data_9DYZ
# 
_entry.id   9DYZ 
# 
_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   9DYZ         pdb_00009dyz 10.2210/pdb9dyz/pdb 
WWPDB D_1000289119 ?            ?                   
# 
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                        9DYZ 
_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           N 
# 
_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 'VVGG(DVA)(DVA)GG' 642.746 1 ? ? ? ? 
2 water   nat water              18.015  2 ? ? ? ? 
# 
_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       'VVGG(DVA)(DVA)GG' 
_entity_poly.pdbx_seq_one_letter_code_can   VVGGVVGG 
_entity_poly.pdbx_strand_id                 AAA 
_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 VAL n 
1 2 VAL n 
1 3 GLY n 
1 4 GLY n 
1 5 DVA n 
1 6 DVA n 
1 7 GLY n 
1 8 GLY 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       8 
_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 
DVA 'D-peptide linking' . D-VALINE ? 'C5 H11 N O2' 117.146 
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 VAL 1 1 1 VAL VAL AAA . n 
A 1 2 VAL 2 2 2 VAL VAL AAA . n 
A 1 3 GLY 3 3 3 GLY GLY AAA . n 
A 1 4 GLY 4 4 4 GLY GLY AAA . n 
A 1 5 DVA 5 5 5 DVA DVA AAA . n 
A 1 6 DVA 6 6 6 DVA DVA AAA . n 
A 1 7 GLY 7 7 7 GLY GLY AAA . n 
A 1 8 GLY 8 8 8 GLY GLY AAA . 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 12 HOH HOH AAA . 
B 2 HOH 2 102 11 HOH HOH AAA . 
# 
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 ? ? ? 5.8.0267 1 
? 'data scaling'   ? ? ? ? ? ? ? ? ? ? ? XSCALE ? ? ? 20220820 2 
? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? XDS    ? ? ? 20220820 3 
? phasing          ? ? ? ? ? ? ? ? ? ? ? SHELXT ? ? ? 2018/2   4 
# 
_cell.angle_alpha                  98.280 
_cell.angle_alpha_esd              ? 
_cell.angle_beta                   95.066 
_cell.angle_beta_esd               ? 
_cell.angle_gamma                  100.372 
_cell.angle_gamma_esd              ? 
_cell.entry_id                     9DYZ 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     17.590 
_cell.length_a_esd                 ? 
_cell.length_b                     10.360 
_cell.length_b_esd                 ? 
_cell.length_c                     4.830 
_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                         9DYZ 
_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                   9DYZ 
_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             ? 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          ? 
_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    'dimethylsulfoxide 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         2023-02-24 
_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   0.979180 
_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        0.979180 
_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                                       9DYZ 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              1.1 
_reflns.d_resolution_low                               9.53 
_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                                     1113 
_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                           82.7 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                5.6 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          7.14 
_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                                0.159 
_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                                   0.991 
_reflns.pdbx_CC_star                                   ? 
_reflns.pdbx_R_split                                   ? 
_reflns.pdbx_Rmerge_I_obs                              0.144 
_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 1.15 ? ? ? ? ? ? 69  ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.53  ? ? 1  1 0.885 ? ? ? ? 0.469 ? ? ? ? ? ? ? ? ? 
1.15 1.22 ? ? ? ? ? ? 116 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.451 ? ? 2  1 0.858 ? ? ? ? 0.405 ? ? ? ? ? ? ? ? ? 
1.22 1.29 ? ? ? ? ? ? 136 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.309 ? ? 3  1 0.969 ? ? ? ? 0.28  ? ? ? ? ? ? ? ? ? 
1.29 1.38 ? ? ? ? ? ? 137 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.386 ? ? 4  1 0.94  ? ? ? ? 0.35  ? ? ? ? ? ? ? ? ? 
1.38 1.49 ? ? ? ? ? ? 142 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.266 ? ? 5  1 0.98  ? ? ? ? 0.24  ? ? ? ? ? ? ? ? ? 
1.49 1.63 ? ? ? ? ? ? 127 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.193 ? ? 6  1 0.97  ? ? ? ? 0.176 ? ? ? ? ? ? ? ? ? 
1.63 1.83 ? ? ? ? ? ? 106 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.192 ? ? 7  1 0.974 ? ? ? ? 0.174 ? ? ? ? ? ? ? ? ? 
1.83 2.11 ? ? ? ? ? ? 95  ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.149 ? ? 8  1 0.986 ? ? ? ? 0.133 ? ? ? ? ? ? ? ? ? 
2.11 2.58 ? ? ? ? ? ? 91  ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.134 ? ? 9  1 0.991 ? ? ? ? 0.122 ? ? ? ? ? ? ? ? ? 
2.58 3.65 ? ? ? ? ? ? 61  ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.11  ? ? 10 1 0.985 ? ? ? ? 0.099 ? ? ? ? ? ? ? ? ? 
3.65 9.53 ? ? ? ? ? ? 33  ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.119 ? ? 11 1 0.993 ? ? ? ? 0.109 ? ? ? ? ? ? ? ? ? 
# 
_refine.aniso_B[1][1]                            0.551 
_refine.aniso_B[1][2]                            -0.362 
_refine.aniso_B[1][3]                            0.021 
_refine.aniso_B[2][2]                            -0.490 
_refine.aniso_B[2][3]                            0.554 
_refine.aniso_B[3][3]                            -0.106 
_refine.B_iso_max                                ? 
_refine.B_iso_mean                               5.379 
_refine.B_iso_min                                ? 
_refine.correlation_coeff_Fo_to_Fc               0.992 
_refine.correlation_coeff_Fo_to_Fc_free          0.990 
_refine.details                                  'Hydrogens have been used if present in the input file' 
_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                                 9DYZ 
_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                            1.101 
_refine.ls_d_res_low                             9.528 
_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                     1112 
_refine.ls_number_reflns_R_free                  112 
_refine.ls_number_reflns_R_work                  1000 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    82.800 
_refine.ls_percent_reflns_R_free                 10.072 
_refine.ls_R_factor_all                          0.095 
_refine.ls_R_factor_obs                          ? 
_refine.ls_R_factor_R_free                       0.1120 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.0932 
_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                       0.032 
_refine.pdbx_overall_ESU_R_Free                  0.029 
_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                             ? 
_refine.overall_SU_ML                            ? 
_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        44 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         0 
_refine_hist.number_atoms_solvent             2 
_refine_hist.number_atoms_total               46 
_refine_hist.d_res_high                       1.101 
_refine_hist.d_res_low                        9.528 
# 
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' ? 0.012 0.012  42  ? r_bond_refined_d               ? ? 
'X-RAY DIFFRACTION' ? 0.029 0.017  48  ? r_bond_other_d                 ? ? 
'X-RAY DIFFRACTION' ? 1.489 1.529  54  ? r_angle_refined_deg            ? ? 
'X-RAY DIFFRACTION' ? 1.221 1.548  106 ? r_angle_other_deg              ? ? 
'X-RAY DIFFRACTION' ? 6.759 5.000  6   ? r_dihedral_angle_1_deg         ? ? 
'X-RAY DIFFRACTION' ? 2.322 15.000 2   ? r_dihedral_angle_3_deg         ? ? 
'X-RAY DIFFRACTION' ? 0.096 0.200  4   ? r_chiral_restr                 ? ? 
'X-RAY DIFFRACTION' ? 0.009 0.020  42  ? r_gen_planes_refined           ? ? 
'X-RAY DIFFRACTION' ? 0.000 0.020  6   ? r_gen_planes_other             ? ? 
'X-RAY DIFFRACTION' ? 0.063 0.200  1   ? r_nbd_refined                  ? ? 
'X-RAY DIFFRACTION' ? 0.209 0.200  1   ? r_xyhbond_nbd_refined          ? ? 
'X-RAY DIFFRACTION' ? 0.011 0.200  1   ? r_symmetry_nbd_refined         ? ? 
'X-RAY DIFFRACTION' ? 0.005 0.200  1   ? r_symmetry_xyhbond_nbd_refined ? ? 
'X-RAY DIFFRACTION' ? 0.944 0.514  30  ? r_mcbond_it                    ? ? 
'X-RAY DIFFRACTION' ? 0.817 0.506  28  ? r_mcbond_other                 ? ? 
'X-RAY DIFFRACTION' ? 1.053 0.776  34  ? r_mcangle_it                   ? ? 
'X-RAY DIFFRACTION' ? 1.057 0.776  34  ? r_mcangle_other                ? ? 
'X-RAY DIFFRACTION' ? 0.541 0.537  12  ? r_scbond_it                    ? ? 
'X-RAY DIFFRACTION' ? 0.520 0.548  13  ? r_scbond_other                 ? ? 
'X-RAY DIFFRACTION' ? 0.438 0.793  20  ? r_scangle_it                   ? ? 
'X-RAY DIFFRACTION' ? 0.618 0.800  21  ? r_scangle_other                ? ? 
'X-RAY DIFFRACTION' ? 1.434 3.976  10  ? r_lrange_it                    ? ? 
'X-RAY DIFFRACTION' ? 2.406 3.000  90  ? 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' 1.101 1.229 388 . 21 185 53.0928 . 0.152 . . 0.153 . . . . . 0.128 . 5 . 0.983 0.986 0.145 
'X-RAY DIFFRACTION' 1.229 1.415 312 . 29 260 92.6282 . 0.131 . . 0.125 . . . . . 0.104 . 5 . 0.989 0.970 0.188 
'X-RAY DIFFRACTION' 1.415 1.723 300 . 29 258 95.6667 . 0.091 . . 0.089 . . . . . 0.084 . 5 . 0.995 0.995 0.113 
'X-RAY DIFFRACTION' 1.723 2.398 219 . 21 190 96.3470 . 0.079 . . 0.077 . . . . . 0.082 . 5 . 0.996 0.994 0.100 
'X-RAY DIFFRACTION' 2.398 9.528 122 . 12 107 97.5410 . 0.075 . . 0.073 . . . . . 0.086 . 5 . 0.997 0.995 0.086 
# 
_struct.entry_id                     9DYZ 
_struct.title                        'VVGG(DVA)(DVA)GG, a cyclic peptide of mixed chirality' 
_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        9DYZ 
_struct_keywords.text            'mixed chirality peptide, 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                    9DYZ 
_struct_ref.pdbx_db_accession          9DYZ 
_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              9DYZ 
_struct_ref_seq.pdbx_strand_id                AAA 
_struct_ref_seq.seq_align_beg                 1 
_struct_ref_seq.pdbx_seq_align_beg_ins_code   ? 
_struct_ref_seq.seq_align_end                 8 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             9DYZ 
_struct_ref_seq.db_align_beg                  1 
_struct_ref_seq.pdbx_db_align_beg_ins_code    ? 
_struct_ref_seq.db_align_end                  8 
_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       8 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_defined_assembly 
_pdbx_struct_assembly.method_details       ? 
_pdbx_struct_assembly.oligomeric_details   monomeric 
_pdbx_struct_assembly.oligomeric_count     1 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1 
_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                ? 
# 
_pdbx_struct_oper_list.id                   1 
_pdbx_struct_oper_list.type                 'identity operation' 
_pdbx_struct_oper_list.name                 1_555 
_pdbx_struct_oper_list.symmetry_operation   x,y,z 
_pdbx_struct_oper_list.matrix[1][1]         1.0000000000 
_pdbx_struct_oper_list.matrix[1][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[1][3]         0.0000000000 
_pdbx_struct_oper_list.vector[1]            0.0000000000 
_pdbx_struct_oper_list.matrix[2][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[2][2]         1.0000000000 
_pdbx_struct_oper_list.matrix[2][3]         0.0000000000 
_pdbx_struct_oper_list.vector[2]            0.0000000000 
_pdbx_struct_oper_list.matrix[3][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][3]         1.0000000000 
_pdbx_struct_oper_list.vector[3]            0.0000000000 
# 
loop_
_struct_conn.id 
_struct_conn.conn_type_id 
_struct_conn.pdbx_leaving_atom_flag 
_struct_conn.pdbx_PDB_id 
_struct_conn.ptnr1_label_asym_id 
_struct_conn.ptnr1_label_comp_id 
_struct_conn.ptnr1_label_seq_id 
_struct_conn.ptnr1_label_atom_id 
_struct_conn.pdbx_ptnr1_label_alt_id 
_struct_conn.pdbx_ptnr1_PDB_ins_code 
_struct_conn.pdbx_ptnr1_standard_comp_id 
_struct_conn.ptnr1_symmetry 
_struct_conn.ptnr2_label_asym_id 
_struct_conn.ptnr2_label_comp_id 
_struct_conn.ptnr2_label_seq_id 
_struct_conn.ptnr2_label_atom_id 
_struct_conn.pdbx_ptnr2_label_alt_id 
_struct_conn.pdbx_ptnr2_PDB_ins_code 
_struct_conn.ptnr1_auth_asym_id 
_struct_conn.ptnr1_auth_comp_id 
_struct_conn.ptnr1_auth_seq_id 
_struct_conn.ptnr2_auth_asym_id 
_struct_conn.ptnr2_auth_comp_id 
_struct_conn.ptnr2_auth_seq_id 
_struct_conn.ptnr2_symmetry 
_struct_conn.pdbx_ptnr3_label_atom_id 
_struct_conn.pdbx_ptnr3_label_seq_id 
_struct_conn.pdbx_ptnr3_label_comp_id 
_struct_conn.pdbx_ptnr3_label_asym_id 
_struct_conn.pdbx_ptnr3_label_alt_id 
_struct_conn.pdbx_ptnr3_PDB_ins_code 
_struct_conn.details 
_struct_conn.pdbx_dist_value 
_struct_conn.pdbx_value_order 
_struct_conn.pdbx_role 
covale1 covale both ? A DVA 5 C B ? ? 1_555 A DVA 6 N B ? AAA DVA 5 AAA DVA 6 1_555 ? ? ? ? ? ? ? 1.335 ? ? 
covale2 covale both ? A DVA 5 N B ? ? 1_555 A GLY 8 C B ? AAA DVA 5 AAA GLY 8 2_666 ? ? ? ? ? ? ? 1.285 ? ? 
covale3 covale both ? A DVA 6 C B ? ? 1_555 A GLY 7 N B ? AAA DVA 6 AAA GLY 7 1_555 ? ? ? ? ? ? ? 1.329 ? ? 
# 
_struct_conn_type.id          covale 
_struct_conn_type.criteria    ? 
_struct_conn_type.reference   ? 
# 
_pdbx_modification_feature.ordinal                            1 
_pdbx_modification_feature.label_comp_id                      DVA 
_pdbx_modification_feature.label_asym_id                      A 
_pdbx_modification_feature.label_seq_id                       5 
_pdbx_modification_feature.label_alt_id                       B 
_pdbx_modification_feature.modified_residue_label_comp_id     GLY 
_pdbx_modification_feature.modified_residue_label_asym_id     A 
_pdbx_modification_feature.modified_residue_label_seq_id      8 
_pdbx_modification_feature.modified_residue_label_alt_id      B 
_pdbx_modification_feature.auth_comp_id                       DVA 
_pdbx_modification_feature.auth_asym_id                       AAA 
_pdbx_modification_feature.auth_seq_id                        5 
_pdbx_modification_feature.PDB_ins_code                       ? 
_pdbx_modification_feature.symmetry                           1_555 
_pdbx_modification_feature.modified_residue_auth_comp_id      GLY 
_pdbx_modification_feature.modified_residue_auth_asym_id      AAA 
_pdbx_modification_feature.modified_residue_auth_seq_id       8 
_pdbx_modification_feature.modified_residue_PDB_ins_code      ? 
_pdbx_modification_feature.modified_residue_symmetry          2_666 
_pdbx_modification_feature.comp_id_linking_atom               N 
_pdbx_modification_feature.modified_residue_id_linking_atom   C 
_pdbx_modification_feature.modified_residue_id                . 
_pdbx_modification_feature.ref_pcm_id                         . 
_pdbx_modification_feature.ref_comp_id                        . 
_pdbx_modification_feature.type                               None 
_pdbx_modification_feature.category                           'Non-standard linkage' 
# 
_pdbx_entry_details.entry_id                   9DYZ 
_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_
_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 
DVA N    N N N 1  
DVA CA   C N R 2  
DVA CB   C N N 3  
DVA CG1  C N N 4  
DVA CG2  C N N 5  
DVA C    C N N 6  
DVA O    O N N 7  
DVA OXT  O N N 8  
DVA H    H N N 9  
DVA H2   H N N 10 
DVA HA   H N N 11 
DVA HB   H N N 12 
DVA HG11 H N N 13 
DVA HG12 H N N 14 
DVA HG13 H N N 15 
DVA HG21 H N N 16 
DVA HG22 H N N 17 
DVA HG23 H N N 18 
DVA HXT  H N N 19 
GLY N    N N N 20 
GLY CA   C N N 21 
GLY C    C N N 22 
GLY O    O N N 23 
GLY OXT  O N N 24 
GLY H    H N N 25 
GLY H2   H N N 26 
GLY HA2  H N N 27 
GLY HA3  H N N 28 
GLY HXT  H N N 29 
HOH O    O N N 30 
HOH H1   H N N 31 
HOH H2   H N N 32 
VAL N    N N N 33 
VAL CA   C N S 34 
VAL C    C N N 35 
VAL O    O N N 36 
VAL CB   C N N 37 
VAL CG1  C N N 38 
VAL CG2  C N N 39 
VAL OXT  O N N 40 
VAL H    H N N 41 
VAL H2   H N N 42 
VAL HA   H N N 43 
VAL HB   H N N 44 
VAL HG11 H N N 45 
VAL HG12 H N N 46 
VAL HG13 H N N 47 
VAL HG21 H N N 48 
VAL HG22 H N N 49 
VAL HG23 H N N 50 
VAL HXT  H N N 51 
# 
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 
DVA N   CA   sing N N 1  
DVA N   H    sing N N 2  
DVA N   H2   sing N N 3  
DVA CA  CB   sing N N 4  
DVA CA  C    sing N N 5  
DVA CA  HA   sing N N 6  
DVA CB  CG1  sing N N 7  
DVA CB  CG2  sing N N 8  
DVA CB  HB   sing N N 9  
DVA CG1 HG11 sing N N 10 
DVA CG1 HG12 sing N N 11 
DVA CG1 HG13 sing N N 12 
DVA CG2 HG21 sing N N 13 
DVA CG2 HG22 sing N N 14 
DVA CG2 HG23 sing N N 15 
DVA C   O    doub N N 16 
DVA C   OXT  sing N N 17 
DVA OXT HXT  sing N N 18 
GLY N   CA   sing N N 19 
GLY N   H    sing N N 20 
GLY N   H2   sing N N 21 
GLY CA  C    sing N N 22 
GLY CA  HA2  sing N N 23 
GLY CA  HA3  sing N N 24 
GLY C   O    doub N N 25 
GLY C   OXT  sing N N 26 
GLY OXT HXT  sing N N 27 
HOH O   H1   sing N N 28 
HOH O   H2   sing N N 29 
VAL N   CA   sing N N 30 
VAL N   H    sing N N 31 
VAL N   H2   sing N N 32 
VAL CA  C    sing N N 33 
VAL CA  CB   sing N N 34 
VAL CA  HA   sing N N 35 
VAL C   O    doub N N 36 
VAL C   OXT  sing N N 37 
VAL CB  CG1  sing N N 38 
VAL CB  CG2  sing N N 39 
VAL CB  HB   sing N N 40 
VAL CG1 HG11 sing N N 41 
VAL CG1 HG12 sing N N 42 
VAL CG1 HG13 sing N N 43 
VAL CG2 HG21 sing N N 44 
VAL CG2 HG22 sing N N 45 
VAL CG2 HG23 sing N N 46 
VAL OXT HXT  sing N N 47 
# 
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                    9DYZ 
_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]   0.056850 
_atom_sites.fract_transf_matrix[1][2]   0.010405 
_atom_sites.fract_transf_matrix[1][3]   0.006830 
_atom_sites.fract_transf_matrix[2][1]   0.000000 
_atom_sites.fract_transf_matrix[2][2]   0.098129 
_atom_sites.fract_transf_matrix[2][3]   0.016232 
_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]   0.210676 
_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 2.310  20.844 1.020 10.208 1.589 0.569  0.865 51.651 
H 1 1 0.493  10.511 0.323 26.126 0.140 3.142  0.041 57.800 
N 7 7 12.222 0.006  3.135 9.893  2.014 28.997 1.167 0.583  
O 8 8 3.049  13.277 2.287 5.701  1.546 0.324  0.867 32.909 
# 
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    A VAL A 1 1 ? 11.382 2.275  1.762  0.500 5.322 0 1   VAL AAA N    1 ? 
ATOM   2  C CA   A VAL A 1 1 ? 12.523 2.146  2.725  0.500 4.977 0 1   VAL AAA CA   1 ? 
ATOM   3  C C    A VAL A 1 1 ? 12.753 3.454  3.476  0.500 5.893 0 1   VAL AAA C    1 ? 
ATOM   4  O O    A VAL A 1 1 ? 13.038 3.425  4.716  0.500 6.814 0 1   VAL AAA O    1 ? 
ATOM   5  C CB   A VAL A 1 1 ? 13.794 1.648  2.020  0.500 5.053 0 1   VAL AAA CB   1 ? 
ATOM   6  C CG1  A VAL A 1 1 ? 14.927 1.514  3.037  0.500 5.395 0 1   VAL AAA CG1  1 ? 
ATOM   7  C CG2  A VAL A 1 1 ? 13.586 0.319  1.304  0.500 5.616 0 1   VAL AAA CG2  1 ? 
ATOM   8  H H1   A VAL A 1 1 ? 11.480 2.946  1.154  0.500 5.298 0 1   VAL AAA H1   1 c 
ATOM   9  H HA   A VAL A 1 1 ? 12.272 1.474  3.383  0.500 5.135 0 1   VAL AAA HA   1 c 
ATOM   10 H HB   A VAL A 1 1 ? 14.057 2.326  1.349  0.500 5.116 0 1   VAL AAA HB   1 c 
ATOM   11 H HG11 A VAL A 1 1 ? 15.080 2.372  3.468  0.500 5.322 0 1   VAL AAA HG11 1 c 
ATOM   12 H HG12 A VAL A 1 1 ? 15.740 1.231  2.582  0.500 5.390 0 1   VAL AAA HG12 1 c 
ATOM   13 H HG13 A VAL A 1 1 ? 14.685 0.853  3.708  0.500 5.374 0 1   VAL AAA HG13 1 c 
ATOM   14 H HG21 A VAL A 1 1 ? 13.317 -0.358 1.948  0.500 5.582 0 1   VAL AAA HG21 1 c 
ATOM   15 H HG22 A VAL A 1 1 ? 14.416 0.048  0.876  0.500 5.514 0 1   VAL AAA HG22 1 c 
ATOM   16 H HG23 A VAL A 1 1 ? 12.892 0.419  0.629  0.500 5.540 0 1   VAL AAA HG23 1 c 
ATOM   17 N N    A VAL A 1 2 ? 12.794 4.561  2.766  0.500 3.950 0 2   VAL AAA N    1 ? 
ATOM   18 C CA   A VAL A 1 2 ? 12.915 5.893  3.402  0.500 3.950 0 2   VAL AAA CA   1 ? 
ATOM   19 C C    A VAL A 1 2 ? 11.803 6.749  2.820  0.500 4.011 0 2   VAL AAA C    1 ? 
ATOM   20 O O    A VAL A 1 2 ? 11.827 6.945  1.595  0.500 5.098 0 2   VAL AAA O    1 ? 
ATOM   21 C CB   A VAL A 1 2 ? 14.302 6.513  3.198  0.500 4.414 0 2   VAL AAA CB   1 ? 
ATOM   22 C CG1  A VAL A 1 2 ? 14.337 7.905  3.822  0.500 4.948 0 2   VAL AAA CG1  1 ? 
ATOM   23 C CG2  A VAL A 1 2 ? 15.404 5.630  3.774  0.500 4.248 0 2   VAL AAA CG2  1 ? 
ATOM   24 H H    A VAL A 1 2 ? 12.751 4.579  1.856  0.500 4.145 0 2   VAL AAA H    1 c 
ATOM   25 H HA   A VAL A 1 2 ? 12.758 5.791  4.358  0.500 3.961 0 2   VAL AAA HA   1 c 
ATOM   26 H HB   A VAL A 1 2 ? 14.455 6.605  2.225  0.500 4.411 0 2   VAL AAA HB   1 c 
ATOM   27 H HG11 A VAL A 1 2 ? 13.668 8.469  3.397  0.500 4.837 0 2   VAL AAA HG11 1 c 
ATOM   28 H HG12 A VAL A 1 2 ? 15.219 8.297  3.694  0.500 4.922 0 2   VAL AAA HG12 1 c 
ATOM   29 H HG13 A VAL A 1 2 ? 14.148 7.839  4.775  0.500 4.803 0 2   VAL AAA HG13 1 c 
ATOM   30 H HG21 A VAL A 1 2 ? 15.262 5.514  4.730  0.500 4.277 0 2   VAL AAA HG21 1 c 
ATOM   31 H HG22 A VAL A 1 2 ? 16.269 6.050  3.625  0.500 4.266 0 2   VAL AAA HG22 1 c 
ATOM   32 H HG23 A VAL A 1 2 ? 15.386 4.761  3.337  0.500 4.266 0 2   VAL AAA HG23 1 c 
ATOM   33 N N    A GLY A 1 3 ? 10.911 7.239  3.659  0.500 3.872 0 3   GLY AAA N    1 ? 
ATOM   34 C CA   A GLY A 1 3 ? 9.728  7.951  3.188  0.500 4.211 0 3   GLY AAA CA   1 ? 
ATOM   35 C C    A GLY A 1 3 ? 8.482  7.428  3.877  0.500 3.808 0 3   GLY AAA C    1 ? 
ATOM   36 O O    A GLY A 1 3 ? 8.517  6.499  4.683  0.500 4.824 0 3   GLY AAA O    1 ? 
ATOM   37 H H    A GLY A 1 3 ? 10.984 7.160  4.563  0.500 3.858 0 3   GLY AAA H    1 c 
ATOM   38 H HA2  A GLY A 1 3 ? 9.832  8.917  3.377  0.500 3.929 0 3   GLY AAA HA2  1 c 
ATOM   39 H HA3  A GLY A 1 3 ? 9.643  7.829  2.209  0.500 4.087 0 3   GLY AAA HA3  1 c 
ATOM   40 N N    A GLY A 1 4 ? 7.359  8.054  3.557  0.500 4.579 0 4   GLY AAA N    1 ? 
ATOM   41 C CA   A GLY A 1 4 ? 6.081  7.531  3.982  0.500 4.411 0 4   GLY AAA CA   1 ? 
ATOM   42 C C    A GLY A 1 4 ? 4.995  7.973  3.023  0.500 4.496 0 4   GLY AAA C    1 ? 
ATOM   43 O O    A GLY A 1 4 ? 5.159  8.979  2.324  0.500 4.980 0 4   GLY AAA O    1 ? 
ATOM   44 H H    A GLY A 1 4 ? 7.333  8.822  3.068  0.500 4.374 0 4   GLY AAA H    1 c 
ATOM   45 H HA2  A GLY A 1 4 ? 6.123  6.542  4.007  0.500 4.306 0 4   GLY AAA HA2  1 c 
ATOM   46 H HA3  A GLY A 1 4 ? 5.877  7.863  4.893  0.500 4.524 0 4   GLY AAA HA3  1 c 
HETATM 47 N N    B DVA A 1 5 ? 3.930  7.178  3.023  0.500 4.980 0 5   DVA AAA N    1 ? 
HETATM 48 C CA   B DVA A 1 5 ? 2.850  7.322  2.064  0.500 5.056 0 5   DVA AAA CA   1 ? 
HETATM 49 C CB   B DVA A 1 5 ? 1.529  7.759  2.721  0.500 5.501 0 5   DVA AAA CB   1 ? 
HETATM 50 C CG1  B DVA A 1 5 ? 0.398  7.870  1.690  0.500 5.932 0 5   DVA AAA CG1  1 ? 
HETATM 51 C CG2  B DVA A 1 5 ? 1.690  9.094  3.432  0.500 5.816 0 5   DVA AAA CG2  1 ? 
HETATM 52 C C    B DVA A 1 5 ? 2.791  6.030  1.283  0.500 4.582 0 5   DVA AAA C    1 ? 
HETATM 53 O O    B DVA A 1 5 ? 3.073  6.062  0.087  0.500 6.648 0 5   DVA AAA O    1 ? 
HETATM 54 H H    B DVA A 1 5 ? 3.867  6.446  3.715  0.500 4.756 0 5   DVA AAA H    1 c 
HETATM 55 H HA   B DVA A 1 5 ? 3.109  8.025  1.441  0.500 4.945 0 5   DVA AAA HA   1 c 
HETATM 56 H HB   B DVA A 1 5 ? 1.278  7.076  3.390  0.500 5.424 0 5   DVA AAA HB   1 c 
HETATM 57 H HG11 B DVA A 1 5 ? -0.427 8.125  2.139  0.500 5.927 0 5   DVA AAA HG11 1 c 
HETATM 58 H HG12 B DVA A 1 5 ? 0.275  7.012  1.249  0.500 5.795 0 5   DVA AAA HG12 1 c 
HETATM 59 H HG13 B DVA A 1 5 ? 0.627  8.545  1.028  0.500 5.922 0 5   DVA AAA HG13 1 c 
HETATM 60 H HG21 B DVA A 1 5 ? 0.849  9.342  3.853  0.500 5.709 0 5   DVA AAA HG21 1 c 
HETATM 61 H HG22 B DVA A 1 5 ? 1.942  9.778  2.787  0.500 5.835 0 5   DVA AAA HG22 1 c 
HETATM 62 H HG23 B DVA A 1 5 ? 2.383  9.020  4.111  0.500 5.790 0 5   DVA AAA HG23 1 c 
HETATM 63 N N    B DVA A 1 6 ? 2.453  4.918  1.939  0.500 4.758 0 6   DVA AAA N    1 ? 
HETATM 64 C CA   B DVA A 1 6 ? 2.425  3.623  1.298  0.500 5.485 0 6   DVA AAA CA   1 ? 
HETATM 65 C CB   B DVA A 1 6 ? 1.059  2.940  1.472  0.500 6.311 0 6   DVA AAA CB   1 ? 
HETATM 66 C CG1  B DVA A 1 6 ? 1.025  1.616  0.719  0.500 6.635 0 6   DVA AAA CG1  1 ? 
HETATM 67 C CG2  B DVA A 1 6 ? -0.081 3.846  1.026  0.500 7.232 0 6   DVA AAA CG2  1 ? 
HETATM 68 C C    B DVA A 1 6 ? 3.535  2.776  1.896  0.500 5.459 0 6   DVA AAA C    1 ? 
HETATM 69 O O    B DVA A 1 6 ? 3.454  2.406  3.076  0.500 6.601 0 6   DVA AAA O    1 ? 
HETATM 70 H H    B DVA A 1 6 ? 2.208  4.981  2.917  0.500 4.743 0 6   DVA AAA H    1 c 
HETATM 71 H HA   B DVA A 1 6 ? 2.599  3.742  0.347  0.500 5.464 0 6   DVA AAA HA   1 c 
HETATM 72 H HB   B DVA A 1 6 ? 0.939  2.748  2.434  0.500 6.167 0 6   DVA AAA HB   1 c 
HETATM 73 H HG11 B DVA A 1 6 ? 0.156  1.196  0.839  0.500 6.519 0 6   DVA AAA HG11 1 c 
HETATM 74 H HG12 B DVA A 1 6 ? 1.719  1.028  1.064  0.500 6.619 0 6   DVA AAA HG12 1 c 
HETATM 75 H HG13 B DVA A 1 6 ? 1.178  1.777  -0.228 0.500 6.632 0 6   DVA AAA HG13 1 c 
HETATM 76 H HG21 B DVA A 1 6 ? -0.928 3.380  1.137  0.500 7.040 0 6   DVA AAA HG21 1 c 
HETATM 77 H HG22 B DVA A 1 6 ? 0.038  4.082  0.090  0.500 7.161 0 6   DVA AAA HG22 1 c 
HETATM 78 H HG23 B DVA A 1 6 ? -0.084 4.655  1.567  0.500 7.103 0 6   DVA AAA HG23 1 c 
ATOM   79 N N    B GLY A 1 7 ? 4.493  2.417  1.047  0.500 4.917 0 7   GLY AAA N    1 ? 
ATOM   80 C CA   B GLY A 1 7 ? 5.637  1.675  1.509  0.500 6.288 0 7   GLY AAA CA   1 ? 
ATOM   81 C C    B GLY A 1 7 ? 6.904  2.092  0.809  0.500 6.801 0 7   GLY AAA C    1 ? 
ATOM   82 O O    B GLY A 1 7 ? 6.935  3.088  0.063  0.500 7.114 0 7   GLY AAA O    1 ? 
ATOM   83 H H    B GLY A 1 7 ? 4.424  2.664  0.070  0.500 5.290 0 7   GLY AAA H    1 c 
ATOM   84 H HA2  B GLY A 1 7 ? 5.740  1.814  2.483  0.500 6.188 0 7   GLY AAA HA2  1 c 
ATOM   85 H HA3  B GLY A 1 7 ? 5.479  0.710  1.352  0.500 6.122 0 7   GLY AAA HA3  1 c 
ATOM   86 N N    B GLY A 1 8 ? 7.961  1.335  1.098  0.500 6.001 0 8   GLY AAA N    1 ? 
ATOM   87 C CA   B GLY A 1 8 ? 9.304  1.696  0.701  0.500 6.825 0 8   GLY AAA CA   1 ? 
ATOM   88 C C    B GLY A 1 8 ? 10.326 1.479  1.799  0.500 5.822 0 8   GLY AAA C    1 ? 
ATOM   89 O O    B GLY A 1 8 ? 10.141 0.578  2.655  0.500 6.201 0 8   GLY AAA O    1 ? 
ATOM   90 H H    B GLY A 1 8 ? 7.894  0.552  1.559  0.500 6.156 0 8   GLY AAA H    1 c 
ATOM   91 H HA2  B GLY A 1 8 ? 9.559  1.159  -0.090 0.500 6.701 0 8   GLY AAA HA2  1 c 
ATOM   92 H HA3  B GLY A 1 8 ? 9.312  2.650  0.435  0.500 6.503 0 8   GLY AAA HA3  1 c 
HETATM 93 O O    A HOH B 2 . ? 10.194 3.816  4.833  0.500 8.038 0 101 HOH AAA O    1 ? 
HETATM 94 O O    . HOH B 2 . ? 8.237  3.717  3.231  1.000 9.367 0 102 HOH AAA 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    A VAL A 1 ? 0.061 0.087 0.053 0.032 0.018  -0.028 1   VAL AAA N    
2  C CA   A VAL A 1 ? 0.068 0.075 0.046 0.035 0.021  -0.025 1   VAL AAA CA   
3  C C    A VAL A 1 ? 0.096 0.070 0.058 0.035 0.024  -0.024 1   VAL AAA C    
4  O O    A VAL A 1 ? 0.128 0.079 0.052 0.054 0.020  -0.023 1   VAL AAA O    
5  C CB   A VAL A 1 ? 0.066 0.071 0.054 0.041 0.017  -0.025 1   VAL AAA CB   
6  C CG1  A VAL A 1 ? 0.059 0.073 0.073 0.030 0.010  -0.026 1   VAL AAA CG1  
7  C CG2  A VAL A 1 ? 0.058 0.080 0.076 0.027 0.016  -0.034 1   VAL AAA CG2  
8  H H1   A VAL A 1 ? 0.065 0.083 0.053 0.035 0.021  -0.030 1   VAL AAA H1   
9  H HA   A VAL A 1 ? 0.071 0.074 0.050 0.035 0.021  -0.024 1   VAL AAA HA   
10 H HB   A VAL A 1 ? 0.064 0.073 0.058 0.035 0.017  -0.026 1   VAL AAA HB   
11 H HG11 A VAL A 1 ? 0.062 0.073 0.068 0.033 0.012  -0.026 1   VAL AAA HG11 
12 H HG12 A VAL A 1 ? 0.064 0.073 0.068 0.033 0.011  -0.026 1   VAL AAA HG12 
13 H HG13 A VAL A 1 ? 0.062 0.074 0.068 0.034 0.012  -0.027 1   VAL AAA HG13 
14 H HG21 A VAL A 1 ? 0.061 0.079 0.072 0.032 0.016  -0.033 1   VAL AAA HG21 
15 H HG22 A VAL A 1 ? 0.062 0.078 0.070 0.032 0.016  -0.032 1   VAL AAA HG22 
16 H HG23 A VAL A 1 ? 0.062 0.078 0.071 0.032 0.018  -0.032 1   VAL AAA HG23 
17 N N    A VAL A 2 ? 0.038 0.071 0.041 0.029 0.010  -0.025 2   VAL AAA N    
18 C CA   A VAL A 2 ? 0.039 0.078 0.033 0.024 0.009  -0.029 2   VAL AAA CA   
19 C C    A VAL A 2 ? 0.055 0.067 0.031 0.024 0.004  -0.032 2   VAL AAA C    
20 O O    A VAL A 2 ? 0.075 0.086 0.032 0.039 0.011  -0.031 2   VAL AAA O    
21 C CB   A VAL A 2 ? 0.039 0.080 0.048 0.027 0.018  -0.026 2   VAL AAA CB   
22 C CG1  A VAL A 2 ? 0.057 0.082 0.049 0.033 0.020  -0.030 2   VAL AAA CG1  
23 C CG2  A VAL A 2 ? 0.036 0.080 0.045 0.023 0.015  -0.030 2   VAL AAA CG2  
24 H H    A VAL A 2 ? 0.045 0.072 0.040 0.029 0.013  -0.026 2   VAL AAA H    
25 H HA   A VAL A 2 ? 0.042 0.075 0.033 0.025 0.010  -0.028 2   VAL AAA HA   
26 H HB   A VAL A 2 ? 0.041 0.080 0.047 0.027 0.016  -0.029 2   VAL AAA HB   
27 H HG11 A VAL A 2 ? 0.052 0.082 0.049 0.031 0.020  -0.030 2   VAL AAA HG11 
28 H HG12 A VAL A 2 ? 0.056 0.083 0.049 0.034 0.019  -0.029 2   VAL AAA HG12 
29 H HG13 A VAL A 2 ? 0.052 0.082 0.049 0.032 0.020  -0.029 2   VAL AAA HG13 
30 H HG21 A VAL A 2 ? 0.037 0.080 0.046 0.024 0.016  -0.029 2   VAL AAA HG21 
31 H HG22 A VAL A 2 ? 0.036 0.080 0.046 0.024 0.016  -0.029 2   VAL AAA HG22 
32 H HG23 A VAL A 2 ? 0.037 0.079 0.046 0.024 0.016  -0.029 2   VAL AAA HG23 
33 N N    A GLY A 3 ? 0.045 0.073 0.030 0.030 0.003  -0.022 3   GLY AAA N    
34 C CA   A GLY A 3 ? 0.047 0.071 0.042 0.035 0.002  -0.033 3   GLY AAA CA   
35 C C    A GLY A 3 ? 0.041 0.079 0.025 0.038 -0.000 -0.024 3   GLY AAA C    
36 O O    A GLY A 3 ? 0.038 0.095 0.050 0.025 -0.006 -0.003 3   GLY AAA O    
37 H H    A GLY A 3 ? 0.047 0.070 0.029 0.030 0.003  -0.027 3   GLY AAA H    
38 H HA2  A GLY A 3 ? 0.045 0.069 0.035 0.034 0.002  -0.029 3   GLY AAA HA2  
39 H HA3  A GLY A 3 ? 0.044 0.072 0.039 0.035 0.003  -0.029 3   GLY AAA HA3  
40 N N    A GLY A 4 ? 0.040 0.083 0.052 0.040 0.001  -0.020 4   GLY AAA N    
41 C CA   A GLY A 4 ? 0.038 0.072 0.057 0.040 -0.003 -0.026 4   GLY AAA CA   
42 C C    A GLY A 4 ? 0.037 0.090 0.043 0.042 0.003  -0.028 4   GLY AAA C    
43 O O    A GLY A 4 ? 0.032 0.087 0.070 0.027 0.000  -0.016 4   GLY AAA O    
44 H H    A GLY A 4 ? 0.040 0.081 0.046 0.040 -0.000 -0.023 4   GLY AAA H    
45 H HA2  A GLY A 4 ? 0.038 0.073 0.053 0.041 -0.000 -0.025 4   GLY AAA HA2  
46 H HA3  A GLY A 4 ? 0.038 0.078 0.056 0.041 -0.001 -0.024 4   GLY AAA HA3  
47 N N    B DVA A 5 ? 0.058 0.075 0.057 0.027 -0.002 -0.019 5   DVA AAA N    
48 C CA   B DVA A 5 ? 0.055 0.083 0.054 0.028 0.002  -0.020 5   DVA AAA CA   
49 C CB   B DVA A 5 ? 0.070 0.078 0.061 0.044 0.007  -0.019 5   DVA AAA CB   
50 C CG1  B DVA A 5 ? 0.080 0.080 0.065 0.043 -0.003 -0.027 5   DVA AAA CG1  
51 C CG2  B DVA A 5 ? 0.070 0.091 0.060 0.043 0.013  -0.031 5   DVA AAA CG2  
52 C C    B DVA A 5 ? 0.040 0.097 0.037 0.033 -0.002 -0.024 5   DVA AAA C    
53 O O    B DVA A 5 ? 0.124 0.088 0.040 0.029 0.022  -0.024 5   DVA AAA O    
54 H H    B DVA A 5 ? 0.052 0.079 0.051 0.031 0.001  -0.020 5   DVA AAA H    
55 H HA   B DVA A 5 ? 0.054 0.083 0.051 0.031 0.002  -0.020 5   DVA AAA HA   
56 H HB   B DVA A 5 ? 0.068 0.080 0.058 0.040 0.006  -0.021 5   DVA AAA HB   
57 H HG11 B DVA A 5 ? 0.080 0.080 0.065 0.043 -0.002 -0.024 5   DVA AAA HG11 
58 H HG12 B DVA A 5 ? 0.078 0.078 0.064 0.043 -0.000 -0.025 5   DVA AAA HG12 
59 H HG13 B DVA A 5 ? 0.078 0.081 0.066 0.044 -0.001 -0.026 5   DVA AAA HG13 
60 H HG21 B DVA A 5 ? 0.069 0.087 0.061 0.044 0.012  -0.027 5   DVA AAA HG21 
61 H HG22 B DVA A 5 ? 0.071 0.089 0.062 0.044 0.010  -0.029 5   DVA AAA HG22 
62 H HG23 B DVA A 5 ? 0.071 0.087 0.062 0.044 0.012  -0.027 5   DVA AAA HG23 
63 N N    B DVA A 6 ? 0.052 0.089 0.040 0.040 0.008  -0.025 6   DVA AAA N    
64 C CA   B DVA A 6 ? 0.051 0.102 0.055 0.054 -0.001 -0.039 6   DVA AAA CA   
65 C CB   B DVA A 6 ? 0.064 0.106 0.069 0.041 0.008  -0.026 6   DVA AAA CB   
66 C CG1  B DVA A 6 ? 0.064 0.106 0.082 0.033 0.009  -0.028 6   DVA AAA CG1  
67 C CG2  B DVA A 6 ? 0.057 0.130 0.089 0.048 0.005  -0.033 6   DVA AAA CG2  
68 C C    B DVA A 6 ? 0.054 0.099 0.054 0.052 0.002  -0.030 6   DVA AAA C    
69 O O    B DVA A 6 ? 0.076 0.124 0.050 0.054 0.001  -0.024 6   DVA AAA O    
70 H H    B DVA A 6 ? 0.047 0.094 0.039 0.042 0.005  -0.029 6   DVA AAA H    
71 H HA   B DVA A 6 ? 0.053 0.098 0.057 0.050 0.003  -0.033 6   DVA AAA HA   
72 H HB   B DVA A 6 ? 0.059 0.108 0.067 0.044 0.007  -0.030 6   DVA AAA HB   
73 H HG11 B DVA A 6 ? 0.063 0.106 0.079 0.035 0.009  -0.027 6   DVA AAA HG11 
74 H HG12 B DVA A 6 ? 0.065 0.107 0.079 0.034 0.009  -0.028 6   DVA AAA HG12 
75 H HG13 B DVA A 6 ? 0.064 0.107 0.081 0.035 0.008  -0.028 6   DVA AAA HG13 
76 H HG21 B DVA A 6 ? 0.061 0.123 0.084 0.047 0.006  -0.031 6   DVA AAA HG21 
77 H HG22 B DVA A 6 ? 0.060 0.123 0.090 0.046 0.005  -0.032 6   DVA AAA HG22 
78 H HG23 B DVA A 6 ? 0.060 0.125 0.085 0.046 0.006  -0.029 6   DVA AAA HG23 
79 N N    B GLY A 7 ? 0.051 0.073 0.063 0.044 -0.001 -0.037 7   GLY AAA N    
80 C CA   B GLY A 7 ? 0.064 0.088 0.087 0.049 -0.002 -0.002 7   GLY AAA CA   
81 C C    B GLY A 7 ? 0.066 0.100 0.093 0.036 0.003  -0.013 7   GLY AAA C    
82 O O    B GLY A 7 ? 0.103 0.096 0.071 0.044 -0.002 -0.027 7   GLY AAA O    
83 H H    B GLY A 7 ? 0.054 0.081 0.066 0.047 0.000  -0.029 7   GLY AAA H    
84 H HA2  B GLY A 7 ? 0.059 0.086 0.090 0.046 0.001  -0.013 7   GLY AAA HA2  
85 H HA3  B GLY A 7 ? 0.059 0.092 0.081 0.047 0.000  -0.013 7   GLY AAA HA3  
86 N N    B GLY A 8 ? 0.058 0.090 0.080 0.022 -0.008 -0.006 8   GLY AAA N    
87 C CA   B GLY A 8 ? 0.066 0.102 0.092 0.025 0.013  -0.013 8   GLY AAA CA   
88 C C    B GLY A 8 ? 0.073 0.083 0.065 0.037 0.025  -0.038 8   GLY AAA C    
89 O O    B GLY A 8 ? 0.064 0.115 0.057 0.037 0.024  -0.014 8   GLY AAA O    
90 H H    B GLY A 8 ? 0.061 0.089 0.083 0.025 -0.001 -0.006 8   GLY AAA H    
91 H HA2  B GLY A 8 ? 0.066 0.098 0.090 0.026 0.009  -0.013 8   GLY AAA HA2  
92 H HA3  B GLY A 8 ? 0.065 0.099 0.083 0.028 0.011  -0.019 8   GLY AAA HA3  
93 O O    A HOH B . ? 0.091 0.111 0.103 0.019 -0.030 -0.008 101 HOH AAA O    
94 O O    . HOH B . ? 0.161 0.120 0.075 0.047 0.006  -0.035 102 HOH AAA O    
# 
