data_9DYY
# 
_entry.id   9DYY 
# 
_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   9DYY         pdb_00009dyy 10.2210/pdb9dyy/pdb 
WWPDB D_1000289118 ?            ?                   
# 
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                        9DYY 
_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 'VVGG(DVA)(DVA)'                  526.650 4 ? ? ? ? 
2 non-polymer syn 1,1,1,3,3,3-hexafluoropropan-2-ol 168.038 4 ? ? ? ? 
# 
_entity_poly.entity_id                      1 
_entity_poly.type                           'polypeptide(L)' 
_entity_poly.nstd_linkage                   no 
_entity_poly.nstd_monomer                   yes 
_entity_poly.pdbx_seq_one_letter_code       'VVGG(DVA)(DVA)(NH2)' 
_entity_poly.pdbx_seq_one_letter_code_can   VVGGVVX 
_entity_poly.pdbx_strand_id                 A,B,C,D 
_entity_poly.pdbx_target_identifier         ? 
# 
_pdbx_entity_nonpoly.entity_id   2 
_pdbx_entity_nonpoly.name        1,1,1,3,3,3-hexafluoropropan-2-ol 
_pdbx_entity_nonpoly.comp_id     CFH 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1 VAL n 
1 2 VAL n 
1 3 GLY n 
1 4 GLY n 
1 5 DVA n 
1 6 DVA n 
1 7 NH2 n 
# 
_pdbx_entity_src_syn.entity_id              1 
_pdbx_entity_src_syn.pdbx_src_id            1 
_pdbx_entity_src_syn.pdbx_alt_source_flag   sample 
_pdbx_entity_src_syn.pdbx_beg_seq_num       1 
_pdbx_entity_src_syn.pdbx_end_seq_num       7 
_pdbx_entity_src_syn.organism_scientific    'synthetic construct' 
_pdbx_entity_src_syn.organism_common_name   ? 
_pdbx_entity_src_syn.ncbi_taxonomy_id       32630 
_pdbx_entity_src_syn.details                ? 
# 
loop_
_chem_comp.id 
_chem_comp.type 
_chem_comp.mon_nstd_flag 
_chem_comp.name 
_chem_comp.pdbx_synonyms 
_chem_comp.formula 
_chem_comp.formula_weight 
CFH non-polymer         . 1,1,1,3,3,3-hexafluoropropan-2-ol ? 'C3 H2 F6 O'  168.038 
DVA 'D-peptide linking' . D-VALINE                          ? 'C5 H11 N O2' 117.146 
GLY 'peptide linking'   y GLYCINE                           ? 'C2 H5 N O2'  75.067  
NH2 non-polymer         . 'AMINO GROUP'                     ? 'H2 N'        16.023  
VAL 'L-peptide linking' y VALINE                            ? 'C5 H11 N O2' 117.146 
# 
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 DVA 5 5 5 DVA DVA A . n 
A 1 6 DVA 6 6 6 DVA DVY A . n 
A 1 7 NH2 7 7 6 NH2 DVY 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 DVA 5 5 5 DVA DVA B . n 
B 1 6 DVA 6 6 6 DVA DVY B . n 
B 1 7 NH2 7 7 6 NH2 DVY B . n 
C 1 1 VAL 1 1 1 VAL VAL C . n 
C 1 2 VAL 2 2 2 VAL VAL C . n 
C 1 3 GLY 3 3 3 GLY GLY C . n 
C 1 4 GLY 4 4 4 GLY GLY C . n 
C 1 5 DVA 5 5 5 DVA DVA C . n 
C 1 6 DVA 6 6 6 DVA DVY C . n 
C 1 7 NH2 7 7 6 NH2 DVY C . n 
D 1 1 VAL 1 1 1 VAL VAL D . n 
D 1 2 VAL 2 2 2 VAL VAL D . n 
D 1 3 GLY 3 3 3 GLY GLY D . n 
D 1 4 GLY 4 4 4 GLY GLY D . n 
D 1 5 DVA 5 5 5 DVA DVA D . n 
D 1 6 DVA 6 6 6 DVA DVY D . n 
D 1 7 NH2 7 7 6 NH2 DVY D . 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 
E 2 CFH 1 101 8 CFH CFH C . 
F 2 CFH 1 102 8 CFH CFH C . 
G 2 CFH 1 101 8 CFH CFH D . 
H 2 CFH 1 102 8 CFH CFH D . 
# 
loop_
_software.citation_id 
_software.classification 
_software.compiler_name 
_software.compiler_version 
_software.contact_author 
_software.contact_author_email 
_software.date 
_software.description 
_software.dependencies 
_software.hardware 
_software.language 
_software.location 
_software.mods 
_software.name 
_software.os 
_software.os_version 
_software.type 
_software.version 
_software.pdbx_ordinal 
? refinement       ? ? ? ? ? ? ? ? ? ? ? REFMAC ? ? ? 5.8.0419 1 
? 'data scaling'   ? ? ? ? ? ? ? ? ? ? ? XSCALE ? ? ? 20241002 2 
? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? XDS    ? ? ? 20241002 3 
? phasing          ? ? ? ? ? ? ? ? ? ? ? SHELXD ? ? ? 2013/2   4 
# 
_cell.entry_id           9DYY 
_cell.length_a           33.120 
_cell.length_b           44.270 
_cell.length_c           9.340 
_cell.angle_alpha        90.00 
_cell.angle_beta         90.00 
_cell.angle_gamma        90.00 
_cell.Z_PDB              16 
_cell.pdbx_unique_axis   ? 
# 
_symmetry.entry_id                         9DYY 
_symmetry.space_group_name_H-M             'P 21 21 21' 
_symmetry.pdbx_full_space_group_name_H-M   ? 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                19 
# 
_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                   9DYY 
_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             1.63 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          24.32 
_exptl_crystal.description                  ? 
_exptl_crystal.F_000                        ? 
_exptl_crystal.id                           1 
_exptl_crystal.preparation                  ? 
_exptl_crystal.size_max                     ? 
_exptl_crystal.size_mid                     ? 
_exptl_crystal.size_min                     ? 
_exptl_crystal.size_rad                     ? 
_exptl_crystal.colour_lustre                ? 
_exptl_crystal.colour_modifier              ? 
_exptl_crystal.colour_primary               ? 
_exptl_crystal.density_meas                 ? 
_exptl_crystal.density_meas_esd             ? 
_exptl_crystal.density_meas_gt              ? 
_exptl_crystal.density_meas_lt              ? 
_exptl_crystal.density_meas_temp            ? 
_exptl_crystal.density_meas_temp_esd        ? 
_exptl_crystal.density_meas_temp_gt         ? 
_exptl_crystal.density_meas_temp_lt         ? 
_exptl_crystal.pdbx_crystal_image_url       ? 
_exptl_crystal.pdbx_crystal_image_format    ? 
_exptl_crystal.pdbx_mosaicity               ? 
_exptl_crystal.pdbx_mosaicity_esd           ? 
_exptl_crystal.pdbx_mosaic_method           ? 
_exptl_crystal.pdbx_mosaic_block_size       ? 
_exptl_crystal.pdbx_mosaic_block_size_esd   ? 
# 
_exptl_crystal_grow.apparatus       ? 
_exptl_crystal_grow.atmosphere      ? 
_exptl_crystal_grow.crystal_id      1 
_exptl_crystal_grow.details         ? 
_exptl_crystal_grow.method          'BATCH MODE' 
_exptl_crystal_grow.method_ref      ? 
_exptl_crystal_grow.pH              ? 
_exptl_crystal_grow.pressure        ? 
_exptl_crystal_grow.pressure_esd    ? 
_exptl_crystal_grow.seeding         ? 
_exptl_crystal_grow.seeding_ref     ? 
_exptl_crystal_grow.temp_details    ? 
_exptl_crystal_grow.temp_esd        ? 
_exptl_crystal_grow.time            ? 
_exptl_crystal_grow.pdbx_details    'hexafluoroisopropanol and water' 
_exptl_crystal_grow.pdbx_pH_range   3-4 
_exptl_crystal_grow.temp            298 
# 
_diffrn.ambient_environment              ? 
_diffrn.ambient_temp                     100 
_diffrn.ambient_temp_details             ? 
_diffrn.ambient_temp_esd                 ? 
_diffrn.crystal_id                       1 
_diffrn.crystal_support                  ? 
_diffrn.crystal_treatment                ? 
_diffrn.details                          ? 
_diffrn.id                               1 
_diffrn.ambient_pressure                 ? 
_diffrn.ambient_pressure_esd             ? 
_diffrn.ambient_pressure_gt              ? 
_diffrn.ambient_pressure_lt              ? 
_diffrn.ambient_temp_gt                  ? 
_diffrn.ambient_temp_lt                  ? 
_diffrn.pdbx_serial_crystal_experiment   N 
# 
_diffrn_detector.details                      ? 
_diffrn_detector.detector                     PIXEL 
_diffrn_detector.diffrn_id                    1 
_diffrn_detector.type                         'DECTRIS EIGER X 16M' 
_diffrn_detector.area_resol_mean              ? 
_diffrn_detector.dtime                        ? 
_diffrn_detector.pdbx_frames_total            ? 
_diffrn_detector.pdbx_collection_time_total   ? 
_diffrn_detector.pdbx_collection_date         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                                       9DYY 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              1.3 
_reflns.d_resolution_low                               26.52 
_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                                     3738 
_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                           99.5 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                5.0 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          3.68 
_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                                0.271 
_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                                   0.995 
_reflns.pdbx_CC_star                                   ? 
_reflns.pdbx_R_split                                   ? 
_reflns.pdbx_Rmerge_I_obs                              0.241 
_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 
1.30 1.37  ? ? ? ? ? ? 531 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 2.221 ? ? 1  1 0.343 ? ? ? ? 1.986 ? ? ? ? ? ? ? ? ? 
1.37 1.45  ? ? ? ? ? ? 471 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 1.371 ? ? 2  1 0.638 ? ? ? ? 1.23  ? ? ? ? ? ? ? ? ? 
1.45 1.55  ? ? ? ? ? ? 499 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 1.125 ? ? 3  1 0.728 ? ? ? ? 1.012 ? ? ? ? ? ? ? ? ? 
1.55 1.68  ? ? ? ? ? ? 441 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.785 ? ? 4  1 0.902 ? ? ? ? 0.702 ? ? ? ? ? ? ? ? ? 
1.68 1.84  ? ? ? ? ? ? 422 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.653 ? ? 5  1 0.908 ? ? ? ? 0.584 ? ? ? ? ? ? ? ? ? 
1.84 2.06  ? ? ? ? ? ? 369 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.295 ? ? 6  1 0.984 ? ? ? ? 0.264 ? ? ? ? ? ? ? ? ? 
2.06 2.37  ? ? ? ? ? ? 338 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.21  ? ? 7  1 0.98  ? ? ? ? 0.188 ? ? ? ? ? ? ? ? ? 
2.37 2.91  ? ? ? ? ? ? 289 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.197 ? ? 8  1 0.994 ? ? ? ? 0.173 ? ? ? ? ? ? ? ? ? 
2.91 4.11  ? ? ? ? ? ? 228 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.153 ? ? 9  1 0.988 ? ? ? ? 0.133 ? ? ? ? ? ? ? ? ? 
4.11 26.52 ? ? ? ? ? ? 150 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.091 ? ? 10 1 0.998 ? ? ? ? 0.077 ? ? ? ? ? ? ? ? ? 
# 
_refine.pdbx_refine_id                           'X-RAY DIFFRACTION' 
_refine.entry_id                                 9DYY 
_refine.pdbx_diffrn_id                           1 
_refine.pdbx_TLS_residual_ADP_flag               ? 
_refine.ls_number_reflns_obs                     3738 
_refine.ls_number_reflns_all                     ? 
_refine.pdbx_ls_sigma_I                          ? 
_refine.pdbx_ls_sigma_F                          ? 
_refine.pdbx_data_cutoff_high_absF               ? 
_refine.pdbx_data_cutoff_low_absF                ? 
_refine.pdbx_data_cutoff_high_rms_absF           ? 
_refine.ls_d_res_low                             26.52 
_refine.ls_d_res_high                            1.30 
_refine.ls_percent_reflns_obs                    99.5 
_refine.ls_R_factor_obs                          ? 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_R_work                       0.181 
_refine.ls_R_factor_R_free                       0.188 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_percent_reflns_R_free                 9.997 
_refine.ls_number_reflns_R_free                  374 
_refine.ls_number_parameters                     ? 
_refine.ls_number_restraints                     ? 
_refine.occupancy_min                            ? 
_refine.occupancy_max                            ? 
_refine.correlation_coeff_Fo_to_Fc               0.979 
_refine.correlation_coeff_Fo_to_Fc_free          0.986 
_refine.B_iso_mean                               12.62 
_refine.aniso_B[1][1]                            -1.39300 
_refine.aniso_B[2][2]                            0.08900 
_refine.aniso_B[3][3]                            1.30500 
_refine.aniso_B[1][2]                            0.00000 
_refine.aniso_B[1][3]                            0.00000 
_refine.aniso_B[2][3]                            0.00000 
_refine.solvent_model_details                    'MASK BULK SOLVENT' 
_refine.solvent_model_param_ksol                 ? 
_refine.solvent_model_param_bsol                 ? 
_refine.pdbx_solvent_vdw_probe_radii             1.20 
_refine.pdbx_solvent_ion_probe_radii             0.80 
_refine.pdbx_solvent_shrinkage_radii             0.80 
_refine.pdbx_ls_cross_valid_method               'FREE R-VALUE' 
_refine.details                                  
;HYDROGENS HAVE BEEN USED IF PRESENT IN
 THE INPUT FILE
;
_refine.pdbx_starting_model                      ? 
_refine.pdbx_method_to_determine_struct          'AB INITIO PHASING' 
_refine.pdbx_isotropic_thermal_model             ? 
_refine.pdbx_stereochemistry_target_values       ? 
_refine.pdbx_stereochem_target_val_spec_case     ? 
_refine.pdbx_R_Free_selection_details            ? 
_refine.pdbx_overall_ESU_R                       0.082 
_refine.pdbx_overall_ESU_R_Free                  0.060 
_refine.overall_SU_ML                            0.068 
_refine.pdbx_overall_phase_error                 ? 
_refine.overall_SU_B                             4.125 
_refine.overall_SU_R_Cruickshank_DPI             ? 
_refine.pdbx_overall_SU_R_free_Cruickshank_DPI   ? 
_refine.pdbx_overall_SU_R_Blow_DPI               ? 
_refine.pdbx_overall_SU_R_free_Blow_DPI          ? 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.pdbx_number_atoms_protein        148 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         40 
_refine_hist.number_atoms_solvent             0 
_refine_hist.number_atoms_total               188 
_refine_hist.d_res_high                       1.30 
_refine_hist.d_res_low                        26.52 
# 
loop_
_refine_ls_restr.type 
_refine_ls_restr.dev_ideal 
_refine_ls_restr.dev_ideal_target 
_refine_ls_restr.weight 
_refine_ls_restr.number 
_refine_ls_restr.pdbx_refine_id 
_refine_ls_restr.pdbx_restraint_function 
r_bond_refined_d             0.019  0.013  ? 180 'X-RAY DIFFRACTION' ? 
r_bond_other_d               0.004  0.016  ? 188 'X-RAY DIFFRACTION' ? 
r_angle_refined_deg          1.845  1.605  ? 244 'X-RAY DIFFRACTION' ? 
r_angle_other_deg            1.350  1.628  ? 412 'X-RAY DIFFRACTION' ? 
r_dihedral_angle_1_deg       5.311  5.000  ? 16  'X-RAY DIFFRACTION' ? 
r_dihedral_angle_2_deg       ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_dihedral_angle_3_deg       4.085  10.000 ? 12  'X-RAY DIFFRACTION' ? 
r_dihedral_angle_4_deg       ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_chiral_restr               1.837  0.200  ? 44  'X-RAY DIFFRACTION' ? 
r_gen_planes_refined         0.006  0.020  ? 136 'X-RAY DIFFRACTION' ? 
r_gen_planes_other           0.001  0.020  ? 32  'X-RAY DIFFRACTION' ? 
r_nbd_refined                0.126  0.200  ? 27  'X-RAY DIFFRACTION' ? 
r_nbd_other                  0.160  0.200  ? 49  'X-RAY DIFFRACTION' ? 
r_nbtor_refined              0.147  0.200  ? 98  'X-RAY DIFFRACTION' ? 
r_nbtor_other                ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_xyhbond_nbd_refined        0.133  0.200  ? 8   'X-RAY DIFFRACTION' ? 
r_xyhbond_nbd_other          ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_metal_ion_refined          ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_metal_ion_other            ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_symmetry_vdw_refined       ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_symmetry_vdw_other         ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_symmetry_hbond_refined     ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_symmetry_hbond_other       ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_symmetry_metal_ion_refined ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_symmetry_metal_ion_other   ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_mcbond_it                  3.251  0.929  ? 92  'X-RAY DIFFRACTION' ? 
r_mcbond_other               3.236  0.930  ? 93  'X-RAY DIFFRACTION' ? 
r_mcangle_it                 4.232  1.642  ? 96  'X-RAY DIFFRACTION' ? 
r_mcangle_other              4.225  1.642  ? 97  'X-RAY DIFFRACTION' ? 
r_scbond_it                  11.333 1.648  ? 88  'X-RAY DIFFRACTION' ? 
r_scbond_other               11.062 1.629  ? 86  'X-RAY DIFFRACTION' ? 
r_scangle_it                 16.371 2.910  ? 148 'X-RAY DIFFRACTION' ? 
r_scangle_other              16.159 2.892  ? 146 'X-RAY DIFFRACTION' ? 
r_long_range_B_refined       ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_long_range_B_other         ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_rigid_bond_restr           4.750  3.000  ? 368 'X-RAY DIFFRACTION' ? 
r_sphericity_free            ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_sphericity_bonded          ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
# 
_refine_ls_shell.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_ls_shell.pdbx_total_number_of_bins_used   5 
_refine_ls_shell.d_res_high                       1.30 
_refine_ls_shell.d_res_low                        1.45 
_refine_ls_shell.number_reflns_R_work             922 
_refine_ls_shell.R_factor_R_work                  0.3160 
_refine_ls_shell.percent_reflns_obs               99.90 
_refine_ls_shell.R_factor_R_free                  0.3420 
_refine_ls_shell.R_factor_R_free_error            ? 
_refine_ls_shell.percent_reflns_R_free            ? 
_refine_ls_shell.number_reflns_R_free             102 
_refine_ls_shell.number_reflns_all                ? 
_refine_ls_shell.R_factor_all                     ? 
_refine_ls_shell.R_factor_obs                     ? 
_refine_ls_shell.number_reflns_obs                ? 
# 
_struct.entry_id                     9DYY 
_struct.title                        'peptide of mixed chirality, VVGG(DVA)(DVA), assembles into a rippled beta sheet' 
_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        9DYY 
_struct_keywords.text            'rippled beta sheet, racemic mixture, PROTEIN FIBRIL' 
_struct_keywords.pdbx_keywords   'PROTEIN FIBRIL' 
# 
loop_
_struct_asym.id 
_struct_asym.pdbx_blank_PDB_chainid_flag 
_struct_asym.pdbx_modified 
_struct_asym.entity_id 
_struct_asym.details 
A N N 1 ? 
B N N 1 ? 
C N N 1 ? 
D N N 1 ? 
E N N 2 ? 
F N N 2 ? 
G N N 2 ? 
H N N 2 ? 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    PDB 
_struct_ref.db_code                    9DYY 
_struct_ref.pdbx_db_accession          9DYY 
_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 9DYY A 1 ? 7 ? 9DYY 1 ? 7 ? 1 7 
2 1 9DYY B 1 ? 7 ? 9DYY 1 ? 7 ? 1 7 
3 1 9DYY C 1 ? 7 ? 9DYY 1 ? 7 ? 1 7 
4 1 9DYY D 1 ? 7 ? 9DYY 1 ? 7 ? 1 7 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_defined_assembly 
_pdbx_struct_assembly.method_details       ? 
_pdbx_struct_assembly.oligomeric_details   hexadecameric 
_pdbx_struct_assembly.oligomeric_count     16 
# 
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,D,E,F,G,H 
1 2 A,B,C,D,E,F,G,H 
1 3 A,B,C,D,E,F,G,H 
1 4 A,B,C,D,E,F,G,H 
# 
_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 -44.2700000000 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 44.2700000000  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 -88.5400000000 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 GLY 4 C ? ? ? 1_555 A DVA 5 N ? ? A GLY 4 A DVA 5 1_555 ? ? ? ? ? ? ? 1.332 ? ? 
covale2  covale both ? A DVA 5 C ? ? ? 1_555 A DVA 6 N ? ? A DVA 5 A DVA 6 1_555 ? ? ? ? ? ? ? 1.300 ? ? 
covale3  covale both ? A DVA 6 C ? ? ? 1_555 A NH2 7 N ? ? A DVA 6 A NH2 7 1_555 ? ? ? ? ? ? ? 1.338 ? ? 
covale4  covale both ? B GLY 4 C ? ? ? 1_555 B DVA 5 N ? ? B GLY 4 B DVA 5 1_555 ? ? ? ? ? ? ? 1.334 ? ? 
covale5  covale both ? B DVA 5 C ? ? ? 1_555 B DVA 6 N ? ? B DVA 5 B DVA 6 1_555 ? ? ? ? ? ? ? 1.325 ? ? 
covale6  covale both ? B DVA 6 C ? ? ? 1_555 B NH2 7 N ? ? B DVA 6 B NH2 7 1_555 ? ? ? ? ? ? ? 1.340 ? ? 
covale7  covale both ? C GLY 4 C ? ? ? 1_555 C DVA 5 N ? ? C GLY 4 C DVA 5 1_555 ? ? ? ? ? ? ? 1.330 ? ? 
covale8  covale both ? C DVA 5 C ? ? ? 1_555 C DVA 6 N ? ? C DVA 5 C DVA 6 1_555 ? ? ? ? ? ? ? 1.327 ? ? 
covale9  covale both ? C DVA 6 C ? ? ? 1_555 C NH2 7 N ? ? C DVA 6 C NH2 7 1_555 ? ? ? ? ? ? ? 1.335 ? ? 
covale10 covale both ? D GLY 4 C ? ? ? 1_555 D DVA 5 N ? ? D GLY 4 D DVA 5 1_555 ? ? ? ? ? ? ? 1.329 ? ? 
covale11 covale both ? D DVA 5 C ? ? ? 1_555 D DVA 6 N ? ? D DVA 5 D DVA 6 1_555 ? ? ? ? ? ? ? 1.304 ? ? 
covale12 covale both ? D DVA 6 C ? ? ? 1_555 D NH2 7 N ? ? D DVA 6 D NH2 7 1_555 ? ? ? ? ? ? ? 1.334 ? ? 
# 
_struct_conn_type.id          covale 
_struct_conn_type.criteria    ? 
_struct_conn_type.reference   ? 
# 
loop_
_pdbx_modification_feature.ordinal 
_pdbx_modification_feature.label_comp_id 
_pdbx_modification_feature.label_asym_id 
_pdbx_modification_feature.label_seq_id 
_pdbx_modification_feature.label_alt_id 
_pdbx_modification_feature.modified_residue_label_comp_id 
_pdbx_modification_feature.modified_residue_label_asym_id 
_pdbx_modification_feature.modified_residue_label_seq_id 
_pdbx_modification_feature.modified_residue_label_alt_id 
_pdbx_modification_feature.auth_comp_id 
_pdbx_modification_feature.auth_asym_id 
_pdbx_modification_feature.auth_seq_id 
_pdbx_modification_feature.PDB_ins_code 
_pdbx_modification_feature.symmetry 
_pdbx_modification_feature.modified_residue_auth_comp_id 
_pdbx_modification_feature.modified_residue_auth_asym_id 
_pdbx_modification_feature.modified_residue_auth_seq_id 
_pdbx_modification_feature.modified_residue_PDB_ins_code 
_pdbx_modification_feature.modified_residue_symmetry 
_pdbx_modification_feature.comp_id_linking_atom 
_pdbx_modification_feature.modified_residue_id_linking_atom 
_pdbx_modification_feature.modified_residue_id 
_pdbx_modification_feature.ref_pcm_id 
_pdbx_modification_feature.ref_comp_id 
_pdbx_modification_feature.type 
_pdbx_modification_feature.category 
1 NH2 A 7 ? DVA A 6 ? NH2 A 7 ? 1_555 DVA A 6 ? 1_555 . . DVA 25 NH2 None 'Terminal amidation' 
2 NH2 B 7 ? DVA B 6 ? NH2 B 7 ? 1_555 DVA B 6 ? 1_555 . . DVA 25 NH2 None 'Terminal amidation' 
3 NH2 C 7 ? DVA C 6 ? NH2 C 7 ? 1_555 DVA C 6 ? 1_555 . . DVA 25 NH2 None 'Terminal amidation' 
4 NH2 D 7 ? DVA D 6 ? NH2 D 7 ? 1_555 DVA D 6 ? 1_555 . . DVA 25 NH2 None 'Terminal amidation' 
# 
_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 VAL A 2 ? DVA A 5 ? VAL A 2 DVA A 5 
AA1 2 VAL B 2 ? DVA B 5 ? VAL B 2 DVA B 5 
# 
_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   GLY 
_pdbx_struct_sheet_hbond.range_1_label_asym_id   A 
_pdbx_struct_sheet_hbond.range_1_label_seq_id    4 
_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    GLY 
_pdbx_struct_sheet_hbond.range_1_auth_asym_id    A 
_pdbx_struct_sheet_hbond.range_1_auth_seq_id     4 
_pdbx_struct_sheet_hbond.range_2_label_atom_id   O 
_pdbx_struct_sheet_hbond.range_2_label_comp_id   GLY 
_pdbx_struct_sheet_hbond.range_2_label_asym_id   B 
_pdbx_struct_sheet_hbond.range_2_label_seq_id    3 
_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    GLY 
_pdbx_struct_sheet_hbond.range_2_auth_asym_id    B 
_pdbx_struct_sheet_hbond.range_2_auth_seq_id     3 
# 
_pdbx_entry_details.entry_id                   9DYY 
_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 
CFH F7   F N N 1  
CFH C1   C N N 2  
CFH F5   F N N 3  
CFH F6   F N N 4  
CFH C2   C N N 5  
CFH O4   O N N 6  
CFH C3   C N N 7  
CFH F10  F N N 8  
CFH F8   F N N 9  
CFH F9   F N N 10 
CFH H2   H N N 11 
CFH HO4  H N N 12 
DVA N    N N N 13 
DVA CA   C N R 14 
DVA CB   C N N 15 
DVA CG1  C N N 16 
DVA CG2  C N N 17 
DVA C    C N N 18 
DVA O    O N N 19 
DVA OXT  O N N 20 
DVA H    H N N 21 
DVA H2   H N N 22 
DVA HA   H N N 23 
DVA HB   H N N 24 
DVA HG11 H N N 25 
DVA HG12 H N N 26 
DVA HG13 H N N 27 
DVA HG21 H N N 28 
DVA HG22 H N N 29 
DVA HG23 H N N 30 
DVA HXT  H N N 31 
GLY N    N N N 32 
GLY CA   C N N 33 
GLY C    C N N 34 
GLY O    O N N 35 
GLY OXT  O N N 36 
GLY H    H N N 37 
GLY H2   H N N 38 
GLY HA2  H N N 39 
GLY HA3  H N N 40 
GLY HXT  H N N 41 
NH2 N    N N N 42 
NH2 HN1  H N N 43 
NH2 HN2  H N N 44 
VAL N    N N N 45 
VAL CA   C N S 46 
VAL C    C N N 47 
VAL O    O N N 48 
VAL CB   C N N 49 
VAL CG1  C N N 50 
VAL CG2  C N N 51 
VAL OXT  O N N 52 
VAL H    H N N 53 
VAL H2   H N N 54 
VAL HA   H N N 55 
VAL HB   H N N 56 
VAL HG11 H N N 57 
VAL HG12 H N N 58 
VAL HG13 H N N 59 
VAL HG21 H N N 60 
VAL HG22 H N N 61 
VAL HG23 H N N 62 
VAL HXT  H N N 63 
# 
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 
CFH F7  C1   sing N N 1  
CFH C1  F5   sing N N 2  
CFH C1  F6   sing N N 3  
CFH C1  C2   sing N N 4  
CFH C2  O4   sing N N 5  
CFH C2  C3   sing N N 6  
CFH C3  F10  sing N N 7  
CFH C3  F8   sing N N 8  
CFH C3  F9   sing N N 9  
CFH C2  H2   sing N N 10 
CFH O4  HO4  sing N N 11 
DVA N   CA   sing N N 12 
DVA N   H    sing N N 13 
DVA N   H2   sing N N 14 
DVA CA  CB   sing N N 15 
DVA CA  C    sing N N 16 
DVA CA  HA   sing N N 17 
DVA CB  CG1  sing N N 18 
DVA CB  CG2  sing N N 19 
DVA CB  HB   sing N N 20 
DVA CG1 HG11 sing N N 21 
DVA CG1 HG12 sing N N 22 
DVA CG1 HG13 sing N N 23 
DVA CG2 HG21 sing N N 24 
DVA CG2 HG22 sing N N 25 
DVA CG2 HG23 sing N N 26 
DVA C   O    doub N N 27 
DVA C   OXT  sing N N 28 
DVA OXT HXT  sing N N 29 
GLY N   CA   sing N N 30 
GLY N   H    sing N N 31 
GLY N   H2   sing N N 32 
GLY CA  C    sing N N 33 
GLY CA  HA2  sing N N 34 
GLY CA  HA3  sing N N 35 
GLY C   O    doub N N 36 
GLY C   OXT  sing N N 37 
GLY OXT HXT  sing N N 38 
NH2 N   HN1  sing N N 39 
NH2 N   HN2  sing N N 40 
VAL N   CA   sing N N 41 
VAL N   H    sing N N 42 
VAL N   H2   sing N N 43 
VAL CA  C    sing N N 44 
VAL CA  CB   sing N N 45 
VAL CA  HA   sing N N 46 
VAL C   O    doub N N 47 
VAL C   OXT  sing N N 48 
VAL CB  CG1  sing N N 49 
VAL CB  CG2  sing N N 50 
VAL CB  HB   sing N N 51 
VAL CG1 HG11 sing N N 52 
VAL CG1 HG12 sing N N 53 
VAL CG1 HG13 sing N N 54 
VAL CG2 HG21 sing N N 55 
VAL CG2 HG22 sing N N 56 
VAL CG2 HG23 sing N N 57 
VAL OXT HXT  sing N N 58 
# 
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                    9DYY 
_atom_sites.fract_transf_matrix[1][1]   0.030193 
_atom_sites.fract_transf_matrix[1][2]   0.000000 
_atom_sites.fract_transf_matrix[1][3]   0.000000 
_atom_sites.fract_transf_matrix[2][1]   0.000000 
_atom_sites.fract_transf_matrix[2][2]   0.022589 
_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]   0.107066 
_atom_sites.fract_transf_vector[1]      0.00000 
_atom_sites.fract_transf_vector[2]      0.00000 
_atom_sites.fract_transf_vector[3]      0.00000 
# 
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 2.3103  20.8439 1.0201 10.2075 1.5888 0.5687  0.8651 51.6512 0.2156   
F 9 9 3.5395  10.2825 2.6414 4.2944  1.5171 0.2615  1.0244 26.1476 0.3042   
H 1 1 0.4930  10.5109 0.3229 26.1257 0.1402 3.1424  0.0408 57.7997 0.0030   
N 7 7 12.2220 0.0057  3.1346 9.8933  2.0141 28.9975 1.1672 0.5826  -11.5379 
O 8 8 3.0487  13.2771 2.2870 5.7011  1.5464 0.3239  0.8671 32.9089 0.2508   
# 
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 ? 13.560 18.856  5.686  1.00 13.05 0 1   VAL A N    1 ? 
ATOM   2   C CA   . VAL A 1 1 ? 13.756 17.457  5.199  1.00 10.60 0 1   VAL A CA   1 ? 
ATOM   3   C C    . VAL A 1 1 ? 12.748 16.595  5.939  1.00 9.60  0 1   VAL A C    1 ? 
ATOM   4   O O    . VAL A 1 1 ? 12.736 16.609  7.172  1.00 10.64 0 1   VAL A O    1 ? 
ATOM   5   C CB   . VAL A 1 1 ? 15.203 17.006  5.469  1.00 12.79 0 1   VAL A CB   1 ? 
ATOM   6   C CG1  . VAL A 1 1 ? 15.403 15.515  5.259  1.00 14.37 0 1   VAL A CG1  1 ? 
ATOM   7   C CG2  . VAL A 1 1 ? 16.193 17.818  4.647  1.00 14.66 0 1   VAL A CG2  1 ? 
ATOM   8   H H1   . VAL A 1 1 ? 14.349 19.286  5.763  1.00 12.60 0 1   VAL A H1   1 ? 
ATOM   9   H H2   . VAL A 1 1 ? 13.157 18.853  6.498  1.00 12.64 0 1   VAL A H2   1 ? 
ATOM   10  H H3   . VAL A 1 1 ? 13.033 19.305  5.102  1.00 12.67 0 1   VAL A H3   1 ? 
ATOM   11  H HA   . VAL A 1 1 ? 13.578 17.423  4.241  1.00 10.77 0 1   VAL A HA   1 ? 
ATOM   12  H HB   . VAL A 1 1 ? 15.389 17.195  6.419  1.00 12.69 0 1   VAL A HB   1 ? 
ATOM   13  H HG11 . VAL A 1 1 ? 15.083 15.032  6.039  1.00 14.14 0 1   VAL A HG11 1 ? 
ATOM   14  H HG12 . VAL A 1 1 ? 16.347 15.326  5.128  1.00 14.09 0 1   VAL A HG12 1 ? 
ATOM   15  H HG13 . VAL A 1 1 ? 14.905 15.228  4.474  1.00 14.05 0 1   VAL A HG13 1 ? 
ATOM   16  H HG21 . VAL A 1 1 ? 15.880 17.879  3.729  1.00 14.63 0 1   VAL A HG21 1 ? 
ATOM   17  H HG22 . VAL A 1 1 ? 17.064 17.386  4.663  1.00 14.28 0 1   VAL A HG22 1 ? 
ATOM   18  H HG23 . VAL A 1 1 ? 16.272 18.711  5.021  1.00 14.15 0 1   VAL A HG23 1 ? 
ATOM   19  N N    . VAL A 1 2 ? 11.867 15.912  5.206  1.00 8.62  0 2   VAL A N    1 ? 
ATOM   20  C CA   . VAL A 1 2 ? 10.801 15.153  5.839  1.00 8.51  0 2   VAL A CA   1 ? 
ATOM   21  C C    . VAL A 1 2 ? 10.616 13.823  5.125  1.00 9.00  0 2   VAL A C    1 ? 
ATOM   22  O O    . VAL A 1 2 ? 10.941 13.671  3.945  1.00 9.13  0 2   VAL A O    1 ? 
ATOM   23  C CB   . VAL A 1 2 ? 9.472  15.932  5.889  1.00 9.34  0 2   VAL A CB   1 ? 
ATOM   24  C CG1  . VAL A 1 2 ? 9.591  17.199  6.715  1.00 9.59  0 2   VAL A CG1  1 ? 
ATOM   25  C CG2  . VAL A 1 2 ? 8.964  16.269  4.494  1.00 9.73  0 2   VAL A CG2  1 ? 
ATOM   26  H H    . VAL A 1 2 ? 11.929 15.917  4.287  1.00 8.79  0 2   VAL A H    1 ? 
ATOM   27  H HA   . VAL A 1 2 ? 11.072 14.963  6.756  1.00 8.57  0 2   VAL A HA   1 ? 
ATOM   28  H HB   . VAL A 1 2 ? 8.806  15.347  6.323  1.00 9.18  0 2   VAL A HB   1 ? 
ATOM   29  H HG11 . VAL A 1 2 ? 10.091 17.012  7.527  1.00 9.59  0 2   VAL A HG11 1 ? 
ATOM   30  H HG12 . VAL A 1 2 ? 8.703  17.519  6.949  1.00 9.51  0 2   VAL A HG12 1 ? 
ATOM   31  H HG13 . VAL A 1 2 ? 10.054 17.881  6.200  1.00 9.58  0 2   VAL A HG13 1 ? 
ATOM   32  H HG21 . VAL A 1 2 ? 9.685  16.653  3.967  1.00 9.70  0 2   VAL A HG21 1 ? 
ATOM   33  H HG22 . VAL A 1 2 ? 8.236  16.910  4.560  1.00 9.55  0 2   VAL A HG22 1 ? 
ATOM   34  H HG23 . VAL A 1 2 ? 8.642  15.460  4.060  1.00 9.74  0 2   VAL A HG23 1 ? 
ATOM   35  N N    . GLY A 1 3 ? 9.970  12.888  5.811  1.00 8.27  0 3   GLY A N    1 ? 
ATOM   36  C CA   . GLY A 1 3 ? 9.633  11.624  5.186  1.00 8.75  0 3   GLY A CA   1 ? 
ATOM   37  C C    . GLY A 1 3 ? 8.591  10.873  5.986  1.00 8.50  0 3   GLY A C    1 ? 
ATOM   38  O O    . GLY A 1 3 ? 8.480  11.068  7.197  1.00 9.09  0 3   GLY A O    1 ? 
ATOM   39  H H    . GLY A 1 3 ? 9.733  13.036  6.690  1.00 8.57  0 3   GLY A H    1 ? 
ATOM   40  H HA2  . GLY A 1 3 ? 9.290  11.795  4.279  1.00 8.53  0 3   GLY A HA2  1 ? 
ATOM   41  H HA3  . GLY A 1 3 ? 10.445 11.076  5.106  1.00 8.52  0 3   GLY A HA3  1 ? 
ATOM   42  N N    . GLY A 1 4 ? 7.843  9.997   5.331  1.00 7.90  0 4   GLY A N    1 ? 
ATOM   43  C CA   . GLY A 1 4 ? 6.841  9.242   6.050  1.00 7.95  0 4   GLY A CA   1 ? 
ATOM   44  C C    . GLY A 1 4 ? 6.144  8.238   5.164  1.00 7.39  0 4   GLY A C    1 ? 
ATOM   45  O O    . GLY A 1 4 ? 6.392  8.197   3.957  1.00 8.00  0 4   GLY A O    1 ? 
ATOM   46  H H    . GLY A 1 4 ? 7.953  9.867   4.425  1.00 7.97  0 4   GLY A H    1 ? 
ATOM   47  H HA2  . GLY A 1 4 ? 7.274  8.773   6.799  1.00 7.93  0 4   GLY A HA2  1 ? 
ATOM   48  H HA3  . GLY A 1 4 ? 6.177  9.867   6.426  1.00 7.91  0 4   GLY A HA3  1 ? 
HETATM 49  N N    . DVA A 1 5 ? 5.220  7.498   5.774  1.00 7.37  0 5   DVA A N    1 ? 
HETATM 50  C CA   . DVA A 1 5 ? 4.375  6.572   5.043  1.00 9.08  0 5   DVA A CA   1 ? 
HETATM 51  C CB   . DVA A 1 5 ? 3.024  7.219   4.671  1.00 9.90  0 5   DVA A CB   1 ? 
HETATM 52  C CG1  . DVA A 1 5 ? 2.200  7.591   5.889  1.00 11.65 0 5   DVA A CG1  1 ? 
HETATM 53  C CG2  . DVA A 1 5 ? 3.214  8.423   3.761  1.00 11.12 0 5   DVA A CG2  1 ? 
HETATM 54  C C    . DVA A 1 5 ? 4.187  5.313   5.876  1.00 8.56  0 5   DVA A C    1 ? 
HETATM 55  O O    . DVA A 1 5 ? 4.245  5.342   7.106  1.00 8.47  0 5   DVA A O    1 ? 
HETATM 56  H H    . DVA A 1 5 ? 5.113  7.571   6.687  1.00 7.65  0 5   DVA A H    1 ? 
HETATM 57  H HA   . DVA A 1 5 ? 4.835  6.327   4.223  1.00 8.93  0 5   DVA A HA   1 ? 
HETATM 58  H HB   . DVA A 1 5 ? 2.510  6.545   4.165  1.00 9.92  0 5   DVA A HB   1 ? 
HETATM 59  H HG11 . DVA A 1 5 ? 1.562  8.286   5.650  1.00 11.26 0 5   DVA A HG11 1 ? 
HETATM 60  H HG12 . DVA A 1 5 ? 2.785  7.917   6.594  1.00 11.39 0 5   DVA A HG12 1 ? 
HETATM 61  H HG13 . DVA A 1 5 ? 1.719  6.807   6.205  1.00 11.21 0 5   DVA A HG13 1 ? 
HETATM 62  H HG21 . DVA A 1 5 ? 2.365  8.655   3.347  1.00 10.83 0 5   DVA A HG21 1 ? 
HETATM 63  H HG22 . DVA A 1 5 ? 3.863  8.207   3.069  1.00 10.90 0 5   DVA A HG22 1 ? 
HETATM 64  H HG23 . DVA A 1 5 ? 3.537  9.178   4.283  1.00 10.92 0 5   DVA A HG23 1 ? 
HETATM 65  N N    . DVA A 1 6 ? 3.926  4.244   5.183  1.00 9.48  0 6   DVA A N    1 ? 
HETATM 66  C CA   . DVA A 1 6 ? 3.588  2.989   5.719  1.00 11.46 0 6   DVA A CA   1 ? 
HETATM 67  C CB   . DVA A 1 6 ? 4.684  2.060   5.933  1.00 15.51 0 6   DVA A CB   1 ? 
HETATM 68  C CG1  . DVA A 1 6 ? 5.163  1.411   4.703  1.00 16.78 0 6   DVA A CG1  1 ? 
HETATM 69  C CG2  . DVA A 1 6 ? 5.759  2.549   6.845  1.00 17.61 0 6   DVA A CG2  1 ? 
HETATM 70  C C    . DVA A 1 6 ? 2.377  2.396   5.168  1.00 11.84 0 6   DVA A C    1 ? 
HETATM 71  O O    . DVA A 1 6 ? 2.137  2.557   3.976  1.00 14.53 0 6   DVA A O    1 ? 
HETATM 72  H H    . DVA A 1 6 ? 3.703  4.449   4.219  1.00 9.52  0 6   DVA A H    1 ? 
HETATM 73  H HA   . DVA A 1 6 ? 3.269  3.212   6.746  1.00 11.91 0 6   DVA A HA   1 ? 
HETATM 74  H HB   . DVA A 1 6 ? 4.231  1.254   6.490  1.00 15.16 0 6   DVA A HB   1 ? 
HETATM 75  H HG11 . DVA A 1 6 ? 6.188  1.164   4.803  1.00 16.56 0 6   DVA A HG11 1 ? 
HETATM 76  H HG12 . DVA A 1 6 ? 5.034  2.055   3.871  1.00 16.66 0 6   DVA A HG12 1 ? 
HETATM 77  H HG13 . DVA A 1 6 ? 4.599  0.525   4.555  1.00 16.49 0 6   DVA A HG13 1 ? 
HETATM 78  H HG21 . DVA A 1 6 ? 6.359  1.722   7.132  1.00 17.18 0 6   DVA A HG21 1 ? 
HETATM 79  H HG22 . DVA A 1 6 ? 5.315  2.977   7.707  1.00 17.51 0 6   DVA A HG22 1 ? 
HETATM 80  H HG23 . DVA A 1 6 ? 6.365  3.274   6.360  1.00 17.20 0 6   DVA A HG23 1 ? 
HETATM 81  N N    . NH2 A 1 7 ? 1.554  1.701   5.962  1.00 14.15 0 7   NH2 A N    1 ? 
HETATM 82  H HN1  . NH2 A 1 7 ? 0.714  1.292   5.582  1.00 13.52 0 7   NH2 A HN1  1 ? 
HETATM 83  H HN2  . NH2 A 1 7 ? 1.772  1.583   6.941  1.00 13.52 0 7   NH2 A HN2  1 ? 
ATOM   84  N N    . VAL B 1 1 ? 1.630  3.860   1.219  1.00 11.91 0 1   VAL B N    1 ? 
ATOM   85  C CA   . VAL B 1 1 ? 2.437  4.805   0.408  1.00 10.75 0 1   VAL B CA   1 ? 
ATOM   86  C C    . VAL B 1 1 ? 3.611  5.305   1.245  1.00 9.62  0 1   VAL B C    1 ? 
ATOM   87  O O    . VAL B 1 1 ? 3.671  5.113   2.465  1.00 10.92 0 1   VAL B O    1 ? 
ATOM   88  C CB   . VAL B 1 1 ? 1.558  5.952   -0.124 1.00 11.73 0 1   VAL B CB   1 ? 
ATOM   89  C CG1  . VAL B 1 1 ? 0.459  5.423   -1.055 1.00 13.59 0 1   VAL B CG1  1 ? 
ATOM   90  C CG2  . VAL B 1 1 ? 0.977  6.814   0.994  1.00 11.39 0 1   VAL B CG2  1 ? 
ATOM   91  H H1   . VAL B 1 1 ? 1.187  4.296   1.873  1.00 11.68 0 1   VAL B H1   1 ? 
ATOM   92  H H2   . VAL B 1 1 ? 2.177  3.249   1.603  1.00 11.90 0 1   VAL B H2   1 ? 
ATOM   93  H H3   . VAL B 1 1 ? 1.032  3.429   0.692  1.00 11.69 0 1   VAL B H3   1 ? 
ATOM   94  H HA   . VAL B 1 1 ? 2.794  4.314   -0.356 1.00 11.00 0 1   VAL B HA   1 ? 
ATOM   95  H HB   . VAL B 1 1 ? 2.144  6.532   -0.665 1.00 11.81 0 1   VAL B HB   1 ? 
ATOM   96  H HG11 . VAL B 1 1 ? 0.827  4.736   -1.635 1.00 13.49 0 1   VAL B HG11 1 ? 
ATOM   97  H HG12 . VAL B 1 1 ? 0.113  6.153   -1.596 1.00 13.21 0 1   VAL B HG12 1 ? 
ATOM   98  H HG13 . VAL B 1 1 ? -0.261 5.046   -0.524 1.00 13.22 0 1   VAL B HG13 1 ? 
ATOM   99  H HG21 . VAL B 1 1 ? 0.428  6.266   1.579  1.00 11.43 0 1   VAL B HG21 1 ? 
ATOM   100 H HG22 . VAL B 1 1 ? 0.430  7.518   0.607  1.00 11.44 0 1   VAL B HG22 1 ? 
ATOM   101 H HG23 . VAL B 1 1 ? 1.699  7.213   1.508  1.00 11.46 0 1   VAL B HG23 1 ? 
ATOM   102 N N    . VAL B 1 2 ? 4.572  5.901   0.543  1.00 8.48  0 2   VAL B N    1 ? 
ATOM   103 C CA   . VAL B 1 2 ? 5.788  6.447   1.122  1.00 8.97  0 2   VAL B CA   1 ? 
ATOM   104 C C    . VAL B 1 2 ? 6.085  7.745   0.385  1.00 9.22  0 2   VAL B C    1 ? 
ATOM   105 O O    . VAL B 1 2 ? 5.913  7.818   -0.826 1.00 9.53  0 2   VAL B O    1 ? 
ATOM   106 C CB   . VAL B 1 2 ? 6.971  5.465   1.001  1.00 10.83 0 2   VAL B CB   1 ? 
ATOM   107 C CG1  . VAL B 1 2 ? 8.275  6.074   1.499  1.00 11.99 0 2   VAL B CG1  1 ? 
ATOM   108 C CG2  . VAL B 1 2 ? 6.677  4.142   1.690  1.00 12.15 0 2   VAL B CG2  1 ? 
ATOM   109 H H    . VAL B 1 2 ? 4.462  5.969   -0.369 1.00 8.80  0 2   VAL B H    1 ? 
ATOM   110 H HA   . VAL B 1 2 ? 5.631  6.644   2.063  1.00 9.08  0 2   VAL B HA   1 ? 
ATOM   111 H HB   . VAL B 1 2 ? 7.087  5.274   0.040  1.00 10.81 0 2   VAL B HB   1 ? 
ATOM   112 H HG11 . VAL B 1 2 ? 8.651  6.647   0.809  1.00 11.80 0 2   VAL B HG11 1 ? 
ATOM   113 H HG12 . VAL B 1 2 ? 8.907  5.367   1.710  1.00 11.85 0 2   VAL B HG12 1 ? 
ATOM   114 H HG13 . VAL B 1 2 ? 8.102  6.601   2.297  1.00 11.82 0 2   VAL B HG13 1 ? 
ATOM   115 H HG21 . VAL B 1 2 ? 6.372  4.309   2.598  1.00 12.13 0 2   VAL B HG21 1 ? 
ATOM   116 H HG22 . VAL B 1 2 ? 7.484  3.600   1.715  1.00 11.96 0 2   VAL B HG22 1 ? 
ATOM   117 H HG23 . VAL B 1 2 ? 5.985  3.667   1.200  1.00 11.77 0 2   VAL B HG23 1 ? 
ATOM   118 N N    . GLY B 1 3 ? 6.567  8.764   1.087  1.00 8.68  0 3   GLY B N    1 ? 
ATOM   119 C CA   . GLY B 1 3 ? 7.059  9.931   0.384  1.00 8.26  0 3   GLY B CA   1 ? 
ATOM   120 C C    . GLY B 1 3 ? 7.861  10.868  1.266  1.00 7.71  0 3   GLY B C    1 ? 
ATOM   121 O O    . GLY B 1 3 ? 7.874  10.733  2.488  1.00 7.93  0 3   GLY B O    1 ? 
ATOM   122 H H    . GLY B 1 3 ? 6.589  8.738   2.008  1.00 8.78  0 3   GLY B H    1 ? 
ATOM   123 H HA2  . GLY B 1 3 ? 7.627  9.632   -0.363 1.00 8.17  0 3   GLY B HA2  1 ? 
ATOM   124 H HA3  . GLY B 1 3 ? 6.295  10.420  0.001  1.00 8.15  0 3   GLY B HA3  1 ? 
ATOM   125 N N    . GLY B 1 4 ? 8.566  11.802  0.646  1.00 7.92  0 4   GLY B N    1 ? 
ATOM   126 C CA   . GLY B 1 4 ? 9.342  12.752  1.411  1.00 8.13  0 4   GLY B CA   1 ? 
ATOM   127 C C    . GLY B 1 4 ? 10.206 13.623  0.522  1.00 7.76  0 4   GLY B C    1 ? 
ATOM   128 O O    . GLY B 1 4 ? 10.030 13.635  -0.700 1.00 8.52  0 4   GLY B O    1 ? 
ATOM   129 H H    . GLY B 1 4 ? 8.566  11.850  -0.275 1.00 7.87  0 4   GLY B H    1 ? 
ATOM   130 H HA2  . GLY B 1 4 ? 8.731  13.319  1.936  1.00 8.05  0 4   GLY B HA2  1 ? 
ATOM   131 H HA3  . GLY B 1 4 ? 9.917  12.260  2.042  1.00 8.15  0 4   GLY B HA3  1 ? 
HETATM 132 N N    . DVA B 1 5 ? 11.115 14.354  1.169  1.00 8.02  0 5   DVA B N    1 ? 
HETATM 133 C CA   . DVA B 1 5 ? 12.077 15.204  0.496  1.00 7.86  0 5   DVA B CA   1 ? 
HETATM 134 C CB   . DVA B 1 5 ? 13.443 14.505  0.391  1.00 8.98  0 5   DVA B CB   1 ? 
HETATM 135 C CG1  . DVA B 1 5 ? 14.043 14.218  1.753  1.00 11.57 0 5   DVA B CG1  1 ? 
HETATM 136 C CG2  . DVA B 1 5 ? 13.332 13.225  -0.419 1.00 10.65 0 5   DVA B CG2  1 ? 
HETATM 137 C C    . DVA B 1 5 ? 12.185 16.551  1.216  1.00 8.11  0 5   DVA B C    1 ? 
HETATM 138 O O    . DVA B 1 5 ? 11.941 16.667  2.421  1.00 8.85  0 5   DVA B O    1 ? 
HETATM 139 H H    . DVA B 1 5 ? 11.132 14.321  2.090  1.00 7.90  0 5   DVA B H    1 ? 
HETATM 140 H HA   . DVA B 1 5 ? 11.751 15.368  -0.404 1.00 8.00  0 5   DVA B HA   1 ? 
HETATM 141 H HB   . DVA B 1 5 ? 14.054 15.116  -0.089 1.00 9.11  0 5   DVA B HB   1 ? 
HETATM 142 H HG11 . DVA B 1 5 ? 14.808 13.626  1.652  1.00 11.25 0 5   DVA B HG11 1 ? 
HETATM 143 H HG12 . DVA B 1 5 ? 13.378 13.792  2.321  1.00 11.23 0 5   DVA B HG12 1 ? 
HETATM 144 H HG13 . DVA B 1 5 ? 14.333 15.051  2.164  1.00 11.05 0 5   DVA B HG13 1 ? 
HETATM 145 H HG21 . DVA B 1 5 ? 14.220 12.927  -0.679 1.00 10.26 0 5   DVA B HG21 1 ? 
HETATM 146 H HG22 . DVA B 1 5 ? 12.799 13.390  -1.216 1.00 10.42 0 5   DVA B HG22 1 ? 
HETATM 147 H HG23 . DVA B 1 5 ? 12.904 12.536  0.119  1.00 10.48 0 5   DVA B HG23 1 ? 
HETATM 148 N N    . DVA B 1 6 ? 12.608 17.584  0.503  1.00 9.12  0 6   DVA B N    1 ? 
HETATM 149 C CA   . DVA B 1 6 ? 13.054 18.850  0.913  1.00 10.25 0 6   DVA B CA   1 ? 
HETATM 150 C CB   . DVA B 1 6 ? 12.066 19.903  0.816  1.00 12.63 0 6   DVA B CB   1 ? 
HETATM 151 C CG1  . DVA B 1 6 ? 11.674 20.214  -0.580 1.00 13.12 0 6   DVA B CG1  1 ? 
HETATM 152 C CG2  . DVA B 1 6 ? 10.915 19.802  1.719  1.00 15.52 0 6   DVA B CG2  1 ? 
HETATM 153 C C    . DVA B 1 6 ? 14.397 19.192  0.448  1.00 11.15 0 6   DVA B C    1 ? 
HETATM 154 O O    . DVA B 1 6 ? 14.730 18.862  -0.721 1.00 13.07 0 6   DVA B O    1 ? 
HETATM 155 H H    . DVA B 1 6 ? 12.640 17.339  -0.476 1.00 9.36  0 6   DVA B H    1 ? 
HETATM 156 H HA   . DVA B 1 6 ? 13.207 18.755  1.996  1.00 10.59 0 6   DVA B HA   1 ? 
HETATM 157 H HB   . DVA B 1 6 ? 12.593 20.798  1.157  1.00 12.51 0 6   DVA B HB   1 ? 
HETATM 158 H HG11 . DVA B 1 6 ? 10.806 20.822  -0.577 1.00 13.11 0 6   DVA B HG11 1 ? 
HETATM 159 H HG12 . DVA B 1 6 ? 11.476 19.320  -1.111 1.00 12.90 0 6   DVA B HG12 1 ? 
HETATM 160 H HG13 . DVA B 1 6 ? 12.466 20.736  -1.051 1.00 13.10 0 6   DVA B HG13 1 ? 
HETATM 161 H HG21 . DVA B 1 6 ? 10.358 20.705  1.678  1.00 15.02 0 6   DVA B HG21 1 ? 
HETATM 162 H HG22 . DVA B 1 6 ? 11.267 19.661  2.699  1.00 14.89 0 6   DVA B HG22 1 ? 
HETATM 163 H HG23 . DVA B 1 6 ? 10.318 19.003  1.437  1.00 15.06 0 6   DVA B HG23 1 ? 
HETATM 164 N N    . NH2 B 1 7 ? 15.220 19.865  1.263  1.00 11.51 0 7   NH2 B N    1 ? 
HETATM 165 H HN1  . NH2 B 1 7 ? 14.918 20.122  2.192  1.00 11.23 0 7   NH2 B HN1  1 ? 
HETATM 166 H HN2  . NH2 B 1 7 ? 16.149 20.111  0.949  1.00 11.41 0 7   NH2 B HN2  1 ? 
ATOM   167 N N    . VAL C 1 1 ? 14.840 29.210  4.855  1.00 10.85 0 1   VAL C N    1 ? 
ATOM   168 C CA   . VAL C 1 1 ? 14.042 28.245  4.040  1.00 9.91  0 1   VAL C CA   1 ? 
ATOM   169 C C    . VAL C 1 1 ? 12.928 27.652  4.896  1.00 8.79  0 1   VAL C C    1 ? 
ATOM   170 O O    . VAL C 1 1 ? 12.979 27.687  6.125  1.00 9.37  0 1   VAL C O    1 ? 
ATOM   171 C CB   . VAL C 1 1 ? 14.927 27.142  3.434  1.00 11.96 0 1   VAL C CB   1 ? 
ATOM   172 C CG1  . VAL C 1 1 ? 15.905 27.717  2.416  1.00 14.87 0 1   VAL C CG1  1 ? 
ATOM   173 C CG2  . VAL C 1 1 ? 15.660 26.339  4.502  1.00 13.01 0 1   VAL C CG2  1 ? 
ATOM   174 H H1   . VAL C 1 1 ? 15.343 28.771  5.462  1.00 10.78 0 1   VAL C H1   1 ? 
ATOM   175 H H2   . VAL C 1 1 ? 14.280 29.768  5.296  1.00 10.79 0 1   VAL C H2   1 ? 
ATOM   176 H H3   . VAL C 1 1 ? 15.384 29.695  4.316  1.00 10.75 0 1   VAL C H3   1 ? 
ATOM   177 H HA   . VAL C 1 1 ? 13.631 28.741  3.308  1.00 10.02 0 1   VAL C HA   1 ? 
ATOM   178 H HB   . VAL C 1 1 ? 14.328 26.522  2.955  1.00 11.75 0 1   VAL C HB   1 ? 
ATOM   179 H HG11 . VAL C 1 1 ? 15.431 28.312  1.810  1.00 14.36 0 1   VAL C HG11 1 ? 
ATOM   180 H HG12 . VAL C 1 1 ? 16.308 26.993  1.907  1.00 14.63 0 1   VAL C HG12 1 ? 
ATOM   181 H HG13 . VAL C 1 1 ? 16.601 28.214  2.878  1.00 14.19 0 1   VAL C HG13 1 ? 
ATOM   182 H HG21 . VAL C 1 1 ? 16.453 26.824  4.786  1.00 12.86 0 1   VAL C HG21 1 ? 
ATOM   183 H HG22 . VAL C 1 1 ? 15.924 25.478  4.136  1.00 12.89 0 1   VAL C HG22 1 ? 
ATOM   184 H HG23 . VAL C 1 1 ? 15.077 26.199  5.266  1.00 12.76 0 1   VAL C HG23 1 ? 
ATOM   185 N N    . VAL C 1 2 ? 11.917 27.110  4.213  1.00 9.02  0 2   VAL C N    1 ? 
ATOM   186 C CA   . VAL C 1 2 ? 10.710 26.614  4.850  1.00 9.07  0 2   VAL C CA   1 ? 
ATOM   187 C C    . VAL C 1 2 ? 10.187 25.444  4.030  1.00 9.44  0 2   VAL C C    1 ? 
ATOM   188 O O    . VAL C 1 2 ? 10.147 25.520  2.802  1.00 9.58  0 2   VAL C O    1 ? 
ATOM   189 C CB   . VAL C 1 2 ? 9.629  27.711  4.934  1.00 11.48 0 2   VAL C CB   1 ? 
ATOM   190 C CG1  . VAL C 1 2 ? 8.321  27.152  5.466  1.00 12.18 0 2   VAL C CG1  1 ? 
ATOM   191 C CG2  . VAL C 1 2 ? 10.047 28.925  5.761  1.00 14.56 0 2   VAL C CG2  1 ? 
ATOM   192 H H    . VAL C 1 2 ? 11.984 27.049  3.296  1.00 8.82  0 2   VAL C H    1 ? 
ATOM   193 H HA   . VAL C 1 2 ? 10.926 26.307  5.749  1.00 9.37  0 2   VAL C HA   1 ? 
ATOM   194 H HB   . VAL C 1 2 ? 9.465  28.024  4.013  1.00 11.49 0 2   VAL C HB   1 ? 
ATOM   195 H HG11 . VAL C 1 2 ? 7.831  26.726  4.743  1.00 12.05 0 2   VAL C HG11 1 ? 
ATOM   196 H HG12 . VAL C 1 2 ? 7.785  27.872  5.837  1.00 12.16 0 2   VAL C HG12 1 ? 
ATOM   197 H HG13 . VAL C 1 2 ? 8.506  26.497  6.160  1.00 12.02 0 2   VAL C HG13 1 ? 
ATOM   198 H HG21 . VAL C 1 2 ? 10.251 28.645  6.670  1.00 14.07 0 2   VAL C HG21 1 ? 
ATOM   199 H HG22 . VAL C 1 2 ? 9.321  29.570  5.778  1.00 14.00 0 2   VAL C HG22 1 ? 
ATOM   200 H HG23 . VAL C 1 2 ? 10.832 29.336  5.365  1.00 14.05 0 2   VAL C HG23 1 ? 
ATOM   201 N N    . GLY C 1 3 ? 9.726  24.380  4.681  1.00 9.91  0 3   GLY C N    1 ? 
ATOM   202 C CA   . GLY C 1 3 ? 9.132  23.305  3.906  1.00 9.98  0 3   GLY C CA   1 ? 
ATOM   203 C C    . GLY C 1 3 ? 8.701  22.133  4.766  1.00 8.97  0 3   GLY C C    1 ? 
ATOM   204 O O    . GLY C 1 3 ? 8.843  22.152  5.983  1.00 9.18  0 3   GLY C O    1 ? 
ATOM   205 H H    . GLY C 1 3 ? 9.776  24.319  5.599  1.00 9.90  0 3   GLY C H    1 ? 
ATOM   206 H HA2  . GLY C 1 3 ? 8.348  23.657  3.423  1.00 9.84  0 3   GLY C HA2  1 ? 
ATOM   207 H HA3  . GLY C 1 3 ? 9.783  22.994  3.235  1.00 9.92  0 3   GLY C HA3  1 ? 
ATOM   208 N N    . GLY C 1 4 ? 8.134  21.136  4.106  1.00 8.63  0 4   GLY C N    1 ? 
ATOM   209 C CA   . GLY C 1 4 ? 7.694  19.933  4.772  1.00 9.35  0 4   GLY C CA   1 ? 
ATOM   210 C C    . GLY C 1 4 ? 6.497  19.347  4.046  1.00 8.45  0 4   GLY C C    1 ? 
ATOM   211 O O    . GLY C 1 4 ? 6.348  19.543  2.835  1.00 8.54  0 4   GLY C O    1 ? 
ATOM   212 H H    . GLY C 1 4 ? 8.019  21.206  3.194  1.00 8.79  0 4   GLY C H    1 ? 
ATOM   213 H HA2  . GLY C 1 4 ? 8.431  19.278  4.787  1.00 9.07  0 4   GLY C HA2  1 ? 
ATOM   214 H HA3  . GLY C 1 4 ? 7.449  20.145  5.702  1.00 9.28  0 4   GLY C HA3  1 ? 
HETATM 215 N N    . DVA C 1 5 ? 5.673  18.630  4.805  1.00 8.32  0 5   DVA C N    1 ? 
HETATM 216 C CA   . DVA C 1 5 ? 4.434  18.053  4.325  1.00 8.45  0 5   DVA C CA   1 ? 
HETATM 217 C CB   . DVA C 1 5 ? 3.248  18.931  4.762  1.00 10.61 0 5   DVA C CB   1 ? 
HETATM 218 C CG1  . DVA C 1 5 ? 3.454  20.384  4.391  1.00 11.50 0 5   DVA C CG1  1 ? 
HETATM 219 C CG2  . DVA C 1 5 ? 1.938  18.416  4.213  1.00 12.61 0 5   DVA C CG2  1 ? 
HETATM 220 C C    . DVA C 1 5 ? 4.315  16.639  4.890  1.00 8.54  0 5   DVA C C    1 ? 
HETATM 221 O O    . DVA C 1 5 ? 4.458  16.451  6.098  1.00 9.34  0 5   DVA C O    1 ? 
HETATM 222 H H    . DVA C 1 5 ? 5.899  18.495  5.687  1.00 8.23  0 5   DVA C H    1 ? 
HETATM 223 H HA   . DVA C 1 5 ? 4.459  18.009  3.354  1.00 8.52  0 5   DVA C HA   1 ? 
HETATM 224 H HB   . DVA C 1 5 ? 3.197  18.881  5.748  1.00 10.63 0 5   DVA C HB   1 ? 
HETATM 225 H HG11 . DVA C 1 5 ? 2.617  20.868  4.492  1.00 11.25 0 5   DVA C HG11 1 ? 
HETATM 226 H HG12 . DVA C 1 5 ? 3.754  20.444  3.467  1.00 11.43 0 5   DVA C HG12 1 ? 
HETATM 227 H HG13 . DVA C 1 5 ? 4.126  20.776  4.975  1.00 11.39 0 5   DVA C HG13 1 ? 
HETATM 228 H HG21 . DVA C 1 5 ? 1.236  19.068  4.380  1.00 12.17 0 5   DVA C HG21 1 ? 
HETATM 229 H HG22 . DVA C 1 5 ? 1.709  17.577  4.650  1.00 12.35 0 5   DVA C HG22 1 ? 
HETATM 230 H HG23 . DVA C 1 5 ? 2.022  18.268  3.255  1.00 12.36 0 5   DVA C HG23 1 ? 
HETATM 231 N N    . DVA C 1 6 ? 4.057  15.617  4.084  1.00 8.56  0 6   DVA C N    1 ? 
HETATM 232 C CA   . DVA C 1 6 ? 3.803  14.274  4.393  1.00 9.37  0 6   DVA C CA   1 ? 
HETATM 233 C CB   . DVA C 1 6 ? 4.869  13.346  4.023  1.00 12.46 0 6   DVA C CB   1 ? 
HETATM 234 C CG1  . DVA C 1 6 ? 6.209  13.683  4.533  1.00 14.18 0 6   DVA C CG1  1 ? 
HETATM 235 C CG2  . DVA C 1 6 ? 4.579  11.890  4.101  1.00 11.37 0 6   DVA C CG2  1 ? 
HETATM 236 C C    . DVA C 1 6 ? 2.461  13.850  4.043  1.00 11.41 0 6   DVA C C    1 ? 
HETATM 237 O O    . DVA C 1 6 ? 2.129  13.959  2.878  1.00 12.82 0 6   DVA C O    1 ? 
HETATM 238 H H    . DVA C 1 6 ? 3.774  15.984  3.186  1.00 8.66  0 6   DVA C H    1 ? 
HETATM 239 H HA   . DVA C 1 6 ? 3.783  14.238  5.490  1.00 9.94  0 6   DVA C HA   1 ? 
HETATM 240 H HB   . DVA C 1 6 ? 4.975  13.518  2.973  1.00 12.18 0 6   DVA C HB   1 ? 
HETATM 241 H HG11 . DVA C 1 6 ? 6.932  13.082  4.036  1.00 13.95 0 6   DVA C HG11 1 ? 
HETATM 242 H HG12 . DVA C 1 6 ? 6.274  13.523  5.561  1.00 13.89 0 6   DVA C HG12 1 ? 
HETATM 243 H HG13 . DVA C 1 6 ? 6.413  14.702  4.328  1.00 14.07 0 6   DVA C HG13 1 ? 
HETATM 244 H HG21 . DVA C 1 6 ? 5.480  11.341  4.137  1.00 11.61 0 6   DVA C HG21 1 ? 
HETATM 245 H HG22 . DVA C 1 6 ? 4.051  11.616  3.238  1.00 11.54 0 6   DVA C HG22 1 ? 
HETATM 246 H HG23 . DVA C 1 6 ? 3.988  11.672  4.955  1.00 11.51 0 6   DVA C HG23 1 ? 
HETATM 247 N N    . NH2 C 1 7 ? 1.618  13.393  4.972  1.00 11.94 0 7   NH2 C N    1 ? 
HETATM 248 H HN1  . NH2 C 1 7 ? 0.685  13.112  4.708  1.00 11.89 0 7   NH2 C HN1  1 ? 
HETATM 249 H HN2  . NH2 C 1 7 ? 1.912  13.320  5.935  1.00 11.55 0 7   NH2 C HN2  1 ? 
ATOM   250 N N    . VAL D 1 1 ? 2.816  -7.896  2.000  1.00 12.91 0 1   VAL D N    1 ? 
ATOM   251 C CA   . VAL D 1 1 ? 2.911  -6.470  1.571  1.00 11.93 0 1   VAL D CA   1 ? 
ATOM   252 C C    . VAL D 1 1 ? 4.119  -5.848  2.245  1.00 10.61 0 1   VAL D C    1 ? 
ATOM   253 O O    . VAL D 1 1 ? 4.306  -6.019  3.443  1.00 12.39 0 1   VAL D O    1 ? 
ATOM   254 C CB   . VAL D 1 1 ? 1.607  -5.769  1.972  1.00 14.38 0 1   VAL D CB   1 ? 
ATOM   255 C CG1  . VAL D 1 1 ? 1.606  -4.297  1.606  1.00 16.35 0 1   VAL D CG1  1 ? 
ATOM   256 C CG2  . VAL D 1 1 ? 0.413  -6.477  1.356  1.00 15.62 0 1   VAL D CG2  1 ? 
ATOM   257 H H1   . VAL D 1 1 ? 2.388  -7.962  2.792  1.00 12.75 0 1   VAL D H1   1 ? 
ATOM   258 H H2   . VAL D 1 1 ? 3.645  -8.252  2.085  1.00 12.80 0 1   VAL D H2   1 ? 
ATOM   259 H H3   . VAL D 1 1 ? 2.362  -8.366  1.374  1.00 12.75 0 1   VAL D H3   1 ? 
ATOM   260 H HA   . VAL D 1 1 ? 3.017  -6.433  0.603  1.00 12.01 0 1   VAL D HA   1 ? 
ATOM   261 H HB   . VAL D 1 1 ? 1.528  -5.836  2.953  1.00 14.35 0 1   VAL D HB   1 ? 
ATOM   262 H HG11 . VAL D 1 1 ? 2.181  -3.808  2.218  1.00 15.94 0 1   VAL D HG11 1 ? 
ATOM   263 H HG12 . VAL D 1 1 ? 0.701  -3.949  1.666  1.00 16.06 0 1   VAL D HG12 1 ? 
ATOM   264 H HG13 . VAL D 1 1 ? 1.934  -4.189  0.697  1.00 16.12 0 1   VAL D HG13 1 ? 
ATOM   265 H HG21 . VAL D 1 1 ? 0.586  -6.647  0.415  1.00 15.38 0 1   VAL D HG21 1 ? 
ATOM   266 H HG22 . VAL D 1 1 ? -0.379 -5.919  1.444  1.00 15.53 0 1   VAL D HG22 1 ? 
ATOM   267 H HG23 . VAL D 1 1 ? 0.265  -7.321  1.815  1.00 15.37 0 1   VAL D HG23 1 ? 
ATOM   268 N N    . VAL D 1 2 ? 4.937  -5.136  1.476  1.00 9.33  0 2   VAL D N    1 ? 
ATOM   269 C CA   . VAL D 1 2 ? 6.025  -4.368  2.051  1.00 10.48 0 2   VAL D CA   1 ? 
ATOM   270 C C    . VAL D 1 2 ? 6.060  -3.004  1.369  1.00 9.42  0 2   VAL D C    1 ? 
ATOM   271 O O    . VAL D 1 2 ? 5.648  -2.842  0.224  1.00 9.41  0 2   VAL D O    1 ? 
ATOM   272 C CB   . VAL D 1 2 ? 7.382  -5.090  1.942  1.00 11.91 0 2   VAL D CB   1 ? 
ATOM   273 C CG1  . VAL D 1 2 ? 7.335  -6.488  2.540  1.00 13.39 0 2   VAL D CG1  1 ? 
ATOM   274 C CG2  . VAL D 1 2 ? 7.878  -5.141  0.507  1.00 11.35 0 2   VAL D CG2  1 ? 
ATOM   275 H H    . VAL D 1 2 ? 4.818  -5.128  0.562  1.00 9.52  0 2   VAL D H    1 ? 
ATOM   276 H HA   . VAL D 1 2 ? 5.832  -4.229  2.996  1.00 10.59 0 2   VAL D HA   1 ? 
ATOM   277 H HB   . VAL D 1 2 ? 8.032  -4.564  2.464  1.00 11.78 0 2   VAL D HB   1 ? 
ATOM   278 H HG11 . VAL D 1 2 ? 6.865  -6.461  3.391  1.00 13.32 0 2   VAL D HG11 1 ? 
ATOM   279 H HG12 . VAL D 1 2 ? 8.240  -6.811  2.682  1.00 12.98 0 2   VAL D HG12 1 ? 
ATOM   280 H HG13 . VAL D 1 2 ? 6.869  -7.086  1.932  1.00 13.21 0 2   VAL D HG13 1 ? 
ATOM   281 H HG21 . VAL D 1 2 ? 7.125  -5.265  -0.095 1.00 11.38 0 2   VAL D HG21 1 ? 
ATOM   282 H HG22 . VAL D 1 2 ? 8.499  -5.881  0.403  1.00 11.43 0 2   VAL D HG22 1 ? 
ATOM   283 H HG23 . VAL D 1 2 ? 8.331  -4.308  0.290  1.00 11.41 0 2   VAL D HG23 1 ? 
ATOM   284 N N    . GLY D 1 3 ? 6.600  -2.024  2.085  1.00 8.78  0 3   GLY D N    1 ? 
ATOM   285 C CA   . GLY D 1 3 ? 6.854  -0.721  1.504  1.00 8.91  0 3   GLY D CA   1 ? 
ATOM   286 C C    . GLY D 1 3 ? 7.908  0.001   2.314  1.00 8.20  0 3   GLY D C    1 ? 
ATOM   287 O O    . GLY D 1 3 ? 8.063  -0.258  3.505  1.00 9.42  0 3   GLY D O    1 ? 
ATOM   288 H H    . GLY D 1 3 ? 6.814  -2.168  2.969  1.00 8.95  0 3   GLY D H    1 ? 
ATOM   289 H HA2  . GLY D 1 3 ? 7.161  -0.831  0.575  1.00 8.73  0 3   GLY D HA2  1 ? 
ATOM   290 H HA3  . GLY D 1 3 ? 6.020  -0.197  1.495  1.00 8.86  0 3   GLY D HA3  1 ? 
ATOM   291 N N    . GLY D 1 4 ? 8.637  0.900   1.668  1.00 8.18  0 4   GLY D N    1 ? 
ATOM   292 C CA   . GLY D 1 4 ? 9.562  1.739   2.400  1.00 8.47  0 4   GLY D CA   1 ? 
ATOM   293 C C    . GLY D 1 4 ? 10.311 2.685   1.481  1.00 8.21  0 4   GLY D C    1 ? 
ATOM   294 O O    . GLY D 1 4 ? 10.049 2.748   0.284  1.00 8.01  0 4   GLY D O    1 ? 
ATOM   295 H H    . GLY D 1 4 ? 8.561  0.995   0.755  1.00 8.03  0 4   GLY D H    1 ? 
ATOM   296 H HA2  . GLY D 1 4 ? 9.061  2.260   3.071  1.00 8.52  0 4   GLY D HA2  1 ? 
ATOM   297 H HA3  . GLY D 1 4 ? 10.207 1.167   2.879  1.00 8.38  0 4   GLY D HA3  1 ? 
HETATM 298 N N    . DVA D 1 5 ? 11.245 3.417   2.080  1.00 9.03  0 5   DVA D N    1 ? 
HETATM 299 C CA   . DVA D 1 5 ? 12.102 4.312   1.332  1.00 9.74  0 5   DVA D CA   1 ? 
HETATM 300 C CB   . DVA D 1 5 ? 13.458 3.644   1.050  1.00 10.45 0 5   DVA D CB   1 ? 
HETATM 301 C CG1  . DVA D 1 5 ? 14.197 3.295   2.338  1.00 13.65 0 5   DVA D CG1  1 ? 
HETATM 302 C CG2  . DVA D 1 5 ? 13.299 2.424   0.158  1.00 10.35 0 5   DVA D CG2  1 ? 
HETATM 303 C C    . DVA D 1 5 ? 12.256 5.598   2.130  1.00 10.07 0 5   DVA D C    1 ? 
HETATM 304 O O    . DVA D 1 5 ? 12.183 5.578   3.360  1.00 10.18 0 5   DVA D O    1 ? 
HETATM 305 H H    . DVA D 1 5 ? 11.349 3.361   2.994  1.00 8.93  0 5   DVA D H    1 ? 
HETATM 306 H HA   . DVA D 1 5 ? 11.671 4.519   0.486  1.00 9.81  0 5   DVA D HA   1 ? 
HETATM 307 H HB   . DVA D 1 5 ? 14.011 4.301   0.559  1.00 10.49 0 5   DVA D HB   1 ? 
HETATM 308 H HG11 . DVA D 1 5 ? 14.946 2.709   2.133  1.00 13.03 0 5   DVA D HG11 1 ? 
HETATM 309 H HG12 . DVA D 1 5 ? 13.592 2.842   2.950  1.00 13.02 0 5   DVA D HG12 1 ? 
HETATM 310 H HG13 . DVA D 1 5 ? 14.529 4.109   2.754  1.00 13.01 0 5   DVA D HG13 1 ? 
HETATM 311 H HG21 . DVA D 1 5 ? 14.160 2.191   -0.230 1.00 10.33 0 5   DVA D HG21 1 ? 
HETATM 312 H HG22 . DVA D 1 5 ? 12.666 2.622   -0.553 1.00 10.38 0 5   DVA D HG22 1 ? 
HETATM 313 H HG23 . DVA D 1 5 ? 12.970 1.676   0.687  1.00 10.38 0 5   DVA D HG23 1 ? 
HETATM 314 N N    . DVA D 1 6 ? 12.811 6.601   1.508  1.00 10.43 0 6   DVA D N    1 ? 
HETATM 315 C CA   . DVA D 1 6 ? 13.211 7.871   1.920  1.00 10.85 0 6   DVA D CA   1 ? 
HETATM 316 C CB   . DVA D 1 6 ? 12.159 8.875   1.876  1.00 12.21 0 6   DVA D CB   1 ? 
HETATM 317 C CG1  . DVA D 1 6 ? 11.826 9.316   0.503  1.00 12.92 0 6   DVA D CG1  1 ? 
HETATM 318 C CG2  . DVA D 1 6 ? 10.974 8.637   2.712  1.00 13.09 0 6   DVA D CG2  1 ? 
HETATM 319 C C    . DVA D 1 6 ? 14.533 8.268   1.397  1.00 11.39 0 6   DVA D C    1 ? 
HETATM 320 O O    . DVA D 1 6 ? 14.870 7.859   0.278  1.00 13.31 0 6   DVA D O    1 ? 
HETATM 321 H H    . DVA D 1 6 ? 12.841 6.366   0.527  1.00 10.40 0 6   DVA D H    1 ? 
HETATM 322 H HA   . DVA D 1 6 ? 13.412 7.769   2.995  1.00 11.18 0 6   DVA D HA   1 ? 
HETATM 323 H HB   . DVA D 1 6 ? 12.616 9.753   2.336  1.00 12.17 0 6   DVA D HB   1 ? 
HETATM 324 H HG11 . DVA D 1 6 ? 10.877 9.788   0.502  1.00 12.86 0 6   DVA D HG11 1 ? 
HETATM 325 H HG12 . DVA D 1 6 ? 11.804 8.481   -0.147 1.00 12.85 0 6   DVA D HG12 1 ? 
HETATM 326 H HG13 . DVA D 1 6 ? 12.560 10.003  0.172  1.00 12.76 0 6   DVA D HG13 1 ? 
HETATM 327 H HG21 . DVA D 1 6 ? 10.438 9.544   2.824  1.00 12.89 0 6   DVA D HG21 1 ? 
HETATM 328 H HG22 . DVA D 1 6 ? 11.282 8.290   3.664  1.00 12.98 0 6   DVA D HG22 1 ? 
HETATM 329 H HG23 . DVA D 1 6 ? 10.349 7.913   2.257  1.00 12.95 0 6   DVA D HG23 1 ? 
HETATM 330 N N    . NH2 D 1 7 ? 15.349 9.007   2.151  1.00 13.39 0 7   NH2 D N    1 ? 
HETATM 331 H HN1  . NH2 D 1 7 ? 16.259 9.268   1.801  1.00 12.96 0 7   NH2 D HN1  1 ? 
HETATM 332 H HN2  . NH2 D 1 7 ? 15.054 9.315   3.067  1.00 13.22 0 7   NH2 D HN2  1 ? 
HETATM 333 F F7   . CFH E 2 . ? 12.102 22.227  3.685  1.00 35.12 0 101 CFH C F7   1 ? 
HETATM 334 C C1   . CFH E 2 . ? 13.295 22.740  3.970  1.00 23.98 0 101 CFH C C1   1 ? 
HETATM 335 F F5   . CFH E 2 . ? 13.931 22.959  2.821  1.00 25.61 0 101 CFH C F5   1 ? 
HETATM 336 F F6   . CFH E 2 . ? 13.110 23.916  4.571  1.00 24.47 0 101 CFH C F6   1 ? 
HETATM 337 C C2   . CFH E 2 . ? 14.083 21.810  4.830  1.00 21.41 0 101 CFH C C2   1 ? 
HETATM 338 O O4   . CFH E 2 . ? 14.356 20.673  4.070  1.00 15.92 0 101 CFH C O4   1 ? 
HETATM 339 C C3   . CFH E 2 . ? 15.377 22.417  5.289  1.00 23.37 0 101 CFH C C3   1 ? 
HETATM 340 F F10  . CFH E 2 . ? 15.166 23.479  6.068  1.00 25.01 0 101 CFH C F10  1 ? 
HETATM 341 F F8   . CFH E 2 . ? 16.103 22.821  4.247  1.00 24.23 0 101 CFH C F8   1 ? 
HETATM 342 F F9   . CFH E 2 . ? 16.097 21.540  5.984  1.00 34.98 0 101 CFH C F9   1 ? 
HETATM 343 H H2   . CFH E 2 . ? 13.546 21.558  5.615  1.00 21.37 0 101 CFH C H2   1 ? 
HETATM 344 F F7   . CFH F 2 . ? 12.370 31.428  4.300  1.00 28.41 0 102 CFH C F7   1 ? 
HETATM 345 C C1   . CFH F 2 . ? 13.049 32.569  4.220  1.00 28.17 0 102 CFH C C1   1 ? 
HETATM 346 F F5   . CFH F 2 . ? 12.760 33.142  3.053  1.00 36.56 0 102 CFH C F5   1 ? 
HETATM 347 F F6   . CFH F 2 . ? 12.615 33.375  5.193  1.00 36.18 0 102 CFH C F6   1 ? 
HETATM 348 C C2   . CFH F 2 . ? 14.522 32.328  4.342  1.00 23.46 0 102 CFH C C2   1 ? 
HETATM 349 O O4   . CFH F 2 . ? 14.872 31.371  3.377  1.00 14.58 0 102 CFH C O4   1 ? 
HETATM 350 C C3   . CFH F 2 . ? 15.337 33.582  4.165  1.00 33.33 0 102 CFH C C3   1 ? 
HETATM 351 F F10  . CFH F 2 . ? 14.701 34.629  4.680  1.00 37.49 0 102 CFH C F10  1 ? 
HETATM 352 F F8   . CFH F 2 . ? 15.567 33.859  2.889  1.00 30.69 0 102 CFH C F8   1 ? 
HETATM 353 F F9   . CFH F 2 . ? 16.519 33.475  4.765  1.00 46.27 0 102 CFH C F9   1 ? 
HETATM 354 H H2   . CFH F 2 . ? 14.707 31.959  5.236  1.00 23.16 0 102 CFH C H2   1 ? 
HETATM 355 F F7   . CFH G 2 . ? 0.792  -0.804  -0.885 1.00 25.74 0 101 CFH D F7   1 ? 
HETATM 356 C C1   . CFH G 2 . ? 0.769  -0.433  0.393  1.00 20.81 0 101 CFH D C1   1 ? 
HETATM 357 F F5   . CFH G 2 . ? -0.471 -0.061  0.699  1.00 21.03 0 101 CFH D F5   1 ? 
HETATM 358 F F6   . CFH G 2 . ? 1.055  -1.507  1.123  1.00 27.72 0 101 CFH D F6   1 ? 
HETATM 359 C C2   . CFH G 2 . ? 1.733  0.689   0.655  1.00 17.42 0 101 CFH D C2   1 ? 
HETATM 360 O O4   . CFH G 2 . ? 1.493  1.705   -0.274 1.00 13.48 0 101 CFH D O4   1 ? 
HETATM 361 C C3   . CFH G 2 . ? 3.172  0.282   0.543  1.00 16.01 0 101 CFH D C3   1 ? 
HETATM 362 F F10  . CFH G 2 . ? 3.449  -0.209  -0.660 1.00 16.74 0 101 CFH D F10  1 ? 
HETATM 363 F F8   . CFH G 2 . ? 3.463  -0.672  1.417  1.00 16.48 0 101 CFH D F8   1 ? 
HETATM 364 F F9   . CFH G 2 . ? 3.992  1.311   0.759  1.00 17.55 0 101 CFH D F9   1 ? 
HETATM 365 H H2   . CFH G 2 . ? 1.572  1.040   1.560  1.00 17.29 0 101 CFH D H2   1 ? 
HETATM 366 F F7   . CFH H 2 . ? 3.885  -10.657 0.783  1.00 22.98 0 102 CFH D F7   1 ? 
HETATM 367 C C1   . CFH H 2 . ? 2.819  -11.410 0.548  1.00 18.56 0 102 CFH D C1   1 ? 
HETATM 368 F F5   . CFH H 2 . ? 2.682  -11.582 -0.773 1.00 19.57 0 102 CFH D F5   1 ? 
HETATM 369 F F6   . CFH H 2 . ? 3.056  -12.614 1.036  1.00 17.62 0 102 CFH D F6   1 ? 
HETATM 370 C C2   . CFH H 2 . ? 1.629  -10.751 1.178  1.00 17.66 0 102 CFH D C2   1 ? 
HETATM 371 O O4   . CFH H 2 . ? 1.424  -9.550  0.505  1.00 15.50 0 102 CFH D O4   1 ? 
HETATM 372 C C3   . CFH H 2 . ? 0.380  -11.571 1.108  1.00 20.74 0 102 CFH D C3   1 ? 
HETATM 373 F F10  . CFH H 2 . ? 0.497  -12.696 1.807  1.00 19.62 0 102 CFH D F10  1 ? 
HETATM 374 F F8   . CFH H 2 . ? 0.099  -11.883 -0.155 1.00 28.13 0 102 CFH D F8   1 ? 
HETATM 375 F F9   . CFH H 2 . ? -0.658 -10.905 1.604  1.00 24.03 0 102 CFH D F9   1 ? 
HETATM 376 H H2   . CFH H 2 . ? 1.832  -10.558 2.121  1.00 17.71 0 102 CFH D H2   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 ? 0.2545 0.1677 0.0735 -0.0274 -0.0011 0.0207  1   VAL A N    
2   C CA   . VAL A 1 ? 0.2151 0.1527 0.0348 -0.0266 -0.0001 0.0317  1   VAL A CA   
3   C C    . VAL A 1 ? 0.2054 0.1314 0.0279 -0.0259 -0.0008 0.0148  1   VAL A C    
4   O O    . VAL A 1 ? 0.2358 0.1416 0.0267 -0.0349 -0.0052 0.0381  1   VAL A O    
5   C CB   . VAL A 1 ? 0.2225 0.1853 0.0780 -0.0260 -0.0103 0.0159  1   VAL A CB   
6   C CG1  . VAL A 1 ? 0.2468 0.2006 0.0985 -0.0241 -0.0014 -0.0045 1   VAL A CG1  
7   C CG2  . VAL A 1 ? 0.2433 0.1754 0.1384 -0.0289 0.0135  0.0214  1   VAL A CG2  
8   H H1   . VAL A 1 ? 0.2474 0.1656 0.0657 -0.0235 0.0007  0.0243  1   VAL A H1   
9   H H2   . VAL A 1 ? 0.2437 0.1634 0.0733 -0.0263 -0.0029 0.0244  1   VAL A H2   
10  H H3   . VAL A 1 ? 0.2458 0.1661 0.0694 -0.0284 0.0033  0.0212  1   VAL A H3   
11  H HA   . VAL A 1 ? 0.2181 0.1539 0.0371 -0.0259 -0.0046 0.0232  1   VAL A HA   
12  H HB   . VAL A 1 ? 0.2275 0.1789 0.0757 -0.0257 -0.0037 0.0163  1   VAL A HB   
13  H HG11 . VAL A 1 ? 0.2402 0.1972 0.0997 -0.0232 -0.0059 -0.0012 1   VAL A HG11 
14  H HG12 . VAL A 1 ? 0.2438 0.1960 0.0955 -0.0251 -0.0047 0.0021  1   VAL A HG12 
15  H HG13 . VAL A 1 ? 0.2403 0.1956 0.0980 -0.0235 -0.0030 0.0024  1   VAL A HG13 
16  H HG21 . VAL A 1 ? 0.2383 0.1801 0.1372 -0.0279 0.0123  0.0193  1   VAL A HG21 
17  H HG22 . VAL A 1 ? 0.2400 0.1815 0.1210 -0.0292 0.0077  0.0198  1   VAL A HG22 
18  H HG23 . VAL A 1 ? 0.2371 0.1798 0.1208 -0.0276 0.0077  0.0201  1   VAL A HG23 
19  N N    . VAL A 2 ? 0.1925 0.1185 0.0165 -0.0100 0.0056  0.0025  2   VAL A N    
20  C CA   . VAL A 2 ? 0.1951 0.1188 0.0094 -0.0183 -0.0026 0.0005  2   VAL A CA   
21  C C    . VAL A 2 ? 0.1946 0.1244 0.0230 -0.0329 0.0154  -0.0111 2   VAL A C    
22  O O    . VAL A 2 ? 0.2097 0.1269 0.0103 -0.0365 0.0030  0.0025  2   VAL A O    
23  C CB   . VAL A 2 ? 0.1967 0.1238 0.0342 -0.0134 0.0035  0.0120  2   VAL A CB   
24  C CG1  . VAL A 2 ? 0.1964 0.1314 0.0365 -0.0105 0.0094  0.0064  2   VAL A CG1  
25  C CG2  . VAL A 2 ? 0.2014 0.1236 0.0445 0.0075  0.0013  0.0205  2   VAL A CG2  
26  H H    . VAL A 2 ? 0.1957 0.1218 0.0164 -0.0155 0.0040  0.0054  2   VAL A H    
27  H HA   . VAL A 2 ? 0.1930 0.1201 0.0126 -0.0174 -0.0041 0.0051  2   VAL A HA   
28  H HB   . VAL A 2 ? 0.1952 0.1232 0.0302 -0.0113 0.0038  0.0111  2   VAL A HB   
29  H HG11 . VAL A 2 ? 0.1962 0.1295 0.0388 -0.0115 0.0079  0.0080  2   VAL A HG11 
30  H HG12 . VAL A 2 ? 0.1950 0.1294 0.0370 -0.0112 0.0077  0.0080  2   VAL A HG12 
31  H HG13 . VAL A 2 ? 0.1962 0.1303 0.0377 -0.0107 0.0073  0.0075  2   VAL A HG13 
32  H HG21 . VAL A 2 ? 0.2009 0.1249 0.0429 0.0033  0.0003  0.0172  2   VAL A HG21 
33  H HG22 . VAL A 2 ? 0.1973 0.1233 0.0421 0.0039  0.0019  0.0179  2   VAL A HG22 
34  H HG23 . VAL A 2 ? 0.1998 0.1271 0.0433 0.0032  0.0023  0.0194  2   VAL A HG23 
35  N N    . GLY A 3 ? 0.1942 0.1082 0.0118 -0.0181 0.0208  -0.0197 3   GLY A N    
36  C CA   . GLY A 3 ? 0.2031 0.1147 0.0144 -0.0095 0.0215  -0.0259 3   GLY A CA   
37  C C    . GLY A 3 ? 0.2032 0.1128 0.0070 -0.0107 0.0094  -0.0053 3   GLY A C    
38  O O    . GLY A 3 ? 0.2130 0.1240 0.0083 -0.0173 0.0187  0.0046  3   GLY A O    
39  H H    . GLY A 3 ? 0.1910 0.1116 0.0231 -0.0167 0.0389  -0.0333 3   GLY A H    
40  H HA2  . GLY A 3 ? 0.2002 0.1123 0.0116 -0.0119 0.0187  -0.0202 3   GLY A HA2  
41  H HA3  . GLY A 3 ? 0.1997 0.1122 0.0117 -0.0111 0.0190  -0.0202 3   GLY A HA3  
42  N N    . GLY A 4 ? 0.1829 0.1101 0.0072 -0.0081 0.0093  0.0057  4   GLY A N    
43  C CA   . GLY A 4 ? 0.1872 0.0986 0.0161 -0.0200 0.0026  -0.0015 4   GLY A CA   
44  C C    . GLY A 4 ? 0.1778 0.0965 0.0065 -0.0077 0.0038  -0.0035 4   GLY A C    
45  O O    . GLY A 4 ? 0.1890 0.1083 0.0067 -0.0107 -0.0011 -0.0056 4   GLY A O    
46  H H    . GLY A 4 ? 0.1875 0.1069 0.0084 -0.0100 0.0161  -0.0090 4   GLY A H    
47  H HA2  . GLY A 4 ? 0.1856 0.1024 0.0134 -0.0155 0.0062  -0.0015 4   GLY A HA2  
48  H HA3  . GLY A 4 ? 0.1866 0.1032 0.0108 -0.0166 0.0037  0.0010  4   GLY A HA3  
49  N N    . DVA A 5 ? 0.1746 0.0943 0.0111 -0.0053 0.0009  0.0004  5   DVA A N    
50  C CA   . DVA A 5 ? 0.1835 0.1302 0.0311 -0.0276 -0.0046 0.0020  5   DVA A CA   
51  C CB   . DVA A 5 ? 0.2000 0.1367 0.0394 -0.0188 -0.0164 -0.0091 5   DVA A CB   
52  C CG1  . DVA A 5 ? 0.1981 0.1553 0.0894 -0.0150 0.0138  -0.0133 5   DVA A CG1  
53  C CG2  . DVA A 5 ? 0.2164 0.1467 0.0593 -0.0116 -0.0213 0.0035  5   DVA A CG2  
54  C C    . DVA A 5 ? 0.1750 0.1360 0.0142 -0.0241 -0.0034 0.0045  5   DVA A C    
55  O O    . DVA A 5 ? 0.1789 0.1306 0.0124 -0.0208 0.0063  0.0145  5   DVA A O    
56  H H    . DVA A 5 ? 0.1768 0.1014 0.0123 -0.0096 0.0045  -0.0024 5   DVA A H    
57  H HA   . DVA A 5 ? 0.1848 0.1243 0.0302 -0.0203 -0.0070 0.0018  5   DVA A HA   
58  H HB   . DVA A 5 ? 0.1970 0.1353 0.0445 -0.0219 -0.0119 -0.0082 5   DVA A HB   
59  H HG11 . DVA A 5 ? 0.2033 0.1523 0.0724 -0.0172 0.0068  -0.0113 5   DVA A HG11 
60  H HG12 . DVA A 5 ? 0.2048 0.1503 0.0777 -0.0126 0.0120  -0.0073 5   DVA A HG12 
61  H HG13 . DVA A 5 ? 0.2019 0.1522 0.0720 -0.0142 0.0058  -0.0114 5   DVA A HG13 
62  H HG21 . DVA A 5 ? 0.2130 0.1444 0.0542 -0.0141 -0.0194 0.0002  5   DVA A HG21 
63  H HG22 . DVA A 5 ? 0.2137 0.1443 0.0562 -0.0145 -0.0226 0.0012  5   DVA A HG22 
64  H HG23 . DVA A 5 ? 0.2121 0.1477 0.0552 -0.0120 -0.0189 0.0030  5   DVA A HG23 
65  N N    . DVA A 6 ? 0.2155 0.1283 0.0162 -0.0121 -0.0024 0.0033  6   DVA A N    
66  C CA   . DVA A 6 ? 0.2207 0.1125 0.1021 -0.0303 -0.0150 -0.0092 6   DVA A CA   
67  C CB   . DVA A 6 ? 0.2474 0.1641 0.1779 0.0047  -0.0139 -0.0058 6   DVA A CB   
68  C CG1  . DVA A 6 ? 0.2578 0.1724 0.2075 0.0043  0.0119  -0.0141 6   DVA A CG1  
69  C CG2  . DVA A 6 ? 0.2399 0.1576 0.2714 -0.0067 -0.0375 0.0030  6   DVA A CG2  
70  C C    . DVA A 6 ? 0.2258 0.1299 0.0943 -0.0427 -0.0113 -0.0143 6   DVA A C    
71  O O    . DVA A 6 ? 0.2849 0.1622 0.1051 -0.0798 -0.0285 0.0205  6   DVA A O    
72  H H    . DVA A 6 ? 0.2142 0.1238 0.0236 -0.0150 -0.0138 0.0085  6   DVA A H    
73  H HA   . DVA A 6 ? 0.2234 0.1274 0.1016 -0.0249 -0.0128 -0.0067 6   DVA A HA   
74  H HB   . DVA A 6 ? 0.2418 0.1559 0.1782 -0.0012 -0.0167 -0.0130 6   DVA A HB   
75  H HG11 . DVA A 6 ? 0.2577 0.1704 0.2010 0.0033  0.0044  -0.0129 6   DVA A HG11 
76  H HG12 . DVA A 6 ? 0.2549 0.1717 0.2063 0.0039  0.0052  -0.0157 6   DVA A HG12 
77  H HG13 . DVA A 6 ? 0.2553 0.1711 0.2002 0.0057  0.0044  -0.0123 6   DVA A HG13 
78  H HG21 . DVA A 6 ? 0.2437 0.1616 0.2473 -0.0022 -0.0315 0.0030  6   DVA A HG21 
79  H HG22 . DVA A 6 ? 0.2461 0.1639 0.2554 -0.0058 -0.0370 0.0093  6   DVA A HG22 
80  H HG23 . DVA A 6 ? 0.2432 0.1616 0.2489 -0.0022 -0.0322 0.0031  6   DVA A HG23 
81  N N    . NH2 A 7 ? 0.2547 0.1644 0.1185 -0.0617 -0.0028 0.0017  7   NH2 A N    
82  H HN1  . NH2 A 7 ? 0.2484 0.1525 0.1129 -0.0514 -0.0022 -0.0024 7   NH2 A HN1  
83  H HN2  . NH2 A 7 ? 0.2444 0.1511 0.1183 -0.0535 -0.0039 -0.0040 7   NH2 A HN2  
84  N N    . VAL B 1 ? 0.2263 0.1384 0.0878 -0.0604 0.0195  -0.0332 1   VAL B N    
85  C CA   . VAL B 1 ? 0.2117 0.1347 0.0620 -0.0412 0.0059  -0.0191 1   VAL B CA   
86  C C    . VAL B 1 ? 0.2168 0.1299 0.0189 -0.0333 0.0046  -0.0104 1   VAL B C    
87  O O    . VAL B 1 ? 0.2457 0.1536 0.0155 -0.0323 0.0012  -0.0189 1   VAL B O    
88  C CB   . VAL B 1 ? 0.2083 0.1858 0.0515 -0.0241 0.0127  -0.0123 1   VAL B CB   
89  C CG1  . VAL B 1 ? 0.2197 0.2308 0.0657 -0.0368 -0.0097 0.0110  1   VAL B CG1  
90  C CG2  . VAL B 1 ? 0.2135 0.1898 0.0295 -0.0212 0.0121  -0.0032 1   VAL B CG2  
91  H H1   . VAL B 1 ? 0.2217 0.1394 0.0824 -0.0546 0.0154  -0.0284 1   VAL B H1   
92  H H2   . VAL B 1 ? 0.2250 0.1426 0.0846 -0.0577 0.0174  -0.0305 1   VAL B H2   
93  H H3   . VAL B 1 ? 0.2215 0.1396 0.0831 -0.0547 0.0155  -0.0282 1   VAL B H3   
94  H HA   . VAL B 1 ? 0.2152 0.1428 0.0598 -0.0395 0.0093  -0.0174 1   VAL B HA   
95  H HB   . VAL B 1 ? 0.2126 0.1819 0.0540 -0.0269 0.0076  -0.0084 1   VAL B HB   
96  H HG11 . VAL B 1 ? 0.2188 0.2247 0.0691 -0.0366 -0.0061 0.0113  1   VAL B HG11 
97  H HG12 . VAL B 1 ? 0.2170 0.2200 0.0649 -0.0333 -0.0028 0.0048  1   VAL B HG12 
98  H HG13 . VAL B 1 ? 0.2185 0.2182 0.0658 -0.0317 -0.0049 0.0042  1   VAL B HG13 
99  H HG21 . VAL B 1 ? 0.2105 0.1867 0.0369 -0.0225 0.0138  -0.0052 1   VAL B HG21 
100 H HG22 . VAL B 1 ? 0.2107 0.1876 0.0363 -0.0211 0.0126  -0.0053 1   VAL B HG22 
101 H HG23 . VAL B 1 ? 0.2110 0.1879 0.0366 -0.0214 0.0132  -0.0055 1   VAL B HG23 
102 N N    . VAL B 2 ? 0.1959 0.1095 0.0167 -0.0188 -0.0023 -0.0081 2   VAL B N    
103 C CA   . VAL B 2 ? 0.1990 0.1195 0.0223 -0.0167 -0.0079 -0.0041 2   VAL B CA   
104 C C    . VAL B 2 ? 0.2012 0.1303 0.0188 -0.0274 -0.0146 0.0030  2   VAL B C    
105 O O    . VAL B 2 ? 0.2248 0.1180 0.0191 -0.0364 -0.0094 0.0260  2   VAL B O    
106 C CB   . VAL B 2 ? 0.2076 0.1431 0.0607 -0.0063 -0.0058 0.0063  2   VAL B CB   
107 C CG1  . VAL B 2 ? 0.2084 0.1835 0.0637 -0.0058 -0.0060 0.0136  2   VAL B CG1  
108 C CG2  . VAL B 2 ? 0.2215 0.1395 0.1008 -0.0225 -0.0208 0.0087  2   VAL B CG2  
109 H H    . VAL B 2 ? 0.2005 0.1162 0.0175 -0.0213 -0.0045 -0.0062 2   VAL B H    
110 H HA   . VAL B 2 ? 0.1995 0.1218 0.0236 -0.0170 -0.0052 -0.0049 2   VAL B HA   
111 H HB   . VAL B 2 ? 0.2078 0.1424 0.0607 -0.0104 -0.0076 0.0053  2   VAL B HB   
112 H HG11 . VAL B 2 ? 0.2091 0.1719 0.0673 -0.0056 -0.0061 0.0117  2   VAL B HG11 
113 H HG12 . VAL B 2 ? 0.2107 0.1734 0.0661 -0.0081 -0.0051 0.0115  2   VAL B HG12 
114 H HG13 . VAL B 2 ? 0.2089 0.1718 0.0683 -0.0061 -0.0059 0.0136  2   VAL B HG13 
115 H HG21 . VAL B 2 ? 0.2184 0.1412 0.1013 -0.0184 -0.0188 0.0096  2   VAL B HG21 
116 H HG22 . VAL B 2 ? 0.2206 0.1425 0.0912 -0.0202 -0.0164 0.0084  2   VAL B HG22 
117 H HG23 . VAL B 2 ? 0.2163 0.1403 0.0904 -0.0185 -0.0169 0.0079  2   VAL B HG23 
118 N N    . GLY B 3 ? 0.2029 0.1075 0.0194 -0.0188 -0.0095 0.0090  3   GLY B N    
119 C CA   . GLY B 3 ? 0.1978 0.1094 0.0068 -0.0197 -0.0081 0.0040  3   GLY B CA   
120 C C    . GLY B 3 ? 0.1938 0.0928 0.0064 -0.0124 0.0009  -0.0021 3   GLY B C    
121 O O    . GLY B 3 ? 0.1973 0.0967 0.0071 -0.0335 0.0024  -0.0084 3   GLY B O    
122 H H    . GLY B 3 ? 0.2010 0.1132 0.0194 -0.0207 -0.0104 0.0070  3   GLY B H    
123 H HA2  . GLY B 3 ? 0.1977 0.1055 0.0071 -0.0178 -0.0067 0.0041  3   GLY B HA2  
124 H HA3  . GLY B 3 ? 0.1977 0.1054 0.0066 -0.0178 -0.0060 0.0037  3   GLY B HA3  
125 N N    . GLY B 4 ? 0.2000 0.0912 0.0097 -0.0145 0.0114  -0.0158 4   GLY B N    
126 C CA   . GLY B 4 ? 0.2030 0.0965 0.0092 -0.0219 0.0055  -0.0087 4   GLY B CA   
127 C C    . GLY B 4 ? 0.1891 0.0954 0.0105 -0.0143 -0.0117 0.0076  4   GLY B C    
128 O O    . GLY B 4 ? 0.2062 0.1019 0.0155 -0.0013 0.0058  0.0293  4   GLY B O    
129 H H    . GLY B 4 ? 0.1987 0.0928 0.0074 -0.0153 0.0076  -0.0089 4   GLY B H    
130 H HA2  . GLY B 4 ? 0.1998 0.0962 0.0098 -0.0190 0.0031  -0.0065 4   GLY B HA2  
131 H HA3  . GLY B 4 ? 0.2010 0.0971 0.0114 -0.0200 0.0054  -0.0084 4   GLY B HA3  
132 N N    . DVA B 5 ? 0.2030 0.0949 0.0070 -0.0169 -0.0093 -0.0035 5   DVA B N    
133 C CA   . DVA B 5 ? 0.2045 0.0830 0.0110 -0.0111 -0.0084 -0.0004 5   DVA B CA   
134 C CB   . DVA B 5 ? 0.2186 0.0877 0.0350 -0.0005 -0.0061 0.0065  5   DVA B CB   
135 C CG1  . DVA B 5 ? 0.2504 0.1563 0.0328 -0.0042 -0.0245 -0.0175 5   DVA B CG1  
136 C CG2  . DVA B 5 ? 0.2272 0.1126 0.0649 -0.0007 -0.0009 -0.0194 5   DVA B CG2  
137 C C    . DVA B 5 ? 0.2037 0.0831 0.0212 -0.0160 0.0057  -0.0035 5   DVA B C    
138 O O    . DVA B 5 ? 0.2152 0.1032 0.0178 -0.0089 -0.0042 -0.0112 5   DVA B O    
139 H H    . DVA B 5 ? 0.2005 0.0929 0.0069 -0.0147 -0.0101 0.0017  5   DVA B H    
140 H HA   . DVA B 5 ? 0.2042 0.0865 0.0134 -0.0103 -0.0099 0.0025  5   DVA B HA   
141 H HB   . DVA B 5 ? 0.2176 0.0962 0.0323 -0.0050 -0.0049 0.0013  5   DVA B HB   
142 H HG11 . DVA B 5 ? 0.2503 0.1399 0.0373 -0.0060 -0.0180 -0.0062 5   DVA B HG11 
143 H HG12 . DVA B 5 ? 0.2487 0.1373 0.0405 0.0025  -0.0223 -0.0098 5   DVA B HG12 
144 H HG13 . DVA B 5 ? 0.2437 0.1386 0.0377 -0.0006 -0.0168 -0.0057 5   DVA B HG13 
145 H HG21 . DVA B 5 ? 0.2261 0.1057 0.0580 0.0004  -0.0020 -0.0108 5   DVA B HG21 
146 H HG22 . DVA B 5 ? 0.2273 0.1054 0.0632 0.0000  0.0020  -0.0116 5   DVA B HG22 
147 H HG23 . DVA B 5 ? 0.2272 0.1107 0.0605 0.0040  -0.0040 -0.0144 5   DVA B HG23 
148 N N    . DVA B 6 ? 0.2075 0.0981 0.0408 -0.0194 -0.0018 0.0150  6   DVA B N    
149 C CA   . DVA B 6 ? 0.2089 0.1166 0.0639 -0.0128 -0.0128 -0.0104 6   DVA B CA   
150 C CB   . DVA B 6 ? 0.2358 0.1433 0.1010 0.0146  -0.0254 -0.0349 6   DVA B CB   
151 C CG1  . DVA B 6 ? 0.2484 0.1435 0.1064 0.0106  -0.0426 -0.0473 6   DVA B CG1  
152 C CG2  . DVA B 6 ? 0.2371 0.2142 0.1383 0.0374  -0.0197 -0.0326 6   DVA B CG2  
153 C C    . DVA B 6 ? 0.2104 0.1560 0.0573 -0.0236 -0.0074 -0.0090 6   DVA B C    
154 O O    . DVA B 6 ? 0.2530 0.2022 0.0415 -0.0278 -0.0019 0.0069  6   DVA B O    
155 H H    . DVA B 6 ? 0.2079 0.1020 0.0457 -0.0171 -0.0052 0.0051  6   DVA B H    
156 H HA   . DVA B 6 ? 0.2133 0.1246 0.0644 -0.0118 -0.0120 -0.0081 6   DVA B HA   
157 H HB   . DVA B 6 ? 0.2295 0.1475 0.0984 0.0106  -0.0250 -0.0313 6   DVA B HB   
158 H HG11 . DVA B 6 ? 0.2484 0.1443 0.1055 0.0114  -0.0377 -0.0442 6   DVA B HG11 
159 H HG12 . DVA B 6 ? 0.2456 0.1398 0.1046 0.0116  -0.0375 -0.0451 6   DVA B HG12 
160 H HG13 . DVA B 6 ? 0.2480 0.1439 0.1057 0.0135  -0.0388 -0.0448 6   DVA B HG13 
161 H HG21 . DVA B 6 ? 0.2435 0.1998 0.1275 0.0289  -0.0187 -0.0322 6   DVA B HG21 
162 H HG22 . DVA B 6 ? 0.2409 0.1893 0.1353 0.0319  -0.0171 -0.0317 6   DVA B HG22 
163 H HG23 . DVA B 6 ? 0.2450 0.1989 0.1280 0.0396  -0.0171 -0.0293 6   DVA B HG23 
164 N N    . NH2 B 7 ? 0.2384 0.1619 0.0370 -0.0428 0.0113  -0.0159 7   NH2 B N    
165 H HN1  . NH2 B 7 ? 0.2278 0.1586 0.0404 -0.0346 0.0097  -0.0179 7   NH2 B HN1  
166 H HN2  . NH2 B 7 ? 0.2300 0.1600 0.0435 -0.0354 0.0056  -0.0146 7   NH2 B HN2  
167 N N    . VAL C 1 ? 0.2105 0.1197 0.0819 -0.0353 -0.0043 0.0002  1   VAL C N    
168 C CA   . VAL C 1 ? 0.1990 0.1098 0.0678 -0.0274 -0.0049 0.0056  1   VAL C CA   
169 C C    . VAL C 1 ? 0.1884 0.1209 0.0246 -0.0227 -0.0109 -0.0101 1   VAL C C    
170 O O    . VAL C 1 ? 0.2038 0.1298 0.0223 -0.0334 0.0026  -0.0018 1   VAL C O    
171 C CB   . VAL C 1 ? 0.2137 0.1506 0.0902 -0.0150 -0.0065 -0.0156 1   VAL C CB   
172 C CG1  . VAL C 1 ? 0.2234 0.2495 0.0922 -0.0282 -0.0025 0.0021  1   VAL C CG1  
173 C CG2  . VAL C 1 ? 0.2142 0.1700 0.1101 0.0001  -0.0040 -0.0041 1   VAL C CG2  
174 H H1   . VAL C 1 ? 0.2084 0.1187 0.0827 -0.0334 -0.0026 0.0010  1   VAL C H1   
175 H H2   . VAL C 1 ? 0.2090 0.1189 0.0821 -0.0335 -0.0046 0.0021  1   VAL C H2   
176 H H3   . VAL C 1 ? 0.2079 0.1186 0.0819 -0.0323 -0.0043 0.0017  1   VAL C H3   
177 H HA   . VAL C 1 ? 0.1995 0.1192 0.0621 -0.0244 -0.0074 0.0006  1   VAL C HA   
178 H HB   . VAL C 1 ? 0.2088 0.1502 0.0876 -0.0184 -0.0057 -0.0066 1   VAL C HB   
179 H HG11 . VAL C 1 ? 0.2258 0.2185 0.1014 -0.0260 0.0016  -0.0041 1   VAL C HG11 
180 H HG12 . VAL C 1 ? 0.2268 0.2264 0.1029 -0.0284 -0.0050 0.0067  1   VAL C HG12 
181 H HG13 . VAL C 1 ? 0.2251 0.2151 0.0988 -0.0217 0.0000  0.0005  1   VAL C HG13 
182 H HG21 . VAL C 1 ? 0.2181 0.1653 0.1051 -0.0021 -0.0033 -0.0061 1   VAL C HG21 
183 H HG22 . VAL C 1 ? 0.2158 0.1678 0.1061 -0.0049 -0.0048 -0.0056 1   VAL C HG22 
184 H HG23 . VAL C 1 ? 0.2156 0.1628 0.1063 -0.0042 -0.0058 -0.0070 1   VAL C HG23 
185 N N    . VAL C 2 ? 0.1966 0.1338 0.0122 -0.0219 -0.0119 -0.0238 2   VAL C N    
186 C CA   . VAL C 2 ? 0.1843 0.1364 0.0240 -0.0191 -0.0122 -0.0362 2   VAL C CA   
187 C C    . VAL C 2 ? 0.1990 0.1321 0.0275 -0.0365 -0.0070 -0.0275 2   VAL C C    
188 O O    . VAL C 2 ? 0.2189 0.1177 0.0274 -0.0444 -0.0098 -0.0245 2   VAL C O    
189 C CB   . VAL C 2 ? 0.1916 0.1735 0.0712 0.0039  -0.0146 -0.0433 2   VAL C CB   
190 C CG1  . VAL C 2 ? 0.2125 0.1812 0.0689 -0.0072 -0.0078 -0.0410 2   VAL C CG1  
191 C CG2  . VAL C 2 ? 0.2362 0.2102 0.1067 0.0082  -0.0251 -0.0760 2   VAL C CG2  
192 H H    . VAL C 2 ? 0.1915 0.1311 0.0125 -0.0212 -0.0078 -0.0258 2   VAL C H    
193 H HA   . VAL C 2 ? 0.1901 0.1389 0.0271 -0.0189 -0.0121 -0.0310 2   VAL C HA   
194 H HB   . VAL C 2 ? 0.1987 0.1694 0.0684 -0.0021 -0.0128 -0.0455 2   VAL C HB   
195 H HG11 . VAL C 2 ? 0.2056 0.1794 0.0730 -0.0042 -0.0093 -0.0415 2   VAL C HG11 
196 H HG12 . VAL C 2 ? 0.2072 0.1823 0.0724 -0.0054 -0.0105 -0.0407 2   VAL C HG12 
197 H HG13 . VAL C 2 ? 0.2056 0.1793 0.0716 -0.0044 -0.0095 -0.0417 2   VAL C HG13 
198 H HG21 . VAL C 2 ? 0.2245 0.2002 0.1098 0.0075  -0.0199 -0.0673 2   VAL C HG21 
199 H HG22 . VAL C 2 ? 0.2292 0.2039 0.0987 0.0037  -0.0211 -0.0645 2   VAL C HG22 
200 H HG23 . VAL C 2 ? 0.2331 0.2009 0.0997 0.0127  -0.0255 -0.0661 2   VAL C HG23 
201 N N    . GLY C 3 ? 0.2077 0.1280 0.0408 -0.0233 0.0220  -0.0292 3   GLY C N    
202 C CA   . GLY C 3 ? 0.2031 0.1291 0.0468 -0.0325 0.0138  -0.0167 3   GLY C CA   
203 C C    . GLY C 3 ? 0.1870 0.1359 0.0177 -0.0312 0.0049  -0.0161 3   GLY C C    
204 O O    . GLY C 3 ? 0.2163 0.1142 0.0184 -0.0316 -0.0043 -0.0001 3   GLY C O    
205 H H    . GLY C 3 ? 0.2037 0.1298 0.0426 -0.0283 0.0122  -0.0254 3   GLY C H    
206 H HA2  . GLY C 3 ? 0.2023 0.1316 0.0400 -0.0312 0.0145  -0.0197 3   GLY C HA2  
207 H HA3  . GLY C 3 ? 0.2026 0.1319 0.0426 -0.0314 0.0113  -0.0184 3   GLY C HA3  
208 N N    . GLY C 4 ? 0.1875 0.1102 0.0301 -0.0281 -0.0039 0.0027  4   GLY C N    
209 C CA   . GLY C 4 ? 0.1968 0.1064 0.0521 -0.0336 0.0104  -0.0038 4   GLY C CA   
210 C C    . GLY C 4 ? 0.2060 0.1030 0.0119 -0.0316 0.0079  -0.0004 4   GLY C C    
211 O O    . GLY C 4 ? 0.2034 0.1125 0.0086 -0.0490 0.0110  -0.0044 4   GLY C O    
212 H H    . GLY C 4 ? 0.1892 0.1160 0.0288 -0.0295 -0.0007 -0.0014 4   GLY C H    
213 H HA2  . GLY C 4 ? 0.1974 0.1079 0.0393 -0.0320 0.0066  -0.0006 4   GLY C HA2  
214 H HA3  . GLY C 4 ? 0.1972 0.1079 0.0475 -0.0314 0.0056  0.0002  4   GLY C HA3  
215 N N    . DVA C 5 ? 0.1983 0.1111 0.0067 -0.0203 0.0084  -0.0009 5   DVA C N    
216 C CA   . DVA C 5 ? 0.1901 0.1144 0.0164 -0.0185 0.0096  0.0150  5   DVA C CA   
217 C CB   . DVA C 5 ? 0.2066 0.1199 0.0767 0.0025  0.0032  0.0115  5   DVA C CB   
218 C CG1  . DVA C 5 ? 0.2088 0.1200 0.1083 0.0102  0.0181  0.0141  5   DVA C CG1  
219 C CG2  . DVA C 5 ? 0.2187 0.1371 0.1232 0.0054  -0.0076 -0.0120 5   DVA C CG2  
220 C C    . DVA C 5 ? 0.1997 0.0945 0.0304 -0.0157 -0.0145 -0.0053 5   DVA C C    
221 O O    . DVA C 5 ? 0.2138 0.1032 0.0379 -0.0197 -0.0242 0.0166  5   DVA C O    
222 H H    . DVA C 5 ? 0.1967 0.1093 0.0068 -0.0216 0.0024  0.0067  5   DVA C H    
223 H HA   . DVA C 5 ? 0.1964 0.1104 0.0170 -0.0152 0.0051  0.0069  5   DVA C HA   
224 H HB   . DVA C 5 ? 0.2046 0.1222 0.0771 0.0001  0.0065  0.0102  5   DVA C HB   
225 H HG11 . DVA C 5 ? 0.2070 0.1202 0.1005 0.0091  0.0142  0.0136  5   DVA C HG11 
226 H HG12 . DVA C 5 ? 0.2083 0.1202 0.1057 0.0087  0.0142  0.0139  5   DVA C HG12 
227 H HG13 . DVA C 5 ? 0.2109 0.1211 0.1008 0.0101  0.0172  0.0154  5   DVA C HG13 
228 H HG21 . DVA C 5 ? 0.2158 0.1346 0.1119 0.0040  -0.0043 -0.0044 5   DVA C HG21 
229 H HG22 . DVA C 5 ? 0.2154 0.1406 0.1132 0.0070  -0.0053 -0.0091 5   DVA C HG22 
230 H HG23 . DVA C 5 ? 0.2150 0.1338 0.1208 0.0050  -0.0046 -0.0043 5   DVA C HG23 
231 N N    . DVA C 6 ? 0.2080 0.0880 0.0293 -0.0325 0.0051  -0.0013 6   DVA C N    
232 C CA   . DVA C 6 ? 0.1917 0.0893 0.0750 -0.0239 0.0016  0.0044  6   DVA C CA   
233 C CB   . DVA C 6 ? 0.2125 0.1223 0.1385 0.0054  0.0069  0.0085  6   DVA C CB   
234 C CG1  . DVA C 6 ? 0.2104 0.1808 0.1474 0.0118  -0.0014 0.0055  6   DVA C CG1  
235 C CG2  . DVA C 6 ? 0.2087 0.1234 0.1000 0.0150  0.0241  -0.0017 6   DVA C CG2  
236 C C    . DVA C 6 ? 0.2025 0.1529 0.0780 -0.0426 -0.0013 0.0049  6   DVA C C    
237 O O    . DVA C 6 ? 0.2184 0.1806 0.0881 -0.0533 -0.0256 0.0043  6   DVA C O    
238 H H    . DVA C 6 ? 0.2032 0.0883 0.0374 -0.0286 0.0024  0.0033  6   DVA C H    
239 H HA   . DVA C 6 ? 0.1987 0.1038 0.0752 -0.0259 0.0014  0.0028  6   DVA C HA   
240 H HB   . DVA C 6 ? 0.2051 0.1231 0.1346 0.0014  0.0060  0.0018  6   DVA C HB   
241 H HG11 . DVA C 6 ? 0.2139 0.1679 0.1480 0.0103  0.0005  0.0081  6   DVA C HG11 
242 H HG12 . DVA C 6 ? 0.2123 0.1675 0.1479 0.0116  0.0009  0.0075  6   DVA C HG12 
243 H HG13 . DVA C 6 ? 0.2128 0.1781 0.1437 0.0130  0.0014  0.0048  6   DVA C HG13 
244 H HG21 . DVA C 6 ? 0.2076 0.1253 0.1081 0.0143  0.0213  0.0018  6   DVA C HG21 
245 H HG22 . DVA C 6 ? 0.2081 0.1252 0.1050 0.0133  0.0197  0.0013  6   DVA C HG22 
246 H HG23 . DVA C 6 ? 0.2071 0.1248 0.1055 0.0130  0.0239  0.0025  6   DVA C HG23 
247 N N    . NH2 C 7 ? 0.2187 0.1827 0.0523 -0.0296 -0.0015 0.0184  7   NH2 C N    
248 H HN1  . NH2 C 7 ? 0.2183 0.1727 0.0608 -0.0314 -0.0005 0.0150  7   NH2 C HN1  
249 H HN2  . NH2 C 7 ? 0.2125 0.1712 0.0552 -0.0326 -0.0056 0.0153  7   NH2 C HN2  
250 N N    . VAL D 1 ? 0.2516 0.1686 0.0702 -0.0435 -0.0157 -0.0038 1   VAL D N    
251 C CA   . VAL D 1 ? 0.2205 0.1597 0.0731 -0.0422 -0.0090 -0.0112 1   VAL D CA   
252 C C    . VAL D 1 ? 0.2191 0.1177 0.0663 -0.0267 -0.0020 -0.0261 1   VAL D C    
253 O O    . VAL D 1 ? 0.2497 0.1677 0.0533 -0.0439 0.0090  -0.0469 1   VAL D O    
254 C CB   . VAL D 1 ? 0.2242 0.2075 0.1148 -0.0199 -0.0323 -0.0023 1   VAL D CB   
255 C CG1  . VAL D 1 ? 0.2357 0.2267 0.1588 -0.0431 -0.0477 0.0286  1   VAL D CG1  
256 C CG2  . VAL D 1 ? 0.2373 0.2305 0.1256 -0.0402 -0.0308 0.0019  1   VAL D CG2  
257 H H1   . VAL D 1 ? 0.2415 0.1670 0.0760 -0.0431 -0.0128 -0.0057 1   VAL D H1   
258 H H2   . VAL D 1 ? 0.2462 0.1668 0.0734 -0.0453 -0.0123 -0.0062 1   VAL D H2   
259 H H3   . VAL D 1 ? 0.2420 0.1665 0.0758 -0.0432 -0.0131 -0.0059 1   VAL D H3   
260 H HA   . VAL D 1 ? 0.2256 0.1576 0.0729 -0.0350 -0.0108 -0.0112 1   VAL D HA   
261 H HB   . VAL D 1 ? 0.2273 0.2017 0.1164 -0.0317 -0.0280 0.0020  1   VAL D HB   
262 H HG11 . VAL D 1 ? 0.2344 0.2215 0.1499 -0.0341 -0.0417 0.0205  1   VAL D HG11 
263 H HG12 . VAL D 1 ? 0.2397 0.2224 0.1482 -0.0376 -0.0431 0.0197  1   VAL D HG12 
264 H HG13 . VAL D 1 ? 0.2343 0.2214 0.1569 -0.0350 -0.0449 0.0188  1   VAL D HG13 
265 H HG21 . VAL D 1 ? 0.2338 0.2239 0.1268 -0.0346 -0.0310 0.0005  1   VAL D HG21 
266 H HG22 . VAL D 1 ? 0.2385 0.2272 0.1244 -0.0380 -0.0318 0.0011  1   VAL D HG22 
267 H HG23 . VAL D 1 ? 0.2344 0.2258 0.1237 -0.0344 -0.0311 -0.0004 1   VAL D HG23 
268 N N    . VAL D 2 ? 0.2153 0.1054 0.0339 -0.0170 -0.0106 -0.0247 2   VAL D N    
269 C CA   . VAL D 2 ? 0.2061 0.1223 0.0696 -0.0232 -0.0205 0.0054  2   VAL D CA   
270 C C    . VAL D 2 ? 0.1965 0.1229 0.0385 -0.0240 -0.0250 0.0019  2   VAL D C    
271 O O    . VAL D 2 ? 0.2010 0.1336 0.0229 -0.0408 -0.0120 -0.0066 2   VAL D O    
272 C CB   . VAL D 2 ? 0.2117 0.1614 0.0793 -0.0113 -0.0179 0.0213  2   VAL D CB   
273 C CG1  . VAL D 2 ? 0.2150 0.1666 0.1272 0.0040  -0.0272 0.0322  2   VAL D CG1  
274 C CG2  . VAL D 2 ? 0.2099 0.1486 0.0728 -0.0074 -0.0228 0.0260  2   VAL D CG2  
275 H H    . VAL D 2 ? 0.2140 0.1126 0.0351 -0.0202 -0.0134 -0.0177 2   VAL D H    
276 H HA   . VAL D 2 ? 0.2080 0.1243 0.0702 -0.0197 -0.0197 0.0023  2   VAL D HA   
277 H HB   . VAL D 2 ? 0.2118 0.1513 0.0845 -0.0089 -0.0196 0.0223  2   VAL D HB   
278 H HG11 . VAL D 2 ? 0.2165 0.1666 0.1230 -0.0003 -0.0285 0.0299  2   VAL D HG11 
279 H HG12 . VAL D 2 ? 0.2119 0.1665 0.1147 0.0003  -0.0248 0.0302  2   VAL D HG12 
280 H HG13 . VAL D 2 ? 0.2155 0.1689 0.1174 0.0019  -0.0230 0.0326  2   VAL D HG13 
281 H HG21 . VAL D 2 ? 0.2082 0.1502 0.0740 -0.0086 -0.0216 0.0239  2   VAL D HG21 
282 H HG22 . VAL D 2 ? 0.2086 0.1507 0.0749 -0.0075 -0.0214 0.0247  2   VAL D HG22 
283 H HG23 . VAL D 2 ? 0.2089 0.1503 0.0744 -0.0088 -0.0213 0.0248  2   VAL D HG23 
284 N N    . GLY D 3 ? 0.1877 0.1147 0.0310 -0.0086 -0.0225 -0.0021 3   GLY D N    
285 C CA   . GLY D 3 ? 0.1814 0.1256 0.0316 -0.0114 -0.0164 0.0051  3   GLY D CA   
286 C C    . GLY D 3 ? 0.1895 0.0846 0.0376 0.0028  -0.0207 -0.0064 3   GLY D C    
287 O O    . GLY D 3 ? 0.2017 0.1306 0.0255 -0.0190 -0.0262 -0.0294 3   GLY D O    
288 H H    . GLY D 3 ? 0.1876 0.1183 0.0339 -0.0119 -0.0254 0.0028  3   GLY D H    
289 H HA2  . GLY D 3 ? 0.1852 0.1135 0.0329 -0.0071 -0.0167 0.0004  3   GLY D HA2  
290 H HA3  . GLY D 3 ? 0.1878 0.1148 0.0340 -0.0083 -0.0181 0.0009  3   GLY D HA3  
291 N N    . GLY D 4 ? 0.1824 0.1196 0.0086 -0.0007 -0.0202 -0.0004 4   GLY D N    
292 C CA   . GLY D 4 ? 0.1875 0.1026 0.0317 -0.0083 -0.0221 0.0126  4   GLY D CA   
293 C C    . GLY D 4 ? 0.1778 0.1082 0.0260 -0.0046 -0.0181 0.0104  4   GLY D C    
294 O O    . GLY D 4 ? 0.1823 0.0939 0.0280 -0.0123 -0.0255 0.0050  4   GLY D O    
295 H H    . GLY D 4 ? 0.1846 0.1073 0.0133 0.0000  -0.0299 0.0139  4   GLY D H    
296 H HA2  . GLY D 4 ? 0.1856 0.1103 0.0276 -0.0071 -0.0230 0.0114  4   GLY D HA2  
297 H HA3  . GLY D 4 ? 0.1843 0.1090 0.0251 -0.0058 -0.0210 0.0091  4   GLY D HA3  
298 N N    . DVA D 5 ? 0.1904 0.1218 0.0310 -0.0241 -0.0218 0.0254  5   DVA D N    
299 C CA   . DVA D 5 ? 0.1906 0.1375 0.0421 -0.0383 -0.0101 0.0122  5   DVA D CA   
300 C CB   . DVA D 5 ? 0.1916 0.1406 0.0649 -0.0323 -0.0055 0.0364  5   DVA D CB   
301 C CG1  . DVA D 5 ? 0.2182 0.1952 0.1053 -0.0314 -0.0377 0.0552  5   DVA D CG1  
302 C CG2  . DVA D 5 ? 0.1754 0.1343 0.0835 -0.0269 -0.0048 0.0385  5   DVA D CG2  
303 C C    . DVA D 5 ? 0.2068 0.1262 0.0495 -0.0326 -0.0095 0.0142  5   DVA D C    
304 O O    . DVA D 5 ? 0.2250 0.1145 0.0474 -0.0531 -0.0302 0.0284  5   DVA D O    
305 H H    . DVA D 5 ? 0.1870 0.1219 0.0304 -0.0216 -0.0210 0.0202  5   DVA D H    
306 H HA   . DVA D 5 ? 0.1930 0.1323 0.0474 -0.0327 -0.0110 0.0191  5   DVA D HA   
307 H HB   . DVA D 5 ? 0.1893 0.1425 0.0668 -0.0339 -0.0078 0.0367  5   DVA D HB   
308 H HG11 . DVA D 5 ? 0.2189 0.1828 0.0932 -0.0356 -0.0281 0.0515  5   DVA D HG11 
309 H HG12 . DVA D 5 ? 0.2170 0.1803 0.0974 -0.0256 -0.0323 0.0455  5   DVA D HG12 
310 H HG13 . DVA D 5 ? 0.2135 0.1865 0.0943 -0.0265 -0.0245 0.0541  5   DVA D HG13 
311 H HG21 . DVA D 5 ? 0.1773 0.1363 0.0790 -0.0276 -0.0039 0.0380  5   DVA D HG21 
312 H HG22 . DVA D 5 ? 0.1788 0.1363 0.0792 -0.0279 -0.0043 0.0379  5   DVA D HG22 
313 H HG23 . DVA D 5 ? 0.1791 0.1361 0.0793 -0.0276 -0.0042 0.0380  5   DVA D HG23 
314 N N    . DVA D 6 ? 0.2185 0.1268 0.0509 -0.0399 0.0193  -0.0096 6   DVA D N    
315 C CA   . DVA D 6 ? 0.1974 0.1347 0.0801 -0.0287 0.0049  -0.0288 6   DVA D CA   
316 C CB   . DVA D 6 ? 0.2169 0.1496 0.0975 -0.0113 0.0118  -0.0367 6   DVA D CB   
317 C CG1  . DVA D 6 ? 0.2427 0.1217 0.1264 -0.0054 0.0059  -0.0067 6   DVA D CG1  
318 C CG2  . DVA D 6 ? 0.2152 0.1550 0.1270 -0.0059 0.0144  -0.0270 6   DVA D CG2  
319 C C    . DVA D 6 ? 0.2069 0.1564 0.0696 -0.0340 0.0200  -0.0228 6   DVA D C    
320 O O    . DVA D 6 ? 0.2400 0.2028 0.0628 -0.0497 0.0238  -0.0273 6   DVA D O    
321 H H    . DVA D 6 ? 0.2111 0.1288 0.0552 -0.0362 0.0146  -0.0184 6   DVA D H    
322 H HA   . DVA D 6 ? 0.2063 0.1398 0.0786 -0.0289 0.0108  -0.0245 6   DVA D HA   
323 H HB   . DVA D 6 ? 0.2159 0.1422 0.1042 -0.0130 0.0097  -0.0287 6   DVA D HB   
324 H HG11 . DVA D 6 ? 0.2364 0.1337 0.1185 -0.0078 0.0089  -0.0146 6   DVA D HG11 
325 H HG12 . DVA D 6 ? 0.2342 0.1347 0.1196 -0.0071 0.0088  -0.0123 6   DVA D HG12 
326 H HG13 . DVA D 6 ? 0.2339 0.1329 0.1180 -0.0071 0.0088  -0.0144 6   DVA D HG13 
327 H HG21 . DVA D 6 ? 0.2159 0.1546 0.1192 -0.0066 0.0144  -0.0299 6   DVA D HG21 
328 H HG22 . DVA D 6 ? 0.2159 0.1545 0.1228 -0.0071 0.0152  -0.0309 6   DVA D HG22 
329 H HG23 . DVA D 6 ? 0.2165 0.1560 0.1196 -0.0052 0.0152  -0.0290 6   DVA D HG23 
330 N N    . NH2 D 7 ? 0.2105 0.1730 0.1252 -0.0339 0.0018  -0.0251 7   NH2 D N    
331 H HN1  . NH2 D 7 ? 0.2136 0.1686 0.1103 -0.0321 0.0053  -0.0237 7   NH2 D HN1  
332 H HN2  . NH2 D 7 ? 0.2114 0.1690 0.1219 -0.0343 0.0038  -0.0201 7   NH2 D HN2  
333 F F7   . CFH E . ? 0.3332 0.3142 0.6871 -0.0320 -0.0486 -0.1785 101 CFH C F7   
334 C C1   . CFH E . ? 0.3361 0.2666 0.3084 -0.0098 -0.0260 -0.0855 101 CFH C C1   
335 F F5   . CFH E . ? 0.5293 0.2749 0.1691 -0.0318 -0.1030 -0.0114 101 CFH C F5   
336 F F6   . CFH E . ? 0.3698 0.2762 0.2839 0.0056  -0.1130 -0.1083 101 CFH C F6   
337 C C2   . CFH E . ? 0.3531 0.2117 0.2486 -0.0057 0.0030  -0.0935 101 CFH C C2   
338 O O4   . CFH E . ? 0.2897 0.2347 0.0803 -0.0042 0.0279  -0.0515 101 CFH C O4   
339 C C3   . CFH E . ? 0.3319 0.2568 0.2993 0.0071  0.0339  -0.1070 101 CFH C C3   
340 F F10  . CFH E . ? 0.4099 0.2898 0.2507 0.0447  0.0207  -0.1113 101 CFH C F10  
341 F F8   . CFH E . ? 0.3460 0.2068 0.3678 -0.0349 0.0702  -0.0602 101 CFH C F8   
342 F F9   . CFH E . ? 0.5235 0.3796 0.4258 0.1179  -0.0600 -0.0827 101 CFH C F9   
343 H H2   . CFH E . ? 0.3384 0.2347 0.2388 0.0012  -0.0012 -0.0860 101 CFH C H2   
344 F F7   . CFH F . ? 0.2739 0.4451 0.3604 0.0368  0.0580  -0.1688 102 CFH C F7   
345 C C1   . CFH F . ? 0.3927 0.3797 0.2981 0.0852  -0.0087 -0.1826 102 CFH C C1   
346 F F5   . CFH F . ? 0.4912 0.5553 0.3426 0.2033  -0.0894 -0.1024 102 CFH C F5   
347 F F6   . CFH F . ? 0.4761 0.6040 0.2945 0.2377  -0.0007 -0.2086 102 CFH C F6   
348 C C2   . CFH F . ? 0.3660 0.1890 0.3364 0.0283  0.0414  -0.1636 102 CFH C C2   
349 O O4   . CFH F . ? 0.2333 0.1596 0.1611 0.0038  0.0327  -0.0640 102 CFH C O4   
350 C C3   . CFH F . ? 0.5814 0.2546 0.4305 -0.0570 0.1210  -0.0818 102 CFH C C3   
351 F F10  . CFH F . ? 0.6035 0.2203 0.6007 0.0211  0.1588  -0.0094 102 CFH C F10  
352 F F8   . CFH F . ? 0.4910 0.2254 0.4495 0.0347  0.1089  0.0141  102 CFH C F8   
353 F F9   . CFH F . ? 0.5282 0.4511 0.7787 -0.2100 0.1060  -0.0664 102 CFH C F9   
354 H H2   . CFH F . ? 0.3318 0.2223 0.3260 0.0226  0.0572  -0.1339 102 CFH C H2   
355 F F7   . CFH G . ? 0.3063 0.1871 0.4846 -0.0166 0.0134  -0.0146 101 CFH D F7   
356 C C1   . CFH G . ? 0.2332 0.1602 0.3973 0.0003  -0.0268 0.0771  101 CFH D C1   
357 F F5   . CFH G . ? 0.2244 0.2323 0.3422 -0.0217 -0.0098 0.0620  101 CFH D F5   
358 F F6   . CFH G . ? 0.3417 0.1759 0.5357 -0.0032 -0.0060 0.1517  101 CFH D F6   
359 C C2   . CFH G . ? 0.2326 0.1791 0.2503 -0.0001 -0.0237 0.0448  101 CFH D C2   
360 O O4   . CFH G . ? 0.2150 0.1605 0.1368 0.0149  0.0036  -0.0041 101 CFH D O4   
361 C C3   . CFH G . ? 0.2498 0.1785 0.1802 0.0320  -0.0159 0.0162  101 CFH D C3   
362 F F10  . CFH G . ? 0.2490 0.2188 0.1682 0.0428  -0.0085 0.0084  101 CFH D F10  
363 F F8   . CFH G . ? 0.2650 0.2061 0.1552 0.0418  0.0013  0.0271  101 CFH D F8   
364 F F9   . CFH G . ? 0.2226 0.2346 0.2095 0.0158  -0.0526 -0.0087 101 CFH D F9   
365 H H2   . CFH G . ? 0.2336 0.1759 0.2473 0.0093  -0.0181 0.0426  101 CFH D H2   
366 F F7   . CFH H . ? 0.2860 0.2833 0.3040 0.0089  0.0067  -0.0409 102 CFH D F7   
367 C C1   . CFH H . ? 0.2967 0.2283 0.1803 0.0253  0.0189  0.0291  102 CFH D C1   
368 F F5   . CFH H . ? 0.4227 0.1416 0.1794 0.0370  0.0564  -0.0716 102 CFH D F5   
369 F F6   . CFH H . ? 0.2687 0.2473 0.1533 0.0359  0.0261  0.0612  102 CFH D F6   
370 C C2   . CFH H . ? 0.3006 0.1677 0.2028 0.0103  0.0214  0.0041  102 CFH D C2   
371 O O4   . CFH H . ? 0.2526 0.1948 0.1414 0.0116  -0.0059 0.0142  102 CFH D O4   
372 C C3   . CFH H . ? 0.3176 0.1501 0.3203 0.0020  0.0444  0.0185  102 CFH D C3   
373 F F10  . CFH H . ? 0.2826 0.2126 0.2503 -0.0064 0.0580  0.0485  102 CFH D F10  
374 F F8   . CFH H . ? 0.4067 0.2283 0.4336 -0.1210 -0.0796 -0.0289 102 CFH D F8   
375 F F9   . CFH H . ? 0.3352 0.2258 0.3521 0.0741  0.0076  0.0020  102 CFH D F9   
376 H H2   . CFH H . ? 0.2902 0.1844 0.1981 0.0131  0.0200  0.0149  102 CFH D H2   
# 
