data_9DZ0
# 
_entry.id   9DZ0 
# 
_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   9DZ0         pdb_00009dz0 10.2210/pdb9dz0/pdb 
WWPDB D_1000289120 ?            ?                   
# 
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                        9DZ0 
_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 'FKFGG(DPN)(DGL)(DPN)GG' 1093.211 1  ? ? ? 
'DMS is a solvent molecule. It is not covalently linked to the peptide.' 
2 non-polymer syn 'DIMETHYL SULFOXIDE'     78.133   1  ? ? ? ? 
3 water       nat water                    18.015   13 ? ? ? ? 
# 
_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       'FKFGG(DPN)(DGL)(DPN)GG' 
_entity_poly.pdbx_seq_one_letter_code_can   FKFGGFEFGG 
_entity_poly.pdbx_strand_id                 A 
_entity_poly.pdbx_target_identifier         ? 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
2 'DIMETHYL SULFOXIDE' DMS 
3 water                HOH 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1  PHE n 
1 2  LYS n 
1 3  PHE n 
1 4  GLY n 
1 5  GLY n 
1 6  DPN n 
1 7  DGL n 
1 8  DPN n 
1 9  GLY n 
1 10 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       10 
_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 
DGL 'D-peptide linking' . 'D-GLUTAMIC ACID'    ? 'C5 H9 N O4'     147.129 
DMS non-polymer         . 'DIMETHYL SULFOXIDE' ? 'C2 H6 O S'      78.133  
DPN 'D-peptide linking' . D-PHENYLALANINE      ? 'C9 H11 N O2'    165.189 
GLY 'peptide linking'   y GLYCINE              ? 'C2 H5 N O2'     75.067  
HOH non-polymer         . WATER                ? 'H2 O'           18.015  
LYS 'L-peptide linking' y LYSINE               ? 'C6 H15 N2 O2 1' 147.195 
PHE 'L-peptide linking' y PHENYLALANINE        ? 'C9 H11 N O2'    165.189 
# 
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  PHE 1  1  1  PHE PHE A . n 
A 1 2  LYS 2  2  2  LYS LYS A . n 
A 1 3  PHE 3  3  3  PHE PHE A . n 
A 1 4  GLY 4  4  4  GLY GLY A . n 
A 1 5  GLY 5  5  5  GLY GLY A . n 
A 1 6  DPN 6  6  6  DPN DPN A . n 
A 1 7  DGL 7  7  7  DGL DGL A . n 
A 1 8  DPN 8  8  8  DPN DPN A . n 
A 1 9  GLY 9  9  9  GLY GLY A . n 
A 1 10 GLY 10 10 10 GLY GLY A . n 
# 
loop_
_pdbx_nonpoly_scheme.asym_id 
_pdbx_nonpoly_scheme.entity_id 
_pdbx_nonpoly_scheme.mon_id 
_pdbx_nonpoly_scheme.ndb_seq_num 
_pdbx_nonpoly_scheme.pdb_seq_num 
_pdbx_nonpoly_scheme.auth_seq_num 
_pdbx_nonpoly_scheme.pdb_mon_id 
_pdbx_nonpoly_scheme.auth_mon_id 
_pdbx_nonpoly_scheme.pdb_strand_id 
_pdbx_nonpoly_scheme.pdb_ins_code 
B 2 DMS 1  101 21 DMS DMS A . 
C 3 HOH 1  201 26 HOH HOH A . 
C 3 HOH 2  202 27 HOH HOH A . 
C 3 HOH 3  203 30 HOH HOH A . 
C 3 HOH 4  204 28 HOH HOH A . 
C 3 HOH 5  205 23 HOH HOH A . 
C 3 HOH 6  206 25 HOH HOH A . 
C 3 HOH 7  207 22 HOH HOH A . 
C 3 HOH 8  208 24 HOH HOH A . 
C 3 HOH 9  209 32 HOH HOH A . 
C 3 HOH 10 210 34 HOH HOH A . 
C 3 HOH 11 211 29 HOH HOH A . 
C 3 HOH 12 212 31 HOH HOH A . 
C 3 HOH 13 213 33 HOH HOH A . 
# 
loop_
_software.citation_id 
_software.classification 
_software.compiler_name 
_software.compiler_version 
_software.contact_author 
_software.contact_author_email 
_software.date 
_software.description 
_software.dependencies 
_software.hardware 
_software.language 
_software.location 
_software.mods 
_software.name 
_software.os 
_software.os_version 
_software.type 
_software.version 
_software.pdbx_ordinal 
? refinement       ? ? ? ? ? ? ? ? ? ? ? REFMAC ? ? ? 5.8.0267 1 
? 'data scaling'   ? ? ? ? ? ? ? ? ? ? ? XSCALE ? ? ? 20230630 2 
? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? XDS    ? ? ? 20230630 3 
? phasing          ? ? ? ? ? ? ? ? ? ? ? SHELXD ? ? ? 2013/2   4 
# 
_cell.angle_alpha                  90.000 
_cell.angle_alpha_esd              ? 
_cell.angle_beta                   103.770 
_cell.angle_beta_esd               ? 
_cell.angle_gamma                  90.000 
_cell.angle_gamma_esd              ? 
_cell.entry_id                     9DZ0 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     14.130 
_cell.length_a_esd                 ? 
_cell.length_b                     29.320 
_cell.length_b_esd                 ? 
_cell.length_c                     9.520 
_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                         9DZ0 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                4 
_symmetry.space_group_name_Hall            ? 
_symmetry.space_group_name_H-M             'P 1 21 1' 
_symmetry.pdbx_full_space_group_name_H-M   ? 
# 
_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                   9DZ0 
_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             1.75 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          29.80 
_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         2023-10-08 
_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                                       9DZ0 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              1.1 
_reflns.d_resolution_low                               14.66 
_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                                     2926 
_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                           94.3 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                9.1 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          10.70 
_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                                0.12 
_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                                   0.996 
_reflns.pdbx_CC_star                                   ? 
_reflns.pdbx_R_split                                   ? 
_reflns.pdbx_Rmerge_I_obs                              0.113 
_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  ? ? ? ? ? ? 156 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.379 ? ? 1  1 0.972 ? ? ? ? 0.35  ? ? ? ? ? ? ? ? ? 
1.13 1.16  ? ? ? ? ? ? 208 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.347 ? ? 2  1 0.983 ? ? ? ? 0.323 ? ? ? ? ? ? ? ? ? 
1.16 1.19  ? ? ? ? ? ? 206 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.334 ? ? 3  1 0.983 ? ? ? ? 0.314 ? ? ? ? ? ? ? ? ? 
1.19 1.23  ? ? ? ? ? ? 183 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.347 ? ? 4  1 0.981 ? ? ? ? 0.328 ? ? ? ? ? ? ? ? ? 
1.23 1.27  ? ? ? ? ? ? 193 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.339 ? ? 5  1 0.981 ? ? ? ? 0.321 ? ? ? ? ? ? ? ? ? 
1.27 1.31  ? ? ? ? ? ? 190 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.337 ? ? 6  1 0.985 ? ? ? ? 0.318 ? ? ? ? ? ? ? ? ? 
1.31 1.36  ? ? ? ? ? ? 195 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.247 ? ? 7  1 0.996 ? ? ? ? 0.234 ? ? ? ? ? ? ? ? ? 
1.36 1.42  ? ? ? ? ? ? 162 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.216 ? ? 8  1 0.996 ? ? ? ? 0.204 ? ? ? ? ? ? ? ? ? 
1.42 1.48  ? ? ? ? ? ? 168 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.226 ? ? 9  1 0.986 ? ? ? ? 0.215 ? ? ? ? ? ? ? ? ? 
1.48 1.56  ? ? ? ? ? ? 175 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.2   ? ? 10 1 0.984 ? ? ? ? 0.19  ? ? ? ? ? ? ? ? ? 
1.56 1.64  ? ? ? ? ? ? 157 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.158 ? ? 11 1 0.994 ? ? ? ? 0.149 ? ? ? ? ? ? ? ? ? 
1.64 1.74  ? ? ? ? ? ? 146 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.14  ? ? 12 1 0.997 ? ? ? ? 0.132 ? ? ? ? ? ? ? ? ? 
1.74 1.86  ? ? ? ? ? ? 139 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.133 ? ? 13 1 0.992 ? ? ? ? 0.125 ? ? ? ? ? ? ? ? ? 
1.86 2.01  ? ? ? ? ? ? 130 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.111 ? ? 14 1 0.996 ? ? ? ? 0.105 ? ? ? ? ? ? ? ? ? 
2.01 2.2   ? ? ? ? ? ? 120 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.114 ? ? 15 1 0.992 ? ? ? ? 0.107 ? ? ? ? ? ? ? ? ? 
2.20 2.46  ? ? ? ? ? ? 112 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.103 ? ? 16 1 0.997 ? ? ? ? 0.098 ? ? ? ? ? ? ? ? ? 
2.46 2.84  ? ? ? ? ? ? 95  ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.097 ? ? 17 1 0.998 ? ? ? ? 0.092 ? ? ? ? ? ? ? ? ? 
2.84 3.48  ? ? ? ? ? ? 87  ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.095 ? ? 18 1 0.994 ? ? ? ? 0.089 ? ? ? ? ? ? ? ? ? 
3.48 4.92  ? ? ? ? ? ? 70  ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.076 ? ? 19 1 0.995 ? ? ? ? 0.072 ? ? ? ? ? ? ? ? ? 
4.92 14.66 ? ? ? ? ? ? 34  ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.065 ? ? 20 1 0.999 ? ? ? ? 0.062 ? ? ? ? ? ? ? ? ? 
# 
_refine.aniso_B[1][1]                            0.063 
_refine.aniso_B[1][2]                            0.000 
_refine.aniso_B[1][3]                            0.294 
_refine.aniso_B[2][2]                            0.956 
_refine.aniso_B[2][3]                            0.000 
_refine.aniso_B[3][3]                            -1.038 
_refine.B_iso_max                                ? 
_refine.B_iso_mean                               11.145 
_refine.B_iso_min                                ? 
_refine.correlation_coeff_Fo_to_Fc               0.985 
_refine.correlation_coeff_Fo_to_Fc_free          0.981 
_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                                 9DZ0 
_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                             14.660 
_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                     2926 
_refine.ls_number_reflns_R_free                  293 
_refine.ls_number_reflns_R_work                  2633 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    94.448 
_refine.ls_percent_reflns_R_free                 10.014 
_refine.ls_R_factor_all                          0.130 
_refine.ls_R_factor_obs                          ? 
_refine.ls_R_factor_R_free                       0.1356 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.1292 
_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                       0.035 
_refine.pdbx_overall_ESU_R_Free                  0.030 
_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        78 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         4 
_refine_hist.number_atoms_solvent             13 
_refine_hist.number_atoms_total               95 
_refine_hist.d_res_high                       1.100 
_refine_hist.d_res_low                        14.660 
# 
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' ? 0.017 0.012  85  ? r_bond_refined_d               ? ? 
'X-RAY DIFFRACTION' ? 0.180 0.018  73  ? r_bond_other_d                 ? ? 
'X-RAY DIFFRACTION' ? 1.998 1.694  110 ? r_angle_refined_deg            ? ? 
'X-RAY DIFFRACTION' ? 6.519 1.694  167 ? r_angle_other_deg              ? ? 
'X-RAY DIFFRACTION' ? 4.795 5.000  10  ? r_dihedral_angle_1_deg         ? ? 
'X-RAY DIFFRACTION' ? 9.653 20.000 2   ? r_dihedral_angle_2_deg         ? ? 
'X-RAY DIFFRACTION' ? 6.740 15.000 6   ? r_dihedral_angle_3_deg         ? ? 
'X-RAY DIFFRACTION' ? 0.058 0.200  6   ? r_chiral_restr                 ? ? 
'X-RAY DIFFRACTION' ? 0.024 0.020  105 ? r_gen_planes_refined           ? ? 
'X-RAY DIFFRACTION' ? 0.008 0.020  31  ? r_gen_planes_other             ? ? 
'X-RAY DIFFRACTION' ? 0.172 0.200  14  ? r_nbd_refined                  ? ? 
'X-RAY DIFFRACTION' ? 0.241 0.200  48  ? r_symmetry_nbd_other           ? ? 
'X-RAY DIFFRACTION' ? 0.227 0.200  43  ? r_nbtor_refined                ? ? 
'X-RAY DIFFRACTION' ? 0.278 0.200  33  ? r_symmetry_nbtor_other         ? ? 
'X-RAY DIFFRACTION' ? 0.125 0.200  5   ? r_xyhbond_nbd_refined          ? ? 
'X-RAY DIFFRACTION' ? 0.061 0.200  2   ? r_symmetry_nbd_refined         ? ? 
'X-RAY DIFFRACTION' ? 0.243 0.200  16  ? r_nbd_other                    ? ? 
'X-RAY DIFFRACTION' ? 0.182 0.200  5   ? r_symmetry_xyhbond_nbd_refined ? ? 
'X-RAY DIFFRACTION' ? 0.501 0.576  40  ? r_mcbond_it                    ? ? 
'X-RAY DIFFRACTION' ? 0.495 0.574  38  ? r_mcbond_other                 ? ? 
'X-RAY DIFFRACTION' ? 0.688 0.875  50  ? r_mcangle_it                   ? ? 
'X-RAY DIFFRACTION' ? 0.683 0.875  50  ? r_mcangle_other                ? ? 
'X-RAY DIFFRACTION' ? 1.730 1.115  45  ? r_scbond_it                    ? ? 
'X-RAY DIFFRACTION' ? 1.743 1.178  46  ? r_scbond_other                 ? ? 
'X-RAY DIFFRACTION' ? 2.347 1.523  60  ? r_scangle_it                   ? ? 
'X-RAY DIFFRACTION' ? 2.352 1.592  61  ? r_scangle_other                ? ? 
'X-RAY DIFFRACTION' ? 2.873 9.425  90  ? r_lrange_it                    ? ? 
'X-RAY DIFFRACTION' ? 1.518 9.189  89  ? r_lrange_other                 ? ? 
'X-RAY DIFFRACTION' ? 4.604 3.000  158 ? 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  868 . 75 675 86.4055 . 0.149 . . 0.149 . . . . . 0.134 . 5 . 0.960 0.956 0.150 
'X-RAY DIFFRACTION' 1.229 1.417  770 . 74 666 96.1039 . 0.151 . . 0.152 . . . . . 0.143 . 5 . 0.963 0.963 0.145 
'X-RAY DIFFRACTION' 1.417 1.732  650 . 63 571 97.5385 . 0.132 . . 0.129 . . . . . 0.129 . 5 . 0.974 0.962 0.167 
'X-RAY DIFFRACTION' 1.732 2.433  515 . 51 457 98.6408 . 0.116 . . 0.117 . . . . . 0.134 . 5 . 0.985 0.987 0.112 
'X-RAY DIFFRACTION' 2.433 14.660 295 . 30 264 99.6610 . 0.122 . . 0.121 . . . . . 0.153 . 5 . 0.986 0.979 0.129 
# 
_struct.entry_id                     9DZ0 
_struct.title                        'FKFGG(DPN)(DGL)(DPN)GG, a cyclic peptide with 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        9DZ0 
_struct_keywords.text            'peptide with mixed chirality, 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 ? 
C N N 3 ? 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    PDB 
_struct_ref.db_code                    9DZ0 
_struct_ref.pdbx_db_accession          9DZ0 
_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              9DZ0 
_struct_ref_seq.pdbx_strand_id                A 
_struct_ref_seq.seq_align_beg                 1 
_struct_ref_seq.pdbx_seq_align_beg_ins_code   ? 
_struct_ref_seq.seq_align_end                 10 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             9DZ0 
_struct_ref_seq.db_align_beg                  1 
_struct_ref_seq.pdbx_db_align_beg_ins_code    ? 
_struct_ref_seq.db_align_end                  10 
_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       10 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_defined_assembly 
_pdbx_struct_assembly.method_details       ? 
_pdbx_struct_assembly.oligomeric_details   pentameric 
_pdbx_struct_assembly.oligomeric_count     5 
# 
loop_
_pdbx_struct_assembly_gen.assembly_id 
_pdbx_struct_assembly_gen.oper_expression 
_pdbx_struct_assembly_gen.asym_id_list 
1 1 A,B,C 
1 2 A,B,C 
1 3 A,B,C 
1 4 A,B,C 
1 5 A,B,C 
# 
_pdbx_struct_assembly_auth_evidence.id                     1 
_pdbx_struct_assembly_auth_evidence.assembly_id            1 
_pdbx_struct_assembly_auth_evidence.experimental_support   none 
_pdbx_struct_assembly_auth_evidence.details                ? 
# 
loop_
_pdbx_struct_oper_list.id 
_pdbx_struct_oper_list.type 
_pdbx_struct_oper_list.name 
_pdbx_struct_oper_list.symmetry_operation 
_pdbx_struct_oper_list.matrix[1][1] 
_pdbx_struct_oper_list.matrix[1][2] 
_pdbx_struct_oper_list.matrix[1][3] 
_pdbx_struct_oper_list.vector[1] 
_pdbx_struct_oper_list.matrix[2][1] 
_pdbx_struct_oper_list.matrix[2][2] 
_pdbx_struct_oper_list.matrix[2][3] 
_pdbx_struct_oper_list.vector[2] 
_pdbx_struct_oper_list.matrix[3][1] 
_pdbx_struct_oper_list.matrix[3][2] 
_pdbx_struct_oper_list.matrix[3][3] 
_pdbx_struct_oper_list.vector[3] 
1 'identity operation'         1_555 x,y,z   1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 
0.0000000000 0.0000000000   0.0000000000 0.0000000000 1.0000000000 0.0000000000 
2 'crystal symmetry operation' 1_545 x,y-1,z 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 
0.0000000000 -29.3200000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 
3 'crystal symmetry operation' 1_565 x,y+1,z 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 
0.0000000000 29.3200000000  0.0000000000 0.0000000000 1.0000000000 0.0000000000 
4 'crystal symmetry operation' 1_535 x,y-2,z 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 
0.0000000000 -58.6400000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 
5 'crystal symmetry operation' 1_575 x,y+2,z 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 
0.0000000000 58.6400000000  0.0000000000 0.0000000000 1.0000000000 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 PHE 1 N ? ? ? 1_555 A GLY 10 C ? ? A PHE 1 A GLY 10 1_555 ? ? ? ? ? ? ? 1.337 ? ? 
covale2 covale both ? A GLY 5 C ? ? ? 1_555 A DPN 6  N ? ? A GLY 5 A DPN 6  1_555 ? ? ? ? ? ? ? 1.325 ? ? 
covale3 covale both ? A DPN 6 C ? ? ? 1_555 A DGL 7  N ? ? A DPN 6 A DGL 7  1_555 ? ? ? ? ? ? ? 1.329 ? ? 
covale4 covale both ? A DGL 7 C ? ? ? 1_555 A DPN 8  N ? ? A DGL 7 A DPN 8  1_555 ? ? ? ? ? ? ? 1.334 ? ? 
covale5 covale both ? A DPN 8 C ? ? ? 1_555 A GLY 9  N ? ? A DPN 8 A GLY 9  1_555 ? ? ? ? ? ? ? 1.346 ? ? 
# 
_struct_conn_type.id          covale 
_struct_conn_type.criteria    ? 
_struct_conn_type.reference   ? 
# 
_pdbx_modification_feature.ordinal                            1 
_pdbx_modification_feature.label_comp_id                      PHE 
_pdbx_modification_feature.label_asym_id                      A 
_pdbx_modification_feature.label_seq_id                       1 
_pdbx_modification_feature.label_alt_id                       ? 
_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      10 
_pdbx_modification_feature.modified_residue_label_alt_id      ? 
_pdbx_modification_feature.auth_comp_id                       PHE 
_pdbx_modification_feature.auth_asym_id                       A 
_pdbx_modification_feature.auth_seq_id                        1 
_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      A 
_pdbx_modification_feature.modified_residue_auth_seq_id       10 
_pdbx_modification_feature.modified_residue_PDB_ins_code      ? 
_pdbx_modification_feature.modified_residue_symmetry          1_555 
_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' 
# 
_struct_sheet.id               AA1 
_struct_sheet.type             ? 
_struct_sheet.number_strands   2 
_struct_sheet.details          ? 
# 
_struct_sheet_order.sheet_id     AA1 
_struct_sheet_order.range_id_1   1 
_struct_sheet_order.range_id_2   2 
_struct_sheet_order.offset       ? 
_struct_sheet_order.sense        anti-parallel 
# 
loop_
_struct_sheet_range.sheet_id 
_struct_sheet_range.id 
_struct_sheet_range.beg_label_comp_id 
_struct_sheet_range.beg_label_asym_id 
_struct_sheet_range.beg_label_seq_id 
_struct_sheet_range.pdbx_beg_PDB_ins_code 
_struct_sheet_range.end_label_comp_id 
_struct_sheet_range.end_label_asym_id 
_struct_sheet_range.end_label_seq_id 
_struct_sheet_range.pdbx_end_PDB_ins_code 
_struct_sheet_range.beg_auth_comp_id 
_struct_sheet_range.beg_auth_asym_id 
_struct_sheet_range.beg_auth_seq_id 
_struct_sheet_range.end_auth_comp_id 
_struct_sheet_range.end_auth_asym_id 
_struct_sheet_range.end_auth_seq_id 
AA1 1 LYS A 2 ? PHE A 3 ? LYS A 2 PHE A 3 
AA1 2 DPN A 6 ? DGL A 7 ? DPN A 6 DGL A 7 
# 
_pdbx_struct_sheet_hbond.sheet_id                AA1 
_pdbx_struct_sheet_hbond.range_id_1              1 
_pdbx_struct_sheet_hbond.range_id_2              2 
_pdbx_struct_sheet_hbond.range_1_label_atom_id   N 
_pdbx_struct_sheet_hbond.range_1_label_comp_id   PHE 
_pdbx_struct_sheet_hbond.range_1_label_asym_id   A 
_pdbx_struct_sheet_hbond.range_1_label_seq_id    3 
_pdbx_struct_sheet_hbond.range_1_PDB_ins_code    ? 
_pdbx_struct_sheet_hbond.range_1_auth_atom_id    N 
_pdbx_struct_sheet_hbond.range_1_auth_comp_id    PHE 
_pdbx_struct_sheet_hbond.range_1_auth_asym_id    A 
_pdbx_struct_sheet_hbond.range_1_auth_seq_id     3 
_pdbx_struct_sheet_hbond.range_2_label_atom_id   O 
_pdbx_struct_sheet_hbond.range_2_label_comp_id   DPN 
_pdbx_struct_sheet_hbond.range_2_label_asym_id   A 
_pdbx_struct_sheet_hbond.range_2_label_seq_id    6 
_pdbx_struct_sheet_hbond.range_2_PDB_ins_code    ? 
_pdbx_struct_sheet_hbond.range_2_auth_atom_id    O 
_pdbx_struct_sheet_hbond.range_2_auth_comp_id    DPN 
_pdbx_struct_sheet_hbond.range_2_auth_asym_id    A 
_pdbx_struct_sheet_hbond.range_2_auth_seq_id     6 
# 
_pdbx_entry_details.entry_id                   9DZ0 
_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 
DGL N   N N N 1   
DGL CA  C N R 2   
DGL C   C N N 3   
DGL O   O N N 4   
DGL CB  C N N 5   
DGL CG  C N N 6   
DGL CD  C N N 7   
DGL OE1 O N N 8   
DGL OE2 O N N 9   
DGL OXT O N N 10  
DGL H   H N N 11  
DGL H2  H N N 12  
DGL HA  H N N 13  
DGL HB2 H N N 14  
DGL HB3 H N N 15  
DGL HG2 H N N 16  
DGL HG3 H N N 17  
DGL HE2 H N N 18  
DGL HXT H N N 19  
DMS S   S N N 20  
DMS O   O N N 21  
DMS C1  C N N 22  
DMS C2  C N N 23  
DMS H11 H N N 24  
DMS H12 H N N 25  
DMS H13 H N N 26  
DMS H21 H N N 27  
DMS H22 H N N 28  
DMS H23 H N N 29  
DPN N   N N N 30  
DPN CA  C N R 31  
DPN C   C N N 32  
DPN O   O N N 33  
DPN OXT O N N 34  
DPN CB  C N N 35  
DPN CG  C Y N 36  
DPN CD1 C Y N 37  
DPN CD2 C Y N 38  
DPN CE1 C Y N 39  
DPN CE2 C Y N 40  
DPN CZ  C Y N 41  
DPN H   H N N 42  
DPN H2  H N N 43  
DPN HA  H N N 44  
DPN HXT H N N 45  
DPN HB2 H N N 46  
DPN HB3 H N N 47  
DPN HD1 H N N 48  
DPN HD2 H N N 49  
DPN HE1 H N N 50  
DPN HE2 H N N 51  
DPN HZ  H N N 52  
GLY N   N N N 53  
GLY CA  C N N 54  
GLY C   C N N 55  
GLY O   O N N 56  
GLY OXT O N N 57  
GLY H   H N N 58  
GLY H2  H N N 59  
GLY HA2 H N N 60  
GLY HA3 H N N 61  
GLY HXT H N N 62  
HOH O   O N N 63  
HOH H1  H N N 64  
HOH H2  H N N 65  
LYS N   N N N 66  
LYS CA  C N S 67  
LYS C   C N N 68  
LYS O   O N N 69  
LYS CB  C N N 70  
LYS CG  C N N 71  
LYS CD  C N N 72  
LYS CE  C N N 73  
LYS NZ  N N N 74  
LYS OXT O N N 75  
LYS H   H N N 76  
LYS H2  H N N 77  
LYS HA  H N N 78  
LYS HB2 H N N 79  
LYS HB3 H N N 80  
LYS HG2 H N N 81  
LYS HG3 H N N 82  
LYS HD2 H N N 83  
LYS HD3 H N N 84  
LYS HE2 H N N 85  
LYS HE3 H N N 86  
LYS HZ1 H N N 87  
LYS HZ2 H N N 88  
LYS HZ3 H N N 89  
LYS HXT H N N 90  
PHE N   N N N 91  
PHE CA  C N S 92  
PHE C   C N N 93  
PHE O   O N N 94  
PHE CB  C N N 95  
PHE CG  C Y N 96  
PHE CD1 C Y N 97  
PHE CD2 C Y N 98  
PHE CE1 C Y N 99  
PHE CE2 C Y N 100 
PHE CZ  C Y N 101 
PHE OXT O N N 102 
PHE H   H N N 103 
PHE H2  H N N 104 
PHE HA  H N N 105 
PHE HB2 H N N 106 
PHE HB3 H N N 107 
PHE HD1 H N N 108 
PHE HD2 H N N 109 
PHE HE1 H N N 110 
PHE HE2 H N N 111 
PHE HZ  H N N 112 
PHE HXT H N N 113 
# 
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 
DGL N   CA  sing N N 1   
DGL N   H   sing N N 2   
DGL N   H2  sing N N 3   
DGL CA  C   sing N N 4   
DGL CA  CB  sing N N 5   
DGL CA  HA  sing N N 6   
DGL C   O   doub N N 7   
DGL C   OXT sing N N 8   
DGL CB  CG  sing N N 9   
DGL CB  HB2 sing N N 10  
DGL CB  HB3 sing N N 11  
DGL CG  CD  sing N N 12  
DGL CG  HG2 sing N N 13  
DGL CG  HG3 sing N N 14  
DGL CD  OE1 doub N N 15  
DGL CD  OE2 sing N N 16  
DGL OE2 HE2 sing N N 17  
DGL OXT HXT sing N N 18  
DMS S   O   doub N N 19  
DMS S   C1  sing N N 20  
DMS S   C2  sing N N 21  
DMS C1  H11 sing N N 22  
DMS C1  H12 sing N N 23  
DMS C1  H13 sing N N 24  
DMS C2  H21 sing N N 25  
DMS C2  H22 sing N N 26  
DMS C2  H23 sing N N 27  
DPN N   CA  sing N N 28  
DPN N   H   sing N N 29  
DPN N   H2  sing N N 30  
DPN CA  C   sing N N 31  
DPN CA  CB  sing N N 32  
DPN CA  HA  sing N N 33  
DPN C   O   doub N N 34  
DPN C   OXT sing N N 35  
DPN OXT HXT sing N N 36  
DPN CB  CG  sing N N 37  
DPN CB  HB2 sing N N 38  
DPN CB  HB3 sing N N 39  
DPN CG  CD1 doub Y N 40  
DPN CG  CD2 sing Y N 41  
DPN CD1 CE1 sing Y N 42  
DPN CD1 HD1 sing N N 43  
DPN CD2 CE2 doub Y N 44  
DPN CD2 HD2 sing N N 45  
DPN CE1 CZ  doub Y N 46  
DPN CE1 HE1 sing N N 47  
DPN CE2 CZ  sing Y N 48  
DPN CE2 HE2 sing N N 49  
DPN CZ  HZ  sing N N 50  
GLY N   CA  sing N N 51  
GLY N   H   sing N N 52  
GLY N   H2  sing N N 53  
GLY CA  C   sing N N 54  
GLY CA  HA2 sing N N 55  
GLY CA  HA3 sing N N 56  
GLY C   O   doub N N 57  
GLY C   OXT sing N N 58  
GLY OXT HXT sing N N 59  
HOH O   H1  sing N N 60  
HOH O   H2  sing N N 61  
LYS N   CA  sing N N 62  
LYS N   H   sing N N 63  
LYS N   H2  sing N N 64  
LYS CA  C   sing N N 65  
LYS CA  CB  sing N N 66  
LYS CA  HA  sing N N 67  
LYS C   O   doub N N 68  
LYS C   OXT sing N N 69  
LYS CB  CG  sing N N 70  
LYS CB  HB2 sing N N 71  
LYS CB  HB3 sing N N 72  
LYS CG  CD  sing N N 73  
LYS CG  HG2 sing N N 74  
LYS CG  HG3 sing N N 75  
LYS CD  CE  sing N N 76  
LYS CD  HD2 sing N N 77  
LYS CD  HD3 sing N N 78  
LYS CE  NZ  sing N N 79  
LYS CE  HE2 sing N N 80  
LYS CE  HE3 sing N N 81  
LYS NZ  HZ1 sing N N 82  
LYS NZ  HZ2 sing N N 83  
LYS NZ  HZ3 sing N N 84  
LYS OXT HXT sing N N 85  
PHE N   CA  sing N N 86  
PHE N   H   sing N N 87  
PHE N   H2  sing N N 88  
PHE CA  C   sing N N 89  
PHE CA  CB  sing N N 90  
PHE CA  HA  sing N N 91  
PHE C   O   doub N N 92  
PHE C   OXT sing N N 93  
PHE CB  CG  sing N N 94  
PHE CB  HB2 sing N N 95  
PHE CB  HB3 sing N N 96  
PHE CG  CD1 doub Y N 97  
PHE CG  CD2 sing Y N 98  
PHE CD1 CE1 sing Y N 99  
PHE CD1 HD1 sing N N 100 
PHE CD2 CE2 doub Y N 101 
PHE CD2 HD2 sing N N 102 
PHE CE1 CZ  doub Y N 103 
PHE CE1 HE1 sing N N 104 
PHE CE2 CZ  sing Y N 105 
PHE CE2 HE2 sing N N 106 
PHE CZ  HZ  sing N N 107 
PHE OXT HXT sing N N 108 
# 
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                    9DZ0 
_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]   0.070771 
_atom_sites.fract_transf_matrix[1][2]   0.000000 
_atom_sites.fract_transf_matrix[1][3]   0.017344 
_atom_sites.fract_transf_matrix[2][1]   0.000000 
_atom_sites.fract_transf_matrix[2][2]   0.034106 
_atom_sites.fract_transf_matrix[2][3]   0.000000 
_atom_sites.fract_transf_matrix[3][1]   0.000000 
_atom_sites.fract_transf_matrix[3][2]   0.000000 
_atom_sites.fract_transf_matrix[3][3]   0.108150 
_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 
_atom_type.scat_Cromer_Mann_c 
C 6  6  2.310  20.844 1.020 10.208 1.589 0.569  0.865 51.651 0.216   
H 1  1  0.493  10.511 0.323 26.126 0.140 3.142  0.041 57.800 0.003   
N 7  7  12.222 0.006  3.135 9.893  2.014 28.997 1.167 0.583  -11.538 
O 8  8  3.049  13.277 2.287 5.701  1.546 0.324  0.867 32.909 0.251   
S 16 16 6.905  1.468  5.203 22.215 1.438 0.254  1.586 56.172 1.050   
# 
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   . PHE A 1 1  ? 10.416 5.903  3.644  1.000 5.119  0 1   PHE A N   1 ? 
ATOM   2   C CA  . PHE A 1 1  ? 8.997  5.798  3.921  1.000 5.209  0 1   PHE A CA  1 ? 
ATOM   3   C C   . PHE A 1 1  ? 8.379  4.791  2.956  1.000 5.680  0 1   PHE A C   1 ? 
ATOM   4   O O   . PHE A 1 1  ? 8.843  4.608  1.837  1.000 7.417  0 1   PHE A O   1 ? 
ATOM   5   C CB  . PHE A 1 1  ? 8.357  7.176  3.816  1.000 6.543  0 1   PHE A CB  1 ? 
ATOM   6   C CG  . PHE A 1 1  ? 8.856  8.128  4.871  1.000 7.198  0 1   PHE A CG  1 ? 
ATOM   7   C CD1 . PHE A 1 1  ? 10.034 8.805  4.684  1.000 8.369  0 1   PHE A CD1 1 ? 
ATOM   8   C CD2 . PHE A 1 1  ? 8.230  8.258  6.100  1.000 9.109  0 1   PHE A CD2 1 ? 
ATOM   9   C CE1 . PHE A 1 1  ? 10.569 9.580  5.701  1.000 9.793  0 1   PHE A CE1 1 ? 
ATOM   10  C CE2 . PHE A 1 1  ? 8.782  9.011  7.139  1.000 11.617 0 1   PHE A CE2 1 ? 
ATOM   11  C CZ  . PHE A 1 1  ? 9.941  9.674  6.915  1.000 10.525 0 1   PHE A CZ  1 ? 
ATOM   12  H H1  . PHE A 1 1  ? 10.710 6.137  2.709  1.000 5.230  0 1   PHE A H1  1 c 
ATOM   13  H HA  . PHE A 1 1  ? 8.877  5.463  4.843  1.000 5.403  0 1   PHE A HA  1 c 
ATOM   14  H HB2 . PHE A 1 1  ? 8.551  7.547  2.930  1.000 6.340  0 1   PHE A HB2 1 c 
ATOM   15  H HB3 . PHE A 1 1  ? 7.386  7.081  3.901  1.000 6.285  0 1   PHE A HB3 1 c 
ATOM   16  H HD1 . PHE A 1 1  ? 10.500 8.713  3.869  1.000 8.414  0 1   PHE A HD1 1 c 
ATOM   17  H HD2 . PHE A 1 1  ? 7.448  7.755  6.266  1.000 9.046  0 1   PHE A HD2 1 c 
ATOM   18  H HE1 . PHE A 1 1  ? 11.371 10.055 5.552  1.000 9.441  0 1   PHE A HE1 1 c 
ATOM   19  H HE2 . PHE A 1 1  ? 8.324  9.105  7.959  1.000 10.467 0 1   PHE A HE2 1 c 
ATOM   20  H HZ  . PHE A 1 1  ? 10.289 10.247 7.579  1.000 10.178 0 1   PHE A HZ  1 c 
ATOM   21  N N   . LYS A 1 2  ? 7.297  4.203  3.391  1.000 5.398  0 2   LYS A N   1 ? 
ATOM   22  C CA  . LYS A 1 2  ? 6.584  3.228  2.561  1.000 5.269  0 2   LYS A CA  1 ? 
ATOM   23  C C   . LYS A 1 2  ? 5.113  3.258  2.912  1.000 5.211  0 2   LYS A C   1 ? 
ATOM   24  O O   . LYS A 1 2  ? 4.726  3.332  4.093  1.000 5.724  0 2   LYS A O   1 ? 
ATOM   25  C CB  . LYS A 1 2  ? 7.159  1.887  2.782  1.000 7.167  0 2   LYS A CB  1 ? 
ATOM   26  C CG  . LYS A 1 2  ? 6.713  0.766  1.885  1.000 10.335 0 2   LYS A CG  1 ? 
ATOM   27  C CD  . LYS A 1 2  ? 7.595  -0.472 2.178  1.000 16.173 0 2   LYS A CD  1 ? 
ATOM   28  C CE  . LYS A 1 2  ? 7.327  -1.716 1.411  1.000 19.550 0 2   LYS A CE  1 ? 
ATOM   29  N NZ  . LYS A 1 2  ? 6.031  -2.276 1.851  1.000 22.461 0 2   LYS A NZ  1 ? 
ATOM   30  H H   . LYS A 1 2  ? 6.940  4.419  4.312  1.000 5.419  0 2   LYS A H   1 c 
ATOM   31  H HA  . LYS A 1 2  ? 6.695  3.476  1.615  1.000 5.551  0 2   LYS A HA  1 c 
ATOM   32  H HB2 . LYS A 1 2  ? 8.133  1.964  2.704  1.000 7.148  0 2   LYS A HB2 1 c 
ATOM   33  H HB3 . LYS A 1 2  ? 6.964  1.627  3.707  1.000 7.009  0 2   LYS A HB3 1 c 
ATOM   34  H HG2 . LYS A 1 2  ? 5.771  0.556  2.059  1.000 10.251 0 2   LYS A HG2 1 c 
ATOM   35  H HG3 . LYS A 1 2  ? 6.810  1.032  0.946  1.000 10.446 0 2   LYS A HG3 1 c 
ATOM   36  H HD2 . LYS A 1 2  ? 8.531  -0.221 2.022  1.000 14.639 0 2   LYS A HD2 1 c 
ATOM   37  H HD3 . LYS A 1 2  ? 7.513  -0.683 3.133  1.000 14.878 0 2   LYS A HD3 1 c 
ATOM   38  H HE2 . LYS A 1 2  ? 7.291  -1.521 0.455  1.000 19.234 0 2   LYS A HE2 1 c 
ATOM   39  H HE3 . LYS A 1 2  ? 8.036  -2.369 1.570  1.000 19.237 0 2   LYS A HE3 1 c 
ATOM   40  H HZ1 . LYS A 1 2  ? 6.046  -2.427 2.746  1.000 21.363 0 2   LYS A HZ1 1 c 
ATOM   41  H HZ2 . LYS A 1 2  ? 5.874  -3.060 1.422  1.000 21.824 0 2   LYS A HZ2 1 c 
ATOM   42  H HZ3 . LYS A 1 2  ? 5.361  -1.695 1.657  1.000 20.789 0 2   LYS A HZ3 1 c 
ATOM   43  N N   . PHE A 1 3  ? 4.291  3.164  1.858  1.000 4.945  0 3   PHE A N   1 ? 
ATOM   44  C CA  . PHE A 1 3  ? 2.837  3.174  1.940  1.000 5.343  0 3   PHE A CA  1 ? 
ATOM   45  C C   . PHE A 1 3  ? 2.302  2.089  1.033  1.000 5.340  0 3   PHE A C   1 ? 
ATOM   46  O O   . PHE A 1 3  ? 3.043  1.415  0.309  1.000 6.190  0 3   PHE A O   1 ? 
ATOM   47  C CB  . PHE A 1 3  ? 2.294  4.561  1.532  1.000 6.017  0 3   PHE A CB  1 ? 
ATOM   48  C CG  . PHE A 1 3  ? 2.855  5.690  2.346  1.000 6.782  0 3   PHE A CG  1 ? 
ATOM   49  C CD1 . PHE A 1 3  ? 2.392  5.962  3.620  1.000 7.043  0 3   PHE A CD1 1 ? 
ATOM   50  C CD2 . PHE A 1 3  ? 3.922  6.464  1.868  1.000 8.404  0 3   PHE A CD2 1 ? 
ATOM   51  C CE1 . PHE A 1 3  ? 2.925  6.987  4.385  1.000 7.761  0 3   PHE A CE1 1 ? 
ATOM   52  C CE2 . PHE A 1 3  ? 4.468  7.449  2.654  1.000 10.033 0 3   PHE A CE2 1 ? 
ATOM   53  C CZ  . PHE A 1 3  ? 3.948  7.720  3.888  1.000 9.735  0 3   PHE A CZ  1 ? 
ATOM   54  H H   . PHE A 1 3  ? 4.707  3.078  0.942  1.000 5.072  0 3   PHE A H   1 c 
ATOM   55  H HA  . PHE A 1 3  ? 2.562  2.978  2.869  1.000 5.327  0 3   PHE A HA  1 c 
ATOM   56  H HB2 . PHE A 1 3  ? 2.507  4.713  0.588  1.000 6.056  0 3   PHE A HB2 1 c 
ATOM   57  H HB3 . PHE A 1 3  ? 1.320  4.557  1.625  1.000 5.990  0 3   PHE A HB3 1 c 
ATOM   58  H HD1 . PHE A 1 3  ? 1.673  5.456  3.964  1.000 7.125  0 3   PHE A HD1 1 c 
ATOM   59  H HD2 . PHE A 1 3  ? 4.287  6.285  1.015  1.000 8.219  0 3   PHE A HD2 1 c 
ATOM   60  H HE1 . PHE A 1 3  ? 2.582  7.167  5.246  1.000 7.761  0 3   PHE A HE1 1 c 
ATOM   61  H HE2 . PHE A 1 3  ? 5.170  7.981  2.315  1.000 9.262  0 3   PHE A HE2 1 c 
ATOM   62  H HZ  . PHE A 1 3  ? 4.321  8.413  4.409  1.000 9.106  0 3   PHE A HZ  1 c 
ATOM   63  N N   . GLY A 1 4  ? 0.961  1.976  0.984  1.000 5.532  0 4   GLY A N   1 ? 
ATOM   64  C CA  . GLY A 1 4  ? 0.412  0.890  0.191  1.000 5.919  0 4   GLY A CA  1 ? 
ATOM   65  C C   . GLY A 1 4  ? 0.658  0.941  -1.303 1.000 6.117  0 4   GLY A C   1 ? 
ATOM   66  O O   . GLY A 1 4  ? 0.554  -0.129 -1.963 1.000 8.212  0 4   GLY A O   1 ? 
ATOM   67  H H   . GLY A 1 4  ? 0.350  2.603  1.485  1.000 5.538  0 4   GLY A H   1 c 
ATOM   68  H HA2 . GLY A 1 4  ? 0.779  0.038  0.539  1.000 5.927  0 4   GLY A HA2 1 c 
ATOM   69  H HA3 . GLY A 1 4  ? -0.565 0.863  0.345  1.000 5.906  0 4   GLY A HA3 1 c 
ATOM   70  N N   . GLY A 1 5  ? 0.910  2.122  -1.811 1.000 5.366  0 5   GLY A N   1 ? 
ATOM   71  C CA  . GLY A 1 5  ? 1.199  2.294  -3.234 1.000 5.927  0 5   GLY A CA  1 ? 
ATOM   72  C C   . GLY A 1 5  ? 2.642  2.638  -3.532 1.000 5.027  0 5   GLY A C   1 ? 
ATOM   73  O O   . GLY A 1 5  ? 2.935  2.976  -4.679 1.000 6.614  0 5   GLY A O   1 ? 
ATOM   74  H H   . GLY A 1 5  ? 0.892  2.938  -1.218 1.000 5.619  0 5   GLY A H   1 c 
ATOM   75  H HA2 . GLY A 1 5  ? 0.962  1.462  -3.714 1.000 5.727  0 5   GLY A HA2 1 c 
ATOM   76  H HA3 . GLY A 1 5  ? 0.619  3.014  -3.588 1.000 5.809  0 5   GLY A HA3 1 c 
HETATM 77  N N   . DPN A 1 6  ? 3.556  2.487  -2.585 1.000 5.269  0 6   DPN A N   1 ? 
HETATM 78  C CA  . DPN A 1 6  ? 4.980  2.596  -2.849 1.000 5.266  0 6   DPN A CA  1 ? 
HETATM 79  C C   . DPN A 1 6  ? 5.594  3.613  -1.919 1.000 5.972  0 6   DPN A C   1 ? 
HETATM 80  O O   . DPN A 1 6  ? 5.141  3.807  -0.796 1.000 7.238  0 6   DPN A O   1 ? 
HETATM 81  C CB  . DPN A 1 6  ? 5.651  1.210  -2.751 1.000 6.456  0 6   DPN A CB  1 ? 
HETATM 82  C CG  . DPN A 1 6  ? 5.064  0.272  -3.779 1.000 7.425  0 6   DPN A CG  1 ? 
HETATM 83  C CD1 . DPN A 1 6  ? 5.549  0.228  -5.059 1.000 8.248  0 6   DPN A CD1 1 ? 
HETATM 84  C CD2 . DPN A 1 6  ? 3.897  -0.440 -3.475 1.000 9.333  0 6   DPN A CD2 1 ? 
HETATM 85  C CE1 . DPN A 1 6  ? 4.944  -0.615 -6.000 1.000 10.628 0 6   DPN A CE1 1 ? 
HETATM 86  C CE2 . DPN A 1 6  ? 3.283  -1.254 -4.433 1.000 10.283 0 6   DPN A CE2 1 ? 
HETATM 87  C CZ  . DPN A 1 6  ? 3.773  -1.331 -5.702 1.000 10.751 0 6   DPN A CZ  1 ? 
HETATM 88  H H   . DPN A 1 6  ? 3.259  2.288  -1.643 1.000 5.124  0 6   DPN A H   1 c 
HETATM 89  H HA  . DPN A 1 6  ? 5.096  2.926  -3.773 1.000 5.456  0 6   DPN A HA  1 c 
HETATM 90  H HB2 . DPN A 1 6  ? 5.510  0.846  -1.852 1.000 6.256  0 6   DPN A HB2 1 c 
HETATM 91  H HB3 . DPN A 1 6  ? 6.614  1.305  -2.903 1.000 6.251  0 6   DPN A HB3 1 c 
HETATM 92  H HD1 . DPN A 1 6  ? 6.325  0.714  -5.287 1.000 8.627  0 6   DPN A HD1 1 c 
HETATM 93  H HD2 . DPN A 1 6  ? 3.528  -0.379 -2.608 1.000 8.993  0 6   DPN A HD2 1 c 
HETATM 94  H HE1 . DPN A 1 6  ? 5.300  -0.658 -6.873 1.000 9.656  0 6   DPN A HE1 1 c 
HETATM 95  H HE2 . DPN A 1 6  ? 2.512  -1.747 -4.199 1.000 9.777  0 6   DPN A HE2 1 c 
HETATM 96  H HZ  . DPN A 1 6  ? 3.374  -1.907 -6.342 1.000 10.238 0 6   DPN A HZ  1 c 
HETATM 97  N N   . DGL A 1 7  ? 6.705  4.184  -2.372 1.000 5.224  0 7   DGL A N   1 ? 
HETATM 98  C CA  . DGL A 1 7  ? 7.430  5.098  -1.483 1.000 5.345  0 7   DGL A CA  1 ? 
HETATM 99  C C   . DGL A 1 7  ? 8.898  5.089  -1.832 1.000 5.127  0 7   DGL A C   1 ? 
HETATM 100 O O   . DGL A 1 7  ? 9.290  4.943  -2.988 1.000 5.711  0 7   DGL A O   1 ? 
HETATM 101 C CB  . DGL A 1 7  ? 6.926  6.579  -1.642 1.000 7.135  0 7   DGL A CB  1 ? 
HETATM 102 C CG  . DGL A 1 7  ? 7.452  7.543  -0.612 1.000 9.130  0 7   DGL A CG  1 ? 
HETATM 103 C CD  . DGL A 1 7  ? 7.124  8.982  -0.887 1.000 16.489 0 7   DGL A CD  1 ? 
HETATM 104 O OE1 . DGL A 1 7  ? 6.209  9.202  -1.712 1.000 25.008 0 7   DGL A OE1 1 ? 
HETATM 105 O OE2 . DGL A 1 7  ? 7.692  9.872  -0.223 1.000 19.929 0 7   DGL A OE2 1 ? 
HETATM 106 H H   . DGL A 1 7  ? 7.045  4.016  -3.336 1.000 5.224  0 7   DGL A H   1 c 
HETATM 107 H HA  . DGL A 1 7  ? 7.306  4.793  -0.434 1.000 5.466  0 7   DGL A HA  1 c 
HETATM 108 H HB2 . DGL A 1 7  ? 7.210  6.935  -2.634 1.000 7.019  0 7   DGL A HB2 1 c 
HETATM 109 H HB3 . DGL A 1 7  ? 5.835  6.579  -1.598 1.000 7.098  0 7   DGL A HB3 1 c 
HETATM 110 H HG2 . DGL A 1 7  ? 7.041  7.271  0.363  1.000 9.151  0 7   DGL A HG2 1 c 
HETATM 111 H HG3 . DGL A 1 7  ? 8.536  7.472  -0.534 1.000 8.704  0 7   DGL A HG3 1 c 
HETATM 112 N N   . DPN A 1 8  ? 9.721  5.193  -0.787 1.000 5.522  0 8   DPN A N   1 ? 
HETATM 113 C CA  . DPN A 1 8  ? 11.157 5.145  -0.843 1.000 5.516  0 8   DPN A CA  1 ? 
HETATM 114 C C   . DPN A 1 8  ? 11.688 6.258  0.065  1.000 6.027  0 8   DPN A C   1 ? 
HETATM 115 O O   . DPN A 1 8  ? 10.930 6.977  0.741  1.000 5.972  0 8   DPN A O   1 ? 
HETATM 116 C CB  . DPN A 1 8  ? 11.668 3.765  -0.420 1.000 6.414  0 8   DPN A CB  1 ? 
HETATM 117 C CG  . DPN A 1 8  ? 11.121 2.627  -1.226 1.000 6.682  0 8   DPN A CG  1 ? 
HETATM 118 C CD1 . DPN A 1 8  ? 11.604 2.344  -2.490 1.000 7.180  0 8   DPN A CD1 1 ? 
HETATM 119 C CD2 . DPN A 1 8  ? 10.004 1.948  -0.761 1.000 9.256  0 8   DPN A CD2 1 ? 
HETATM 120 C CE1 . DPN A 1 8  ? 11.065 1.281  -3.230 1.000 8.696  0 8   DPN A CE1 1 ? 
HETATM 121 C CE2 . DPN A 1 8  ? 9.435  0.896  -1.510 1.000 10.607 0 8   DPN A CE2 1 ? 
HETATM 122 C CZ  . DPN A 1 8  ? 9.977  0.594  -2.731 1.000 9.746  0 8   DPN A CZ  1 ? 
HETATM 123 H H   . DPN A 1 8  ? 9.300  5.293  0.132  1.000 5.459  0 8   DPN A H   1 c 
HETATM 124 H HA  . DPN A 1 8  ? 11.450 5.326  -1.771 1.000 5.611  0 8   DPN A HA  1 c 
HETATM 125 H HB2 . DPN A 1 8  ? 11.437 3.626  0.522  1.000 6.361  0 8   DPN A HB2 1 c 
HETATM 126 H HB3 . DPN A 1 8  ? 12.645 3.760  -0.492 1.000 6.303  0 8   DPN A HB3 1 c 
HETATM 127 H HD1 . DPN A 1 8  ? 12.358 2.808  -2.816 1.000 7.296  0 8   DPN A HD1 1 c 
HETATM 128 H HD2 . DPN A 1 8  ? 9.649  2.161  0.087  1.000 8.493  0 8   DPN A HD2 1 c 
HETATM 129 H HE1 . DPN A 1 8  ? 11.416 1.066  -4.079 1.000 8.383  0 8   DPN A HE1 1 c 
HETATM 130 H HE2 . DPN A 1 8  ? 8.698  0.410  -1.175 1.000 9.904  0 8   DPN A HE2 1 c 
HETATM 131 H HZ  . DPN A 1 8  ? 9.602  -0.107 -3.240 1.000 9.230  0 8   DPN A HZ  1 c 
ATOM   132 N N   . GLY A 1 9  ? 13.028 6.379  0.102  1.000 6.409  0 9   GLY A N   1 ? 
ATOM   133 C CA  . GLY A 1 9  ? 13.620 7.458  0.872  1.000 6.832  0 9   GLY A CA  1 ? 
ATOM   134 C C   . GLY A 1 9  ? 13.356 7.370  2.378  1.000 6.406  0 9   GLY A C   1 ? 
ATOM   135 O O   . GLY A 1 9  ? 13.540 8.384  3.068  1.000 8.919  0 9   GLY A O   1 ? 
ATOM   136 H H   . GLY A 1 9  ? 13.623 5.741  -0.406 1.000 6.443  0 9   GLY A H   1 c 
ATOM   137 H HA2 . GLY A 1 9  ? 14.597 7.456  0.716  1.000 6.688  0 9   GLY A HA2 1 c 
ATOM   138 H HA3 . GLY A 1 9  ? 13.266 8.318  0.533  1.000 6.714  0 9   GLY A HA3 1 c 
ATOM   139 N N   . GLY A 1 10 ? 13.058 6.177  2.878  1.000 6.138  0 10  GLY A N   1 ? 
ATOM   140 C CA  . GLY A 1 10 ? 12.788 6.003  4.296  1.000 6.427  0 10  GLY A CA  1 ? 
ATOM   141 C C   . GLY A 1 10 ? 11.334 5.700  4.595  1.000 5.445  0 10  GLY A C   1 ? 
ATOM   142 O O   . GLY A 1 10 ? 11.064 5.290  5.730  1.000 6.577  0 10  GLY A O   1 ? 
ATOM   143 H H   . GLY A 1 10 ? 13.034 5.368  2.276  1.000 6.243  0 10  GLY A H   1 c 
ATOM   144 H HA2 . GLY A 1 10 ? 13.349 5.261  4.635  1.000 6.253  0 10  GLY A HA2 1 c 
ATOM   145 H HA3 . GLY A 1 10 ? 13.053 6.824  4.780  1.000 6.438  0 10  GLY A HA3 1 c 
HETATM 146 S S   . DMS B 2 .  ? 6.321  10.838 3.536  1.000 30.959 0 101 DMS A S   1 ? 
HETATM 147 O O   . DMS B 2 .  ? 5.588  11.980 4.315  1.000 41.289 0 101 DMS A O   1 ? 
HETATM 148 C C1  . DMS B 2 .  ? 7.982  11.497 3.523  1.000 38.078 0 101 DMS A C1  1 ? 
HETATM 149 C C2  . DMS B 2 .  ? 5.968  11.262 1.821  1.000 41.726 0 101 DMS A C2  1 ? 
HETATM 150 H H11 . DMS B 2 .  ? 8.517  11.085 2.776  1.000 32.996 0 101 DMS A H11 1 c 
HETATM 151 H H12 . DMS B 2 .  ? 8.405  11.279 4.381  1.000 33.270 0 101 DMS A H12 1 c 
HETATM 152 H H13 . DMS B 2 .  ? 7.937  12.493 3.406  1.000 33.432 0 101 DMS A H13 1 c 
HETATM 153 H H21 . DMS B 2 .  ? 5.234  11.915 1.793  1.000 39.105 0 101 DMS A H21 1 c 
HETATM 154 H H22 . DMS B 2 .  ? 5.697  10.453 1.338  1.000 38.815 0 101 DMS A H22 1 c 
HETATM 155 H H23 . DMS B 2 .  ? 6.765  11.655 1.420  1.000 38.049 0 101 DMS A H23 1 c 
HETATM 156 O O   . HOH C 3 .  ? 9.813  9.454  1.274  1.000 14.525 0 201 HOH A O   1 ? 
HETATM 157 O O   . HOH C 3 .  ? 4.342  -1.119 0.066  1.000 17.763 0 202 HOH A O   1 ? 
HETATM 158 O O   . HOH C 3 .  ? 3.596  8.415  -1.531 1.000 25.285 0 203 HOH A O   1 ? 
HETATM 159 O O   . HOH C 3 .  ? 14.454 9.359  5.463  1.000 22.318 0 204 HOH A O   1 ? 
HETATM 160 O O   . HOH C 3 .  ? 14.951 4.976  -1.442 1.000 7.369  0 205 HOH A O   1 ? 
HETATM 161 O O   . HOH C 3 .  ? -0.579 -0.868 -4.462 1.000 17.128 0 206 HOH A O   1 ? 
HETATM 162 O O   . HOH C 3 .  ? 13.125 3.326  2.548  1.000 7.488  0 207 HOH A O   1 ? 
HETATM 163 O O   . HOH C 3 .  ? 3.175  5.938  -1.901 1.000 13.586 0 208 HOH A O   1 ? 
HETATM 164 O O   . HOH C 3 .  ? -1.993 -1.775 -1.246 1.000 31.727 0 209 HOH A O   1 ? 
HETATM 165 O O   . HOH C 3 .  ? 11.859 11.022 1.522  1.000 38.626 0 210 HOH A O   1 ? 
HETATM 166 O O   . HOH C 3 .  ? 11.253 1.243  2.653  1.000 20.705 0 211 HOH A O   1 ? 
HETATM 167 O O   . HOH C 3 .  ? 13.458 11.284 7.486  1.000 58.589 0 212 HOH A O   1 ? 
HETATM 168 O O   . HOH C 3 .  ? 11.315 -1.054 0.891  1.000 32.646 0 213 HOH A O   1 ? 
# 
loop_
_atom_site_anisotrop.id 
_atom_site_anisotrop.type_symbol 
_atom_site_anisotrop.pdbx_label_atom_id 
_atom_site_anisotrop.pdbx_label_alt_id 
_atom_site_anisotrop.pdbx_label_comp_id 
_atom_site_anisotrop.pdbx_label_asym_id 
_atom_site_anisotrop.pdbx_label_seq_id 
_atom_site_anisotrop.pdbx_PDB_ins_code 
_atom_site_anisotrop.U[1][1] 
_atom_site_anisotrop.U[2][2] 
_atom_site_anisotrop.U[3][3] 
_atom_site_anisotrop.U[1][2] 
_atom_site_anisotrop.U[1][3] 
_atom_site_anisotrop.U[2][3] 
_atom_site_anisotrop.pdbx_auth_seq_id 
_atom_site_anisotrop.pdbx_auth_comp_id 
_atom_site_anisotrop.pdbx_auth_asym_id 
_atom_site_anisotrop.pdbx_auth_atom_id 
1   N N   . PHE A 1  ? 0.064 0.040 0.090 -0.003 -0.032 -0.007 1   PHE A N   
2   C CA  . PHE A 1  ? 0.065 0.044 0.089 -0.003 -0.030 -0.002 1   PHE A CA  
3   C C   . PHE A 1  ? 0.060 0.060 0.096 -0.004 -0.024 -0.012 1   PHE A C   
4   O O   . PHE A 1  ? 0.078 0.097 0.108 -0.020 -0.018 -0.015 1   PHE A O   
5   C CB  . PHE A 1  ? 0.085 0.041 0.123 -0.008 -0.025 0.007  1   PHE A CB  
6   C CG  . PHE A 1  ? 0.108 0.039 0.127 -0.009 -0.028 0.002  1   PHE A CG  
7   C CD1 . PHE A 1  ? 0.122 0.051 0.146 -0.015 -0.033 -0.007 1   PHE A CD1 
8   C CD2 . PHE A 1  ? 0.169 0.043 0.134 -0.026 -0.021 -0.008 1   PHE A CD2 
9   C CE1 . PHE A 1  ? 0.163 0.049 0.159 -0.034 -0.038 -0.006 1   PHE A CE1 
10  C CE2 . PHE A 1  ? 0.223 0.085 0.133 -0.050 -0.022 -0.021 1   PHE A CE2 
11  C CZ  . PHE A 1  ? 0.208 0.062 0.130 -0.036 -0.041 -0.019 1   PHE A CZ  
12  H H1  . PHE A 1  ? 0.065 0.043 0.092 -0.003 -0.032 -0.006 1   PHE A H1  
13  H HA  . PHE A 1  ? 0.068 0.045 0.092 -0.004 -0.028 -0.002 1   PHE A HA  
14  H HB2 . PHE A 1  ? 0.084 0.042 0.115 -0.007 -0.028 0.002  1   PHE A HB2 
15  H HB3 . PHE A 1  ? 0.084 0.041 0.113 -0.007 -0.027 0.003  1   PHE A HB3 
16  H HD1 . PHE A 1  ? 0.129 0.048 0.143 -0.018 -0.032 -0.005 1   PHE A HD1 
17  H HD2 . PHE A 1  ? 0.161 0.051 0.132 -0.024 -0.024 -0.007 1   PHE A HD2 
18  H HE1 . PHE A 1  ? 0.159 0.052 0.148 -0.030 -0.036 -0.009 1   PHE A HE1 
19  H HE2 . PHE A 1  ? 0.198 0.066 0.134 -0.038 -0.027 -0.015 1   PHE A HE2 
20  H HZ  . PHE A 1  ? 0.193 0.060 0.134 -0.038 -0.037 -0.018 1   PHE A HZ  
21  N N   . LYS A 2  ? 0.065 0.045 0.095 -0.006 -0.026 -0.013 2   LYS A N   
22  C CA  . LYS A 2  ? 0.072 0.035 0.094 -0.008 -0.023 -0.011 2   LYS A CA  
23  C C   . LYS A 2  ? 0.072 0.037 0.089 -0.018 -0.033 -0.010 2   LYS A C   
24  O O   . LYS A 2  ? 0.063 0.067 0.087 -0.003 -0.033 0.002  2   LYS A O   
25  C CB  . LYS A 2  ? 0.094 0.051 0.128 0.003  -0.017 -0.010 2   LYS A CB  
26  C CG  . LYS A 2  ? 0.132 0.075 0.185 -0.007 -0.012 -0.046 2   LYS A CG  
27  C CD  . LYS A 2  ? 0.228 0.116 0.271 0.034  -0.007 -0.028 2   LYS A CD  
28  C CE  . LYS A 2  ? 0.307 0.117 0.319 0.034  -0.002 -0.033 2   LYS A CE  
29  N NZ  . LYS A 2  ? 0.322 0.155 0.377 0.007  -0.016 0.014  2   LYS A NZ  
30  H H   . LYS A 2  ? 0.066 0.046 0.094 -0.006 -0.025 -0.012 2   LYS A H   
31  H HA  . LYS A 2  ? 0.074 0.041 0.096 -0.008 -0.025 -0.010 2   LYS A HA  
32  H HB2 . LYS A 2  ? 0.094 0.051 0.127 -0.002 -0.019 -0.016 2   LYS A HB2 
33  H HB3 . LYS A 2  ? 0.093 0.049 0.125 -0.002 -0.019 -0.016 2   LYS A HB3 
34  H HG2 . LYS A 2  ? 0.132 0.074 0.183 0.000  -0.013 -0.031 2   LYS A HG2 
35  H HG3 . LYS A 2  ? 0.136 0.075 0.187 0.002  -0.014 -0.033 2   LYS A HG3 
36  H HD2 . LYS A 2  ? 0.218 0.098 0.240 0.025  -0.012 -0.035 2   LYS A HD2 
37  H HD3 . LYS A 2  ? 0.207 0.100 0.258 0.021  -0.010 -0.038 2   LYS A HD3 
38  H HE2 . LYS A 2  ? 0.286 0.125 0.320 0.028  -0.006 -0.024 2   LYS A HE2 
39  H HE3 . LYS A 2  ? 0.288 0.126 0.317 0.026  -0.006 -0.023 2   LYS A HE3 
40  H HZ1 . LYS A 2  ? 0.306 0.143 0.363 0.016  -0.008 -0.006 2   LYS A HZ1 
41  H HZ2 . LYS A 2  ? 0.313 0.158 0.358 0.018  -0.007 0.005  2   LYS A HZ2 
42  H HZ3 . LYS A 2  ? 0.305 0.145 0.340 0.006  -0.005 -0.007 2   LYS A HZ3 
43  N N   . PHE A 3  ? 0.067 0.040 0.082 -0.006 -0.032 -0.003 3   PHE A N   
44  C CA  . PHE A 3  ? 0.070 0.045 0.088 -0.008 -0.030 0.001  3   PHE A CA  
45  C C   . PHE A 3  ? 0.074 0.039 0.090 -0.001 -0.041 0.005  3   PHE A C   
46  O O   . PHE A 3  ? 0.068 0.061 0.106 0.001  -0.034 0.004  3   PHE A O   
47  C CB  . PHE A 3  ? 0.083 0.042 0.103 -0.013 -0.034 0.005  3   PHE A CB  
48  C CG  . PHE A 3  ? 0.100 0.051 0.108 -0.009 -0.043 -0.002 3   PHE A CG  
49  C CD1 . PHE A 3  ? 0.087 0.063 0.117 -0.009 -0.039 -0.006 3   PHE A CD1 
50  C CD2 . PHE A 3  ? 0.138 0.055 0.127 -0.027 -0.034 0.001  3   PHE A CD2 
51  C CE1 . PHE A 3  ? 0.115 0.069 0.111 -0.010 -0.036 -0.018 3   PHE A CE1 
52  C CE2 . PHE A 3  ? 0.171 0.058 0.152 -0.054 -0.027 -0.007 3   PHE A CE2 
53  C CZ  . PHE A 3  ? 0.145 0.080 0.145 -0.042 -0.040 -0.013 3   PHE A CZ  
54  H H   . PHE A 3  ? 0.069 0.040 0.084 -0.009 -0.031 -0.004 3   PHE A H   
55  H HA  . PHE A 3  ? 0.072 0.042 0.088 -0.007 -0.033 0.002  3   PHE A HA  
56  H HB2 . PHE A 3  ? 0.084 0.045 0.101 -0.011 -0.035 0.002  3   PHE A HB2 
57  H HB3 . PHE A 3  ? 0.083 0.044 0.100 -0.011 -0.035 0.002  3   PHE A HB3 
58  H HD1 . PHE A 3  ? 0.097 0.060 0.114 -0.012 -0.038 -0.007 3   PHE A HD1 
59  H HD2 . PHE A 3  ? 0.131 0.055 0.126 -0.027 -0.036 -0.002 3   PHE A HD2 
60  H HE1 . PHE A 3  ? 0.113 0.068 0.114 -0.016 -0.035 -0.014 3   PHE A HE1 
61  H HE2 . PHE A 3  ? 0.150 0.062 0.140 -0.042 -0.032 -0.006 3   PHE A HE2 
62  H HZ  . PHE A 3  ? 0.139 0.072 0.135 -0.034 -0.036 -0.011 3   PHE A HZ  
63  N N   . GLY A 4  ? 0.074 0.039 0.098 -0.010 -0.029 -0.005 4   GLY A N   
64  C CA  . GLY A 4  ? 0.080 0.039 0.106 -0.014 -0.024 -0.008 4   GLY A CA  
65  C C   . GLY A 4  ? 0.073 0.047 0.112 -0.010 -0.036 -0.004 4   GLY A C   
66  O O   . GLY A 4  ? 0.125 0.059 0.128 -0.023 -0.037 -0.010 4   GLY A O   
67  H H   . GLY A 4  ? 0.075 0.038 0.097 -0.008 -0.030 -0.004 4   GLY A H   
68  H HA2 . GLY A 4  ? 0.077 0.043 0.105 -0.012 -0.028 -0.007 4   GLY A HA2 
69  H HA3 . GLY A 4  ? 0.078 0.041 0.105 -0.012 -0.028 -0.006 4   GLY A HA3 
70  N N   . GLY A 5  ? 0.064 0.039 0.101 -0.001 -0.033 -0.002 5   GLY A N   
71  C CA  . GLY A 5  ? 0.069 0.057 0.099 -0.005 -0.033 -0.012 5   GLY A CA  
72  C C   . GLY A 5  ? 0.068 0.031 0.092 -0.006 -0.037 -0.001 5   GLY A C   
73  O O   . GLY A 5  ? 0.067 0.081 0.102 -0.007 -0.048 0.005  5   GLY A O   
74  H H   . GLY A 5  ? 0.067 0.044 0.102 -0.004 -0.034 -0.005 5   GLY A H   
75  H HA2 . GLY A 5  ? 0.069 0.049 0.100 -0.005 -0.034 -0.006 5   GLY A HA2 
76  H HA3 . GLY A 5  ? 0.071 0.051 0.099 -0.008 -0.032 -0.008 5   GLY A HA3 
77  N N   . DPN A 6  ? 0.070 0.056 0.075 -0.009 -0.029 -0.006 6   DPN A N   
78  C CA  . DPN A 6  ? 0.070 0.053 0.077 -0.002 -0.028 -0.003 6   DPN A CA  
79  C C   . DPN A 6  ? 0.067 0.073 0.088 -0.013 -0.030 -0.007 6   DPN A C   
80  O O   . DPN A 6  ? 0.078 0.106 0.091 -0.020 -0.030 -0.017 6   DPN A O   
81  C CB  . DPN A 6  ? 0.090 0.052 0.103 -0.001 -0.024 0.006  6   DPN A CB  
82  C CG  . DPN A 6  ? 0.112 0.045 0.125 0.004  -0.019 -0.006 6   DPN A CG  
83  C CD1 . DPN A 6  ? 0.158 0.033 0.122 0.013  -0.026 0.011  6   DPN A CD1 
84  C CD2 . DPN A 6  ? 0.131 0.069 0.155 -0.015 -0.007 -0.004 6   DPN A CD2 
85  C CE1 . DPN A 6  ? 0.196 0.085 0.123 -0.014 -0.014 -0.008 6   DPN A CE1 
86  C CE2 . DPN A 6  ? 0.146 0.077 0.168 -0.026 -0.013 0.002  6   DPN A CE2 
87  C CZ  . DPN A 6  ? 0.184 0.070 0.155 -0.014 -0.036 -0.012 6   DPN A CZ  
88  H H   . DPN A 6  ? 0.069 0.048 0.077 -0.006 -0.030 -0.003 6   DPN A H   
89  H HA  . DPN A 6  ? 0.072 0.057 0.079 -0.005 -0.028 -0.002 6   DPN A HA  
90  H HB2 . DPN A 6  ? 0.088 0.051 0.099 0.000  -0.024 0.001  6   DPN A HB2 
91  H HB3 . DPN A 6  ? 0.088 0.051 0.098 0.000  -0.025 0.000  6   DPN A HB3 
92  H HD1 . DPN A 6  ? 0.154 0.049 0.125 0.007  -0.023 0.002  6   DPN A HD1 
93  H HD2 . DPN A 6  ? 0.130 0.063 0.148 -0.011 -0.014 -0.003 6   DPN A HD2 
94  H HE1 . DPN A 6  ? 0.176 0.066 0.125 -0.007 -0.020 -0.004 6   DPN A HE1 
95  H HE2 . DPN A 6  ? 0.144 0.069 0.158 -0.022 -0.015 -0.001 6   DPN A HE2 
96  H HZ  . DPN A 6  ? 0.172 0.071 0.147 -0.017 -0.026 -0.009 6   DPN A HZ  
97  N N   . DGL A 7  ? 0.066 0.050 0.083 -0.001 -0.027 -0.012 7   DGL A N   
98  C CA  . DGL A 7  ? 0.073 0.044 0.086 -0.001 -0.034 -0.009 7   DGL A CA  
99  C C   . DGL A 7  ? 0.071 0.033 0.091 -0.008 -0.034 -0.005 7   DGL A C   
100 O O   . DGL A 7  ? 0.070 0.052 0.095 -0.002 -0.032 -0.018 7   DGL A O   
101 C CB  . DGL A 7  ? 0.099 0.044 0.128 0.002  -0.036 -0.008 7   DGL A CB  
102 C CG  . DGL A 7  ? 0.116 0.058 0.173 0.008  -0.057 -0.024 7   DGL A CG  
103 C CD  . DGL A 7  ? 0.272 0.066 0.289 0.051  -0.105 -0.034 7   DGL A CD  
104 O OE1 . DGL A 7  ? 0.330 0.188 0.432 0.085  -0.211 -0.076 7   DGL A OE1 
105 O OE2 . DGL A 7  ? 0.305 0.068 0.384 0.033  -0.108 -0.038 7   DGL A OE2 
106 H H   . DGL A 7  ? 0.068 0.047 0.084 -0.001 -0.028 -0.011 7   DGL A H   
107 H HA  . DGL A 7  ? 0.074 0.045 0.089 -0.003 -0.033 -0.008 7   DGL A HA  
108 H HB2 . DGL A 7  ? 0.096 0.047 0.124 0.002  -0.040 -0.011 7   DGL A HB2 
109 H HB3 . DGL A 7  ? 0.098 0.047 0.125 0.003  -0.040 -0.012 7   DGL A HB3 
110 H HG2 . DGL A 7  ? 0.123 0.055 0.170 0.012  -0.056 -0.020 7   DGL A HG2 
111 H HG3 . DGL A 7  ? 0.116 0.054 0.161 0.010  -0.053 -0.018 7   DGL A HG3 
112 N N   . DPN A 8  ? 0.062 0.053 0.094 -0.004 -0.034 -0.003 8   DPN A N   
113 C CA  . DPN A 8  ? 0.065 0.052 0.093 -0.007 -0.026 -0.000 8   DPN A CA  
114 C C   . DPN A 8  ? 0.078 0.049 0.102 0.000  -0.041 0.002  8   DPN A C   
115 O O   . DPN A 8  ? 0.084 0.047 0.096 -0.007 -0.042 -0.002 8   DPN A O   
116 C CB  . DPN A 8  ? 0.082 0.057 0.105 0.002  -0.032 -0.001 8   DPN A CB  
117 C CG  . DPN A 8  ? 0.088 0.064 0.103 0.002  -0.046 -0.000 8   DPN A CG  
118 C CD1 . DPN A 8  ? 0.089 0.061 0.123 0.003  -0.036 -0.006 8   DPN A CD1 
119 C CD2 . DPN A 8  ? 0.125 0.103 0.123 -0.019 -0.030 -0.011 8   DPN A CD2 
120 C CE1 . DPN A 8  ? 0.112 0.096 0.123 0.002  -0.045 -0.024 8   DPN A CE1 
121 C CE2 . DPN A 8  ? 0.158 0.104 0.141 -0.028 -0.045 -0.006 8   DPN A CE2 
122 C CZ  . DPN A 8  ? 0.156 0.068 0.146 -0.015 -0.047 -0.024 8   DPN A CZ  
123 H H   . DPN A 8  ? 0.067 0.047 0.093 -0.005 -0.033 -0.003 8   DPN A H   
124 H HA  . DPN A 8  ? 0.069 0.052 0.092 -0.004 -0.030 -0.000 8   DPN A HA  
125 H HB2 . DPN A 8  ? 0.080 0.059 0.103 -0.001 -0.034 -0.001 8   DPN A HB2 
126 H HB3 . DPN A 8  ? 0.081 0.058 0.101 -0.001 -0.034 -0.000 8   DPN A HB3 
127 H HD1 . DPN A 8  ? 0.092 0.068 0.118 -0.001 -0.039 -0.008 8   DPN A HD1 
128 H HD2 . DPN A 8  ? 0.116 0.088 0.119 -0.013 -0.038 -0.007 8   DPN A HD2 
129 H HE1 . DPN A 8  ? 0.114 0.080 0.125 -0.002 -0.041 -0.019 8   DPN A HE1 
130 H HE2 . DPN A 8  ? 0.147 0.094 0.136 -0.019 -0.043 -0.012 8   DPN A HE2 
131 H HZ  . DPN A 8  ? 0.139 0.077 0.134 -0.015 -0.047 -0.022 8   DPN A HZ  
132 N N   . GLY A 9  ? 0.079 0.054 0.111 -0.006 -0.041 0.003  9   GLY A N   
133 C CA  . GLY A 9  ? 0.084 0.063 0.113 -0.008 -0.033 -0.002 9   GLY A CA  
134 C C   . GLY A 9  ? 0.074 0.053 0.117 -0.007 -0.040 -0.012 9   GLY A C   
135 O O   . GLY A 9  ? 0.154 0.056 0.129 -0.017 -0.042 -0.025 9   GLY A O   
136 H H   . GLY A 9  ? 0.080 0.056 0.109 -0.005 -0.040 0.002  9   GLY A H   
137 H HA2 . GLY A 9  ? 0.082 0.059 0.113 -0.007 -0.037 -0.004 9   GLY A HA2 
138 H HA3 . GLY A 9  ? 0.081 0.061 0.113 -0.008 -0.037 -0.004 9   GLY A HA3 
139 N N   . GLY A 10 ? 0.065 0.058 0.109 -0.012 -0.037 -0.005 10  GLY A N   
140 C CA  . GLY A 10 ? 0.058 0.079 0.107 -0.001 -0.035 -0.005 10  GLY A CA  
141 C C   . GLY A 10 ? 0.063 0.045 0.099 -0.001 -0.034 -0.008 10  GLY A C   
142 O O   . GLY A 10 ? 0.081 0.067 0.102 0.007  -0.038 0.002  10  GLY A O   
143 H H   . GLY A 10 ? 0.066 0.061 0.110 -0.008 -0.037 -0.007 10  GLY A H   
144 H HA2 . GLY A 10 ? 0.063 0.068 0.107 -0.004 -0.034 -0.006 10  GLY A HA2 
145 H HA3 . GLY A 10 ? 0.064 0.072 0.109 -0.002 -0.034 -0.003 10  GLY A HA3 
146 S S   . DMS B .  ? 0.403 0.277 0.497 -0.088 -0.006 -0.093 101 DMS A S   
147 O O   . DMS B .  ? 0.640 0.260 0.670 0.154  -0.232 -0.151 101 DMS A O   
148 C C1  . DMS B .  ? 0.571 0.284 0.591 -0.375 -0.007 -0.124 101 DMS A C1  
149 C C2  . DMS B .  ? 0.624 0.411 0.550 -0.014 0.084  -0.001 101 DMS A C2  
150 H H11 . DMS B .  ? 0.500 0.202 0.552 -0.296 -0.027 -0.083 101 DMS A H11 
151 H H12 . DMS B .  ? 0.502 0.191 0.571 -0.287 -0.002 -0.100 101 DMS A H12 
152 H H13 . DMS B .  ? 0.507 0.196 0.568 -0.296 -0.004 -0.089 101 DMS A H13 
153 H H21 . DMS B .  ? 0.564 0.385 0.536 -0.045 0.059  -0.020 101 DMS A H21 
154 H H22 . DMS B .  ? 0.544 0.389 0.542 -0.011 0.069  0.004  101 DMS A H22 
155 H H23 . DMS B .  ? 0.564 0.349 0.534 -0.034 0.038  -0.029 101 DMS A H23 
156 O O   . HOH C .  ? 0.292 0.085 0.175 0.052  -0.051 -0.001 201 HOH A O   
157 O O   . HOH C .  ? 0.383 0.090 0.202 0.071  -0.014 0.011  202 HOH A O   
158 O O   . HOH C .  ? 0.516 0.132 0.313 0.110  -0.116 -0.027 203 HOH A O   
159 O O   . HOH C .  ? 0.353 0.189 0.306 0.058  -0.153 -0.090 204 HOH A O   
160 O O   . HOH C .  ? 0.110 0.068 0.101 0.015  -0.037 0.004  205 HOH A O   
161 O O   . HOH C .  ? 0.171 0.242 0.239 -0.014 -0.066 -0.063 206 HOH A O   
162 O O   . HOH C .  ? 0.111 0.069 0.104 0.011  -0.041 -0.000 207 HOH A O   
163 O O   . HOH C .  ? 0.133 0.222 0.161 -0.020 -0.041 0.015  208 HOH A O   
164 O O   . HOH C .  ? 0.295 0.291 0.620 -0.020 -0.134 0.089  209 HOH A O   
165 O O   . HOH C .  ? 0.423 0.472 0.572 -0.124 0.097  -0.303 210 HOH A O   
166 O O   . HOH C .  ? 0.123 0.440 0.223 -0.124 -0.051 0.034  211 HOH A O   
167 O O   . HOH C .  ? 0.664 0.612 0.950 0.045  0.004  -0.211 212 HOH A O   
168 O O   . HOH C .  ? 0.340 0.503 0.397 0.141  -0.050 0.128  213 HOH A O   
# 
