data_9N31
# 
_entry.id   9N31 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    5.403 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
loop_
_database_2.database_id 
_database_2.database_code 
_database_2.pdbx_database_accession 
_database_2.pdbx_DOI 
PDB   9N31         pdb_00009n31 10.2210/pdb9n31/pdb 
WWPDB D_1000292393 ?            ?                   
# 
loop_
_pdbx_audit_revision_history.ordinal 
_pdbx_audit_revision_history.data_content_type 
_pdbx_audit_revision_history.major_revision 
_pdbx_audit_revision_history.minor_revision 
_pdbx_audit_revision_history.revision_date 
_pdbx_audit_revision_history.part_number 
1 'Structure model' 1 0 2025-03-26 ? 
2 'Structure model' 1 1 2025-04-16 ? 
# 
_pdbx_audit_revision_details.ordinal             1 
_pdbx_audit_revision_details.revision_ordinal    1 
_pdbx_audit_revision_details.data_content_type   'Structure model' 
_pdbx_audit_revision_details.provider            repository 
_pdbx_audit_revision_details.type                'Initial release' 
_pdbx_audit_revision_details.description         ? 
_pdbx_audit_revision_details.details             ? 
# 
_pdbx_audit_revision_group.ordinal             1 
_pdbx_audit_revision_group.revision_ordinal    2 
_pdbx_audit_revision_group.data_content_type   'Structure model' 
_pdbx_audit_revision_group.group               'Database references' 
# 
loop_
_pdbx_audit_revision_category.ordinal 
_pdbx_audit_revision_category.revision_ordinal 
_pdbx_audit_revision_category.data_content_type 
_pdbx_audit_revision_category.category 
1 2 'Structure model' citation        
2 2 'Structure model' citation_author 
# 
loop_
_pdbx_audit_revision_item.ordinal 
_pdbx_audit_revision_item.revision_ordinal 
_pdbx_audit_revision_item.data_content_type 
_pdbx_audit_revision_item.item 
1 2 'Structure model' '_citation.journal_volume'          
2 2 'Structure model' '_citation.page_first'              
3 2 'Structure model' '_citation.page_last'               
4 2 'Structure model' '_citation_author.identifier_ORCID' 
# 
_pdbx_database_status.status_code                     REL 
_pdbx_database_status.status_code_sf                  REL 
_pdbx_database_status.status_code_mr                  ? 
_pdbx_database_status.entry_id                        9N31 
_pdbx_database_status.recvd_initial_deposition_date   2025-01-29 
_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.status_code_nmr_data            ? 
_pdbx_database_status.methods_development_category    ? 
_pdbx_database_status.pdb_format_compatible           Y 
# 
_pdbx_database_related.db_name        PDB 
_pdbx_database_related.details        'PDB entry in the same citation' 
_pdbx_database_related.db_id          9DYW 
_pdbx_database_related.content_type   unspecified 
# 
_pdbx_contact_author.id                 2 
_pdbx_contact_author.email              jraskato@ucsc.edu 
_pdbx_contact_author.name_first         Jevgenij 
_pdbx_contact_author.name_last          Raskatov 
_pdbx_contact_author.name_mi            A 
_pdbx_contact_author.role               'principal investigator/group leader' 
_pdbx_contact_author.identifier_ORCID   0000-0002-0082-9113 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
_audit_author.identifier_ORCID 
'Sawaya, M.R.'   1 0000-0003-0874-9043 
'Raskatov, J.A.' 2 0000-0002-0082-9113 
'Hazari, A.'     3 0009-0005-2071-1322 
# 
_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                   UK 
_citation.database_id_Medline       ? 
_citation.details                   ? 
_citation.id                        primary 
_citation.journal_abbrev            'Chem Sci' 
_citation.journal_id_ASTM           ? 
_citation.journal_id_CSD            ? 
_citation.journal_id_ISSN           2041-6520 
_citation.journal_full              ? 
_citation.journal_issue             ? 
_citation.journal_volume            16 
_citation.language                  ? 
_citation.page_first                5907 
_citation.page_last                 5917 
_citation.title                     
;Formation of rippled beta-sheets from mixed chirality linear and cyclic peptides-new structural motifs based on the pauling-corey rippled beta-sheet.
;
_citation.year                      2025 
_citation.database_id_CSD           ? 
_citation.pdbx_database_id_DOI      10.1039/d4sc08079c 
_citation.pdbx_database_id_PubMed   40060095 
_citation.pdbx_database_id_patent   ? 
_citation.unpublished_flag          ? 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
_citation_author.identifier_ORCID 
primary 'Hazari, A.'        1 ? 
primary 'Sawaya, M.R.'      2 ? 
primary 'Lee, H.'           3 ? 
primary 'Sajimon, M.'       4 ? 
primary 'Kim, H.'           5 ? 
primary 'Goddard Iii, W.A.' 6 ? 
primary 'Eisenberg, D.'     7 ? 
primary 'Raskatov, J.A.'    8 ? 
# 
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 QVGGVV 557.640 1 ? ? ? ? 
2 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       QVGGVV 
_entity_poly.pdbx_seq_one_letter_code_can   QVGGVV 
_entity_poly.pdbx_strand_id                 A 
_entity_poly.pdbx_target_identifier         ? 
# 
_pdbx_entity_nonpoly.entity_id   2 
_pdbx_entity_nonpoly.name        water 
_pdbx_entity_nonpoly.comp_id     HOH 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1 GLN n 
1 2 VAL n 
1 3 GLY n 
1 4 GLY n 
1 5 VAL n 
1 6 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       6 
_pdbx_entity_src_syn.organism_scientific    'synthetic construct' 
_pdbx_entity_src_syn.organism_common_name   ? 
_pdbx_entity_src_syn.ncbi_taxonomy_id       32630 
_pdbx_entity_src_syn.details                ? 
# 
loop_
_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 
GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144 
GLY 'peptide linking'   y GLYCINE   ? 'C2 H5 N O2'   75.067  
HOH non-polymer         . WATER     ? 'H2 O'         18.015  
VAL 'L-peptide linking' y VALINE    ? 'C5 H11 N O2'  117.146 
# 
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 GLN 1 1 1 GLN GLN A . n 
A 1 2 VAL 2 2 2 VAL VAL A . n 
A 1 3 GLY 3 3 3 GLY GLY A . n 
A 1 4 GLY 4 4 4 GLY GLY A . n 
A 1 5 VAL 5 5 5 VAL VAL A . n 
A 1 6 VAL 6 6 6 VAL VAL A . n 
# 
loop_
_pdbx_nonpoly_scheme.asym_id 
_pdbx_nonpoly_scheme.entity_id 
_pdbx_nonpoly_scheme.mon_id 
_pdbx_nonpoly_scheme.ndb_seq_num 
_pdbx_nonpoly_scheme.pdb_seq_num 
_pdbx_nonpoly_scheme.auth_seq_num 
_pdbx_nonpoly_scheme.pdb_mon_id 
_pdbx_nonpoly_scheme.auth_mon_id 
_pdbx_nonpoly_scheme.pdb_strand_id 
_pdbx_nonpoly_scheme.pdb_ins_code 
B 2 HOH 1 101 3 HOH HOH A . 
B 2 HOH 2 102 4 HOH HOH A . 
B 2 HOH 3 103 1 HOH HOH A . 
B 2 HOH 4 104 2 HOH HOH A . 
# 
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       ? ? ? ? ? ? ? ? ? ? ? REFMAC ? ? ? 5.8.0419                               1 
? 'data scaling'   ? ? ? ? ? ? ? ? ? ? ? XSCALE ? ? ? 'VERSION Jun 30, 2024  BUILT=20240723' 2 
? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? XDS    ? ? ? 'VERSION Jun 30, 2024  BUILT=20240723' 3 
? phasing          ? ? ? ? ? ? ? ? ? ? ? SHELXT ? ? ? 'VERSION 2018/2'                       4 
# 
_cell.angle_alpha                  91.193 
_cell.angle_alpha_esd              ? 
_cell.angle_beta                   90.619 
_cell.angle_beta_esd               ? 
_cell.angle_gamma                  98.086 
_cell.angle_gamma_esd              ? 
_cell.entry_id                     9N31 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     23.720 
_cell.length_a_esd                 ? 
_cell.length_b                     7.360 
_cell.length_b_esd                 ? 
_cell.length_c                     9.240 
_cell.length_c_esd                 ? 
_cell.volume                       ? 
_cell.volume_esd                   ? 
_cell.Z_PDB                        2 
_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             ? 
_cell.pdbx_esd_method              ? 
# 
_symmetry.entry_id                         9N31 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                2 
_symmetry.space_group_name_Hall            ? 
_symmetry.space_group_name_H-M             'P -1' 
_symmetry.pdbx_full_space_group_name_H-M   ? 
# 
_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                   9N31 
_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             1.43 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          14.08 
_exptl_crystal.description                  needle 
_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.pdbx_mosaic_method           ? 
_exptl_crystal.pdbx_mosaic_block_size       ? 
_exptl_crystal.pdbx_mosaic_block_size_esd   ? 
# 
_exptl_crystal_grow.apparatus       ? 
_exptl_crystal_grow.atmosphere      ? 
_exptl_crystal_grow.crystal_id      1 
_exptl_crystal_grow.details         ? 
_exptl_crystal_grow.method          'BATCH MODE' 
_exptl_crystal_grow.method_ref      ? 
_exptl_crystal_grow.pH              4 
_exptl_crystal_grow.pressure        ? 
_exptl_crystal_grow.pressure_esd    ? 
_exptl_crystal_grow.seeding         ? 
_exptl_crystal_grow.seeding_ref     ? 
_exptl_crystal_grow.temp_details    ? 
_exptl_crystal_grow.temp_esd        ? 
_exptl_crystal_grow.time            ? 
_exptl_crystal_grow.pdbx_details    '10% isopropanol in water' 
_exptl_crystal_grow.pdbx_pH_range   3-6 
_exptl_crystal_grow.temp            298 
# 
_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.pdbx_serial_crystal_experiment   N 
# 
_diffrn_detector.details                      ? 
_diffrn_detector.detector                     PIXEL 
_diffrn_detector.diffrn_id                    1 
_diffrn_detector.type                         'DECTRIS EIGER X 16M' 
_diffrn_detector.area_resol_mean              ? 
_diffrn_detector.dtime                        ? 
_diffrn_detector.pdbx_frames_total            ? 
_diffrn_detector.pdbx_collection_time_total   ? 
_diffrn_detector.pdbx_collection_date         2024-06-11 
_diffrn_detector.pdbx_frequency               ? 
_diffrn_detector.id                           ? 
_diffrn_detector.number_of_axes               ? 
# 
_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   0.979330 
_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                      SYNCHROTRON 
_diffrn_source.target                      ? 
_diffrn_source.type                        'NSLS-II BEAMLINE 17-ID-2' 
_diffrn_source.voltage                     ? 
_diffrn_source.take-off_angle              ? 
_diffrn_source.pdbx_wavelength_list        0.979330 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   17-ID-2 
_diffrn_source.pdbx_synchrotron_site       NSLS-II 
# 
_reflns.B_iso_Wilson_estimate                          ? 
_reflns.entry_id                                       9N31 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              1.1 
_reflns.d_resolution_low                               23.482 
_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                                     2243 
_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                           89.4 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                3.5 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          4.84 
_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                                0.2 
_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                                   0.98 
_reflns.pdbx_CC_star                                   ? 
_reflns.pdbx_R_split                                   ? 
_reflns.pdbx_Rmerge_I_obs                              0.169 
_reflns.pdbx_Rmerge_I_all                              ? 
_reflns.pdbx_Rsym_value                                ? 
_reflns.pdbx_CC_split_method                           ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_1                 ? 
_reflns.pdbx_aniso_diffraction_limit_2                 ? 
_reflns.pdbx_aniso_diffraction_limit_3                 ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_1               ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_2               ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_3               ? 
_reflns.pdbx_orthogonalization_convention              ? 
_reflns.pdbx_percent_possible_ellipsoidal              ? 
_reflns.pdbx_percent_possible_spherical                ? 
_reflns.pdbx_percent_possible_ellipsoidal_anomalous    ? 
_reflns.pdbx_percent_possible_spherical_anomalous      ? 
_reflns.pdbx_redundancy_anomalous                      ? 
_reflns.pdbx_CC_half_anomalous                         ? 
_reflns.pdbx_absDiff_over_sigma_anomalous              ? 
_reflns.pdbx_percent_possible_anomalous                ? 
_reflns.pdbx_observed_signal_threshold                 ? 
_reflns.pdbx_signal_type                               ? 
_reflns.pdbx_signal_details                            ? 
_reflns.pdbx_signal_software_id                        ? 
# 
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_obs 
_reflns_shell.Rmerge_F_all 
_reflns_shell.Rmerge_F_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_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_CC_star 
_reflns_shell.pdbx_R_split 
_reflns_shell.percent_possible_all 
_reflns_shell.Rmerge_I_all 
_reflns_shell.Rmerge_I_obs 
_reflns_shell.pdbx_Rsym_value 
_reflns_shell.pdbx_percent_possible_ellipsoidal 
_reflns_shell.pdbx_percent_possible_spherical 
_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous 
_reflns_shell.pdbx_percent_possible_spherical_anomalous 
_reflns_shell.pdbx_redundancy_anomalous 
_reflns_shell.pdbx_CC_half_anomalous 
_reflns_shell.pdbx_absDiff_over_sigma_anomalous 
_reflns_shell.pdbx_percent_possible_anomalous 
1.10 1.13   ? ? ? ? ? ? 94  ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.49  ? ? 1  1 0.843 ? ? ? ? 0.39  ? ? ? ? ? ? ? ? ? 
1.13 1.16   ? ? ? ? ? ? 159 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.492 ? ? 2  1 0.92  ? ? ? ? 0.381 ? ? ? ? ? ? ? ? ? 
1.16 1.2    ? ? ? ? ? ? 152 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.347 ? ? 3  1 0.93  ? ? ? ? 0.276 ? ? ? ? ? ? ? ? ? 
1.20 1.23   ? ? ? ? ? ? 156 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.692 ? ? 4  1 0.886 ? ? ? ? 0.592 ? ? ? ? ? ? ? ? ? 
1.23 1.27   ? ? ? ? ? ? 137 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.652 ? ? 5  1 0.894 ? ? ? ? 0.563 ? ? ? ? ? ? ? ? ? 
1.27 1.32   ? ? ? ? ? ? 156 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.454 ? ? 6  1 0.948 ? ? ? ? 0.389 ? ? ? ? ? ? ? ? ? 
1.32 1.37   ? ? ? ? ? ? 127 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.309 ? ? 7  1 0.951 ? ? ? ? 0.264 ? ? ? ? ? ? ? ? ? 
1.37 1.42   ? ? ? ? ? ? 155 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.492 ? ? 8  1 0.918 ? ? ? ? 0.421 ? ? ? ? ? ? ? ? ? 
1.42 1.49   ? ? ? ? ? ? 140 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.382 ? ? 9  1 0.913 ? ? ? ? 0.331 ? ? ? ? ? ? ? ? ? 
1.49 1.56   ? ? ? ? ? ? 117 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.346 ? ? 10 1 0.945 ? ? ? ? 0.299 ? ? ? ? ? ? ? ? ? 
1.56 1.64   ? ? ? ? ? ? 117 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.24  ? ? 11 1 0.973 ? ? ? ? 0.205 ? ? ? ? ? ? ? ? ? 
1.64 1.74   ? ? ? ? ? ? 120 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.24  ? ? 12 1 0.96  ? ? ? ? 0.204 ? ? ? ? ? ? ? ? ? 
1.74 1.86   ? ? ? ? ? ? 118 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.206 ? ? 13 1 0.94  ? ? ? ? 0.172 ? ? ? ? ? ? ? ? ? 
1.86 2.01   ? ? ? ? ? ? 96  ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.197 ? ? 14 1 0.983 ? ? ? ? 0.168 ? ? ? ? ? ? ? ? ? 
2.01 2.2    ? ? ? ? ? ? 90  ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.147 ? ? 15 1 0.98  ? ? ? ? 0.126 ? ? ? ? ? ? ? ? ? 
2.20 2.46   ? ? ? ? ? ? 96  ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.155 ? ? 16 1 0.987 ? ? ? ? 0.133 ? ? ? ? ? ? ? ? ? 
2.46 2.85   ? ? ? ? ? ? 69  ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.163 ? ? 17 1 0.954 ? ? ? ? 0.139 ? ? ? ? ? ? ? ? ? 
2.85 3.48   ? ? ? ? ? ? 67  ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.15  ? ? 18 1 0.981 ? ? ? ? 0.128 ? ? ? ? ? ? ? ? ? 
3.48 4.93   ? ? ? ? ? ? 49  ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.15  ? ? 19 1 0.979 ? ? ? ? 0.127 ? ? ? ? ? ? ? ? ? 
4.93 23.482 ? ? ? ? ? ? 28  ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.128 ? ? 20 1 0.999 ? ? ? ? 0.1   ? ? ? ? ? ? ? ? ? 
# 
_refine.aniso_B[1][1]                            -0.752 
_refine.aniso_B[1][2]                            0.498 
_refine.aniso_B[1][3]                            -0.029 
_refine.aniso_B[2][2]                            0.816 
_refine.aniso_B[2][3]                            0.428 
_refine.aniso_B[3][3]                            -0.259 
_refine.B_iso_max                                ? 
_refine.B_iso_mean                               7.325 
_refine.B_iso_min                                ? 
_refine.correlation_coeff_Fo_to_Fc               0.977 
_refine.correlation_coeff_Fo_to_Fc_free          0.968 
_refine.details                                  'Hydrogens have been added in their riding positions' 
_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                                 9N31 
_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                            1.102 
_refine.ls_d_res_low                             23.482 
_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                     2242 
_refine.ls_number_reflns_R_free                  225 
_refine.ls_number_reflns_R_work                  2017 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    89.394 
_refine.ls_percent_reflns_R_free                 10.036 
_refine.ls_R_factor_all                          0.160 
_refine.ls_R_factor_obs                          ? 
_refine.ls_R_factor_R_free                       0.1844 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.1571 
_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                    'MASK BULK SOLVENT' 
_refine.solvent_model_param_bsol                 ? 
_refine.solvent_model_param_ksol                 ? 
_refine.pdbx_R_complete                          ? 
_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                          ? 
_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       ? 
_refine.pdbx_R_Free_selection_details            ? 
_refine.pdbx_stereochem_target_val_spec_case     ? 
_refine.pdbx_overall_ESU_R                       0.030 
_refine.pdbx_overall_ESU_R_Free                  0.032 
_refine.pdbx_solvent_vdw_probe_radii             1.200 
_refine.pdbx_solvent_ion_probe_radii             0.800 
_refine.pdbx_solvent_shrinkage_radii             0.800 
_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                 ? 
_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                             0.815 
_refine.overall_SU_ML                            0.017 
_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        39 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         0 
_refine_hist.number_atoms_solvent             4 
_refine_hist.number_atoms_total               43 
_refine_hist.d_res_high                       1.102 
_refine_hist.d_res_low                        23.482 
# 
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' ? 0.011  0.011  38 ? r_bond_refined_d               ? ? 
'X-RAY DIFFRACTION' ? 0.001  0.016  43 ? r_bond_other_d                 ? ? 
'X-RAY DIFFRACTION' ? 1.403  1.675  51 ? r_angle_refined_deg            ? ? 
'X-RAY DIFFRACTION' ? 0.442  1.716  96 ? r_angle_other_deg              ? ? 
'X-RAY DIFFRACTION' ? 6.537  5.000  5  ? r_dihedral_angle_1_deg         ? ? 
'X-RAY DIFFRACTION' ? 3.398  10.000 5  ? r_dihedral_angle_3_deg         ? ? 
'X-RAY DIFFRACTION' ? 11.241 10.000 1  ? r_dihedral_angle_6_deg         ? ? 
'X-RAY DIFFRACTION' ? 0.048  0.200  7  ? r_chiral_restr                 ? ? 
'X-RAY DIFFRACTION' ? 0.010  0.020  45 ? r_gen_planes_refined           ? ? 
'X-RAY DIFFRACTION' ? 0.001  0.020  7  ? r_gen_planes_other             ? ? 
'X-RAY DIFFRACTION' ? 0.151  0.200  6  ? r_nbd_refined                  ? ? 
'X-RAY DIFFRACTION' ? 0.173  0.200  27 ? r_symmetry_nbd_other           ? ? 
'X-RAY DIFFRACTION' ? 0.148  0.200  20 ? r_nbtor_refined                ? ? 
'X-RAY DIFFRACTION' ? 0.093  0.200  24 ? r_symmetry_nbtor_other         ? ? 
'X-RAY DIFFRACTION' ? 0.026  0.200  2  ? r_xyhbond_nbd_refined          ? ? 
'X-RAY DIFFRACTION' ? 0.069  0.200  3  ? r_symmetry_nbd_refined         ? ? 
'X-RAY DIFFRACTION' ? 0.192  0.200  20 ? r_nbd_other                    ? ? 
'X-RAY DIFFRACTION' ? 0.079  0.200  6  ? r_symmetry_xyhbond_nbd_refined ? ? 
'X-RAY DIFFRACTION' ? 2.880  0.667  23 ? r_mcbond_it                    ? ? 
'X-RAY DIFFRACTION' ? 2.879  0.664  23 ? r_mcbond_other                 ? ? 
'X-RAY DIFFRACTION' ? 3.972  1.192  27 ? r_mcangle_it                   ? ? 
'X-RAY DIFFRACTION' ? 3.911  1.199  28 ? r_mcangle_other                ? ? 
'X-RAY DIFFRACTION' ? 3.789  0.853  15 ? r_scbond_it                    ? ? 
'X-RAY DIFFRACTION' ? 3.687  0.872  16 ? r_scbond_other                 ? ? 
'X-RAY DIFFRACTION' ? 5.132  1.548  24 ? r_scangle_it                   ? ? 
'X-RAY DIFFRACTION' ? 5.031  1.554  25 ? r_scangle_other                ? ? 
'X-RAY DIFFRACTION' ? 5.728  9.261  41 ? r_lrange_it                    ? ? 
'X-RAY DIFFRACTION' ? 5.762  7.751  40 ? r_lrange_other                 ? ? 
'X-RAY DIFFRACTION' ? 3.211  3.000  81 ? r_rigid_bond_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_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_R_complete 
_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 
_refine_ls_shell.R_factor_R_free 
'X-RAY DIFFRACTION' 1.102 1.232  719 . 56 502 77.6078 . 0.250 . . 0.246 . . . . . 0.222 . 5 . 0.935 0.936 0.280 
'X-RAY DIFFRACTION' 1.232 1.422  624 . 58 516 91.9872 . 0.165 . . 0.162 . . . . . 0.144 . 5 . 0.974 0.972 0.193 
'X-RAY DIFFRACTION' 1.422 1.739  528 . 49 444 93.3712 . 0.139 . . 0.139 . . . . . 0.125 . 5 . 0.981 0.986 0.144 
'X-RAY DIFFRACTION' 1.739 2.453  418 . 40 362 96.1722 . 0.134 . . 0.130 . . . . . 0.134 . 5 . 0.985 0.965 0.173 
'X-RAY DIFFRACTION' 2.453 23.482 219 . 22 193 98.1735 . 0.156 . . 0.154 . . . . . 0.188 . 5 . 0.983 0.983 0.170 
# 
_struct.entry_id                     9N31 
_struct.title                        'Racemic mixture of peptide QVGGVV forms rippled sheets' 
_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        9N31 
_struct_keywords.text            'rippled sheet, racemic mixture, PROTEIN FIBRIL' 
_struct_keywords.pdbx_keywords   'PROTEIN FIBRIL' 
# 
loop_
_struct_asym.id 
_struct_asym.pdbx_blank_PDB_chainid_flag 
_struct_asym.pdbx_modified 
_struct_asym.entity_id 
_struct_asym.details 
A N N 1 ? 
B N N 2 ? 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    PDB 
_struct_ref.db_code                    9N31 
_struct_ref.pdbx_db_accession          9N31 
_struct_ref.pdbx_db_isoform            ? 
_struct_ref.entity_id                  1 
_struct_ref.pdbx_seq_one_letter_code   ? 
_struct_ref.pdbx_align_begin           1 
# 
_struct_ref_seq.align_id                      1 
_struct_ref_seq.ref_id                        1 
_struct_ref_seq.pdbx_PDB_id_code              9N31 
_struct_ref_seq.pdbx_strand_id                A 
_struct_ref_seq.seq_align_beg                 1 
_struct_ref_seq.pdbx_seq_align_beg_ins_code   ? 
_struct_ref_seq.seq_align_end                 6 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             9N31 
_struct_ref_seq.db_align_beg                  1 
_struct_ref_seq.pdbx_db_align_beg_ins_code    ? 
_struct_ref_seq.db_align_end                  6 
_struct_ref_seq.pdbx_db_align_end_ins_code    ? 
_struct_ref_seq.pdbx_auth_seq_align_beg       1 
_struct_ref_seq.pdbx_auth_seq_align_end       6 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_defined_assembly 
_pdbx_struct_assembly.method_details       ? 
_pdbx_struct_assembly.oligomeric_details   hexameric 
_pdbx_struct_assembly.oligomeric_count     6 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1,2,3,4,5,6 
_pdbx_struct_assembly_gen.asym_id_list      A,B 
# 
_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                ? 
# 
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' 1_554 x,y,z-1        1.0000000000  0.0000000000 0.0000000000 0.0998232119  0.0000000000 
1.0000000000  0.0000000000 0.2084932197  0.0000000000 0.0000000000 1.0000000000  -9.2371080920 
3 'crystal symmetry operation' 1_556 x,y,z+1        1.0000000000  0.0000000000 0.0000000000 -0.0998232119 0.0000000000 
1.0000000000  0.0000000000 -0.2084932197 0.0000000000 0.0000000000 1.0000000000  9.2371080920  
4 'crystal symmetry operation' 2_665 -x+1,-y+1,-z   -1.0000000000 0.0000000000 0.0000000000 22.6847474098 0.0000000000 
-1.0000000000 0.0000000000 7.2868272982  0.0000000000 0.0000000000 -1.0000000000 0.0000000000  
5 'crystal symmetry operation' 2_664 -x+1,-y+1,-z-1 -1.0000000000 0.0000000000 0.0000000000 22.7845706217 0.0000000000 
-1.0000000000 0.0000000000 7.4953205179  0.0000000000 0.0000000000 -1.0000000000 -9.2371080920 
6 'crystal symmetry operation' 2_666 -x+1,-y+1,-z+1 -1.0000000000 0.0000000000 0.0000000000 22.5849241979 0.0000000000 
-1.0000000000 0.0000000000 7.0783340786  0.0000000000 0.0000000000 -1.0000000000 9.2371080920  
# 
_pdbx_entry_details.entry_id                   9N31 
_pdbx_entry_details.compound_details           ? 
_pdbx_entry_details.source_details             ? 
_pdbx_entry_details.nonpolymer_details         ? 
_pdbx_entry_details.sequence_details           ? 
_pdbx_entry_details.has_ligand_of_interest     ? 
_pdbx_entry_details.has_protein_modification   N 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_ordinal 
GLN N    N N N 1  
GLN CA   C N S 2  
GLN C    C N N 3  
GLN O    O N N 4  
GLN CB   C N N 5  
GLN CG   C N N 6  
GLN CD   C N N 7  
GLN OE1  O N N 8  
GLN NE2  N N N 9  
GLN OXT  O N N 10 
GLN H    H N N 11 
GLN H2   H N N 12 
GLN HA   H N N 13 
GLN HB2  H N N 14 
GLN HB3  H N N 15 
GLN HG2  H N N 16 
GLN HG3  H N N 17 
GLN HE21 H N N 18 
GLN HE22 H N N 19 
GLN HXT  H N N 20 
GLY N    N N N 21 
GLY CA   C N N 22 
GLY C    C N N 23 
GLY O    O N N 24 
GLY OXT  O N N 25 
GLY H    H N N 26 
GLY H2   H N N 27 
GLY HA2  H N N 28 
GLY HA3  H N N 29 
GLY HXT  H N N 30 
HOH O    O N N 31 
HOH H1   H N N 32 
HOH H2   H N N 33 
VAL N    N N N 34 
VAL CA   C N S 35 
VAL C    C N N 36 
VAL O    O N N 37 
VAL CB   C N N 38 
VAL CG1  C N N 39 
VAL CG2  C N N 40 
VAL OXT  O N N 41 
VAL H    H N N 42 
VAL H2   H N N 43 
VAL HA   H N N 44 
VAL HB   H N N 45 
VAL HG11 H N N 46 
VAL HG12 H N N 47 
VAL HG13 H N N 48 
VAL HG21 H N N 49 
VAL HG22 H N N 50 
VAL HG23 H N N 51 
VAL HXT  H N N 52 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
GLN N   CA   sing N N 1  
GLN N   H    sing N N 2  
GLN N   H2   sing N N 3  
GLN CA  C    sing N N 4  
GLN CA  CB   sing N N 5  
GLN CA  HA   sing N N 6  
GLN C   O    doub N N 7  
GLN C   OXT  sing N N 8  
GLN CB  CG   sing N N 9  
GLN CB  HB2  sing N N 10 
GLN CB  HB3  sing N N 11 
GLN CG  CD   sing N N 12 
GLN CG  HG2  sing N N 13 
GLN CG  HG3  sing N N 14 
GLN CD  OE1  doub N N 15 
GLN CD  NE2  sing N N 16 
GLN NE2 HE21 sing N N 17 
GLN NE2 HE22 sing N N 18 
GLN OXT HXT  sing N N 19 
GLY N   CA   sing N N 20 
GLY N   H    sing N N 21 
GLY N   H2   sing N N 22 
GLY CA  C    sing N N 23 
GLY CA  HA2  sing N N 24 
GLY CA  HA3  sing N N 25 
GLY C   O    doub N N 26 
GLY C   OXT  sing N N 27 
GLY OXT HXT  sing N N 28 
HOH O   H1   sing N N 29 
HOH O   H2   sing N N 30 
VAL N   CA   sing N N 31 
VAL N   H    sing N N 32 
VAL N   H2   sing N N 33 
VAL CA  C    sing N N 34 
VAL CA  CB   sing N N 35 
VAL CA  HA   sing N N 36 
VAL C   O    doub N N 37 
VAL C   OXT  sing N N 38 
VAL CB  CG1  sing N N 39 
VAL CB  CG2  sing N N 40 
VAL CB  HB   sing N N 41 
VAL CG1 HG11 sing N N 42 
VAL CG1 HG12 sing N N 43 
VAL CG1 HG13 sing N N 44 
VAL CG2 HG21 sing N N 45 
VAL CG2 HG22 sing N N 46 
VAL CG2 HG23 sing N N 47 
VAL OXT HXT  sing N N 48 
# 
loop_
_pdbx_audit_support.funding_organization 
_pdbx_audit_support.country 
_pdbx_audit_support.grant_number 
_pdbx_audit_support.ordinal 
'National Institutes of Health/National Institute on Aging (NIH/NIA)' 'United States' R01AG070895 1 
'National Institutes of Health/National Institute on Aging (NIH/NIA)' 'United States' R01AG048120 2 
'National Institutes of Health/National Institute on Aging (NIH/NIA)' 'United States' R01AG074954 3 
# 
_atom_sites.entry_id                    9N31 
_atom_sites.Cartn_transf_matrix[1][1]   ? 
_atom_sites.Cartn_transf_matrix[1][2]   ? 
_atom_sites.Cartn_transf_matrix[1][3]   ? 
_atom_sites.Cartn_transf_matrix[2][1]   ? 
_atom_sites.Cartn_transf_matrix[2][2]   ? 
_atom_sites.Cartn_transf_matrix[2][3]   ? 
_atom_sites.Cartn_transf_matrix[3][1]   ? 
_atom_sites.Cartn_transf_matrix[3][2]   ? 
_atom_sites.Cartn_transf_matrix[3][3]   ? 
_atom_sites.Cartn_transf_vector[1]      ? 
_atom_sites.Cartn_transf_vector[2]      ? 
_atom_sites.Cartn_transf_vector[3]      ? 
_atom_sites.Cartn_transform_axes        ? 
_atom_sites.fract_transf_matrix[1][1]   0.042159 
_atom_sites.fract_transf_matrix[1][2]   0.005990 
_atom_sites.fract_transf_matrix[1][3]   0.000591 
_atom_sites.fract_transf_matrix[2][1]   0.000000 
_atom_sites.fract_transf_matrix[2][2]   0.137234 
_atom_sites.fract_transf_matrix[2][3]   0.003098 
_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]   0.108259 
_atom_sites.fract_transf_vector[1]      0.00000 
_atom_sites.fract_transf_vector[2]      0.00000 
_atom_sites.fract_transf_vector[3]      0.00000 
_atom_sites.solution_primary            ? 
_atom_sites.solution_secondary          ? 
_atom_sites.solution_hydrogens          ? 
_atom_sites.special_details             ? 
# 
loop_
_atom_type.symbol 
_atom_type.pdbx_scat_Z 
_atom_type.pdbx_N_electrons 
_atom_type.scat_Cromer_Mann_a1 
_atom_type.scat_Cromer_Mann_b1 
_atom_type.scat_Cromer_Mann_a2 
_atom_type.scat_Cromer_Mann_b2 
_atom_type.scat_Cromer_Mann_a3 
_atom_type.scat_Cromer_Mann_b3 
_atom_type.scat_Cromer_Mann_a4 
_atom_type.scat_Cromer_Mann_b4 
C 6 6 2.3103  20.8439 1.0201 10.2075 1.5888 0.5687  0.8651 51.6512 
H 1 1 0.4930  10.5109 0.3229 26.1257 0.1402 3.1424  0.0408 57.7997 
N 7 7 12.2220 0.0057  3.1346 9.8933  2.0141 28.9975 1.1672 0.5826  
O 8 8 3.0487  13.2771 2.2870 5.7011  1.5464 0.3239  0.8671 32.9089 
# 
loop_
_atom_site.group_PDB 
_atom_site.id 
_atom_site.type_symbol 
_atom_site.label_atom_id 
_atom_site.label_alt_id 
_atom_site.label_comp_id 
_atom_site.label_asym_id 
_atom_site.label_entity_id 
_atom_site.label_seq_id 
_atom_site.pdbx_PDB_ins_code 
_atom_site.Cartn_x 
_atom_site.Cartn_y 
_atom_site.Cartn_z 
_atom_site.occupancy 
_atom_site.B_iso_or_equiv 
_atom_site.pdbx_formal_charge 
_atom_site.auth_seq_id 
_atom_site.auth_comp_id 
_atom_site.auth_asym_id 
_atom_site.auth_atom_id 
_atom_site.pdbx_PDB_model_num 
_atom_site.calc_flag 
ATOM   1  N N    . GLN A 1 1 ? 2.419  2.647  3.334  1.000 7.563  0 1   GLN A N    1 ? 
ATOM   2  C CA   . GLN A 1 1 ? 3.457  3.485  2.688  1.000 6.643  0 1   GLN A CA   1 ? 
ATOM   3  C C    . GLN A 1 1 ? 4.747  3.220  3.425  1.000 6.726  0 1   GLN A C    1 ? 
ATOM   4  O O    . GLN A 1 1 ? 4.755  3.148  4.639  1.000 8.768  0 1   GLN A O    1 ? 
ATOM   5  C CB   . GLN A 1 1 ? 3.028  4.939  2.756  1.000 7.192  0 1   GLN A CB   1 ? 
ATOM   6  C CG   . GLN A 1 1 ? 1.717  5.193  2.037  1.000 8.406  0 1   GLN A CG   1 ? 
ATOM   7  C CD   . GLN A 1 1 ? 1.257  6.609  2.136  1.000 8.890  0 1   GLN A CD   1 ? 
ATOM   8  O OE1  . GLN A 1 1 ? 2.022  7.497  2.490  1.000 9.489  0 1   GLN A OE1  1 ? 
ATOM   9  N NE2  . GLN A 1 1 ? 0.030  6.870  1.741  1.000 10.556 0 1   GLN A NE2  1 ? 
ATOM   10 H H1   . GLN A 1 1 ? 2.117  3.043  4.087  1.000 7.479  0 1   GLN A H1   1 c 
ATOM   11 H H2   . GLN A 1 1 ? 2.762  1.841  3.546  1.000 7.337  0 1   GLN A H2   1 c 
ATOM   12 H H3   . GLN A 1 1 ? 1.727  2.519  2.770  1.000 7.340  0 1   GLN A H3   1 c 
ATOM   13 H HA   . GLN A 1 1 ? 3.545  3.205  1.747  1.000 6.752  0 1   GLN A HA   1 c 
ATOM   14 H HB2  . GLN A 1 1 ? 2.937  5.202  3.696  1.000 7.247  0 1   GLN A HB2  1 c 
ATOM   15 H HB3  . GLN A 1 1 ? 3.727  5.494  2.354  1.000 7.206  0 1   GLN A HB3  1 c 
ATOM   16 H HG2  . GLN A 1 1 ? 1.818  4.959  1.089  1.000 8.284  0 1   GLN A HG2  1 c 
ATOM   17 H HG3  . GLN A 1 1 ? 1.022  4.615  2.415  1.000 8.268  0 1   GLN A HG3  1 c 
ATOM   18 H HE21 . GLN A 1 1 ? -0.283 6.504  0.996  1.000 10.047 0 1   GLN A HE21 1 c 
ATOM   19 H HE22 . GLN A 1 1 ? -0.483 7.412  2.221  1.000 10.054 0 1   GLN A HE22 1 c 
ATOM   20 N N    . VAL A 1 2 ? 5.846  3.130  2.670  1.000 5.875  0 2   VAL A N    1 ? 
ATOM   21 C CA   . VAL A 1 2 ? 7.146  2.715  3.194  1.000 6.227  0 2   VAL A CA   1 ? 
ATOM   22 C C    . VAL A 1 2 ? 8.198  3.745  2.803  1.000 5.621  0 2   VAL A C    1 ? 
ATOM   23 O O    . VAL A 1 2 ? 8.267  4.181  1.657  1.000 5.759  0 2   VAL A O    1 ? 
ATOM   24 C CB   . VAL A 1 2 ? 7.517  1.317  2.695  1.000 6.698  0 2   VAL A CB   1 ? 
ATOM   25 C CG1  . VAL A 1 2 ? 8.844  0.876  3.279  1.000 7.045  0 2   VAL A CG1  1 ? 
ATOM   26 C CG2  . VAL A 1 2 ? 6.461  0.289  3.032  1.000 7.538  0 2   VAL A CG2  1 ? 
ATOM   27 H H    . VAL A 1 2 ? 5.787  3.341  1.782  1.000 5.958  0 2   VAL A H    1 c 
ATOM   28 H HA   . VAL A 1 2 ? 7.086  2.686  4.164  1.000 6.131  0 2   VAL A HA   1 c 
ATOM   29 H HB   . VAL A 1 2 ? 7.607  1.366  1.714  1.000 6.769  0 2   VAL A HB   1 c 
ATOM   30 H HG11 . VAL A 1 2 ? 8.868  1.082  4.226  1.000 7.014  0 2   VAL A HG11 1 c 
ATOM   31 H HG12 . VAL A 1 2 ? 9.568  1.340  2.829  1.000 6.991  0 2   VAL A HG12 1 c 
ATOM   32 H HG13 . VAL A 1 2 ? 8.952  -0.083 3.155  1.000 6.906  0 2   VAL A HG13 1 c 
ATOM   33 H HG21 . VAL A 1 2 ? 6.786  -0.599 2.806  1.000 7.353  0 2   VAL A HG21 1 c 
ATOM   34 H HG22 . VAL A 1 2 ? 5.654  0.474  2.524  1.000 7.276  0 2   VAL A HG22 1 c 
ATOM   35 H HG23 . VAL A 1 2 ? 6.261  0.327  3.982  1.000 7.425  0 2   VAL A HG23 1 c 
ATOM   36 N N    . GLY A 1 3 ? 9.037  4.081  3.779  1.000 5.821  0 3   GLY A N    1 ? 
ATOM   37 C CA   . GLY A 1 3 ? 10.170 4.942  3.487  1.000 5.804  0 3   GLY A CA   1 ? 
ATOM   38 C C    . GLY A 1 3 ? 11.187 4.266  2.573  1.000 5.538  0 3   GLY A C    1 ? 
ATOM   39 O O    . GLY A 1 3 ? 11.389 3.067  2.617  1.000 6.121  0 3   GLY A O    1 ? 
ATOM   40 H H    . GLY A 1 3 ? 8.910  3.777  4.631  1.000 5.780  0 3   GLY A H    1 c 
ATOM   41 H HA2  . GLY A 1 3 ? 9.842  5.768  3.060  1.000 5.735  0 3   GLY A HA2  1 c 
ATOM   42 H HA3  . GLY A 1 3 ? 10.607 5.194  4.333  1.000 5.716  0 3   GLY A HA3  1 c 
ATOM   43 N N    . GLY A 1 4 ? 11.851 5.110  1.767  1.000 5.609  0 4   GLY A N    1 ? 
ATOM   44 C CA   . GLY A 1 4 ? 12.948 4.637  0.949  1.000 5.953  0 4   GLY A CA   1 ? 
ATOM   45 C C    . GLY A 1 4 ? 14.149 4.294  1.807  1.000 5.011  0 4   GLY A C    1 ? 
ATOM   46 O O    . GLY A 1 4 ? 14.149 4.479  3.030  1.000 5.965  0 4   GLY A O    1 ? 
ATOM   47 H H    . GLY A 1 4 ? 11.615 5.992  1.729  1.000 5.434  0 4   GLY A H    1 c 
ATOM   48 H HA2  . GLY A 1 4 ? 12.660 3.839  0.446  1.000 5.806  0 4   GLY A HA2  1 c 
ATOM   49 H HA3  . GLY A 1 4 ? 13.194 5.337  0.299  1.000 5.846  0 4   GLY A HA3  1 c 
ATOM   50 N N    . VAL A 1 5 ? 15.188 3.752  1.151  1.000 6.255  0 5   VAL A N    1 ? 
ATOM   51 C CA   . VAL A 1 5 ? 16.439 3.439  1.830  1.000 6.866  0 5   VAL A CA   1 ? 
ATOM   52 C C    . VAL A 1 5 ? 17.578 4.226  1.171  1.000 7.768  0 5   VAL A C    1 ? 
ATOM   53 O O    . VAL A 1 5 ? 17.559 4.552  -0.017 1.000 9.909  0 5   VAL A O    1 ? 
ATOM   54 C CB   . VAL A 1 5 ? 16.751 1.938  1.816  1.000 8.269  0 5   VAL A CB   1 ? 
ATOM   55 C CG1  . VAL A 1 5 ? 15.701 1.196  2.627  1.000 8.623  0 5   VAL A CG1  1 ? 
ATOM   56 C CG2  . VAL A 1 5 ? 16.916 1.421  0.386  1.000 9.587  0 5   VAL A CG2  1 ? 
ATOM   57 H H    . VAL A 1 5 ? 15.116 3.585  0.255  1.000 5.950  0 5   VAL A H    1 c 
ATOM   58 H HA   . VAL A 1 5 ? 16.361 3.727  2.754  1.000 7.053  0 5   VAL A HA   1 c 
ATOM   59 H HB   . VAL A 1 5 ? 17.616 1.820  2.275  1.000 8.096  0 5   VAL A HB   1 c 
ATOM   60 H HG11 . VAL A 1 5 ? 14.844 1.245  2.172  1.000 8.579  0 5   VAL A HG11 1 c 
ATOM   61 H HG12 . VAL A 1 5 ? 15.624 1.601  3.508  1.000 8.686  0 5   VAL A HG12 1 c 
ATOM   62 H HG13 . VAL A 1 5 ? 15.963 0.265  2.722  1.000 8.457  0 5   VAL A HG13 1 c 
ATOM   63 H HG21 . VAL A 1 5 ? 16.978 0.451  0.398  1.000 9.259  0 5   VAL A HG21 1 c 
ATOM   64 H HG22 . VAL A 1 5 ? 17.726 1.790  -0.004 1.000 9.326  0 5   VAL A HG22 1 c 
ATOM   65 H HG23 . VAL A 1 5 ? 16.150 1.687  -0.149 1.000 9.294  0 5   VAL A HG23 1 c 
ATOM   66 N N    . VAL A 1 6 ? 18.596 4.487  1.983  1.000 7.815  0 6   VAL A N    1 ? 
ATOM   67 C CA   . VAL A 1 6 ? 19.844 5.094  1.502  1.000 8.744  0 6   VAL A CA   1 ? 
ATOM   68 C C    . VAL A 1 6 ? 21.029 4.287  2.066  1.000 9.224  0 6   VAL A C    1 ? 
ATOM   69 O O    . VAL A 1 6 ? 20.918 3.749  3.204  1.000 9.606  0 6   VAL A O    1 ? 
ATOM   70 C CB   . VAL A 1 6 ? 20.027 6.601  1.792  1.000 9.854  0 6   VAL A CB   1 ? 
ATOM   71 C CG1  . VAL A 1 6 ? 18.891 7.377  1.189  1.000 12.405 0 6   VAL A CG1  1 ? 
ATOM   72 C CG2  . VAL A 1 6 ? 20.150 6.898  3.259  1.000 11.856 0 6   VAL A CG2  1 ? 
ATOM   73 O OXT  . VAL A 1 6 ? 22.116 4.364  1.400  1.000 9.224  0 6   VAL A OXT  1 ? 
ATOM   74 H H    . VAL A 1 6 ? 18.523 4.285  2.872  1.000 7.730  0 6   VAL A H    1 c 
ATOM   75 H HA   . VAL A 1 6 ? 19.861 4.986  0.532  1.000 8.759  0 6   VAL A HA   1 c 
ATOM   76 H HB   . VAL A 1 6 ? 20.861 6.885  1.349  1.000 10.338 0 6   VAL A HB   1 c 
ATOM   77 H HG11 . VAL A 1 6 ? 18.069 7.170  1.664  1.000 11.626 0 6   VAL A HG11 1 c 
ATOM   78 H HG12 . VAL A 1 6 ? 18.793 7.135  0.253  1.000 12.030 0 6   VAL A HG12 1 c 
ATOM   79 H HG13 . VAL A 1 6 ? 19.075 8.329  1.260  1.000 11.765 0 6   VAL A HG13 1 c 
ATOM   80 H HG21 . VAL A 1 6 ? 20.067 7.856  3.404  1.000 11.563 0 6   VAL A HG21 1 c 
ATOM   81 H HG22 . VAL A 1 6 ? 21.016 6.598  3.582  1.000 11.543 0 6   VAL A HG22 1 c 
ATOM   82 H HG23 . VAL A 1 6 ? 19.446 6.437  3.743  1.000 11.339 0 6   VAL A HG23 1 c 
HETATM 83 O O    . HOH B 2 . ? 9.009  6.654  0.504  1.000 8.949  0 101 HOH A O    1 ? 
HETATM 84 O O    . HOH B 2 . ? -0.398 2.819  4.172  0.500 13.957 0 102 HOH A O    1 ? 
HETATM 85 O O    . HOH B 2 . ? 11.102 7.957  1.639  1.000 7.632  0 103 HOH A O    1 ? 
HETATM 86 O O    . HOH B 2 . ? 0.276  2.336  1.228  1.000 9.668  0 104 HOH A 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    . GLN A 1 ? 0.08911009 0.07306617 0.12517230 -0.02311143 -0.00979646 -0.00329612 1   GLN A N    
2  C CA   . GLN A 1 ? 0.09531216 0.06680517 0.09028801 -0.01990305 -0.00426128 -0.00672851 1   GLN A CA   
3  C C    . GLN A 1 ? 0.08486726 0.08754278 0.08314320 -0.01378224 0.00134446  -0.02148172 1   GLN A C    
4  O O    . GLN A 1 ? 0.09464081 0.16010967 0.07838006 0.00330123  0.00538027  -0.01454807 1   GLN A O    
5  C CB   . GLN A 1 ? 0.09154494 0.06413039 0.11758582 -0.02283647 -0.00356202 -0.01329132 1   GLN A CB   
6  C CG   . GLN A 1 ? 0.10885121 0.06131423 0.14924130 -0.01990731 -0.01299754 -0.00787209 1   GLN A CG   
7  C CD   . GLN A 1 ? 0.10199775 0.06714928 0.16865049 -0.01555953 -0.01445339 -0.00511269 1   GLN A CD   
8  O OE1  . GLN A 1 ? 0.11141028 0.06984052 0.17927715 -0.01871703 -0.00006864 -0.03686471 1   GLN A OE1  
9  N NE2  . GLN A 1 ? 0.11003967 0.08929407 0.20174150 -0.00311061 -0.03118481 -0.02535802 1   GLN A NE2  
10 H H1   . GLN A 1 ? 0.09246009 0.07267720 0.11902507 -0.02333989 -0.01009577 -0.00154312 1   GLN A H1   
11 H H2   . GLN A 1 ? 0.09185607 0.07249403 0.11441080 -0.02270999 -0.00816432 -0.00418418 1   GLN A H2   
12 H H3   . GLN A 1 ? 0.09234715 0.07145673 0.11509185 -0.02226084 -0.00793000 -0.00381610 1   GLN A H3   
13 H HA   . GLN A 1 ? 0.09155847 0.07088876 0.09410122 -0.01964581 -0.00350349 -0.01151924 1   GLN A HA   
14 H HB2  . GLN A 1 ? 0.09537054 0.06415992 0.11583378 -0.02172965 -0.00543196 -0.01053768 1   GLN A HB2  
15 H HB3  . GLN A 1 ? 0.09432407 0.06346082 0.11601137 -0.02258773 -0.00479078 -0.01005253 1   GLN A HB3  
16 H HG2  . GLN A 1 ? 0.10296237 0.06376041 0.14802450 -0.01956396 -0.01145174 -0.00788204 1   GLN A HG2  
17 H HG3  . GLN A 1 ? 0.10416733 0.06472563 0.14525491 -0.01835269 -0.01184979 -0.00917213 1   GLN A HG3  
18 H HE21 . GLN A 1 ? 0.10770269 0.08213323 0.19190568 -0.00728989 -0.02490734 -0.01735198 1   GLN A HE21 
19 H HE22 . GLN A 1 ? 0.10815669 0.08258606 0.19125156 -0.00826094 -0.02606048 -0.01730445 1   GLN A HE22 
20 N N    . VAL A 2 ? 0.09178348 0.06590303 0.06555547 -0.01693549 0.00388922  -0.00964165 2   VAL A N    
21 C CA   . VAL A 2 ? 0.10118887 0.05361271 0.08177707 -0.01883458 -0.00471550 -0.00635784 2   VAL A CA   
22 C C    . VAL A 2 ? 0.08074502 0.05939967 0.07343257 -0.01088910 -0.00158016 -0.01122310 2   VAL A C    
23 O O    . VAL A 2 ? 0.09178842 0.05450373 0.07254109 -0.01574810 0.00289425  -0.01077443 2   VAL A O    
24 C CB   . VAL A 2 ? 0.09262021 0.05312042 0.10874802 -0.02150092 -0.00229691 -0.01533888 2   VAL A CB   
25 C CG1  . VAL A 2 ? 0.09225626 0.04953605 0.12589195 -0.01460947 0.00214354  -0.02523530 2   VAL A CG1  
26 C CG2  . VAL A 2 ? 0.09189398 0.06204081 0.13249384 -0.01395685 -0.00590448 -0.00262317 2   VAL A CG2  
27 H H    . VAL A 2 ? 0.09231742 0.06734675 0.06672299 -0.01657679 0.00090054  -0.00993873 2   VAL A H    
28 H HA   . VAL A 2 ? 0.09348637 0.05759051 0.08186858 -0.01722782 -0.00192050 -0.00965978 2   VAL A HA   
29 H HB   . VAL A 2 ? 0.09424242 0.05389551 0.10905633 -0.01845261 -0.00254594 -0.01312295 2   VAL A HB   
30 H HG11 . VAL A 2 ? 0.09272084 0.05050953 0.12325536 -0.01643955 0.00060481  -0.02139683 2   VAL A HG11 
31 H HG12 . VAL A 2 ? 0.09367064 0.05073273 0.12123985 -0.01571703 -0.00005966 -0.02243638 2   VAL A HG12 
32 H HG13 . VAL A 2 ? 0.09265173 0.04853556 0.12119417 -0.01621528 0.00054862  -0.02218374 2   VAL A HG13 
33 H HG21 . VAL A 2 ? 0.09250025 0.06138361 0.12549359 -0.01735486 -0.00525013 -0.00621589 2   VAL A HG21 
34 H HG22 . VAL A 2 ? 0.09198432 0.05948770 0.12497205 -0.01656067 -0.00523184 -0.00654458 2   VAL A HG22 
35 H HG23 . VAL A 2 ? 0.09243768 0.05947206 0.13021915 -0.01665583 -0.00615674 -0.00634825 2   VAL A HG23 
36 N N    . GLY A 3 ? 0.08352743 0.05917701 0.07848068 -0.02016306 -0.00319162 -0.00878641 3   GLY A N    
37 C CA   . GLY A 3 ? 0.08938901 0.05021489 0.08094027 -0.02378299 -0.00589028 -0.00843118 3   GLY A CA   
38 C C    . GLY A 3 ? 0.07998030 0.03494246 0.09550407 -0.02405471 -0.00674934 -0.01716773 3   GLY A C    
39 O O    . GLY A 3 ? 0.08965562 0.03813821 0.10477322 -0.01562685 0.00663093  -0.01382341 3   GLY A O    
40 H H    . GLY A 3 ? 0.08440211 0.05715857 0.07805746 -0.01867903 -0.00341740 -0.00934264 3   GLY A H    
41 H HA2  . GLY A 3 ? 0.08564213 0.04831875 0.08393364 -0.02271467 -0.00537992 -0.01066301 3   GLY A HA2  
42 H HA3  . GLY A 3 ? 0.08553400 0.04828428 0.08338024 -0.02301874 -0.00575303 -0.01078418 3   GLY A HA3  
43 N N    . GLY A 4 ? 0.08242639 0.03567317 0.09501161 -0.00576970 0.00023918  -0.01394278 4   GLY A N    
44 C CA   . GLY A 4 ? 0.08009126 0.06942028 0.07667711 -0.00941419 0.00007875  -0.01904251 4   GLY A CA   
45 C C    . GLY A 4 ? 0.07454516 0.04994980 0.06588280 -0.01972681 0.00433739  -0.01246348 4   GLY A C    
46 O O    . GLY A 4 ? 0.08290018 0.07477556 0.06897870 -0.01925122 0.00400141  -0.01528556 4   GLY A O    
47 H H    . GLY A 4 ? 0.08077861 0.03450719 0.09118600 -0.00906053 -0.00165534 -0.01539129 4   GLY A H    
48 H HA2  . GLY A 4 ? 0.07974130 0.06056571 0.08028051 -0.00956586 0.00182194  -0.01436821 4   GLY A HA2  
49 H HA3  . GLY A 4 ? 0.07968920 0.06084131 0.08158662 -0.00952394 0.00008071  -0.01931858 4   GLY A HA3  
50 N N    . VAL A 5 ? 0.08231425 0.08694141 0.06840777 -0.00398899 0.00135404  -0.01909934 5   VAL A N    
51 C CA   . VAL A 5 ? 0.09072067 0.09516557 0.07500300 -0.00053390 -0.00534683 -0.01129281 5   VAL A CA   
52 C C    . VAL A 5 ? 0.09018329 0.12401402 0.08094995 -0.01941631 0.00019258  -0.01122010 5   VAL A C    
53 O O    . VAL A 5 ? 0.09453553 0.19368927 0.08826311 -0.03916175 -0.00471187 -0.00426069 5   VAL A O    
54 C CB   . VAL A 5 ? 0.10643356 0.10644536 0.10129391 0.01996590  -0.01360938 -0.03292082 5   VAL A CB   
55 C CG1  . VAL A 5 ? 0.11702135 0.08572561 0.12490611 0.00781990  -0.01931016 -0.01928864 5   VAL A CG1  
56 C CG2  . VAL A 5 ? 0.12891559 0.11791331 0.11741875 0.03241283  -0.00346126 -0.04032470 5   VAL A CG2  
57 H H    . VAL A 5 ? 0.08162563 0.07644542 0.06801270 -0.00751884 0.00074385  -0.01613047 5   VAL A H    
58 H HA   . VAL A 5 ? 0.09078074 0.09923093 0.07796787 -0.00153443 -0.00408199 -0.01637837 5   VAL A HA   
59 H HB   . VAL A 5 ? 0.10538074 0.10164744 0.10058402 0.01529085  -0.01217936 -0.02660257 5   VAL A HB   
60 H HG11 . VAL A 5 ? 0.11536281 0.09144419 0.11916427 0.01146863  -0.01652325 -0.02267643 5   VAL A HG11 
61 H HG12 . VAL A 5 ? 0.11394295 0.09253841 0.12353224 0.01136173  -0.01776523 -0.02038987 5   VAL A HG12 
62 H HG13 . VAL A 5 ? 0.11383136 0.08846802 0.11901653 0.01247948  -0.01751002 -0.02234638 5   VAL A HG13 
63 H HG21 . VAL A 5 ? 0.12278394 0.11691873 0.11210212 0.02800911  -0.00640843 -0.03833891 5   VAL A HG21 
64 H HG22 . VAL A 5 ? 0.12614098 0.11544143 0.11275285 0.02955709  -0.00809013 -0.03896481 5   VAL A HG22 
65 H HG23 . VAL A 5 ? 0.12572490 0.11435363 0.11303858 0.02624177  -0.00359387 -0.03889035 5   VAL A HG23 
66 N N    . VAL A 6 ? 0.08869791 0.13731962 0.07090471 -0.00602845 0.00158853  -0.00825987 6   VAL A N    
67 C CA   . VAL A 6 ? 0.09840739 0.12547146 0.10835641 -0.01725875 0.00711246  -0.01652133 6   VAL A CA   
68 C C    . VAL A 6 ? 0.09808061 0.12899232 0.12338427 -0.00982022 0.01187175  -0.00759043 6   VAL A C    
69 O O    . VAL A 6 ? 0.09849478 0.13223031 0.13425435 -0.01583576 0.01047096  -0.00758773 6   VAL A O    
70 C CB   . VAL A 6 ? 0.12112428 0.10409488 0.14919193 0.01327997  0.00339573  -0.01274019 6   VAL A CB   
71 C CG1  . VAL A 6 ? 0.12480125 0.13152309 0.21502542 0.00396730  0.00659261  0.02120021  6   VAL A CG1  
72 C CG2  . VAL A 6 ? 0.16130784 0.14348939 0.14565793 -0.00014168 0.01161454  -0.00037972 6   VAL A CG2  
73 O OXT  . VAL A 6 ? 0.10424478 0.12026998 0.12594712 -0.00077859 0.01646437  -0.01360477 6   VAL A OXT  
74 H H    . VAL A 6 ? 0.09097019 0.13035813 0.07238597 -0.01158328 0.00300087  -0.00876905 6   VAL A H    
75 H HA   . VAL A 6 ? 0.09916322 0.12619400 0.10744361 -0.00870843 0.00602924  -0.01246874 6   VAL A HA   
76 H HB   . VAL A 6 ? 0.12615895 0.11926606 0.14736822 0.00462175  0.00350987  -0.00706912 6   VAL A HB   
77 H HG11 . VAL A 6 ? 0.12501550 0.12290951 0.19381851 0.00816637  0.00510101  0.01054905  6   VAL A HG11 
78 H HG12 . VAL A 6 ? 0.12398814 0.12382190 0.20929037 0.00830710  0.00754720  0.01500070  6   VAL A HG12 
79 H HG13 . VAL A 6 ? 0.12406906 0.12967589 0.19327153 0.00920643  0.00590945  0.01124630  6   VAL A HG13 
80 H HG21 . VAL A 6 ? 0.14899901 0.14231698 0.14802355 0.00259441  0.00933599  -0.00289343 6   VAL A HG21 
81 H HG22 . VAL A 6 ? 0.15684727 0.13321064 0.14854044 0.00058643  0.01254332  -0.00560720 6   VAL A HG22 
82 H HG23 . VAL A 6 ? 0.15007487 0.13268381 0.14805567 0.00418742  0.00873852  -0.00502816 6   VAL A HG23 
83 O O    . HOH B . ? 0.13383327 0.07938203 0.12682319 -0.02697458 0.00484953  -0.01792154 101 HOH A O    
84 O O    . HOH B . ? 0.12798589 0.26423213 0.13808122 0.01652744  0.00052451  -0.02315761 102 HOH A O    
85 O O    . HOH B . ? 0.11172321 0.03698815 0.14127330 -0.01507322 -0.00905847 -0.02428635 103 HOH A O    
86 O O    . HOH B . ? 0.10356574 0.08666158 0.17711383 -0.01642424 -0.00876025 -0.00071264 104 HOH A O    
# 
