data_4W5P
# 
_entry.id   4W5P 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    4.055 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
loop_
_database_2.database_id 
_database_2.database_code 
PDB   4W5P         
WWPDB D_1000203233 
# 
loop_
_database_PDB_rev.num 
_database_PDB_rev.date 
_database_PDB_rev.date_original 
_database_PDB_rev.status 
_database_PDB_rev.replaces 
_database_PDB_rev.mod_type 
1 2015-05-27 2014-08-18 ? 4W5P 0 
2 2015-06-03 ?          ? 4W5P 1 
3 2015-07-01 ?          ? 4W5P 1 
# 
loop_
_database_PDB_rev_record.rev_num 
_database_PDB_rev_record.type 
_database_PDB_rev_record.details 
2 REMARK ? 
3 JRNL   ? 
# 
loop_
_pdbx_database_related.content_type 
_pdbx_database_related.db_id 
_pdbx_database_related.db_name 
_pdbx_database_related.details 
unspecified 4TUT PDB . 
unspecified 4UBY PDB . 
unspecified 4UBZ PDB . 
unspecified 4W5L PDB . 
unspecified 4W5Y PDB . 
unspecified 4W67 PDB . 
unspecified 4W71 PDB . 
unspecified 4WBU PDB . 
unspecified 4WBV PDB . 
unspecified 4W5M PDB . 
# 
_pdbx_database_status.status_code                      REL 
_pdbx_database_status.status_code_sf                   REL 
_pdbx_database_status.status_code_mr                   ? 
_pdbx_database_status.entry_id                         4W5P 
_pdbx_database_status.date_begin_release_preparation   . 
_pdbx_database_status.SG_entry                         N 
_pdbx_database_status.deposit_site                     RCSB 
_pdbx_database_status.process_site                     RCSB 
_pdbx_database_status.methods_development_category     ? 
_pdbx_database_status.pdb_format_compatible            Y 
# 
loop_
_audit_author.address 
_audit_author.name 
_audit_author.pdbx_ordinal 
? 'Yu, L.'     1 
? 'Lee, S.-J.' 2 
? 'Yee, V.'    3 
# 
_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                   US 
_citation.database_id_Medline       ? 
_citation.details                   ? 
_citation.id                        primary 
_citation.journal_abbrev            Biochemistry 
_citation.journal_id_ASTM           BICHAW 
_citation.journal_id_CSD            ? 
_citation.journal_id_ISSN           0006-2960 
_citation.journal_full              ? 
_citation.journal_issue             ? 
_citation.journal_volume            54 
_citation.language                  ? 
_citation.page_first                3640 
_citation.page_last                 3648 
_citation.title                     
'Crystal Structures of Polymorphic Prion Protein beta 1 Peptides Reveal Variable Steric Zipper Conformations.' 
_citation.year                      2015 
_citation.database_id_CSD           ? 
_citation.pdbx_database_id_DOI      10.1021/acs.biochem.5b00425 
_citation.pdbx_database_id_PubMed   25978088 
_citation.unpublished_flag          ? 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
primary 'Yu, L.'    1 
primary 'Lee, S.J.' 2 
primary 'Yee, V.C.' 3 
# 
_cell.length_a           11.593 
_cell.length_b           17.152 
_cell.length_c           19.837 
_cell.angle_alpha        90.000 
_cell.angle_beta         100.700 
_cell.angle_gamma        90.000 
_cell.entry_id           4W5P 
_cell.Z_PDB              4 
_cell.pdbx_unique_axis   ? 
# 
_symmetry.entry_id                         4W5P 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                4 
_symmetry.space_group_name_Hall            ? 
_symmetry.space_group_name_H-M             'P 1 21 1' 
_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 'PrP peptide'                   651.711 2 ? ? ? ? 
2 non-polymer syn '(4S)-2-METHYL-2,4-PENTANEDIOL' 118.174 1 ? ? ? ? 
3 water       nat water                           18.015  4 ? ? ? ? 
# 
_entity_poly.entity_id                      1 
_entity_poly.type                           'polypeptide(L)' 
_entity_poly.nstd_linkage                   no 
_entity_poly.nstd_monomer                   no 
_entity_poly.pdbx_seq_one_letter_code       GGYVLGS 
_entity_poly.pdbx_seq_one_letter_code_can   GGYVLGS 
_entity_poly.pdbx_strand_id                 A,B 
_entity_poly.pdbx_target_identifier         ? 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1 GLY n 
1 2 GLY n 
1 3 TYR n 
1 4 VAL n 
1 5 LEU n 
1 6 GLY n 
1 7 SER n 
# 
_pdbx_entity_src_syn.entity_id              1 
_pdbx_entity_src_syn.pdbx_src_id            1 
_pdbx_entity_src_syn.pdbx_alt_source_flag   ? 
_pdbx_entity_src_syn.pdbx_beg_seq_num       1 
_pdbx_entity_src_syn.pdbx_end_seq_num       7 
_pdbx_entity_src_syn.organism_scientific    'synthetic construct' 
_pdbx_entity_src_syn.organism_common_name   ? 
_pdbx_entity_src_syn.ncbi_taxonomy_id       32630 
_pdbx_entity_src_syn.details                synthetic 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    PDB 
_struct_ref.db_code                    4W5P 
_struct_ref.pdbx_db_accession          4W5P 
_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 4W5P A 1 ? 7 ? 4W5P 126 ? 132 ? 126 132 
2 1 4W5P B 1 ? 7 ? 4W5P 126 ? 132 ? 126 132 
# 
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 
GLY 'peptide linking'   y GLYCINE                         ? 'C2 H5 N O2'  75.067  
HOH non-polymer         . WATER                           ? 'H2 O'        18.015  
LEU 'L-peptide linking' y LEUCINE                         ? 'C6 H13 N O2' 131.173 
MPD non-polymer         . '(4S)-2-METHYL-2,4-PENTANEDIOL' ? 'C6 H14 O2'   118.174 
SER 'L-peptide linking' y SERINE                          ? 'C3 H7 N O3'  105.093 
TYR 'L-peptide linking' y TYROSINE                        ? 'C9 H11 N O3' 181.189 
VAL 'L-peptide linking' y VALINE                          ? 'C5 H11 N O2' 117.146 
# 
_exptl.absorpt_coefficient_mu     ? 
_exptl.absorpt_correction_T_max   ? 
_exptl.absorpt_correction_T_min   ? 
_exptl.absorpt_correction_type    ? 
_exptl.absorpt_process_details    ? 
_exptl.entry_id                   4W5P 
_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            1.49 
_exptl_crystal.density_method              ? 
_exptl_crystal.density_percent_sol         17.27 
_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, SITTING DROP' 
_exptl_crystal_grow.method_ref      ? 
_exptl_crystal_grow.pH              5.5 
_exptl_crystal_grow.pressure        ? 
_exptl_crystal_grow.pressure_esd    ? 
_exptl_crystal_grow.seeding         ? 
_exptl_crystal_grow.seeding_ref     ? 
_exptl_crystal_grow.temp            293 
_exptl_crystal_grow.temp_details    ? 
_exptl_crystal_grow.temp_esd        ? 
_exptl_crystal_grow.time            ? 
_exptl_crystal_grow.pdbx_details    '0.1 M Bis-tris, 0.1 M ammonium acetate, and 40 % MPD' 
_exptl_crystal_grow.pdbx_pH_range   ? 
# 
_diffrn.ambient_environment    ? 
_diffrn.ambient_temp           100 
_diffrn.ambient_temp_details   ? 
_diffrn.ambient_temp_esd       ? 
_diffrn.crystal_id             1 
_diffrn.crystal_support        ? 
_diffrn.crystal_treatment      ? 
_diffrn.details                ? 
_diffrn.id                     1 
_diffrn.ambient_pressure       ? 
_diffrn.ambient_pressure_esd   ? 
_diffrn.ambient_pressure_gt    ? 
_diffrn.ambient_pressure_lt    ? 
_diffrn.ambient_temp_gt        ? 
_diffrn.ambient_temp_lt        ? 
# 
_diffrn_detector.details                      ? 
_diffrn_detector.detector                     CCD 
_diffrn_detector.diffrn_id                    1 
_diffrn_detector.type                         'ADSC QUANTUM 315r' 
_diffrn_detector.area_resol_mean              ? 
_diffrn_detector.dtime                        ? 
_diffrn_detector.pdbx_frames_total            ? 
_diffrn_detector.pdbx_collection_time_total   ? 
_diffrn_detector.pdbx_collection_date         2009-08-12 
# 
_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 
# 
loop_
_diffrn_radiation_wavelength.id 
_diffrn_radiation_wavelength.wavelength 
_diffrn_radiation_wavelength.wt 
1 0.77490 1.0 
2 0.97940 1.0 
# 
_diffrn_source.current                     ? 
_diffrn_source.details                     ? 
_diffrn_source.diffrn_id                   1 
_diffrn_source.power                       ? 
_diffrn_source.size                        ? 
_diffrn_source.source                      SYNCHROTRON 
_diffrn_source.target                      ? 
_diffrn_source.type                        'APS BEAMLINE 19-ID' 
_diffrn_source.voltage                     ? 
_diffrn_source.take-off_angle              ? 
_diffrn_source.pdbx_wavelength_list        0.97940 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   19-ID 
_diffrn_source.pdbx_synchrotron_site       APS 
# 
_reflns.B_iso_Wilson_estimate            7.100 
_reflns.entry_id                         4W5P 
_reflns.data_reduction_details           ? 
_reflns.data_reduction_method            ? 
_reflns.d_resolution_high                1.150 
_reflns.d_resolution_low                 50.000 
_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                       2529 
_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             90.500 
_reflns.R_free_details                   ? 
_reflns.Rmerge_F_all                     ? 
_reflns.Rmerge_F_obs                     ? 
_reflns.Friedel_coverage                 ? 
_reflns.number_gt                        ? 
_reflns.threshold_expression             ? 
_reflns.pdbx_redundancy                  4.100 
_reflns.pdbx_Rmerge_I_obs                0.119 
_reflns.pdbx_Rmerge_I_all                ? 
_reflns.pdbx_Rsym_value                  ? 
_reflns.pdbx_netI_over_av_sigmaI         11.412 
_reflns.pdbx_netI_over_sigmaI            7.400 
_reflns.pdbx_res_netI_over_av_sigmaI_2   ? 
_reflns.pdbx_res_netI_over_sigmaI_2      ? 
_reflns.pdbx_chi_squared                 1.003 
_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         10485 
_reflns.pdbx_diffrn_id                   1 
_reflns.pdbx_ordinal                     1 
_reflns.pdbx_CC_half                     ? 
_reflns.pdbx_R_split                     ? 
# 
loop_
_reflns_shell.d_res_high 
_reflns_shell.d_res_low 
_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 
_reflns_shell.pdbx_diffrn_id 
_reflns_shell.pdbx_CC_half 
_reflns_shell.pdbx_R_split 
1.150 1.190  ? ? ? ? ? 135 ? 51.500 ? ? ? ? 0.147 ? ? ? ? ? ? ? ? 1.400 ? 0.950 ? ? ? ? 0 1  1 ? ? 
1.190 1.240  ? ? ? ? ? 218 ? 77.900 ? ? ? ? 0.186 ? ? ? ? ? ? ? ? 2.000 ? 1.018 ? ? ? ? 0 2  1 ? ? 
1.240 1.300  ? ? ? ? ? 252 ? 88.400 ? ? ? ? 0.199 ? ? ? ? ? ? ? ? 2.700 ? 0.988 ? ? ? ? 0 3  1 ? ? 
1.300 1.360  ? ? ? ? ? 242 ? 93.400 ? ? ? ? 0.172 ? ? ? ? ? ? ? ? 3.100 ? 1.049 ? ? ? ? 0 4  1 ? ? 
1.360 1.450  ? ? ? ? ? 287 ? 96.300 ? ? ? ? 0.170 ? ? ? ? ? ? ? ? 3.500 ? 1.017 ? ? ? ? 0 5  1 ? ? 
1.450 1.560  ? ? ? ? ? 255 ? 98.100 ? ? ? ? 0.174 ? ? ? ? ? ? ? ? 4.100 ? 1.014 ? ? ? ? 0 6  1 ? ? 
1.560 1.720  ? ? ? ? ? 285 ? 97.900 ? ? ? ? 0.155 ? ? ? ? ? ? ? ? 4.800 ? 1.008 ? ? ? ? 0 7  1 ? ? 
1.720 1.970  ? ? ? ? ? 275 ? 99.300 ? ? ? ? 0.152 ? ? ? ? ? ? ? ? 5.400 ? 0.986 ? ? ? ? 0 8  1 ? ? 
1.970 2.480  ? ? ? ? ? 284 ? 99.300 ? ? ? ? 0.124 ? ? ? ? ? ? ? ? 6.200 ? 0.993 ? ? ? ? 0 9  1 ? ? 
2.480 50.000 ? ? ? ? ? 296 ? 99.700 ? ? ? ? 0.100 ? ? ? ? ? ? ? ? 6.000 ? 0.998 ? ? ? ? 0 10 1 ? ? 
# 
_computing.entry_id                           4W5P 
_computing.cell_refinement                    ? 
_computing.data_collection                    ? 
_computing.data_reduction                     ? 
_computing.molecular_graphics                 ? 
_computing.publication_material               ? 
_computing.structure_refinement               'PHENIX (phenix.refine: 1.9_1692)' 
_computing.structure_solution                 ? 
_computing.pdbx_structure_refinement_method   ? 
_computing.pdbx_data_reduction_ii             ? 
_computing.pdbx_data_reduction_ds             HKL 
# 
_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                                23.350 
_refine.B_iso_mean                               9.4231 
_refine.B_iso_min                                4.530 
_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                                 4W5P 
_refine.pdbx_refine_id                           'X-RAY DIFFRACTION' 
_refine.ls_abs_structure_details                 ? 
_refine.ls_abs_structure_Flack                   ? 
_refine.ls_abs_structure_Flack_esd               ? 
_refine.ls_abs_structure_Rogers                  ? 
_refine.ls_abs_structure_Rogers_esd              ? 
_refine.ls_d_res_high                            1.1510 
_refine.ls_d_res_low                             19.4920 
_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                     2516 
_refine.ls_number_reflns_R_free                  108 
_refine.ls_number_reflns_R_work                  2408 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    90.3400 
_refine.ls_percent_reflns_R_free                 4.2900 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.1208 
_refine.ls_R_factor_R_free                       0.1508 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.1193 
_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                    'FLAT BULK SOLVENT MODEL' 
_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                          1.400 
_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          'AB INITIO PHASING' 
_refine.pdbx_starting_model                      ? 
_refine.pdbx_stereochemistry_target_values       ML 
_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             1.1100 
_refine.pdbx_solvent_ion_probe_radii             ? 
_refine.pdbx_solvent_shrinkage_radii             0.9000 
_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                 23.3600 
_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                            0.0800 
_refine.overall_SU_R_Cruickshank_DPI             ? 
_refine.overall_SU_R_free                        ? 
_refine.overall_FOM_free_R_set                   ? 
_refine.overall_FOM_work_R_set                   ? 
# 
_refine_hist.cycle_id                         final 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.d_res_high                       1.1510 
_refine_hist.d_res_low                        19.4920 
_refine_hist.pdbx_number_atoms_ligand         8 
_refine_hist.number_atoms_solvent             4 
_refine_hist.number_atoms_total               104 
_refine_hist.pdbx_number_residues_total       14 
_refine_hist.pdbx_B_iso_mean_ligand           21.42 
_refine_hist.pdbx_B_iso_mean_solvent          15.79 
_refine_hist.pdbx_number_atoms_protein        92 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
# 
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' ? 0.009  ? 105 ? f_bond_d           ? ? 
'X-RAY DIFFRACTION' ? 1.344  ? 142 ? f_angle_d          ? ? 
'X-RAY DIFFRACTION' ? 0.041  ? 15  ? f_chiral_restr     ? ? 
'X-RAY DIFFRACTION' ? 0.006  ? 17  ? f_plane_restr      ? ? 
'X-RAY DIFFRACTION' ? 13.909 ? 34  ? f_dihedral_angle_d ? ? 
# 
_refine_ls_shell.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_ls_shell.d_res_high                       1.1508 
_refine_ls_shell.d_res_low                        19.4946 
_refine_ls_shell.number_reflns_all                2516 
_refine_ls_shell.number_reflns_obs                ? 
_refine_ls_shell.number_reflns_R_free             108 
_refine_ls_shell.number_reflns_R_work             2408 
_refine_ls_shell.percent_reflns_obs               90.0000 
_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                  0.1508 
_refine_ls_shell.R_factor_R_free_error            ? 
_refine_ls_shell.R_factor_R_work                  0.1193 
_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   1 
_refine_ls_shell.pdbx_phase_error                 ? 
# 
_struct.entry_id                     4W5P 
_struct.title                        'Prp peptide' 
_struct.pdbx_descriptor              'PrP peptide' 
_struct.pdbx_model_details           ? 
_struct.pdbx_formula_weight          ? 
_struct.pdbx_formula_weight_method   ? 
_struct.pdbx_model_type_details      ? 
_struct.pdbx_CASP_flag               ? 
# 
_struct_keywords.entry_id        4W5P 
_struct_keywords.text            'prion peptide, de novo protein, membrane protein' 
_struct_keywords.pdbx_keywords   'de novo protein, membrane 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 2 ? 
D N N 3 ? 
E N N 3 ? 
# 
_struct_biol.details                      
;BIOLOGICAL UNIT DISPLAYS ONLY A PORTION OF THE CRYSTAL LATTICE TO DEMONSTRATE THE CRYSTAL PACKING CONTENT. THE CRYSTAL PACKING IS FORMED BY A REPETITION IN BOTH DIRECTIONS OF THE PORTION INDICATED IN REMARK 350.
;
_struct_biol.id                           1 
_struct_biol.pdbx_parent_biol_id          ? 
_struct_biol.pdbx_formula_weight          ? 
_struct_biol.pdbx_formula_weight_method   ? 
_struct_biol.pdbx_aggregation_state       ? 
_struct_biol.pdbx_assembly_method         ? 
# 
_struct_sheet.id               AA1 
_struct_sheet.type             ? 
_struct_sheet.number_strands   2 
_struct_sheet.details          ? 
# 
_struct_sheet_order.sheet_id     AA1 
_struct_sheet_order.range_id_1   1 
_struct_sheet_order.range_id_2   2 
_struct_sheet_order.offset       ? 
_struct_sheet_order.sense        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 GLY A 2 ? GLY A 6 ? GLY A 127 GLY A 131 
AA1 2 TYR B 3 ? SER B 7 ? TYR B 128 SER B 132 
# 
_pdbx_struct_sheet_hbond.sheet_id                AA1 
_pdbx_struct_sheet_hbond.range_id_1              1 
_pdbx_struct_sheet_hbond.range_id_2              2 
_pdbx_struct_sheet_hbond.range_1_label_atom_id   N 
_pdbx_struct_sheet_hbond.range_1_label_comp_id   VAL 
_pdbx_struct_sheet_hbond.range_1_label_asym_id   A 
_pdbx_struct_sheet_hbond.range_1_label_seq_id    4 
_pdbx_struct_sheet_hbond.range_1_PDB_ins_code    ? 
_pdbx_struct_sheet_hbond.range_1_auth_atom_id    N 
_pdbx_struct_sheet_hbond.range_1_auth_comp_id    VAL 
_pdbx_struct_sheet_hbond.range_1_auth_asym_id    A 
_pdbx_struct_sheet_hbond.range_1_auth_seq_id     129 
_pdbx_struct_sheet_hbond.range_2_label_atom_id   O 
_pdbx_struct_sheet_hbond.range_2_label_comp_id   LEU 
_pdbx_struct_sheet_hbond.range_2_label_asym_id   B 
_pdbx_struct_sheet_hbond.range_2_label_seq_id    5 
_pdbx_struct_sheet_hbond.range_2_PDB_ins_code    ? 
_pdbx_struct_sheet_hbond.range_2_auth_atom_id    O 
_pdbx_struct_sheet_hbond.range_2_auth_comp_id    LEU 
_pdbx_struct_sheet_hbond.range_2_auth_asym_id    B 
_pdbx_struct_sheet_hbond.range_2_auth_seq_id     130 
# 
_struct_site.id                   AC1 
_struct_site.pdbx_evidence_code   Software 
_struct_site.pdbx_auth_asym_id    B 
_struct_site.pdbx_auth_comp_id    MPD 
_struct_site.pdbx_auth_seq_id     201 
_struct_site.pdbx_auth_ins_code   ? 
_struct_site.pdbx_num_residues    6 
_struct_site.details              'binding site for residue MPD B 201' 
# 
loop_
_struct_site_gen.id 
_struct_site_gen.site_id 
_struct_site_gen.pdbx_num_res 
_struct_site_gen.label_comp_id 
_struct_site_gen.label_asym_id 
_struct_site_gen.label_seq_id 
_struct_site_gen.pdbx_auth_ins_code 
_struct_site_gen.auth_comp_id 
_struct_site_gen.auth_asym_id 
_struct_site_gen.auth_seq_id 
_struct_site_gen.label_atom_id 
_struct_site_gen.label_alt_id 
_struct_site_gen.symmetry 
_struct_site_gen.details 
1 AC1 6 GLY A 1 ? GLY A 126 . ? 1_456 ? 
2 AC1 6 GLY B 1 ? GLY B 126 . ? 1_555 ? 
3 AC1 6 GLY B 2 ? GLY B 127 . ? 1_555 ? 
4 AC1 6 TYR B 3 ? TYR B 128 . ? 1_455 ? 
5 AC1 6 SER B 7 ? SER B 132 . ? 1_456 ? 
6 AC1 6 HOH E . ? HOH B 302 . ? 1_555 ? 
# 
_atom_sites.entry_id                    4W5P 
_atom_sites.fract_transf_matrix[1][1]   0.086259 
_atom_sites.fract_transf_matrix[1][2]   0.000000 
_atom_sites.fract_transf_matrix[1][3]   0.016307 
_atom_sites.fract_transf_matrix[2][1]   0.000000 
_atom_sites.fract_transf_matrix[2][2]   0.058302 
_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]   0.051304 
_atom_sites.fract_transf_vector[1]      0.000000 
_atom_sites.fract_transf_vector[2]      0.000000 
_atom_sites.fract_transf_vector[3]      0.000000 
# 
loop_
_atom_type.symbol 
C 
N 
O 
# 
loop_
_atom_site.group_PDB 
_atom_site.id 
_atom_site.type_symbol 
_atom_site.label_atom_id 
_atom_site.label_alt_id 
_atom_site.label_comp_id 
_atom_site.label_asym_id 
_atom_site.label_entity_id 
_atom_site.label_seq_id 
_atom_site.pdbx_PDB_ins_code 
_atom_site.Cartn_x 
_atom_site.Cartn_y 
_atom_site.Cartn_z 
_atom_site.occupancy 
_atom_site.B_iso_or_equiv 
_atom_site.Cartn_x_esd 
_atom_site.Cartn_y_esd 
_atom_site.Cartn_z_esd 
_atom_site.occupancy_esd 
_atom_site.B_iso_or_equiv_esd 
_atom_site.pdbx_formal_charge 
_atom_site.auth_seq_id 
_atom_site.auth_comp_id 
_atom_site.auth_asym_id 
_atom_site.auth_atom_id 
_atom_site.pdbx_PDB_model_num 
ATOM   1   N N   . GLY A 1 1 ? 13.808 21.487 -8.347 1.00 7.86  ? ? ? ? ? ? 126 GLY A N   1 
ATOM   2   C CA  . GLY A 1 1 ? 12.451 21.538 -7.837 1.00 7.43  ? ? ? ? ? ? 126 GLY A CA  1 
ATOM   3   C C   . GLY A 1 1 ? 12.401 20.766 -6.546 1.00 7.05  ? ? ? ? ? ? 126 GLY A C   1 
ATOM   4   O O   . GLY A 1 1 ? 13.382 20.753 -5.812 1.00 9.00  ? ? ? ? ? ? 126 GLY A O   1 
ATOM   5   N N   . GLY A 1 2 ? 11.270 20.130 -6.254 1.00 6.00  ? ? ? ? ? ? 127 GLY A N   1 
ATOM   6   C CA  . GLY A 1 2 ? 11.187 19.345 -5.047 1.00 6.75  ? ? ? ? ? ? 127 GLY A CA  1 
ATOM   7   C C   . GLY A 1 2 ? 9.773  18.977 -4.664 1.00 5.54  ? ? ? ? ? ? 127 GLY A C   1 
ATOM   8   O O   . GLY A 1 2 ? 8.824  19.187 -5.432 1.00 6.07  ? ? ? ? ? ? 127 GLY A O   1 
ATOM   9   N N   . TYR A 1 3 ? 9.652  18.414 -3.460 1.00 4.76  ? ? ? ? ? ? 128 TYR A N   1 
ATOM   10  C CA  . TYR A 1 3 ? 8.390  17.926 -2.925 1.00 4.69  ? ? ? ? ? ? 128 TYR A CA  1 
ATOM   11  C C   . TYR A 1 3 ? 8.334  18.192 -1.437 1.00 4.86  ? ? ? ? ? ? 128 TYR A C   1 
ATOM   12  O O   . TYR A 1 3 ? 9.364  18.160 -0.761 1.00 5.46  ? ? ? ? ? ? 128 TYR A O   1 
ATOM   13  C CB  . TYR A 1 3 ? 8.233  16.421 -3.191 1.00 5.88  ? ? ? ? ? ? 128 TYR A CB  1 
ATOM   14  C CG  . TYR A 1 3 ? 8.229  16.110 -4.658 1.00 6.83  ? ? ? ? ? ? 128 TYR A CG  1 
ATOM   15  C CD1 . TYR A 1 3 ? 9.409  15.770 -5.309 1.00 7.88  ? ? ? ? ? ? 128 TYR A CD1 1 
ATOM   16  C CD2 . TYR A 1 3 ? 7.059  16.191 -5.403 1.00 7.83  ? ? ? ? ? ? 128 TYR A CD2 1 
ATOM   17  C CE1 . TYR A 1 3 ? 9.426  15.512 -6.669 1.00 8.21  ? ? ? ? ? ? 128 TYR A CE1 1 
ATOM   18  C CE2 . TYR A 1 3 ? 7.060  15.931 -6.770 1.00 8.80  ? ? ? ? ? ? 128 TYR A CE2 1 
ATOM   19  C CZ  . TYR A 1 3 ? 8.244  15.589 -7.393 1.00 9.89  ? ? ? ? ? ? 128 TYR A CZ  1 
ATOM   20  O OH  . TYR A 1 3 ? 8.254  15.327 -8.740 1.00 11.74 ? ? ? ? ? ? 128 TYR A OH  1 
ATOM   21  N N   . VAL A 1 4 ? 7.137  18.441 -0.917 1.00 4.53  ? ? ? ? ? ? 129 VAL A N   1 
ATOM   22  C CA  . VAL A 1 4 ? 6.986  18.559 0.523  1.00 5.81  ? ? ? ? ? ? 129 VAL A CA  1 
ATOM   23  C C   . VAL A 1 4 ? 5.710  17.848 0.915  1.00 5.39  ? ? ? ? ? ? 129 VAL A C   1 
ATOM   24  O O   . VAL A 1 4 ? 4.719  17.868 0.185  1.00 6.21  ? ? ? ? ? ? 129 VAL A O   1 
ATOM   25  C CB  . VAL A 1 4 ? 6.980  20.055 1.002  1.00 7.57  ? ? ? ? ? ? 129 VAL A CB  1 
ATOM   26  C CG1 . VAL A 1 4 ? 5.951  20.871 0.276  1.00 9.73  ? ? ? ? ? ? 129 VAL A CG1 1 
ATOM   27  C CG2 . VAL A 1 4 ? 6.759  20.151 2.534  1.00 8.16  ? ? ? ? ? ? 129 VAL A CG2 1 
ATOM   28  N N   . LEU A 1 5 ? 5.764  17.185 2.067  1.00 4.74  ? ? ? ? ? ? 130 LEU A N   1 
ATOM   29  C CA  A LEU A 1 5 ? 4.627  16.499 2.656  0.61 5.20  ? ? ? ? ? ? 130 LEU A CA  1 
ATOM   30  C CA  B LEU A 1 5 ? 4.579  16.572 2.631  0.39 5.80  ? ? ? ? ? ? 130 LEU A CA  1 
ATOM   31  C C   . LEU A 1 5 ? 4.483  16.934 4.104  1.00 5.07  ? ? ? ? ? ? 130 LEU A C   1 
ATOM   32  O O   . LEU A 1 5 ? 5.450  16.848 4.861  1.00 5.91  ? ? ? ? ? ? 130 LEU A O   1 
ATOM   33  C CB  A LEU A 1 5 ? 4.832  14.987 2.573  0.61 6.59  ? ? ? ? ? ? 130 LEU A CB  1 
ATOM   34  C CB  B LEU A 1 5 ? 4.593  15.056 2.428  0.39 8.30  ? ? ? ? ? ? 130 LEU A CB  1 
ATOM   35  C CG  A LEU A 1 5 ? 3.854  14.125 3.358  0.61 6.39  ? ? ? ? ? ? 130 LEU A CG  1 
ATOM   36  C CG  B LEU A 1 5 ? 3.237  14.404 2.693  0.39 9.42  ? ? ? ? ? ? 130 LEU A CG  1 
ATOM   37  C CD1 A LEU A 1 5 ? 2.538  14.011 2.629  0.61 7.43  ? ? ? ? ? ? 130 LEU A CD1 1 
ATOM   38  C CD1 B LEU A 1 5 ? 2.842  13.414 1.618  0.39 9.56  ? ? ? ? ? ? 130 LEU A CD1 1 
ATOM   39  C CD2 A LEU A 1 5 ? 4.464  12.768 3.570  0.61 7.06  ? ? ? ? ? ? 130 LEU A CD2 1 
ATOM   40  C CD2 B LEU A 1 5 ? 3.299  13.715 4.005  0.39 10.03 ? ? ? ? ? ? 130 LEU A CD2 1 
ATOM   41  N N   . GLY A 1 6 ? 3.304  17.382 4.503  1.00 5.88  ? ? ? ? ? ? 131 GLY A N   1 
ATOM   42  C CA  . GLY A 1 6 ? 3.136  17.817 5.866  1.00 6.98  ? ? ? ? ? ? 131 GLY A CA  1 
ATOM   43  C C   . GLY A 1 6 ? 1.753  17.544 6.386  1.00 7.60  ? ? ? ? ? ? 131 GLY A C   1 
ATOM   44  O O   . GLY A 1 6 ? 0.951  16.874 5.740  1.00 7.88  ? ? ? ? ? ? 131 GLY A O   1 
ATOM   45  N N   . SER A 1 7 ? 1.488  18.070 7.574  1.00 10.08 ? ? ? ? ? ? 132 SER A N   1 
ATOM   46  C CA  . SER A 1 7 ? 0.182  17.975 8.185  1.00 13.36 ? ? ? ? ? ? 132 SER A CA  1 
ATOM   47  C C   . SER A 1 7 ? -0.158 19.322 8.808  1.00 14.69 ? ? ? ? ? ? 132 SER A C   1 
ATOM   48  O O   . SER A 1 7 ? -1.140 19.451 9.539  1.00 14.65 ? ? ? ? ? ? 132 SER A O   1 
ATOM   49  C CB  . SER A 1 7 ? 0.168  16.876 9.233  1.00 15.91 ? ? ? ? ? ? 132 SER A CB  1 
ATOM   50  O OG  . SER A 1 7 ? 1.137  17.165 10.218 1.00 19.21 ? ? ? ? ? ? 132 SER A OG  1 
ATOM   51  O OXT . SER A 1 7 ? 0.564  20.310 8.583  1.00 15.69 ? ? ? ? ? ? 132 SER A OXT 1 
ATOM   52  N N   . GLY B 1 1 ? -4.833 16.264 9.236  1.00 9.34  ? ? ? ? ? ? 126 GLY B N   1 
ATOM   53  C CA  . GLY B 1 1 ? -4.927 16.175 7.790  1.00 7.37  ? ? ? ? ? ? 126 GLY B CA  1 
ATOM   54  C C   . GLY B 1 1 ? -3.550 16.064 7.170  1.00 6.12  ? ? ? ? ? ? 126 GLY B C   1 
ATOM   55  O O   . GLY B 1 1 ? -2.559 15.821 7.868  1.00 7.25  ? ? ? ? ? ? 126 GLY B O   1 
ATOM   56  N N   . GLY B 1 2 ? -3.481 16.228 5.858  1.00 4.98  ? ? ? ? ? ? 127 GLY B N   1 
ATOM   57  C CA  . GLY B 1 2 ? -2.211 16.098 5.183  1.00 5.42  ? ? ? ? ? ? 127 GLY B CA  1 
ATOM   58  C C   . GLY B 1 2 ? -2.209 16.875 3.884  1.00 5.48  ? ? ? ? ? ? 127 GLY B C   1 
ATOM   59  O O   . GLY B 1 2 ? -3.263 17.141 3.299  1.00 5.95  ? ? ? ? ? ? 127 GLY B O   1 
ATOM   60  N N   . TYR B 1 3 ? -1.024 17.264 3.433  1.00 5.12  ? ? ? ? ? ? 128 TYR B N   1 
ATOM   61  C CA  . TYR B 1 3 ? -0.908 17.883 2.120  1.00 5.38  ? ? ? ? ? ? 128 TYR B CA  1 
ATOM   62  C C   . TYR B 1 3 ? 0.396  17.443 1.496  1.00 4.60  ? ? ? ? ? ? 128 TYR B C   1 
ATOM   63  O O   . TYR B 1 3 ? 1.352  17.087 2.198  1.00 5.07  ? ? ? ? ? ? 128 TYR B O   1 
ATOM   64  C CB  . TYR B 1 3 ? -0.972 19.421 2.209  1.00 6.36  ? ? ? ? ? ? 128 TYR B CB  1 
ATOM   65  C CG  . TYR B 1 3 ? 0.223  19.994 2.930  1.00 7.09  ? ? ? ? ? ? 128 TYR B CG  1 
ATOM   66  C CD1 . TYR B 1 3 ? 0.205  20.174 4.304  1.00 7.67  ? ? ? ? ? ? 128 TYR B CD1 1 
ATOM   67  C CD2 . TYR B 1 3 ? 1.383  20.330 2.237  1.00 8.12  ? ? ? ? ? ? 128 TYR B CD2 1 
ATOM   68  C CE1 . TYR B 1 3 ? 1.310  20.661 4.962  1.00 9.40  ? ? ? ? ? ? 128 TYR B CE1 1 
ATOM   69  C CE2 . TYR B 1 3 ? 2.486  20.813 2.883  1.00 8.49  ? ? ? ? ? ? 128 TYR B CE2 1 
ATOM   70  C CZ  . TYR B 1 3 ? 2.446  20.979 4.241  1.00 9.39  ? ? ? ? ? ? 128 TYR B CZ  1 
ATOM   71  O OH  . TYR B 1 3 ? 3.562  21.456 4.872  1.00 11.61 ? ? ? ? ? ? 128 TYR B OH  1 
ATOM   72  N N   . VAL B 1 4 ? 0.446  17.510 0.171  1.00 4.86  ? ? ? ? ? ? 129 VAL B N   1 
ATOM   73  C CA  . VAL B 1 4 ? 1.665  17.243 -0.562 1.00 5.55  ? ? ? ? ? ? 129 VAL B CA  1 
ATOM   74  C C   . VAL B 1 4 ? 1.756  18.259 -1.695 1.00 6.26  ? ? ? ? ? ? 129 VAL B C   1 
ATOM   75  O O   . VAL B 1 4 ? 0.757  18.555 -2.358 1.00 5.89  ? ? ? ? ? ? 129 VAL B O   1 
ATOM   76  C CB  . VAL B 1 4 ? 1.701  15.783 -1.084 1.00 7.03  ? ? ? ? ? ? 129 VAL B CB  1 
ATOM   77  C CG1 . VAL B 1 4 ? 0.500  15.463 -1.968 1.00 7.66  ? ? ? ? ? ? 129 VAL B CG1 1 
ATOM   78  C CG2 . VAL B 1 4 ? 3.021  15.484 -1.801 1.00 8.26  ? ? ? ? ? ? 129 VAL B CG2 1 
ATOM   79  N N   . LEU B 1 5 ? 2.940  18.836 -1.869 1.00 5.48  ? ? ? ? ? ? 130 LEU B N   1 
ATOM   80  C CA  . LEU B 1 5 ? 3.168  19.804 -2.936 1.00 6.52  ? ? ? ? ? ? 130 LEU B CA  1 
ATOM   81  C C   . LEU B 1 5 ? 4.370  19.360 -3.753 1.00 6.89  ? ? ? ? ? ? 130 LEU B C   1 
ATOM   82  O O   . LEU B 1 5 ? 5.292  18.732 -3.216 1.00 7.34  ? ? ? ? ? ? 130 LEU B O   1 
ATOM   83  C CB  . LEU B 1 5 ? 3.420  21.216 -2.383 1.00 7.43  ? ? ? ? ? ? 130 LEU B CB  1 
ATOM   84  C CG  . LEU B 1 5 ? 2.442  21.784 -1.349 1.00 8.74  ? ? ? ? ? ? 130 LEU B CG  1 
ATOM   85  C CD1 . LEU B 1 5 ? 2.972  23.079 -0.748 1.00 9.20  ? ? ? ? ? ? 130 LEU B CD1 1 
ATOM   86  C CD2 . LEU B 1 5 ? 1.064  22.000 -1.945 1.00 9.54  ? ? ? ? ? ? 130 LEU B CD2 1 
ATOM   87  N N   . GLY B 1 6 ? 4.372  19.715 -5.038 1.00 6.41  ? ? ? ? ? ? 131 GLY B N   1 
ATOM   88  C CA  . GLY B 1 6 ? 5.488  19.415 -5.909 1.00 7.25  ? ? ? ? ? ? 131 GLY B CA  1 
ATOM   89  C C   . GLY B 1 6 ? 5.819  20.589 -6.804 1.00 7.24  ? ? ? ? ? ? 131 GLY B C   1 
ATOM   90  O O   . GLY B 1 6 ? 4.954  21.392 -7.142 1.00 7.15  ? ? ? ? ? ? 131 GLY B O   1 
ATOM   91  N N   . SER B 1 7 ? 7.088  20.690 -7.184 1.00 7.91  ? ? ? ? ? ? 132 SER B N   1 
ATOM   92  C CA  . SER B 1 7 ? 7.535  21.740 -8.097 1.00 11.58 ? ? ? ? ? ? 132 SER B CA  1 
ATOM   93  C C   . SER B 1 7 ? 8.661  21.268 -8.964 1.00 13.85 ? ? ? ? ? ? 132 SER B C   1 
ATOM   94  O O   . SER B 1 7 ? 9.314  20.264 -8.651 1.00 12.98 ? ? ? ? ? ? 132 SER B O   1 
ATOM   95  C CB  . SER B 1 7 ? 8.019  22.972 -7.340 1.00 14.54 ? ? ? ? ? ? 132 SER B CB  1 
ATOM   96  O OG  . SER B 1 7 ? 9.295  22.718 -6.762 1.00 18.71 ? ? ? ? ? ? 132 SER B OG  1 
ATOM   97  O OXT . SER B 1 7 ? 8.945  21.942 -9.963 1.00 16.21 ? ? ? ? ? ? 132 SER B OXT 1 
HETATM 98  C C1  . MPD C 2 . ? -5.296 21.344 6.235  1.00 23.35 ? ? ? ? ? ? 201 MPD B C1  1 
HETATM 99  C C2  . MPD C 2 . ? -3.970 21.023 6.889  1.00 21.57 ? ? ? ? ? ? 201 MPD B C2  1 
HETATM 100 O O2  . MPD C 2 . ? -3.968 21.567 8.238  1.00 18.32 ? ? ? ? ? ? 201 MPD B O2  1 
HETATM 101 C CM  . MPD C 2 . ? -3.795 19.513 6.951  1.00 23.34 ? ? ? ? ? ? 201 MPD B CM  1 
HETATM 102 C C3  . MPD C 2 . ? -2.849 21.633 6.055  1.00 21.20 ? ? ? ? ? ? 201 MPD B C3  1 
HETATM 103 C C4  . MPD C 2 . ? -2.769 23.141 6.212  1.00 21.00 ? ? ? ? ? ? 201 MPD B C4  1 
HETATM 104 O O4  . MPD C 2 . ? -2.503 23.453 7.555  1.00 20.31 ? ? ? ? ? ? 201 MPD B O4  1 
HETATM 105 C C5  . MPD C 2 . ? -1.633 23.690 5.371  1.00 22.24 ? ? ? ? ? ? 201 MPD B C5  1 
HETATM 106 O O   . HOH D 3 . ? 3.181  20.830 7.724  1.00 17.74 ? ? ? ? ? ? 201 HOH A O   1 
HETATM 107 O O   . HOH D 3 . ? 4.002  18.015 9.308  1.00 15.53 ? ? ? ? ? ? 202 HOH A O   1 
HETATM 108 O O   . HOH E 3 . ? -3.737 18.491 10.151 1.00 16.55 ? ? ? ? ? ? 301 HOH B O   1 
HETATM 109 O O   . HOH E 3 . ? -0.317 22.824 8.912  1.00 13.34 ? ? ? ? ? ? 302 HOH B 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.U[1][1]_esd 
_atom_site_anisotrop.U[2][2]_esd 
_atom_site_anisotrop.U[3][3]_esd 
_atom_site_anisotrop.U[1][2]_esd 
_atom_site_anisotrop.U[1][3]_esd 
_atom_site_anisotrop.U[2][3]_esd 
_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   . GLY A 1 ? 0.0986 0.0956 0.1044 0.0002  -0.0109 0.0306  ? ? ? ? ? ? 126 GLY A N   
2   C CA  . GLY A 1 ? 0.0929 0.0917 0.0978 0.0001  0.0088  0.0290  ? ? ? ? ? ? 126 GLY A CA  
3   C C   . GLY A 1 ? 0.0814 0.0936 0.0929 0.0069  -0.0066 0.0254  ? ? ? ? ? ? 126 GLY A C   
4   O O   . GLY A 1 ? 0.0958 0.1336 0.1128 -0.0054 -0.0177 0.0483  ? ? ? ? ? ? 126 GLY A O   
5   N N   . GLY A 2 ? 0.0784 0.0842 0.0655 0.0099  -0.0189 0.0234  ? ? ? ? ? ? 127 GLY A N   
6   C CA  . GLY A 2 ? 0.1007 0.0894 0.0664 -0.0057 -0.0041 0.0335  ? ? ? ? ? ? 127 GLY A CA  
7   C C   . GLY A 2 ? 0.1007 0.0545 0.0552 0.0037  -0.0134 0.0115  ? ? ? ? ? ? 127 GLY A C   
8   O O   . GLY A 2 ? 0.1166 0.0580 0.0561 0.0006  -0.0209 0.0180  ? ? ? ? ? ? 127 GLY A O   
9   N N   . TYR A 3 ? 0.0870 0.0491 0.0449 -0.0018 -0.0182 0.0110  ? ? ? ? ? ? 128 TYR A N   
10  C CA  . TYR A 3 ? 0.0702 0.0568 0.0513 -0.0157 -0.0149 0.0011  ? ? ? ? ? ? 128 TYR A CA  
11  C C   . TYR A 3 ? 0.0746 0.0485 0.0616 -0.0090 -0.0168 -0.0023 ? ? ? ? ? ? 128 TYR A C   
12  O O   . TYR A 3 ? 0.0746 0.0766 0.0562 0.0054  -0.0134 -0.0037 ? ? ? ? ? ? 128 TYR A O   
13  C CB  . TYR A 3 ? 0.1091 0.0536 0.0608 -0.0103 -0.0159 -0.0143 ? ? ? ? ? ? 128 TYR A CB  
14  C CG  . TYR A 3 ? 0.1366 0.0531 0.0699 -0.0056 -0.0060 0.0044  ? ? ? ? ? ? 128 TYR A CG  
15  C CD1 . TYR A 3 ? 0.1562 0.0623 0.0808 -0.0015 -0.0012 -0.0073 ? ? ? ? ? ? 128 TYR A CD1 
16  C CD2 . TYR A 3 ? 0.1616 0.0608 0.0750 -0.0123 -0.0138 -0.0088 ? ? ? ? ? ? 128 TYR A CD2 
17  C CE1 . TYR A 3 ? 0.1568 0.0842 0.0710 -0.0014 -0.0195 -0.0197 ? ? ? ? ? ? 128 TYR A CE1 
18  C CE2 . TYR A 3 ? 0.1690 0.0834 0.0821 -0.0075 0.0035  -0.0106 ? ? ? ? ? ? 128 TYR A CE2 
19  C CZ  . TYR A 3 ? 0.1882 0.1109 0.0768 -0.0034 -0.0117 -0.0158 ? ? ? ? ? ? 128 TYR A CZ  
20  O OH  . TYR A 3 ? 0.2094 0.1614 0.0752 -0.0144 -0.0002 -0.0242 ? ? ? ? ? ? 128 TYR A OH  
21  N N   . VAL A 4 ? 0.0735 0.0483 0.0505 -0.0058 0.0036  0.0111  ? ? ? ? ? ? 129 VAL A N   
22  C CA  . VAL A 4 ? 0.1001 0.0594 0.0614 0.0072  0.0052  0.0089  ? ? ? ? ? ? 129 VAL A CA  
23  C C   . VAL A 4 ? 0.0893 0.0619 0.0535 0.0054  -0.0044 0.0232  ? ? ? ? ? ? 129 VAL A C   
24  O O   . VAL A 4 ? 0.0967 0.0803 0.0590 -0.0023 -0.0161 0.0288  ? ? ? ? ? ? 129 VAL A O   
25  C CB  . VAL A 4 ? 0.1478 0.0698 0.0702 0.0121  -0.0146 0.0021  ? ? ? ? ? ? 129 VAL A CB  
26  C CG1 . VAL A 4 ? 0.1908 0.0821 0.0968 -0.0032 -0.0118 0.0079  ? ? ? ? ? ? 129 VAL A CG1 
27  C CG2 . VAL A 4 ? 0.1663 0.0817 0.0619 -0.0001 0.0139  -0.0012 ? ? ? ? ? ? 129 VAL A CG2 
28  N N   . LEU A 5 ? 0.0721 0.0485 0.0597 0.0090  -0.0014 0.0149  ? ? ? ? ? ? 130 LEU A N   
29  C CA  A LEU A 5 ? 0.0873 0.0460 0.0645 0.0023  -0.0031 0.0133  ? ? ? ? ? ? 130 LEU A CA  
30  C CA  B LEU A 5 ? 0.1028 0.0501 0.0675 -0.0026 0.0128  0.0097  ? ? ? ? ? ? 130 LEU A CA  
31  C C   . LEU A 5 ? 0.0796 0.0477 0.0651 -0.0056 -0.0043 0.0122  ? ? ? ? ? ? 130 LEU A C   
32  O O   . LEU A 5 ? 0.0756 0.0826 0.0662 0.0007  -0.0080 -0.0077 ? ? ? ? ? ? 130 LEU A O   
33  C CB  A LEU A 5 ? 0.1134 0.0528 0.0840 0.0039  -0.0053 0.0125  ? ? ? ? ? ? 130 LEU A CB  
34  C CB  B LEU A 5 ? 0.1604 0.0695 0.0857 -0.0168 0.0325  -0.0006 ? ? ? ? ? ? 130 LEU A CB  
35  C CG  A LEU A 5 ? 0.0885 0.0448 0.1097 -0.0012 -0.0204 0.0249  ? ? ? ? ? ? 130 LEU A CG  
36  C CG  B LEU A 5 ? 0.1817 0.0743 0.1018 -0.0327 0.0492  -0.0078 ? ? ? ? ? ? 130 LEU A CG  
37  C CD1 A LEU A 5 ? 0.0924 0.0684 0.1214 -0.0075 -0.0215 0.0358  ? ? ? ? ? ? 130 LEU A CD1 
38  C CD1 B LEU A 5 ? 0.1745 0.0834 0.1054 -0.0275 0.0572  -0.0193 ? ? ? ? ? ? 130 LEU A CD1 
39  C CD2 A LEU A 5 ? 0.0849 0.0557 0.1274 0.0024  -0.0092 0.0142  ? ? ? ? ? ? 130 LEU A CD2 
40  C CD2 B LEU A 5 ? 0.1977 0.0751 0.1084 -0.0464 0.0450  -0.0057 ? ? ? ? ? ? 130 LEU A CD2 
41  N N   . GLY A 6 ? 0.0903 0.0635 0.0696 0.0017  -0.0005 0.0059  ? ? ? ? ? ? 131 GLY A N   
42  C CA  . GLY A 6 ? 0.0946 0.0950 0.0756 -0.0046 -0.0081 -0.0147 ? ? ? ? ? ? 131 GLY A CA  
43  C C   . GLY A 6 ? 0.0981 0.1111 0.0795 0.0030  -0.0197 -0.0043 ? ? ? ? ? ? 131 GLY A C   
44  O O   . GLY A 6 ? 0.1019 0.1306 0.0667 0.0064  -0.0125 0.0183  ? ? ? ? ? ? 131 GLY A O   
45  N N   . SER A 7 ? 0.1272 0.1460 0.1099 -0.0165 0.0022  -0.0268 ? ? ? ? ? ? 132 SER A N   
46  C CA  . SER A 7 ? 0.1941 0.1617 0.1517 -0.0140 -0.0021 -0.0210 ? ? ? ? ? ? 132 SER A CA  
47  C C   . SER A 7 ? 0.2302 0.1594 0.1686 -0.0240 0.0119  -0.0277 ? ? ? ? ? ? 132 SER A C   
48  O O   . SER A 7 ? 0.2261 0.1607 0.1700 -0.0348 0.0280  -0.0285 ? ? ? ? ? ? 132 SER A O   
49  C CB  . SER A 7 ? 0.2211 0.2084 0.1748 -0.0163 -0.0401 -0.0075 ? ? ? ? ? ? 132 SER A CB  
50  O OG  . SER A 7 ? 0.2865 0.2419 0.2017 -0.0180 -0.0278 0.0056  ? ? ? ? ? ? 132 SER A OG  
51  O OXT . SER A 7 ? 0.2614 0.1569 0.1780 -0.0160 0.0209  -0.0405 ? ? ? ? ? ? 132 SER A OXT 
52  N N   . GLY B 1 ? 0.1308 0.1499 0.0744 0.0269  0.0161  0.0104  ? ? ? ? ? ? 126 GLY B N   
53  C CA  . GLY B 1 ? 0.0935 0.1227 0.0638 0.0072  0.0148  0.0050  ? ? ? ? ? ? 126 GLY B CA  
54  C C   . GLY B 1 ? 0.0868 0.0862 0.0595 -0.0065 0.0044  0.0143  ? ? ? ? ? ? 126 GLY B C   
55  O O   . GLY B 1 ? 0.1122 0.1002 0.0632 -0.0060 -0.0006 0.0260  ? ? ? ? ? ? 126 GLY B O   
56  N N   . GLY B 2 ? 0.0725 0.0695 0.0471 -0.0146 0.0042  0.0166  ? ? ? ? ? ? 127 GLY B N   
57  C CA  . GLY B 2 ? 0.0881 0.0661 0.0519 -0.0145 -0.0046 0.0261  ? ? ? ? ? ? 127 GLY B CA  
58  C C   . GLY B 2 ? 0.0873 0.0702 0.0508 -0.0075 -0.0088 0.0044  ? ? ? ? ? ? 127 GLY B C   
59  O O   . GLY B 2 ? 0.0788 0.0800 0.0673 -0.0110 -0.0190 0.0142  ? ? ? ? ? ? 127 GLY B O   
60  N N   . TYR B 3 ? 0.0826 0.0680 0.0438 -0.0047 -0.0001 0.0108  ? ? ? ? ? ? 128 TYR B N   
61  C CA  . TYR B 3 ? 0.0772 0.0727 0.0547 0.0115  -0.0077 0.0164  ? ? ? ? ? ? 128 TYR B CA  
62  C C   . TYR B 3 ? 0.0616 0.0574 0.0556 -0.0045 -0.0160 0.0117  ? ? ? ? ? ? 128 TYR B C   
63  O O   . TYR B 3 ? 0.0773 0.0547 0.0608 -0.0023 -0.0134 0.0128  ? ? ? ? ? ? 128 TYR B O   
64  C CB  . TYR B 3 ? 0.0988 0.0667 0.0760 0.0062  0.0012  0.0080  ? ? ? ? ? ? 128 TYR B CB  
65  C CG  . TYR B 3 ? 0.1142 0.0582 0.0969 0.0144  -0.0022 -0.0002 ? ? ? ? ? ? 128 TYR B CG  
66  C CD1 . TYR B 3 ? 0.1301 0.0503 0.1112 0.0146  -0.0239 -0.0208 ? ? ? ? ? ? 128 TYR B CD1 
67  C CD2 . TYR B 3 ? 0.1243 0.0623 0.1218 -0.0138 -0.0055 -0.0061 ? ? ? ? ? ? 128 TYR B CD2 
68  C CE1 . TYR B 3 ? 0.1493 0.0627 0.1451 0.0014  -0.0142 -0.0274 ? ? ? ? ? ? 128 TYR B CE1 
69  C CE2 . TYR B 3 ? 0.1258 0.0596 0.1370 -0.0018 -0.0036 -0.0063 ? ? ? ? ? ? 128 TYR B CE2 
70  C CZ  . TYR B 3 ? 0.1402 0.0615 0.1552 -0.0087 -0.0225 -0.0249 ? ? ? ? ? ? 128 TYR B CZ  
71  O OH  . TYR B 3 ? 0.1600 0.0912 0.1898 -0.0125 -0.0269 -0.0517 ? ? ? ? ? ? 128 TYR B OH  
72  N N   . VAL B 4 ? 0.0628 0.0622 0.0597 -0.0027 -0.0031 0.0182  ? ? ? ? ? ? 129 VAL B N   
73  C CA  . VAL B 4 ? 0.0737 0.0741 0.0631 0.0050  -0.0021 0.0260  ? ? ? ? ? ? 129 VAL B CA  
74  C C   . VAL B 4 ? 0.0915 0.0817 0.0647 -0.0062 0.0010  0.0254  ? ? ? ? ? ? 129 VAL B C   
75  O O   . VAL B 4 ? 0.0704 0.0895 0.0640 0.0073  -0.0151 0.0332  ? ? ? ? ? ? 129 VAL B O   
76  C CB  . VAL B 4 ? 0.0886 0.0777 0.1008 0.0142  -0.0037 0.0037  ? ? ? ? ? ? 129 VAL B CB  
77  C CG1 . VAL B 4 ? 0.0969 0.0807 0.1135 0.0029  0.0047  -0.0158 ? ? ? ? ? ? 129 VAL B CG1 
78  C CG2 . VAL B 4 ? 0.0983 0.0972 0.1182 0.0111  -0.0134 -0.0095 ? ? ? ? ? ? 129 VAL B CG2 
79  N N   . LEU B 5 ? 0.0673 0.0739 0.0671 -0.0064 -0.0046 0.0279  ? ? ? ? ? ? 130 LEU B N   
80  C CA  . LEU B 5 ? 0.0918 0.0861 0.0697 -0.0038 0.0066  0.0246  ? ? ? ? ? ? 130 LEU B CA  
81  C C   . LEU B 5 ? 0.0952 0.0879 0.0788 0.0031  -0.0054 0.0376  ? ? ? ? ? ? 130 LEU B C   
82  O O   . LEU B 5 ? 0.1059 0.0998 0.0732 0.0206  -0.0144 0.0363  ? ? ? ? ? ? 130 LEU B O   
83  C CB  . LEU B 5 ? 0.1166 0.0732 0.0923 -0.0002 0.0036  0.0232  ? ? ? ? ? ? 130 LEU B CB  
84  C CG  . LEU B 5 ? 0.1312 0.0895 0.1114 0.0047  -0.0040 0.0089  ? ? ? ? ? ? 130 LEU B CG  
85  C CD1 . LEU B 5 ? 0.1431 0.0794 0.1273 -0.0032 -0.0022 0.0136  ? ? ? ? ? ? 130 LEU B CD1 
86  C CD2 . LEU B 5 ? 0.1266 0.1095 0.1264 0.0310  -0.0024 0.0082  ? ? ? ? ? ? 130 LEU B CD2 
87  N N   . GLY B 6 ? 0.0903 0.0864 0.0669 -0.0016 -0.0043 0.0218  ? ? ? ? ? ? 131 GLY B N   
88  C CA  . GLY B 6 ? 0.1075 0.0940 0.0739 0.0087  -0.0013 0.0303  ? ? ? ? ? ? 131 GLY B CA  
89  C C   . GLY B 6 ? 0.1059 0.0977 0.0714 0.0085  -0.0215 0.0152  ? ? ? ? ? ? 131 GLY B C   
90  O O   . GLY B 6 ? 0.1013 0.0896 0.0806 -0.0071 -0.0192 0.0222  ? ? ? ? ? ? 131 GLY B O   
91  N N   . SER B 7 ? 0.1049 0.1033 0.0923 0.0139  0.0004  0.0283  ? ? ? ? ? ? 132 SER B N   
92  C CA  . SER B 7 ? 0.1528 0.1576 0.1298 0.0369  0.0000  0.0501  ? ? ? ? ? ? 132 SER B CA  
93  C C   . SER B 7 ? 0.1786 0.2153 0.1322 0.0409  0.0165  0.0648  ? ? ? ? ? ? 132 SER B C   
94  O O   . SER B 7 ? 0.1754 0.2068 0.1111 0.0186  0.0389  0.0331  ? ? ? ? ? ? 132 SER B O   
95  C CB  . SER B 7 ? 0.1649 0.1851 0.2026 0.0503  -0.0495 0.0426  ? ? ? ? ? ? 132 SER B CB  
96  O OG  . SER B 7 ? 0.2546 0.1935 0.2629 0.0501  -0.0072 0.0278  ? ? ? ? ? ? 132 SER B OG  
97  O OXT . SER B 7 ? 0.1895 0.2574 0.1689 0.0537  0.0200  0.0774  ? ? ? ? ? ? 132 SER B OXT 
98  C C1  . MPD C . ? 0.3384 0.3392 0.2095 0.0473  -0.0066 -0.0364 ? ? ? ? ? ? 201 MPD B C1  
99  C C2  . MPD C . ? 0.3117 0.3206 0.1874 0.0368  -0.0016 -0.0330 ? ? ? ? ? ? 201 MPD B C2  
100 O O2  . MPD C . ? 0.2524 0.2990 0.1447 0.0454  0.0019  -0.0077 ? ? ? ? ? ? 201 MPD B O2  
101 C CM  . MPD C . ? 0.3769 0.3071 0.2029 0.0302  -0.0042 -0.0239 ? ? ? ? ? ? 201 MPD B CM  
102 C C3  . MPD C . ? 0.2874 0.3306 0.1875 0.0127  0.0282  -0.0512 ? ? ? ? ? ? 201 MPD B C3  
103 C C4  . MPD C . ? 0.2769 0.3350 0.1860 -0.0102 0.0252  -0.0682 ? ? ? ? ? ? 201 MPD B C4  
104 O O4  . MPD C . ? 0.2734 0.3096 0.1888 -0.0042 -0.0086 -0.0921 ? ? ? ? ? ? 201 MPD B O4  
105 C C5  . MPD C . ? 0.2954 0.3589 0.1908 -0.0274 0.0037  -0.0719 ? ? ? ? ? ? 201 MPD B C5  
106 O O   . HOH D . ? 0.3317 0.1128 0.2296 0.0027  -0.1412 -0.0145 ? ? ? ? ? ? 201 HOH A O   
107 O O   . HOH D . ? 0.1721 0.2237 0.1944 0.0055  -0.0723 0.0176  ? ? ? ? ? ? 202 HOH A O   
108 O O   . HOH E . ? 0.2154 0.1949 0.2185 -0.0111 -0.0190 -0.1011 ? ? ? ? ? ? 301 HOH B O   
109 O O   . HOH E . ? 0.2446 0.1541 0.1080 -0.0376 -0.0109 0.0110  ? ? ? ? ? ? 302 HOH B O   
# 
loop_
_pdbx_poly_seq_scheme.asym_id 
_pdbx_poly_seq_scheme.entity_id 
_pdbx_poly_seq_scheme.seq_id 
_pdbx_poly_seq_scheme.mon_id 
_pdbx_poly_seq_scheme.ndb_seq_num 
_pdbx_poly_seq_scheme.pdb_seq_num 
_pdbx_poly_seq_scheme.auth_seq_num 
_pdbx_poly_seq_scheme.pdb_mon_id 
_pdbx_poly_seq_scheme.auth_mon_id 
_pdbx_poly_seq_scheme.pdb_strand_id 
_pdbx_poly_seq_scheme.pdb_ins_code 
_pdbx_poly_seq_scheme.hetero 
A 1 1 GLY 1 126 126 GLY GLY A . n 
A 1 2 GLY 2 127 127 GLY GLY A . n 
A 1 3 TYR 3 128 128 TYR TYR A . n 
A 1 4 VAL 4 129 129 VAL VAL A . n 
A 1 5 LEU 5 130 130 LEU LEU A . n 
A 1 6 GLY 6 131 131 GLY GLY A . n 
A 1 7 SER 7 132 132 SER SER A . n 
B 1 1 GLY 1 126 126 GLY GLY B . n 
B 1 2 GLY 2 127 127 GLY GLY B . n 
B 1 3 TYR 3 128 128 TYR TYR B . n 
B 1 4 VAL 4 129 129 VAL VAL B . n 
B 1 5 LEU 5 130 130 LEU LEU B . n 
B 1 6 GLY 6 131 131 GLY GLY B . n 
B 1 7 SER 7 132 132 SER SER B . n 
# 
loop_
_pdbx_nonpoly_scheme.asym_id 
_pdbx_nonpoly_scheme.entity_id 
_pdbx_nonpoly_scheme.mon_id 
_pdbx_nonpoly_scheme.ndb_seq_num 
_pdbx_nonpoly_scheme.pdb_seq_num 
_pdbx_nonpoly_scheme.auth_seq_num 
_pdbx_nonpoly_scheme.pdb_mon_id 
_pdbx_nonpoly_scheme.auth_mon_id 
_pdbx_nonpoly_scheme.pdb_strand_id 
_pdbx_nonpoly_scheme.pdb_ins_code 
C 2 MPD 1 201 1 MPD MPD B . 
D 3 HOH 1 201 2 HOH HOH A . 
D 3 HOH 2 202 3 HOH HOH A . 
E 3 HOH 1 301 1 HOH HOH B . 
E 3 HOH 2 302 4 HOH HOH B . 
# 
_pdbx_struct_assembly.id                 1 
_pdbx_struct_assembly.details            author_defined_assembly 
_pdbx_struct_assembly.method_details     ? 
_pdbx_struct_assembly.oligomeric_count   8 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1,2,3,4 
_pdbx_struct_assembly_gen.asym_id_list      A,D,B,C,E 
# 
loop_
_pdbx_struct_oper_list.id 
_pdbx_struct_oper_list.type 
_pdbx_struct_oper_list.name 
_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 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' 1_655 1.0000000000  0.0000000000 0.0000000000 11.5930000000 0.0000000000 1.0000000000 0.0000000000 
0.0000000000 0.0000000000 0.0000000000 1.0000000000  0.0000000000 
3 'crystal symmetry operation' 2_555 -1.0000000000 0.0000000000 0.0000000000 0.0000000000  0.0000000000 1.0000000000 0.0000000000 
8.5760000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 
4 'crystal symmetry operation' 2_655 -1.0000000000 0.0000000000 0.0000000000 11.5930000000 0.0000000000 1.0000000000 0.0000000000 
8.5760000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 
# 
loop_
_pdbx_version.entry_id 
_pdbx_version.revision_date 
_pdbx_version.major_version 
_pdbx_version.minor_version 
_pdbx_version.revision_type 
_pdbx_version.details 
4W5P 2015-05-27 4 0000 'Initial release'     'Initial release'     
4W5P 2015-06-03 4 0001 'Biological assembly' 'Biological assembly' 
4W5P 2015-07-01 4 0002 Citation              Citation              
# 
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 
? 'data reduction'  ? ? ? ? ? ? ? ? ? ? ? HKL-2000    ? ? ? .                           1 
? 'data extraction' ? ? ? ? ? ? ? ? ? ? ? PDB_EXTRACT ? ? ? 3.15                        2 
? 'data scaling'    ? ? ? ? ? ? ? ? ? ? ? HKL-2000    ? ? ? .                           3 
? phasing           ? ? ? ? ? ? ? ? ? ? ? SHELX       ? ? ? .                           4 
? refinement        ? ? ? ? ? ? ? ? ? ? ? PHENIX      ? ? ? '(phenix.refine: 1.9_1692)' 5 
? 'data scaling'    ? ? ? ? ? ? ? ? ? ? ? HKL         ? ? ? .                           6 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
2 '(4S)-2-METHYL-2,4-PENTANEDIOL' MPD 
3 water                           HOH 
# 
