_auth_seq_id 202 _struct_conn.ptnr2_auth_asym_id A _struct_conn.ptnr2_auth_comp_id SER _struct_conn.ptnr2_auth_seq_id 201 _struct_conn.ptnr2_symmetry 1_555 _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 1.442 _struct_conn.pdbx_value_order ? # _struct_conn_type.id covale _struct_conn_type.criteria ? _struct_conn_type.reference ? # _struct_mon_prot_cis.pdbx_id 1 _struct_mon_prot_cis.label_comp_id GLY _struct_mon_prot_cis.label_seq_id 10 _struct_mon_prot_cis.label_asym_id A _struct_mon_prot_cis.label_alt_id . _struct_mon_prot_cis.pdbx_PDB_ins_code ? _struct_mon_prot_cis.auth_comp_id GLY _struct_mon_prot_cis.auth_seq_id 28 _struct_mon_prot_cis.auth_asym_id A _struct_mon_prot_cis.pdbx_label_comp_id_2 GLU _struct_mon_prot_cis.pdbx_label_seq_id_2 11 _struct_mon_prot_cis.pdbx_label_asym_id_2 A _struct_mon_prot_cis.pdbx_PDB_ins_code_2 ? _struct_mon_prot_cis.pdbx_auth_comp_id_2 GLU _struct_mon_prot_cis.pdbx_auth_seq_id_2 29 _struct_mon_prot_cis.pdbx_auth_asym_id_2 A _struct_mon_prot_cis.pdbx_PDB_model_num 1 _struct_mon_prot_cis.pdbx_omega_angle -2.90 # loop_ _struct_sheet.id _struct_sheet.type _struct_sheet.number_strands _struct_sheet.details A ? 4 ? B ? 3 ? C ? 4 ? D ? 4 ? # 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 A 2 3 ? anti-parallel A 3 4 ? anti-parallel B 1 2 ? anti-parallel B 2 3 ? anti-parallel C 1 2 ? anti-parallel C 2 3 ? anti-parallel C 3 4 ? anti-parallel D 1 2 ? anti-parallel D 2 3 ? anti-parallel D 3 4 ? 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 SER A 7 ? GLY A 13 ? SER A 25 GLY A 31 A 2 ILE A 132 ? ASP A 140 ? ILE A 150 ASP A 158 A 3 VAL A 120 ? SER A 128 ? VAL A 138 SER A 146 A 4 LYS A 18 ? SER A 21 ? LYS A 36 SER A 39 B 1 VAL A 53 ? TRP A 54 ? VAL A 71 TRP A 72 B 2 ILE A 43 ? TYR A 50 ? ILE A 61 TYR A 68 B 3 VAL A 58 ? GLY A 59 ? VAL A 76 GLY A 77 C 1 VAL A 53 ? TRP A 54 ? VAL A 71 TRP A 72 C 2 ILE A 43 ? TYR A 50 ? ILE A 61 TYR A 68 C 3 ILE A 31 ? VAL A 38 ? ILE A 49 VAL A 56 C 4 ASP A 64 ? PHE A 69 ? ASP A 82 PHE A 87 D 1 TYR A 99 ? GLY A 103 ? TYR A 117 GLY A 121 D 2 LEU A 87 ? THR A 94 ? LEU A 105 THR A 112 D 3 VAL A 76 ? TYR A 83 ? VAL A 94 TYR A 101 D 4 THR A 108 ? ALA A 112 ? THR A 126 ALA A 130 # 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 TYR A 12 ? N TYR A 30 O ILE A 135 ? O ILE A 153 A 2 3 O HIS A 138 ? O HIS A 156 N ARG A 122 ? N ARG A 140 A 3 4 O SER A 128 ? O SER A 146 N LYS A 18 ? N LYS A 36 B 1 2 O VAL A 53 ? O VAL A 71 N TYR A 50 ? N TYR A 68 B 2 3 N LEU A 46 ? N LEU A 64 O VAL A 58 ? O VAL A 76 C 1 2 O VAL A 53 ? O VAL A 71 N TYR A 50 ? N TYR A 68 C 2 3 O ARG A 49 ? O ARG A 67 N THR A 32 ? N THR A 50 C 3 4 N VAL A 36 ? N VAL A 54 O GLU A 66 ? O GLU A 84 D 1 2 O LEU A 100 ? O LEU A 118 N PHE A 92 ? N PHE A 110 D 2 3 O LYS A 88 ? O LYS A 106 N LYS A 82 ? N LYS A 100 D 3 4 N VAL A 79 ? N VAL A 97 O ALA A 112 ? O ALA A 130 # 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 ? ? ? ? 3 'BINDING SITE FOR RESIDUE SER A 201' AC2 Software ? ? ? ? 3 'BINDING SITE FOR RESIDUE CL A 203' AC3 Software ? ? ? ? 1 'BINDING SITE FOR RESIDUE CL A 204' AC4 Software ? ? ? ? 9 'BINDING SITE FOR MONO-SACCHARIDE MAN A 202 BOUND TO SER A 201' # 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 3 LYS A 96 ? LYS A 114 . ? 3_545 ? 2 AC1 3 SER A 130 ? SER A 148 . ? 1_555 ? 3 AC1 3 MAN C . ? MAN A 202 . ? 1_555 ? 4 AC2 3 TRP A 54 ? TRP A 72 . ? 1_555 ? 5 AC2 3 SER A 109 ? SER A 127 . ? 4_555 ? 6 AC2 3 HOH F . ? HOH A 363 . ? 4_555 ? 7 AC3 1 TYR A 99 ? TYR A 117 . ? 1_556 ? 8 AC4 9 GLY A 16 ? GLY A 34 . ? 1_555 ? 9 AC4 9 GLY A 17 ? GLY A 35 . ? 1_555 ? 10 AC4 9 GLY A 129 ? GLY A 147 . ? 1_555 ? 11 AC4 9 SER A 130 ? SER A 148 . ? 1_555 ? 12 AC4 9 LEU A 131 ? LEU A 149 . ? 1_555 ? 13 AC4 9 ASP A 133 ? ASP A 151 . ? 1_555 ? 14 AC4 9 SER B . ? SER A 201 . ? 1_555 ? 15 AC4 9 HOH F . ? HOH A 347 . ? 1_555 ? 16 AC4 9 HOH F . ? HOH A 369 . ? 1_555 ? # _database_PDB_matrix.entry_id 3VY7 _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 3VY7 _atom_sites.fract_transf_matrix[1][1] 0.017003 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.000000 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 0.013692 _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] 0.033036 _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 CL N O # 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 . ARG A 1 4 ? 0.085 32.323 14.994 1.00 32.08 ? 22 ARG A N 1 ATOM 2 C CA . ARG A 1 4 ? 1.425 31.955 14.442 1.00 32.12 ? 22 ARG A CA 1 ATOM 3 C C . ARG A 1 4 ? 1.304 31.617 12.959 1.00 31.23 ? 22 ARG A C 1 ATOM 4 O O . ARG A 1 4 ? 0.326 30.996 12.545 1.00 31.44 ? 22 ARG A O 1 ATOM 5 C CB . ARG A 1 4 ? 1.984 30.747 15.198 1.00 32.44 ? 22 ARG A CB 1 ATOM 6 C CG . ARG A 1 4 ? 3.497 30.754 15.377 1.00 33.18 ? 22 ARG A CG 1 ATOM 7 C CD . ARG A 1 4 ? 3.983 29.564 16.219 1.00 33.37 ? 22 ARG A CD 1 ATOM 8 N NE . ARG A 1 4 ? 3.425 29.559 17.576 1.00 35.78 ? 22 ARG A NE 1 ATOM 9 C CZ . ARG A 1 4 ? 2.632 28.608 18.068 1.00 36.07 ? 22 ARG A CZ 1 ATOM 10 N NH1 . ARG A 1 4 ? 2.183 28.705 19.311 1.00 36.17 ? 22 ARG A NH1 1 ATOM 11 N NH2 . ARG A 1 4 ? 2.293 27.556 17.329 1.00 36.81 ? 22 ARG A NH2 1 ATOM 12 N N . SER A 1 5 ? 2.290 32.031 12.165 1.00 30.05 ? 23 SER A N 1 ATOM 13 C CA . SER A 1 5 ? 2.322 31.711 10.738 1.00 28.86 ? 23 SER A CA 1 ATOM 14 C C . SER A 1 5 ? 3.051 30.405 10.413 1.00 27.71 ? 23 SER A C 1 ATOM 15 O O . SER A 1 5 ? 2.814 29.802 9.365 1.00 27.70 ? 23 SER A O 1 ATOM 16 C CB . SER A 1 5 ? 2.920 32.866 9.932 1.00 28.94 ? 23 SER A CB 1 ATOM 17 O OG . SER A 1 5 ? 1.893 33.715 9.444 1.00 29.82 ? 23 SER A OG 1 ATOM 18 N N . SER A 1 6 ? 3.934 29.974 11.307 1.00 26.13 ? 24 SER A N 1 ATOM 19 C CA . SER A 1 6 ? 4.688 28.744 11.096 1.00 24.67 ? 24 SER A CA 1 ATOM 20 C C . SER A 1 6 ? 3.834 27.498 11.324 1.00 23.58 ? 24 SER A C 1 ATOM 21 O O . SER A 1 6 ? 2.946 27.477 12.179 1.00 23.26 ? 24 SER A O 1 ATOM 22 C CB . SER A 1 6 ? 5.927 28.706 11.991 1.00 24.62 ? 24 SER A CB 1 ATOM 23 O OG . SER A 1 6 ? 5.558 28.714 13.359 1.00 25.01 ? 24 SER A OG 1 ATOM 24 N N . SER A 1 7 ? 4.110 26.462 10.542 1.00 22.31 ? 25 SER A N 1 ATOM 25 C CA . SER A 1 7 ? 3.486 25.165 10.745 1.00 21.17 ? 25 SER A CA 1 ATOM 26 C C . SER A 1 7 ? 4.469 24.064 10.395 1.00 20.82 ? 25 SER A C 1 ATOM 27 O O . SER A 1 7 ? 5.509 24.314 9.771 1.00 20.60 ? 25 SER A O 1 ATOM 28 C CB . SER A 1 7 ? 2.207 25.023 9.917 1.00 20.98 ? 25 SER A CB 1 ATOM 29 O OG . SER A 1 7 ? 2.480 25.068 8.526 1.00 20.51 ? 25 SER A OG 1 ATOM 30 N N . TYR A 1 8 ? 4.120 22.845 10.792 1.00 20.10 ? 26 TYR A N 1 ATOM 31 C CA . TYR A 1 8 ? 4.975 21.694 10.599 1.00 20.02 ? 26 TYR A CA 1 ATOM 32 C C . TYR A 1 8 ? 4.163 20.516 10.064 1.00 19.81 ? 26 TYR A C 1 ATOM 33 O O . TYR A 1 8 ? 3.056 20.252 10.534 1.00 19.30 ? 26 TYR A O 1 ATOM 34 C CB . TYR A 1 8 ? 5.662 21.337 11.922 1.00 20.02 ? 26 TYR A CB 1 ATOM 35 C CG . TYR A 1 8 ? 6.356 19.997 11.931 1.00 20.24 ? 26 TYR A CG 1 ATOM 36 C CD1 . TYR A 1 8 ? 5.781 18.907 12.574 1.00 20.34 ? 26 TYR A CD1 1 ATOM 37 C CD2 . TYR A 1 8 ? 7.583 19.820 11.298 1.00 19.66 ? 26 TYR A CD2 1 ATOM 38 C CE1 . TYR A 1 8 ? 6.411 17.667 12.588 1.00 21.20 ? 26 TYR A CE1 1 ATOM 39 C CE2 . TYR A 1 8 ? 8.222 18.587 11.301 1.00 19.96 ? 26 TYR A CE2 1 ATOM 40 C CZ . TYR A 1 8 ? 7.626 17.515 11.953 1.00 20.67 ? 26 TYR A CZ 1 ATOM 41 O OH . TYR A 1 8 ? 8.239 16.292 11.978 1.00 20.31 ? 26 TYR A OH 1 ATOM 42 N N . SER A 1 9 ? 4.724 19.831 9.072 1.00 19.53 ? 27 SER A N 1 ATOM 43 C CA . SER A 1 9 ? 4.134 18.612 8.516 1.00 19.64 ? 27 SER A CA 1 ATOM 44 C C . SER A 1 9 ? 5.064 17.443 8.781 1.00 19.72 ? 27 SER A C 1 ATOM 45 O O . SER A 1 9 ? 6.244 17.506 8.441 1.00 19.34 ? 27 SER A O 1 ATOM 46 C CB . SER A 1 9 ? 3.933 18.759 7.003 1.00 19.73 ? 27 SER A CB 1 ATOM 47 O OG . SER A 1 9 ? 2.982 19.759 6.698 1.00 19.21 ? 27 SER A OG 1 ATOM 48 N N . GLY A 1 10 ? 4.535 16.377 9.380 1.00 20.30 ? 28 GLY A N 1 ATOM 49 C CA . GLY A 1 10 ? 5.334 15.197 9.710 1.00 20.76 ? 28 GLY A CA 1 ATOM 50 C C . GLY A 1 10 ? 5.015 14.658 11.096 1.00 21.54 ? 28 GLY A C 1 ATOM 51 O O . GLY A 1 10 ? 3.991 15.008 11.669 1.00 21.50 ? 28 GLY A O 1 ATOM 52 N N . GLU A 1 11 ? 5.878 13.805 11.649 1.00 22.01 ? 29 GLU A N 1 ATOM 53 C CA . GLU A 1 11 ? 7.071 13.316 10.980 1.00 22.20 ? 29 GLU A CA 1 ATOM 54 C C . GLU A 1 11 ? 6.694 12.101 10.144 1.00 22.11 ? 29 GLU A C 1 ATOM 55 O O . GLU A 1 11 ? 5.920 11.256 10.592 1.00 22.35 ? 29 GLU A O 1 ATOM 56 C CB . GLU A 1 11 ? 8.134 12.947 12.007 1.00 22.54 ? 29 GLU A CB 1 ATOM 57 C CG . GLU A 1 11 ? 9.528 12.764 11.429 1.00 24.19 ? 29 GLU A CG 1 ATOM 58 C CD . GLU A 1 11 ? 10.604 12.714 12.503 1.00 27.22 ? 29 GLU A CD 1 ATOM 59 O OE1 . GLU A 1 11 ? 11.489 13.596 12.500 1.00 28.48 ? 29 GLU A OE1 1 ATOM 60 O OE2 . GLU A 1 11 ? 10.563 11.797 13.356 1.00 28.86 ? 29 GLU A OE2 1 ATOM 61 N N . TYR A 1 12 ? 7.236 12.032 8.930 1.00 21.79 ? 30 TYR A N 1 ATOM 62 C CA . TYR A 1 12 ? 6.890 10.988 7.978 1.00 21.68 ? 30 TYR A CA 1 ATOM 63 C C . TYR A 1 12 ? 8.016 9.976 7.850 1.00 22.10 ? 30 TYR A C 1 ATOM 64 O O . TYR A 1 12 ? 9.086 10.302 7.333 1.00 21.98 ? 30 TYR A O 1 ATOM 65 C CB . TYR A 1 12 ? 6.609 11.589 6.603 1.00 21.34 ? 30 TYR A CB 1 ATOM 66 C CG . TYR A 1 12 ? 5.518 12.635 6.557 1.00 21.33 ? 30 TYR A CG 1 ATOM 67 C CD1 . TYR A 1 12 ? 4.180 12.290 6.775 1.00 20.95 ? 30 TYR A CD1 1 ATOM 68 C CD2 . TYR A 1 12 ? 5.820 13.968 6.263 1.00 20.73 ? 30 TYR A CD2 1 ATOM 69 C CE1 . TYR A 1 12 ? 3.173 13.250 6.715 1.00 22.26 ? 30 TYR A CE1 1 ATOM 70 C CE2 . TYR A 1 12 ? 4.825 14.933 6.198 1.00 21.07 ? 30 TYR A CE2 1 ATOM 71 C CZ . TYR A 1 12 ? 3.499 14.571 6.422 1.00 21.49 ? 30 TYR A CZ 1 ATOM 72 O OH . TYR A 1 12 ? 2.503 15.524 6.354 1.00 20.64 ? 30 TYR A OH 1 ATOM 73 N N . GLY A 1 13 ? 7.759 8.748 8.302 1.00 22.49 ? 31 GLY A N 1 ATOM 74 C CA . GLY A 1 13 ? 8.751 7.671 8.261 1.00 23.25 ? 31 GLY A CA 1 ATOM 75 C C . GLY A 1 13 ? 8.783 6.893 9.565 1.00 23.86 ? 31 GLY A C 1 ATOM 76 O O . GLY A 1 13 ? 7.752 6.737 10.214 1.00 23.75 ? 31 GLY A O 1 ATOM 77 N N . SER A 1 14 ? 9.964 6.413 9.956 1.00 24.45 ? 32 SER A N 1 ATOM 78 C CA . SER A 1 14 ? 10.106 5.609 11.177 1.00 25.28 ? 32 SER A CA 1 ATOM 79 C C . SER A 1 14 ? 10.985 6.225 12.261 1.00 25.30 ? 32 SER A C 1 ATOM 80 O O . SER A 1 14 ? 11.468 7.354 12.128 1.00 25.54 ? 32 SER A O 1 ATOM 81 C CB . SER A 1 14 ? 10.619 4.208 10.847 1.00 25.33 ? 32 SER A CB 1 ATOM 82 O OG . SER A 1 14 ? 9.601 3.427 10.258 1.00 27.52 ? 32 SER A OG 1 ATOM 83 N N . GLY A 1 15 ? 11.177 5.470 13.341 1.00 25.41 ? 33 GLY A N 1 ATOM 84 C CA . GLY A 1 15 ? 11.943 5.935 14.495 1.00 25.20 ? 33 GLY A CA 1 ATOM 85 C C . GLY A 1 15 ? 13.421 5.589 14.464 1.00 25.08 ? 33 GLY A C 1 ATOM 86 O O . GLY A 1 15 ? 14.130 5.831 15.441 1.00 25.04 ? 33 GLY A O 1 ATOM 87 N N . GLY A 1 16 ? 13.885 5.027 13.347 1.00 25.04 ? 34 GLY A N 1 ATOM 88 C CA . GLY A 1 16 ? 15.300 4.677 13.176 1.00 25.02 ? 34 GLY A CA 1 ATOM 89 C C . GLY A 1 16 ? 16.209 5.887 13.044 1.00 25.30 ? 34 GLY A C 1 ATOM 90 O O . GLY A 1 16 ? 15.739 7.018 12.897 1.00 25.39 ? 34 GLY A O 1 ATOM 91 N N . GLY A 1 17 ? 17.517 5.646 13.095 1.00 25.39 ? 35 GLY A N 1 ATOM 92 C CA . GLY A 1 17 ? 18.514 6.696 12.925 1.00 25.38 ? 35 GLY A CA 1 ATOM 93 C C . GLY A 1 17 ? 18.486 7.773 13.989 1.00 25.64 ? 35 GLY A C 1 ATOM 94 O O . GLY A 1 17 ? 17.996 7.558 15.098 1.00 25.81 ? 35 GLY A O 1 ATOM 95 N N . LYS A 1 18 ? 19.008 8.946 13.647 1.00 25.83 ? 36 LYS A N 1 ATOM 96 C CA . LYS A 1 18 ? 19.116 10.040 14.611 1.00 25.98 ? 36 LYS A CA 1 ATOM 97 C C . LYS A 1 18 ? 18.508 11.330 14.066 1.00 25.72 ? 36 LYS A C 1 ATOM 98 O O . LYS A 1 18 ? 18.551 11.587 12.860 1.00 25.82 ? 36 LYS A O 1 ATOM 99 C CB . LYS A 1 18 ? 20.581 10.275 14.997 1.00 26.55 ? 36 LYS A CB 1 ATOM 100 C CG . LYS A 1 18 ? 21.250 9.123 15.754 1.00 27.55 ? 36 LYS A CG 1 ATOM 101 C CD . LYS A 1 18 ? 20.963 9.167 17.254 1.00 29.27 ? 36 LYS A CD 1 ATOM 102 C CE . LYS A 1 18 ? 21.630 8.002 17.988 1.00 29.92 ? 36 LYS A CE 1 ATOM 103 N NZ . LYS A 1 18 ? 23.117 7.954 17.757 1.00 31.11 ? 36 LYS A NZ 1 ATOM 104 N N . ARG A 1 19 ? 17.958 12.135 14.973 1.00 25.09 ? 37 ARG A N 1 ATOM 105 C CA . ARG A 1 19 ? 17.368 13.432 14.653 1.00 24.76 ? 37 ARG A CA 1 ATOM 106 C C . ARG A 1 19 ? 18.352 14.320 13.893 1.00 23.45 ? 37 ARG A C 1 ATOM 107 O O . ARG A 1 19 ? 19.543 14.347 14.202 1.00 23.38 ? 37 ARG A O 1 ATOM 108 C CB . ARG A 1 19 ? 16.916 14.130 15.943 1.00 24.71 ? 37 ARG A CB 1 ATOM 109 C CG . ARG A 1 19 ? 16.389 15.556 15.766 1.00 26.33 ? 37 ARG A CG 1 ATOM 110 C CD . ARG A 1 19 ? 16.404 16.354 17.073 1.00 26.80 ? 37 ARG A CD 1 ATOM 111 N NE . ARG A 1 19 ? 15.722 17.646 16.929 1.00 30.19 ? 37 ARG A NE 1 ATOM 112 C CZ . ARG A 1 19 ? 16.335 18.815 16.742 1.00 31.39 ? 37 ARG A CZ 1 ATOM 113 N NH1 . ARG A 1 19 ? 17.663 18.881 16.678 1.00 32.03 ? 37 ARG A NH1 1 ATOM 114 N NH2 . ARG A 1 19 ? 15.616 19.927 16.621 1.00 32.17 ? 37 ARG A NH2 1 ATOM 115 N N . PHE A 1 20 ? 17.846 15.001 12.870 1.00 22.11 ? 38 PHE A N 1 ATOM 116 C CA . PHE A 1 20 ? 18.545 16.128 12.258 1.00 20.99 ? 38 PHE A CA 1 ATOM 117 C C . PHE A 1 20 ? 17.535 17.252 12.058 1.00 20.58 ? 38 PHE A C 1 ATOM 118 O O . PHE A 1 20 ? 16.339 17.002 11.922 1.00 19.91 ? 38 PHE A O 1 ATOM 119 C CB . PHE A 1 20 ? 19.245 15.740 10.939 1.00 20.52 ? 38 PHE A CB 1 ATOM 120 C CG . PHE A 1 20 ? 18.309 15.574 9.758 1.00 20.06 ? 38 PHE A CG 1 ATOM 121 C CD1 . PHE A 1 20 ? 17.929 16.676 8.986 1.00 18.70 ? 38 PHE A CD1 1 ATOM 122 C CD2 . PHE A 1 20 ? 17.823 14.314 9.410 1.00 18.86 ? 38 PHE A CD2 1 ATOM 123 C CE1 . PHE A 1 20 ? 17.067 16.523 7.899 1.00 18.97 ? 38 PHE A CE1 1 ATOM 124 C CE2 . PHE A 1 20 ? 16.960 14.152 8.321 1.00 18.88 ? 38 PHE A CE2 1 ATOM 125 C CZ . PHE A 1 20 ? 16.580 15.258 7.568 1.00 19.13 ? 38 PHE A CZ 1 ATOM 126 N N . SER A 1 21 ? 18.021 18.487 12.067 1.00 20.78 ? 39 SER A N 1 ATOM 127 C CA . SER A 1 21 ? 17.182 19.649 11.817 1.00 21.04 ? 39 SER A CA 1 ATOM 128 C C . SER A 1 21 ? 17.985 20.724 11.112 1.00 21.20 ? 39 SER A C 1 ATOM 129 O O . SER A 1 21 ? 19.115 21.015 11.506 1.00 21.24 ? 39 SER A O 1 ATOM 130 C CB . SER A 1 21 ? 16.610 20.203 13.123 1.00 21.22 ? 39 SER A CB 1 ATOM 131 O OG . SER A 1 21 ? 15.778 21.328 12.873 1.00 21.57 ? 39 SER A OG 1 ATOM 132 N N . HIS A 1 22 ? 17.400 21.298 10.061 1.00 20.80 ? 40 HIS A N 1 ATOM 133 C CA . HIS A 1 22 ? 17.995 22.435 9.370 1.00 20.77 ? 40 HIS A CA 1 ATOM 134 C C . HIS A 1 22 ? 17.440 23.753 9.894 1.00 21.05 ? 40 HIS A C 1 ATOM 135 O O . HIS A 1 22 ? 17.428 24.757 9.178 1.00 21.07 ? 40 HIS A O 1 ATOM 136 C CB . HIS A 1 22 ? 17.744 22.350 7.861 1.00 20.32 ? 40 HIS A CB 1 ATOM 137 C CG . HIS A 1 22 ? 18.411 21.190 7.195 1.00 19.51 ? 40 HIS A CG 1 ATOM 138 N ND1 . HIS A 1 22 ? 18.171 20.854 5.881 1.00 17.88 ? 40 HIS A ND1 1 ATOM 139 C CD2 . HIS A 1 22 ? 19.304 20.284 7.659 1.00 19.14 ? 40 HIS A CD2 1 ATOM 140 C CE1 . HIS A 1 22 ? 18.897 19.798 5.561 1.00 18.83 ? 40 HIS A CE1 1 ATOM 141 N NE2 . HIS A 1 22 ? 19.591 19.431 6.622 1.00 19.06 ? 40 HIS A NE2 1 ATOM 142 N N . SER A 1 23 ? 16.985 23.741 11.141 1.00 21.57 ? 41 SER A N 1 ATOM 143 C CA . SER A 1 23 ? 16.370 24.907 11.771 1.00 22.67 ? 41 SER A CA 1 ATOM 144 C C . SER A 1 23 ? 17.206 26.194 11.716 1.00 23.03 ? 41 SER A C 1 ATOM 145 O O . SER A 1 23 ? 16.668 27.267 11.463 1.00 23.75 ? 41 SER A O 1 ATOM 146 C CB . SER A 1 23 ? 16.001 24.586 13.215 1.00 22.47 ? 41 SER A CB 1 ATOM 147 O OG . SER A 1 23 ? 15.200 25.617 13.747 1.00 24.37 ? 41 SER A OG 1 ATOM 148 N N . GLY A 1 24 ? 18.508 26.094 11.958 1.00 23.29 ? 42 GLY A N 1 ATOM 149 C CA . GLY A 1 24 ? 19.375 27.278 11.913 1.00 23.50 ? 42 GLY A CA 1 ATOM 150 C C . GLY A 1 24 ? 19.685 27.749 10.500 1.00 23.55 ? 42 GLY A C 1 ATOM 151 O O . GLY A 1 24 ? 19.988 28.929 10.275 1.00 23.96 ? 42 GLY A O 1 ATOM 152 N N . ASN A 1 25 ? 19.592 26.825 9.546 1.00 23.25 ? 43 ASN A N 1 ATOM 153 C CA . ASN A 1 25 ? 20.003 27.075 8.163 1.00 22.85 ? 43 ASN A CA 1 ATOM 154 C C . ASN A 1 25 ? 19.171 28.122 7.413 1.00 22.80 ? 43 ASN A C 1 ATOM 155 O O . ASN A 1 25 ? 19.653 28.720 6.446 1.00 22.28 ? 43 ASN A O 1 ATOM 156 C CB . ASN A 1 25 ? 20.029 25.765 7.372 1.00 22.71 ? 43 ASN A CB 1 ATOM 157 C CG . ASN A 1 25 ? 21.068 24.787 7.888 1.00 23.18 ? 43 ASN A CG 1 ATOM 158 O OD1 . ASN A 1 25 ? 20.893 24.181 8.939 1.00 24.18 ? 43 ASN A OD1 1 ATOM 159 N ND2 . ASN A 1 25 ? 22.152 24.622 7.139 1.00 23.76 ? 43 ASN A ND2 1 ATOM 160 N N . GLN A 1 26 ? 17.926 28.328 7.848 1.00 22.81 ? 44 GLN A N 1 ATOM 161 C CA . GLN A 1 26 ? 17.042 29.332 7.238 1.00 23.35 ? 44 GLN A CA 1 ATOM 162 C C . GLN A 1 26 ? 17.602 30.761 7.310 1.00 23.11 ? 44 GLN A C 1 ATOM 163 O O . GLN A 1 26 ? 17.246 31.605 6.491 1.00 23.30 ? 44 GLN A O 1 ATOM 164 C CB . GLN A 1 26 ? 15.617 29.256 7.817 1.00 23.24 ? 44 GLN A CB 1 ATOM 165 C CG . GLN A 1 26 ? 15.555 28.970 9.318 1.00 24.21 ? 44 GLN A CG 1 ATOM 166 C CD . GLN A 1 26 ? 14.144 28.959 9.874 1.00 24.37 ? 44 GLN A CD 1 ATOM 167 O OE1 . GLN A 1 26 ? 13.172 29.248 9.167 1.00 25.54 ? 44 GLN A OE1 1 ATOM 168 N NE2 . GLN A 1 26 ? 14.023 28.628 11.159 1.00 25.68 ? 44 GLN A NE2 1 ATOM 169 N N . LEU A 1 27 ? 18.494 31.015 8.267 1.00 23.10 ? 45 LEU A N 1 ATOM 170 C CA . LEU A 1 27 ? 19.197 32.305 8.364 1.00 23.22 ? 45 LEU A CA 1 ATOM 171 C C . LEU A 1 27 ? 20.153 32.567 7.191 1.00 22.47 ? 45 LEU A C 1 ATOM 172 O O . LEU A 1 27 ? 20.465 33.720 6.885 1.00 22.84 ? 45 LEU A O 1 ATOM 173 C CB . LEU A 1 27 ? 19.951 32.420 9.697 1.00 23.66 ? 45 LEU A CB 1 ATOM 174 C CG . LEU A 1 27 ? 19.107 32.547 10.974 1.00 24.83 ? 45 LEU A CG 1 ATOM 175 C CD1 . LEU A 1 27 ? 19.879 32.042 12.192 1.00 26.15 ? 45 LEU A CD1 1 ATOM 176 C CD2 . LEU A 1 27 ? 18.614 33.976 11.201 1.00 25.81 ? 45 LEU A CD2 1 ATOM 177 N N . ASP A 1 28 ? 20.608 31.499 6.540 1.00 21.36 ? 46 ASP A N 1 ATOM 178 C CA . ASP A 1 28 ? 21.471 31.606 5.362 1.00 20.41 ? 46 ASP A CA 1 ATOM 179 C C . ASP A 1 28 ? 20.712 32.099 4.131 1.00 19.25 ? 46 ASP A C 1 ATOM 180 O O . ASP A 1 28 ? 21.306 32.678 3.220 1.00 18.79 ? 46 ASP A O 1 ATOM 181 C CB . ASP A 1 28 ? 22.129 30.258 5.040 1.00 20.78 ? 46 ASP A CB 1 ATOM 182 C CG . ASP A 1 28 ? 23.052 29.776 6.137 1.00 23.08 ? 46 ASP A CG 1 ATOM 183 O OD1 . ASP A 1 28 ? 23.757 30.619 6.736 1.00 24.71 ? 46 ASP A OD1 1 ATOM 184 O OD2 . ASP A 1 28 ? 23.088 28.544 6.386 1.00 26.44 ? 46 ASP A OD2 1 ATOM 185 N N . GLY A 1 29 ? 19.406 31.844 4.097 1.00 17.81 ? 47 GLY A N 1 ATOM 186 C CA . GLY A 1 29 ? 18.570 32.302 2.994 1.00 16.34 ? 47 GLY A CA 1 ATOM 187 C C . GLY A 1 29 ? 17.492 31.309 2.603 1.00 15.43 ? 47 GLY A C 1 ATOM 188 O O . GLY A 1 29 ? 17.338 30.266 3.243 1.00 14.89 ? 47 GLY A O 1 ATOM 189 N N . PRO A 1 30 ? 16.736 31.623 1.537 1.00 14.86 ? 48 PRO A N 1 ATOM 190 C CA . PRO A 1 30 ? 15.669 30.720 1.127 1.00 14.30 ? 48 PRO A CA 1 ATOM 191 C C . PRO A 1 30 ? 16.291 29.470 0.511 1.00 13.80 ? 48 PRO A C 1 ATOM 192 O O . PRO A 1 30 ? 17.479 29.476 0.179 1.00 13.57 ? 48 PRO A O 1 ATOM 193 C CB . PRO A 1 30 ? 14.917 31.529 0.069 1.00 14.37 ? 48 PRO A CB 1 ATOM 194 C CG . PRO A 1 30 ? 15.979 32.441 -0.526 1.00 14.85 ? 48 PRO A CG 1 ATOM 195 C CD . PRO A 1 30 ? 16.856 32.797 0.647 1.00 14.94 ? 48 PRO A CD 1 ATOM 196 N N . ILE A 1 31 ? 15.506 28.408 0.380 1.00 13.24 ? 49 ILE A N 1 ATOM 197 C CA . ILE A 1 31 ? 15.974 27.205 -0.288 1.00 12.90 ? 49 ILE A CA 1 ATOM 198 C C . ILE A 1 31 ? 16.209 27.534 -1.756 1.00 12.96 ? 49 ILE A C 1 ATOM 199 O O . ILE A 1 31 ? 15.340 28.103 -2.415 1.00 13.24 ? 49 ILE A O 1 ATOM 200 C CB . ILE A 1 31 ? 14.969 26.034 -0.118 1.00 12.88 ? 49 ILE A CB 1 ATOM 201 C CG1 . ILE A 1 31 ? 14.947 25.592 1.353 1.00 12.37 ? 49 ILE A CG1 1 ATOM 202 C CG2 . ILE A 1 31 ? 15.322 24.885 -1.067 1.00 11.99 ? 49 ILE A CG2 1 ATOM 203 C CD1 . ILE A 1 31 ? 13.816 24.660 1.746 1.00 12.66 ? 49 ILE A CD1 1 ATOM 204 N N . THR A 1 32 ? 17.391 27.186 -2.254 1.00 13.06 ? 50 THR A N 1 ATOM 205 C CA . THR A 1 32 ? 17.780 27.513 -3.623 1.00 13.13 ? 50 THR A CA 1 ATOM 206 C C . THR A 1 32 ? 18.120 26.267 -4.446 1.00 13.76 ? 50 THR A C 1 ATOM 207 O O . THR A 1 32 ? 18.223 26.339 -5.678 1.00 13.53 ? 50 THR A O 1 ATOM 208 C CB . THR A 1 32 ? 18.984 28.479 -3.642 1.00 13.21 ? 50 THR A CB 1 ATOM 209 O OG1 . THR A 1 32 ? 20.035 27.939 -2.834 1.00 13.29 ? 50 THR A OG1 1 ATOM 210 C CG2 . THR A 1 32 ? 18.585 29.854 -3.092 1.00 12.09 ? 50 THR A CG2 1 ATOM 211 N N . ALA A 1 33 ? 18.285 25.131 -3.762 1.00 13.58 ? 51 ALA A N 1 ATOM 212 C CA . ALA A 1 33 ? 18.712 23.886 -4.404 1.00 13.63 ? 51 ALA A CA 1 ATOM 213 C C . ALA A 1 33 ? 18.461 22.662 -3.530 1.00 13.65 ? 51 ALA A C 1 ATOM 214 O O . ALA A 1 33 ? 18.390 22.761 -2.299 1.00 13.34 ? 51 ALA A O 1 ATOM 215 C CB . ALA A 1 33 ? 20.191 23.958 -4.785 1.00 13.42 ? 51 ALA A CB 1 ATOM 216 N N . LEU A 1 34 ? 18.341 21.509 -4.185 1.00 13.72 ? 52 LEU A N 1 ATOM 217 C CA . LEU A 1 34 ? 18.120 20.245 -3.497 1.00 13.94 ? 52 LEU A CA 1 ATOM 218 C C . LEU A 1 34 ? 19.113 19.206 -3.973 1.00 14.19 ? 52 LEU A C 1 ATOM 219 O O . LEU A 1 34 ? 19.436 19.135 -5.168 1.00 14.76 ? 52 LEU A O 1 ATOM 220 C CB . LEU A 1 34 ? 16.693 19.732 -3.742 1.00 14.03 ? 52 LEU A CB 1 ATOM 221 C CG . LEU A 1 34 ? 15.511 20.642 -3.395 1.00 13.64 ? 52 LEU A CG 1 ATOM 222 C CD1 . LEU A 1 34 ? 14.247 20.155 -4.091 1.00 13.16 ? 52 LEU A CD1 1 ATOM 223 C CD2 . LEU A 1 34 ? 15.315 20.740 -1.876 1.00 13.36 ? 52 LEU A CD2 1 ATOM 224 N N . ARG A 1 35 ? 19.613 18.422 -3.028 1.00 13.86 ? 53 ARG A N 1 ATOM 225 C CA . ARG A 1 35 ? 20.389 17.230 -3.329 1.00 13.98 ? 53 ARG A CA 1 ATOM 226 C C . ARG A 1 35 ? 19.726 16.059 -2.636 1.00 13.86 ? 53 ARG A C 1 ATOM 227 O O . ARG A 1 35 ? 19.470 16.110 -1.430 1.00 13.99 ? 53 ARG A O 1 ATOM 228 C CB . ARG A 1 35 ? 21.832 17.369 -2.848 1.00 13.99 ? 53 ARG A CB 1 ATOM 229 C CG . ARG A 1 35 ? 22.738 18.139 -3.774 1.00 13.06 ? 53 ARG A CG 1 ATOM 230 C CD . ARG A 1 35 ? 24.098 18.342 -3.123 1.00 14.07 ? 53 ARG A CD 1 ATOM 231 N NE . ARG A 1 35 ? 25.026 19.062 -3.990 1.00 13.43 ? 53 ARG A NE 1 ATOM 232 C CZ . ARG A 1 35 ? 26.212 19.533 -3.604 1.00 14.14 ? 53 ARG A CZ 1 ATOM 233 N NH1 . ARG A 1 35 ? 26.634 19.362 -2.366 1.00 12.69 ? 53 ARG A NH1 1 ATOM 234 N NH2 . ARG A 1 35 ? 26.987 20.171 -4.473 1.00 14.38 ? 53 ARG A NH2 1 ATOM 235 N N . VAL A 1 36 ? 19.415 15.023 -3.407 1.00 14.00 ? 54 VAL A N 1 ATOM 236 C CA . VAL A 1 36 ? 18.805 13.807 -2.874 1.00 14.17 ? 54 VAL A CA 1 ATOM 237 C C . VAL A 1 36 ? 19.606 12.621 -3.417 1.00 14.53 ? 54 VAL A C 1 ATOM 238 O O . VAL A 1 36 ? 19.752 12.474 -4.638 1.00 14.65 ? 54 VAL A O 1 ATOM 239 C CB . VAL A 1 36 ? 17.299 13.707 -3.269 1.00 14.40 ? 54 VAL A CB 1 ATOM 240 C CG1 . VAL A 1 36 ? 16.633 12.474 -2.658 1.00 13.55 ? 54 VAL A CG1 1 ATOM 241 C CG2 . VAL A 1 36 ? 16.539 14.984 -2.861 1.00 14.01 ? 54 VAL A CG2 1 ATOM 242 N N . ARG A 1 37 ? 20.174 11.819 -2.515 1.00 14.60 ? 55 ARG A N 1 ATOM 243 C CA . ARG A 1 37 ? 20.873 10.598 -2.911 1.00 14.89 ? 55 ARG A CA 1 ATOM 244 C C . ARG A 1 37 ? 19.863 9.458 -2.880 1.00 15.41 ? 55 ARG A C 1 ATOM 245 O O . ARG A 1 37 ? 19.141 9.284 -1.889 1.00 15.03 ? 55 ARG A O 1 ATOM 246 C CB . ARG A 1 37 ? 22.077 10.295 -2.004 1.00 14.56 ? 55 ARG A CB 1 ATOM 247 C CG . ARG A 1 37 ? 22.946 9.160 -2.535 1.00 14.11 ? 55 ARG A CG 1 ATOM 248 C CD . ARG A 1 37 ? 24.201 8.875 -1.694 1.00 15.09 ? 55 ARG A CD 1 ATOM 249 N NE . ARG A 1 37 ? 25.091 10.034 -1.583 1.00 16.05 ? 55 ARG A NE 1 ATOM 250 C CZ . ARG A 1 37 ? 25.923 10.452 -2.542 1.00 16.33 ? 55 ARG A CZ 1 ATOM 251 N NH1 . ARG A 1 37 ? 26.008 9.802 -3.696 1.00 14.82 ? 55 ARG A NH1 1 ATOM 252 N NH2 . ARG A 1 37 ? 26.679 11.524 -2.340 1.00 16.01 ? 55 ARG A NH2 1 ATOM 253 N N . VAL A 1 38 ? 19.779 8.717 -3.983 1.00 16.24 ? 56 VAL A N 1 ATOM 254 C CA . VAL A 1 38 ? 18.764 7.674 -4.121 1.00 17.33 ? 56 VAL A CA 1 ATOM 255 C C . VAL A 1 38 ? 19.362 6.347 -4.599 1.00 17.89 ? 56 VAL A C 1 ATOM 256 O O . VAL A 1 38 ? 20.223 6.329 -5.488 1.00 18.03 ? 56 VAL A O 1 ATOM 257 C CB . VAL A 1 38 ? 17.590 8.105 -5.067 1.00 17.58 ? 56 VAL A CB 1 ATOM 258 C CG1 . VAL A 1 38 ? 17.241 9.569 -4.904 1.00 17.17 ? 56 VAL A CG1 1 ATOM 259 C CG2 . VAL A 1 38 ? 17.920 7.832 -6.503 1.00 18.79 ? 56 VAL A CG2 1 ATOM 260 N N . ASN A 1 39 ? 18.915 5.238 -4.006 1.00 18.18 ? 57 ASN A N 1 ATOM 261 C CA . ASN A 1 39 ? 19.285 3.915 -4.529 1.00 18.54 ? 57 ASN A CA 1 ATOM 262 C C . ASN A 1 39 ? 18.091 3.159 -5.122 1.00 18.76 ? 57 ASN A C 1 ATOM 263 O O . ASN A 1 39 ? 17.068 3.764 -5.458 1.00 18.68 ? 57 ASN A O 1 ATOM 264 C CB . ASN A 1 39 ? 20.067 3.074 -3.495 1.00 18.40 ? 57 ASN A CB 1 ATOM 265 C CG . ASN A 1 39 ? 19.240 2.686 -2.282 1.00 18.54 ? 57 ASN A CG 1 ATOM 266 O OD1 . ASN A 1 39 ? 18.011 2.727 -2.298 1.00 19.90 ? 57 ASN A OD1 1 ATOM 267 N ND2 . ASN A 1 39 ? 19.923 2.290 -1.215 1.00 19.29 ? 57 ASN A ND2 1 ATOM 268 N N . THR A 1 40 ? 18.234 1.842 -5.256 1.00 18.94 ? 58 THR A N 1 ATOM 269 C CA . THR A 1 40 ? 17.190 0.996 -5.824 1.00 19.09 ? 58 THR A CA 1 ATOM 270 C C . THR A 1 40 ? 15.851 1.181 -5.108 1.00 18.46 ? 58 THR A C 1 ATOM 271 O O . THR A 1 40 ? 14.828 1.331 -5.761 1.00 18.32 ? 58 THR A O 1 ATOM 272 C CB . THR A 1 40 ? 17.622 -0.508 -5.828 1.00 19.46 ? 58 THR A CB 1 ATOM 273 O OG1 . THR A 1 40 ? 18.864 -0.643 -6.528 1.00 20.87 ? 58 THR A OG1 1 ATOM 274 C CG2 . THR A 1 40 ? 16.582 -1.380 -6.517 1.00 19.82 ? 58 THR A CG2 1 ATOM 275 N N . TYR A 1 41 ? 15.860 1.203 -3.773 1.00 18.16 ? 59 TYR A N 1 ATOM 276 C CA . TYR A 1 41 ? 14.604 1.269 -3.016 1.00 17.78 ? 59 TYR A CA 1 ATOM 277 C C . TYR A 1 41 ? 14.337 2.505 -2.153 1.00 17.58 ? 59 TYR A C 1 ATOM 278 O O . TYR A 1 41 ? 13.187 2.746 -1.775 1.00 17.59 ? 59 TYR A O 1 ATOM 279 C CB . TYR A 1 41 ? 14.424 0.005 -2.165 1.00 18.13 ? 59 TYR A CB 1 ATOM 280 C CG . TYR A 1 41 ? 14.440 -1.268 -2.969 1.00 18.33 ? 59 TYR A CG 1 ATOM 281 C CD1 . TYR A 1 41 ? 13.437 -1.540 -3.902 1.00 19.13 ? 59 TYR A CD1 1 ATOM 282 C CD2 . TYR A 1 41 ? 15.463 -2.197 -2.810 1.00 19.55 ? 59 TYR A CD2 1 ATOM 283 C CE1 . TYR A 1 41 ? 13.457 -2.711 -4.663 1.00 19.72 ? 59 TYR A CE1 1 ATOM 284 C CE2 . TYR A 1 41 ? 15.489 -3.380 -3.555 1.00 19.66 ? 59 TYR A CE2 1 ATOM 285 C CZ . TYR A 1 41 ? 14.482 -3.634 -4.478 1.00 19.85 ? 59 TYR A CZ 1 ATOM 286 O OH . TYR A 1 41 ? 14.508 -4.804 -5.223 1.00 18.98 ? 59 TYR A OH 1 ATOM 287 N N . TYR A 1 42 ? 15.367 3.288 -1.841 1.00 17.14 ? 60 TYR A N 1 ATOM 288 C CA . TYR A 1 42 ? 15.239 4.314 -0.797 1.00 16.70 ? 60 TYR A CA 1 ATOM 289 C C . TYR A 1 42 ? 15.781 5.694 -1.155 1.00 16.08 ? 60 TYR A C 1 ATOM 290 O O . TYR A 1 42 ? 16.523 5.860 -2.124 1.00 15.20 ? 60 TYR A O 1 ATOM 291 C CB . TYR A 1 42 ? 15.939 3.844 0.491 1.00 17.51 ? 60 TYR A CB 1 ATOM 292 C CG . TYR A 1 42 ? 15.528 2.472 0.971 1.00 18.13 ? 60 TYR A CG 1 ATOM 293 C CD1 . TYR A 1 42 ? 14.206 2.203 1.316 1.00 18.50 ? 60 TYR A CD1 1 ATOM 294 C CD2 . TYR A 1 42 ? 16.463 1.444 1.090 1.00 19.06 ? 60 TYR A CD2 1 ATOM 295 C CE1 . TYR A 1 42 ? 13.822 0.945 1.749 1.00 19.52 ? 60 TYR A CE1 1 ATOM 296 C CE2 . TYR A 1 42 ? 16.087 0.180 1.532 1.00 19.45 ? 60 TYR A CE2 1 ATOM 297 C CZ . TYR A 1 42 ? 14.763 -0.058 1.857 1.00 19.58 ? 60 TYR A CZ 1 ATOM 298 O OH . TYR A 1 42 ? 14.369 -1.299 2.297 1.00 21.31 ? 60 TYR A OH 1 ATOM 299 N N . ILE A 1 43 ? 15.386 6.678 -0.347 1.00 15.59 ? 61 ILE A N 1 ATOM 300 C CA . ILE A 1 43 ? 16.112 7.941 -0.225 1.00 14.95 ? 61 ILE A CA 1 ATOM 301 C C . ILE A 1 43 ? 17.245 7.712 0.777 1.00 14.50 ? 61 ILE A C 1 ATOM 302 O O . ILE A 1 43 ? 17.014 7.459 1.970 1.00 13.71 ? 61 ILE A O 1 ATOM 303 C CB . ILE A 1 43 ? 15.210 9.097 0.280 1.00 15.05 ? 61 ILE A CB 1 ATOM 304 C CG1 . ILE A 1 43 ? 13.967 9.273 -0.606 1.00 15.71 ? 61 ILE A CG1 1 ATOM 305 C CG2 . ILE A 1 43 ? 16.012 10.399 0.417 1.00 14.94 ? 61 ILE A CG2 1 ATOM 306 C CD1 . ILE A 1 43 ? 14.230 9.682 -2.035 1.00 15.17 ? 61 ILE A CD1 1 ATOM 307 N N . VAL A 1 44 ? 18.466 7.801 0.268 1.00 14.19 ? 62 VAL A N 1 ATOM 308 C CA . VAL A 1 44 ? 19.678 7.490 1.018 1.00 14.09 ? 62 VAL A CA 1 ATOM 309 C C . VAL A 1 44 ? 20.164 8.691 1.826 1.00 14.05 ? 62 VAL A C 1 ATOM 310 O O . VAL A 1 44 ? 20.556 8.550 2.979 1.00 13.63 ? 62 VAL A O 1 ATOM 311 C CB . VAL A 1 44 ? 20.801 7.029 0.050 1.00 14.13 ? 62 VAL A CB 1 ATOM 312 C CG1 . VAL A 1 44 ? 22.089 6.733 0.800 1.00 14.41 ? 62 VAL A CG1 1 ATOM 313 C CG2 . VAL A 1 44 ? 20.340 5.810 -0.773 1.00 14.75 ? 62 VAL A CG2 1 ATOM 314 N N . GLY A 1 45 ? 20.134 9.873 1.212 1.00 14.02 ? 63 GLY A N 1 ATOM 315 C CA . GLY A 1 45 ? 20.696 11.059 1.831 1.00 13.76 ? 63 GLY A CA 1 ATOM 316 C C . GLY A 1 45 ? 20.090 12.348 1.310 1.00 14.09 ? 63 GLY A C 1 ATOM 317 O O . GLY A 1 45 ? 19.484 12.376 0.232 1.00 13.90 ? 63 GLY A O 1 ATOM 318 N N . LEU A 1 46 ? 20.260 13.416 2.084 1.00 13.69 ? 64 LEU A N 1 ATOM 319 C CA . LEU A 1 46 ? 19.677 14.701 1.754 1.00 13.86 ? 64 LEU A CA 1 ATOM 320 C C . LEU A 1 46 ? 20.634 15.836 2.047 1.00 13.89 ? 64 LEU A C 1 ATOM 321 O O . LEU A 1 46 ? 21.364 15.810 3.043 1.00 13.61 ? 64 LEU A O 1 ATOM 322 C CB . LEU A 1 46 ? 18.387 14.936 2.549 1.00 13.86 ? 64 LEU A CB 1 ATOM 323 C CG . LEU A 1 46 ? 17.146 14.116 2.182 1.00 14.21 ? 64 LEU A CG 1 ATOM 324 C CD1 . LEU A 1 46 ? 16.131 14.143 3.314 1.00 13.97 ? 64 LEU A CD1 1 ATOM 325 C CD2 . LEU A 1 46 ? 16.524 14.597 0.875 1.00 14.49 ? 64 LEU A CD2 1 ATOM 326 N N . GLN A 1 47 ? 20.593 16.840 1.179 1.00 13.58 ? 65 GLN A N 1 ATOM 327 C CA . GLN A 1 47 ? 21.262 18.112 1.412 1.00 13.80 ? 65 GLN A CA 1 ATOM 328 C C . GLN A 1 47 ? 20.367 19.197 0.830 1.00 13.79 ? 65 GLN A C 1 ATOM 329 O O . GLN A 1 47 ? 19.739 18.988 -0.221 1.00 14.05 ? 65 GLN A O 1 ATOM 330 C CB . GLN A 1 47 ? 22.621 18.122 0.714 1.00 13.78 ? 65 GLN A CB 1 ATOM 331 C CG . GLN A 1 47 ? 23.746 18.701 1.543 1.00 13.87 ? 65 GLN A CG 1 ATOM 332 C CD . GLN A 1 47 ? 25.114 18.472 0.923 1.00 14.15 ? 65 GLN A CD 1 ATOM 333 O OE1 . GLN A 1 47 ? 25.247 17.793 -0.102 1.00 15.19 ? 65 GLN A OE1 1 ATOM 334 N NE2 . GLN A 1 47 ? 26.141 19.045 1.541 1.00 12.18 ? 65 GLN A NE2 1 ATOM 335 N N . VAL A 1 48 ? 20.285 20.335 1.516 1.00 13.48 ? 66 VAL A N 1 ATOM 336 C CA . VAL A 1 48 ? 19.499 21.476 1.049 1.00 13.56 ? 66 VAL A CA 1 ATOM 337 C C . VAL A 1 48 ? 20.362 22.750 1.077 1.00 13.91 ? 66 VAL A C 1 ATOM 338 O O . VAL A 1 48 ? 21.083 22.999 2.044 1.00 14.13 ? 66 VAL A O 1 ATOM 339 C CB . VAL A 1 48 ? 18.188 21.668 1.881 1.00 13.58 ? 66 VAL A CB 1 ATOM 340 C CG1 . VAL A 1 48 ? 17.388 22.882 1.392 1.00 12.93 ? 66 VAL A CG1 1 ATOM 341 C CG2 . VAL A 1 48 ? 17.305 20.411 1.835 1.00 13.85 ? 66 VAL A CG2 1 ATOM 342 N N . ARG A 1 49 ? 20.293 23.539 0.008 1.00 14.43 ? 67 ARG A N 1 ATOM 343 C CA . ARG A 1 49 ? 21.042 24.794 -0.097 1.00 15.18 ? 67 ARG A CA 1 ATOM 344 C C . ARG A 1 49 ? 20.148 25.940 0.365 1.00 14.94 ? 67 ARG A C 1 ATOM 345 O O . ARG A 1 49 ? 19.075 26.157 -0.194 1.00 15.16 ? 67 ARG A O 1 ATOM 346 C CB . ARG A 1 49 ? 21.506 25.016 -1.539 1.00 14.83 ? 67 ARG A CB 1 ATOM 347 C CG . ARG A 1 49 ? 22.604 26.055 -1.738 1.00 15.76 ? 67 ARG A CG 1 ATOM 348 C CD . ARG A 1 49 ? 23.062 26.036 -3.196 1.00 16.24 ? 67 ARG A CD 1 ATOM 349 N NE . ARG A 1 49 ? 24.087 27.029 -3.529 1.00 18.60 ? 67 ARG A NE 1 ATOM 350 C CZ . ARG A 1 49 ? 23.864 28.143 -4.235 1.00 20.27 ? 67 ARG A CZ 1 ATOM 351 N NH1 . ARG A 1 49 ? 22.645 28.435 -4.681 1.00 19.49 ? 67 ARG A NH1 1 ATOM 352 N NH2 . ARG A 1 49 ? 24.866 28.972 -4.497 1.00 20.26 ? 67 ARG A NH2 1 ATOM 353 N N . TYR A 1 50 ? 20.577 26.635 1.413 1.00 14.83 ? 68 TYR A N 1 ATOM 354 C CA . TYR A 1 50 ? 19.851 27.781 1.941 1.00 15.21 ? 68 TYR A CA 1 ATOM 355 C C . TYR A 1 50 ? 20.648 29.028 1.581 1.00 15.76 ? 68 TYR A C 1 ATOM 356 O O . TYR A 1 50 ? 21.789 29.197 2.031 1.00 15.43 ? 68 TYR A O 1 ATOM 357 C CB . TYR A 1 50 ? 19.656 27.660 3.458 1.00 14.86 ? 68 TYR A CB 1 ATOM 358 C CG . TYR A 1 50 ? 18.878 26.426 3.873 1.00 14.65 ? 68 TYR A CG 1 ATOM 359 C CD1 . TYR A 1 50 ? 17.497 26.473 4.020 1.00 14.61 ? 68 TYR A CD1 1 ATOM 360 C CD2 . TYR A 1 50 ? 19.523 25.207 4.097 1.00 13.96 ? 68 TYR A CD2 1 ATOM 361 C CE1 . TYR A 1 50 ? 16.777 25.347 4.389 1.00 13.75 ? 68 TYR A CE1 1 ATOM 362 C CE2 . TYR A 1 50 ? 18.810 24.074 4.488 1.00 13.15 ? 68 TYR A CE2 1 ATOM 363 C CZ . TYR A 1 50 ? 17.432 24.158 4.623 1.00 13.92 ? 68 TYR A CZ 1 ATOM 364 O OH . TYR A 1 50 ? 16.699 23.050 4.973 1.00 13.66 ? 68 TYR A OH 1 ATOM 365 N N . GLY A 1 51 ? 20.056 29.878 0.747 1.00 16.06 ? 69 GLY A N 1 ATOM 366 C CA . GLY A 1 51 ? 20.807 30.942 0.099 1.00 17.25 ? 69 GLY A CA 1 ATOM 367 C C . GLY A 1 51 ? 21.961 30.312 -0.666 1.00 18.23 ? 69 GLY A C 1 ATOM 368 O O . GLY A 1 51 ? 21.753 29.427 -1.497 1.00 18.22 ? 69 GLY A O 1 ATOM 369 N N . LYS A 1 52 ? 23.183 30.733 -0.353 1.00 18.97 ? 70 LYS A N 1 ATOM 370 C CA . LYS A 1 52 ? 24.366 30.262 -1.078 1.00 19.99 ? 70 LYS A CA 1 ATOM 371 C C . LYS A 1 52 ? 25.058 29.077 -0.396 1.00 19.73 ? 70 LYS A C 1 ATOM 372 O O . LYS A 1 52 ? 26.054 28.558 -0.909 1.00 20.42 ? 70 LYS A O 1 ATOM 373 C CB . LYS A 1 52 ? 25.358 31.419 -1.270 1.00 19.82 ? 70 LYS A CB 1 ATOM 374 C CG . LYS A 1 52 ? 24.863 32.506 -2.250 1.00 21.49 ? 70 LYS A CG 1 ATOM 375 C CD . LYS A 1 52 ? 25.852 33.677 -2.382 1.00 21.71 ? 70 LYS A CD 1 ATOM 376 C CE . LYS A 1 52 ? 25.782 34.640 -1.183 1.00 24.70 ? 70 LYS A CE 1 ATOM 377 N NZ . LYS A 1 52 ? 26.684 35.833 -1.350 1.00 25.68 ? 70 LYS A NZ 1 ATOM 378 N N . VAL A 1 53 ? 24.522 28.648 0.745 1.00 19.49 ? 71 VAL A N 1 ATOM 379 C CA . VAL A 1 53 ? 25.198 27.685 1.619 1.00 19.05 ? 71 VAL A CA 1 ATOM 380 C C . VAL A 1 53 ? 24.471 26.335 1.708 1.00 18.74 ? 71 VAL A C 1 ATOM 381 O O . VAL A 1 53 ? 23.324 26.262 2.169 1.00 18.45 ? 71 VAL A O 1 ATOM 382 C CB . VAL A 1 53 ? 25.358 28.245 3.062 1.00 19.08 ? 71 VAL A CB 1 ATOM 383 C CG1 . VAL A 1 53 ? 26.288 27.356 3.885 1.00 19.45 ? 71 VAL A CG1 1 ATOM 384 C CG2 . VAL A 1 53 ? 25.879 29.697 3.044 1.00 19.58 ? 71 VAL A CG2 1 ATOM 385 N N . TRP A 1 54 ? 25.161 25.269 1.304 1.00 18.00 ? 72 TRP A N 1 ATOM 386 C CA . TRP A 1 54 ? 24.653 23.906 1.474 1.00 17.49 ? 72 TRP A CA 1 ATOM 387 C C . TRP A 1 54 ? 24.599 23.509 2.945 1.00 17.60 ? 72 TRP A C 1 ATOM 388 O O . TRP A 1 54 ? 25.525 23.803 3.696 1.00 17.40 ? 72 TRP A O 1 ATOM 389 C CB . TRP A 1 54 ? 25.529 22.911 0.718 1.00 16.75 ? 72 TRP A CB 1 ATOM 390 C CG . TRP A 1 54 ? 25.281 22.905 -0.760 1.00 16.23 ? 72 TRP A CG 1 ATOM 391 C CD1 . TRP A 1 54 ? 26.083 23.430 -1.730 1.00 14.89 ? 72 TRP A CD1 1 ATOM 392 C CD2 . TRP A 1 54 ? 24.148 22.346 -1.434 1.00 15.45 ? 72 TRP A CD2 1 ATOM 393 N NE1 . TRP A 1 54 ? 25.523 23.233 -2.966 1.00 14.96 ? 72 TRP A NE1 1 ATOM 394 C CE2 . TRP A 1 54 ? 24.333 22.569 -2.814 1.00 15.19 ? 72 TRP A CE2 1 ATOM 395 C CE3 . TRP A 1 54 ? 22.991 21.680 -1.003 1.00 15.26 ? 72 TRP A CE3 1 ATOM 396 C CZ2 . TRP A 1 54 ? 23.405 22.147 -3.773 1.00 15.58 ? 72 TRP A CZ2 1 ATOM 397 C CZ3 . TRP A 1 54 ? 22.069 21.266 -1.951 1.00 15.26 ? 72 TRP A CZ3 1 ATOM 398 C CH2 . TRP A 1 54 ? 22.279 21.504 -3.322 1.00 15.53 ? 72 TRP A CH2 1 ATOM 399 N N . SER A 1 55 ? 23.508 22.850 3.350 1.00 17.65 ? 73 SER A N 1 ATOM 400 C CA . SER A 1 55 ? 23.411 22.227 4.676 1.00 17.77 ? 73 SER A CA 1 ATOM 401 C C . SER A 1 55 ? 24.460 21.118 4.836 1.00 18.02 ? 73 SER A C 1 ATOM 402 O O . SER A 1 55 ? 25.052 20.679 3.855 1.00 18.18 ? 73 SER A O 1 ATOM 403 C CB . SER A 1 55 ? 22.010 21.638 4.887 1.00 17.82 ? 73 SER A CB 1 ATOM 404 O OG . SER A 1 55 ? 21.738 20.589 3.957 1.00 17.35 ? 73 SER A OG 1 ATOM 405 N N . ASP A 1 56 ? 24.695 20.681 6.069 1.00 18.55 ? 74 ASP A N 1 ATOM 406 C CA . ASP A 1 56 ? 25.527 19.508 6.325 1.00 19.14 ? 74 ASP A CA 1 ATOM 407 C C . ASP A 1 56 ? 24.818 18.295 5.737 1.00 18.59 ? 74 ASP A C 1 ATOM 408 O O . ASP A 1 56 ? 23.615 18.131 5.914 1.00 19.06 ? 74 ASP A O 1 ATOM 409 C CB . ASP A 1 56 ? 25.731 19.289 7.834 1.00 19.83 ? 74 ASP A CB 1 ATOM 410 C CG . ASP A 1 56 ? 26.563 20.384 8.495 1.00 21.96 ? 74 ASP A CG 1 ATOM 411 O OD1 . ASP A 1 56 ? 27.258 21.147 7.784 1.00 23.99 ? 74 ASP A OD1 1 ATOM 412 O OD2 . ASP A 1 56 ? 26.521 20.471 9.746 1.00 24.84 ? 74 ASP A OD2 1 ATOM 413 N N . TYR A 1 57 ? 25.553 17.457 5.027 1.00 18.03 ? 75 TYR A N 1 ATOM 414 C CA . TYR A 1 57 ? 24.958 16.289 4.401 1.00 17.58 ? 75 TYR A CA 1 ATOM 415 C C . TYR A 1 57 ? 24.436 15.335 5.471 1.00 17.63 ? 75 TYR A C 1 ATOM 416 O O . TYR A 1 57 ? 25.135 15.045 6.444 1.00 17.78 ? 75 TYR A O 1 ATOM 417 C CB . TYR A 1 57 ? 25.981 15.596 3.497 1.00 17.13 ? 75 TYR A CB 1 ATOM 418 C CG . TYR A 1 57 ? 25.442 14.378 2.779 1.00 16.42 ? 75 TYR A CG 1 ATOM 419 C CD1 . TYR A 1 57 ? 24.861 14.491 1.510 1.00 15.77 ? 75 TYR A CD1 1 ATOM 420 C CD2 . TYR A 1 57 ? 25.517 13.111 3.362 1.00 14.59 ? 75 TYR A CD2 1 ATOM 421 C CE1 . TYR A 1 57 ? 24.364 13.374 0.849 1.00 14.71 ? 75 TYR A CE1 1 ATOM 422 C CE2 . TYR A 1 57 ? 25.026 11.990 2.707 1.00 13.45 ? 75 TYR A CE2 1 ATOM 423 C CZ . TYR A 1 57 ? 24.452 12.128 1.460 1.00 14.88 ? 75 TYR A CZ 1 ATOM 424 O OH . TYR A 1 57 ? 23.970 11.019 0.821 1.00 15.60 ? 75 TYR A OH 1 ATOM 425 N N . VAL A 1 58 ? 23.198 14.874 5.307 1.00 17.47 ? 76 VAL A N 1 ATOM 426 C CA . VAL A 1 58 ? 22.661 13.839 6.188 1.00 17.27 ? 76 VAL A CA 1 ATOM 427 C C . VAL A 1 58 ? 22.309 12.572 5.410 1.00 17.37 ? 76 VAL A C 1 ATOM 428 O O . VAL A 1 58 ? 21.972 12.628 4.225 1.00 16.68 ? 76 VAL A O 1 ATOM 429 C CB . VAL A 1 58 ? 21.449 14.333 7.048 1.00 17.62 ? 76 VAL A CB 1 ATOM 430 C CG1 . VAL A 1 58 ? 21.900 15.389 8.064 1.00 17.03 ? 76 VAL A CG1 1 ATOM 431 C CG2 . VAL A 1 58 ? 20.302 14.845 6.170 1.00 17.15 ? 76 VAL A CG2 1 ATOM 432 N N . GLY A 1 59 ? 22.408 11.429 6.080 1.00 17.66 ? 77 GLY A N 1 ATOM 433 C CA . GLY A 1 59 ? 22.129 10.148 5.438 1.00 18.23 ? 77 GLY A CA 1 ATOM 434 C C . GLY A 1 59 ? 23.391 9.419 5.046 1.00 18.42 ? 77 GLY A C 1 ATOM 435 O O . GLY A 1 59 ? 24.475 9.757 5.510 1.00 18.71 ? 77 GLY A O 1 ATOM 436 N N . GLY A 1 60 ? 23.247 8.425 4.176 1.00 18.73 ? 78 GLY A N 1 ATOM 437 C CA . GLY A 1 60 ? 24.348 7.526 3.843 1.00 19.14 ? 78 GLY A CA 1 ATOM 438 C C . GLY A 1 60 ? 24.972 7.777 2.488 1.00 19.67 ? 78 GLY A C 1 ATOM 439 O O . GLY A 1 60 ? 24.704 8.796 1.844 1.00 19.34 ? 78 GLY A O 1 ATOM 440 N N . ARG A 1 61 ? 25.793 6.826 2.051 1.00 20.13 ? 79 ARG A N 1 ATOM 441 C CA . ARG A 1 61 ? 26.620 6.993 0.854 1.00 20.80 ? 79 ARG A CA 1 ATOM 442 C C . ARG A 1 61 ? 26.243 6.047 -0.278 1.00 20.52 ? 79 ARG A C 1 ATOM 443 O O . ARG A 1 61 ? 26.725 6.190 -1.402 1.00 20.27 ? 79 ARG A O 1 ATOM 444 C CB . ARG A 1 61 ? 28.102 6.809 1.205 1.00 21.02 ? 79 ARG A CB 1 ATOM 445 C CG . ARG A 1 61 ? 28.651 7.882 2.142 1.00 23.28 ? 79 ARG A CG 1 ATOM 446 C CD . ARG A 1 61 ? 30.164 7.877 2.163 1.00 26.44 ? 79 ARG A CD 1 ATOM 447 N NE . ARG A 1 61 ? 30.714 6.885 3.080 1.00 29.02 ? 79 ARG A NE 1 ATOM 448 C CZ . ARG A 1 61 ? 31.570 5.922 2.742 1.00 31.11 ? 79 ARG A CZ 1 ATOM 449 N NH1 . ARG A 1 61 ? 32.001 5.798 1.488 1.00 31.45 ? 79 ARG A NH1 1 ATOM 450 N NH2 . ARG A 1 61 ? 32.002 5.080 3.675 1.00 31.71 ? 79 ARG A NH2 1 ATOM 451 N N . ASN A 1 62 ? 25.373 5.089 0.022 1.00 20.72 ? 80 ASN A N 1 ATOM 452 C CA . ASN A 1 62 ? 25.037 4.043 -0.932 1.00 20.89 ? 80 ASN A CA 1 ATOM 453 C C . ASN A 1 62 ? 23.915 4.428 -1.889 1.00 20.87 ? 80 ASN A C 1 ATOM 454 O O . ASN A 1 62 ? 22.795 3.921 -1.790 1.00 21.28 ? 80 ASN A O 1 ATOM 455 C CB . ASN A 1 62 ? 24.709 2.730 -0.212 1.00 21.01 ? 80 ASN A CB 1 ATOM 456 C CG . ASN A 1 62 ? 24.651 1.563 -1.156 1.00 21.75 ? 80 ASN A CG 1 ATOM 457 O OD1 . ASN A 1 62 ? 25.259 1.599 -2.223 1.00 24.57 ? 80 ASN A OD1 1 ATOM 458 N ND2 . ASN A 1 62 ? 23.905 0.524 -0.788 1.00 22.37 ? 80 ASN A ND2 1 ATOM 459 N N . GLY A 1 63 ? 24.227 5.315 -2.824 1.00 20.44 ? 81 GLY A N 1 ATOM 460 C CA . GLY A 1 63 ? 23.266 5.718 -3.835 1.00 20.22 ? 81 GLY A CA 1 ATOM 461 C C . GLY A 1 63 ? 23.817 6.775 -4.763 1.00 20.05 ? 81 GLY A C 1 ATOM 462 O O . GLY A 1 63 ? 24.932 7.261 -4.571 1.00 19.78 ? 81 GLY A O 1 ATOM 463 N N . ASP A 1 64 ? 23.025 7.135 -5.769 1.00 20.12 ? 82 ASP A N 1 ATOM 464 C CA . ASP A 1 64 ? 23.427 8.154 -6.732 1.00 20.19 ? 82 ASP A CA 1 ATOM 465 C C . ASP A 1 64 ? 22.855 9.518 -6.381 1.00 19.79 ? 82 ASP A C 1 ATOM 466 O O . ASP A 1 64 ? 21.664 9.643 -6.070 1.00 19.51 ? 82 ASP A O 1 ATOM 467 C CB . ASP A 1 64 ? 23.033 7.744 -8.144 1.00 20.50 ? 82 ASP A CB 1 ATOM 468 C CG . ASP A 1 64 ? 23.807 6.538 -8.622 1.00 23.17 ? 82 ASP A CG 1 ATOM 469 O OD1 . ASP A 1 64 ? 24.737 6.711 -9.443 1.00 25.66 ? 82 ASP A OD1 1 ATOM 470 O OD2 . ASP A 1 64 ? 23.510 5.421 -8.142 1.00 25.76 ? 82 ASP A OD2 1 ATOM 471 N N . LEU A 1 65 ? 23.716 10.532 -6.418 1.00 19.20 ? 83 LEU A N 1 ATOM 472 C CA . LEU A 1 65 ? 23.307 11.888 -6.064 1.00 19.50 ? 83 LEU A CA 1 ATOM 473 C C . LEU A 1 65 ? 22.495 12.514 -7.183 1.00 19.51 ? 83 LEU A C 1 ATOM 474 O O . LEU A 1 65 ? 22.912 12.514 -8.343 1.00 19.50 ? 83 LEU A O 1 ATOM 475 C CB . LEU A 1 65 ? 24.513 12.775 -5.731 1.00 18.98 ? 83 LEU A CB 1 ATOM 476 C CG . LEU A 1 65 ? 24.122 14.134 -5.135 1.00 19.17 ? 83 LEU A CG 1 ATOM 477 C CD1 . LEU A 1 65 ? 23.918 14.049 -3.611 1.00 17.11 ? 83 LEU A CD1 1 ATOM 478 C CD2 . LEU A 1 65 ? 25.133 15.207 -5.498 1.00 18.62 ? 83 LEU A CD2 1 ATOM 479 N N . GLU A 1 66 ? 21.322 13.020 -6.825 1.00 20.00 ? 84 GLU A N 1 ATOM 480 C CA . GLU A 1 66 ? 20.496 13.793 -7.752 1.00 20.91 ? 84 GLU A CA 1 ATOM 481 C C . GLU A 1 66 ? 20.419 15.212 -7.211 1.00 20.61 ? 84 GLU A C 1 ATOM 482 O O . GLU A 1 66 ? 20.236 15.421 -6.014 1.00 20.31 ? 84 GLU A O 1 ATOM 483 C CB . GLU A 1 66 ? 19.104 13.165 -7.901 1.00 20.79 ? 84 GLU A CB 1 ATOM 484 C CG . GLU A 1 66 ? 19.133 11.767 -8.534 1.00 22.26 ? 84 GLU A CG 1 ATOM 485 C CD . GLU A 1 66 ? 17.797 11.033 -8.481 1.00 22.89 ? 84 GLU A CD 1 ATOM 486 O OE1 . GLU A 1 66 ? 16.725 11.674 -8.565 1.00 26.97 ? 84 GLU A OE1 1 ATOM 487 O OE2 . GLU A 1 66 ? 17.822 9.795 -8.388 1.00 25.63 ? 84 GLU A OE2 1 ATOM 488 N N . GLU A 1 67 ? 20.591 16.184 -8.094 1.00 20.98 ? 85 GLU A N 1 ATOM 489 C CA . GLU A 1 67 ? 20.723 17.571 -7.683 1.00 21.40 ? 85 GLU A CA 1 ATOM 490 C C . GLU A 1 67 ? 19.917 18.473 -8.606 1.00 21.07 ? 85 GLU A C 1 ATOM 491 O O . GLU A 1 67 ? 20.045 18.388 -9.830 1.00 20.74 ? 85 GLU A O 1 ATOM 492 C CB . GLU A 1 67 ? 22.205 17.974 -7.675 1.00 21.39 ? 85 GLU A CB 1 ATOM 493 C CG . GLU A 1 67 ? 22.476 19.442 -7.387 1.00 22.17 ? 85 GLU A CG 1 ATOM 494 C CD . GLU A 1 67 ? 23.943 19.796 -7.573 1.00 22.99 ? 85 GLU A CD 1 ATOM 495 O OE1 . GLU A 1 67 ? 24.431 19.767 -8.730 1.00 24.81 ? 85 GLU A OE1 1 ATOM 496 O OE2 . GLU A 1 67 ? 24.610 20.103 -6.562 1.00 25.10 ? 85 GLU A OE2 1 ATOM 497 N N . ILE A 1 68 ? 19.081 19.322 -8.005 1.00 20.63 ? 86 ILE A N 1 ATOM 498 C CA . ILE A 1 68 ? 18.247 20.260 -8.750 1.00 20.43 ? 86 ILE A CA 1 ATOM 499 C C . ILE A 1 68 ? 18.295 21.654 -8.118 1.00 20.06 ? 86 ILE A C 1 ATOM 500 O O . ILE A 1 68 ? 18.043 21.810 -6.925 1.00 19.77 ? 86 ILE A O 1 ATOM 501 C CB . ILE A 1 68 ? 16.767 19.783 -8.845 1.00 20.53 ? 86 ILE A CB 1 ATOM 502 C CG1 . ILE A 1 68 ? 16.675 18.425 -9.557 1.00 20.75 ? 86 ILE A CG1 1 ATOM 503 C CG2 . ILE A 1 68 ? 15.911 20.830 -9.573 1.00 20.66 ? 86 ILE A CG2 1 ATOM 504 C CD1 . ILE A 1 68 ? 15.256 17.878 -9.690 1.00 20.70 ? 86 ILE A CD1 1 ATOM 505 N N . PHE A 1 69 ? 18.610 22.656 -8.936 1.00 19.69 ? 87 PHE A N 1 ATOM 506 C CA . PHE A 1 69 ? 18.611 24.050 -8.503 1.00 19.46 ? 87 PHE A CA 1 ATOM 507 C C . PHE A 1 69 ? 17.269 24.729 -8.766 1.00 19.00 ? 87 PHE A C 1 ATOM 508 O O . PHE A 1 69 ? 16.634 24.507 -9.795 1.00 18.75 ? 87 PHE A O 1 ATOM 509 C CB . PHE A 1 69 ? 19.744 24.820 -9.186 1.00 19.67 ? 87 PHE A CB 1 ATOM 510 C CG . PHE A 1 69 ? 21.081 24.639 -8.524 1.00 20.73 ? 87 PHE A CG 1 ATOM 511 C CD1 . PHE A 1 69 ? 21.562 25.593 -7.634 1.00 21.89 ? 87 PHE A CD1 1 ATOM 512 C CD2 . PHE A 1 69 ? 21.863 23.516 -8.786 1.00 20.87 ? 87 PHE A CD2 1 ATOM 513 C CE1 . PHE A 1 69 ? 22.806 25.427 -7.009 1.00 22.52 ? 87 PHE A CE1 1 ATOM 514 C CE2 . PHE A 1 69 ? 23.102 23.347 -8.168 1.00 21.20 ? 87 PHE A CE2 1 ATOM 515 C CZ . PHE A 1 69 ? 23.571 24.301 -7.275 1.00 20.79 ? 87 PHE A CZ 1 ATOM 516 N N . LEU A 1 70 ? 16.837 25.552 -7.818 1.00 18.76 ? 88 LEU A N 1 ATOM 517 C CA . LEU A 1 70 ? 15.603 26.314 -7.969 1.00 18.57 ? 88 LEU A CA 1 ATOM 518 C C . LEU A 1 70 ? 15.866 27.627 -8.704 1.00 18.68 ? 88 LEU A C 1 ATOM 519 O O . LEU A 1 70 ? 16.988 28.136 -8.706 1.00 18.57 ? 88 LEU A O 1 ATOM 520 C CB . LEU A 1 70 ? 14.960 26.570 -6.599 1.00 18.78 ? 88 LEU A CB 1 ATOM 521 C CG . LEU A 1 70 ? 13.989 25.537 -5.991 1.00 18.51 ? 88 LEU A CG 1 ATOM 522 C CD1 . LEU A 1 70 ? 14.554 24.118 -5.956 1.00 19.66 ? 88 LEU A CD1 1 ATOM 523 C CD2 . LEU A 1 70 ? 13.546 25.957 -4.592 1.00 18.15 ? 88 LEU A CD2 1 ATOM 524 N N . HIS A 1 71 ? 14.827 28.166 -9.332 1.00 19.00 ? 89 HIS A N 1 ATOM 525 C CA . HIS A 1 71 ? 14.899 29.476 -9.979 1.00 19.24 ? 89 HIS A CA 1 ATOM 526 C C . HIS A 1 71 ? 14.868 30.581 -8.931 1.00 18.91 ? 89 HIS A C 1 ATOM 527 O O . HIS A 1 71 ? 14.276 30.398 -7.865 1.00 18.76 ? 89 HIS A O 1 ATOM 528 C CB . HIS A 1 71 ? 13.717 29.673 -10.938 1.00 19.56 ? 89 HIS A CB 1 ATOM 529 C CG . HIS A 1 71 ? 13.626 28.642 -12.018 1.00 21.50 ? 89 HIS A CG 1 ATOM 530 N ND1 . HIS A 1 71 ? 14.665 28.374 -12.884 1.00 24.27 ? 89 HIS A ND1 1 ATOM 531 C CD2 . HIS A 1 71 ? 12.606 27.834 -12.394 1.00 23.02 ? 89 HIS A CD2 1 ATOM 532 C CE1 . HIS A 1 71 ? 14.295 27.429 -13.732 1.00 23.65 ? 89 HIS A CE1 1 ATOM 533 N NE2 . HIS A 1 71 ? 13.050 27.087 -13.458 1.00 23.07 ? 89 HIS A NE2 1 ATOM 534 N N . PRO A 1 72 ? 15.480 31.747 -9.230 1.00 18.88 ? 90 PRO A N 1 ATOM 535 C CA . PRO A 1 72 ? 15.356 32.866 -8.291 1.00 18.56 ? 90 PRO A CA 1 ATOM 536 C C . PRO A 1 72 ? 13.891 33.092 -7.908 1.00 18.27 ? 90 PRO A C 1 ATOM 537 O O . PRO A 1 72 ? 13.025 33.159 -8.779 1.00 18.15 ? 90 PRO A O 1 ATOM 538 C CB . PRO A 1 72 ? 15.884 34.057 -9.096 1.00 18.51 ? 90 PRO A CB 1 ATOM 539 C CG . PRO A 1 72 ? 16.860 33.454 -10.027 1.00 19.09 ? 90 PRO A CG 1 ATOM 540 C CD . PRO A 1 72 ? 16.291 32.110 -10.407 1.00 19.00 ? 90 PRO A CD 1 ATOM 541 N N . GLY A 1 73 ? 13.620 33.161 -6.609 1.00 18.13 ? 91 GLY A N 1 ATOM 542 C CA . GLY A 1 73 ? 12.267 33.410 -6.122 1.00 18.05 ? 91 GLY A CA 1 ATOM 543 C C . GLY A 1 73 ? 11.315 32.233 -6.152 1.00 17.72 ? 91 GLY A C 1 ATOM 544 O O . GLY A 1 73 ? 10.156 32.379 -5.771 1.00 18.34 ? 91 GLY A O 1 ATOM 545 N N . GLU A 1 74 ? 11.790 31.072 -6.606 1.00 17.63 ? 92 GLU A N 1 ATOM 546 C CA . GLU A 1 74 ? 10.983 29.857 -6.640 1.00 16.76 ? 92 GLU A CA 1 ATOM 547 C C . GLU A 1 74 ? 10.890 29.279 -5.236 1.00 16.76 ? 92 GLU A C 1 ATOM 548 O O . GLU A 1 74 ? 11.911 29.047 -4.582 1.00 16.78 ? 92 GLU A O 1 ATOM 549 C CB . GLU A 1 74 ? 11.569 28.827 -7.618 1.00 16.84 ? 92 GLU A CB 1 ATOM 550 C CG . GLU A 1 74 ? 10.696 27.595 -7.817 1.00 16.47 ? 92 GLU A CG 1 ATOM 551 C CD . GLU A 1 74 ? 11.218 26.624 -8.868 1.00 16.40 ? 92 GLU A CD 1 ATOM 552 O OE1 . GLU A 1 74 ? 12.429 26.624 -9.173 1.00 15.80 ? 92 GLU A OE1 1 ATOM 553 O OE2 . GLU A 1 74 ? 10.399 25.848 -9.395 1.00 15.78 ? 92 GLU A OE2 1 ATOM 554 N N . SER A 1 75 ? 9.659 29.061 -4.781 1.00 16.42 ? 93 SER A N 1 ATOM 555 C CA . SER A 1 75 ? 9.387 28.501 -3.459 1.00 15.97 ? 93 SER A CA 1 ATOM 556 C C . SER A 1 75 ? 8.675 27.145 -3.563 1.00 15.20 ? 93 SER A C 1 ATOM 557 O O . SER A 1 75 ? 7.857 26.939 -4.458 1.00 14.71 ? 93 SER A O 1 ATOM 558 C CB . SER A 1 75 ? 8.507 29.455 -2.650 1.00 16.09 ? 93 SER A CB 1 ATOM 559 O OG . SER A 1 75 ? 9.149 30.694 -2.379 1.00 17.20 ? 93 SER A OG 1 ATOM 560 N N . VAL A 1 76 ? 8.985 26.240 -2.635 1.00 14.26 ? 94 VAL A N 1 ATOM 561 C CA . VAL A 1 76 ? 8.247 24.987 -2.489 1.00 13.60 ? 94 VAL A CA 1 ATOM 562 C C . VAL A 1 76 ? 6.977 25.232 -1.654 1.00 13.55 ? 94 VAL A C 1 ATOM 563 O O . VAL A 1 76 ? 7.048 25.739 -0.521 1.00 13.05 ? 94 VAL A O 1 ATOM 564 C CB . VAL A 1 76 ? 9.123 23.876 -1.852 1.00 13.68 ? 94 VAL A CB 1 ATOM 565 C CG1 . VAL A 1 76 ? 8.317 22.596 -1.625 1.00 13.15 ? 94 VAL A CG1 1 ATOM 566 C CG2 . VAL A 1 76 ? 10.366 23.598 -2.707 1.00 13.15 ? 94 VAL A CG2 1 ATOM 567 N N . ILE A 1 77 ? 5.830 24.863 -2.224 1.00 13.26 ? 95 ILE A N 1 ATOM 568 C CA . ILE A 1 77 ? 4.510 25.113 -1.622 1.00 13.50 ? 95 ILE A CA 1 ATOM 569 C C . ILE A 1 77 ? 3.767 23.831 -1.221 1.00 13.62 ? 95 ILE A C 1 ATOM 570 O O . ILE A 1 77 ? 2.733 23.892 -0.552 1.00 13.04 ? 95 ILE A O 1 ATOM 571 C CB . ILE A 1 77 ? 3.601 25.933 -2.578 1.00 13.84 ? 95 ILE A CB 1 ATOM 572 C CG1 . ILE A 1 77 ? 3.514 25.242 -3.948 1.00 12.70 ? 95 ILE A CG1 1 ATOM 573 C CG2 . ILE A 1 77 ? 4.102 27.383 -2.680 1.00 13.63 ? 95 ILE A CG2 1 ATOM 574 C CD1 . ILE A 1 77 ? 2.424 25.757 -4.837 1.00 13.98 ? 95 ILE A CD1 1 ATOM 575 N N . GLN A 1 78 ? 4.294 22.684 -1.651 1.00 13.93 ? 96 GLN A N 1 ATOM 576 C CA . GLN A 1 78 ? 3.748 21.364 -1.302 1.00 14.26 ? 96 GLN A CA 1 ATOM 577 C C . GLN A 1 78 ? 4.866 20.339 -1.359 1.00 14.09 ? 96 GLN A C 1 ATOM 578 O O . GLN A 1 78 ? 5.790 20.477 -2.165 1.00 13.90 ? 96 GLN A O 1 ATOM 579 C CB . GLN A 1 78 ? 2.666 20.929 -2.294 1.00 14.15 ? 96 GLN A CB 1 ATOM 580 C CG . GLN A 1 78 ? 1.380 21.732 -2.247 1.00 17.15 ? 96 GLN A CG 1 ATOM 581 C CD . GLN A 1 78 ? 0.543 21.583 -3.507 1.00 19.24 ? 96 GLN A CD 1 ATOM 582 O OE1 . GLN A 1 78 ? 0.025 22.572 -4.038 1.00 18.95 ? 96 GLN A OE1 1 ATOM 583 N NE2 . GLN A 1 78 ? 0.408 20.347 -3.992 1.00 17.45 ? 96 GLN A NE2 1 ATOM 584 N N . VAL A 1 79 ? 4.784 19.323 -0.504 1.00 13.90 ? 97 VAL A N 1 ATOM 585 C CA . VAL A 1 79 ? 5.693 18.171 -0.569 1.00 14.36 ? 97 VAL A CA 1 ATOM 586 C C . VAL A 1 79 ? 4.895 16.881 -0.381 1.00 14.31 ? 97 VAL A C 1 ATOM 587 O O . VAL A 1 79 ? 4.194 16.704 0.623 1.00 14.09 ? 97 VAL A O 1 ATOM 588 C CB . VAL A 1 79 ? 6.860 18.225 0.491 1.00 14.61 ? 97 VAL A CB 1 ATOM 589 C CG1 . VAL A 1 79 ? 7.814 17.040 0.300 1.00 14.01 ? 97 VAL A CG1 1 ATOM 590 C CG2 . VAL A 1 79 ? 7.641 19.559 0.421 1.00 13.20 ? 97 VAL A CG2 1 ATOM 591 N N . SER A 1 80 ? 4.972 15.996 -1.366 1.00 14.53 ? 98 SER A N 1 ATOM 592 C CA . SER A 1 80 ? 4.408 14.670 -1.197 1.00 14.98 ? 98 SER A CA 1 ATOM 593 C C . SER A 1 80 ? 5.537 13.656 -1.140 1.00 15.20 ? 98 SER A C 1 ATOM 594 O O . SER A 1 80 ? 6.695 13.982 -1.431 1.00 14.63 ? 98 SER A O 1 ATOM 595 C CB . SER A 1 80 ? 3.370 14.344 -2.295 1.00 15.05 ? 98 SER A CB 1 ATOM 596 O OG . SER A 1 80 ? 3.963 14.220 -3.577 1.00 15.66 ? 98 SER A OG 1 ATOM 597 N N . GLY A 1 81 ? 5.211 12.433 -0.733 1.00 15.59 ? 99 GLY A N 1 ATOM 598 C CA . GLY A 1 81 ? 6.198 11.372 -0.726 1.00 16.36 ? 99 GLY A CA 1 ATOM 599 C C . GLY A 1 81 ? 5.643 10.012 -0.371 1.00 17.01 ? 99 GLY A C 1 ATOM 600 O O . GLY A 1 81 ? 4.428 9.807 -0.346 1.00 16.52 ? 99 GLY A O 1 ATOM 601 N N . LYS A 1 82 ? 6.555 9.083 -0.112 1.00 17.88 ? 100 LYS A N 1 ATOM 602 C CA . LYS A 1 82 ? 6.220 7.722 0.287 1.00 19.27 ? 100 LYS A CA 1 ATOM 603 C C . LYS A 1 82 ? 7.318 7.187 1.196 1.00 19.98 ? 100 LYS A C 1 ATOM 604 O O . LYS A 1 82 ? 8.479 7.590 1.079 1.00 19.94 ? 100 LYS A O 1 ATOM 605 C CB . LYS A 1 82 ? 6.042 6.805 -0.933 1.00 19.28 ? 100 LYS A CB 1 ATOM 606 C CG . LYS A 1 82 ? 5.050 7.326 -1.966 1.00 20.29 ? 100 LYS A CG 1 ATOM 607 C CD . LYS A 1 82 ? 4.486 6.234 -2.853 1.00 22.11 ? 100 LYS A CD 1 ATOM 608 C CE . LYS A 1 82 ? 3.249 6.732 -3.590 1.00 22.93 ? 100 LYS A CE 1 ATOM 609 N NZ . LYS A 1 82 ? 2.448 5.589 -4.135 1.00 24.64 ? 100 LYS A NZ 1 ATOM 610 N N . TYR A 1 83 ? 6.941 6.293 2.105 1.00 20.78 ? 101 TYR A N 1 ATOM 611 C CA . TYR A 1 83 ? 7.874 5.715 3.057 1.00 22.05 ? 101 TYR A CA 1 ATOM 612 C C . TYR A 1 83 ? 7.432 4.317 3.511 1.00 23.16 ? 101 TYR A C 1 ATOM 613 O O . TYR A 1 83 ? 6.307 3.877 3.225 1.00 23.90 ? 101 TYR A O 1 ATOM 614 C CB . TYR A 1 83 ? 8.054 6.642 4.269 1.00 21.63 ? 101 TYR A CB 1 ATOM 615 C CG . TYR A 1 83 ? 6.796 6.857 5.090 1.00 21.75 ? 101 TYR A CG 1 ATOM 616 C CD1 . TYR A 1 83 ? 6.424 5.948 6.088 1.00 21.70 ? 101 TYR A CD1 1 ATOM 617 C CD2 . TYR A 1 83 ? 5.979 7.970 4.873 1.00 21.10 ? 101 TYR A CD2 1 ATOM 618 C CE1 . TYR A 1 83 ? 5.273 6.141 6.847 1.00 21.29 ? 101 TYR A CE1 1 ATOM 619 C CE2 . TYR A 1 83 ? 4.832 8.175 5.625 1.00 21.34 ? 101 TYR A CE2 1 ATOM 620 C CZ . TYR A 1 83 ? 4.484 7.257 6.610 1.00 21.96 ? 101 TYR A CZ 1 ATOM 621 O OH . TYR A 1 83 ? 3.350 7.456 7.359 1.00 22.66 ? 101 TYR A OH 1 ATOM 622 N N . LYS A 1 84 ? 8.331 3.644 4.225 1.00 24.08 ? 102 LYS A N 1 ATOM 623 C CA . LYS A 1 84 ? 8.073 2.354 4.860 1.00 25.11 ? 102 LYS A CA 1 ATOM 624 C C . LYS A 1 84 ? 8.644 2.423 6.278 1.00 25.29 ? 102 LYS A C 1 ATOM 625 O O . LYS A 1 84 ? 8.094 3.099 7.158 1.00 25.94 ? 102 LYS A O 1 ATOM 626 C CB . LYS A 1 84 ? 8.753 1.233 4.065 1.00 25.06 ? 102 LYS A CB 1 ATOM 627 C CG . LYS A 1 84 ? 10.306 1.323 4.027 1.00 25.90 ? 102 LYS A CG 1 ATOM 628 C CD . LYS A 1 84 ? 10.976 0.041 3.578 1.00 25.73 ? 102 LYS A CD 1 ATOM 629 C CE . LYS A 1 84 ? 10.577 -0.289 2.130 1.00 27.92 ? 102 LYS A CE 1 ATOM 630 N NZ . LYS A 1 84 ? 11.422 -1.346 1.513 1.00 29.08 ? 102 LYS A NZ 1 ATOM 631 N N . TRP A 1 85 ? 9.744 1.705 6.488 1.00 25.24 ? 103 TRP A N 1 ATOM 632 C CA . TRP A 1 85 ? 10.632 1.921 7.623 1.00 25.22 ? 103 TRP A CA 1 ATOM 633 C C . TRP A 1 85 ? 11.565 3.087 7.300 1.00 24.40 ? 103 TRP A C 1 ATOM 634 O O . TRP A 1 85 ? 12.038 3.785 8.202 1.00 24.22 ? 103 TRP A O 1 ATOM 635 C CB . TRP A 1 85 ? 11.438 0.653 7.907 1.00 26.21 ? 103 TRP A CB 1 ATOM 636 C CG . TRP A 1 85 ? 10.564 -0.517 8.248 1.00 27.53 ? 103 TRP A CG 1 ATOM 637 C CD1 . TRP A 1 85 ? 10.229 -1.560 7.430 1.00 28.76 ? 103 TRP A CD1 1 ATOM 638 C CD2 . TRP A 1 85 ? 9.888 -0.747 9.492 1.00 28.90 ? 103 TRP A CD2 1 ATOM 639 N NE1 . TRP A 1 85 ? 9.396 -2.433 8.094 1.00 29.21 ? 103 TRP A NE1 1 ATOM 640 C CE2 . TRP A 1 85 ? 9.171 -1.960 9.360 1.00 29.13 ? 103 TRP A CE2 1 ATOM 641 C CE3 . TRP A 1 85 ? 9.822 -0.049 10.709 1.00 29.41 ? 103 TRP A CE3 1 ATOM 642 C CZ2 . TRP A 1 85 ? 8.401 -2.494 10.402 1.00 28.87 ? 103 TRP A CZ2 1 ATOM 643 C CZ3 . TRP A 1 85 ? 9.050 -0.582 11.748 1.00 28.83 ? 103 TRP A CZ3 1 ATOM 644 C CH2 . TRP A 1 85 ? 8.357 -1.793 11.586 1.00 28.73 ? 103 TRP A CH2 1 ATOM 645 N N . TYR A 1 86 ? 11.820 3.285 6.006 1.00 23.16 ? 104 TYR A N 1 ATOM 646 C CA . TYR A 1 86 ? 12.648 4.388 5.527 1.00 22.43 ? 104 TYR A CA 1 ATOM 647 C C . TYR A 1 86 ? 11.929 5.159 4.423 1.00 21.86 ? 104 TYR A C 1 ATOM 648 O O . TYR A 1 86 ? 11.036 4.626 3.750 1.00 21.91 ? 104 TYR A O 1 ATOM 649 C CB . TYR A 1 86 ? 14.006 3.884 5.019 1.00 22.20 ? 104 TYR A CB 1 ATOM 650 C CG . TYR A 1 86 ? 14.623 2.791 5.858 1.00 22.47 ? 104 TYR A CG 1 ATOM 651 C CD1 . TYR A 1 86 ? 15.117 3.062 7.133 1.00 22.91 ? 104 TYR A CD1 1 ATOM 652 C CD2 . TYR A 1 86 ? 14.703 1.479 5.381 1.00 22.73 ? 104 TYR A CD2 1 ATOM 653 C CE1 . TYR A 1 86 ? 15.685 2.061 7.915 1.00 22.83 ? 104 TYR A CE1 1 ATOM 654 C CE2 . TYR A 1 86 ? 15.273 0.465 6.155 1.00 23.31 ? 104 TYR A CE2 1 ATOM 655 C CZ . TYR A 1 86 ? 15.759 0.770 7.424 1.00 22.90 ? 104 TYR A CZ 1 ATOM 656 O OH . TYR A 1 86 ? 16.321 -0.208 8.204 1.00 23.09 ? 104 TYR A OH 1 ATOM 657 N N . LEU A 1 87 ? 12.327 6.415 4.251 1.00 21.05 ? 105 LEU A N 1 ATOM 658 C CA . LEU A 1 87 ? 11.790 7.288 3.212 1.00 20.51 ? 105 LEU A CA 1 ATOM 659 C C . LEU A 1 87 ? 12.126 6.729 1.834 1.00 19.87 ? 105 LEU A C 1 ATOM 660 O O . LEU A 1 87 ? 13.244 6.291 1.597 1.00 19.66 ? 105 LEU A O 1 ATOM 661 C CB . LEU A 1 87 ? 12.373 8.696 3.369 1.00 20.41 ? 105 LEU A CB 1 ATOM 662 C CG . LEU A 1 87 ? 11.777 9.835 2.543 1.00 21.15 ? 105 LEU A CG 1 ATOM 663 C CD1 . LEU A 1 87 ? 10.350 10.166 3.008 1.00 20.52 ? 105 LEU A CD1 1 ATOM 664 C CD2 . LEU A 1 87 ? 12.680 11.058 2.649 1.00 20.65 ? 105 LEU A CD2 1 ATOM 665 N N . LYS A 1 88 ? 11.153 6.754 0.931 1.00 19.63 ? 106 LYS A N 1 ATOM 666 C CA . LYS A 1 88 ? 11.297 6.120 -0.374 1.00 19.57 ? 106 LYS A CA 1 ATOM 667 C C . LYS A 1 88 ? 11.153 7.078 -1.561 1.00 18.92 ? 106 LYS A C 1 ATOM 668 O O . LYS A 1 88 ? 11.839 6.921 -2.572 1.00 18.97 ? 106 LYS A O 1 ATOM 669 C CB . LYS A 1 88 ? 10.311 4.956 -0.501 1.00 19.77 ? 106 LYS A CB 1 ATOM 670 C CG . LYS A 1 88 ? 10.631 3.762 0.405 1.00 20.38 ? 106 LYS A CG 1 ATOM 671 C CD . LYS A 1 88 ? 9.613 2.633 0.242 1.00 20.89 ? 106 LYS A CD 1 ATOM 672 C CE . LYS A 1 88 ? 9.775 1.909 -1.087 1.00 23.10 ? 106 LYS A CE 1 ATOM 673 N NZ . LYS A 1 88 ? 10.861 0.896 -1.048 1.00 25.66 ? 106 LYS A NZ 1 ATOM 674 N N . LYS A 1 89 ? 10.263 8.060 -1.435 1.00 18.08 ? 107 LYS A N 1 ATOM 675 C CA . LYS A 1 89 ? 10.004 9.015 -2.503 1.00 17.49 ? 107 LYS A CA 1 ATOM 676 C C . LYS A 1 89 ? 9.726 10.414 -1.953 1.00 17.18 ? 107 LYS A C 1 ATOM 677 O O . LYS A 1 89 ? 9.193 10.557 -0.849 1.00 16.95 ? 107 LYS A O 1 ATOM 678 C CB . LYS A 1 89 ? 8.830 8.556 -3.381 1.00 17.41 ? 107 LYS A CB 1 ATOM 679 C CG . LYS A 1 89 ? 8.726 9.325 -4.688 1.00 17.59 ? 107 LYS A CG 1 ATOM 680 C CD . LYS A 1 89 ? 7.375 9.212 -5.349 1.00 19.02 ? 107 LYS A CD 1 ATOM 681 C CE . LYS A 1 89 ? 7.459 9.790 -6.755 1.00 21.42 ? 107 LYS A CE 1 ATOM 682 N NZ . LYS A 1 89 ? 6.164 9.779 -7.509 1.00 21.95 ? 107 LYS A NZ 1 ATOM 683 N N . LEU A 1 90 ? 10.084 11.430 -2.739 1.00 16.78 ? 108 LEU A N 1 ATOM 684 C CA . LEU A 1 90 ? 9.817 12.830 -2.408 1.00 16.52 ? 108 LEU A CA 1 ATOM 685 C C . LEU A 1 90 ? 9.487 13.627 -3.659 1.00 16.37 ? 108 LEU A C 1 ATOM 686 O O . LEU A 1 90 ? 10.214 13.556 -4.647 1.00 16.50 ? 108 LEU A O 1 ATOM 687 C CB . LEU A 1 90 ? 11.034 13.467 -1.730 1.00 16.57 ? 108 LEU A CB 1 ATOM 688 C CG . LEU A 1 90 ? 11.371 13.225 -0.262 1.00 16.27 ? 108 LEU A CG 1 ATOM 689 C CD1 . LEU A 1 90 ? 12.726 13.851 0.028 1.00 16.48 ? 108 LEU A CD1 1 ATOM 690 C CD2 . LEU A 1 90 ? 10.300 13.799 0.662 1.00 15.28 ? 108 LEU A CD2 1 ATOM 691 N N . VAL A 1 91 ? 8.392 14.382 -3.616 1.00 16.27 ? 109 VAL A N 1 ATOM 692 C CA . VAL A 1 91 ? 8.051 15.319 -4.679 1.00 16.00 ? 109 VAL A CA 1 ATOM 693 C C . VAL A 1 91 ? 7.895 16.733 -4.100 1.00 16.16 ? 109 VAL A C 1 ATOM 694 O O . VAL A 1 91 ? 7.038 16.975 -3.250 1.00 16.48 ? 109 VAL A O 1 ATOM 695 C CB . VAL A 1 91 ? 6.763 14.907 -5.453 1.00 16.36 ? 109 VAL A CB 1 ATOM 696 C CG1 . VAL A 1 91 ? 6.498 15.860 -6.632 1.00 15.90 ? 109 VAL A CG1 1 ATOM 697 C CG2 . VAL A 1 91 ? 6.850 13.471 -5.953 1.00 16.01 ? 109 VAL A CG2 1 ATOM 698 N N . PHE A 1 92 ? 8.741 17.650 -4.560 1.00 15.83 ? 110 PHE A N 1 ATOM 699 C CA . PHE A 1 92 ? 8.700 19.049 -4.155 1.00 15.40 ? 110 PHE A CA 1 ATOM 700 C C . PHE A 1 92 ? 7.950 19.826 -5.227 1.00 15.54 ? 110 PHE A C 1 ATOM 701 O O . PHE A 1 92 ? 8.402 19.896 -6.376 1.00 15.48 ? 110 PHE A O 1 ATOM 702 C CB . PHE A 1 92 ? 10.122 19.602 -4.000 1.00 15.34 ? 110 PHE A CB 1 ATOM 703 C CG . PHE A 1 92 ? 10.922 18.932 -2.911 1.00 15.52 ? 110 PHE A CG 1 ATOM 704 C CD1 . PHE A 1 92 ? 10.968 19.479 -1.631 1.00 14.42 ? 110 PHE A CD1 1 ATOM 705 C CD2 . PHE A 1 92 ? 11.621 17.748 -3.165 1.00 14.54 ? 110 PHE A CD2 1 ATOM 706 C CE1 . PHE A 1 92 ? 11.705 18.865 -0.617 1.00 15.60 ? 110 PHE A CE1 1 ATOM 707 C CE2 . PHE A 1 92 ? 12.352 17.114 -2.160 1.00 15.23 ? 110 PHE A CE2 1 ATOM 708 C CZ . PHE A 1 92 ? 12.400 17.666 -0.882 1.00 15.26 ? 110 PHE A CZ 1 ATOM 709 N N . VAL A 1 93 ? 6.788 20.363 -4.857 1.00 15.28 ? 111 VAL A N 1 ATOM 710 C CA . VAL A 1 93 ? 5.936 21.129 -5.762 1.00 15.58 ? 111 VAL A CA 1 ATOM 711 C C . VAL A 1 93 ? 6.215 22.613 -5.530 1.00 15.76 ? 111 VAL A C 1 ATOM 712 O O . VAL A 1 93 ? 6.081 23.114 -4.411 1.00 15.49 ? 111 VAL A O 1 ATOM 713 C CB . VAL A 1 93 ? 4.426 20.834 -5.519 1.00 15.82 ? 111 VAL A CB 1 ATOM 714 C CG1 . VAL A 1 93 ? 3.533 21.697 -6.416 1.00 15.03 ? 111 VAL A CG1 1 ATOM 715 C CG2 . VAL A 1 93 ? 4.119 19.343 -5.713 1.00 15.75 ? 111 VAL A CG2 1 ATOM 716 N N . THR A 1 94 ? 6.609 23.312 -6.586 1.00 16.25 ? 112 THR A N 1 ATOM 717 C CA . THR A 1 94 ? 6.986 24.724 -6.460 1.00 16.79 ? 112 THR A CA 1 ATOM 718 C C . THR A 1 94 ? 5.902 25.673 -6.954 1.00 17.40 ? 112 THR A C 1 ATOM 719 O O . THR A 1 94 ? 4.986 25.266 -7.674 1.00 17.49 ? 112 THR A O 1 ATOM 720 C CB . THR A 1 94 ? 8.293 25.040 -7.210 1.00 16.66 ? 112 THR A CB 1 ATOM 721 O OG1 . THR A 1 94 ? 8.021 25.219 -8.604 1.00 16.50 ? 112 THR A OG1 1 ATOM 722 C CG2 . THR A 1 94 ? 9.334 23.931 -7.012 1.00 15.90 ? 112 THR A CG2 1 ATOM 723 N N . ASP A 1 95 ? 6.032 26.946 -6.587 1.00 18.01 ? 113 ASP A N 1 ATOM 724 C CA . ASP A 1 95 ? 5.102 27.977 -7.041 1.00 18.57 ? 113 ASP A CA 1 ATOM 725 C C . ASP A 1 95 ? 5.337 28.413 -8.487 1.00 19.11 ? 113 ASP A C 1 ATOM 726 O O . ASP A 1 95 ? 4.670 29.331 -8.977 1.00 19.32 ? 113 ASP A O 1 ATOM 727 C CB . ASP A 1 95 ? 5.095 29.186 -6.087 1.00 18.60 ? 113 ASP A CB 1 ATOM 728 C CG . ASP A 1 95 ? 6.433 29.900 -6.008 1.00 18.78 ? 113 ASP A CG 1 ATOM 729 O OD1 . ASP A 1 95 ? 7.427 29.485 -6.642 1.00 19.21 ? 113 ASP A OD1 1 ATOM 730 O OD2 . ASP A 1 95 ? 6.493 30.908 -5.282 1.00 21.39 ? 113 ASP A OD2 1 ATOM 731 N N . LYS A 1 96 ? 6.300 27.775 -9.157 1.00 19.50 ? 114 LYS A N 1 ATOM 732 C CA . LYS A 1 96 ? 6.487 27.962 -10.597 1.00 20.17 ? 114 LYS A CA 1 ATOM 733 C C . LYS A 1 96 ? 5.899 26.794 -11.387 1.00 20.08 ? 114 LYS A C 1 ATOM 734 O O . LYS A 1 96 ? 6.078 26.698 -12.597 1.00 20.38 ? 114 LYS A O 1 ATOM 735 C CB . LYS A 1 96 ? 7.960 28.219 -10.955 1.00 20.19 ? 114 LYS A CB 1 ATOM 736 C CG . LYS A 1 96 ? 8.395 29.644 -10.653 1.00 22.05 ? 114 LYS A CG 1 ATOM 737 C CD . LYS A 1 96 ? 9.689 30.042 -11.346 1.00 24.86 ? 114 LYS A CD 1 ATOM 738 C CE . LYS A 1 96 ? 9.785 31.575 -11.472 1.00 27.54 ? 114 LYS A CE 1 ATOM 739 N NZ . LYS A 1 96 ? 9.766 32.282 -10.134 1.00 28.91 ? 114 LYS A NZ 1 ATOM 740 N N . GLY A 1 97 ? 5.179 25.923 -10.686 1.00 20.18 ? 115 GLY A N 1 ATOM 741 C CA . GLY A 1 97 ? 4.490 24.797 -11.297 1.00 19.97 ? 115 GLY A CA 1 ATOM 742 C C . GLY A 1 97 ? 5.391 23.622 -11.614 1.00 20.08 ? 115 GLY A C 1 ATOM 743 O O . GLY A 1 97 ? 5.044 22.782 -12.448 1.00 20.35 ? 115 GLY A O 1 ATOM 744 N N . ARG A 1 98 ? 6.554 23.561 -10.967 1.00 19.76 ? 116 ARG A N 1 ATOM 745 C CA . ARG A 1 98 ? 7.459 22.430 -11.156 1.00 19.76 ? 116 ARG A CA 1 ATOM 746 C C . ARG A 1 98 ? 7.232 21.344 -10.104 1.00 19.73 ? 116 ARG A C 1 ATOM 747 O O . ARG A 1 98 ? 6.906 21.625 -8.948 1.00 19.18 ? 116 ARG A O 1 ATOM 748 C CB . ARG A 1 98 ? 8.923 22.876 -11.164 1.00 19.71 ? 116 ARG A CB 1 ATOM 749 C CG . ARG A 1 98 ? 9.285 23.819 -12.306 1.00 20.18 ? 116 ARG A CG 1 ATOM 750 C CD . ARG A 1 98 ? 10.758 23.714 -12.656 1.00 20.30 ? 116 ARG A CD 1 ATOM 751 N NE . ARG A 1 98 ? 11.624 24.213 -11.588 1.00 18.96 ? 116 ARG A NE 1 ATOM 752 C CZ . ARG A 1 98 ? 12.922 23.946 -11.481 1.00 19.58 ? 116 ARG A CZ 1 ATOM 753 N NH1 . ARG A 1 98 ? 13.533 23.165 -12.377 1.00 20.00 ? 116 ARG A NH1 1 ATOM 754 N NH2 . ARG A 1 98 ? 13.615 24.450 -10.466 1.00 18.27 ? 116 ARG A NH2 1 ATOM 755 N N . TYR A 1 99 ? 7.406 20.099 -10.525 1.00 20.06 ? 117 TYR A N 1 ATOM 756 C CA . TYR A 1 99 ? 7.258 18.949 -9.646 1.00 20.67 ? 117 TYR A CA 1 ATOM 757 C C . TYR A 1 99 ? 8.590 18.212 -9.610 1.00 20.48 ? 117 TYR A C 1 ATOM 758 O O . TYR A 1 99 ? 8.931 17.486 -10.539 1.00 20.88 ? 117 TYR A O 1 ATOM 759 C CB . TYR A 1 99 ? 6.129 18.039 -10.149 1.00 21.27 ? 117 TYR A CB 1 ATOM 760 C CG . TYR A 1 99 ? 4.743 18.643 -10.015 1.00 21.93 ? 117 TYR A CG 1 ATOM 761 C CD1 . TYR A 1 99 ? 3.856 18.184 -9.046 1.00 22.37 ? 117 TYR A CD1 1 ATOM 762 C CD2 . TYR A 1 99 ? 4.323 19.679 -10.855 1.00 22.70 ? 117 TYR A CD2 1 ATOM 763 C CE1 . TYR A 1 99 ? 2.584 18.740 -8.916 1.00 22.82 ? 117 TYR A CE1 1 ATOM 764 C CE2 . TYR A 1 99 ? 3.058 20.246 -10.726 1.00 22.42 ? 117 TYR A CE2 1 ATOM 765 C CZ . TYR A 1 99 ? 2.196 19.769 -9.757 1.00 22.49 ? 117 TYR A CZ 1 ATOM 766 O OH . TYR A 1 99 ? 0.936 20.314 -9.638 1.00 23.42 ? 117 TYR A OH 1 ATOM 767 N N . LEU A 1 100 ? 9.355 18.430 -8.546 1.00 20.37 ? 118 LEU A N 1 ATOM 768 C CA . LEU A 1 100 ? 10.710 17.895 -8.448 1.00 20.08 ? 118 LEU A CA 1 ATOM 769 C C . LEU A 1 100 ? 10.694 16.573 -7.696 1.00 20.17 ? 118 LEU A C 1 ATOM 770 O O . LEU A 1 100 ? 10.602 16.544 -6.472 1.00 20.09 ? 118 LEU A O 1 ATOM 771 C CB . LEU A 1 100 ? 11.651 18.917 -7.798 1.00 20.01 ? 118 LEU A CB 1 ATOM 772 C CG . LEU A 1 100 ? 11.562 20.348 -8.352 1.00 20.05 ? 118 LEU A CG 1 ATOM 773 C CD1 . LEU A 1 100 ? 12.436 21.299 -7.551 1.00 19.44 ? 118 LEU A CD1 1 ATOM 774 C CD2 . LEU A 1 100 ? 11.907 20.406 -9.841 1.00 19.37 ? 118 LEU A CD2 1 ATOM 775 N N . SER A 1 101 ? 10.790 15.486 -8.452 1.00 20.52 ? 119 SER A N 1 ATOM 776 C CA . SER A 1 101 ? 10.529 14.143 -7.950 1.00 21.38 ? 119 SER A CA 1 ATOM 777 C C . SER A 1 101 ? 11.805 13.328 -7.772 1.00 21.54 ? 119 SER A C 1 ATOM 778 O O . SER A 1 101 ? 12.713 13.384 -8.610 1.00 21.38 ? 119 SER A O 1 ATOM 779 C CB . SER A 1 101 ? 9.569 13.416 -8.892 1.00 21.41 ? 119 SER A CB 1 ATOM 780 O OG . SER A 1 101 ? 9.021 12.271 -8.266 1.00 23.75 ? 119 SER A OG 1 ATOM 781 N N . PHE A 1 102 ? 11.868 12.587 -6.668 1.00 21.58 ? 120 PHE A N 1 ATOM 782 C CA . PHE A 1 102 ? 13.040 11.796 -6.322 1.00 22.12 ? 120 PHE A CA 1 ATOM 783 C C . PHE A 1 102 ? 12.607 10.456 -5.755 1.00 23.01 ? 120 PHE A C 1 ATOM 784 O O . PHE A 1 102 ? 11.745 10.405 -4.878 1.00 23.12 ? 120 PHE A O 1 ATOM 785 C CB . PHE A 1 102 ? 13.906 12.512 -5.276 1.00 21.63 ? 120 PHE A CB 1 ATOM 786 C CG . PHE A 1 102 ? 14.418 13.866 -5.707 1.00 20.82 ? 120 PHE A CG 1 ATOM 787 C CD1 . PHE A 1 102 ? 15.627 13.986 -6.392 1.00 19.45 ? 120 PHE A CD1 1 ATOM 788 C CD2 . PHE A 1 102 ? 13.696 15.024 -5.407 1.00 19.94 ? 120 PHE A CD2 1 ATOM 789 C CE1 . PHE A 1 102 ? 16.108 15.242 -6.780 1.00 19.07 ? 120 PHE A CE1 1 ATOM 790 C CE2 . PHE A 1 102 ? 14.162 16.283 -5.783 1.00 19.10 ? 120 PHE A CE2 1 ATOM 791 C CZ . PHE A 1 102 ? 15.373 16.393 -6.472 1.00 19.80 ? 120 PHE A CZ 1 ATOM 792 N N . GLY A 1 103 ? 13.201 9.377 -6.258 1.00 24.06 ? 121 GLY A N 1 ATOM 793 C CA . GLY A 1 103 ? 13.032 8.053 -5.660 1.00 25.48 ? 121 GLY A CA 1 ATOM 794 C C . GLY A 1 103 ? 11.960 7.184 -6.281 1.00 26.68 ? 121 GLY A C 1 ATOM 795 O O . GLY A 1 103 ? 11.471 7.464 -7.375 1.00 26.67 ? 121 GLY A O 1 ATOM 796 N N . LYS A 1 104 ? 11.576 6.136 -5.555 1.00 28.03 ? 122 LYS A N 1 ATOM 797 C CA . LYS A 1 104 ? 10.734 5.078 -6.108 1.00 29.06 ? 122 LYS A CA 1 ATOM 798 C C . LYS A 1 104 ? 9.295 5.139 -5.617 1.00 29.16 ? 122 LYS A C 1 ATOM 799 O O . LYS A 1 104 ? 9.036 5.312 -4.433 1.00 29.13 ? 122 LYS A O 1 ATOM 800 C CB . LYS A 1 104 ? 11.348 3.703 -5.824 1.00 29.61 ? 122 LYS A CB 1 ATOM 801 C CG . LYS A 1 104 ? 12.738 3.482 -6.445 1.00 31.03 ? 122 LYS A CG 1 ATOM 802 C CD . LYS A 1 104 ? 12.700 3.386 -7.969 1.00 32.39 ? 122 LYS A CD 1 ATOM 803 C CE . LYS A 1 104 ? 13.987 2.781 -8.520 1.00 33.52 ? 122 LYS A CE 1 ATOM 804 N NZ . LYS A 1 104 ? 15.190 3.629 -8.265 1.00 35.04 ? 122 LYS A NZ 1 ATOM 805 N N . ASP A 1 105 ? 8.371 4.968 -6.554 1.00 29.69 ? 123 ASP A N 1 ATOM 806 C CA . ASP A 1 105 ? 6.944 5.148 -6.319 1.00 30.14 ? 123 ASP A CA 1 ATOM 807 C C . ASP A 1 105 ? 6.332 3.931 -5.629 1.00 29.97 ? 123 ASP A C 1 ATOM 808 O O . ASP A 1 105 ? 5.649 3.126 -6.265 1.00 30.58 ? 123 ASP A O 1 ATOM 809 C CB . ASP A 1 105 ? 6.253 5.414 -7.659 1.00 30.73 ? 123 ASP A CB 1 ATOM 810 C CG . ASP A 1 105 ? 4.935 6.148 -7.514 1.00 32.24 ? 123 ASP A CG 1 ATOM 811 O OD1 . ASP A 1 105 ? 4.433 6.302 -6.380 1.00 33.63 ? 123 ASP A OD1 1 ATOM 812 O OD2 . ASP A 1 105 ? 4.394 6.573 -8.558 1.00 34.28 ? 123 ASP A OD2 1 ATOM 813 N N . SER A 1 106 ? 6.578 3.808 -4.325 1.00 29.57 ? 124 SER A N 1 ATOM 814 C CA . SER A 1 106 ? 6.106 2.672 -3.536 1.00 29.21 ? 124 SER A CA 1 ATOM 815 C C . SER A 1 106 ? 6.085 2.990 -2.042 1.00 28.56 ? 124 SER A C 1 ATOM 816 O O . SER A 1 106 ? 6.952 3.702 -1.541 1.00 28.66 ? 124 SER A O 1 ATOM 817 C CB . SER A 1 106 ? 6.989 1.444 -3.794 1.00 29.44 ? 124 SER A CB 1 ATOM 818 O OG . SER A 1 106 ? 6.612 0.353 -2.969 1.00 30.80 ? 124 SER A OG 1 ATOM 819 N N . GLY A 1 107 ? 5.097 2.448 -1.336 1.00 27.79 ? 125 GLY A N 1 ATOM 820 C CA . GLY A 1 107 ? 5.008 2.596 0.116 1.00 26.95 ? 125 GLY A CA 1 ATOM 821 C C . GLY A 1 107 ? 3.816 3.410 0.590 1.00 26.19 ? 125 GLY A C 1 ATOM 822 O O . GLY A 1 107 ? 2.915 3.717 -0.189 1.00 26.48 ? 125 GLY A O 1 ATOM 823 N N . THR A 1 108 ? 3.811 3.737 1.880 1.00 25.52 ? 126 THR A N 1 ATOM 824 C CA . THR A 1 108 ? 2.812 4.618 2.473 1.00 24.72 ? 126 THR A CA 1 ATOM 825 C C . THR A 1 108 ? 3.012 6.046 1.948 1.00 24.27 ? 126 THR A C 1 ATOM 826 O O . THR A 1 108 ? 4.089 6.635 2.109 1.00 23.76 ? 126 THR A O 1 ATOM 827 C CB . THR A 1 108 ? 2.919 4.616 4.015 1.00 24.83 ? 126 THR A CB 1 ATOM 828 O OG1 . THR A 1 108 ? 2.749 3.283 4.512 1.00 25.41 ? 126 THR A OG1 1 ATOM 829 C CG2 . THR A 1 108 ? 1.871 5.533 4.645 1.00 24.97 ? 126 THR A CG2 1 ATOM 830 N N . SER A 1 109 ? 1.971 6.590 1.316 1.00 23.36 ? 127 SER A N 1 ATOM 831 C CA . SER A 1 109 ? 2.021 7.938 0.766 1.00 22.42 ? 127 SER A CA 1 ATOM 832 C C . SER A 1 109 ? 1.689 9.016 1.807 1.00 21.66 ? 127 SER A C 1 ATOM 833 O O . SER A 1 109 ? 0.943 8.778 2.756 1.00 21.24 ? 127 SER A O 1 ATOM 834 C CB . SER A 1 109 ? 1.095 8.055 -0.451 1.00 22.46 ? 127 SER A CB 1 ATOM 835 O OG . SER A 1 109 ? -0.266 7.908 -0.085 1.00 23.14 ? 127 SER A OG 1 ATOM 836 N N . PHE A 1 110 ? 2.268 10.199 1.627 1.00 20.63 ? 128 PHE A N 1 ATOM 837 C CA . PHE A 1 110 ? 1.884 11.369 2.408 1.00 19.53 ? 128 PHE A CA 1 ATOM 838 C C . PHE A 1 110 ? 1.803 12.586 1.499 1.00 19.19 ? 128 PHE A C 1 ATOM 839 O O . PHE A 1 110 ? 2.329 12.582 0.388 1.00 18.86 ? 128 PHE A O 1 ATOM 840 C CB . PHE A 1 110 ? 2.829 11.601 3.598 1.00 19.36 ? 128 PHE A CB 1 ATOM 841 C CG . PHE A 1 110 ? 4.207 12.092 3.214 1.00 18.94 ? 128 PHE A CG 1 ATOM 842 C CD1 . PHE A 1 110 ? 4.445 13.452 2.986 1.00 16.94 ? 128 PHE A CD1 1 ATOM 843 C CD2 . PHE A 1 110 ? 5.270 11.194 3.093 1.00 17.92 ? 128 PHE A CD2 1 ATOM 844 C CE1 . PHE A 1 110 ? 5.714 13.909 2.635 1.00 16.65 ? 128 PHE A CE1 1 ATOM 845 C CE2 . PHE A 1 110 ? 6.550 11.642 2.746 1.00 17.63 ? 128 PHE A CE2 1 ATOM 846 C CZ . PHE A 1 110 ? 6.770 13.005 2.516 1.00 17.29 ? 128 PHE A CZ 1 ATOM 847 N N . ASN A 1 111 ? 1.129 13.621 1.982 1.00 19.02 ? 129 ASN A N 1 ATOM 848 C CA . ASN A 1 111 ? 0.859 14.808 1.193 1.00 18.62 ? 129 ASN A CA 1 ATOM 849 C C . ASN A 1 111 ? 0.810 16.006 2.128 1.00 18.41 ? 129 ASN A C 1 ATOM 850 O O . ASN A 1 111 ? -0.156 16.188 2.874 1.00 18.28 ? 129 ASN A O 1 ATOM 851 C CB . ASN A 1 111 ? -0.453 14.648 0.420 1.00 18.61 ? 129 ASN A CB 1 ATOM 852 C CG . ASN A 1 111 ? -0.607 15.670 -0.693 1.00 18.87 ? 129 ASN A CG 1 ATOM 853 O OD1 . ASN A 1 111 ? -0.708 16.874 -0.447 1.00 18.96 ? 129 ASN A OD1 1 ATOM 854 N ND2 . ASN A 1 111 ? -0.644 15.189 -1.925 1.00 19.46 ? 129 ASN A ND2 1 ATOM 855 N N . ALA A 1 112 ? 1.875 16.801 2.095 1.00 18.09 ? 130 ALA A N 1 ATOM 856 C CA . ALA A 1 112 ? 2.074 17.865 3.064 1.00 17.88 ? 130 ALA A CA 1 ATOM 857 C C . ALA A 1 112 ? 1.832 19.223 2.436 1.00 17.90 ? 130 ALA A C 1 ATOM 858 O O . ALA A 1 112 ? 2.417 19.559 1.406 1.00 17.35 ? 130 ALA A O 1 ATOM 859 C CB . ALA A 1 112 ? 3.472 17.790 3.647 1.00 17.62 ? 130 ALA A CB 1 ATOM 860 N N . VAL A 1 113 ? 0.938 19.983 3.058 1.00 18.55 ? 131 VAL A N 1 ATOM 861 C CA . VAL A 1 113 ? 0.657 21.363 2.658 1.00 18.95 ? 131 VAL A CA 1 ATOM 862 C C . VAL A 1 113 ? 0.775 22.294 3.872 1.00 18.83 ? 131 VAL A C 1 ATOM 863 O O . VAL A 1 113 ? 0.526 21.870 5.011 1.00 19.32 ? 131 VAL A O 1 ATOM 864 C CB . VAL A 1 113 ? -0.732 21.516 1.973 1.00 19.09 ? 131 VAL A CB 1 ATOM 865 C CG1 . VAL A 1 113 ? -0.760 20.772 0.644 1.00 19.64 ? 131 VAL A CG1 1 ATOM 866 C CG2 . VAL A 1 113 ? -1.850 21.036 2.882 1.00 19.86 ? 131 VAL A CG2 1 ATOM 867 N N . PRO A 1 114 ? 1.190 23.553 3.639 1.00 18.53 ? 132 PRO A N 1 ATOM 868 C CA . PRO A 1 114 ? 1.305 24.508 4.734 1.00 18.39 ? 132 PRO A CA 1 ATOM 869 C C . PRO A 1 114 ? -0.053 24.839 5.352 1.00 18.52 ? 132 PRO A C 1 ATOM 870 O O . PRO A 1 114 ? -1.063 24.941 4.648 1.00 18.41 ? 132 PRO A O 1 ATOM 871 C CB . PRO A 1 114 ? 1.923 25.739 4.072 1.00 17.79 ? 132 PRO A CB 1 ATOM 872 C CG . PRO A 1 114 ? 1.606 25.617 2.652 1.00 18.40 ? 132 PRO A CG 1 ATOM 873 C CD . PRO A 1 114 ? 1.576 24.151 2.350 1.00 18.60 ? 132 PRO A CD 1 ATOM 874 N N . LEU A 1 115 ? -0.069 24.982 6.668 1.00 18.68 ? 133 LEU A N 1 ATOM 875 C CA . LEU A 1 115 ? -1.300 25.240 7.391 1.00 19.21 ? 133 LEU A CA 1 ATOM 876 C C . LEU A 1 115 ? -1.816 26.663 7.172 1.00 19.07 ? 133 LEU A C 1 ATOM 877 O O . LEU A 1 115 ? -3.019 26.873 7.057 1.00 18.98 ? 133 LEU A O 1 ATOM 878 C CB . LEU A 1 115 ? -1.088 24.970 8.884 1.00 19.31 ? 133 LEU A CB 1 ATOM 879 C CG . LEU A 1 115 ? -2.141 25.287 9.949 1.00 20.25 ? 133 LEU A CG 1 ATOM 880 C CD1 . LEU A 1 115 ? -3.458 24.564 9.685 1.00 20.99 ? 133 LEU A CD1 1 ATOM 881 C CD2 . LEU A 1 115 ? -1.583 24.924 11.329 1.00 19.85 ? 133 LEU A CD2 1 ATOM 882 N N . HIS A 1 116 ? -0.907 27.631 7.106 1.00 18.74 ? 134 HIS A N 1 ATOM 883 C CA . HIS A 1 116 ? -1.314 29.036 7.171 1.00 18.73 ? 134 HIS A CA 1 ATOM 884 C C . HIS A 1 116 ? -1.154 29.785 5.857 1.00 18.41 ? 134 HIS A C 1 ATOM 885 O O . HIS A 1 116 ? -0.444 29.307 4.962 1.00 18.08 ? 134 HIS A O 1 ATOM 886 C CB . HIS A 1 116 ? -0.576 29.742 8.306 1.00 18.84 ? 134 HIS A CB 1 ATOM 887 C CG . HIS A 1 116 ? -0.931 29.218 9.662 1.00 19.79 ? 134 HIS A CG 1 ATOM 888 N ND1 . HIS A 1 116 ? -2.227 29.184 10.130 1.00 20.93 ? 134 HIS A ND1 1 ATOM 889 C CD2 . HIS A 1 116 ? -0.160 28.702 10.647 1.00 20.11 ? 134 HIS A CD2 1 ATOM 890 C CE1 . HIS A 1 116 ? -2.238 28.672 11.347 1.00 22.55 ? 134 HIS A CE1 1 ATOM 891 N NE2 . HIS A 1 116 ? -0.996 28.376 11.687 1.00 22.30 ? 134 HIS A NE2 1 ATOM 892 N N . PRO A 1 117 ? -1.827 30.953 5.728 1.00 18.44 ? 135 PRO A N 1 ATOM 893 C CA . PRO A 1 117 ? -1.765 31.727 4.488 1.00 18.51 ? 135 PRO A CA 1 ATOM 894 C C . PRO A 1 117 ? -0.353 32.105 4.068 1.00 18.99 ? 135 PRO A C 1 ATOM 895 O O . PRO A 1 117 ? 0.477 32.481 4.896 1.00 18.36 ? 135 PRO A O 1 ATOM 896 C CB . PRO A 1 117 ? -2.569 32.992 4.813 1.00 18.61 ? 135 PRO A CB 1 ATOM 897 C CG . PRO A 1 117 ? -3.482 32.587 5.911 1.00 18.59 ? 135 PRO A CG 1 ATOM 898 C CD . PRO A 1 117 ? -2.704 31.599 6.723 1.00 18.13 ? 135 PRO A CD 1 ATOM 899 N N . ASN A 1 118 ? -0.111 31.978 2.767 1.00 19.89 ? 136 ASN A N 1 ATOM 900 C CA . ASN A 1 118 ? 1.087 32.475 2.106 1.00 20.44 ? 136 ASN A CA 1 ATOM 901 C C . ASN A 1 118 ? 2.388 32.101 2.811 1.00 20.18 ? 136 ASN A C 1 ATOM 902 O O . ASN A 1 118 ? 3.239 32.957 3.107 1.00 20.64 ? 136 ASN A O 1 ATOM 903 C CB . ASN A 1 118 ? 0.942 33.973 1.842 1.00 21.12 ? 136 ASN A CB 1 ATOM 904 C CG . ASN A 1 118 ? -0.427 34.325 1.231 1.00 22.63 ? 136 ASN A CG 1 ATOM 905 O OD1 . ASN A 1 118 ? -1.057 35.309 1.629 1.00 25.06 ? 136 ASN A OD1 1 ATOM 906 N ND2 . ASN A 1 118 ? -0.902 33.497 0.290 1.00 21.64 ? 136 ASN A ND2 1 ATOM 907 N N . THR A 1 119 ? 2.512 30.806 3.091 1.00 19.13 ? 137 THR A N 1 ATOM 908 C CA . THR A 1 119 ? 3.732 30.249 3.650 1.00 18.55 ? 137 THR A CA 1 ATOM 909 C C . THR A 1 119 ? 4.344 29.247 2.665 1.00 17.85 ? 137 THR A C 1 ATOM 910 O O . THR A 1 119 ? 3.656 28.720 1.781 1.00 17.65 ? 137 THR A O 1 ATOM 911 C CB . THR A 1 119 ? 3.507 29.601 5.037 1.00 18.56 ? 137 THR A CB 1 ATOM 912 O OG1 . THR A 1 119 ? 2.403 28.695 4.977 1.00 19.50 ? 137 THR A OG1 1 ATOM 913 C CG2 . THR A 1 119 ? 3.220 30.662 6.098 1.00 18.56 ? 137 THR A CG2 1 ATOM 914 N N . VAL A 1 120 ? 5.647 29.015 2.812 1.00 16.63 ? 138 VAL A N 1 ATOM 915 C CA . VAL A 1 120 ? 6.402 28.160 1.901 1.00 15.15 ? 138 VAL A CA 1 ATOM 916 C C . VAL A 1 120 ? 7.374 27.313 2.718 1.00 14.45 ? 138 VAL A C 1 ATOM 917 O O . VAL A 1 120 ? 7.513 27.518 3.924 1.00 14.35 ? 138 VAL A O 1 ATOM 918 C CB . VAL A 1 120 ? 7.190 28.993 0.852 1.00 15.16 ? 138 VAL A CB 1 ATOM 919 C CG1 . VAL A 1 120 ? 6.243 29.811 -0.029 1.00 14.77 ? 138 VAL A CG1 1 ATOM 920 C CG2 . VAL A 1 120 ? 8.211 29.903 1.537 1.00 14.62 ? 138 VAL A CG2 1 ATOM 921 N N . LEU A 1 121 ? 8.042 26.368 2.069 1.00 13.11 ? 139 LEU A N 1 ATOM 922 C CA . LEU A 1 121 ? 9.004 25.515 2.762 1.00 12.22 ? 139 LEU A CA 1 ATOM 923 C C . LEU A 1 121 ? 10.237 26.329 3.139 1.00 11.76 ? 139 LEU A C 1 ATOM 924 O O . LEU A 1 121 ? 10.903 26.894 2.269 1.00 11.19 ? 139 LEU A O 1 ATOM 925 C CB . LEU A 1 121 ? 9.372 24.296 1.911 1.00 11.75 ? 139 LEU A CB 1 ATOM 926 C CG . LEU A 1 121 ? 10.247 23.211 2.548 1.00 12.07 ? 139 LEU A CG 1 ATOM 927 C CD1 . LEU A 1 121 ? 9.541 22.482 3.703 1.00 12.19 ? 139 LEU A CD1 1 ATOM 928 C CD2 . LEU A 1 121 ? 10.694 22.222 1.488 1.00 11.87 ? 139 LEU A CD2 1 ATOM 929 N N . ARG A 1 122 ? 10.507 26.406 4.441 1.00 11.78 ? 140 ARG A N 1 ATOM 930 C CA . ARG A 1 122 ? 11.636 27.181 4.964 1.00 11.98 ? 140 ARG A CA 1 ATOM 931 C C . ARG A 1 122 ? 12.813 26.326 5.403 1.00 11.97 ? 140 ARG A C 1 ATOM 932 O O . ARG A 1 122 ? 13.970 26.744 5.280 1.00 12.08 ? 140 ARG A O 1 ATOM 933 C CB . ARG A 1 122 ? 11.195 28.129 6.091 1.00 11.73 ? 140 ARG A CB 1 ATOM 934 C CG . ARG A 1 122 ? 10.507 29.414 5.588 1.00 12.12 ? 140 ARG A CG 1 ATOM 935 C CD . ARG A 1 122 ? 11.217 30.060 4.390 1.00 12.96 ? 140 ARG A CD 1 ATOM 936 N NE . ARG A 1 122 ? 10.561 31.294 3.943 1.00 13.27 ? 140 ARG A NE 1 ATOM 937 C CZ . ARG A 1 122 ? 10.689 31.836 2.731 1.00 14.59 ? 140 ARG A CZ 1 ATOM 938 N NH1 . ARG A 1 122 ? 11.447 31.265 1.802 1.00 14.61 ? 140 ARG A NH1 1 ATOM 939 N NH2 . ARG A 1 122 ? 10.041 32.959 2.437 1.00 15.62 ? 140 ARG A NH2 1 ATOM 940 N N . PHE A 1 123 ? 12.521 25.136 5.920 1.00 12.04 ? 141 PHE A N 1 ATOM 941 C CA . PHE A 1 123 ? 13.560 24.159 6.247 1.00 12.40 ? 141 PHE A CA 1 ATOM 942 C C . PHE A 1 123 ? 12.964 22.775 6.443 1.00 12.91 ? 141 PHE A C 1 ATOM 943 O O . PHE A 1 123 ? 11.742 22.623 6.510 1.00 12.71 ? 141 PHE A O 1 ATOM 944 C CB . PHE A 1 123 ? 14.450 24.586 7.444 1.00 12.31 ? 141 PHE A CB 1 ATOM 945 C CG . PHE A 1 123 ? 13.740 24.639 8.783 1.00 12.95 ? 141 PHE A CG 1 ATOM 946 C CD1 . PHE A 1 123 ? 13.792 23.558 9.660 1.00 13.41 ? 141 PHE A CD1 1 ATOM 947 C CD2 . PHE A 1 123 ? 13.060 25.786 9.184 1.00 13.97 ? 141 PHE A CD2 1 ATOM 948 C CE1 . PHE A 1 123 ? 13.155 23.609 10.897 1.00 13.59 ? 141 PHE A CE1 1 ATOM 949 C CE2 . PHE A 1 123 ? 12.406 25.848 10.428 1.00 13.56 ? 141 PHE A CE2 1 ATOM 950 C CZ . PHE A 1 123 ? 12.456 24.773 11.281 1.00 13.05 ? 141 PHE A CZ 1 ATOM 951 N N . ILE A 1 124 ? 13.835 21.767 6.498 1.00 13.01 ? 142 ILE A N 1 ATOM 952 C CA . ILE A 1 124 ? 13.400 20.396 6.709 1.00 13.43 ? 142 ILE A CA 1 ATOM 953 C C . ILE A 1 124 ? 14.056 19.827 7.971 1.00 14.02 ? 142 ILE A C 1 ATOM 954 O O . ILE A 1 124 ? 15.118 20.282 8.393 1.00 14.25 ? 142 ILE A O 1 ATOM 955 C CB . ILE A 1 124 ? 13.694 19.474 5.464 1.00 13.52 ? 142 ILE A CB 1 ATOM 956 C CG1 . ILE A 1 124 ? 15.200 19.257 5.240 1.00 12.93 ? 142 ILE A CG1 1 ATOM 957 C CG2 . ILE A 1 124 ? 13.028 20.026 4.192 1.00 12.52 ? 142 ILE A CG2 1 ATOM 958 C CD1 . ILE A 1 124 ? 15.522 18.060 4.321 1.00 13.23 ? 142 ILE A CD1 1 ATOM 959 N N . SER A 1 125 ? 13.407 18.849 8.580 1.00 14.21 ? 143 SER A N 1 ATOM 960 C CA . SER A 1 125 ? 14.062 18.051 9.598 1.00 14.77 ? 143 SER A CA 1 ATOM 961 C C . SER A 1 125 ? 13.746 16.586 9.333 1.00 15.11 ? 143 SER A C 1 ATOM 962 O O . SER A 1 125 ? 13.162 16.243 8.299 1.00 15.21 ? 143 SER A O 1 ATOM 963 C CB . SER A 1 125 ? 13.632 18.482 11.011 1.00 14.65 ? 143 SER A CB 1 ATOM 964 O OG . SER A 1 125 ? 12.243 18.297 11.214 1.00 14.70 ? 143 SER A OG 1 ATOM 965 N N . GLY A 1 126 ? 14.148 15.725 10.258 1.00 15.91 ? 144 GLY A N 1 ATOM 966 C CA . GLY A 1 126 ? 13.841 14.308 10.165 1.00 16.53 ? 144 GLY A CA 1 ATOM 967 C C . GLY A 1 126 ? 14.806 13.461 10.960 1.00 17.02 ? 144 GLY A C 1 ATOM 968 O O . GLY A 1 126 ? 15.400 13.926 11.947 1.00 16.77 ? 144 GLY A O 1 ATOM 969 N N . ARG A 1 127 ? 14.948 12.213 10.520 1.00 17.23 ? 145 ARG A N 1 ATOM 970 C CA . ARG A 1 127 ? 15.859 11.246 11.128 1.00 17.85 ? 145 ARG A CA 1 ATOM 971 C C . ARG A 1 127 ? 16.710 10.630 10.032 1.00 17.82 ? 145 ARG A C 1 ATOM 972 O O . ARG A 1 127 ? 16.230 10.407 8.918 1.00 17.99 ? 145 ARG A O 1 ATOM 973 C CB . ARG A 1 127 ? 15.080 10.141 11.848 1.00 17.65 ? 145 ARG A CB 1 ATOM 974 C CG . ARG A 1 127 ? 14.064 10.626 12.884 1.00 18.74 ? 145 ARG A CG 1 ATOM 975 C CD . ARG A 1 127 ? 13.571 9.477 13.764 1.00 18.87 ? 145 ARG A CD 1 ATOM 976 N NE . ARG A 1 127 ? 14.622 9.046 14.686 1.00 22.84 ? 145 ARG A NE 1 ATOM 977 C CZ . ARG A 1 127 ? 14.795 9.510 15.925 1.00 23.88 ? 145 ARG A CZ 1 ATOM 978 N NH1 . ARG A 1 127 ? 13.975 10.424 16.432 1.00 23.50 ? 145 ARG A NH1 1 ATOM 979 N NH2 . ARG A 1 127 ? 15.798 9.051 16.664 1.00 24.80 ? 145 ARG A NH2 1 ATOM 980 N N . SER A 1 128 ? 17.970 10.354 10.342 1.00 18.05 ? 146 SER A N 1 ATOM 981 C CA . SER A 1 128 ? 18.875 9.756 9.370 1.00 18.30 ? 146 SER A CA 1 ATOM 982 C C . SER A 1 128 ? 19.918 8.848 10.014 1.00 18.54 ? 146 SER A C 1 ATOM 983 O O . SER A 1 128 ? 20.240 8.976 11.196 1.00 18.48 ? 146 SER A O 1 ATOM 984 C CB . SER A 1 128 ? 19.556 10.834 8.508 1.00 18.20 ? 146 SER A CB 1 ATOM 985 O OG . SER A 1 128 ? 20.608 11.478 9.203 1.00 18.50 ? 146 SER A OG 1 ATOM 986 N N . GLY A 1 129 ? 20.428 7.923 9.211 1.00 18.68 ? 147 GLY A N 1 ATOM 987 C CA . GLY A 1 129 ? 21.527 7.055 9.602 1.00 18.77 ? 147 GLY A CA 1 ATOM 988 C C . GLY A 1 129 ? 22.277 6.761 8.332 1.00 18.79 ? 147 GLY A C 1 ATOM 989 O O . GLY A 1 129 ? 22.936 7.647 7.783 1.00 19.25 ? 147 GLY A O 1 ATOM 990 N N . SER A 1 130 ? 22.147 5.529 7.845 1.00 18.60 ? 148 SER A N 1 ATOM 991 C CA . SER A 1 130 ? 22.706 5.149 6.553 1.00 18.75 ? 148 SER A CA 1 ATOM 992 C C . SER A 1 130 ? 21.707 5.467 5.434 1.00 18.24 ? 148 SER A C 1 ATOM 993 O O . SER A 1 130 ? 22.051 5.471 4.250 1.00 18.20 ? 148 SER A O 1 ATOM 994 C CB . SER A 1 130 ? 23.108 3.667 6.543 1.00 18.97 ? 148 SER A CB 1 ATOM 995 O OG . SER A 1 130 ? 21.960 2.834 6.568 1.00 21.63 ? 148 SER A OG 1 ATOM 996 N N . LEU A 1 131 ? 20.469 5.748 5.833 1.00 17.82 ? 149 LEU A N 1 ATOM 997 C CA . LEU A 1 131 ? 19.401 6.157 4.924 1.00 17.03 ? 149 LEU A CA 1 ATOM 998 C C . LEU A 1 131 ? 18.683 7.350 5.548 1.00 16.66 ? 149 LEU A C 1 ATOM 999 O O . LEU A 1 131 ? 19.109 7.842 6.594 1.00 16.92 ? 149 LEU A O 1 ATOM 1000 C CB . LEU A 1 131 ? 18.417 4.999 4.706 1.00 16.75 ? 149 LEU A CB 1 ATOM 1001 C CG . LEU A 1 131 ? 18.949 3.722 4.035 1.00 15.94 ? 149 LEU A CG 1 ATOM 1002 C CD1 . LEU A 1 131 ? 17.954 2.594 4.195 1.00 14.90 ? 149 LEU A CD1 1 ATOM 1003 C CD2 . LEU A 1 131 ? 19.287 3.949 2.560 1.00 14.83 ? 149 LEU A CD2 1 ATOM 1004 N N . ILE A 1 132 ? 17.607 7.814 4.914 1.00 16.03 ? 150 ILE A N 1 ATOM 1005 C CA . ILE A 1 132 ? 16.700 8.758 5.556 1.00 15.73 ? 150 ILE A CA 1 ATOM 1006 C C . ILE A 1 132 ? 15.551 7.967 6.167 1.00 16.03 ? 150 ILE A C 1 ATOM 1007 O O . ILE A 1 132 ? 14.771 7.331 5.459 1.00 16.03 ? 150 ILE A O 1 ATOM 1008 C CB . ILE A 1 132 ? 16.181 9.884 4.596 1.00 15.79 ? 150 ILE A CB 1 ATOM 1009 C CG1 . ILE A 1 132 ? 17.359 10.656 3.973 1.00 14.82 ? 150 ILE A CG1 1 ATOM 1010 C CG2 . ILE A 1 132 ? 15.225 10.847 5.338 1.00 13.82 ? 150 ILE A CG2 1 ATOM 1011 C CD1 . ILE A 1 132 ? 18.347 11.280 5.004 1.00 11.51 ? 150 ILE A CD1 1 ATOM 1012 N N . ASP A 1 133 ? 15.481 7.996 7.492 1.00 16.31 ? 151 ASP A N 1 ATOM 1013 C CA . ASP A 1 133 ? 14.502 7.222 8.246 1.00 16.62 ? 151 ASP A CA 1 ATOM 1014 C C . ASP A 1 133 ? 13.149 7.922 8.260 1.00 16.63 ? 151 ASP A C 1 ATOM 1015 O O . ASP A 1 133 ? 12.096 7.270 8.229 1.00 16.60 ? 151 ASP A O 1 ATOM 1016 C CB . ASP A 1 133 ? 15.006 7.003 9.674 1.00 16.64 ? 151 ASP A CB 1 ATOM 1017 C CG . ASP A 1 133 ? 16.250 6.145 9.713 1.00 17.77 ? 151 ASP A CG 1 ATOM 1018 O OD1 . ASP A 1 133 ? 16.111 4.911 9.853 1.00 19.75 ? 151 ASP A OD1 1 ATOM 1019 O OD2 . ASP A 1 133 ? 17.361 6.690 9.558 1.00 17.77 ? 151 ASP A OD2 1 ATOM 1020 N N . ALA A 1 134 ? 13.192 9.254 8.288 1.00 16.11 ? 152 ALA A N 1 ATOM 1021 C CA . ALA A 1 134 ? 11.992 10.067 8.429 1.00 15.90 ? 152 ALA A CA 1 ATOM 1022 C C . ALA A 1 134 ? 12.270 11.505 7.998 1.00 15.51 ? 152 ALA A C 1 ATOM 1023 O O . ALA A 1 134 ? 13.415 11.954 8.014 1.00 15.50 ? 152 ALA A O 1 ATOM 1024 C CB . ALA A 1 134 ? 11.482 10.024 9.875 1.00 15.71 ? 152 ALA A CB 1 ATOM 1025 N N . ILE A 1 135 ? 11.212 12.214 7.604 1.00 15.35 ? 153 ILE A N 1 ATOM 1026 C CA . ILE A 1 135 ? 11.319 13.614 7.187 1.00 14.34 ? 153 ILE A CA 1 ATOM 1027 C C . ILE A 1 135 ? 10.149 14.442 7.699 1.00 14.11 ? 153 ILE A C 1 ATOM 1028 O O . ILE A 1 135 ? 9.035 13.945 7.851 1.00 14.08 ? 153 ILE A O 1 ATOM 1029 C CB . ILE A 1 135 ? 11.462 13.751 5.641 1.00 14.38 ? 153 ILE A CB 1 ATOM 1030 C CG1 . ILE A 1 135 ? 11.948 15.162 5.261 1.00 13.49 ? 153 ILE A CG1 1 ATOM 1031 C CG2 . ILE A 1 135 ? 10.158 13.331 4.909 1.00 14.42 ? 153 ILE A CG2 1 ATOM 1032 C CD1 . ILE A 1 135 ? 12.295 15.345 3.804 1.00 13.99 ? 153 ILE A CD1 1 ATOM 1033 N N . GLY A 1 136 ? 10.420 15.711 7.974 1.00 14.09 ? 154 GLY A N 1 ATOM 1034 C CA . GLY A 1 136 ? 9.389 16.655 8.366 1.00 14.01 ? 154 GLY A CA 1 ATOM 1035 C C . GLY A 1 136 ? 9.598 17.958 7.636 1.00 14.23 ? 154 GLY A C 1 ATOM 1036 O O . GLY A 1 136 ? 10.731 18.346 7.349 1.00 14.46 ? 154 GLY A O 1 ATOM 1037 N N . LEU A 1 137 ? 8.503 18.636 7.324 1.00 14.65 ? 155 LEU A N 1 ATOM 1038 C CA . LEU A 1 137 ? 8.567 19.856 6.534 1.00 15.02 ? 155 LEU A CA 1 ATOM 1039 C C . LEU A 1 137 ? 8.164 21.021 7.413 1.00 15.01 ? 155 LEU A C 1 ATOM 1040 O O . LEU A 1 137 ? 7.177 20.931 8.135 1.00 15.52 ? 155 LEU A O 1 ATOM 1041 C CB . LEU A 1 137 ? 7.634 19.772 5.311 1.00 14.99 ? 155 LEU A CB 1 ATOM 1042 C CG . LEU A 1 137 ? 7.779 18.699 4.216 1.00 15.14 ? 155 LEU A CG 1 ATOM 1043 C CD1 . LEU A 1 137 ? 9.235 18.503 3.767 1.00 14.34 ? 155 LEU A CD1 1 ATOM 1044 C CD2 . LEU A 1 137 ? 7.150 17.370 4.621 1.00 15.16 ? 155 LEU A CD2 1 ATOM 1045 N N . HIS A 1 138 ? 8.923 22.112 7.353 1.00 14.82 ? 156 HIS A N 1 ATOM 1046 C CA . HIS A 1 138 ? 8.626 23.290 8.164 1.00 14.38 ? 156 HIS A CA 1 ATOM 1047 C C . HIS A 1 138 ? 8.274 24.483 7.285 1.00 14.29 ? 156 HIS A C 1 ATOM 1048 O O . HIS A 1 138 ? 9.106 24.971 6.516 1.00 13.95 ? 156 HIS A O 1 ATOM 1049 C CB . HIS A 1 138 ? 9.795 23.631 9.088 1.00 14.31 ? 156 HIS A CB 1 ATOM 1050 C CG . HIS A 1 138 ? 10.154 22.537 10.049 1.00 14.74 ? 156 HIS A CG 1 ATOM 1051 N ND1 . HIS A 1 138 ? 9.929 22.637 11.405 1.00 12.76 ? 156 HIS A ND1 1 ATOM 1052 C CD2 . HIS A 1 138 ? 10.749 21.333 9.855 1.00 14.68 ? 156 HIS A CD2 1 ATOM 1053 C CE1 . HIS A 1 138 ? 10.357 21.540 12.005 1.00 14.12 ? 156 HIS A CE1 1 ATOM 1054 N NE2 . HIS A 1 138 ? 10.861 20.733 11.088 1.00 15.70 ? 156 HIS A NE2 1 ATOM 1055 N N . TRP A 1 139 ? 7.033 24.940 7.421 1.00 14.22 ? 157 TRP A N 1 ATOM 1056 C CA . TRP A 1 139 ? 6.490 26.027 6.623 1.00 14.45 ? 157 TRP A CA 1 ATOM 1057 C C . TRP A 1 139 ? 6.566 27.350 7.384 1.00 15.27 ? 157 TRP A C 1 ATOM 1058 O O . TRP A 1 139 ? 6.376 27.382 8.597 1.00 14.97 ? 157 TRP A O 1 ATOM 1059 C CB . TRP A 1 139 ? 5.037 25.716 6.239 1.00 13.89 ? 157 TRP A CB 1 ATOM 1060 C CG . TRP A 1 139 ? 4.835 24.290 5.725 1.00 12.96 ? 157 TRP A CG 1 ATOM 1061 C CD1 . TRP A 1 139 ? 4.417 23.202 6.451 1.00 13.00 ? 157 TRP A CD1 1 ATOM 1062 C CD2 . TRP A 1 139 ? 5.060 23.816 4.392 1.00 11.97 ? 157 TRP A CD2 1 ATOM 1063 N NE1 . TRP A 1 139 ? 4.363 22.082 5.648 1.00 12.25 ? 157 TRP A NE1 1 ATOM 1064 C CE2 . TRP A 1 139 ? 4.757 22.428 4.382 1.00 12.60 ? 157 TRP A CE2 1 ATOM 1065 C CE3 . TRP A 1 139 ? 5.476 24.425 3.201 1.00 12.94 ? 157 TRP A CE3 1 ATOM 1066 C CZ2 . TRP A 1 139 ? 4.849 21.645 3.219 1.00 12.64 ? 157 TRP A CZ2 1 ATOM 1067 C CZ3 . TRP A 1 139 ? 5.581 23.640 2.043 1.00 13.09 ? 157 TRP A CZ3 1 ATOM 1068 C CH2 . TRP A 1 139 ? 5.264 22.263 2.067 1.00 12.95 ? 157 TRP A CH2 1 ATOM 1069 N N . ASP A 1 140 ? 6.858 28.438 6.671 1.00 16.34 ? 158 ASP A N 1 ATOM 1070 C CA . ASP A 1 140 ? 6.819 29.778 7.271 1.00 17.58 ? 158 ASP A CA 1 ATOM 1071 C C . ASP A 1 140 ? 6.751 30.868 6.210 1.00 18.23 ? 158 ASP A C 1 ATOM 1072 O O . ASP A 1 140 ? 6.889 30.596 5.018 1.00 18.27 ? 158 ASP A O 1 ATOM 1073 C CB . ASP A 1 140 ? 8.033 30.003 8.182 1.00 17.37 ? 158 ASP A CB 1 ATOM 1074 C CG . ASP A 1 140 ? 7.717 30.887 9.388 1.00 18.41 ? 158 ASP A CG 1 ATOM 1075 O OD1 . ASP A 1 140 ? 6.708 31.629 9.374 1.00 19.51 ? 158 ASP A OD1 1 ATOM 1076 O OD2 . ASP A 1 140 ? 8.504 30.850 10.351 1.00 18.54 ? 158 ASP A OD2 1 ATOM 1077 N N . VAL A 1 141 ? 6.534 32.104 6.654 1.00 19.62 ? 159 VAL A N 1 ATOM 1078 C CA . VAL A 1 141 ? 6.565 33.279 5.771 1.00 20.46 ? 159 VAL A CA 1 ATOM 1079 C C . VAL A 1 141 ? 7.913 33.424 5.036 1.00 20.97 ? 159 VAL A C 1 ATOM 1080 O O . VAL A 1 141 ? 8.977 33.089 5.562 1.00 21.25 ? 159 VAL A O 1 ATOM 1081 C CB . VAL A 1 141 ? 6.214 34.582 6.545 1.00 20.76 ? 159 VAL A CB 1 ATOM 1082 C CG1 . VAL A 1 141 ? 4.779 34.521 7.061 1.00 20.51 ? 159 VAL A CG1 1 ATOM 1083 C CG2 . VAL A 1 141 ? 7.187 34.809 7.713 1.00 20.64 ? 159 VAL A CG2 1 ATOM 1084 O OXT . VAL A 1 141 ? 7.983 33.859 3.880 1.00 21.60 ? 159 VAL A OXT 1 HETATM 1085 N N . SER B 2 . ? 20.274 -1.094 9.404 1.00 34.64 ? 201 SER A N 1 HETATM 1086 C CA . SER B 2 . ? 21.749 -0.908 9.243 1.00 34.81 ? 201 SER A CA 1 HETATM 1087 C C . SER B 2 . ? 22.512 -1.453 10.441 1.00 35.21 ? 201 SER A C 1 HETATM 1088 O O . SER B 2 . ? 21.902 -1.747 11.474 1.00 35.54 ? 201 SER A O 1 HETATM 1089 C CB . SER B 2 . ? 22.091 0.570 9.064 1.00 34.60 ? 201 SER A CB 1 HETATM 1090 O OG . SER B 2 . ? 21.905 1.285 10.274 1.00 32.84 ? 201 SER A OG 1 HETATM 1091 O OXT . SER B 2 . ? 23.745 -1.592 10.401 1.00 35.48 ? 201 SER A OXT 1 HETATM 1092 C C1 . MAN C 3 . ? 21.811 2.695 10.561 1.00 28.50 ? 202 MAN A C1 1 HETATM 1093 C C2 . MAN C 3 . ? 21.307 3.186 11.917 1.00 27.50 ? 202 MAN A C2 1 HETATM 1094 C C3 . MAN C 3 . ? 19.803 2.921 12.040 1.00 26.84 ? 202 MAN A C3 1 HETATM 1095 C C4 . MAN C 3 . ? 19.024 3.508 10.855 1.00 26.85 ? 202 MAN A C4 1 HETATM 1096 C C5 . MAN C 3 . ? 19.652 3.075 9.527 1.00 26.56 ? 202 MAN A C5 1 HETATM 1097 C C6 . MAN C 3 . ? 19.005 3.716 8.298 1.00 26.55 ? 202 MAN A C6 1 HETATM 1098 O O2 . MAN C 3 . ? 21.599 4.588 12.068 1.00 27.70 ? 202 MAN A O2 1 HETATM 1099 O O3 . MAN C 3 . ? 19.308 3.432 13.285 1.00 25.83 ? 202 MAN A O3 1 HETATM 1100 O O4 . MAN C 3 . ? 17.659 3.072 10.911 1.00 27.07 ? 202 MAN A O4 1 HETATM 1101 O O5 . MAN C 3 . ? 21.065 3.344 9.524 1.00 27.88 ? 202 MAN A O5 1 HETATM 1102 O O6 . MAN C 3 . ? 19.206 5.136 8.282 1.00 26.24 ? 202 MAN A O6 1 HETATM 1103 CL CL . CL D 4 . ? 28.176 25.597 0.012 1.00 22.72 ? 203 CL A CL 1 HETATM 1104 CL CL . CL E 4 . ? 8.202 19.566 16.417 1.00 53.11 ? 204 CL A CL 1 HETATM 1105 O O . HOH F 5 . ? 2.094 27.509 7.703 1.00 16.21 ? 301 HOH A O 1 HETATM 1106 O O . HOH F 5 . ? 1.760 23.055 12.849 1.00 16.07 ? 302 HOH A O 1 HETATM 1107 O O . HOH F 5 . ? 0.532 27.069 13.730 1.00 33.17 ? 303 HOH A O 1 HETATM 1108 O O . HOH F 5 . ? 8.426 26.629 10.423 1.00 23.77 ? 304 HOH A O 1 HETATM 1109 O O . HOH F 5 . ? 8.448 24.807 12.353 1.00 28.44 ? 305 HOH A O 1 HETATM 1110 O O . HOH F 5 . ? 11.945 28.433 13.013 1.00 22.16 ? 306 HOH A O 1 HETATM 1111 O O . HOH F 5 . ? 1.358 16.671 9.722 1.00 33.06 ? 307 HOH A O 1 HETATM 1112 O O . HOH F 5 . ? 0.219 18.994 6.076 1.00 21.57 ? 308 HOH A O 1 HETATM 1113 O O . HOH F 5 . ? 1.177 22.102 8.158 1.00 37.80 ? 309 HOH A O 1 HETATM 1114 O O . HOH F 5 . ? 10.871 16.035 11.502 1.00 29.06 ? 310 HOH A O 1 HETATM 1115 O O . HOH F 5 . ? 5.225 12.539 14.275 1.00 31.33 ? 311 HOH A O 1 HETATM 1116 O O . HOH F 5 . ? 6.881 9.160 12.412 1.00 23.76 ? 312 HOH A O 1 HETATM 1117 O O . HOH F 5 . ? 4.609 8.382 9.637 1.00 26.95 ? 313 HOH A O 1 HETATM 1118 O O . HOH F 5 . ? 13.729 3.888 10.320 1.00 37.36 ? 314 HOH A O 1 HETATM 1119 O O . HOH F 5 . ? 13.594 0.755 11.518 1.00 32.15 ? 315 HOH A O 1 HETATM 1120 O O . HOH F 5 . ? 18.166 11.559 17.682 1.00 23.24 ? 316 HOH A O 1 HETATM 1121 O O . HOH F 5 . ? 20.889 18.646 12.899 1.00 21.14 ? 317 HOH A O 1 HETATM 1122 O O . HOH F 5 . ? 12.680 24.829 14.855 1.00 30.38 ? 318 HOH A O 1 HETATM 1123 O O . HOH F 5 . ? 19.673 23.639 12.641 1.00 29.57 ? 319 HOH A O 1 HETATM 1124 O O . HOH F 5 . ? 16.470 24.059 17.841 1.00 28.76 ? 320 HOH A O 1 HETATM 1125 O O . HOH F 5 . ? 22.739 21.575 8.644 1.00 18.25 ? 321 HOH A O 1 HETATM 1126 O O . HOH F 5 . ? 22.015 18.830 8.377 1.00 23.69 ? 322 HOH A O 1 HETATM 1127 O O . HOH F 5 . ? 22.788 26.269 4.923 1.00 20.69 ? 323 HOH A O 1 HETATM 1128 O O . HOH F 5 . ? 14.556 28.962 4.102 1.00 11.15 ? 324 HOH A O 1 HETATM 1129 O O . HOH F 5 . ? 12.878 28.690 1.929 1.00 8.98 ? 325 HOH A O 1 HETATM 1130 O O . HOH F 5 . ? 12.738 28.672 -1.882 1.00 10.53 ? 326 HOH A O 1 HETATM 1131 O O . HOH F 5 . ? 10.795 26.939 -0.610 1.00 12.05 ? 327 HOH A O 1 HETATM 1132 O O . HOH F 5 . ? 11.456 31.027 -1.228 1.00 20.24 ? 328 HOH A O 1 HETATM 1133 O O . HOH F 5 . ? 11.146 34.017 -0.028 1.00 32.64 ? 329 HOH A O 1 HETATM 1134 O O . HOH F 5 . ? 14.960 32.434 -4.206 1.00 23.55 ? 330 HOH A O 1 HETATM 1135 O O . HOH F 5 . ? 19.492 35.564 2.597 1.00 25.22 ? 331 HOH A O 1 HETATM 1136 O O . HOH F 5 . ? 14.700 29.863 -4.547 1.00 18.41 ? 332 HOH A O 1 HETATM 1137 O O . HOH F 5 . ? 30.527 8.078 -0.914 1.00 23.22 ? 333 HOH A O 1 HETATM 1138 O O . HOH F 5 . ? 30.160 10.831 0.498 1.00 32.83 ? 334 HOH A O 1 HETATM 1139 O O . HOH F 5 . ? 21.313 18.095 4.967 1.00 13.90 ? 335 HOH A O 1 HETATM 1140 O O . HOH F 5 . ? 18.319 -0.255 -1.684 1.00 27.60 ? 336 HOH A O 1 HETATM 1141 O O . HOH F 5 . ? 14.856 9.612 -8.554 1.00 25.30 ? 337 HOH A O 1 HETATM 1142 O O . HOH F 5 . ? 26.849 4.804 4.221 1.00 25.61 ? 338 HOH A O 1 HETATM 1143 O O . HOH F 5 . ? 23.749 4.152 2.477 1.00 26.72 ? 339 HOH A O 1 HETATM 1144 O O . HOH F 5 . ? 27.574 9.807 4.888 1.00 20.43 ? 340 HOH A O 1 HETATM 1145 O O . HOH F 5 . ? 28.866 11.367 3.183 1.00 33.72 ? 341 HOH A O 1 HETATM 1146 O O . HOH F 5 . ? 22.516 31.416 -5.242 1.00 32.11 ? 342 HOH A O 1 HETATM 1147 O O . HOH F 5 . ? 28.117 29.082 -2.382 1.00 23.51 ? 343 HOH A O 1 HETATM 1148 O O . HOH F 5 . ? 28.615 23.762 -4.486 1.00 15.37 ? 344 HOH A O 1 HETATM 1149 O O . HOH F 5 . ? 28.409 23.956 2.791 1.00 28.05 ? 345 HOH A O 1 HETATM 1150 O O . HOH F 5 . ? 23.219 10.435 8.821 1.00 25.99 ? 346 HOH A O 1 HETATM 1151 O O . HOH F 5 . ? 24.120 5.643 11.315 1.00 42.90 ? 347 HOH A O 1 HETATM 1152 O O . HOH F 5 . ? 22.198 10.959 -10.423 1.00 35.51 ? 348 HOH A O 1 HETATM 1153 O O . HOH F 5 . ? 19.546 21.986 -11.614 1.00 18.98 ? 349 HOH A O 1 HETATM 1154 O O . HOH F 5 . ? 18.631 26.720 -14.259 1.00 37.29 ? 350 HOH A O 1 HETATM 1155 O O . HOH F 5 . ? 12.833 33.117 -11.684 1.00 29.25 ? 351 HOH A O 1 HETATM 1156 O O . HOH F 5 . ? 7.867 32.050 -7.985 1.00 27.93 ? 352 HOH A O 1 HETATM 1157 O O . HOH F 5 . ? 4.571 11.306 -4.160 1.00 18.25 ? 353 HOH A O 1 HETATM 1158 O O . HOH F 5 . ? 11.135 -4.196 5.782 1.00 35.61 ? 354 HOH A O 1 HETATM 1159 O O . HOH F 5 . ? 3.525 -0.339 6.658 1.00 31.33 ? 355 HOH A O 1 HETATM 1160 O O . HOH F 5 . ? 2.090 22.810 -13.155 1.00 39.51 ? 356 HOH A O 1 HETATM 1161 O O . HOH F 5 . ? 12.983 22.151 -15.667 1.00 14.08 ? 357 HOH A O 1 HETATM 1162 O O . HOH F 5 . ? 9.704 26.050 -15.931 1.00 35.44 ? 358 HOH A O 1 HETATM 1163 O O . HOH F 5 . ? 11.318 15.585 -11.304 1.00 27.67 ? 359 HOH A O 1 HETATM 1164 O O . HOH F 5 . ? 10.846 9.768 -8.913 1.00 29.27 ? 360 HOH A O 1 HETATM 1165 O O . HOH F 5 . ? 3.699 0.904 3.261 1.00 31.71 ? 361 HOH A O 1 HETATM 1166 O O . HOH F 5 . ? -0.031 2.352 3.050 1.00 27.87 ? 362 HOH A O 1 HETATM 1167 O O . HOH F 5 . ? -2.340 10.064 2.594 1.00 24.96 ? 363 HOH A O 1 HETATM 1168 O O . HOH F 5 . ? 2.560 10.500 -2.124 1.00 24.94 ? 364 HOH A O 1 HETATM 1169 O O . HOH F 5 . ? -1.980 24.373 -0.265 1.00 20.45 ? 365 HOH A O 1 HETATM 1170 O O . HOH F 5 . ? 1.861 36.615 6.117 1.00 28.57 ? 366 HOH A O 1 HETATM 1171 O O . HOH F 5 . ? -0.944 28.444 2.319 1.00 16.00 ? 367 HOH A O 1 HETATM 1172 O O . HOH F 5 . ? 10.027 28.734 10.665 1.00 21.84 ? 368 HOH A O 1 HETATM 1173 O O . HOH F 5 . ? 17.463 0.393 10.330 1.00 25.07 ? 369 HOH A O 1 HETATM 1174 O O . HOH F 5 . ? 16.869 -3.234 2.432 1.00 19.90 ? 370 HOH A O 1 HETATM 1175 O O . HOH F 5 . ? 13.311 14.601 14.053 1.00 33.03 ? 371 HOH A O 1 HETATM 1176 O O . HOH F 5 . ? -0.078 14.992 6.101 1.00 35.62 ? 372 HOH A O 1 HETATM 1177 O O . HOH F 5 . ? 9.480 9.350 12.880 1.00 26.66 ? 373 HOH A O 1 HETATM 1178 O O . HOH F 5 . ? 5.772 6.983 11.520 1.00 28.80 ? 374 HOH A O 1 HETATM 1179 O O . HOH F 5 . ? 16.800 29.648 -6.294 1.00 26.04 ? 375 HOH A O 1 HETATM 1180 O O . HOH F 5 . ? 10.696 -0.327 -6.933 1.00 34.91 ? 376 HOH A O 1 HETATM 1181 O O . HOH F 5 . ? 28.737 31.281 -1.189 1.00 26.54 ? 377 HOH A O 1 HETATM 1182 O O . HOH F 5 . ? 20.988 12.601 11.587 1.00 26.23 ? 378 HOH A O 1 HETATM 1183 O O . HOH F 5 . ? 30.807 6.990 6.017 1.00 34.95 ? 379 HOH A O 1 HETATM 1184 O O . HOH F 5 . ? 26.658 -0.194 -3.619 1.00 46.34 ? 380 HOH A O 1 HETATM 1185 O O . HOH F 5 . ? 9.576 2.823 14.095 1.00 30.05 ? 381 HOH A O 1 HETATM 1186 O O . HOH F 5 . ? 8.259 32.423 -4.061 1.00 28.55 ? 382 HOH A O 1 HETATM 1187 O O . HOH F 5 . ? 5.141 31.924 -3.501 1.00 30.84 ? 383 HOH A O 1 HETATM 1188 O O . HOH F 5 . ? 9.165 3.918 -9.350 1.00 31.36 ? 384 HOH A O 1 HETATM 1189 O O . HOH F 5 . ? 3.025 0.204 -1.837 1.00 33.44 ? 385 HOH A O 1 HETATM 1190 O O . HOH F 5 . ? 24.127 0.258 6.336 1.00 40.85 ? 386 HOH A O 1 HETATM 1191 O O . HOH F 5 . ? 6.423 24.678 13.663 1.00 32.43 ? 387 HOH A O 1 HETATM 1192 O O . HOH F 5 . ? 5.708 34.144 1.940 1.00 39.49 ? 388 HOH A O 1 HETATM 1193 O O . HOH F 5 . ? 6.491 31.829 -12.404 1.00 45.82 ? 389 HOH A O 1 HETATM 1194 O O . HOH F 5 . ? 24.706 22.892 8.089 1.00 38.51 ? 390 HOH A O 1 HETATM 1195 O O . HOH F 5 . ? 14.757 13.662 -10.655 1.00 35.71 ? 391 HOH A O 1 HETATM 1196 O O . HOH F 5 . ? 6.417 11.862 -9.152 1.00 35.98 ? 392 HOH A O 1 HETATM 1197 O O . HOH F 5 . ? 0.299 9.409 5.021 1.00 36.73 ? 393 HOH A O 1 HETATM 1198 O O . HOH F 5 . ? 1.840 9.530 6.978 1.00 34.90 ? 394 HOH A O 1 HETATM 1199 O O . HOH F 5 . ? 19.591 -0.084 6.130 1.00 42.45 ? 395 HOH A O 1 HETATM 1200 O O . HOH F 5 . ? 10.415 32.519 7.605 1.00 39.42 ? 396 HOH A O 1 HETATM 1201 O O . HOH F 5 . ? 6.210 33.995 11.165 1.00 29.50 ? 397 HOH A O 1 HETATM 1202 O O . HOH F 5 . ? 2.979 20.360 14.982 1.00 41.58 ? 398 HOH A O 1 HETATM 1203 O O . HOH F 5 . ? 23.106 17.621 10.325 1.00 31.00 ? 399 HOH A O 1 HETATM 1204 O O . HOH F 5 . ? 28.183 17.295 5.984 1.00 33.76 ? 400 HOH A O 1 HETATM 1205 O O . HOH F 5 . ? 6.795 -1.433 -5.982 1.00 40.11 ? 401 HOH A O 1 HETATM 1206 O O . HOH F 5 . ? 12.147 12.191 15.311 1.00 36.09 ? 402 HOH A O 1 HETATM 1207 O O . HOH F 5 . ? 23.591 32.852 2.014 1.00 27.17 ? 403 HOH A O 1 HETATM 1208 O O . HOH F 5 . ? 6.994 -0.745 0.585 1.00 27.69 ? 404 HOH A O 1 HETATM 1209 O O . HOH F 5 . ? 5.323 14.104 -10.397 1.00 37.96 ? 405 HOH A O 1 HETATM 1210 O O . HOH F 5 . ? 5.339 32.798 13.455 1.00 38.81 ? 406 HOH A O 1 HETATM 1211 O O . HOH F 5 . ? 22.452 1.487 2.500 1.00 35.98 ? 407 HOH A O 1 HETATM 1212 O O . HOH F 5 . ? 20.517 -0.171 -3.152 1.00 28.72 ? 408 HOH A O 1 HETATM 1213 O O . HOH F 5 . ? 25.779 15.766 9.241 1.00 33.75 ? 409 HOH A O 1 HETATM 1214 O O . HOH F 5 . ? 6.423 -1.117 4.643 1.00 43.47 ? 410 HOH A O 1 HETATM 1215 O O . HOH F 5 . ? 16.533 -4.960 -7.262 1.00 29.81 ? 411 HOH A O 1 HETATM 1216 O O . HOH F 5 . ? 3.618 2.821 13.559 1.00 28.51 ? 412 HOH A O 1 HETATM 1217 O O . HOH F 5 . ? 20.264 0.307 0.930 1.00 37.11 ? 413 HOH A O 1 HETATM 1218 O O . HOH F 5 . ? 10.051 -3.411 2.148 1.00 34.76 ? 414 HOH A O 1 # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.seq_id _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.ndb_seq_num _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.pdb_mon_id _pdbx_poly_seq_scheme.auth_mon_id _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.pdb_ins_code _pdbx_poly_seq_scheme.hetero A 1 1 GLY 1 19 ? ? ? A . n A 1 2 SER 2 20 ? ? ? A . n A 1 3 ALA 3 21 ? ? ? A . n A 1 4 ARG 4 22 22 ARG ARG A . n A 1 5 SER 5 23 23 SER SER A . n A 1 6 SER 6 24 24 SER SER A . n A 1 7 SER 7 25 25 SER SER A . n A 1 8 TYR 8 26 26 TYR TYR A . n A 1 9 SER 9 27 27 SER SER A . n A 1 10 GLY 10 28 28 GLY GLY A . n A 1 11 GLU 11 29 29 GLU GLU A . n A 1 12 TYR 12 30 30 TYR TYR A . n A 1 13 GLY 13 31 31 GLY GLY A . n A 1 14 SER 14 32 32 SER SER A . n A 1 15 GLY 15 33 33 GLY GLY A . n A 1 16 GLY 16 34 34 GLY GLY A . n A 1 17 GLY 17 35 35 GLY GLY A . n A 1 18 LYS 18 36 36 LYS LYS A . n A 1 19 ARG 19 37 37 ARG ARG A . n A 1 20 PHE 20 38 38 PHE PHE A . n A 1 21 SER 21 39 39 SER SER A . n A 1 22 HIS 22 40 40 HIS HIS A . n A 1 23 SER 23 41 41 SER SER A . n A 1 24 GLY 24 42 42 GLY GLY A . n A 1 25 ASN 25 43 43 ASN ASN A . n A 1 26 GLN 26 44 44 GLN GLN A . n A 1 27 LEU 27 45 45 LEU LEU A . n A 1 28 ASP 28 46 46 ASP ASP A . n A 1 29 GLY 29 47 47 GLY GLY A . n A 1 30 PRO 30 48 48 PRO PRO A . n A 1 31 ILE 31 49 49 ILE ILE A . n A 1 32 THR 32 50 50 THR THR A . n A 1 33 ALA 33 51 51 ALA ALA A . n A 1 34 LEU 34 52 52 LEU LEU A . n A 1 35 ARG 35 53 53 ARG ARG A . n A 1 36 VAL 36 54 54 VAL VAL A . n A 1 37 ARG 37 55 55 ARG ARG A . n A 1 38 VAL 38 56 56 VAL VAL A . n A 1 39 ASN 39 57 57 ASN ASN A . n A 1 40 THR 40 58 58 THR THR A . n A 1 41 TYR 41 59 59 TYR TYR A . n A 1 42 TYR 42 60 60 TYR TYR A . n A 1 43 ILE 43 61 61 ILE ILE A . n A 1 44 VAL 44 62 62 VAL VAL A . n A 1 45 GLY 45 63 63 GLY GLY A . n A 1 46 LEU 46 64 64 LEU LEU A . n A 1 47 GLN 47 65 65 GLN GLN A . n A 1 48 VAL 48 66 66 VAL VAL A . n A 1 49 ARG 49 67 67 ARG ARG A . n A 1 50 TYR 50 68 68 TYR TYR A . n A 1 51 GLY 51 69 69 GLY GLY A . n A 1 52 LYS 52 70 70 LYS LYS A . n A 1 53 VAL 53 71 71 VAL VAL A . n A 1 54 TRP 54 72 72 TRP TRP A . n A 1 55 SER 55 73 73 SER SER A . n A 1 56 ASP 56 74 74 ASP ASP A . n A 1 57 TYR 57 75 75 TYR TYR A . n A 1 58 VAL 58 76 76 VAL VAL A . n A 1 59 GLY 59 77 77 GLY GLY A . n A 1 60 GLY 60 78 78 GLY GLY A . n A 1 61 ARG 61 79 79 ARG ARG A . n A 1 62 ASN 62 80 80 ASN ASN A . n A 1 63 GLY 63 81 81 GLY GLY A . n A 1 64 ASP 64 82 82 ASP ASP A . n A 1 65 LEU 65 83 83 LEU LEU A . n A 1 66 GLU 66 84 84 GLU GLU A . n A 1 67 GLU 67 85 85 GLU GLU A . n A 1 68 ILE 68 86 86 ILE ILE A . n A 1 69 PHE 69 87 87 PHE PHE A . n A 1 70 LEU 70 88 88 LEU LEU A . n A 1 71 HIS 71 89 89 HIS HIS A . n A 1 72 PRO 72 90 90 PRO PRO A . n A 1 73 GLY 73 91 91 GLY GLY A . n A 1 74 GLU 74 92 92 GLU GLU A . n A 1 75 SER 75 93 93 SER SER A . n A 1 76 VAL 76 94 94 VAL VAL A . n A 1 77 ILE 77 95 95 ILE ILE A . n A 1 78 GLN 78 96 96 GLN GLN A . n A 1 79 VAL 79 97 97 VAL VAL A . n A 1 80 SER 80 98 98 SER SER A . n A 1 81 GLY 81 99 99 GLY GLY A . n A 1 82 LYS 82 100 100 LYS LYS A . n A 1 83 TYR 83 101 101 TYR TYR A . n A 1 84 LYS 84 102 102 LYS LYS A . n A 1 85 TRP 85 103 103 TRP TRP A . n A 1 86 TYR 86 104 104 TYR TYR A . n A 1 87 LEU 87 105 105 LEU LEU A . n A 1 88 LYS 88 106 106 LYS LYS A . n A 1 89 LYS 89 107 107 LYS LYS A . n A 1 90 LEU 90 108 108 LEU LEU A . n A 1 91 VAL 91 109 109 VAL VAL A . n A 1 92 PHE 92 110 110 PHE PHE A . n A 1 93 VAL 93 111 111 VAL VAL A . n A 1 94 THR 94 112 112 THR THR A . n A 1 95 ASP 95 113 113 ASP ASP A . n A 1 96 LYS 96 114 114 LYS LYS A . n A 1 97 GLY 97 115 115 GLY GLY A . n A 1 98 ARG 98 116 116 ARG ARG A . n A 1 99 TYR 99 117 117 TYR TYR A . n A 1 100 LEU 100 118 118 LEU LEU A . n A 1 101 SER 101 119 119 SER SER A . n A 1 102 PHE 102 120 120 PHE PHE A . n A 1 103 GLY 103 121 121 GLY GLY A . n A 1 104 LYS 104 122 122 LYS LYS A . n A 1 105 ASP 105 123 123 ASP ASP A . n A 1 106 SER 106 124 124 SER SER A . n A 1 107 GLY 107 125 125 GLY GLY A . n A 1 108 THR 108 126 126 THR THR A . n A 1 109 SER 109 127 127 SER SER A . n A 1 110 PHE 110 128 128 PHE PHE A . n A 1 111 ASN 111 129 129 ASN ASN A . n A 1 112 ALA 112 130 130 ALA ALA A . n A 1 113 VAL 113 131 131 VAL VAL A . n A 1 114 PRO 114 132 132 PRO PRO A . n A 1 115 LEU 115 133 133 LEU LEU A . n A 1 116 HIS 116 134 134 HIS HIS A . n A 1 117 PRO 117 135 135 PRO PRO A . n A 1 118 ASN 118 136 136 ASN ASN A . n A 1 119 THR 119 137 137 THR THR A . n A 1 120 VAL 120 138 138 VAL VAL A . n A 1 121 LEU 121 139 139 LEU LEU A . n A 1 122 ARG 122 140 140 ARG ARG A . n A 1 123 PHE 123 141 141 PHE PHE A . n A 1 124 ILE 124 142 142 ILE ILE A . n A 1 125 SER 125 143 143 SER SER A . n A 1 126 GLY 126 144 144 GLY GLY A . n A 1 127 ARG 127 145 145 ARG ARG A . n A 1 128 SER 128 146 146 SER SER A . n A 1 129 GLY 129 147 147 GLY GLY A . n A 1 130 SER 130 148 148 SER SER A . n A 1 131 LEU 131 149 149 LEU LEU A . n A 1 132 ILE 132 150 150 ILE ILE A . n A 1 133 ASP 133 151 151 ASP ASP A . n A 1 134 ALA 134 152 152 ALA ALA A . n A 1 135 ILE 135 153 153 ILE ILE A . n A 1 136 GLY 136 154 154 GLY GLY A . n A 1 137 LEU 137 155 155 LEU LEU A . n A 1 138 HIS 138 156 156 HIS HIS A . n A 1 139 TRP 139 157 157 TRP TRP A . n A 1 140 ASP 140 158 158 ASP ASP A . n A 1 141 VAL 141 159 159 VAL VAL A . n # _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,E,F # _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 2013-09-25 2 'Structure model' 1 1 2014-09-03 # _pdbx_audit_revision_details.ordinal 1 _pdbx_audit_revision_details.revision_ordinal 1 _pdbx_audit_revision_details.data_content_type 'Structure model' _pdbx_audit_revision_details.provider repository _pdbx_audit_revision_details.type 'Initial release' _pdbx_audit_revision_details.description ? # _pdbx_audit_revision_group.ordinal 1 _pdbx_audit_revision_group.revision_ordinal 2 _pdbx_audit_revision_group.data_content_type 'Structure model' _pdbx_audit_revision_group.group 'Database references' # loop_ _software.name _software.classification _software.version _software.citation_id _software.pdbx_ordinal HKL-2000 'data collection' . ? 1 MOLREP phasing . ? 2 REFMAC refinement 5.2.0019 ? 3 DENZO 'data reduction' . ? 4 SCALEPACK 'data scaling' . ? 5 # 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 ASN A 57 ? ? -112.45 -161.03 2 1 LYS A 102 ? ? -135.08 -108.35 # 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 GLY 19 ? A GLY 1 2 1 Y 1 A SER 20 ? A SER 2 3 1 Y 1 A ALA 21 ? A ALA 3 # loop_ _pdbx_entity_nonpoly.entity_id _pdbx_entity_nonpoly.name _pdbx_entity_nonpoly.comp_id 2 SERINE SER 3 ALPHA-D-MANNOSE MAN 4 'CHLORIDE ION' CL 5 water HOH # 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 SER 1 201 800 SER SER A . C 3 MAN 1 202 801 MAN MAN A . D 4 CL 1 203 901 CL CL A . E 4 CL 1 204 902 CL CL A . F 5 HOH 1 301 1 HOH HOH A . F 5 HOH 2 302 2 HOH HOH A . F 5 HOH 3 303 3 HOH HOH A . F 5 HOH 4 304 4 HOH HOH A . F 5 HOH 5 305 5 HOH HOH A . F 5 HOH 6 306 6 HOH HOH A . F 5 HOH 7 307 7 HOH HOH A . F 5 HOH 8 308 8 HOH HOH A . F 5 HOH 9 309 9 HOH HOH A . F 5 HOH 10 310 11 HOH HOH A . F 5 HOH 11 311 12 HOH HOH A . F 5 HOH 12 312 13 HOH HOH A . F 5 HOH 13 313 14 HOH HOH A . F 5 HOH 14 314 15 HOH HOH A . F 5 HOH 15 315 16 HOH HOH A . F 5 HOH 16 316 17 HOH HOH A . F 5 HOH 17 317 18 HOH HOH A . F 5 HOH 18 318 19 HOH HOH A . F 5 HOH 19 319 20 HOH HOH A . F 5 HOH 20 320 21 HOH HOH A . F 5 HOH 21 321 23 HOH HOH A . F 5 HOH 22 322 24 HOH HOH A . F 5 HOH 23 323 25 HOH HOH A . F 5 HOH 24 324 26 HOH HOH A . F 5 HOH 25 325 27 HOH HOH A . F 5 HOH 26 326 28 HOH HOH A . F 5 HOH 27 327 29 HOH HOH A . F 5 HOH 28 328 30 HOH HOH A . F 5 HOH 29 329 31 HOH HOH A . F 5 HOH 30 330 32 HOH HOH A . F 5 HOH 31 331 35 HOH HOH A . F 5 HOH 32 332 36 HOH HOH A . F 5 HOH 33 333 39 HOH HOH A . F 5 HOH 34 334 40 HOH HOH A . F 5 HOH 35 335 41 HOH HOH A . F 5 HOH 36 336 42 HOH HOH A . F 5 HOH 37 337 43 HOH HOH A . F 5 HOH 38 338 45 HOH HOH A . F 5 HOH 39 339 46 HOH HOH A . F 5 HOH 40 340 47 HOH HOH A . F 5 HOH 41 341 48 HOH HOH A . F 5 HOH 42 342 49 HOH HOH A . F 5 HOH 43 343 50 HOH HOH A . F 5 HOH 44 344 52 HOH HOH A . F 5 HOH 45 345 53 HOH HOH A . F 5 HOH 46 346 54 HOH HOH A . F 5 HOH 47 347 55 HOH HOH A . F 5 HOH 48 348 56 HOH HOH A . F 5 HOH 49 349 58 HOH HOH A . F 5 HOH 50 350 59 HOH HOH A . F 5 HOH 51 351 61 HOH HOH A . F 5 HOH 52 352 63 HOH HOH A . F 5 HOH 53 353 65 HOH HOH A . F 5 HOH 54 354 66 HOH HOH A . F 5 HOH 55 355 67 HOH HOH A . F 5 HOH 56 356 69 HOH HOH A . F 5 HOH 57 357 70 HOH HOH A . F 5 HOH 58 358 71 HOH HOH A . F 5 HOH 59 359 72 HOH HOH A . F 5 HOH 60 360 73 HOH HOH A . F 5 HOH 61 361 74 HOH HOH A . F 5 HOH 62 362 75 HOH HOH A . F 5 HOH 63 363 77 HOH HOH A . F 5 HOH 64 364 79 HOH HOH A . F 5 HOH 65 365 80 HOH HOH A . F 5 HOH 66 366 82 HOH HOH A . F 5 HOH 67 367 83 HOH HOH A . F 5 HOH 68 368 84 HOH HOH A . F 5 HOH 69 369 85 HOH HOH A . F 5 HOH 70 370 87 HOH HOH A . F 5 HOH 71 371 88 HOH HOH A . F 5 HOH 72 372 89 HOH HOH A . F 5 HOH 73 373 90 HOH HOH A . F 5 HOH 74 374 91 HOH HOH A . F 5 HOH 75 375 92 HOH HOH A . F 5 HOH 76 376 93 HOH HOH A . F 5 HOH 77 377 94 HOH HOH A . F 5 HOH 78 378 95 HOH HOH A . F 5 HOH 79 379 96 HOH HOH A . F 5 HOH 80 380 97 HOH HOH A . F 5 HOH 81 381 98 HOH HOH A . F 5 HOH 82 382 99 HOH HOH A . F 5 HOH 83 383 103 HOH HOH A . F 5 HOH 84 384 104 HOH HOH A . F 5 HOH 85 385 105 HOH HOH A . F 5 HOH 86 386 106 HOH HOH A . F 5 HOH 87 387 107 HOH HOH A . F 5 HOH 88 388 108 HOH HOH A . F 5 HOH 89 389 109 HOH HOH A . F 5 HOH 90 390 110 HOH HOH A . F 5 HOH 91 391 111 HOH HOH A . F 5 HOH 92 392 112 HOH HOH A . F 5 HOH 93 393 113 HOH HOH A . F 5 HOH 94 394 114 HOH HOH A . F 5 HOH 95 395 115 HOH HOH A . F 5 HOH 96 396 116 HOH HOH A . F 5 HOH 97 397 117 HOH HOH A . F 5 HOH 98 398 118 HOH HOH A . F 5 HOH 99 399 119 HOH HOH A . F 5 HOH 100 400 120 HOH HOH A . F 5 HOH 101 401 121 HOH HOH A . F 5 HOH 102 402 122 HOH HOH A . F 5 HOH 103 403 123 HOH HOH A . F 5 HOH 104 404 125 HOH HOH A . F 5 HOH 105 405 126 HOH HOH A . F 5 HOH 106 406 127 HOH HOH A . F 5 HOH 107 407 128 HOH HOH A . F 5 HOH 108 408 129 HOH HOH A . F 5 HOH 109 409 130 HOH HOH A . F 5 HOH 110 410 131 HOH HOH A . F 5 HOH 111 411 134 HOH HOH A . F 5 HOH 112 412 136 HOH HOH A . F 5 HOH 113 413 137 HOH HOH A . F 5 HOH 114 414 138 HOH HOH A . #