data_9DYX
# 
_entry.id   9DYX 
# 
_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   9DYX         pdb_00009dyx 10.2210/pdb9dyx/pdb 
WWPDB D_1000289108 ?            ?                   
# 
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                        9DYX 
_pdbx_database_status.recvd_initial_deposition_date   2024-10-15 
_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_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 'VVGGVV-amidated racemic mixture' 526.650 1 ? ? ? ? 
2 non-polymer syn 'pentafluoropropanoic acid'       164.031 1 ? ? ? ? 
# 
_entity_poly.entity_id                      1 
_entity_poly.type                           'polypeptide(L)' 
_entity_poly.nstd_linkage                   no 
_entity_poly.nstd_monomer                   yes 
_entity_poly.pdbx_seq_one_letter_code       'VVGGVV(NH2)' 
_entity_poly.pdbx_seq_one_letter_code_can   VVGGVVX 
_entity_poly.pdbx_strand_id                 A 
_entity_poly.pdbx_target_identifier         ? 
# 
_pdbx_entity_nonpoly.entity_id   2 
_pdbx_entity_nonpoly.name        'pentafluoropropanoic acid' 
_pdbx_entity_nonpoly.comp_id     YWK 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1 VAL n 
1 2 VAL n 
1 3 GLY n 
1 4 GLY n 
1 5 VAL n 
1 6 VAL n 
1 7 NH2 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       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                ? 
# 
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  
NH2 non-polymer         . 'AMINO GROUP'               ? 'H2 N'        16.023  
VAL 'L-peptide linking' y VALINE                      ? 'C5 H11 N O2' 117.146 
YWK non-polymer         . 'pentafluoropropanoic acid' ? 'C3 H F5 O2'  164.031 
# 
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 VAL 1 1 1 VAL VAL 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 VLM A . n 
A 1 7 NH2 7 7 6 NH2 VLM A . n 
# 
_pdbx_nonpoly_scheme.asym_id         B 
_pdbx_nonpoly_scheme.entity_id       2 
_pdbx_nonpoly_scheme.mon_id          YWK 
_pdbx_nonpoly_scheme.ndb_seq_num     1 
_pdbx_nonpoly_scheme.pdb_seq_num     101 
_pdbx_nonpoly_scheme.auth_seq_num    101 
_pdbx_nonpoly_scheme.pdb_mon_id      YWK 
_pdbx_nonpoly_scheme.auth_mon_id     YWK 
_pdbx_nonpoly_scheme.pdb_strand_id   A 
_pdbx_nonpoly_scheme.pdb_ins_code    . 
# 
loop_
_software.citation_id 
_software.classification 
_software.compiler_name 
_software.compiler_version 
_software.contact_author 
_software.contact_author_email 
_software.date 
_software.description 
_software.dependencies 
_software.hardware 
_software.language 
_software.location 
_software.mods 
_software.name 
_software.os 
_software.os_version 
_software.type 
_software.version 
_software.pdbx_ordinal 
? refinement       ? ? ? ? ? ? ? ? ? ? ? PHENIX ? ? ? 1.21_5207 1 
? 'data scaling'   ? ? ? ? ? ? ? ? ? ? ? XSCALE ? ? ? 20230630  2 
? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? XDS    ? ? ? 20230630  3 
? phasing          ? ? ? ? ? ? ? ? ? ? ? SHELXD ? ? ? 2013/2    4 
# 
_cell.angle_alpha                  76.000 
_cell.angle_alpha_esd              ? 
_cell.angle_beta                   89.290 
_cell.angle_beta_esd               ? 
_cell.angle_gamma                  88.490 
_cell.angle_gamma_esd              ? 
_cell.entry_id                     9DYX 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     12.290 
_cell.length_a_esd                 ? 
_cell.length_b                     12.460 
_cell.length_b_esd                 ? 
_cell.length_c                     11.780 
_cell.length_c_esd                 ? 
_cell.volume                       1749.686 
_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                         9DYX 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                2 
_symmetry.space_group_name_Hall            '-P 1' 
_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                   9DYX 
_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             1.66 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          25.81 
_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.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              ? 
_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    'hexafluoroisopropanol and water' 
_exptl_crystal_grow.pdbx_pH_range   3-4 
_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         2024-03-03 
_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                          46.91 
_reflns.entry_id                                       9DYX 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              1.1 
_reflns.d_resolution_low                               12.29 
_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                                     2331 
_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                           84.7 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                1.6 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          3.82 
_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                                0.113 
_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                                   0.992 
_reflns.pdbx_CC_star                                   ? 
_reflns.pdbx_R_split                                   ? 
_reflns.pdbx_Rmerge_I_obs                              0.08 
_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  ? ? ? ? ? ? 102 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.604 ? ? 1  1 0.764 ? ? ? ? 0.427 ? ? ? ? ? ? ? ? ? 
1.13 1.16  ? ? ? ? ? ? 117 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.228 ? ? 2  1 0.989 ? ? ? ? 0.161 ? ? ? ? ? ? ? ? ? 
1.16 1.19  ? ? ? ? ? ? 162 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.413 ? ? 3  1 0.927 ? ? ? ? 0.292 ? ? ? ? ? ? ? ? ? 
1.19 1.23  ? ? ? ? ? ? 165 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.311 ? ? 4  1 0.944 ? ? ? ? 0.22  ? ? ? ? ? ? ? ? ? 
1.23 1.27  ? ? ? ? ? ? 150 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.289 ? ? 5  1 0.955 ? ? ? ? 0.205 ? ? ? ? ? ? ? ? ? 
1.27 1.32  ? ? ? ? ? ? 158 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.257 ? ? 6  1 0.959 ? ? ? ? 0.182 ? ? ? ? ? ? ? ? ? 
1.32 1.37  ? ? ? ? ? ? 164 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.255 ? ? 7  1 0.956 ? ? ? ? 0.181 ? ? ? ? ? ? ? ? ? 
1.37 1.42  ? ? ? ? ? ? 138 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.187 ? ? 8  1 0.981 ? ? ? ? 0.133 ? ? ? ? ? ? ? ? ? 
1.42 1.49  ? ? ? ? ? ? 143 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.226 ? ? 9  1 0.945 ? ? ? ? 0.16  ? ? ? ? ? ? ? ? ? 
1.49 1.56  ? ? ? ? ? ? 143 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.124 ? ? 10 1 0.992 ? ? ? ? 0.088 ? ? ? ? ? ? ? ? ? 
1.56 1.64  ? ? ? ? ? ? 119 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.201 ? ? 11 1 0.959 ? ? ? ? 0.142 ? ? ? ? ? ? ? ? ? 
1.64 1.74  ? ? ? ? ? ? 135 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.105 ? ? 12 1 0.98  ? ? ? ? 0.074 ? ? ? ? ? ? ? ? ? 
1.74 1.86  ? ? ? ? ? ? 102 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.133 ? ? 13 1 0.977 ? ? ? ? 0.094 ? ? ? ? ? ? ? ? ? 
1.86 2.01  ? ? ? ? ? ? 102 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.1   ? ? 14 1 0.992 ? ? ? ? 0.071 ? ? ? ? ? ? ? ? ? 
2.01 2.2   ? ? ? ? ? ? 102 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.14  ? ? 15 1 0.953 ? ? ? ? 0.099 ? ? ? ? ? ? ? ? ? 
2.20 2.46  ? ? ? ? ? ? 108 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.135 ? ? 16 1 0.956 ? ? ? ? 0.095 ? ? ? ? ? ? ? ? ? 
2.46 2.84  ? ? ? ? ? ? 69  ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.134 ? ? 17 1 0.982 ? ? ? ? 0.095 ? ? ? ? ? ? ? ? ? 
2.84 3.48  ? ? ? ? ? ? 69  ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.14  ? ? 18 1 0.9   ? ? ? ? 0.099 ? ? ? ? ? ? ? ? ? 
3.48 4.93  ? ? ? ? ? ? 53  ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.093 ? ? 19 1 0.993 ? ? ? ? 0.066 ? ? ? ? ? ? ? ? ? 
4.93 12.29 ? ? ? ? ? ? 30  ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.047 ? ? 20 1 0.998 ? ? ? ? 0.033 ? ? ? ? ? ? ? ? ? 
# 
_refine.aniso_B[1][1]                            ? 
_refine.aniso_B[1][2]                            ? 
_refine.aniso_B[1][3]                            ? 
_refine.aniso_B[2][2]                            ? 
_refine.aniso_B[2][3]                            ? 
_refine.aniso_B[3][3]                            ? 
_refine.B_iso_max                                ? 
_refine.B_iso_mean                               12.06 
_refine.B_iso_min                                ? 
_refine.correlation_coeff_Fo_to_Fc               ? 
_refine.correlation_coeff_Fo_to_Fc_free          ? 
_refine.details                                  ? 
_refine.diff_density_max                         ? 
_refine.diff_density_max_esd                     ? 
_refine.diff_density_min                         ? 
_refine.diff_density_min_esd                     ? 
_refine.diff_density_rms                         ? 
_refine.diff_density_rms_esd                     ? 
_refine.entry_id                                 9DYX 
_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                            1.10 
_refine.ls_d_res_low                             12.29 
_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                     2322 
_refine.ls_number_reflns_R_free                  232 
_refine.ls_number_reflns_R_work                  2090 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    84.53 
_refine.ls_percent_reflns_R_free                 9.99 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.1788 
_refine.ls_R_factor_R_free                       0.1775 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.1789 
_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.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                          1.35 
_refine.pdbx_ls_sigma_Fsqd                       ? 
_refine.pdbx_data_cutoff_high_absF               ? 
_refine.pdbx_data_cutoff_high_rms_absF           ? 
_refine.pdbx_data_cutoff_low_absF                ? 
_refine.pdbx_isotropic_thermal_model             ? 
_refine.pdbx_ls_cross_valid_method               'FREE R-VALUE' 
_refine.pdbx_method_to_determine_struct          'AB INITIO PHASING' 
_refine.pdbx_starting_model                      ? 
_refine.pdbx_stereochemistry_target_values       'GeoStd + Monomer Library + CDL v1.2' 
_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             1.1000 
_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                 18.4667 
_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                            0.0639 
_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.details                          ? 
_refine_hist.d_res_high                       1.10 
_refine_hist.d_res_low                        12.29 
_refine_hist.number_atoms_solvent             0 
_refine_hist.number_atoms_total               47 
_refine_hist.number_reflns_all                ? 
_refine_hist.number_reflns_obs                ? 
_refine_hist.number_reflns_R_free             ? 
_refine_hist.number_reflns_R_work             ? 
_refine_hist.R_factor_all                     ? 
_refine_hist.R_factor_obs                     ? 
_refine_hist.R_factor_R_free                  ? 
_refine_hist.R_factor_R_work                  ? 
_refine_hist.pdbx_number_residues_total       ? 
_refine_hist.pdbx_B_iso_mean_ligand           ? 
_refine_hist.pdbx_B_iso_mean_solvent          ? 
_refine_hist.pdbx_number_atoms_protein        29 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         18 
_refine_hist.pdbx_number_atoms_lipid          ? 
_refine_hist.pdbx_number_atoms_carb           ? 
_refine_hist.pdbx_pseudo_atom_details         ? 
# 
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' ? 0.0122  ? 44 ? f_bond_d           ? ? 
'X-RAY DIFFRACTION' ? 1.9336  ? 61 ? f_angle_d          ? ? 
'X-RAY DIFFRACTION' ? 0.1022  ? 7  ? f_chiral_restr     ? ? 
'X-RAY DIFFRACTION' ? 0.0030  ? 6  ? f_plane_restr      ? ? 
'X-RAY DIFFRACTION' ? 17.0351 ? 9  ? f_dihedral_angle_d ? ? 
# 
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' 1.10 1.39  . . 106 958  77.33 . . . . 0.2731 . . . . . . . . . . . 0.2683 
'X-RAY DIFFRACTION' 1.39 12.29 . . 126 1132 91.76 . . . . 0.1592 . . . . . . . . . . . 0.1595 
# 
_struct.entry_id                     9DYX 
_struct.title                        'racemic mixture of peptide VVGGVV 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        9DYX 
_struct_keywords.text            'rippled beta 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                    9DYX 
_struct_ref.pdbx_db_accession          9DYX 
_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              9DYX 
_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                 7 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             9DYX 
_struct_ref_seq.db_align_beg                  1 
_struct_ref_seq.pdbx_db_align_beg_ins_code    ? 
_struct_ref_seq.db_align_end                  7 
_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       7 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_defined_assembly 
_pdbx_struct_assembly.method_details       ? 
_pdbx_struct_assembly.oligomeric_details   tetrameric 
_pdbx_struct_assembly.oligomeric_count     4 
# 
loop_
_pdbx_struct_assembly_gen.assembly_id 
_pdbx_struct_assembly_gen.oper_expression 
_pdbx_struct_assembly_gen.asym_id_list 
1 1 A,B 
1 2 A,B 
1 3 A,B 
1 4 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_545 x,y-1,z 1.0000000000 0.0000000000 0.0000000000 -0.3283387060 0.0000000000 1.0000000000 
0.0000000000 -12.4556731530 0.0000000000 0.0000000000 1.0000000000 0.0000000000 
3 'crystal symmetry operation' 1_565 x,y+1,z 1.0000000000 0.0000000000 0.0000000000 0.3283387060  0.0000000000 1.0000000000 
0.0000000000 12.4556731530  0.0000000000 0.0000000000 1.0000000000 0.0000000000 
4 'crystal symmetry operation' 1_535 x,y-2,z 1.0000000000 0.0000000000 0.0000000000 -0.6566774120 0.0000000000 1.0000000000 
0.0000000000 -24.9113463060 0.0000000000 0.0000000000 1.0000000000 0.0000000000 
# 
_struct_conn.id                            covale1 
_struct_conn.conn_type_id                  covale 
_struct_conn.pdbx_leaving_atom_flag        both 
_struct_conn.pdbx_PDB_id                   ? 
_struct_conn.ptnr1_label_asym_id           A 
_struct_conn.ptnr1_label_comp_id           VAL 
_struct_conn.ptnr1_label_seq_id            6 
_struct_conn.ptnr1_label_atom_id           C 
_struct_conn.pdbx_ptnr1_label_alt_id       ? 
_struct_conn.pdbx_ptnr1_PDB_ins_code       ? 
_struct_conn.pdbx_ptnr1_standard_comp_id   ? 
_struct_conn.ptnr1_symmetry                1_555 
_struct_conn.ptnr2_label_asym_id           A 
_struct_conn.ptnr2_label_comp_id           NH2 
_struct_conn.ptnr2_label_seq_id            7 
_struct_conn.ptnr2_label_atom_id           N 
_struct_conn.pdbx_ptnr2_label_alt_id       ? 
_struct_conn.pdbx_ptnr2_PDB_ins_code       ? 
_struct_conn.ptnr1_auth_asym_id            A 
_struct_conn.ptnr1_auth_comp_id            VAL 
_struct_conn.ptnr1_auth_seq_id             6 
_struct_conn.ptnr2_auth_asym_id            A 
_struct_conn.ptnr2_auth_comp_id            NH2 
_struct_conn.ptnr2_auth_seq_id             7 
_struct_conn.ptnr2_symmetry                1_555 
_struct_conn.pdbx_ptnr3_label_atom_id      ? 
_struct_conn.pdbx_ptnr3_label_seq_id       ? 
_struct_conn.pdbx_ptnr3_label_comp_id      ? 
_struct_conn.pdbx_ptnr3_label_asym_id      ? 
_struct_conn.pdbx_ptnr3_label_alt_id       ? 
_struct_conn.pdbx_ptnr3_PDB_ins_code       ? 
_struct_conn.details                       ? 
_struct_conn.pdbx_dist_value               1.327 
_struct_conn.pdbx_value_order              ? 
_struct_conn.pdbx_role                     ? 
# 
_struct_conn_type.id          covale 
_struct_conn_type.criteria    ? 
_struct_conn_type.reference   ? 
# 
_pdbx_modification_feature.ordinal                            1 
_pdbx_modification_feature.label_comp_id                      NH2 
_pdbx_modification_feature.label_asym_id                      A 
_pdbx_modification_feature.label_seq_id                       7 
_pdbx_modification_feature.label_alt_id                       ? 
_pdbx_modification_feature.modified_residue_label_comp_id     VAL 
_pdbx_modification_feature.modified_residue_label_asym_id     A 
_pdbx_modification_feature.modified_residue_label_seq_id      6 
_pdbx_modification_feature.modified_residue_label_alt_id      ? 
_pdbx_modification_feature.auth_comp_id                       NH2 
_pdbx_modification_feature.auth_asym_id                       A 
_pdbx_modification_feature.auth_seq_id                        7 
_pdbx_modification_feature.PDB_ins_code                       ? 
_pdbx_modification_feature.symmetry                           1_555 
_pdbx_modification_feature.modified_residue_auth_comp_id      VAL 
_pdbx_modification_feature.modified_residue_auth_asym_id      A 
_pdbx_modification_feature.modified_residue_auth_seq_id       6 
_pdbx_modification_feature.modified_residue_PDB_ins_code      ? 
_pdbx_modification_feature.modified_residue_symmetry          1_555 
_pdbx_modification_feature.comp_id_linking_atom               . 
_pdbx_modification_feature.modified_residue_id_linking_atom   . 
_pdbx_modification_feature.modified_residue_id                VAL 
_pdbx_modification_feature.ref_pcm_id                         2 
_pdbx_modification_feature.ref_comp_id                        NH2 
_pdbx_modification_feature.type                               None 
_pdbx_modification_feature.category                           'Terminal amidation' 
# 
_pdbx_entry_details.entry_id                   9DYX 
_pdbx_entry_details.nonpolymer_details         ? 
_pdbx_entry_details.sequence_details           ? 
_pdbx_entry_details.compound_details           ? 
_pdbx_entry_details.source_details             ? 
_pdbx_entry_details.has_ligand_of_interest     N 
_pdbx_entry_details.has_protein_modification   Y 
# 
loop_
_space_group_symop.id 
_space_group_symop.operation_xyz 
1 x,y,z    
2 -x,-y,-z 
# 
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 
GLY N    N N N 1  
GLY CA   C N N 2  
GLY C    C N N 3  
GLY O    O N N 4  
GLY OXT  O N N 5  
GLY H    H N N 6  
GLY H2   H N N 7  
GLY HA2  H N N 8  
GLY HA3  H N N 9  
GLY HXT  H N N 10 
NH2 N    N N N 11 
NH2 HN1  H N N 12 
NH2 HN2  H N N 13 
VAL N    N N N 14 
VAL CA   C N S 15 
VAL C    C N N 16 
VAL O    O N N 17 
VAL CB   C N N 18 
VAL CG1  C N N 19 
VAL CG2  C N N 20 
VAL OXT  O N N 21 
VAL H    H N N 22 
VAL H2   H N N 23 
VAL HA   H N N 24 
VAL HB   H N N 25 
VAL HG11 H N N 26 
VAL HG12 H N N 27 
VAL HG13 H N N 28 
VAL HG21 H N N 29 
VAL HG22 H N N 30 
VAL HG23 H N N 31 
VAL HXT  H N N 32 
YWK C01  C N N 33 
YWK C02  C N N 34 
YWK C03  C N N 35 
YWK F01  F N N 36 
YWK F02  F N N 37 
YWK F03  F N N 38 
YWK F04  F N N 39 
YWK F05  F N N 40 
YWK O01  O N N 41 
YWK O02  O N N 42 
YWK H1   H N N 43 
# 
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 
GLY N   CA   sing N N 1  
GLY N   H    sing N N 2  
GLY N   H2   sing N N 3  
GLY CA  C    sing N N 4  
GLY CA  HA2  sing N N 5  
GLY CA  HA3  sing N N 6  
GLY C   O    doub N N 7  
GLY C   OXT  sing N N 8  
GLY OXT HXT  sing N N 9  
NH2 N   HN1  sing N N 10 
NH2 N   HN2  sing N N 11 
VAL N   CA   sing N N 12 
VAL N   H    sing N N 13 
VAL N   H2   sing N N 14 
VAL CA  C    sing N N 15 
VAL CA  CB   sing N N 16 
VAL CA  HA   sing N N 17 
VAL C   O    doub N N 18 
VAL C   OXT  sing N N 19 
VAL CB  CG1  sing N N 20 
VAL CB  CG2  sing N N 21 
VAL CB  HB   sing N N 22 
VAL CG1 HG11 sing N N 23 
VAL CG1 HG12 sing N N 24 
VAL CG1 HG13 sing N N 25 
VAL CG2 HG21 sing N N 26 
VAL CG2 HG22 sing N N 27 
VAL CG2 HG23 sing N N 28 
VAL OXT HXT  sing N N 29 
YWK F04 C02  sing N N 30 
YWK F02 C01  sing N N 31 
YWK F03 C02  sing N N 32 
YWK C02 C01  sing N N 33 
YWK C02 F05  sing N N 34 
YWK F01 C01  sing N N 35 
YWK C01 C03  sing N N 36 
YWK C03 O02  doub N N 37 
YWK C03 O01  sing N N 38 
YWK O01 H1   sing N N 39 
# 
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 
# 
_space_group.name_H-M_alt     'P -1' 
_space_group.name_Hall        '-P 1' 
_space_group.IT_number        2 
_space_group.crystal_system   triclinic 
_space_group.id               1 
# 
_atom_sites.entry_id                    9DYX 
_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]   0.081367 
_atom_sites.fract_transf_matrix[1][2]   -0.002145 
_atom_sites.fract_transf_matrix[1][3]   -0.000505 
_atom_sites.fract_transf_matrix[2][1]   0.000000 
_atom_sites.fract_transf_matrix[2][2]   0.080285 
_atom_sites.fract_transf_matrix[2][3]   -0.019998 
_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]   0.087490 
_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.scat_dispersion_real 
_atom_type.scat_dispersion_imag 
_atom_type.scat_Cromer_Mann_a1 
_atom_type.scat_Cromer_Mann_a2 
_atom_type.scat_Cromer_Mann_a3 
_atom_type.scat_Cromer_Mann_a4 
_atom_type.scat_Cromer_Mann_b1 
_atom_type.scat_Cromer_Mann_b2 
_atom_type.scat_Cromer_Mann_b3 
_atom_type.scat_Cromer_Mann_b4 
_atom_type.scat_Cromer_Mann_c 
_atom_type.scat_source 
_atom_type.scat_dispersion_source 
C   ? ? 3.54356 2.42580 ?       ? 25.62398 1.50364  ?       ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
F   ? ? 4.90428 4.07044 ?       ? 12.99538 1.63651  ?       ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
H   ? ? 0.51345 0.48472 ?       ? 24.73122 6.32584  ?       ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
N   ? ? 4.01032 2.96436 ?       ? 19.97189 1.75589  ?       ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
O   ? ? 4.49882 3.47563 ?       ? 15.80542 1.70748  ?       ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
O1- ? ? 4.31557 2.79156 1.86576 ? 8.03600  32.36470 0.29580 ? 0.0 
;3-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
# 
loop_
_atom_site.group_PDB 
_atom_site.id 
_atom_site.type_symbol 
_atom_site.label_atom_id 
_atom_site.label_alt_id 
_atom_site.label_comp_id 
_atom_site.label_asym_id 
_atom_site.label_entity_id 
_atom_site.label_seq_id 
_atom_site.pdbx_PDB_ins_code 
_atom_site.Cartn_x 
_atom_site.Cartn_y 
_atom_site.Cartn_z 
_atom_site.occupancy 
_atom_site.B_iso_or_equiv 
_atom_site.pdbx_formal_charge 
_atom_site.auth_seq_id 
_atom_site.auth_comp_id 
_atom_site.auth_asym_id 
_atom_site.auth_atom_id 
_atom_site.pdbx_PDB_model_num 
ATOM   1  N N    . VAL A 1 1 ? 10.60419 9.90473  -10.25484 1.000 10.23191 ?  1   VAL A N    1 
ATOM   2  C CA   . VAL A 1 1 ? 9.92311  10.10663 -8.98533  1.000 10.17610 ?  1   VAL A CA   1 
ATOM   3  C C    . VAL A 1 1 ? 9.42228  8.75171  -8.52912  1.000 9.59363  ?  1   VAL A C    1 
ATOM   4  O O    . VAL A 1 1 ? 9.10554  7.91105  -9.34227  1.000 10.50761 ?  1   VAL A O    1 
ATOM   5  C CB   . VAL A 1 1 ? 8.78506  11.10694 -9.10088  1.000 11.58246 ?  1   VAL A CB   1 
ATOM   6  C CG1  . VAL A 1 1 ? 9.32960  12.50440 -9.31757  1.000 12.72696 ?  1   VAL A CG1  1 
ATOM   7  C CG2  . VAL A 1 1 ? 7.83971  10.69833 -10.21397 1.000 13.10787 ?  1   VAL A CG2  1 
ATOM   8  H H1   . VAL A 1 1 ? 10.69821 10.62235 -10.71936 1.000 12.27829 ?  1   VAL A H1   1 
ATOM   9  H H2   . VAL A 1 1 ? 10.14291 9.24544  -10.77440 1.000 12.27829 ?  1   VAL A H2   1 
ATOM   10 H H3   . VAL A 1 1 ? 11.50022 9.60885  -10.08576 1.000 12.27829 ?  1   VAL A H3   1 
ATOM   11 H HA   . VAL A 1 1 ? 10.53258 10.47848 -8.32870  1.000 12.21132 ?  1   VAL A HA   1 
ATOM   12 H HB   . VAL A 1 1 ? 8.27865  11.11732 -8.27363  1.000 13.89895 ?  1   VAL A HB   1 
ATOM   13 H HG11 . VAL A 1 1 ? 10.12290 12.62232 -8.77197  1.000 15.27235 ?  1   VAL A HG11 1 
ATOM   14 H HG12 . VAL A 1 1 ? 8.65284  13.15030 -9.06125  1.000 15.27235 ?  1   VAL A HG12 1 
ATOM   15 H HG13 . VAL A 1 1 ? 9.55352  12.61425 -10.25495 1.000 15.27235 ?  1   VAL A HG13 1 
ATOM   16 H HG21 . VAL A 1 1 ? 8.34287  10.60779 -11.03831 1.000 15.72944 ?  1   VAL A HG21 1 
ATOM   17 H HG22 . VAL A 1 1 ? 7.15802  11.38084 -10.31579 1.000 15.72944 ?  1   VAL A HG22 1 
ATOM   18 H HG23 . VAL A 1 1 ? 7.42764  9.85107  -9.98321  1.000 15.72944 ?  1   VAL A HG23 1 
ATOM   19 N N    . VAL A 1 2 ? 9.33771  8.53752  -7.22211  1.000 8.97399  ?  2   VAL A N    1 
ATOM   20 C CA   . VAL A 1 2 ? 8.90764  7.24746  -6.70334  1.000 8.77743  ?  2   VAL A CA   1 
ATOM   21 C C    . VAL A 1 2 ? 8.26894  7.46370  -5.34109  1.000 9.25718  ?  2   VAL A C    1 
ATOM   22 O O    . VAL A 1 2 ? 8.59371  8.41263  -4.62623  1.000 10.04945 ?  2   VAL A O    1 
ATOM   23 C CB   . VAL A 1 2 ? 10.10132 6.26348  -6.67071  1.000 10.57308 ?  2   VAL A CB   1 
ATOM   24 C CG1  . VAL A 1 2 ? 11.04780 6.61142  -5.56400  1.000 12.32429 ?  2   VAL A CG1  1 
ATOM   25 C CG2  . VAL A 1 2 ? 9.62247  4.83054  -6.55531  1.000 12.36982 ?  2   VAL A CG2  1 
ATOM   26 H H    . VAL A 1 2 ? 9.52337  9.12158  -6.61878  1.000 10.76879 ?  2   VAL A H    1 
ATOM   27 H HA   . VAL A 1 2 ? 8.21808  6.86018  -7.26496  1.000 10.53292 ?  2   VAL A HA   1 
ATOM   28 H HB   . VAL A 1 2 ? 10.58647 6.34039  -7.50714  1.000 12.68770 ?  2   VAL A HB   1 
ATOM   29 H HG11 . VAL A 1 2 ? 11.14079 7.57593  -5.51953  1.000 14.78915 ?  2   VAL A HG11 1 
ATOM   30 H HG12 . VAL A 1 2 ? 11.90923 6.20408  -5.74541  1.000 14.78915 ?  2   VAL A HG12 1 
ATOM   31 H HG13 . VAL A 1 2 ? 10.69229 6.27443  -4.72677  1.000 14.78915 ?  2   VAL A HG13 1 
ATOM   32 H HG21 . VAL A 1 2 ? 9.19433  4.70909  -5.69342  1.000 14.84378 ?  2   VAL A HG21 1 
ATOM   33 H HG22 . VAL A 1 2 ? 10.38471 4.23565  -6.63277  1.000 14.84378 ?  2   VAL A HG22 1 
ATOM   34 H HG23 . VAL A 1 2 ? 8.98898  4.65094  -7.26757  1.000 14.84378 ?  2   VAL A HG23 1 
ATOM   35 N N    . GLY A 1 3 ? 7.35951  6.56593  -4.97942  1.000 9.31555  ?  3   GLY A N    1 
ATOM   36 C CA   . GLY A 1 3 ? 6.77739  6.59939  -3.65748  1.000 9.60238  ?  3   GLY A CA   1 
ATOM   37 C C    . GLY A 1 3 ? 6.39519  5.20615  -3.22522  1.000 10.19838 ?  3   GLY A C    1 
ATOM   38 O O    . GLY A 1 3 ? 6.22125  4.29233  -4.03874  1.000 10.38576 ?  3   GLY A O    1 
ATOM   39 H H    . GLY A 1 3 ? 7.06806  5.93270  -5.48307  1.000 11.17866 ?  3   GLY A H    1 
ATOM   40 H HA2  . GLY A 1 3 ? 7.41645  6.96169  -3.02405  1.000 11.52286 ?  3   GLY A HA2  1 
ATOM   41 H HA3  . GLY A 1 3 ? 5.98398  7.15741  -3.65979  1.000 11.52286 ?  3   GLY A HA3  1 
ATOM   42 N N    . GLY A 1 4 ? 6.24417  5.06673  -1.92072  1.000 10.76346 ?  4   GLY A N    1 
ATOM   43 C CA   . GLY A 1 4 ? 5.86622  3.79324  -1.34268  1.000 11.66197 ?  4   GLY A CA   1 
ATOM   44 C C    . GLY A 1 4 ? 5.10812  3.99850  -0.05936  1.000 10.96627 ?  4   GLY A C    1 
ATOM   45 O O    . GLY A 1 4 ? 5.38293  4.92688  0.70325   1.000 11.32014 ?  4   GLY A O    1 
ATOM   46 H H    . GLY A 1 4 ? 6.35530  5.69727  -1.34655  1.000 12.91615 ?  4   GLY A H    1 
ATOM   47 H HA2  . GLY A 1 4 ? 5.30351  3.30473  -1.96366  1.000 13.99436 ?  4   GLY A HA2  1 
ATOM   48 H HA3  . GLY A 1 4 ? 6.66044  3.26849  -1.15628  1.000 13.99436 ?  4   GLY A HA3  1 
ATOM   49 N N    . VAL A 1 5 ? 4.15721  3.10028  0.18068   1.000 10.35666 ?  5   VAL A N    1 
ATOM   50 C CA   . VAL A 1 5 ? 3.26840  3.14004  1.32883   1.000 10.28085 ?  5   VAL A CA   1 
ATOM   51 C C    . VAL A 1 5 ? 3.19818  1.75324  1.90568   1.000 10.07237 ?  5   VAL A C    1 
ATOM   52 O O    . VAL A 1 5 ? 2.98077  0.78762  1.21350   1.000 10.91600 ?  5   VAL A O    1 
ATOM   53 C CB   . VAL A 1 5 ? 1.85612  3.59926  0.93781   1.000 12.55621 ?  5   VAL A CB   1 
ATOM   54 C CG1  . VAL A 1 5 ? 0.93757  3.55073  2.12959   1.000 13.99311 ?  5   VAL A CG1  1 
ATOM   55 C CG2  . VAL A 1 5 ? 1.90143  4.96016  0.32204   1.000 14.69987 ?  5   VAL A CG2  1 
ATOM   56 H H    . VAL A 1 5 ? 4.00192  2.42784  -0.33247  1.000 12.42799 ?  5   VAL A H    1 
ATOM   57 H HA   . VAL A 1 5 ? 3.61133  3.77050  1.98138   1.000 12.33702 ?  5   VAL A HA   1 
ATOM   58 H HB   . VAL A 1 5 ? 1.49359  2.99451  0.27166   1.000 15.06746 ?  5   VAL A HB   1 
ATOM   59 H HG11 . VAL A 1 5 ? 0.59501  2.64856  2.22774   1.000 16.79173 ?  5   VAL A HG11 1 
ATOM   60 H HG12 . VAL A 1 5 ? 0.20406  4.16954  1.98837   1.000 16.79173 ?  5   VAL A HG12 1 
ATOM   61 H HG13 . VAL A 1 5 ? 1.43560  3.80356  2.92265   1.000 16.79173 ?  5   VAL A HG13 1 
ATOM   62 H HG21 . VAL A 1 5 ? 2.36264  5.56428  0.92472   1.000 17.63985 ?  5   VAL A HG21 1 
ATOM   63 H HG22 . VAL A 1 5 ? 0.99430  5.26988  0.17339   1.000 17.63985 ?  5   VAL A HG22 1 
ATOM   64 H HG23 . VAL A 1 5 ? 2.37606  4.90908  -0.52236  1.000 17.63985 ?  5   VAL A HG23 1 
ATOM   65 N N    . VAL A 1 6 ? 3.36219  1.70828  3.31273   1.000 10.10427 ?  6   VAL A N    1 
ATOM   66 C CA   . VAL A 1 6 ? 3.07449  0.49459  4.03726   1.000 10.01214 ?  6   VAL A CA   1 
ATOM   67 C C    . VAL A 1 6 ? 1.86662  0.80944  4.90844   1.000 10.18266 ?  6   VAL A C    1 
ATOM   68 O O    . VAL A 1 6 ? 1.93165  1.67674  5.78400   1.000 10.39899 ?  6   VAL A O    1 
ATOM   69 C CB   . VAL A 1 6 ? 4.25593  0.11359  4.89449   1.000 11.57179 ?  6   VAL A CB   1 
ATOM   70 C CG1  . VAL A 1 6 ? 3.95933  -1.16355 5.66749   1.000 13.48995 ?  6   VAL A CG1  1 
ATOM   71 C CG2  . VAL A 1 6 ? 5.50492  -0.11236 4.05581   1.000 13.06215 ?  6   VAL A CG2  1 
ATOM   72 H H    . VAL A 1 6 ? 3.58200  2.37136  3.81434   1.000 12.12513 ?  6   VAL A H    1 
ATOM   73 H HA   . VAL A 1 6 ? 2.91009  -0.25674 3.44619   1.000 12.01457 ?  6   VAL A HA   1 
ATOM   74 H HB   . VAL A 1 6 ? 4.42001  0.84934  5.50494   1.000 13.88615 ?  6   VAL A HB   1 
ATOM   75 H HG11 . VAL A 1 6 ? 3.37304  -1.74211 5.15520   1.000 16.18794 ?  6   VAL A HG11 1 
ATOM   76 H HG12 . VAL A 1 6 ? 4.77996  -1.64595 5.85390   1.000 16.18794 ?  6   VAL A HG12 1 
ATOM   77 H HG13 . VAL A 1 6 ? 3.52648  -0.95731 6.51071   1.000 16.18794 ?  6   VAL A HG13 1 
ATOM   78 H HG21 . VAL A 1 6 ? 5.42747  -0.88198 3.47050   1.000 15.67458 ?  6   VAL A HG21 1 
ATOM   79 H HG22 . VAL A 1 6 ? 5.71131  0.64240  3.48253   1.000 15.67458 ?  6   VAL A HG22 1 
ATOM   80 H HG23 . VAL A 1 6 ? 6.29562  -0.26386 4.59685   1.000 15.67458 ?  6   VAL A HG23 1 
HETATM 81 N N    . NH2 A 1 7 ? 0.76648  0.11342  4.65020   1.000 10.91233 ?  7   NH2 A N    1 
HETATM 82 H HN1  . NH2 A 1 7 ? 0.74317  -0.48606 4.03158   1.000 13.09479 ?  7   NH2 A HN1  1 
HETATM 83 H HN2  . NH2 A 1 7 ? 0.04721  0.24182  5.10538   1.000 13.09479 ?  7   NH2 A HN2  1 
HETATM 84 C C01  . YWK B 2 . ? 11.24248 13.03100 -13.93334 1.000 15.97912 ?  101 YWK A C01  1 
HETATM 85 C C02  . YWK B 2 . ? 9.85965  13.44942 -13.59433 1.000 16.55391 ?  101 YWK A C02  1 
HETATM 86 C C03  . YWK B 2 . ? 11.69118 11.86897 -13.06141 1.000 14.72538 ?  101 YWK A C03  1 
HETATM 87 F F01  . YWK B 2 . ? 11.17758 12.61709 -15.23083 1.000 16.31033 ?  101 YWK A F01  1 
HETATM 88 F F02  . YWK B 2 . ? 12.01741 14.14882 -13.76685 1.000 16.53931 ?  101 YWK A F02  1 
HETATM 89 F F03  . YWK B 2 . ? 9.53728  14.44633 -14.44831 1.000 16.46188 ?  101 YWK A F03  1 
HETATM 90 F F04  . YWK B 2 . ? 9.82074  13.99368 -12.35410 1.000 17.25493 ?  101 YWK A F04  1 
HETATM 91 F F05  . YWK B 2 . ? 9.08831  12.32414 -13.69108 1.000 17.52011 ?  101 YWK A F05  1 
HETATM 92 O O01  . YWK B 2 . ? 12.23098 10.88071 -13.62020 1.000 14.12749 -1 101 YWK A O01  1 
HETATM 93 O O02  . YWK B 2 . ? 11.54580 11.92640 -11.81893 1.000 14.05880 ?  101 YWK A O02  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   . VAL A 1 ? 0.09409 0.13113 0.16355 0.03551 -0.01001 0.04148  1   VAL A N   
2  C CA  . VAL A 1 ? 0.09505 0.12994 0.16165 0.04171 -0.00740 0.03702  1   VAL A CA  
3  C C   . VAL A 1 ? 0.09160 0.12945 0.14347 0.04980 -0.02159 0.03288  1   VAL A C   
4  O O   . VAL A 1 ? 0.13319 0.13540 0.13065 0.02077 -0.02324 0.02224  1   VAL A O   
5  C CB  . VAL A 1 ? 0.12074 0.14847 0.17087 0.05065 -0.00038 0.04584  1   VAL A CB  
6  C CG1 . VAL A 1 ? 0.12916 0.16091 0.19350 0.06067 0.01180  0.05501  1   VAL A CG1 
7  C CG2 . VAL A 1 ? 0.14960 0.17279 0.17566 0.07261 -0.01883 0.05388  1   VAL A CG2 
19 N N   . VAL A 2 ? 0.08052 0.11587 0.14459 0.04826 -0.01880 0.02166  2   VAL A N   
20 C CA  . VAL A 2 ? 0.08029 0.10828 0.14493 0.04105 -0.01629 0.03171  2   VAL A CA  
21 C C   . VAL A 2 ? 0.10204 0.10141 0.14828 0.04114 -0.02700 0.03570  2   VAL A C   
22 O O   . VAL A 2 ? 0.12147 0.11409 0.14627 0.02499 -0.01529 0.03052  2   VAL A O   
23 C CB  . VAL A 2 ? 0.10101 0.12228 0.17844 0.04657 -0.00958 0.04772  2   VAL A CB  
24 C CG1 . VAL A 2 ? 0.12487 0.12724 0.21616 0.03941 -0.03373 0.05498  2   VAL A CG1 
25 C CG2 . VAL A 2 ? 0.11960 0.14613 0.20427 0.06762 -0.01649 0.03420  2   VAL A CG2 
35 N N   . GLY A 3 ? 0.10439 0.10253 0.14703 0.04256 -0.01910 0.03346  3   GLY A N   
36 C CA  . GLY A 3 ? 0.10320 0.11959 0.14205 0.04289 -0.02841 0.04156  3   GLY A CA  
37 C C   . GLY A 3 ? 0.11056 0.12504 0.15190 0.03262 -0.02339 0.04244  3   GLY A C   
38 O O   . GLY A 3 ? 0.12733 0.12567 0.14161 0.02010 -0.02579 0.03926  3   GLY A O   
42 N N   . GLY A 4 ? 0.12920 0.12716 0.15260 0.01460 -0.01785 0.03745  4   GLY A N   
43 C CA  . GLY A 4 ? 0.14602 0.13518 0.16190 0.01991 -0.02005 0.04312  4   GLY A CA  
44 C C   . GLY A 4 ? 0.13895 0.13301 0.14471 0.02378 -0.02172 0.03623  4   GLY A C   
45 O O   . GLY A 4 ? 0.15014 0.13256 0.14742 0.00083 -0.02144 0.02671  4   GLY A O   
49 N N   . VAL A 5 ? 0.12166 0.11967 0.15218 0.02292 -0.02339 0.03706  5   VAL A N   
50 C CA  . VAL A 5 ? 0.10488 0.12435 0.16140 0.05433 -0.00676 0.03457  5   VAL A CA  
51 C C   . VAL A 5 ? 0.08702 0.13381 0.16187 0.03958 -0.01174 0.02945  5   VAL A C   
52 O O   . VAL A 5 ? 0.13208 0.12605 0.15662 0.03874 -0.01588 0.03252  5   VAL A O   
53 C CB  . VAL A 5 ? 0.12308 0.14648 0.20752 0.06998 -0.01111 0.03484  5   VAL A CB  
54 C CG1 . VAL A 5 ? 0.12066 0.17531 0.23570 0.08092 -0.01546 -0.00541 5   VAL A CG1 
55 C CG2 . VAL A 5 ? 0.14536 0.17139 0.24177 0.07860 -0.03388 0.03755  5   VAL A CG2 
65 N N   . VAL A 6 ? 0.08659 0.13790 0.15942 0.04250 -0.00883 0.02506  6   VAL A N   
66 C CA  . VAL A 6 ? 0.07908 0.13114 0.17019 0.04691 -0.00734 0.03039  6   VAL A CA  
67 C C   . VAL A 6 ? 0.09592 0.11229 0.17869 0.04247 -0.01957 0.03751  6   VAL A C   
68 O O   . VAL A 6 ? 0.09862 0.12460 0.17189 0.03312 -0.02041 0.03021  6   VAL A O   
69 C CB  . VAL A 6 ? 0.09586 0.15627 0.18755 0.05629 -0.01523 0.03738  6   VAL A CB  
70 C CG1 . VAL A 6 ? 0.11932 0.18719 0.20604 0.06882 -0.02518 0.04430  6   VAL A CG1 
71 C CG2 . VAL A 6 ? 0.10542 0.17922 0.21166 0.06601 -0.02090 0.03225  6   VAL A CG2 
81 N N   . NH2 A 7 ? 0.10617 0.11934 0.18912 0.03711 -0.01961 0.02432  7   NH2 A N   
84 C C01 . YWK B . ? 0.18727 0.18741 0.23245 0.06515 -0.02339 0.05733  101 YWK A C01 
85 C C02 . YWK B . ? 0.19810 0.19644 0.23443 0.07317 -0.00725 0.07378  101 YWK A C02 
86 C C03 . YWK B . ? 0.16343 0.17009 0.22598 0.04616 -0.01096 0.05750  101 YWK A C03 
87 F F01 . YWK B . ? 0.21210 0.21559 0.19203 0.09568 -0.01859 0.05358  101 YWK A F01 
88 F F02 . YWK B . ? 0.18567 0.16734 0.27541 0.02185 -0.01938 0.05654  101 YWK A F02 
89 F F03 . YWK B . ? 0.18765 0.21162 0.22621 0.08908 0.00318  0.08750  101 YWK A F03 
90 F F04 . YWK B . ? 0.23810 0.19611 0.22140 0.08327 0.01041  0.06342  101 YWK A F04 
91 F F05 . YWK B . ? 0.18436 0.19734 0.28398 0.02872 -0.01041 0.05623  101 YWK A F05 
92 O O01 . YWK B . ? 0.14518 0.15347 0.23812 0.04032 -0.04736 0.04906  101 YWK A O01 
93 O O02 . YWK B . ? 0.15655 0.17428 0.20334 0.02531 -0.00487 0.06034  101 YWK A O02 
# 
