data_9N35
# 
_entry.id   9N35 
# 
_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   9N35         pdb_00009n35 10.2210/pdb9n35/pdb 
WWPDB D_1000292395 ?            ?                   
# 
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 2025-04-09 ? 
# 
_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' 
# 
_pdbx_audit_revision_category.ordinal             1 
_pdbx_audit_revision_category.revision_ordinal    2 
_pdbx_audit_revision_category.data_content_type   'Structure model' 
_pdbx_audit_revision_category.category            citation 
# 
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'      
# 
_pdbx_database_status.status_code                     REL 
_pdbx_database_status.status_code_sf                  REL 
_pdbx_database_status.status_code_mr                  ? 
_pdbx_database_status.entry_id                        9N35 
_pdbx_database_status.recvd_initial_deposition_date   2025-01-29 
_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 0000-0003-0097-5716 
primary 'Eisenberg, D.'     7 ?                   
primary 'Raskatov, J.A.'    8 0000-0002-0082-9113 
# 
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 FVGGVV                            576.685 1 ? ? ? ? 
2 polymer     syn MVGGVV                            560.707 1 ? ? ? ? 
3 non-polymer syn 1,1,1,3,3,3-hexafluoropropan-2-ol 168.038 4 ? ? ? ? 
4 water       nat water                             18.015  3 ? ? ? ? 
# 
loop_
_entity_poly.entity_id 
_entity_poly.type 
_entity_poly.nstd_linkage 
_entity_poly.nstd_monomer 
_entity_poly.pdbx_seq_one_letter_code 
_entity_poly.pdbx_seq_one_letter_code_can 
_entity_poly.pdbx_strand_id 
_entity_poly.pdbx_target_identifier 
1 'polypeptide(L)' no no  FVGGVV                   FVGGVV A ? 
2 'polypeptide(D)' no yes '(MED)(DVA)GG(DVA)(DVA)' MVGGVV B ? 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
3 1,1,1,3,3,3-hexafluoropropan-2-ol CFH 
4 water                             HOH 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1 PHE n 
1 2 VAL n 
1 3 GLY n 
1 4 GLY n 
1 5 VAL n 
1 6 VAL n 
2 1 MED n 
2 2 DVA n 
2 3 GLY n 
2 4 GLY n 
2 5 DVA n 
2 6 DVA n 
# 
loop_
_pdbx_entity_src_syn.entity_id 
_pdbx_entity_src_syn.pdbx_src_id 
_pdbx_entity_src_syn.pdbx_alt_source_flag 
_pdbx_entity_src_syn.pdbx_beg_seq_num 
_pdbx_entity_src_syn.pdbx_end_seq_num 
_pdbx_entity_src_syn.organism_scientific 
_pdbx_entity_src_syn.organism_common_name 
_pdbx_entity_src_syn.ncbi_taxonomy_id 
_pdbx_entity_src_syn.details 
1 1 sample 1 6 'synthetic construct' ? 32630 ? 
2 1 sample 1 6 'synthetic construct' ? 32630 ? 
# 
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  
HOH non-polymer         . WATER                             ? 'H2 O'          18.015  
MED 'D-peptide linking' . D-METHIONINE                      ? 'C5 H11 N O2 S' 149.211 
PHE 'L-peptide linking' y PHENYLALANINE                     ? 'C9 H11 N O2'   165.189 
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 PHE 1 35 35 PHE PHE A . n 
A 1 2 VAL 2 36 36 VAL VAL A . n 
A 1 3 GLY 3 37 37 GLY GLY A . n 
A 1 4 GLY 4 38 38 GLY GLY A . n 
A 1 5 VAL 5 39 39 VAL VAL A . n 
A 1 6 VAL 6 40 40 VAL VAL A . n 
B 2 1 MED 1 35 35 MED MED B . n 
B 2 2 DVA 2 36 36 DVA DVA B . n 
B 2 3 GLY 3 37 37 GLY GLY B . n 
B 2 4 GLY 4 38 38 GLY GLY B . n 
B 2 5 DVA 5 39 39 DVA DVA B . n 
B 2 6 DVA 6 40 40 DVA DVA B . n 
# 
loop_
_pdbx_entity_instance_feature.ordinal 
_pdbx_entity_instance_feature.comp_id 
_pdbx_entity_instance_feature.asym_id 
_pdbx_entity_instance_feature.seq_num 
_pdbx_entity_instance_feature.auth_comp_id 
_pdbx_entity_instance_feature.auth_asym_id 
_pdbx_entity_instance_feature.auth_seq_num 
_pdbx_entity_instance_feature.feature_type 
_pdbx_entity_instance_feature.details 
1 CFH ? ? CFH ? ? 'SUBJECT OF INVESTIGATION' ? 
2 DVA ? ? DVA ? ? 'SUBJECT OF INVESTIGATION' ? 
# 
loop_
_pdbx_nonpoly_scheme.asym_id 
_pdbx_nonpoly_scheme.entity_id 
_pdbx_nonpoly_scheme.mon_id 
_pdbx_nonpoly_scheme.ndb_seq_num 
_pdbx_nonpoly_scheme.pdb_seq_num 
_pdbx_nonpoly_scheme.auth_seq_num 
_pdbx_nonpoly_scheme.pdb_mon_id 
_pdbx_nonpoly_scheme.auth_mon_id 
_pdbx_nonpoly_scheme.pdb_strand_id 
_pdbx_nonpoly_scheme.pdb_ins_code 
C 3 CFH 1 101 43 CFH CFH A . 
D 3 CFH 1 102 44 CFH CFH A . 
E 3 CFH 1 101 44 CFH CFH B . 
F 3 CFH 1 102 43 CFH CFH B . 
G 4 HOH 1 201 51 HOH HOH A . 
G 4 HOH 2 202 53 HOH HOH A . 
H 4 HOH 1 201 52 HOH HOH B . 
# 
loop_
_software.citation_id 
_software.classification 
_software.compiler_name 
_software.compiler_version 
_software.contact_author 
_software.contact_author_email 
_software.date 
_software.description 
_software.dependencies 
_software.hardware 
_software.language 
_software.location 
_software.mods 
_software.name 
_software.os 
_software.os_version 
_software.type 
_software.version 
_software.pdbx_ordinal 
? refinement       ? ? ? ? ? ? ? ? ? ? ? REFMAC ? ? ? 5.8.0267                               1 
? 'data scaling'   ? ? ? ? ? ? ? ? ? ? ? XSCALE ? ? ? 'VERSION Jun 30, 2024  BUILT=20240723' 2 
? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? XDS    ? ? ? 'VERSION Jun 30, 2024  BUILT=20240723' 3 
? phasing          ? ? ? ? ? ? ? ? ? ? ? SHELXT ? ? ? 'VERSION 2018/2'                       4 
# 
_cell.angle_alpha                  97.22 
_cell.angle_alpha_esd              ? 
_cell.angle_beta                   90.77 
_cell.angle_beta_esd               ? 
_cell.angle_gamma                  94.60 
_cell.angle_gamma_esd              ? 
_cell.entry_id                     9N35 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     20.920 
_cell.length_a_esd                 ? 
_cell.length_b                     11.500 
_cell.length_b_esd                 ? 
_cell.length_c                     9.390 
_cell.length_c_esd                 ? 
_cell.volume                       ? 
_cell.volume_esd                   ? 
_cell.Z_PDB                        1 
_cell.reciprocal_angle_alpha       ? 
_cell.reciprocal_angle_beta        ? 
_cell.reciprocal_angle_gamma       ? 
_cell.reciprocal_angle_alpha_esd   ? 
_cell.reciprocal_angle_beta_esd    ? 
_cell.reciprocal_angle_gamma_esd   ? 
_cell.reciprocal_length_a          ? 
_cell.reciprocal_length_b          ? 
_cell.reciprocal_length_c          ? 
_cell.reciprocal_length_a_esd      ? 
_cell.reciprocal_length_b_esd      ? 
_cell.reciprocal_length_c_esd      ? 
_cell.pdbx_unique_axis             ? 
_cell.pdbx_esd_method              ? 
# 
_symmetry.entry_id                         9N35 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                1 
_symmetry.space_group_name_Hall            ? 
_symmetry.space_group_name_H-M             'P 1' 
_symmetry.pdbx_full_space_group_name_H-M   ? 
# 
_exptl.absorpt_coefficient_mu     ? 
_exptl.absorpt_correction_T_max   ? 
_exptl.absorpt_correction_T_min   ? 
_exptl.absorpt_correction_type    ? 
_exptl.absorpt_process_details    ? 
_exptl.entry_id                   9N35 
_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             1.96 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          37.36 
_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              3 
_exptl_crystal_grow.pressure        ? 
_exptl_crystal_grow.pressure_esd    ? 
_exptl_crystal_grow.seeding         ? 
_exptl_crystal_grow.seeding_ref     ? 
_exptl_crystal_grow.temp_details    ? 
_exptl_crystal_grow.temp_esd        ? 
_exptl_crystal_grow.time            ? 
_exptl_crystal_grow.pdbx_details    'hexafluoroisopropanol, water' 
_exptl_crystal_grow.pdbx_pH_range   ? 
_exptl_crystal_grow.temp            298 
# 
_diffrn.ambient_environment              ? 
_diffrn.ambient_temp                     100 
_diffrn.ambient_temp_details             ? 
_diffrn.ambient_temp_esd                 ? 
_diffrn.crystal_id                       1 
_diffrn.crystal_support                  ? 
_diffrn.crystal_treatment                ? 
_diffrn.details                          ? 
_diffrn.id                               1 
_diffrn.ambient_pressure                 ? 
_diffrn.ambient_pressure_esd             ? 
_diffrn.ambient_pressure_gt              ? 
_diffrn.ambient_pressure_lt              ? 
_diffrn.ambient_temp_gt                  ? 
_diffrn.ambient_temp_lt                  ? 
_diffrn.pdbx_serial_crystal_experiment   N 
# 
_diffrn_detector.details                      ? 
_diffrn_detector.detector                     PIXEL 
_diffrn_detector.diffrn_id                    1 
_diffrn_detector.type                         'DECTRIS EIGER X 16M' 
_diffrn_detector.area_resol_mean              ? 
_diffrn_detector.dtime                        ? 
_diffrn_detector.pdbx_frames_total            ? 
_diffrn_detector.pdbx_collection_time_total   ? 
_diffrn_detector.pdbx_collection_date         2024-06-11 
_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                                       9N35 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              1.1 
_reflns.d_resolution_low                               11.37 
_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                                     3263 
_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                           92.7 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                4.2 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          6.46 
_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                                0.15 
_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                                   0.986 
_reflns.pdbx_CC_star                                   ? 
_reflns.pdbx_R_split                                   ? 
_reflns.pdbx_Rmerge_I_obs                              0.13 
_reflns.pdbx_Rmerge_I_all                              ? 
_reflns.pdbx_Rsym_value                                ? 
_reflns.pdbx_CC_split_method                           ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_1                 ? 
_reflns.pdbx_aniso_diffraction_limit_2                 ? 
_reflns.pdbx_aniso_diffraction_limit_3                 ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_1               ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_2               ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_3               ? 
_reflns.pdbx_orthogonalization_convention              ? 
_reflns.pdbx_percent_possible_ellipsoidal              ? 
_reflns.pdbx_percent_possible_spherical                ? 
_reflns.pdbx_percent_possible_ellipsoidal_anomalous    ? 
_reflns.pdbx_percent_possible_spherical_anomalous      ? 
_reflns.pdbx_redundancy_anomalous                      ? 
_reflns.pdbx_CC_half_anomalous                         ? 
_reflns.pdbx_absDiff_over_sigma_anomalous              ? 
_reflns.pdbx_percent_possible_anomalous                ? 
_reflns.pdbx_observed_signal_threshold                 ? 
_reflns.pdbx_signal_type                               ? 
_reflns.pdbx_signal_details                            ? 
_reflns.pdbx_signal_software_id                        ? 
# 
loop_
_reflns_shell.d_res_high 
_reflns_shell.d_res_low 
_reflns_shell.meanI_over_sigI_all 
_reflns_shell.meanI_over_sigI_obs 
_reflns_shell.number_measured_all 
_reflns_shell.number_measured_obs 
_reflns_shell.number_possible 
_reflns_shell.number_unique_all 
_reflns_shell.number_unique_obs 
_reflns_shell.percent_possible_obs 
_reflns_shell.Rmerge_F_all 
_reflns_shell.Rmerge_F_obs 
_reflns_shell.meanI_over_sigI_gt 
_reflns_shell.meanI_over_uI_all 
_reflns_shell.meanI_over_uI_gt 
_reflns_shell.number_measured_gt 
_reflns_shell.number_unique_gt 
_reflns_shell.percent_possible_gt 
_reflns_shell.Rmerge_F_gt 
_reflns_shell.Rmerge_I_gt 
_reflns_shell.pdbx_redundancy 
_reflns_shell.pdbx_chi_squared 
_reflns_shell.pdbx_netI_over_sigmaI_all 
_reflns_shell.pdbx_netI_over_sigmaI_obs 
_reflns_shell.pdbx_Rrim_I_all 
_reflns_shell.pdbx_Rpim_I_all 
_reflns_shell.pdbx_rejects 
_reflns_shell.pdbx_ordinal 
_reflns_shell.pdbx_diffrn_id 
_reflns_shell.pdbx_CC_half 
_reflns_shell.pdbx_CC_star 
_reflns_shell.pdbx_R_split 
_reflns_shell.percent_possible_all 
_reflns_shell.Rmerge_I_all 
_reflns_shell.Rmerge_I_obs 
_reflns_shell.pdbx_Rsym_value 
_reflns_shell.pdbx_percent_possible_ellipsoidal 
_reflns_shell.pdbx_percent_possible_spherical 
_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous 
_reflns_shell.pdbx_percent_possible_spherical_anomalous 
_reflns_shell.pdbx_redundancy_anomalous 
_reflns_shell.pdbx_CC_half_anomalous 
_reflns_shell.pdbx_absDiff_over_sigma_anomalous 
_reflns_shell.pdbx_percent_possible_anomalous 
1.10 1.13  ? ? ? ? ? ? 182 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.729 ? ? 1  1 0.628 ? ? ? ? 0.618 ? ? ? ? ? ? ? ? ? 
1.13 1.16  ? ? ? ? ? ? 234 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.519 ? ? 2  1 0.865 ? ? ? ? 0.445 ? ? ? ? ? ? ? ? ? 
1.16 1.19  ? ? ? ? ? ? 205 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.408 ? ? 3  1 0.877 ? ? ? ? 0.356 ? ? ? ? ? ? ? ? ? 
1.19 1.23  ? ? ? ? ? ? 214 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.402 ? ? 4  1 0.886 ? ? ? ? 0.354 ? ? ? ? ? ? ? ? ? 
1.23 1.27  ? ? ? ? ? ? 237 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.456 ? ? 5  1 0.862 ? ? ? ? 0.402 ? ? ? ? ? ? ? ? ? 
1.27 1.32  ? ? ? ? ? ? 205 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.419 ? ? 6  1 0.889 ? ? ? ? 0.368 ? ? ? ? ? ? ? ? ? 
1.32 1.37  ? ? ? ? ? ? 214 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.34  ? ? 7  1 0.901 ? ? ? ? 0.298 ? ? ? ? ? ? ? ? ? 
1.37 1.42  ? ? ? ? ? ? 198 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.365 ? ? 8  1 0.909 ? ? ? ? 0.318 ? ? ? ? ? ? ? ? ? 
1.42 1.48  ? ? ? ? ? ? 190 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.265 ? ? 9  1 0.947 ? ? ? ? 0.234 ? ? ? ? ? ? ? ? ? 
1.48 1.56  ? ? ? ? ? ? 187 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.238 ? ? 10 1 0.961 ? ? ? ? 0.21  ? ? ? ? ? ? ? ? ? 
1.56 1.64  ? ? ? ? ? ? 175 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.217 ? ? 11 1 0.944 ? ? ? ? 0.188 ? ? ? ? ? ? ? ? ? 
1.64 1.74  ? ? ? ? ? ? 163 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.207 ? ? 12 1 0.962 ? ? ? ? 0.177 ? ? ? ? ? ? ? ? ? 
1.74 1.86  ? ? ? ? ? ? 156 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.174 ? ? 13 1 0.962 ? ? ? ? 0.15  ? ? ? ? ? ? ? ? ? 
1.86 2.01  ? ? ? ? ? ? 137 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.167 ? ? 14 1 0.946 ? ? ? ? 0.144 ? ? ? ? ? ? ? ? ? 
2.01 2.2   ? ? ? ? ? ? 134 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.136 ? ? 15 1 0.973 ? ? ? ? 0.118 ? ? ? ? ? ? ? ? ? 
2.20 2.46  ? ? ? ? ? ? 120 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.115 ? ? 16 1 0.984 ? ? ? ? 0.1   ? ? ? ? ? ? ? ? ? 
2.46 2.84  ? ? ? ? ? ? 114 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.137 ? ? 17 1 0.951 ? ? ? ? 0.116 ? ? ? ? ? ? ? ? ? 
2.84 3.48  ? ? ? ? ? ? 90  ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.106 ? ? 18 1 0.987 ? ? ? ? 0.093 ? ? ? ? ? ? ? ? ? 
3.48 4.92  ? ? ? ? ? ? 70  ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.089 ? ? 19 1 0.986 ? ? ? ? 0.08  ? ? ? ? ? ? ? ? ? 
4.92 11.37 ? ? ? ? ? ? 38  ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 0.105 ? ? 20 1 0.994 ? ? ? ? 0.091 ? ? ? ? ? ? ? ? ? 
# 
_refine.aniso_B[1][1]                            -0.10 
_refine.aniso_B[1][2]                            0.08 
_refine.aniso_B[1][3]                            -0.37 
_refine.aniso_B[2][2]                            0.97 
_refine.aniso_B[2][3]                            -0.02 
_refine.aniso_B[3][3]                            -0.85 
_refine.B_iso_max                                ? 
_refine.B_iso_mean                               7.964 
_refine.B_iso_min                                ? 
_refine.correlation_coeff_Fo_to_Fc               0.968 
_refine.correlation_coeff_Fo_to_Fc_free          0.956 
_refine.details                                  'HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS' 
_refine.diff_density_max                         ? 
_refine.diff_density_max_esd                     ? 
_refine.diff_density_min                         ? 
_refine.diff_density_min_esd                     ? 
_refine.diff_density_rms                         ? 
_refine.diff_density_rms_esd                     ? 
_refine.entry_id                                 9N35 
_refine.pdbx_refine_id                           'X-RAY DIFFRACTION' 
_refine.ls_abs_structure_details                 ? 
_refine.ls_abs_structure_Flack                   ? 
_refine.ls_abs_structure_Flack_esd               ? 
_refine.ls_abs_structure_Rogers                  ? 
_refine.ls_abs_structure_Rogers_esd              ? 
_refine.ls_d_res_high                            1.10 
_refine.ls_d_res_low                             11.37 
_refine.ls_extinction_coef                       ? 
_refine.ls_extinction_coef_esd                   ? 
_refine.ls_extinction_expression                 ? 
_refine.ls_extinction_method                     ? 
_refine.ls_goodness_of_fit_all                   ? 
_refine.ls_goodness_of_fit_all_esd               ? 
_refine.ls_goodness_of_fit_obs                   ? 
_refine.ls_goodness_of_fit_obs_esd               ? 
_refine.ls_hydrogen_treatment                    ? 
_refine.ls_matrix_type                           ? 
_refine.ls_number_constraints                    ? 
_refine.ls_number_parameters                     ? 
_refine.ls_number_reflns_all                     ? 
_refine.ls_number_reflns_obs                     2935 
_refine.ls_number_reflns_R_free                  327 
_refine.ls_number_reflns_R_work                  ? 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    92.72 
_refine.ls_percent_reflns_R_free                 10.0 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.16587 
_refine.ls_R_factor_R_free                       0.18823 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.16334 
_refine.ls_R_Fsqd_factor_obs                     ? 
_refine.ls_R_I_factor_obs                        ? 
_refine.ls_redundancy_reflns_all                 ? 
_refine.ls_redundancy_reflns_obs                 ? 
_refine.ls_restrained_S_all                      ? 
_refine.ls_restrained_S_obs                      ? 
_refine.ls_shift_over_esd_max                    ? 
_refine.ls_shift_over_esd_mean                   ? 
_refine.ls_structure_factor_coef                 ? 
_refine.ls_weighting_details                     ? 
_refine.ls_weighting_scheme                      ? 
_refine.ls_wR_factor_all                         ? 
_refine.ls_wR_factor_obs                         ? 
_refine.ls_wR_factor_R_free                      ? 
_refine.ls_wR_factor_R_work                      ? 
_refine.occupancy_max                            ? 
_refine.occupancy_min                            ? 
_refine.solvent_model_details                    MASK 
_refine.solvent_model_param_bsol                 ? 
_refine.solvent_model_param_ksol                 ? 
_refine.pdbx_R_complete                          ? 
_refine.ls_R_factor_gt                           ? 
_refine.ls_goodness_of_fit_gt                    ? 
_refine.ls_goodness_of_fit_ref                   ? 
_refine.ls_shift_over_su_max                     ? 
_refine.ls_shift_over_su_max_lt                  ? 
_refine.ls_shift_over_su_mean                    ? 
_refine.ls_shift_over_su_mean_lt                 ? 
_refine.pdbx_ls_sigma_I                          ? 
_refine.pdbx_ls_sigma_F                          ? 
_refine.pdbx_ls_sigma_Fsqd                       ? 
_refine.pdbx_data_cutoff_high_absF               ? 
_refine.pdbx_data_cutoff_high_rms_absF           ? 
_refine.pdbx_data_cutoff_low_absF                ? 
_refine.pdbx_isotropic_thermal_model             ? 
_refine.pdbx_ls_cross_valid_method               THROUGHOUT 
_refine.pdbx_method_to_determine_struct          'AB INITIO PHASING' 
_refine.pdbx_starting_model                      ? 
_refine.pdbx_stereochemistry_target_values       'MAXIMUM LIKELIHOOD' 
_refine.pdbx_R_Free_selection_details            RANDOM 
_refine.pdbx_stereochem_target_val_spec_case     ? 
_refine.pdbx_overall_ESU_R                       0.049 
_refine.pdbx_overall_ESU_R_Free                  0.045 
_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_real_space_R                        ? 
_refine.pdbx_density_correlation                 ? 
_refine.pdbx_pd_number_of_powder_patterns        ? 
_refine.pdbx_pd_number_of_points                 ? 
_refine.pdbx_pd_meas_number_of_points            ? 
_refine.pdbx_pd_proc_ls_prof_R_factor            ? 
_refine.pdbx_pd_proc_ls_prof_wR_factor           ? 
_refine.pdbx_pd_Marquardt_correlation_coeff      ? 
_refine.pdbx_pd_Fsqrd_R_factor                   ? 
_refine.pdbx_pd_ls_matrix_band_width             ? 
_refine.pdbx_overall_phase_error                 ? 
_refine.pdbx_overall_SU_R_free_Cruickshank_DPI   ? 
_refine.pdbx_overall_SU_R_free_Blow_DPI          ? 
_refine.pdbx_overall_SU_R_Blow_DPI               ? 
_refine.pdbx_TLS_residual_ADP_flag               ? 
_refine.pdbx_diffrn_id                           1 
_refine.overall_SU_B                             ? 
_refine.overall_SU_ML                            ? 
_refine.overall_SU_R_Cruickshank_DPI             ? 
_refine.overall_SU_R_free                        ? 
_refine.overall_FOM_free_R_set                   ? 
_refine.overall_FOM_work_R_set                   ? 
_refine.pdbx_average_fsc_overall                 ? 
_refine.pdbx_average_fsc_work                    ? 
_refine.pdbx_average_fsc_free                    ? 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         1 
_refine_hist.details                          ? 
_refine_hist.d_res_high                       1.10 
_refine_hist.d_res_low                        11.37 
_refine_hist.number_atoms_solvent             3 
_refine_hist.number_atoms_total               122 
_refine_hist.number_reflns_all                ? 
_refine_hist.number_reflns_obs                ? 
_refine_hist.number_reflns_R_free             ? 
_refine_hist.number_reflns_R_work             ? 
_refine_hist.R_factor_all                     ? 
_refine_hist.R_factor_obs                     ? 
_refine_hist.R_factor_R_free                  ? 
_refine_hist.R_factor_R_work                  ? 
_refine_hist.pdbx_number_residues_total       ? 
_refine_hist.pdbx_B_iso_mean_ligand           ? 
_refine_hist.pdbx_B_iso_mean_solvent          ? 
_refine_hist.pdbx_number_atoms_protein        79 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         40 
_refine_hist.pdbx_number_atoms_lipid          ? 
_refine_hist.pdbx_number_atoms_carb           ? 
_refine_hist.pdbx_pseudo_atom_details         ? 
# 
loop_
_refine_ls_restr.pdbx_refine_id 
_refine_ls_restr.criterion 
_refine_ls_restr.dev_ideal 
_refine_ls_restr.dev_ideal_target 
_refine_ls_restr.number 
_refine_ls_restr.rejects 
_refine_ls_restr.type 
_refine_ls_restr.weight 
_refine_ls_restr.pdbx_restraint_function 
'X-RAY DIFFRACTION' ? 0.016  0.013  114 ? r_bond_refined_d             ? ? 
'X-RAY DIFFRACTION' ? 0.033  0.017  92  ? r_bond_other_d               ? ? 
'X-RAY DIFFRACTION' ? 1.983  1.609  164 ? r_angle_refined_deg          ? ? 
'X-RAY DIFFRACTION' ? 2.176  1.631  209 ? r_angle_other_deg            ? ? 
'X-RAY DIFFRACTION' ? 3.851  5.000  10  ? r_dihedral_angle_1_deg       ? ? 
'X-RAY DIFFRACTION' ? 9.802  20.000 1   ? r_dihedral_angle_2_deg       ? ? 
'X-RAY DIFFRACTION' ? 5.635  15.000 4   ? r_dihedral_angle_3_deg       ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?   ? r_dihedral_angle_4_deg       ? ? 
'X-RAY DIFFRACTION' ? 0.088  0.200  8   ? r_chiral_restr               ? ? 
'X-RAY DIFFRACTION' ? 0.013  0.020  93  ? r_gen_planes_refined         ? ? 
'X-RAY DIFFRACTION' ? 0.034  0.020  15  ? r_gen_planes_other           ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?   ? r_nbd_refined                ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?   ? r_nbd_other                  ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?   ? r_nbtor_refined              ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?   ? r_nbtor_other                ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?   ? r_xyhbond_nbd_refined        ? ? 
'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' ? 0.911  0.579  46  ? r_mcbond_it                  ? ? 
'X-RAY DIFFRACTION' ? 0.914  0.578  46  ? r_mcbond_other               ? ? 
'X-RAY DIFFRACTION' ? 0.924  0.870  54  ? r_mcangle_it                 ? ? 
'X-RAY DIFFRACTION' ? 0.919  0.874  55  ? r_mcangle_other              ? ? 
'X-RAY DIFFRACTION' ? 2.667  0.987  68  ? r_scbond_it                  ? ? 
'X-RAY DIFFRACTION' ? 2.707  0.984  66  ? r_scbond_other               ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?   ? r_scangle_it                 ? ? 
'X-RAY DIFFRACTION' ? 3.294  1.483  108 ? r_scangle_other              ? ? 
'X-RAY DIFFRACTION' ? 1.673  10.768 97  ? r_long_range_B_refined       ? ? 
'X-RAY DIFFRACTION' ? 1.164  9.023  83  ? r_long_range_B_other         ? ? 
'X-RAY DIFFRACTION' ? 14.828 3.000  206 ? r_rigid_bond_restr           ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?   ? r_sphericity_free            ? ? 
'X-RAY DIFFRACTION' ? ?      ?      ?   ? r_sphericity_bonded          ? ? 
# 
_refine_ls_shell.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_ls_shell.d_res_high                       1.101 
_refine_ls_shell.d_res_low                        1.230 
_refine_ls_shell.number_reflns_all                ? 
_refine_ls_shell.number_reflns_obs                ? 
_refine_ls_shell.number_reflns_R_free             83 
_refine_ls_shell.number_reflns_R_work             748 
_refine_ls_shell.percent_reflns_obs               83.52 
_refine_ls_shell.percent_reflns_R_free            ? 
_refine_ls_shell.R_factor_all                     ? 
_refine_ls_shell.R_factor_obs                     ? 
_refine_ls_shell.R_factor_R_free_error            ? 
_refine_ls_shell.R_factor_R_work                  0.203 
_refine_ls_shell.redundancy_reflns_all            ? 
_refine_ls_shell.redundancy_reflns_obs            ? 
_refine_ls_shell.wR_factor_all                    ? 
_refine_ls_shell.wR_factor_obs                    ? 
_refine_ls_shell.wR_factor_R_free                 ? 
_refine_ls_shell.wR_factor_R_work                 ? 
_refine_ls_shell.pdbx_R_complete                  ? 
_refine_ls_shell.pdbx_total_number_of_bins_used   5 
_refine_ls_shell.pdbx_phase_error                 ? 
_refine_ls_shell.pdbx_fsc_work                    ? 
_refine_ls_shell.pdbx_fsc_free                    ? 
_refine_ls_shell.R_factor_R_free                  0.174 
# 
_struct.entry_id                     9N35 
_struct.title                        'Mixture of L-peptide FVGGVV and D-peptide mvggvv forms rippled sheets' 
_struct.pdbx_model_details           ? 
_struct.pdbx_formula_weight          ? 
_struct.pdbx_formula_weight_method   ? 
_struct.pdbx_model_type_details      ? 
_struct.pdbx_CASP_flag               N 
# 
_struct_keywords.entry_id        9N35 
_struct_keywords.text            'rippled sheet, mixed chirality, PROTEIN FIBRIL' 
_struct_keywords.pdbx_keywords   'PROTEIN FIBRIL' 
# 
loop_
_struct_asym.id 
_struct_asym.pdbx_blank_PDB_chainid_flag 
_struct_asym.pdbx_modified 
_struct_asym.entity_id 
_struct_asym.details 
A N N 1 ? 
B N N 2 ? 
C N N 3 ? 
D N N 3 ? 
E N N 3 ? 
F N N 3 ? 
G N N 4 ? 
H N N 4 ? 
# 
loop_
_struct_ref.id 
_struct_ref.db_name 
_struct_ref.db_code 
_struct_ref.pdbx_db_accession 
_struct_ref.pdbx_db_isoform 
_struct_ref.entity_id 
_struct_ref.pdbx_seq_one_letter_code 
_struct_ref.pdbx_align_begin 
1 PDB 9N35 9N35 ? 1 ? 1 
2 PDB 9N35 9N35 ? 2 ? 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 9N35 A 1 ? 6 ? 9N35 35 ? 40 ? 35 40 
2 2 9N35 B 1 ? 6 ? 9N35 35 ? 40 ? 35 40 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_and_software_defined_assembly 
_pdbx_struct_assembly.method_details       PISA 
_pdbx_struct_assembly.oligomeric_details   dimeric 
_pdbx_struct_assembly.oligomeric_count     2 
# 
loop_
_pdbx_struct_assembly_prop.biol_id 
_pdbx_struct_assembly_prop.type 
_pdbx_struct_assembly_prop.value 
_pdbx_struct_assembly_prop.details 
1 'ABSA (A^2)' 470  ? 
1 MORE         -2   ? 
1 'SSA (A^2)'  1770 ? 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1 
_pdbx_struct_assembly_gen.asym_id_list      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                ? 
# 
_pdbx_struct_oper_list.id                   1 
_pdbx_struct_oper_list.type                 'identity operation' 
_pdbx_struct_oper_list.name                 1_555 
_pdbx_struct_oper_list.symmetry_operation   x,y,z 
_pdbx_struct_oper_list.matrix[1][1]         1.0000000000 
_pdbx_struct_oper_list.matrix[1][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[1][3]         0.0000000000 
_pdbx_struct_oper_list.vector[1]            0.0000000000 
_pdbx_struct_oper_list.matrix[2][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[2][2]         1.0000000000 
_pdbx_struct_oper_list.matrix[2][3]         0.0000000000 
_pdbx_struct_oper_list.vector[2]            0.0000000000 
_pdbx_struct_oper_list.matrix[3][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][3]         1.0000000000 
_pdbx_struct_oper_list.vector[3]            0.0000000000 
# 
loop_
_struct_conn.id 
_struct_conn.conn_type_id 
_struct_conn.pdbx_leaving_atom_flag 
_struct_conn.pdbx_PDB_id 
_struct_conn.ptnr1_label_asym_id 
_struct_conn.ptnr1_label_comp_id 
_struct_conn.ptnr1_label_seq_id 
_struct_conn.ptnr1_label_atom_id 
_struct_conn.pdbx_ptnr1_label_alt_id 
_struct_conn.pdbx_ptnr1_PDB_ins_code 
_struct_conn.pdbx_ptnr1_standard_comp_id 
_struct_conn.ptnr1_symmetry 
_struct_conn.ptnr2_label_asym_id 
_struct_conn.ptnr2_label_comp_id 
_struct_conn.ptnr2_label_seq_id 
_struct_conn.ptnr2_label_atom_id 
_struct_conn.pdbx_ptnr2_label_alt_id 
_struct_conn.pdbx_ptnr2_PDB_ins_code 
_struct_conn.ptnr1_auth_asym_id 
_struct_conn.ptnr1_auth_comp_id 
_struct_conn.ptnr1_auth_seq_id 
_struct_conn.ptnr2_auth_asym_id 
_struct_conn.ptnr2_auth_comp_id 
_struct_conn.ptnr2_auth_seq_id 
_struct_conn.ptnr2_symmetry 
_struct_conn.pdbx_ptnr3_label_atom_id 
_struct_conn.pdbx_ptnr3_label_seq_id 
_struct_conn.pdbx_ptnr3_label_comp_id 
_struct_conn.pdbx_ptnr3_label_asym_id 
_struct_conn.pdbx_ptnr3_label_alt_id 
_struct_conn.pdbx_ptnr3_PDB_ins_code 
_struct_conn.details 
_struct_conn.pdbx_dist_value 
_struct_conn.pdbx_value_order 
_struct_conn.pdbx_role 
covale1 covale both ? B MED 1 C ? ? ? 1_555 B DVA 2 N ? ? B MED 35 B DVA 36 1_555 ? ? ? ? ? ? ? 1.313 ? ? 
covale2 covale both ? B DVA 2 C ? ? ? 1_555 B GLY 3 N ? ? B DVA 36 B GLY 37 1_555 ? ? ? ? ? ? ? 1.314 ? ? 
covale3 covale both ? B GLY 4 C ? ? ? 1_555 B DVA 5 N ? ? B GLY 38 B DVA 39 1_555 ? ? ? ? ? ? ? 1.325 ? ? 
covale4 covale both ? B DVA 5 C ? ? ? 1_555 B DVA 6 N ? ? B DVA 39 B DVA 40 1_555 ? ? ? ? ? ? ? 1.316 ? ? 
# 
_struct_conn_type.id          covale 
_struct_conn_type.criteria    ? 
_struct_conn_type.reference   ? 
# 
_pdbx_entry_details.entry_id                   9N35 
_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     Y 
_pdbx_entry_details.has_protein_modification   N 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_ordinal 
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  
HOH O    O N N 42  
HOH H1   H N N 43  
HOH H2   H N N 44  
MED N    N N N 45  
MED CA   C N R 46  
MED C    C N N 47  
MED O    O N N 48  
MED CB   C N N 49  
MED CG   C N N 50  
MED SD   S N N 51  
MED CE   C N N 52  
MED OXT  O N N 53  
MED H    H N N 54  
MED H2   H N N 55  
MED HA   H N N 56  
MED HB2  H N N 57  
MED HB3  H N N 58  
MED HG2  H N N 59  
MED HG3  H N N 60  
MED HE1  H N N 61  
MED HE2  H N N 62  
MED HE3  H N N 63  
MED HXT  H N N 64  
PHE N    N N N 65  
PHE CA   C N S 66  
PHE C    C N N 67  
PHE O    O N N 68  
PHE CB   C N N 69  
PHE CG   C Y N 70  
PHE CD1  C Y N 71  
PHE CD2  C Y N 72  
PHE CE1  C Y N 73  
PHE CE2  C Y N 74  
PHE CZ   C Y N 75  
PHE OXT  O N N 76  
PHE H    H N N 77  
PHE H2   H N N 78  
PHE HA   H N N 79  
PHE HB2  H N N 80  
PHE HB3  H N N 81  
PHE HD1  H N N 82  
PHE HD2  H N N 83  
PHE HE1  H N N 84  
PHE HE2  H N N 85  
PHE HZ   H N N 86  
PHE HXT  H N N 87  
VAL N    N N N 88  
VAL CA   C N S 89  
VAL C    C N N 90  
VAL O    O N N 91  
VAL CB   C N N 92  
VAL CG1  C N N 93  
VAL CG2  C N N 94  
VAL OXT  O N N 95  
VAL H    H N N 96  
VAL H2   H N N 97  
VAL HA   H N N 98  
VAL HB   H N N 99  
VAL HG11 H N N 100 
VAL HG12 H N N 101 
VAL HG13 H N N 102 
VAL HG21 H N N 103 
VAL HG22 H N N 104 
VAL HG23 H N N 105 
VAL HXT  H N N 106 
# 
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  
HOH O   H1   sing N N 39  
HOH O   H2   sing N N 40  
MED N   CA   sing N N 41  
MED N   H    sing N N 42  
MED N   H2   sing N N 43  
MED CA  C    sing N N 44  
MED CA  CB   sing N N 45  
MED CA  HA   sing N N 46  
MED C   O    doub N N 47  
MED C   OXT  sing N N 48  
MED CB  CG   sing N N 49  
MED CB  HB2  sing N N 50  
MED CB  HB3  sing N N 51  
MED CG  SD   sing N N 52  
MED CG  HG2  sing N N 53  
MED CG  HG3  sing N N 54  
MED SD  CE   sing N N 55  
MED CE  HE1  sing N N 56  
MED CE  HE2  sing N N 57  
MED CE  HE3  sing N N 58  
MED OXT HXT  sing N N 59  
PHE N   CA   sing N N 60  
PHE N   H    sing N N 61  
PHE N   H2   sing N N 62  
PHE CA  C    sing N N 63  
PHE CA  CB   sing N N 64  
PHE CA  HA   sing N N 65  
PHE C   O    doub N N 66  
PHE C   OXT  sing N N 67  
PHE CB  CG   sing N N 68  
PHE CB  HB2  sing N N 69  
PHE CB  HB3  sing N N 70  
PHE CG  CD1  doub Y N 71  
PHE CG  CD2  sing Y N 72  
PHE CD1 CE1  sing Y N 73  
PHE CD1 HD1  sing N N 74  
PHE CD2 CE2  doub Y N 75  
PHE CD2 HD2  sing N N 76  
PHE CE1 CZ   doub Y N 77  
PHE CE1 HE1  sing N N 78  
PHE CE2 CZ   sing Y N 79  
PHE CE2 HE2  sing N N 80  
PHE CZ  HZ   sing N N 81  
PHE OXT HXT  sing N N 82  
VAL N   CA   sing N N 83  
VAL N   H    sing N N 84  
VAL N   H2   sing N N 85  
VAL CA  C    sing N N 86  
VAL CA  CB   sing N N 87  
VAL CA  HA   sing N N 88  
VAL C   O    doub N N 89  
VAL C   OXT  sing N N 90  
VAL CB  CG1  sing N N 91  
VAL CB  CG2  sing N N 92  
VAL CB  HB   sing N N 93  
VAL CG1 HG11 sing N N 94  
VAL CG1 HG12 sing N N 95  
VAL CG1 HG13 sing N N 96  
VAL CG2 HG21 sing N N 97  
VAL CG2 HG22 sing N N 98  
VAL CG2 HG23 sing N N 99  
VAL OXT HXT  sing N N 100 
# 
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' 'R01 AG070895' 1 
'National Institutes of Health/National Institute on Aging (NIH/NIA)' 'United States' 'R01 AG048120' 2 
'National Institutes of Health/National Institute on Aging (NIH/NIA)' 'United States' 'R01 AG074954' 3 
# 
_atom_sites.entry_id                    9N35 
_atom_sites.Cartn_transf_matrix[1][1]   ? 
_atom_sites.Cartn_transf_matrix[1][2]   ? 
_atom_sites.Cartn_transf_matrix[1][3]   ? 
_atom_sites.Cartn_transf_matrix[2][1]   ? 
_atom_sites.Cartn_transf_matrix[2][2]   ? 
_atom_sites.Cartn_transf_matrix[2][3]   ? 
_atom_sites.Cartn_transf_matrix[3][1]   ? 
_atom_sites.Cartn_transf_matrix[3][2]   ? 
_atom_sites.Cartn_transf_matrix[3][3]   ? 
_atom_sites.Cartn_transf_vector[1]      ? 
_atom_sites.Cartn_transf_vector[2]      ? 
_atom_sites.Cartn_transf_vector[3]      ? 
_atom_sites.Cartn_transform_axes        ? 
_atom_sites.fract_transf_matrix[1][1]   0.047801 
_atom_sites.fract_transf_matrix[1][2]   0.003843 
_atom_sites.fract_transf_matrix[1][3]   0.001139 
_atom_sites.fract_transf_matrix[2][1]   -0.000000 
_atom_sites.fract_transf_matrix[2][2]   0.087237 
_atom_sites.fract_transf_matrix[2][3]   0.011181 
_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]   0.107377 
_atom_sites.fract_transf_vector[1]      0.00000 
_atom_sites.fract_transf_vector[2]      0.00000 
_atom_sites.fract_transf_vector[3]      0.00000 
_atom_sites.solution_primary            ? 
_atom_sites.solution_secondary          ? 
_atom_sites.solution_hydrogens          ? 
_atom_sites.special_details             ? 
# 
loop_
_atom_type.symbol 
_atom_type.pdbx_scat_Z 
_atom_type.pdbx_N_electrons 
_atom_type.scat_Cromer_Mann_a1 
_atom_type.scat_Cromer_Mann_b1 
_atom_type.scat_Cromer_Mann_a2 
_atom_type.scat_Cromer_Mann_b2 
_atom_type.scat_Cromer_Mann_a3 
_atom_type.scat_Cromer_Mann_b3 
_atom_type.scat_Cromer_Mann_a4 
_atom_type.scat_Cromer_Mann_b4 
_atom_type.scat_Cromer_Mann_c 
C 6  6  2.310  20.844 1.020 10.208 1.589 0.569  0.865 51.651 0.216   
F 9  9  3.539  10.282 2.641 4.294  1.517 0.262  1.024 26.148 0.304   
H 1  1  0.493  10.511 0.323 26.126 0.140 3.142  0.041 57.800 0.003   
N 7  7  12.222 0.006  3.135 9.893  2.014 28.997 1.167 0.583  -11.538 
O 8  8  3.049  13.277 2.287 5.701  1.546 0.324  0.867 32.909 0.251   
S 16 16 6.905  1.468  5.203 22.215 1.438 0.254  1.586 56.172 1.050   
# 
loop_
_atom_site.group_PDB 
_atom_site.id 
_atom_site.type_symbol 
_atom_site.label_atom_id 
_atom_site.label_alt_id 
_atom_site.label_comp_id 
_atom_site.label_asym_id 
_atom_site.label_entity_id 
_atom_site.label_seq_id 
_atom_site.pdbx_PDB_ins_code 
_atom_site.Cartn_x 
_atom_site.Cartn_y 
_atom_site.Cartn_z 
_atom_site.occupancy 
_atom_site.B_iso_or_equiv 
_atom_site.pdbx_formal_charge 
_atom_site.auth_seq_id 
_atom_site.auth_comp_id 
_atom_site.auth_asym_id 
_atom_site.auth_atom_id 
_atom_site.pdbx_PDB_model_num 
_atom_site.calc_flag 
ATOM   1   N N    . PHE A 1 1 ? 0.529  6.175  1.594  1.00 6.41  ? 35  PHE A N    1 ? 
ATOM   2   C CA   . PHE A 1 1 ? 1.698  5.306  1.968  1.00 6.03  ? 35  PHE A CA   1 ? 
ATOM   3   C C    . PHE A 1 1 ? 2.954  6.073  1.588  1.00 4.76  ? 35  PHE A C    1 ? 
ATOM   4   O O    . PHE A 1 1 ? 3.203  6.356  0.413  1.00 6.59  ? 35  PHE A O    1 ? 
ATOM   5   C CB   . PHE A 1 1 ? 1.620  3.985  1.242  1.00 6.32  ? 35  PHE A CB   1 ? 
ATOM   6   C CG   . PHE A 1 1 ? 2.750  3.029  1.542  1.00 6.25  ? 35  PHE A CG   1 ? 
ATOM   7   C CD1  . PHE A 1 1 ? 3.994  3.144  0.934  1.00 6.85  ? 35  PHE A CD1  1 ? 
ATOM   8   C CD2  . PHE A 1 1 ? 2.573  2.051  2.486  1.00 6.84  ? 35  PHE A CD2  1 ? 
ATOM   9   C CE1  . PHE A 1 1 ? 5.004  2.247  1.229  1.00 8.39  ? 35  PHE A CE1  1 ? 
ATOM   10  C CE2  . PHE A 1 1 ? 3.579  1.139  2.740  1.00 8.28  ? 35  PHE A CE2  1 ? 
ATOM   11  C CZ   . PHE A 1 1 ? 4.813  1.282  2.174  1.00 8.93  ? 35  PHE A CZ   1 ? 
ATOM   12  H H1   . PHE A 1 1 ? 0.009  5.739  0.987  1.00 6.41  ? 35  PHE A H1   1 ? 
ATOM   13  H H2   . PHE A 1 1 ? 0.849  6.995  1.211  1.00 6.41  ? 35  PHE A H2   1 ? 
ATOM   14  H H3   . PHE A 1 1 ? 0.011  6.369  2.378  1.00 6.41  ? 35  PHE A H3   1 ? 
ATOM   15  H HA   . PHE A 1 1 ? 1.666  5.135  2.944  1.00 6.03  ? 35  PHE A HA   1 ? 
ATOM   16  H HB2  . PHE A 1 1 ? 0.785  3.540  1.498  1.00 6.32  ? 35  PHE A HB2  1 ? 
ATOM   17  H HB3  . PHE A 1 1 ? 1.634  4.160  0.278  1.00 6.32  ? 35  PHE A HB3  1 ? 
ATOM   18  H HD1  . PHE A 1 1 ? 4.147  3.838  0.313  1.00 6.85  ? 35  PHE A HD1  1 ? 
ATOM   19  H HD2  . PHE A 1 1 ? 1.761  1.999  2.965  1.00 6.84  ? 35  PHE A HD2  1 ? 
ATOM   20  H HE1  . PHE A 1 1 ? 5.846  2.334  0.810  1.00 8.39  ? 35  PHE A HE1  1 ? 
ATOM   21  H HE2  . PHE A 1 1 ? 3.407  0.412  3.311  1.00 8.28  ? 35  PHE A HE2  1 ? 
ATOM   22  H HZ   . PHE A 1 1 ? 5.506  0.672  2.372  1.00 8.93  ? 35  PHE A HZ   1 ? 
ATOM   23  N N    . VAL A 1 2 ? 3.767  6.436  2.546  1.00 5.03  ? 36  VAL A N    1 ? 
ATOM   24  C CA   . VAL A 1 2 ? 5.035  7.133  2.257  1.00 5.40  ? 36  VAL A CA   1 ? 
ATOM   25  C C    . VAL A 1 2 ? 6.176  6.118  2.313  1.00 5.27  ? 36  VAL A C    1 ? 
ATOM   26  O O    . VAL A 1 2 ? 6.436  5.531  3.347  1.00 5.15  ? 36  VAL A O    1 ? 
ATOM   27  C CB   . VAL A 1 2 ? 5.286  8.282  3.235  1.00 5.95  ? 36  VAL A CB   1 ? 
ATOM   28  C CG1  . VAL A 1 2 ? 6.543  9.046  2.877  1.00 6.57  ? 36  VAL A CG1  1 ? 
ATOM   29  C CG2  . VAL A 1 2 ? 4.097  9.198  3.244  1.00 8.43  ? 36  VAL A CG2  1 ? 
ATOM   30  H H    . VAL A 1 2 ? 3.523  6.235  3.505  1.00 5.03  ? 36  VAL A H    1 ? 
ATOM   31  H HA   . VAL A 1 2 ? 4.988  7.497  1.355  1.00 5.40  ? 36  VAL A HA   1 ? 
ATOM   32  H HB   . VAL A 1 2 ? 5.386  7.885  4.135  1.00 5.95  ? 36  VAL A HB   1 ? 
ATOM   33  H HG11 . VAL A 1 2 ? 7.307  8.445  2.904  1.00 6.57  ? 36  VAL A HG11 1 ? 
ATOM   34  H HG12 . VAL A 1 2 ? 6.676  9.769  3.514  1.00 6.57  ? 36  VAL A HG12 1 ? 
ATOM   35  H HG13 . VAL A 1 2 ? 6.454  9.416  1.982  1.00 6.57  ? 36  VAL A HG13 1 ? 
ATOM   36  H HG21 . VAL A 1 2 ? 3.956  9.557  2.351  1.00 8.43  ? 36  VAL A HG21 1 ? 
ATOM   37  H HG22 . VAL A 1 2 ? 4.254  9.929  3.866  1.00 8.43  ? 36  VAL A HG22 1 ? 
ATOM   38  H HG23 . VAL A 1 2 ? 3.307  8.702  3.521  1.00 8.43  ? 36  VAL A HG23 1 ? 
ATOM   39  N N    . GLY A 1 3 ? 6.874  5.973  1.195  1.00 4.26  ? 37  GLY A N    1 ? 
ATOM   40  C CA   . GLY A 1 3 ? 7.941  4.994  1.127  1.00 4.82  ? 37  GLY A CA   1 ? 
ATOM   41  C C    . GLY A 1 3 ? 9.109  5.360  2.014  1.00 5.56  ? 37  GLY A C    1 ? 
ATOM   42  O O    . GLY A 1 3 ? 9.462  6.541  2.129  1.00 6.44  ? 37  GLY A O    1 ? 
ATOM   43  H H    . GLY A 1 3 ? 6.672  6.539  0.383  1.00 4.26  ? 37  GLY A H    1 ? 
ATOM   44  H HA2  . GLY A 1 3 ? 7.588  4.111  1.402  1.00 4.82  ? 37  GLY A HA2  1 ? 
ATOM   45  H HA3  . GLY A 1 3 ? 8.254  4.922  0.191  1.00 4.82  ? 37  GLY A HA3  1 ? 
ATOM   46  N N    . GLY A 1 4 ? 9.796  4.335  2.501  1.00 4.84  ? 38  GLY A N    1 ? 
ATOM   47  C CA   . GLY A 1 4 ? 11.033 4.579  3.256  1.00 5.84  ? 38  GLY A CA   1 ? 
ATOM   48  C C    . GLY A 1 4 ? 12.187 4.914  2.340  1.00 5.19  ? 38  GLY A C    1 ? 
ATOM   49  O O    . GLY A 1 4 ? 12.112 4.828  1.081  1.00 6.15  ? 38  GLY A O    1 ? 
ATOM   50  H H    . GLY A 1 4 ? 9.483  3.385  2.362  1.00 4.84  ? 38  GLY A H    1 ? 
ATOM   51  H HA2  . GLY A 1 4 ? 10.885 5.327  3.887  1.00 5.84  ? 38  GLY A HA2  1 ? 
ATOM   52  H HA3  . GLY A 1 4 ? 11.254 3.771  3.784  1.00 5.84  ? 38  GLY A HA3  1 ? 
ATOM   53  N N    . VAL A 1 5 ? 13.259 5.405  2.945  1.00 5.64  ? 39  VAL A N    1 ? 
ATOM   54  C CA   . VAL A 1 5 ? 14.520 5.763  2.267  1.00 5.72  ? 39  VAL A CA   1 ? 
ATOM   55  C C    . VAL A 1 5 ? 15.665 4.963  2.899  1.00 6.09  ? 39  VAL A C    1 ? 
ATOM   56  O O    . VAL A 1 5 ? 15.749 4.867  4.146  1.00 7.22  ? 39  VAL A O    1 ? 
ATOM   57  C CB   . VAL A 1 5 ? 14.819 7.264  2.257  1.00 6.53  ? 39  VAL A CB   1 ? 
ATOM   58  C CG1  . VAL A 1 5 ? 13.832 7.975  1.350  1.00 7.65  ? 39  VAL A CG1  1 ? 
ATOM   59  C CG2  . VAL A 1 5 ? 14.793 7.838  3.646  1.00 7.24  ? 39  VAL A CG2  1 ? 
ATOM   60  H H    . VAL A 1 5 ? 13.183 5.535  3.944  1.00 5.64  ? 39  VAL A H    1 ? 
ATOM   61  H HA   . VAL A 1 5 ? 14.447 5.511  1.329  1.00 5.72  ? 39  VAL A HA   1 ? 
ATOM   62  H HB   . VAL A 1 5 ? 15.735 7.378  1.901  1.00 6.53  ? 39  VAL A HB   1 ? 
ATOM   63  H HG11 . VAL A 1 5 ? 13.911 7.624  0.446  1.00 7.65  ? 39  VAL A HG11 1 ? 
ATOM   64  H HG12 . VAL A 1 5 ? 14.024 8.929  1.346  1.00 7.65  ? 39  VAL A HG12 1 ? 
ATOM   65  H HG13 . VAL A 1 5 ? 12.928 7.829  1.676  1.00 7.65  ? 39  VAL A HG13 1 ? 
ATOM   66  H HG21 . VAL A 1 5 ? 13.912 7.701  4.037  1.00 7.24  ? 39  VAL A HG21 1 ? 
ATOM   67  H HG22 . VAL A 1 5 ? 14.986 8.791  3.608  1.00 7.24  ? 39  VAL A HG22 1 ? 
ATOM   68  H HG23 . VAL A 1 5 ? 15.462 7.394  4.194  1.00 7.24  ? 39  VAL A HG23 1 ? 
ATOM   69  N N    . VAL A 1 6 ? 16.444 4.299  2.056  1.00 5.80  ? 40  VAL A N    1 ? 
ATOM   70  C CA   . VAL A 1 6 ? 17.557 3.424  2.464  1.00 6.13  ? 40  VAL A CA   1 ? 
ATOM   71  C C    . VAL A 1 6 ? 18.845 4.217  2.381  1.00 6.32  ? 40  VAL A C    1 ? 
ATOM   72  O O    . VAL A 1 6 ? 19.106 4.865  1.335  1.00 6.60  ? 40  VAL A O    1 ? 
ATOM   73  C CB   . VAL A 1 6 ? 17.595 2.216  1.523  1.00 8.78  ? 40  VAL A CB   1 ? 
ATOM   74  C CG1  . VAL A 1 6 ? 18.835 1.359  1.685  1.00 11.89 ? 40  VAL A CG1  1 ? 
ATOM   75  C CG2  . VAL A 1 6 ? 16.364 1.359  1.751  1.00 11.15 ? 40  VAL A CG2  1 ? 
ATOM   76  O OXT  . VAL A 1 6 ? 19.699 4.143  3.289  1.00 8.35  ? 40  VAL A OXT  1 ? 
ATOM   77  H H    . VAL A 1 6 ? 16.244 4.415  1.073  1.00 5.80  ? 40  VAL A H    1 ? 
ATOM   78  H HA   . VAL A 1 6 ? 17.414 3.157  3.390  1.00 6.13  ? 40  VAL A HA   1 ? 
ATOM   79  H HB   . VAL A 1 6 ? 17.571 2.564  0.598  1.00 8.78  ? 40  VAL A HB   1 ? 
ATOM   80  H HG11 . VAL A 1 6 ? 19.626 1.895  1.502  1.00 11.89 ? 40  VAL A HG11 1 ? 
ATOM   81  H HG12 . VAL A 1 6 ? 18.798 0.612  1.062  1.00 11.89 ? 40  VAL A HG12 1 ? 
ATOM   82  H HG13 . VAL A 1 6 ? 18.878 1.019  2.596  1.00 11.89 ? 40  VAL A HG13 1 ? 
ATOM   83  H HG21 . VAL A 1 6 ? 16.349 1.051  2.674  1.00 11.15 ? 40  VAL A HG21 1 ? 
ATOM   84  H HG22 . VAL A 1 6 ? 16.387 0.592  1.153  1.00 11.15 ? 40  VAL A HG22 1 ? 
ATOM   85  H HG23 . VAL A 1 6 ? 15.565 1.884  1.572  1.00 11.15 ? 40  VAL A HG23 1 ? 
HETATM 86  N N    . MED B 2 1 ? 18.580 4.383  7.871  1.00 6.92  ? 35  MED B N    1 ? 
HETATM 87  C CA   . MED B 2 1 ? 17.381 5.116  7.370  1.00 6.60  ? 35  MED B CA   1 ? 
HETATM 88  C C    . MED B 2 1 ? 16.138 4.284  7.637  1.00 5.85  ? 35  MED B C    1 ? 
HETATM 89  O O    . MED B 2 1 ? 16.023 3.729  8.734  1.00 7.28  ? 35  MED B O    1 ? 
HETATM 90  C CB   . MED B 2 1 ? 17.264 6.427  8.117  1.00 8.93  ? 35  MED B CB   1 ? 
HETATM 91  C CG   . MED B 2 1 ? 16.301 7.374  7.487  1.00 11.68 ? 35  MED B CG   1 ? 
HETATM 92  S SD   . MED B 2 1 ? 16.277 8.932  8.280  1.00 15.34 ? 35  MED B SD   1 ? 
HETATM 93  C CE   . MED B 2 1 ? 14.972 9.675  7.316  1.00 23.34 ? 35  MED B CE   1 ? 
HETATM 94  H H2   . MED B 2 1 ? 18.307 3.546  8.253  1.00 6.92  ? 35  MED B H2   1 ? 
HETATM 95  H H    . MED B 2 1 ? 19.153 4.229  7.179  1.00 6.92  ? 35  MED B H    1 ? 
HETATM 96  H H3   . MED B 2 1 ? 19.021 4.911  8.540  1.00 6.92  ? 35  MED B H3   1 ? 
HETATM 97  H HA   . MED B 2 1 ? 17.487 5.263  6.402  1.00 6.60  ? 35  MED B HA   1 ? 
HETATM 98  H HB2  . MED B 2 1 ? 18.145 6.857  8.136  1.00 8.93  ? 35  MED B HB2  1 ? 
HETATM 99  H HB3  . MED B 2 1 ? 16.956 6.242  9.029  1.00 8.93  ? 35  MED B HB3  1 ? 
HETATM 100 H HG2  . MED B 2 1 ? 15.400 6.988  7.520  1.00 11.68 ? 35  MED B HG2  1 ? 
HETATM 101 H HG3  . MED B 2 1 ? 16.542 7.501  6.545  1.00 11.68 ? 35  MED B HG3  1 ? 
HETATM 102 H HE1  . MED B 2 1 ? 14.816 10.576 7.627  1.00 23.34 ? 35  MED B HE1  1 ? 
HETATM 103 H HE2  . MED B 2 1 ? 14.169 9.158  7.414  1.00 23.34 ? 35  MED B HE2  1 ? 
HETATM 104 H HE3  . MED B 2 1 ? 15.230 9.695  6.391  1.00 23.34 ? 35  MED B HE3  1 ? 
HETATM 105 N N    . DVA B 2 2 ? 15.203 4.290  6.715  1.00 5.00  ? 36  DVA B N    1 ? 
HETATM 106 C CA   . DVA B 2 2 ? 13.908 3.618  6.904  1.00 5.40  ? 36  DVA B CA   1 ? 
HETATM 107 C CB   . DVA B 2 2 ? 13.705 2.542  5.838  1.00 7.12  ? 36  DVA B CB   1 ? 
HETATM 108 C CG1  . DVA B 2 2 ? 12.349 1.875  6.033  1.00 8.94  ? 36  DVA B CG1  1 ? 
HETATM 109 C CG2  . DVA B 2 2 ? 14.817 1.547  5.882  1.00 8.15  ? 36  DVA B CG2  1 ? 
HETATM 110 C C    . DVA B 2 2 ? 12.858 4.717  6.812  1.00 6.17  ? 36  DVA B C    1 ? 
HETATM 111 O O    . DVA B 2 2 ? 12.734 5.408  5.782  1.00 6.33  ? 36  DVA B O    1 ? 
HETATM 112 H H    . DVA B 2 2 ? 15.384 4.774  5.848  1.00 4.99  ? 36  DVA B H    1 ? 
HETATM 113 H HA   . DVA B 2 2 ? 13.896 3.220  7.793  1.00 5.40  ? 36  DVA B HA   1 ? 
HETATM 114 H HB   . DVA B 2 2 ? 13.709 2.996  4.959  1.00 7.12  ? 36  DVA B HB   1 ? 
HETATM 115 H HG11 . DVA B 2 2 ? 12.223 1.191  5.353  1.00 8.94  ? 36  DVA B HG11 1 ? 
HETATM 116 H HG12 . DVA B 2 2 ? 11.647 2.540  5.956  1.00 8.94  ? 36  DVA B HG12 1 ? 
HETATM 117 H HG13 . DVA B 2 2 ? 12.312 1.467  6.912  1.00 8.94  ? 36  DVA B HG13 1 ? 
HETATM 118 H HG21 . DVA B 2 2 ? 14.674 0.870  5.199  1.00 8.15  ? 36  DVA B HG21 1 ? 
HETATM 119 H HG22 . DVA B 2 2 ? 14.840 1.125  6.755  1.00 8.15  ? 36  DVA B HG22 1 ? 
HETATM 120 H HG23 . DVA B 2 2 ? 15.661 1.997  5.719  1.00 8.15  ? 36  DVA B HG23 1 ? 
ATOM   121 N N    . GLY B 2 3 ? 12.187 4.989  7.908  1.00 6.26  ? 37  GLY B N    1 ? 
ATOM   122 C CA   . GLY B 2 3 ? 11.190 6.063  7.874  1.00 6.10  ? 37  GLY B CA   1 ? 
ATOM   123 C C    . GLY B 2 3 ? 9.969  5.649  7.072  1.00 5.44  ? 37  GLY B C    1 ? 
ATOM   124 O O    . GLY B 2 3 ? 9.584  4.487  6.945  1.00 6.84  ? 37  GLY B O    1 ? 
ATOM   125 H H    . GLY B 2 3 ? 12.337 4.483  8.769  1.00 6.26  ? 37  GLY B H    1 ? 
ATOM   126 H HA2  . GLY B 2 3 ? 10.921 6.285  8.801  1.00 6.10  ? 37  GLY B HA2  1 ? 
ATOM   127 H HA3  . GLY B 2 3 ? 11.597 6.871  7.471  1.00 6.10  ? 37  GLY B HA3  1 ? 
ATOM   128 N N    . GLY B 2 4 ? 9.338  6.691  6.563  1.00 5.58  ? 38  GLY B N    1 ? 
ATOM   129 C CA   . GLY B 2 4 ? 8.054  6.550  5.878  1.00 6.82  ? 38  GLY B CA   1 ? 
ATOM   130 C C    . GLY B 2 4 ? 6.931  6.167  6.786  1.00 5.07  ? 38  GLY B C    1 ? 
ATOM   131 O O    . GLY B 2 4 ? 7.035  6.274  8.012  1.00 4.86  ? 38  GLY B O    1 ? 
ATOM   132 H H    . GLY B 2 4 ? 9.752  7.608  6.649  1.00 5.58  ? 38  GLY B H    1 ? 
ATOM   133 H HA2  . GLY B 2 4 ? 7.826  7.409  5.441  1.00 6.83  ? 38  GLY B HA2  1 ? 
ATOM   134 H HA3  . GLY B 2 4 ? 8.138  5.859  5.174  1.00 6.83  ? 38  GLY B HA3  1 ? 
HETATM 135 N N    . DVA B 2 5 ? 5.833  5.748  6.174  1.00 4.28  ? 39  DVA B N    1 ? 
HETATM 136 C CA   . DVA B 2 5 ? 4.619  5.291  6.866  1.00 5.48  ? 39  DVA B CA   1 ? 
HETATM 137 C CB   . DVA B 2 5 ? 4.394  3.795  6.685  1.00 7.15  ? 39  DVA B CB   1 ? 
HETATM 138 C CG1  . DVA B 2 5 ? 5.553  3.030  7.264  1.00 7.21  ? 39  DVA B CG1  1 ? 
HETATM 139 C CG2  . DVA B 2 5 ? 4.115  3.393  5.260  1.00 7.59  ? 39  DVA B CG2  1 ? 
HETATM 140 C C    . DVA B 2 5 ? 3.432  6.147  6.392  1.00 5.56  ? 39  DVA B C    1 ? 
HETATM 141 O O    . DVA B 2 5 ? 3.341  6.488  5.210  1.00 7.36  ? 39  DVA B O    1 ? 
HETATM 142 H H    . DVA B 2 5 ? 5.853  5.751  5.164  1.00 4.28  ? 39  DVA B H    1 ? 
HETATM 143 H HA   . DVA B 2 5 ? 4.740  5.430  7.823  1.00 5.48  ? 39  DVA B HA   1 ? 
HETATM 144 H HB   . DVA B 2 5 ? 3.578  3.558  7.191  1.00 7.15  ? 39  DVA B HB   1 ? 
HETATM 145 H HG11 . DVA B 2 5 ? 5.404  2.076  7.146  1.00 7.21  ? 39  DVA B HG11 1 ? 
HETATM 146 H HG12 . DVA B 2 5 ? 5.633  3.230  8.210  1.00 7.21  ? 39  DVA B HG12 1 ? 
HETATM 147 H HG13 . DVA B 2 5 ? 6.370  3.288  6.810  1.00 7.21  ? 39  DVA B HG13 1 ? 
HETATM 148 H HG21 . DVA B 2 5 ? 3.982  2.431  5.214  1.00 7.59  ? 39  DVA B HG21 1 ? 
HETATM 149 H HG22 . DVA B 2 5 ? 4.867  3.642  4.700  1.00 7.59  ? 39  DVA B HG22 1 ? 
HETATM 150 H HG23 . DVA B 2 5 ? 3.316  3.845  4.947  1.00 7.59  ? 39  DVA B HG23 1 ? 
HETATM 151 N N    . DVA B 2 6 ? 2.593  6.513  7.337  1.00 7.11  ? 40  DVA B N    1 ? 
HETATM 152 C CA   . DVA B 2 6 ? 1.378  7.331  7.125  1.00 6.80  ? 40  DVA B CA   1 ? 
HETATM 153 C CB   . DVA B 2 6 ? 1.315  8.387  8.234  1.00 7.85  ? 40  DVA B CB   1 ? 
HETATM 154 C CG1  . DVA B 2 6 ? 0.098  9.256  8.147  1.00 8.63  ? 40  DVA B CG1  1 ? 
HETATM 155 C CG2  . DVA B 2 6 ? 2.568  9.243  8.200  1.00 8.61  ? 40  DVA B CG2  1 ? 
HETATM 156 C C    . DVA B 2 6 ? 0.129  6.463  7.192  1.00 7.68  ? 40  DVA B C    1 ? 
HETATM 157 O O    . DVA B 2 6 ? -0.056 5.816  8.246  1.00 7.52  ? 40  DVA B O    1 ? 
HETATM 158 O OXT  . DVA B 2 6 ? -0.662 6.491  6.238  1.00 8.62  ? 40  DVA B OXT  1 ? 
HETATM 159 H H    . DVA B 2 6 ? 2.818  6.198  8.270  1.00 7.11  ? 40  DVA B H    1 ? 
HETATM 160 H HA   . DVA B 2 6 ? 1.420  7.720  6.233  1.00 6.80  ? 40  DVA B HA   1 ? 
HETATM 161 H HB   . DVA B 2 6 ? 1.265  7.905  9.096  1.00 7.85  ? 40  DVA B HB   1 ? 
HETATM 162 H HG11 . DVA B 2 6 ? 0.109  9.906  8.872  1.00 8.63  ? 40  DVA B HG11 1 ? 
HETATM 163 H HG12 . DVA B 2 6 ? -0.698 8.707  8.219  1.00 8.63  ? 40  DVA B HG12 1 ? 
HETATM 164 H HG13 . DVA B 2 6 ? 0.093  9.722  7.296  1.00 8.63  ? 40  DVA B HG13 1 ? 
HETATM 165 H HG21 . DVA B 2 6 ? 2.524  9.912  8.905  1.00 8.61  ? 40  DVA B HG21 1 ? 
HETATM 166 H HG22 . DVA B 2 6 ? 2.635  9.685  7.339  1.00 8.61  ? 40  DVA B HG22 1 ? 
HETATM 167 H HG23 . DVA B 2 6 ? 3.347  8.682  8.336  1.00 8.61  ? 40  DVA B HG23 1 ? 
HETATM 168 F F7   . CFH C 3 . ? 11.710 -0.544 3.710  0.50 20.43 ? 101 CFH A F7   1 ? 
HETATM 169 C C1   . CFH C 3 . ? 12.278 0.024  2.642  0.50 11.67 ? 101 CFH A C1   1 ? 
HETATM 170 F F5   . CFH C 3 . ? 12.043 1.346  2.634  0.50 13.84 ? 101 CFH A F5   1 ? 
HETATM 171 F F6   . CFH C 3 . ? 13.594 -0.108 2.707  0.50 18.74 ? 101 CFH A F6   1 ? 
HETATM 172 C C2   . CFH C 3 . ? 11.761 -0.654 1.421  0.50 7.76  ? 101 CFH A C2   1 ? 
HETATM 173 O O4   . CFH C 3 . ? 10.365 -0.577 1.459  0.50 7.75  ? 101 CFH A O4   1 ? 
HETATM 174 C C3   . CFH C 3 . ? 12.365 0.010  0.211  0.50 20.48 ? 101 CFH A C3   1 ? 
HETATM 175 F F10  . CFH C 3 . ? 12.069 1.300  0.238  0.50 16.29 ? 101 CFH A F10  1 ? 
HETATM 176 F F8   . CFH C 3 . ? 11.942 -0.540 -0.929 0.50 17.67 ? 101 CFH A F8   1 ? 
HETATM 177 F F9   . CFH C 3 . ? 13.700 -0.025 0.181  0.50 16.35 ? 101 CFH A F9   1 ? 
HETATM 178 H H2   . CFH C 3 . ? 12.017 -1.599 1.453  0.50 7.76  ? 101 CFH A H2   1 ? 
HETATM 179 F F7   . CFH D 3 . ? 21.789 3.207  5.855  1.00 13.47 ? 102 CFH A F7   1 ? 
HETATM 180 C C1   . CFH D 3 . ? 21.180 2.108  6.290  1.00 9.92  ? 102 CFH A C1   1 ? 
HETATM 181 F F5   . CFH D 3 . ? 20.910 2.289  7.579  1.00 12.20 ? 102 CFH A F5   1 ? 
HETATM 182 F F6   . CFH D 3 . ? 22.043 1.102  6.252  1.00 13.20 ? 102 CFH A F6   1 ? 
HETATM 183 C C2   . CFH D 3 . ? 19.943 1.819  5.491  1.00 7.45  ? 102 CFH A C2   1 ? 
HETATM 184 O O4   . CFH D 3 . ? 19.152 2.974  5.463  1.00 7.09  ? 102 CFH A O4   1 ? 
HETATM 185 C C3   . CFH D 3 . ? 19.110 0.717  6.035  1.00 8.51  ? 102 CFH A C3   1 ? 
HETATM 186 F F10  . CFH D 3 . ? 19.832 -0.415 6.246  1.00 10.16 ? 102 CFH A F10  1 ? 
HETATM 187 F F8   . CFH D 3 . ? 18.551 1.017  7.189  1.00 11.72 ? 102 CFH A F8   1 ? 
HETATM 188 F F9   . CFH D 3 . ? 18.142 0.397  5.187  1.00 10.91 ? 102 CFH A F9   1 ? 
HETATM 189 H H2   . CFH D 3 . ? 20.207 1.566  4.582  1.00 7.45  ? 102 CFH A H2   1 ? 
HETATM 190 F F7   . CFH E 3 . ? -2.856 7.365  3.617  1.00 9.47  ? 101 CFH B F7   1 ? 
HETATM 191 C C1   . CFH E 3 . ? -2.176 8.407  3.158  1.00 7.76  ? 101 CFH B C1   1 ? 
HETATM 192 F F5   . CFH E 3 . ? -1.880 8.165  1.877  1.00 10.45 ? 101 CFH B F5   1 ? 
HETATM 193 F F6   . CFH E 3 . ? -3.027 9.461  3.189  1.00 10.24 ? 101 CFH B F6   1 ? 
HETATM 194 C C2   . CFH E 3 . ? -0.972 8.675  4.013  1.00 6.43  ? 101 CFH B C2   1 ? 
HETATM 195 O O4   . CFH E 3 . ? -0.195 7.536  4.028  1.00 5.92  ? 101 CFH B O4   1 ? 
HETATM 196 C C3   . CFH E 3 . ? -0.104 9.790  3.524  1.00 7.60  ? 101 CFH B C3   1 ? 
HETATM 197 F F10  . CFH E 3 . ? -0.797 10.908 3.313  1.00 10.24 ? 101 CFH B F10  1 ? 
HETATM 198 F F8   . CFH E 3 . ? 0.501  9.528  2.375  1.00 9.88  ? 101 CFH B F8   1 ? 
HETATM 199 F F9   . CFH E 3 . ? 0.846  10.112 4.398  1.00 9.49  ? 101 CFH B F9   1 ? 
HETATM 200 H H2   . CFH E 3 . ? -1.272 8.912  4.915  1.00 6.43  ? 101 CFH B H2   1 ? 
HETATM 201 F F7   . CFH F 3 . ? 8.869  1.835  5.603  1.00 15.40 ? 102 CFH B F7   1 ? 
HETATM 202 C C1   . CFH F 3 . ? 8.354  0.639  5.764  1.00 12.36 ? 102 CFH B C1   1 ? 
HETATM 203 F F5   . CFH F 3 . ? 9.054  -0.217 5.001  1.00 15.57 ? 102 CFH B F5   1 ? 
HETATM 204 F F6   . CFH F 3 . ? 7.128  0.684  5.283  1.00 15.59 ? 102 CFH B F6   1 ? 
HETATM 205 C C2   . CFH F 3 . ? 8.322  0.265  7.214  1.00 12.30 ? 102 CFH B C2   1 ? 
HETATM 206 O O4   . CFH F 3 . ? 9.636  0.126  7.647  1.00 13.93 ? 102 CFH B O4   1 ? 
HETATM 207 C C3   . CFH F 3 . ? 7.552  -0.981 7.460  1.00 13.21 ? 102 CFH B C3   1 ? 
HETATM 208 F F10  . CFH F 3 . ? 7.630  -1.364 8.705  1.00 19.69 ? 102 CFH B F10  1 ? 
HETATM 209 F F8   . CFH F 3 . ? 6.265  -0.818 7.254  1.00 18.89 ? 102 CFH B F8   1 ? 
HETATM 210 F F9   . CFH F 3 . ? 7.967  -1.978 6.691  1.00 17.44 ? 102 CFH B F9   1 ? 
HETATM 211 H H2   . CFH F 3 . ? 7.901  0.993  7.718  1.00 12.30 ? 102 CFH B H2   1 ? 
HETATM 212 O O    . HOH G 4 . ? 8.980  8.581  0.460  1.00 6.09  ? 201 HOH A O    1 ? 
HETATM 213 O O    . HOH G 4 . ? 8.650  1.601  2.160  1.00 11.28 ? 202 HOH A O    1 ? 
HETATM 214 O O    . HOH H 4 . ? 10.120 2.494  8.662  1.00 6.65  ? 201 HOH B O    1 ? 
# 
loop_
_atom_site_anisotrop.id 
_atom_site_anisotrop.type_symbol 
_atom_site_anisotrop.pdbx_label_atom_id 
_atom_site_anisotrop.pdbx_label_alt_id 
_atom_site_anisotrop.pdbx_label_comp_id 
_atom_site_anisotrop.pdbx_label_asym_id 
_atom_site_anisotrop.pdbx_label_seq_id 
_atom_site_anisotrop.pdbx_PDB_ins_code 
_atom_site_anisotrop.U[1][1] 
_atom_site_anisotrop.U[2][2] 
_atom_site_anisotrop.U[3][3] 
_atom_site_anisotrop.U[1][2] 
_atom_site_anisotrop.U[1][3] 
_atom_site_anisotrop.U[2][3] 
_atom_site_anisotrop.pdbx_auth_seq_id 
_atom_site_anisotrop.pdbx_auth_comp_id 
_atom_site_anisotrop.pdbx_auth_asym_id 
_atom_site_anisotrop.pdbx_auth_atom_id 
1   N N    . PHE A 1 ? 0.0787 0.0624 0.1024 0.0013  0.0136  0.0044  35  PHE A N    
2   C CA   . PHE A 1 ? 0.0775 0.0629 0.0886 0.0073  0.0160  -0.0016 35  PHE A CA   
3   C C    . PHE A 1 ? 0.0844 0.0182 0.0783 0.0181  0.0057  -0.0051 35  PHE A C    
4   O O    . PHE A 1 ? 0.0859 0.0832 0.0810 -0.0006 0.0102  0.0098  35  PHE A O    
5   C CB   . PHE A 1 ? 0.0803 0.0602 0.0996 -0.0097 0.0326  -0.0051 35  PHE A CB   
6   C CG   . PHE A 1 ? 0.0943 0.0335 0.1096 -0.0198 0.0060  -0.0249 35  PHE A CG   
7   C CD1  . PHE A 1 ? 0.0847 0.0338 0.1417 -0.0192 0.0092  -0.0035 35  PHE A CD1  
8   C CD2  . PHE A 1 ? 0.0800 0.0498 0.1302 -0.0272 0.0201  -0.0073 35  PHE A CD2  
9   C CE1  . PHE A 1 ? 0.1042 0.0602 0.1543 0.0212  0.0379  -0.0177 35  PHE A CE1  
10  C CE2  . PHE A 1 ? 0.1157 0.0434 0.1553 -0.0177 0.0059  -0.0027 35  PHE A CE2  
11  C CZ   . PHE A 1 ? 0.0945 0.1044 0.1404 0.0109  -0.0068 0.0013  35  PHE A CZ   
12  H H1   . PHE A 1 ? 0.0811 0.0811 0.0811 0.0000  0.0000  0.0000  35  PHE A H1   
13  H H2   . PHE A 1 ? 0.0811 0.0811 0.0811 0.0000  0.0000  0.0000  35  PHE A H2   
14  H H3   . PHE A 1 ? 0.0811 0.0811 0.0811 0.0000  0.0000  0.0000  35  PHE A H3   
15  H HA   . PHE A 1 ? 0.0763 0.0763 0.0763 0.0000  0.0000  0.0000  35  PHE A HA   
16  H HB2  . PHE A 1 ? 0.0800 0.0800 0.0800 0.0000  0.0000  0.0000  35  PHE A HB2  
17  H HB3  . PHE A 1 ? 0.0800 0.0800 0.0800 0.0000  0.0000  0.0000  35  PHE A HB3  
18  H HD1  . PHE A 1 ? 0.0867 0.0867 0.0867 0.0000  0.0000  0.0000  35  PHE A HD1  
19  H HD2  . PHE A 1 ? 0.0866 0.0866 0.0866 0.0000  0.0000  0.0000  35  PHE A HD2  
20  H HE1  . PHE A 1 ? 0.1062 0.1062 0.1062 0.0000  0.0000  0.0000  35  PHE A HE1  
21  H HE2  . PHE A 1 ? 0.1048 0.1048 0.1048 0.0000  0.0000  0.0000  35  PHE A HE2  
22  H HZ   . PHE A 1 ? 0.1130 0.1130 0.1130 0.0000  0.0000  0.0000  35  PHE A HZ   
23  N N    . VAL A 2 ? 0.0722 0.0226 0.0965 -0.0009 -0.0006 -0.0073 36  VAL A N    
24  C CA   . VAL A 2 ? 0.0746 0.0481 0.0823 -0.0065 0.0017  -0.0063 36  VAL A CA   
25  C C    . VAL A 2 ? 0.0653 0.0654 0.0692 -0.0110 0.0150  -0.0004 36  VAL A C    
26  O O    . VAL A 2 ? 0.0756 0.0441 0.0759 0.0089  0.0052  -0.0075 36  VAL A O    
27  C CB   . VAL A 2 ? 0.0747 0.0435 0.1078 0.0055  0.0043  -0.0197 36  VAL A CB   
28  C CG1  . VAL A 2 ? 0.1108 0.0405 0.0981 -0.0194 0.0102  -0.0231 36  VAL A CG1  
29  C CG2  . VAL A 2 ? 0.1106 0.0577 0.1518 0.0329  -0.0110 -0.0304 36  VAL A CG2  
30  H H    . VAL A 2 ? 0.0637 0.0637 0.0637 0.0000  0.0000  0.0000  36  VAL A H    
31  H HA   . VAL A 2 ? 0.0684 0.0684 0.0684 0.0000  0.0000  0.0000  36  VAL A HA   
32  H HB   . VAL A 2 ? 0.0753 0.0753 0.0753 0.0000  0.0000  0.0000  36  VAL A HB   
33  H HG11 . VAL A 2 ? 0.0831 0.0831 0.0831 0.0000  0.0000  0.0000  36  VAL A HG11 
34  H HG12 . VAL A 2 ? 0.0831 0.0831 0.0831 0.0000  0.0000  0.0000  36  VAL A HG12 
35  H HG13 . VAL A 2 ? 0.0831 0.0831 0.0831 0.0000  0.0000  0.0000  36  VAL A HG13 
36  H HG21 . VAL A 2 ? 0.1067 0.1067 0.1067 0.0000  0.0000  0.0000  36  VAL A HG21 
37  H HG22 . VAL A 2 ? 0.1067 0.1067 0.1067 0.0000  0.0000  0.0000  36  VAL A HG22 
38  H HG23 . VAL A 2 ? 0.1067 0.1067 0.1067 0.0000  0.0000  0.0000  36  VAL A HG23 
39  N N    . GLY A 3 ? 0.0560 0.0507 0.0551 -0.0081 0.0058  0.0017  37  GLY A N    
40  C CA   . GLY A 3 ? 0.0607 0.0604 0.0619 0.0003  0.0109  -0.0102 37  GLY A CA   
41  C C    . GLY A 3 ? 0.0462 0.0643 0.1005 0.0073  0.0040  -0.0148 37  GLY A C    
42  O O    . GLY A 3 ? 0.0753 0.0679 0.1013 0.0037  -0.0099 -0.0083 37  GLY A O    
43  H H    . GLY A 3 ? 0.0540 0.0540 0.0540 0.0000  0.0000  0.0000  37  GLY A H    
44  H HA2  . GLY A 3 ? 0.0609 0.0609 0.0609 0.0000  0.0000  0.0000  37  GLY A HA2  
45  H HA3  . GLY A 3 ? 0.0609 0.0609 0.0609 0.0000  0.0000  0.0000  37  GLY A HA3  
46  N N    . GLY A 4 ? 0.0518 0.0385 0.0936 -0.0200 0.0061  -0.0038 38  GLY A N    
47  C CA   . GLY A 4 ? 0.0681 0.0659 0.0877 -0.0303 -0.0050 0.0079  38  GLY A CA   
48  C C    . GLY A 4 ? 0.0771 0.0403 0.0794 0.0106  0.0111  -0.0010 38  GLY A C    
49  O O    . GLY A 4 ? 0.0830 0.0739 0.0769 0.0052  0.0102  -0.0079 38  GLY A O    
50  H H    . GLY A 4 ? 0.0613 0.0613 0.0613 0.0000  0.0000  0.0000  38  GLY A H    
51  H HA2  . GLY A 4 ? 0.0739 0.0739 0.0739 0.0000  0.0000  0.0000  38  GLY A HA2  
52  H HA3  . GLY A 4 ? 0.0739 0.0739 0.0739 0.0000  0.0000  0.0000  38  GLY A HA3  
53  N N    . VAL A 5 ? 0.0782 0.0612 0.0748 -0.0091 0.0068  0.0133  39  VAL A N    
54  C CA   . VAL A 5 ? 0.0866 0.0568 0.0741 -0.0074 0.0181  -0.0016 39  VAL A CA   
55  C C    . VAL A 5 ? 0.0826 0.0680 0.0809 -0.0011 0.0185  -0.0019 39  VAL A C    
56  O O    . VAL A 5 ? 0.0798 0.1087 0.0857 0.0207  0.0132  -0.0064 39  VAL A O    
57  C CB   . VAL A 5 ? 0.0848 0.0602 0.1029 -0.0203 0.0030  -0.0025 39  VAL A CB   
58  C CG1  . VAL A 5 ? 0.1377 0.0590 0.0939 -0.0373 -0.0036 0.0238  39  VAL A CG1  
59  C CG2  . VAL A 5 ? 0.0947 0.0715 0.1089 0.0049  0.0120  -0.0065 39  VAL A CG2  
60  H H    . VAL A 5 ? 0.0714 0.0714 0.0714 0.0000  0.0000  0.0000  39  VAL A H    
61  H HA   . VAL A 5 ? 0.0724 0.0724 0.0724 0.0000  0.0000  0.0000  39  VAL A HA   
62  H HB   . VAL A 5 ? 0.0827 0.0827 0.0827 0.0000  0.0000  0.0000  39  VAL A HB   
63  H HG11 . VAL A 5 ? 0.0969 0.0969 0.0969 0.0000  0.0000  0.0000  39  VAL A HG11 
64  H HG12 . VAL A 5 ? 0.0969 0.0969 0.0969 0.0000  0.0000  0.0000  39  VAL A HG12 
65  H HG13 . VAL A 5 ? 0.0969 0.0969 0.0969 0.0000  0.0000  0.0000  39  VAL A HG13 
66  H HG21 . VAL A 5 ? 0.0917 0.0917 0.0917 0.0000  0.0000  0.0000  39  VAL A HG21 
67  H HG22 . VAL A 5 ? 0.0917 0.0917 0.0917 0.0000  0.0000  0.0000  39  VAL A HG22 
68  H HG23 . VAL A 5 ? 0.0917 0.0917 0.0917 0.0000  0.0000  0.0000  39  VAL A HG23 
69  N N    . VAL A 6 ? 0.0723 0.0749 0.0730 -0.0010 0.0016  -0.0128 40  VAL A N    
70  C CA   . VAL A 6 ? 0.0738 0.0514 0.1076 -0.0079 0.0227  0.0227  40  VAL A CA   
71  C C    . VAL A 6 ? 0.0636 0.0771 0.0994 -0.0100 0.0282  0.0113  40  VAL A C    
72  O O    . VAL A 6 ? 0.0832 0.0620 0.1055 -0.0132 0.0121  0.0122  40  VAL A O    
73  C CB   . VAL A 6 ? 0.1118 0.0510 0.1708 -0.0050 -0.0115 -0.0003 40  VAL A CB   
74  C CG1  . VAL A 6 ? 0.1537 0.0977 0.2002 0.0432  0.0027  -0.0301 40  VAL A CG1  
75  C CG2  . VAL A 6 ? 0.1204 0.1176 0.1858 -0.0354 -0.0013 -0.0286 40  VAL A CG2  
76  O OXT  . VAL A 6 ? 0.1119 0.0961 0.1091 0.0031  -0.0064 -0.0096 40  VAL A OXT  
77  H H    . VAL A 6 ? 0.0733 0.0733 0.0733 0.0000  0.0000  0.0000  40  VAL A H    
78  H HA   . VAL A 6 ? 0.0776 0.0776 0.0776 0.0000  0.0000  0.0000  40  VAL A HA   
79  H HB   . VAL A 6 ? 0.1111 0.1111 0.1111 0.0000  0.0000  0.0000  40  VAL A HB   
80  H HG11 . VAL A 6 ? 0.1505 0.1505 0.1505 0.0000  0.0000  0.0000  40  VAL A HG11 
81  H HG12 . VAL A 6 ? 0.1505 0.1505 0.1505 0.0000  0.0000  0.0000  40  VAL A HG12 
82  H HG13 . VAL A 6 ? 0.1505 0.1505 0.1505 0.0000  0.0000  0.0000  40  VAL A HG13 
83  H HG21 . VAL A 6 ? 0.1412 0.1412 0.1412 0.0000  0.0000  0.0000  40  VAL A HG21 
84  H HG22 . VAL A 6 ? 0.1412 0.1412 0.1412 0.0000  0.0000  0.0000  40  VAL A HG22 
85  H HG23 . VAL A 6 ? 0.1412 0.1412 0.1412 0.0000  0.0000  0.0000  40  VAL A HG23 
86  N N    . MED B 1 ? 0.0719 0.0742 0.1168 -0.0033 -0.0152 -0.0316 35  MED B N    
87  C CA   . MED B 1 ? 0.0791 0.0762 0.0954 0.0211  0.0281  -0.0036 35  MED B CA   
88  C C    . MED B 1 ? 0.0816 0.0695 0.0710 0.0155  0.0077  -0.0124 35  MED B C    
89  O O    . MED B 1 ? 0.0947 0.1060 0.0756 -0.0220 -0.0061 0.0031  35  MED B O    
90  C CB   . MED B 1 ? 0.1119 0.0583 0.1690 -0.0044 0.0300  -0.0134 35  MED B CB   
91  C CG   . MED B 1 ? 0.1283 0.1148 0.2005 0.0502  0.0495  -0.0098 35  MED B CG   
92  S SD   . MED B 1 ? 0.2450 0.1327 0.2051 0.0245  -0.0060 -0.0366 35  MED B SD   
93  C CE   . MED B 1 ? 0.3712 0.1286 0.3871 0.2035  0.0668  0.0939  35  MED B CE   
94  H H2   . MED B 1 ? 0.0876 0.0876 0.0876 0.0000  0.0000  0.0000  35  MED B H2   
95  H H    . MED B 1 ? 0.0876 0.0876 0.0876 0.0000  0.0000  0.0000  35  MED B H    
96  H H3   . MED B 1 ? 0.0876 0.0876 0.0876 0.0000  0.0000  0.0000  35  MED B H3   
97  H HA   . MED B 1 ? 0.0836 0.0836 0.0836 0.0000  0.0000  0.0000  35  MED B HA   
98  H HB2  . MED B 1 ? 0.1130 0.1130 0.1130 0.0000  0.0000  0.0000  35  MED B HB2  
99  H HB3  . MED B 1 ? 0.1130 0.1130 0.1130 0.0000  0.0000  0.0000  35  MED B HB3  
100 H HG2  . MED B 1 ? 0.1479 0.1479 0.1479 0.0000  0.0000  0.0000  35  MED B HG2  
101 H HG3  . MED B 1 ? 0.1479 0.1479 0.1479 0.0000  0.0000  0.0000  35  MED B HG3  
102 H HE1  . MED B 1 ? 0.2956 0.2956 0.2956 0.0000  0.0000  0.0000  35  MED B HE1  
103 H HE2  . MED B 1 ? 0.2956 0.2956 0.2956 0.0000  0.0000  0.0000  35  MED B HE2  
104 H HE3  . MED B 1 ? 0.2956 0.2956 0.2956 0.0000  0.0000  0.0000  35  MED B HE3  
105 N N    . DVA B 2 ? 0.0636 0.0629 0.0632 0.0075  0.0170  0.0002  36  DVA B N    
106 C CA   . DVA B 2 ? 0.0802 0.0408 0.0839 -0.0055 0.0141  0.0018  36  DVA B CA   
107 C CB   . DVA B 2 ? 0.1176 0.0602 0.0927 0.0185  0.0194  -0.0167 36  DVA B CB   
108 C CG1  . DVA B 2 ? 0.1380 0.0729 0.1287 -0.0043 0.0124  -0.0049 36  DVA B CG1  
109 C CG2  . DVA B 2 ? 0.1384 0.0453 0.1259 0.0203  0.0149  0.0033  36  DVA B CG2  
110 C C    . DVA B 2 ? 0.0760 0.0902 0.0680 0.0166  0.0011  -0.0097 36  DVA B C    
111 O O    . DVA B 2 ? 0.0839 0.0776 0.0789 0.0058  0.0163  0.0011  36  DVA B O    
112 H H    . DVA B 2 ? 0.0632 0.0632 0.0632 0.0000  0.0000  0.0000  36  DVA B H    
113 H HA   . DVA B 2 ? 0.0683 0.0683 0.0683 0.0000  0.0000  0.0000  36  DVA B HA   
114 H HB   . DVA B 2 ? 0.0901 0.0901 0.0901 0.0000  0.0000  0.0000  36  DVA B HB   
115 H HG11 . DVA B 2 ? 0.1132 0.1132 0.1132 0.0000  0.0000  0.0000  36  DVA B HG11 
116 H HG12 . DVA B 2 ? 0.1132 0.1132 0.1132 0.0000  0.0000  0.0000  36  DVA B HG12 
117 H HG13 . DVA B 2 ? 0.1132 0.1132 0.1132 0.0000  0.0000  0.0000  36  DVA B HG13 
118 H HG21 . DVA B 2 ? 0.1032 0.1032 0.1032 0.0000  0.0000  0.0000  36  DVA B HG21 
119 H HG22 . DVA B 2 ? 0.1032 0.1032 0.1032 0.0000  0.0000  0.0000  36  DVA B HG22 
120 H HG23 . DVA B 2 ? 0.1032 0.1032 0.1032 0.0000  0.0000  0.0000  36  DVA B HG23 
121 N N    . GLY B 3 ? 0.0923 0.0825 0.0631 0.0082  0.0124  0.0033  37  GLY B N    
122 C CA   . GLY B 3 ? 0.0832 0.0868 0.0616 0.0074  -0.0022 -0.0047 37  GLY B CA   
123 C C    . GLY B 3 ? 0.0787 0.0641 0.0638 -0.0160 0.0166  -0.0156 37  GLY B C    
124 O O    . GLY B 3 ? 0.0978 0.0593 0.1029 -0.0096 -0.0164 -0.0100 37  GLY B O    
125 H H    . GLY B 3 ? 0.0792 0.0792 0.0792 0.0000  0.0000  0.0000  37  GLY B H    
126 H HA2  . GLY B 3 ? 0.0772 0.0772 0.0772 0.0000  0.0000  0.0000  37  GLY B HA2  
127 H HA3  . GLY B 3 ? 0.0772 0.0772 0.0772 0.0000  0.0000  0.0000  37  GLY B HA3  
128 N N    . GLY B 4 ? 0.0854 0.0618 0.0647 -0.0108 0.0178  -0.0075 38  GLY B N    
129 C CA   . GLY B 4 ? 0.0990 0.0847 0.0754 -0.0318 0.0102  0.0039  38  GLY B CA   
130 C C    . GLY B 4 ? 0.0616 0.0523 0.0787 -0.0011 -0.0004 0.0017  38  GLY B C    
131 O O    . GLY B 4 ? 0.0712 0.0403 0.0732 0.0021  0.0141  -0.0005 38  GLY B O    
132 H H    . GLY B 4 ? 0.0706 0.0706 0.0706 0.0000  0.0000  0.0000  38  GLY B H    
133 H HA2  . GLY B 4 ? 0.0864 0.0864 0.0864 0.0000  0.0000  0.0000  38  GLY B HA2  
134 H HA3  . GLY B 4 ? 0.0864 0.0864 0.0864 0.0000  0.0000  0.0000  38  GLY B HA3  
135 N N    . DVA B 5 ? 0.0548 0.0341 0.0737 0.0004  0.0106  -0.0106 39  DVA B N    
136 C CA   . DVA B 5 ? 0.0671 0.0739 0.0672 0.0046  0.0195  0.0069  39  DVA B CA   
137 C CB   . DVA B 5 ? 0.0751 0.0834 0.1130 -0.0120 0.0075  -0.0161 39  DVA B CB   
138 C CG1  . DVA B 5 ? 0.0930 0.0608 0.1199 0.0058  0.0234  -0.0099 39  DVA B CG1  
139 C CG2  . DVA B 5 ? 0.1081 0.0760 0.1042 -0.0261 0.0226  -0.0103 39  DVA B CG2  
140 C C    . DVA B 5 ? 0.0665 0.0542 0.0902 0.0072  0.0255  0.0126  39  DVA B C    
141 O O    . DVA B 5 ? 0.0933 0.1108 0.0753 0.0121  0.0016  -0.0017 39  DVA B O    
142 H H    . DVA B 5 ? 0.0542 0.0542 0.0542 0.0000  0.0000  0.0000  39  DVA B H    
143 H HA   . DVA B 5 ? 0.0694 0.0694 0.0694 0.0000  0.0000  0.0000  39  DVA B HA   
144 H HB   . DVA B 5 ? 0.0905 0.0905 0.0905 0.0000  0.0000  0.0000  39  DVA B HB   
145 H HG11 . DVA B 5 ? 0.0912 0.0912 0.0912 0.0000  0.0000  0.0000  39  DVA B HG11 
146 H HG12 . DVA B 5 ? 0.0912 0.0912 0.0912 0.0000  0.0000  0.0000  39  DVA B HG12 
147 H HG13 . DVA B 5 ? 0.0912 0.0912 0.0912 0.0000  0.0000  0.0000  39  DVA B HG13 
148 H HG21 . DVA B 5 ? 0.0961 0.0961 0.0961 0.0000  0.0000  0.0000  39  DVA B HG21 
149 H HG22 . DVA B 5 ? 0.0961 0.0961 0.0961 0.0000  0.0000  0.0000  39  DVA B HG22 
150 H HG23 . DVA B 5 ? 0.0961 0.0961 0.0961 0.0000  0.0000  0.0000  39  DVA B HG23 
151 N N    . DVA B 6 ? 0.0857 0.0949 0.0895 0.0237  0.0211  -0.0076 40  DVA B N    
152 C CA   . DVA B 6 ? 0.0864 0.0645 0.1073 0.0161  0.0128  -0.0070 40  DVA B CA   
153 C CB   . DVA B 6 ? 0.1002 0.0525 0.1454 0.0099  0.0237  -0.0195 40  DVA B CB   
154 C CG1  . DVA B 6 ? 0.1151 0.0627 0.1500 0.0249  0.0204  -0.0244 40  DVA B CG1  
155 C CG2  . DVA B 6 ? 0.1133 0.0696 0.1442 -0.0081 0.0122  -0.0138 40  DVA B CG2  
156 C C    . DVA B 6 ? 0.0983 0.0939 0.0994 -0.0029 0.0247  -0.0071 40  DVA B C    
157 O O    . DVA B 6 ? 0.0863 0.0907 0.1088 -0.0110 0.0207  -0.0033 40  DVA B O    
158 O OXT  . DVA B 6 ? 0.1014 0.0995 0.1267 0.0129  0.0105  -0.0138 40  DVA B OXT  
159 H H    . DVA B 6 ? 0.0900 0.0900 0.0900 0.0000  0.0000  0.0000  40  DVA B H    
160 H HA   . DVA B 6 ? 0.0860 0.0860 0.0860 0.0000  0.0000  0.0000  40  DVA B HA   
161 H HB   . DVA B 6 ? 0.0993 0.0993 0.0993 0.0000  0.0000  0.0000  40  DVA B HB   
162 H HG11 . DVA B 6 ? 0.1093 0.1093 0.1093 0.0000  0.0000  0.0000  40  DVA B HG11 
163 H HG12 . DVA B 6 ? 0.1093 0.1093 0.1093 0.0000  0.0000  0.0000  40  DVA B HG12 
164 H HG13 . DVA B 6 ? 0.1093 0.1093 0.1093 0.0000  0.0000  0.0000  40  DVA B HG13 
165 H HG21 . DVA B 6 ? 0.1090 0.1090 0.1090 0.0000  0.0000  0.0000  40  DVA B HG21 
166 H HG22 . DVA B 6 ? 0.1090 0.1090 0.1090 0.0000  0.0000  0.0000  40  DVA B HG22 
167 H HG23 . DVA B 6 ? 0.1090 0.1090 0.1090 0.0000  0.0000  0.0000  40  DVA B HG23 
168 F F7   . CFH C . ? 0.2748 0.2957 0.2056 -0.1122 -0.0288 -0.0361 101 CFH A F7   
169 C C1   . CFH C . ? 0.1353 0.0956 0.2124 0.0197  -0.0248 -0.0620 101 CFH A C1   
170 F F5   . CFH C . ? 0.2435 0.0780 0.2042 -0.0040 -0.0197 -0.1069 101 CFH A F5   
171 F F6   . CFH C . ? 0.1108 0.3832 0.2180 -0.0512 0.0010  -0.1752 101 CFH A F6   
172 C C2   . CFH C . ? 0.0498 0.0586 0.1864 -0.0438 -0.0027 -0.0065 101 CFH A C2   
173 O O4   . CFH C . ? 0.0597 0.0351 0.1997 0.0216  -0.0092 -0.0655 101 CFH A O4   
174 C C3   . CFH C . ? 0.2052 0.1685 0.4044 -0.1763 0.0457  0.0071  101 CFH A C3   
175 F F10  . CFH C . ? 0.1724 0.1331 0.3136 -0.0776 -0.0703 0.0735  101 CFH A F10  
176 F F8   . CFH C . ? 0.2213 0.1898 0.2600 0.0048  -0.0069 0.0507  101 CFH A F8   
177 F F9   . CFH C . ? 0.1213 0.2063 0.2935 -0.0330 0.0552  0.0469  101 CFH A F9   
178 H H2   . CFH C . ? 0.0982 0.0982 0.0982 0.0000  0.0000  0.0000  101 CFH A H2   
179 F F7   . CFH D . ? 0.1160 0.1521 0.2437 0.0118  -0.0107 0.0082  102 CFH A F7   
180 C C1   . CFH D . ? 0.1335 0.1062 0.1373 0.0364  -0.0257 -0.0001 102 CFH A C1   
181 F F5   . CFH D . ? 0.1672 0.1481 0.1481 0.0516  -0.0186 -0.0335 102 CFH A F5   
182 F F6   . CFH D . ? 0.1208 0.1694 0.2114 0.0627  0.0115  -0.0081 102 CFH A F6   
183 C C2   . CFH D . ? 0.1040 0.0769 0.1020 0.0239  0.0190  -0.0254 102 CFH A C2   
184 O O4   . CFH D . ? 0.0884 0.0769 0.1040 0.0111  0.0023  -0.0196 102 CFH A O4   
185 C C3   . CFH D . ? 0.1564 0.0533 0.1134 0.0347  0.0143  0.0063  102 CFH A C3   
186 F F10  . CFH D . ? 0.1610 0.0650 0.1602 0.0502  0.0168  0.0039  102 CFH A F10  
187 F F8   . CFH D . ? 0.1722 0.1324 0.1407 0.0239  0.0511  -0.0060 102 CFH A F8   
188 F F9   . CFH D . ? 0.1488 0.1056 0.1600 0.0096  0.0027  -0.0167 102 CFH A F9   
189 H H2   . CFH D . ? 0.0943 0.0943 0.0943 0.0000  0.0000  0.0000  102 CFH A H2   
190 F F7   . CFH E . ? 0.1123 0.0810 0.1665 -0.0041 0.0078  -0.0081 101 CFH B F7   
191 C C1   . CFH E . ? 0.0802 0.0862 0.1286 0.0261  0.0157  0.0135  101 CFH B C1   
192 F F5   . CFH E . ? 0.1549 0.1170 0.1250 0.0115  -0.0122 -0.0089 101 CFH B F5   
193 F F6   . CFH E . ? 0.1152 0.0855 0.1884 0.0414  -0.0095 -0.0023 101 CFH B F6   
194 C C2   . CFH E . ? 0.0787 0.0615 0.1040 0.0313  0.0283  -0.0103 101 CFH B C2   
195 O O4   . CFH E . ? 0.0805 0.0365 0.1078 0.0137  0.0064  -0.0352 101 CFH B O4   
196 C C3   . CFH E . ? 0.0944 0.0653 0.1289 0.0249  0.0283  -0.0088 101 CFH B C3   
197 F F10  . CFH E . ? 0.1600 0.0765 0.1526 0.0464  0.0176  0.0021  101 CFH B F10  
198 F F8   . CFH E . ? 0.1456 0.1185 0.1111 0.0052  0.0295  -0.0026 101 CFH B F8   
199 F F9   . CFH E . ? 0.1265 0.0862 0.1479 0.0109  0.0057  -0.0116 101 CFH B F9   
200 H H2   . CFH E . ? 0.0814 0.0814 0.0814 0.0000  0.0000  0.0000  101 CFH B H2   
201 F F7   . CFH F . ? 0.1995 0.1351 0.2505 -0.0278 -0.0493 -0.0331 102 CFH B F7   
202 C C1   . CFH F . ? 0.0961 0.1273 0.2461 -0.0108 0.0039  -0.0736 102 CFH B C1   
203 F F5   . CFH F . ? 0.1356 0.2142 0.2418 -0.0085 0.0108  -0.1087 102 CFH B F5   
204 F F6   . CFH F . ? 0.1701 0.1976 0.2243 0.0219  -0.0636 -0.0782 102 CFH B F6   
205 C C2   . CFH F . ? 0.1073 0.1121 0.2478 0.0295  0.0076  -0.0278 102 CFH B C2   
206 O O4   . CFH F . ? 0.1324 0.1227 0.2742 -0.0118 -0.0155 -0.0664 102 CFH B O4   
207 C C3   . CFH F . ? 0.1603 0.0952 0.2466 0.0294  -0.0458 -0.0400 102 CFH B C3   
208 F F10  . CFH F . ? 0.2528 0.2494 0.2460 -0.1093 -0.0159 0.0368  102 CFH B F10  
209 F F8   . CFH F . ? 0.1424 0.1542 0.4210 -0.0411 -0.0541 -0.0528 102 CFH B F8   
210 F F9   . CFH F . ? 0.2186 0.1382 0.3058 0.0498  -0.0567 -0.0994 102 CFH B F9   
211 H H2   . CFH F . ? 0.1557 0.1557 0.1557 0.0000  0.0000  0.0000  102 CFH B H2   
212 O O    . HOH G . ? 0.0927 0.0477 0.0908 -0.0104 0.0170  -0.0016 201 HOH A O    
213 O O    . HOH G . ? 0.1028 0.1170 0.2088 0.0217  -0.0352 -0.0206 202 HOH A O    
214 O O    . HOH H . ? 0.0935 0.0674 0.0917 -0.0139 0.0120  -0.0168 201 HOH B O    
# 
