data_6DR6 # _entry.id 6DR6 # _audit_conform.dict_name mmcif_pdbx.dic _audit_conform.dict_version 4.073 _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic # loop_ _database_2.database_id _database_2.database_code PDB 6DR6 WWPDB D_1000235108 # _pdbx_database_status.status_code PROC _pdbx_database_status.status_code_sf HPUB _pdbx_database_status.status_code_mr ? _pdbx_database_status.entry_id 6DR6 _pdbx_database_status.recvd_initial_deposition_date 2018-06-11 _pdbx_database_status.SG_entry N _pdbx_database_status.deposit_site RCSB _pdbx_database_status.process_site RCSB _pdbx_database_status.status_code_cs ? _pdbx_database_status.methods_development_category ? _pdbx_database_status.pdb_format_compatible Y # loop_ _audit_author.name _audit_author.pdbx_ordinal _audit_author.identifier_ORCID 'Salveson, P.J.' 1 0000-0003-0962-6010 'Nowick, J.S.' 2 0000-0002-2273-1029 # _citation.abstract ? _citation.abstract_id_CAS ? _citation.book_id_ISBN ? _citation.book_publisher ? _citation.book_publisher_city ? _citation.book_title ? _citation.coordinate_linkage ? _citation.country ? _citation.database_id_Medline ? _citation.details ? _citation.id primary _citation.journal_abbrev 'To Be Published' _citation.journal_id_ASTM ? _citation.journal_id_CSD 0353 _citation.journal_id_ISSN ? _citation.journal_full ? _citation.journal_issue ? _citation.journal_volume ? _citation.language ? _citation.page_first ? _citation.page_last ? _citation.title 'X-ray crystallographic structure of a covalent trimer derived from A-beta 17_36 containing the F20Cha point mutation' _citation.year ? _citation.database_id_CSD ? _citation.pdbx_database_id_DOI ? _citation.pdbx_database_id_PubMed ? _citation.unpublished_flag ? # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary 'Salveson, P.J.' 1 primary 'Nowick, J.S.' 2 # _cell.angle_alpha 90.00 _cell.angle_alpha_esd ? _cell.angle_beta 90.00 _cell.angle_beta_esd ? _cell.angle_gamma 120.00 _cell.angle_gamma_esd ? _cell.entry_id 6DR6 _cell.details ? _cell.formula_units_Z ? _cell.length_a 58.058 _cell.length_a_esd ? _cell.length_b 58.058 _cell.length_b_esd ? _cell.length_c 95.609 _cell.length_c_esd ? _cell.volume ? _cell.volume_esd ? _cell.Z_PDB 48 _cell.reciprocal_angle_alpha ? _cell.reciprocal_angle_beta ? _cell.reciprocal_angle_gamma ? _cell.reciprocal_angle_alpha_esd ? _cell.reciprocal_angle_beta_esd ? _cell.reciprocal_angle_gamma_esd ? _cell.reciprocal_length_a ? _cell.reciprocal_length_b ? _cell.reciprocal_length_c ? _cell.reciprocal_length_a_esd ? _cell.reciprocal_length_b_esd ? _cell.reciprocal_length_c_esd ? _cell.pdbx_unique_axis ? # _symmetry.entry_id 6DR6 _symmetry.cell_setting ? _symmetry.Int_Tables_number 182 _symmetry.space_group_name_Hall ? _symmetry.space_group_name_H-M 'P 63 2 2' _symmetry.pdbx_full_space_group_name_H-M ? # loop_ _entity.id _entity.type _entity.src_method _entity.pdbx_description _entity.formula_weight _entity.pdbx_number_of_molecules _entity.pdbx_ec _entity.pdbx_mutation _entity.pdbx_fragment _entity.details 1 polymer syn ORT-CYS-VAL-PHE-XXX-CYS-GLU-ASP-ORT-ALA-ILE-ILE-GLY-LEU-ORA-VAL 1791.226 4 ? ? ? ? 2 water nat water 18.015 7 ? ? ? ? # _entity_poly.entity_id 1 _entity_poly.type 'polypeptide(L)' _entity_poly.nstd_linkage no _entity_poly.nstd_monomer yes _entity_poly.pdbx_seq_one_letter_code '(ORN)CVF(H7V)CED(ORN)AIIGL(ORN)V' _entity_poly.pdbx_seq_one_letter_code_can ACVFXCEDAAIIGLAV _entity_poly.pdbx_strand_id A,D,B,C _entity_poly.pdbx_target_identifier ? # loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id _entity_poly_seq.hetero 1 1 ORN n 1 2 CYS n 1 3 VAL n 1 4 PHE n 1 5 H7V n 1 6 CYS n 1 7 GLU n 1 8 ASP n 1 9 ORN n 1 10 ALA n 1 11 ILE n 1 12 ILE n 1 13 GLY n 1 14 LEU n 1 15 ORN n 1 16 VAL n # _pdbx_entity_src_syn.entity_id 1 _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 1 _pdbx_entity_src_syn.pdbx_end_seq_num 16 _pdbx_entity_src_syn.organism_scientific 'Homo sapiens' _pdbx_entity_src_syn.organism_common_name Human _pdbx_entity_src_syn.ncbi_taxonomy_id 9606 _pdbx_entity_src_syn.details ? # _struct_ref.id 1 _struct_ref.db_name PDB _struct_ref.db_code 6DR6 _struct_ref.pdbx_db_accession 6DR6 _struct_ref.pdbx_db_isoform ? _struct_ref.entity_id 1 _struct_ref.pdbx_seq_one_letter_code ? _struct_ref.pdbx_align_begin 1 # 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 6DR6 A 1 ? 16 ? 6DR6 1 ? 16 ? 1 16 2 1 6DR6 D 1 ? 16 ? 6DR6 1 ? 16 ? 1 16 3 1 6DR6 B 1 ? 16 ? 6DR6 1 ? 16 ? 1 16 4 1 6DR6 C 1 ? 16 ? 6DR6 1 ? 16 ? 1 16 # loop_ _chem_comp.id _chem_comp.type _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.pdbx_synonyms _chem_comp.formula _chem_comp.formula_weight ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093 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 GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129 GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067 H7V non-polymer n 3-cyclohexyl-N-methyl-L-alanine ? 'C10 H19 N O2' 185.263 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 ORN 'L-peptide linking' n L-ornithine ? 'C5 H12 N2 O2' 132.161 PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189 VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146 # _exptl.absorpt_coefficient_mu ? _exptl.absorpt_correction_T_max ? _exptl.absorpt_correction_T_min ? _exptl.absorpt_correction_type ? _exptl.absorpt_process_details ? _exptl.entry_id 6DR6 _exptl.crystals_number 1 _exptl.details ? _exptl.method 'X-RAY DIFFRACTION' _exptl.method_details ? # _exptl_crystal.colour ? _exptl_crystal.density_diffrn ? _exptl_crystal.density_Matthews 3.25 _exptl_crystal.density_method ? _exptl_crystal.density_percent_sol 62.11 _exptl_crystal.description ? _exptl_crystal.F_000 ? _exptl_crystal.id 1 _exptl_crystal.preparation ? _exptl_crystal.size_max ? _exptl_crystal.size_mid ? _exptl_crystal.size_min ? _exptl_crystal.size_rad ? _exptl_crystal.colour_lustre ? _exptl_crystal.colour_modifier ? _exptl_crystal.colour_primary ? _exptl_crystal.density_meas ? _exptl_crystal.density_meas_esd ? _exptl_crystal.density_meas_gt ? _exptl_crystal.density_meas_lt ? _exptl_crystal.density_meas_temp ? _exptl_crystal.density_meas_temp_esd ? _exptl_crystal.density_meas_temp_gt ? _exptl_crystal.density_meas_temp_lt ? _exptl_crystal.pdbx_crystal_image_url ? _exptl_crystal.pdbx_crystal_image_format ? _exptl_crystal.pdbx_mosaicity ? _exptl_crystal.pdbx_mosaicity_esd ? # _exptl_crystal_grow.apparatus ? _exptl_crystal_grow.atmosphere ? _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.details ? _exptl_crystal_grow.method 'VAPOR DIFFUSION, HANGING DROP' _exptl_crystal_grow.method_ref ? _exptl_crystal_grow.pH ? _exptl_crystal_grow.pressure ? _exptl_crystal_grow.pressure_esd ? _exptl_crystal_grow.seeding ? _exptl_crystal_grow.seeding_ref ? _exptl_crystal_grow.temp 296.15 _exptl_crystal_grow.temp_details ? _exptl_crystal_grow.temp_esd ? _exptl_crystal_grow.time ? _exptl_crystal_grow.pdbx_details '0.1 M tris pH 7.5, ).2 M magnesium chloride, 3.9 M 1,6-hexanediol' _exptl_crystal_grow.pdbx_pH_range ? # _diffrn.ambient_environment ? _diffrn.ambient_temp 123 _diffrn.ambient_temp_details ? _diffrn.ambient_temp_esd ? _diffrn.crystal_id 1 _diffrn.crystal_support ? _diffrn.crystal_treatment ? _diffrn.details ? _diffrn.id 1 _diffrn.ambient_pressure ? _diffrn.ambient_pressure_esd ? _diffrn.ambient_pressure_gt ? _diffrn.ambient_pressure_lt ? _diffrn.ambient_temp_gt ? _diffrn.ambient_temp_lt ? # _diffrn_detector.details ? _diffrn_detector.detector CCD _diffrn_detector.diffrn_id 1 _diffrn_detector.type 'RIGAKU SATURN 92' _diffrn_detector.area_resol_mean ? _diffrn_detector.dtime ? _diffrn_detector.pdbx_frames_total ? _diffrn_detector.pdbx_collection_time_total ? _diffrn_detector.pdbx_collection_date 2018-02-09 # _diffrn_radiation.collimation ? _diffrn_radiation.diffrn_id 1 _diffrn_radiation.filter_edge ? _diffrn_radiation.inhomogeneity ? _diffrn_radiation.monochromator ? _diffrn_radiation.polarisn_norm ? _diffrn_radiation.polarisn_ratio ? _diffrn_radiation.probe ? _diffrn_radiation.type ? _diffrn_radiation.xray_symbol ? _diffrn_radiation.wavelength_id 1 _diffrn_radiation.pdbx_monochromatic_or_laue_m_l M _diffrn_radiation.pdbx_wavelength_list ? _diffrn_radiation.pdbx_wavelength ? _diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' _diffrn_radiation.pdbx_analyzer ? _diffrn_radiation.pdbx_scattering_type x-ray # _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 1.54 _diffrn_radiation_wavelength.wt 1.0 # _diffrn_source.current ? _diffrn_source.details ? _diffrn_source.diffrn_id 1 _diffrn_source.power ? _diffrn_source.size ? _diffrn_source.source 'ROTATING ANODE' _diffrn_source.target ? _diffrn_source.type 'RIGAKU MICROMAX-007 HF' _diffrn_source.voltage ? _diffrn_source.take-off_angle ? _diffrn_source.pdbx_wavelength_list 1.54 _diffrn_source.pdbx_wavelength ? _diffrn_source.pdbx_synchrotron_beamline ? _diffrn_source.pdbx_synchrotron_site ? # _reflns.B_iso_Wilson_estimate ? _reflns.entry_id 6DR6 _reflns.data_reduction_details ? _reflns.data_reduction_method ? _reflns.d_resolution_high 2.608 _reflns.d_resolution_low 34.645 _reflns.details ? _reflns.limit_h_max ? _reflns.limit_h_min ? _reflns.limit_k_max ? _reflns.limit_k_min ? _reflns.limit_l_max ? _reflns.limit_l_min ? _reflns.number_all ? _reflns.number_obs 5520 _reflns.observed_criterion ? _reflns.observed_criterion_F_max ? _reflns.observed_criterion_F_min ? _reflns.observed_criterion_I_max ? _reflns.observed_criterion_I_min ? _reflns.observed_criterion_sigma_F ? _reflns.observed_criterion_sigma_I ? _reflns.percent_possible_obs 100 _reflns.R_free_details ? _reflns.Rmerge_F_all ? _reflns.Rmerge_F_obs ? _reflns.Friedel_coverage ? _reflns.number_gt ? _reflns.threshold_expression ? _reflns.pdbx_redundancy 75.4 _reflns.pdbx_Rmerge_I_obs ? _reflns.pdbx_Rmerge_I_all ? _reflns.pdbx_Rsym_value ? _reflns.pdbx_netI_over_av_sigmaI ? _reflns.pdbx_netI_over_sigmaI 57.4 _reflns.pdbx_res_netI_over_av_sigmaI_2 ? _reflns.pdbx_res_netI_over_sigmaI_2 ? _reflns.pdbx_chi_squared ? _reflns.pdbx_scaling_rejects ? _reflns.pdbx_d_res_high_opt ? _reflns.pdbx_d_res_low_opt ? _reflns.pdbx_d_res_opt_method ? _reflns.phase_calculation_details ? _reflns.pdbx_Rrim_I_all ? _reflns.pdbx_Rpim_I_all ? _reflns.pdbx_d_opt ? _reflns.pdbx_number_measured_all ? _reflns.pdbx_diffrn_id 1 _reflns.pdbx_ordinal 1 _reflns.pdbx_CC_half ? _reflns.pdbx_R_split ? # _reflns_shell.d_res_high 2.62 _reflns_shell.d_res_low 2.72 _reflns_shell.meanI_over_sigI_all ? _reflns_shell.meanI_over_sigI_obs ? _reflns_shell.number_measured_all ? _reflns_shell.number_measured_obs ? _reflns_shell.number_possible ? _reflns_shell.number_unique_all ? _reflns_shell.number_unique_obs ? _reflns_shell.percent_possible_all ? _reflns_shell.percent_possible_obs ? _reflns_shell.Rmerge_F_all ? _reflns_shell.Rmerge_F_obs ? _reflns_shell.Rmerge_I_all ? _reflns_shell.Rmerge_I_obs ? _reflns_shell.meanI_over_sigI_gt ? _reflns_shell.meanI_over_uI_all ? _reflns_shell.meanI_over_uI_gt ? _reflns_shell.number_measured_gt ? _reflns_shell.number_unique_gt ? _reflns_shell.percent_possible_gt ? _reflns_shell.Rmerge_F_gt ? _reflns_shell.Rmerge_I_gt ? _reflns_shell.pdbx_redundancy ? _reflns_shell.pdbx_Rsym_value ? _reflns_shell.pdbx_chi_squared ? _reflns_shell.pdbx_netI_over_sigmaI_all ? _reflns_shell.pdbx_netI_over_sigmaI_obs ? _reflns_shell.pdbx_Rrim_I_all ? _reflns_shell.pdbx_Rpim_I_all ? _reflns_shell.pdbx_rejects ? _reflns_shell.pdbx_ordinal 1 _reflns_shell.pdbx_diffrn_id 1 _reflns_shell.pdbx_CC_half ? _reflns_shell.pdbx_R_split ? # _refine.aniso_B[1][1] ? _refine.aniso_B[1][2] ? _refine.aniso_B[1][3] ? _refine.aniso_B[2][2] ? _refine.aniso_B[2][3] ? _refine.aniso_B[3][3] ? _refine.B_iso_max ? _refine.B_iso_mean ? _refine.B_iso_min ? _refine.correlation_coeff_Fo_to_Fc ? _refine.correlation_coeff_Fo_to_Fc_free ? _refine.details ? _refine.diff_density_max ? _refine.diff_density_max_esd ? _refine.diff_density_min ? _refine.diff_density_min_esd ? _refine.diff_density_rms ? _refine.diff_density_rms_esd ? _refine.entry_id 6DR6 _refine.pdbx_refine_id 'X-RAY DIFFRACTION' _refine.ls_abs_structure_details ? _refine.ls_abs_structure_Flack ? _refine.ls_abs_structure_Flack_esd ? _refine.ls_abs_structure_Rogers ? _refine.ls_abs_structure_Rogers_esd ? _refine.ls_d_res_high 2.608 _refine.ls_d_res_low 34.645 _refine.ls_extinction_coef ? _refine.ls_extinction_coef_esd ? _refine.ls_extinction_expression ? _refine.ls_extinction_method ? _refine.ls_goodness_of_fit_all ? _refine.ls_goodness_of_fit_all_esd ? _refine.ls_goodness_of_fit_obs ? _refine.ls_goodness_of_fit_obs_esd ? _refine.ls_hydrogen_treatment ? _refine.ls_matrix_type ? _refine.ls_number_constraints ? _refine.ls_number_parameters ? _refine.ls_number_reflns_all ? _refine.ls_number_reflns_obs 5520 _refine.ls_number_reflns_R_free 561 _refine.ls_number_reflns_R_work ? _refine.ls_number_restraints ? _refine.ls_percent_reflns_obs 100.00 _refine.ls_percent_reflns_R_free 10.16 _refine.ls_R_factor_all ? _refine.ls_R_factor_obs 0.2459 _refine.ls_R_factor_R_free 0.2768 _refine.ls_R_factor_R_free_error ? _refine.ls_R_factor_R_free_error_details ? _refine.ls_R_factor_R_work 0.2421 _refine.ls_R_Fsqd_factor_obs ? _refine.ls_R_I_factor_obs ? _refine.ls_redundancy_reflns_all ? _refine.ls_redundancy_reflns_obs ? _refine.ls_restrained_S_all ? _refine.ls_restrained_S_obs ? _refine.ls_shift_over_esd_max ? _refine.ls_shift_over_esd_mean ? _refine.ls_structure_factor_coef ? _refine.ls_weighting_details ? _refine.ls_weighting_scheme ? _refine.ls_wR_factor_all ? _refine.ls_wR_factor_obs ? _refine.ls_wR_factor_R_free ? _refine.ls_wR_factor_R_work ? _refine.occupancy_max ? _refine.occupancy_min ? _refine.solvent_model_details ? _refine.solvent_model_param_bsol ? _refine.solvent_model_param_ksol ? _refine.ls_R_factor_gt ? _refine.ls_goodness_of_fit_gt ? _refine.ls_goodness_of_fit_ref ? _refine.ls_shift_over_su_max ? _refine.ls_shift_over_su_max_lt ? _refine.ls_shift_over_su_mean ? _refine.ls_shift_over_su_mean_lt ? _refine.pdbx_ls_sigma_I ? _refine.pdbx_ls_sigma_F 1.35 _refine.pdbx_ls_sigma_Fsqd ? _refine.pdbx_data_cutoff_high_absF ? _refine.pdbx_data_cutoff_high_rms_absF ? _refine.pdbx_data_cutoff_low_absF ? _refine.pdbx_isotropic_thermal_model ? _refine.pdbx_ls_cross_valid_method 'FREE R-VALUE' _refine.pdbx_method_to_determine_struct SAD _refine.pdbx_starting_model ? _refine.pdbx_stereochemistry_target_values ? _refine.pdbx_R_Free_selection_details ? _refine.pdbx_stereochem_target_val_spec_case ? _refine.pdbx_overall_ESU_R ? _refine.pdbx_overall_ESU_R_Free ? _refine.pdbx_solvent_vdw_probe_radii 1.11 _refine.pdbx_solvent_ion_probe_radii ? _refine.pdbx_solvent_shrinkage_radii 0.90 _refine.pdbx_real_space_R ? _refine.pdbx_density_correlation ? _refine.pdbx_pd_number_of_powder_patterns ? _refine.pdbx_pd_number_of_points ? _refine.pdbx_pd_meas_number_of_points ? _refine.pdbx_pd_proc_ls_prof_R_factor ? _refine.pdbx_pd_proc_ls_prof_wR_factor ? _refine.pdbx_pd_Marquardt_correlation_coeff ? _refine.pdbx_pd_Fsqrd_R_factor ? _refine.pdbx_pd_ls_matrix_band_width ? _refine.pdbx_overall_phase_error 29.20 _refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? _refine.pdbx_overall_SU_R_free_Blow_DPI ? _refine.pdbx_overall_SU_R_Blow_DPI ? _refine.pdbx_TLS_residual_ADP_flag ? _refine.pdbx_diffrn_id 1 _refine.overall_SU_B ? _refine.overall_SU_ML 0.44 _refine.overall_SU_R_Cruickshank_DPI ? _refine.overall_SU_R_free ? _refine.overall_FOM_free_R_set ? _refine.overall_FOM_work_R_set ? _refine.pdbx_average_fsc_overall ? _refine.pdbx_average_fsc_work ? _refine.pdbx_average_fsc_free ? # _refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 492 _refine_hist.pdbx_number_atoms_nucleic_acid 0 _refine_hist.pdbx_number_atoms_ligand 0 _refine_hist.number_atoms_solvent 7 _refine_hist.number_atoms_total 499 _refine_hist.d_res_high 2.608 _refine_hist.d_res_low 34.645 # loop_ _refine_ls_restr.pdbx_refine_id _refine_ls_restr.criterion _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target _refine_ls_restr.number _refine_ls_restr.rejects _refine_ls_restr.type _refine_ls_restr.weight _refine_ls_restr.pdbx_restraint_function 'X-RAY DIFFRACTION' ? 0.004 ? 503 ? f_bond_d ? ? 'X-RAY DIFFRACTION' ? 1.283 ? 666 ? f_angle_d ? ? 'X-RAY DIFFRACTION' ? 31.985 ? 369 ? f_dihedral_angle_d ? ? 'X-RAY DIFFRACTION' ? 0.206 ? 84 ? f_chiral_restr ? ? 'X-RAY DIFFRACTION' ? 0.002 ? 76 ? f_plane_restr ? ? # loop_ _refine_ls_shell.pdbx_refine_id _refine_ls_shell.d_res_high _refine_ls_shell.d_res_low _refine_ls_shell.number_reflns_all _refine_ls_shell.number_reflns_obs _refine_ls_shell.number_reflns_R_free _refine_ls_shell.number_reflns_R_work _refine_ls_shell.percent_reflns_obs _refine_ls_shell.percent_reflns_R_free _refine_ls_shell.R_factor_all _refine_ls_shell.R_factor_obs _refine_ls_shell.R_factor_R_free _refine_ls_shell.R_factor_R_free_error _refine_ls_shell.R_factor_R_work _refine_ls_shell.redundancy_reflns_all _refine_ls_shell.redundancy_reflns_obs _refine_ls_shell.wR_factor_all _refine_ls_shell.wR_factor_obs _refine_ls_shell.wR_factor_R_free _refine_ls_shell.wR_factor_R_work _refine_ls_shell.pdbx_total_number_of_bins_used _refine_ls_shell.pdbx_phase_error _refine_ls_shell.pdbx_fsc_work _refine_ls_shell.pdbx_fsc_free 'X-RAY DIFFRACTION' 2.6079 2.8702 . . 142 1234 100.00 . . . 0.3812 . 0.3189 . . . . . . . . . . 'X-RAY DIFFRACTION' 2.8702 3.2853 . . 141 1241 100.00 . . . 0.3154 . 0.2890 . . . . . . . . . . 'X-RAY DIFFRACTION' 3.2853 4.1380 . . 138 1237 100.00 . . . 0.3027 . 0.2566 . . . . . . . . . . 'X-RAY DIFFRACTION' 4.1380 34.6479 . . 140 1247 100.00 . . . 0.2310 . 0.2029 . . . . . . . . . . # _struct.entry_id 6DR6 _struct.title 'X-ray crystallographic structure of a covalent trimer derived from A-beta 17_36 containing the F20Cha point mutation' _struct.pdbx_descriptor ORT-CYS-VAL-PHE-XXX-CYS-GLU-ASP-ORT-ALA-ILE-ILE-GLY-LEU-ORA-VAL _struct.pdbx_model_details ? _struct.pdbx_formula_weight ? _struct.pdbx_formula_weight_method ? _struct.pdbx_model_type_details ? _struct.pdbx_CASP_flag N # _struct_keywords.entry_id 6DR6 _struct_keywords.text 'Amyloid, Alzheimers Disease, Abeta, oligomer, DE NOVO PROTEIN' _struct_keywords.pdbx_keywords 'DE NOVO PROTEIN' # loop_ _struct_asym.id _struct_asym.pdbx_blank_PDB_chainid_flag _struct_asym.pdbx_modified _struct_asym.entity_id _struct_asym.details A N N 1 ? B N N 1 ? C N N 1 ? D N N 1 ? E N N 2 ? F N N 2 ? G N N 2 ? # 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 2 SG ? ? ? 1_555 C CYS 6 SG ? ? A CYS 2 B CYS 6 1_555 ? ? ? ? ? ? ? 2.032 ? disulf2 disulf ? ? A CYS 6 SG ? ? ? 1_555 D CYS 2 SG ? ? A CYS 6 C CYS 2 1_555 ? ? ? ? ? ? ? 2.033 ? disulf3 disulf ? ? C CYS 2 SG ? ? ? 1_555 D CYS 6 SG ? ? B CYS 2 C CYS 6 1_555 ? ? ? ? ? ? ? 2.033 ? disulf4 disulf ? ? B CYS 2 SG ? ? ? 1_555 B CYS 6 SG ? ? D CYS 2 D CYS 6 2_665 ? ? ? ? ? ? ? 2.028 ? covale1 covale both ? A ORN 1 NE ? ? ? 1_555 A VAL 16 C ? ? A ORN 1 A VAL 16 1_555 ? ? ? ? ? ? ? 1.379 ? covale2 covale both ? A ORN 1 C ? ? ? 1_555 A CYS 2 N ? ? A ORN 1 A CYS 2 1_555 ? ? ? ? ? ? ? 1.372 ? covale3 covale one ? A PHE 4 C ? ? ? 1_555 A H7V 5 N ? ? A PHE 4 A H7V 5 1_555 ? ? ? ? ? ? ? 1.334 ? covale4 covale both ? A H7V 5 C ? ? ? 1_555 A CYS 6 N ? ? A H7V 5 A CYS 6 1_555 ? ? ? ? ? ? ? 1.331 ? covale5 covale both ? A ASP 8 C ? ? ? 1_555 A ORN 9 NE ? ? A ASP 8 A ORN 9 1_555 ? ? ? ? ? ? ? 1.378 ? covale6 covale both ? A ORN 9 C ? ? ? 1_555 A ALA 10 N ? ? A ORN 9 A ALA 10 1_555 ? ? ? ? ? ? ? 1.373 ? covale7 covale both ? A LEU 14 C ? ? ? 1_555 A ORN 15 N ? ? A LEU 14 A ORN 15 1_555 ? ? ? ? ? ? ? 1.330 ? covale8 covale both ? A ORN 15 C ? ? ? 1_555 A VAL 16 N ? ? A ORN 15 A VAL 16 1_555 ? ? ? ? ? ? ? 1.327 ? covale9 covale both ? B ORN 1 NE ? ? ? 1_555 B VAL 16 C ? ? D ORN 1 D VAL 16 1_555 ? ? ? ? ? ? ? 1.377 ? covale10 covale both ? B ORN 1 C ? ? ? 1_555 B CYS 2 N ? ? D ORN 1 D CYS 2 1_555 ? ? ? ? ? ? ? 1.373 ? covale11 covale one ? B PHE 4 C ? ? ? 1_555 B H7V 5 N ? ? D PHE 4 D H7V 5 1_555 ? ? ? ? ? ? ? 1.333 ? covale12 covale both ? B H7V 5 C ? ? ? 1_555 B CYS 6 N ? ? D H7V 5 D CYS 6 1_555 ? ? ? ? ? ? ? 1.329 ? covale13 covale both ? B ASP 8 C ? ? ? 1_555 B ORN 9 NE ? ? D ASP 8 D ORN 9 1_555 ? ? ? ? ? ? ? 1.377 ? covale14 covale both ? B ORN 9 C ? ? ? 1_555 B ALA 10 N ? ? D ORN 9 D ALA 10 1_555 ? ? ? ? ? ? ? 1.375 ? covale15 covale both ? B LEU 14 C ? ? ? 1_555 B ORN 15 N ? ? D LEU 14 D ORN 15 1_555 ? ? ? ? ? ? ? 1.332 ? covale16 covale both ? B ORN 15 C ? ? ? 1_555 B VAL 16 N ? ? D ORN 15 D VAL 16 1_555 ? ? ? ? ? ? ? 1.328 ? covale17 covale both ? C ORN 1 NE ? ? ? 1_555 C VAL 16 C ? ? B ORN 1 B VAL 16 1_555 ? ? ? ? ? ? ? 1.378 ? covale18 covale both ? C ORN 1 C ? ? ? 1_555 C CYS 2 N ? ? B ORN 1 B CYS 2 1_555 ? ? ? ? ? ? ? 1.371 ? covale19 covale one ? C PHE 4 C ? ? ? 1_555 C H7V 5 N ? ? B PHE 4 B H7V 5 1_555 ? ? ? ? ? ? ? 1.335 ? covale20 covale both ? C H7V 5 C ? ? ? 1_555 C CYS 6 N ? ? B H7V 5 B CYS 6 1_555 ? ? ? ? ? ? ? 1.330 ? covale21 covale both ? C ASP 8 C ? ? ? 1_555 C ORN 9 NE ? ? B ASP 8 B ORN 9 1_555 ? ? ? ? ? ? ? 1.377 ? covale22 covale both ? C ORN 9 C ? ? ? 1_555 C ALA 10 N ? ? B ORN 9 B ALA 10 1_555 ? ? ? ? ? ? ? 1.373 ? covale23 covale both ? C LEU 14 C ? ? ? 1_555 C ORN 15 N ? ? B LEU 14 B ORN 15 1_555 ? ? ? ? ? ? ? 1.329 ? covale24 covale both ? C ORN 15 C ? ? ? 1_555 C VAL 16 N ? ? B ORN 15 B VAL 16 1_555 ? ? ? ? ? ? ? 1.325 ? covale25 covale both ? D ORN 1 NE ? ? ? 1_555 D VAL 16 C ? ? C ORN 1 C VAL 16 1_555 ? ? ? ? ? ? ? 1.377 ? covale26 covale both ? D ORN 1 C ? ? ? 1_555 D CYS 2 N ? ? C ORN 1 C CYS 2 1_555 ? ? ? ? ? ? ? 1.373 ? covale27 covale one ? D PHE 4 C ? ? ? 1_555 D H7V 5 N ? ? C PHE 4 C H7V 5 1_555 ? ? ? ? ? ? ? 1.334 ? covale28 covale both ? D H7V 5 C ? ? ? 1_555 D CYS 6 N ? ? C H7V 5 C CYS 6 1_555 ? ? ? ? ? ? ? 1.327 ? covale29 covale both ? D ASP 8 C ? ? ? 1_555 D ORN 9 NE ? ? C ASP 8 C ORN 9 1_555 ? ? ? ? ? ? ? 1.378 ? covale30 covale both ? D ORN 9 C ? ? ? 1_555 D ALA 10 N ? ? C ORN 9 C ALA 10 1_555 ? ? ? ? ? ? ? 1.373 ? covale31 covale both ? D LEU 14 C ? ? ? 1_555 D ORN 15 N ? ? C LEU 14 C ORN 15 1_555 ? ? ? ? ? ? ? 1.331 ? covale32 covale both ? D ORN 15 C ? ? ? 1_555 D VAL 16 N ? ? C ORN 15 C VAL 16 1_555 ? ? ? ? ? ? ? 1.326 ? # 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 AA1 ? 4 ? AA2 ? 4 ? AA3 ? 4 ? AA4 ? 2 ? # loop_ _struct_sheet_order.sheet_id _struct_sheet_order.range_id_1 _struct_sheet_order.range_id_2 _struct_sheet_order.offset _struct_sheet_order.sense AA1 1 2 ? anti-parallel AA1 2 3 ? anti-parallel AA1 3 4 ? anti-parallel AA2 1 2 ? anti-parallel AA2 2 3 ? anti-parallel AA2 3 4 ? anti-parallel AA3 1 2 ? anti-parallel AA3 2 3 ? anti-parallel AA3 3 4 ? anti-parallel AA4 1 2 ? anti-parallel # loop_ _struct_sheet_range.sheet_id _struct_sheet_range.id _struct_sheet_range.beg_label_comp_id _struct_sheet_range.beg_label_asym_id _struct_sheet_range.beg_label_seq_id _struct_sheet_range.pdbx_beg_PDB_ins_code _struct_sheet_range.end_label_comp_id _struct_sheet_range.end_label_asym_id _struct_sheet_range.end_label_seq_id _struct_sheet_range.pdbx_end_PDB_ins_code _struct_sheet_range.beg_auth_comp_id _struct_sheet_range.beg_auth_asym_id _struct_sheet_range.beg_auth_seq_id _struct_sheet_range.end_auth_comp_id _struct_sheet_range.end_auth_asym_id _struct_sheet_range.end_auth_seq_id AA1 1 ILE A 11 ? VAL A 16 ? ILE A 11 VAL A 16 AA1 2 CYS A 2 ? GLU A 7 ? CYS A 2 GLU A 7 AA1 3 CYS C 2 ? GLU C 7 ? CYS B 2 GLU B 7 AA1 4 ILE C 11 ? VAL C 16 ? ILE B 11 VAL B 16 AA2 1 ILE A 11 ? VAL A 16 ? ILE A 11 VAL A 16 AA2 2 CYS A 2 ? GLU A 7 ? CYS A 2 GLU A 7 AA2 3 CYS D 2 ? GLU D 7 ? CYS C 2 GLU C 7 AA2 4 ILE D 11 ? VAL D 16 ? ILE C 11 VAL C 16 AA3 1 ILE C 11 ? VAL C 16 ? ILE B 11 VAL B 16 AA3 2 CYS C 2 ? GLU C 7 ? CYS B 2 GLU B 7 AA3 3 CYS D 2 ? GLU D 7 ? CYS C 2 GLU C 7 AA3 4 ILE D 11 ? VAL D 16 ? ILE C 11 VAL C 16 AA4 1 VAL B 3 ? GLU B 7 ? VAL D 3 GLU D 7 AA4 2 ILE B 11 ? ORN B 15 ? ILE D 11 ORN D 15 # loop_ _pdbx_struct_sheet_hbond.sheet_id _pdbx_struct_sheet_hbond.range_id_1 _pdbx_struct_sheet_hbond.range_id_2 _pdbx_struct_sheet_hbond.range_1_label_atom_id _pdbx_struct_sheet_hbond.range_1_label_comp_id _pdbx_struct_sheet_hbond.range_1_label_asym_id _pdbx_struct_sheet_hbond.range_1_label_seq_id _pdbx_struct_sheet_hbond.range_1_PDB_ins_code _pdbx_struct_sheet_hbond.range_1_auth_atom_id _pdbx_struct_sheet_hbond.range_1_auth_comp_id _pdbx_struct_sheet_hbond.range_1_auth_asym_id _pdbx_struct_sheet_hbond.range_1_auth_seq_id _pdbx_struct_sheet_hbond.range_2_label_atom_id _pdbx_struct_sheet_hbond.range_2_label_comp_id _pdbx_struct_sheet_hbond.range_2_label_asym_id _pdbx_struct_sheet_hbond.range_2_label_seq_id _pdbx_struct_sheet_hbond.range_2_PDB_ins_code _pdbx_struct_sheet_hbond.range_2_auth_atom_id _pdbx_struct_sheet_hbond.range_2_auth_comp_id _pdbx_struct_sheet_hbond.range_2_auth_asym_id _pdbx_struct_sheet_hbond.range_2_auth_seq_id AA1 1 2 O ILE A 12 ? O ILE A 12 N CYS A 6 ? N CYS A 6 AA1 2 3 N VAL A 3 ? N VAL A 3 O H7V C 5 ? O H7V B 5 AA1 3 4 N PHE C 4 ? N PHE B 4 O LEU C 14 ? O LEU B 14 AA2 1 2 O ILE A 12 ? O ILE A 12 N CYS A 6 ? N CYS A 6 AA2 2 3 N H7V A 5 ? N H7V A 5 O VAL D 3 ? O VAL C 3 AA2 3 4 N CYS D 6 ? N CYS C 6 O ILE D 12 ? O ILE C 12 AA3 1 2 O LEU C 14 ? O LEU B 14 N PHE C 4 ? N PHE B 4 AA3 2 3 N VAL C 3 ? N VAL B 3 O H7V D 5 ? O H7V C 5 AA3 3 4 N CYS D 6 ? N CYS C 6 O ILE D 12 ? O ILE C 12 AA4 1 2 N CYS B 6 ? N CYS D 6 O ILE B 12 ? O ILE D 12 # _atom_sites.entry_id 6DR6 _atom_sites.fract_transf_matrix[1][1] 0.017224 _atom_sites.fract_transf_matrix[1][2] 0.009944 _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] 0.019889 _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] 0.010459 _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 H 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 HETATM 1 N N . ORN A 1 1 ? 2.589 20.047 54.576 1.00 60.98 ? 1 ORN A N 1 HETATM 2 C CA . ORN A 1 1 ? 3.479 19.845 53.403 1.00 58.94 ? 1 ORN A CA 1 HETATM 3 C CB . ORN A 1 1 ? 2.960 18.698 52.518 1.00 58.18 ? 1 ORN A CB 1 HETATM 4 C CG . ORN A 1 1 ? 3.061 17.305 53.164 1.00 60.71 ? 1 ORN A CG 1 HETATM 5 C CD . ORN A 1 1 ? 4.208 16.415 52.604 1.00 63.70 ? 1 ORN A CD 1 HETATM 6 N NE . ORN A 1 1 ? 4.229 16.366 51.141 1.00 61.94 ? 1 ORN A NE 1 HETATM 7 C C . ORN A 1 1 ? 3.577 21.131 52.556 1.00 56.55 ? 1 ORN A C 1 HETATM 8 O O . ORN A 1 1 ? 2.968 22.160 52.856 1.00 58.01 ? 1 ORN A O 1 HETATM 9 H H1 . ORN A 1 1 ? 2.757 20.930 55.064 1.00 72.46 ? 1 ORN A H1 1 HETATM 10 H H2 . ORN A 1 1 ? 1.595 20.056 54.332 1.00 72.46 ? 1 ORN A H2 1 HETATM 11 H H3 . ORN A 1 1 ? 2.687 19.319 55.288 1.00 72.46 ? 1 ORN A H3 1 HETATM 12 H HA . ORN A 1 1 ? 4.473 19.642 53.813 1.00 70.01 ? 1 ORN A HA 1 HETATM 13 H HB2 . ORN A 1 1 ? 1.910 18.881 52.251 1.00 69.10 ? 1 ORN A HB2 1 HETATM 14 H HB3 . ORN A 1 1 ? 3.582 18.673 51.612 1.00 69.10 ? 1 ORN A HB3 1 HETATM 15 H HG2 . ORN A 1 1 ? 3.223 17.438 54.239 1.00 72.13 ? 1 ORN A HG2 1 HETATM 16 H HG3 . ORN A 1 1 ? 2.110 16.780 53.018 1.00 72.13 ? 1 ORN A HG3 1 HETATM 17 H HD2 . ORN A 1 1 ? 4.064 15.396 52.977 1.00 76.59 ? 1 ORN A HD2 1 HETATM 18 H HD3 . ORN A 1 1 ? 5.162 16.817 52.955 1.00 76.59 ? 1 ORN A HD3 1 HETATM 19 H HE1 . ORN A 1 1 ? 3.607 15.686 50.709 1.00 74.47 ? 1 ORN A HE1 1 ATOM 20 N N . CYS A 1 2 ? 4.386 21.039 51.452 1.00 55.06 ? 2 CYS A N 1 ATOM 21 C CA . CYS A 1 2 ? 4.581 22.155 50.539 1.00 53.16 ? 2 CYS A CA 1 ATOM 22 C C . CYS A 1 2 ? 3.996 21.809 49.175 1.00 51.34 ? 2 CYS A C 1 ATOM 23 O O . CYS A 1 2 ? 3.824 20.636 48.845 1.00 51.67 ? 2 CYS A O 1 ATOM 24 C CB . CYS A 1 2 ? 6.067 22.495 50.417 1.00 53.65 ? 2 CYS A CB 1 ATOM 25 S SG . CYS A 1 2 ? 6.894 22.794 51.999 1.00 56.43 ? 2 CYS A SG 1 ATOM 26 H H . CYS A 1 2 ? 4.813 20.328 51.226 1.00 65.35 ? 2 CYS A H 1 ATOM 27 H HA . CYS A 1 2 ? 4.117 22.935 50.881 1.00 63.75 ? 2 CYS A HA 1 ATOM 28 H HB2 . CYS A 1 2 ? 6.521 21.755 49.982 1.00 64.52 ? 2 CYS A HB2 1 ATOM 29 H HB3 . CYS A 1 2 ? 6.160 23.297 49.879 1.00 64.52 ? 2 CYS A HB3 1 ATOM 30 N N . VAL A 1 3 ? 3.682 22.836 48.388 1.00 54.16 ? 3 VAL A N 1 ATOM 31 C CA . VAL A 1 3 ? 3.126 22.666 47.051 1.00 58.52 ? 3 VAL A CA 1 ATOM 32 C C . VAL A 1 3 ? 4.095 23.282 46.052 1.00 57.77 ? 3 VAL A C 1 ATOM 33 O O . VAL A 1 3 ? 4.482 24.448 46.190 1.00 63.44 ? 3 VAL A O 1 ATOM 34 C CB . VAL A 1 3 ? 1.724 23.296 46.933 1.00 55.13 ? 3 VAL A CB 1 ATOM 35 C CG1 . VAL A 1 3 ? 1.740 24.750 47.379 1.00 64.02 ? 3 VAL A CG1 1 ATOM 36 C CG2 . VAL A 1 3 ? 1.197 23.175 45.508 1.00 60.03 ? 3 VAL A CG2 1 ATOM 37 H H . VAL A 1 3 ? 3.785 23.659 48.614 1.00 65.14 ? 3 VAL A H 1 ATOM 38 H HA . VAL A 1 3 ? 3.049 21.719 46.856 1.00 70.37 ? 3 VAL A HA 1 ATOM 39 H HB . VAL A 1 3 ? 1.116 22.815 47.515 1.00 66.29 ? 3 VAL A HB 1 ATOM 40 H HG11 . VAL A 1 3 ? 0.846 25.116 47.292 1.00 76.97 ? 3 VAL A HG11 1 ATOM 41 H HG12 . VAL A 1 3 ? 2.028 24.793 48.304 1.00 76.97 ? 3 VAL A HG12 1 ATOM 42 H HG13 . VAL A 1 3 ? 2.357 25.245 46.817 1.00 76.97 ? 3 VAL A HG13 1 ATOM 43 H HG21 . VAL A 1 3 ? 0.316 23.578 45.462 1.00 72.18 ? 3 VAL A HG21 1 ATOM 44 H HG22 . VAL A 1 3 ? 1.803 23.635 44.907 1.00 72.18 ? 3 VAL A HG22 1 ATOM 45 H HG23 . VAL A 1 3 ? 1.144 22.236 45.270 1.00 72.18 ? 3 VAL A HG23 1 ATOM 46 N N . PHE A 1 4 ? 4.488 22.495 45.054 1.00 60.92 ? 4 PHE A N 1 ATOM 47 C CA . PHE A 1 4 ? 5.433 22.941 44.036 1.00 66.73 ? 4 PHE A CA 1 ATOM 48 C C . PHE A 1 4 ? 4.817 22.801 42.645 1.00 61.69 ? 4 PHE A C 1 ATOM 49 O O . PHE A 1 4 ? 3.935 21.967 42.447 1.00 64.12 ? 4 PHE A O 1 ATOM 50 C CB . PHE A 1 4 ? 6.733 22.135 44.127 1.00 78.28 ? 4 PHE A CB 1 ATOM 51 C CG . PHE A 1 4 ? 7.360 22.146 45.492 1.00 79.11 ? 4 PHE A CG 1 ATOM 52 C CD1 . PHE A 1 4 ? 8.101 23.234 45.923 1.00 80.12 ? 4 PHE A CD1 1 ATOM 53 C CD2 . PHE A 1 4 ? 7.214 21.063 46.340 1.00 82.33 ? 4 PHE A CD2 1 ATOM 54 C CE1 . PHE A 1 4 ? 8.679 23.242 47.177 1.00 82.14 ? 4 PHE A CE1 1 ATOM 55 C CE2 . PHE A 1 4 ? 7.791 21.065 47.594 1.00 90.45 ? 4 PHE A CE2 1 ATOM 56 C CZ . PHE A 1 4 ? 8.525 22.155 48.014 1.00 88.08 ? 4 PHE A CZ 1 ATOM 57 H H . PHE A 1 4 ? 4.217 21.686 44.943 1.00 73.24 ? 4 PHE A H 1 ATOM 58 H HA . PHE A 1 4 ? 5.644 23.877 44.183 1.00 80.22 ? 4 PHE A HA 1 ATOM 59 H HB2 . PHE A 1 4 ? 6.544 21.212 43.895 1.00 94.07 ? 4 PHE A HB2 1 ATOM 60 H HB3 . PHE A 1 4 ? 7.375 22.506 43.503 1.00 94.07 ? 4 PHE A HB3 1 ATOM 61 H HD1 . PHE A 1 4 ? 8.207 23.969 45.362 1.00 96.29 ? 4 PHE A HD1 1 ATOM 62 H HD2 . PHE A 1 4 ? 6.721 20.325 46.062 1.00 98.94 ? 4 PHE A HD2 1 ATOM 63 H HE1 . PHE A 1 4 ? 9.174 23.979 47.457 1.00 98.72 ? 4 PHE A HE1 1 ATOM 64 H HE2 . PHE A 1 4 ? 7.685 20.331 48.156 1.00 108.69 ? 4 PHE A HE2 1 ATOM 65 H HZ . PHE A 1 4 ? 8.913 22.158 48.859 1.00 105.84 ? 4 PHE A HZ 1 HETATM 66 N N . H7V A 1 5 ? 5.272 23.606 41.684 1.00 66.38 ? 5 H7V A N 1 HETATM 67 C CA . H7V A 1 5 ? 4.724 23.528 40.338 1.00 69.10 ? 5 H7V A CA 1 HETATM 68 C C . H7V A 1 5 ? 5.434 22.772 39.530 1.00 67.54 ? 5 H7V A C 1 HETATM 69 O O . H7V A 1 5 ? 6.345 23.227 38.925 1.00 73.65 ? 5 H7V A O 1 HETATM 70 C CB . H7V A 1 5 ? 4.424 24.872 39.678 1.00 75.34 ? 5 H7V A CB 1 HETATM 71 C C01 . H7V A 1 5 ? 3.838 25.907 40.648 1.00 82.65 ? 5 H7V A C01 1 HETATM 72 C C02 . H7V A 1 5 ? 2.634 25.384 41.421 1.00 87.28 ? 5 H7V A C02 1 HETATM 73 C C03 . H7V A 1 5 ? 2.214 26.393 42.488 1.00 88.56 ? 5 H7V A C03 1 HETATM 74 C C04 . H7V A 1 5 ? 2.085 27.841 41.997 1.00 86.61 ? 5 H7V A C04 1 HETATM 75 C C05 . H7V A 1 5 ? 3.013 28.267 40.852 1.00 85.93 ? 5 H7V A C05 1 HETATM 76 C C06 . H7V A 1 5 ? 3.375 27.114 39.846 1.00 84.38 ? 5 H7V A C06 1 HETATM 77 C C07 . H7V A 1 5 ? 6.518 24.373 41.669 1.00 66.44 ? 5 H7V A C07 1 HETATM 78 H HA . H7V A 1 5 ? 3.839 23.158 40.483 1.00 83.07 ? 5 H7V A HA 1 HETATM 79 H HB2 . H7V A 1 5 ? 3.791 24.730 38.956 1.00 90.55 ? 5 H7V A HB2 1 HETATM 80 H HB1 . H7V A 1 5 ? 5.246 25.226 39.305 1.00 90.55 ? 5 H7V A HB1 1 HETATM 81 H H07 . H7V A 1 5 ? 4.523 26.186 41.276 1.00 99.32 ? 5 H7V A H07 1 HETATM 82 H H09 . H7V A 1 5 ? 2.869 24.545 41.849 1.00 104.88 ? 5 H7V A H09 1 HETATM 83 H H10 . H7V A 1 5 ? 1.897 25.241 40.807 1.00 104.88 ? 5 H7V A H10 1 HETATM 84 H H11 . H7V A 1 5 ? 2.870 26.372 43.201 1.00 106.42 ? 5 H7V A H11 1 HETATM 85 H H12 . H7V A 1 5 ? 1.356 26.116 42.847 1.00 106.42 ? 5 H7V A H12 1 HETATM 86 H H14 . H7V A 1 5 ? 1.170 27.975 41.703 1.00 104.08 ? 5 H7V A H14 1 HETATM 87 H H13 . H7V A 1 5 ? 2.253 28.427 42.751 1.00 104.08 ? 5 H7V A H13 1 HETATM 88 H H16 . H7V A 1 5 ? 2.581 28.980 40.357 1.00 103.26 ? 5 H7V A H16 1 HETATM 89 H H15 . H7V A 1 5 ? 3.836 28.607 41.237 1.00 103.26 ? 5 H7V A H15 1 HETATM 90 H H17 . H7V A 1 5 ? 2.591 26.878 39.325 1.00 101.40 ? 5 H7V A H17 1 HETATM 91 H H18 . H7V A 1 5 ? 4.088 27.407 39.258 1.00 101.40 ? 5 H7V A H18 1 HETATM 92 H H04 . H7V A 1 5 ? 7.080 24.062 40.942 1.00 79.87 ? 5 H7V A H04 1 HETATM 93 H H03 . H7V A 1 5 ? 6.982 24.251 42.512 1.00 79.87 ? 5 H7V A H03 1 HETATM 94 H H02 . H7V A 1 5 ? 6.317 25.314 41.544 1.00 79.87 ? 5 H7V A H02 1 ATOM 95 N N . CYS A 1 6 ? 5.060 21.499 39.423 1.00 49.21 ? 6 CYS A N 1 ATOM 96 C CA . CYS A 1 6 ? 5.874 20.516 38.713 1.00 51.10 ? 6 CYS A CA 1 ATOM 97 C C . CYS A 1 6 ? 5.205 19.993 37.440 1.00 52.95 ? 6 CYS A C 1 ATOM 98 O O . CYS A 1 6 ? 4.043 20.292 37.167 1.00 53.88 ? 6 CYS A O 1 ATOM 99 C CB . CYS A 1 6 ? 6.200 19.347 39.643 1.00 51.88 ? 6 CYS A CB 1 ATOM 100 S SG . CYS A 1 6 ? 6.943 19.840 41.218 1.00 55.85 ? 6 CYS A SG 1 ATOM 101 H H . CYS A 1 6 ? 4.335 21.178 39.756 1.00 58.33 ? 6 CYS A H 1 ATOM 102 H HA . CYS A 1 6 ? 6.712 20.933 38.456 1.00 60.61 ? 6 CYS A HA 1 ATOM 103 H HB2 . CYS A 1 6 ? 5.379 18.868 39.840 1.00 61.54 ? 6 CYS A HB2 1 ATOM 104 H HB3 . CYS A 1 6 ? 6.824 18.756 39.194 1.00 61.54 ? 6 CYS A HB3 1 ATOM 105 N N . GLU A 1 7 ? 5.953 19.206 36.672 1.00 68.73 ? 7 GLU A N 1 ATOM 106 C CA . GLU A 1 7 ? 5.497 18.693 35.390 1.00 70.29 ? 7 GLU A CA 1 ATOM 107 C C . GLU A 1 7 ? 4.796 17.345 35.552 1.00 75.04 ? 7 GLU A C 1 ATOM 108 O O . GLU A 1 7 ? 4.882 16.683 36.588 1.00 77.03 ? 7 GLU A O 1 ATOM 109 C CB . GLU A 1 7 ? 6.673 18.555 34.423 1.00 84.36 ? 7 GLU A CB 1 ATOM 110 C CG . GLU A 1 7 ? 6.937 19.782 33.570 1.00 99.58 ? 7 GLU A CG 1 ATOM 111 C CD . GLU A 1 7 ? 8.117 19.594 32.636 1.00 108.43 ? 7 GLU A CD 1 ATOM 112 O OE1 . GLU A 1 7 ? 9.159 19.077 33.089 1.00 109.90 ? 7 GLU A OE1 1 ATOM 113 O OE2 . GLU A 1 7 ? 7.998 19.954 31.446 1.00 111.94 ? 7 GLU A OE2 1 ATOM 114 H H . GLU A 1 7 ? 6.748 18.951 36.880 1.00 82.62 ? 7 GLU A H 1 ATOM 115 H HA . GLU A 1 7 ? 4.862 19.318 35.006 1.00 84.49 ? 7 GLU A HA 1 ATOM 116 H HB2 . GLU A 1 7 ? 7.477 18.375 34.936 1.00 101.37 ? 7 GLU A HB2 1 ATOM 117 H HB3 . GLU A 1 7 ? 6.496 17.813 33.824 1.00 101.37 ? 7 GLU A HB3 1 ATOM 118 H HG2 . GLU A 1 7 ? 6.152 19.969 33.031 1.00 119.63 ? 7 GLU A HG2 1 ATOM 119 H HG3 . GLU A 1 7 ? 7.129 20.536 34.150 1.00 119.63 ? 7 GLU A HG3 1 ATOM 120 N N . ASP A 1 8 ? 4.098 16.942 34.494 1.00 109.94 ? 8 ASP A N 1 ATOM 121 C CA . ASP A 1 8 ? 3.426 15.647 34.448 1.00 114.17 ? 8 ASP A CA 1 ATOM 122 C C . ASP A 1 8 ? 3.080 15.306 33.000 1.00 115.41 ? 8 ASP A C 1 ATOM 123 O O . ASP A 1 8 ? 1.908 15.232 32.630 1.00 112.98 ? 8 ASP A O 1 ATOM 124 C CB . ASP A 1 8 ? 2.166 15.658 35.319 1.00 110.05 ? 8 ASP A CB 1 ATOM 125 C CG . ASP A 1 8 ? 1.559 14.276 35.492 1.00 115.88 ? 8 ASP A CG 1 ATOM 126 O OD1 . ASP A 1 8 ? 1.334 13.583 34.477 1.00 119.55 ? 8 ASP A OD1 1 ATOM 127 O OD2 . ASP A 1 8 ? 1.311 13.879 36.650 1.00 119.09 ? 8 ASP A OD2 1 ATOM 128 H H . ASP A 1 8 ? 3.997 17.409 33.779 1.00 132.07 ? 8 ASP A H 1 ATOM 129 H HA . ASP A 1 8 ? 4.024 14.963 34.787 1.00 137.14 ? 8 ASP A HA 1 ATOM 130 H HB2 . ASP A 1 8 ? 2.393 15.998 36.199 1.00 132.20 ? 8 ASP A HB2 1 ATOM 131 H HB3 . ASP A 1 8 ? 1.500 16.229 34.904 1.00 132.20 ? 8 ASP A HB3 1 HETATM 132 N N . ORN A 1 9 ? 4.839 19.374 28.933 1.00 118.51 ? 9 ORN A N 1 HETATM 133 C CA . ORN A 1 9 ? 3.821 18.287 28.928 1.00 121.01 ? 9 ORN A CA 1 HETATM 134 C CB . ORN A 1 9 ? 4.391 17.022 29.611 1.00 122.94 ? 9 ORN A CB 1 HETATM 135 C CG . ORN A 1 9 ? 3.335 15.955 29.992 1.00 121.96 ? 9 ORN A CG 1 HETATM 136 C CD . ORN A 1 9 ? 3.962 14.778 30.750 1.00 122.05 ? 9 ORN A CD 1 HETATM 137 N NE . ORN A 1 9 ? 4.149 15.103 32.155 1.00 120.35 ? 9 ORN A NE 1 HETATM 138 C C . ORN A 1 9 ? 2.524 18.736 29.643 1.00 121.27 ? 9 ORN A C 1 HETATM 139 O O . ORN A 1 9 ? 1.450 18.819 29.044 1.00 124.84 ? 9 ORN A O 1 HETATM 140 H H . ORN A 1 9 ? 4.452 20.291 28.698 1.00 142.35 ? 9 ORN A H 1 HETATM 141 H HA . ORN A 1 9 ? 3.580 18.116 27.875 1.00 145.36 ? 9 ORN A HA 1 HETATM 142 H HB2 . ORN A 1 9 ? 5.117 16.552 28.931 1.00 147.67 ? 9 ORN A HB2 1 HETATM 143 H HB3 . ORN A 1 9 ? 4.890 17.328 30.541 1.00 147.67 ? 9 ORN A HB3 1 HETATM 144 H HG2 . ORN A 1 9 ? 2.575 16.424 30.626 1.00 146.49 ? 9 ORN A HG2 1 HETATM 145 H HG3 . ORN A 1 9 ? 2.856 15.580 29.081 1.00 146.49 ? 9 ORN A HG3 1 HETATM 146 H HD2 . ORN A 1 9 ? 4.938 14.556 30.308 1.00 146.60 ? 9 ORN A HD2 1 HETATM 147 H HD3 . ORN A 1 9 ? 3.296 13.913 30.671 1.00 146.60 ? 9 ORN A HD3 1 HETATM 148 H HE1 . ORN A 1 9 ? 5.115 15.170 32.468 1.00 144.57 ? 9 ORN A HE1 1 ATOM 149 N N . ALA A 1 10 ? 2.651 19.022 30.980 1.00 92.91 ? 10 ALA A N 1 ATOM 150 C CA . ALA A 1 10 ? 1.510 19.438 31.783 1.00 81.86 ? 10 ALA A CA 1 ATOM 151 C C . ALA A 1 10 ? 1.964 19.867 33.180 1.00 78.63 ? 10 ALA A C 1 ATOM 152 O O . ALA A 1 10 ? 2.418 19.044 33.975 1.00 84.71 ? 10 ALA A O 1 ATOM 153 C CB . ALA A 1 10 ? 0.498 18.304 31.869 1.00 77.82 ? 10 ALA A CB 1 ATOM 154 H H . ALA A 1 10 ? 3.387 18.963 31.421 1.00 111.64 ? 10 ALA A H 1 ATOM 155 H HA . ALA A 1 10 ? 1.080 20.197 31.359 1.00 98.38 ? 10 ALA A HA 1 ATOM 156 H HB1 . ALA A 1 10 ? -0.256 18.594 32.406 1.00 93.52 ? 10 ALA A HB1 1 ATOM 157 H HB2 . ALA A 1 10 ? 0.199 18.080 30.974 1.00 93.52 ? 10 ALA A HB2 1 ATOM 158 H HB3 . ALA A 1 10 ? 0.921 17.534 32.280 1.00 93.52 ? 10 ALA A HB3 1 ATOM 159 N N . ILE A 1 11 ? 1.835 21.159 33.473 1.00 57.79 ? 11 ILE A N 1 ATOM 160 C CA . ILE A 1 11 ? 2.339 21.745 34.712 1.00 55.66 ? 11 ILE A CA 1 ATOM 161 C C . ILE A 1 11 ? 1.175 21.902 35.684 1.00 55.80 ? 11 ILE A C 1 ATOM 162 O O . ILE A 1 11 ? 0.170 22.547 35.365 1.00 61.02 ? 11 ILE A O 1 ATOM 163 C CB . ILE A 1 11 ? 3.031 23.092 34.450 1.00 51.63 ? 11 ILE A CB 1 ATOM 164 C CG1 . ILE A 1 11 ? 4.185 22.900 33.461 1.00 55.52 ? 11 ILE A CG1 1 ATOM 165 C CG2 . ILE A 1 11 ? 3.539 23.695 35.756 1.00 49.88 ? 11 ILE A CG2 1 ATOM 166 C CD1 . ILE A 1 11 ? 4.854 24.187 33.013 1.00 66.78 ? 11 ILE A CD1 1 ATOM 167 H H . ILE A 1 11 ? 1.450 21.729 32.957 1.00 69.49 ? 11 ILE A H 1 ATOM 168 H HA . ILE A 1 11 ? 2.987 21.143 35.110 1.00 66.94 ? 11 ILE A HA 1 ATOM 169 H HB . ILE A 1 11 ? 2.385 23.701 34.058 1.00 61.24 ? 11 ILE A HB 1 ATOM 170 H HG12 . ILE A 1 11 ? 4.864 22.347 33.880 1.00 66.77 ? 11 ILE A HG12 1 ATOM 171 H HG13 . ILE A 1 11 ? 3.845 22.454 32.669 1.00 66.77 ? 11 ILE A HG13 1 ATOM 172 H HG21 . ILE A 1 11 ? 3.971 24.542 35.565 1.00 59.14 ? 11 ILE A HG21 1 ATOM 173 H HG22 . ILE A 1 11 ? 2.787 23.832 36.353 1.00 59.14 ? 11 ILE A HG22 1 ATOM 174 H HG23 . ILE A 1 11 ? 4.175 23.083 36.159 1.00 59.14 ? 11 ILE A HG23 1 ATOM 175 H HD11 . ILE A 1 11 ? 5.568 23.972 32.392 1.00 80.28 ? 11 ILE A HD11 1 ATOM 176 H HD12 . ILE A 1 11 ? 4.194 24.749 32.577 1.00 80.28 ? 11 ILE A HD12 1 ATOM 177 H HD13 . ILE A 1 11 ? 5.215 24.642 33.790 1.00 80.28 ? 11 ILE A HD13 1 ATOM 178 N N . ILE A 1 12 ? 1.323 21.330 36.879 1.00 49.46 ? 12 ILE A N 1 ATOM 179 C CA . ILE A 1 12 ? 0.277 21.300 37.894 1.00 48.39 ? 12 ILE A CA 1 ATOM 180 C C . ILE A 1 12 ? 0.905 21.580 39.252 1.00 47.39 ? 12 ILE A C 1 ATOM 181 O O . ILE A 1 12 ? 2.124 21.716 39.386 1.00 47.53 ? 12 ILE A O 1 ATOM 182 C CB . ILE A 1 12 ? -0.477 19.951 37.914 1.00 55.90 ? 12 ILE A CB 1 ATOM 183 C CG1 . ILE A 1 12 ? 0.499 18.768 37.987 1.00 75.96 ? 12 ILE A CG1 1 ATOM 184 C CG2 . ILE A 1 12 ? -1.355 19.822 36.690 1.00 54.98 ? 12 ILE A CG2 1 ATOM 185 C CD1 . ILE A 1 12 ? 0.923 18.377 39.394 1.00 89.21 ? 12 ILE A CD1 1 ATOM 186 H H . ILE A 1 12 ? 2.047 20.939 37.129 1.00 58.63 ? 12 ILE A H 1 ATOM 187 H HA . ILE A 1 12 ? -0.366 22.002 37.708 1.00 57.35 ? 12 ILE A HA 1 ATOM 188 H HB . ILE A 1 12 ? -1.044 19.930 38.701 1.00 67.22 ? 12 ILE A HB 1 ATOM 189 H HG12 . ILE A 1 12 ? 0.077 17.994 37.582 1.00 91.29 ? 12 ILE A HG12 1 ATOM 190 H HG13 . ILE A 1 12 ? 1.301 18.998 37.493 1.00 91.29 ? 12 ILE A HG13 1 ATOM 191 H HG21 . ILE A 1 12 ? -1.819 18.971 36.723 1.00 66.12 ? 12 ILE A HG21 1 ATOM 192 H HG22 . ILE A 1 12 ? -1.998 20.549 36.685 1.00 66.12 ? 12 ILE A HG22 1 ATOM 193 H HG23 . ILE A 1 12 ? -0.799 19.867 35.897 1.00 66.12 ? 12 ILE A HG23 1 ATOM 194 H HD11 . ILE A 1 12 ? 1.535 17.627 39.342 1.00 107.19 ? 12 ILE A HD11 1 ATOM 195 H HD12 . ILE A 1 12 ? 1.362 19.134 39.812 1.00 107.19 ? 12 ILE A HD12 1 ATOM 196 H HD13 . ILE A 1 12 ? 0.135 18.128 39.902 1.00 107.19 ? 12 ILE A HD13 1 ATOM 197 N N . GLY A 1 13 ? 0.053 21.660 40.275 1.00 48.13 ? 13 GLY A N 1 ATOM 198 C CA . GLY A 1 13 ? 0.514 21.773 41.647 1.00 46.43 ? 13 GLY A CA 1 ATOM 199 C C . GLY A 1 13 ? 0.629 20.399 42.289 1.00 48.48 ? 13 GLY A C 1 ATOM 200 O O . GLY A 1 13 ? -0.242 19.547 42.125 1.00 50.36 ? 13 GLY A O 1 ATOM 201 H H . GLY A 1 13 ? -0.803 21.652 40.194 1.00 57.89 ? 13 GLY A H 1 ATOM 202 H HA2 . GLY A 1 13 ? 1.383 22.203 41.668 1.00 55.45 ? 13 GLY A HA2 1 ATOM 203 H HA3 . GLY A 1 13 ? -0.112 22.308 42.161 1.00 55.45 ? 13 GLY A HA3 1 ATOM 204 N N . LEU A 1 14 ? 1.721 20.197 43.021 1.00 51.75 ? 14 LEU A N 1 ATOM 205 C CA . LEU A 1 14 ? 2.005 18.903 43.636 1.00 50.20 ? 14 LEU A CA 1 ATOM 206 C C . LEU A 1 14 ? 2.378 19.056 45.107 1.00 54.54 ? 14 LEU A C 1 ATOM 207 O O . LEU A 1 14 ? 3.294 19.805 45.445 1.00 58.26 ? 14 LEU A O 1 ATOM 208 C CB . LEU A 1 14 ? 3.137 18.199 42.886 1.00 52.61 ? 14 LEU A CB 1 ATOM 209 C CG . LEU A 1 14 ? 2.898 16.743 42.478 1.00 54.95 ? 14 LEU A CG 1 ATOM 210 C CD1 . LEU A 1 14 ? 4.125 16.193 41.766 1.00 56.75 ? 14 LEU A CD1 1 ATOM 211 C CD2 . LEU A 1 14 ? 2.544 15.879 43.681 1.00 62.86 ? 14 LEU A CD2 1 ATOM 212 H H . LEU A 1 14 ? 2.317 20.796 43.177 1.00 62.24 ? 14 LEU A H 1 ATOM 213 H HA . LEU A 1 14 ? 1.214 18.345 43.582 1.00 60.39 ? 14 LEU A HA 1 ATOM 214 H HB2 . LEU A 1 14 ? 3.318 18.697 42.074 1.00 63.28 ? 14 LEU A HB2 1 ATOM 215 H HB3 . LEU A 1 14 ? 3.926 18.211 43.451 1.00 63.28 ? 14 LEU A HB3 1 ATOM 216 H HG . LEU A 1 14 ? 2.154 16.709 41.858 1.00 66.08 ? 14 LEU A HG 1 ATOM 217 H HD11 . LEU A 1 14 ? 3.957 15.271 41.515 1.00 68.25 ? 14 LEU A HD11 1 ATOM 218 H HD12 . LEU A 1 14 ? 4.295 16.727 40.974 1.00 68.25 ? 14 LEU A HD12 1 ATOM 219 H HD13 . LEU A 1 14 ? 4.885 16.239 42.367 1.00 68.25 ? 14 LEU A HD13 1 ATOM 220 H HD21 . LEU A 1 14 ? 2.400 14.967 43.384 1.00 75.58 ? 14 LEU A HD21 1 ATOM 221 H HD22 . LEU A 1 14 ? 3.275 15.909 44.317 1.00 75.58 ? 14 LEU A HD22 1 ATOM 222 H HD23 . LEU A 1 14 ? 1.735 16.225 44.090 1.00 75.58 ? 14 LEU A HD23 1 HETATM 223 N N . ORN A 1 15 ? 1.672 18.338 45.976 1.00 67.70 ? 15 ORN A N 1 HETATM 224 C CA . ORN A 1 15 ? 1.932 18.387 47.255 1.00 73.44 ? 15 ORN A CA 1 HETATM 225 C CB . ORN A 1 15 ? 0.655 18.457 48.057 1.00 80.36 ? 15 ORN A CB 1 HETATM 226 C CG . ORN A 1 15 ? -0.121 17.159 47.992 1.00 81.00 ? 15 ORN A CG 1 HETATM 227 C CD . ORN A 1 15 ? -1.513 17.388 48.543 1.00 75.32 ? 15 ORN A CD 1 HETATM 228 N NE . ORN A 1 15 ? -1.436 17.775 49.916 1.00 73.97 ? 15 ORN A NE 1 HETATM 229 C C . ORN A 1 15 ? 2.787 17.405 47.601 1.00 73.72 ? 15 ORN A C 1 HETATM 230 O O . ORN A 1 15 ? 2.554 16.270 47.237 1.00 81.17 ? 15 ORN A O 1 HETATM 231 H H . ORN A 1 15 ? 0.989 17.793 45.706 1.00 81.39 ? 15 ORN A H 1 HETATM 232 H HA . ORN A 1 15 ? 2.328 19.254 47.483 1.00 88.27 ? 15 ORN A HA 1 HETATM 233 H HB2 . ORN A 1 15 ? 0.097 19.176 47.701 1.00 96.58 ? 15 ORN A HB2 1 HETATM 234 H HB3 . ORN A 1 15 ? 0.872 18.654 48.990 1.00 96.58 ? 15 ORN A HB3 1 HETATM 235 H HG2 . ORN A 1 15 ? 0.335 16.476 48.523 1.00 97.34 ? 15 ORN A HG2 1 HETATM 236 H HG3 . ORN A 1 15 ? -0.184 16.863 47.062 1.00 97.34 ? 15 ORN A HG3 1 HETATM 237 H HD2 . ORN A 1 15 ? -2.032 16.560 48.468 1.00 90.53 ? 15 ORN A HD2 1 HETATM 238 H HD3 . ORN A 1 15 ? -1.954 18.096 48.029 1.00 90.53 ? 15 ORN A HD3 1 HETATM 239 H HE1 . ORN A 1 15 ? -2.282 17.921 50.241 1.00 88.90 ? 15 ORN A HE1 1 HETATM 240 H HE2 . ORN A 1 15 ? -1.033 17.108 50.401 1.00 88.90 ? 15 ORN A HE2 1 HETATM 241 H HN3 . ORN A 1 15 ? -0.944 18.547 49.990 1.00 88.90 ? 15 ORN A HN3 1 ATOM 242 N N . VAL A 1 16 ? 3.856 17.718 48.323 1.00 68.63 ? 16 VAL A N 1 ATOM 243 C CA . VAL A 1 16 ? 5.013 17.033 48.890 1.00 71.23 ? 16 VAL A CA 1 ATOM 244 C C . VAL A 1 16 ? 5.065 17.182 50.409 1.00 69.62 ? 16 VAL A C 1 ATOM 245 O O . VAL A 1 16 ? 5.822 18.000 50.934 1.00 66.16 ? 16 VAL A O 1 ATOM 246 C CB . VAL A 1 16 ? 6.319 17.561 48.255 1.00 71.41 ? 16 VAL A CB 1 ATOM 247 C CG1 . VAL A 1 16 ? 7.541 16.840 48.825 1.00 71.92 ? 16 VAL A CG1 1 ATOM 248 C CG2 . VAL A 1 16 ? 6.274 17.414 46.741 1.00 71.79 ? 16 VAL A CG2 1 ATOM 249 H H . VAL A 1 16 ? 3.844 18.566 48.471 1.00 82.50 ? 16 VAL A H 1 ATOM 250 H HA . VAL A 1 16 ? 4.946 16.087 48.687 1.00 85.61 ? 16 VAL A HA 1 ATOM 251 H HB . VAL A 1 16 ? 6.408 18.505 48.460 1.00 85.83 ? 16 VAL A HB 1 ATOM 252 H HG11 . VAL A 1 16 ? 8.340 17.195 48.406 1.00 86.45 ? 16 VAL A HG11 1 ATOM 253 H HG12 . VAL A 1 16 ? 7.575 16.987 49.783 1.00 86.45 ? 16 VAL A HG12 1 ATOM 254 H HG13 . VAL A 1 16 ? 7.462 15.891 48.638 1.00 86.45 ? 16 VAL A HG13 1 ATOM 255 H HG21 . VAL A 1 16 ? 7.103 17.751 46.367 1.00 86.29 ? 16 VAL A HG21 1 ATOM 256 H HG22 . VAL A 1 16 ? 6.168 16.476 46.519 1.00 86.29 ? 16 VAL A HG22 1 ATOM 257 H HG23 . VAL A 1 16 ? 5.524 17.923 46.397 1.00 86.29 ? 16 VAL A HG23 1 HETATM 258 N N . ORN B 1 1 ? 10.715 27.376 27.250 1.00 99.29 ? 1 ORN D N 1 HETATM 259 C CA . ORN B 1 1 ? 9.427 27.747 26.611 1.00 95.40 ? 1 ORN D CA 1 HETATM 260 C CB . ORN B 1 1 ? 8.646 26.494 26.196 1.00 93.61 ? 1 ORN D CB 1 HETATM 261 C CG . ORN B 1 1 ? 9.515 25.409 25.528 1.00 102.79 ? 1 ORN D CG 1 HETATM 262 C CD . ORN B 1 1 ? 8.706 24.220 24.951 1.00 102.14 ? 1 ORN D CD 1 HETATM 263 N NE . ORN B 1 1 ? 7.294 24.297 25.307 1.00 107.51 ? 1 ORN D NE 1 HETATM 264 C C . ORN B 1 1 ? 8.563 28.600 27.569 1.00 91.90 ? 1 ORN D C 1 HETATM 265 O O . ORN B 1 1 ? 9.037 29.125 28.579 1.00 94.51 ? 1 ORN D O 1 HETATM 266 H H1 . ORN B 1 1 ? 10.622 26.634 27.948 1.00 119.29 ? 1 ORN D H1 1 HETATM 267 H H2 . ORN B 1 1 ? 11.413 27.035 26.585 1.00 119.29 ? 1 ORN D H2 1 HETATM 268 H H3 . ORN B 1 1 ? 11.164 28.155 27.739 1.00 119.29 ? 1 ORN D H3 1 HETATM 269 H HA . ORN B 1 1 ? 9.692 28.373 25.755 1.00 114.62 ? 1 ORN D HA 1 HETATM 270 H HB2 . ORN B 1 1 ? 8.202 26.048 27.097 1.00 112.48 ? 1 ORN D HB2 1 HETATM 271 H HB3 . ORN B 1 1 ? 7.858 26.785 25.488 1.00 112.48 ? 1 ORN D HB3 1 HETATM 272 H HG2 . ORN B 1 1 ? 10.088 25.870 24.715 1.00 123.49 ? 1 ORN D HG2 1 HETATM 273 H HG3 . ORN B 1 1 ? 10.220 25.020 26.272 1.00 123.49 ? 1 ORN D HG3 1 HETATM 274 H HD2 . ORN B 1 1 ? 8.786 24.243 23.861 1.00 122.71 ? 1 ORN D HD2 1 HETATM 275 H HD3 . ORN B 1 1 ? 9.119 23.288 25.348 1.00 122.71 ? 1 ORN D HD3 1 HETATM 276 H HE1 . ORN B 1 1 ? 7.017 23.803 26.153 1.00 129.16 ? 1 ORN D HE1 1 ATOM 277 N N . CYS B 1 2 ? 7.243 28.731 27.215 1.00 72.93 ? 2 CYS D N 1 ATOM 278 C CA . CYS B 1 2 ? 6.302 29.495 28.024 1.00 66.70 ? 2 CYS D CA 1 ATOM 279 C C . CYS B 1 2 ? 5.323 28.560 28.721 1.00 64.64 ? 2 CYS D C 1 ATOM 280 O O . CYS B 1 2 ? 5.360 27.346 28.524 1.00 65.25 ? 2 CYS D O 1 ATOM 281 C CB . CYS B 1 2 ? 5.542 30.503 27.162 1.00 66.71 ? 2 CYS D CB 1 ATOM 282 S SG . CYS B 1 2 ? 6.581 31.786 26.448 1.00 68.73 ? 2 CYS D SG 1 ATOM 283 H H . CYS B 1 2 ? 6.891 28.370 26.519 1.00 87.66 ? 2 CYS D H 1 ATOM 284 H HA . CYS B 1 2 ? 6.790 29.985 28.704 1.00 80.18 ? 2 CYS D HA 1 ATOM 285 H HB2 . CYS B 1 2 ? 5.114 30.029 26.433 1.00 80.19 ? 2 CYS D HB2 1 ATOM 286 H HB3 . CYS B 1 2 ? 4.870 30.937 27.710 1.00 80.19 ? 2 CYS D HB3 1 ATOM 287 N N . VAL B 1 3 ? 4.447 29.132 29.543 1.00 63.91 ? 3 VAL D N 1 ATOM 288 C CA . VAL B 1 3 ? 3.402 28.361 30.205 1.00 68.62 ? 3 VAL D CA 1 ATOM 289 C C . VAL B 1 3 ? 2.147 29.218 30.305 1.00 62.19 ? 3 VAL D C 1 ATOM 290 O O . VAL B 1 3 ? 2.132 30.246 30.992 1.00 59.57 ? 3 VAL D O 1 ATOM 291 C CB . VAL B 1 3 ? 3.859 27.861 31.590 1.00 88.69 ? 3 VAL D CB 1 ATOM 292 C CG1 . VAL B 1 3 ? 4.327 29.018 32.470 1.00 100.71 ? 3 VAL D CG1 1 ATOM 293 C CG2 . VAL B 1 3 ? 2.743 27.073 32.270 1.00 97.59 ? 3 VAL D CG2 1 ATOM 294 H H . VAL B 1 3 ? 4.438 29.971 29.735 1.00 76.84 ? 3 VAL D H 1 ATOM 295 H HA . VAL B 1 3 ? 3.191 27.586 29.662 1.00 82.49 ? 3 VAL D HA 1 ATOM 296 H HB . VAL B 1 3 ? 4.611 27.261 31.469 1.00 106.57 ? 3 VAL D HB 1 ATOM 297 H HG11 . VAL B 1 3 ? 4.607 28.666 33.330 1.00 121.00 ? 3 VAL D HG11 1 ATOM 298 H HG12 . VAL B 1 3 ? 5.072 29.462 32.036 1.00 121.00 ? 3 VAL D HG12 1 ATOM 299 H HG13 . VAL B 1 3 ? 3.593 29.640 32.589 1.00 121.00 ? 3 VAL D HG13 1 ATOM 300 H HG21 . VAL B 1 3 ? 3.055 26.770 33.137 1.00 117.25 ? 3 VAL D HG21 1 ATOM 301 H HG22 . VAL B 1 3 ? 1.971 27.650 32.379 1.00 117.25 ? 3 VAL D HG22 1 ATOM 302 H HG23 . VAL B 1 3 ? 2.513 26.311 31.716 1.00 117.25 ? 3 VAL D HG23 1 ATOM 303 N N . PHE B 1 4 ? 1.093 28.805 29.611 1.00 60.37 ? 4 PHE D N 1 ATOM 304 C CA . PHE B 1 4 ? -0.179 29.511 29.651 1.00 62.66 ? 4 PHE D CA 1 ATOM 305 C C . PHE B 1 4 ? -1.167 28.712 30.493 1.00 59.52 ? 4 PHE D C 1 ATOM 306 O O . PHE B 1 4 ? -1.061 27.488 30.562 1.00 56.09 ? 4 PHE D O 1 ATOM 307 C CB . PHE B 1 4 ? -0.728 29.716 28.238 1.00 66.85 ? 4 PHE D CB 1 ATOM 308 C CG . PHE B 1 4 ? 0.311 30.127 27.237 1.00 79.94 ? 4 PHE D CG 1 ATOM 309 C CD1 . PHE B 1 4 ? 0.736 31.441 27.156 1.00 86.07 ? 4 PHE D CD1 1 ATOM 310 C CD2 . PHE B 1 4 ? 0.856 29.196 26.371 1.00 89.89 ? 4 PHE D CD2 1 ATOM 311 C CE1 . PHE B 1 4 ? 1.690 31.818 26.231 1.00 91.43 ? 4 PHE D CE1 1 ATOM 312 C CE2 . PHE B 1 4 ? 1.808 29.566 25.445 1.00 92.06 ? 4 PHE D CE2 1 ATOM 313 C CZ . PHE B 1 4 ? 2.226 30.878 25.374 1.00 94.00 ? 4 PHE D CZ 1 ATOM 314 H H . PHE B 1 4 ? 1.090 28.110 29.105 1.00 72.58 ? 4 PHE D H 1 ATOM 315 H HA . PHE B 1 4 ? -0.055 30.380 30.063 1.00 75.34 ? 4 PHE D HA 1 ATOM 316 H HB2 . PHE B 1 4 ? -1.121 28.884 27.932 1.00 80.36 ? 4 PHE D HB2 1 ATOM 317 H HB3 . PHE B 1 4 ? -1.405 30.410 28.264 1.00 80.36 ? 4 PHE D HB3 1 ATOM 318 H HD1 . PHE B 1 4 ? 0.377 32.078 27.731 1.00 103.43 ? 4 PHE D HD1 1 ATOM 319 H HD2 . PHE B 1 4 ? 0.577 28.309 26.414 1.00 108.01 ? 4 PHE D HD2 1 ATOM 320 H HE1 . PHE B 1 4 ? 1.970 32.703 26.185 1.00 109.85 ? 4 PHE D HE1 1 ATOM 321 H HE2 . PHE B 1 4 ? 2.168 28.931 24.869 1.00 110.61 ? 4 PHE D HE2 1 ATOM 322 H HZ . PHE B 1 4 ? 2.869 31.129 24.751 1.00 112.94 ? 4 PHE D HZ 1 HETATM 323 N N . H7V B 1 5 ? -2.125 29.386 31.129 1.00 75.91 ? 5 H7V D N 1 HETATM 324 C CA . H7V B 1 5 ? -3.095 28.669 31.938 1.00 72.72 ? 5 H7V D CA 1 HETATM 325 C C . H7V B 1 5 ? -4.157 28.331 31.247 1.00 70.56 ? 5 H7V D C 1 HETATM 326 O O . H7V B 1 5 ? -5.113 29.028 31.217 1.00 73.06 ? 5 H7V D O 1 HETATM 327 C CB . H7V B 1 5 ? -3.488 29.339 33.251 1.00 75.73 ? 5 H7V D CB 1 HETATM 328 C C01 . H7V B 1 5 ? -2.278 29.953 33.965 1.00 85.58 ? 5 H7V D C01 1 HETATM 329 C C02 . H7V B 1 5 ? -2.732 30.527 35.302 1.00 86.40 ? 5 H7V D C02 1 HETATM 330 C C03 . H7V B 1 5 ? -1.594 31.323 35.936 1.00 88.57 ? 5 H7V D C03 1 HETATM 331 C C04 . H7V B 1 5 ? -0.351 30.454 36.129 1.00 90.86 ? 5 H7V D C04 1 HETATM 332 C C05 . H7V B 1 5 ? 0.044 29.724 34.845 1.00 91.78 ? 5 H7V D C05 1 HETATM 333 C C06 . H7V B 1 5 ? -1.177 28.932 34.244 1.00 92.78 ? 5 H7V D C06 1 HETATM 334 C C07 . H7V B 1 5 ? -2.635 30.721 30.809 1.00 74.70 ? 5 H7V D C07 1 HETATM 335 H HA . H7V B 1 5 ? -2.600 27.888 32.232 1.00 87.40 ? 5 H7V D HA 1 HETATM 336 H HB2 . H7V B 1 5 ? -3.895 28.678 33.833 1.00 91.02 ? 5 H7V D HB2 1 HETATM 337 H HB1 . H7V B 1 5 ? -4.134 30.038 33.067 1.00 91.02 ? 5 H7V D HB1 1 HETATM 338 H H07 . H7V B 1 5 ? -1.914 30.669 33.421 1.00 102.84 ? 5 H7V D H07 1 HETATM 339 H H09 . H7V B 1 5 ? -3.493 31.112 35.159 1.00 103.82 ? 5 H7V D H09 1 HETATM 340 H H10 . H7V B 1 5 ? -2.985 29.801 35.894 1.00 103.82 ? 5 H7V D H10 1 HETATM 341 H H11 . H7V B 1 5 ? -1.371 32.070 35.359 1.00 106.43 ? 5 H7V D H11 1 HETATM 342 H H12 . H7V B 1 5 ? -1.884 31.657 36.799 1.00 106.43 ? 5 H7V D H12 1 HETATM 343 H H14 . H7V B 1 5 ? 0.387 31.019 36.409 1.00 109.18 ? 5 H7V D H14 1 HETATM 344 H H13 . H7V B 1 5 ? -0.531 29.797 36.820 1.00 109.18 ? 5 H7V D H13 1 HETATM 345 H H16 . H7V B 1 5 ? 0.351 30.374 34.193 1.00 110.28 ? 5 H7V D H16 1 HETATM 346 H H15 . H7V B 1 5 ? 0.760 29.101 35.041 1.00 110.28 ? 5 H7V D H15 1 HETATM 347 H H17 . H7V B 1 5 ? -0.913 28.497 33.418 1.00 111.47 ? 5 H7V D H17 1 HETATM 348 H H18 . H7V B 1 5 ? -1.491 28.275 34.885 1.00 111.47 ? 5 H7V D H18 1 HETATM 349 H H04 . H7V B 1 5 ? -3.554 30.651 30.505 1.00 89.78 ? 5 H7V D H04 1 HETATM 350 H H03 . H7V B 1 5 ? -2.092 31.116 30.110 1.00 89.78 ? 5 H7V D H03 1 HETATM 351 H H02 . H7V B 1 5 ? -2.599 31.280 31.601 1.00 89.78 ? 5 H7V D H02 1 ATOM 352 N N . CYS B 1 6 ? -4.087 27.172 30.601 1.00 62.25 ? 6 CYS D N 1 ATOM 353 C CA . CYS B 1 6 ? -5.137 26.747 29.683 1.00 60.04 ? 6 CYS D CA 1 ATOM 354 C C . CYS B 1 6 ? -5.989 25.631 30.271 1.00 55.08 ? 6 CYS D C 1 ATOM 355 O O . CYS B 1 6 ? -5.663 25.059 31.310 1.00 59.09 ? 6 CYS D O 1 ATOM 356 C CB . CYS B 1 6 ? -4.530 26.292 28.356 1.00 64.90 ? 6 CYS D CB 1 ATOM 357 S SG . CYS B 1 6 ? -3.522 27.553 27.550 1.00 66.76 ? 6 CYS D SG 1 ATOM 358 H H . CYS B 1 6 ? -3.439 26.611 30.676 1.00 74.85 ? 6 CYS D H 1 ATOM 359 H HA . CYS B 1 6 ? -5.719 27.501 29.502 1.00 72.19 ? 6 CYS D HA 1 ATOM 360 H HB2 . CYS B 1 6 ? -3.966 25.520 28.518 1.00 78.02 ? 6 CYS D HB2 1 ATOM 361 H HB3 . CYS B 1 6 ? -5.248 26.054 27.749 1.00 78.02 ? 6 CYS D HB3 1 ATOM 362 N N . GLU B 1 7 ? -7.085 25.329 29.582 1.00 56.95 ? 7 GLU D N 1 ATOM 363 C CA . GLU B 1 7 ? -8.080 24.371 30.045 1.00 66.29 ? 7 GLU D CA 1 ATOM 364 C C . GLU B 1 7 ? -8.138 23.203 29.071 1.00 67.52 ? 7 GLU D C 1 ATOM 365 O O . GLU B 1 7 ? -8.400 23.398 27.879 1.00 69.87 ? 7 GLU D O 1 ATOM 366 C CB . GLU B 1 7 ? -9.447 25.048 30.170 1.00 84.29 ? 7 GLU D CB 1 ATOM 367 C CG . GLU B 1 7 ? -10.622 24.110 30.386 1.00 99.05 ? 7 GLU D CG 1 ATOM 368 C CD . GLU B 1 7 ? -11.942 24.852 30.470 1.00 109.63 ? 7 GLU D CD 1 ATOM 369 O OE1 . GLU B 1 7 ? -12.578 24.822 31.544 1.00 110.18 ? 7 GLU D OE1 1 ATOM 370 O OE2 . GLU B 1 7 ? -12.339 25.475 29.462 1.00 117.23 ? 7 GLU D OE2 1 ATOM 371 H H . GLU B 1 7 ? -7.279 25.677 28.820 1.00 68.49 ? 7 GLU D H 1 ATOM 372 H HA . GLU B 1 7 ? -7.823 24.033 30.917 1.00 79.70 ? 7 GLU D HA 1 ATOM 373 H HB2 . GLU B 1 7 ? -9.420 25.658 30.924 1.00 101.29 ? 7 GLU D HB2 1 ATOM 374 H HB3 . GLU B 1 7 ? -9.619 25.547 29.356 1.00 101.29 ? 7 GLU D HB3 1 ATOM 375 H HG2 . GLU B 1 7 ? -10.672 23.488 29.642 1.00 119.01 ? 7 GLU D HG2 1 ATOM 376 H HG3 . GLU B 1 7 ? -10.494 23.626 31.217 1.00 119.01 ? 7 GLU D HG3 1 ATOM 377 N N . ASP B 1 8 ? -7.881 22.000 29.576 1.00 82.54 ? 8 ASP D N 1 ATOM 378 C CA . ASP B 1 8 ? -8.136 20.778 28.820 1.00 100.83 ? 8 ASP D CA 1 ATOM 379 C C . ASP B 1 8 ? -9.541 20.315 29.165 1.00 96.74 ? 8 ASP D C 1 ATOM 380 O O . ASP B 1 8 ? -9.727 19.323 29.871 1.00 75.03 ? 8 ASP D O 1 ATOM 381 C CB . ASP B 1 8 ? -7.109 19.692 29.145 1.00 108.36 ? 8 ASP D CB 1 ATOM 382 C CG . ASP B 1 8 ? -5.749 19.969 28.533 1.00 118.03 ? 8 ASP D CG 1 ATOM 383 O OD1 . ASP B 1 8 ? -5.599 21.007 27.855 1.00 120.49 ? 8 ASP D OD1 1 ATOM 384 O OD2 . ASP B 1 8 ? -4.829 19.146 28.725 1.00 112.98 ? 8 ASP D OD2 1 ATOM 385 H H . ASP B 1 8 ? -7.555 21.863 30.360 1.00 99.19 ? 8 ASP D H 1 ATOM 386 H HA . ASP B 1 8 ? -8.096 20.968 27.869 1.00 121.14 ? 8 ASP D HA 1 ATOM 387 H HB2 . ASP B 1 8 ? -6.999 19.639 30.108 1.00 130.18 ? 8 ASP D HB2 1 ATOM 388 H HB3 . ASP B 1 8 ? -7.426 18.843 28.800 1.00 130.18 ? 8 ASP D HB3 1 HETATM 389 N N . ORN B 1 9 ? -13.526 18.795 32.987 1.00 148.48 ? 9 ORN D N 1 HETATM 390 C CA . ORN B 1 9 ? -12.531 19.614 32.245 1.00 147.45 ? 9 ORN D CA 1 HETATM 391 C CB . ORN B 1 9 ? -13.237 20.408 31.128 1.00 157.83 ? 9 ORN D CB 1 HETATM 392 C CG . ORN B 1 9 ? -12.321 21.335 30.319 1.00 161.85 ? 9 ORN D CG 1 HETATM 393 C CD . ORN B 1 9 ? -11.945 20.766 28.944 1.00 161.31 ? 9 ORN D CD 1 HETATM 394 N NE . ORN B 1 9 ? -10.566 21.082 28.659 1.00 150.65 ? 9 ORN D NE 1 HETATM 395 C C . ORN B 1 9 ? -11.781 20.554 33.243 1.00 139.05 ? 9 ORN D C 1 HETATM 396 O O . ORN B 1 9 ? -12.358 21.470 33.834 1.00 144.27 ? 9 ORN D O 1 HETATM 397 H H . ORN B 1 9 ? -13.860 17.987 32.457 1.00 178.32 ? 9 ORN D H 1 HETATM 398 H HA . ORN B 1 9 ? -11.802 18.900 31.848 1.00 177.09 ? 9 ORN D HA 1 HETATM 399 H HB2 . ORN B 1 9 ? -13.663 19.680 30.423 1.00 189.54 ? 9 ORN D HB2 1 HETATM 400 H HB3 . ORN B 1 9 ? -14.037 21.021 31.566 1.00 189.54 ? 9 ORN D HB3 1 HETATM 401 H HG2 . ORN B 1 9 ? -12.842 22.287 30.167 1.00 194.36 ? 9 ORN D HG2 1 HETATM 402 H HG3 . ORN B 1 9 ? -11.406 21.524 30.893 1.00 194.36 ? 9 ORN D HG3 1 HETATM 403 H HD2 . ORN B 1 9 ? -12.585 21.220 28.181 1.00 193.71 ? 9 ORN D HD2 1 HETATM 404 H HD3 . ORN B 1 9 ? -12.065 19.679 28.963 1.00 193.71 ? 9 ORN D HD3 1 HETATM 405 H HE1 . ORN B 1 9 ? -10.405 21.910 28.089 1.00 180.93 ? 9 ORN D HE1 1 ATOM 406 N N . ALA B 1 10 ? -10.445 20.281 33.421 1.00 79.23 ? 10 ALA D N 1 ATOM 407 C CA . ALA B 1 10 ? -9.603 21.044 34.341 1.00 72.67 ? 10 ALA D CA 1 ATOM 408 C C . ALA B 1 10 ? -8.813 22.170 33.674 1.00 60.71 ? 10 ALA D C 1 ATOM 409 O O . ALA B 1 10 ? -8.600 22.170 32.462 1.00 71.36 ? 10 ALA D O 1 ATOM 410 C CB . ALA B 1 10 ? -8.644 20.098 35.047 1.00 92.19 ? 10 ALA D CB 1 ATOM 411 H H . ALA B 1 10 ? -10.031 19.638 33.027 1.00 95.22 ? 10 ALA D H 1 ATOM 412 H HA . ALA B 1 10 ? -10.171 21.445 35.017 1.00 87.34 ? 10 ALA D HA 1 ATOM 413 H HB1 . ALA B 1 10 ? -8.088 20.609 35.656 1.00 110.77 ? 10 ALA D HB1 1 ATOM 414 H HB2 . ALA B 1 10 ? -9.157 19.440 35.541 1.00 110.77 ? 10 ALA D HB2 1 ATOM 415 H HB3 . ALA B 1 10 ? -8.090 19.657 34.384 1.00 110.77 ? 10 ALA D HB3 1 ATOM 416 N N . ILE B 1 11 ? -8.374 23.125 34.493 1.00 67.92 ? 11 ILE D N 1 ATOM 417 C CA . ILE B 1 11 ? -7.525 24.230 34.061 1.00 61.57 ? 11 ILE D CA 1 ATOM 418 C C . ILE B 1 11 ? -6.112 23.944 34.546 1.00 59.59 ? 11 ILE D C 1 ATOM 419 O O . ILE B 1 11 ? -5.901 23.668 35.733 1.00 57.66 ? 11 ILE D O 1 ATOM 420 C CB . ILE B 1 11 ? -8.030 25.580 34.597 1.00 54.16 ? 11 ILE D CB 1 ATOM 421 C CG1 . ILE B 1 11 ? -9.461 25.836 34.121 1.00 53.77 ? 11 ILE D CG1 1 ATOM 422 C CG2 . ILE B 1 11 ? -7.117 26.714 34.139 1.00 57.40 ? 11 ILE D CG2 1 ATOM 423 C CD1 . ILE B 1 11 ? -10.155 26.972 34.840 1.00 60.36 ? 11 ILE D CD1 1 ATOM 424 H H . ILE B 1 11 ? -8.563 23.153 35.331 1.00 81.65 ? 11 ILE D H 1 ATOM 425 H HA . ILE B 1 11 ? -7.515 24.270 33.092 1.00 74.03 ? 11 ILE D HA 1 ATOM 426 H HB . ILE B 1 11 ? -8.026 25.551 35.567 1.00 65.13 ? 11 ILE D HB 1 ATOM 427 H HG12 . ILE B 1 11 ? -9.441 26.053 33.175 1.00 64.67 ? 11 ILE D HG12 1 ATOM 428 H HG13 . ILE B 1 11 ? -9.985 25.032 34.262 1.00 64.67 ? 11 ILE D HG13 1 ATOM 429 H HG21 . ILE B 1 11 ? -7.455 27.553 34.490 1.00 69.02 ? 11 ILE D HG21 1 ATOM 430 H HG22 . ILE B 1 11 ? -6.221 26.552 34.474 1.00 69.02 ? 11 ILE D HG22 1 ATOM 431 H HG23 . ILE B 1 11 ? -7.108 26.739 33.170 1.00 69.02 ? 11 ILE D HG23 1 ATOM 432 H HD11 . ILE B 1 11 ? -11.051 27.071 34.483 1.00 72.57 ? 11 ILE D HD11 1 ATOM 433 H HD12 . ILE B 1 11 ? -10.196 26.767 35.787 1.00 72.57 ? 11 ILE D HD12 1 ATOM 434 H HD13 . ILE B 1 11 ? -9.650 27.789 34.699 1.00 72.57 ? 11 ILE D HD13 1 ATOM 435 N N . ILE B 1 12 ? -5.147 24.018 33.631 1.00 56.35 ? 12 ILE D N 1 ATOM 436 C CA . ILE B 1 12 ? -3.793 23.549 33.895 1.00 66.67 ? 12 ILE D CA 1 ATOM 437 C C . ILE B 1 12 ? -2.803 24.434 33.147 1.00 58.12 ? 12 ILE D C 1 ATOM 438 O O . ILE B 1 12 ? -3.144 25.090 32.162 1.00 61.66 ? 12 ILE D O 1 ATOM 439 C CB . ILE B 1 12 ? -3.640 22.067 33.478 1.00 87.46 ? 12 ILE D CB 1 ATOM 440 C CG1 . ILE B 1 12 ? -2.209 21.586 33.706 1.00 122.65 ? 12 ILE D CG1 1 ATOM 441 C CG2 . ILE B 1 12 ? -4.046 21.884 32.021 1.00 83.58 ? 12 ILE D CG2 1 ATOM 442 C CD1 . ILE B 1 12 ? -2.042 20.106 33.577 1.00 143.14 ? 12 ILE D CD1 1 ATOM 443 H H . ILE B 1 12 ? -5.254 24.340 32.841 1.00 67.77 ? 12 ILE D H 1 ATOM 444 H HA . ILE B 1 12 ? -3.609 23.619 34.844 1.00 80.14 ? 12 ILE D HA 1 ATOM 445 H HB . ILE B 1 12 ? -4.232 21.532 34.029 1.00 105.09 ? 12 ILE D HB 1 ATOM 446 H HG12 . ILE B 1 12 ? -1.629 22.008 33.053 1.00 147.32 ? 12 ILE D HG12 1 ATOM 447 H HG13 . ILE B 1 12 ? -1.933 21.839 34.601 1.00 147.32 ? 12 ILE D HG13 1 ATOM 448 H HG21 . ILE B 1 12 ? -3.943 20.950 31.779 1.00 100.44 ? 12 ILE D HG21 1 ATOM 449 H HG22 . ILE B 1 12 ? -4.972 22.153 31.915 1.00 100.44 ? 12 ILE D HG22 1 ATOM 450 H HG23 . ILE B 1 12 ? -3.475 22.436 31.463 1.00 100.44 ? 12 ILE D HG23 1 ATOM 451 H HD11 . ILE B 1 12 ? -1.112 19.878 33.735 1.00 171.91 ? 12 ILE D HD11 1 ATOM 452 H HD12 . ILE B 1 12 ? -2.606 19.666 34.232 1.00 171.91 ? 12 ILE D HD12 1 ATOM 453 H HD13 . ILE B 1 12 ? -2.301 19.836 32.682 1.00 171.91 ? 12 ILE D HD13 1 ATOM 454 N N . GLY B 1 13 ? -1.566 24.454 33.636 1.00 55.05 ? 13 GLY D N 1 ATOM 455 C CA . GLY B 1 13 ? -0.493 25.151 32.955 1.00 56.34 ? 13 GLY D CA 1 ATOM 456 C C . GLY B 1 13 ? 0.026 24.370 31.766 1.00 57.78 ? 13 GLY D C 1 ATOM 457 O O . GLY B 1 13 ? 0.530 23.254 31.920 1.00 59.07 ? 13 GLY D O 1 ATOM 458 H H . GLY B 1 13 ? -1.326 24.068 34.366 1.00 65.35 ? 13 GLY D H 1 ATOM 459 H HA2 . GLY B 1 13 ? -0.812 26.012 32.643 1.00 66.90 ? 13 GLY D HA2 1 ATOM 460 H HA3 . GLY B 1 13 ? 0.241 25.299 33.572 1.00 66.90 ? 13 GLY D HA3 1 ATOM 461 N N . LEU B 1 14 ? -0.090 24.947 30.575 1.00 57.93 ? 14 LEU D N 1 ATOM 462 C CA . LEU B 1 14 ? 0.313 24.273 29.346 1.00 59.61 ? 14 LEU D CA 1 ATOM 463 C C . LEU B 1 14 ? 1.682 24.763 28.885 1.00 61.30 ? 14 LEU D C 1 ATOM 464 O O . LEU B 1 14 ? 1.877 25.959 28.679 1.00 61.21 ? 14 LEU D O 1 ATOM 465 C CB . LEU B 1 14 ? -0.726 24.509 28.249 1.00 61.87 ? 14 LEU D CB 1 ATOM 466 C CG . LEU B 1 14 ? -0.716 23.518 27.086 1.00 75.89 ? 14 LEU D CG 1 ATOM 467 C CD1 . LEU B 1 14 ? -1.451 22.244 27.469 1.00 80.45 ? 14 LEU D CD1 1 ATOM 468 C CD2 . LEU B 1 14 ? -1.325 24.144 25.841 1.00 82.08 ? 14 LEU D CD2 1 ATOM 469 H H . LEU B 1 14 ? -0.404 25.739 30.451 1.00 68.80 ? 14 LEU D H 1 ATOM 470 H HA . LEU B 1 14 ? 0.371 23.318 29.509 1.00 70.82 ? 14 LEU D HA 1 ATOM 471 H HB2 . LEU B 1 14 ? -1.608 24.472 28.652 1.00 74.39 ? 14 LEU D HB2 1 ATOM 472 H HB3 . LEU B 1 14 ? -0.580 25.393 27.877 1.00 74.39 ? 14 LEU D HB3 1 ATOM 473 H HG . LEU B 1 14 ? 0.203 23.282 26.882 1.00 91.21 ? 14 LEU D HG 1 ATOM 474 H HD11 . LEU B 1 14 ? -1.432 21.630 26.718 1.00 96.68 ? 14 LEU D HD11 1 ATOM 475 H HD12 . LEU B 1 14 ? -1.010 21.844 28.235 1.00 96.68 ? 14 LEU D HD12 1 ATOM 476 H HD13 . LEU B 1 14 ? -2.369 22.465 27.693 1.00 96.68 ? 14 LEU D HD13 1 ATOM 477 H HD21 . LEU B 1 14 ? -1.305 23.496 25.120 1.00 98.64 ? 14 LEU D HD21 1 ATOM 478 H HD22 . LEU B 1 14 ? -2.241 24.399 26.033 1.00 98.64 ? 14 LEU D HD22 1 ATOM 479 H HD23 . LEU B 1 14 ? -0.807 24.927 25.597 1.00 98.64 ? 14 LEU D HD23 1 HETATM 480 N N . ORN B 1 15 ? 2.622 23.835 28.717 1.00 76.54 ? 15 ORN D N 1 HETATM 481 C CA . ORN B 1 15 ? 3.840 24.160 28.373 1.00 82.60 ? 15 ORN D CA 1 HETATM 482 C CB . ORN B 1 15 ? 4.814 23.375 29.223 1.00 96.15 ? 15 ORN D CB 1 HETATM 483 C CG . ORN B 1 15 ? 6.149 23.187 28.540 1.00 103.01 ? 15 ORN D CG 1 HETATM 484 C CD . ORN B 1 15 ? 7.119 22.559 29.517 1.00 113.10 ? 15 ORN D CD 1 HETATM 485 N NE . ORN B 1 15 ? 8.407 22.454 28.911 1.00 117.47 ? 15 ORN D NE 1 HETATM 486 C C . ORN B 1 15 ? 4.002 24.109 27.034 1.00 86.17 ? 15 ORN D C 1 HETATM 487 O O . ORN B 1 15 ? 3.417 23.229 26.437 1.00 84.83 ? 15 ORN D O 1 HETATM 488 H H . ORN B 1 15 ? 2.443 22.947 28.837 1.00 91.99 ? 15 ORN D H 1 HETATM 489 H HA . ORN B 1 15 ? 4.038 25.070 28.683 1.00 99.26 ? 15 ORN D HA 1 HETATM 490 H HB2 . ORN B 1 15 ? 4.429 22.501 29.437 1.00 115.53 ? 15 ORN D HB2 1 HETATM 491 H HB3 . ORN B 1 15 ? 4.963 23.867 30.055 1.00 115.53 ? 15 ORN D HB3 1 HETATM 492 H HG2 . ORN B 1 15 ? 6.493 24.058 28.257 1.00 123.76 ? 15 ORN D HG2 1 HETATM 493 H HG3 . ORN B 1 15 ? 6.042 22.608 27.759 1.00 123.76 ? 15 ORN D HG3 1 HETATM 494 H HD2 . ORN B 1 15 ? 6.800 21.667 29.767 1.00 135.87 ? 15 ORN D HD2 1 HETATM 495 H HD3 . ORN B 1 15 ? 7.182 23.119 30.319 1.00 135.87 ? 15 ORN D HD3 1 HETATM 496 H HE1 . ORN B 1 15 ? 8.351 21.923 28.164 1.00 141.11 ? 15 ORN D HE1 1 HETATM 497 H HE2 . ORN B 1 15 ? 8.702 23.290 28.671 1.00 141.11 ? 15 ORN D HE2 1 HETATM 498 H HN3 . ORN B 1 15 ? 8.997 22.081 29.508 1.00 141.11 ? 15 ORN D HN3 1 ATOM 499 N N . VAL B 1 16 ? 4.759 25.008 26.415 1.00 102.15 ? 16 VAL D N 1 ATOM 500 C CA . VAL B 1 16 ? 4.939 25.016 24.962 1.00 104.20 ? 16 VAL D CA 1 ATOM 501 C C . VAL B 1 16 ? 6.403 24.992 24.520 1.00 112.33 ? 16 VAL D C 1 ATOM 502 O O . VAL B 1 16 ? 6.749 25.583 23.498 1.00 103.54 ? 16 VAL D O 1 ATOM 503 C CB . VAL B 1 16 ? 4.240 26.247 24.341 1.00 102.25 ? 16 VAL D CB 1 ATOM 504 C CG1 . VAL B 1 16 ? 2.751 26.227 24.650 1.00 102.90 ? 16 VAL D CG1 1 ATOM 505 C CG2 . VAL B 1 16 ? 4.881 27.546 24.838 1.00 102.20 ? 16 VAL D CG2 1 ATOM 506 H H . VAL B 1 16 ? 5.169 25.645 26.822 1.00 122.72 ? 16 VAL D H 1 ATOM 507 H HA . VAL B 1 16 ? 4.513 24.225 24.597 1.00 125.18 ? 16 VAL D HA 1 ATOM 508 H HB . VAL B 1 16 ? 4.345 26.213 23.378 1.00 122.85 ? 16 VAL D HB 1 ATOM 509 H HG11 . VAL B 1 16 ? 2.336 27.007 24.251 1.00 123.62 ? 16 VAL D HG11 1 ATOM 510 H HG12 . VAL B 1 16 ? 2.363 25.419 24.279 1.00 123.62 ? 16 VAL D HG12 1 ATOM 511 H HG13 . VAL B 1 16 ? 2.628 26.242 25.612 1.00 123.62 ? 16 VAL D HG13 1 ATOM 512 H HG21 . VAL B 1 16 ? 4.423 28.299 24.433 1.00 122.78 ? 16 VAL D HG21 1 ATOM 513 H HG22 . VAL B 1 16 ? 4.799 27.589 25.804 1.00 122.78 ? 16 VAL D HG22 1 ATOM 514 H HG23 . VAL B 1 16 ? 5.817 27.553 24.585 1.00 122.78 ? 16 VAL D HG23 1 HETATM 515 N N . ORN C 1 1 ? 17.757 33.319 48.833 1.00 53.04 ? 1 ORN B N 1 HETATM 516 C CA . ORN C 1 1 ? 16.739 32.408 49.419 1.00 46.23 ? 1 ORN B CA 1 HETATM 517 C CB . ORN C 1 1 ? 16.108 33.056 50.662 1.00 41.95 ? 1 ORN B CB 1 HETATM 518 C CG . ORN C 1 1 ? 17.072 33.215 51.853 1.00 44.08 ? 1 ORN B CG 1 HETATM 519 C CD . ORN C 1 1 ? 17.220 31.951 52.736 1.00 45.04 ? 1 ORN B CD 1 HETATM 520 N NE . ORN C 1 1 ? 15.933 31.406 53.150 1.00 44.05 ? 1 ORN B NE 1 HETATM 521 C C . ORN C 1 1 ? 15.625 32.082 48.405 1.00 46.88 ? 1 ORN B C 1 HETATM 522 O O . ORN C 1 1 ? 15.426 32.778 47.405 1.00 47.44 ? 1 ORN B O 1 HETATM 523 H H1 . ORN C 1 1 ? 18.043 33.051 47.887 1.00 63.80 ? 1 ORN B H1 1 HETATM 524 H H2 . ORN C 1 1 ? 17.436 34.287 48.754 1.00 63.80 ? 1 ORN B H2 1 HETATM 525 H H3 . ORN C 1 1 ? 18.623 33.363 49.376 1.00 63.80 ? 1 ORN B H3 1 HETATM 526 H HA . ORN C 1 1 ? 17.265 31.477 49.648 1.00 55.62 ? 1 ORN B HA 1 HETATM 527 H HB2 . ORN C 1 1 ? 15.709 34.047 50.403 1.00 49.62 ? 1 ORN B HB2 1 HETATM 528 H HB3 . ORN C 1 1 ? 15.294 32.398 50.999 1.00 49.62 ? 1 ORN B HB3 1 HETATM 529 H HG2 . ORN C 1 1 ? 18.060 33.487 51.463 1.00 52.18 ? 1 ORN B HG2 1 HETATM 530 H HG3 . ORN C 1 1 ? 16.712 34.035 52.485 1.00 52.18 ? 1 ORN B HG3 1 HETATM 531 H HD2 . ORN C 1 1 ? 17.782 32.223 53.635 1.00 53.33 ? 1 ORN B HD2 1 HETATM 532 H HD3 . ORN C 1 1 ? 17.759 31.188 52.166 1.00 53.33 ? 1 ORN B HD3 1 HETATM 533 H HE1 . ORN C 1 1 ? 15.555 31.775 54.020 1.00 52.15 ? 1 ORN B HE1 1 ATOM 534 N N . CYS C 1 2 ? 14.879 30.970 48.700 1.00 56.67 ? 2 CYS B N 1 ATOM 535 C CA . CYS C 1 2 ? 13.773 30.538 47.858 1.00 47.86 ? 2 CYS B CA 1 ATOM 536 C C . CYS C 1 2 ? 12.478 30.725 48.631 1.00 45.13 ? 2 CYS B C 1 ATOM 537 O O . CYS C 1 2 ? 12.482 30.756 49.862 1.00 41.37 ? 2 CYS B O 1 ATOM 538 C CB . CYS C 1 2 ? 13.936 29.078 47.432 1.00 43.27 ? 2 CYS B CB 1 ATOM 539 S SG . CYS C 1 2 ? 15.351 28.756 46.363 1.00 50.11 ? 2 CYS B SG 1 ATOM 540 H H . CYS C 1 2 ? 14.997 30.480 49.396 1.00 68.14 ? 2 CYS B H 1 ATOM 541 H HA . CYS C 1 2 ? 13.739 31.089 47.061 1.00 57.58 ? 2 CYS B HA 1 ATOM 542 H HB2 . CYS C 1 2 ? 14.040 28.534 48.227 1.00 52.06 ? 2 CYS B HB2 1 ATOM 543 H HB3 . CYS C 1 2 ? 13.138 28.806 46.952 1.00 52.06 ? 2 CYS B HB3 1 ATOM 544 N N . VAL C 1 3 ? 11.370 30.859 47.911 1.00 44.78 ? 3 VAL B N 1 ATOM 545 C CA . VAL C 1 3 ? 10.055 31.004 48.521 1.00 46.15 ? 3 VAL B CA 1 ATOM 546 C C . VAL C 1 3 ? 9.324 29.677 48.379 1.00 42.73 ? 3 VAL B C 1 ATOM 547 O O . VAL C 1 3 ? 9.024 29.240 47.262 1.00 48.89 ? 3 VAL B O 1 ATOM 548 C CB . VAL C 1 3 ? 9.260 32.150 47.877 1.00 49.49 ? 3 VAL B CB 1 ATOM 549 C CG1 . VAL C 1 3 ? 7.857 32.227 48.467 1.00 45.98 ? 3 VAL B CG1 1 ATOM 550 C CG2 . VAL C 1 3 ? 9.992 33.468 48.073 1.00 48.72 ? 3 VAL B CG2 1 ATOM 551 H H . VAL C 1 3 ? 11.354 30.868 47.051 1.00 53.88 ? 3 VAL B H 1 ATOM 552 H HA . VAL C 1 3 ? 10.158 31.197 49.466 1.00 55.53 ? 3 VAL B HA 1 ATOM 553 H HB . VAL C 1 3 ? 9.179 31.987 46.924 1.00 59.53 ? 3 VAL B HB 1 ATOM 554 H HG11 . VAL C 1 3 ? 7.377 32.957 48.045 1.00 55.32 ? 3 VAL B HG11 1 ATOM 555 H HG12 . VAL C 1 3 ? 7.398 31.389 48.300 1.00 55.32 ? 3 VAL B HG12 1 ATOM 556 H HG13 . VAL C 1 3 ? 7.925 32.384 49.422 1.00 55.32 ? 3 VAL B HG13 1 ATOM 557 H HG21 . VAL C 1 3 ? 9.477 34.179 47.662 1.00 58.61 ? 3 VAL B HG21 1 ATOM 558 H HG22 . VAL C 1 3 ? 10.088 33.636 49.024 1.00 58.61 ? 3 VAL B HG22 1 ATOM 559 H HG23 . VAL C 1 3 ? 10.866 33.408 47.657 1.00 58.61 ? 3 VAL B HG23 1 ATOM 560 N N . PHE C 1 4 ? 9.040 29.034 49.507 1.00 42.16 ? 4 PHE B N 1 ATOM 561 C CA . PHE C 1 4 ? 8.308 27.775 49.493 1.00 43.87 ? 4 PHE B CA 1 ATOM 562 C C . PHE C 1 4 ? 6.846 27.997 49.882 1.00 46.12 ? 4 PHE B C 1 ATOM 563 O O . PHE C 1 4 ? 6.540 28.937 50.616 1.00 46.59 ? 4 PHE B O 1 ATOM 564 C CB . PHE C 1 4 ? 8.947 26.757 50.443 1.00 49.71 ? 4 PHE B CB 1 ATOM 565 C CG . PHE C 1 4 ? 10.312 26.279 50.016 1.00 52.25 ? 4 PHE B CG 1 ATOM 566 C CD1 . PHE C 1 4 ? 10.877 26.686 48.816 1.00 57.70 ? 4 PHE B CD1 1 ATOM 567 C CD2 . PHE C 1 4 ? 11.025 25.404 50.818 1.00 56.86 ? 4 PHE B CD2 1 ATOM 568 C CE1 . PHE C 1 4 ? 12.126 26.238 48.435 1.00 55.29 ? 4 PHE B CE1 1 ATOM 569 C CE2 . PHE C 1 4 ? 12.274 24.953 50.441 1.00 56.18 ? 4 PHE B CE2 1 ATOM 570 C CZ . PHE C 1 4 ? 12.825 25.369 49.249 1.00 57.64 ? 4 PHE B CZ 1 ATOM 571 H H . PHE C 1 4 ? 9.260 29.306 50.293 1.00 50.73 ? 4 PHE B H 1 ATOM 572 H HA . PHE C 1 4 ? 8.329 27.406 48.596 1.00 52.78 ? 4 PHE B HA 1 ATOM 573 H HB2 . PHE C 1 4 ? 9.038 27.163 51.319 1.00 59.79 ? 4 PHE B HB2 1 ATOM 574 H HB3 . PHE C 1 4 ? 8.368 25.980 50.501 1.00 59.79 ? 4 PHE B HB3 1 ATOM 575 H HD1 . PHE C 1 4 ? 10.411 27.272 48.264 1.00 69.38 ? 4 PHE B HD1 1 ATOM 576 H HD2 . PHE C 1 4 ? 10.658 25.121 51.624 1.00 68.38 ? 4 PHE B HD2 1 ATOM 577 H HE1 . PHE C 1 4 ? 12.496 26.520 47.630 1.00 66.49 ? 4 PHE B HE1 1 ATOM 578 H HE2 . PHE C 1 4 ? 12.743 24.368 50.991 1.00 67.56 ? 4 PHE B HE2 1 ATOM 579 H HZ . PHE C 1 4 ? 13.666 25.066 48.993 1.00 69.31 ? 4 PHE B HZ 1 HETATM 580 N N . H7V C 1 5 ? 5.949 27.135 49.397 1.00 42.44 ? 5 H7V B N 1 HETATM 581 C CA . H7V C 1 5 ? 4.539 27.233 49.750 1.00 44.37 ? 5 H7V B CA 1 HETATM 582 C C . H7V C 1 5 ? 4.124 26.229 50.486 1.00 47.39 ? 5 H7V B C 1 HETATM 583 O O . H7V C 1 5 ? 3.729 25.236 49.969 1.00 43.44 ? 5 H7V B O 1 HETATM 584 C CB . H7V C 1 5 ? 3.585 27.445 48.581 1.00 43.30 ? 5 H7V B CB 1 HETATM 585 C C01 . H7V C 1 5 ? 4.011 28.622 47.701 1.00 50.03 ? 5 H7V B C01 1 HETATM 586 C C02 . H7V C 1 5 ? 3.656 29.937 48.384 1.00 58.02 ? 5 H7V B C02 1 HETATM 587 C C03 . H7V C 1 5 ? 4.091 31.133 47.542 1.00 55.59 ? 5 H7V B C03 1 HETATM 588 C C04 . H7V C 1 5 ? 3.539 31.091 46.117 1.00 46.83 ? 5 H7V B C04 1 HETATM 589 C C05 . H7V C 1 5 ? 3.661 29.727 45.435 1.00 45.65 ? 5 H7V B C05 1 HETATM 590 C C06 . H7V C 1 5 ? 3.269 28.524 46.372 1.00 48.14 ? 5 H7V B C06 1 HETATM 591 C C07 . H7V C 1 5 ? 6.127 26.067 48.414 1.00 43.38 ? 5 H7V B C07 1 HETATM 592 H HA . H7V C 1 5 ? 4.487 28.074 50.230 1.00 53.39 ? 5 H7V B HA 1 HETATM 593 H HB2 . H7V C 1 5 ? 2.695 27.617 48.927 1.00 52.10 ? 5 H7V B HB2 1 HETATM 594 H HB1 . H7V C 1 5 ? 3.563 26.639 48.041 1.00 52.10 ? 5 H7V B HB1 1 HETATM 595 H H07 . H7V C 1 5 ? 4.968 28.586 47.543 1.00 60.17 ? 5 H7V B H07 1 HETATM 596 H H09 . H7V C 1 5 ? 4.101 29.978 49.244 1.00 69.76 ? 5 H7V B H09 1 HETATM 597 H H10 . H7V C 1 5 ? 2.696 29.976 48.515 1.00 69.76 ? 5 H7V B H10 1 HETATM 598 H H11 . H7V C 1 5 ? 5.060 31.147 47.500 1.00 66.85 ? 5 H7V B H11 1 HETATM 599 H H12 . H7V C 1 5 ? 3.781 31.946 47.972 1.00 66.85 ? 5 H7V B H12 1 HETATM 600 H H14 . H7V C 1 5 ? 2.601 31.337 46.144 1.00 56.34 ? 5 H7V B H14 1 HETATM 601 H H13 . H7V C 1 5 ? 4.018 31.744 45.583 1.00 56.34 ? 5 H7V B H13 1 HETATM 602 H H16 . H7V C 1 5 ? 4.579 29.607 45.145 1.00 54.93 ? 5 H7V B H16 1 HETATM 603 H H15 . H7V C 1 5 ? 3.080 29.716 44.658 1.00 54.93 ? 5 H7V B H15 1 HETATM 604 H H17 . H7V C 1 5 ? 2.313 28.546 46.537 1.00 57.91 ? 5 H7V B H17 1 HETATM 605 H H18 . H7V C 1 5 ? 3.504 27.690 45.935 1.00 57.91 ? 5 H7V B H18 1 HETATM 606 H H04 . H7V C 1 5 ? 7.071 25.858 48.331 1.00 52.20 ? 5 H7V B H04 1 HETATM 607 H H03 . H7V C 1 5 ? 5.783 26.357 47.555 1.00 52.20 ? 5 H7V B H03 1 HETATM 608 H H02 . H7V C 1 5 ? 5.646 25.276 48.705 1.00 52.20 ? 5 H7V B H02 1 ATOM 609 N N . CYS C 1 6 ? 4.146 26.392 51.806 1.00 38.47 ? 6 CYS B N 1 ATOM 610 C CA . CYS C 1 6 ? 3.992 25.247 52.697 1.00 38.81 ? 6 CYS B CA 1 ATOM 611 C C . CYS C 1 6 ? 2.873 25.382 53.724 1.00 40.04 ? 6 CYS B C 1 ATOM 612 O O . CYS C 1 6 ? 2.404 26.477 54.032 1.00 42.77 ? 6 CYS B O 1 ATOM 613 C CB . CYS C 1 6 ? 5.316 24.984 53.420 1.00 44.17 ? 6 CYS B CB 1 ATOM 614 S SG . CYS C 1 6 ? 6.725 24.796 52.306 1.00 40.44 ? 6 CYS B SG 1 ATOM 615 H H . CYS C 1 6 ? 4.247 27.146 52.206 1.00 46.30 ? 6 CYS B H 1 ATOM 616 H HA . CYS C 1 6 ? 3.796 24.465 52.158 1.00 46.71 ? 6 CYS B HA 1 ATOM 617 H HB2 . CYS C 1 6 ? 5.503 25.730 54.012 1.00 53.15 ? 6 CYS B HB2 1 ATOM 618 H HB3 . CYS C 1 6 ? 5.233 24.167 53.936 1.00 53.15 ? 6 CYS B HB3 1 ATOM 619 N N . GLU C 1 7 ? 2.465 24.229 54.247 1.00 58.50 ? 7 GLU B N 1 ATOM 620 C CA . GLU C 1 7 ? 1.381 24.147 55.214 1.00 66.69 ? 7 GLU B CA 1 ATOM 621 C C . GLU C 1 7 ? 1.911 24.411 56.617 1.00 71.68 ? 7 GLU B C 1 ATOM 622 O O . GLU C 1 7 ? 2.915 23.824 57.031 1.00 71.72 ? 7 GLU B O 1 ATOM 623 C CB . GLU C 1 7 ? 0.730 22.765 55.146 1.00 79.79 ? 7 GLU B CB 1 ATOM 624 C CG . GLU C 1 7 ? -0.784 22.767 55.289 1.00 87.35 ? 7 GLU B CG 1 ATOM 625 C CD . GLU C 1 7 ? -1.386 21.385 55.111 1.00 85.52 ? 7 GLU B CD 1 ATOM 626 O OE1 . GLU C 1 7 ? -0.727 20.524 54.488 1.00 82.32 ? 7 GLU B OE1 1 ATOM 627 O OE2 . GLU C 1 7 ? -2.517 21.160 55.594 1.00 83.10 ? 7 GLU B OE2 1 ATOM 628 H H . GLU C 1 7 ? 2.809 23.466 54.052 1.00 70.34 ? 7 GLU B H 1 ATOM 629 H HA . GLU C 1 7 ? 0.709 24.815 55.006 1.00 80.18 ? 7 GLU B HA 1 ATOM 630 H HB2 . GLU C 1 7 ? 0.944 22.364 54.289 1.00 95.89 ? 7 GLU B HB2 1 ATOM 631 H HB3 . GLU C 1 7 ? 1.092 22.217 55.861 1.00 95.89 ? 7 GLU B HB3 1 ATOM 632 H HG2 . GLU C 1 7 ? -1.018 23.085 56.175 1.00 104.96 ? 7 GLU B HG2 1 ATOM 633 H HG3 . GLU C 1 7 ? -1.165 23.350 54.614 1.00 104.96 ? 7 GLU B HG3 1 ATOM 634 N N . ASP C 1 8 ? 1.234 25.294 57.345 1.00 104.18 ? 8 ASP B N 1 ATOM 635 C CA . ASP C 1 8 ? 1.586 25.594 58.729 1.00 114.22 ? 8 ASP B CA 1 ATOM 636 C C . ASP C 1 8 ? 0.388 25.305 59.627 1.00 117.97 ? 8 ASP B C 1 ATOM 637 O O . ASP C 1 8 ? 0.045 26.091 60.512 1.00 119.62 ? 8 ASP B O 1 ATOM 638 C CB . ASP C 1 8 ? 2.041 27.050 58.865 1.00 119.58 ? 8 ASP B CB 1 ATOM 639 C CG . ASP C 1 8 ? 3.526 27.172 59.134 1.00 122.84 ? 8 ASP B CG 1 ATOM 640 O OD1 . ASP C 1 8 ? 4.325 26.877 58.219 1.00 121.13 ? 8 ASP B OD1 1 ATOM 641 O OD2 . ASP C 1 8 ? 3.896 27.562 60.261 1.00 127.00 ? 8 ASP B OD2 1 ATOM 642 H H . ASP C 1 8 ? 0.557 25.738 57.056 1.00 125.16 ? 8 ASP B H 1 ATOM 643 H HA . ASP C 1 8 ? 2.318 25.020 59.004 1.00 137.21 ? 8 ASP B HA 1 ATOM 644 H HB2 . ASP C 1 8 ? 1.845 27.521 58.040 1.00 143.64 ? 8 ASP B HB2 1 ATOM 645 H HB3 . ASP C 1 8 ? 1.566 27.462 59.604 1.00 143.64 ? 8 ASP B HB3 1 HETATM 646 N N . ORN C 1 9 ? -5.563 23.654 57.347 1.00 97.88 ? 9 ORN B N 1 HETATM 647 C CA . ORN C 1 9 ? -4.584 24.590 57.968 1.00 90.85 ? 9 ORN B CA 1 HETATM 648 C CB . ORN C 1 9 ? -3.395 23.805 58.551 1.00 84.71 ? 9 ORN B CB 1 HETATM 649 C CG . ORN C 1 9 ? -2.659 24.517 59.700 1.00 85.58 ? 9 ORN B CG 1 HETATM 650 C CD . ORN C 1 9 ? -1.430 23.730 60.150 1.00 86.32 ? 9 ORN B CD 1 HETATM 651 N NE . ORN C 1 9 ? -0.271 24.122 59.379 1.00 88.49 ? 9 ORN B NE 1 HETATM 652 C C . ORN C 1 9 ? -4.104 25.647 56.920 1.00 85.42 ? 9 ORN B C 1 HETATM 653 O O . ORN C 1 9 ? -4.314 25.503 55.714 1.00 80.73 ? 9 ORN B O 1 HETATM 654 H H . ORN C 1 9 ? -6.101 23.119 58.033 1.00 117.60 ? 9 ORN B H 1 HETATM 655 H HA . ORN C 1 9 ? -5.145 25.125 58.739 1.00 109.16 ? 9 ORN B HA 1 HETATM 656 H HB2 . ORN C 1 9 ? -2.667 23.606 57.752 1.00 101.79 ? 9 ORN B HB2 1 HETATM 657 H HB3 . ORN C 1 9 ? -3.768 22.852 58.953 1.00 101.79 ? 9 ORN B HB3 1 HETATM 658 H HG2 . ORN C 1 9 ? -3.341 24.633 60.550 1.00 102.84 ? 9 ORN B HG2 1 HETATM 659 H HG3 . ORN C 1 9 ? -2.341 25.508 59.356 1.00 102.84 ? 9 ORN B HG3 1 HETATM 660 H HD2 . ORN C 1 9 ? -1.616 22.663 59.994 1.00 103.73 ? 9 ORN B HD2 1 HETATM 661 H HD3 . ORN C 1 9 ? -1.242 23.941 61.207 1.00 103.73 ? 9 ORN B HD3 1 HETATM 662 H HE1 . ORN C 1 9 ? 0.013 23.478 58.644 1.00 106.33 ? 9 ORN B HE1 1 ATOM 663 N N . ALA C 1 10 ? -3.453 26.744 57.429 1.00 89.84 ? 10 ALA B N 1 ATOM 664 C CA . ALA C 1 10 ? -2.966 27.824 56.573 1.00 83.64 ? 10 ALA B CA 1 ATOM 665 C C . ALA C 1 10 ? -1.814 27.401 55.662 1.00 68.87 ? 10 ALA B C 1 ATOM 666 O O . ALA C 1 10 ? -0.926 26.651 56.066 1.00 66.07 ? 10 ALA B O 1 ATOM 667 C CB . ALA C 1 10 ? -2.536 29.005 57.430 1.00 86.35 ? 10 ALA B CB 1 ATOM 668 H H . ALA C 1 10 ? -3.304 26.871 58.266 1.00 107.95 ? 10 ALA B H 1 ATOM 669 H HA . ALA C 1 10 ? -3.694 28.122 56.005 1.00 100.51 ? 10 ALA B HA 1 ATOM 670 H HB1 . ALA C 1 10 ? -2.215 29.714 56.851 1.00 103.76 ? 10 ALA B HB1 1 ATOM 671 H HB2 . ALA C 1 10 ? -3.298 29.315 57.943 1.00 103.76 ? 10 ALA B HB2 1 ATOM 672 H HB3 . ALA C 1 10 ? -1.828 28.719 58.028 1.00 103.76 ? 10 ALA B HB3 1 ATOM 673 N N . ILE C 1 11 ? -1.842 27.898 54.427 1.00 57.53 ? 11 ILE B N 1 ATOM 674 C CA . ILE C 1 11 ? -0.748 27.744 53.474 1.00 50.75 ? 11 ILE B CA 1 ATOM 675 C C . ILE C 1 11 ? -0.112 29.115 53.293 1.00 45.81 ? 11 ILE B C 1 ATOM 676 O O . ILE C 1 11 ? -0.785 30.069 52.883 1.00 43.97 ? 11 ILE B O 1 ATOM 677 C CB . ILE C 1 11 ? -1.231 27.184 52.126 1.00 43.60 ? 11 ILE B CB 1 ATOM 678 C CG1 . ILE C 1 11 ? -2.075 25.924 52.330 1.00 49.42 ? 11 ILE B CG1 1 ATOM 679 C CG2 . ILE C 1 11 ? -0.031 26.877 51.229 1.00 41.76 ? 11 ILE B CG2 1 ATOM 680 C CD1 . ILE C 1 11 ? -2.762 25.440 51.064 1.00 54.47 ? 11 ILE B CD1 1 ATOM 681 H H . ILE C 1 11 ? -2.507 28.343 54.111 1.00 69.18 ? 11 ILE B H 1 ATOM 682 H HA . ILE C 1 11 ? -0.083 27.140 53.838 1.00 61.04 ? 11 ILE B HA 1 ATOM 683 H HB . ILE C 1 11 ? -1.778 27.856 51.691 1.00 52.46 ? 11 ILE B HB 1 ATOM 684 H HG12 . ILE C 1 11 ? -1.500 25.210 52.647 1.00 59.44 ? 11 ILE B HG12 1 ATOM 685 H HG13 . ILE C 1 11 ? -2.762 26.110 52.988 1.00 59.44 ? 11 ILE B HG13 1 ATOM 686 H HG21 . ILE C 1 11 ? -0.352 26.525 50.384 1.00 50.25 ? 11 ILE B HG21 1 ATOM 687 H HG22 . ILE C 1 11 ? 0.468 27.695 51.079 1.00 50.25 ? 11 ILE B HG22 1 ATOM 688 H HG23 . ILE C 1 11 ? 0.532 26.221 51.668 1.00 50.25 ? 11 ILE B HG23 1 ATOM 689 H HD11 . ILE C 1 11 ? -3.275 24.643 51.269 1.00 65.50 ? 11 ILE B HD11 1 ATOM 690 H HD12 . ILE C 1 11 ? -3.351 26.139 50.738 1.00 65.50 ? 11 ILE B HD12 1 ATOM 691 H HD13 . ILE C 1 11 ? -2.087 25.238 50.397 1.00 65.50 ? 11 ILE B HD13 1 ATOM 692 N N . ILE C 1 12 ? 1.182 29.215 53.596 1.00 47.13 ? 12 ILE B N 1 ATOM 693 C CA . ILE C 1 12 ? 1.888 30.488 53.588 1.00 53.34 ? 12 ILE B CA 1 ATOM 694 C C . ILE C 1 12 ? 3.144 30.367 52.738 1.00 47.86 ? 12 ILE B C 1 ATOM 695 O O . ILE C 1 12 ? 3.660 29.276 52.491 1.00 38.81 ? 12 ILE B O 1 ATOM 696 C CB . ILE C 1 12 ? 2.259 30.951 55.012 1.00 53.74 ? 12 ILE B CB 1 ATOM 697 C CG1 . ILE C 1 12 ? 3.021 29.843 55.744 1.00 54.38 ? 12 ILE B CG1 1 ATOM 698 C CG2 . ILE C 1 12 ? 1.008 31.343 55.781 1.00 50.74 ? 12 ILE B CG2 1 ATOM 699 C CD1 . ILE C 1 12 ? 3.666 30.288 57.036 1.00 62.93 ? 12 ILE B CD1 1 ATOM 700 H H . ILE C 1 12 ? 1.678 28.546 53.812 1.00 56.70 ? 12 ILE B H 1 ATOM 701 H HA . ILE C 1 12 ? 1.318 31.164 53.190 1.00 64.15 ? 12 ILE B HA 1 ATOM 702 H HB . ILE C 1 12 ? 2.836 31.728 54.944 1.00 64.63 ? 12 ILE B HB 1 ATOM 703 H HG12 . ILE C 1 12 ? 2.402 29.126 55.954 1.00 65.40 ? 12 ILE B HG12 1 ATOM 704 H HG13 . ILE C 1 12 ? 3.722 29.511 55.163 1.00 65.40 ? 12 ILE B HG13 1 ATOM 705 H HG21 . ILE C 1 12 ? 1.262 31.631 56.672 1.00 61.03 ? 12 ILE B HG21 1 ATOM 706 H HG22 . ILE C 1 12 ? 0.565 32.068 55.313 1.00 61.03 ? 12 ILE B HG22 1 ATOM 707 H HG23 . ILE C 1 12 ? 0.418 30.575 55.837 1.00 61.03 ? 12 ILE B HG23 1 ATOM 708 H HD11 . ILE C 1 12 ? 4.125 29.533 57.436 1.00 75.65 ? 12 ILE B HD11 1 ATOM 709 H HD12 . ILE C 1 12 ? 4.299 30.998 56.845 1.00 75.65 ? 12 ILE B HD12 1 ATOM 710 H HD13 . ILE C 1 12 ? 2.977 30.613 57.637 1.00 75.65 ? 12 ILE B HD13 1 ATOM 711 N N . GLY C 1 13 ? 3.634 31.524 52.292 1.00 39.70 ? 13 GLY B N 1 ATOM 712 C CA . GLY C 1 13 ? 4.927 31.582 51.636 1.00 38.19 ? 13 GLY B CA 1 ATOM 713 C C . GLY C 1 13 ? 6.036 31.609 52.671 1.00 40.49 ? 13 GLY B C 1 ATOM 714 O O . GLY C 1 13 ? 5.975 32.367 53.644 1.00 49.15 ? 13 GLY B O 1 ATOM 715 H H . GLY C 1 13 ? 3.235 32.283 52.359 1.00 47.79 ? 13 GLY B H 1 ATOM 716 H HA2 . GLY C 1 13 ? 5.045 30.805 51.068 1.00 45.97 ? 13 GLY B HA2 1 ATOM 717 H HA3 . GLY C 1 13 ? 4.985 32.382 51.090 1.00 45.97 ? 13 GLY B HA3 1 ATOM 718 N N . LEU C 1 14 ? 7.047 30.773 52.467 1.00 41.74 ? 14 LEU B N 1 ATOM 719 C CA . LEU C 1 14 ? 8.161 30.671 53.402 1.00 43.62 ? 14 LEU B CA 1 ATOM 720 C C . LEU C 1 14 ? 9.455 31.153 52.767 1.00 42.84 ? 14 LEU B C 1 ATOM 721 O O . LEU C 1 14 ? 9.840 30.687 51.696 1.00 43.74 ? 14 LEU B O 1 ATOM 722 C CB . LEU C 1 14 ? 8.324 29.226 53.879 1.00 44.19 ? 14 LEU B CB 1 ATOM 723 C CG . LEU C 1 14 ? 7.912 28.894 55.316 1.00 55.29 ? 14 LEU B CG 1 ATOM 724 C CD1 . LEU C 1 14 ? 6.550 29.472 55.668 1.00 67.01 ? 14 LEU B CD1 1 ATOM 725 C CD2 . LEU C 1 14 ? 7.908 27.386 55.506 1.00 47.65 ? 14 LEU B CD2 1 ATOM 726 H H . LEU C 1 14 ? 7.111 30.248 51.788 1.00 50.23 ? 14 LEU B H 1 ATOM 727 H HA . LEU C 1 14 ? 7.978 31.226 54.176 1.00 52.49 ? 14 LEU B HA 1 ATOM 728 H HB2 . LEU C 1 14 ? 7.796 28.658 53.296 1.00 53.17 ? 14 LEU B HB2 1 ATOM 729 H HB3 . LEU C 1 14 ? 9.260 28.987 53.791 1.00 53.17 ? 14 LEU B HB3 1 ATOM 730 H HG . LEU C 1 14 ? 8.565 29.272 55.926 1.00 66.49 ? 14 LEU B HG 1 ATOM 731 H HD11 . LEU C 1 14 ? 6.335 29.236 56.584 1.00 80.55 ? 14 LEU B HD11 1 ATOM 732 H HD12 . LEU C 1 14 ? 6.583 30.437 55.574 1.00 80.55 ? 14 LEU B HD12 1 ATOM 733 H HD13 . LEU C 1 14 ? 5.886 29.103 55.066 1.00 80.55 ? 14 LEU B HD13 1 ATOM 734 H HD21 . LEU C 1 14 ? 7.646 27.184 56.418 1.00 57.33 ? 14 LEU B HD21 1 ATOM 735 H HD22 . LEU C 1 14 ? 7.275 26.992 54.885 1.00 57.33 ? 14 LEU B HD22 1 ATOM 736 H HD23 . LEU C 1 14 ? 8.799 27.044 55.333 1.00 57.33 ? 14 LEU B HD23 1 HETATM 737 N N . ORN C 1 15 ? 10.123 32.091 53.431 1.00 49.57 ? 15 ORN B N 1 HETATM 738 C CA . ORN C 1 15 ? 11.288 32.488 53.014 1.00 53.46 ? 15 ORN B CA 1 HETATM 739 C CB . ORN C 1 15 ? 11.496 33.967 53.237 1.00 56.28 ? 15 ORN B CB 1 HETATM 740 C CG . ORN C 1 15 ? 12.888 34.372 52.796 1.00 67.54 ? 15 ORN B CG 1 HETATM 741 C CD . ORN C 1 15 ? 13.023 35.875 52.899 1.00 73.77 ? 15 ORN B CD 1 HETATM 742 N NE . ORN C 1 15 ? 14.227 36.293 52.255 1.00 78.24 ? 15 ORN B NE 1 HETATM 743 C C . ORN C 1 15 ? 12.226 31.670 53.522 1.00 50.52 ? 15 ORN B C 1 HETATM 744 O O . ORN C 1 15 ? 12.403 31.627 54.722 1.00 51.67 ? 15 ORN B O 1 HETATM 745 H H . ORN C 1 15 ? 9.789 32.478 54.188 1.00 59.63 ? 15 ORN B H 1 HETATM 746 H HA . ORN C 1 15 ? 11.328 32.451 52.034 1.00 64.30 ? 15 ORN B HA 1 HETATM 747 H HB2 . ORN C 1 15 ? 11.361 34.185 54.181 1.00 67.67 ? 15 ORN B HB2 1 HETATM 748 H HB3 . ORN C 1 15 ? 10.848 34.459 52.695 1.00 67.67 ? 15 ORN B HB3 1 HETATM 749 H HG2 . ORN C 1 15 ? 13.024 34.099 51.867 1.00 81.19 ? 15 ORN B HG2 1 HETATM 750 H HG3 . ORN C 1 15 ? 13.555 33.939 53.365 1.00 81.19 ? 15 ORN B HG3 1 HETATM 751 H HD2 . ORN C 1 15 ? 13.045 36.139 53.842 1.00 88.67 ? 15 ORN B HD2 1 HETATM 752 H HD3 . ORN C 1 15 ? 12.257 36.301 52.459 1.00 88.67 ? 15 ORN B HD3 1 HETATM 753 H HE1 . ORN C 1 15 ? 14.947 35.901 52.668 1.00 94.03 ? 15 ORN B HE1 1 HETATM 754 H HE2 . ORN C 1 15 ? 14.206 36.041 51.373 1.00 94.03 ? 15 ORN B HE2 1 HETATM 755 H HN3 . ORN C 1 15 ? 14.303 37.206 52.311 1.00 94.03 ? 15 ORN B HN3 1 ATOM 756 N N . VAL C 1 16 ? 12.911 30.924 52.668 1.00 40.80 ? 16 VAL B N 1 ATOM 757 C CA . VAL C 1 16 ? 13.953 29.954 52.965 1.00 41.97 ? 16 VAL B CA 1 ATOM 758 C C . VAL C 1 16 ? 15.288 30.437 52.413 1.00 42.61 ? 16 VAL B C 1 ATOM 759 O O . VAL C 1 16 ? 15.736 29.984 51.360 1.00 42.06 ? 16 VAL B O 1 ATOM 760 C CB . VAL C 1 16 ? 13.581 28.570 52.396 1.00 46.50 ? 16 VAL B CB 1 ATOM 761 C CG1 . VAL C 1 16 ? 14.663 27.540 52.701 1.00 43.38 ? 16 VAL B CG1 1 ATOM 762 C CG2 . VAL C 1 16 ? 12.242 28.114 52.958 1.00 41.23 ? 16 VAL B CG2 1 ATOM 763 H H . VAL C 1 16 ? 12.729 30.996 51.830 1.00 48.24 ? 16 VAL B H 1 ATOM 764 H HA . VAL C 1 16 ? 14.040 29.869 53.927 1.00 49.65 ? 16 VAL B HA 1 ATOM 765 H HB . VAL C 1 16 ? 13.495 28.637 51.432 1.00 55.95 ? 16 VAL B HB 1 ATOM 766 H HG11 . VAL C 1 16 ? 14.398 26.684 52.330 1.00 52.20 ? 16 VAL B HG11 1 ATOM 767 H HG12 . VAL C 1 16 ? 15.497 27.831 52.300 1.00 52.20 ? 16 VAL B HG12 1 ATOM 768 H HG13 . VAL C 1 16 ? 14.766 27.467 53.663 1.00 52.20 ? 16 VAL B HG13 1 ATOM 769 H HG21 . VAL C 1 16 ? 12.025 27.243 52.589 1.00 49.62 ? 16 VAL B HG21 1 ATOM 770 H HG22 . VAL C 1 16 ? 12.308 28.057 53.924 1.00 49.62 ? 16 VAL B HG22 1 ATOM 771 H HG23 . VAL C 1 16 ? 11.560 28.757 52.709 1.00 49.62 ? 16 VAL B HG23 1 HETATM 772 N N . ORN D 1 1 ? 10.258 17.814 36.129 1.00 74.12 ? 1 ORN C N 1 HETATM 773 C CA . ORN D 1 1 ? 10.942 18.954 36.793 1.00 70.19 ? 1 ORN C CA 1 HETATM 774 C CB . ORN D 1 1 ? 11.739 19.774 35.762 1.00 70.62 ? 1 ORN C CB 1 HETATM 775 C CG . ORN D 1 1 ? 12.900 19.007 35.105 1.00 74.51 ? 1 ORN C CG 1 HETATM 776 C CD . ORN D 1 1 ? 14.057 18.713 36.077 1.00 74.13 ? 1 ORN C CD 1 HETATM 777 N NE . ORN D 1 1 ? 14.587 19.940 36.651 1.00 70.67 ? 1 ORN C NE 1 HETATM 778 C C . ORN D 1 1 ? 9.917 19.871 37.503 1.00 66.70 ? 1 ORN C C 1 HETATM 779 O O . ORN D 1 1 ? 8.707 19.794 37.277 1.00 67.37 ? 1 ORN C O 1 HETATM 780 H H1 . ORN D 1 1 ? 9.778 18.077 35.265 1.00 88.23 ? 1 ORN C H1 1 HETATM 781 H H2 . ORN D 1 1 ? 10.895 17.058 35.865 1.00 88.23 ? 1 ORN C H2 1 HETATM 782 H H3 . ORN D 1 1 ? 9.543 17.373 36.714 1.00 88.23 ? 1 ORN C H3 1 HETATM 783 H HA . ORN D 1 1 ? 11.581 18.511 37.563 1.00 83.51 ? 1 ORN C HA 1 HETATM 784 H HB2 . ORN D 1 1 ? 12.161 20.658 36.259 1.00 84.03 ? 1 ORN C HB2 1 HETATM 785 H HB3 . ORN D 1 1 ? 11.049 20.080 34.963 1.00 84.03 ? 1 ORN C HB3 1 HETATM 786 H HG2 . ORN D 1 1 ? 13.289 19.602 34.271 1.00 88.70 ? 1 ORN C HG2 1 HETATM 787 H HG3 . ORN D 1 1 ? 12.517 18.059 34.711 1.00 88.70 ? 1 ORN C HG3 1 HETATM 788 H HD2 . ORN D 1 1 ? 14.858 18.215 35.523 1.00 88.24 ? 1 ORN C HD2 1 HETATM 789 H HD3 . ORN D 1 1 ? 13.688 18.072 36.883 1.00 88.24 ? 1 ORN C HD3 1 HETATM 790 H HE1 . ORN D 1 1 ? 15.286 20.425 36.091 1.00 84.08 ? 1 ORN C HE1 1 ATOM 791 N N . CYS D 1 2 ? 10.450 20.770 38.393 1.00 64.17 ? 2 CYS C N 1 ATOM 792 C CA . CYS D 1 2 ? 9.615 21.705 39.133 1.00 60.67 ? 2 CYS C CA 1 ATOM 793 C C . CYS D 1 2 ? 10.171 23.115 38.987 1.00 58.40 ? 2 CYS C C 1 ATOM 794 O O . CYS D 1 2 ? 11.340 23.298 38.653 1.00 58.73 ? 2 CYS C O 1 ATOM 795 C CB . CYS D 1 2 ? 9.540 21.320 40.611 1.00 59.85 ? 2 CYS C CB 1 ATOM 796 S SG . CYS D 1 2 ? 8.946 19.643 40.930 1.00 63.03 ? 2 CYS C SG 1 ATOM 797 H H . CYS D 1 2 ? 11.290 20.842 38.563 1.00 77.14 ? 2 CYS C H 1 ATOM 798 H HA . CYS D 1 2 ? 8.717 21.692 38.769 1.00 72.09 ? 2 CYS C HA 1 ATOM 799 H HB2 . CYS D 1 2 ? 10.427 21.395 40.996 1.00 71.10 ? 2 CYS C HB2 1 ATOM 800 H HB3 . CYS D 1 2 ? 8.938 21.934 41.060 1.00 71.10 ? 2 CYS C HB3 1 ATOM 801 N N . VAL D 1 3 ? 9.322 24.108 39.234 1.00 56.82 ? 3 VAL C N 1 ATOM 802 C CA . VAL D 1 3 ? 9.695 25.515 39.154 1.00 54.82 ? 3 VAL C CA 1 ATOM 803 C C . VAL D 1 3 ? 9.805 26.047 40.575 1.00 52.80 ? 3 VAL C C 1 ATOM 804 O O . VAL D 1 3 ? 8.850 25.951 41.356 1.00 52.55 ? 3 VAL C O 1 ATOM 805 C CB . VAL D 1 3 ? 8.673 26.326 38.343 1.00 59.16 ? 3 VAL C CB 1 ATOM 806 C CG1 . VAL D 1 3 ? 9.149 27.762 38.172 1.00 55.55 ? 3 VAL C CG1 1 ATOM 807 C CG2 . VAL D 1 3 ? 8.422 25.671 36.990 1.00 63.25 ? 3 VAL C CG2 1 ATOM 808 H H . VAL D 1 3 ? 8.500 23.987 39.457 1.00 68.33 ? 3 VAL C H 1 ATOM 809 H HA . VAL D 1 3 ? 10.562 25.597 38.727 1.00 65.07 ? 3 VAL C HA 1 ATOM 810 H HB . VAL D 1 3 ? 7.832 26.346 38.826 1.00 71.13 ? 3 VAL C HB 1 ATOM 811 H HG11 . VAL D 1 3 ? 8.490 28.254 37.658 1.00 66.80 ? 3 VAL C HG11 1 ATOM 812 H HG12 . VAL D 1 3 ? 9.255 28.166 39.047 1.00 66.80 ? 3 VAL C HG12 1 ATOM 813 H HG13 . VAL D 1 3 ? 9.999 27.759 37.704 1.00 66.80 ? 3 VAL C HG13 1 ATOM 814 H HG21 . VAL D 1 3 ? 7.775 26.200 36.498 1.00 76.04 ? 3 VAL C HG21 1 ATOM 815 H HG22 . VAL D 1 3 ? 9.258 25.629 36.500 1.00 76.04 ? 3 VAL C HG22 1 ATOM 816 H HG23 . VAL D 1 3 ? 8.077 24.775 37.133 1.00 76.04 ? 3 VAL C HG23 1 ATOM 817 N N . PHE D 1 4 ? 10.962 26.607 40.912 1.00 51.99 ? 4 PHE C N 1 ATOM 818 C CA . PHE D 1 4 ? 11.173 27.159 42.244 1.00 50.78 ? 4 PHE C CA 1 ATOM 819 C C . PHE D 1 4 ? 11.339 28.675 42.191 1.00 49.63 ? 4 PHE C C 1 ATOM 820 O O . PHE D 1 4 ? 11.759 29.215 41.169 1.00 49.87 ? 4 PHE C O 1 ATOM 821 C CB . PHE D 1 4 ? 12.395 26.519 42.901 1.00 51.63 ? 4 PHE C CB 1 ATOM 822 C CG . PHE D 1 4 ? 12.231 25.055 43.175 1.00 53.19 ? 4 PHE C CG 1 ATOM 823 C CD1 . PHE D 1 4 ? 11.709 24.616 44.380 1.00 56.58 ? 4 PHE C CD1 1 ATOM 824 C CD2 . PHE D 1 4 ? 12.593 24.116 42.227 1.00 60.22 ? 4 PHE C CD2 1 ATOM 825 C CE1 . PHE D 1 4 ? 11.556 23.268 44.635 1.00 58.89 ? 4 PHE C CE1 1 ATOM 826 C CE2 . PHE D 1 4 ? 12.442 22.765 42.477 1.00 63.81 ? 4 PHE C CE2 1 ATOM 827 C CZ . PHE D 1 4 ? 11.923 22.342 43.682 1.00 57.91 ? 4 PHE C CZ 1 ATOM 828 H H . PHE D 1 4 ? 11.640 26.679 40.388 1.00 61.67 ? 4 PHE C H 1 ATOM 829 H HA . PHE D 1 4 ? 10.399 26.962 42.794 1.00 60.22 ? 4 PHE C HA 1 ATOM 830 H HB2 . PHE D 1 4 ? 13.159 26.627 42.313 1.00 61.24 ? 4 PHE C HB2 1 ATOM 831 H HB3 . PHE D 1 4 ? 12.564 26.962 43.747 1.00 61.24 ? 4 PHE C HB3 1 ATOM 832 H HD1 . PHE D 1 4 ? 11.461 25.238 45.026 1.00 68.04 ? 4 PHE C HD1 1 ATOM 833 H HD2 . PHE D 1 4 ? 12.944 24.396 41.413 1.00 72.40 ? 4 PHE C HD2 1 ATOM 834 H HE1 . PHE D 1 4 ? 11.205 22.985 45.449 1.00 70.81 ? 4 PHE C HE1 1 ATOM 835 H HE2 . PHE D 1 4 ? 12.690 22.143 41.833 1.00 76.72 ? 4 PHE C HE2 1 ATOM 836 H HZ . PHE D 1 4 ? 11.820 21.433 43.851 1.00 69.64 ? 4 PHE C HZ 1 HETATM 837 N N . H7V D 1 5 ? 11.016 29.358 43.290 1.00 51.22 ? 5 H7V C N 1 HETATM 838 C CA . H7V D 1 5 ? 11.089 30.811 43.313 1.00 48.34 ? 5 H7V C CA 1 HETATM 839 C C . H7V D 1 5 ? 12.012 31.297 44.109 1.00 48.46 ? 5 H7V C C 1 HETATM 840 O O . H7V D 1 5 ? 11.819 31.416 45.272 1.00 48.74 ? 5 H7V C O 1 HETATM 841 C CB . H7V D 1 5 ? 9.756 31.503 43.570 1.00 48.24 ? 5 H7V C CB 1 HETATM 842 C C01 . H7V D 1 5 ? 8.622 30.813 42.810 1.00 56.14 ? 5 H7V C C01 1 HETATM 843 C C02 . H7V D 1 5 ? 8.805 30.931 41.303 1.00 65.75 ? 5 H7V C C02 1 HETATM 844 C C03 . H7V D 1 5 ? 7.749 30.106 40.573 1.00 73.13 ? 5 H7V C C03 1 HETATM 845 C C04 . H7V D 1 5 ? 6.314 30.369 41.039 1.00 64.18 ? 5 H7V C C04 1 HETATM 846 C C05 . H7V D 1 5 ? 6.136 30.643 42.536 1.00 64.33 ? 5 H7V C C05 1 HETATM 847 C C06 . H7V D 1 5 ? 7.304 31.482 43.170 1.00 63.75 ? 5 H7V C C06 1 HETATM 848 C C07 . H7V D 1 5 ? 10.599 28.849 44.597 1.00 50.78 ? 5 H7V C C07 1 HETATM 849 H HA . H7V D 1 5 ? 11.268 31.034 42.386 1.00 57.29 ? 5 H7V C HA 1 HETATM 850 H HB2 . H7V D 1 5 ? 9.817 32.427 43.282 1.00 57.18 ? 5 H7V C HB2 1 HETATM 851 H HB1 . H7V D 1 5 ? 9.564 31.479 44.521 1.00 57.18 ? 5 H7V C HB1 1 HETATM 852 H H07 . H7V D 1 5 ? 8.584 29.876 43.057 1.00 67.51 ? 5 H7V C H07 1 HETATM 853 H H09 . H7V D 1 5 ? 9.687 30.606 41.062 1.00 79.04 ? 5 H7V C H09 1 HETATM 854 H H10 . H7V D 1 5 ? 8.719 31.862 41.043 1.00 79.04 ? 5 H7V C H10 1 HETATM 855 H H11 . H7V D 1 5 ? 7.948 29.166 40.707 1.00 87.89 ? 5 H7V C H11 1 HETATM 856 H H12 . H7V D 1 5 ? 7.805 30.305 39.625 1.00 87.89 ? 5 H7V C H12 1 HETATM 857 H H14 . H7V D 1 5 ? 5.975 31.135 40.550 1.00 77.16 ? 5 H7V C H14 1 HETATM 858 H H13 . H7V D 1 5 ? 5.777 29.594 40.809 1.00 77.16 ? 5 H7V C H13 1 HETATM 859 H H16 . H7V D 1 5 ? 6.080 29.793 43.001 1.00 77.34 ? 5 H7V C H16 1 HETATM 860 H H15 . H7V D 1 5 ? 5.305 31.127 42.664 1.00 77.34 ? 5 H7V C H15 1 HETATM 861 H H17 . H7V D 1 5 ? 7.203 31.505 44.135 1.00 76.65 ? 5 H7V C H17 1 HETATM 862 H H18 . H7V D 1 5 ? 7.288 32.384 42.814 1.00 76.65 ? 5 H7V C H18 1 HETATM 863 H H04 . H7V D 1 5 ? 10.752 27.892 44.635 1.00 61.08 ? 5 H7V C H04 1 HETATM 864 H H03 . H7V D 1 5 ? 11.115 29.286 45.294 1.00 61.08 ? 5 H7V C H03 1 HETATM 865 H H02 . H7V D 1 5 ? 9.656 29.032 44.730 1.00 61.08 ? 5 H7V C H02 1 ATOM 866 N N . CYS D 1 6 ? 13.146 31.663 43.526 1.00 48.82 ? 6 CYS C N 1 ATOM 867 C CA . CYS D 1 6 ? 14.311 32.047 44.309 1.00 49.66 ? 6 CYS C CA 1 ATOM 868 C C . CYS D 1 6 ? 14.901 33.367 43.828 1.00 50.04 ? 6 CYS C C 1 ATOM 869 O O . CYS D 1 6 ? 14.778 33.726 42.658 1.00 49.97 ? 6 CYS C O 1 ATOM 870 C CB . CYS D 1 6 ? 15.370 30.942 44.240 1.00 50.90 ? 6 CYS C CB 1 ATOM 871 S SG . CYS D 1 6 ? 14.726 29.265 44.497 1.00 51.09 ? 6 CYS C SG 1 ATOM 872 H H . CYS D 1 6 ? 13.268 31.698 42.675 1.00 57.87 ? 6 CYS C H 1 ATOM 873 H HA . CYS D 1 6 ? 14.047 32.154 45.236 1.00 58.87 ? 6 CYS C HA 1 ATOM 874 H HB2 . CYS D 1 6 ? 15.786 30.966 43.364 1.00 60.36 ? 6 CYS C HB2 1 ATOM 875 H HB3 . CYS D 1 6 ? 16.037 31.109 44.924 1.00 60.36 ? 6 CYS C HB3 1 ATOM 876 N N . GLU D 1 7 ? 15.542 34.089 44.742 1.00 51.00 ? 7 GLU C N 1 ATOM 877 C CA . GLU D 1 7 ? 16.231 35.322 44.399 1.00 52.00 ? 7 GLU C CA 1 ATOM 878 C C . GLU D 1 7 ? 17.679 35.017 44.048 1.00 53.76 ? 7 GLU C C 1 ATOM 879 O O . GLU D 1 7 ? 18.335 34.205 44.709 1.00 54.82 ? 7 GLU C O 1 ATOM 880 C CB . GLU D 1 7 ? 16.165 36.324 45.553 1.00 52.92 ? 7 GLU C CB 1 ATOM 881 C CG . GLU D 1 7 ? 16.951 35.917 46.784 1.00 71.83 ? 7 GLU C CG 1 ATOM 882 C CD . GLU D 1 7 ? 16.688 36.826 47.970 1.00 89.48 ? 7 GLU C CD 1 ATOM 883 O OE1 . GLU D 1 7 ? 15.626 36.677 48.611 1.00 94.08 ? 7 GLU C OE1 1 ATOM 884 O OE2 . GLU D 1 7 ? 17.538 37.696 48.254 1.00 97.65 ? 7 GLU C OE2 1 ATOM 885 H H . GLU D 1 7 ? 15.591 33.882 45.576 1.00 60.48 ? 7 GLU C H 1 ATOM 886 H HA . GLU D 1 7 ? 15.807 35.722 43.624 1.00 61.68 ? 7 GLU C HA 1 ATOM 887 H HB2 . GLU D 1 7 ? 16.517 37.174 45.247 1.00 62.79 ? 7 GLU C HB2 1 ATOM 888 H HB3 . GLU D 1 7 ? 15.238 36.432 45.819 1.00 62.79 ? 7 GLU C HB3 1 ATOM 889 H HG2 . GLU D 1 7 ? 16.700 35.014 47.036 1.00 86.34 ? 7 GLU C HG2 1 ATOM 890 H HG3 . GLU D 1 7 ? 17.899 35.954 46.581 1.00 86.34 ? 7 GLU C HG3 1 ATOM 891 N N . ASP D 1 8 ? 18.169 35.667 42.999 1.00 73.69 ? 8 ASP C N 1 ATOM 892 C CA . ASP D 1 8 ? 19.535 35.458 42.541 1.00 79.51 ? 8 ASP C CA 1 ATOM 893 C C . ASP D 1 8 ? 20.310 36.771 42.573 1.00 80.70 ? 8 ASP C C 1 ATOM 894 O O . ASP D 1 8 ? 20.469 37.439 41.552 1.00 82.00 ? 8 ASP C O 1 ATOM 895 C CB . ASP D 1 8 ? 19.543 34.866 41.130 1.00 79.61 ? 8 ASP C CB 1 ATOM 896 C CG . ASP D 1 8 ? 20.827 34.123 40.818 1.00 84.22 ? 8 ASP C CG 1 ATOM 897 O OD1 . ASP D 1 8 ? 21.871 34.457 41.418 1.00 85.11 ? 8 ASP C OD1 1 ATOM 898 O OD2 . ASP D 1 8 ? 20.791 33.201 39.976 1.00 87.27 ? 8 ASP C OD2 1 ATOM 899 H H . ASP D 1 8 ? 17.728 36.239 42.533 1.00 88.57 ? 8 ASP C H 1 ATOM 900 H HA . ASP D 1 8 ? 19.977 34.830 43.134 1.00 95.56 ? 8 ASP C HA 1 ATOM 901 H HB2 . ASP D 1 8 ? 18.805 34.242 41.044 1.00 95.67 ? 8 ASP C HB2 1 ATOM 902 H HB3 . ASP D 1 8 ? 19.447 35.585 40.485 1.00 95.67 ? 8 ASP C HB3 1 HETATM 903 N N . ORN D 1 9 ? 19.500 42.095 43.619 1.00 98.85 ? 9 ORN C N 1 HETATM 904 C CA . ORN D 1 9 ? 19.108 40.778 43.036 1.00 92.33 ? 9 ORN C CA 1 HETATM 905 C CB . ORN D 1 9 ? 19.272 39.649 44.072 1.00 87.25 ? 9 ORN C CB 1 HETATM 906 C CG . ORN D 1 9 ? 20.712 39.505 44.629 1.00 88.49 ? 9 ORN C CG 1 HETATM 907 C CD . ORN D 1 9 ? 21.555 38.382 43.972 1.00 91.74 ? 9 ORN C CD 1 HETATM 908 N NE . ORN D 1 9 ? 20.798 37.152 43.804 1.00 91.19 ? 9 ORN C NE 1 HETATM 909 C C . ORN D 1 9 ? 17.646 40.824 42.521 1.00 84.67 ? 9 ORN C C 1 HETATM 910 O O . ORN D 1 9 ? 17.000 41.873 42.498 1.00 95.06 ? 9 ORN C O 1 HETATM 911 H H . ORN D 1 9 ? 19.103 42.262 44.546 1.00 118.76 ? 9 ORN C H 1 HETATM 912 H HA . ORN D 1 9 ? 19.757 40.638 42.166 1.00 110.94 ? 9 ORN C HA 1 HETATM 913 H HB2 . ORN D 1 9 ? 18.593 39.823 44.918 1.00 104.85 ? 9 ORN C HB2 1 HETATM 914 H HB3 . ORN D 1 9 ? 19.021 38.702 43.574 1.00 104.85 ? 9 ORN C HB3 1 HETATM 915 H HG2 . ORN D 1 9 ? 20.653 39.310 45.706 1.00 106.33 ? 9 ORN C HG2 1 HETATM 916 H HG3 . ORN D 1 9 ? 21.232 40.458 44.481 1.00 106.33 ? 9 ORN C HG3 1 HETATM 917 H HD2 . ORN D 1 9 ? 22.414 38.173 44.616 1.00 110.23 ? 9 ORN C HD2 1 HETATM 918 H HD3 . ORN D 1 9 ? 21.890 38.726 42.989 1.00 110.23 ? 9 ORN C HD3 1 HETATM 919 H HE1 . ORN D 1 9 ? 20.663 36.596 44.646 1.00 109.57 ? 9 ORN C HE1 1 ATOM 920 N N . ALA D 1 10 ? 17.126 39.627 42.095 1.00 64.09 ? 10 ALA C N 1 ATOM 921 C CA . ALA D 1 10 ? 15.768 39.520 41.580 1.00 55.18 ? 10 ALA C CA 1 ATOM 922 C C . ALA D 1 10 ? 15.201 38.128 41.831 1.00 52.59 ? 10 ALA C C 1 ATOM 923 O O . ALA D 1 10 ? 15.901 37.129 41.675 1.00 52.60 ? 10 ALA C O 1 ATOM 924 C CB . ALA D 1 10 ? 15.742 39.837 40.094 1.00 55.59 ? 10 ALA C CB 1 ATOM 925 H H . ALA D 1 10 ? 17.558 38.884 42.099 1.00 77.05 ? 10 ALA C H 1 ATOM 926 H HA . ALA D 1 10 ? 15.203 40.163 42.036 1.00 66.36 ? 10 ALA C HA 1 ATOM 927 H HB1 . ALA D 1 10 ? 14.830 39.760 39.771 1.00 65.99 ? 10 ALA C HB1 1 ATOM 928 H HB2 . ALA D 1 10 ? 16.066 40.741 39.958 1.00 65.99 ? 10 ALA C HB2 1 ATOM 929 H HB3 . ALA D 1 10 ? 16.313 39.207 39.627 1.00 65.99 ? 10 ALA C HB3 1 ATOM 930 N N . ILE D 1 11 ? 13.930 38.071 42.219 1.00 51.49 ? 11 ILE C N 1 ATOM 931 C CA . ILE D 1 11 ? 13.252 36.799 42.442 1.00 54.21 ? 11 ILE C CA 1 ATOM 932 C C . ILE D 1 11 ? 12.742 36.277 41.106 1.00 53.71 ? 11 ILE C C 1 ATOM 933 O O . ILE D 1 11 ? 12.074 36.999 40.357 1.00 54.57 ? 11 ILE C O 1 ATOM 934 C CB . ILE D 1 11 ? 12.106 36.959 43.454 1.00 53.23 ? 11 ILE C CB 1 ATOM 935 C CG1 . ILE D 1 11 ? 12.620 37.630 44.733 1.00 58.88 ? 11 ILE C CG1 1 ATOM 936 C CG2 . ILE D 1 11 ? 11.501 35.600 43.778 1.00 48.97 ? 11 ILE C CG2 1 ATOM 937 C CD1 . ILE D 1 11 ? 11.536 37.984 45.733 1.00 61.64 ? 11 ILE C CD1 1 ATOM 938 H H . ILE D 1 11 ? 13.436 38.761 42.361 1.00 61.07 ? 11 ILE C H 1 ATOM 939 H HA . ILE D 1 11 ? 13.885 36.156 42.799 1.00 65.20 ? 11 ILE C HA 1 ATOM 940 H HB . ILE D 1 11 ? 11.420 37.520 43.061 1.00 64.02 ? 11 ILE C HB 1 ATOM 941 H HG12 . ILE D 1 11 ? 13.241 37.028 45.172 1.00 70.80 ? 11 ILE C HG12 1 ATOM 942 H HG13 . ILE D 1 11 ? 13.076 38.451 44.491 1.00 70.80 ? 11 ILE C HG13 1 ATOM 943 H HG21 . ILE D 1 11 ? 10.781 35.719 44.416 1.00 58.90 ? 11 ILE C HG21 1 ATOM 944 H HG22 . ILE D 1 11 ? 11.158 35.205 42.961 1.00 58.90 ? 11 ILE C HG22 1 ATOM 945 H HG23 . ILE D 1 11 ? 12.189 35.030 44.156 1.00 58.90 ? 11 ILE C HG23 1 ATOM 946 H HD11 . ILE D 1 11 ? 11.946 38.401 46.507 1.00 74.11 ? 11 ILE C HD11 1 ATOM 947 H HD12 . ILE D 1 11 ? 10.911 38.598 45.317 1.00 74.11 ? 11 ILE C HD12 1 ATOM 948 H HD13 . ILE D 1 11 ? 11.076 37.172 45.999 1.00 74.11 ? 11 ILE C HD13 1 ATOM 949 N N . ILE D 1 12 ? 13.055 35.016 40.805 1.00 49.79 ? 12 ILE C N 1 ATOM 950 C CA . ILE D 1 12 ? 12.801 34.435 39.493 1.00 50.52 ? 12 ILE C CA 1 ATOM 951 C C . ILE D 1 12 ? 12.378 32.982 39.653 1.00 50.06 ? 12 ILE C C 1 ATOM 952 O O . ILE D 1 12 ? 12.548 32.370 40.710 1.00 49.32 ? 12 ILE C O 1 ATOM 953 C CB . ILE D 1 12 ? 14.048 34.522 38.585 1.00 52.19 ? 12 ILE C CB 1 ATOM 954 C CG1 . ILE D 1 12 ? 15.251 33.880 39.286 1.00 52.36 ? 12 ILE C CG1 1 ATOM 955 C CG2 . ILE D 1 12 ? 14.342 35.973 38.227 1.00 53.29 ? 12 ILE C CG2 1 ATOM 956 C CD1 . ILE D 1 12 ? 16.475 33.729 38.417 1.00 60.89 ? 12 ILE C CD1 1 ATOM 957 H H . ILE D 1 12 ? 13.422 34.468 41.358 1.00 59.37 ? 12 ILE C H 1 ATOM 958 H HA . ILE D 1 12 ? 12.078 34.918 39.064 1.00 59.91 ? 12 ILE C HA 1 ATOM 959 H HB . ILE D 1 12 ? 13.869 34.032 37.767 1.00 61.92 ? 12 ILE C HB 1 ATOM 960 H HG12 . ILE D 1 12 ? 15.496 34.429 40.047 1.00 62.12 ? 12 ILE C HG12 1 ATOM 961 H HG13 . ILE D 1 12 ? 14.996 32.995 39.591 1.00 62.12 ? 12 ILE C HG13 1 ATOM 962 H HG21 . ILE D 1 12 ? 15.127 36.004 37.657 1.00 63.23 ? 12 ILE C HG21 1 ATOM 963 H HG22 . ILE D 1 12 ? 13.578 36.343 37.758 1.00 63.23 ? 12 ILE C HG22 1 ATOM 964 H HG23 . ILE D 1 12 ? 14.505 36.472 39.042 1.00 63.23 ? 12 ILE C HG23 1 ATOM 965 H HD11 . ILE D 1 12 ? 17.182 33.317 38.938 1.00 73.21 ? 12 ILE C HD11 1 ATOM 966 H HD12 . ILE D 1 12 ? 16.254 33.169 37.656 1.00 73.21 ? 12 ILE C HD12 1 ATOM 967 H HD13 . ILE D 1 12 ? 16.756 34.606 38.113 1.00 73.21 ? 12 ILE C HD13 1 ATOM 968 N N . GLY D 1 13 ? 11.822 32.432 38.575 1.00 51.07 ? 13 GLY C N 1 ATOM 969 C CA . GLY D 1 13 ? 11.533 31.015 38.510 1.00 51.41 ? 13 GLY C CA 1 ATOM 970 C C . GLY D 1 13 ? 12.713 30.228 37.965 1.00 52.85 ? 13 GLY C C 1 ATOM 971 O O . GLY D 1 13 ? 13.468 30.708 37.125 1.00 54.29 ? 13 GLY C O 1 ATOM 972 H H . GLY D 1 13 ? 11.605 32.868 37.866 1.00 60.57 ? 13 GLY C H 1 ATOM 973 H HA2 . GLY D 1 13 ? 11.323 30.685 39.398 1.00 60.97 ? 13 GLY C HA2 1 ATOM 974 H HA3 . GLY D 1 13 ? 10.767 30.865 37.934 1.00 60.97 ? 13 GLY C HA3 1 ATOM 975 N N . LEU D 1 14 ? 12.867 29.003 38.460 1.00 53.00 ? 14 LEU C N 1 ATOM 976 C CA . LEU D 1 14 ? 13.986 28.153 38.062 1.00 54.95 ? 14 LEU C CA 1 ATOM 977 C C . LEU D 1 14 ? 13.582 26.684 38.001 1.00 56.17 ? 14 LEU C C 1 ATOM 978 O O . LEU D 1 14 ? 13.096 26.129 38.984 1.00 55.18 ? 14 LEU C O 1 ATOM 979 C CB . LEU D 1 14 ? 15.156 28.325 39.036 1.00 54.66 ? 14 LEU C CB 1 ATOM 980 C CG . LEU D 1 14 ? 15.842 29.693 39.055 1.00 54.87 ? 14 LEU C CG 1 ATOM 981 C CD1 . LEU D 1 14 ? 16.754 29.814 40.263 1.00 54.35 ? 14 LEU C CD1 1 ATOM 982 C CD2 . LEU D 1 14 ? 16.627 29.917 37.772 1.00 56.89 ? 14 LEU C CD2 1 ATOM 983 H H . LEU D 1 14 ? 12.335 28.639 39.029 1.00 62.89 ? 14 LEU C H 1 ATOM 984 H HA . LEU D 1 14 ? 14.288 28.418 37.180 1.00 65.22 ? 14 LEU C HA 1 ATOM 985 H HB2 . LEU D 1 14 ? 14.829 28.156 39.933 1.00 64.88 ? 14 LEU C HB2 1 ATOM 986 H HB3 . LEU D 1 14 ? 15.834 27.668 38.813 1.00 64.88 ? 14 LEU C HB3 1 ATOM 987 H HG . LEU D 1 14 ? 15.166 30.386 39.118 1.00 65.98 ? 14 LEU C HG 1 ATOM 988 H HD11 . LEU D 1 14 ? 17.177 30.687 40.253 1.00 64.50 ? 14 LEU C HD11 1 ATOM 989 H HD12 . LEU D 1 14 ? 16.224 29.711 41.069 1.00 64.50 ? 14 LEU C HD12 1 ATOM 990 H HD13 . LEU D 1 14 ? 17.429 29.119 40.219 1.00 64.50 ? 14 LEU C HD13 1 ATOM 991 H HD21 . LEU D 1 14 ? 17.051 30.789 37.809 1.00 67.79 ? 14 LEU C HD21 1 ATOM 992 H HD22 . LEU D 1 14 ? 17.301 29.224 37.689 1.00 67.79 ? 14 LEU C HD22 1 ATOM 993 H HD23 . LEU D 1 14 ? 16.018 29.878 37.018 1.00 67.79 ? 14 LEU C HD23 1 HETATM 994 N N . ORN D 1 15 ? 13.793 26.058 36.846 1.00 61.80 ? 15 ORN C N 1 HETATM 995 C CA . ORN D 1 15 ? 13.510 24.792 36.713 1.00 68.22 ? 15 ORN C CA 1 HETATM 996 C CB . ORN D 1 15 ? 13.162 24.444 35.283 1.00 75.58 ? 15 ORN C CB 1 HETATM 997 C CG . ORN D 1 15 ? 14.359 24.585 34.363 1.00 83.31 ? 15 ORN C CG 1 HETATM 998 C CD . ORN D 1 15 ? 14.065 23.913 33.037 1.00 91.25 ? 15 ORN C CD 1 HETATM 999 N NE . ORN D 1 15 ? 12.903 24.482 32.432 1.00 93.75 ? 15 ORN C NE 1 HETATM 1000 C C . ORN D 1 15 ? 14.478 24.032 37.255 1.00 66.90 ? 15 ORN C C 1 HETATM 1001 O O . ORN D 1 15 ? 15.616 24.454 37.301 1.00 65.85 ? 15 ORN C O 1 HETATM 1002 H H . ORN D 1 15 ? 14.137 26.492 36.119 1.00 74.30 ? 15 ORN C H 1 HETATM 1003 H HA . ORN D 1 15 ? 12.659 24.592 37.157 1.00 82.00 ? 15 ORN C HA 1 HETATM 1004 H HB2 . ORN D 1 15 ? 12.450 25.037 34.972 1.00 90.84 ? 15 ORN C HB2 1 HETATM 1005 H HB3 . ORN D 1 15 ? 12.844 23.520 35.252 1.00 90.84 ? 15 ORN C HB3 1 HETATM 1006 H HG2 . ORN D 1 15 ? 15.136 24.157 34.774 1.00 100.12 ? 15 ORN C HG2 1 HETATM 1007 H HG3 . ORN D 1 15 ? 14.550 25.533 34.217 1.00 100.12 ? 15 ORN C HG3 1 HETATM 1008 H HD2 . ORN D 1 15 ? 13.916 22.956 33.186 1.00 109.65 ? 15 ORN C HD2 1 HETATM 1009 H HD3 . ORN D 1 15 ? 14.832 24.031 32.438 1.00 109.65 ? 15 ORN C HD3 1 HETATM 1010 H HE1 . ORN D 1 15 ? 12.180 24.362 32.985 1.00 112.65 ? 15 ORN C HE1 1 HETATM 1011 H HE2 . ORN D 1 15 ? 13.038 25.380 32.295 1.00 112.65 ? 15 ORN C HE2 1 HETATM 1012 H HN3 . ORN D 1 15 ? 12.745 24.071 31.627 1.00 112.65 ? 15 ORN C HN3 1 ATOM 1013 N N . VAL D 1 16 ? 14.136 22.837 37.716 1.00 73.62 ? 16 VAL C N 1 ATOM 1014 C CA . VAL D 1 16 ? 14.795 21.705 38.357 1.00 70.64 ? 16 VAL C CA 1 ATOM 1015 C C . VAL D 1 16 ? 14.161 20.407 37.874 1.00 69.79 ? 16 VAL C C 1 ATOM 1016 O O . VAL D 1 16 ? 13.316 19.829 38.555 1.00 68.59 ? 16 VAL C O 1 ATOM 1017 C CB . VAL D 1 16 ? 14.724 21.814 39.890 1.00 62.23 ? 16 VAL C CB 1 ATOM 1018 C CG1 . VAL D 1 16 ? 15.421 20.629 40.553 1.00 64.80 ? 16 VAL C CG1 1 ATOM 1019 C CG2 . VAL D 1 16 ? 15.340 23.124 40.359 1.00 60.13 ? 16 VAL C CG2 1 ATOM 1020 H H . VAL D 1 16 ? 13.293 22.725 37.591 1.00 88.48 ? 16 VAL C H 1 ATOM 1021 H HA . VAL D 1 16 ? 15.731 21.697 38.100 1.00 84.91 ? 16 VAL C HA 1 ATOM 1022 H HB . VAL D 1 16 ? 13.793 21.806 40.164 1.00 73.96 ? 16 VAL C HB 1 ATOM 1023 H HG11 . VAL D 1 16 ? 15.360 20.725 41.516 1.00 77.04 ? 16 VAL C HG11 1 ATOM 1024 H HG12 . VAL D 1 16 ? 14.984 19.809 40.273 1.00 77.04 ? 16 VAL C HG12 1 ATOM 1025 H HG13 . VAL D 1 16 ? 16.352 20.618 40.280 1.00 77.04 ? 16 VAL C HG13 1 ATOM 1026 H HG21 . VAL D 1 16 ? 15.284 23.170 41.326 1.00 71.44 ? 16 VAL C HG21 1 ATOM 1027 H HG22 . VAL D 1 16 ? 16.269 23.153 40.080 1.00 71.44 ? 16 VAL C HG22 1 ATOM 1028 H HG23 . VAL D 1 16 ? 14.852 23.862 39.963 1.00 71.44 ? 16 VAL C HG23 1 HETATM 1029 O O . HOH E 2 . ? -5.962 22.387 26.443 1.00 90.44 ? 101 HOH D O 1 HETATM 1030 O O . HOH F 2 . ? -0.175 21.085 58.711 1.00 58.51 ? 101 HOH B O 1 HETATM 1031 O O . HOH F 2 . ? -0.294 21.348 51.035 1.00 46.56 ? 102 HOH B O 1 HETATM 1032 O O . HOH F 2 . ? 11.621 36.879 49.604 1.00 43.59 ? 103 HOH B O 1 HETATM 1033 O O . HOH G 2 . ? 19.861 32.298 38.459 1.00 51.86 ? 101 HOH C O 1 HETATM 1034 O O . HOH G 2 . ? 13.645 35.888 49.171 1.00 42.21 ? 102 HOH C O 1 HETATM 1035 O O . HOH G 2 . ? 22.266 34.346 44.000 1.00 44.19 ? 103 HOH C O 1 # loop_ _atom_site_anisotrop.id _atom_site_anisotrop.type_symbol _atom_site_anisotrop.pdbx_label_atom_id _atom_site_anisotrop.pdbx_label_alt_id _atom_site_anisotrop.pdbx_label_comp_id _atom_site_anisotrop.pdbx_label_asym_id _atom_site_anisotrop.pdbx_label_seq_id _atom_site_anisotrop.pdbx_PDB_ins_code _atom_site_anisotrop.U[1][1] _atom_site_anisotrop.U[2][2] _atom_site_anisotrop.U[3][3] _atom_site_anisotrop.U[1][2] _atom_site_anisotrop.U[1][3] _atom_site_anisotrop.U[2][3] _atom_site_anisotrop.pdbx_auth_seq_id _atom_site_anisotrop.pdbx_auth_comp_id _atom_site_anisotrop.pdbx_auth_asym_id _atom_site_anisotrop.pdbx_auth_atom_id 1 N N . ORN A 1 ? 0.9981 0.6049 0.7139 0.0789 0.1857 0.0951 1 ORN A N 2 C CA . ORN A 1 ? 0.9348 0.5951 0.7096 0.0748 0.1585 0.0914 1 ORN A CA 3 C CB . ORN A 1 ? 0.8956 0.5697 0.7452 0.0791 0.1846 0.0850 1 ORN A CB 4 C CG . ORN A 1 ? 0.9366 0.5830 0.7871 0.0954 0.2054 0.1082 1 ORN A CG 5 C CD . ORN A 1 ? 0.9504 0.6289 0.8411 0.1058 0.1870 0.1167 1 ORN A CD 6 N NE . ORN A 1 ? 0.8905 0.6148 0.8481 0.1006 0.1816 0.0911 1 ORN A NE 7 C C . ORN A 1 ? 0.8869 0.5818 0.6799 0.0580 0.1318 0.0714 1 ORN A C 8 O O . ORN A 1 ? 0.9209 0.5963 0.6868 0.0497 0.1316 0.0591 1 ORN A O 20 N N . CYS A 2 ? 0.8336 0.5821 0.6762 0.0540 0.1099 0.0696 2 CYS A N 21 C CA . CYS A 2 ? 0.7884 0.5766 0.6547 0.0377 0.0845 0.0575 2 CYS A CA 22 C C . CYS A 2 ? 0.7323 0.5544 0.6639 0.0334 0.0988 0.0402 2 CYS A C 23 O O . CYS A 2 ? 0.7255 0.5492 0.6884 0.0442 0.1197 0.0376 2 CYS A O 24 C CB . CYS A 2 ? 0.7823 0.6093 0.6467 0.0352 0.0455 0.0735 2 CYS A CB 25 S SG . CYS A 2 ? 0.8559 0.6444 0.6440 0.0404 0.0190 0.0941 2 CYS A SG 30 N N . VAL A 3 ? 0.7533 0.5999 0.7046 0.0177 0.0850 0.0283 3 VAL A N 31 C CA . VAL A 3 ? 0.7795 0.6597 0.7844 0.0118 0.0922 0.0119 3 VAL A CA 32 C C . VAL A 3 ? 0.7437 0.6841 0.7670 0.0023 0.0629 0.0176 3 VAL A C 33 O O . VAL A 3 ? 0.8176 0.7665 0.8262 -0.0104 0.0371 0.0265 3 VAL A O 34 C CB . VAL A 3 ? 0.7397 0.5969 0.7580 0.0017 0.1044 -0.0043 3 VAL A CB 35 C CG1 . VAL A 3 ? 0.8653 0.7114 0.8558 -0.0105 0.0827 -0.0013 3 VAL A CG1 36 C CG2 . VAL A 3 ? 0.7720 0.6661 0.8428 -0.0058 0.1040 -0.0201 3 VAL A CG2 46 N N . PHE A 4 ? 0.7590 0.7403 0.8153 0.0090 0.0679 0.0126 4 PHE A N 47 C CA . PHE A 4 ? 0.8053 0.8503 0.8800 0.0027 0.0474 0.0201 4 PHE A CA 48 C C . PHE A 4 ? 0.7202 0.7976 0.8262 -0.0017 0.0544 0.0010 4 PHE A C 49 O O . PHE A 4 ? 0.7537 0.8081 0.8744 0.0054 0.0749 -0.0193 4 PHE A O 50 C CB . PHE A 4 ? 0.9405 1.0129 1.0207 0.0184 0.0459 0.0335 4 PHE A CB 51 C CG . PHE A 4 ? 0.9724 1.0126 1.0206 0.0239 0.0353 0.0534 4 PHE A CG 52 C CD1 . PHE A 4 ? 0.9872 1.0383 1.0187 0.0114 0.0041 0.0722 4 PHE A CD1 53 C CD2 . PHE A 4 ? 1.0318 1.0297 1.0669 0.0409 0.0537 0.0543 4 PHE A CD2 54 C CE1 . PHE A 4 ? 1.0349 1.0546 1.0316 0.0164 -0.0107 0.0885 4 PHE A CE1 55 C CE2 . PHE A 4 ? 1.1568 1.1250 1.1551 0.0462 0.0414 0.0744 4 PHE A CE2 56 C CZ . PHE A 4 ? 1.1306 1.1094 1.1068 0.0342 0.0080 0.0899 4 PHE A CZ 66 N N . H7V A 5 ? 0.7584 0.8888 0.8749 -0.0138 0.0360 0.0088 5 H7V A N 67 C CA . H7V A 5 ? 0.7755 0.9385 0.9116 -0.0181 0.0392 -0.0077 5 H7V A CA 68 C C . H7V A 5 ? 0.7382 0.9444 0.8835 -0.0056 0.0470 -0.0129 5 H7V A C 69 O O . H7V A 5 ? 0.7967 1.0571 0.9446 -0.0092 0.0366 0.0032 5 H7V A O 70 C CB . H7V A 5 ? 0.8445 1.0327 0.9853 -0.0400 0.0170 0.0023 5 H7V A CB 71 C C01 . H7V A 5 ? 0.9554 1.0973 1.0875 -0.0531 0.0049 0.0099 5 H7V A C01 72 C C02 . H7V A 5 ? 1.0354 1.1151 1.1658 -0.0462 0.0259 -0.0101 5 H7V A C02 73 C C03 . H7V A 5 ? 1.0719 1.1067 1.1865 -0.0546 0.0177 -0.0038 5 H7V A C03 74 C C04 . H7V A 5 ? 1.0368 1.0896 1.1644 -0.0746 -0.0100 0.0065 5 H7V A C04 75 C C05 . H7V A 5 ? 1.0015 1.1212 1.1423 -0.0849 -0.0316 0.0250 5 H7V A C05 76 C C06 . H7V A 5 ? 0.9649 1.1291 1.1122 -0.0734 -0.0163 0.0171 5 H7V A C06 77 C C07 . H7V A 5 ? 0.7459 0.9180 0.8606 -0.0210 0.0129 0.0352 5 H7V A C07 95 N N . CYS A 6 ? 0.5096 0.6956 0.6644 0.0112 0.0679 -0.0370 6 CYS A N 96 C CA . CYS A 6 ? 0.5177 0.7413 0.6826 0.0303 0.0797 -0.0474 6 CYS A CA 97 C C . CYS A 6 ? 0.5333 0.7727 0.7058 0.0336 0.0863 -0.0797 6 CYS A C 98 O O . CYS A 6 ? 0.5514 0.7690 0.7266 0.0208 0.0807 -0.0931 6 CYS A O 99 C CB . CYS A 6 ? 0.5375 0.7237 0.7099 0.0509 0.0957 -0.0494 6 CYS A CB 100 S SG . CYS A 6 ? 0.6024 0.7633 0.7565 0.0488 0.0843 -0.0134 6 CYS A SG 105 N N . GLU A 7 ? 0.7192 0.9965 0.8958 0.0519 0.0972 -0.0932 7 GLU A N 106 C CA . GLU A 7 ? 0.7332 1.0300 0.9075 0.0576 0.1013 -0.1269 7 GLU A CA 107 C C . GLU A 7 ? 0.8039 1.0487 0.9987 0.0729 0.1147 -0.1617 7 GLU A C 108 O O . GLU A 7 ? 0.8376 1.0397 1.0495 0.0828 0.1253 -0.1562 7 GLU A O 109 C CB . GLU A 7 ? 0.8912 1.2577 1.0562 0.0718 0.1089 -0.1267 7 GLU A CB 110 C CG . GLU A 7 ? 1.0709 1.4975 1.2151 0.0540 0.0954 -0.1046 7 GLU A CG 111 C CD . GLU A 7 ? 1.1615 1.6609 1.2975 0.0699 0.1095 -0.1019 7 GLU A CD 112 O OE1 . GLU A 7 ? 1.1687 1.6826 1.3243 0.0880 0.1235 -0.0928 7 GLU A OE1 113 O OE2 . GLU A 7 ? 1.1998 1.7433 1.3101 0.0652 0.1073 -0.1079 7 GLU A OE2 120 N N . ASP A 8 ? 1.2453 1.4933 1.4385 0.0739 0.1119 -0.1966 8 ASP A N 121 C CA . ASP A 8 ? 1.3059 1.5074 1.5245 0.0871 0.1204 -0.2339 8 ASP A CA 122 C C . ASP A 8 ? 1.3184 1.5441 1.5226 0.0914 0.1128 -0.2740 8 ASP A C 123 O O . ASP A 8 ? 1.2932 1.4920 1.5075 0.0797 0.0993 -0.2962 8 ASP A O 124 C CB . ASP A 8 ? 1.2657 1.4045 1.5110 0.0723 0.1179 -0.2306 8 ASP A CB 125 C CG . ASP A 8 ? 1.3442 1.4308 1.6279 0.0849 0.1282 -0.2605 8 ASP A CG 126 O OD1 . ASP A 8 ? 1.3873 1.4789 1.6762 0.0934 0.1234 -0.2995 8 ASP A OD1 127 O OD2 . ASP A 8 ? 1.3926 1.4317 1.7004 0.0862 0.1406 -0.2444 8 ASP A OD2 132 N N . ORN A 9 ? 1.3190 1.8192 1.3646 0.0523 0.0752 -0.2046 9 ORN A N 133 C CA . ORN A 9 ? 1.3660 1.8071 1.4249 0.0607 0.0720 -0.2530 9 ORN A CA 134 C CB . ORN A 9 ? 1.3911 1.8022 1.4777 0.0872 0.0963 -0.2734 9 ORN A CB 135 C CG . ORN A 9 ? 1.3921 1.7300 1.5117 0.0918 0.0930 -0.3119 9 ORN A CG 136 C CD . ORN A 9 ? 1.3927 1.7002 1.5445 0.1170 0.1160 -0.3231 9 ORN A CD 137 N NE . ORN A 9 ? 1.3710 1.6513 1.5505 0.1094 0.1214 -0.2834 9 ORN A NE 138 C C . ORN A 9 ? 1.3777 1.7623 1.4678 0.0375 0.0517 -0.2460 9 ORN A C 139 O O . ORN A 9 ? 1.4287 1.7987 1.5160 0.0259 0.0310 -0.2654 9 ORN A O 149 N N . ALA A 10 ? 1.0189 1.3718 1.1396 0.0318 0.0584 -0.2175 10 ALA A N 150 C CA . ALA A 10 ? 0.8863 1.1868 1.0373 0.0134 0.0468 -0.2096 10 ALA A CA 151 C C . ALA A 10 ? 0.8478 1.1260 1.0137 0.0104 0.0563 -0.1756 10 ALA A C 152 O O . ALA A 10 ? 0.9292 1.1816 1.1077 0.0263 0.0745 -0.1785 10 ALA A O 153 C CB . ALA A 10 ? 0.8432 1.0894 1.0241 0.0202 0.0492 -0.2487 10 ALA A CB 159 N N . ILE A 11 ? 0.5820 0.8681 0.7455 -0.0097 0.0416 -0.1438 11 ILE A N 160 C CA . ILE A 11 ? 0.5593 0.8283 0.7273 -0.0140 0.0449 -0.1124 11 ILE A CA 161 C C . ILE A 11 ? 0.5743 0.7808 0.7651 -0.0230 0.0453 -0.1146 11 ILE A C 162 O O . ILE A 11 ? 0.6389 0.8373 0.8423 -0.0384 0.0308 -0.1167 11 ILE A O 163 C CB . ILE A 11 ? 0.4972 0.8132 0.6512 -0.0297 0.0277 -0.0766 11 ILE A CB 164 C CG1 . ILE A 11 ? 0.5302 0.9142 0.6651 -0.0198 0.0331 -0.0716 11 ILE A CG1 165 C CG2 . ILE A 11 ? 0.4815 0.7744 0.6392 -0.0344 0.0259 -0.0487 11 ILE A CG2 166 C CD1 . ILE A 11 ? 0.6574 1.0955 0.7845 -0.0368 0.0170 -0.0330 11 ILE A CD1 178 N N . ILE A 12 ? 0.5059 0.6705 0.7027 -0.0125 0.0626 -0.1116 12 ILE A N 179 C CA . ILE A 12 ? 0.5059 0.6111 0.7216 -0.0167 0.0717 -0.1133 12 ILE A CA 180 C C . ILE A 12 ? 0.5077 0.5882 0.7046 -0.0131 0.0791 -0.0888 12 ILE A C 181 O O . ILE A 12 ? 0.5070 0.6153 0.6838 -0.0079 0.0743 -0.0718 12 ILE A O 182 C CB . ILE A 12 ? 0.6035 0.6722 0.8482 -0.0054 0.0890 -0.1409 12 ILE A CB 183 C CG1 . ILE A 12 ? 0.8580 0.9306 1.0974 0.0162 0.1034 -0.1479 12 ILE A CG1 184 C CG2 . ILE A 12 ? 0.5804 0.6631 0.8455 -0.0128 0.0753 -0.1672 12 ILE A CG2 185 C CD1 . ILE A 12 ? 1.0402 1.0751 1.2743 0.0263 0.1206 -0.1283 12 ILE A CD1 197 N N . GLY A 13 ? 0.5320 0.5607 0.7359 -0.0156 0.0907 -0.0869 13 GLY A N 198 C CA . GLY A 13 ? 0.5300 0.5265 0.7077 -0.0099 0.0995 -0.0677 13 GLY A CA 199 C C . GLY A 13 ? 0.5650 0.5301 0.7469 0.0081 0.1232 -0.0712 13 GLY A C 200 O O . GLY A 13 ? 0.5860 0.5279 0.7997 0.0119 0.1390 -0.0883 13 GLY A O 204 N N . LEU A 14 ? 0.6158 0.5803 0.7702 0.0185 0.1229 -0.0529 14 LEU A N 205 C CA . LEU A 14 ? 0.6038 0.5413 0.7624 0.0367 0.1419 -0.0504 14 LEU A CA 206 C C . LEU A 14 ? 0.6839 0.5852 0.8031 0.0414 0.1458 -0.0254 14 LEU A C 207 O O . LEU A 14 ? 0.7356 0.6542 0.8239 0.0384 0.1260 -0.0085 14 LEU A O 208 C CB . LEU A 14 ? 0.6167 0.5960 0.7863 0.0502 0.1364 -0.0544 14 LEU A CB 209 C CG . LEU A 14 ? 0.6388 0.6046 0.8444 0.0659 0.1536 -0.0753 14 LEU A CG 210 C CD1 . LEU A 14 ? 0.6441 0.6548 0.8575 0.0818 0.1489 -0.0801 14 LEU A CD1 211 C CD2 . LEU A 14 ? 0.7568 0.6649 0.9668 0.0755 0.1737 -0.0630 14 LEU A CD2 223 N N . ORN A 15 ? 0.8669 0.7182 0.9874 0.0484 0.1703 -0.0219 15 ORN A N 224 C CA . ORN A 15 ? 0.9646 0.7823 1.0435 0.0539 0.1756 -0.0002 15 ORN A CA 225 C CB . ORN A 15 ? 1.0704 0.8396 1.1434 0.0506 0.2020 0.0005 15 ORN A CB 226 C CG . ORN A 15 ? 1.0711 0.8154 1.1912 0.0580 0.2302 -0.0043 15 ORN A CG 227 C CD . ORN A 15 ? 1.0080 0.7163 1.1377 0.0515 0.2575 -0.0051 15 ORN A CD 228 N NE . ORN A 15 ? 1.0229 0.6971 1.0905 0.0563 0.2695 0.0169 15 ORN A NE 229 C C . ORN A 15 ? 0.9696 0.7844 1.0471 0.0698 0.1774 0.0134 15 ORN A C 230 O O . ORN A 15 ? 1.0528 0.8606 1.1707 0.0793 0.1927 0.0049 15 ORN A O 242 N N . VAL A 16 ? 0.9177 0.7362 0.9539 0.0743 0.1595 0.0354 16 VAL A N 243 C CA . VAL A 16 ? 0.9541 0.7738 0.9784 0.0897 0.1505 0.0575 16 VAL A CA 244 C C . VAL A 16 ? 0.9697 0.7430 0.9324 0.0931 0.1509 0.0829 16 VAL A C 245 O O . VAL A 16 ? 0.9380 0.7181 0.8577 0.0890 0.1242 0.0956 16 VAL A O 246 C CB . VAL A 16 ? 0.9347 0.8123 0.9661 0.0883 0.1198 0.0615 16 VAL A CB 247 C CG1 . VAL A 16 ? 0.9401 0.8227 0.9699 0.1053 0.1086 0.0856 16 VAL A CG1 248 C CG2 . VAL A 16 ? 0.9070 0.8323 0.9885 0.0867 0.1224 0.0369 16 VAL A CG2 258 N N . ORN B 1 ? 1.2084 1.4178 1.1465 0.0148 0.3441 0.2884 1 ORN D N 259 C CA . ORN B 1 ? 1.2097 1.3395 1.0756 0.0160 0.3290 0.2298 1 ORN D CA 260 C CB . ORN B 1 ? 1.2271 1.2868 1.0431 0.0404 0.3375 0.2108 1 ORN D CB 261 C CG . ORN B 1 ? 1.3539 1.3796 1.1721 0.0814 0.3852 0.2488 1 ORN D CG 262 C CD . ORN B 1 ? 1.3961 1.3341 1.1507 0.1017 0.4011 0.2216 1 ORN D CD 263 N NE . ORN B 1 ? 1.4825 1.4045 1.1979 0.0763 0.3606 0.1715 1 ORN D NE 264 C C . ORN B 1 ? 1.1517 1.3171 1.0229 -0.0300 0.2889 0.1933 1 ORN D C 265 O O . ORN B 1 ? 1.1422 1.3860 1.0627 -0.0664 0.2753 0.2073 1 ORN D O 277 N N . CYS B 2 ? 0.9497 1.0547 0.7665 -0.0300 0.2721 0.1460 2 CYS D N 278 C CA . CYS B 2 ? 0.8636 0.9880 0.6828 -0.0680 0.2413 0.1104 2 CYS D CA 279 C C . CYS B 2 ? 0.8430 0.9638 0.6493 -0.0768 0.2200 0.0900 2 CYS D C 280 O O . CYS B 2 ? 0.8621 0.9613 0.6559 -0.0535 0.2301 0.1018 2 CYS D O 281 C CB . CYS B 2 ? 0.8942 0.9646 0.6758 -0.0623 0.2394 0.0803 2 CYS D CB 282 S SG . CYS B 2 ? 0.9113 0.9874 0.7126 -0.0568 0.2636 0.1009 2 CYS D SG 287 N N . VAL B 3 ? 0.8265 0.9649 0.6371 -0.1108 0.1946 0.0592 3 VAL D N 288 C CA . VAL B 3 ? 0.8920 1.0254 0.6899 -0.1207 0.1729 0.0367 3 VAL D CA 289 C C . VAL B 3 ? 0.8256 0.9334 0.6040 -0.1389 0.1547 -0.0041 3 VAL D C 290 O O . VAL B 3 ? 0.7735 0.9126 0.5773 -0.1720 0.1506 -0.0152 3 VAL D O 291 C CB . VAL B 3 ? 1.1045 1.3162 0.9493 -0.1494 0.1624 0.0566 3 VAL D CB 292 C CG1 . VAL B 3 ? 1.2235 1.4992 1.1040 -0.1951 0.1558 0.0566 3 VAL D CG1 293 C CG2 . VAL B 3 ? 1.2239 1.4284 1.0558 -0.1586 0.1409 0.0332 3 VAL D CG2 303 N N . PHE B 4 ? 0.8363 0.8869 0.5704 -0.1194 0.1468 -0.0251 4 PHE D N 304 C CA . PHE B 4 ? 0.8768 0.9059 0.5982 -0.1318 0.1306 -0.0561 4 PHE D CA 305 C C . PHE B 4 ? 0.8360 0.8712 0.5542 -0.1462 0.1078 -0.0752 4 PHE D C 306 O O . PHE B 4 ? 0.7975 0.8291 0.5046 -0.1350 0.1061 -0.0675 4 PHE D O 307 C CB . PHE B 4 ? 0.9638 0.9359 0.6402 -0.1035 0.1344 -0.0608 4 PHE D CB 308 C CG . PHE B 4 ? 1.1364 1.0950 0.8058 -0.0812 0.1590 -0.0381 4 PHE D CG 309 C CD1 . PHE B 4 ? 1.2004 1.1724 0.8976 -0.0885 0.1716 -0.0321 4 PHE D CD1 310 C CD2 . PHE B 4 ? 1.2844 1.2121 0.9188 -0.0535 0.1739 -0.0234 4 PHE D CD2 311 C CE1 . PHE B 4 ? 1.2736 1.2341 0.9661 -0.0673 0.1945 -0.0098 4 PHE D CE1 312 C CE2 . PHE B 4 ? 1.3190 1.2325 0.9463 -0.0323 0.1990 -0.0019 4 PHE D CE2 313 C CZ . PHE B 4 ? 1.3272 1.2597 0.9845 -0.0385 0.2073 0.0059 4 PHE D CZ 323 N N . H7V B 5 ? 1.0377 1.0788 0.7678 -0.1698 0.0945 -0.0989 5 H7V D N 324 C CA . H7V B 5 ? 0.9957 1.0430 0.7243 -0.1834 0.0735 -0.1166 5 H7V D CA 325 C C . H7V B 5 ? 0.9933 0.9990 0.6886 -0.1673 0.0618 -0.1291 5 H7V D C 326 O O . H7V B 5 ? 1.0280 1.0222 0.7258 -0.1736 0.0548 -0.1433 5 H7V D O 327 C CB . H7V B 5 ? 1.0109 1.0940 0.7726 -0.2226 0.0673 -0.1341 5 H7V D CB 328 C C01 . H7V B 5 ? 1.1079 1.2418 0.9021 -0.2505 0.0808 -0.1217 5 H7V D C01 329 C C02 . H7V B 5 ? 1.1008 1.2656 0.9163 -0.2965 0.0767 -0.1445 5 H7V D C02 330 C C03 . H7V B 5 ? 1.1038 1.3174 0.9441 -0.3335 0.0913 -0.1366 5 H7V D C03 331 C C04 . H7V B 5 ? 1.1093 1.3793 0.9637 -0.3315 0.0869 -0.0998 5 H7V D C04 332 C C05 . H7V B 5 ? 1.1374 1.3729 0.9769 -0.2784 0.0926 -0.0746 5 H7V D C05 333 C C06 . H7V B 5 ? 1.1808 1.3575 0.9868 -0.2462 0.0807 -0.0912 5 H7V D C06 334 C C07 . H7V B 5 ? 1.0258 1.0499 0.7625 -0.1747 0.1010 -0.1103 5 H7V D C07 352 N N . CYS B 6 ? 0.9089 0.8874 0.5692 -0.1457 0.0612 -0.1230 6 CYS D N 353 C CA . CYS B 6 ? 0.9113 0.8449 0.5248 -0.1324 0.0490 -0.1355 6 CYS D CA 354 C C . CYS B 6 ? 0.8529 0.7830 0.4567 -0.1414 0.0306 -0.1505 6 CYS D C 355 O O . CYS B 6 ? 0.8846 0.8443 0.5164 -0.1524 0.0299 -0.1478 6 CYS D O 356 C CB . CYS B 6 ? 1.0020 0.8949 0.5690 -0.1064 0.0663 -0.1237 6 CYS D CB 357 S SG . CYS B 6 ? 1.0220 0.9164 0.5982 -0.0924 0.0892 -0.1035 6 CYS D SG 362 N N . GLU B 7 ? 0.9005 0.7986 0.4650 -0.1383 0.0151 -0.1636 7 GLU D N 363 C CA . GLU B 7 ? 1.0245 0.9165 0.5779 -0.1491 -0.0045 -0.1800 7 GLU D CA 364 C C . GLU B 7 ? 1.0765 0.9200 0.5690 -0.1384 0.0009 -0.1849 7 GLU D C 365 O O . GLU B 7 ? 1.1314 0.9460 0.5774 -0.1321 0.0003 -0.1858 7 GLU D O 366 C CB . GLU B 7 ? 1.2458 1.1475 0.8095 -0.1616 -0.0280 -0.1908 7 GLU D CB 367 C CG . GLU B 7 ? 1.4419 1.3343 0.9874 -0.1723 -0.0508 -0.2063 7 GLU D CG 368 C CD . GLU B 7 ? 1.5644 1.4723 1.1286 -0.1820 -0.0714 -0.2092 7 GLU D CD 369 O OE1 . GLU B 7 ? 1.5505 1.4804 1.1555 -0.1928 -0.0809 -0.2154 7 GLU D OE1 370 O OE2 . GLU B 7 ? 1.6687 1.5702 1.2153 -0.1749 -0.0755 -0.1987 7 GLU D OE2 377 N N . ASP B 8 ? 1.2700 1.1044 0.7618 -0.1384 0.0093 -0.1871 8 ASP D N 378 C CA . ASP B 8 ? 1.5392 1.3194 0.9724 -0.1350 0.0180 -0.1989 8 ASP D CA 379 C C . ASP B 8 ? 1.4912 1.2705 0.9138 -0.1548 -0.0113 -0.2200 8 ASP D C 380 O O . ASP B 8 ? 1.2141 0.9898 0.6470 -0.1603 -0.0100 -0.2264 8 ASP D O 381 C CB . ASP B 8 ? 1.6360 1.4015 1.0798 -0.1217 0.0507 -0.1861 8 ASP D CB 382 C CG . ASP B 8 ? 1.7615 1.5176 1.2056 -0.0999 0.0840 -0.1631 8 ASP D CG 383 O OD1 . ASP B 8 ? 1.7954 1.5547 1.2280 -0.0962 0.0805 -0.1598 8 ASP D OD1 384 O OD2 . ASP B 8 ? 1.6954 1.4421 1.1553 -0.0851 0.1159 -0.1447 8 ASP D OD2 389 N N . ORN B 9 ? 2.0525 1.9353 1.6538 -0.1749 -0.0920 -0.2287 9 ORN D N 390 C CA . ORN B 9 ? 2.0530 1.9264 1.6231 -0.1752 -0.0782 -0.2270 9 ORN D CA 391 C CB . ORN B 9 ? 2.1926 2.0608 1.7433 -0.1718 -0.0910 -0.2258 9 ORN D CB 392 C CG . ORN B 9 ? 2.2586 2.1159 1.7750 -0.1712 -0.0776 -0.2226 9 ORN D CG 393 C CD . ORN B 9 ? 2.2893 2.1017 1.7378 -0.1662 -0.0647 -0.2261 9 ORN D CD 394 N NE . ORN B 9 ? 2.1719 1.9633 1.5889 -0.1615 -0.0374 -0.2233 9 ORN D NE 395 C C . ORN B 9 ? 1.9206 1.8334 1.5292 -0.1837 -0.0724 -0.2203 9 ORN D C 396 O O . ORN B 9 ? 1.9634 1.9043 1.6140 -0.1865 -0.0832 -0.2163 9 ORN D O 406 N N . ALA B 10 ? 1.1692 1.0829 0.7583 -0.1913 -0.0507 -0.2197 10 ALA D N 407 C CA . ALA B 10 ? 1.0537 1.0181 0.6893 -0.1992 -0.0438 -0.2067 10 ALA D CA 408 C C . ALA B 10 ? 0.9019 0.8680 0.5368 -0.1910 -0.0305 -0.1961 10 ALA D C 409 O O . ALA B 10 ? 1.0626 0.9901 0.6587 -0.1742 -0.0209 -0.1937 10 ALA D O 410 C CB . ALA B 10 ? 1.2847 1.2726 0.9457 -0.1950 -0.0274 -0.1864 10 ALA D CB 416 N N . ILE B 11 ? 0.9648 0.9754 0.6405 -0.2061 -0.0284 -0.1907 11 ILE D N 417 C CA . ILE B 11 ? 0.8791 0.8974 0.5629 -0.2025 -0.0131 -0.1798 11 ILE D CA 418 C C . ILE B 11 ? 0.8327 0.8890 0.5424 -0.2030 0.0037 -0.1547 11 ILE D C 419 O O . ILE B 11 ? 0.7814 0.8858 0.5235 -0.2230 -0.0012 -0.1487 11 ILE D O 420 C CB . ILE B 11 ? 0.7701 0.8073 0.4803 -0.2237 -0.0167 -0.1924 11 ILE D CB 421 C CG1 . ILE B 11 ? 0.7801 0.7875 0.4755 -0.2200 -0.0316 -0.2077 11 ILE D CG1 422 C CG2 . ILE B 11 ? 0.8066 0.8481 0.5262 -0.2212 0.0029 -0.1815 11 ILE D CG2 423 C CD1 . ILE B 11 ? 0.8476 0.8692 0.5766 -0.2402 -0.0300 -0.2196 11 ILE D CD1 435 N N . ILE B 12 ? 0.8014 0.8412 0.4986 -0.1820 0.0235 -0.1366 12 ILE D N 436 C CA . ILE B 12 ? 0.9123 0.9855 0.6352 -0.1754 0.0423 -0.1045 12 ILE D CA 437 C C . ILE B 12 ? 0.8040 0.8761 0.5281 -0.1651 0.0610 -0.0889 12 ILE D C 438 O O . ILE B 12 ? 0.8726 0.9035 0.5667 -0.1539 0.0630 -0.1012 12 ILE D O 439 C CB . ILE B 12 ? 1.1930 1.2327 0.8973 -0.1506 0.0564 -0.0927 12 ILE D CB 440 C CG1 . ILE B 12 ? 1.6141 1.6908 1.3552 -0.1386 0.0817 -0.0501 12 ILE D CG1 441 C CG2 . ILE B 12 ? 1.1891 1.1531 0.8336 -0.1283 0.0651 -0.1081 12 ILE D CG2 442 C CD1 . ILE B 12 ? 1.8837 1.9332 1.6217 -0.1164 0.1028 -0.0341 12 ILE D CD1 454 N N . GLY B 13 ? 0.7351 0.8593 0.4974 -0.1701 0.0741 -0.0575 13 GLY D N 455 C CA . GLY B 13 ? 0.7483 0.8757 0.5168 -0.1591 0.0941 -0.0371 13 GLY D CA 456 C C . GLY B 13 ? 0.7927 0.8692 0.5333 -0.1197 0.1194 -0.0200 13 GLY D C 457 O O . GLY B 13 ? 0.8028 0.8849 0.5565 -0.1049 0.1346 0.0045 13 GLY D O 461 N N . LEU B 14 ? 0.8244 0.8500 0.5268 -0.1029 0.1277 -0.0310 14 LEU D N 462 C CA . LEU B 14 ? 0.8782 0.8458 0.5409 -0.0693 0.1543 -0.0211 14 LEU D CA 463 C C . LEU B 14 ? 0.8869 0.8707 0.5717 -0.0544 0.1812 0.0119 14 LEU D C 464 O O . LEU B 14 ? 0.8785 0.8759 0.5713 -0.0623 0.1779 0.0101 14 LEU D O 465 C CB . LEU B 14 ? 0.9491 0.8534 0.5485 -0.0625 0.1454 -0.0517 14 LEU D CB 466 C CG . LEU B 14 ? 1.1701 1.0043 0.7089 -0.0388 0.1684 -0.0550 14 LEU D CG 467 C CD1 . LEU B 14 ? 1.2417 1.0525 0.7624 -0.0440 0.1631 -0.0708 14 LEU D CD1 468 C CD2 . LEU B 14 ? 1.2823 1.0733 0.7631 -0.0346 0.1625 -0.0726 14 LEU D CD2 480 N N . ORN B 15 ? 1.0766 1.0570 0.7744 -0.0319 0.2115 0.0441 15 ORN D N 481 C CA . ORN B 15 ? 1.1386 1.1377 0.8621 -0.0177 0.2365 0.0781 15 ORN D CA 482 C CB . ORN B 15 ? 1.2696 1.3282 1.0556 -0.0144 0.2525 0.1244 15 ORN D CB 483 C CG . ORN B 15 ? 1.3507 1.4060 1.1573 0.0161 0.2944 0.1689 15 ORN D CG 484 C CD . ORN B 15 ? 1.4257 1.5618 1.3098 0.0157 0.3063 0.2248 15 ORN D CD 485 N NE . ORN B 15 ? 1.4698 1.6104 1.3832 0.0449 0.3471 0.2730 15 ORN D NE 486 C C . ORN B 15 ? 1.2230 1.1541 0.8970 0.0094 0.2618 0.0744 15 ORN D C 487 O O . ORN B 15 ? 1.2449 1.1113 0.8668 0.0221 0.2719 0.0554 15 ORN D O 499 N N . VAL B 16 ? 1.4220 1.3577 1.1017 0.0182 0.2752 0.0896 16 VAL D N 500 C CA . VAL B 16 ? 1.4903 1.3554 1.1135 0.0455 0.3024 0.0860 16 VAL D CA 501 C C . VAL B 16 ? 1.5807 1.4539 1.2335 0.0708 0.3431 0.1302 16 VAL D C 502 O O . VAL B 16 ? 1.4894 1.3306 1.1139 0.0859 0.3595 0.1321 16 VAL D O 503 C CB . VAL B 16 ? 1.4819 1.3316 1.0717 0.0359 0.2807 0.0593 16 VAL D CB 504 C CG1 . VAL B 16 ? 1.5032 1.3418 1.0645 0.0149 0.2446 0.0208 16 VAL D CG1 505 C CG2 . VAL B 16 ? 1.4417 1.3528 1.0887 0.0213 0.2737 0.0759 16 VAL D CG2 515 N N . ORN C 1 ? 0.5393 0.6801 0.7961 0.0012 -0.0425 0.0639 1 ORN B N 516 C CA . ORN C 1 ? 0.4484 0.6194 0.6887 0.0092 -0.0527 0.0747 1 ORN B CA 517 C CB . ORN C 1 ? 0.3933 0.5996 0.6009 0.0107 -0.0806 0.0656 1 ORN B CB 518 C CG . ORN C 1 ? 0.3946 0.6441 0.6360 0.0019 -0.1035 0.0742 1 ORN B CG 519 C CD . ORN C 1 ? 0.3807 0.6767 0.6539 0.0014 -0.1155 0.1023 1 ORN B CD 520 N NE . ORN C 1 ? 0.3761 0.6877 0.6101 0.0088 -0.1184 0.1055 1 ORN B NE 521 C C . ORN C 1 ? 0.4832 0.6160 0.6821 0.0174 -0.0362 0.0682 1 ORN B C 522 O O . ORN C 1 ? 0.5172 0.6012 0.6840 0.0179 -0.0236 0.0524 1 ORN B O 534 N N . CYS C 2 ? 0.5991 0.7550 0.7990 0.0229 -0.0383 0.0822 2 CYS B N 535 C CA . CYS C 2 ? 0.5088 0.6351 0.6747 0.0298 -0.0271 0.0775 2 CYS B CA 536 C C . CYS C 2 ? 0.4766 0.6304 0.6077 0.0367 -0.0453 0.0708 2 CYS B C 537 O O . CYS C 2 ? 0.4112 0.6111 0.5494 0.0355 -0.0623 0.0765 2 CYS B O 538 C CB . CYS C 2 ? 0.4399 0.5648 0.6393 0.0298 -0.0110 0.0971 2 CYS B CB 539 S SG . CYS C 2 ? 0.5249 0.6120 0.7670 0.0228 0.0182 0.1022 2 CYS B SG 544 N N . VAL C 3 ? 0.4944 0.6193 0.5878 0.0434 -0.0418 0.0585 3 VAL B N 545 C CA . VAL C 3 ? 0.5126 0.6617 0.5794 0.0507 -0.0554 0.0508 3 VAL B CA 546 C C . VAL C 3 ? 0.4620 0.6219 0.5398 0.0532 -0.0495 0.0656 3 VAL B C 547 O O . VAL C 3 ? 0.5556 0.6767 0.6255 0.0545 -0.0380 0.0644 3 VAL B O 548 C CB . VAL C 3 ? 0.5814 0.6935 0.6053 0.0573 -0.0596 0.0263 3 VAL B CB 549 C CG1 . VAL C 3 ? 0.5339 0.6730 0.5402 0.0659 -0.0712 0.0179 3 VAL B CG1 550 C CG2 . VAL C 3 ? 0.5785 0.6793 0.5934 0.0541 -0.0654 0.0119 3 VAL B CG2 560 N N . PHE C 4 ? 0.4327 0.6428 0.5263 0.0526 -0.0574 0.0796 4 PHE B N 561 C CA . PHE C 4 ? 0.4455 0.6691 0.5521 0.0539 -0.0522 0.0946 4 PHE B CA 562 C C . PHE C 4 ? 0.4759 0.7182 0.5581 0.0603 -0.0598 0.0834 4 PHE B C 563 O O . PHE C 4 ? 0.4820 0.7437 0.5444 0.0628 -0.0698 0.0695 4 PHE B O 564 C CB . PHE C 4 ? 0.4934 0.7579 0.6373 0.0482 -0.0541 0.1219 4 PHE B CB 565 C CG . PHE C 4 ? 0.5179 0.7672 0.7003 0.0431 -0.0449 0.1359 4 PHE B CG 566 C CD1 . PHE C 4 ? 0.6038 0.8044 0.7840 0.0426 -0.0311 0.1239 4 PHE B CD1 567 C CD2 . PHE C 4 ? 0.5517 0.8346 0.7741 0.0386 -0.0493 0.1620 4 PHE B CD2 568 C CE1 . PHE C 4 ? 0.5638 0.7521 0.7849 0.0379 -0.0188 0.1356 4 PHE B CE1 569 C CE2 . PHE C 4 ? 0.5320 0.8034 0.7994 0.0351 -0.0406 0.1747 4 PHE B CE2 570 C CZ . PHE C 4 ? 0.5653 0.7905 0.8342 0.0348 -0.0236 0.1605 4 PHE B CZ 580 N N . H7V C 5 ? 0.4298 0.6662 0.5166 0.0625 -0.0544 0.0882 5 H7V B N 581 C CA . H7V C 5 ? 0.4513 0.7087 0.5259 0.0681 -0.0600 0.0789 5 H7V B CA 582 C C . H7V C 5 ? 0.4705 0.7654 0.5648 0.0649 -0.0575 0.0967 5 H7V B C 583 O O . H7V C 5 ? 0.4181 0.7040 0.5285 0.0635 -0.0512 0.1069 5 H7V B O 584 C CB . H7V C 5 ? 0.4560 0.6747 0.5144 0.0742 -0.0612 0.0626 5 H7V B CB 585 C C01 . H7V C 5 ? 0.5667 0.7373 0.5968 0.0773 -0.0645 0.0436 5 H7V B C01 586 C C02 . H7V C 5 ? 0.6686 0.8554 0.6805 0.0836 -0.0753 0.0244 5 H7V B C02 587 C C03 . H7V C 5 ? 0.6635 0.8006 0.6481 0.0861 -0.0792 0.0072 5 H7V B C03 588 C C04 . H7V C 5 ? 0.5769 0.6604 0.5422 0.0892 -0.0807 0.0007 5 H7V B C04 589 C C05 . H7V C 5 ? 0.5625 0.6316 0.5405 0.0830 -0.0699 0.0173 5 H7V B C05 590 C C06 . H7V C 5 ? 0.5642 0.6877 0.5772 0.0807 -0.0663 0.0344 5 H7V B C06 591 C C07 . H7V C 5 ? 0.4459 0.6524 0.5501 0.0598 -0.0422 0.0996 5 H7V B C07 609 N N . CYS C 6 ? 0.3434 0.6830 0.4352 0.0625 -0.0622 0.1023 6 CYS B N 610 C CA . CYS C 6 ? 0.3283 0.7066 0.4397 0.0564 -0.0589 0.1277 6 CYS B CA 611 C C . CYS C 6 ? 0.3346 0.7538 0.4329 0.0572 -0.0588 0.1231 6 CYS B C 612 O O . CYS C 6 ? 0.3752 0.8005 0.4494 0.0623 -0.0624 0.1001 6 CYS B O 613 C CB . CYS C 6 ? 0.3868 0.7811 0.5105 0.0492 -0.0639 0.1483 6 CYS B CB 614 S SG . CYS C 6 ? 0.3452 0.6965 0.4948 0.0478 -0.0595 0.1540 6 CYS B SG 619 N N . GLU C 7 ? 0.5537 0.9992 0.6698 0.0516 -0.0526 0.1458 7 GLU B N 620 C CA . GLU C 7 ? 0.6472 1.1321 0.7548 0.0501 -0.0472 0.1452 7 GLU B CA 621 C C . GLU C 7 ? 0.7070 1.2256 0.7908 0.0433 -0.0517 0.1544 7 GLU B C 622 O O . GLU C 7 ? 0.7032 1.2274 0.7943 0.0361 -0.0578 0.1792 7 GLU B O 623 C CB . GLU C 7 ? 0.7998 1.2954 0.9365 0.0451 -0.0376 0.1671 7 GLU B CB 624 C CG . GLU C 7 ? 0.8871 1.4032 1.0284 0.0475 -0.0288 0.1549 7 GLU B CG 625 C CD . GLU C 7 ? 0.8507 1.3733 1.0253 0.0413 -0.0199 0.1762 7 GLU B CD 626 O OE1 . GLU C 7 ? 0.8115 1.3101 1.0061 0.0381 -0.0213 0.1935 7 GLU B OE1 627 O OE2 . GLU C 7 ? 0.8076 1.3588 0.9910 0.0393 -0.0101 0.1748 7 GLU B OE2 634 N N . ASP C 8 ? 1.1210 1.6606 1.1766 0.0456 -0.0494 0.1340 8 ASP B N 635 C CA . ASP C 8 ? 1.2489 1.8190 1.2720 0.0380 -0.0528 0.1392 8 ASP B CA 636 C C . ASP C 8 ? 1.2884 1.8940 1.2999 0.0344 -0.0373 0.1397 8 ASP B C 637 O O . ASP C 8 ? 1.3142 1.9390 1.2916 0.0336 -0.0333 0.1225 8 ASP B O 638 C CB . ASP C 8 ? 1.3302 1.8897 1.3238 0.0422 -0.0626 0.1107 8 ASP B CB 639 C CG . ASP C 8 ? 1.3755 1.9284 1.3635 0.0355 -0.0793 0.1234 8 ASP B CG 640 O OD1 . ASP C 8 ? 1.3532 1.8794 1.3697 0.0370 -0.0844 0.1325 8 ASP B OD1 641 O OD2 . ASP C 8 ? 1.4319 2.0058 1.3877 0.0282 -0.0872 0.1237 8 ASP B OD2 646 N N . ORN C 9 ? 0.9753 1.6090 1.1347 0.0534 0.0155 0.1058 9 ORN B N 647 C CA . ORN C 9 ? 0.9023 1.5329 1.0167 0.0544 0.0089 0.0980 9 ORN B CA 648 C CB . ORN C 9 ? 0.8297 1.4623 0.9264 0.0423 0.0048 0.1308 9 ORN B CB 649 C CG . ORN C 9 ? 0.8518 1.4990 0.9009 0.0378 0.0018 0.1285 9 ORN B CG 650 C CD . ORN C 9 ? 0.8649 1.5111 0.9037 0.0268 -0.0084 0.1626 9 ORN B CD 651 N NE . ORN C 9 ? 0.9024 1.5154 0.9445 0.0315 -0.0263 0.1596 9 ORN B NE 652 C C . ORN C 9 ? 0.8495 1.4391 0.9569 0.0665 -0.0086 0.0741 9 ORN B C 653 O O . ORN C 9 ? 0.7924 1.3521 0.9229 0.0723 -0.0170 0.0696 9 ORN B O 663 N N . ALA C 10 ? 0.9185 1.5053 0.9897 0.0691 -0.0142 0.0586 10 ALA B N 664 C CA . ALA C 10 ? 0.8560 1.4046 0.9173 0.0791 -0.0291 0.0367 10 ALA B CA 665 C C . ALA C 10 ? 0.6802 1.1916 0.7449 0.0763 -0.0412 0.0529 10 ALA B C 666 O O . ALA C 10 ? 0.6432 1.1614 0.7059 0.0665 -0.0416 0.0782 10 ALA B O 667 C CB . ALA C 10 ? 0.9001 1.4563 0.9243 0.0803 -0.0309 0.0176 10 ALA B CB 673 N N . ILE C 11 ? 0.5483 1.0191 0.6186 0.0848 -0.0505 0.0380 11 ILE B N 674 C CA . ILE C 11 ? 0.4768 0.9062 0.5453 0.0830 -0.0587 0.0468 11 ILE B CA 675 C C . ILE C 11 ? 0.4313 0.8355 0.4738 0.0883 -0.0678 0.0256 11 ILE B C 676 O O . ILE C 11 ? 0.4153 0.8040 0.4513 0.0983 -0.0727 0.0011 11 ILE B O 677 C CB . ILE C 11 ? 0.3912 0.7865 0.4788 0.0860 -0.0611 0.0477 11 ILE B CB 678 C CG1 . ILE C 11 ? 0.4463 0.8680 0.5633 0.0809 -0.0524 0.0645 11 ILE B CG1 679 C CG2 . ILE C 11 ? 0.3831 0.7365 0.4670 0.0819 -0.0637 0.0586 11 ILE B CG2 680 C CD1 . ILE C 11 ? 0.5146 0.9052 0.6497 0.0836 -0.0573 0.0611 11 ILE B CD1 692 N N . ILE C 12 ? 0.4531 0.8528 0.4848 0.0816 -0.0712 0.0353 12 ILE B N 693 C CA . ILE C 12 ? 0.5459 0.9257 0.5551 0.0840 -0.0794 0.0168 12 ILE B CA 694 C C . ILE C 12 ? 0.4872 0.8299 0.5014 0.0796 -0.0823 0.0270 12 ILE B C 695 O O . ILE C 12 ? 0.3661 0.7077 0.4007 0.0734 -0.0776 0.0502 12 ILE B O 696 C CB . ILE C 12 ? 0.5455 0.9613 0.5351 0.0785 -0.0814 0.0142 12 ILE B CB 697 C CG1 . ILE C 12 ? 0.5416 0.9843 0.5403 0.0666 -0.0809 0.0454 12 ILE B CG1 698 C CG2 . ILE C 12 ? 0.5008 0.9466 0.4804 0.0839 -0.0747 -0.0032 12 ILE B CG2 699 C CD1 . ILE C 12 ? 0.6490 1.1186 0.6232 0.0588 -0.0883 0.0457 12 ILE B CD1 711 N N . GLY C 13 ? 0.3999 0.7110 0.3976 0.0826 -0.0884 0.0086 13 GLY B N 712 C CA . GLY C 13 ? 0.3900 0.6688 0.3923 0.0770 -0.0885 0.0159 13 GLY B CA 713 C C . GLY C 13 ? 0.4080 0.7149 0.4156 0.0678 -0.0933 0.0265 13 GLY B C 714 O O . GLY C 13 ? 0.5159 0.8458 0.5057 0.0672 -0.1008 0.0141 13 GLY B O 718 N N . LEU C 14 ? 0.4161 0.7205 0.4494 0.0605 -0.0899 0.0489 14 LEU B N 719 C CA . LEU C 14 ? 0.4265 0.7581 0.4727 0.0514 -0.0981 0.0628 14 LEU B CA 720 C C . LEU C 14 ? 0.4216 0.7228 0.4834 0.0469 -0.0980 0.0611 14 LEU B C 721 O O . LEU C 14 ? 0.4373 0.7066 0.5179 0.0469 -0.0860 0.0680 14 LEU B O 722 C CB . LEU C 14 ? 0.4148 0.7758 0.4884 0.0463 -0.0959 0.0938 14 LEU B CB 723 C CG . LEU C 14 ? 0.5436 0.9532 0.6041 0.0421 -0.1040 0.1044 14 LEU B CG 724 C CD1 . LEU C 14 ? 0.6993 1.1200 0.7267 0.0484 -0.1007 0.0829 14 LEU B CD1 725 C CD2 . LEU C 14 ? 0.4313 0.8594 0.5199 0.0383 -0.0993 0.1364 14 LEU B CD2 737 N N . ORN C 15 ? 0.5064 0.8168 0.5602 0.0421 -0.1102 0.0510 15 ORN B N 738 C CA . ORN C 15 ? 0.5559 0.8460 0.6294 0.0365 -0.1104 0.0509 15 ORN B CA 739 C CB . ORN C 15 ? 0.6036 0.8814 0.6532 0.0353 -0.1201 0.0254 15 ORN B CB 740 C CG . ORN C 15 ? 0.7435 1.0008 0.8220 0.0269 -0.1194 0.0271 15 ORN B CG 741 C CD . ORN C 15 ? 0.8367 1.0753 0.8911 0.0254 -0.1278 0.0004 15 ORN B CD 742 N NE . ORN C 15 ? 0.8929 1.1044 0.9753 0.0176 -0.1225 0.0006 15 ORN B NE 743 C C . ORN C 15 ? 0.4980 0.8138 0.6079 0.0290 -0.1154 0.0752 15 ORN B C 744 O O . ORN C 15 ? 0.5010 0.8549 0.6073 0.0239 -0.1318 0.0825 15 ORN B O 756 N N . VAL C 16 ? 0.3686 0.6650 0.5165 0.0276 -0.1021 0.0903 16 VAL B N 757 C CA . VAL C 16 ? 0.3594 0.6768 0.5584 0.0216 -0.1042 0.1174 16 VAL B CA 758 C C . VAL C 16 ? 0.3625 0.6588 0.5977 0.0156 -0.0995 0.1147 16 VAL B C 759 O O . VAL C 16 ? 0.3563 0.6225 0.6194 0.0161 -0.0787 0.1194 16 VAL B O 760 C CB . VAL C 16 ? 0.4116 0.7232 0.6321 0.0256 -0.0883 0.1365 16 VAL B CB 761 C CG1 . VAL C 16 ? 0.3454 0.6776 0.6252 0.0208 -0.0905 0.1653 16 VAL B CG1 762 C CG2 . VAL C 16 ? 0.3479 0.6818 0.5368 0.0301 -0.0921 0.1391 16 VAL B CG2 772 N N . ORN D 1 ? 0.9961 0.8320 0.9883 0.0235 0.0253 -0.2736 1 ORN C N 773 C CA . ORN D 1 ? 0.9174 0.8064 0.9430 0.0444 0.0354 -0.2416 1 ORN C CA 774 C CB . ORN D 1 ? 0.9166 0.8481 0.9185 0.0556 0.0562 -0.2524 1 ORN C CB 775 C CG . ORN D 1 ? 0.9789 0.8807 0.9715 0.0798 0.0858 -0.2899 1 ORN C CG 776 C CD . ORN D 1 ? 0.9540 0.8491 1.0136 0.1145 0.0970 -0.2807 1 ORN C CD 777 N NE . ORN D 1 ? 0.8773 0.8322 0.9755 0.1237 0.0974 -0.2472 1 ORN C NE 778 C C . ORN D 1 ? 0.8540 0.7815 0.8987 0.0257 0.0182 -0.2036 1 ORN C C 779 O O . ORN D 1 ? 0.8640 0.7937 0.9019 -0.0025 0.0005 -0.2002 1 ORN C O 791 N N . CYS D 2 ? 0.8019 0.7600 0.8762 0.0423 0.0242 -0.1757 2 CYS C N 792 C CA . CYS D 2 ? 0.7414 0.7304 0.8333 0.0301 0.0164 -0.1435 2 CYS C CA 793 C C . CYS D 2 ? 0.6930 0.7336 0.7924 0.0408 0.0243 -0.1289 2 CYS C C 794 O O . CYS D 2 ? 0.6930 0.7440 0.7943 0.0593 0.0365 -0.1381 2 CYS C O 795 C CB . CYS D 2 ? 0.7362 0.6920 0.8458 0.0343 0.0148 -0.1239 2 CYS C CB 796 S SG . CYS D 2 ? 0.8011 0.6868 0.9070 0.0206 0.0078 -0.1336 2 CYS C SG 801 N N . VAL D 3 ? 0.6584 0.7307 0.7700 0.0291 0.0193 -0.1057 3 VAL C N 802 C CA . VAL D 3 ? 0.6155 0.7296 0.7378 0.0363 0.0255 -0.0890 3 VAL C CA 803 C C . VAL D 3 ? 0.5855 0.6922 0.7284 0.0441 0.0287 -0.0706 3 VAL C C 804 O O . VAL D 3 ? 0.5845 0.6781 0.7342 0.0343 0.0279 -0.0592 3 VAL C O 805 C CB . VAL D 3 ? 0.6586 0.8087 0.7805 0.0201 0.0163 -0.0759 3 VAL C CB 806 C CG1 . VAL D 3 ? 0.5978 0.7826 0.7303 0.0283 0.0238 -0.0576 3 VAL C CG1 807 C CG2 . VAL D 3 ? 0.7239 0.8713 0.8080 0.0069 0.0058 -0.0957 3 VAL C CG2 817 N N . PHE D 4 ? 0.5698 0.6840 0.7215 0.0596 0.0332 -0.0684 4 PHE C N 818 C CA . PHE D 4 ? 0.5566 0.6579 0.7148 0.0648 0.0314 -0.0546 4 PHE C CA 819 C C . PHE D 4 ? 0.5265 0.6592 0.6998 0.0648 0.0360 -0.0425 4 PHE C C 820 O O . PHE D 4 ? 0.5159 0.6801 0.6988 0.0656 0.0407 -0.0429 4 PHE C O 821 C CB . PHE D 4 ? 0.5744 0.6515 0.7358 0.0805 0.0231 -0.0604 4 PHE C CB 822 C CG . PHE D 4 ? 0.6130 0.6468 0.7614 0.0823 0.0175 -0.0677 4 PHE C CG 823 C CD1 . PHE D 4 ? 0.6771 0.6692 0.8036 0.0769 0.0119 -0.0549 4 PHE C CD1 824 C CD2 . PHE D 4 ? 0.7019 0.7304 0.8557 0.0886 0.0211 -0.0876 4 PHE C CD2 825 C CE1 . PHE D 4 ? 0.7250 0.6714 0.8409 0.0768 0.0069 -0.0572 4 PHE C CE1 826 C CE2 . PHE D 4 ? 0.7663 0.7466 0.9118 0.0902 0.0158 -0.0949 4 PHE C CE2 827 C CZ . PHE D 4 ? 0.7105 0.6499 0.8400 0.0838 0.0073 -0.0774 4 PHE C CZ 837 N N . H7V D 5 ? 0.5526 0.6705 0.7230 0.0631 0.0372 -0.0321 5 H7V C N 838 C CA . H7V D 5 ? 0.5046 0.6413 0.6906 0.0626 0.0421 -0.0226 5 H7V C CA 839 C C . H7V D 5 ? 0.5110 0.6344 0.6957 0.0672 0.0353 -0.0240 5 H7V C C 840 O O . H7V D 5 ? 0.5336 0.6239 0.6945 0.0658 0.0336 -0.0237 5 H7V C O 841 C CB . H7V D 5 ? 0.5008 0.6382 0.6940 0.0560 0.0537 -0.0115 5 H7V C CB 842 C C01 . H7V D 5 ? 0.5923 0.7458 0.7951 0.0476 0.0539 -0.0086 5 H7V C C01 843 C C02 . H7V D 5 ? 0.7001 0.8886 0.9095 0.0451 0.0454 -0.0072 5 H7V C C02 844 C C03 . H7V D 5 ? 0.7899 0.9884 1.0001 0.0330 0.0362 -0.0084 5 H7V C C03 845 C C04 . H7V D 5 ? 0.6621 0.8687 0.9077 0.0258 0.0399 0.0058 5 H7V C C04 846 C C05 . H7V D 5 ? 0.6718 0.8507 0.9219 0.0314 0.0607 0.0081 5 H7V C C05 847 C C06 . H7V D 5 ? 0.6774 0.8379 0.9070 0.0437 0.0666 0.0046 5 H7V C C06 848 C C07 . H7V D 5 ? 0.5694 0.6451 0.7148 0.0611 0.0368 -0.0292 5 H7V C C07 866 N N . CYS D 6 ? 0.4987 0.6475 0.7086 0.0712 0.0310 -0.0257 6 CYS C N 867 C CA . CYS D 6 ? 0.5082 0.6489 0.7296 0.0742 0.0161 -0.0280 6 CYS C CA 868 C C . CYS D 6 ? 0.4921 0.6605 0.7486 0.0689 0.0204 -0.0215 6 CYS C C 869 O O . CYS D 6 ? 0.4753 0.6748 0.7485 0.0667 0.0355 -0.0144 6 CYS C O 870 C CB . CYS D 6 ? 0.5168 0.6620 0.7551 0.0854 0.0040 -0.0359 6 CYS C CB 871 S SG . CYS D 6 ? 0.5426 0.6517 0.7469 0.0915 0.0014 -0.0417 6 CYS C SG 876 N N . GLU D 7 ? 0.5076 0.6598 0.7702 0.0644 0.0052 -0.0231 7 GLU C N 877 C CA . GLU D 7 ? 0.5000 0.6728 0.8030 0.0560 0.0064 -0.0171 7 GLU C CA 878 C C . GLU D 7 ? 0.4928 0.7013 0.8485 0.0585 -0.0028 -0.0184 7 GLU C C 879 O O . GLU D 7 ? 0.5067 0.7085 0.8677 0.0657 -0.0249 -0.0255 7 GLU C O 880 C CB . GLU D 7 ? 0.5314 0.6636 0.8159 0.0463 -0.0063 -0.0220 7 GLU C CB 881 C CG . GLU D 7 ? 0.7865 0.8910 1.0518 0.0446 -0.0393 -0.0329 7 GLU C CG 882 C CD . GLU D 7 ? 1.0430 1.0936 1.2632 0.0332 -0.0498 -0.0433 7 GLU C CD 883 O OE1 . GLU D 7 ? 1.1348 1.1447 1.2950 0.0356 -0.0358 -0.0484 7 GLU C OE1 884 O OE2 . GLU D 7 ? 1.1392 1.1864 1.3847 0.0205 -0.0695 -0.0479 7 GLU C OE2 891 N N . ASP D 8 ? 0.7180 0.9651 1.1168 0.0531 0.0155 -0.0086 8 ASP C N 892 C CA . ASP D 8 ? 0.7561 1.0460 1.2190 0.0552 0.0176 -0.0084 8 ASP C CA 893 C C . ASP D 8 ? 0.7482 1.0536 1.2644 0.0377 0.0144 0.0014 8 ASP C C 894 O O . ASP D 8 ? 0.7474 1.0799 1.2882 0.0295 0.0415 0.0157 8 ASP C O 895 C CB . ASP D 8 ? 0.7452 1.0689 1.2104 0.0630 0.0515 -0.0067 8 ASP C CB 896 C CG . ASP D 8 ? 0.7707 1.1321 1.2970 0.0744 0.0591 -0.0143 8 ASP C CG 897 O OD1 . ASP D 8 ? 0.7542 1.1338 1.3459 0.0710 0.0406 -0.0123 8 ASP C OD1 898 O OD2 . ASP D 8 ? 0.8102 1.1825 1.3232 0.0868 0.0831 -0.0235 8 ASP C OD2 903 N N . ORN D 9 ? 1.0097 1.2023 1.5437 -0.0263 0.0050 0.0247 9 ORN C N 904 C CA . ORN D 9 ? 0.9259 1.1498 1.4324 -0.0065 0.0183 0.0260 9 ORN C CA 905 C CB . ORN D 9 ? 0.8753 1.0869 1.3529 0.0037 -0.0082 0.0043 9 ORN C CB 906 C CG . ORN D 9 ? 0.8656 1.0979 1.3986 -0.0050 -0.0387 -0.0031 9 ORN C CG 907 C CD . ORN D 9 ? 0.8716 1.1610 1.4531 0.0082 -0.0318 0.0000 9 ORN C CD 908 N NE . ORN D 9 ? 0.8847 1.1668 1.4132 0.0291 -0.0217 -0.0057 9 ORN C NE 909 C C . ORN D 9 ? 0.8503 1.0578 1.3089 0.0046 0.0389 0.0362 9 ORN C C 910 O O . ORN D 9 ? 0.9918 1.1711 1.4488 0.0004 0.0461 0.0462 9 ORN C O 920 N N . ALA D 10 ? 0.5943 0.8202 1.0206 0.0192 0.0462 0.0335 10 ALA C N 921 C CA . ALA D 10 ? 0.4954 0.7148 0.8863 0.0276 0.0587 0.0433 10 ALA C CA 922 C C . ALA D 10 ? 0.4759 0.6940 0.8284 0.0396 0.0544 0.0286 10 ALA C C 923 O O . ALA D 10 ? 0.4688 0.7064 0.8234 0.0441 0.0515 0.0187 10 ALA C O 924 C CB . ALA D 10 ? 0.4867 0.7389 0.8864 0.0239 0.0771 0.0686 10 ALA C CB 930 N N . ILE D 11 ? 0.4788 0.6734 0.8043 0.0449 0.0562 0.0278 11 ILE C N 931 C CA . ILE D 11 ? 0.5253 0.7157 0.8188 0.0523 0.0541 0.0172 11 ILE C CA 932 C C . ILE D 11 ? 0.5102 0.7324 0.7983 0.0530 0.0606 0.0277 11 ILE C C 933 O O . ILE D 11 ? 0.5141 0.7482 0.8109 0.0504 0.0651 0.0470 11 ILE C O 934 C CB . ILE D 11 ? 0.5314 0.6860 0.8052 0.0551 0.0584 0.0125 11 ILE C CB 935 C CG1 . ILE D 11 ? 0.6206 0.7342 0.8825 0.0516 0.0524 -0.0006 11 ILE C CG1 936 C CG2 . ILE D 11 ? 0.4893 0.6371 0.7341 0.0587 0.0575 0.0037 11 ILE C CG2 937 C CD1 . ILE D 11 ? 0.6777 0.7499 0.9143 0.0546 0.0671 -0.0078 11 ILE C CD1 949 N N . ILE D 12 ? 0.4631 0.6945 0.7341 0.0563 0.0585 0.0148 12 ILE C N 950 C CA . ILE D 12 ? 0.4704 0.7255 0.7238 0.0544 0.0635 0.0175 12 ILE C CA 951 C C . ILE D 12 ? 0.4773 0.7190 0.7058 0.0576 0.0577 -0.0006 12 ILE C C 952 O O . ILE D 12 ? 0.4766 0.6936 0.7037 0.0627 0.0518 -0.0123 12 ILE C O 953 C CB . ILE D 12 ? 0.4800 0.7612 0.7419 0.0536 0.0768 0.0178 12 ILE C CB 954 C CG1 . ILE D 12 ? 0.4748 0.7537 0.7609 0.0620 0.0755 -0.0004 12 ILE C CG1 955 C CG2 . ILE D 12 ? 0.4819 0.7751 0.7676 0.0458 0.0842 0.0415 12 ILE C CG2 956 C CD1 . ILE D 12 ? 0.5652 0.8751 0.8733 0.0643 0.0954 -0.0038 12 ILE C CD1 968 N N . GLY D 13 ? 0.4945 0.7477 0.6983 0.0524 0.0572 -0.0019 13 GLY C N 969 C CA . GLY D 13 ? 0.5120 0.7488 0.6924 0.0525 0.0523 -0.0219 13 GLY C CA 970 C C . GLY D 13 ? 0.5333 0.7709 0.7038 0.0604 0.0640 -0.0418 13 GLY C C 971 O O . GLY D 13 ? 0.5444 0.8047 0.7136 0.0609 0.0790 -0.0389 13 GLY C O 975 N N . LEU D 14 ? 0.5454 0.7560 0.7124 0.0673 0.0603 -0.0609 14 LEU C N 976 C CA . LEU D 14 ? 0.5701 0.7770 0.7406 0.0802 0.0735 -0.0820 14 LEU C CA 977 C C . LEU D 14 ? 0.6058 0.7756 0.7529 0.0815 0.0685 -0.1043 14 LEU C C 978 O O . LEU D 14 ? 0.6016 0.7417 0.7534 0.0810 0.0541 -0.1018 14 LEU C O 979 C CB . LEU D 14 ? 0.5495 0.7597 0.7676 0.0949 0.0718 -0.0788 14 LEU C CB 980 C CG . LEU D 14 ? 0.5298 0.7740 0.7809 0.0924 0.0775 -0.0616 14 LEU C CG 981 C CD1 . LEU D 14 ? 0.5098 0.7501 0.8050 0.1014 0.0618 -0.0584 14 LEU C CD1 982 C CD2 . LEU D 14 ? 0.5424 0.8196 0.7997 0.0934 0.1059 -0.0655 14 LEU C CD2 994 N N . ORN D 15 ? 0.6883 0.8544 0.8054 0.0816 0.0828 -0.1265 15 ORN C N 995 C CA . ORN D 15 ? 0.7892 0.9168 0.8860 0.0818 0.0796 -0.1499 15 ORN C CA 996 C CB . ORN D 15 ? 0.9041 1.0259 0.9417 0.0693 0.0880 -0.1719 15 ORN C CB 997 C CG . ORN D 15 ? 0.9996 1.1384 1.0275 0.0826 0.1231 -0.1873 15 ORN C CG 998 C CD . ORN D 15 ? 1.1344 1.2475 1.0853 0.0713 0.1336 -0.2189 15 ORN C CD 999 N NE . ORN D 15 ? 1.1800 1.3033 1.0789 0.0441 0.1081 -0.2039 15 ORN C NE 1000 C C . ORN D 15 ? 0.7679 0.8757 0.8984 0.1033 0.0868 -0.1618 15 ORN C C 1001 O O . ORN D 15 ? 0.7330 0.8674 0.9017 0.1194 0.1016 -0.1588 15 ORN C O 1013 N N . VAL D 16 ? 0.8702 0.9298 0.9972 0.1053 0.0758 -0.1741 16 VAL C N 1014 C CA . VAL D 16 ? 0.8361 0.8550 0.9927 0.1260 0.0742 -0.1847 16 VAL C CA 1015 C C . VAL D 16 ? 0.8549 0.8188 0.9779 0.1179 0.0732 -0.2120 16 VAL C C 1016 O O . VAL D 16 ? 0.8543 0.7811 0.9707 0.1051 0.0541 -0.2034 16 VAL C O 1017 C CB . VAL D 16 ? 0.7256 0.7314 0.9075 0.1289 0.0503 -0.1558 16 VAL C CB 1018 C CG1 . VAL D 16 ? 0.7638 0.7236 0.9747 0.1512 0.0424 -0.1601 16 VAL C CG1 1019 C CG2 . VAL D 16 ? 0.6738 0.7271 0.8838 0.1332 0.0476 -0.1339 16 VAL C CG2 # 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 ORN 1 1 1 ORN ORT A . n A 1 2 CYS 2 2 2 CYS CYS A . n A 1 3 VAL 3 3 3 VAL VAL A . n A 1 4 PHE 4 4 4 PHE PHE A . n A 1 5 H7V 5 5 5 H7V XXX A . n A 1 6 CYS 6 6 6 CYS CYS A . n A 1 7 GLU 7 7 7 GLU GLU A . n A 1 8 ASP 8 8 8 ASP ASP A . n A 1 9 ORN 9 9 9 ORN ORT A . n A 1 10 ALA 10 10 10 ALA ALA A . n A 1 11 ILE 11 11 11 ILE ILE A . n A 1 12 ILE 12 12 12 ILE ILE A . n A 1 13 GLY 13 13 13 GLY GLY A . n A 1 14 LEU 14 14 14 LEU LEU A . n A 1 15 ORN 15 15 15 ORN ORA A . n A 1 16 VAL 16 16 16 VAL VAL A . n B 1 1 ORN 1 1 1 ORN ORT D . n B 1 2 CYS 2 2 2 CYS CYS D . n B 1 3 VAL 3 3 3 VAL VAL D . n B 1 4 PHE 4 4 4 PHE PHE D . n B 1 5 H7V 5 5 5 H7V XXX D . n B 1 6 CYS 6 6 6 CYS CYS D . n B 1 7 GLU 7 7 7 GLU GLU D . n B 1 8 ASP 8 8 8 ASP ASP D . n B 1 9 ORN 9 9 9 ORN ORT D . n B 1 10 ALA 10 10 10 ALA ALA D . n B 1 11 ILE 11 11 11 ILE ILE D . n B 1 12 ILE 12 12 12 ILE ILE D . n B 1 13 GLY 13 13 13 GLY GLY D . n B 1 14 LEU 14 14 14 LEU LEU D . n B 1 15 ORN 15 15 15 ORN ORA D . n B 1 16 VAL 16 16 16 VAL VAL D . n C 1 1 ORN 1 1 1 ORN ORT B . n C 1 2 CYS 2 2 2 CYS CYS B . n C 1 3 VAL 3 3 3 VAL VAL B . n C 1 4 PHE 4 4 4 PHE PHE B . n C 1 5 H7V 5 5 5 H7V XXX B . n C 1 6 CYS 6 6 6 CYS CYS B . n C 1 7 GLU 7 7 7 GLU GLU B . n C 1 8 ASP 8 8 8 ASP ASP B . n C 1 9 ORN 9 9 9 ORN ORT B . n C 1 10 ALA 10 10 10 ALA ALA B . n C 1 11 ILE 11 11 11 ILE ILE B . n C 1 12 ILE 12 12 12 ILE ILE B . n C 1 13 GLY 13 13 13 GLY GLY B . n C 1 14 LEU 14 14 14 LEU LEU B . n C 1 15 ORN 15 15 15 ORN ORA B . n C 1 16 VAL 16 16 16 VAL VAL B . n D 1 1 ORN 1 1 1 ORN ORT C . n D 1 2 CYS 2 2 2 CYS CYS C . n D 1 3 VAL 3 3 3 VAL VAL C . n D 1 4 PHE 4 4 4 PHE PHE C . n D 1 5 H7V 5 5 5 H7V XXX C . n D 1 6 CYS 6 6 6 CYS CYS C . n D 1 7 GLU 7 7 7 GLU GLU C . n D 1 8 ASP 8 8 8 ASP ASP C . n D 1 9 ORN 9 9 9 ORN ORT C . n D 1 10 ALA 10 10 10 ALA ALA C . n D 1 11 ILE 11 11 11 ILE ILE C . n D 1 12 ILE 12 12 12 ILE ILE C . n D 1 13 GLY 13 13 13 GLY GLY C . n D 1 14 LEU 14 14 14 LEU LEU C . n D 1 15 ORN 15 15 15 ORN ORA C . n D 1 16 VAL 16 16 16 VAL VAL C . 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 E 2 HOH 1 101 7 HOH HOH D . F 2 HOH 1 101 8 HOH HOH B . F 2 HOH 2 102 4 HOH HOH B . F 2 HOH 3 103 6 HOH HOH B . G 2 HOH 1 101 3 HOH HOH C . G 2 HOH 2 102 5 HOH HOH C . G 2 HOH 3 103 2 HOH HOH C . # loop_ _pdbx_struct_assembly.id _pdbx_struct_assembly.details _pdbx_struct_assembly.method_details _pdbx_struct_assembly.oligomeric_details _pdbx_struct_assembly.oligomeric_count 1 software_defined_assembly PISA hexameric 6 2 software_defined_assembly PISA hexameric 6 # loop_ _pdbx_struct_assembly_gen.assembly_id _pdbx_struct_assembly_gen.oper_expression _pdbx_struct_assembly_gen.asym_id_list 1 1,4 A,C,D,F,G 2 1,2,3,5,6,7 B,E # loop_ _pdbx_struct_assembly_prop.biol_id _pdbx_struct_assembly_prop.type _pdbx_struct_assembly_prop.value _pdbx_struct_assembly_prop.details 1 'ABSA (A^2)' 3600 ? 1 MORE -37 ? 1 'SSA (A^2)' 6310 ? 2 'ABSA (A^2)' 3750 ? 2 MORE -43 ? 2 'SSA (A^2)' 6020 ? # loop_ _pdbx_struct_oper_list.id _pdbx_struct_oper_list.type _pdbx_struct_oper_list.name _pdbx_struct_oper_list.symmetry_operation _pdbx_struct_oper_list.matrix[1][1] _pdbx_struct_oper_list.matrix[1][2] _pdbx_struct_oper_list.matrix[1][3] _pdbx_struct_oper_list.vector[1] _pdbx_struct_oper_list.matrix[2][1] _pdbx_struct_oper_list.matrix[2][2] _pdbx_struct_oper_list.matrix[2][3] _pdbx_struct_oper_list.vector[2] _pdbx_struct_oper_list.matrix[3][1] _pdbx_struct_oper_list.matrix[3][2] _pdbx_struct_oper_list.matrix[3][3] _pdbx_struct_oper_list.vector[3] 1 'identity operation' 1_555 x,y,z 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 2 'crystal symmetry operation' 2_665 -y+1,x-y+1,z -0.5000000000 -0.8660254038 0.0000000000 29.0290000000 0.8660254038 -0.5000000000 0.0000000000 50.2797028929 0.0000000000 0.0000000000 1.0000000000 0.0000000000 3 'crystal symmetry operation' 3_565 -x+y,-x+1,z -0.5000000000 0.8660254038 0.0000000000 -29.0290000000 -0.8660254038 -0.5000000000 0.0000000000 50.2797028929 0.0000000000 0.0000000000 1.0000000000 0.0000000000 4 'crystal symmetry operation' 7_556 y,x,-z+1 -0.5000000000 0.8660254038 0.0000000000 0.0000000000 0.8660254038 0.5000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 95.6090000000 5 'crystal symmetry operation' 10_665 -y+1,-x+1,-z+1/2 0.5000000000 -0.8660254038 0.0000000000 29.0290000000 -0.8660254038 -0.5000000000 0.0000000000 50.2797028929 0.0000000000 0.0000000000 -1.0000000000 47.8045000000 6 'crystal symmetry operation' 11_555 -x+y,y,-z+1/2 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 47.8045000000 7 'crystal symmetry operation' 12_565 x,x-y+1,-z+1/2 0.5000000000 0.8660254038 0.0000000000 -29.0290000000 0.8660254038 -0.5000000000 0.0000000000 50.2797028929 0.0000000000 0.0000000000 -1.0000000000 47.8045000000 # loop_ _pdbx_refine_tls.pdbx_refine_id _pdbx_refine_tls.id _pdbx_refine_tls.details _pdbx_refine_tls.method _pdbx_refine_tls.origin_x _pdbx_refine_tls.origin_y _pdbx_refine_tls.origin_z _pdbx_refine_tls.T[1][1] _pdbx_refine_tls.T[2][2] _pdbx_refine_tls.T[3][3] _pdbx_refine_tls.T[1][2] _pdbx_refine_tls.T[1][3] _pdbx_refine_tls.T[2][3] _pdbx_refine_tls.L[1][1] _pdbx_refine_tls.L[2][2] _pdbx_refine_tls.L[3][3] _pdbx_refine_tls.L[1][2] _pdbx_refine_tls.L[1][3] _pdbx_refine_tls.L[2][3] _pdbx_refine_tls.S[1][1] _pdbx_refine_tls.S[1][2] _pdbx_refine_tls.S[1][3] _pdbx_refine_tls.S[2][1] _pdbx_refine_tls.S[2][2] _pdbx_refine_tls.S[2][3] _pdbx_refine_tls.S[3][1] _pdbx_refine_tls.S[3][2] _pdbx_refine_tls.S[3][3] 'X-RAY DIFFRACTION' 1 ? refined 3.6778 20.1117 41.3767 0.5436 0.6089 0.7014 0.0260 0.1000 -0.0512 5.4587 5.5174 2.0652 -0.5376 1.0799 -1.0899 -0.3024 0.5970 -0.6766 0.3505 -0.1926 0.2339 0.3289 0.7588 0.5239 'X-RAY DIFFRACTION' 2 ? refined 6.1073 28.3756 52.6788 0.3430 0.6832 0.4100 0.0584 -0.0780 0.0865 2.5061 4.6567 1.3967 0.8291 -0.0033 0.1137 -0.0359 -1.0527 -0.2948 0.1062 -0.2024 -0.2985 -0.2570 -0.1579 0.2266 'X-RAY DIFFRACTION' 3 ? refined 13.7091 29.9323 40.9557 0.5049 0.6961 0.7204 0.0785 0.0457 -0.0447 5.9713 9.6260 4.3891 1.1456 -0.1143 -0.9320 0.0036 0.6267 -0.1396 -0.0675 0.1153 -0.5320 0.4301 0.2419 -0.0335 'X-RAY DIFFRACTION' 4 ? refined -1.8332 25.4727 29.9952 0.8368 0.8100 0.4889 -0.1088 0.1019 -0.0758 4.8999 3.2044 3.5510 2.3742 -3.7234 -3.0092 0.2781 -0.1771 -0.0435 -0.9652 -0.7601 -0.5318 0.3844 0.4984 0.3424 # loop_ _pdbx_refine_tls_group.pdbx_refine_id _pdbx_refine_tls_group.id _pdbx_refine_tls_group.refine_tls_id _pdbx_refine_tls_group.beg_auth_asym_id _pdbx_refine_tls_group.beg_auth_seq_id _pdbx_refine_tls_group.beg_label_asym_id _pdbx_refine_tls_group.beg_label_seq_id _pdbx_refine_tls_group.end_auth_asym_id _pdbx_refine_tls_group.end_auth_seq_id _pdbx_refine_tls_group.end_label_asym_id _pdbx_refine_tls_group.end_label_seq_id _pdbx_refine_tls_group.selection _pdbx_refine_tls_group.selection_details 'X-RAY DIFFRACTION' 1 1 A 1 ? ? A 16 ? ? ? ;chain 'A' and (resid 1 through 16 ) ; 'X-RAY DIFFRACTION' 2 2 B 1 ? ? B 16 ? ? ? ;chain 'B' and (resid 1 through 16 ) ; 'X-RAY DIFFRACTION' 3 3 C 1 ? ? C 16 ? ? ? ;chain 'C' and (resid 1 through 16 ) ; 'X-RAY DIFFRACTION' 4 4 D 1 ? ? D 16 ? ? ? ;chain 'D' and (resid 1 through 16 ) ; # loop_ _software.citation_id _software.classification _software.compiler_name _software.compiler_version _software.contact_author _software.contact_author_email _software.date _software.description _software.dependencies _software.hardware _software.language _software.location _software.mods _software.name _software.os _software.os_version _software.type _software.version _software.pdbx_ordinal ? refinement ? ? ? ? ? ? ? ? ? ? ? PHENIX ? ? ? '(1.12_2829: ???)' 1 ? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? XDS ? ? ? . 2 ? 'data scaling' ? ? ? ? ? ? ? ? ? ? ? Aimless ? ? ? . 3 ? phasing ? ? ? ? ? ? ? ? ? ? ? PHASER ? ? ? . 4 # loop_ _pdbx_validate_close_contact.id _pdbx_validate_close_contact.PDB_model_num _pdbx_validate_close_contact.auth_atom_id_1 _pdbx_validate_close_contact.auth_asym_id_1 _pdbx_validate_close_contact.auth_comp_id_1 _pdbx_validate_close_contact.auth_seq_id_1 _pdbx_validate_close_contact.PDB_ins_code_1 _pdbx_validate_close_contact.label_alt_id_1 _pdbx_validate_close_contact.auth_atom_id_2 _pdbx_validate_close_contact.auth_asym_id_2 _pdbx_validate_close_contact.auth_comp_id_2 _pdbx_validate_close_contact.auth_seq_id_2 _pdbx_validate_close_contact.PDB_ins_code_2 _pdbx_validate_close_contact.label_alt_id_2 _pdbx_validate_close_contact.dist 1 1 OD2 C ASP 8 ? ? O C HOH 101 ? ? 2.00 2 1 OD1 D ASP 8 ? ? O D HOH 101 ? ? 2.01 # loop_ _pdbx_validate_rmsd_angle.id _pdbx_validate_rmsd_angle.PDB_model_num _pdbx_validate_rmsd_angle.auth_atom_id_1 _pdbx_validate_rmsd_angle.auth_asym_id_1 _pdbx_validate_rmsd_angle.auth_comp_id_1 _pdbx_validate_rmsd_angle.auth_seq_id_1 _pdbx_validate_rmsd_angle.PDB_ins_code_1 _pdbx_validate_rmsd_angle.label_alt_id_1 _pdbx_validate_rmsd_angle.auth_atom_id_2 _pdbx_validate_rmsd_angle.auth_asym_id_2 _pdbx_validate_rmsd_angle.auth_comp_id_2 _pdbx_validate_rmsd_angle.auth_seq_id_2 _pdbx_validate_rmsd_angle.PDB_ins_code_2 _pdbx_validate_rmsd_angle.label_alt_id_2 _pdbx_validate_rmsd_angle.auth_atom_id_3 _pdbx_validate_rmsd_angle.auth_asym_id_3 _pdbx_validate_rmsd_angle.auth_comp_id_3 _pdbx_validate_rmsd_angle.auth_seq_id_3 _pdbx_validate_rmsd_angle.PDB_ins_code_3 _pdbx_validate_rmsd_angle.label_alt_id_3 _pdbx_validate_rmsd_angle.angle_value _pdbx_validate_rmsd_angle.angle_target_value _pdbx_validate_rmsd_angle.angle_deviation _pdbx_validate_rmsd_angle.angle_standard_deviation _pdbx_validate_rmsd_angle.linker_flag 1 1 C A ORN 15 ? ? N A VAL 16 ? ? CA A VAL 16 ? ? 137.66 121.70 15.96 2.50 Y 2 1 C C ORN 15 ? ? N C VAL 16 ? ? CA C VAL 16 ? ? 137.39 121.70 15.69 2.50 Y # _pdbx_validate_torsion.id 1 _pdbx_validate_torsion.PDB_model_num 1 _pdbx_validate_torsion.auth_comp_id ALA _pdbx_validate_torsion.auth_asym_id A _pdbx_validate_torsion.auth_seq_id 10 _pdbx_validate_torsion.PDB_ins_code ? _pdbx_validate_torsion.label_alt_id ? _pdbx_validate_torsion.phi -172.54 _pdbx_validate_torsion.psi 112.33 # _pdbx_audit_support.funding_organization 'National Institutes of Health/National Institute of General Medical Sciences' _pdbx_audit_support.country 'United States' _pdbx_audit_support.grant_number 097562 _pdbx_audit_support.ordinal 1 # _pdbx_entity_nonpoly.entity_id 2 _pdbx_entity_nonpoly.name water _pdbx_entity_nonpoly.comp_id HOH # _pdbx_struct_assembly_auth_evidence.id 1 _pdbx_struct_assembly_auth_evidence.assembly_id 1 _pdbx_struct_assembly_auth_evidence.experimental_support none _pdbx_struct_assembly_auth_evidence.details ? #