data_1URL # _entry.id 1URL # _audit_conform.dict_name mmcif_pdbx.dic _audit_conform.dict_version 5.287 _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic # loop_ _database_2.database_id _database_2.database_code PDB 1URL PDBE EBI-13865 WWPDB D_1290013865 # loop_ _pdbx_database_related.db_name _pdbx_database_related.db_id _pdbx_database_related.content_type _pdbx_database_related.details PDB 1OD7 unspecified 'N-TERMINAL OF SIALOADHESIN IN COMPLEX WITH ME-A-9-N-(NAPHTHYL-2-CARBONYL)-AMINO-9- DEOXY-NEU5AC (NAP COMPOUND)' PDB 1OD9 unspecified 'N-TERMINAL OF SIALOADHESIN IN COMPLEX WITH ME-A-9-N-BENZOYL-AMINO-9-DEOXY-NEU5AC ( BENZ COMPOUND)' PDB 1ODA unspecified 'N-TERMINAL OF SIALOADHESIN IN COMPLEX WITH ME-A-9-N-(BIPHENYL-4-CARBONYL)-AMINO-9- DEOXY-NEU5AC (BIP COMPOUND)' PDB 1QFO unspecified ;N-TERMINAL DOMAIN OF SIALOADHESIN (MOUSE) IN COMPLEX WITH 3'SIALYLLACTOSE ; PDB 1QFP unspecified 'N-TERMINAL DOMAIN OF SIALOADHESIN (MOUSE)' # _pdbx_database_status.status_code REL _pdbx_database_status.entry_id 1URL _pdbx_database_status.deposit_site PDBE _pdbx_database_status.process_site PDBE _pdbx_database_status.SG_entry . _pdbx_database_status.recvd_initial_deposition_date 2003-10-31 _pdbx_database_status.pdb_format_compatible Y _pdbx_database_status.status_code_sf ? _pdbx_database_status.status_code_mr ? _pdbx_database_status.status_code_cs ? _pdbx_database_status.methods_development_category ? # loop_ _audit_author.name _audit_author.pdbx_ordinal _audit_author.identifier_ORCID 'Bukrinsky, J.T.' 1 ? 'Hilaire, P.M.S.' 2 ? 'Meldal, M.' 3 ? 'Crocker, P.R.' 4 ? 'Henriksen, A.' 5 ? # loop_ _citation.id _citation.title _citation.journal_abbrev _citation.journal_volume _citation.page_first _citation.page_last _citation.year _citation.journal_id_ASTM _citation.country _citation.journal_id_ISSN _citation.journal_id_CSD _citation.book_publisher _citation.pdbx_database_id_PubMed _citation.pdbx_database_id_DOI primary 'Complex of Sialoadhesin with a Glycopeptide Ligand' Biochim.Biophys.Acta 1702 173 ? 2004 BBACAQ NE 0006-3002 0113 ? 15488769 10.1016/J.BBAPAP.2004.08.015 1 ;Crystal Structure of the N-Terminal Domain of Sialoadhesin in Complex with 3' Sialyllactose at 1.85 A Resolution. ; Mol.Cell 1 719 ? 1998 MOCEFL US 1097-2765 2168 ? 9660955 '10.1016/S1097-2765(00)80071-4' # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary 'Bukrinsky, J.T.' 1 primary 'Hilaire, P.M.S.' 2 primary 'Meldal, M.' 3 primary 'Crocker, P.R.' 4 primary 'Henriksen, A.' 5 1 'May, A.P.' 6 1 'Robinson, R.C.' 7 1 'Vinson, M.' 8 1 'Crocker, P.R.' 9 1 'Jones, E.Y.' 10 # _cell.entry_id 1URL _cell.length_a 42.230 _cell.length_b 78.460 _cell.length_c 34.220 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 90.00 _cell.Z_PDB 4 _cell.pdbx_unique_axis ? # _symmetry.entry_id 1URL _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 # 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 SIALOADHESIN 13204.021 1 ? ? 'N-TERMINAL DOMAIN, RESIDUES 20-137' ? 2 polymer syn ALA-GLY-HIS-THR-TRP-GLY-HIA 764.812 1 ? ? ? 'HIA IS A MODIFIED HISTIDINE, O-SIALIC ACID BOUND ON THR B 4' 3 non-polymer man 'O-SIALIC ACID' 309.270 1 ? ? ? ? 4 water nat water 18.015 18 ? ? ? ? # _entity_name_com.entity_id 1 _entity_name_com.name 'SIALIC ACID BINDING IG-LIKE LECTIN-1, SIGLEC-1' # loop_ _entity_poly.entity_id _entity_poly.type _entity_poly.nstd_linkage _entity_poly.nstd_monomer _entity_poly.pdbx_seq_one_letter_code _entity_poly.pdbx_seq_one_letter_code_can _entity_poly.pdbx_strand_id _entity_poly.pdbx_target_identifier 1 'polypeptide(L)' no no ;TWGVSSPKNVQGLSGSCLLIPCIFSYPADVPVSNGITAIWYYDYSGKRQVVIHSGDPKLVDKRFRGRAELMGNMDHKVCN LLLKDLKPEDSGTYNFRFEISDSNRWLDVKGTTVTVTT ; ;TWGVSSPKNVQGLSGSCLLIPCIFSYPADVPVSNGITAIWYYDYSGKRQVVIHSGDPKLVDKRFRGRAELMGNMDHKVCN LLLKDLKPEDSGTYNFRFEISDSNRWLDVKGTTVTVTT ; A ? 2 'polypeptide(L)' no yes 'AGHTWG(HIA)' AGHTWGH B ? # loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id _entity_poly_seq.hetero 1 1 THR n 1 2 TRP n 1 3 GLY n 1 4 VAL n 1 5 SER n 1 6 SER n 1 7 PRO n 1 8 LYS n 1 9 ASN n 1 10 VAL n 1 11 GLN n 1 12 GLY n 1 13 LEU n 1 14 SER n 1 15 GLY n 1 16 SER n 1 17 CYS n 1 18 LEU n 1 19 LEU n 1 20 ILE n 1 21 PRO n 1 22 CYS n 1 23 ILE n 1 24 PHE n 1 25 SER n 1 26 TYR n 1 27 PRO n 1 28 ALA n 1 29 ASP n 1 30 VAL n 1 31 PRO n 1 32 VAL n 1 33 SER n 1 34 ASN n 1 35 GLY n 1 36 ILE n 1 37 THR n 1 38 ALA n 1 39 ILE n 1 40 TRP n 1 41 TYR n 1 42 TYR n 1 43 ASP n 1 44 TYR n 1 45 SER n 1 46 GLY n 1 47 LYS n 1 48 ARG n 1 49 GLN n 1 50 VAL n 1 51 VAL n 1 52 ILE n 1 53 HIS n 1 54 SER n 1 55 GLY n 1 56 ASP n 1 57 PRO n 1 58 LYS n 1 59 LEU n 1 60 VAL n 1 61 ASP n 1 62 LYS n 1 63 ARG n 1 64 PHE n 1 65 ARG n 1 66 GLY n 1 67 ARG n 1 68 ALA n 1 69 GLU n 1 70 LEU n 1 71 MET n 1 72 GLY n 1 73 ASN n 1 74 MET n 1 75 ASP n 1 76 HIS n 1 77 LYS n 1 78 VAL n 1 79 CYS n 1 80 ASN n 1 81 LEU n 1 82 LEU n 1 83 LEU n 1 84 LYS n 1 85 ASP n 1 86 LEU n 1 87 LYS n 1 88 PRO n 1 89 GLU n 1 90 ASP n 1 91 SER n 1 92 GLY n 1 93 THR n 1 94 TYR n 1 95 ASN n 1 96 PHE n 1 97 ARG n 1 98 PHE n 1 99 GLU n 1 100 ILE n 1 101 SER n 1 102 ASP n 1 103 SER n 1 104 ASN n 1 105 ARG n 1 106 TRP n 1 107 LEU n 1 108 ASP n 1 109 VAL n 1 110 LYS n 1 111 GLY n 1 112 THR n 1 113 THR n 1 114 VAL n 1 115 THR n 1 116 VAL n 1 117 THR n 1 118 THR n 2 1 ALA n 2 2 GLY n 2 3 HIS n 2 4 THR n 2 5 TRP n 2 6 GLY n 2 7 HIA 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 MOUSE _entity_src_gen.gene_src_genus ? _entity_src_gen.pdbx_gene_src_gene ? _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 'MUS MUSCULUS' _entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 10090 _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 'CRICETULUS GRISEUS' _entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 10029 _entity_src_gen.host_org_genus ? _entity_src_gen.pdbx_host_org_gene ? _entity_src_gen.pdbx_host_org_organ ? _entity_src_gen.host_org_species ? _entity_src_gen.pdbx_host_org_tissue ? _entity_src_gen.pdbx_host_org_tissue_fraction ? _entity_src_gen.pdbx_host_org_strain ? _entity_src_gen.pdbx_host_org_variant ? _entity_src_gen.pdbx_host_org_cell_line ? _entity_src_gen.pdbx_host_org_atcc ? _entity_src_gen.pdbx_host_org_culture_collection ? _entity_src_gen.pdbx_host_org_cell ? _entity_src_gen.pdbx_host_org_organelle ? _entity_src_gen.pdbx_host_org_cellular_location ? _entity_src_gen.pdbx_host_org_vector_type 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 PEE14 _entity_src_gen.plasmid_details ? _entity_src_gen.pdbx_description ? # _pdbx_entity_src_syn.entity_id 2 _pdbx_entity_src_syn.pdbx_src_id 1 _pdbx_entity_src_syn.pdbx_alt_source_flag sample _pdbx_entity_src_syn.pdbx_beg_seq_num ? _pdbx_entity_src_syn.pdbx_end_seq_num ? _pdbx_entity_src_syn.organism_scientific 'synthetic construct' _pdbx_entity_src_syn.organism_common_name ? _pdbx_entity_src_syn.ncbi_taxonomy_id 32630 _pdbx_entity_src_syn.details ? # loop_ _struct_ref.id _struct_ref.db_name _struct_ref.db_code _struct_ref.entity_id _struct_ref.pdbx_seq_one_letter_code _struct_ref.pdbx_align_begin _struct_ref.pdbx_db_accession _struct_ref.pdbx_db_isoform 1 UNP SN_MOUSE 1 ? ? Q62230 ? 2 PDB 1URL 2 ? ? 1URL ? # loop_ _struct_ref_seq.align_id _struct_ref_seq.ref_id _struct_ref_seq.pdbx_PDB_id_code _struct_ref_seq.pdbx_strand_id _struct_ref_seq.seq_align_beg _struct_ref_seq.pdbx_seq_align_beg_ins_code _struct_ref_seq.seq_align_end _struct_ref_seq.pdbx_seq_align_end_ins_code _struct_ref_seq.pdbx_db_accession _struct_ref_seq.db_align_beg _struct_ref_seq.pdbx_db_align_beg_ins_code _struct_ref_seq.db_align_end _struct_ref_seq.pdbx_db_align_end_ins_code _struct_ref_seq.pdbx_auth_seq_align_beg _struct_ref_seq.pdbx_auth_seq_align_end 1 1 1URL A 1 ? 118 ? Q62230 20 ? 137 ? 1 118 2 2 1URL B 1 ? 7 ? 1URL 1 ? 7 ? 1 7 # loop_ _chem_comp.id _chem_comp.type _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.pdbx_synonyms _chem_comp.formula _chem_comp.formula_weight ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093 ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.209 ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118 ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.103 CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.158 GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144 GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129 GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067 HIA 'L-peptide linking' n 'L-HISTIDINE AMIDE' L-HISTIDINAMIDE 'C6 H10 N4 O' 154.170 HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162 HOH non-polymer . WATER ? 'H2 O' 18.015 ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173 LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173 LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195 MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.211 PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189 PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130 SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093 SIA non-polymer . 'O-SIALIC ACID' ? 'C11 H19 N O9' 309.270 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 1URL _exptl.method 'X-RAY DIFFRACTION' _exptl.crystals_number 1 # _exptl_crystal.id 1 _exptl_crystal.density_meas ? _exptl_crystal.density_Matthews 2.07 _exptl_crystal.density_percent_sol 40.6 _exptl_crystal.description ? # _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.method ? _exptl_crystal_grow.temp ? _exptl_crystal_grow.temp_details ? _exptl_crystal_grow.pH 5.60 _exptl_crystal_grow.pdbx_pH_range ? _exptl_crystal_grow.pdbx_details '30% PEG4000, 0.1 M NA-CITRATE, 0.2 M AMSO4 PH 5.6' # _diffrn.id 1 _diffrn.ambient_temp 100.0 _diffrn.ambient_temp_details ? _diffrn.crystal_id 1 # _diffrn_detector.diffrn_id 1 _diffrn_detector.detector CCD _diffrn_detector.type MARRESEARCH _diffrn_detector.pdbx_collection_date 2002-04-15 _diffrn_detector.details MIRRORS # _diffrn_radiation.diffrn_id 1 _diffrn_radiation.wavelength_id 1 _diffrn_radiation.pdbx_monochromatic_or_laue_m_l M _diffrn_radiation.monochromator ? _diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' _diffrn_radiation.pdbx_scattering_type x-ray # _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 1.192 _diffrn_radiation_wavelength.wt 1.0 # _diffrn_source.diffrn_id 1 _diffrn_source.source SYNCHROTRON _diffrn_source.type 'MAX II BEAMLINE I711' _diffrn_source.pdbx_synchrotron_site 'MAX II' _diffrn_source.pdbx_synchrotron_beamline I711 _diffrn_source.pdbx_wavelength 1.192 _diffrn_source.pdbx_wavelength_list ? # _reflns.pdbx_diffrn_id 1 _reflns.pdbx_ordinal 1 _reflns.entry_id 1URL _reflns.observed_criterion_sigma_I ? _reflns.observed_criterion_sigma_F ? _reflns.d_resolution_low 28.700 _reflns.d_resolution_high 2.400 _reflns.number_obs 4194 _reflns.number_all ? _reflns.percent_possible_obs 87.7 _reflns.pdbx_Rmerge_I_obs 0.08100 _reflns.pdbx_Rsym_value ? _reflns.pdbx_netI_over_sigmaI 7.5000 _reflns.B_iso_Wilson_estimate 44.6 _reflns.pdbx_redundancy 3.800 # _reflns_shell.pdbx_diffrn_id 1 _reflns_shell.pdbx_ordinal 1 _reflns_shell.d_res_high 2.40 _reflns_shell.d_res_low 2.52 _reflns_shell.percent_possible_all 73.4 _reflns_shell.Rmerge_I_obs 0.47300 _reflns_shell.pdbx_Rsym_value ? _reflns_shell.meanI_over_sigI_obs 1.600 _reflns_shell.pdbx_redundancy 2.40 # _refine.pdbx_refine_id 'X-RAY DIFFRACTION' _refine.entry_id 1URL _refine.pdbx_diffrn_id 1 _refine.pdbx_TLS_residual_ADP_flag ? _refine.ls_number_reflns_obs 4168 _refine.ls_number_reflns_all ? _refine.pdbx_ls_sigma_I ? _refine.pdbx_ls_sigma_F 0.0 _refine.pdbx_data_cutoff_high_absF 659043.58 _refine.pdbx_data_cutoff_low_absF ? _refine.pdbx_data_cutoff_high_rms_absF ? _refine.ls_d_res_low 28.74 _refine.ls_d_res_high 2.40 _refine.ls_percent_reflns_obs 86.8 _refine.ls_R_factor_obs 0.225 _refine.ls_R_factor_all ? _refine.ls_R_factor_R_work 0.225 _refine.ls_R_factor_R_free 0.273 _refine.ls_R_factor_R_free_error 0.018 _refine.ls_R_factor_R_free_error_details ? _refine.ls_percent_reflns_R_free 5.4 _refine.ls_number_reflns_R_free 224 _refine.ls_number_parameters ? _refine.ls_number_restraints ? _refine.occupancy_min ? _refine.occupancy_max ? _refine.correlation_coeff_Fo_to_Fc ? _refine.correlation_coeff_Fo_to_Fc_free ? _refine.B_iso_mean 49.2 _refine.aniso_B[1][1] -10.17 _refine.aniso_B[2][2] -6.77 _refine.aniso_B[3][3] 16.93 _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 'FLAT MODEL' _refine.solvent_model_param_ksol 0.366536 _refine.solvent_model_param_bsol 52.2074 _refine.pdbx_solvent_vdw_probe_radii ? _refine.pdbx_solvent_ion_probe_radii ? _refine.pdbx_solvent_shrinkage_radii ? _refine.pdbx_ls_cross_valid_method THROUGHOUT _refine.details 'CYS A 17 MAKES A DISULPHIDE BOND WITH A SYMMETRY RELATED MOLECULE' _refine.pdbx_starting_model 'PDB ENTRY 1QFO' _refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT' _refine.pdbx_isotropic_thermal_model RESTRAINED _refine.pdbx_stereochemistry_target_values MLF _refine.pdbx_stereochem_target_val_spec_case ? _refine.pdbx_R_Free_selection_details RANDOM _refine.pdbx_overall_ESU_R ? _refine.pdbx_overall_ESU_R_Free ? _refine.overall_SU_ML ? _refine.pdbx_overall_phase_error ? _refine.overall_SU_B ? _refine.overall_SU_R_Cruickshank_DPI ? _refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? _refine.pdbx_overall_SU_R_Blow_DPI ? _refine.pdbx_overall_SU_R_free_Blow_DPI ? # _refine_analyze.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_analyze.entry_id 1URL _refine_analyze.Luzzati_coordinate_error_obs 0.34 _refine_analyze.Luzzati_sigma_a_obs 0.48 _refine_analyze.Luzzati_d_res_low_obs 5.00 _refine_analyze.Luzzati_coordinate_error_free 0.43 _refine_analyze.Luzzati_sigma_a_free 0.58 _refine_analyze.Luzzati_d_res_low_free ? _refine_analyze.number_disordered_residues ? _refine_analyze.occupancy_sum_hydrogen ? _refine_analyze.occupancy_sum_non_hydrogen ? # _refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 966 _refine_hist.pdbx_number_atoms_nucleic_acid 0 _refine_hist.pdbx_number_atoms_ligand 20 _refine_hist.number_atoms_solvent 18 _refine_hist.number_atoms_total 1004 _refine_hist.d_res_high 2.40 _refine_hist.d_res_low 28.74 # 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_refine_id _refine_ls_restr.pdbx_restraint_function c_bond_d 0.007 ? ? ? 'X-RAY DIFFRACTION' ? c_bond_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? c_bond_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? c_angle_d ? ? ? ? 'X-RAY DIFFRACTION' ? c_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? c_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? c_angle_deg 1.3 ? ? ? 'X-RAY DIFFRACTION' ? c_angle_deg_na ? ? ? ? 'X-RAY DIFFRACTION' ? c_angle_deg_prot ? ? ? ? 'X-RAY DIFFRACTION' ? c_dihedral_angle_d 24.7 ? ? ? 'X-RAY DIFFRACTION' ? c_dihedral_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? c_dihedral_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? c_improper_angle_d 0.82 ? ? ? 'X-RAY DIFFRACTION' ? c_improper_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? c_improper_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? c_mcbond_it 2.00 1.50 ? ? 'X-RAY DIFFRACTION' ? c_mcangle_it 3.62 2.00 ? ? 'X-RAY DIFFRACTION' ? c_scbond_it 1.83 2.00 ? ? 'X-RAY DIFFRACTION' ? c_scangle_it 2.99 2.50 ? ? 'X-RAY DIFFRACTION' ? # _refine_ls_shell.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_ls_shell.pdbx_total_number_of_bins_used 6 _refine_ls_shell.d_res_high 2.40 _refine_ls_shell.d_res_low 2.55 _refine_ls_shell.number_reflns_R_work 566 _refine_ls_shell.R_factor_R_work 0.372 _refine_ls_shell.percent_reflns_obs 77.6 _refine_ls_shell.R_factor_R_free 0.394 _refine_ls_shell.R_factor_R_free_error 0.066 _refine_ls_shell.percent_reflns_R_free 6.0 _refine_ls_shell.number_reflns_R_free 36 _refine_ls_shell.number_reflns_all ? _refine_ls_shell.R_factor_all ? # loop_ _pdbx_xplor_file.pdbx_refine_id _pdbx_xplor_file.serial_no _pdbx_xplor_file.param_file _pdbx_xplor_file.topol_file 'X-RAY DIFFRACTION' 1 PROTEIN_REP.PARAM PROTEIN.TOP 'X-RAY DIFFRACTION' 2 CARBOHYDRATE.PARAM CARBOHYDRATE.TOP 'X-RAY DIFFRACTION' 3 WATER_REP.PARAM WATER.TOP # _struct.entry_id 1URL _struct.title 'N-TERMINAL DOMAIN OF SIALOADHESIN (MOUSE) IN COMPLEX WITH GLYCOPEPTIDE' _struct.pdbx_descriptor 'SIALOADHESIN, ALA-GLY-HIS-THR-TRP-GLY-HIA' _struct.pdbx_model_details ? _struct.pdbx_CASP_flag ? _struct.pdbx_model_type_details ? # _struct_keywords.entry_id 1URL _struct_keywords.pdbx_keywords 'SUGAR BINDING PROTEIN/IMMUNE SYSTEM' _struct_keywords.text ;LECTIN/IG-DOMAIN, SIALOADHESIN, OLIGOSACCHARIDE MIMICS, MOLECULAR MIMICRY, CELL ADHESION, LECTIN, IMMUNOGLOBULIN DOMAIN, SUGAR BINDING PROTEIN IMMUNE SYSTEM COMPLEX, SUGAR BINDING PROTEIN, IMMUNE SYSTEM, SUGAR BINDING PROTEIN-IMMUNE SYSTEM complex ; # loop_ _struct_asym.id _struct_asym.pdbx_blank_PDB_chainid_flag _struct_asym.pdbx_modified _struct_asym.entity_id _struct_asym.details A N N 1 ? B N N 2 ? C N N 3 ? D N N 4 ? # _struct_biol.id 1 _struct_biol.details ;THE ENTRY IS MARKED AS DIMERIC AS PEPTIDE CHAIN B IS IN COMPLEX WITH PROTEIN CHAIN A FOR THE HETERO-ASSEMBLY DESCRIBED BY REMARK 350. ; # loop_ _struct_conf.conf_type_id _struct_conf.id _struct_conf.pdbx_PDB_helix_id _struct_conf.beg_label_comp_id _struct_conf.beg_label_asym_id _struct_conf.beg_label_seq_id _struct_conf.pdbx_beg_PDB_ins_code _struct_conf.end_label_comp_id _struct_conf.end_label_asym_id _struct_conf.end_label_seq_id _struct_conf.pdbx_end_PDB_ins_code _struct_conf.beg_auth_comp_id _struct_conf.beg_auth_asym_id _struct_conf.beg_auth_seq_id _struct_conf.end_auth_comp_id _struct_conf.end_auth_asym_id _struct_conf.end_auth_seq_id _struct_conf.pdbx_PDB_helix_class _struct_conf.details _struct_conf.pdbx_PDB_helix_length HELX_P HELX_P1 1 ASP A 56 ? VAL A 60 ? ASP A 56 VAL A 60 5 ? 5 HELX_P HELX_P2 2 LYS A 87 ? SER A 91 ? LYS A 87 SER A 91 5 ? 5 # _struct_conf_type.id HELX_P _struct_conf_type.criteria ? _struct_conf_type.reference ? # loop_ _struct_conn.id _struct_conn.conn_type_id _struct_conn.pdbx_leaving_atom_flag _struct_conn.pdbx_PDB_id _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr1_label_atom_id _struct_conn.pdbx_ptnr1_label_alt_id _struct_conn.pdbx_ptnr1_PDB_ins_code _struct_conn.pdbx_ptnr1_standard_comp_id _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_seq_id _struct_conn.ptnr2_label_atom_id _struct_conn.pdbx_ptnr2_label_alt_id _struct_conn.pdbx_ptnr2_PDB_ins_code _struct_conn.ptnr1_auth_asym_id _struct_conn.ptnr1_auth_comp_id _struct_conn.ptnr1_auth_seq_id _struct_conn.ptnr2_auth_asym_id _struct_conn.ptnr2_auth_comp_id _struct_conn.ptnr2_auth_seq_id _struct_conn.ptnr2_symmetry _struct_conn.pdbx_ptnr3_label_atom_id _struct_conn.pdbx_ptnr3_label_seq_id _struct_conn.pdbx_ptnr3_label_comp_id _struct_conn.pdbx_ptnr3_label_asym_id _struct_conn.pdbx_ptnr3_label_alt_id _struct_conn.pdbx_ptnr3_PDB_ins_code _struct_conn.details _struct_conn.pdbx_dist_value _struct_conn.pdbx_value_order disulf1 disulf ? ? A CYS 17 SG ? ? ? 1_555 A CYS 17 SG ? ? A CYS 17 A CYS 17 2_555 ? ? ? ? ? ? ? 2.151 ? disulf2 disulf ? ? A CYS 22 SG ? ? ? 1_555 A CYS 79 SG ? ? A CYS 22 A CYS 79 1_555 ? ? ? ? ? ? ? 2.025 ? covale1 covale ? ? B THR 4 OG1 ? ? ? 1_555 C SIA . C2 ? ? B THR 4 B SIA 1004 1_555 ? ? ? ? ? ? ? 1.388 ? covale2 covale ? ? B GLY 6 C ? ? ? 1_555 B HIA 7 N ? ? B GLY 6 B HIA 7 1_555 ? ? ? ? ? ? ? 1.332 ? # loop_ _struct_conn_type.id _struct_conn_type.criteria _struct_conn_type.reference disulf ? ? covale ? ? # loop_ _struct_sheet.id _struct_sheet.type _struct_sheet.number_strands _struct_sheet.details AA ? 2 ? AB ? 5 ? AC ? 4 ? AD ? 3 ? # 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 AA 1 2 ? anti-parallel AB 1 2 ? parallel AB 2 3 ? anti-parallel AB 3 4 ? anti-parallel AB 4 5 ? anti-parallel AC 1 2 ? parallel AC 2 3 ? anti-parallel AC 3 4 ? anti-parallel AD 1 2 ? anti-parallel AD 2 3 ? 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 AA 1 GLY A 3 ? SER A 5 ? GLY A 3 SER A 5 AA 2 ILE A 23 ? SER A 25 ? ILE A 23 SER A 25 AB 1 ASN A 9 ? LEU A 13 ? ASN A 9 LEU A 13 AB 2 THR A 112 ? THR A 117 ? THR A 112 THR A 117 AB 3 GLY A 92 ? SER A 101 ? GLY A 92 SER A 101 AB 4 THR A 37 ? TYR A 42 ? THR A 37 TYR A 42 AB 5 GLN A 49 ? HIS A 53 ? GLN A 49 HIS A 53 AC 1 ASN A 9 ? LEU A 13 ? ASN A 9 LEU A 13 AC 2 THR A 112 ? THR A 117 ? THR A 112 THR A 117 AC 3 GLY A 92 ? SER A 101 ? GLY A 92 SER A 101 AC 4 ASN A 104 ? LEU A 107 ? ASN A 104 LEU A 107 AD 1 LEU A 18 ? ILE A 20 ? LEU A 18 ILE A 20 AD 2 ASN A 80 ? LEU A 83 ? ASN A 80 LEU A 83 AD 3 ALA A 68 ? MET A 71 ? ALA A 68 MET A 71 # 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 AA 1 2 N SER A 5 ? N SER A 5 O ILE A 23 ? O ILE A 23 AB 1 2 N VAL A 10 ? N VAL A 10 O THR A 113 ? O THR A 113 AB 2 3 N VAL A 114 ? N VAL A 114 O GLY A 92 ? O GLY A 92 AB 3 4 N GLU A 99 ? N GLU A 99 O THR A 37 ? O THR A 37 AB 4 5 N TYR A 42 ? N TYR A 42 O GLN A 49 ? O GLN A 49 AC 1 2 N VAL A 10 ? N VAL A 10 O THR A 113 ? O THR A 113 AC 2 3 N VAL A 114 ? N VAL A 114 O GLY A 92 ? O GLY A 92 AC 3 4 N ILE A 100 ? N ILE A 100 O ASN A 104 ? O ASN A 104 AD 1 2 N ILE A 20 ? N ILE A 20 O LEU A 81 ? O LEU A 81 AD 2 3 N LEU A 82 ? N LEU A 82 O GLU A 69 ? O GLU A 69 # _struct_site.id AC1 _struct_site.pdbx_evidence_code Software _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 9 _struct_site.details 'BINDING SITE FOR RESIDUE SIA B 1004' # 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 9 TRP A 2 ? TRP A 2 . ? 1_555 ? 2 AC1 9 SER A 14 ? SER A 14 . ? 3_556 ? 3 AC1 9 ARG A 97 ? ARG A 97 . ? 1_555 ? 4 AC1 9 ARG A 105 ? ARG A 105 . ? 1_555 ? 5 AC1 9 TRP A 106 ? TRP A 106 . ? 1_555 ? 6 AC1 9 LEU A 107 ? LEU A 107 . ? 1_555 ? 7 AC1 9 THR A 118 ? THR A 118 . ? 3_556 ? 8 AC1 9 THR B 4 ? THR B 4 . ? 1_555 ? 9 AC1 9 TRP B 5 ? TRP B 5 . ? 1_555 ? # _database_PDB_matrix.entry_id 1URL _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 1URL _atom_sites.fract_transf_matrix[1][1] 0.023680 _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] 0.012745 _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] 0.029223 _atom_sites.fract_transf_vector[1] 0.00000 _atom_sites.fract_transf_vector[2] 0.00000 _atom_sites.fract_transf_vector[3] 0.00000 # loop_ _atom_type.symbol C N O S # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.label_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.pdbx_formal_charge _atom_site.auth_seq_id _atom_site.auth_comp_id _atom_site.auth_asym_id _atom_site.auth_atom_id _atom_site.pdbx_PDB_model_num ATOM 1 N N . THR A 1 1 ? 0.493 30.506 15.171 1.00 36.74 ? 1 THR A N 1 ATOM 2 C CA . THR A 1 1 ? 1.921 30.494 14.730 1.00 36.76 ? 1 THR A CA 1 ATOM 3 C C . THR A 1 1 ? 2.368 29.069 14.367 1.00 35.45 ? 1 THR A C 1 ATOM 4 O O . THR A 1 1 ? 1.564 28.136 14.398 1.00 34.79 ? 1 THR A O 1 ATOM 5 C CB . THR A 1 1 ? 2.839 31.054 15.844 1.00 38.27 ? 1 THR A CB 1 ATOM 6 O OG1 . THR A 1 1 ? 2.784 30.194 16.991 1.00 41.21 ? 1 THR A OG1 1 ATOM 7 C CG2 . THR A 1 1 ? 2.381 32.440 16.258 1.00 36.57 ? 1 THR A CG2 1 ATOM 8 N N . TRP A 1 2 ? 3.646 28.910 14.020 1.00 35.14 ? 2 TRP A N 1 ATOM 9 C CA . TRP A 1 2 ? 4.205 27.608 13.654 1.00 32.51 ? 2 TRP A CA 1 ATOM 10 C C . TRP A 1 2 ? 4.460 26.768 14.884 1.00 31.50 ? 2 TRP A C 1 ATOM 11 O O . TRP A 1 2 ? 4.901 27.283 15.908 1.00 31.37 ? 2 TRP A O 1 ATOM 12 C CB . TRP A 1 2 ? 5.539 27.763 12.943 1.00 34.78 ? 2 TRP A CB 1 ATOM 13 C CG . TRP A 1 2 ? 5.499 28.551 11.709 1.00 36.51 ? 2 TRP A CG 1 ATOM 14 C CD1 . TRP A 1 2 ? 5.472 29.902 11.605 1.00 37.19 ? 2 TRP A CD1 1 ATOM 15 C CD2 . TRP A 1 2 ? 5.519 28.041 10.378 1.00 37.32 ? 2 TRP A CD2 1 ATOM 16 N NE1 . TRP A 1 2 ? 5.480 30.276 10.285 1.00 39.56 ? 2 TRP A NE1 1 ATOM 17 C CE2 . TRP A 1 2 ? 5.510 29.149 9.508 1.00 37.81 ? 2 TRP A CE2 1 ATOM 18 C CE3 . TRP A 1 2 ? 5.544 26.751 9.833 1.00 38.17 ? 2 TRP A CE3 1 ATOM 19 C CZ2 . TRP A 1 2 ? 5.524 29.012 8.122 1.00 39.33 ? 2 TRP A CZ2 1 ATOM 20 C CZ3 . TRP A 1 2 ? 5.556 26.611 8.453 1.00 39.72 ? 2 TRP A CZ3 1 ATOM 21 C CH2 . TRP A 1 2 ? 5.546 27.738 7.613 1.00 41.07 ? 2 TRP A CH2 1 ATOM 22 N N . GLY A 1 3 ? 4.217 25.468 14.775 1.00 29.66 ? 3 GLY A N 1 ATOM 23 C CA . GLY A 1 3 ? 4.442 24.600 15.907 1.00 27.80 ? 3 GLY A CA 1 ATOM 24 C C . GLY A 1 3 ? 3.944 23.193 15.682 1.00 28.73 ? 3 GLY A C 1 ATOM 25 O O . GLY A 1 3 ? 3.313 22.885 14.671 1.00 27.69 ? 3 GLY A O 1 ATOM 26 N N . VAL A 1 4 ? 4.232 22.329 16.645 1.00 28.83 ? 4 VAL A N 1 ATOM 27 C CA . VAL A 1 4 ? 3.830 20.941 16.567 1.00 27.54 ? 4 VAL A CA 1 ATOM 28 C C . VAL A 1 4 ? 3.533 20.466 17.987 1.00 29.07 ? 4 VAL A C 1 ATOM 29 O O . VAL A 1 4 ? 4.310 20.733 18.903 1.00 27.54 ? 4 VAL A O 1 ATOM 30 C CB . VAL A 1 4 ? 4.967 20.099 15.943 1.00 26.98 ? 4 VAL A CB 1 ATOM 31 C CG1 . VAL A 1 4 ? 4.578 18.638 15.889 1.00 26.17 ? 4 VAL A CG1 1 ATOM 32 C CG2 . VAL A 1 4 ? 5.275 20.611 14.545 1.00 25.20 ? 4 VAL A CG2 1 ATOM 33 N N . SER A 1 5 ? 2.397 19.790 18.171 1.00 29.87 ? 5 SER A N 1 ATOM 34 C CA . SER A 1 5 ? 2.019 19.285 19.488 1.00 29.43 ? 5 SER A CA 1 ATOM 35 C C . SER A 1 5 ? 2.081 17.769 19.518 1.00 28.88 ? 5 SER A C 1 ATOM 36 O O . SER A 1 5 ? 1.415 17.088 18.741 1.00 26.00 ? 5 SER A O 1 ATOM 37 C CB . SER A 1 5 ? 0.611 19.752 19.878 1.00 30.40 ? 5 SER A CB 1 ATOM 38 O OG . SER A 1 5 ? 0.616 21.104 20.305 1.00 31.48 ? 5 SER A OG 1 ATOM 39 N N . SER A 1 6 ? 2.898 17.257 20.429 1.00 29.31 ? 6 SER A N 1 ATOM 40 C CA . SER A 1 6 ? 3.089 15.829 20.590 1.00 29.37 ? 6 SER A CA 1 ATOM 41 C C . SER A 1 6 ? 3.613 15.592 21.989 1.00 31.50 ? 6 SER A C 1 ATOM 42 O O . SER A 1 6 ? 4.161 16.494 22.617 1.00 31.97 ? 6 SER A O 1 ATOM 43 C CB . SER A 1 6 ? 4.107 15.301 19.566 1.00 27.88 ? 6 SER A CB 1 ATOM 44 O OG . SER A 1 6 ? 5.344 16.007 19.630 1.00 23.96 ? 6 SER A OG 1 ATOM 45 N N . PRO A 1 7 ? 3.435 14.377 22.512 1.00 33.76 ? 7 PRO A N 1 ATOM 46 C CA . PRO A 1 7 ? 3.952 14.147 23.860 1.00 34.12 ? 7 PRO A CA 1 ATOM 47 C C . PRO A 1 7 ? 5.482 14.251 23.836 1.00 35.44 ? 7 PRO A C 1 ATOM 48 O O . PRO A 1 7 ? 6.105 14.042 22.790 1.00 35.10 ? 7 PRO A O 1 ATOM 49 C CB . PRO A 1 7 ? 3.444 12.744 24.183 1.00 34.12 ? 7 PRO A CB 1 ATOM 50 C CG . PRO A 1 7 ? 3.321 12.094 22.825 1.00 33.67 ? 7 PRO A CG 1 ATOM 51 C CD . PRO A 1 7 ? 2.735 13.189 21.989 1.00 32.90 ? 7 PRO A CD 1 ATOM 52 N N . LYS A 1 8 ? 6.083 14.589 24.974 1.00 35.94 ? 8 LYS A N 1 ATOM 53 C CA . LYS A 1 8 ? 7.535 14.708 25.046 1.00 36.83 ? 8 LYS A CA 1 ATOM 54 C C . LYS A 1 8 ? 8.221 13.344 25.207 1.00 37.61 ? 8 LYS A C 1 ATOM 55 O O . LYS A 1 8 ? 9.337 13.142 24.714 1.00 34.99 ? 8 LYS A O 1 ATOM 56 C CB . LYS A 1 8 ? 7.952 15.631 26.197 1.00 35.20 ? 8 LYS A CB 1 ATOM 57 C CG . LYS A 1 8 ? 9.438 15.948 26.161 1.00 39.93 ? 8 LYS A CG 1 ATOM 58 C CD . LYS A 1 8 ? 9.892 16.799 27.334 1.00 42.55 ? 8 LYS A CD 1 ATOM 59 C CE . LYS A 1 8 ? 11.415 16.936 27.359 1.00 44.07 ? 8 LYS A CE 1 ATOM 60 N NZ . LYS A 1 8 ? 11.907 17.887 28.412 1.00 45.44 ? 8 LYS A NZ 1 ATOM 61 N N . ASN A 1 9 ? 7.543 12.421 25.894 1.00 40.14 ? 9 ASN A N 1 ATOM 62 C CA . ASN A 1 9 ? 8.056 11.065 26.137 1.00 43.07 ? 9 ASN A CA 1 ATOM 63 C C . ASN A 1 9 ? 6.949 10.045 25.904 1.00 43.06 ? 9 ASN A C 1 ATOM 64 O O . ASN A 1 9 ? 5.797 10.315 26.208 1.00 45.60 ? 9 ASN A O 1 ATOM 65 C CB . ASN A 1 9 ? 8.540 10.914 27.581 1.00 44.16 ? 9 ASN A CB 1 ATOM 66 C CG . ASN A 1 9 ? 9.550 11.970 27.973 1.00 48.97 ? 9 ASN A CG 1 ATOM 67 O OD1 . ASN A 1 9 ? 10.596 12.124 27.330 1.00 51.83 ? 9 ASN A OD1 1 ATOM 68 N ND2 . ASN A 1 9 ? 9.248 12.704 29.038 1.00 49.22 ? 9 ASN A ND2 1 ATOM 69 N N . VAL A 1 10 ? 7.300 8.876 25.378 1.00 43.24 ? 10 VAL A N 1 ATOM 70 C CA . VAL A 1 10 ? 6.329 7.811 25.121 1.00 42.48 ? 10 VAL A CA 1 ATOM 71 C C . VAL A 1 10 ? 6.990 6.451 25.286 1.00 44.18 ? 10 VAL A C 1 ATOM 72 O O . VAL A 1 10 ? 8.130 6.256 24.856 1.00 42.21 ? 10 VAL A O 1 ATOM 73 C CB . VAL A 1 10 ? 5.744 7.902 23.700 1.00 40.81 ? 10 VAL A CB 1 ATOM 74 C CG1 . VAL A 1 10 ? 4.997 6.652 23.372 1.00 41.76 ? 10 VAL A CG1 1 ATOM 75 C CG2 . VAL A 1 10 ? 4.793 9.071 23.610 1.00 42.97 ? 10 VAL A CG2 1 ATOM 76 N N . GLN A 1 11 ? 6.271 5.513 25.905 1.00 45.86 ? 11 GLN A N 1 ATOM 77 C CA . GLN A 1 11 ? 6.801 4.176 26.134 1.00 48.07 ? 11 GLN A CA 1 ATOM 78 C C . GLN A 1 11 ? 5.952 3.032 25.602 1.00 47.95 ? 11 GLN A C 1 ATOM 79 O O . GLN A 1 11 ? 4.731 3.023 25.750 1.00 47.06 ? 11 GLN A O 1 ATOM 80 C CB . GLN A 1 11 ? 7.075 3.965 27.624 1.00 50.50 ? 11 GLN A CB 1 ATOM 81 C CG . GLN A 1 11 ? 8.352 4.664 28.082 1.00 57.86 ? 11 GLN A CG 1 ATOM 82 C CD . GLN A 1 11 ? 8.799 4.273 29.484 1.00 60.60 ? 11 GLN A CD 1 ATOM 83 O OE1 . GLN A 1 11 ? 8.917 3.086 29.808 1.00 62.84 ? 11 GLN A OE1 1 ATOM 84 N NE2 . GLN A 1 11 ? 9.066 5.276 30.320 1.00 61.95 ? 11 GLN A NE2 1 ATOM 85 N N . GLY A 1 12 ? 6.628 2.067 24.982 1.00 48.37 ? 12 GLY A N 1 ATOM 86 C CA . GLY A 1 12 ? 5.956 0.911 24.421 1.00 48.98 ? 12 GLY A CA 1 ATOM 87 C C . GLY A 1 12 ? 6.668 -0.409 24.677 1.00 48.89 ? 12 GLY A C 1 ATOM 88 O O . GLY A 1 12 ? 7.853 -0.439 25.020 1.00 47.20 ? 12 GLY A O 1 ATOM 89 N N . LEU A 1 13 ? 5.925 -1.501 24.503 1.00 49.71 ? 13 LEU A N 1 ATOM 90 C CA . LEU A 1 13 ? 6.435 -2.858 24.700 1.00 48.55 ? 13 LEU A CA 1 ATOM 91 C C . LEU A 1 13 ? 7.052 -3.408 23.422 1.00 46.47 ? 13 LEU A C 1 ATOM 92 O O . LEU A 1 13 ? 6.523 -3.211 22.326 1.00 44.72 ? 13 LEU A O 1 ATOM 93 C CB . LEU A 1 13 ? 5.306 -3.795 25.136 1.00 49.91 ? 13 LEU A CB 1 ATOM 94 C CG . LEU A 1 13 ? 4.551 -3.490 26.429 1.00 50.51 ? 13 LEU A CG 1 ATOM 95 C CD1 . LEU A 1 13 ? 3.443 -4.517 26.626 1.00 50.84 ? 13 LEU A CD1 1 ATOM 96 C CD2 . LEU A 1 13 ? 5.514 -3.515 27.601 1.00 52.31 ? 13 LEU A CD2 1 ATOM 97 N N . SER A 1 14 ? 8.171 -4.104 23.571 1.00 45.55 ? 14 SER A N 1 ATOM 98 C CA . SER A 1 14 ? 8.850 -4.690 22.429 1.00 44.69 ? 14 SER A CA 1 ATOM 99 C C . SER A 1 14 ? 7.847 -5.646 21.775 1.00 44.85 ? 14 SER A C 1 ATOM 100 O O . SER A 1 14 ? 7.051 -6.282 22.470 1.00 44.95 ? 14 SER A O 1 ATOM 101 C CB . SER A 1 14 ? 10.094 -5.444 22.912 1.00 44.09 ? 14 SER A CB 1 ATOM 102 O OG . SER A 1 14 ? 10.980 -5.744 21.849 1.00 44.79 ? 14 SER A OG 1 ATOM 103 N N . GLY A 1 15 ? 7.857 -5.730 20.449 1.00 44.72 ? 15 GLY A N 1 ATOM 104 C CA . GLY A 1 15 ? 6.933 -6.628 19.774 1.00 44.39 ? 15 GLY A CA 1 ATOM 105 C C . GLY A 1 15 ? 5.573 -6.021 19.485 1.00 43.82 ? 15 GLY A C 1 ATOM 106 O O . GLY A 1 15 ? 4.929 -6.373 18.498 1.00 45.36 ? 15 GLY A O 1 ATOM 107 N N . SER A 1 16 ? 5.132 -5.114 20.350 1.00 43.28 ? 16 SER A N 1 ATOM 108 C CA . SER A 1 16 ? 3.848 -4.440 20.185 1.00 41.42 ? 16 SER A CA 1 ATOM 109 C C . SER A 1 16 ? 3.960 -3.326 19.149 1.00 39.61 ? 16 SER A C 1 ATOM 110 O O . SER A 1 16 ? 4.749 -3.415 18.213 1.00 40.83 ? 16 SER A O 1 ATOM 111 C CB . SER A 1 16 ? 3.388 -3.849 21.518 1.00 42.53 ? 16 SER A CB 1 ATOM 112 O OG . SER A 1 16 ? 2.132 -3.202 21.377 1.00 45.89 ? 16 SER A OG 1 ATOM 113 N N . CYS A 1 17 ? 3.163 -2.278 19.315 1.00 37.98 ? 17 CYS A N 1 ATOM 114 C CA . CYS A 1 17 ? 3.192 -1.149 18.396 1.00 34.81 ? 17 CYS A CA 1 ATOM 115 C C . CYS A 1 17 ? 3.030 0.126 19.202 1.00 34.48 ? 17 CYS A C 1 ATOM 116 O O . CYS A 1 17 ? 2.604 0.093 20.357 1.00 33.80 ? 17 CYS A O 1 ATOM 117 C CB . CYS A 1 17 ? 2.058 -1.252 17.377 1.00 34.41 ? 17 CYS A CB 1 ATOM 118 S SG . CYS A 1 17 ? 0.404 -0.997 18.082 1.00 33.88 ? 17 CYS A SG 1 ATOM 119 N N . LEU A 1 18 ? 3.354 1.252 18.582 1.00 34.90 ? 18 LEU A N 1 ATOM 120 C CA . LEU A 1 18 ? 3.254 2.538 19.252 1.00 33.83 ? 18 LEU A CA 1 ATOM 121 C C . LEU A 1 18 ? 2.675 3.602 18.332 1.00 33.43 ? 18 LEU A C 1 ATOM 122 O O . LEU A 1 18 ? 3.002 3.657 17.150 1.00 35.17 ? 18 LEU A O 1 ATOM 123 C CB . LEU A 1 18 ? 4.639 2.979 19.715 1.00 33.60 ? 18 LEU A CB 1 ATOM 124 C CG . LEU A 1 18 ? 4.695 4.150 20.686 1.00 33.14 ? 18 LEU A CG 1 ATOM 125 C CD1 . LEU A 1 18 ? 4.061 3.751 22.009 1.00 35.13 ? 18 LEU A CD1 1 ATOM 126 C CD2 . LEU A 1 18 ? 6.127 4.547 20.897 1.00 33.70 ? 18 LEU A CD2 1 ATOM 127 N N . LEU A 1 19 ? 1.811 4.446 18.879 1.00 32.23 ? 19 LEU A N 1 ATOM 128 C CA . LEU A 1 19 ? 1.216 5.524 18.104 1.00 32.10 ? 19 LEU A CA 1 ATOM 129 C C . LEU A 1 19 ? 1.525 6.842 18.812 1.00 31.63 ? 19 LEU A C 1 ATOM 130 O O . LEU A 1 19 ? 1.182 7.023 19.981 1.00 31.38 ? 19 LEU A O 1 ATOM 131 C CB . LEU A 1 19 ? -0.304 5.324 17.973 1.00 31.08 ? 19 LEU A CB 1 ATOM 132 C CG . LEU A 1 19 ? -1.155 6.271 17.108 1.00 29.95 ? 19 LEU A CG 1 ATOM 133 C CD1 . LEU A 1 19 ? -1.241 7.613 17.760 1.00 30.78 ? 19 LEU A CD1 1 ATOM 134 C CD2 . LEU A 1 19 ? -0.578 6.417 15.719 1.00 28.89 ? 19 LEU A CD2 1 ATOM 135 N N . ILE A 1 20 ? 2.190 7.749 18.098 1.00 30.41 ? 20 ILE A N 1 ATOM 136 C CA . ILE A 1 20 ? 2.548 9.065 18.630 1.00 30.23 ? 20 ILE A CA 1 ATOM 137 C C . ILE A 1 20 ? 1.631 10.193 18.139 1.00 27.91 ? 20 ILE A C 1 ATOM 138 O O . ILE A 1 20 ? 1.717 10.629 16.993 1.00 24.45 ? 20 ILE A O 1 ATOM 139 C CB . ILE A 1 20 ? 3.973 9.432 18.237 1.00 29.26 ? 20 ILE A CB 1 ATOM 140 C CG1 . ILE A 1 20 ? 4.925 8.301 18.642 1.00 28.20 ? 20 ILE A CG1 1 ATOM 141 C CG2 . ILE A 1 20 ? 4.357 10.764 18.886 1.00 30.43 ? 20 ILE A CG2 1 ATOM 142 C CD1 . ILE A 1 20 ? 6.320 8.421 18.060 1.00 24.12 ? 20 ILE A CD1 1 ATOM 143 N N . PRO A 1 21 ? 0.719 10.665 18.997 1.00 29.37 ? 21 PRO A N 1 ATOM 144 C CA . PRO A 1 21 ? -0.164 11.753 18.547 1.00 32.22 ? 21 PRO A CA 1 ATOM 145 C C . PRO A 1 21 ? 0.671 12.966 18.139 1.00 31.06 ? 21 PRO A C 1 ATOM 146 O O . PRO A 1 21 ? 1.694 13.271 18.762 1.00 32.05 ? 21 PRO A O 1 ATOM 147 C CB . PRO A 1 21 ? -1.061 12.016 19.764 1.00 29.74 ? 21 PRO A CB 1 ATOM 148 C CG . PRO A 1 21 ? -0.281 11.422 20.936 1.00 32.17 ? 21 PRO A CG 1 ATOM 149 C CD . PRO A 1 21 ? 0.354 10.197 20.347 1.00 31.06 ? 21 PRO A CD 1 ATOM 150 N N . CYS A 1 22 ? 0.233 13.657 17.097 1.00 29.12 ? 22 CYS A N 1 ATOM 151 C CA . CYS A 1 22 ? 0.981 14.790 16.604 1.00 29.78 ? 22 CYS A CA 1 ATOM 152 C C . CYS A 1 22 ? 0.120 15.724 15.772 1.00 29.65 ? 22 CYS A C 1 ATOM 153 O O . CYS A 1 22 ? -0.625 15.273 14.909 1.00 30.47 ? 22 CYS A O 1 ATOM 154 C CB . CYS A 1 22 ? 2.133 14.256 15.763 1.00 29.45 ? 22 CYS A CB 1 ATOM 155 S SG . CYS A 1 22 ? 3.078 15.478 14.813 1.00 31.02 ? 22 CYS A SG 1 ATOM 156 N N . ILE A 1 23 ? 0.222 17.019 16.047 1.00 29.84 ? 23 ILE A N 1 ATOM 157 C CA . ILE A 1 23 ? -0.512 18.045 15.310 1.00 33.00 ? 23 ILE A CA 1 ATOM 158 C C . ILE A 1 23 ? 0.404 19.242 15.097 1.00 35.52 ? 23 ILE A C 1 ATOM 159 O O . ILE A 1 23 ? 1.205 19.588 15.972 1.00 34.40 ? 23 ILE A O 1 ATOM 160 C CB . ILE A 1 23 ? -1.788 18.524 16.048 1.00 31.40 ? 23 ILE A CB 1 ATOM 161 C CG1 . ILE A 1 23 ? -1.557 18.525 17.557 1.00 31.97 ? 23 ILE A CG1 1 ATOM 162 C CG2 . ILE A 1 23 ? -2.970 17.657 15.663 1.00 32.14 ? 23 ILE A CG2 1 ATOM 163 C CD1 . ILE A 1 23 ? -2.747 18.992 18.351 1.00 30.70 ? 23 ILE A CD1 1 ATOM 164 N N . PHE A 1 24 ? 0.282 19.867 13.928 1.00 38.59 ? 24 PHE A N 1 ATOM 165 C CA . PHE A 1 24 ? 1.109 21.013 13.566 1.00 41.78 ? 24 PHE A CA 1 ATOM 166 C C . PHE A 1 24 ? 0.250 22.192 13.105 1.00 44.95 ? 24 PHE A C 1 ATOM 167 O O . PHE A 1 24 ? -0.898 22.018 12.700 1.00 45.15 ? 24 PHE A O 1 ATOM 168 C CB . PHE A 1 24 ? 2.075 20.607 12.446 1.00 40.80 ? 24 PHE A CB 1 ATOM 169 C CG . PHE A 1 24 ? 1.385 20.233 11.165 1.00 40.32 ? 24 PHE A CG 1 ATOM 170 C CD1 . PHE A 1 24 ? 0.944 21.209 10.281 1.00 41.35 ? 24 PHE A CD1 1 ATOM 171 C CD2 . PHE A 1 24 ? 1.134 18.906 10.862 1.00 40.31 ? 24 PHE A CD2 1 ATOM 172 C CE1 . PHE A 1 24 ? 0.264 20.866 9.120 1.00 40.46 ? 24 PHE A CE1 1 ATOM 173 C CE2 . PHE A 1 24 ? 0.451 18.554 9.699 1.00 40.78 ? 24 PHE A CE2 1 ATOM 174 C CZ . PHE A 1 24 ? 0.017 19.537 8.830 1.00 40.05 ? 24 PHE A CZ 1 ATOM 175 N N . SER A 1 25 ? 0.816 23.392 13.168 1.00 49.21 ? 25 SER A N 1 ATOM 176 C CA . SER A 1 25 ? 0.109 24.589 12.745 1.00 53.45 ? 25 SER A CA 1 ATOM 177 C C . SER A 1 25 ? 1.067 25.520 12.018 1.00 55.16 ? 25 SER A C 1 ATOM 178 O O . SER A 1 25 ? 2.274 25.469 12.229 1.00 54.36 ? 25 SER A O 1 ATOM 179 C CB . SER A 1 25 ? -0.509 25.309 13.957 1.00 54.97 ? 25 SER A CB 1 ATOM 180 O OG . SER A 1 25 ? 0.478 25.768 14.868 1.00 56.53 ? 25 SER A OG 1 ATOM 181 N N . TYR A 1 26 ? 0.518 26.361 11.153 1.00 60.13 ? 26 TYR A N 1 ATOM 182 C CA . TYR A 1 26 ? 1.305 27.328 10.398 1.00 65.45 ? 26 TYR A CA 1 ATOM 183 C C . TYR A 1 26 ? 0.424 28.554 10.144 1.00 69.08 ? 26 TYR A C 1 ATOM 184 O O . TYR A 1 26 ? -0.800 28.438 10.087 1.00 69.49 ? 26 TYR A O 1 ATOM 185 C CB . TYR A 1 26 ? 1.776 26.707 9.081 1.00 65.20 ? 26 TYR A CB 1 ATOM 186 C CG . TYR A 1 26 ? 0.670 26.034 8.313 1.00 66.26 ? 26 TYR A CG 1 ATOM 187 C CD1 . TYR A 1 26 ? -0.240 26.779 7.566 1.00 66.97 ? 26 TYR A CD1 1 ATOM 188 C CD2 . TYR A 1 26 ? 0.499 24.656 8.373 1.00 66.05 ? 26 TYR A CD2 1 ATOM 189 C CE1 . TYR A 1 26 ? -1.297 26.166 6.901 1.00 67.39 ? 26 TYR A CE1 1 ATOM 190 C CE2 . TYR A 1 26 ? -0.554 24.034 7.714 1.00 66.95 ? 26 TYR A CE2 1 ATOM 191 C CZ . TYR A 1 26 ? -1.449 24.794 6.983 1.00 66.78 ? 26 TYR A CZ 1 ATOM 192 O OH . TYR A 1 26 ? -2.507 24.186 6.355 1.00 66.99 ? 26 TYR A OH 1 ATOM 193 N N . PRO A 1 27 ? 1.035 29.748 10.013 1.00 73.12 ? 27 PRO A N 1 ATOM 194 C CA . PRO A 1 27 ? 0.337 31.017 9.770 1.00 75.71 ? 27 PRO A CA 1 ATOM 195 C C . PRO A 1 27 ? -0.742 30.979 8.687 1.00 78.24 ? 27 PRO A C 1 ATOM 196 O O . PRO A 1 27 ? -0.527 30.454 7.595 1.00 78.22 ? 27 PRO A O 1 ATOM 197 C CB . PRO A 1 27 ? 1.478 31.965 9.420 1.00 75.45 ? 27 PRO A CB 1 ATOM 198 C CG . PRO A 1 27 ? 2.569 31.486 10.325 1.00 74.50 ? 27 PRO A CG 1 ATOM 199 C CD . PRO A 1 27 ? 2.485 29.979 10.152 1.00 73.93 ? 27 PRO A CD 1 ATOM 200 N N . ALA A 1 28 ? -1.902 31.549 8.999 1.00 81.66 ? 28 ALA A N 1 ATOM 201 C CA . ALA A 1 28 ? -3.009 31.582 8.057 1.00 85.31 ? 28 ALA A CA 1 ATOM 202 C C . ALA A 1 28 ? -2.617 32.275 6.750 1.00 88.16 ? 28 ALA A C 1 ATOM 203 O O . ALA A 1 28 ? -3.338 32.167 5.760 1.00 89.30 ? 28 ALA A O 1 ATOM 204 C CB . ALA A 1 28 ? -4.212 32.274 8.687 1.00 84.40 ? 28 ALA A CB 1 ATOM 205 N N . ASP A 1 29 ? -1.488 32.987 6.747 1.00 91.24 ? 29 ASP A N 1 ATOM 206 C CA . ASP A 1 29 ? -1.010 33.667 5.535 1.00 93.93 ? 29 ASP A CA 1 ATOM 207 C C . ASP A 1 29 ? -0.832 32.572 4.496 1.00 96.17 ? 29 ASP A C 1 ATOM 208 O O . ASP A 1 29 ? -0.943 32.794 3.289 1.00 96.35 ? 29 ASP A O 1 ATOM 209 C CB . ASP A 1 29 ? 0.341 34.340 5.784 1.00 93.12 ? 29 ASP A CB 1 ATOM 210 C CG . ASP A 1 29 ? 0.279 35.401 6.859 1.00 92.91 ? 29 ASP A CG 1 ATOM 211 O OD1 . ASP A 1 29 ? 1.337 35.989 7.167 1.00 92.35 ? 29 ASP A OD1 1 ATOM 212 O OD2 . ASP A 1 29 ? -0.822 35.649 7.393 1.00 92.25 ? 29 ASP A OD2 1 ATOM 213 N N . VAL A 1 30 ? -0.540 31.389 5.024 1.00 98.69 ? 30 VAL A N 1 ATOM 214 C CA . VAL A 1 30 ? -0.334 30.144 4.296 1.00 101.08 ? 30 VAL A CA 1 ATOM 215 C C . VAL A 1 30 ? -0.427 30.081 2.775 1.00 102.22 ? 30 VAL A C 1 ATOM 216 O O . VAL A 1 30 ? -1.352 30.614 2.163 1.00 102.37 ? 30 VAL A O 1 ATOM 217 C CB . VAL A 1 30 ? -1.291 29.043 4.848 1.00 101.70 ? 30 VAL A CB 1 ATOM 218 C CG1 . VAL A 1 30 ? -2.709 29.579 4.934 1.00 101.74 ? 30 VAL A CG1 1 ATOM 219 C CG2 . VAL A 1 30 ? -1.273 27.813 3.943 1.00 101.61 ? 30 VAL A CG2 1 ATOM 220 N N . PRO A 1 31 ? 0.559 29.418 2.151 1.00 103.07 ? 31 PRO A N 1 ATOM 221 C CA . PRO A 1 31 ? 0.650 29.215 0.705 1.00 103.66 ? 31 PRO A CA 1 ATOM 222 C C . PRO A 1 31 ? 0.065 27.813 0.499 1.00 104.15 ? 31 PRO A C 1 ATOM 223 O O . PRO A 1 31 ? 0.031 27.016 1.438 1.00 104.38 ? 31 PRO A O 1 ATOM 224 C CB . PRO A 1 31 ? 2.147 29.258 0.451 1.00 103.42 ? 31 PRO A CB 1 ATOM 225 C CG . PRO A 1 31 ? 2.681 28.572 1.652 1.00 103.56 ? 31 PRO A CG 1 ATOM 226 C CD . PRO A 1 31 ? 1.872 29.185 2.782 1.00 103.12 ? 31 PRO A CD 1 ATOM 227 N N . VAL A 1 32 ? -0.409 27.506 -0.700 1.00 104.22 ? 32 VAL A N 1 ATOM 228 C CA . VAL A 1 32 ? -0.981 26.186 -0.940 1.00 103.52 ? 32 VAL A CA 1 ATOM 229 C C . VAL A 1 32 ? -0.622 25.679 -2.329 1.00 103.09 ? 32 VAL A C 1 ATOM 230 O O . VAL A 1 32 ? -1.430 25.713 -3.257 1.00 103.65 ? 32 VAL A O 1 ATOM 231 C CB . VAL A 1 32 ? -2.528 26.202 -0.754 1.00 103.09 ? 32 VAL A CB 1 ATOM 232 C CG1 . VAL A 1 32 ? -3.134 24.884 -1.212 1.00 102.82 ? 32 VAL A CG1 1 ATOM 233 C CG2 . VAL A 1 32 ? -2.870 26.439 0.714 1.00 102.43 ? 32 VAL A CG2 1 ATOM 234 N N . SER A 1 33 ? 0.612 25.216 -2.462 1.00 101.96 ? 33 SER A N 1 ATOM 235 C CA . SER A 1 33 ? 1.066 24.702 -3.734 1.00 100.99 ? 33 SER A CA 1 ATOM 236 C C . SER A 1 33 ? 1.979 23.521 -3.509 1.00 100.72 ? 33 SER A C 1 ATOM 237 O O . SER A 1 33 ? 2.074 22.638 -4.355 1.00 101.85 ? 33 SER A O 1 ATOM 238 N N . ASN A 1 34 ? 2.643 23.498 -2.357 1.00 99.67 ? 34 ASN A N 1 ATOM 239 C CA . ASN A 1 34 ? 3.558 22.412 -2.041 1.00 97.69 ? 34 ASN A CA 1 ATOM 240 C C . ASN A 1 34 ? 2.911 21.078 -1.697 1.00 95.57 ? 34 ASN A C 1 ATOM 241 O O . ASN A 1 34 ? 3.588 20.045 -1.684 1.00 95.92 ? 34 ASN A O 1 ATOM 242 N N . GLY A 1 35 ? 1.607 21.097 -1.419 1.00 92.85 ? 35 GLY A N 1 ATOM 243 C CA . GLY A 1 35 ? 0.889 19.876 -1.081 1.00 87.54 ? 35 GLY A CA 1 ATOM 244 C C . GLY A 1 35 ? 1.282 19.341 0.282 1.00 83.61 ? 35 GLY A C 1 ATOM 245 O O . GLY A 1 35 ? 0.935 18.216 0.636 1.00 83.40 ? 35 GLY A O 1 ATOM 246 N N . ILE A 1 36 ? 2.007 20.168 1.033 1.00 79.37 ? 36 ILE A N 1 ATOM 247 C CA . ILE A 1 36 ? 2.507 19.859 2.375 1.00 74.19 ? 36 ILE A CA 1 ATOM 248 C C . ILE A 1 36 ? 3.169 18.484 2.517 1.00 70.33 ? 36 ILE A C 1 ATOM 249 O O . ILE A 1 36 ? 2.508 17.445 2.511 1.00 69.88 ? 36 ILE A O 1 ATOM 250 C CB . ILE A 1 36 ? 1.393 20.032 3.449 1.00 73.78 ? 36 ILE A CB 1 ATOM 251 C CG1 . ILE A 1 36 ? 1.989 19.857 4.846 1.00 73.58 ? 36 ILE A CG1 1 ATOM 252 C CG2 . ILE A 1 36 ? 0.263 19.051 3.219 1.00 73.87 ? 36 ILE A CG2 1 ATOM 253 C CD1 . ILE A 1 36 ? 3.079 20.853 5.180 1.00 73.64 ? 36 ILE A CD1 1 ATOM 254 N N . THR A 1 37 ? 4.493 18.499 2.644 1.00 65.84 ? 37 THR A N 1 ATOM 255 C CA . THR A 1 37 ? 5.284 17.281 2.784 1.00 61.40 ? 37 THR A CA 1 ATOM 256 C C . THR A 1 37 ? 5.641 17.016 4.242 1.00 58.11 ? 37 THR A C 1 ATOM 257 O O . THR A 1 37 ? 6.391 17.781 4.854 1.00 59.36 ? 37 THR A O 1 ATOM 258 C CB . THR A 1 37 ? 6.600 17.380 1.990 1.00 61.82 ? 37 THR A CB 1 ATOM 259 O OG1 . THR A 1 37 ? 6.311 17.717 0.629 1.00 61.18 ? 37 THR A OG1 1 ATOM 260 C CG2 . THR A 1 37 ? 7.357 16.057 2.037 1.00 60.78 ? 37 THR A CG2 1 ATOM 261 N N . ALA A 1 38 ? 5.107 15.931 4.790 1.00 52.39 ? 38 ALA A N 1 ATOM 262 C CA . ALA A 1 38 ? 5.379 15.560 6.170 1.00 47.19 ? 38 ALA A CA 1 ATOM 263 C C . ALA A 1 38 ? 6.542 14.581 6.200 1.00 43.78 ? 38 ALA A C 1 ATOM 264 O O . ALA A 1 38 ? 6.661 13.708 5.342 1.00 41.94 ? 38 ALA A O 1 ATOM 265 C CB . ALA A 1 38 ? 4.141 14.924 6.802 1.00 46.24 ? 38 ALA A CB 1 ATOM 266 N N . ILE A 1 39 ? 7.405 14.726 7.191 1.00 41.16 ? 39 ILE A N 1 ATOM 267 C CA . ILE A 1 39 ? 8.546 13.837 7.308 1.00 38.37 ? 39 ILE A CA 1 ATOM 268 C C . ILE A 1 39 ? 8.923 13.637 8.762 1.00 36.67 ? 39 ILE A C 1 ATOM 269 O O . ILE A 1 39 ? 9.087 14.607 9.505 1.00 35.76 ? 39 ILE A O 1 ATOM 270 C CB . ILE A 1 39 ? 9.790 14.413 6.597 1.00 39.98 ? 39 ILE A CB 1 ATOM 271 C CG1 . ILE A 1 39 ? 9.426 14.880 5.187 1.00 38.85 ? 39 ILE A CG1 1 ATOM 272 C CG2 . ILE A 1 39 ? 10.891 13.352 6.545 1.00 38.12 ? 39 ILE A CG2 1 ATOM 273 C CD1 . ILE A 1 39 ? 10.552 15.588 4.474 1.00 36.21 ? 39 ILE A CD1 1 ATOM 274 N N . TRP A 1 40 ? 9.049 12.380 9.168 1.00 34.09 ? 40 TRP A N 1 ATOM 275 C CA . TRP A 1 40 ? 9.468 12.079 10.524 1.00 32.17 ? 40 TRP A CA 1 ATOM 276 C C . TRP A 1 40 ? 10.930 11.664 10.468 1.00 32.73 ? 40 TRP A C 1 ATOM 277 O O . TRP A 1 40 ? 11.361 10.989 9.525 1.00 31.53 ? 40 TRP A O 1 ATOM 278 C CB . TRP A 1 40 ? 8.653 10.943 11.126 1.00 32.16 ? 40 TRP A CB 1 ATOM 279 C CG . TRP A 1 40 ? 7.411 11.401 11.790 1.00 30.46 ? 40 TRP A CG 1 ATOM 280 C CD1 . TRP A 1 40 ? 6.163 11.459 11.246 1.00 28.86 ? 40 TRP A CD1 1 ATOM 281 C CD2 . TRP A 1 40 ? 7.291 11.900 13.126 1.00 28.08 ? 40 TRP A CD2 1 ATOM 282 N NE1 . TRP A 1 40 ? 5.272 11.963 12.156 1.00 25.77 ? 40 TRP A NE1 1 ATOM 283 C CE2 . TRP A 1 40 ? 5.937 12.243 13.321 1.00 27.01 ? 40 TRP A CE2 1 ATOM 284 C CE3 . TRP A 1 40 ? 8.196 12.091 14.177 1.00 26.28 ? 40 TRP A CE3 1 ATOM 285 C CZ2 . TRP A 1 40 ? 5.463 12.765 14.532 1.00 25.81 ? 40 TRP A CZ2 1 ATOM 286 C CZ3 . TRP A 1 40 ? 7.727 12.608 15.379 1.00 26.11 ? 40 TRP A CZ3 1 ATOM 287 C CH2 . TRP A 1 40 ? 6.372 12.939 15.546 1.00 25.53 ? 40 TRP A CH2 1 ATOM 288 N N . TYR A 1 41 ? 11.686 12.076 11.479 1.00 31.47 ? 41 TYR A N 1 ATOM 289 C CA . TYR A 1 41 ? 13.101 11.757 11.563 1.00 30.51 ? 41 TYR A CA 1 ATOM 290 C C . TYR A 1 41 ? 13.415 11.017 12.842 1.00 29.67 ? 41 TYR A C 1 ATOM 291 O O . TYR A 1 41 ? 12.709 11.136 13.843 1.00 29.20 ? 41 TYR A O 1 ATOM 292 C CB . TYR A 1 41 ? 13.939 13.033 11.547 1.00 33.14 ? 41 TYR A CB 1 ATOM 293 C CG . TYR A 1 41 ? 14.033 13.721 10.211 1.00 33.57 ? 41 TYR A CG 1 ATOM 294 C CD1 . TYR A 1 41 ? 14.894 13.240 9.221 1.00 30.93 ? 41 TYR A CD1 1 ATOM 295 C CD2 . TYR A 1 41 ? 13.285 14.877 9.944 1.00 34.57 ? 41 TYR A CD2 1 ATOM 296 C CE1 . TYR A 1 41 ? 15.019 13.890 8.001 1.00 31.91 ? 41 TYR A CE1 1 ATOM 297 C CE2 . TYR A 1 41 ? 13.402 15.539 8.720 1.00 35.32 ? 41 TYR A CE2 1 ATOM 298 C CZ . TYR A 1 41 ? 14.277 15.038 7.755 1.00 34.98 ? 41 TYR A CZ 1 ATOM 299 O OH . TYR A 1 41 ? 14.437 15.699 6.557 1.00 36.01 ? 41 TYR A OH 1 ATOM 300 N N . TYR A 1 42 ? 14.501 10.267 12.800 1.00 29.46 ? 42 TYR A N 1 ATOM 301 C CA . TYR A 1 42 ? 14.961 9.517 13.950 1.00 30.66 ? 42 TYR A CA 1 ATOM 302 C C . TYR A 1 42 ? 16.437 9.867 14.148 1.00 32.35 ? 42 TYR A C 1 ATOM 303 O O . TYR A 1 42 ? 17.229 9.752 13.212 1.00 30.77 ? 42 TYR A O 1 ATOM 304 C CB . TYR A 1 42 ? 14.814 8.026 13.691 1.00 29.07 ? 42 TYR A CB 1 ATOM 305 C CG . TYR A 1 42 ? 15.448 7.179 14.751 1.00 25.09 ? 42 TYR A CG 1 ATOM 306 C CD1 . TYR A 1 42 ? 14.805 6.952 15.963 1.00 23.96 ? 42 TYR A CD1 1 ATOM 307 C CD2 . TYR A 1 42 ? 16.705 6.616 14.550 1.00 26.27 ? 42 TYR A CD2 1 ATOM 308 C CE1 . TYR A 1 42 ? 15.394 6.186 16.950 1.00 24.97 ? 42 TYR A CE1 1 ATOM 309 C CE2 . TYR A 1 42 ? 17.310 5.843 15.532 1.00 23.62 ? 42 TYR A CE2 1 ATOM 310 C CZ . TYR A 1 42 ? 16.652 5.631 16.727 1.00 24.98 ? 42 TYR A CZ 1 ATOM 311 O OH . TYR A 1 42 ? 17.245 4.861 17.699 1.00 24.33 ? 42 TYR A OH 1 ATOM 312 N N . ASP A 1 43 ? 16.789 10.305 15.357 1.00 33.58 ? 43 ASP A N 1 ATOM 313 C CA . ASP A 1 43 ? 18.161 10.685 15.684 1.00 35.22 ? 43 ASP A CA 1 ATOM 314 C C . ASP A 1 43 ? 18.627 11.847 14.797 1.00 34.48 ? 43 ASP A C 1 ATOM 315 O O . ASP A 1 43 ? 19.721 11.836 14.254 1.00 32.93 ? 43 ASP A O 1 ATOM 316 C CB . ASP A 1 43 ? 19.083 9.470 15.516 1.00 36.44 ? 43 ASP A CB 1 ATOM 317 C CG . ASP A 1 43 ? 20.493 9.742 15.987 1.00 39.20 ? 43 ASP A CG 1 ATOM 318 O OD1 . ASP A 1 43 ? 20.643 10.513 16.958 1.00 42.01 ? 43 ASP A OD1 1 ATOM 319 O OD2 . ASP A 1 43 ? 21.448 9.184 15.399 1.00 42.35 ? 43 ASP A OD2 1 ATOM 320 N N . TYR A 1 44 ? 17.784 12.862 14.676 1.00 35.20 ? 44 TYR A N 1 ATOM 321 C CA . TYR A 1 44 ? 18.078 14.010 13.830 1.00 35.81 ? 44 TYR A CA 1 ATOM 322 C C . TYR A 1 44 ? 19.487 14.557 13.945 1.00 36.71 ? 44 TYR A C 1 ATOM 323 O O . TYR A 1 44 ? 20.074 14.955 12.941 1.00 37.28 ? 44 TYR A O 1 ATOM 324 C CB . TYR A 1 44 ? 17.100 15.150 14.118 1.00 35.42 ? 44 TYR A CB 1 ATOM 325 C CG . TYR A 1 44 ? 17.083 16.214 13.043 1.00 34.51 ? 44 TYR A CG 1 ATOM 326 C CD1 . TYR A 1 44 ? 16.426 15.993 11.839 1.00 34.62 ? 44 TYR A CD1 1 ATOM 327 C CD2 . TYR A 1 44 ? 17.745 17.426 13.214 1.00 35.82 ? 44 TYR A CD2 1 ATOM 328 C CE1 . TYR A 1 44 ? 16.423 16.943 10.833 1.00 35.23 ? 44 TYR A CE1 1 ATOM 329 C CE2 . TYR A 1 44 ? 17.751 18.392 12.202 1.00 35.99 ? 44 TYR A CE2 1 ATOM 330 C CZ . TYR A 1 44 ? 17.084 18.137 11.017 1.00 35.28 ? 44 TYR A CZ 1 ATOM 331 O OH . TYR A 1 44 ? 17.047 19.076 10.019 1.00 37.90 ? 44 TYR A OH 1 ATOM 332 N N . SER A 1 45 ? 20.017 14.594 15.165 1.00 37.24 ? 45 SER A N 1 ATOM 333 C CA . SER A 1 45 ? 21.355 15.134 15.415 1.00 38.59 ? 45 SER A CA 1 ATOM 334 C C . SER A 1 45 ? 22.470 14.190 15.009 1.00 38.52 ? 45 SER A C 1 ATOM 335 O O . SER A 1 45 ? 23.504 14.619 14.497 1.00 39.67 ? 45 SER A O 1 ATOM 336 C CB . SER A 1 45 ? 21.513 15.470 16.891 1.00 37.99 ? 45 SER A CB 1 ATOM 337 O OG . SER A 1 45 ? 20.399 16.202 17.337 1.00 38.69 ? 45 SER A OG 1 ATOM 338 N N . GLY A 1 46 ? 22.257 12.905 15.258 1.00 38.12 ? 46 GLY A N 1 ATOM 339 C CA . GLY A 1 46 ? 23.252 11.914 14.905 1.00 38.04 ? 46 GLY A CA 1 ATOM 340 C C . GLY A 1 46 ? 23.099 11.466 13.470 1.00 37.69 ? 46 GLY A C 1 ATOM 341 O O . GLY A 1 46 ? 23.326 12.246 12.549 1.00 36.88 ? 46 GLY A O 1 ATOM 342 N N . LYS A 1 47 ? 22.686 10.214 13.291 1.00 39.06 ? 47 LYS A N 1 ATOM 343 C CA . LYS A 1 47 ? 22.510 9.619 11.973 1.00 41.57 ? 47 LYS A CA 1 ATOM 344 C C . LYS A 1 47 ? 21.334 10.152 11.158 1.00 42.40 ? 47 LYS A C 1 ATOM 345 O O . LYS A 1 47 ? 21.255 9.916 9.954 1.00 45.08 ? 47 LYS A O 1 ATOM 346 C CB . LYS A 1 47 ? 22.388 8.110 12.121 1.00 43.93 ? 47 LYS A CB 1 ATOM 347 C CG . LYS A 1 47 ? 23.585 7.490 12.801 1.00 47.50 ? 47 LYS A CG 1 ATOM 348 C CD . LYS A 1 47 ? 23.386 6.007 13.002 1.00 52.58 ? 47 LYS A CD 1 ATOM 349 C CE . LYS A 1 47 ? 24.613 5.364 13.623 1.00 54.90 ? 47 LYS A CE 1 ATOM 350 N NZ . LYS A 1 47 ? 24.346 3.924 13.919 1.00 58.53 ? 47 LYS A NZ 1 ATOM 351 N N . ARG A 1 48 ? 20.425 10.865 11.812 1.00 42.14 ? 48 ARG A N 1 ATOM 352 C CA . ARG A 1 48 ? 19.259 11.461 11.158 1.00 40.90 ? 48 ARG A CA 1 ATOM 353 C C . ARG A 1 48 ? 18.663 10.620 10.033 1.00 40.26 ? 48 ARG A C 1 ATOM 354 O O . ARG A 1 48 ? 18.914 10.872 8.854 1.00 41.75 ? 48 ARG A O 1 ATOM 355 C CB . ARG A 1 48 ? 19.618 12.849 10.621 1.00 38.63 ? 48 ARG A CB 1 ATOM 356 C CG . ARG A 1 48 ? 18.471 13.555 9.934 1.00 37.55 ? 48 ARG A CG 1 ATOM 357 C CD . ARG A 1 48 ? 18.945 14.829 9.289 1.00 37.29 ? 48 ARG A CD 1 ATOM 358 N NE . ARG A 1 48 ? 19.614 15.669 10.271 1.00 39.49 ? 48 ARG A NE 1 ATOM 359 C CZ . ARG A 1 48 ? 20.199 16.826 9.989 1.00 39.03 ? 48 ARG A CZ 1 ATOM 360 N NH1 . ARG A 1 48 ? 20.201 17.288 8.748 1.00 38.02 ? 48 ARG A NH1 1 ATOM 361 N NH2 . ARG A 1 48 ? 20.784 17.519 10.954 1.00 40.60 ? 48 ARG A NH2 1 ATOM 362 N N . GLN A 1 49 ? 17.857 9.634 10.405 1.00 39.23 ? 49 GLN A N 1 ATOM 363 C CA . GLN A 1 49 ? 17.229 8.752 9.434 1.00 37.35 ? 49 GLN A CA 1 ATOM 364 C C . GLN A 1 49 ? 15.761 9.089 9.211 1.00 37.47 ? 49 GLN A C 1 ATOM 365 O O . GLN A 1 49 ? 15.065 9.549 10.122 1.00 38.15 ? 49 GLN A O 1 ATOM 366 C CB . GLN A 1 49 ? 17.376 7.310 9.901 1.00 36.85 ? 49 GLN A CB 1 ATOM 367 C CG . GLN A 1 49 ? 18.802 6.823 9.818 1.00 38.01 ? 49 GLN A CG 1 ATOM 368 C CD . GLN A 1 49 ? 19.118 5.746 10.830 1.00 38.08 ? 49 GLN A CD 1 ATOM 369 O OE1 . GLN A 1 49 ? 19.156 6.001 12.034 1.00 37.73 ? 49 GLN A OE1 1 ATOM 370 N NE2 . GLN A 1 49 ? 19.351 4.533 10.347 1.00 37.72 ? 49 GLN A NE2 1 ATOM 371 N N . VAL A 1 50 ? 15.293 8.865 7.990 1.00 35.89 ? 50 VAL A N 1 ATOM 372 C CA . VAL A 1 50 ? 13.911 9.143 7.655 1.00 34.20 ? 50 VAL A CA 1 ATOM 373 C C . VAL A 1 50 ? 13.029 7.970 8.071 1.00 34.47 ? 50 VAL A C 1 ATOM 374 O O . VAL A 1 50 ? 13.317 6.820 7.743 1.00 32.49 ? 50 VAL A O 1 ATOM 375 C CB . VAL A 1 50 ? 13.761 9.407 6.142 1.00 34.56 ? 50 VAL A CB 1 ATOM 376 C CG1 . VAL A 1 50 ? 12.302 9.564 5.776 1.00 33.97 ? 50 VAL A CG1 1 ATOM 377 C CG2 . VAL A 1 50 ? 14.532 10.669 5.760 1.00 34.15 ? 50 VAL A CG2 1 ATOM 378 N N . VAL A 1 51 ? 11.964 8.274 8.813 1.00 34.16 ? 51 VAL A N 1 ATOM 379 C CA . VAL A 1 51 ? 11.023 7.259 9.282 1.00 34.43 ? 51 VAL A CA 1 ATOM 380 C C . VAL A 1 51 ? 9.857 7.166 8.299 1.00 36.06 ? 51 VAL A C 1 ATOM 381 O O . VAL A 1 51 ? 9.315 6.089 8.056 1.00 36.71 ? 51 VAL A O 1 ATOM 382 C CB . VAL A 1 51 ? 10.504 7.596 10.694 1.00 32.51 ? 51 VAL A CB 1 ATOM 383 C CG1 . VAL A 1 51 ? 9.469 6.589 11.123 1.00 28.74 ? 51 VAL A CG1 1 ATOM 384 C CG2 . VAL A 1 51 ? 11.659 7.588 11.680 1.00 29.77 ? 51 VAL A CG2 1 ATOM 385 N N . ILE A 1 52 ? 9.473 8.307 7.738 1.00 37.97 ? 52 ILE A N 1 ATOM 386 C CA . ILE A 1 52 ? 8.412 8.364 6.734 1.00 40.10 ? 52 ILE A CA 1 ATOM 387 C C . ILE A 1 52 ? 8.679 9.604 5.898 1.00 41.76 ? 52 ILE A C 1 ATOM 388 O O . ILE A 1 52 ? 9.425 10.493 6.313 1.00 41.37 ? 52 ILE A O 1 ATOM 389 C CB . ILE A 1 52 ? 6.987 8.504 7.330 1.00 40.06 ? 52 ILE A CB 1 ATOM 390 C CG1 . ILE A 1 52 ? 6.849 9.860 8.012 1.00 40.72 ? 52 ILE A CG1 1 ATOM 391 C CG2 . ILE A 1 52 ? 6.684 7.357 8.286 1.00 38.78 ? 52 ILE A CG2 1 ATOM 392 C CD1 . ILE A 1 52 ? 5.420 10.265 8.225 1.00 43.85 ? 52 ILE A CD1 1 ATOM 393 N N . HIS A 1 53 ? 8.064 9.665 4.726 1.00 43.65 ? 53 HIS A N 1 ATOM 394 C CA . HIS A 1 53 ? 8.245 10.802 3.844 1.00 46.02 ? 53 HIS A CA 1 ATOM 395 C C . HIS A 1 53 ? 7.089 10.837 2.861 1.00 47.68 ? 53 HIS A C 1 ATOM 396 O O . HIS A 1 53 ? 7.055 10.068 1.903 1.00 47.56 ? 53 HIS A O 1 ATOM 397 C CB . HIS A 1 53 ? 9.574 10.670 3.097 1.00 46.97 ? 53 HIS A CB 1 ATOM 398 C CG . HIS A 1 53 ? 10.032 11.941 2.456 1.00 48.17 ? 53 HIS A CG 1 ATOM 399 N ND1 . HIS A 1 53 ? 9.275 12.618 1.525 1.00 49.80 ? 53 HIS A ND1 1 ATOM 400 C CD2 . HIS A 1 53 ? 11.159 12.672 2.629 1.00 49.53 ? 53 HIS A CD2 1 ATOM 401 C CE1 . HIS A 1 53 ? 9.915 13.713 1.153 1.00 49.57 ? 53 HIS A CE1 1 ATOM 402 N NE2 . HIS A 1 53 ? 11.061 13.770 1.808 1.00 48.87 ? 53 HIS A NE2 1 ATOM 403 N N . SER A 1 54 ? 6.132 11.722 3.106 1.00 50.42 ? 54 SER A N 1 ATOM 404 C CA . SER A 1 54 ? 4.974 11.823 2.229 1.00 53.91 ? 54 SER A CA 1 ATOM 405 C C . SER A 1 54 ? 5.383 12.177 0.803 1.00 56.41 ? 54 SER A C 1 ATOM 406 O O . SER A 1 54 ? 4.663 11.864 -0.146 1.00 57.60 ? 54 SER A O 1 ATOM 407 C CB . SER A 1 54 ? 3.972 12.851 2.773 1.00 53.30 ? 54 SER A CB 1 ATOM 408 O OG . SER A 1 54 ? 4.533 14.147 2.865 1.00 55.06 ? 54 SER A OG 1 ATOM 409 N N . GLY A 1 55 ? 6.537 12.827 0.657 1.00 58.32 ? 55 GLY A N 1 ATOM 410 C CA . GLY A 1 55 ? 7.020 13.191 -0.664 1.00 61.53 ? 55 GLY A CA 1 ATOM 411 C C . GLY A 1 55 ? 7.241 11.917 -1.452 1.00 63.49 ? 55 GLY A C 1 ATOM 412 O O . GLY A 1 55 ? 6.462 11.588 -2.342 1.00 64.80 ? 55 GLY A O 1 ATOM 413 N N . ASP A 1 56 ? 8.313 11.202 -1.130 1.00 64.99 ? 56 ASP A N 1 ATOM 414 C CA . ASP A 1 56 ? 8.608 9.932 -1.778 1.00 66.75 ? 56 ASP A CA 1 ATOM 415 C C . ASP A 1 56 ? 9.266 9.051 -0.736 1.00 66.34 ? 56 ASP A C 1 ATOM 416 O O . ASP A 1 56 ? 10.275 9.419 -0.139 1.00 66.61 ? 56 ASP A O 1 ATOM 417 C CB . ASP A 1 56 ? 9.518 10.117 -3.000 1.00 69.32 ? 56 ASP A CB 1 ATOM 418 C CG . ASP A 1 56 ? 10.890 10.632 -2.640 1.00 71.62 ? 56 ASP A CG 1 ATOM 419 O OD1 . ASP A 1 56 ? 11.010 11.301 -1.594 1.00 73.29 ? 56 ASP A OD1 1 ATOM 420 O OD2 . ASP A 1 56 ? 11.844 10.381 -3.414 1.00 72.33 ? 56 ASP A OD2 1 ATOM 421 N N . PRO A 1 57 ? 8.673 7.883 -0.475 1.00 66.12 ? 57 PRO A N 1 ATOM 422 C CA . PRO A 1 57 ? 9.198 6.940 0.510 1.00 65.19 ? 57 PRO A CA 1 ATOM 423 C C . PRO A 1 57 ? 10.538 6.311 0.178 1.00 64.42 ? 57 PRO A C 1 ATOM 424 O O . PRO A 1 57 ? 11.137 5.672 1.039 1.00 64.96 ? 57 PRO A O 1 ATOM 425 C CB . PRO A 1 57 ? 8.084 5.908 0.627 1.00 66.42 ? 57 PRO A CB 1 ATOM 426 C CG . PRO A 1 57 ? 7.449 5.944 -0.728 1.00 67.01 ? 57 PRO A CG 1 ATOM 427 C CD . PRO A 1 57 ? 7.384 7.416 -1.011 1.00 66.69 ? 57 PRO A CD 1 ATOM 428 N N . LYS A 1 58 ? 11.025 6.484 -1.050 1.00 63.70 ? 58 LYS A N 1 ATOM 429 C CA . LYS A 1 58 ? 12.317 5.895 -1.400 1.00 62.75 ? 58 LYS A CA 1 ATOM 430 C C . LYS A 1 58 ? 13.408 6.538 -0.550 1.00 62.09 ? 58 LYS A C 1 ATOM 431 O O . LYS A 1 58 ? 14.542 6.057 -0.505 1.00 62.46 ? 58 LYS A O 1 ATOM 432 C CB . LYS A 1 58 ? 12.637 6.069 -2.894 1.00 62.39 ? 58 LYS A CB 1 ATOM 433 C CG . LYS A 1 58 ? 13.123 7.446 -3.305 1.00 64.78 ? 58 LYS A CG 1 ATOM 434 C CD . LYS A 1 58 ? 13.692 7.431 -4.721 1.00 64.65 ? 58 LYS A CD 1 ATOM 435 C CE . LYS A 1 58 ? 14.120 8.831 -5.158 1.00 66.85 ? 58 LYS A CE 1 ATOM 436 N NZ . LYS A 1 58 ? 15.149 9.436 -4.253 1.00 66.70 ? 58 LYS A NZ 1 ATOM 437 N N . LEU A 1 59 ? 13.047 7.622 0.133 1.00 61.48 ? 59 LEU A N 1 ATOM 438 C CA . LEU A 1 59 ? 13.971 8.346 0.998 1.00 60.52 ? 59 LEU A CA 1 ATOM 439 C C . LEU A 1 59 ? 13.935 7.801 2.421 1.00 59.15 ? 59 LEU A C 1 ATOM 440 O O . LEU A 1 59 ? 14.739 8.205 3.267 1.00 58.05 ? 59 LEU A O 1 ATOM 441 C CB . LEU A 1 59 ? 13.627 9.836 1.012 1.00 61.88 ? 59 LEU A CB 1 ATOM 442 C CG . LEU A 1 59 ? 13.705 10.565 -0.333 1.00 63.61 ? 59 LEU A CG 1 ATOM 443 C CD1 . LEU A 1 59 ? 13.453 12.045 -0.105 1.00 63.28 ? 59 LEU A CD1 1 ATOM 444 C CD2 . LEU A 1 59 ? 15.073 10.346 -0.981 1.00 64.27 ? 59 LEU A CD2 1 ATOM 445 N N . VAL A 1 60 ? 12.998 6.886 2.675 1.00 57.70 ? 60 VAL A N 1 ATOM 446 C CA . VAL A 1 60 ? 12.848 6.267 3.989 1.00 56.13 ? 60 VAL A CA 1 ATOM 447 C C . VAL A 1 60 ? 13.997 5.296 4.194 1.00 55.32 ? 60 VAL A C 1 ATOM 448 O O . VAL A 1 60 ? 14.351 4.546 3.295 1.00 53.11 ? 60 VAL A O 1 ATOM 449 C CB . VAL A 1 60 ? 11.501 5.492 4.112 1.00 55.74 ? 60 VAL A CB 1 ATOM 450 C CG1 . VAL A 1 60 ? 11.391 4.830 5.481 1.00 53.55 ? 60 VAL A CG1 1 ATOM 451 C CG2 . VAL A 1 60 ? 10.331 6.440 3.901 1.00 54.56 ? 60 VAL A CG2 1 ATOM 452 N N . ASP A 1 61 ? 14.583 5.321 5.382 1.00 57.16 ? 61 ASP A N 1 ATOM 453 C CA . ASP A 1 61 ? 15.695 4.439 5.695 1.00 59.75 ? 61 ASP A CA 1 ATOM 454 C C . ASP A 1 61 ? 15.216 2.999 5.827 1.00 60.86 ? 61 ASP A C 1 ATOM 455 O O . ASP A 1 61 ? 14.152 2.727 6.388 1.00 62.33 ? 61 ASP A O 1 ATOM 456 C CB . ASP A 1 61 ? 16.373 4.882 6.996 1.00 62.00 ? 61 ASP A CB 1 ATOM 457 C CG . ASP A 1 61 ? 17.661 4.119 7.283 1.00 63.40 ? 61 ASP A CG 1 ATOM 458 O OD1 . ASP A 1 61 ? 17.609 2.871 7.379 1.00 64.62 ? 61 ASP A OD1 1 ATOM 459 O OD2 . ASP A 1 61 ? 18.722 4.771 7.420 1.00 62.97 ? 61 ASP A OD2 1 ATOM 460 N N . LYS A 1 62 ? 16.020 2.082 5.305 1.00 60.14 ? 62 LYS A N 1 ATOM 461 C CA . LYS A 1 62 ? 15.713 0.665 5.348 1.00 58.84 ? 62 LYS A CA 1 ATOM 462 C C . LYS A 1 62 ? 15.351 0.158 6.738 1.00 56.41 ? 62 LYS A C 1 ATOM 463 O O . LYS A 1 62 ? 14.655 -0.840 6.886 1.00 55.09 ? 62 LYS A O 1 ATOM 464 C CB . LYS A 1 62 ? 16.903 -0.120 4.794 1.00 62.98 ? 62 LYS A CB 1 ATOM 465 C CG . LYS A 1 62 ? 16.839 -0.291 3.291 1.00 65.90 ? 62 LYS A CG 1 ATOM 466 C CD . LYS A 1 62 ? 15.594 -1.094 2.950 1.00 68.71 ? 62 LYS A CD 1 ATOM 467 C CE . LYS A 1 62 ? 14.934 -0.614 1.678 1.00 70.13 ? 62 LYS A CE 1 ATOM 468 N NZ . LYS A 1 62 ? 13.608 -1.278 1.509 1.00 72.18 ? 62 LYS A NZ 1 ATOM 469 N N . ARG A 1 63 ? 15.828 0.858 7.753 1.00 54.26 ? 63 ARG A N 1 ATOM 470 C CA . ARG A 1 63 ? 15.569 0.483 9.132 1.00 53.06 ? 63 ARG A CA 1 ATOM 471 C C . ARG A 1 63 ? 14.094 0.532 9.501 1.00 52.42 ? 63 ARG A C 1 ATOM 472 O O . ARG A 1 63 ? 13.599 -0.323 10.238 1.00 51.81 ? 63 ARG A O 1 ATOM 473 C CB . ARG A 1 63 ? 16.353 1.416 10.047 1.00 52.44 ? 63 ARG A CB 1 ATOM 474 C CG . ARG A 1 63 ? 16.149 1.189 11.527 1.00 51.97 ? 63 ARG A CG 1 ATOM 475 C CD . ARG A 1 63 ? 17.022 2.157 12.316 1.00 51.07 ? 63 ARG A CD 1 ATOM 476 N NE . ARG A 1 63 ? 17.018 1.875 13.746 1.00 51.35 ? 63 ARG A NE 1 ATOM 477 C CZ . ARG A 1 63 ? 17.890 2.384 14.608 1.00 50.82 ? 63 ARG A CZ 1 ATOM 478 N NH1 . ARG A 1 63 ? 18.838 3.206 14.184 1.00 49.59 ? 63 ARG A NH1 1 ATOM 479 N NH2 . ARG A 1 63 ? 17.825 2.059 15.892 1.00 51.41 ? 63 ARG A NH2 1 ATOM 480 N N . PHE A 1 64 ? 13.399 1.538 8.975 1.00 52.89 ? 64 PHE A N 1 ATOM 481 C CA . PHE A 1 64 ? 11.977 1.753 9.260 1.00 52.80 ? 64 PHE A CA 1 ATOM 482 C C . PHE A 1 64 ? 11.010 1.318 8.155 1.00 52.29 ? 64 PHE A C 1 ATOM 483 O O . PHE A 1 64 ? 9.798 1.397 8.324 1.00 52.57 ? 64 PHE A O 1 ATOM 484 C CB . PHE A 1 64 ? 11.734 3.240 9.593 1.00 50.79 ? 64 PHE A CB 1 ATOM 485 C CG . PHE A 1 64 ? 12.574 3.746 10.730 1.00 47.97 ? 64 PHE A CG 1 ATOM 486 C CD1 . PHE A 1 64 ? 12.427 3.219 12.008 1.00 46.59 ? 64 PHE A CD1 1 ATOM 487 C CD2 . PHE A 1 64 ? 13.545 4.715 10.514 1.00 48.18 ? 64 PHE A CD2 1 ATOM 488 C CE1 . PHE A 1 64 ? 13.236 3.646 13.056 1.00 46.92 ? 64 PHE A CE1 1 ATOM 489 C CE2 . PHE A 1 64 ? 14.362 5.150 11.557 1.00 47.65 ? 64 PHE A CE2 1 ATOM 490 C CZ . PHE A 1 64 ? 14.207 4.612 12.831 1.00 46.84 ? 64 PHE A CZ 1 ATOM 491 N N . ARG A 1 65 ? 11.544 0.870 7.026 1.00 52.79 ? 65 ARG A N 1 ATOM 492 C CA . ARG A 1 65 ? 10.712 0.432 5.910 1.00 53.19 ? 65 ARG A CA 1 ATOM 493 C C . ARG A 1 65 ? 9.598 -0.519 6.371 1.00 51.65 ? 65 ARG A C 1 ATOM 494 O O . ARG A 1 65 ? 9.860 -1.511 7.058 1.00 51.21 ? 65 ARG A O 1 ATOM 495 C CB . ARG A 1 65 ? 11.589 -0.258 4.860 1.00 56.95 ? 65 ARG A CB 1 ATOM 496 C CG . ARG A 1 65 ? 11.023 -0.220 3.458 1.00 60.70 ? 65 ARG A CG 1 ATOM 497 C CD . ARG A 1 65 ? 10.851 1.218 2.998 1.00 64.85 ? 65 ARG A CD 1 ATOM 498 N NE . ARG A 1 65 ? 12.125 1.916 2.836 1.00 69.31 ? 65 ARG A NE 1 ATOM 499 C CZ . ARG A 1 65 ? 12.944 1.753 1.801 1.00 71.53 ? 65 ARG A CZ 1 ATOM 500 N NH1 . ARG A 1 65 ? 14.086 2.428 1.735 1.00 73.43 ? 65 ARG A NH1 1 ATOM 501 N NH2 . ARG A 1 65 ? 12.616 0.921 0.823 1.00 73.54 ? 65 ARG A NH2 1 ATOM 502 N N . GLY A 1 66 ? 8.360 -0.200 5.999 1.00 49.44 ? 66 GLY A N 1 ATOM 503 C CA . GLY A 1 66 ? 7.222 -1.028 6.365 1.00 46.54 ? 66 GLY A CA 1 ATOM 504 C C . GLY A 1 66 ? 7.020 -1.244 7.853 1.00 45.62 ? 66 GLY A C 1 ATOM 505 O O . GLY A 1 66 ? 6.184 -2.047 8.260 1.00 48.56 ? 66 GLY A O 1 ATOM 506 N N . ARG A 1 67 ? 7.777 -0.532 8.676 1.00 44.04 ? 67 ARG A N 1 ATOM 507 C CA . ARG A 1 67 ? 7.664 -0.668 10.123 1.00 41.02 ? 67 ARG A CA 1 ATOM 508 C C . ARG A 1 67 ? 7.125 0.621 10.733 1.00 40.15 ? 67 ARG A C 1 ATOM 509 O O . ARG A 1 67 ? 6.918 0.711 11.944 1.00 36.90 ? 67 ARG A O 1 ATOM 510 C CB . ARG A 1 67 ? 9.030 -0.983 10.721 1.00 41.22 ? 67 ARG A CB 1 ATOM 511 C CG . ARG A 1 67 ? 9.724 -2.157 10.061 1.00 43.10 ? 67 ARG A CG 1 ATOM 512 C CD . ARG A 1 67 ? 11.024 -2.470 10.767 1.00 44.23 ? 67 ARG A CD 1 ATOM 513 N NE . ARG A 1 67 ? 10.811 -2.561 12.204 1.00 42.54 ? 67 ARG A NE 1 ATOM 514 C CZ . ARG A 1 67 ? 11.291 -1.693 13.082 1.00 43.56 ? 67 ARG A CZ 1 ATOM 515 N NH1 . ARG A 1 67 ? 12.021 -0.667 12.668 1.00 42.22 ? 67 ARG A NH1 1 ATOM 516 N NH2 . ARG A 1 67 ? 11.023 -1.844 14.372 1.00 46.83 ? 67 ARG A NH2 1 ATOM 517 N N . ALA A 1 68 ? 6.901 1.617 9.882 1.00 39.56 ? 68 ALA A N 1 ATOM 518 C CA . ALA A 1 68 ? 6.392 2.903 10.333 1.00 41.41 ? 68 ALA A CA 1 ATOM 519 C C . ALA A 1 68 ? 5.339 3.369 9.353 1.00 41.78 ? 68 ALA A C 1 ATOM 520 O O . ALA A 1 68 ? 5.368 2.987 8.184 1.00 41.15 ? 68 ALA A O 1 ATOM 521 C CB . ALA A 1 68 ? 7.517 3.917 10.412 1.00 41.52 ? 68 ALA A CB 1 ATOM 522 N N . GLU A 1 69 ? 4.415 4.197 9.826 1.00 43.00 ? 69 GLU A N 1 ATOM 523 C CA . GLU A 1 69 ? 3.347 4.682 8.967 1.00 44.52 ? 69 GLU A CA 1 ATOM 524 C C . GLU A 1 69 ? 2.798 5.994 9.484 1.00 44.40 ? 69 GLU A C 1 ATOM 525 O O . GLU A 1 69 ? 2.737 6.216 10.691 1.00 44.05 ? 69 GLU A O 1 ATOM 526 C CB . GLU A 1 69 ? 2.232 3.638 8.915 1.00 48.01 ? 69 GLU A CB 1 ATOM 527 C CG . GLU A 1 69 ? 1.095 3.915 7.937 1.00 52.11 ? 69 GLU A CG 1 ATOM 528 C CD . GLU A 1 69 ? 0.151 2.714 7.798 1.00 55.52 ? 69 GLU A CD 1 ATOM 529 O OE1 . GLU A 1 69 ? 0.590 1.645 7.305 1.00 57.73 ? 69 GLU A OE1 1 ATOM 530 O OE2 . GLU A 1 69 ? -1.029 2.836 8.188 1.00 56.14 ? 69 GLU A OE2 1 ATOM 531 N N . LEU A 1 70 ? 2.415 6.871 8.564 1.00 46.02 ? 70 LEU A N 1 ATOM 532 C CA . LEU A 1 70 ? 1.846 8.160 8.933 1.00 47.25 ? 70 LEU A CA 1 ATOM 533 C C . LEU A 1 70 ? 0.324 8.028 9.046 1.00 49.21 ? 70 LEU A C 1 ATOM 534 O O . LEU A 1 70 ? -0.372 7.776 8.059 1.00 47.39 ? 70 LEU A O 1 ATOM 535 C CB . LEU A 1 70 ? 2.198 9.221 7.888 1.00 46.82 ? 70 LEU A CB 1 ATOM 536 C CG . LEU A 1 70 ? 1.644 10.638 8.102 1.00 46.87 ? 70 LEU A CG 1 ATOM 537 C CD1 . LEU A 1 70 ? 2.254 11.263 9.354 1.00 46.06 ? 70 LEU A CD1 1 ATOM 538 C CD2 . LEU A 1 70 ? 1.953 11.494 6.878 1.00 44.61 ? 70 LEU A CD2 1 ATOM 539 N N . MET A 1 71 ? -0.175 8.186 10.266 1.00 50.88 ? 71 MET A N 1 ATOM 540 C CA . MET A 1 71 ? -1.598 8.108 10.543 1.00 53.27 ? 71 MET A CA 1 ATOM 541 C C . MET A 1 71 ? -2.132 9.532 10.692 1.00 55.78 ? 71 MET A C 1 ATOM 542 O O . MET A 1 71 ? -2.551 9.933 11.775 1.00 56.90 ? 71 MET A O 1 ATOM 543 C CB . MET A 1 71 ? -1.831 7.335 11.842 1.00 53.38 ? 71 MET A CB 1 ATOM 544 C CG . MET A 1 71 ? -1.483 5.856 11.801 1.00 51.86 ? 71 MET A CG 1 ATOM 545 S SD . MET A 1 71 ? -2.651 4.899 10.814 1.00 52.75 ? 71 MET A SD 1 ATOM 546 C CE . MET A 1 71 ? -4.204 5.179 11.734 1.00 50.54 ? 71 MET A CE 1 ATOM 547 N N . GLY A 1 72 ? -2.117 10.301 9.610 1.00 57.75 ? 72 GLY A N 1 ATOM 548 C CA . GLY A 1 72 ? -2.592 11.669 9.702 1.00 61.26 ? 72 GLY A CA 1 ATOM 549 C C . GLY A 1 72 ? -3.457 12.182 8.565 1.00 63.81 ? 72 GLY A C 1 ATOM 550 O O . GLY A 1 72 ? -3.732 11.472 7.597 1.00 63.39 ? 72 GLY A O 1 ATOM 551 N N . ASN A 1 73 ? -3.897 13.430 8.701 1.00 66.06 ? 73 ASN A N 1 ATOM 552 C CA . ASN A 1 73 ? -4.724 14.078 7.696 1.00 68.30 ? 73 ASN A CA 1 ATOM 553 C C . ASN A 1 73 ? -4.260 15.526 7.602 1.00 69.13 ? 73 ASN A C 1 ATOM 554 O O . ASN A 1 73 ? -4.529 16.329 8.493 1.00 69.74 ? 73 ASN A O 1 ATOM 555 C CB . ASN A 1 73 ? -6.202 14.017 8.099 1.00 69.24 ? 73 ASN A CB 1 ATOM 556 C CG . ASN A 1 73 ? -7.132 14.561 7.020 1.00 71.41 ? 73 ASN A CG 1 ATOM 557 O OD1 . ASN A 1 73 ? -8.351 14.566 7.185 1.00 71.93 ? 73 ASN A OD1 1 ATOM 558 N ND2 . ASN A 1 73 ? -6.559 15.022 5.913 1.00 72.25 ? 73 ASN A ND2 1 ATOM 559 N N . MET A 1 74 ? -3.545 15.839 6.525 1.00 69.96 ? 74 MET A N 1 ATOM 560 C CA . MET A 1 74 ? -3.029 17.184 6.286 1.00 71.60 ? 74 MET A CA 1 ATOM 561 C C . MET A 1 74 ? -4.136 18.219 6.387 1.00 71.59 ? 74 MET A C 1 ATOM 562 O O . MET A 1 74 ? -3.906 19.361 6.790 1.00 71.50 ? 74 MET A O 1 ATOM 563 C CB . MET A 1 74 ? -2.396 17.265 4.891 1.00 73.85 ? 74 MET A CB 1 ATOM 564 C CG . MET A 1 74 ? -3.346 16.892 3.746 1.00 76.15 ? 74 MET A CG 1 ATOM 565 S SD . MET A 1 74 ? -2.566 16.887 2.099 1.00 79.17 ? 74 MET A SD 1 ATOM 566 C CE . MET A 1 74 ? -1.848 15.207 2.023 1.00 76.72 ? 74 MET A CE 1 ATOM 567 N N . ASP A 1 75 ? -5.340 17.801 6.012 1.00 70.99 ? 75 ASP A N 1 ATOM 568 C CA . ASP A 1 75 ? -6.502 18.668 6.030 1.00 69.37 ? 75 ASP A CA 1 ATOM 569 C C . ASP A 1 75 ? -7.018 18.936 7.426 1.00 67.14 ? 75 ASP A C 1 ATOM 570 O O . ASP A 1 75 ? -7.929 19.743 7.618 1.00 68.60 ? 75 ASP A O 1 ATOM 571 C CB . ASP A 1 75 ? -7.587 18.060 5.158 1.00 72.26 ? 75 ASP A CB 1 ATOM 572 C CG . ASP A 1 75 ? -7.210 18.082 3.700 1.00 74.12 ? 75 ASP A CG 1 ATOM 573 O OD1 . ASP A 1 75 ? -7.466 19.114 3.044 1.00 75.35 ? 75 ASP A OD1 1 ATOM 574 O OD2 . ASP A 1 75 ? -6.633 17.082 3.220 1.00 75.93 ? 75 ASP A OD2 1 ATOM 575 N N . HIS A 1 76 ? -6.441 18.247 8.401 1.00 62.45 ? 76 HIS A N 1 ATOM 576 C CA . HIS A 1 76 ? -6.813 18.451 9.792 1.00 58.34 ? 76 HIS A CA 1 ATOM 577 C C . HIS A 1 76 ? -5.554 18.833 10.548 1.00 55.02 ? 76 HIS A C 1 ATOM 578 O O . HIS A 1 76 ? -5.607 19.196 11.723 1.00 55.24 ? 76 HIS A O 1 ATOM 579 C CB . HIS A 1 76 ? -7.423 17.185 10.386 1.00 57.66 ? 76 HIS A CB 1 ATOM 580 C CG . HIS A 1 76 ? -8.769 16.856 9.831 1.00 57.57 ? 76 HIS A CG 1 ATOM 581 N ND1 . HIS A 1 76 ? -9.501 15.767 10.251 1.00 57.70 ? 76 HIS A ND1 1 ATOM 582 C CD2 . HIS A 1 76 ? -9.512 17.469 8.881 1.00 56.82 ? 76 HIS A CD2 1 ATOM 583 C CE1 . HIS A 1 76 ? -10.637 15.722 9.581 1.00 56.42 ? 76 HIS A CE1 1 ATOM 584 N NE2 . HIS A 1 76 ? -10.668 16.743 8.743 1.00 56.88 ? 76 HIS A NE2 1 ATOM 585 N N . LYS A 1 77 ? -4.424 18.758 9.845 1.00 50.52 ? 77 LYS A N 1 ATOM 586 C CA . LYS A 1 77 ? -3.119 19.078 10.402 1.00 44.91 ? 77 LYS A CA 1 ATOM 587 C C . LYS A 1 77 ? -2.698 18.026 11.427 1.00 41.72 ? 77 LYS A C 1 ATOM 588 O O . LYS A 1 77 ? -2.145 18.348 12.480 1.00 39.19 ? 77 LYS A O 1 ATOM 589 C CB . LYS A 1 77 ? -3.147 20.475 11.028 1.00 45.90 ? 77 LYS A CB 1 ATOM 590 C CG . LYS A 1 77 ? -3.379 21.577 10.005 1.00 44.98 ? 77 LYS A CG 1 ATOM 591 C CD . LYS A 1 77 ? -3.280 22.955 10.621 1.00 46.13 ? 77 LYS A CD 1 ATOM 592 C CE . LYS A 1 77 ? -3.421 24.047 9.564 1.00 48.17 ? 77 LYS A CE 1 ATOM 593 N NZ . LYS A 1 77 ? -4.745 24.023 8.850 1.00 48.31 ? 77 LYS A NZ 1 ATOM 594 N N . VAL A 1 78 ? -2.969 16.766 11.090 1.00 38.35 ? 78 VAL A N 1 ATOM 595 C CA . VAL A 1 78 ? -2.646 15.618 11.934 1.00 35.51 ? 78 VAL A CA 1 ATOM 596 C C . VAL A 1 78 ? -1.388 14.911 11.387 1.00 33.79 ? 78 VAL A C 1 ATOM 597 O O . VAL A 1 78 ? -1.301 14.636 10.194 1.00 33.45 ? 78 VAL A O 1 ATOM 598 C CB . VAL A 1 78 ? -3.857 14.646 11.971 1.00 34.75 ? 78 VAL A CB 1 ATOM 599 C CG1 . VAL A 1 78 ? -3.536 13.409 12.795 1.00 32.22 ? 78 VAL A CG1 1 ATOM 600 C CG2 . VAL A 1 78 ? -5.062 15.367 12.547 1.00 32.42 ? 78 VAL A CG2 1 ATOM 601 N N . CYS A 1 79 ? -0.422 14.626 12.263 1.00 31.81 ? 79 CYS A N 1 ATOM 602 C CA . CYS A 1 79 ? 0.842 13.993 11.863 1.00 30.20 ? 79 CYS A CA 1 ATOM 603 C C . CYS A 1 79 ? 1.206 12.768 12.671 1.00 29.78 ? 79 CYS A C 1 ATOM 604 O O . CYS A 1 79 ? 2.368 12.407 12.752 1.00 30.52 ? 79 CYS A O 1 ATOM 605 C CB . CYS A 1 79 ? 1.991 14.998 11.972 1.00 28.93 ? 79 CYS A CB 1 ATOM 606 S SG . CYS A 1 79 ? 1.789 16.123 13.390 1.00 31.63 ? 79 CYS A SG 1 ATOM 607 N N . ASN A 1 80 ? 0.211 12.124 13.263 1.00 29.70 ? 80 ASN A N 1 ATOM 608 C CA . ASN A 1 80 ? 0.438 10.930 14.066 1.00 27.73 ? 80 ASN A CA 1 ATOM 609 C C . ASN A 1 80 ? 1.373 9.930 13.413 1.00 27.11 ? 80 ASN A C 1 ATOM 610 O O . ASN A 1 80 ? 1.228 9.607 12.232 1.00 26.17 ? 80 ASN A O 1 ATOM 611 C CB . ASN A 1 80 ? -0.893 10.248 14.360 1.00 30.84 ? 80 ASN A CB 1 ATOM 612 C CG . ASN A 1 80 ? -1.754 11.047 15.308 1.00 33.28 ? 80 ASN A CG 1 ATOM 613 O OD1 . ASN A 1 80 ? -1.394 12.153 15.720 1.00 33.66 ? 80 ASN A OD1 1 ATOM 614 N ND2 . ASN A 1 80 ? -2.900 10.489 15.665 1.00 32.68 ? 80 ASN A ND2 1 ATOM 615 N N . LEU A 1 81 ? 2.331 9.440 14.191 1.00 25.56 ? 81 LEU A N 1 ATOM 616 C CA . LEU A 1 81 ? 3.284 8.455 13.699 1.00 22.65 ? 81 LEU A CA 1 ATOM 617 C C . LEU A 1 81 ? 2.995 7.075 14.300 1.00 24.06 ? 81 LEU A C 1 ATOM 618 O O . LEU A 1 81 ? 2.951 6.907 15.528 1.00 24.19 ? 81 LEU A O 1 ATOM 619 C CB . LEU A 1 81 ? 4.704 8.879 14.059 1.00 18.65 ? 81 LEU A CB 1 ATOM 620 C CG . LEU A 1 81 ? 5.812 7.887 13.691 1.00 19.09 ? 81 LEU A CG 1 ATOM 621 C CD1 . LEU A 1 81 ? 5.725 7.529 12.212 1.00 15.30 ? 81 LEU A CD1 1 ATOM 622 C CD2 . LEU A 1 81 ? 7.167 8.494 14.007 1.00 17.10 ? 81 LEU A CD2 1 ATOM 623 N N . LEU A 1 82 ? 2.771 6.088 13.441 1.00 23.78 ? 82 LEU A N 1 ATOM 624 C CA . LEU A 1 82 ? 2.524 4.740 13.928 1.00 24.36 ? 82 LEU A CA 1 ATOM 625 C C . LEU A 1 82 ? 3.775 3.886 13.742 1.00 25.59 ? 82 LEU A C 1 ATOM 626 O O . LEU A 1 82 ? 4.362 3.829 12.654 1.00 23.30 ? 82 LEU A O 1 ATOM 627 C CB . LEU A 1 82 ? 1.359 4.095 13.189 1.00 25.61 ? 82 LEU A CB 1 ATOM 628 C CG . LEU A 1 82 ? 1.034 2.643 13.566 1.00 27.52 ? 82 LEU A CG 1 ATOM 629 C CD1 . LEU A 1 82 ? 0.774 2.520 15.053 1.00 26.90 ? 82 LEU A CD1 1 ATOM 630 C CD2 . LEU A 1 82 ? -0.179 2.174 12.780 1.00 28.00 ? 82 LEU A CD2 1 ATOM 631 N N . LEU A 1 83 ? 4.193 3.247 14.823 1.00 27.86 ? 83 LEU A N 1 ATOM 632 C CA . LEU A 1 83 ? 5.357 2.383 14.787 1.00 30.82 ? 83 LEU A CA 1 ATOM 633 C C . LEU A 1 83 ? 4.842 0.956 14.889 1.00 33.02 ? 83 LEU A C 1 ATOM 634 O O . LEU A 1 83 ? 4.178 0.599 15.864 1.00 33.98 ? 83 LEU A O 1 ATOM 635 C CB . LEU A 1 83 ? 6.295 2.706 15.956 1.00 30.09 ? 83 LEU A CB 1 ATOM 636 C CG . LEU A 1 83 ? 6.832 4.144 15.956 1.00 31.70 ? 83 LEU A CG 1 ATOM 637 C CD1 . LEU A 1 83 ? 7.536 4.445 17.264 1.00 29.89 ? 83 LEU A CD1 1 ATOM 638 C CD2 . LEU A 1 83 ? 7.773 4.346 14.775 1.00 29.34 ? 83 LEU A CD2 1 ATOM 639 N N . LYS A 1 84 ? 5.129 0.163 13.861 1.00 34.91 ? 84 LYS A N 1 ATOM 640 C CA . LYS A 1 84 ? 4.714 -1.225 13.808 1.00 37.70 ? 84 LYS A CA 1 ATOM 641 C C . LYS A 1 84 ? 5.854 -2.111 14.295 1.00 40.30 ? 84 LYS A C 1 ATOM 642 O O . LYS A 1 84 ? 7.029 -1.836 14.054 1.00 40.69 ? 84 LYS A O 1 ATOM 643 C CB . LYS A 1 84 ? 4.379 -1.624 12.375 1.00 38.20 ? 84 LYS A CB 1 ATOM 644 C CG . LYS A 1 84 ? 3.567 -0.625 11.587 1.00 38.66 ? 84 LYS A CG 1 ATOM 645 C CD . LYS A 1 84 ? 3.502 -1.087 10.141 1.00 39.71 ? 84 LYS A CD 1 ATOM 646 C CE . LYS A 1 84 ? 2.633 -0.192 9.285 1.00 41.11 ? 84 LYS A CE 1 ATOM 647 N NZ . LYS A 1 84 ? 2.744 -0.585 7.851 1.00 41.41 ? 84 LYS A NZ 1 ATOM 648 N N . ASP A 1 85 ? 5.502 -3.192 14.970 1.00 43.04 ? 85 ASP A N 1 ATOM 649 C CA . ASP A 1 85 ? 6.507 -4.119 15.463 1.00 44.15 ? 85 ASP A CA 1 ATOM 650 C C . ASP A 1 85 ? 7.677 -3.439 16.158 1.00 42.30 ? 85 ASP A C 1 ATOM 651 O O . ASP A 1 85 ? 8.782 -3.364 15.621 1.00 40.91 ? 85 ASP A O 1 ATOM 652 C CB . ASP A 1 85 ? 7.036 -4.977 14.315 1.00 46.65 ? 85 ASP A CB 1 ATOM 653 C CG . ASP A 1 85 ? 8.023 -6.015 14.784 1.00 48.01 ? 85 ASP A CG 1 ATOM 654 O OD1 . ASP A 1 85 ? 7.649 -6.844 15.635 1.00 47.61 ? 85 ASP A OD1 1 ATOM 655 O OD2 . ASP A 1 85 ? 9.174 -5.995 14.307 1.00 52.88 ? 85 ASP A OD2 1 ATOM 656 N N . LEU A 1 86 ? 7.419 -2.947 17.361 1.00 41.92 ? 86 LEU A N 1 ATOM 657 C CA . LEU A 1 86 ? 8.445 -2.300 18.154 1.00 43.11 ? 86 LEU A CA 1 ATOM 658 C C . LEU A 1 86 ? 9.574 -3.280 18.451 1.00 44.46 ? 86 LEU A C 1 ATOM 659 O O . LEU A 1 86 ? 9.369 -4.499 18.493 1.00 46.10 ? 86 LEU A O 1 ATOM 660 C CB . LEU A 1 86 ? 7.872 -1.825 19.488 1.00 42.62 ? 86 LEU A CB 1 ATOM 661 C CG . LEU A 1 86 ? 6.957 -0.612 19.552 1.00 41.55 ? 86 LEU A CG 1 ATOM 662 C CD1 . LEU A 1 86 ? 6.478 -0.436 20.974 1.00 41.14 ? 86 LEU A CD1 1 ATOM 663 C CD2 . LEU A 1 86 ? 7.706 0.624 19.100 1.00 42.19 ? 86 LEU A CD2 1 ATOM 664 N N . LYS A 1 87 ? 10.761 -2.724 18.666 1.00 44.68 ? 87 LYS A N 1 ATOM 665 C CA . LYS A 1 87 ? 11.963 -3.474 19.005 1.00 44.98 ? 87 LYS A CA 1 ATOM 666 C C . LYS A 1 87 ? 12.743 -2.524 19.897 1.00 45.19 ? 87 LYS A C 1 ATOM 667 O O . LYS A 1 87 ? 12.505 -1.321 19.881 1.00 45.66 ? 87 LYS A O 1 ATOM 668 C CB . LYS A 1 87 ? 12.794 -3.778 17.762 1.00 46.26 ? 87 LYS A CB 1 ATOM 669 C CG . LYS A 1 87 ? 12.136 -4.694 16.749 1.00 48.54 ? 87 LYS A CG 1 ATOM 670 C CD . LYS A 1 87 ? 12.950 -4.719 15.462 1.00 50.12 ? 87 LYS A CD 1 ATOM 671 C CE . LYS A 1 87 ? 12.303 -5.580 14.383 1.00 51.26 ? 87 LYS A CE 1 ATOM 672 N NZ . LYS A 1 87 ? 12.307 -7.036 14.705 1.00 49.74 ? 87 LYS A NZ 1 ATOM 673 N N . PRO A 1 88 ? 13.675 -3.046 20.696 1.00 45.65 ? 88 PRO A N 1 ATOM 674 C CA . PRO A 1 88 ? 14.451 -2.162 21.569 1.00 45.70 ? 88 PRO A CA 1 ATOM 675 C C . PRO A 1 88 ? 15.203 -1.088 20.790 1.00 46.26 ? 88 PRO A C 1 ATOM 676 O O . PRO A 1 88 ? 15.320 0.052 21.243 1.00 45.91 ? 88 PRO A O 1 ATOM 677 C CB . PRO A 1 88 ? 15.394 -3.126 22.275 1.00 45.38 ? 88 PRO A CB 1 ATOM 678 C CG . PRO A 1 88 ? 14.569 -4.369 22.371 1.00 45.37 ? 88 PRO A CG 1 ATOM 679 C CD . PRO A 1 88 ? 13.946 -4.459 21.002 1.00 44.56 ? 88 PRO A CD 1 ATOM 680 N N . GLU A 1 89 ? 15.703 -1.458 19.614 1.00 47.43 ? 89 GLU A N 1 ATOM 681 C CA . GLU A 1 89 ? 16.470 -0.534 18.778 1.00 49.85 ? 89 GLU A CA 1 ATOM 682 C C . GLU A 1 89 ? 15.681 0.713 18.402 1.00 49.33 ? 89 GLU A C 1 ATOM 683 O O . GLU A 1 89 ? 16.256 1.731 18.018 1.00 49.54 ? 89 GLU A O 1 ATOM 684 C CB . GLU A 1 89 ? 16.937 -1.225 17.486 1.00 53.92 ? 89 GLU A CB 1 ATOM 685 C CG . GLU A 1 89 ? 17.777 -2.484 17.685 1.00 57.48 ? 89 GLU A CG 1 ATOM 686 C CD . GLU A 1 89 ? 16.935 -3.715 17.994 1.00 59.93 ? 89 GLU A CD 1 ATOM 687 O OE1 . GLU A 1 89 ? 16.225 -4.199 17.082 1.00 59.28 ? 89 GLU A OE1 1 ATOM 688 O OE2 . GLU A 1 89 ? 16.983 -4.192 19.152 1.00 60.94 ? 89 GLU A OE2 1 ATOM 689 N N . ASP A 1 90 ? 14.362 0.625 18.511 1.00 46.96 ? 90 ASP A N 1 ATOM 690 C CA . ASP A 1 90 ? 13.497 1.734 18.168 1.00 44.59 ? 90 ASP A CA 1 ATOM 691 C C . ASP A 1 90 ? 13.528 2.864 19.200 1.00 43.08 ? 90 ASP A C 1 ATOM 692 O O . ASP A 1 90 ? 12.982 3.943 18.961 1.00 42.10 ? 90 ASP A O 1 ATOM 693 C CB . ASP A 1 90 ? 12.070 1.216 17.981 1.00 46.75 ? 90 ASP A CB 1 ATOM 694 C CG . ASP A 1 90 ? 11.979 0.143 16.908 1.00 47.21 ? 90 ASP A CG 1 ATOM 695 O OD1 . ASP A 1 90 ? 12.508 0.369 15.801 1.00 47.94 ? 90 ASP A OD1 1 ATOM 696 O OD2 . ASP A 1 90 ? 11.377 -0.923 17.161 1.00 49.00 ? 90 ASP A OD2 1 ATOM 697 N N . SER A 1 91 ? 14.155 2.615 20.347 1.00 40.82 ? 91 SER A N 1 ATOM 698 C CA . SER A 1 91 ? 14.255 3.633 21.390 1.00 39.24 ? 91 SER A CA 1 ATOM 699 C C . SER A 1 91 ? 15.052 4.808 20.847 1.00 36.95 ? 91 SER A C 1 ATOM 700 O O . SER A 1 91 ? 15.922 4.626 20.005 1.00 36.40 ? 91 SER A O 1 ATOM 701 C CB . SER A 1 91 ? 14.944 3.066 22.635 1.00 40.46 ? 91 SER A CB 1 ATOM 702 O OG . SER A 1 91 ? 14.166 2.032 23.222 1.00 43.19 ? 91 SER A OG 1 ATOM 703 N N . GLY A 1 92 ? 14.750 6.008 21.330 1.00 35.34 ? 92 GLY A N 1 ATOM 704 C CA . GLY A 1 92 ? 15.433 7.196 20.855 1.00 32.98 ? 92 GLY A CA 1 ATOM 705 C C . GLY A 1 92 ? 14.463 8.357 20.690 1.00 33.61 ? 92 GLY A C 1 ATOM 706 O O . GLY A 1 92 ? 13.343 8.303 21.207 1.00 33.41 ? 92 GLY A O 1 ATOM 707 N N . THR A 1 93 ? 14.878 9.398 19.966 1.00 31.91 ? 93 THR A N 1 ATOM 708 C CA . THR A 1 93 ? 14.036 10.571 19.756 1.00 31.05 ? 93 THR A CA 1 ATOM 709 C C . THR A 1 93 ? 13.537 10.700 18.322 1.00 30.72 ? 93 THR A C 1 ATOM 710 O O . THR A 1 93 ? 14.264 10.404 17.370 1.00 30.61 ? 93 THR A O 1 ATOM 711 C CB . THR A 1 93 ? 14.783 11.874 20.120 1.00 32.04 ? 93 THR A CB 1 ATOM 712 O OG1 . THR A 1 93 ? 15.222 11.812 21.481 1.00 33.09 ? 93 THR A OG1 1 ATOM 713 C CG2 . THR A 1 93 ? 13.865 13.080 19.954 1.00 32.85 ? 93 THR A CG2 1 ATOM 714 N N . TYR A 1 94 ? 12.292 11.152 18.180 1.00 27.88 ? 94 TYR A N 1 ATOM 715 C CA . TYR A 1 94 ? 11.683 11.333 16.872 1.00 25.98 ? 94 TYR A CA 1 ATOM 716 C C . TYR A 1 94 ? 11.236 12.770 16.721 1.00 27.14 ? 94 TYR A C 1 ATOM 717 O O . TYR A 1 94 ? 10.615 13.328 17.628 1.00 26.51 ? 94 TYR A O 1 ATOM 718 C CB . TYR A 1 94 ? 10.462 10.430 16.703 1.00 26.00 ? 94 TYR A CB 1 ATOM 719 C CG . TYR A 1 94 ? 10.773 8.956 16.635 1.00 26.51 ? 94 TYR A CG 1 ATOM 720 C CD1 . TYR A 1 94 ? 11.185 8.253 17.774 1.00 26.75 ? 94 TYR A CD1 1 ATOM 721 C CD2 . TYR A 1 94 ? 10.684 8.264 15.425 1.00 24.81 ? 94 TYR A CD2 1 ATOM 722 C CE1 . TYR A 1 94 ? 11.503 6.900 17.707 1.00 25.24 ? 94 TYR A CE1 1 ATOM 723 C CE2 . TYR A 1 94 ? 11.002 6.914 15.350 1.00 26.34 ? 94 TYR A CE2 1 ATOM 724 C CZ . TYR A 1 94 ? 11.413 6.240 16.493 1.00 26.59 ? 94 TYR A CZ 1 ATOM 725 O OH . TYR A 1 94 ? 11.756 4.909 16.407 1.00 28.72 ? 94 TYR A OH 1 ATOM 726 N N . ASN A 1 95 ? 11.544 13.368 15.575 1.00 25.82 ? 95 ASN A N 1 ATOM 727 C CA . ASN A 1 95 ? 11.146 14.744 15.331 1.00 26.10 ? 95 ASN A CA 1 ATOM 728 C C . ASN A 1 95 ? 10.429 14.876 14.016 1.00 26.85 ? 95 ASN A C 1 ATOM 729 O O . ASN A 1 95 ? 10.841 14.303 13.008 1.00 26.18 ? 95 ASN A O 1 ATOM 730 C CB . ASN A 1 95 ? 12.348 15.666 15.324 1.00 25.42 ? 95 ASN A CB 1 ATOM 731 C CG . ASN A 1 95 ? 13.128 15.582 16.584 1.00 24.03 ? 95 ASN A CG 1 ATOM 732 O OD1 . ASN A 1 95 ? 13.901 14.650 16.787 1.00 22.19 ? 95 ASN A OD1 1 ATOM 733 N ND2 . ASN A 1 95 ? 12.919 16.547 17.463 1.00 27.84 ? 95 ASN A ND2 1 ATOM 734 N N . PHE A 1 96 ? 9.360 15.656 14.034 1.00 28.26 ? 96 PHE A N 1 ATOM 735 C CA . PHE A 1 96 ? 8.563 15.858 12.850 1.00 30.03 ? 96 PHE A CA 1 ATOM 736 C C . PHE A 1 96 ? 8.956 17.081 12.034 1.00 32.24 ? 96 PHE A C 1 ATOM 737 O O . PHE A 1 96 ? 9.441 18.087 12.551 1.00 31.46 ? 96 PHE A O 1 ATOM 738 C CB . PHE A 1 96 ? 7.091 15.965 13.228 1.00 29.80 ? 96 PHE A CB 1 ATOM 739 C CG . PHE A 1 96 ? 6.187 16.124 12.047 1.00 31.03 ? 96 PHE A CG 1 ATOM 740 C CD1 . PHE A 1 96 ? 6.088 15.115 11.093 1.00 33.16 ? 96 PHE A CD1 1 ATOM 741 C CD2 . PHE A 1 96 ? 5.463 17.291 11.865 1.00 30.98 ? 96 PHE A CD2 1 ATOM 742 C CE1 . PHE A 1 96 ? 5.284 15.264 9.977 1.00 32.65 ? 96 PHE A CE1 1 ATOM 743 C CE2 . PHE A 1 96 ? 4.655 17.456 10.754 1.00 30.44 ? 96 PHE A CE2 1 ATOM 744 C CZ . PHE A 1 96 ? 4.564 16.439 9.805 1.00 32.63 ? 96 PHE A CZ 1 ATOM 745 N N . ARG A 1 97 ? 8.702 16.978 10.741 1.00 36.00 ? 97 ARG A N 1 ATOM 746 C CA . ARG A 1 97 ? 9.001 18.035 9.808 1.00 37.92 ? 97 ARG A CA 1 ATOM 747 C C . ARG A 1 97 ? 7.893 18.128 8.754 1.00 38.89 ? 97 ARG A C 1 ATOM 748 O O . ARG A 1 97 ? 7.333 17.114 8.338 1.00 36.54 ? 97 ARG A O 1 ATOM 749 C CB . ARG A 1 97 ? 10.341 17.728 9.142 1.00 39.59 ? 97 ARG A CB 1 ATOM 750 C CG . ARG A 1 97 ? 10.488 18.318 7.749 1.00 42.18 ? 97 ARG A CG 1 ATOM 751 C CD . ARG A 1 97 ? 10.947 19.765 7.784 1.00 41.76 ? 97 ARG A CD 1 ATOM 752 N NE . ARG A 1 97 ? 12.393 19.854 7.945 1.00 40.41 ? 97 ARG A NE 1 ATOM 753 C CZ . ARG A 1 97 ? 13.050 20.995 8.119 1.00 40.63 ? 97 ARG A CZ 1 ATOM 754 N NH1 . ARG A 1 97 ? 14.369 20.983 8.254 1.00 42.38 ? 97 ARG A NH1 1 ATOM 755 N NH2 . ARG A 1 97 ? 12.387 22.146 8.170 1.00 38.59 ? 97 ARG A NH2 1 ATOM 756 N N . PHE A 1 98 ? 7.567 19.348 8.342 1.00 42.18 ? 98 PHE A N 1 ATOM 757 C CA . PHE A 1 98 ? 6.569 19.558 7.303 1.00 46.78 ? 98 PHE A CA 1 ATOM 758 C C . PHE A 1 98 ? 6.934 20.753 6.424 1.00 50.02 ? 98 PHE A C 1 ATOM 759 O O . PHE A 1 98 ? 7.436 21.763 6.910 1.00 49.41 ? 98 PHE A O 1 ATOM 760 C CB . PHE A 1 98 ? 5.174 19.736 7.898 1.00 47.16 ? 98 PHE A CB 1 ATOM 761 C CG . PHE A 1 98 ? 5.033 20.916 8.814 1.00 50.44 ? 98 PHE A CG 1 ATOM 762 C CD1 . PHE A 1 98 ? 5.412 20.827 10.148 1.00 50.99 ? 98 PHE A CD1 1 ATOM 763 C CD2 . PHE A 1 98 ? 4.457 22.104 8.355 1.00 51.01 ? 98 PHE A CD2 1 ATOM 764 C CE1 . PHE A 1 98 ? 5.214 21.901 11.020 1.00 52.70 ? 98 PHE A CE1 1 ATOM 765 C CE2 . PHE A 1 98 ? 4.253 23.184 9.215 1.00 51.46 ? 98 PHE A CE2 1 ATOM 766 C CZ . PHE A 1 98 ? 4.630 23.083 10.551 1.00 52.65 ? 98 PHE A CZ 1 ATOM 767 N N . GLU A 1 99 ? 6.677 20.635 5.126 1.00 54.44 ? 99 GLU A N 1 ATOM 768 C CA . GLU A 1 99 ? 7.018 21.700 4.189 1.00 59.99 ? 99 GLU A CA 1 ATOM 769 C C . GLU A 1 99 ? 5.869 22.126 3.279 1.00 63.54 ? 99 GLU A C 1 ATOM 770 O O . GLU A 1 99 ? 5.355 21.327 2.494 1.00 63.47 ? 99 GLU A O 1 ATOM 771 C CB . GLU A 1 99 ? 8.185 21.245 3.325 1.00 61.27 ? 99 GLU A CB 1 ATOM 772 C CG . GLU A 1 99 ? 9.233 20.469 4.089 1.00 65.35 ? 99 GLU A CG 1 ATOM 773 C CD . GLU A 1 99 ? 10.234 19.790 3.174 1.00 66.75 ? 99 GLU A CD 1 ATOM 774 O OE1 . GLU A 1 99 ? 9.797 19.064 2.257 1.00 69.18 ? 99 GLU A OE1 1 ATOM 775 O OE2 . GLU A 1 99 ? 11.452 19.971 3.374 1.00 67.04 ? 99 GLU A OE2 1 ATOM 776 N N . ILE A 1 100 ? 5.475 23.391 3.371 1.00 68.36 ? 100 ILE A N 1 ATOM 777 C CA . ILE A 1 100 ? 4.394 23.892 2.533 1.00 72.88 ? 100 ILE A CA 1 ATOM 778 C C . ILE A 1 100 ? 5.003 24.509 1.290 1.00 75.47 ? 100 ILE A C 1 ATOM 779 O O . ILE A 1 100 ? 4.445 24.420 0.196 1.00 76.21 ? 100 ILE A O 1 ATOM 780 C CB . ILE A 1 100 ? 3.560 24.969 3.250 1.00 73.30 ? 100 ILE A CB 1 ATOM 781 C CG1 . ILE A 1 100 ? 3.040 24.425 4.585 1.00 74.09 ? 100 ILE A CG1 1 ATOM 782 C CG2 . ILE A 1 100 ? 2.396 25.390 2.357 1.00 73.49 ? 100 ILE A CG2 1 ATOM 783 C CD1 . ILE A 1 100 ? 2.214 25.415 5.391 1.00 73.88 ? 100 ILE A CD1 1 ATOM 784 N N . SER A 1 101 ? 6.160 25.132 1.475 1.00 78.45 ? 101 SER A N 1 ATOM 785 C CA . SER A 1 101 ? 6.873 25.783 0.385 1.00 81.64 ? 101 SER A CA 1 ATOM 786 C C . SER A 1 101 ? 8.378 25.681 0.615 1.00 83.12 ? 101 SER A C 1 ATOM 787 O O . SER A 1 101 ? 8.821 25.251 1.682 1.00 83.10 ? 101 SER A O 1 ATOM 788 C CB . SER A 1 101 ? 6.454 27.253 0.296 1.00 82.15 ? 101 SER A CB 1 ATOM 789 O OG . SER A 1 101 ? 7.144 27.918 -0.745 1.00 83.82 ? 101 SER A OG 1 ATOM 790 N N . ASP A 1 102 ? 9.158 26.076 -0.387 1.00 85.09 ? 102 ASP A N 1 ATOM 791 C CA . ASP A 1 102 ? 10.613 26.024 -0.293 1.00 86.50 ? 102 ASP A CA 1 ATOM 792 C C . ASP A 1 102 ? 11.113 26.801 0.919 1.00 85.86 ? 102 ASP A C 1 ATOM 793 O O . ASP A 1 102 ? 11.866 26.275 1.740 1.00 85.45 ? 102 ASP A O 1 ATOM 794 C CB . ASP A 1 102 ? 11.261 26.594 -1.564 1.00 89.06 ? 102 ASP A CB 1 ATOM 795 C CG . ASP A 1 102 ? 11.050 25.707 -2.783 1.00 91.34 ? 102 ASP A CG 1 ATOM 796 O OD1 . ASP A 1 102 ? 11.438 24.518 -2.736 1.00 92.21 ? 102 ASP A OD1 1 ATOM 797 O OD2 . ASP A 1 102 ? 10.505 26.205 -3.793 1.00 92.62 ? 102 ASP A OD2 1 ATOM 798 N N . SER A 1 103 ? 10.691 28.056 1.026 1.00 85.02 ? 103 SER A N 1 ATOM 799 C CA . SER A 1 103 ? 11.109 28.901 2.136 1.00 84.16 ? 103 SER A CA 1 ATOM 800 C C . SER A 1 103 ? 10.060 28.941 3.246 1.00 81.78 ? 103 SER A C 1 ATOM 801 O O . SER A 1 103 ? 9.899 29.948 3.930 1.00 83.42 ? 103 SER A O 1 ATOM 802 C CB . SER A 1 103 ? 11.423 30.321 1.633 1.00 86.05 ? 103 SER A CB 1 ATOM 803 O OG . SER A 1 103 ? 10.369 30.843 0.837 1.00 88.34 ? 103 SER A OG 1 ATOM 804 N N . ASN A 1 104 ? 9.353 27.832 3.418 1.00 77.89 ? 104 ASN A N 1 ATOM 805 C CA . ASN A 1 104 ? 8.333 27.723 4.449 1.00 72.83 ? 104 ASN A CA 1 ATOM 806 C C . ASN A 1 104 ? 8.250 26.291 4.944 1.00 69.27 ? 104 ASN A C 1 ATOM 807 O O . ASN A 1 104 ? 7.267 25.582 4.723 1.00 67.93 ? 104 ASN A O 1 ATOM 808 C CB . ASN A 1 104 ? 6.993 28.188 3.904 1.00 73.86 ? 104 ASN A CB 1 ATOM 809 C CG . ASN A 1 104 ? 6.631 29.568 4.393 1.00 74.18 ? 104 ASN A CG 1 ATOM 810 O OD1 . ASN A 1 104 ? 7.446 30.490 4.349 1.00 73.77 ? 104 ASN A OD1 1 ATOM 811 N ND2 . ASN A 1 104 ? 5.402 29.720 4.869 1.00 75.70 ? 104 ASN A ND2 1 ATOM 812 N N . ARG A 1 105 ? 9.319 25.892 5.620 1.00 65.55 ? 105 ARG A N 1 ATOM 813 C CA . ARG A 1 105 ? 9.479 24.562 6.178 1.00 60.97 ? 105 ARG A CA 1 ATOM 814 C C . ARG A 1 105 ? 9.678 24.728 7.682 1.00 56.73 ? 105 ARG A C 1 ATOM 815 O O . ARG A 1 105 ? 10.134 25.779 8.132 1.00 56.23 ? 105 ARG A O 1 ATOM 816 C CB . ARG A 1 105 ? 10.715 23.910 5.558 1.00 62.23 ? 105 ARG A CB 1 ATOM 817 C CG . ARG A 1 105 ? 10.676 23.863 4.042 1.00 65.20 ? 105 ARG A CG 1 ATOM 818 C CD . ARG A 1 105 ? 12.041 23.572 3.415 1.00 67.38 ? 105 ARG A CD 1 ATOM 819 N NE . ARG A 1 105 ? 12.628 22.297 3.827 1.00 70.44 ? 105 ARG A NE 1 ATOM 820 C CZ . ARG A 1 105 ? 13.500 22.155 4.824 1.00 73.01 ? 105 ARG A CZ 1 ATOM 821 N NH1 . ARG A 1 105 ? 13.894 23.215 5.521 1.00 75.35 ? 105 ARG A NH1 1 ATOM 822 N NH2 . ARG A 1 105 ? 13.987 20.953 5.123 1.00 73.28 ? 105 ARG A NH2 1 ATOM 823 N N . TRP A 1 106 ? 9.347 23.701 8.459 1.00 50.60 ? 106 TRP A N 1 ATOM 824 C CA . TRP A 1 106 ? 9.508 23.779 9.905 1.00 44.55 ? 106 TRP A CA 1 ATOM 825 C C . TRP A 1 106 ? 9.836 22.445 10.528 1.00 41.86 ? 106 TRP A C 1 ATOM 826 O O . TRP A 1 106 ? 9.328 21.412 10.113 1.00 40.48 ? 106 TRP A O 1 ATOM 827 C CB . TRP A 1 106 ? 8.239 24.341 10.543 1.00 41.77 ? 106 TRP A CB 1 ATOM 828 C CG . TRP A 1 106 ? 8.272 24.465 12.047 1.00 36.95 ? 106 TRP A CG 1 ATOM 829 C CD1 . TRP A 1 106 ? 7.962 23.495 12.965 1.00 35.29 ? 106 TRP A CD1 1 ATOM 830 C CD2 . TRP A 1 106 ? 8.550 25.645 12.797 1.00 34.10 ? 106 TRP A CD2 1 ATOM 831 N NE1 . TRP A 1 106 ? 8.022 24.005 14.237 1.00 30.27 ? 106 TRP A NE1 1 ATOM 832 C CE2 . TRP A 1 106 ? 8.387 25.324 14.163 1.00 32.72 ? 106 TRP A CE2 1 ATOM 833 C CE3 . TRP A 1 106 ? 8.927 26.949 12.449 1.00 34.63 ? 106 TRP A CE3 1 ATOM 834 C CZ2 . TRP A 1 106 ? 8.580 26.263 15.182 1.00 32.20 ? 106 TRP A CZ2 1 ATOM 835 C CZ3 . TRP A 1 106 ? 9.120 27.881 13.462 1.00 32.75 ? 106 TRP A CZ3 1 ATOM 836 C CH2 . TRP A 1 106 ? 8.951 27.531 14.811 1.00 31.32 ? 106 TRP A CH2 1 ATOM 837 N N . LEU A 1 107 ? 10.696 22.474 11.533 1.00 40.02 ? 107 LEU A N 1 ATOM 838 C CA . LEU A 1 107 ? 11.064 21.254 12.219 1.00 38.71 ? 107 LEU A CA 1 ATOM 839 C C . LEU A 1 107 ? 10.815 21.396 13.700 1.00 36.66 ? 107 LEU A C 1 ATOM 840 O O . LEU A 1 107 ? 11.180 22.392 14.310 1.00 35.01 ? 107 LEU A O 1 ATOM 841 C CB . LEU A 1 107 ? 12.531 20.918 11.981 1.00 41.65 ? 107 LEU A CB 1 ATOM 842 C CG . LEU A 1 107 ? 13.076 19.730 12.783 1.00 43.71 ? 107 LEU A CG 1 ATOM 843 C CD1 . LEU A 1 107 ? 14.233 19.145 12.036 1.00 46.41 ? 107 LEU A CD1 1 ATOM 844 C CD2 . LEU A 1 107 ? 13.518 20.163 14.178 1.00 44.93 ? 107 LEU A CD2 1 ATOM 845 N N . ASP A 1 108 ? 10.175 20.390 14.273 1.00 35.68 ? 108 ASP A N 1 ATOM 846 C CA . ASP A 1 108 ? 9.898 20.404 15.689 1.00 34.61 ? 108 ASP A CA 1 ATOM 847 C C . ASP A 1 108 ? 11.157 19.938 16.396 1.00 33.59 ? 108 ASP A C 1 ATOM 848 O O . ASP A 1 108 ? 11.616 18.824 16.182 1.00 33.96 ? 108 ASP A O 1 ATOM 849 C CB . ASP A 1 108 ? 8.742 19.469 16.001 1.00 34.92 ? 108 ASP A CB 1 ATOM 850 C CG . ASP A 1 108 ? 8.539 19.290 17.475 1.00 35.65 ? 108 ASP A CG 1 ATOM 851 O OD1 . ASP A 1 108 ? 8.412 20.322 18.163 1.00 37.33 ? 108 ASP A OD1 1 ATOM 852 O OD2 . ASP A 1 108 ? 8.509 18.129 17.943 1.00 35.56 ? 108 ASP A OD2 1 ATOM 853 N N . VAL A 1 109 ? 11.721 20.802 17.229 1.00 34.05 ? 109 VAL A N 1 ATOM 854 C CA . VAL A 1 109 ? 12.946 20.488 17.969 1.00 34.00 ? 109 VAL A CA 1 ATOM 855 C C . VAL A 1 109 ? 12.674 19.713 19.251 1.00 32.78 ? 109 VAL A C 1 ATOM 856 O O . VAL A 1 109 ? 13.539 19.022 19.767 1.00 32.59 ? 109 VAL A O 1 ATOM 857 C CB . VAL A 1 109 ? 13.722 21.779 18.343 1.00 33.58 ? 109 VAL A CB 1 ATOM 858 C CG1 . VAL A 1 109 ? 14.256 22.447 17.093 1.00 34.20 ? 109 VAL A CG1 1 ATOM 859 C CG2 . VAL A 1 109 ? 12.811 22.726 19.095 1.00 32.90 ? 109 VAL A CG2 1 ATOM 860 N N . LYS A 1 110 ? 11.470 19.842 19.776 1.00 32.83 ? 110 LYS A N 1 ATOM 861 C CA . LYS A 1 110 ? 11.125 19.138 20.994 1.00 33.01 ? 110 LYS A CA 1 ATOM 862 C C . LYS A 1 110 ? 11.234 17.645 20.682 1.00 31.18 ? 110 LYS A C 1 ATOM 863 O O . LYS A 1 110 ? 12.017 16.934 21.292 1.00 29.28 ? 110 LYS A O 1 ATOM 864 C CB . LYS A 1 110 ? 9.700 19.520 21.400 1.00 34.75 ? 110 LYS A CB 1 ATOM 865 C CG . LYS A 1 110 ? 9.422 21.036 21.234 1.00 40.99 ? 110 LYS A CG 1 ATOM 866 C CD . LYS A 1 110 ? 7.906 21.379 21.195 1.00 44.01 ? 110 LYS A CD 1 ATOM 867 C CE . LYS A 1 110 ? 7.670 22.843 20.812 1.00 44.48 ? 110 LYS A CE 1 ATOM 868 N NZ . LYS A 1 110 ? 6.226 23.233 20.768 1.00 46.15 ? 110 LYS A NZ 1 ATOM 869 N N . GLY A 1 111 ? 10.462 17.192 19.702 1.00 30.28 ? 111 GLY A N 1 ATOM 870 C CA . GLY A 1 111 ? 10.471 15.795 19.333 1.00 30.03 ? 111 GLY A CA 1 ATOM 871 C C . GLY A 1 111 ? 9.748 14.936 20.351 1.00 30.45 ? 111 GLY A C 1 ATOM 872 O O . GLY A 1 111 ? 9.059 15.427 21.234 1.00 30.88 ? 111 GLY A O 1 ATOM 873 N N . THR A 1 112 ? 9.905 13.633 20.225 1.00 31.83 ? 112 THR A N 1 ATOM 874 C CA . THR A 1 112 ? 9.277 12.711 21.157 1.00 34.01 ? 112 THR A CA 1 ATOM 875 C C . THR A 1 112 ? 10.272 11.591 21.477 1.00 35.06 ? 112 THR A C 1 ATOM 876 O O . THR A 1 112 ? 10.696 10.846 20.594 1.00 33.84 ? 112 THR A O 1 ATOM 877 C CB . THR A 1 112 ? 7.984 12.119 20.555 1.00 34.62 ? 112 THR A CB 1 ATOM 878 O OG1 . THR A 1 112 ? 7.024 13.167 20.378 1.00 37.20 ? 112 THR A OG1 1 ATOM 879 C CG2 . THR A 1 112 ? 7.399 11.057 21.471 1.00 36.05 ? 112 THR A CG2 1 ATOM 880 N N . THR A 1 113 ? 10.668 11.490 22.737 1.00 35.62 ? 113 THR A N 1 ATOM 881 C CA . THR A 1 113 ? 11.604 10.452 23.109 1.00 36.37 ? 113 THR A CA 1 ATOM 882 C C . THR A 1 113 ? 10.823 9.176 23.356 1.00 37.10 ? 113 THR A C 1 ATOM 883 O O . THR A 1 113 ? 9.988 9.112 24.265 1.00 36.41 ? 113 THR A O 1 ATOM 884 C CB . THR A 1 113 ? 12.425 10.837 24.365 1.00 37.43 ? 113 THR A CB 1 ATOM 885 O OG1 . THR A 1 113 ? 13.344 11.882 24.024 1.00 40.93 ? 113 THR A OG1 1 ATOM 886 C CG2 . THR A 1 113 ? 13.221 9.646 24.883 1.00 36.01 ? 113 THR A CG2 1 ATOM 887 N N . VAL A 1 114 ? 11.104 8.175 22.524 1.00 36.71 ? 114 VAL A N 1 ATOM 888 C CA . VAL A 1 114 ? 10.459 6.874 22.597 1.00 35.91 ? 114 VAL A CA 1 ATOM 889 C C . VAL A 1 114 ? 11.425 5.854 23.161 1.00 37.46 ? 114 VAL A C 1 ATOM 890 O O . VAL A 1 114 ? 12.513 5.669 22.636 1.00 37.80 ? 114 VAL A O 1 ATOM 891 C CB . VAL A 1 114 ? 10.033 6.378 21.197 1.00 36.20 ? 114 VAL A CB 1 ATOM 892 C CG1 . VAL A 1 114 ? 9.528 4.948 21.290 1.00 33.24 ? 114 VAL A CG1 1 ATOM 893 C CG2 . VAL A 1 114 ? 8.970 7.287 20.606 1.00 32.61 ? 114 VAL A CG2 1 ATOM 894 N N . THR A 1 115 ? 11.023 5.186 24.229 1.00 38.56 ? 115 THR A N 1 ATOM 895 C CA . THR A 1 115 ? 11.865 4.172 24.829 1.00 41.20 ? 115 THR A CA 1 ATOM 896 C C . THR A 1 115 ? 11.083 2.855 24.889 1.00 44.66 ? 115 THR A C 1 ATOM 897 O O . THR A 1 115 ? 10.035 2.784 25.532 1.00 44.77 ? 115 THR A O 1 ATOM 898 C CB . THR A 1 115 ? 12.314 4.596 26.242 1.00 41.58 ? 115 THR A CB 1 ATOM 899 O OG1 . THR A 1 115 ? 11.167 4.834 27.059 1.00 41.97 ? 115 THR A OG1 1 ATOM 900 C CG2 . THR A 1 115 ? 13.151 5.869 26.181 1.00 40.10 ? 115 THR A CG2 1 ATOM 901 N N . VAL A 1 116 ? 11.589 1.825 24.201 1.00 46.26 ? 116 VAL A N 1 ATOM 902 C CA . VAL A 1 116 ? 10.943 0.509 24.153 1.00 47.30 ? 116 VAL A CA 1 ATOM 903 C C . VAL A 1 116 ? 11.356 -0.385 25.319 1.00 48.90 ? 116 VAL A C 1 ATOM 904 O O . VAL A 1 116 ? 12.536 -0.669 25.502 1.00 49.16 ? 116 VAL A O 1 ATOM 905 C CB . VAL A 1 116 ? 11.275 -0.217 22.831 1.00 47.04 ? 116 VAL A CB 1 ATOM 906 C CG1 . VAL A 1 116 ? 10.712 -1.623 22.852 1.00 46.34 ? 116 VAL A CG1 1 ATOM 907 C CG2 . VAL A 1 116 ? 10.703 0.558 21.658 1.00 43.96 ? 116 VAL A CG2 1 ATOM 908 N N . THR A 1 117 ? 10.373 -0.840 26.091 1.00 51.28 ? 117 THR A N 1 ATOM 909 C CA . THR A 1 117 ? 10.628 -1.679 27.260 1.00 54.66 ? 117 THR A CA 1 ATOM 910 C C . THR A 1 117 ? 10.051 -3.105 27.133 1.00 57.30 ? 117 THR A C 1 ATOM 911 O O . THR A 1 117 ? 9.431 -3.451 26.125 1.00 57.39 ? 117 THR A O 1 ATOM 912 C CB . THR A 1 117 ? 10.058 -0.987 28.529 1.00 54.32 ? 117 THR A CB 1 ATOM 913 O OG1 . THR A 1 117 ? 10.523 -1.657 29.704 1.00 55.02 ? 117 THR A OG1 1 ATOM 914 C CG2 . THR A 1 117 ? 8.542 -1.004 28.513 1.00 55.68 ? 117 THR A CG2 1 ATOM 915 N N . THR A 1 118 ? 10.267 -3.932 28.157 1.00 60.35 ? 118 THR A N 1 ATOM 916 C CA . THR A 1 118 ? 9.773 -5.311 28.159 1.00 62.34 ? 118 THR A CA 1 ATOM 917 C C . THR A 1 118 ? 8.747 -5.550 29.270 1.00 63.30 ? 118 THR A C 1 ATOM 918 O O . THR A 1 118 ? 9.039 -6.351 30.181 1.00 64.41 ? 118 THR A O 1 ATOM 919 C CB . THR A 1 118 ? 10.920 -6.325 28.351 1.00 62.78 ? 118 THR A CB 1 ATOM 920 O OG1 . THR A 1 118 ? 12.003 -6.012 27.469 1.00 63.59 ? 118 THR A OG1 1 ATOM 921 C CG2 . THR A 1 118 ? 10.432 -7.719 28.034 1.00 64.19 ? 118 THR A CG2 1 ATOM 922 O OXT . THR A 1 118 ? 7.662 -4.933 29.223 1.00 64.95 ? 118 THR A OXT 1 ATOM 923 N N . GLY B 2 2 ? 18.990 23.235 1.972 1.00 79.53 ? 2 GLY B N 1 ATOM 924 C CA . GLY B 2 2 ? 17.850 23.454 2.921 1.00 78.50 ? 2 GLY B CA 1 ATOM 925 C C . GLY B 2 2 ? 18.141 24.599 3.870 1.00 77.94 ? 2 GLY B C 1 ATOM 926 O O . GLY B 2 2 ? 17.480 25.639 3.819 1.00 77.53 ? 2 GLY B O 1 ATOM 927 N N . HIS B 2 3 ? 19.125 24.400 4.744 1.00 76.46 ? 3 HIS B N 1 ATOM 928 C CA . HIS B 2 3 ? 19.507 25.449 5.669 1.00 73.30 ? 3 HIS B CA 1 ATOM 929 C C . HIS B 2 3 ? 19.381 25.215 7.162 1.00 69.73 ? 3 HIS B C 1 ATOM 930 O O . HIS B 2 3 ? 19.723 24.158 7.686 1.00 69.77 ? 3 HIS B O 1 ATOM 931 N N . THR B 2 4 ? 18.887 26.254 7.827 1.00 67.23 ? 4 THR B N 1 ATOM 932 C CA . THR B 2 4 ? 18.672 26.333 9.271 1.00 65.06 ? 4 THR B CA 1 ATOM 933 C C . THR B 2 4 ? 19.533 25.523 10.230 1.00 65.55 ? 4 THR B C 1 ATOM 934 O O . THR B 2 4 ? 20.469 26.063 10.807 1.00 68.18 ? 4 THR B O 1 ATOM 935 C CB . THR B 2 4 ? 17.169 26.116 9.619 1.00 61.21 ? 4 THR B CB 1 ATOM 936 O OG1 . THR B 2 4 ? 16.402 27.175 9.004 1.00 57.43 ? 4 THR B OG1 1 ATOM 937 C CG2 . THR B 2 4 ? 16.960 26.152 11.140 1.00 58.64 ? 4 THR B CG2 1 ATOM 938 N N . TRP B 2 5 ? 19.229 24.244 10.397 1.00 67.01 ? 5 TRP B N 1 ATOM 939 C CA . TRP B 2 5 ? 19.971 23.408 11.332 1.00 67.38 ? 5 TRP B CA 1 ATOM 940 C C . TRP B 2 5 ? 21.284 22.799 10.881 1.00 69.97 ? 5 TRP B C 1 ATOM 941 O O . TRP B 2 5 ? 22.076 22.363 11.706 1.00 70.67 ? 5 TRP B O 1 ATOM 942 C CB . TRP B 2 5 ? 19.045 22.308 11.865 1.00 65.87 ? 5 TRP B CB 1 ATOM 943 C CG . TRP B 2 5 ? 17.892 22.878 12.632 1.00 61.59 ? 5 TRP B CG 1 ATOM 944 C CD1 . TRP B 2 5 ? 16.602 22.993 12.215 1.00 59.75 ? 5 TRP B CD1 1 ATOM 945 C CD2 . TRP B 2 5 ? 17.953 23.478 13.925 1.00 59.61 ? 5 TRP B CD2 1 ATOM 946 N NE1 . TRP B 2 5 ? 15.853 23.631 13.167 1.00 57.75 ? 5 TRP B NE1 1 ATOM 947 C CE2 . TRP B 2 5 ? 16.659 23.941 14.229 1.00 58.19 ? 5 TRP B CE2 1 ATOM 948 C CE3 . TRP B 2 5 ? 18.981 23.674 14.856 1.00 59.67 ? 5 TRP B CE3 1 ATOM 949 C CZ2 . TRP B 2 5 ? 16.361 24.586 15.428 1.00 58.85 ? 5 TRP B CZ2 1 ATOM 950 C CZ3 . TRP B 2 5 ? 18.688 24.315 16.047 1.00 59.04 ? 5 TRP B CZ3 1 ATOM 951 C CH2 . TRP B 2 5 ? 17.386 24.765 16.323 1.00 58.81 ? 5 TRP B CH2 1 ATOM 952 N N . GLY B 2 6 ? 21.511 22.757 9.579 1.00 73.16 ? 6 GLY B N 1 ATOM 953 C CA . GLY B 2 6 ? 22.736 22.175 9.078 1.00 77.24 ? 6 GLY B CA 1 ATOM 954 C C . GLY B 2 6 ? 22.629 20.671 8.980 1.00 80.57 ? 6 GLY B C 1 ATOM 955 O O . GLY B 2 6 ? 21.551 20.116 9.180 1.00 80.66 ? 6 GLY B O 1 HETATM 956 N N . HIA B 2 7 ? 23.747 20.022 8.660 1.00 84.75 ? 7 HIA B N 1 HETATM 957 C CA . HIA B 2 7 ? 23.811 18.566 8.512 1.00 88.12 ? 7 HIA B CA 1 HETATM 958 C CB . HIA B 2 7 ? 23.373 17.874 9.805 1.00 90.81 ? 7 HIA B CB 1 HETATM 959 C CG . HIA B 2 7 ? 24.296 18.112 10.958 1.00 92.44 ? 7 HIA B CG 1 HETATM 960 N ND1 . HIA B 2 7 ? 24.773 19.363 11.284 1.00 93.79 ? 7 HIA B ND1 1 HETATM 961 C CD2 . HIA B 2 7 ? 24.831 17.258 11.865 1.00 94.24 ? 7 HIA B CD2 1 HETATM 962 C CE1 . HIA B 2 7 ? 25.563 19.271 12.340 1.00 94.29 ? 7 HIA B CE1 1 HETATM 963 N NE2 . HIA B 2 7 ? 25.614 18.004 12.711 1.00 95.15 ? 7 HIA B NE2 1 HETATM 964 C C . HIA B 2 7 ? 22.965 18.061 7.350 1.00 88.94 ? 7 HIA B C 1 HETATM 965 O O . HIA B 2 7 ? 23.473 17.209 6.593 1.00 89.42 ? 7 HIA B O 1 HETATM 966 N NXT . HIA B 2 7 ? 21.809 18.513 7.220 1.00 89.43 ? 7 HIA B NXT 1 HETATM 967 C C1 . SIA C 3 . ? 14.891 25.445 8.359 1.00 47.13 ? 1004 SIA B C1 1 HETATM 968 C C2 . SIA C 3 . ? 15.056 26.870 8.855 1.00 48.30 ? 1004 SIA B C2 1 HETATM 969 C C3 . SIA C 3 . ? 14.449 27.846 7.828 1.00 44.66 ? 1004 SIA B C3 1 HETATM 970 C C4 . SIA C 3 . ? 12.930 27.821 7.839 1.00 44.48 ? 1004 SIA B C4 1 HETATM 971 C C5 . SIA C 3 . ? 12.469 28.113 9.245 1.00 44.27 ? 1004 SIA B C5 1 HETATM 972 C C6 . SIA C 3 . ? 12.979 26.980 10.117 1.00 44.79 ? 1004 SIA B C6 1 HETATM 973 C C7 . SIA C 3 . ? 12.424 27.127 11.523 1.00 43.48 ? 1004 SIA B C7 1 HETATM 974 C C8 . SIA C 3 . ? 12.938 26.011 12.411 1.00 41.96 ? 1004 SIA B C8 1 HETATM 975 C C9 . SIA C 3 . ? 12.233 26.060 13.755 1.00 39.96 ? 1004 SIA B C9 1 HETATM 976 C C10 . SIA C 3 . ? 10.420 29.348 9.599 1.00 43.74 ? 1004 SIA B C10 1 HETATM 977 C C11 . SIA C 3 . ? 8.903 29.366 9.576 1.00 45.25 ? 1004 SIA B C11 1 HETATM 978 N N5 . SIA C 3 . ? 11.021 28.196 9.305 1.00 47.12 ? 1004 SIA B N5 1 HETATM 979 O O1A . SIA C 3 . ? 15.532 25.089 7.344 1.00 47.87 ? 1004 SIA B O1A 1 HETATM 980 O O1B . SIA C 3 . ? 14.120 24.683 8.976 1.00 48.21 ? 1004 SIA B O1B 1 HETATM 981 O O4 . SIA C 3 . ? 12.401 28.779 6.935 1.00 43.23 ? 1004 SIA B O4 1 HETATM 982 O O6 . SIA C 3 . ? 14.425 26.996 10.148 1.00 46.17 ? 1004 SIA B O6 1 HETATM 983 O O7 . SIA C 3 . ? 12.812 28.380 12.055 1.00 44.09 ? 1004 SIA B O7 1 HETATM 984 O O8 . SIA C 3 . ? 12.689 24.763 11.783 1.00 41.95 ? 1004 SIA B O8 1 HETATM 985 O O9 . SIA C 3 . ? 12.617 24.938 14.529 1.00 39.81 ? 1004 SIA B O9 1 HETATM 986 O O10 . SIA C 3 . ? 11.036 30.379 9.876 1.00 46.28 ? 1004 SIA B O10 1 HETATM 987 O O . HOH D 4 . ? 4.697 30.676 18.852 1.00 44.63 ? 2001 HOH A O 1 HETATM 988 O O . HOH D 4 . ? 6.301 18.528 19.626 1.00 41.37 ? 2002 HOH A O 1 HETATM 989 O O . HOH D 4 . ? 7.026 17.920 22.789 1.00 36.98 ? 2003 HOH A O 1 HETATM 990 O O . HOH D 4 . ? 3.741 6.335 27.163 1.00 28.13 ? 2004 HOH A O 1 HETATM 991 O O . HOH D 4 . ? 1.871 -2.352 24.201 1.00 55.81 ? 2005 HOH A O 1 HETATM 992 O O . HOH D 4 . ? 0.000 0.000 22.234 0.50 64.28 ? 2006 HOH A O 1 HETATM 993 O O . HOH D 4 . ? 17.485 9.278 18.206 1.00 28.88 ? 2007 HOH A O 1 HETATM 994 O O . HOH D 4 . ? 17.479 21.931 8.865 1.00 28.46 ? 2008 HOH A O 1 HETATM 995 O O . HOH D 4 . ? 22.915 14.784 10.826 1.00 30.53 ? 2009 HOH A O 1 HETATM 996 O O . HOH D 4 . ? 21.311 8.662 7.764 1.00 47.70 ? 2010 HOH A O 1 HETATM 997 O O . HOH D 4 . ? 23.206 10.582 8.557 1.00 51.19 ? 2011 HOH A O 1 HETATM 998 O O . HOH D 4 . ? 20.663 5.611 14.236 1.00 43.07 ? 2012 HOH A O 1 HETATM 999 O O . HOH D 4 . ? 17.523 7.532 6.112 1.00 41.86 ? 2013 HOH A O 1 HETATM 1000 O O . HOH D 4 . ? -1.517 5.596 6.053 1.00 49.76 ? 2014 HOH A O 1 HETATM 1001 O O . HOH D 4 . ? 14.638 1.171 14.735 1.00 59.02 ? 2015 HOH A O 1 HETATM 1002 O O . HOH D 4 . ? 15.013 12.634 15.584 1.00 32.23 ? 2016 HOH A O 1 HETATM 1003 O O . HOH D 4 . ? 15.810 18.890 7.361 1.00 40.05 ? 2017 HOH A O 1 HETATM 1004 O O . HOH D 4 . ? 7.660 23.091 17.425 1.00 21.86 ? 2018 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 THR 1 1 1 THR THR A . n A 1 2 TRP 2 2 2 TRP TRP A . n A 1 3 GLY 3 3 3 GLY GLY A . n A 1 4 VAL 4 4 4 VAL VAL A . n A 1 5 SER 5 5 5 SER SER A . n A 1 6 SER 6 6 6 SER SER A . n A 1 7 PRO 7 7 7 PRO PRO A . n A 1 8 LYS 8 8 8 LYS LYS A . n A 1 9 ASN 9 9 9 ASN ASN A . n A 1 10 VAL 10 10 10 VAL VAL A . n A 1 11 GLN 11 11 11 GLN GLN A . n A 1 12 GLY 12 12 12 GLY GLY A . n A 1 13 LEU 13 13 13 LEU LEU A . n A 1 14 SER 14 14 14 SER SER A . n A 1 15 GLY 15 15 15 GLY GLY A . n A 1 16 SER 16 16 16 SER SER A . n A 1 17 CYS 17 17 17 CYS CYS A . n A 1 18 LEU 18 18 18 LEU LEU A . n A 1 19 LEU 19 19 19 LEU LEU A . n A 1 20 ILE 20 20 20 ILE ILE A . n A 1 21 PRO 21 21 21 PRO PRO A . n A 1 22 CYS 22 22 22 CYS CYS A . n A 1 23 ILE 23 23 23 ILE ILE A . n A 1 24 PHE 24 24 24 PHE PHE A . n A 1 25 SER 25 25 25 SER SER A . n A 1 26 TYR 26 26 26 TYR TYR A . n A 1 27 PRO 27 27 27 PRO PRO A . n A 1 28 ALA 28 28 28 ALA ALA A . n A 1 29 ASP 29 29 29 ASP ASP A . n A 1 30 VAL 30 30 30 VAL VAL A . n A 1 31 PRO 31 31 31 PRO PRO A . n A 1 32 VAL 32 32 32 VAL VAL A . n A 1 33 SER 33 33 33 SER SER A . n A 1 34 ASN 34 34 34 ASN ASN A . n A 1 35 GLY 35 35 35 GLY GLY A . n A 1 36 ILE 36 36 36 ILE ILE A . n A 1 37 THR 37 37 37 THR THR A . n A 1 38 ALA 38 38 38 ALA ALA A . n A 1 39 ILE 39 39 39 ILE ILE A . n A 1 40 TRP 40 40 40 TRP TRP A . n A 1 41 TYR 41 41 41 TYR TYR A . n A 1 42 TYR 42 42 42 TYR TYR A . n A 1 43 ASP 43 43 43 ASP ASP A . n A 1 44 TYR 44 44 44 TYR TYR A . n A 1 45 SER 45 45 45 SER SER A . n A 1 46 GLY 46 46 46 GLY GLY A . n A 1 47 LYS 47 47 47 LYS LYS A . n A 1 48 ARG 48 48 48 ARG ARG A . n A 1 49 GLN 49 49 49 GLN GLN A . n A 1 50 VAL 50 50 50 VAL VAL A . n A 1 51 VAL 51 51 51 VAL VAL A . n A 1 52 ILE 52 52 52 ILE ILE A . n A 1 53 HIS 53 53 53 HIS HIS A . n A 1 54 SER 54 54 54 SER SER A . n A 1 55 GLY 55 55 55 GLY GLY A . n A 1 56 ASP 56 56 56 ASP ASP A . n A 1 57 PRO 57 57 57 PRO PRO A . n A 1 58 LYS 58 58 58 LYS LYS A . n A 1 59 LEU 59 59 59 LEU LEU A . n A 1 60 VAL 60 60 60 VAL VAL A . n A 1 61 ASP 61 61 61 ASP ASP A . n A 1 62 LYS 62 62 62 LYS LYS A . n A 1 63 ARG 63 63 63 ARG ARG A . n A 1 64 PHE 64 64 64 PHE PHE A . n A 1 65 ARG 65 65 65 ARG ARG A . n A 1 66 GLY 66 66 66 GLY GLY A . n A 1 67 ARG 67 67 67 ARG ARG A . n A 1 68 ALA 68 68 68 ALA ALA A . n A 1 69 GLU 69 69 69 GLU GLU A . n A 1 70 LEU 70 70 70 LEU LEU A . n A 1 71 MET 71 71 71 MET MET A . n A 1 72 GLY 72 72 72 GLY GLY A . n A 1 73 ASN 73 73 73 ASN ASN A . n A 1 74 MET 74 74 74 MET MET A . n A 1 75 ASP 75 75 75 ASP ASP A . n A 1 76 HIS 76 76 76 HIS HIS A . n A 1 77 LYS 77 77 77 LYS LYS A . n A 1 78 VAL 78 78 78 VAL VAL A . n A 1 79 CYS 79 79 79 CYS CYS A . n A 1 80 ASN 80 80 80 ASN ASN A . n A 1 81 LEU 81 81 81 LEU LEU A . n A 1 82 LEU 82 82 82 LEU LEU A . n A 1 83 LEU 83 83 83 LEU LEU A . n A 1 84 LYS 84 84 84 LYS LYS A . n A 1 85 ASP 85 85 85 ASP ASP A . n A 1 86 LEU 86 86 86 LEU LEU A . n A 1 87 LYS 87 87 87 LYS LYS A . n A 1 88 PRO 88 88 88 PRO PRO A . n A 1 89 GLU 89 89 89 GLU GLU A . n A 1 90 ASP 90 90 90 ASP ASP A . n A 1 91 SER 91 91 91 SER SER A . n A 1 92 GLY 92 92 92 GLY GLY A . n A 1 93 THR 93 93 93 THR THR A . n A 1 94 TYR 94 94 94 TYR TYR A . n A 1 95 ASN 95 95 95 ASN ASN A . n A 1 96 PHE 96 96 96 PHE PHE A . n A 1 97 ARG 97 97 97 ARG ARG A . n A 1 98 PHE 98 98 98 PHE PHE A . n A 1 99 GLU 99 99 99 GLU GLU A . n A 1 100 ILE 100 100 100 ILE ILE A . n A 1 101 SER 101 101 101 SER SER A . n A 1 102 ASP 102 102 102 ASP ASP A . n A 1 103 SER 103 103 103 SER SER A . n A 1 104 ASN 104 104 104 ASN ASN A . n A 1 105 ARG 105 105 105 ARG ARG A . n A 1 106 TRP 106 106 106 TRP TRP A . n A 1 107 LEU 107 107 107 LEU LEU A . n A 1 108 ASP 108 108 108 ASP ASP A . n A 1 109 VAL 109 109 109 VAL VAL A . n A 1 110 LYS 110 110 110 LYS LYS A . n A 1 111 GLY 111 111 111 GLY GLY A . n A 1 112 THR 112 112 112 THR THR A . n A 1 113 THR 113 113 113 THR THR A . n A 1 114 VAL 114 114 114 VAL VAL A . n A 1 115 THR 115 115 115 THR THR A . n A 1 116 VAL 116 116 116 VAL VAL A . n A 1 117 THR 117 117 117 THR THR A . n A 1 118 THR 118 118 118 THR THR A . n B 2 1 ALA 1 1 ? ? ? B . n B 2 2 GLY 2 2 2 GLY GLY B . n B 2 3 HIS 3 3 3 HIS HIS B . n B 2 4 THR 4 4 4 THR THR B . n B 2 5 TRP 5 5 5 TRP TRP B . n B 2 6 GLY 6 6 6 GLY GLY B . n B 2 7 HIA 7 7 7 HIA HIA B . n # loop_ _pdbx_nonpoly_scheme.asym_id _pdbx_nonpoly_scheme.entity_id _pdbx_nonpoly_scheme.mon_id _pdbx_nonpoly_scheme.ndb_seq_num _pdbx_nonpoly_scheme.pdb_seq_num _pdbx_nonpoly_scheme.auth_seq_num _pdbx_nonpoly_scheme.pdb_mon_id _pdbx_nonpoly_scheme.auth_mon_id _pdbx_nonpoly_scheme.pdb_strand_id _pdbx_nonpoly_scheme.pdb_ins_code C 3 SIA 1 1004 1004 SIA SIA B . D 4 HOH 1 2001 2001 HOH HOH A . D 4 HOH 2 2002 2002 HOH HOH A . D 4 HOH 3 2003 2003 HOH HOH A . D 4 HOH 4 2004 2004 HOH HOH A . D 4 HOH 5 2005 2005 HOH HOH A . D 4 HOH 6 2006 2006 HOH HOH A . D 4 HOH 7 2007 2007 HOH HOH A . D 4 HOH 8 2008 2008 HOH HOH A . D 4 HOH 9 2009 2009 HOH HOH A . D 4 HOH 10 2010 2010 HOH HOH A . D 4 HOH 11 2011 2011 HOH HOH A . D 4 HOH 12 2012 2012 HOH HOH A . D 4 HOH 13 2013 2013 HOH HOH A . D 4 HOH 14 2014 2014 HOH HOH A . D 4 HOH 15 2015 2015 HOH HOH A . D 4 HOH 16 2016 2016 HOH HOH A . D 4 HOH 17 2017 2017 HOH HOH A . D 4 HOH 18 2018 2018 HOH HOH A . # loop_ _pdbx_struct_mod_residue.id _pdbx_struct_mod_residue.label_asym_id _pdbx_struct_mod_residue.label_comp_id _pdbx_struct_mod_residue.label_seq_id _pdbx_struct_mod_residue.auth_asym_id _pdbx_struct_mod_residue.auth_comp_id _pdbx_struct_mod_residue.auth_seq_id _pdbx_struct_mod_residue.PDB_ins_code _pdbx_struct_mod_residue.parent_comp_id _pdbx_struct_mod_residue.details 1 B THR 4 B THR 4 ? THR 'GLYCOSYLATION SITE' 2 B HIA 7 B HIA 7 ? HIS 'L-HISTIDINE AMIDE' # _pdbx_struct_assembly.id 1 _pdbx_struct_assembly.details author_and_software_defined_assembly _pdbx_struct_assembly.method_details PQS _pdbx_struct_assembly.oligomeric_details dimeric _pdbx_struct_assembly.oligomeric_count 2 # _pdbx_struct_assembly_gen.assembly_id 1 _pdbx_struct_assembly_gen.oper_expression 1 _pdbx_struct_assembly_gen.asym_id_list A,B,C,D # _pdbx_struct_oper_list.id 1 _pdbx_struct_oper_list.type 'identity operation' _pdbx_struct_oper_list.name 1_555 _pdbx_struct_oper_list.symmetry_operation x,y,z _pdbx_struct_oper_list.matrix[1][1] 1.0000000000 _pdbx_struct_oper_list.matrix[1][2] 0.0000000000 _pdbx_struct_oper_list.matrix[1][3] 0.0000000000 _pdbx_struct_oper_list.vector[1] 0.0000000000 _pdbx_struct_oper_list.matrix[2][1] 0.0000000000 _pdbx_struct_oper_list.matrix[2][2] 1.0000000000 _pdbx_struct_oper_list.matrix[2][3] 0.0000000000 _pdbx_struct_oper_list.vector[2] 0.0000000000 _pdbx_struct_oper_list.matrix[3][1] 0.0000000000 _pdbx_struct_oper_list.matrix[3][2] 0.0000000000 _pdbx_struct_oper_list.matrix[3][3] 1.0000000000 _pdbx_struct_oper_list.vector[3] 0.0000000000 # _pdbx_struct_special_symmetry.id 1 _pdbx_struct_special_symmetry.PDB_model_num 1 _pdbx_struct_special_symmetry.auth_asym_id A _pdbx_struct_special_symmetry.auth_comp_id HOH _pdbx_struct_special_symmetry.auth_seq_id 2006 _pdbx_struct_special_symmetry.PDB_ins_code ? _pdbx_struct_special_symmetry.label_asym_id D _pdbx_struct_special_symmetry.label_comp_id HOH _pdbx_struct_special_symmetry.label_seq_id . # 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 2004-10-20 2 'Structure model' 1 1 2011-05-08 3 'Structure model' 1 2 2011-07-13 4 'Structure model' 1 3 2018-01-17 # _pdbx_audit_revision_details.ordinal 1 _pdbx_audit_revision_details.revision_ordinal 1 _pdbx_audit_revision_details.data_content_type 'Structure model' _pdbx_audit_revision_details.provider repository _pdbx_audit_revision_details.type 'Initial release' _pdbx_audit_revision_details.description ? # loop_ _pdbx_audit_revision_group.ordinal _pdbx_audit_revision_group.revision_ordinal _pdbx_audit_revision_group.data_content_type _pdbx_audit_revision_group.group 1 2 'Structure model' 'Version format compliance' 2 3 'Structure model' 'Version format compliance' 3 4 'Structure model' 'Data collection' 4 4 'Structure model' 'Source and taxonomy' # loop_ _pdbx_audit_revision_category.ordinal _pdbx_audit_revision_category.revision_ordinal _pdbx_audit_revision_category.data_content_type _pdbx_audit_revision_category.category 1 4 'Structure model' diffrn_source 2 4 'Structure model' pdbx_entity_src_syn # _pdbx_audit_revision_item.ordinal 1 _pdbx_audit_revision_item.revision_ordinal 4 _pdbx_audit_revision_item.data_content_type 'Structure model' _pdbx_audit_revision_item.item '_diffrn_source.pdbx_synchrotron_site' # loop_ _software.name _software.classification _software.version _software.citation_id _software.pdbx_ordinal CNS refinement 1.1 ? 1 MOSFLM 'data reduction' . ? 2 SCALA 'data scaling' . ? 3 AMoRE phasing . ? 4 # _pdbx_database_remark.id 700 _pdbx_database_remark.text ; SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN THE SHEET RECORDS BELOW, TWO SHEETS ARE DEFINED. ; # _pdbx_entry_details.entry_id 1URL _pdbx_entry_details.compound_details ;MOL_ID 1 IS MACROPHAGE-RESTRICTED ADHESION MOLECULE THAT MEDIATES SIALIC-ACID DEPENDENT BINDING TO LYMPHOCYTES GRANULOCYTES, MONOCYTES, NATURAL KILLER CELLS, B-CELLS AND CD8 T-CELLS. COULD ALSO PLAY A ROLE IN HEMOPOIESIS ; _pdbx_entry_details.source_details ? _pdbx_entry_details.nonpolymer_details ? _pdbx_entry_details.sequence_details ? # 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 SER A 16 ? ? -78.76 -149.58 2 1 VAL A 30 ? ? 0.59 133.65 3 1 SER A 33 ? ? -143.32 -27.30 4 1 ILE A 36 ? ? 46.69 107.33 5 1 ARG A 48 ? ? 35.88 81.04 6 1 HIS A 53 ? ? -160.10 102.21 7 1 MET A 71 ? ? -101.86 66.32 8 1 ASP A 85 ? ? 46.50 73.36 9 1 SER A 103 ? ? -97.86 32.68 10 1 HIS B 3 ? ? 118.52 -137.64 11 1 THR B 4 ? ? 27.95 -80.15 # loop_ _pdbx_unobs_or_zero_occ_atoms.id _pdbx_unobs_or_zero_occ_atoms.PDB_model_num _pdbx_unobs_or_zero_occ_atoms.polymer_flag _pdbx_unobs_or_zero_occ_atoms.occupancy_flag _pdbx_unobs_or_zero_occ_atoms.auth_asym_id _pdbx_unobs_or_zero_occ_atoms.auth_comp_id _pdbx_unobs_or_zero_occ_atoms.auth_seq_id _pdbx_unobs_or_zero_occ_atoms.PDB_ins_code _pdbx_unobs_or_zero_occ_atoms.auth_atom_id _pdbx_unobs_or_zero_occ_atoms.label_alt_id _pdbx_unobs_or_zero_occ_atoms.label_asym_id _pdbx_unobs_or_zero_occ_atoms.label_comp_id _pdbx_unobs_or_zero_occ_atoms.label_seq_id _pdbx_unobs_or_zero_occ_atoms.label_atom_id 1 1 Y 1 A SER 33 ? CB ? A SER 33 CB 2 1 Y 1 A SER 33 ? OG ? A SER 33 OG 3 1 Y 1 A ASN 34 ? CB ? A ASN 34 CB 4 1 Y 1 A ASN 34 ? CG ? A ASN 34 CG 5 1 Y 1 A ASN 34 ? OD1 ? A ASN 34 OD1 6 1 Y 1 A ASN 34 ? ND2 ? A ASN 34 ND2 7 1 Y 1 B HIS 3 ? CB ? B HIS 3 CB 8 1 Y 1 B HIS 3 ? CG ? B HIS 3 CG 9 1 Y 1 B HIS 3 ? ND1 ? B HIS 3 ND1 10 1 Y 1 B HIS 3 ? CD2 ? B HIS 3 CD2 11 1 Y 1 B HIS 3 ? CE1 ? B HIS 3 CE1 12 1 Y 1 B HIS 3 ? NE2 ? B HIS 3 NE2 # _pdbx_unobs_or_zero_occ_residues.id 1 _pdbx_unobs_or_zero_occ_residues.PDB_model_num 1 _pdbx_unobs_or_zero_occ_residues.polymer_flag Y _pdbx_unobs_or_zero_occ_residues.occupancy_flag 1 _pdbx_unobs_or_zero_occ_residues.auth_asym_id B _pdbx_unobs_or_zero_occ_residues.auth_comp_id ALA _pdbx_unobs_or_zero_occ_residues.auth_seq_id 1 _pdbx_unobs_or_zero_occ_residues.PDB_ins_code ? _pdbx_unobs_or_zero_occ_residues.label_asym_id B _pdbx_unobs_or_zero_occ_residues.label_comp_id ALA _pdbx_unobs_or_zero_occ_residues.label_seq_id 1 # loop_ _pdbx_entity_nonpoly.entity_id _pdbx_entity_nonpoly.name _pdbx_entity_nonpoly.comp_id 3 'O-SIALIC ACID' SIA 4 water HOH #