data_9DYW
# 
_entry.id   9DYW 
# 
_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   9DYW         pdb_00009dyw 10.2210/pdb9dyw/pdb 
WWPDB D_1000289062 ?            ?                   
# 
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                        9DYW 
_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 528.642 2  ? ? ? ? 
2 water   nat water  18.015  10 ? ? ? ? 
# 
_entity_poly.entity_id                      1 
_entity_poly.type                           'polypeptide(L)' 
_entity_poly.nstd_linkage                   no 
_entity_poly.nstd_monomer                   no 
_entity_poly.pdbx_seq_one_letter_code       VVGGVV 
_entity_poly.pdbx_seq_one_letter_code_can   VVGGVV 
_entity_poly.pdbx_strand_id                 A,B 
_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 VAL n 
1 6 VAL n 
# 
_pdbx_entity_src_syn.entity_id              1 
_pdbx_entity_src_syn.pdbx_src_id            1 
_pdbx_entity_src_syn.pdbx_alt_source_flag   sample 
_pdbx_entity_src_syn.pdbx_beg_seq_num       1 
_pdbx_entity_src_syn.pdbx_end_seq_num       6 
_pdbx_entity_src_syn.organism_scientific    'synthetic construct' 
_pdbx_entity_src_syn.organism_common_name   ? 
_pdbx_entity_src_syn.ncbi_taxonomy_id       32630 
_pdbx_entity_src_syn.details                ? 
# 
loop_
_chem_comp.id 
_chem_comp.type 
_chem_comp.mon_nstd_flag 
_chem_comp.name 
_chem_comp.pdbx_synonyms 
_chem_comp.formula 
_chem_comp.formula_weight 
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 A . n 
A 1 2 VAL 2 2 2 VAL VAL A . n 
A 1 3 GLY 3 3 3 GLY GLY A . n 
A 1 4 GLY 4 4 4 GLY GLY A . n 
A 1 5 VAL 5 5 5 VAL VAL A . n 
A 1 6 VAL 6 6 6 VAL VAL A . n 
B 1 1 VAL 1 1 1 VAL VAL B . n 
B 1 2 VAL 2 2 2 VAL VAL B . n 
B 1 3 GLY 3 3 3 GLY GLY B . n 
B 1 4 GLY 4 4 4 GLY GLY B . n 
B 1 5 VAL 5 5 5 VAL VAL B . n 
B 1 6 VAL 6 6 6 VAL VAL B . n 
# 
loop_
_pdbx_nonpoly_scheme.asym_id 
_pdbx_nonpoly_scheme.entity_id 
_pdbx_nonpoly_scheme.mon_id 
_pdbx_nonpoly_scheme.ndb_seq_num 
_pdbx_nonpoly_scheme.pdb_seq_num 
_pdbx_nonpoly_scheme.auth_seq_num 
_pdbx_nonpoly_scheme.pdb_mon_id 
_pdbx_nonpoly_scheme.auth_mon_id 
_pdbx_nonpoly_scheme.pdb_strand_id 
_pdbx_nonpoly_scheme.pdb_ins_code 
C 2 HOH 1 101 16 HOH HOH A . 
C 2 HOH 2 102 18 HOH HOH A . 
C 2 HOH 3 103 19 HOH HOH A . 
D 2 HOH 1 101 15 HOH HOH B . 
D 2 HOH 2 102 12 HOH HOH B . 
D 2 HOH 3 103 17 HOH HOH B . 
D 2 HOH 4 104 17 HOH HOH B . 
D 2 HOH 5 105 14 HOH HOH B . 
D 2 HOH 6 106 13 HOH HOH B . 
D 2 HOH 7 107 11 HOH HOH B . 
# 
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 ? ? ? 20230630 2 
? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? XDS    ? ? ? 20230630 3 
? phasing          ? ? ? ? ? ? ? ? ? ? ? SHELXD ? ? ? 2013/2   4 
# 
_cell.angle_alpha                  88.665 
_cell.angle_alpha_esd              ? 
_cell.angle_beta                   92.764 
_cell.angle_beta_esd               ? 
_cell.angle_gamma                  103.947 
_cell.angle_gamma_esd              ? 
_cell.entry_id                     9DYW 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     22.950 
_cell.length_a_esd                 ? 
_cell.length_b                     15.490 
_cell.length_b_esd                 ? 
_cell.length_c                     9.520 
_cell.length_c_esd                 ? 
_cell.volume                       ? 
_cell.volume_esd                   ? 
_cell.Z_PDB                        4 
_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                         9DYW 
_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                   9DYW 
_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             1.55 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          20.72 
_exptl_crystal.description                  needle 
_exptl_crystal.F_000                        ? 
_exptl_crystal.id                           1 
_exptl_crystal.preparation                  ? 
_exptl_crystal.size_max                     ? 
_exptl_crystal.size_mid                     ? 
_exptl_crystal.size_min                     ? 
_exptl_crystal.size_rad                     ? 
_exptl_crystal.colour_lustre                ? 
_exptl_crystal.colour_modifier              ? 
_exptl_crystal.colour_primary               ? 
_exptl_crystal.density_meas                 ? 
_exptl_crystal.density_meas_esd             ? 
_exptl_crystal.density_meas_gt              ? 
_exptl_crystal.density_meas_lt              ? 
_exptl_crystal.density_meas_temp            ? 
_exptl_crystal.density_meas_temp_esd        ? 
_exptl_crystal.density_meas_temp_gt         ? 
_exptl_crystal.density_meas_temp_lt         ? 
_exptl_crystal.pdbx_crystal_image_url       ? 
_exptl_crystal.pdbx_crystal_image_format    ? 
_exptl_crystal.pdbx_mosaicity               ? 
_exptl_crystal.pdbx_mosaicity_esd           ? 
_exptl_crystal.pdbx_mosaic_method           ? 
_exptl_crystal.pdbx_mosaic_block_size       ? 
_exptl_crystal.pdbx_mosaic_block_size_esd   ? 
# 
_exptl_crystal_grow.apparatus       ? 
_exptl_crystal_grow.atmosphere      ? 
_exptl_crystal_grow.crystal_id      1 
_exptl_crystal_grow.details         ? 
_exptl_crystal_grow.method          'BATCH MODE' 
_exptl_crystal_grow.method_ref      ? 
_exptl_crystal_grow.pH              3 
_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    '20% hexafluoroisopropanol in water' 
_exptl_crystal_grow.pdbx_pH_range   ? 
_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         2023-10-08 
_diffrn_detector.pdbx_frequency               ? 
_diffrn_detector.id                           ? 
_diffrn_detector.number_of_axes               ? 
# 
_diffrn_radiation.collimation                      ? 
_diffrn_radiation.diffrn_id                        1 
_diffrn_radiation.filter_edge                      ? 
_diffrn_radiation.inhomogeneity                    ? 
_diffrn_radiation.monochromator                    ? 
_diffrn_radiation.polarisn_norm                    ? 
_diffrn_radiation.polarisn_ratio                   ? 
_diffrn_radiation.probe                            ? 
_diffrn_radiation.type                             ? 
_diffrn_radiation.xray_symbol                      ? 
_diffrn_radiation.wavelength_id                    1 
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l   M 
_diffrn_radiation.pdbx_wavelength_list             ? 
_diffrn_radiation.pdbx_wavelength                  ? 
_diffrn_radiation.pdbx_diffrn_protocol             'SINGLE WAVELENGTH' 
_diffrn_radiation.pdbx_analyzer                    ? 
_diffrn_radiation.pdbx_scattering_type             x-ray 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.979330 
_diffrn_radiation_wavelength.wt           1.0 
# 
_diffrn_source.current                     ? 
_diffrn_source.details                     ? 
_diffrn_source.diffrn_id                   1 
_diffrn_source.power                       ? 
_diffrn_source.size                        ? 
_diffrn_source.source                      SYNCHROTRON 
_diffrn_source.target                      ? 
_diffrn_source.type                        'NSLS-II BEAMLINE 17-ID-2' 
_diffrn_source.voltage                     ? 
_diffrn_source.take-off_angle              ? 
_diffrn_source.pdbx_wavelength_list        0.979330 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   17-ID-2 
_diffrn_source.pdbx_synchrotron_site       NSLS-II 
# 
_reflns.B_iso_Wilson_estimate                          ? 
_reflns.entry_id                                       9DYW 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              1.1 
_reflns.d_resolution_low                               15.03 
_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                                     4615 
_reflns.observed_criterion                             ? 
_reflns.observed_criterion_F_max                       ? 
_reflns.observed_criterion_F_min                       ? 
_reflns.observed_criterion_I_max                       ? 
_reflns.observed_criterion_I_min                       ? 
_reflns.observed_criterion_sigma_F                     ? 
_reflns.observed_criterion_sigma_I                     ? 
_reflns.percent_possible_obs                           89.4 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                2.7 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          3.96 
_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                                0.19 
_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                                   0.981 
_reflns.pdbx_CC_star                                   ? 
_reflns.pdbx_R_split                                   ? 
_reflns.pdbx_Rmerge_I_obs                              0.155 
_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  ? ? ? ? ? ? 211 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.362 ? ? 1  1 0.853 ? ? ? ? 0.28  ? ? ? ? ? ? ? ? ? 
1.13 1.16  ? ? ? ? ? ? 303 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.332 ? ? 2  1 0.927 ? ? ? ? 0.262 ? ? ? ? ? ? ? ? ? 
1.16 1.19  ? ? ? ? ? ? 300 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.286 ? ? 3  1 0.961 ? ? ? ? 0.228 ? ? ? ? ? ? ? ? ? 
1.19 1.23  ? ? ? ? ? ? 312 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.318 ? ? 4  1 0.906 ? ? ? ? 0.256 ? ? ? ? ? ? ? ? ? 
1.23 1.27  ? ? ? ? ? ? 308 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.288 ? ? 5  1 0.926 ? ? ? ? 0.23  ? ? ? ? ? ? ? ? ? 
1.27 1.32  ? ? ? ? ? ? 304 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.3   ? ? 6  1 0.877 ? ? ? ? 0.243 ? ? ? ? ? ? ? ? ? 
1.32 1.36  ? ? ? ? ? ? 307 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.29  ? ? 7  1 0.916 ? ? ? ? 0.236 ? ? ? ? ? ? ? ? ? 
1.36 1.42  ? ? ? ? ? ? 275 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.271 ? ? 8  1 0.92  ? ? ? ? 0.22  ? ? ? ? ? ? ? ? ? 
1.42 1.48  ? ? ? ? ? ? 276 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.245 ? ? 9  1 0.936 ? ? ? ? 0.197 ? ? ? ? ? ? ? ? ? 
1.48 1.56  ? ? ? ? ? ? 269 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.248 ? ? 10 1 0.945 ? ? ? ? 0.202 ? ? ? ? ? ? ? ? ? 
1.56 1.64  ? ? ? ? ? ? 257 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.259 ? ? 11 1 0.894 ? ? ? ? 0.211 ? ? ? ? ? ? ? ? ? 
1.64 1.74  ? ? ? ? ? ? 231 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.212 ? ? 12 1 0.965 ? ? ? ? 0.171 ? ? ? ? ? ? ? ? ? 
1.74 1.86  ? ? ? ? ? ? 233 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.21  ? ? 13 1 0.958 ? ? ? ? 0.172 ? ? ? ? ? ? ? ? ? 
1.86 2.01  ? ? ? ? ? ? 209 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.197 ? ? 14 1 0.949 ? ? ? ? 0.161 ? ? ? ? ? ? ? ? ? 
2.01 2.2   ? ? ? ? ? ? 196 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.194 ? ? 15 1 0.963 ? ? ? ? 0.16  ? ? ? ? ? ? ? ? ? 
2.20 2.46  ? ? ? ? ? ? 171 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.173 ? ? 16 1 0.955 ? ? ? ? 0.143 ? ? ? ? ? ? ? ? ? 
2.46 2.84  ? ? ? ? ? ? 153 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.173 ? ? 17 1 0.98  ? ? ? ? 0.137 ? ? ? ? ? ? ? ? ? 
2.84 3.48  ? ? ? ? ? ? 137 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.173 ? ? 18 1 0.977 ? ? ? ? 0.144 ? ? ? ? ? ? ? ? ? 
3.48 4.92  ? ? ? ? ? ? 110 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.144 ? ? 19 1 0.986 ? ? ? ? 0.116 ? ? ? ? ? ? ? ? ? 
4.92 15.03 ? ? ? ? ? ? 53  ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.14  ? ? 20 1 0.992 ? ? ? ? 0.112 ? ? ? ? ? ? ? ? ? 
# 
_refine.aniso_B[1][1]                            0.006 
_refine.aniso_B[1][2]                            -0.111 
_refine.aniso_B[1][3]                            -0.030 
_refine.aniso_B[2][2]                            0.524 
_refine.aniso_B[2][3]                            0.157 
_refine.aniso_B[3][3]                            -0.533 
_refine.B_iso_max                                ? 
_refine.B_iso_mean                               6.533 
_refine.B_iso_min                                ? 
_refine.correlation_coeff_Fo_to_Fc               0.975 
_refine.correlation_coeff_Fo_to_Fc_free          0.975 
_refine.details                                  'Hydrogens have been added in their riding positions' 
_refine.diff_density_max                         ? 
_refine.diff_density_max_esd                     ? 
_refine.diff_density_min                         ? 
_refine.diff_density_min_esd                     ? 
_refine.diff_density_rms                         ? 
_refine.diff_density_rms_esd                     ? 
_refine.entry_id                                 9DYW 
_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                            1.100 
_refine.ls_d_res_low                             15.03 
_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                     4615 
_refine.ls_number_reflns_R_free                  462 
_refine.ls_number_reflns_R_work                  4153 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    89.438 
_refine.ls_percent_reflns_R_free                 10.011 
_refine.ls_R_factor_all                          0.152 
_refine.ls_R_factor_obs                          ? 
_refine.ls_R_factor_R_free                       0.1672 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.1508 
_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                       0.029 
_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                             0.632 
_refine.overall_SU_ML                            0.014 
_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                       1.100 
_refine_hist.d_res_low                        15.03 
_refine_hist.number_atoms_solvent             10 
_refine_hist.number_atoms_total               84 
_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        74 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         0 
_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' ? 0.013 0.013  77  ? r_bond_refined_d               ? ? 
'X-RAY DIFFRACTION' ? 0.007 0.017  96  ? r_bond_other_d                 ? ? 
'X-RAY DIFFRACTION' ? 1.958 1.611  107 ? r_angle_refined_deg            ? ? 
'X-RAY DIFFRACTION' ? 1.364 1.628  215 ? r_angle_other_deg              ? ? 
'X-RAY DIFFRACTION' ? 7.268 5.000  12  ? r_dihedral_angle_1_deg         ? ? 
'X-RAY DIFFRACTION' ? 8.558 15.000 9   ? r_dihedral_angle_3_deg         ? ? 
'X-RAY DIFFRACTION' ? 0.062 0.200  9   ? r_chiral_restr                 ? ? 
'X-RAY DIFFRACTION' ? 0.006 0.020  93  ? r_gen_planes_refined           ? ? 
'X-RAY DIFFRACTION' ? 0.001 0.020  11  ? r_gen_planes_other             ? ? 
'X-RAY DIFFRACTION' ? 0.072 0.200  12  ? r_nbd_refined                  ? ? 
'X-RAY DIFFRACTION' ? 0.141 0.200  75  ? r_symmetry_nbd_other           ? ? 
'X-RAY DIFFRACTION' ? 0.134 0.200  43  ? r_nbtor_refined                ? ? 
'X-RAY DIFFRACTION' ? 0.079 0.200  54  ? r_symmetry_nbtor_other         ? ? 
'X-RAY DIFFRACTION' ? 0.062 0.200  7   ? r_xyhbond_nbd_refined          ? ? 
'X-RAY DIFFRACTION' ? 0.027 0.200  2   ? r_symmetry_nbd_refined         ? ? 
'X-RAY DIFFRACTION' ? 0.096 0.200  29  ? r_nbd_other                    ? ? 
'X-RAY DIFFRACTION' ? 0.118 0.200  7   ? r_symmetry_xyhbond_nbd_refined ? ? 
'X-RAY DIFFRACTION' ? 0.492 0.588  48  ? r_mcbond_it                    ? ? 
'X-RAY DIFFRACTION' ? 0.497 0.586  47  ? r_mcbond_other                 ? ? 
'X-RAY DIFFRACTION' ? 0.654 0.891  57  ? r_mcangle_it                   ? ? 
'X-RAY DIFFRACTION' ? 0.648 0.892  58  ? r_mcangle_other                ? ? 
'X-RAY DIFFRACTION' ? 0.618 0.689  29  ? r_scbond_it                    ? ? 
'X-RAY DIFFRACTION' ? 0.615 0.693  29  ? r_scbond_other                 ? ? 
'X-RAY DIFFRACTION' ? 0.806 1.009  49  ? r_scangle_it                   ? ? 
'X-RAY DIFFRACTION' ? 0.806 1.011  49  ? r_scangle_other                ? ? 
'X-RAY DIFFRACTION' ? 1.236 8.729  78  ? r_lrange_it                    ? ? 
'X-RAY DIFFRACTION' ? 1.240 8.637  77  ? r_lrange_other                 ? ? 
'X-RAY DIFFRACTION' ? 1.336 3.000  173 ? 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' 1.100 1.229 . . 112 1002 76.4585 . . . . 0.201 . . . . . . . . . . . 0.174 
'X-RAY DIFFRACTION' 1.229 1.418 . . 120 1080 92.6641 . . . . 0.178 . . . . . . . . . . . 0.201 
'X-RAY DIFFRACTION' 1.418 1.733 . . 101 915  94.4238 . . . . 0.138 . . . . . . . . . . . 0.162 
'X-RAY DIFFRACTION' 1.733 2.434 . . 82  740  95.8042 . . . . 0.127 . . . . . . . . . . . 0.157 
'X-RAY DIFFRACTION' 2.434 15.03 . . 47  416  97.8858 . . . . 0.147 . . . . . . . . . . . 0.158 
# 
_struct.entry_id                     9DYW 
_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        9DYW 
_struct_keywords.text            'rippled sheet, racemic mixture, PROTEIN FIBRIL' 
_struct_keywords.pdbx_keywords   'PROTEIN FIBRIL' 
# 
loop_
_struct_asym.id 
_struct_asym.pdbx_blank_PDB_chainid_flag 
_struct_asym.pdbx_modified 
_struct_asym.entity_id 
_struct_asym.details 
A N N 1 ? 
B N N 1 ? 
C N N 2 ? 
D N N 2 ? 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    PDB 
_struct_ref.db_code                    9DYW 
_struct_ref.pdbx_db_accession          9DYW 
_struct_ref.pdbx_db_isoform            ? 
_struct_ref.entity_id                  1 
_struct_ref.pdbx_seq_one_letter_code   ? 
_struct_ref.pdbx_align_begin           1 
# 
loop_
_struct_ref_seq.align_id 
_struct_ref_seq.ref_id 
_struct_ref_seq.pdbx_PDB_id_code 
_struct_ref_seq.pdbx_strand_id 
_struct_ref_seq.seq_align_beg 
_struct_ref_seq.pdbx_seq_align_beg_ins_code 
_struct_ref_seq.seq_align_end 
_struct_ref_seq.pdbx_seq_align_end_ins_code 
_struct_ref_seq.pdbx_db_accession 
_struct_ref_seq.db_align_beg 
_struct_ref_seq.pdbx_db_align_beg_ins_code 
_struct_ref_seq.db_align_end 
_struct_ref_seq.pdbx_db_align_end_ins_code 
_struct_ref_seq.pdbx_auth_seq_align_beg 
_struct_ref_seq.pdbx_auth_seq_align_end 
1 1 9DYW A 1 ? 6 ? 9DYW 1 ? 6 ? 1 6 
2 1 9DYW B 1 ? 6 ? 9DYW 1 ? 6 ? 1 6 
# 
loop_
_pdbx_struct_assembly.id 
_pdbx_struct_assembly.details 
_pdbx_struct_assembly.method_details 
_pdbx_struct_assembly.oligomeric_details 
_pdbx_struct_assembly.oligomeric_count 
1 author_defined_assembly ? tetrameric 4 
2 author_defined_assembly ? tetrameric 4 
# 
loop_
_pdbx_struct_assembly_gen.assembly_id 
_pdbx_struct_assembly_gen.oper_expression 
_pdbx_struct_assembly_gen.asym_id_list 
1 1 A,C 
1 2 A,C 
1 3 A,C 
1 4 A,C 
2 1 B,D 
2 2 B,D 
2 3 B,D 
2 4 B,D 
# 
loop_
_pdbx_struct_assembly_auth_evidence.id 
_pdbx_struct_assembly_auth_evidence.assembly_id 
_pdbx_struct_assembly_auth_evidence.experimental_support 
_pdbx_struct_assembly_auth_evidence.details 
1 1 none ? 
2 2 none ? 
# 
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 3.7334655535  0.0000000000 1.0000000000 
0.0000000000 -15.0333407784 0.0000000000 0.0000000000 1.0000000000 0.0000000000 
3 'crystal symmetry operation' 1_565 x,y+1,z 1.0000000000 0.0000000000 0.0000000000 -3.7334655535 0.0000000000 1.0000000000 
0.0000000000 15.0333407784  0.0000000000 0.0000000000 1.0000000000 0.0000000000 
4 'crystal symmetry operation' 1_535 x,y-2,z 1.0000000000 0.0000000000 0.0000000000 7.4669311071  0.0000000000 1.0000000000 
0.0000000000 -30.0666815569 0.0000000000 0.0000000000 1.0000000000 0.0000000000 
# 
_pdbx_entry_details.entry_id                   9DYW 
_pdbx_entry_details.compound_details           ? 
_pdbx_entry_details.source_details             ? 
_pdbx_entry_details.nonpolymer_details         ? 
_pdbx_entry_details.sequence_details           ? 
_pdbx_entry_details.has_ligand_of_interest     ? 
_pdbx_entry_details.has_protein_modification   N 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_ordinal 
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 
HOH O    O N N 11 
HOH H1   H N N 12 
HOH H2   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 
# 
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  
HOH O   H1   sing N N 10 
HOH O   H2   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 
# 
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                    9DYW 
_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]   0.043573 
_atom_sites.fract_transf_matrix[1][2]   0.010821 
_atom_sites.fract_transf_matrix[1][3]   0.001973 
_atom_sites.fract_transf_matrix[2][1]   0.000000 
_atom_sites.fract_transf_matrix[2][2]   0.066519 
_atom_sites.fract_transf_matrix[2][3]   -0.000801 
_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]   0.105172 
_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    . VAL A 1 1 ? 8.891   2.224  1.570  1.000 5.569  0 1   VAL A N    1 ? 
ATOM   2   C CA   . VAL A 1 1 ? 7.594   2.330  2.300  1.000 5.192  0 1   VAL A CA   1 ? 
ATOM   3   C C    . VAL A 1 1 ? 6.563   1.564  1.486  1.000 5.813  0 1   VAL A C    1 ? 
ATOM   4   O O    . VAL A 1 1 ? 6.760   1.356  0.279  1.000 7.168  0 1   VAL A O    1 ? 
ATOM   5   C CB   . VAL A 1 1 ? 7.147   3.776  2.524  1.000 5.723  0 1   VAL A CB   1 ? 
ATOM   6   C CG1  . VAL A 1 1 ? 7.938   4.432  3.644  1.000 6.123  0 1   VAL A CG1  1 ? 
ATOM   7   C CG2  . VAL A 1 1 ? 7.195   4.597  1.243  1.000 6.672  0 1   VAL A CG2  1 ? 
ATOM   8   H H1   . VAL A 1 1 ? 9.461   2.902  1.845  1.000 5.564  0 1   VAL A H1   1 c 
ATOM   9   H H2   . VAL A 1 1 ? 8.735   2.299  0.606  1.000 5.559  0 1   VAL A H2   1 c 
ATOM   10  H H3   . VAL A 1 1 ? 9.297   1.355  1.769  1.000 5.507  0 1   VAL A H3   1 c 
ATOM   11  H HA   . VAL A 1 1 ? 7.694   1.898  3.166  1.000 5.318  0 1   VAL A HA   1 c 
ATOM   12  H HB   . VAL A 1 1 ? 6.203   3.742  2.818  1.000 5.748  0 1   VAL A HB   1 c 
ATOM   13  H HG11 . VAL A 1 1 ? 7.640   4.075  4.504  1.000 6.151  0 1   VAL A HG11 1 c 
ATOM   14  H HG12 . VAL A 1 1 ? 7.791   5.398  3.624  1.000 6.034  0 1   VAL A HG12 1 c 
ATOM   15  H HG13 . VAL A 1 1 ? 8.889   4.245  3.526  1.000 6.049  0 1   VAL A HG13 1 c 
ATOM   16  H HG21 . VAL A 1 1 ? 8.098   4.586  0.881  1.000 6.495  0 1   VAL A HG21 1 c 
ATOM   17  H HG22 . VAL A 1 1 ? 6.936   5.515  1.436  1.000 6.455  0 1   VAL A HG22 1 c 
ATOM   18  H HG23 . VAL A 1 1 ? 6.580   4.220  0.590  1.000 6.538  0 1   VAL A HG23 1 c 
ATOM   19  N N    . VAL A 1 2 ? 5.477   1.189  2.143  1.000 6.072  0 2   VAL A N    1 ? 
ATOM   20  C CA   A VAL A 1 2 ? 4.363   0.494  1.455  0.500 6.368  0 2   VAL A CA   1 ? 
ATOM   21  C CA   B VAL A 1 2 ? 4.351   0.505  1.473  0.500 6.394  0 2   VAL A CA   1 ? 
ATOM   22  C C    . VAL A 1 2 ? 3.041   1.080  1.972  1.000 6.022  0 2   VAL A C    1 ? 
ATOM   23  O O    . VAL A 1 2 ? 2.930   1.438  3.158  1.000 7.610  0 2   VAL A O    1 ? 
ATOM   24  C CB   A VAL A 1 2 ? 4.479   -1.040 1.624  0.500 7.339  0 2   VAL A CB   1 ? 
ATOM   25  C CB   B VAL A 1 2 ? 4.359   -1.006 1.721  0.500 7.322  0 2   VAL A CB   1 ? 
ATOM   26  C CG1  A VAL A 1 2 ? 4.199   -1.485 3.051  0.500 7.281  0 2   VAL A CG1  1 ? 
ATOM   27  C CG1  B VAL A 1 2 ? 5.461   -1.631 0.925  0.500 7.568  0 2   VAL A CG1  1 ? 
ATOM   28  C CG2  A VAL A 1 2 ? 3.620   -1.851 0.657  0.500 7.088  0 2   VAL A CG2  1 ? 
ATOM   29  C CG2  B VAL A 1 2 ? 4.493   -1.373 3.194  0.500 7.293  0 2   VAL A CG2  1 ? 
ATOM   30  H H    . VAL A 1 2 ? 5.334   1.325  3.039  1.000 6.061  0 2   VAL A H    1 c 
ATOM   31  H HA   A VAL A 1 2 ? 4.427   0.693  0.505  0.500 6.364  0 2   VAL A HA   1 c 
ATOM   32  H HA   B VAL A 1 2 ? 4.415   0.665  0.515  0.500 6.381  0 2   VAL A HA   1 c 
ATOM   33  H HB   A VAL A 1 2 ? 5.421   -1.273 1.431  0.500 7.181  0 2   VAL A HB   1 c 
ATOM   34  H HB   B VAL A 1 2 ? 3.499   -1.370 1.393  0.500 7.149  0 2   VAL A HB   1 c 
ATOM   35  H HG11 A VAL A 1 2 ? 4.573   -0.831 3.676  0.500 7.255  0 2   VAL A HG11 1 c 
ATOM   36  H HG11 B VAL A 1 2 ? 5.360   -1.390 -0.013 0.500 7.495  0 2   VAL A HG11 1 c 
ATOM   37  H HG12 A VAL A 1 2 ? 4.612   -2.359 3.206  0.500 7.241  0 2   VAL A HG12 1 c 
ATOM   38  H HG12 B VAL A 1 2 ? 5.421   -2.599 1.017  0.500 7.539  0 2   VAL A HG12 1 c 
ATOM   39  H HG13 A VAL A 1 2 ? 3.232   -1.551 3.187  0.500 7.295  0 2   VAL A HG13 1 c 
ATOM   40  H HG13 B VAL A 1 2 ? 6.320   -1.309 1.250  0.500 7.568  0 2   VAL A HG13 1 c 
ATOM   41  H HG21 A VAL A 1 2 ? 2.697   -1.547 0.709  0.500 7.108  0 2   VAL A HG21 1 c 
ATOM   42  H HG21 B VAL A 1 2 ? 5.312   -0.988 3.552  0.500 7.294  0 2   VAL A HG21 1 c 
ATOM   43  H HG22 A VAL A 1 2 ? 3.665   -2.794 0.895  0.500 7.126  0 2   VAL A HG22 1 c 
ATOM   44  H HG22 B VAL A 1 2 ? 4.525   -2.341 3.285  0.500 7.250  0 2   VAL A HG22 1 c 
ATOM   45  H HG23 A VAL A 1 2 ? 3.950   -1.730 -0.251 0.500 7.132  0 2   VAL A HG23 1 c 
ATOM   46  H HG23 B VAL A 1 2 ? 3.729   -1.028 3.688  0.500 7.275  0 2   VAL A HG23 1 c 
ATOM   47  N N    . GLY A 1 3 ? 2.057   1.107  1.093  1.000 5.876  0 3   GLY A N    1 ? 
ATOM   48  C CA   . GLY A 1 3 ? 0.702   1.485  1.486  1.000 6.262  0 3   GLY A CA   1 ? 
ATOM   49  C C    . GLY A 1 3 ? 0.029   0.370  2.256  1.000 6.236  0 3   GLY A C    1 ? 
ATOM   50  O O    . GLY A 1 3 ? 0.339   -0.795 2.062  1.000 10.356 0 3   GLY A O    1 ? 
ATOM   51  H H    . GLY A 1 3 ? 2.168   0.893  0.207  1.000 5.899  0 3   GLY A H    1 c 
ATOM   52  H HA2  . GLY A 1 3 ? 0.740   2.300  2.045  1.000 6.153  0 3   GLY A HA2  1 c 
ATOM   53  H HA3  . GLY A 1 3 ? 0.178   1.688  0.673  1.000 6.243  0 3   GLY A HA3  1 c 
ATOM   54  N N    . GLY A 1 4 ? -0.939  0.755  3.068  1.000 6.290  0 4   GLY A N    1 ? 
ATOM   55  C CA   . GLY A 1 4 ? -1.825  -0.188 3.740  1.000 6.354  0 4   GLY A CA   1 ? 
ATOM   56  C C    . GLY A 1 4 ? -2.927  -0.667 2.820  1.000 5.740  0 4   GLY A C    1 ? 
ATOM   57  O O    . GLY A 1 4 ? -2.921  -0.376 1.610  1.000 6.428  0 4   GLY A O    1 ? 
ATOM   58  H H    . GLY A 1 4 ? -1.105  1.638  3.252  1.000 6.215  0 4   GLY A H    1 c 
ATOM   59  H HA2  . GLY A 1 4 ? -1.297  -0.963 4.053  1.000 6.323  0 4   GLY A HA2  1 c 
ATOM   60  H HA3  . GLY A 1 4 ? -2.226  0.253  4.530  1.000 6.358  0 4   GLY A HA3  1 c 
ATOM   61  N N    . VAL A 1 5 ? -3.887  -1.357 3.417  1.000 5.819  0 5   VAL A N    1 ? 
ATOM   62  C CA   . VAL A 1 5 ? -4.995  -1.954 2.649  1.000 5.540  0 5   VAL A CA   1 ? 
ATOM   63  C C    . VAL A 1 5 ? -6.311  -1.632 3.345  1.000 5.266  0 5   VAL A C    1 ? 
ATOM   64  O O    . VAL A 1 5 ? -6.374  -1.534 4.581  1.000 5.841  0 5   VAL A O    1 ? 
ATOM   65  C CB   . VAL A 1 5 ? -4.823  -3.467 2.461  1.000 6.251  0 5   VAL A CB   1 ? 
ATOM   66  C CG1  . VAL A 1 5 ? -3.617  -3.785 1.578  1.000 7.099  0 5   VAL A CG1  1 ? 
ATOM   67  C CG2  . VAL A 1 5 ? -4.711  -4.196 3.796  1.000 6.498  0 5   VAL A CG2  1 ? 
ATOM   68  H H    . VAL A 1 5 ? -3.922  -1.496 4.324  1.000 5.743  0 5   VAL A H    1 c 
ATOM   69  H HA   . VAL A 1 5 ? -5.010  -1.541 1.768  1.000 5.613  0 5   VAL A HA   1 c 
ATOM   70  H HB   . VAL A 1 5 ? -5.632  -3.802 2.001  1.000 6.220  0 5   VAL A HB   1 c 
ATOM   71  H HG11 . VAL A 1 5 ? -3.701  -3.314 0.731  1.000 7.007  0 5   VAL A HG11 1 c 
ATOM   72  H HG12 . VAL A 1 5 ? -3.579  -4.744 1.413  1.000 6.883  0 5   VAL A HG12 1 c 
ATOM   73  H HG13 . VAL A 1 5 ? -2.802  -3.501 2.027  1.000 6.950  0 5   VAL A HG13 1 c 
ATOM   74  H HG21 . VAL A 1 5 ? -3.972  -3.826 4.309  1.000 6.479  0 5   VAL A HG21 1 c 
ATOM   75  H HG22 . VAL A 1 5 ? -4.550  -5.142 3.635  1.000 6.415  0 5   VAL A HG22 1 c 
ATOM   76  H HG23 . VAL A 1 5 ? -5.538  -4.090 4.297  1.000 6.442  0 5   VAL A HG23 1 c 
ATOM   77  N N    . VAL A 1 6 ? -7.352  -1.547 2.529  1.000 5.357  0 6   VAL A N    1 ? 
ATOM   78  C CA   . VAL A 1 6 ? -8.746  -1.419 3.009  1.000 5.971  0 6   VAL A CA   1 ? 
ATOM   79  C C    . VAL A 1 6 ? -9.607  -2.485 2.324  1.000 7.336  0 6   VAL A C    1 ? 
ATOM   80  O O    . VAL A 1 6 ? -9.185  -3.031 1.272  1.000 8.095  0 6   VAL A O    1 ? 
ATOM   81  C CB   . VAL A 1 6 ? -9.319  -0.008 2.790  1.000 8.249  0 6   VAL A CB   1 ? 
ATOM   82  C CG1  . VAL A 1 6 ? -8.431  1.027  3.442  1.000 9.808  0 6   VAL A CG1  1 ? 
ATOM   83  C CG2  . VAL A 1 6 ? -9.574  0.279  1.328  1.000 9.983  0 6   VAL A CG2  1 ? 
ATOM   84  O OXT  . VAL A 1 6 ? -10.706 -2.766 2.844  1.000 10.496 0 6   VAL A OXT  1 ? 
ATOM   85  H H    . VAL A 1 6 ? -7.270  -1.564 1.615  1.000 5.487  0 6   VAL A H    1 c 
ATOM   86  H HA   . VAL A 1 6 ? -8.754  -1.600 3.966  1.000 6.238  0 6   VAL A HA   1 c 
ATOM   87  H HB   . VAL A 1 6 ? -10.193 0.023  3.252  1.000 8.164  0 6   VAL A HB   1 c 
ATOM   88  H HG11 . VAL A 1 6 ? -8.194  0.733  4.341  1.000 9.676  0 6   VAL A HG11 1 c 
ATOM   89  H HG12 . VAL A 1 6 ? -8.907  1.878  3.493  1.000 9.532  0 6   VAL A HG12 1 c 
ATOM   90  H HG13 . VAL A 1 6 ? -7.620  1.140  2.912  1.000 9.309  0 6   VAL A HG13 1 c 
ATOM   91  H HG21 . VAL A 1 6 ? -8.809  -0.027 0.796  1.000 9.200  0 6   VAL A HG21 1 c 
ATOM   92  H HG22 . VAL A 1 6 ? -9.695  1.244  1.205  1.000 9.471  0 6   VAL A HG22 1 c 
ATOM   93  H HG23 . VAL A 1 6 ? -10.385 -0.191 1.039  1.000 9.752  0 6   VAL A HG23 1 c 
ATOM   94  N N    . VAL B 1 1 ? -10.801 5.004  6.364  1.000 6.465  0 1   VAL B N    1 ? 
ATOM   95  C CA   . VAL B 1 1 ? -9.660  5.200  7.268  1.000 6.133  0 1   VAL B CA   1 ? 
ATOM   96  C C    . VAL B 1 1 ? -8.681  6.172  6.620  1.000 5.892  0 1   VAL B C    1 ? 
ATOM   97  O O    . VAL B 1 1 ? -8.651  6.327  5.393  1.000 6.854  0 1   VAL B O    1 ? 
ATOM   98  C CB   . VAL B 1 1 ? -8.935  3.891  7.584  1.000 7.160  0 1   VAL B CB   1 ? 
ATOM   99  C CG1  . VAL B 1 1 ? -9.766  3.025  8.501  1.000 8.109  0 1   VAL B CG1  1 ? 
ATOM   100 C CG2  . VAL B 1 1 ? -8.540  3.146  6.321  1.000 7.704  0 1   VAL B CG2  1 ? 
ATOM   101 H H1   . VAL B 1 1 ? -11.207 4.194  6.543  1.000 6.446  0 1   VAL B H1   1 c 
ATOM   102 H H2   . VAL B 1 1 ? -10.492 5.015  5.440  1.000 6.419  0 1   VAL B H2   1 c 
ATOM   103 H H3   . VAL B 1 1 ? -11.441 5.725  6.501  1.000 6.489  0 1   VAL B H3   1 c 
ATOM   104 H HA   . VAL B 1 1 ? -9.986  5.588  8.099  1.000 6.232  0 1   VAL B HA   1 c 
ATOM   105 H HB   . VAL B 1 1 ? -8.104  4.124  8.068  1.000 7.164  0 1   VAL B HB   1 c 
ATOM   106 H HG11 . VAL B 1 1 ? -10.298 3.616  9.109  1.000 7.833  0 1   VAL B HG11 1 c 
ATOM   107 H HG12 . VAL B 1 1 ? -9.147  2.445  9.038  1.000 7.993  0 1   VAL B HG12 1 c 
ATOM   108 H HG13 . VAL B 1 1 ? -10.375 2.459  7.942  1.000 7.942  0 1   VAL B HG13 1 c 
ATOM   109 H HG21 . VAL B 1 1 ? -9.338  2.934  5.806  1.000 7.553  0 1   VAL B HG21 1 c 
ATOM   110 H HG22 . VAL B 1 1 ? -8.083  2.322  6.561  1.000 7.539  0 1   VAL B HG22 1 c 
ATOM   111 H HG23 . VAL B 1 1 ? -7.947  3.701  5.786  1.000 7.698  0 1   VAL B HG23 1 c 
ATOM   112 N N    . VAL B 1 2 ? -7.901  6.814  7.471  1.000 5.773  0 2   VAL B N    1 ? 
ATOM   113 C CA   . VAL B 1 2 ? -6.759  7.660  7.093  1.000 5.373  0 2   VAL B CA   1 ? 
ATOM   114 C C    . VAL B 1 2 ? -5.498  6.876  7.392  1.000 4.805  0 2   VAL B C    1 ? 
ATOM   115 O O    . VAL B 1 2 ? -5.287  6.449  8.534  1.000 5.342  0 2   VAL B O    1 ? 
ATOM   116 C CB   . VAL B 1 2 ? -6.809  8.962  7.881  1.000 5.990  0 2   VAL B CB   1 ? 
ATOM   117 C CG1  . VAL B 1 2 ? -5.565  9.809  7.655  1.000 6.418  0 2   VAL B CG1  1 ? 
ATOM   118 C CG2  . VAL B 1 2 ? -8.083  9.715  7.532  1.000 7.537  0 2   VAL B CG2  1 ? 
ATOM   119 H H    . VAL B 1 2 ? -8.031  6.763  8.379  1.000 5.660  0 2   VAL B H    1 c 
ATOM   120 H HA   . VAL B 1 2 ? -6.803  7.855  6.140  1.000 5.425  0 2   VAL B HA   1 c 
ATOM   121 H HB   . VAL B 1 2 ? -6.847  8.729  8.842  1.000 6.137  0 2   VAL B HB   1 c 
ATOM   122 H HG11 . VAL B 1 2 ? -4.841  9.485  8.231  1.000 6.360  0 2   VAL B HG11 1 c 
ATOM   123 H HG12 . VAL B 1 2 ? -5.762  10.744 7.873  1.000 6.307  0 2   VAL B HG12 1 c 
ATOM   124 H HG13 . VAL B 1 2 ? -5.292  9.742  6.716  1.000 6.354  0 2   VAL B HG13 1 c 
ATOM   125 H HG21 . VAL B 1 2 ? -8.169  9.777  6.563  1.000 7.138  0 2   VAL B HG21 1 c 
ATOM   126 H HG22 . VAL B 1 2 ? -8.047  10.611 7.913  1.000 7.292  0 2   VAL B HG22 1 c 
ATOM   127 H HG23 . VAL B 1 2 ? -8.851  9.240  7.896  1.000 7.206  0 2   VAL B HG23 1 c 
ATOM   128 N N    . GLY B 1 3 ? -4.682  6.678  6.362  1.000 4.973  0 3   GLY B N    1 ? 
ATOM   129 C CA   . GLY B 1 3 ? -3.445  5.909  6.492  1.000 5.452  0 3   GLY B CA   1 ? 
ATOM   130 C C    . GLY B 1 3 ? -2.327  6.702  7.139  1.000 5.148  0 3   GLY B C    1 ? 
ATOM   131 O O    . GLY B 1 3 ? -2.418  7.923  7.313  1.000 6.179  0 3   GLY B O    1 ? 
ATOM   132 H H    . GLY B 1 3 ? -4.850  7.011  5.524  1.000 5.019  0 3   GLY B H    1 c 
ATOM   133 H HA2  . GLY B 1 3 ? -3.625  5.099  7.032  1.000 5.431  0 3   GLY B HA2  1 c 
ATOM   134 H HA3  . GLY B 1 3 ? -3.158  5.615  5.593  1.000 5.400  0 3   GLY B HA3  1 c 
ATOM   135 N N    . GLY B 1 4 ? -1.243  6.010  7.435  1.000 5.227  0 4   GLY B N    1 ? 
ATOM   136 C CA   . GLY B 1 4 ? -0.103  6.670  8.049  1.000 5.250  0 4   GLY B CA   1 ? 
ATOM   137 C C    . GLY B 1 4 ? 0.712   7.469  7.045  1.000 4.928  0 4   GLY B C    1 ? 
ATOM   138 O O    . GLY B 1 4 ? 0.662   7.255  5.834  1.000 5.268  0 4   GLY B O    1 ? 
ATOM   139 H H    . GLY B 1 4 ? -1.157  5.111  7.274  1.000 5.100  0 4   GLY B H    1 c 
ATOM   140 H HA2  . GLY B 1 4 ? -0.426  7.272  8.763  1.000 5.322  0 4   GLY B HA2  1 c 
ATOM   141 H HA3  . GLY B 1 4 ? 0.476   5.984  8.466  1.000 5.203  0 4   GLY B HA3  1 c 
ATOM   142 N N    . VAL B 1 5 ? 1.505   8.366  7.610  1.000 4.718  0 5   VAL B N    1 ? 
ATOM   143 C CA   . VAL B 1 5 ? 2.558   9.099  6.870  1.000 5.308  0 5   VAL B CA   1 ? 
ATOM   144 C C    . VAL B 1 5 ? 3.866   8.946  7.635  1.000 5.935  0 5   VAL B C    1 ? 
ATOM   145 O O    . VAL B 1 5 ? 3.864   8.777  8.863  1.000 6.869  0 5   VAL B O    1 ? 
ATOM   146 C CB   . VAL B 1 5 ? 2.228   10.590 6.675  1.000 6.121  0 5   VAL B CB   1 ? 
ATOM   147 C CG1  . VAL B 1 5 ? 1.007   10.774 5.798  1.000 7.038  0 5   VAL B CG1  1 ? 
ATOM   148 C CG2  . VAL B 1 5 ? 2.060   11.310 8.007  1.000 7.200  0 5   VAL B CG2  1 ? 
ATOM   149 H H    . VAL B 1 5 ? 1.453   8.580  8.501  1.000 4.949  0 5   VAL B H    1 c 
ATOM   150 H HA   . VAL B 1 5 ? 2.663   8.688  5.994  1.000 5.354  0 5   VAL B HA   1 c 
ATOM   151 H HB   . VAL B 1 5 ? 2.997   11.001 6.208  1.000 6.146  0 5   VAL B HB   1 c 
ATOM   152 H HG11 . VAL B 1 5 ? 1.181   10.403 4.916  1.000 6.871  0 5   VAL B HG11 1 c 
ATOM   153 H HG12 . VAL B 1 5 ? 0.807   11.723 5.715  1.000 6.844  0 5   VAL B HG12 1 c 
ATOM   154 H HG13 . VAL B 1 5 ? 0.247   10.317 6.197  1.000 6.926  0 5   VAL B HG13 1 c 
ATOM   155 H HG21 . VAL B 1 5 ? 1.395   10.848 8.547  1.000 7.024  0 5   VAL B HG21 1 c 
ATOM   156 H HG22 . VAL B 1 5 ? 1.766   12.223 7.846  1.000 6.990  0 5   VAL B HG22 1 c 
ATOM   157 H HG23 . VAL B 1 5 ? 2.909   11.324 8.482  1.000 6.992  0 5   VAL B HG23 1 c 
ATOM   158 N N    . VAL B 1 6 ? 4.950   9.076  6.903  1.000 6.015  0 6   VAL B N    1 ? 
ATOM   159 C CA   . VAL B 1 6 ? 6.293   9.215  7.505  1.000 6.094  0 6   VAL B CA   1 ? 
ATOM   160 C C    . VAL B 1 6 ? 6.979   10.459 6.936  1.000 6.236  0 6   VAL B C    1 ? 
ATOM   161 O O    . VAL B 1 6 ? 7.931   10.889 7.625  1.000 7.040  0 6   VAL B O    1 ? 
ATOM   162 C CB   . VAL B 1 6 ? 7.154   7.958  7.312  1.000 6.744  0 6   VAL B CB   1 ? 
ATOM   163 C CG1  . VAL B 1 6 ? 6.494   6.752  7.933  1.000 8.518  0 6   VAL B CG1  1 ? 
ATOM   164 C CG2  . VAL B 1 6 ? 7.498   7.716  5.843  1.000 7.389  0 6   VAL B CG2  1 ? 
ATOM   165 O OXT  . VAL B 1 6 ? 6.575   10.963 5.874  1.000 6.324  0 6   VAL B OXT  1 ? 
ATOM   166 H H    . VAL B 1 6 ? 4.938   9.094  5.986  1.000 5.928  0 6   VAL B H    1 c 
ATOM   167 H HA   . VAL B 1 6 ? 6.179   9.352  8.462  1.000 6.232  0 6   VAL B HA   1 c 
ATOM   168 H HB   . VAL B 1 6 ? 8.005   8.111  7.793  1.000 6.821  0 6   VAL B HB   1 c 
ATOM   169 H HG11 . VAL B 1 6 ? 6.222   6.964  8.845  1.000 8.226  0 6   VAL B HG11 1 c 
ATOM   170 H HG12 . VAL B 1 6 ? 7.123   6.008  7.948  1.000 8.187  0 6   VAL B HG12 1 c 
ATOM   171 H HG13 . VAL B 1 6 ? 5.711   6.504  7.410  1.000 8.167  0 6   VAL B HG13 1 c 
ATOM   172 H HG21 . VAL B 1 6 ? 6.734   7.965  5.283  1.000 7.244  0 6   VAL B HG21 1 c 
ATOM   173 H HG22 . VAL B 1 6 ? 7.706   6.768  5.710  1.000 7.188  0 6   VAL B HG22 1 c 
ATOM   174 H HG23 . VAL B 1 6 ? 8.275   8.260  5.597  1.000 7.364  0 6   VAL B HG23 1 c 
HETATM 175 O O    . HOH C 2 . ? 9.931   0.067  2.848  1.000 11.958 0 101 HOH A O    1 ? 
HETATM 176 O O    A HOH C 2 . ? -1.925  3.483  2.660  0.500 9.262  0 102 HOH A O    1 ? 
HETATM 177 O O    B HOH C 2 . ? -2.111  2.498  0.753  0.250 4.897  0 102 HOH A O    1 ? 
HETATM 178 O O    C HOH C 2 . ? -1.529  2.903  4.467  0.250 7.609  0 102 HOH A O    1 ? 
HETATM 179 O O    . HOH C 2 . ? 0.930   3.428  4.565  0.500 13.121 0 103 HOH A O    1 ? 
HETATM 180 O O    . HOH D 2 . ? 7.748   13.261 5.111  1.000 12.804 0 101 HOH B O    1 ? 
HETATM 181 O O    . HOH D 2 . ? 8.244   9.867  10.120 1.000 9.705  0 102 HOH B O    1 ? 
HETATM 182 O O    A HOH D 2 . ? -1.270  3.340  8.083  0.500 11.761 0 103 HOH B O    1 ? 
HETATM 183 O O    B HOH D 2 . ? -0.849  3.394  6.620  0.500 15.147 0 104 HOH B O    1 ? 
HETATM 184 O O    . HOH D 2 . ? -12.135 7.282  7.222  1.000 9.192  0 105 HOH B O    1 ? 
HETATM 185 O O    . HOH D 2 . ? -1.429  10.006 8.890  1.000 8.501  0 106 HOH B O    1 ? 
HETATM 186 O O    . HOH D 2 . ? -1.086  5.582  4.316  1.000 7.221  0 107 HOH B O    1 ? 
# 
loop_
_atom_site_anisotrop.id 
_atom_site_anisotrop.type_symbol 
_atom_site_anisotrop.pdbx_label_atom_id 
_atom_site_anisotrop.pdbx_label_alt_id 
_atom_site_anisotrop.pdbx_label_comp_id 
_atom_site_anisotrop.pdbx_label_asym_id 
_atom_site_anisotrop.pdbx_label_seq_id 
_atom_site_anisotrop.pdbx_PDB_ins_code 
_atom_site_anisotrop.U[1][1] 
_atom_site_anisotrop.U[2][2] 
_atom_site_anisotrop.U[3][3] 
_atom_site_anisotrop.U[1][2] 
_atom_site_anisotrop.U[1][3] 
_atom_site_anisotrop.U[2][3] 
_atom_site_anisotrop.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 ? 0.073 0.059 0.080 -0.000 -0.001 -0.003 1   VAL A N    
2   C CA   . VAL A 1 ? 0.080 0.048 0.069 -0.011 0.006  0.007  1   VAL A CA   
3   C C    . VAL A 1 ? 0.081 0.067 0.073 -0.013 0.001  0.006  1   VAL A C    
4   O O    . VAL A 1 ? 0.094 0.102 0.077 -0.019 0.008  0.005  1   VAL A O    
5   C CB   . VAL A 1 ? 0.081 0.054 0.083 0.001  0.010  0.009  1   VAL A CB   
6   C CG1  . VAL A 1 ? 0.083 0.054 0.096 0.001  0.010  -0.001 1   VAL A CG1  
7   C CG2  . VAL A 1 ? 0.099 0.063 0.092 0.013  0.008  0.019  1   VAL A CG2  
8   H H1   . VAL A 1 ? 0.076 0.057 0.078 -0.003 0.002  0.001  1   VAL A H1   
9   H H2   . VAL A 1 ? 0.076 0.057 0.079 -0.003 0.002  0.001  1   VAL A H2   
10  H H3   . VAL A 1 ? 0.075 0.057 0.077 -0.003 0.002  0.001  1   VAL A H3   
11  H HA   . VAL A 1 ? 0.078 0.054 0.070 -0.006 0.004  0.007  1   VAL A HA   
12  H HB   . VAL A 1 ? 0.081 0.055 0.082 0.000  0.009  0.008  1   VAL A HB   
13  H HG11 . VAL A 1 ? 0.083 0.056 0.095 0.002  0.008  0.000  1   VAL A HG11 
14  H HG12 . VAL A 1 ? 0.083 0.055 0.092 0.001  0.009  0.002  1   VAL A HG12 
15  H HG13 . VAL A 1 ? 0.083 0.055 0.092 0.001  0.009  0.002  1   VAL A HG13 
16  H HG21 . VAL A 1 ? 0.096 0.062 0.089 0.008  0.006  0.014  1   VAL A HG21 
17  H HG22 . VAL A 1 ? 0.093 0.063 0.089 0.008  0.008  0.015  1   VAL A HG22 
18  H HG23 . VAL A 1 ? 0.095 0.062 0.091 0.010  0.011  0.016  1   VAL A HG23 
19  N N    . VAL A 2 ? 0.093 0.069 0.069 -0.022 0.007  -0.002 2   VAL A N    
20  C CA   A VAL A 2 ? 0.094 0.074 0.073 -0.027 0.007  -0.001 2   VAL A CA   
21  C CA   B VAL A 2 ? 0.093 0.076 0.074 -0.025 0.005  0.000  2   VAL A CA   
22  C C    . VAL A 2 ? 0.089 0.071 0.069 -0.026 0.000  0.007  2   VAL A C    
23  O O    . VAL A 2 ? 0.099 0.122 0.068 -0.034 0.005  0.005  2   VAL A O    
24  C CB   A VAL A 2 ? 0.111 0.075 0.092 -0.029 0.000  -0.001 2   VAL A CB   
25  C CB   B VAL A 2 ? 0.108 0.078 0.092 -0.018 0.002  0.004  2   VAL A CB   
26  C CG1  A VAL A 2 ? 0.114 0.071 0.092 -0.023 -0.004 0.001  2   VAL A CG1  
27  C CG1  B VAL A 2 ? 0.119 0.081 0.087 -0.008 0.001  -0.000 2   VAL A CG1  
28  C CG2  A VAL A 2 ? 0.112 0.067 0.090 -0.022 0.009  -0.011 2   VAL A CG2  
29  C CG2  B VAL A 2 ? 0.107 0.074 0.096 -0.011 0.002  0.010  2   VAL A CG2  
30  H H    . VAL A 2 ? 0.090 0.071 0.069 -0.020 0.005  0.000  2   VAL A H    
31  H HA   A VAL A 2 ? 0.094 0.073 0.074 -0.024 0.004  0.001  2   VAL A HA   
32  H HA   B VAL A 2 ? 0.094 0.074 0.074 -0.022 0.004  0.002  2   VAL A HA   
33  H HB   A VAL A 2 ? 0.111 0.074 0.088 -0.025 0.002  -0.002 2   VAL A HB   
34  H HB   B VAL A 2 ? 0.106 0.078 0.088 -0.016 0.002  0.003  2   VAL A HB   
35  H HG11 A VAL A 2 ? 0.111 0.073 0.091 -0.023 -0.002 0.001  2   VAL A HG11 
36  H HG11 B VAL A 2 ? 0.115 0.081 0.088 -0.010 0.001  0.001  2   VAL A HG11 
37  H HG12 A VAL A 2 ? 0.112 0.072 0.092 -0.022 -0.002 0.001  2   VAL A HG12 
38  H HG12 B VAL A 2 ? 0.115 0.082 0.089 -0.010 0.001  0.001  2   VAL A HG12 
39  H HG13 A VAL A 2 ? 0.112 0.073 0.092 -0.023 -0.002 0.001  2   VAL A HG13 
40  H HG13 B VAL A 2 ? 0.117 0.081 0.089 -0.009 0.002  0.002  2   VAL A HG13 
41  H HG21 A VAL A 2 ? 0.109 0.070 0.091 -0.022 0.006  -0.007 2   VAL A HG21 
42  H HG21 B VAL A 2 ? 0.107 0.076 0.094 -0.012 0.003  0.008  2   VAL A HG21 
43  H HG22 A VAL A 2 ? 0.110 0.070 0.091 -0.022 0.006  -0.007 2   VAL A HG22 
44  H HG22 B VAL A 2 ? 0.107 0.074 0.095 -0.013 0.002  0.008  2   VAL A HG22 
45  H HG23 A VAL A 2 ? 0.110 0.070 0.090 -0.022 0.007  -0.007 2   VAL A HG23 
46  H HG23 B VAL A 2 ? 0.106 0.077 0.094 -0.013 0.003  0.008  2   VAL A HG23 
47  N N    . GLY A 3 ? 0.090 0.065 0.069 -0.019 -0.001 0.002  3   GLY A N    
48  C CA   . GLY A 3 ? 0.093 0.053 0.092 -0.015 0.002  0.003  3   GLY A CA   
49  C C    . GLY A 3 ? 0.081 0.051 0.105 -0.015 -0.005 0.006  3   GLY A C    
50  O O    . GLY A 3 ? 0.110 0.056 0.227 0.006  0.037  0.028  3   GLY A O    
51  H H    . GLY A 3 ? 0.090 0.065 0.070 -0.019 0.001  0.002  3   GLY A H    
52  H HA2  . GLY A 3 ? 0.089 0.057 0.088 -0.015 0.000  0.003  3   GLY A HA2  
53  H HA3  . GLY A 3 ? 0.090 0.056 0.091 -0.015 0.002  0.003  3   GLY A HA3  
54  N N    . GLY A 4 ? 0.095 0.050 0.094 -0.020 0.003  0.003  4   GLY A N    
55  C CA   . GLY A 4 ? 0.091 0.062 0.088 -0.020 0.004  0.005  4   GLY A CA   
56  C C    . GLY A 4 ? 0.085 0.060 0.074 -0.009 0.012  -0.003 4   GLY A C    
57  O O    . GLY A 4 ? 0.077 0.092 0.075 -0.012 0.013  -0.001 4   GLY A O    
58  H H    . GLY A 4 ? 0.090 0.051 0.094 -0.017 0.002  0.004  4   GLY A H    
59  H HA2  . GLY A 4 ? 0.091 0.062 0.088 -0.017 0.006  0.003  4   GLY A HA2  
60  H HA3  . GLY A 4 ? 0.091 0.061 0.089 -0.017 0.004  0.005  4   GLY A HA3  
61  N N    . VAL A 5 ? 0.080 0.072 0.069 -0.015 0.007  -0.003 5   VAL A N    
62  C CA   . VAL A 5 ? 0.081 0.063 0.066 -0.014 0.006  -0.003 5   VAL A CA   
63  C C    . VAL A 5 ? 0.078 0.056 0.066 -0.012 0.004  0.003  5   VAL A C    
64  O O    . VAL A 5 ? 0.077 0.078 0.067 -0.009 0.001  -0.005 5   VAL A O    
65  C CB   . VAL A 5 ? 0.089 0.066 0.083 -0.007 0.004  -0.005 5   VAL A CB   
66  C CG1  . VAL A 5 ? 0.097 0.070 0.102 0.000  0.008  -0.012 5   VAL A CG1  
67  C CG2  . VAL A 5 ? 0.092 0.067 0.087 0.008  0.000  -0.003 5   VAL A CG2  
68  H H    . VAL A 5 ? 0.081 0.067 0.070 -0.012 0.007  -0.003 5   VAL A H    
69  H HA   . VAL A 5 ? 0.081 0.064 0.068 -0.011 0.005  -0.001 5   VAL A HA   
70  H HB   . VAL A 5 ? 0.087 0.066 0.083 -0.005 0.003  -0.005 5   VAL A HB   
71  H HG11 . VAL A 5 ? 0.095 0.071 0.100 -0.002 0.007  -0.011 5   VAL A HG11 
72  H HG12 . VAL A 5 ? 0.095 0.070 0.097 -0.002 0.007  -0.009 5   VAL A HG12 
73  H HG13 . VAL A 5 ? 0.097 0.070 0.097 -0.001 0.008  -0.009 5   VAL A HG13 
74  H HG21 . VAL A 5 ? 0.092 0.068 0.086 0.003  0.003  -0.003 5   VAL A HG21 
75  H HG22 . VAL A 5 ? 0.091 0.067 0.086 0.003  0.002  -0.004 5   VAL A HG22 
76  H HG23 . VAL A 5 ? 0.091 0.068 0.086 0.003  0.001  -0.003 5   VAL A HG23 
77  N N    . VAL A 6 ? 0.078 0.062 0.064 -0.001 0.007  0.000  6   VAL A N    
78  C CA   . VAL A 6 ? 0.085 0.069 0.074 0.007  0.017  -0.002 6   VAL A CA   
79  C C    . VAL A 6 ? 0.085 0.108 0.086 -0.009 0.010  -0.009 6   VAL A C    
80  O O    . VAL A 6 ? 0.103 0.104 0.101 -0.012 0.008  -0.025 6   VAL A O    
81  C CB   . VAL A 6 ? 0.117 0.078 0.118 0.022  0.026  0.012  6   VAL A CB   
82  C CG1  . VAL A 6 ? 0.136 0.083 0.153 0.006  0.045  -0.002 6   VAL A CG1  
83  C CG2  . VAL A 6 ? 0.149 0.100 0.130 0.057  0.028  0.027  6   VAL A CG2  
84  O OXT  . VAL A 6 ? 0.104 0.180 0.115 -0.038 0.028  -0.022 6   VAL A OXT  
85  H H    . VAL A 6 ? 0.080 0.064 0.065 -0.002 0.008  0.000  6   VAL A H    
86  H HA   . VAL A 6 ? 0.088 0.074 0.075 0.004  0.014  0.000  6   VAL A HA   
87  H HB   . VAL A 6 ? 0.117 0.081 0.112 0.020  0.024  0.008  6   VAL A HB   
88  H HG11 . VAL A 6 ? 0.130 0.086 0.152 0.010  0.038  -0.001 6   VAL A HG11 
89  H HG12 . VAL A 6 ? 0.131 0.089 0.142 0.008  0.037  0.002  6   VAL A HG12 
90  H HG13 . VAL A 6 ? 0.130 0.084 0.140 0.010  0.035  0.002  6   VAL A HG13 
91  H HG21 . VAL A 6 ? 0.136 0.092 0.121 0.038  0.022  0.021  6   VAL A HG21 
92  H HG22 . VAL A 6 ? 0.138 0.097 0.125 0.042  0.026  0.020  6   VAL A HG22 
93  H HG23 . VAL A 6 ? 0.148 0.097 0.126 0.047  0.029  0.022  6   VAL A HG23 
94  N N    . VAL B 1 ? 0.080 0.081 0.085 -0.010 0.005  -0.000 1   VAL B N    
95  C CA   . VAL B 1 ? 0.078 0.077 0.078 0.001  0.006  -0.003 1   VAL B CA   
96  C C    . VAL B 1 ? 0.073 0.080 0.070 0.008  0.006  0.004  1   VAL B C    
97  O O    . VAL B 1 ? 0.089 0.102 0.070 -0.002 0.003  0.002  1   VAL B O    
98  C CB   . VAL B 1 ? 0.097 0.083 0.092 0.011  0.004  0.006  1   VAL B CB   
99  C CG1  . VAL B 1 ? 0.108 0.078 0.122 0.007  0.016  0.007  1   VAL B CG1  
100 C CG2  . VAL B 1 ? 0.094 0.092 0.107 0.025  0.002  -0.004 1   VAL B CG2  
101 H H1   . VAL B 1 ? 0.081 0.078 0.085 -0.006 0.005  -0.000 1   VAL B H1   
102 H H2   . VAL B 1 ? 0.080 0.080 0.084 -0.006 0.005  -0.001 1   VAL B H2   
103 H H3   . VAL B 1 ? 0.082 0.081 0.084 -0.008 0.004  -0.000 1   VAL B H3   
104 H HA   . VAL B 1 ? 0.081 0.079 0.077 0.003  0.007  -0.001 1   VAL B HA   
105 H HB   . VAL B 1 ? 0.094 0.082 0.096 0.010  0.006  0.003  1   VAL B HB   
106 H HG11 . VAL B 1 ? 0.104 0.083 0.110 0.006  0.011  0.007  1   VAL B HG11 
107 H HG12 . VAL B 1 ? 0.107 0.084 0.113 0.006  0.014  0.005  1   VAL B HG12 
108 H HG13 . VAL B 1 ? 0.106 0.084 0.112 0.009  0.013  0.008  1   VAL B HG13 
109 H HG21 . VAL B 1 ? 0.096 0.089 0.102 0.019  0.003  -0.001 1   VAL B HG21 
110 H HG22 . VAL B 1 ? 0.095 0.089 0.102 0.020  0.002  -0.001 1   VAL B HG22 
111 H HG23 . VAL B 1 ? 0.097 0.091 0.104 0.022  -0.000 -0.003 1   VAL B HG23 
112 N N    . VAL B 2 ? 0.063 0.089 0.067 0.005  0.012  0.003  2   VAL B N    
113 C CA   . VAL B 2 ? 0.069 0.065 0.071 0.010  0.010  0.003  2   VAL B CA   
114 C C    . VAL B 2 ? 0.067 0.038 0.077 0.001  0.007  0.001  2   VAL B C    
115 O O    . VAL B 2 ? 0.070 0.053 0.080 0.010  0.002  0.002  2   VAL B O    
116 C CB   . VAL B 2 ? 0.087 0.061 0.080 0.025  0.002  0.003  2   VAL B CB   
117 C CG1  . VAL B 2 ? 0.099 0.057 0.088 0.023  0.002  0.002  2   VAL B CG1  
118 C CG2  . VAL B 2 ? 0.097 0.092 0.098 0.044  0.010  0.008  2   VAL B CG2  
119 H H    . VAL B 2 ? 0.069 0.080 0.067 0.007  0.010  0.003  2   VAL B H    
120 H HA   . VAL B 2 ? 0.071 0.064 0.071 0.009  0.007  0.003  2   VAL B HA   
121 H HB   . VAL B 2 ? 0.086 0.067 0.080 0.023  0.005  0.004  2   VAL B HB   
122 H HG11 . VAL B 2 ? 0.095 0.060 0.086 0.021  0.004  0.002  2   VAL B HG11 
123 H HG12 . VAL B 2 ? 0.095 0.059 0.086 0.023  0.003  0.002  2   VAL B HG12 
124 H HG13 . VAL B 2 ? 0.094 0.060 0.087 0.022  0.002  0.002  2   VAL B HG13 
125 H HG21 . VAL B 2 ? 0.093 0.081 0.097 0.035  0.007  0.006  2   VAL B HG21 
126 H HG22 . VAL B 2 ? 0.094 0.090 0.094 0.036  0.006  0.010  2   VAL B HG22 
127 H HG23 . VAL B 2 ? 0.097 0.084 0.093 0.038  0.004  0.005  2   VAL B HG23 
128 N N    . GLY B 3 ? 0.069 0.042 0.079 0.005  0.009  -0.001 3   GLY B N    
129 C CA   . GLY B 3 ? 0.069 0.052 0.086 0.007  0.006  -0.011 3   GLY B CA   
130 C C    . GLY B 3 ? 0.069 0.044 0.082 0.009  0.014  -0.016 3   GLY B C    
131 O O    . GLY B 3 ? 0.082 0.045 0.107 0.014  -0.006 -0.016 3   GLY B O    
132 H H    . GLY B 3 ? 0.068 0.045 0.078 0.004  0.007  -0.002 3   GLY B H    
133 H HA2  . GLY B 3 ? 0.069 0.053 0.085 0.007  0.007  -0.011 3   GLY B HA2  
134 H HA3  . GLY B 3 ? 0.070 0.050 0.085 0.006  0.007  -0.009 3   GLY B HA3  
135 N N    . GLY B 4 ? 0.070 0.038 0.091 0.007  0.009  -0.006 4   GLY B N    
136 C CA   . GLY B 4 ? 0.068 0.050 0.081 0.005  0.009  0.005  4   GLY B CA   
137 C C    . GLY B 4 ? 0.062 0.047 0.079 0.008  0.011  -0.003 4   GLY B C    
138 O O    . GLY B 4 ? 0.065 0.057 0.079 0.006  0.006  -0.001 4   GLY B O    
139 H H    . GLY B 4 ? 0.069 0.039 0.085 0.008  0.010  -0.006 4   GLY B H    
140 H HA2  . GLY B 4 ? 0.068 0.050 0.085 0.005  0.008  0.002  4   GLY B HA2  
141 H HA3  . GLY B 4 ? 0.067 0.048 0.082 0.006  0.009  0.001  4   GLY B HA3  
142 N N    . VAL B 5 ? 0.062 0.045 0.072 0.006  0.009  0.002  5   VAL B N    
143 C CA   . VAL B 5 ? 0.067 0.064 0.070 0.000  0.012  0.003  5   VAL B CA   
144 C C    . VAL B 5 ? 0.071 0.082 0.073 -0.002 0.008  0.007  5   VAL B C    
145 O O    . VAL B 5 ? 0.077 0.112 0.072 -0.003 0.011  0.007  5   VAL B O    
146 C CB   . VAL B 5 ? 0.088 0.062 0.082 -0.005 0.005  0.006  5   VAL B CB   
147 C CG1  . VAL B 5 ? 0.100 0.072 0.095 0.005  -0.003 0.002  5   VAL B CG1  
148 C CG2  . VAL B 5 ? 0.107 0.075 0.092 0.003  0.001  -0.004 5   VAL B CG2  
149 H H    . VAL B 5 ? 0.065 0.051 0.072 0.005  0.009  0.001  5   VAL B H    
150 H HA   . VAL B 5 ? 0.070 0.063 0.071 0.000  0.009  0.003  5   VAL B HA   
151 H HB   . VAL B 5 ? 0.085 0.066 0.082 -0.003 0.006  0.004  5   VAL B HB   
152 H HG11 . VAL B 5 ? 0.096 0.071 0.094 0.002  -0.002 0.004  5   VAL B HG11 
153 H HG12 . VAL B 5 ? 0.096 0.072 0.092 0.002  -0.001 0.003  5   VAL B HG12 
154 H HG13 . VAL B 5 ? 0.099 0.071 0.092 0.004  -0.003 0.002  5   VAL B HG13 
155 H HG21 . VAL B 5 ? 0.103 0.073 0.091 0.004  -0.001 -0.003 5   VAL B HG21 
156 H HG22 . VAL B 5 ? 0.101 0.075 0.089 0.000  0.002  -0.002 5   VAL B HG22 
157 H HG23 . VAL B 5 ? 0.103 0.072 0.090 0.001  0.003  -0.001 5   VAL B HG23 
158 N N    . VAL B 6 ? 0.076 0.082 0.070 -0.005 0.010  0.002  6   VAL B N    
159 C CA   . VAL B 6 ? 0.081 0.070 0.080 -0.006 0.003  -0.000 6   VAL B CA   
160 C C    . VAL B 6 ? 0.085 0.071 0.081 -0.005 0.010  0.001  6   VAL B C    
161 O O    . VAL B 6 ? 0.092 0.073 0.103 -0.013 0.002  0.002  6   VAL B O    
162 C CB   . VAL B 6 ? 0.092 0.069 0.095 -0.001 -0.007 -0.003 6   VAL B CB   
163 C CG1  . VAL B 6 ? 0.124 0.078 0.122 -0.008 -0.009 0.009  6   VAL B CG1  
164 C CG2  . VAL B 6 ? 0.108 0.073 0.100 0.016  0.000  -0.006 6   VAL B CG2  
165 O OXT  . VAL B 6 ? 0.081 0.068 0.091 -0.002 0.005  0.005  6   VAL B OXT  
166 H H    . VAL B 6 ? 0.076 0.078 0.071 -0.004 0.007  0.003  6   VAL B H    
167 H HA   . VAL B 6 ? 0.083 0.074 0.080 -0.005 0.004  0.000  6   VAL B HA   
168 H HB   . VAL B 6 ? 0.092 0.072 0.095 -0.001 -0.007 -0.001 6   VAL B HB   
169 H HG11 . VAL B 6 ? 0.114 0.078 0.121 -0.006 -0.009 0.007  6   VAL B HG11 
170 H HG12 . VAL B 6 ? 0.116 0.082 0.113 -0.008 -0.008 0.006  6   VAL B HG12 
171 H HG13 . VAL B 6 ? 0.118 0.078 0.114 -0.004 -0.004 0.006  6   VAL B HG13 
172 H HG21 . VAL B 6 ? 0.104 0.074 0.098 0.009  0.000  -0.005 6   VAL B HG21 
173 H HG22 . VAL B 6 ? 0.103 0.072 0.098 0.011  -0.002 -0.005 6   VAL B HG22 
174 H HG23 . VAL B 6 ? 0.106 0.075 0.098 0.013  -0.003 -0.006 6   VAL B HG23 
175 O O    . HOH C . ? 0.121 0.103 0.231 0.016  -0.021 0.058  101 HOH A O    
176 O O    A HOH C . ? 0.112 0.060 0.180 0.024  -0.003 -0.027 102 HOH A O    
177 O O    B HOH C . ? 0.090 0.023 0.073 0.023  -0.005 0.025  102 HOH A O    
178 O O    C HOH C . ? 0.188 0.013 0.089 -0.008 0.026  -0.023 102 HOH A O    
179 O O    . HOH C . ? 0.179 0.155 0.164 -0.003 -0.006 0.001  103 HOH A O    
180 O O    . HOH D . ? 0.221 0.063 0.202 0.026  0.112  0.018  101 HOH B O    
181 O O    . HOH D . ? 0.129 0.116 0.123 -0.028 -0.010 0.001  102 HOH B O    
182 O O    A HOH D . ? 0.194 0.094 0.158 0.053  0.103  0.064  103 HOH B O    
183 O O    B HOH D . ? 0.269 0.068 0.239 0.080  0.042  0.000  104 HOH B O    
184 O O    . HOH D . ? 0.116 0.095 0.138 0.019  0.013  0.011  105 HOH B O    
185 O O    . HOH D . ? 0.146 0.059 0.117 0.018  -0.013 -0.002 106 HOH B O    
186 O O    . HOH D . ? 0.107 0.064 0.103 -0.002 0.002  -0.009 107 HOH B O    
# 
