data_9MDB
# 
_entry.id   9MDB 
# 
_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   9MDB         pdb_00009mdb 10.2210/pdb9mdb/pdb 
WWPDB D_1000289704 ?            ?                   
# 
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 2025-05-21 ? 
2 'Structure model' 1 1 2025-06-04 ? 
# 
_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                        9MDB 
_pdbx_database_status.recvd_initial_deposition_date   2024-12-05 
_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              andyn@uic.edu 
_pdbx_contact_author.name_first         Andy 
_pdbx_contact_author.name_last          Nguyen 
_pdbx_contact_author.name_mi            I 
_pdbx_contact_author.role               'principal investigator/group leader' 
_pdbx_contact_author.identifier_ORCID   0000-0003-4137-6453 
# 
_audit_author.name               'Richardson-Matthews, R.M.' 
_audit_author.pdbx_ordinal       1 
_audit_author.identifier_ORCID   ? 
# 
_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                   US 
_citation.database_id_Medline       ? 
_citation.details                   ? 
_citation.id                        primary 
_citation.journal_abbrev            J.Am.Chem.Soc. 
_citation.journal_id_ASTM           JACSAT 
_citation.journal_id_CSD            ? 
_citation.journal_id_ISSN           1520-5126 
_citation.journal_full              ? 
_citation.journal_issue             ? 
_citation.journal_volume            147 
_citation.language                  ? 
_citation.page_first                17433 
_citation.page_last                 17447 
_citation.title                     'Metal-alpha-Helix Peptide Frameworks.' 
_citation.year                      2025 
_citation.database_id_CSD           ? 
_citation.pdbx_database_id_DOI      10.1021/jacs.5c04078 
_citation.pdbx_database_id_PubMed   40328673 
_citation.pdbx_database_id_patent   ? 
_citation.unpublished_flag          ? 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
_citation_author.identifier_ORCID 
primary 'Richardson-Matthews, R.' 1 ? 
primary 'Velko, K.'               2 ? 
primary 'Bhunia, B.'              3 ? 
primary 'Ghosh, S.'               4 ? 
primary 'Oktawiec, J.'            5 ? 
primary 'Brunzelle, J.S.'         6 ? 
primary 'Dang, V.T.'              7 ? 
primary 'Nguyen, A.I.'            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 'Co-MAHF-9 A8V'   1003.240 1 ? ? ? ? 
2 non-polymer syn 'COBALT (II) ION' 58.933   1 ? ? ? ? 
3 water       nat water             18.015   9 ? ? ? ? 
# 
_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       '(ACE)L(AIB)E(AIB)LHV(AIB)L(NH2)' 
_entity_poly.pdbx_seq_one_letter_code_can   XLAEALHVALX 
_entity_poly.pdbx_strand_id                 A 
_entity_poly.pdbx_target_identifier         ? 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
2 'COBALT (II) ION' CO  
3 water             HOH 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1  ACE n 
1 2  LEU n 
1 3  AIB n 
1 4  GLU n 
1 5  AIB n 
1 6  LEU n 
1 7  HIS n 
1 8  VAL n 
1 9  AIB n 
1 10 LEU n 
1 11 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       11 
_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 
ACE non-polymer         . 'ACETYL GROUP'               ? 'C2 H4 O'        44.053  
AIB 'L-peptide linking' n 'ALPHA-AMINOISOBUTYRIC ACID' ? 'C4 H9 N O2'     103.120 
CO  non-polymer         . 'COBALT (II) ION'            ? 'Co 2'           58.933  
GLU 'L-peptide linking' y 'GLUTAMIC ACID'              ? 'C5 H9 N O4'     147.129 
HIS 'L-peptide linking' y HISTIDINE                    ? 'C6 H10 N3 O2 1' 156.162 
HOH non-polymer         . WATER                        ? 'H2 O'           18.015  
LEU 'L-peptide linking' y LEUCINE                      ? 'C6 H13 N O2'    131.173 
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  ACE 1  1  1  ACE ACY A . n 
A 1 2  LEU 2  2  2  LEU LEU A . n 
A 1 3  AIB 3  3  3  AIB AIB A . n 
A 1 4  GLU 4  4  4  GLU GLU A . n 
A 1 5  AIB 5  5  5  AIB AIB A . n 
A 1 6  LEU 6  6  6  LEU LEU A . n 
A 1 7  HIS 7  7  7  HIS HIS A . n 
A 1 8  VAL 8  8  8  VAL VAL A . n 
A 1 9  AIB 9  9  9  AIB AIB A . n 
A 1 10 LEU 10 10 10 LEU LEU A . n 
A 1 11 NH2 11 11 11 NH2 NH3 A . n 
# 
loop_
_pdbx_nonpoly_scheme.asym_id 
_pdbx_nonpoly_scheme.entity_id 
_pdbx_nonpoly_scheme.mon_id 
_pdbx_nonpoly_scheme.ndb_seq_num 
_pdbx_nonpoly_scheme.pdb_seq_num 
_pdbx_nonpoly_scheme.auth_seq_num 
_pdbx_nonpoly_scheme.pdb_mon_id 
_pdbx_nonpoly_scheme.auth_mon_id 
_pdbx_nonpoly_scheme.pdb_strand_id 
_pdbx_nonpoly_scheme.pdb_ins_code 
B 2 CO  1 101 1 CO  CO  A . 
C 3 HOH 1 201 6 HOH HOH A . 
C 3 HOH 2 202 2 HOH HOH A . 
C 3 HOH 3 203 7 HOH HOH A . 
C 3 HOH 4 204 3 HOH HOH A . 
C 3 HOH 5 205 5 HOH HOH A . 
C 3 HOH 6 206 1 HOH HOH A . 
C 3 HOH 7 207 4 HOH HOH A . 
C 3 HOH 8 208 8 HOH HOH A . 
C 3 HOH 9 209 9 HOH HOH A . 
# 
loop_
_software.citation_id 
_software.classification 
_software.compiler_name 
_software.compiler_version 
_software.contact_author 
_software.contact_author_email 
_software.date 
_software.description 
_software.dependencies 
_software.hardware 
_software.language 
_software.location 
_software.mods 
_software.name 
_software.os 
_software.os_version 
_software.type 
_software.version 
_software.pdbx_ordinal 
? refinement       ? ? ? ? ? ? ? ? ? ? ? PHENIX ? ? ? 1.20.1_4487 1 
? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? XDS    ? ? ? .           2 
? 'data scaling'   ? ? ? ? ? ? ? ? ? ? ? XDS    ? ? ? .           3 
? phasing          ? ? ? ? ? ? ? ? ? ? ? PHASER ? ? ? .           4 
# 
_cell.angle_alpha                  90.000 
_cell.angle_alpha_esd              ? 
_cell.angle_beta                   90.000 
_cell.angle_beta_esd               ? 
_cell.angle_gamma                  90.000 
_cell.angle_gamma_esd              ? 
_cell.entry_id                     9MDB 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     10.793 
_cell.length_a_esd                 ? 
_cell.length_b                     31.072 
_cell.length_b_esd                 ? 
_cell.length_c                     37.915 
_cell.length_c_esd                 ? 
_cell.volume                       12715.178 
_cell.volume_esd                   ? 
_cell.Z_PDB                        8 
_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                         9MDB 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                20 
_symmetry.space_group_name_Hall            'C 2c 2' 
_symmetry.space_group_name_H-M             'C 2 2 21' 
_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                   9MDB 
_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             1.56 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          21.05 
_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          'SLOW COOLING' 
_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    'water, acetonitrile, cobalt acetate, sodium hydroxide' 
_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         2024-08-30 
_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   0.688801 
_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                        'MAX IV BEAMLINE BioMAX' 
_diffrn_source.voltage                     ? 
_diffrn_source.take-off_angle              ? 
_diffrn_source.pdbx_wavelength_list        0.688801 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   BioMAX 
_diffrn_source.pdbx_synchrotron_site       'MAX IV' 
# 
_reflns.B_iso_Wilson_estimate                          7.04 
_reflns.entry_id                                       9MDB 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              0.81 
_reflns.d_resolution_low                               15.54 
_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                                     6821 
_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                           99.59 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                11.7 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          18.26 
_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                                ? 
_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                                   0.998 
_reflns.pdbx_CC_star                                   ? 
_reflns.pdbx_R_split                                   ? 
_reflns.pdbx_Rmerge_I_obs                              ? 
_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                        ? 
# 
_reflns_shell.d_res_high                                    0.81 
_reflns_shell.d_res_low                                     0.8389 
_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                             657 
_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                                  1 
_reflns_shell.pdbx_diffrn_id                                1 
_reflns_shell.pdbx_CC_half                                  0.864 
_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               ? 
# 
_refine.aniso_B[1][1]                            ? 
_refine.aniso_B[1][2]                            ? 
_refine.aniso_B[1][3]                            ? 
_refine.aniso_B[2][2]                            ? 
_refine.aniso_B[2][3]                            ? 
_refine.aniso_B[3][3]                            ? 
_refine.B_iso_max                                ? 
_refine.B_iso_mean                               8.77 
_refine.B_iso_min                                ? 
_refine.correlation_coeff_Fo_to_Fc               ? 
_refine.correlation_coeff_Fo_to_Fc_free          ? 
_refine.details                                  ? 
_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                                 9MDB 
_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                            0.81 
_refine.ls_d_res_low                             15.54 
_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                     6821 
_refine.ls_number_reflns_R_free                  1262 
_refine.ls_number_reflns_R_work                  11234 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    99.51 
_refine.ls_percent_reflns_R_free                 10.10 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.1438 
_refine.ls_R_factor_R_free                       0.1546 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.1425 
_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                    'FLAT BULK SOLVENT MODEL' 
_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                          1.34 
_refine.pdbx_ls_sigma_Fsqd                       ? 
_refine.pdbx_data_cutoff_high_absF               ? 
_refine.pdbx_data_cutoff_high_rms_absF           ? 
_refine.pdbx_data_cutoff_low_absF                ? 
_refine.pdbx_isotropic_thermal_model             ? 
_refine.pdbx_ls_cross_valid_method               'FREE R-VALUE' 
_refine.pdbx_method_to_determine_struct          'MOLECULAR REPLACEMENT' 
_refine.pdbx_starting_model                      ? 
_refine.pdbx_stereochemistry_target_values       'GeoStd + Monomer Library + CDL v1.2' 
_refine.pdbx_R_Free_selection_details            ? 
_refine.pdbx_stereochem_target_val_spec_case     ? 
_refine.pdbx_overall_ESU_R                       ? 
_refine.pdbx_overall_ESU_R_Free                  ? 
_refine.pdbx_solvent_vdw_probe_radii             1.1000 
_refine.pdbx_solvent_ion_probe_radii             ? 
_refine.pdbx_solvent_shrinkage_radii             0.9000 
_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                 19.9619 
_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                            0.0793 
_refine.overall_SU_R_Cruickshank_DPI             ? 
_refine.overall_SU_R_free                        ? 
_refine.overall_FOM_free_R_set                   ? 
_refine.overall_FOM_work_R_set                   ? 
_refine.pdbx_average_fsc_overall                 ? 
_refine.pdbx_average_fsc_work                    ? 
_refine.pdbx_average_fsc_free                    ? 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.details                          ? 
_refine_hist.d_res_high                       0.81 
_refine_hist.d_res_low                        15.54 
_refine_hist.number_atoms_solvent             9 
_refine_hist.number_atoms_total               82 
_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        68 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         5 
_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' ? 0.0111  ? 154 ? f_bond_d           ? ? 
'X-RAY DIFFRACTION' ? 1.6861  ? 212 ? f_angle_d          ? ? 
'X-RAY DIFFRACTION' ? 0.0395  ? 23  ? f_chiral_restr     ? ? 
'X-RAY DIFFRACTION' ? 0.0073  ? 21  ? f_plane_restr      ? ? 
'X-RAY DIFFRACTION' ? 22.4553 ? 50  ? f_dihedral_angle_d ? ? 
# 
loop_
_refine_ls_shell.pdbx_refine_id 
_refine_ls_shell.d_res_high 
_refine_ls_shell.d_res_low 
_refine_ls_shell.number_reflns_all 
_refine_ls_shell.number_reflns_obs 
_refine_ls_shell.number_reflns_R_free 
_refine_ls_shell.number_reflns_R_work 
_refine_ls_shell.percent_reflns_obs 
_refine_ls_shell.percent_reflns_R_free 
_refine_ls_shell.R_factor_all 
_refine_ls_shell.R_factor_obs 
_refine_ls_shell.R_factor_R_free_error 
_refine_ls_shell.R_factor_R_work 
_refine_ls_shell.redundancy_reflns_all 
_refine_ls_shell.redundancy_reflns_obs 
_refine_ls_shell.wR_factor_all 
_refine_ls_shell.wR_factor_obs 
_refine_ls_shell.wR_factor_R_free 
_refine_ls_shell.wR_factor_R_work 
_refine_ls_shell.pdbx_R_complete 
_refine_ls_shell.pdbx_total_number_of_bins_used 
_refine_ls_shell.pdbx_phase_error 
_refine_ls_shell.pdbx_fsc_work 
_refine_ls_shell.pdbx_fsc_free 
_refine_ls_shell.R_factor_R_free 
'X-RAY DIFFRACTION' 0.81 0.84  . . 138 1227 96.81  . . . . 0.2541 . . . . . . . . . . . 0.2955 
'X-RAY DIFFRACTION' 0.84 0.88  . . 139 1241 99.35  . . . . 0.2198 . . . . . . . . . . . 0.2163 
'X-RAY DIFFRACTION' 0.88 0.93  . . 141 1250 100.00 . . . . 0.1772 . . . . . . . . . . . 0.2019 
'X-RAY DIFFRACTION' 0.93 0.99  . . 142 1268 100.00 . . . . 0.1331 . . . . . . . . . . . 0.1767 
'X-RAY DIFFRACTION' 0.99 1.06  . . 135 1241 100.00 . . . . 0.1275 . . . . . . . . . . . 0.1540 
'X-RAY DIFFRACTION' 1.06 1.17  . . 141 1256 100.00 . . . . 0.1183 . . . . . . . . . . . 0.1347 
'X-RAY DIFFRACTION' 1.17 1.34  . . 142 1250 100.00 . . . . 0.1220 . . . . . . . . . . . 0.1335 
'X-RAY DIFFRACTION' 1.34 1.68  . . 140 1245 99.64  . . . . 0.1388 . . . . . . . . . . . 0.1945 
'X-RAY DIFFRACTION' 1.68 15.54 . . 144 1256 99.86  . . . . 0.1446 . . . . . . . . . . . 0.1349 
# 
_struct.entry_id                     9MDB 
_struct.title                        'Co-MAHF-9 A8V Metal Alpha-Helix Framework' 
_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        9MDB 
_struct_keywords.text            'synthetic construct, DE NOVO PROTEIN' 
_struct_keywords.pdbx_keywords   'DE NOVO PROTEIN' 
# 
loop_
_struct_asym.id 
_struct_asym.pdbx_blank_PDB_chainid_flag 
_struct_asym.pdbx_modified 
_struct_asym.entity_id 
_struct_asym.details 
A N N 1 ? 
B N N 2 ? 
C N N 3 ? 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    PDB 
_struct_ref.db_code                    9MDB 
_struct_ref.pdbx_db_accession          9MDB 
_struct_ref.pdbx_db_isoform            ? 
_struct_ref.entity_id                  1 
_struct_ref.pdbx_seq_one_letter_code   ? 
_struct_ref.pdbx_align_begin           1 
# 
_struct_ref_seq.align_id                      1 
_struct_ref_seq.ref_id                        1 
_struct_ref_seq.pdbx_PDB_id_code              9MDB 
_struct_ref_seq.pdbx_strand_id                A 
_struct_ref_seq.seq_align_beg                 1 
_struct_ref_seq.pdbx_seq_align_beg_ins_code   ? 
_struct_ref_seq.seq_align_end                 11 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             9MDB 
_struct_ref_seq.db_align_beg                  1 
_struct_ref_seq.pdbx_db_align_beg_ins_code    ? 
_struct_ref_seq.db_align_end                  11 
_struct_ref_seq.pdbx_db_align_end_ins_code    ? 
_struct_ref_seq.pdbx_auth_seq_align_beg       1 
_struct_ref_seq.pdbx_auth_seq_align_end       11 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_defined_assembly 
_pdbx_struct_assembly.method_details       ? 
_pdbx_struct_assembly.oligomeric_details   monomeric 
_pdbx_struct_assembly.oligomeric_count     1 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1 
_pdbx_struct_assembly_gen.asym_id_list      A,B,C 
# 
_pdbx_struct_assembly_auth_evidence.id                     1 
_pdbx_struct_assembly_auth_evidence.assembly_id            1 
_pdbx_struct_assembly_auth_evidence.experimental_support   none 
_pdbx_struct_assembly_auth_evidence.details                ? 
# 
_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 
# 
_struct_conf.conf_type_id            HELX_P 
_struct_conf.id                      HELX_P1 
_struct_conf.pdbx_PDB_helix_id       AA1 
_struct_conf.beg_label_comp_id       LEU 
_struct_conf.beg_label_asym_id       A 
_struct_conf.beg_label_seq_id        2 
_struct_conf.pdbx_beg_PDB_ins_code   ? 
_struct_conf.end_label_comp_id       LEU 
_struct_conf.end_label_asym_id       A 
_struct_conf.end_label_seq_id        10 
_struct_conf.pdbx_end_PDB_ins_code   ? 
_struct_conf.beg_auth_comp_id        LEU 
_struct_conf.beg_auth_asym_id        A 
_struct_conf.beg_auth_seq_id         2 
_struct_conf.end_auth_comp_id        LEU 
_struct_conf.end_auth_asym_id        A 
_struct_conf.end_auth_seq_id         10 
_struct_conf.pdbx_PDB_helix_class    1 
_struct_conf.details                 ? 
_struct_conf.pdbx_PDB_helix_length   9 
# 
_struct_conf_type.id          HELX_P 
_struct_conf_type.criteria    ? 
_struct_conf_type.reference   ? 
# 
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 ACE 1  C   A ? ? 1_555 A LEU 2  N  A ? A ACE 1  A LEU 2   1_555 ? ? ? ? ? ? ? 1.428 ? ? 
covale2  covale both ? A ACE 1  C   B ? ? 1_555 A LEU 2  N  B ? A ACE 1  A LEU 2   1_555 ? ? ? ? ? ? ? 1.426 ? ? 
covale3  covale both ? A LEU 2  C   A ? ? 1_555 A AIB 3  N  A ? A LEU 2  A AIB 3   1_555 ? ? ? ? ? ? ? 1.327 ? ? 
covale4  covale both ? A LEU 2  C   B ? ? 1_555 A AIB 3  N  B ? A LEU 2  A AIB 3   1_555 ? ? ? ? ? ? ? 1.329 ? ? 
covale5  covale both ? A AIB 3  C   A ? ? 1_555 A GLU 4  N  A ? A AIB 3  A GLU 4   1_555 ? ? ? ? ? ? ? 1.343 ? ? 
covale6  covale both ? A AIB 3  C   B ? ? 1_555 A GLU 4  N  B ? A AIB 3  A GLU 4   1_555 ? ? ? ? ? ? ? 1.329 ? ? 
covale7  covale both ? A GLU 4  C   A ? ? 1_555 A AIB 5  N  A ? A GLU 4  A AIB 5   1_555 ? ? ? ? ? ? ? 1.319 ? ? 
covale8  covale both ? A GLU 4  C   B ? ? 1_555 A AIB 5  N  B ? A GLU 4  A AIB 5   1_555 ? ? ? ? ? ? ? 1.332 ? ? 
covale9  covale both ? A AIB 5  C   A ? ? 1_555 A LEU 6  N  A ? A AIB 5  A LEU 6   1_555 ? ? ? ? ? ? ? 1.329 ? ? 
covale10 covale both ? A AIB 5  C   B ? ? 1_555 A LEU 6  N  B ? A AIB 5  A LEU 6   1_555 ? ? ? ? ? ? ? 1.334 ? ? 
covale11 covale both ? A VAL 8  C   A ? ? 1_555 A AIB 9  N  A ? A VAL 8  A AIB 9   1_555 ? ? ? ? ? ? ? 1.330 ? ? 
covale12 covale both ? A VAL 8  C   B ? ? 1_555 A AIB 9  N  B ? A VAL 8  A AIB 9   1_555 ? ? ? ? ? ? ? 1.325 ? ? 
covale13 covale both ? A AIB 9  C   A ? ? 1_555 A LEU 10 N  A ? A AIB 9  A LEU 10  1_555 ? ? ? ? ? ? ? 1.328 ? ? 
covale14 covale both ? A AIB 9  C   B ? ? 1_555 A LEU 10 N  B ? A AIB 9  A LEU 10  1_555 ? ? ? ? ? ? ? 1.331 ? ? 
covale15 covale both ? A LEU 10 C   A ? ? 1_555 A NH2 11 N  A ? A LEU 10 A NH2 11  1_555 ? ? ? ? ? ? ? 1.428 ? ? 
covale16 covale both ? A LEU 10 C   B ? ? 1_555 A NH2 11 N  B ? A LEU 10 A NH2 11  1_555 ? ? ? ? ? ? ? 1.429 ? ? 
metalc1  metalc ?    ? A GLU 4  OE2 A ? ? 1_555 B CO  .  CO ? ? A GLU 4  A CO  101 1_655 ? ? ? ? ? ? ? 1.973 ? ? 
metalc2  metalc ?    ? A HIS 7  NE2 A ? ? 1_555 B CO  .  CO ? ? A HIS 7  A CO  101 1_555 ? ? ? ? ? ? ? 2.105 ? ? 
metalc3  metalc ?    ? A HIS 7  NE2 A ? ? 1_555 B CO  .  CO ? ? A HIS 7  A CO  101 3_355 ? ? ? ? ? ? ? 2.105 ? ? 
# 
loop_
_struct_conn_type.id 
_struct_conn_type.criteria 
_struct_conn_type.reference 
covale ? ? 
metalc ? ? 
# 
loop_
_pdbx_struct_conn_angle.id 
_pdbx_struct_conn_angle.ptnr1_label_atom_id 
_pdbx_struct_conn_angle.ptnr1_label_alt_id 
_pdbx_struct_conn_angle.ptnr1_label_asym_id 
_pdbx_struct_conn_angle.ptnr1_label_comp_id 
_pdbx_struct_conn_angle.ptnr1_label_seq_id 
_pdbx_struct_conn_angle.ptnr1_auth_atom_id 
_pdbx_struct_conn_angle.ptnr1_auth_asym_id 
_pdbx_struct_conn_angle.ptnr1_auth_comp_id 
_pdbx_struct_conn_angle.ptnr1_auth_seq_id 
_pdbx_struct_conn_angle.ptnr1_PDB_ins_code 
_pdbx_struct_conn_angle.ptnr1_symmetry 
_pdbx_struct_conn_angle.ptnr2_label_atom_id 
_pdbx_struct_conn_angle.ptnr2_label_alt_id 
_pdbx_struct_conn_angle.ptnr2_label_asym_id 
_pdbx_struct_conn_angle.ptnr2_label_comp_id 
_pdbx_struct_conn_angle.ptnr2_label_seq_id 
_pdbx_struct_conn_angle.ptnr2_auth_atom_id 
_pdbx_struct_conn_angle.ptnr2_auth_asym_id 
_pdbx_struct_conn_angle.ptnr2_auth_comp_id 
_pdbx_struct_conn_angle.ptnr2_auth_seq_id 
_pdbx_struct_conn_angle.ptnr2_PDB_ins_code 
_pdbx_struct_conn_angle.ptnr2_symmetry 
_pdbx_struct_conn_angle.ptnr3_label_atom_id 
_pdbx_struct_conn_angle.ptnr3_label_alt_id 
_pdbx_struct_conn_angle.ptnr3_label_asym_id 
_pdbx_struct_conn_angle.ptnr3_label_comp_id 
_pdbx_struct_conn_angle.ptnr3_label_seq_id 
_pdbx_struct_conn_angle.ptnr3_auth_atom_id 
_pdbx_struct_conn_angle.ptnr3_auth_asym_id 
_pdbx_struct_conn_angle.ptnr3_auth_comp_id 
_pdbx_struct_conn_angle.ptnr3_auth_seq_id 
_pdbx_struct_conn_angle.ptnr3_PDB_ins_code 
_pdbx_struct_conn_angle.ptnr3_symmetry 
_pdbx_struct_conn_angle.value 
_pdbx_struct_conn_angle.value_esd 
1 OE2 A A GLU 4 ? A GLU 4 ? 1_555 CO ? B CO . ? A CO 101 ? 1_655 NE2 A A HIS 7 ? A HIS 7 ? 1_555 78.6 ? 
2 OE2 A A GLU 4 ? A GLU 4 ? 1_555 CO ? B CO . ? A CO 101 ? 1_655 NE2 A A HIS 7 ? A HIS 7 ? 1_555 78.6 ? 
3 NE2 A A HIS 7 ? A HIS 7 ? 1_555 CO ? B CO . ? A CO 101 ? 1_655 NE2 A A HIS 7 ? A HIS 7 ? 1_555 0.0  ? 
# 
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  AIB A 3  A .   . .  . AIB A 3  ? 1_555 .   . .  . .     . . ALA 1  AIB Methylation 'Named protein modification' 
2  AIB A 3  B .   . .  . AIB A 3  ? 1_555 .   . .  . .     . . ALA 1  AIB Methylation 'Named protein modification' 
3  AIB A 5  A .   . .  . AIB A 5  ? 1_555 .   . .  . .     . . ALA 1  AIB Methylation 'Named protein modification' 
4  AIB A 5  B .   . .  . AIB A 5  ? 1_555 .   . .  . .     . . ALA 1  AIB Methylation 'Named protein modification' 
5  AIB A 9  A .   . .  . AIB A 9  ? 1_555 .   . .  . .     . . ALA 1  AIB Methylation 'Named protein modification' 
6  AIB A 9  B .   . .  . AIB A 9  ? 1_555 .   . .  . .     . . ALA 1  AIB Methylation 'Named protein modification' 
7  ACE A 1  A LEU A 2  A ACE A 1  ? 1_555 LEU A 2  ? 1_555 . . LEU 14 ACE None        'Terminal acetylation'       
8  ACE A 1  B LEU A 2  B ACE A 1  ? 1_555 LEU A 2  ? 1_555 . . LEU 14 ACE None        'Terminal acetylation'       
9  NH2 A 11 A LEU A 10 A NH2 A 11 ? 1_555 LEU A 10 ? 1_555 . . LEU 14 NH2 None        'Terminal amidation'         
10 NH2 A 11 B LEU A 10 B NH2 A 11 ? 1_555 LEU A 10 ? 1_555 . . LEU 14 NH2 None        'Terminal amidation'         
# 
_pdbx_entry_details.entry_id                   9MDB 
_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_
_pdbx_struct_special_symmetry.id 
_pdbx_struct_special_symmetry.PDB_model_num 
_pdbx_struct_special_symmetry.auth_asym_id 
_pdbx_struct_special_symmetry.auth_comp_id 
_pdbx_struct_special_symmetry.auth_seq_id 
_pdbx_struct_special_symmetry.PDB_ins_code 
_pdbx_struct_special_symmetry.label_asym_id 
_pdbx_struct_special_symmetry.label_comp_id 
_pdbx_struct_special_symmetry.label_seq_id 
1 1 A CO  101 ? B CO  . 
2 1 A HOH 203 ? C HOH . 
3 1 A HOH 205 ? C HOH . 
4 1 A HOH 207 ? C HOH . 
# 
loop_
_space_group_symop.id 
_space_group_symop.operation_xyz 
1 x,y,z               
2 x,-y,-z             
3 -x,y,-z+1/2         
4 -x,-y,z+1/2         
5 x+1/2,y+1/2,z       
6 x+1/2,-y+1/2,-z     
7 -x+1/2,y+1/2,-z+1/2 
8 -x+1/2,-y+1/2,z+1/2 
# 
_pdbx_distant_solvent_atoms.id                                1 
_pdbx_distant_solvent_atoms.PDB_model_num                     1 
_pdbx_distant_solvent_atoms.auth_atom_id                      O 
_pdbx_distant_solvent_atoms.label_alt_id                      A 
_pdbx_distant_solvent_atoms.auth_asym_id                      A 
_pdbx_distant_solvent_atoms.auth_comp_id                      HOH 
_pdbx_distant_solvent_atoms.auth_seq_id                       209 
_pdbx_distant_solvent_atoms.PDB_ins_code                      ? 
_pdbx_distant_solvent_atoms.neighbor_macromolecule_distance   6.09 
_pdbx_distant_solvent_atoms.neighbor_ligand_distance          . 
# 
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 
ACE C    C  N N 1   
ACE O    O  N N 2   
ACE CH3  C  N N 3   
ACE H    H  N N 4   
ACE H1   H  N N 5   
ACE H2   H  N N 6   
ACE H3   H  N N 7   
AIB N    N  N N 8   
AIB CA   C  N N 9   
AIB C    C  N N 10  
AIB O    O  N N 11  
AIB OXT  O  N N 12  
AIB CB1  C  N N 13  
AIB CB2  C  N N 14  
AIB H    H  N N 15  
AIB H2   H  N N 16  
AIB HXT  H  N N 17  
AIB HB11 H  N N 18  
AIB HB12 H  N N 19  
AIB HB13 H  N N 20  
AIB HB21 H  N N 21  
AIB HB22 H  N N 22  
AIB HB23 H  N N 23  
CO  CO   CO N N 24  
GLU N    N  N N 25  
GLU CA   C  N S 26  
GLU C    C  N N 27  
GLU O    O  N N 28  
GLU CB   C  N N 29  
GLU CG   C  N N 30  
GLU CD   C  N N 31  
GLU OE1  O  N N 32  
GLU OE2  O  N N 33  
GLU OXT  O  N N 34  
GLU H    H  N N 35  
GLU H2   H  N N 36  
GLU HA   H  N N 37  
GLU HB2  H  N N 38  
GLU HB3  H  N N 39  
GLU HG2  H  N N 40  
GLU HG3  H  N N 41  
GLU HE2  H  N N 42  
GLU HXT  H  N N 43  
HIS N    N  N N 44  
HIS CA   C  N S 45  
HIS C    C  N N 46  
HIS O    O  N N 47  
HIS CB   C  N N 48  
HIS CG   C  Y N 49  
HIS ND1  N  Y N 50  
HIS CD2  C  Y N 51  
HIS CE1  C  Y N 52  
HIS NE2  N  Y N 53  
HIS OXT  O  N N 54  
HIS H    H  N N 55  
HIS H2   H  N N 56  
HIS HA   H  N N 57  
HIS HB2  H  N N 58  
HIS HB3  H  N N 59  
HIS HD1  H  N N 60  
HIS HD2  H  N N 61  
HIS HE1  H  N N 62  
HIS HE2  H  N N 63  
HIS HXT  H  N N 64  
HOH O    O  N N 65  
HOH H1   H  N N 66  
HOH H2   H  N N 67  
LEU N    N  N N 68  
LEU CA   C  N S 69  
LEU C    C  N N 70  
LEU O    O  N N 71  
LEU CB   C  N N 72  
LEU CG   C  N N 73  
LEU CD1  C  N N 74  
LEU CD2  C  N N 75  
LEU OXT  O  N N 76  
LEU H    H  N N 77  
LEU H2   H  N N 78  
LEU HA   H  N N 79  
LEU HB2  H  N N 80  
LEU HB3  H  N N 81  
LEU HG   H  N N 82  
LEU HD11 H  N N 83  
LEU HD12 H  N N 84  
LEU HD13 H  N N 85  
LEU HD21 H  N N 86  
LEU HD22 H  N N 87  
LEU HD23 H  N N 88  
LEU HXT  H  N N 89  
NH2 N    N  N N 90  
NH2 HN1  H  N N 91  
NH2 HN2  H  N N 92  
VAL N    N  N N 93  
VAL CA   C  N S 94  
VAL C    C  N N 95  
VAL O    O  N N 96  
VAL CB   C  N N 97  
VAL CG1  C  N N 98  
VAL CG2  C  N N 99  
VAL OXT  O  N N 100 
VAL H    H  N N 101 
VAL H2   H  N N 102 
VAL HA   H  N N 103 
VAL HB   H  N N 104 
VAL HG11 H  N N 105 
VAL HG12 H  N N 106 
VAL HG13 H  N N 107 
VAL HG21 H  N N 108 
VAL HG22 H  N N 109 
VAL HG23 H  N N 110 
VAL HXT  H  N N 111 
# 
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 
ACE C   O    doub N N 1   
ACE C   CH3  sing N N 2   
ACE C   H    sing N N 3   
ACE CH3 H1   sing N N 4   
ACE CH3 H2   sing N N 5   
ACE CH3 H3   sing N N 6   
AIB N   CA   sing N N 7   
AIB N   H    sing N N 8   
AIB N   H2   sing N N 9   
AIB CA  C    sing N N 10  
AIB CA  CB1  sing N N 11  
AIB CA  CB2  sing N N 12  
AIB C   O    doub N N 13  
AIB C   OXT  sing N N 14  
AIB OXT HXT  sing N N 15  
AIB CB1 HB11 sing N N 16  
AIB CB1 HB12 sing N N 17  
AIB CB1 HB13 sing N N 18  
AIB CB2 HB21 sing N N 19  
AIB CB2 HB22 sing N N 20  
AIB CB2 HB23 sing N N 21  
GLU N   CA   sing N N 22  
GLU N   H    sing N N 23  
GLU N   H2   sing N N 24  
GLU CA  C    sing N N 25  
GLU CA  CB   sing N N 26  
GLU CA  HA   sing N N 27  
GLU C   O    doub N N 28  
GLU C   OXT  sing N N 29  
GLU CB  CG   sing N N 30  
GLU CB  HB2  sing N N 31  
GLU CB  HB3  sing N N 32  
GLU CG  CD   sing N N 33  
GLU CG  HG2  sing N N 34  
GLU CG  HG3  sing N N 35  
GLU CD  OE1  doub N N 36  
GLU CD  OE2  sing N N 37  
GLU OE2 HE2  sing N N 38  
GLU OXT HXT  sing N N 39  
HIS N   CA   sing N N 40  
HIS N   H    sing N N 41  
HIS N   H2   sing N N 42  
HIS CA  C    sing N N 43  
HIS CA  CB   sing N N 44  
HIS CA  HA   sing N N 45  
HIS C   O    doub N N 46  
HIS C   OXT  sing N N 47  
HIS CB  CG   sing N N 48  
HIS CB  HB2  sing N N 49  
HIS CB  HB3  sing N N 50  
HIS CG  ND1  sing Y N 51  
HIS CG  CD2  doub Y N 52  
HIS ND1 CE1  doub Y N 53  
HIS ND1 HD1  sing N N 54  
HIS CD2 NE2  sing Y N 55  
HIS CD2 HD2  sing N N 56  
HIS CE1 NE2  sing Y N 57  
HIS CE1 HE1  sing N N 58  
HIS NE2 HE2  sing N N 59  
HIS OXT HXT  sing N N 60  
HOH O   H1   sing N N 61  
HOH O   H2   sing N N 62  
LEU N   CA   sing N N 63  
LEU N   H    sing N N 64  
LEU N   H2   sing N N 65  
LEU CA  C    sing N N 66  
LEU CA  CB   sing N N 67  
LEU CA  HA   sing N N 68  
LEU C   O    doub N N 69  
LEU C   OXT  sing N N 70  
LEU CB  CG   sing N N 71  
LEU CB  HB2  sing N N 72  
LEU CB  HB3  sing N N 73  
LEU CG  CD1  sing N N 74  
LEU CG  CD2  sing N N 75  
LEU CG  HG   sing N N 76  
LEU CD1 HD11 sing N N 77  
LEU CD1 HD12 sing N N 78  
LEU CD1 HD13 sing N N 79  
LEU CD2 HD21 sing N N 80  
LEU CD2 HD22 sing N N 81  
LEU CD2 HD23 sing N N 82  
LEU OXT HXT  sing N N 83  
NH2 N   HN1  sing N N 84  
NH2 N   HN2  sing N N 85  
VAL N   CA   sing N N 86  
VAL N   H    sing N N 87  
VAL N   H2   sing N N 88  
VAL CA  C    sing N N 89  
VAL CA  CB   sing N N 90  
VAL CA  HA   sing N N 91  
VAL C   O    doub N N 92  
VAL C   OXT  sing N N 93  
VAL CB  CG1  sing N N 94  
VAL CB  CG2  sing N N 95  
VAL CB  HB   sing N N 96  
VAL CG1 HG11 sing N N 97  
VAL CG1 HG12 sing N N 98  
VAL CG1 HG13 sing N N 99  
VAL CG2 HG21 sing N N 100 
VAL CG2 HG22 sing N N 101 
VAL CG2 HG23 sing N N 102 
VAL OXT HXT  sing N N 103 
# 
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 of General Medical Sciences (NIH/NIGMS)' 'United States' 1R35GM15479301    1 
'Department of Energy (DOE, United States)'                                                'United States' DE-AC02-06CH11357 2 
# 
_pdbx_initial_refinement_model.id               1 
_pdbx_initial_refinement_model.entity_id_list   ? 
_pdbx_initial_refinement_model.type             'experimental model' 
_pdbx_initial_refinement_model.source_name      PDB 
_pdbx_initial_refinement_model.accession_code   7TLS 
_pdbx_initial_refinement_model.details          ? 
# 
_space_group.name_H-M_alt     'C 2 2 21' 
_space_group.name_Hall        'C 2c 2' 
_space_group.IT_number        20 
_space_group.crystal_system   orthorhombic 
_space_group.id               1 
# 
_atom_sites.entry_id                    9MDB 
_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]   0.092653 
_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]   0.032183 
_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]   0.026375 
_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.scat_dispersion_real 
_atom_type.scat_dispersion_imag 
_atom_type.scat_Cromer_Mann_a1 
_atom_type.scat_Cromer_Mann_a2 
_atom_type.scat_Cromer_Mann_a3 
_atom_type.scat_Cromer_Mann_a4 
_atom_type.scat_Cromer_Mann_b1 
_atom_type.scat_Cromer_Mann_b2 
_atom_type.scat_Cromer_Mann_b3 
_atom_type.scat_Cromer_Mann_b4 
_atom_type.scat_Cromer_Mann_c 
_atom_type.scat_source 
_atom_type.scat_dispersion_source 
C  ? ? 2.51340  1.74867 1.72398 ? 31.80534 0.44561  10.58317 ? 0.0 
;3-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
CO ? ? 14.25116 9.13684 3.55259 ? 5.36759  0.30544  48.44770 ? 0.0 
;3-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
H  ? ? 0.53795  0.34799 0.11320 ? 10.08003 29.74760 2.57510  ? 0.0 
;3-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
N  ? ? 2.99955  2.25584 1.72788 ? 23.27268 7.45433  0.31622  ? 0.0 
;3-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
O  ? ? 3.21184  3.04156 1.73156 ? 18.83700 5.90590  0.24126  ? 0.0 
;3-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
# 
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 
HETATM 1   C  C    A ACE A 1 1  ? -5.54900  -8.75800  3.74700  0.240 4.74794  ? 1   ACE A C    1 
HETATM 2   C  C    B ACE A 1 1  ? -5.54600  -8.69000  3.20500  0.760 5.79280  ? 1   ACE A C    1 
HETATM 3   O  O    A ACE A 1 1  ? -4.78800  -7.74800  3.94200  0.240 5.21905  ? 1   ACE A O    1 
HETATM 4   O  O    B ACE A 1 1  ? -4.86300  -7.62300  3.35200  0.760 5.84807  ? 1   ACE A O    1 
HETATM 5   C  CH3  A ACE A 1 1  ? -4.98900  -10.07000 4.27800  0.240 4.56000  ? 1   ACE A CH3  1 
HETATM 6   C  CH3  B ACE A 1 1  ? -4.87100  -9.99200  3.60700  0.760 6.70000  ? 1   ACE A CH3  1 
HETATM 7   H  H1   A ACE A 1 1  ? -5.30700  -10.23500 5.17900  0.240 5.47000  ? 1   ACE A H1   1 
HETATM 8   H  H1   B ACE A 1 1  ? -4.92000  -10.11900 4.56700  0.760 8.04000  ? 1   ACE A H1   1 
HETATM 9   H  H2   A ACE A 1 1  ? -4.02000  -10.04400 4.29500  0.240 5.47000  ? 1   ACE A H2   1 
HETATM 10  H  H2   B ACE A 1 1  ? -3.93600  -9.98400  3.34700  0.760 8.04000  ? 1   ACE A H2   1 
HETATM 11  H  H3   A ACE A 1 1  ? -5.26600  -10.81000 3.71500  0.240 5.47000  ? 1   ACE A H3   1 
HETATM 12  H  H3   B ACE A 1 1  ? -5.30200  -10.74600 3.17500  0.760 8.04000  ? 1   ACE A H3   1 
ATOM   13  N  N    A LEU A 1 2  ? -6.60800  -8.67500  2.79200  0.590 4.91638  ? 2   LEU A N    1 
ATOM   14  N  N    B LEU A 1 2  ? -6.93700  -8.72500  2.89200  0.410 5.46644  ? 2   LEU A N    1 
ATOM   15  C  CA   A LEU A 1 2  ? -7.27500  -7.51200  2.24100  0.590 5.02692  ? 2   LEU A CA   1 
ATOM   16  C  CA   B LEU A 1 2  ? -7.48800  -7.49300  2.36000  0.410 6.05336  ? 2   LEU A CA   1 
ATOM   17  C  C    A LEU A 1 2  ? -7.32700  -6.38600  3.26700  0.590 4.45580  ? 2   LEU A C    1 
ATOM   18  C  C    B LEU A 1 2  ? -7.45300  -6.36400  3.39000  0.410 6.14021  ? 2   LEU A C    1 
ATOM   19  O  O    A LEU A 1 2  ? -6.98600  -5.24300  2.97400  0.590 4.49001  ? 2   LEU A O    1 
ATOM   20  O  O    B LEU A 1 2  ? -6.97300  -5.26500  3.10500  0.410 5.78490  ? 2   LEU A O    1 
ATOM   21  C  CB   A LEU A 1 2  ? -8.68700  -7.90000  1.80700  0.590 5.61120  ? 2   LEU A CB   1 
ATOM   22  C  CB   B LEU A 1 2  ? -8.91000  -7.75000  1.88700  0.410 6.26917  ? 2   LEU A CB   1 
ATOM   23  C  CG   A LEU A 1 2  ? -9.55400  -6.79600  1.22000  0.590 6.63501  ? 2   LEU A CG   1 
ATOM   24  C  CG   B LEU A 1 2  ? -9.65700  -6.56200  1.30600  0.410 6.52710  ? 2   LEU A CG   1 
ATOM   25  C  CD1  A LEU A 1 2  ? -8.93500  -6.23700  -0.06100 0.590 8.14045  ? 2   LEU A CD1  1 
ATOM   26  C  CD1  B LEU A 1 2  ? -8.93000  -5.98100  0.10100  0.410 7.43510  ? 2   LEU A CD1  1 
ATOM   27  C  CD2  A LEU A 1 2  ? -10.93800 -7.34400  0.96000  0.590 6.62711  ? 2   LEU A CD2  1 
ATOM   28  C  CD2  B LEU A 1 2  ? -11.04700 -7.00100  0.91600  0.410 7.24824  ? 2   LEU A CD2  1 
ATOM   29  H  H    A LEU A 1 2  ? -6.82600  -9.41500  2.41300  0.240 5.90000  ? 2   LEU A H    1 
ATOM   30  H  H    B LEU A 1 2  ? -7.17300  -9.43000  2.45900  0.760 6.56000  ? 2   LEU A H    1 
ATOM   31  H  HA   A LEU A 1 2  ? -6.79100  -7.18400  1.46700  0.590 6.03000  ? 2   LEU A HA   1 
ATOM   32  H  HA   B LEU A 1 2  ? -6.95500  -7.19400  1.60700  0.410 7.27000  ? 2   LEU A HA   1 
ATOM   33  H  HB2  A LEU A 1 2  ? -8.61200  -8.59100  1.13000  0.590 6.73000  ? 2   LEU A HB2  1 
ATOM   34  H  HB2  B LEU A 1 2  ? -8.87900  -8.43200  1.19800  0.410 7.52000  ? 2   LEU A HB2  1 
ATOM   35  H  HB3  A LEU A 1 2  ? -9.15400  -8.24500  2.58300  0.590 6.73000  ? 2   LEU A HB3  1 
ATOM   36  H  HB3  B LEU A 1 2  ? -9.42600  -8.06800  2.64500  0.410 7.52000  ? 2   LEU A HB3  1 
ATOM   37  H  HG   A LEU A 1 2  ? -9.61900  -6.05800  1.84700  0.590 7.96000  ? 2   LEU A HG   1 
ATOM   38  H  HG   B LEU A 1 2  ? -9.71000  -5.85900  1.97200  0.410 7.83000  ? 2   LEU A HG   1 
ATOM   39  H  HD11 A LEU A 1 2  ? -9.54900  -5.59700  -0.45500 0.590 9.77000  ? 2   LEU A HD11 1 
ATOM   40  H  HD11 B LEU A 1 2  ? -9.45200  -5.24700  -0.25800 0.410 8.92000  ? 2   LEU A HD11 1 
ATOM   41  H  HD12 A LEU A 1 2  ? -8.09700  -5.79900  0.15800  0.590 9.77000  ? 2   LEU A HD12 1 
ATOM   42  H  HD12 B LEU A 1 2  ? -8.05800  -5.66100  0.38200  0.410 8.92000  ? 2   LEU A HD12 1 
ATOM   43  H  HD13 A LEU A 1 2  ? -8.77500  -6.96700  -0.67900 0.590 9.77000  ? 2   LEU A HD13 1 
ATOM   44  H  HD13 B LEU A 1 2  ? -8.82700  -6.67300  -0.57000 0.410 8.92000  ? 2   LEU A HD13 1 
ATOM   45  H  HD21 A LEU A 1 2  ? -11.45100 -6.68600  0.46600  0.590 7.95000  ? 2   LEU A HD21 1 
ATOM   46  H  HD21 B LEU A 1 2  ? -11.48600 -6.27700  0.44300  0.410 8.70000  ? 2   LEU A HD21 1 
ATOM   47  H  HD22 A LEU A 1 2  ? -10.86200 -8.16100  0.44200  0.590 7.95000  ? 2   LEU A HD22 1 
ATOM   48  H  HD22 B LEU A 1 2  ? -10.98200 -7.78100  0.34200  0.410 8.70000  ? 2   LEU A HD22 1 
ATOM   49  H  HD23 A LEU A 1 2  ? -11.36900 -7.53000  1.80900  0.590 7.95000  ? 2   LEU A HD23 1 
ATOM   50  H  HD23 B LEU A 1 2  ? -11.54500 -7.22200  1.71900  0.410 8.70000  ? 2   LEU A HD23 1 
HETATM 51  N  N    A AIB A 1 3  ? -7.81100  -6.69800  4.46300  0.550 4.72425  ? 3   AIB A N    1 
HETATM 52  N  N    B AIB A 1 3  ? -7.99800  -6.62500  4.57400  0.450 6.28496  ? 3   AIB A N    1 
HETATM 53  C  CA   A AIB A 1 3  ? -8.01000  -5.68800  5.48200  0.550 6.14284  ? 3   AIB A CA   1 
HETATM 54  C  CA   B AIB A 1 3  ? -8.00200  -5.64700  5.65600  0.450 5.98230  ? 3   AIB A CA   1 
HETATM 55  C  C    A AIB A 1 3  ? -6.67200  -4.99200  5.82100  0.550 6.24285  ? 3   AIB A C    1 
HETATM 56  C  C    B AIB A 1 3  ? -6.64900  -4.93500  5.78300  0.450 5.87702  ? 3   AIB A C    1 
HETATM 57  O  O    A AIB A 1 3  ? -6.59000  -3.77800  5.92200  0.550 6.51394  ? 3   AIB A O    1 
HETATM 58  O  O    B AIB A 1 3  ? -6.49700  -3.72200  5.76300  0.450 6.01388  ? 3   AIB A O    1 
HETATM 59  C  CB1  A AIB A 1 3  ? -9.02300  -4.63300  4.98500  0.550 5.89544  ? 3   AIB A CB1  1 
HETATM 60  C  CB1  B AIB A 1 3  ? -9.04300  -4.56800  5.40400  0.450 6.24549  ? 3   AIB A CB1  1 
HETATM 61  C  CB2  A AIB A 1 3  ? -8.56400  -6.35700  6.75700  0.550 7.81409  ? 3   AIB A CB2  1 
HETATM 62  C  CB2  B AIB A 1 3  ? -8.29600  -6.31900  7.01200  0.450 7.85621  ? 3   AIB A CB2  1 
HETATM 63  H  H    A AIB A 1 3  ? -7.75400  -7.60800  4.87700  0.590 5.67000  ? 3   AIB A H    1 
HETATM 64  H  H    B AIB A 1 3  ? -8.71500  -7.30700  4.72500  0.410 7.54000  ? 3   AIB A H    1 
HETATM 65  H  HB11 A AIB A 1 3  ? -9.94700  -5.14200  4.62100  0.550 7.07000  ? 3   AIB A HB11 1 
HETATM 66  H  HB11 B AIB A 1 3  ? -10.06300 -5.02100  5.40500  0.450 7.49000  ? 3   AIB A HB11 1 
HETATM 67  H  HB12 A AIB A 1 3  ? -8.57400  -4.04400  4.15000  0.550 7.07000  ? 3   AIB A HB12 1 
HETATM 68  H  HB12 B AIB A 1 3  ? -8.85600  -4.08800  4.41400  0.450 7.49000  ? 3   AIB A HB12 1 
HETATM 69  H  HB13 A AIB A 1 3  ? -9.28800  -3.94300  5.82100  0.550 7.07000  ? 3   AIB A HB13 1 
HETATM 70  H  HB13 B AIB A 1 3  ? -8.98400  -3.79300  6.20500  0.450 7.49000  ? 3   AIB A HB13 1 
HETATM 71  H  HB21 A AIB A 1 3  ? -8.74900  -5.57200  7.53000  0.550 9.38000  ? 3   AIB A HB21 1 
HETATM 72  H  HB21 B AIB A 1 3  ? -8.24300  -5.54900  7.82000  0.450 9.43000  ? 3   AIB A HB21 1 
HETATM 73  H  HB22 A AIB A 1 3  ? -7.81600  -7.09400  7.13700  0.550 9.38000  ? 3   AIB A HB22 1 
HETATM 74  H  HB22 B AIB A 1 3  ? -7.53600  -7.11600  7.19700  0.450 9.43000  ? 3   AIB A HB22 1 
HETATM 75  H  HB23 A AIB A 1 3  ? -9.52000  -6.87900  6.50900  0.550 9.38000  ? 3   AIB A HB23 1 
HETATM 76  H  HB23 B AIB A 1 3  ? -9.31900  -6.76800  6.98300  0.450 9.43000  ? 3   AIB A HB23 1 
ATOM   77  N  N    A GLU A 1 4  ? -5.60300  -5.78100  6.01700  0.580 6.27970  ? 4   GLU A N    1 
ATOM   78  N  N    B GLU A 1 4  ? -5.62300  -5.77000  5.91000  0.260 6.19811  ? 4   GLU A N    1 
ATOM   79  N  N    C GLU A 1 4  ? -5.90400  -5.64000  5.76500  0.160 15.00969 ? 4   GLU A N    1 
ATOM   80  C  CA   A GLU A 1 4  ? -4.28700  -5.20200  6.32700  0.580 7.56933  ? 4   GLU A CA   1 
ATOM   81  C  CA   B GLU A 1 4  ? -4.25300  -5.32100  6.11000  0.260 6.68501  ? 4   GLU A CA   1 
ATOM   82  C  CA   C GLU A 1 4  ? -4.64000  -5.12400  6.27400  0.160 15.09655 ? 4   GLU A CA   1 
ATOM   83  C  C    A GLU A 1 4  ? -3.78500  -4.37400  5.17300  0.580 6.35076  ? 4   GLU A C    1 
ATOM   84  C  C    B GLU A 1 4  ? -3.74600  -4.43700  4.95700  0.260 5.51382  ? 4   GLU A C    1 
ATOM   85  C  C    C GLU A 1 4  ? -3.84500  -4.44400  5.16000  0.160 15.02022 ? 4   GLU A C    1 
ATOM   86  O  O    A GLU A 1 4  ? -3.27700  -3.27100  5.36700  0.580 6.94557  ? 4   GLU A O    1 
ATOM   87  O  O    B GLU A 1 4  ? -3.27700  -3.31200  5.16500  0.260 6.23496  ? 4   GLU A O    1 
ATOM   88  O  O    C GLU A 1 4  ? -3.28300  -3.36400  5.35600  0.160 15.16234 ? 4   GLU A O    1 
ATOM   89  C  CB   A GLU A 1 4  ? -3.21600  -6.26600  6.63500  0.580 7.30614  ? 4   GLU A CB   1 
ATOM   90  C  CB   B GLU A 1 4  ? -3.37100  -6.56200  6.26500  0.260 8.57208  ? 4   GLU A CB   1 
ATOM   91  C  CB   C GLU A 1 4  ? -3.81100  -6.25300  6.89400  0.160 15.29657 ? 4   GLU A CB   1 
ATOM   92  C  CG   A GLU A 1 4  ? -1.74500  -5.71600  6.67900  0.580 6.44814  ? 4   GLU A CG   1 
ATOM   93  C  CG   B GLU A 1 4  ? -1.92100  -6.28700  6.53600  0.260 10.81182 ? 4   GLU A CG   1 
ATOM   94  C  CG   C GLU A 1 4  ? -2.53200  -5.78000  7.55800  0.160 15.58345 ? 4   GLU A CG   1 
ATOM   95  C  CD   A GLU A 1 4  ? -1.43800  -4.87100  7.91400  0.580 6.97189  ? 4   GLU A CD   1 
ATOM   96  C  CD   B GLU A 1 4  ? -1.06300  -7.48800  6.23500  0.260 12.53835 ? 4   GLU A CD   1 
ATOM   97  C  CD   C GLU A 1 4  ? -1.75500  -6.90700  8.20500  0.160 16.04403 ? 4   GLU A CD   1 
ATOM   98  O  OE1  A GLU A 1 4  ? -2.18800  -4.97400  8.90100  0.580 8.51944  ? 4   GLU A OE1  1 
ATOM   99  O  OE1  B GLU A 1 4  ? -1.22300  -8.52200  6.91700  0.260 13.24369 ? 4   GLU A OE1  1 
ATOM   100 O  OE1  C GLU A 1 4  ? -2.30400  -7.57500  9.10700  0.160 15.90454 ? 4   GLU A OE1  1 
ATOM   101 O  OE2  A GLU A 1 4  ? -0.44200  -4.12400  7.90000  0.580 7.21139  ? 4   GLU A OE2  1 
ATOM   102 O  OE2  B GLU A 1 4  ? -0.24900  -7.39600  5.29300  0.260 13.04630 ? 4   GLU A OE2  1 
ATOM   103 O  OE2  C GLU A 1 4  ? -0.59100  -7.12100  7.80900  0.160 16.40986 ? 4   GLU A OE2  1 
ATOM   104 H  H    A GLU A 1 4  ? -5.61600  -6.64000  5.97500  0.580 7.54000  ? 4   GLU A H    1 
ATOM   105 H  H    B GLU A 1 4  ? -5.69800  -6.62600  5.88400  0.260 7.44000  ? 4   GLU A H    1 
ATOM   106 H  H    C GLU A 1 4  ? -6.50000  -5.76200  6.37300  0.160 18.01000 ? 4   GLU A H    1 
ATOM   107 H  HA   A GLU A 1 4  ? -4.40400  -4.65800  7.12200  0.580 9.08000  ? 4   GLU A HA   1 
ATOM   108 H  HA   B GLU A 1 4  ? -4.19900  -4.77100  6.90700  0.260 8.02000  ? 4   GLU A HA   1 
ATOM   109 H  HA   C GLU A 1 4  ? -4.81900  -4.46700  6.96400  0.160 18.11000 ? 4   GLU A HA   1 
ATOM   110 H  HB2  A GLU A 1 4  ? -3.40900  -6.65700  7.50100  0.580 8.77000  ? 4   GLU A HB2  1 
ATOM   111 H  HB2  B GLU A 1 4  ? -3.71000  -7.08700  7.00700  0.260 10.29000 ? 4   GLU A HB2  1 
ATOM   112 H  HB2  C GLU A 1 4  ? -4.34800  -6.69800  7.56800  0.160 18.35000 ? 4   GLU A HB2  1 
ATOM   113 H  HB3  A GLU A 1 4  ? -3.25300  -6.94900  5.94700  0.580 8.77000  ? 4   GLU A HB3  1 
ATOM   114 H  HB3  B GLU A 1 4  ? -3.42100  -7.07700  5.44500  0.260 10.29000 ? 4   GLU A HB3  1 
ATOM   115 H  HB3  C GLU A 1 4  ? -3.56800  -6.88000  6.19500  0.160 18.35000 ? 4   GLU A HB3  1 
ATOM   116 H  HG2  A GLU A 1 4  ? -1.13100  -6.46800  6.67600  0.580 7.74000  ? 4   GLU A HG2  1 
ATOM   117 H  HG2  B GLU A 1 4  ? -1.62400  -5.55200  5.97600  0.260 12.98000 ? 4   GLU A HG2  1 
ATOM   118 H  HG2  C GLU A 1 4  ? -1.96200  -5.36900  6.89000  0.160 18.70000 ? 4   GLU A HG2  1 
ATOM   119 H  HG3  A GLU A 1 4  ? -1.59500  -5.16200  5.89700  0.580 7.74000  ? 4   GLU A HG3  1 
ATOM   120 H  HG3  B GLU A 1 4  ? -1.80700  -6.05700  7.47100  0.260 12.98000 ? 4   GLU A HG3  1 
ATOM   121 H  HG3  C GLU A 1 4  ? -2.75300  -5.13500  8.24800  0.160 18.70000 ? 4   GLU A HG3  1 
HETATM 122 N  N    A AIB A 1 5  ? -3.91100  -4.91500  3.97700  0.650 5.82701  ? 5   AIB A N    1 
HETATM 123 N  N    B AIB A 1 5  ? -3.82200  -4.97700  3.74200  0.350 4.75583  ? 5   AIB A N    1 
HETATM 124 C  CA   A AIB A 1 5  ? -3.38900  -4.24400  2.83400  0.650 5.87439  ? 5   AIB A CA   1 
HETATM 125 C  CA   B AIB A 1 5  ? -3.45500  -4.25000  2.53500  0.350 5.13746  ? 5   AIB A CA   1 
HETATM 126 C  C    A AIB A 1 5  ? -3.96000  -2.82700  2.76100  0.650 4.97165  ? 5   AIB A C    1 
HETATM 127 C  C    B AIB A 1 5  ? -4.00400  -2.82000  2.49800  0.350 5.51382  ? 5   AIB A C    1 
HETATM 128 O  O    A AIB A 1 5  ? -3.26000  -1.83300  2.60500  0.650 5.59014  ? 5   AIB A O    1 
HETATM 129 O  O    B AIB A 1 5  ? -3.32000  -1.82900  2.20400  0.350 5.75332  ? 5   AIB A O    1 
HETATM 130 C  CB1  A AIB A 1 5  ? -1.85300  -4.19200  2.91100  0.650 6.22180  ? 5   AIB A CB1  1 
HETATM 131 C  CB1  B AIB A 1 5  ? -1.93400  -4.11700  2.34700  0.350 5.64278  ? 5   AIB A CB1  1 
HETATM 132 C  CB2  A AIB A 1 5  ? -3.77500  -5.00300  1.55600  0.650 5.89018  ? 5   AIB A CB2  1 
HETATM 133 C  CB2  B AIB A 1 5  ? -3.99900  -4.97300  1.29200  0.350 5.53224  ? 5   AIB A CB2  1 
HETATM 134 H  H    A AIB A 1 5  ? -4.61100  -5.58300  3.72000  0.580 6.99000  ? 5   AIB A H    1 
HETATM 135 H  H    B AIB A 1 5  ? -3.78900  -5.96200  3.56600  0.260 5.71000  ? 5   AIB A H    1 
HETATM 136 H  HB11 A AIB A 1 5  ? -1.44000  -5.22900  2.89800  0.650 7.46000  ? 5   AIB A HB11 1 
HETATM 137 H  HB11 B AIB A 1 5  ? -1.46400  -5.13000  2.35500  0.350 6.77000  ? 5   AIB A HB11 1 
HETATM 138 H  HB12 A AIB A 1 5  ? -1.54000  -3.68300  3.85400  0.650 7.46000  ? 5   AIB A HB12 1 
HETATM 139 H  HB12 B AIB A 1 5  ? -1.50400  -3.50600  3.17600  0.350 6.77000  ? 5   AIB A HB12 1 
HETATM 140 H  HB13 A AIB A 1 5  ? -1.45100  -3.62600  2.03700  0.650 7.46000  ? 5   AIB A HB13 1 
HETATM 141 H  HB13 B AIB A 1 5  ? -1.71700  -3.61900  1.37200  0.350 6.77000  ? 5   AIB A HB13 1 
HETATM 142 H  HB21 A AIB A 1 5  ? -3.29600  -4.50600  0.67700  0.650 7.07000  ? 5   AIB A HB21 1 
HETATM 143 H  HB21 B AIB A 1 5  ? -3.68200  -4.41600  0.37700  0.350 6.64000  ? 5   AIB A HB21 1 
HETATM 144 H  HB22 A AIB A 1 5  ? -4.88600  -4.98700  1.44300  0.650 7.07000  ? 5   AIB A HB22 1 
HETATM 145 H  HB22 B AIB A 1 5  ? -5.11400  -5.00700  1.34800  0.350 6.64000  ? 5   AIB A HB22 1 
HETATM 146 H  HB23 A AIB A 1 5  ? -3.41600  -6.05800  1.63600  0.650 7.07000  ? 5   AIB A HB23 1 
HETATM 147 H  HB23 B AIB A 1 5  ? -3.58900  -6.01200  1.26500  0.350 6.64000  ? 5   AIB A HB23 1 
ATOM   148 N  N    A LEU A 1 6  ? -5.28000  -2.74500  2.89100  0.530 4.56897  ? 6   LEU A N    1 
ATOM   149 N  N    B LEU A 1 6  ? -5.29900  -2.72800  2.80300  0.470 4.58213  ? 6   LEU A N    1 
ATOM   150 C  CA   A LEU A 1 6  ? -5.93100  -1.46500  2.75500  0.530 4.77689  ? 6   LEU A CA   1 
ATOM   151 C  CA   B LEU A 1 6  ? -5.97700  -1.44400  2.76200  0.470 4.55318  ? 6   LEU A CA   1 
ATOM   152 C  C    A LEU A 1 6  ? -5.68100  -0.57900  3.98300  0.530 4.52159  ? 6   LEU A C    1 
ATOM   153 C  C    B LEU A 1 6  ? -5.55000  -0.53900  3.92300  0.470 4.26893  ? 6   LEU A C    1 
ATOM   154 O  O    A LEU A 1 6  ? -5.47000  0.62600   3.85200  0.530 4.89532  ? 6   LEU A O    1 
ATOM   155 O  O    B LEU A 1 6  ? -5.25500  0.64300   3.72900  0.470 4.67161  ? 6   LEU A O    1 
ATOM   156 C  CB   A LEU A 1 6  ? -7.42900  -1.63800  2.50600  0.530 5.74806  ? 6   LEU A CB   1 
ATOM   157 C  CB   B LEU A 1 6  ? -7.49700  -1.60800  2.78200  0.470 4.62687  ? 6   LEU A CB   1 
ATOM   158 C  CG   A LEU A 1 6  ? -7.79500  -2.49700  1.29400  0.530 6.53499  ? 6   LEU A CG   1 
ATOM   159 C  CG   B LEU A 1 6  ? -8.11300  -2.35400  1.60400  0.470 5.58751  ? 6   LEU A CG   1 
ATOM   160 C  CD1  A LEU A 1 6  ? -9.28800  -2.43700  1.07000  0.530 7.71408  ? 6   LEU A CD1  1 
ATOM   161 C  CD1  B LEU A 1 6  ? -9.60000  -2.54300  1.83700  0.470 6.13495  ? 6   LEU A CD1  1 
ATOM   162 C  CD2  A LEU A 1 6  ? -7.04900  -2.09000  0.04500  0.530 7.59302  ? 6   LEU A CD2  1 
ATOM   163 C  CD2  B LEU A 1 6  ? -7.88700  -1.64000  0.27700  0.470 6.89030  ? 6   LEU A CD2  1 
ATOM   164 H  H    A LEU A 1 6  ? -5.80300  -3.40800  3.05400  0.650 5.48000  ? 6   LEU A H    1 
ATOM   165 H  H    B LEU A 1 6  ? -5.79700  -3.39000  3.03300  0.350 5.50000  ? 6   LEU A H    1 
ATOM   166 H  HA   A LEU A 1 6  ? -5.56000  -1.00600  1.98500  0.530 5.73000  ? 6   LEU A HA   1 
ATOM   167 H  HA   B LEU A 1 6  ? -5.73100  -1.01300  1.92900  0.470 5.46000  ? 6   LEU A HA   1 
ATOM   168 H  HB2  A LEU A 1 6  ? -7.82200  -2.05800  3.28800  0.530 6.90000  ? 6   LEU A HB2  1 
ATOM   169 H  HB2  B LEU A 1 6  ? -7.73700  -2.09500  3.58600  0.470 5.55000  ? 6   LEU A HB2  1 
ATOM   170 H  HB3  A LEU A 1 6  ? -7.81900  -0.76100  2.36900  0.530 6.90000  ? 6   LEU A HB3  1 
ATOM   171 H  HB3  B LEU A 1 6  ? -7.89500  -0.72300  2.80000  0.470 5.55000  ? 6   LEU A HB3  1 
ATOM   172 H  HG   A LEU A 1 6  ? -7.53100  -3.41200  1.47500  0.530 7.84000  ? 6   LEU A HG   1 
ATOM   173 H  HG   B LEU A 1 6  ? -7.67700  -3.21800  1.53800  0.470 6.70000  ? 6   LEU A HG   1 
ATOM   174 H  HD11 A LEU A 1 6  ? -9.50700  -2.93300  0.26500  0.530 9.26000  ? 6   LEU A HD11 1 
ATOM   175 H  HD11 B LEU A 1 6  ? -9.96600  -3.08700  1.12200  0.470 7.36000  ? 6   LEU A HD11 1 
ATOM   176 H  HD12 A LEU A 1 6  ? -9.73800  -2.83100  1.83400  0.530 9.26000  ? 6   LEU A HD12 1 
ATOM   177 H  HD12 B LEU A 1 6  ? -9.73200  -2.98700  2.69000  0.470 7.36000  ? 6   LEU A HD12 1 
ATOM   178 H  HD13 A LEU A 1 6  ? -9.55500  -1.51000  0.97000  0.530 9.26000  ? 6   LEU A HD13 1 
ATOM   179 H  HD13 B LEU A 1 6  ? -10.03100 -1.67500  1.84600  0.470 7.36000  ? 6   LEU A HD13 1 
ATOM   180 H  HD21 A LEU A 1 6  ? -7.38600  -2.60300  -0.70500 0.530 9.11000  ? 6   LEU A HD21 1 
ATOM   181 H  HD21 B LEU A 1 6  ? -8.35900  -2.11700  -0.42300 0.470 8.27000  ? 6   LEU A HD21 1 
ATOM   182 H  HD22 A LEU A 1 6  ? -7.19000  -1.14300  -0.11200 0.530 9.11000  ? 6   LEU A HD22 1 
ATOM   183 H  HD22 B LEU A 1 6  ? -8.22400  -0.73300  0.34500  0.470 8.27000  ? 6   LEU A HD22 1 
ATOM   184 H  HD23 A LEU A 1 6  ? -6.10400  -2.26800  0.17000  0.530 9.11000  ? 6   LEU A HD23 1 
ATOM   185 H  HD23 B LEU A 1 6  ? -6.93600  -1.62500  0.08400  0.470 8.27000  ? 6   LEU A HD23 1 
ATOM   186 N  N    A HIS A 1 7  ? -5.73900  -1.16000  5.18200  0.530 5.24537  ? 7   HIS A N    1 
ATOM   187 N  N    B HIS A 1 7  ? -5.51800  -1.08900  5.13600  0.470 4.76110  ? 7   HIS A N    1 
ATOM   188 C  CA   A HIS A 1 7  ? -5.51200  -0.35300  6.37000  0.530 5.61120  ? 7   HIS A CA   1 
ATOM   189 C  CA   B HIS A 1 7  ? -5.16500  -0.28000  6.29500  0.470 5.42170  ? 7   HIS A CA   1 
ATOM   190 C  C    A HIS A 1 7  ? -4.10600  0.28000   6.33900  0.530 6.11915  ? 7   HIS A C    1 
ATOM   191 C  C    B HIS A 1 7  ? -3.81100  0.35400   6.13100  0.470 6.15337  ? 7   HIS A C    1 
ATOM   192 O  O    A HIS A 1 7  ? -3.92000  1.40800   6.81000  0.530 6.24022  ? 7   HIS A O    1 
ATOM   193 O  O    B HIS A 1 7  ? -3.61200  1.53700   6.42700  0.470 5.89808  ? 7   HIS A O    1 
ATOM   194 C  CB   A HIS A 1 7  ? -5.76000  -1.18700  7.65100  0.530 4.65845  ? 7   HIS A CB   1 
ATOM   195 C  CB   B HIS A 1 7  ? -5.08900  -1.15300  7.53100  0.470 5.32959  ? 7   HIS A CB   1 
ATOM   196 C  CG   A HIS A 1 7  ? -7.19000  -1.23800  8.14500  0.530 4.66635  ? 7   HIS A CG   1 
ATOM   197 C  CG   B HIS A 1 7  ? -6.42000  -1.39100  8.14700  0.470 5.53751  ? 7   HIS A CG   1 
ATOM   198 N  ND1  A HIS A 1 7  ? -7.83800  -0.13500  8.66600  0.530 5.50592  ? 7   HIS A ND1  1 
ATOM   199 N  ND1  B HIS A 1 7  ? -6.80000  -2.60900  8.66000  0.470 6.55868  ? 7   HIS A ND1  1 
ATOM   200 C  CD2  A HIS A 1 7  ? -8.03100  -2.29000  8.34500  0.530 5.62699  ? 7   HIS A CD2  1 
ATOM   201 C  CD2  B HIS A 1 7  ? -7.46900  -0.55600  8.32400  0.470 5.91913  ? 7   HIS A CD2  1 
ATOM   202 C  CE1  A HIS A 1 7  ? -9.04000  -0.49500  9.07700  0.530 5.55856  ? 7   HIS A CE1  1 
ATOM   203 C  CE1  B HIS A 1 7  ? -8.03300  -2.51600  9.12400  0.470 7.26140  ? 7   HIS A CE1  1 
ATOM   204 N  NE2  A HIS A 1 7  ? -9.18600  -1.79600  8.90200  0.530 5.43223  ? 7   HIS A NE2  1 
ATOM   205 N  NE2  B HIS A 1 7  ? -8.46400  -1.28500  8.92700  0.470 6.71396  ? 7   HIS A NE2  1 
ATOM   206 H  H    A HIS A 1 7  ? -5.90200  -1.99200  5.32600  0.530 6.29000  ? 7   HIS A H    1 
ATOM   207 H  H    B HIS A 1 7  ? -5.69300  -1.91300  5.31000  0.470 5.71000  ? 7   HIS A H    1 
ATOM   208 H  HA   A HIS A 1 7  ? -6.15400  0.37400   6.40300  0.530 6.73000  ? 7   HIS A HA   1 
ATOM   209 H  HA   B HIS A 1 7  ? -5.85000  0.40000   6.39100  0.470 6.51000  ? 7   HIS A HA   1 
ATOM   210 H  HB2  A HIS A 1 7  ? -5.48500  -2.10100  7.47600  0.530 5.59000  ? 7   HIS A HB2  1 
ATOM   211 H  HB2  B HIS A 1 7  ? -4.71200  -2.01300  7.28800  0.470 6.40000  ? 7   HIS A HB2  1 
ATOM   212 H  HB3  A HIS A 1 7  ? -5.22300  -0.81100  8.36600  0.530 5.59000  ? 7   HIS A HB3  1 
ATOM   213 H  HB3  B HIS A 1 7  ? -4.52600  -0.71900  8.19100  0.470 6.40000  ? 7   HIS A HB3  1 
ATOM   214 H  HD2  A HIS A 1 7  ? -7.85600  -3.18000  8.14200  0.530 6.75000  ? 7   HIS A HD2  1 
ATOM   215 H  HD2  B HIS A 1 7  ? -7.50800  0.34100   8.08400  0.470 7.10000  ? 7   HIS A HD2  1 
ATOM   216 H  HE1  A HIS A 1 7  ? -9.68200  0.07600   9.43400  0.530 6.67000  ? 7   HIS A HE1  1 
ATOM   217 H  HE1  B HIS A 1 7  ? -8.51600  -3.20400  9.52200  0.470 8.72000  ? 7   HIS A HE1  1 
ATOM   218 N  N    A VAL A 1 8  ? -3.12200  -0.38900  5.73600  0.270 6.16127  ? 8   VAL A N    1 
ATOM   219 N  N    B VAL A 1 8  ? -2.84900  -0.45400  5.77200  0.490 6.96662  ? 8   VAL A N    1 
ATOM   220 N  N    C VAL A 1 8  ? -2.80000  -0.32300  5.58300  0.240 9.87750  ? 8   VAL A N    1 
ATOM   221 C  CA   A VAL A 1 8  ? -1.77000  0.19500   5.56200  0.270 6.50868  ? 8   VAL A CA   1 
ATOM   222 C  CA   B VAL A 1 8  ? -1.51200  0.00000   5.79000  0.490 6.82977  ? 8   VAL A CA   1 
ATOM   223 C  CA   C VAL A 1 8  ? -1.49400  0.30700   5.43100  0.240 9.36428  ? 8   VAL A CA   1 
ATOM   224 C  C    A VAL A 1 8  ? -1.68600  1.25300   4.44100  0.270 6.62448  ? 8   VAL A C    1 
ATOM   225 C  C    B VAL A 1 8  ? -1.43700  1.08000   4.73200  0.490 6.38234  ? 8   VAL A C    1 
ATOM   226 C  C    C VAL A 1 8  ? -1.51500  1.30200   4.27000  0.240 8.78000  ? 8   VAL A C    1 
ATOM   227 O  O    A VAL A 1 8  ? -1.08400  2.31700   4.60900  0.270 7.58775  ? 8   VAL A O    1 
ATOM   228 O  O    B VAL A 1 8  ? -0.89800  2.15100   4.97800  0.490 6.75607  ? 8   VAL A O    1 
ATOM   229 O  O    C VAL A 1 8  ? -0.91500  2.37700   4.33900  0.240 8.57208  ? 8   VAL A O    1 
ATOM   230 C  CB   A VAL A 1 8  ? -0.72200  -0.90500  5.35700  0.270 8.04570  ? 8   VAL A CB   1 
ATOM   231 C  CB   B VAL A 1 8  ? -0.56300  -1.16800  5.58600  0.490 7.80620  ? 8   VAL A CB   1 
ATOM   232 C  CB   C VAL A 1 8  ? -0.38100  -0.75000  5.26400  0.240 10.20122 ? 8   VAL A CB   1 
ATOM   233 C  CG1  A VAL A 1 8  ? 0.66000   -0.30700  5.07800  0.270 7.89042  ? 8   VAL A CG1  1 
ATOM   234 C  CG1  B VAL A 1 8  ? 0.85100   -0.66500  5.47900  0.490 8.43785  ? 8   VAL A CG1  1 
ATOM   235 C  CG1  C VAL A 1 8  ? -0.58100  -1.55200  3.98300  0.240 10.68812 ? 8   VAL A CG1  1 
ATOM   236 C  CG2  A VAL A 1 8  ? -0.66800  -1.76000  6.57000  0.270 8.60366  ? 8   VAL A CG2  1 
ATOM   237 C  CG2  B VAL A 1 8  ? -0.71900  -2.14900  6.73900  0.490 8.08518  ? 8   VAL A CG2  1 
ATOM   238 C  CG2  C VAL A 1 8  ? 0.98600   -0.08900  5.28900  0.240 10.11174 ? 8   VAL A CG2  1 
ATOM   239 H  H    A VAL A 1 8  ? -3.20200  -1.18300  5.41600  0.270 7.39000  ? 8   VAL A H    1 
ATOM   240 H  H    B VAL A 1 8  ? -2.95600  -1.26800  5.51600  0.490 8.36000  ? 8   VAL A H    1 
ATOM   241 H  H    C VAL A 1 8  ? -2.80700  -1.16500  5.40800  0.240 11.85000 ? 8   VAL A H    1 
ATOM   242 H  HA   A VAL A 1 8  ? -1.57200  0.67500   6.38200  0.270 7.81000  ? 8   VAL A HA   1 
ATOM   243 H  HA   B VAL A 1 8  ? -1.23300  0.38400   6.63500  0.490 8.19000  ? 8   VAL A HA   1 
ATOM   244 H  HA   C VAL A 1 8  ? -1.28900  0.80800   6.23600  0.240 11.24000 ? 8   VAL A HA   1 
ATOM   245 H  HB   A VAL A 1 8  ? -0.97200  -1.44200  4.58900  0.270 9.66000  ? 8   VAL A HB   1 
ATOM   246 H  HB   B VAL A 1 8  ? -0.77200  -1.63500  4.76100  0.490 9.37000  ? 8   VAL A HB   1 
ATOM   247 H  HB   C VAL A 1 8  ? -0.42500  -1.37300  6.00600  0.240 12.24000 ? 8   VAL A HB   1 
ATOM   248 H  HG11 A VAL A 1 8  ? 1.31800   -1.02000  5.07300  0.270 9.47000  ? 8   VAL A HG11 1 
ATOM   249 H  HG11 B VAL A 1 8  ? 1.46100   -1.41000  5.59100  0.490 10.13000 ? 8   VAL A HG11 1 
ATOM   250 H  HG11 C VAL A 1 8  ? 0.11900   -2.22000  3.91600  0.240 12.82000 ? 8   VAL A HG11 1 
ATOM   251 H  HG12 A VAL A 1 8  ? 0.64500   0.13400   4.21500  0.270 9.47000  ? 8   VAL A HG12 1 
ATOM   252 H  HG12 B VAL A 1 8  ? 0.97800   -0.26200  4.60600  0.490 10.13000 ? 8   VAL A HG12 1 
ATOM   253 H  HG12 C VAL A 1 8  ? -1.44900  -1.98400  4.01300  0.240 12.82000 ? 8   VAL A HG12 1 
ATOM   254 H  HG13 A VAL A 1 8  ? 0.87300   0.33400   5.77400  0.270 9.47000  ? 8   VAL A HG13 1 
ATOM   255 H  HG13 B VAL A 1 8  ? 1.00400   -0.00500  6.17300  0.490 10.13000 ? 8   VAL A HG13 1 
ATOM   256 H  HG13 C VAL A 1 8  ? -0.53700  -0.95000  3.22300  0.240 12.82000 ? 8   VAL A HG13 1 
ATOM   257 H  HG21 A VAL A 1 8  ? 0.12300   -2.32000  6.52600  0.270 10.32000 ? 8   VAL A HG21 1 
ATOM   258 H  HG21 B VAL A 1 8  ? -0.17600  -2.93300  6.56200  0.490 9.70000  ? 8   VAL A HG21 1 
ATOM   259 H  HG21 C VAL A 1 8  ? 1.66400   -0.75700  5.10200  0.240 12.13000 ? 8   VAL A HG21 1 
ATOM   260 H  HG22 A VAL A 1 8  ? -0.62700  -1.19200  7.35500  0.270 10.32000 ? 8   VAL A HG22 1 
ATOM   261 H  HG22 B VAL A 1 8  ? -0.42500  -1.72100  7.55900  0.490 9.70000  ? 8   VAL A HG22 1 
ATOM   262 H  HG22 C VAL A 1 8  ? 1.01300   0.60800   4.61500  0.240 12.13000 ? 8   VAL A HG22 1 
ATOM   263 H  HG23 A VAL A 1 8  ? -1.46400  -2.31300  6.60200  0.270 10.32000 ? 8   VAL A HG23 1 
ATOM   264 H  HG23 B VAL A 1 8  ? -1.65200  -2.40200  6.81500  0.490 9.70000  ? 8   VAL A HG23 1 
ATOM   265 H  HG23 C VAL A 1 8  ? 1.13500   0.29500   6.16800  0.240 12.13000 ? 8   VAL A HG23 1 
HETATM 266 N  N    A AIB A 1 9  ? -2.28200  0.94400   3.29300  0.530 6.05862  ? 9   AIB A N    1 
HETATM 267 N  N    B AIB A 1 9  ? -2.00200  0.78900   3.56900  0.470 5.78227  ? 9   AIB A N    1 
HETATM 268 C  CA   A AIB A 1 9  ? -2.36200  1.87200   2.16500  0.530 7.03242  ? 9   AIB A CA   1 
HETATM 269 C  CA   B AIB A 1 9  ? -1.99000  1.69300   2.44800  0.470 5.80859  ? 9   AIB A CA   1 
HETATM 270 C  C    A AIB A 1 9  ? -2.84100  3.27000   2.56300  0.530 6.84029  ? 9   AIB A C    1 
HETATM 271 C  C    B AIB A 1 9  ? -2.55900  3.08500   2.80100  0.470 5.88755  ? 9   AIB A C    1 
HETATM 272 O  O    A AIB A 1 9  ? -2.44700  4.30400   2.03400  0.530 7.33509  ? 9   AIB A O    1 
HETATM 273 O  O    B AIB A 1 9  ? -2.10900  4.11400   2.33200  0.470 6.92978  ? 9   AIB A O    1 
HETATM 274 C  CB1  A AIB A 1 9  ? -1.04300  2.07100   1.40100  0.530 7.65355  ? 9   AIB A CB1  1 
HETATM 275 C  CB1  B AIB A 1 9  ? -0.55600  1.85900   1.93100  0.470 6.30602  ? 9   AIB A CB1  1 
HETATM 276 C  CB2  A AIB A 1 9  ? -3.44200  1.39100   1.17800  0.530 6.75081  ? 9   AIB A CB2  1 
HETATM 277 C  CB2  B AIB A 1 9  ? -2.82400  1.13700   1.28000  0.470 5.93755  ? 9   AIB A CB2  1 
HETATM 278 H  H    A AIB A 1 9  ? -2.40700  0.00700   2.96400  0.530 7.27000  ? 9   AIB A H    1 
HETATM 279 H  H    B AIB A 1 9  ? -2.16400  -0.14400  3.24500  0.470 6.94000  ? 9   AIB A H    1 
HETATM 280 H  HB11 A AIB A 1 9  ? -0.59600  1.07800   1.15700  0.530 9.18000  ? 9   AIB A HB11 1 
HETATM 281 H  HB11 B AIB A 1 9  ? -0.14600  0.86500   1.63100  0.470 7.57000  ? 9   AIB A HB11 1 
HETATM 282 H  HB12 A AIB A 1 9  ? -0.32800  2.65100   2.03100  0.530 9.18000  ? 9   AIB A HB12 1 
HETATM 283 H  HB12 B AIB A 1 9  ? 0.08600   2.29400   2.73400  0.470 7.57000  ? 9   AIB A HB12 1 
HETATM 284 H  HB13 A AIB A 1 9  ? -1.23700  2.62900   0.45500  0.530 9.18000  ? 9   AIB A HB13 1 
HETATM 285 H  HB13 B AIB A 1 9  ? -0.55100  2.54100   1.04800  0.470 7.57000  ? 9   AIB A HB13 1 
HETATM 286 H  HB21 A AIB A 1 9  ? -3.40900  2.03000   0.26300  0.530 8.10000  ? 9   AIB A HB21 1 
HETATM 287 H  HB21 B AIB A 1 9  ? -2.65900  1.77600   0.37800  0.470 7.12000  ? 9   AIB A HB21 1 
HETATM 288 H  HB22 A AIB A 1 9  ? -4.44400  1.47500   1.66500  0.530 8.10000  ? 9   AIB A HB22 1 
HETATM 289 H  HB22 B AIB A 1 9  ? -3.90400  1.15200   1.56400  0.470 7.12000  ? 9   AIB A HB22 1 
HETATM 290 H  HB23 A AIB A 1 9  ? -3.24000  0.32700   0.90600  0.530 8.10000  ? 9   AIB A HB23 1 
HETATM 291 H  HB23 B AIB A 1 9  ? -2.50100  0.08900   1.06700  0.470 7.12000  ? 9   AIB A HB23 1 
ATOM   292 N  N    A LEU A 1 10 ? -3.76900  3.24400   3.51300  0.420 6.72712  ? 10  LEU A N    1 
ATOM   293 N  N    B LEU A 1 10 ? -3.58300  3.08500   3.65100  0.580 5.90860  ? 10  LEU A N    1 
ATOM   294 C  CA   A LEU A 1 10 ? -4.47000  4.43800   3.93700  0.420 7.20613  ? 10  LEU A CA   1 
ATOM   295 C  CA   B LEU A 1 10 ? -4.26900  4.31500   4.02500  0.580 6.02967  ? 10  LEU A CA   1 
ATOM   296 C  C    A LEU A 1 10 ? -3.62200  5.33800   4.80200  0.420 8.00885  ? 10  LEU A C    1 
ATOM   297 C  C    B LEU A 1 10 ? -3.54900  5.11800   5.11700  0.580 6.48236  ? 10  LEU A C    1 
ATOM   298 O  O    A LEU A 1 10 ? -3.99500  6.47600   5.03700  0.420 7.98780  ? 10  LEU A O    1 
ATOM   299 O  O    B LEU A 1 10 ? -3.89700  6.28200   5.35900  0.580 7.63249  ? 10  LEU A O    1 
ATOM   300 C  CB   A LEU A 1 10 ? -5.72900  4.06300   4.70000  0.420 7.81409  ? 10  LEU A CB   1 
ATOM   301 C  CB   B LEU A 1 10 ? -5.70400  3.99200   4.44400  0.580 6.58500  ? 10  LEU A CB   1 
ATOM   302 C  CG   A LEU A 1 10 ? -6.84100  3.57500   3.78800  0.420 7.68776  ? 10  LEU A CG   1 
ATOM   303 C  CG   B LEU A 1 10 ? -6.56000  3.43500   3.30100  0.580 7.06664  ? 10  LEU A CG   1 
ATOM   304 C  CD1  A LEU A 1 10 ? -7.99000  3.08400   4.63700  0.420 8.41680  ? 10  LEU A CD1  1 
ATOM   305 C  CD1  B LEU A 1 10 ? -7.88200  2.87500   3.83400  0.580 7.49827  ? 10  LEU A CD1  1 
ATOM   306 C  CD2  A LEU A 1 10 ? -7.27900  4.68000   2.81700  0.420 8.41680  ? 10  LEU A CD2  1 
ATOM   307 C  CD2  B LEU A 1 10 ? -6.78800  4.47100   2.17900  0.580 8.43785  ? 10  LEU A CD2  1 
ATOM   308 H  H    A LEU A 1 10 ? -4.01100  2.53200   3.93100  0.530 8.07000  ? 10  LEU A H    1 
ATOM   309 H  H    B LEU A 1 10 ? -3.90000  2.38000   4.02700  0.470 7.09000  ? 10  LEU A H    1 
ATOM   310 H  HA   A LEU A 1 10 ? -4.70700  4.93700   3.14000  0.420 8.65000  ? 10  LEU A HA   1 
ATOM   311 H  HA   B LEU A 1 10 ? -4.28400  4.89700   3.24900  0.580 7.24000  ? 10  LEU A HA   1 
ATOM   312 H  HB2  A LEU A 1 10 ? -5.52000  3.35300   5.32700  0.420 9.38000  ? 10  LEU A HB2  1 
ATOM   313 H  HB2  B LEU A 1 10 ? -5.68100  3.32800   5.15100  0.580 7.90000  ? 10  LEU A HB2  1 
ATOM   314 H  HB3  A LEU A 1 10 ? -6.05200  4.84300   5.17900  0.420 9.38000  ? 10  LEU A HB3  1 
ATOM   315 H  HB3  B LEU A 1 10 ? -6.12600  4.80400   4.76400  0.580 7.90000  ? 10  LEU A HB3  1 
ATOM   316 H  HG   A LEU A 1 10 ? -6.52800  2.83900   3.23900  0.420 9.23000  ? 10  LEU A HG   1 
ATOM   317 H  HG   B LEU A 1 10 ? -6.07300  2.70200   2.89300  0.580 8.48000  ? 10  LEU A HG   1 
ATOM   318 H  HD11 A LEU A 1 10 ? -8.74300  2.87900   4.06100  0.420 10.10000 ? 10  LEU A HD11 1 
ATOM   319 H  HD11 B LEU A 1 10 ? -8.42700  2.58500   3.08600  0.580 9.00000  ? 10  LEU A HD11 1 
ATOM   320 H  HD12 A LEU A 1 10 ? -7.71100  2.28700   5.11500  0.420 10.10000 ? 10  LEU A HD12 1 
ATOM   321 H  HD12 B LEU A 1 10 ? -7.69500  2.12400   4.41800  0.580 9.00000  ? 10  LEU A HD12 1 
ATOM   322 H  HD13 A LEU A 1 10 ? -8.23500  3.77900   5.26800  0.420 10.10000 ? 10  LEU A HD13 1 
ATOM   323 H  HD13 B LEU A 1 10 ? -8.34300  3.57100   4.32800  0.580 9.00000  ? 10  LEU A HD13 1 
ATOM   324 H  HD21 A LEU A 1 10 ? -8.18000  4.49300   2.51200  0.420 10.10000 ? 10  LEU A HD21 1 
ATOM   325 H  HD21 B LEU A 1 10 ? -7.44000  4.11900   1.55200  0.580 10.12000 ? 10  LEU A HD21 1 
ATOM   326 H  HD22 A LEU A 1 10 ? -7.25600  5.53300   3.27900  0.420 10.10000 ? 10  LEU A HD22 1 
ATOM   327 H  HD22 B LEU A 1 10 ? -7.11700  5.29400   2.57200  0.580 10.12000 ? 10  LEU A HD22 1 
ATOM   328 H  HD23 A LEU A 1 10 ? -6.67000  4.69700   2.06200  0.420 10.10000 ? 10  LEU A HD23 1 
ATOM   329 H  HD23 B LEU A 1 10 ? -5.94700  4.63400   1.72400  0.580 10.12000 ? 10  LEU A HD23 1 
HETATM 330 N  N    A NH2 A 1 11 ? -2.45900  4.80500   5.43600  0.770 8.60630  ? 11  NH2 A N    1 
HETATM 331 N  N    B NH2 A 1 11 ? -2.62800  4.38700   5.92900  0.230 6.52710  ? 11  NH2 A N    1 
HETATM 332 H  HN1  A NH2 A 1 11 ? -2.09100  5.31200   6.06500  0.770 10.33000 ? 11  NH2 A HN1  1 
HETATM 333 H  HN1  B NH2 A 1 11 ? -1.84600  4.16400   6.29000  0.230 7.83000  ? 11  NH2 A HN1  1 
HETATM 334 H  HN2  A NH2 A 1 11 ? -2.97900  4.23000   5.87200  0.770 10.33000 ? 11  NH2 A HN2  1 
HETATM 335 H  HN2  B NH2 A 1 11 ? -3.24100  3.96800   6.41900  0.230 7.83000  ? 11  NH2 A HN2  1 
HETATM 336 CO CO   . CO  B 2 .  ? -10.79300 -3.02700  9.47875  0.50  9.11162  ? 101 CO  A CO   1 
HETATM 337 O  O    . HOH C 3 .  ? -2.23800  2.90100   8.48900  1.000 47.07670 ? 201 HOH A O    1 
HETATM 338 O  O    A HOH C 3 .  ? 0.41200   3.41300   6.72000  0.500 14.42541 ? 202 HOH A O    1 
HETATM 339 O  O    B HOH C 3 .  ? 0.16000   2.64200   7.48900  0.500 14.31751 ? 202 HOH A O    1 
HETATM 340 O  O    . HOH C 3 .  ? -5.39650  -4.93100  9.47875  0.50  18.91279 ? 203 HOH A O    1 
HETATM 341 O  O    A HOH C 3 .  ? -6.17100  2.18400   8.44400  0.470 11.14607 ? 204 HOH A O    1 
HETATM 342 O  O    B HOH C 3 .  ? -5.21400  3.15700   8.13500  0.530 12.46728 ? 204 HOH A O    1 
HETATM 343 O  O    . HOH C 3 .  ? -5.39650  -7.50900  9.47875  0.50  37.41501 ? 205 HOH A O    1 
HETATM 344 O  O    . HOH C 3 .  ? -0.41000  6.73800   6.81300  1.000 18.23903 ? 206 HOH A O    1 
HETATM 345 O  O    A HOH C 3 .  ? -10.79300 2.36400   9.48400  0.640 63.09967 ? 207 HOH A O    1 
HETATM 346 O  O    B HOH C 3 .  ? -10.85600 0.79400   9.53200  0.360 29.49301 ? 207 HOH A O    1 
HETATM 347 O  O    . HOH C 3 .  ? -9.98200  -9.51700  7.93300  1.000 41.84186 ? 208 HOH A O    1 
HETATM 348 O  O    A HOH C 3 .  ? -10.28700 -8.49100  9.72700  0.520 32.33546 ? 209 HOH A O    1 
HETATM 349 O  O    B HOH C 3 .  ? -11.28100 -8.61400  9.22100  0.480 34.60152 ? 209 HOH A O    1 
# 
loop_
_atom_site_anisotrop.id 
_atom_site_anisotrop.type_symbol 
_atom_site_anisotrop.pdbx_label_atom_id 
_atom_site_anisotrop.pdbx_label_alt_id 
_atom_site_anisotrop.pdbx_label_comp_id 
_atom_site_anisotrop.pdbx_label_asym_id 
_atom_site_anisotrop.pdbx_label_seq_id 
_atom_site_anisotrop.pdbx_PDB_ins_code 
_atom_site_anisotrop.U[1][1] 
_atom_site_anisotrop.U[2][2] 
_atom_site_anisotrop.U[3][3] 
_atom_site_anisotrop.U[1][2] 
_atom_site_anisotrop.U[1][3] 
_atom_site_anisotrop.U[2][3] 
_atom_site_anisotrop.pdbx_auth_seq_id 
_atom_site_anisotrop.pdbx_auth_comp_id 
_atom_site_anisotrop.pdbx_auth_asym_id 
_atom_site_anisotrop.pdbx_auth_atom_id 
1   C  C   A ACE A 1  ? 0.05520 0.04650 0.07870 -0.00210 0.01620  -0.02080 1   ACE A C   
2   C  C   B ACE A 1  ? 0.06630 0.05340 0.10040 -0.00100 0.01410  -0.01440 1   ACE A C   
3   O  O   A ACE A 1  ? 0.07130 0.04760 0.07940 -0.00470 0.00650  -0.01780 1   ACE A O   
4   O  O   B ACE A 1  ? 0.06700 0.04500 0.11020 0.00060  0.00290  -0.01430 1   ACE A O   
13  N  N   A LEU A 2  ? 0.05020 0.03500 0.10160 -0.00470 0.03250  -0.01600 2   LEU A N   
14  N  N   B LEU A 2  ? 0.04340 0.05310 0.11120 -0.01020 0.02720  -0.01530 2   LEU A N   
15  C  CA  A LEU A 2  ? 0.05480 0.03580 0.10040 -0.01000 0.02200  -0.01650 2   LEU A CA  
16  C  CA  B LEU A 2  ? 0.06180 0.05890 0.10930 -0.00550 0.02970  -0.01180 2   LEU A CA  
17  C  C   A LEU A 2  ? 0.04420 0.03100 0.09410 0.00350  0.00730  -0.00830 2   LEU A C   
18  C  C   B LEU A 2  ? 0.07170 0.05350 0.10810 -0.00290 0.03290  -0.00710 2   LEU A C   
19  O  O   A LEU A 2  ? 0.05710 0.02870 0.08480 -0.00190 -0.00820 -0.00220 2   LEU A O   
20  O  O   B LEU A 2  ? 0.06460 0.05390 0.10130 -0.00890 0.03620  -0.00740 2   LEU A O   
21  C  CB  A LEU A 2  ? 0.06950 0.03750 0.10620 -0.00150 0.01130  -0.00980 2   LEU A CB  
22  C  CB  B LEU A 2  ? 0.06600 0.05910 0.11310 0.00370  0.00510  -0.01900 2   LEU A CB  
23  C  CG  A LEU A 2  ? 0.09630 0.04190 0.11390 0.00330  0.00640  -0.00410 2   LEU A CG  
24  C  CG  B LEU A 2  ? 0.07310 0.05730 0.11760 0.01020  -0.01460 -0.02500 2   LEU A CG  
25  C  CD1 A LEU A 2  ? 0.14430 0.04840 0.11660 -0.01230 0.00880  0.00030  2   LEU A CD1 
26  C  CD1 B LEU A 2  ? 0.10240 0.05770 0.12240 0.01040  -0.02100 -0.02500 2   LEU A CD1 
27  C  CD2 A LEU A 2  ? 0.09030 0.04340 0.11810 0.01430  -0.01080 -0.00240 2   LEU A CD2 
28  C  CD2 B LEU A 2  ? 0.09410 0.06290 0.11840 0.00720  -0.03270 -0.02730 2   LEU A CD2 
51  N  N   A AIB A 3  ? 0.05500 0.02760 0.09690 -0.00090 0.02430  -0.00560 3   AIB A N   
52  N  N   B AIB A 3  ? 0.08220 0.04830 0.10830 0.00460  0.04690  -0.00470 3   AIB A N   
53  C  CA  A AIB A 3  ? 0.10180 0.03130 0.10030 -0.00120 0.02090  -0.00700 3   AIB A CA  
54  C  CA  B AIB A 3  ? 0.07360 0.05160 0.10210 0.00290  0.04890  -0.00620 3   AIB A CA  
55  C  C   A AIB A 3  ? 0.10800 0.03150 0.09770 0.00390  0.00790  -0.00700 3   AIB A C   
56  C  C   B AIB A 3  ? 0.07920 0.05300 0.09110 0.01380  0.02940  -0.00700 3   AIB A C   
57  O  O   A AIB A 3  ? 0.11570 0.03250 0.09930 0.00050  0.01510  -0.00900 3   AIB A O   
58  O  O   B AIB A 3  ? 0.08810 0.05050 0.08990 0.00940  0.01700  -0.00540 3   AIB A O   
59  C  CB1 A AIB A 3  ? 0.09170 0.03820 0.09410 0.00590  0.03330  -0.01300 3   AIB A CB1 
60  C  CB1 B AIB A 3  ? 0.07100 0.05590 0.11040 0.00100  0.04920  -0.00880 3   AIB A CB1 
61  C  CB2 A AIB A 3  ? 0.15170 0.04230 0.10290 0.00330  0.02850  -0.00660 3   AIB A CB2 
62  C  CB2 B AIB A 3  ? 0.12460 0.06520 0.10870 -0.00410 0.06440  0.00130  3   AIB A CB2 
77  N  N   A GLU A 4  ? 0.10430 0.03590 0.09840 0.02150  -0.01210 -0.00450 4   GLU A N   
78  N  N   B GLU A 4  ? 0.08750 0.05870 0.08930 0.02210  -0.00250 -0.00820 4   GLU A N   
79  N  N   C GLU A 4  ? 0.19920 0.22030 0.15080 0.07110  -0.02310 -0.07420 4   GLU A N   
80  C  CA  A GLU A 4  ? 0.12640 0.05380 0.10740 0.02840  -0.03440 -0.01920 4   GLU A CA  
81  C  CA  B GLU A 4  ? 0.09160 0.07050 0.09190 0.03300  -0.02640 -0.01550 4   GLU A CA  
82  C  CA  C GLU A 4  ? 0.20160 0.22050 0.15150 0.08040  -0.02640 -0.07330 4   GLU A CA  
83  C  C   A GLU A 4  ? 0.07470 0.05390 0.11270 0.02130  -0.03470 -0.03340 4   GLU A C   
84  C  C   B GLU A 4  ? 0.05860 0.05840 0.09250 0.02120  -0.02910 -0.01760 4   GLU A C   
85  C  C   C GLU A 4  ? 0.19910 0.21920 0.15240 0.08120  -0.01930 -0.07400 4   GLU A C   
86  O  O   A GLU A 4  ? 0.08300 0.05580 0.12510 0.01840  -0.04870 -0.03320 4   GLU A O   
87  O  O   B GLU A 4  ? 0.08020 0.05570 0.10100 0.01610  -0.04240 -0.01720 4   GLU A O   
88  O  O   C GLU A 4  ? 0.20330 0.21900 0.15380 0.08030  -0.01550 -0.07310 4   GLU A O   
89  C  CB  A GLU A 4  ? 0.11150 0.05800 0.10810 0.02650  -0.03930 -0.01460 4   GLU A CB  
90  C  CB  B GLU A 4  ? 0.13840 0.08860 0.09870 0.05720  -0.02060 -0.01340 4   GLU A CB  
91  C  CB  C GLU A 4  ? 0.20580 0.22300 0.15240 0.08790  -0.03430 -0.07080 4   GLU A CB  
92  C  CG  A GLU A 4  ? 0.06920 0.06490 0.11090 0.00670  -0.00640 -0.00210 4   GLU A CG  
93  C  CG  B GLU A 4  ? 0.20060 0.10170 0.10850 0.05650  -0.02000 -0.01240 4   GLU A CG  
94  C  CG  C GLU A 4  ? 0.21350 0.22550 0.15310 0.09850  -0.03980 -0.06840 4   GLU A CG  
95  C  CD  A GLU A 4  ? 0.06400 0.08480 0.11610 -0.00340 0.00090  -0.00870 4   GLU A CD  
96  C  CD  B GLU A 4  ? 0.24900 0.11250 0.11490 0.05610  -0.02390 -0.00770 4   GLU A CD  
97  C  CD  C GLU A 4  ? 0.22820 0.22810 0.15330 0.10640  -0.04460 -0.06660 4   GLU A CD  
98  O  OE1 A GLU A 4  ? 0.09580 0.11050 0.11740 -0.01590 -0.00200 -0.00540 4   GLU A OE1 
99  O  OE1 B GLU A 4  ? 0.26890 0.11760 0.11670 0.05190  -0.02530 -0.00380 4   GLU A OE1 
100 O  OE1 C GLU A 4  ? 0.22300 0.22800 0.15330 0.11560  -0.04580 -0.06580 4   GLU A OE1 
101 O  OE2 A GLU A 4  ? 0.06650 0.08230 0.12520 -0.00190 0.00330  -0.02330 4   GLU A OE2 
102 O  OE2 B GLU A 4  ? 0.26340 0.11430 0.11800 0.05900  -0.02480 -0.00550 4   GLU A OE2 
103 O  OE2 C GLU A 4  ? 0.24140 0.22900 0.15310 0.10770  -0.04420 -0.06700 4   GLU A OE2 
122 N  N   A AIB A 5  ? 0.05730 0.05320 0.11090 0.00440  -0.00170 -0.03430 5   AIB A N   
123 N  N   B AIB A 5  ? 0.04220 0.05080 0.08770 0.00140  -0.00600 -0.01980 5   AIB A N   
124 C  CA  A AIB A 5  ? 0.05400 0.06040 0.10880 -0.01550 0.01360  -0.03400 5   AIB A CA  
125 C  CA  B AIB A 5  ? 0.05700 0.05400 0.08420 -0.00680 0.00690  -0.01140 5   AIB A CA  
126 C  C   A AIB A 5  ? 0.04270 0.05170 0.09450 -0.01400 0.01310  -0.02940 5   AIB A C   
127 C  C   B AIB A 5  ? 0.07690 0.04870 0.08390 -0.01610 -0.01050 -0.00800 5   AIB A C   
128 O  O   A AIB A 5  ? 0.05320 0.05930 0.09990 -0.02250 0.01600  -0.03230 5   AIB A O   
129 O  O   B AIB A 5  ? 0.08450 0.04710 0.08700 -0.02300 -0.00060 -0.00860 5   AIB A O   
130 C  CB1 A AIB A 5  ? 0.04900 0.07110 0.11630 -0.00790 0.00590  -0.03630 5   AIB A CB1 
131 C  CB1 B AIB A 5  ? 0.06970 0.06380 0.08090 0.00470  0.01000  -0.00700 5   AIB A CB1 
132 C  CB2 A AIB A 5  ? 0.06180 0.05460 0.10740 -0.01520 0.02990  -0.03550 5   AIB A CB2 
133 C  CB2 B AIB A 5  ? 0.07170 0.05440 0.08410 -0.01110 0.01480  -0.01290 5   AIB A CB2 
148 N  N   A LEU A 6  ? 0.04900 0.04110 0.08350 -0.01250 0.02690  -0.01260 6   LEU A N   
149 N  N   B LEU A 6  ? 0.05190 0.04410 0.07810 -0.00790 -0.02580 -0.00180 6   LEU A N   
150 C  CA  A LEU A 6  ? 0.06190 0.04370 0.07590 -0.01170 0.01380  -0.00330 6   LEU A CA  
151 C  CA  B LEU A 6  ? 0.05210 0.04360 0.07730 -0.00650 -0.00980 0.00290  6   LEU A CA  
152 C  C   A LEU A 6  ? 0.05980 0.04050 0.07150 -0.00500 0.01060  -0.00330 6   LEU A C   
153 C  C   B LEU A 6  ? 0.04330 0.04490 0.07400 -0.00110 -0.00580 0.00170  6   LEU A C   
154 O  O   A LEU A 6  ? 0.07660 0.03650 0.07290 -0.00850 0.00620  -0.00610 6   LEU A O   
155 O  O   B LEU A 6  ? 0.05640 0.04280 0.07830 0.00000  -0.00460 0.00310  6   LEU A O   
156 C  CB  A LEU A 6  ? 0.07490 0.05820 0.08530 -0.01180 -0.00600 0.00470  6   LEU A CB  
157 C  CB  B LEU A 6  ? 0.04030 0.04520 0.09030 -0.00480 -0.01060 0.00680  6   LEU A CB  
158 C  CG  A LEU A 6  ? 0.08280 0.07040 0.09510 -0.00740 -0.02400 0.00210  6   LEU A CG  
159 C  CG  B LEU A 6  ? 0.05490 0.05170 0.10570 -0.01310 -0.01690 0.00680  6   LEU A CG  
160 C  CD1 A LEU A 6  ? 0.09860 0.08980 0.10470 0.00270  -0.03380 0.00600  6   LEU A CD1 
161 C  CD1 B LEU A 6  ? 0.05250 0.06930 0.11130 -0.00780 -0.03360 0.00270  6   LEU A CD1 
162 C  CD2 A LEU A 6  ? 0.11870 0.07730 0.09250 0.01250  -0.03440 -0.00540 6   LEU A CD2 
163 C  CD2 B LEU A 6  ? 0.09190 0.06090 0.10900 -0.00000 -0.02760 0.01150  6   LEU A CD2 
186 N  N   A HIS A 7  ? 0.08460 0.04360 0.07110 0.00760  0.01240  -0.00480 7   HIS A N   
187 N  N   B HIS A 7  ? 0.06700 0.04460 0.06930 -0.00320 -0.00950 -0.00220 7   HIS A N   
188 C  CA  A HIS A 7  ? 0.08360 0.05200 0.07760 0.01020  -0.00210 -0.01070 7   HIS A CA  
189 C  CA  B HIS A 7  ? 0.08090 0.05300 0.07210 0.00710  -0.00640 -0.01040 7   HIS A CA  
190 C  C   A HIS A 7  ? 0.08050 0.06410 0.08790 0.02830  -0.01740 -0.01980 7   HIS A C   
191 C  C   B HIS A 7  ? 0.10440 0.04990 0.07950 0.01400  -0.02830 -0.02350 7   HIS A C   
192 O  O   A HIS A 7  ? 0.08940 0.06320 0.08450 0.01610  -0.00920 -0.02290 7   HIS A O   
193 O  O   B HIS A 7  ? 0.10060 0.05030 0.07320 0.01230  -0.01540 -0.02520 7   HIS A O   
194 C  CB  A HIS A 7  ? 0.04030 0.05720 0.07950 0.01140  -0.00520 -0.01030 7   HIS A CB  
195 C  CB  B HIS A 7  ? 0.05450 0.07220 0.07580 -0.01490 -0.00630 -0.00440 7   HIS A CB  
196 C  CG  A HIS A 7  ? 0.03720 0.05970 0.08040 0.00870  0.00380  -0.00620 7   HIS A CG  
197 C  CG  B HIS A 7  ? 0.05180 0.07970 0.07890 -0.00880 -0.00820 -0.00600 7   HIS A CG  
198 N  ND1 A HIS A 7  ? 0.06220 0.05860 0.08840 0.01380  0.01270  -0.00500 7   HIS A ND1 
199 N  ND1 B HIS A 7  ? 0.07740 0.08590 0.08590 -0.02670 0.01380  -0.00150 7   HIS A ND1 
200 C  CD2 A HIS A 7  ? 0.07270 0.05510 0.08600 -0.00620 0.00480  -0.00990 7   HIS A CD2 
201 C  CD2 B HIS A 7  ? 0.05530 0.08870 0.08090 -0.00100 -0.00410 0.00160  7   HIS A CD2 
202 C  CE1 A HIS A 7  ? 0.05930 0.06020 0.09170 0.00530  0.01340  -0.00650 7   HIS A CE1 
203 C  CE1 B HIS A 7  ? 0.09720 0.09010 0.08860 -0.02330 0.01100  0.00010  7   HIS A CE1 
204 N  NE2 A HIS A 7  ? 0.05570 0.05850 0.09220 -0.00810 0.01600  -0.00860 7   HIS A NE2 
205 N  NE2 B HIS A 7  ? 0.07190 0.09510 0.08810 -0.01050 0.00480  0.00510  7   HIS A NE2 
218 N  N   A VAL A 8  ? 0.06380 0.06840 0.10190 0.02720  -0.03860 -0.03580 8   VAL A N   
219 N  N   B VAL A 8  ? 0.10750 0.06300 0.09420 0.03470  -0.05060 -0.03130 8   VAL A N   
220 N  N   C VAL A 8  ? 0.13070 0.08150 0.16310 0.03350  -0.04480 -0.04530 8   VAL A N   
221 C  CA  A VAL A 8  ? 0.06610 0.07170 0.10950 0.02530  -0.04250 -0.03650 8   VAL A CA  
222 C  CA  B VAL A 8  ? 0.08800 0.06780 0.10370 0.03320  -0.05110 -0.03550 8   VAL A CA  
223 C  CA  C VAL A 8  ? 0.11280 0.07990 0.16310 0.03110  -0.04320 -0.04450 8   VAL A CA  
224 C  C   A VAL A 8  ? 0.06030 0.06800 0.12340 0.01670  -0.04090 -0.03590 8   VAL A C   
225 C  C   B VAL A 8  ? 0.06580 0.06730 0.10940 0.02740  -0.03860 -0.03620 8   VAL A C   
226 C  C   C VAL A 8  ? 0.09720 0.07590 0.16050 0.01530  -0.04560 -0.04540 8   VAL A C   
227 O  O   A VAL A 8  ? 0.07890 0.07620 0.13320 0.00930  -0.04080 -0.04610 8   VAL A O   
228 O  O   B VAL A 8  ? 0.07290 0.06580 0.11800 0.02350  -0.04860 -0.03690 8   VAL A O   
229 O  O   C VAL A 8  ? 0.09740 0.07640 0.15190 -0.00540 -0.03910 -0.04320 8   VAL A O   
230 C  CB  A VAL A 8  ? 0.09360 0.09170 0.12040 0.04400  -0.04780 -0.03990 8   VAL A CB  
231 C  CB  B VAL A 8  ? 0.11210 0.07430 0.11020 0.04260  -0.05030 -0.02770 8   VAL A CB  
232 C  CB  C VAL A 8  ? 0.14110 0.07960 0.16690 0.03690  -0.03890 -0.04180 8   VAL A CB  
233 C  CG1 A VAL A 8  ? 0.08190 0.09560 0.12230 0.04070  -0.04270 -0.03740 8   VAL A CG1 
234 C  CG1 B VAL A 8  ? 0.13130 0.07420 0.11510 0.04770  -0.04180 -0.01820 8   VAL A CG1 
235 C  CG1 C VAL A 8  ? 0.16160 0.07730 0.16720 0.03150  -0.03830 -0.04310 8   VAL A CG1 
236 C  CG2 A VAL A 8  ? 0.10740 0.09620 0.12330 0.05060  -0.04850 -0.04100 8   VAL A CG2 
237 C  CG2 B VAL A 8  ? 0.12040 0.07110 0.11570 0.02940  -0.03530 -0.02550 8   VAL A CG2 
238 C  CG2 C VAL A 8  ? 0.13530 0.08270 0.16620 0.04560  -0.03570 -0.03840 8   VAL A CG2 
266 N  N   A AIB A 9  ? 0.05450 0.05310 0.12260 -0.01000 -0.01150 -0.02950 9   AIB A N   
267 N  N   B AIB A 9  ? 0.04960 0.05610 0.11400 0.00660  -0.01580 -0.03170 9   AIB A N   
268 C  CA  A AIB A 9  ? 0.08990 0.05320 0.12410 -0.01690 0.01600  -0.02070 9   AIB A CA  
269 C  CA  B AIB A 9  ? 0.05390 0.05100 0.11580 -0.01140 0.00420  -0.02350 9   AIB A CA  
270 C  C   A AIB A 9  ? 0.09010 0.04860 0.12120 -0.02590 0.02570  -0.01670 9   AIB A C   
271 C  C   B AIB A 9  ? 0.05240 0.04930 0.12200 -0.01030 -0.00050 -0.01400 9   AIB A C   
272 O  O   A AIB A 9  ? 0.09600 0.05800 0.12470 -0.03380 0.02860  -0.01490 9   AIB A O   
273 O  O   B AIB A 9  ? 0.08090 0.05430 0.12810 -0.01150 0.01730  -0.01340 9   AIB A O   
274 C  CB1 A AIB A 9  ? 0.10140 0.06400 0.12540 0.00750  0.01120  -0.02200 9   AIB A CB1 
275 C  CB1 B AIB A 9  ? 0.05960 0.06130 0.11870 -0.01350 0.02090  -0.02140 9   AIB A CB1 
276 C  CB2 A AIB A 9  ? 0.08350 0.05290 0.12010 -0.01070 0.03580  -0.01750 9   AIB A CB2 
277 C  CB2 B AIB A 9  ? 0.07000 0.04690 0.10870 -0.01250 0.00720  -0.01370 9   AIB A CB2 
292 N  N   A LEU A 10 ? 0.08870 0.04460 0.12230 -0.02040 0.03260  -0.01130 10  LEU A N   
293 N  N   B LEU A 10 ? 0.04880 0.04940 0.12630 -0.00090 -0.00040 0.00130  10  LEU A N   
294 C  CA  A LEU A 10 ? 0.09650 0.04710 0.13020 -0.01800 0.04240  -0.00560 10  LEU A CA  
295 C  CA  B LEU A 10 ? 0.05340 0.04380 0.13190 0.00210  0.01110  0.00640  10  LEU A CA  
296 C  C   A LEU A 10 ? 0.12980 0.04920 0.12530 -0.02060 0.04570  -0.00960 10  LEU A C   
297 C  C   B LEU A 10 ? 0.07360 0.03930 0.13340 0.00300  0.01400  -0.00540 10  LEU A C   
298 O  O   A LEU A 10 ? 0.13230 0.04880 0.12240 -0.01160 0.05790  -0.01150 10  LEU A O   
299 O  O   B LEU A 10 ? 0.10230 0.05020 0.13750 0.00470  0.03680  -0.00390 10  LEU A O   
300 C  CB  A LEU A 10 ? 0.10120 0.05230 0.14340 -0.00230 0.03660  0.00450  10  LEU A CB  
301 C  CB  B LEU A 10 ? 0.05900 0.05270 0.13850 0.01770  0.01770  0.02190  10  LEU A CB  
302 C  CG  A LEU A 10 ? 0.08480 0.05810 0.14920 0.00440  0.02710  0.00640  10  LEU A CG  
303 C  CG  B LEU A 10 ? 0.05610 0.06360 0.14880 0.01140  0.00640  0.02870  10  LEU A CG  
304 C  CD1 A LEU A 10 ? 0.10550 0.06360 0.15070 -0.01180 0.02230  0.00360  10  LEU A CD1 
305 C  CD1 B LEU A 10 ? 0.06000 0.07210 0.15280 0.01920  0.01240  0.02690  10  LEU A CD1 
306 C  CD2 A LEU A 10 ? 0.10760 0.06130 0.15090 0.01540  0.02800  0.01050  10  LEU A CD2 
307 C  CD2 B LEU A 10 ? 0.09080 0.07440 0.15540 0.01180  -0.00230 0.03270  10  LEU A CD2 
330 N  N   A NH2 A 11 ? 0.15210 0.04910 0.12580 -0.01610 0.03080  -0.01080 11  NH2 A N   
331 N  N   B NH2 A 11 ? 0.07990 0.03630 0.13180 0.00940  -0.01110 -0.00930 11  NH2 A N   
336 CO CO  . CO  B .  ? 0.09270 0.09750 0.15600 0.00000  0.02980  0.00000  101 CO  A CO  
337 O  O   . HOH C .  ? 0.50230 0.65800 0.62840 0.18610  -0.04080 0.24680  201 HOH A O   
338 O  O   A HOH C .  ? 0.20040 0.21280 0.13490 -0.04890 -0.04510 -0.02010 202 HOH A O   
339 O  O   B HOH C .  ? 0.23050 0.20480 0.10870 -0.07860 -0.03020 -0.03580 202 HOH A O   
340 O  O   . HOH C .  ? 0.45040 0.14450 0.12370 0.00000  -0.02540 0.00000  203 HOH A O   
341 O  O   A HOH C .  ? 0.18230 0.07060 0.17060 0.02670  -0.05320 -0.03190 204 HOH A O   
342 O  O   B HOH C .  ? 0.26220 0.09350 0.11800 -0.01580 0.07580  -0.00890 204 HOH A O   
343 O  O   . HOH C .  ? 0.88590 0.22550 0.31020 -0.00000 -0.09750 0.00000  205 HOH A O   
344 O  O   . HOH C .  ? 0.31220 0.12330 0.25750 0.05640  0.08840  0.02940  206 HOH A O   
345 O  O   A HOH C .  ? 1.06360 0.26750 1.06640 -0.00060 0.00480  0.00190  207 HOH A O   
346 O  O   B HOH C .  ? 0.22570 0.44510 0.44980 -0.03100 -0.08280 0.23810  207 HOH A O   
347 O  O   . HOH C .  ? 0.85360 0.29130 0.44490 -0.12440 0.32540  -0.06870 208 HOH A O   
348 O  O   A HOH C .  ? 0.45190 0.42440 0.35230 0.10030  0.07950  -0.01760 209 HOH A O   
349 O  O   B HOH C .  ? 0.48630 0.45220 0.37620 -0.06770 0.07220  0.01560  209 HOH A O   
# 
