data_9EG3
# 
_entry.id   9EG3 
# 
_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   9EG3         pdb_00009eg3 10.2210/pdb9eg3/pdb 
WWPDB D_1000289707 ?            ?                   
# 
_pdbx_audit_revision_history.ordinal             1 
_pdbx_audit_revision_history.data_content_type   'Structure model' 
_pdbx_audit_revision_history.major_revision      1 
_pdbx_audit_revision_history.minor_revision      0 
_pdbx_audit_revision_history.revision_date       2025-05-21 
_pdbx_audit_revision_history.part_number         ? 
# 
_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_database_status.status_code                     REL 
_pdbx_database_status.status_code_sf                  REL 
_pdbx_database_status.status_code_mr                  ? 
_pdbx_database_status.entry_id                        9EG3 
_pdbx_database_status.recvd_initial_deposition_date   2024-11-20 
_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   0000-0002-5871-0908 
# 
_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            ? 
_citation.language                  ? 
_citation.page_first                ? 
_citation.page_last                 ? 
_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 0000-0002-2895-3327 
primary 'Brunzelle, J.S.'         6 ?                   
primary 'Dang, V.T.'              7 ?                   
primary 'Nguyen, A.I.'            8 0000-0003-4137-6453 
# 
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 A8H'   1042.256 1 ? ? ? ? 
2 non-polymer syn 'COBALT (II) ION' 58.933   1 ? ? ? ? 
3 non-polymer syn 'ACETATE ION'     59.044   1 ? ? ? ? 
4 water       nat water             18.015   8 ? ? ? ? 
# 
_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)LHH(AIB)L(NH2)' 
_entity_poly.pdbx_seq_one_letter_code_can   XLAEALHHALX 
_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 'ACETATE ION'     ACT 
4 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  HIS 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  
ACT non-polymer         . 'ACETATE ION'                ? 'C2 H3 O2 -1'    59.044  
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  
# 
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  HIS 8  8  8  HIS HIS 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 ACT 1 102 2 ACT ACT A . 
D 4 HOH 1 201 4 HOH HOH A . 
D 4 HOH 2 202 2 HOH HOH A . 
D 4 HOH 3 203 3 HOH HOH A . 
D 4 HOH 4 204 8 HOH HOH A . 
D 4 HOH 5 205 1 HOH HOH A . 
D 4 HOH 6 206 5 HOH HOH A . 
D 4 HOH 7 207 7 HOH HOH A . 
D 4 HOH 8 208 6 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                     9EG3 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     11.033 
_cell.length_a_esd                 ? 
_cell.length_b                     30.866 
_cell.length_b_esd                 ? 
_cell.length_c                     40.588 
_cell.length_c_esd                 ? 
_cell.volume                       13822.023 
_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                         9EG3 
_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                   9EG3 
_exptl.crystals_number            1 
_exptl.details                    ? 
_exptl.method                     'X-RAY DIFFRACTION' 
_exptl.method_details             ? 
# 
_exptl_crystal.colour                       ? 
_exptl_crystal.density_diffrn               ? 
_exptl_crystal.density_Matthews             1.63 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          24.59 
_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    'acetonitrile, water, cobalt acetate, methanol' 
_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         2022-10-28 
_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   0.619920 
_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                        'APS BEAMLINE 21-ID-D' 
_diffrn_source.voltage                     ? 
_diffrn_source.take-off_angle              ? 
_diffrn_source.pdbx_wavelength_list        0.619920 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   21-ID-D 
_diffrn_source.pdbx_synchrotron_site       APS 
# 
_reflns.B_iso_Wilson_estimate                          7.35 
_reflns.entry_id                                       9EG3 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              1.04 
_reflns.d_resolution_low                               14.43 
_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                                     6478 
_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                           95.04 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                6.4 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          8.94 
_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                                    1.04 
_reflns_shell.d_res_low                                     1.14 
_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                             1199 
_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                                  0.536 
_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                               10.40 
_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                                 9EG3 
_refine.pdbx_refine_id                           'X-RAY DIFFRACTION' 
_refine.ls_abs_structure_details                 ? 
_refine.ls_abs_structure_Flack                   ? 
_refine.ls_abs_structure_Flack_esd               ? 
_refine.ls_abs_structure_Rogers                  ? 
_refine.ls_abs_structure_Rogers_esd              ? 
_refine.ls_d_res_high                            1.04 
_refine.ls_d_res_low                             14.43 
_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                     6128 
_refine.ls_number_reflns_R_free                  619 
_refine.ls_number_reflns_R_work                  5509 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    95.04 
_refine.ls_percent_reflns_R_free                 10.10 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.1031 
_refine.ls_R_factor_R_free                       0.1104 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.1022 
_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                          1.38 
_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                 12.6521 
_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                            0.0642 
_refine.overall_SU_R_Cruickshank_DPI             ? 
_refine.overall_SU_R_free                        ? 
_refine.overall_FOM_free_R_set                   ? 
_refine.overall_FOM_work_R_set                   ? 
_refine.pdbx_average_fsc_overall                 ? 
_refine.pdbx_average_fsc_work                    ? 
_refine.pdbx_average_fsc_free                    ? 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.details                          ? 
_refine_hist.d_res_high                       1.04 
_refine_hist.d_res_low                        14.43 
_refine_hist.number_atoms_solvent             8 
_refine_hist.number_atoms_total               88 
_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        71 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         9 
_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' ? 0.0083  ? 87  ? f_bond_d           ? ? 
'X-RAY DIFFRACTION' ? 1.4680  ? 121 ? f_angle_d          ? ? 
'X-RAY DIFFRACTION' ? 0.0946  ? 10  ? f_chiral_restr     ? ? 
'X-RAY DIFFRACTION' ? 0.0043  ? 15  ? f_plane_restr      ? ? 
'X-RAY DIFFRACTION' ? 21.0614 ? 13  ? 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' 1.04 1.14  . . 134 1155 80.56 . . . . 0.2196 . . . . . . . . . . . 0.1930 
'X-RAY DIFFRACTION' 1.14 1.31  . . 157 1447 99.88 . . . . 0.1171 . . . . . . . . . . . 0.1374 
'X-RAY DIFFRACTION' 1.31 1.65  . . 166 1463 99.63 . . . . 0.0972 . . . . . . . . . . . 0.0993 
'X-RAY DIFFRACTION' 1.65 14.43 . . 162 1444 99.94 . . . . 0.0824 . . . . . . . . . . . 0.0950 
# 
_struct.entry_id                     9EG3 
_struct.title                        'Co-MAHF-9 A8H 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        9EG3 
_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 ? 
D N N 4 ? 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    PDB 
_struct_ref.db_code                    9EG3 
_struct_ref.pdbx_db_accession          9EG3 
_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              9EG3 
_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             9EG3 
_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_and_software_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,D 
# 
_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]         1.0 
_pdbx_struct_oper_list.matrix[1][2]         0.0 
_pdbx_struct_oper_list.matrix[1][3]         0.0 
_pdbx_struct_oper_list.vector[1]            0.0 
_pdbx_struct_oper_list.matrix[2][1]         0.0 
_pdbx_struct_oper_list.matrix[2][2]         1.0 
_pdbx_struct_oper_list.matrix[2][3]         0.0 
_pdbx_struct_oper_list.vector[2]            0.0 
_pdbx_struct_oper_list.matrix[3][1]         0.0 
_pdbx_struct_oper_list.matrix[3][2]         0.0 
_pdbx_struct_oper_list.matrix[3][3]         1.0 
_pdbx_struct_oper_list.vector[3]            0.0 
# 
_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   ? ? ? 1_555 A LEU 2  N   ? ? A ACE 1   A LEU 2   1_555 ? ? ? ? ? ? ? 1.418 ? ? 
covale2  covale both ? A LEU 2  C   ? ? ? 1_555 A AIB 3  N   ? ? A LEU 2   A AIB 3   1_555 ? ? ? ? ? ? ? 1.328 ? ? 
covale3  covale both ? A AIB 3  C   ? ? ? 1_555 A GLU 4  N   A ? A AIB 3   A GLU 4   1_555 ? ? ? ? ? ? ? 1.330 ? ? 
covale4  covale both ? A AIB 3  C   ? ? ? 1_555 A GLU 4  N   B ? A AIB 3   A GLU 4   1_555 ? ? ? ? ? ? ? 1.326 ? ? 
covale5  covale both ? A GLU 4  C   A ? ? 1_555 A AIB 5  N   ? ? A GLU 4   A AIB 5   1_555 ? ? ? ? ? ? ? 1.325 ? ? 
covale6  covale both ? A GLU 4  C   B ? ? 1_555 A AIB 5  N   ? ? A GLU 4   A AIB 5   1_555 ? ? ? ? ? ? ? 1.330 ? ? 
covale7  covale both ? A AIB 5  C   ? ? ? 1_555 A LEU 6  N   ? ? A AIB 5   A LEU 6   1_555 ? ? ? ? ? ? ? 1.323 ? ? 
covale8  covale both ? A HIS 8  C   ? ? ? 1_555 A AIB 9  N   ? ? A HIS 8   A AIB 9   1_555 ? ? ? ? ? ? ? 1.330 ? ? 
covale9  covale both ? A AIB 9  C   ? ? ? 1_555 A LEU 10 N   ? ? A AIB 9   A LEU 10  1_555 ? ? ? ? ? ? ? 1.329 ? ? 
covale10 covale both ? A LEU 10 C   ? ? ? 1_555 A NH2 11 N   ? ? A LEU 10  A NH2 11  1_555 ? ? ? ? ? ? ? 1.424 ? ? 
metalc1  metalc ?    ? A HIS 7  NE2 ? ? ? 1_555 B CO  .  CO  ? ? A HIS 7   A CO  101 1_555 ? ? ? ? ? ? ? 2.063 ? ? 
metalc2  metalc ?    ? A HIS 7  NE2 ? ? ? 1_555 B CO  .  CO  ? ? A HIS 7   A CO  101 3_455 ? ? ? ? ? ? ? 2.063 ? ? 
metalc3  metalc ?    ? A HIS 8  NE2 ? ? ? 1_555 B CO  .  CO  ? ? A HIS 8   A CO  101 3_555 ? ? ? ? ? ? ? 2.138 ? ? 
metalc4  metalc ?    ? B CO  .  CO  ? ? ? 1_555 C ACT .  OXT ? ? A CO  101 A ACT 102 1_555 ? ? ? ? ? ? ? 2.029 ? ? 
metalc5  metalc ?    ? B CO  .  CO  ? ? ? 1_555 C ACT .  O   ? ? A CO  101 A ACT 102 1_555 ? ? ? ? ? ? ? 2.437 ? ? 
metalc6  metalc ?    ? B CO  .  CO  ? ? ? 1_555 C ACT .  O   ? ? A CO  101 A ACT 102 3_455 ? ? ? ? ? ? ? 2.437 ? ? 
metalc7  metalc ?    ? B CO  .  CO  ? ? ? 1_555 C ACT .  OXT ? ? A CO  101 A ACT 102 3_455 ? ? ? ? ? ? ? 2.029 ? ? 
# 
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  NE2 ? A HIS 7 ? A HIS 7   ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 NE2 ? A HIS 7 ? A HIS 7   ? 1_555 0.0   ? 
2  NE2 ? A HIS 7 ? A HIS 7   ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 NE2 ? A HIS 8 ? A HIS 8   ? 1_555 34.1  ? 
3  NE2 ? A HIS 7 ? A HIS 7   ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 NE2 ? A HIS 8 ? A HIS 8   ? 1_555 34.1  ? 
4  NE2 ? A HIS 7 ? A HIS 7   ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 OXT ? C ACT . ? A ACT 102 ? 1_555 155.0 ? 
5  NE2 ? A HIS 7 ? A HIS 7   ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 OXT ? C ACT . ? A ACT 102 ? 1_555 155.0 ? 
6  NE2 ? A HIS 8 ? A HIS 8   ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 OXT ? C ACT . ? A ACT 102 ? 1_555 121.5 ? 
7  NE2 ? A HIS 7 ? A HIS 7   ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 O   ? C ACT . ? A ACT 102 ? 1_555 95.0  ? 
8  NE2 ? A HIS 7 ? A HIS 7   ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 O   ? C ACT . ? A ACT 102 ? 1_555 95.0  ? 
9  NE2 ? A HIS 8 ? A HIS 8   ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 O   ? C ACT . ? A ACT 102 ? 1_555 61.5  ? 
10 OXT ? C ACT . ? A ACT 102 ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 O   ? C ACT . ? A ACT 102 ? 1_555 60.1  ? 
11 NE2 ? A HIS 7 ? A HIS 7   ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 O   ? C ACT . ? A ACT 102 ? 3_455 151.8 ? 
12 NE2 ? A HIS 7 ? A HIS 7   ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 O   ? C ACT . ? A ACT 102 ? 3_455 151.8 ? 
13 NE2 ? A HIS 8 ? A HIS 8   ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 O   ? C ACT . ? A ACT 102 ? 3_455 119.1 ? 
14 OXT ? C ACT . ? A ACT 102 ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 O   ? C ACT . ? A ACT 102 ? 3_455 4.5   ? 
15 O   ? C ACT . ? A ACT 102 ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 O   ? C ACT . ? A ACT 102 ? 3_455 57.7  ? 
16 NE2 ? A HIS 7 ? A HIS 7   ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 OXT ? C ACT . ? A ACT 102 ? 3_455 92.2  ? 
17 NE2 ? A HIS 7 ? A HIS 7   ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 OXT ? C ACT . ? A ACT 102 ? 3_455 92.2  ? 
18 NE2 ? A HIS 8 ? A HIS 8   ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 OXT ? C ACT . ? A ACT 102 ? 3_455 59.1  ? 
19 OXT ? C ACT . ? A ACT 102 ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 OXT ? C ACT . ? A ACT 102 ? 3_455 62.8  ? 
20 O   ? C ACT . ? A ACT 102 ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 OXT ? C ACT . ? A ACT 102 ? 3_455 4.5   ? 
21 O   ? C ACT . ? A ACT 102 ? 3_455 CO ? B CO . ? A CO 101 ? 1_555 OXT ? C ACT . ? A ACT 102 ? 3_455 60.1  ? 
# 
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  ? .   . .  . AIB A 3  ? 1_555 .   . .  . .     . . ALA 1  AIB Methylation 'Named protein modification' 
2 AIB A 5  ? .   . .  . AIB A 5  ? 1_555 .   . .  . .     . . ALA 1  AIB Methylation 'Named protein modification' 
3 AIB A 9  ? .   . .  . AIB A 9  ? 1_555 .   . .  . .     . . ALA 1  AIB Methylation 'Named protein modification' 
4 ACE A 1  ? LEU A 2  ? ACE A 1  ? 1_555 LEU A 2  ? 1_555 . . LEU 14 ACE None        'Terminal acetylation'       
5 NH2 A 11 ? LEU A 10 ? NH2 A 11 ? 1_555 LEU A 10 ? 1_555 . . LEU 14 NH2 None        'Terminal amidation'         
# 
_pdbx_entry_details.entry_id                   9EG3 
_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 
# 
_pdbx_validate_symm_contact.id                1 
_pdbx_validate_symm_contact.PDB_model_num     1 
_pdbx_validate_symm_contact.auth_atom_id_1    O 
_pdbx_validate_symm_contact.auth_asym_id_1    A 
_pdbx_validate_symm_contact.auth_comp_id_1    HOH 
_pdbx_validate_symm_contact.auth_seq_id_1     208 
_pdbx_validate_symm_contact.PDB_ins_code_1    ? 
_pdbx_validate_symm_contact.label_alt_id_1    ? 
_pdbx_validate_symm_contact.site_symmetry_1   1_555 
_pdbx_validate_symm_contact.auth_atom_id_2    O 
_pdbx_validate_symm_contact.auth_asym_id_2    A 
_pdbx_validate_symm_contact.auth_comp_id_2    HOH 
_pdbx_validate_symm_contact.auth_seq_id_2     208 
_pdbx_validate_symm_contact.PDB_ins_code_2    ? 
_pdbx_validate_symm_contact.label_alt_id_2    ? 
_pdbx_validate_symm_contact.site_symmetry_2   3_555 
_pdbx_validate_symm_contact.dist              1.80 
# 
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 ACT 102 ? C ACT . 
3 1 A HOH 205 ? D 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 
# 
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  
ACT C    C  N N 8  
ACT O    O  N N 9  
ACT OXT  O  N N 10 
ACT CH3  C  N N 11 
ACT H1   H  N N 12 
ACT H2   H  N N 13 
ACT H3   H  N N 14 
AIB N    N  N N 15 
AIB CA   C  N N 16 
AIB C    C  N N 17 
AIB O    O  N N 18 
AIB OXT  O  N N 19 
AIB CB1  C  N N 20 
AIB CB2  C  N N 21 
AIB H    H  N N 22 
AIB H2   H  N N 23 
AIB HXT  H  N N 24 
AIB HB11 H  N N 25 
AIB HB12 H  N N 26 
AIB HB13 H  N N 27 
AIB HB21 H  N N 28 
AIB HB22 H  N N 29 
AIB HB23 H  N N 30 
CO  CO   CO N N 31 
GLU N    N  N N 32 
GLU CA   C  N S 33 
GLU C    C  N N 34 
GLU O    O  N N 35 
GLU CB   C  N N 36 
GLU CG   C  N N 37 
GLU CD   C  N N 38 
GLU OE1  O  N N 39 
GLU OE2  O  N N 40 
GLU OXT  O  N N 41 
GLU H    H  N N 42 
GLU H2   H  N N 43 
GLU HA   H  N N 44 
GLU HB2  H  N N 45 
GLU HB3  H  N N 46 
GLU HG2  H  N N 47 
GLU HG3  H  N N 48 
GLU HE2  H  N N 49 
GLU HXT  H  N N 50 
HIS N    N  N N 51 
HIS CA   C  N S 52 
HIS C    C  N N 53 
HIS O    O  N N 54 
HIS CB   C  N N 55 
HIS CG   C  Y N 56 
HIS ND1  N  Y N 57 
HIS CD2  C  Y N 58 
HIS CE1  C  Y N 59 
HIS NE2  N  Y N 60 
HIS OXT  O  N N 61 
HIS H    H  N N 62 
HIS H2   H  N N 63 
HIS HA   H  N N 64 
HIS HB2  H  N N 65 
HIS HB3  H  N N 66 
HIS HD1  H  N N 67 
HIS HD2  H  N N 68 
HIS HE1  H  N N 69 
HIS HE2  H  N N 70 
HIS HXT  H  N N 71 
HOH O    O  N N 72 
HOH H1   H  N N 73 
HOH H2   H  N N 74 
LEU N    N  N N 75 
LEU CA   C  N S 76 
LEU C    C  N N 77 
LEU O    O  N N 78 
LEU CB   C  N N 79 
LEU CG   C  N N 80 
LEU CD1  C  N N 81 
LEU CD2  C  N N 82 
LEU OXT  O  N N 83 
LEU H    H  N N 84 
LEU H2   H  N N 85 
LEU HA   H  N N 86 
LEU HB2  H  N N 87 
LEU HB3  H  N N 88 
LEU HG   H  N N 89 
LEU HD11 H  N N 90 
LEU HD12 H  N N 91 
LEU HD13 H  N N 92 
LEU HD21 H  N N 93 
LEU HD22 H  N N 94 
LEU HD23 H  N N 95 
LEU HXT  H  N N 96 
NH2 N    N  N N 97 
NH2 HN1  H  N N 98 
NH2 HN2  H  N N 99 
# 
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  
ACT C   O    doub N N 7  
ACT C   OXT  sing N N 8  
ACT C   CH3  sing N N 9  
ACT CH3 H1   sing N N 10 
ACT CH3 H2   sing N N 11 
ACT CH3 H3   sing N N 12 
AIB N   CA   sing N N 13 
AIB N   H    sing N N 14 
AIB N   H2   sing N N 15 
AIB CA  C    sing N N 16 
AIB CA  CB1  sing N N 17 
AIB CA  CB2  sing N N 18 
AIB C   O    doub N N 19 
AIB C   OXT  sing N N 20 
AIB OXT HXT  sing N N 21 
AIB CB1 HB11 sing N N 22 
AIB CB1 HB12 sing N N 23 
AIB CB1 HB13 sing N N 24 
AIB CB2 HB21 sing N N 25 
AIB CB2 HB22 sing N N 26 
AIB CB2 HB23 sing N N 27 
GLU N   CA   sing N N 28 
GLU N   H    sing N N 29 
GLU N   H2   sing N N 30 
GLU CA  C    sing N N 31 
GLU CA  CB   sing N N 32 
GLU CA  HA   sing N N 33 
GLU C   O    doub N N 34 
GLU C   OXT  sing N N 35 
GLU CB  CG   sing N N 36 
GLU CB  HB2  sing N N 37 
GLU CB  HB3  sing N N 38 
GLU CG  CD   sing N N 39 
GLU CG  HG2  sing N N 40 
GLU CG  HG3  sing N N 41 
GLU CD  OE1  doub N N 42 
GLU CD  OE2  sing N N 43 
GLU OE2 HE2  sing N N 44 
GLU OXT HXT  sing N N 45 
HIS N   CA   sing N N 46 
HIS N   H    sing N N 47 
HIS N   H2   sing N N 48 
HIS CA  C    sing N N 49 
HIS CA  CB   sing N N 50 
HIS CA  HA   sing N N 51 
HIS C   O    doub N N 52 
HIS C   OXT  sing N N 53 
HIS CB  CG   sing N N 54 
HIS CB  HB2  sing N N 55 
HIS CB  HB3  sing N N 56 
HIS CG  ND1  sing Y N 57 
HIS CG  CD2  doub Y N 58 
HIS ND1 CE1  doub Y N 59 
HIS ND1 HD1  sing N N 60 
HIS CD2 NE2  sing Y N 61 
HIS CD2 HD2  sing N N 62 
HIS CE1 NE2  sing Y N 63 
HIS CE1 HE1  sing N N 64 
HIS NE2 HE2  sing N N 65 
HIS OXT HXT  sing N N 66 
HOH O   H1   sing N N 67 
HOH O   H2   sing N N 68 
LEU N   CA   sing N N 69 
LEU N   H    sing N N 70 
LEU N   H2   sing N N 71 
LEU CA  C    sing N N 72 
LEU CA  CB   sing N N 73 
LEU CA  HA   sing N N 74 
LEU C   O    doub N N 75 
LEU C   OXT  sing N N 76 
LEU CB  CG   sing N N 77 
LEU CB  HB2  sing N N 78 
LEU CB  HB3  sing N N 79 
LEU CG  CD1  sing N N 80 
LEU CG  CD2  sing N N 81 
LEU CG  HG   sing N N 82 
LEU CD1 HD11 sing N N 83 
LEU CD1 HD12 sing N N 84 
LEU CD1 HD13 sing N N 85 
LEU CD2 HD21 sing N N 86 
LEU CD2 HD22 sing N N 87 
LEU CD2 HD23 sing N N 88 
LEU OXT HXT  sing N N 89 
NH2 N   HN1  sing N N 90 
NH2 N   HN2  sing N N 91 
# 
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                    9EG3 
_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]   0.090637 
_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]   0.032398 
_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]   0.024638 
_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  ? ? 3.54356  2.42580 ?       ? 25.62398 1.50364  ?        ? 0.0 
;2-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  ? ? 4.01032  2.96436 ?       ? 19.97189 1.75589  ?        ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
O  ? ? 4.49882  3.47563 ?       ? 15.80542 1.70748  ?        ? 0.0 
;2-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    . ACE A 1 1  ? -1.41618 -8.69756  3.14903  1.000 6.26079  ? 1   ACE A C    1 
HETATM 2   O  O    . ACE A 1 1  ? -0.76061 -7.67435  3.23577  1.000 6.47255  ? 1   ACE A O    1 
HETATM 3   C  CH3  . ACE A 1 1  ? -0.88199 -10.06563 3.47280  1.000 8.25888  ? 1   ACE A CH3  1 
HETATM 4   H  H1   . ACE A 1 1  ? -0.59634 -10.10855 4.39880  1.000 9.91066  ? 1   ACE A H1   1 
HETATM 5   H  H2   . ACE A 1 1  ? -0.12226 -10.27632 2.90773  1.000 9.91066  ? 1   ACE A H2   1 
HETATM 6   H  H3   . ACE A 1 1  ? -1.56523 -10.73949 3.33139  1.000 9.91066  ? 1   ACE A H3   1 
ATOM   7   N  N    . LEU A 1 2  ? -2.76910 -8.67626  2.72564  1.000 5.56666  ? 2   LEU A N    1 
ATOM   8   C  CA   . LEU A 1 2  ? -3.34184 -7.44255  2.23341  1.000 5.86624  ? 2   LEU A CA   1 
ATOM   9   C  C    . LEU A 1 2  ? -3.33936 -6.35647  3.30752  1.000 5.63622  ? 2   LEU A C    1 
ATOM   10  O  O    . LEU A 1 2  ? -2.91649 -5.22711  3.04993  1.000 5.78773  ? 2   LEU A O    1 
ATOM   11  C  CB   . LEU A 1 2  ? -4.76306 -7.72776  1.78248  1.000 6.73370  ? 2   LEU A CB   1 
ATOM   12  C  CG   . LEU A 1 2  ? -5.56050 -6.54051  1.26617  1.000 8.24848  ? 2   LEU A CG   1 
ATOM   13  C  CD1  . LEU A 1 2  ? -4.85022 -5.87942  0.09463  1.000 10.02030 ? 2   LEU A CD1  1 
ATOM   14  C  CD2  . LEU A 1 2  ? -6.95681 -7.01861  0.86642  1.000 9.08184  ? 2   LEU A CD2  1 
ATOM   15  H  H    . LEU A 1 2  ? -3.27770 -9.36713  2.63370  1.000 6.68000  ? 2   LEU A H    1 
ATOM   16  H  HA   . LEU A 1 2  ? -2.82109 -7.10435  1.48821  1.000 7.03949  ? 2   LEU A HA   1 
ATOM   17  H  HB2  . LEU A 1 2  ? -4.72585 -8.38000  1.06548  1.000 8.08044  ? 2   LEU A HB2  1 
ATOM   18  H  HB3  . LEU A 1 2  ? -5.25067 -8.09231  2.53762  1.000 8.08044  ? 2   LEU A HB3  1 
ATOM   19  H  HG   . LEU A 1 2  ? -5.64471 -5.86824  1.96034  1.000 9.89818  ? 2   LEU A HG   1 
ATOM   20  H  HD11 . LEU A 1 2  ? -5.43822 -5.21463  -0.29679 1.000 12.02436 ? 2   LEU A HD11 1 
ATOM   21  H  HD12 . LEU A 1 2  ? -4.03896 -5.45550  0.41564  1.000 12.02436 ? 2   LEU A HD12 1 
ATOM   22  H  HD13 . LEU A 1 2  ? -4.63111 -6.55640  -0.56460 1.000 12.02436 ? 2   LEU A HD13 1 
ATOM   23  H  HD21 . LEU A 1 2  ? -7.47037 -6.26072  0.54585  1.000 10.89821 ? 2   LEU A HD21 1 
ATOM   24  H  HD22 . LEU A 1 2  ? -6.87421 -7.68291  0.16443  1.000 10.89821 ? 2   LEU A HD22 1 
ATOM   25  H  HD23 . LEU A 1 2  ? -7.39100 -7.40843  1.64128  1.000 10.89821 ? 2   LEU A HD23 1 
HETATM 26  N  N    . AIB A 1 3  ? -3.83319 -6.67671  4.49802  1.000 6.29324  ? 3   AIB A N    1 
HETATM 27  C  CA   . AIB A 1 3  ? -3.93552 -5.69062  5.56020  1.000 6.81658  ? 3   AIB A CA   1 
HETATM 28  C  C    . AIB A 1 3  ? -2.56246 -5.05386  5.82469  1.000 6.40373  ? 3   AIB A C    1 
HETATM 29  O  O    . AIB A 1 3  ? -2.38135 -3.84738  5.94780  1.000 6.49547  ? 3   AIB A O    1 
HETATM 30  C  CB1  . AIB A 1 3  ? -4.94221 -4.59080  5.16938  1.000 7.92921  ? 3   AIB A CB1  1 
HETATM 31  C  CB2  . AIB A 1 3  ? -4.38464 -6.37505  6.86142  1.000 7.90682  ? 3   AIB A CB2  1 
HETATM 32  H  H    . AIB A 1 3  ? -3.84652 -7.60369  4.87555  1.000 7.55189  ? 3   AIB A H    1 
HETATM 33  H  HB11 . AIB A 1 3  ? -5.96166 -5.03304  5.06639  1.000 9.51505  ? 3   AIB A HB11 1 
HETATM 34  H  HB12 . AIB A 1 3  ? -4.64047 -4.13244  4.19763  1.000 9.51505  ? 3   AIB A HB12 1 
HETATM 35  H  HB13 . AIB A 1 3  ? -4.96198 -3.80124  5.95783  1.000 9.51505  ? 3   AIB A HB13 1 
HETATM 36  H  HB21 . AIB A 1 3  ? -4.41851 -5.61582  7.68003  1.000 9.48818  ? 3   AIB A HB21 1 
HETATM 37  H  HB22 . AIB A 1 3  ? -3.65540 -7.18055  7.12039  1.000 9.48818  ? 3   AIB A HB22 1 
HETATM 38  H  HB23 . AIB A 1 3  ? -5.39971 -6.81598  6.71009  1.000 9.48818  ? 3   AIB A HB23 1 
ATOM   39  N  N    A GLU A 1 4  ? -1.55984 -5.92355  5.90262  0.523 6.23482  ? 4   GLU A N    1 
ATOM   40  N  N    B GLU A 1 4  ? -1.56838 -5.92703  5.91218  0.477 6.59701  ? 4   GLU A N    1 
ATOM   41  C  CA   A GLU A 1 4  ? -0.19624 -5.50437  6.17490  0.523 6.99516  ? 4   GLU A CA   1 
ATOM   42  C  CA   B GLU A 1 4  ? -0.21227 -5.51352  6.20520  0.477 7.69369  ? 4   GLU A CA   1 
ATOM   43  C  C    A GLU A 1 4  ? 0.29451  -4.57816  5.07613  0.523 6.45844  ? 4   GLU A C    1 
ATOM   44  C  C    B GLU A 1 4  ? 0.35974  -4.62569  5.08795  0.477 6.79996  ? 4   GLU A C    1 
ATOM   45  O  O    A GLU A 1 4  ? 0.79477  -3.48328  5.34018  0.523 7.07739  ? 4   GLU A O    1 
ATOM   46  O  O    B GLU A 1 4  ? 0.97736  -3.59197  5.35951  0.477 6.74633  ? 4   GLU A O    1 
ATOM   47  C  CB   A GLU A 1 4  ? 0.71165  -6.73252  6.28632  0.523 9.13683  ? 4   GLU A CB   1 
ATOM   48  C  CB   B GLU A 1 4  ? 0.65759  -6.75278  6.45957  0.477 10.50484 ? 4   GLU A CB   1 
ATOM   49  C  CG   A GLU A 1 4  ? 2.19715  -6.41534  6.34316  0.523 11.67598 ? 4   GLU A CG   1 
ATOM   50  C  CG   B GLU A 1 4  ? 0.36004  -7.52731  7.78161  0.477 13.46177 ? 4   GLU A CG   1 
ATOM   51  C  CD   A GLU A 1 4  ? 3.05632  -7.63993  6.16702  0.523 13.71456 ? 4   GLU A CD   1 
ATOM   52  C  CD   B GLU A 1 4  ? -1.00360 -8.23649  7.83686  0.477 15.88721 ? 4   GLU A CD   1 
ATOM   53  O  OE1  A GLU A 1 4  ? 3.09540  -8.47473  7.09449  0.523 14.61067 ? 4   GLU A OE1  1 
ATOM   54  O  OE1  B GLU A 1 4  ? -1.46243 -8.74252  6.78802  0.477 15.65049 ? 4   GLU A OE1  1 
ATOM   55  O  OE2  A GLU A 1 4  ? 3.70215  -7.76252  5.10500  0.523 14.76585 ? 4   GLU A OE2  1 
ATOM   56  O  OE2  B GLU A 1 4  ? -1.57987 -8.34488  8.95855  0.477 16.39259 ? 4   GLU A OE2  1 
ATOM   57  H  H    A GLU A 1 4  ? -1.64793 -6.77281  5.79969  0.523 7.48179  ? 4   GLU A H    1 
ATOM   58  H  H    B GLU A 1 4  ? -1.65849 -6.77541  5.80386  0.477 7.91641  ? 4   GLU A H    1 
ATOM   59  H  HA   A GLU A 1 4  ? -0.15492 -5.02405  7.01661  0.523 8.39419  ? 4   GLU A HA   1 
ATOM   60  H  HA   B GLU A 1 4  ? -0.19514 -4.97331  7.01067  0.477 9.23243  ? 4   GLU A HA   1 
ATOM   61  H  HB2  A GLU A 1 4  ? 0.48339  -7.21280  7.09757  0.523 10.96420 ? 4   GLU A HB2  1 
ATOM   62  H  HB2  B GLU A 1 4  ? 0.52509  -7.37350  5.72604  0.477 12.60581 ? 4   GLU A HB2  1 
ATOM   63  H  HB3  A GLU A 1 4  ? 0.56228  -7.29826  5.51267  0.523 10.96420 ? 4   GLU A HB3  1 
ATOM   64  H  HB3  B GLU A 1 4  ? 1.58541  -6.47183  6.49293  0.477 12.60581 ? 4   GLU A HB3  1 
ATOM   65  H  HG2  A GLU A 1 4  ? 2.41513  -5.79039  5.63407  0.523 14.01117 ? 4   GLU A HG2  1 
ATOM   66  H  HG2  B GLU A 1 4  ? 1.04333  -8.20566  7.89930  0.477 16.15412 ? 4   GLU A HG2  1 
ATOM   67  H  HG3  A GLU A 1 4  ? 2.40480  -6.02374  7.20596  0.523 14.01117 ? 4   GLU A HG3  1 
ATOM   68  H  HG3  B GLU A 1 4  ? 0.38786  -6.89705  8.51843  0.477 16.15412 ? 4   GLU A HG3  1 
HETATM 69  N  N    . AIB A 1 5  ? 0.14938  -5.02419  3.83670  1.000 6.69044  ? 5   AIB A N    1 
HETATM 70  C  CA   . AIB A 1 5  ? 0.59445  -4.25443  2.69790  1.000 7.17327  ? 5   AIB A CA   1 
HETATM 71  C  C    . AIB A 1 5  ? 0.05481  -2.81984  2.75553  1.000 7.36837  ? 5   AIB A C    1 
HETATM 72  O  O    . AIB A 1 5  ? 0.74447  -1.82159  2.57957  1.000 8.51254  ? 5   AIB A O    1 
HETATM 73  C  CB1  . AIB A 1 5  ? 2.12641  -4.18484  2.60649  1.000 9.39227  ? 5   AIB A CB1  1 
HETATM 74  C  CB2  . AIB A 1 5  ? 0.07631  -4.91377  1.41124  1.000 8.83753  ? 5   AIB A CB2  1 
HETATM 75  H  H    . AIB A 1 5  ? -0.53684 -5.69644  3.55531  1.000 8.02853  ? 5   AIB A H    1 
HETATM 76  H  HB11 . AIB A 1 5  ? 2.54365  -5.21340  2.49051  1.000 11.27073 ? 5   AIB A HB11 1 
HETATM 77  H  HB12 . AIB A 1 5  ? 2.53833  -3.72366  3.53551  1.000 11.27073 ? 5   AIB A HB12 1 
HETATM 78  H  HB13 . AIB A 1 5  ? 2.42323  -3.56633  1.72626  1.000 11.27073 ? 5   AIB A HB13 1 
HETATM 79  H  HB21 . AIB A 1 5  ? 0.46208  -5.96064  1.35695  1.000 10.60503 ? 5   AIB A HB21 1 
HETATM 80  H  HB22 . AIB A 1 5  ? 0.43819  -4.32949  0.53070  1.000 10.60503 ? 5   AIB A HB22 1 
HETATM 81  H  HB23 . AIB A 1 5  ? -1.04052 -4.92099  1.42929  1.000 10.60503 ? 5   AIB A HB23 1 
ATOM   82  N  N    . LEU A 1 6  ? -1.23238 -2.72796  3.04659  1.000 6.63184  ? 6   LEU A N    1 
ATOM   83  C  CA   . LEU A 1 6  ? -1.89090 -1.43092  3.05064  1.000 7.81785  ? 6   LEU A CA   1 
ATOM   84  C  C    . LEU A 1 6  ? -1.43551 -0.55477  4.21920  1.000 7.60901  ? 6   LEU A C    1 
ATOM   85  O  O    . LEU A 1 6  ? -1.22036 0.64367   4.05391  1.000 8.18482  ? 6   LEU A O    1 
ATOM   86  C  CB   . LEU A 1 6  ? -3.41152 -1.57566  3.06868  1.000 8.72941  ? 6   LEU A CB   1 
ATOM   87  C  CG   . LEU A 1 6  ? -4.01337 -2.35536  1.88829  1.000 9.82449  ? 6   LEU A CG   1 
ATOM   88  C  CD1  . LEU A 1 6  ? -5.52864 -2.28685  1.92958  1.000 11.22400 ? 6   LEU A CD1  1 
ATOM   89  C  CD2  . LEU A 1 6  ? -3.50079 -1.83771  0.56126  1.000 13.10048 ? 6   LEU A CD2  1 
ATOM   90  H  H    . LEU A 1 6  ? -1.74109 -3.39300  3.24289  1.000 7.95820  ? 6   LEU A H    1 
ATOM   91  H  HA   . LEU A 1 6  ? -1.64459 -0.97700  2.22954  1.000 9.38142  ? 6   LEU A HA   1 
ATOM   92  H  HB2  . LEU A 1 6  ? -3.66384 -2.04043  3.88183  1.000 10.47529 ? 6   LEU A HB2  1 
ATOM   93  H  HB3  . LEU A 1 6  ? -3.80234 -0.68793  3.05906  1.000 10.47529 ? 6   LEU A HB3  1 
ATOM   94  H  HG   . LEU A 1 6  ? -3.74051 -3.28308  1.96438  1.000 11.78939 ? 6   LEU A HG   1 
ATOM   95  H  HD11 . LEU A 1 6  ? -5.88878 -2.82046  1.20400  1.000 13.46881 ? 6   LEU A HD11 1 
ATOM   96  H  HD12 . LEU A 1 6  ? -5.83742 -2.63464  2.78081  1.000 13.46881 ? 6   LEU A HD12 1 
ATOM   97  H  HD13 . LEU A 1 6  ? -5.80582 -1.36268  1.82970  1.000 13.46881 ? 6   LEU A HD13 1 
ATOM   98  H  HD21 . LEU A 1 6  ? -4.03914 -2.21269  -0.15322 1.000 15.72057 ? 6   LEU A HD21 1 
ATOM   99  H  HD22 . LEU A 1 6  ? -3.56747 -0.87004  0.55271  1.000 15.72057 ? 6   LEU A HD22 1 
ATOM   100 H  HD23 . LEU A 1 6  ? -2.57497 -2.10644  0.45378  1.000 15.72057 ? 6   LEU A HD23 1 
ATOM   101 N  N    . HIS A 1 7  ? -1.26886 -1.14167  5.40514  1.000 6.90631  ? 7   HIS A N    1 
ATOM   102 C  CA   . HIS A 1 7  ? -0.79703 -0.34294  6.53075  1.000 7.10875  ? 7   HIS A CA   1 
ATOM   103 C  C    . HIS A 1 7  ? 0.55013  0.29151   6.22402  1.000 7.16088  ? 7   HIS A C    1 
ATOM   104 O  O    . HIS A 1 7  ? 0.79157  1.45475   6.56960  1.000 8.59310  ? 7   HIS A O    1 
ATOM   105 C  CB   . HIS A 1 7  ? -0.70080 -1.19610  7.79442  1.000 8.04648  ? 7   HIS A CB   1 
ATOM   106 C  CG   . HIS A 1 7  ? -1.96336 -1.21395  8.61354  1.000 8.34586  ? 7   HIS A CG   1 
ATOM   107 N  ND1  . HIS A 1 7  ? -2.29593 -0.21555  9.50267  1.000 9.79286  ? 7   HIS A ND1  1 
ATOM   108 C  CD2  . HIS A 1 7  ? -2.97356 -2.11715  8.67305  1.000 7.05941  ? 7   HIS A CD2  1 
ATOM   109 C  CE1  . HIS A 1 7  ? -3.45729 -0.50743  10.06944 1.000 9.53345  ? 7   HIS A CE1  1 
ATOM   110 N  NE2  . HIS A 1 7  ? -3.89317 -1.65327  9.58169  1.000 7.37166  ? 7   HIS A NE2  1 
ATOM   111 H  H    . HIS A 1 7  ? -1.41695 -1.97121  5.57701  1.000 8.28758  ? 7   HIS A H    1 
ATOM   112 H  HA   . HIS A 1 7  ? -1.44195 0.36248   6.69612  1.000 8.53050  ? 7   HIS A HA   1 
ATOM   113 H  HB2  . HIS A 1 7  ? -0.50117 -2.11026  7.53876  1.000 9.65577  ? 7   HIS A HB2  1 
ATOM   114 H  HB3  . HIS A 1 7  ? 0.00977  -0.84535  8.35385  1.000 9.65577  ? 7   HIS A HB3  1 
ATOM   115 H  HD1  . HIS A 1 7  ? -1.82471 0.48552   9.66409  1.000 11.75143 ? 7   HIS A HD1  1 
ATOM   116 H  HD2  . HIS A 1 7  ? -3.03281 -2.90756  8.18659  1.000 8.47129  ? 7   HIS A HD2  1 
ATOM   117 H  HE1  . HIS A 1 7  ? -3.89380 0.01049   10.70671 1.000 11.44014 ? 7   HIS A HE1  1 
ATOM   118 N  N    . HIS A 1 8  ? 1.44818  -0.45077  5.59333  1.000 6.58567  ? 8   HIS A N    1 
ATOM   119 C  CA   . HIS A 1 8  ? 2.77580  0.10228   5.33319  1.000 6.89821  ? 8   HIS A CA   1 
ATOM   120 C  C    . HIS A 1 8  ? 2.73552  1.12936   4.21324  1.000 7.33585  ? 8   HIS A C    1 
ATOM   121 O  O    . HIS A 1 8  ? 3.38843  2.16511   4.30895  1.000 7.64482  ? 8   HIS A O    1 
ATOM   122 C  CB   . HIS A 1 8  ? 3.78157  -1.00265  5.06083  1.000 6.70580  ? 8   HIS A CB   1 
ATOM   123 C  CG   . HIS A 1 8  ? 4.05959  -1.82867  6.27468  1.000 6.16007  ? 8   HIS A CG   1 
ATOM   124 N  ND1  . HIS A 1 8  ? 3.24590  -2.86729  6.65389  1.000 6.30158  ? 8   HIS A ND1  1 
ATOM   125 C  CD2  . HIS A 1 8  ? 5.02315  -1.74017  7.22268  1.000 6.19664  ? 8   HIS A CD2  1 
ATOM   126 C  CE1  . HIS A 1 8  ? 3.70520  -3.39661  7.77345  1.000 6.65458  ? 8   HIS A CE1  1 
ATOM   127 N  NE2  . HIS A 1 8  ? 4.78914  -2.73806  8.13783  1.000 6.07080  ? 8   HIS A NE2  1 
ATOM   128 H  H    . HIS A 1 8  ? 1.32044  -1.25370  5.31298  1.000 7.90280  ? 8   HIS A H    1 
ATOM   129 H  HA   . HIS A 1 8  ? 3.08943  0.56757   6.12441  1.000 8.27785  ? 8   HIS A HA   1 
ATOM   130 H  HB2  . HIS A 1 8  ? 3.43138  -1.58770  4.37092  1.000 8.04696  ? 8   HIS A HB2  1 
ATOM   131 H  HB3  . HIS A 1 8  ? 4.61682  -0.60633  4.76723  1.000 8.04696  ? 8   HIS A HB3  1 
ATOM   132 H  HD1  . HIS A 1 8  ? 2.54657  -3.13187  6.22900  1.000 7.56189  ? 8   HIS A HD1  1 
ATOM   133 H  HD2  . HIS A 1 8  ? 5.71488  -1.11911  7.24921  1.000 7.43597  ? 8   HIS A HD2  1 
ATOM   134 H  HE1  . HIS A 1 8  ? 3.32756  -4.11401  8.22910  1.000 7.98550  ? 8   HIS A HE1  1 
HETATM 135 N  N    . AIB A 1 9  ? 1.97068  0.84296   3.16330  1.000 7.63596  ? 9   AIB A N    1 
HETATM 136 C  CA   . AIB A 1 9  ? 1.81182  1.77103   2.05348  1.000 8.97025  ? 9   AIB A CA   1 
HETATM 137 C  C    . AIB A 1 9  ? 1.34143  3.15682   2.52246  1.000 7.82803  ? 9   AIB A C    1 
HETATM 138 O  O    . AIB A 1 9  ? 1.69319  4.22082   2.00671  1.000 7.92387  ? 9   AIB A O    1 
HETATM 139 C  CB1  . AIB A 1 9  ? 3.10487  1.95035   1.24182  1.000 10.40811 ? 9   AIB A CB1  1 
HETATM 140 C  CB2  . AIB A 1 9  ? 0.70851  1.26617   1.10807  1.000 12.22316 ? 9   AIB A CB2  1 
HETATM 141 H  H    . AIB A 1 9  ? 1.21029  0.19220   3.18097  1.000 9.16315  ? 9   AIB A H    1 
HETATM 142 H  HB11 . AIB A 1 9  ? 3.49273  0.95257   0.92646  1.000 12.48974 ? 9   AIB A HB11 1 
HETATM 143 H  HB12 . AIB A 1 9  ? 3.87397  2.46272   1.86746  1.000 12.48974 ? 9   AIB A HB12 1 
HETATM 144 H  HB13 . AIB A 1 9  ? 2.89773  2.56748   0.33535  1.000 12.48974 ? 9   AIB A HB13 1 
HETATM 145 H  HB21 . AIB A 1 9  ? 1.06665  1.34757   0.05318  1.000 14.66779 ? 9   AIB A HB21 1 
HETATM 146 H  HB22 . AIB A 1 9  ? -0.20620 1.89182   1.24798  1.000 14.66779 ? 9   AIB A HB22 1 
HETATM 147 H  HB23 . AIB A 1 9  ? 0.48014  0.19997   1.35046  1.000 14.66779 ? 9   AIB A HB23 1 
ATOM   148 N  N    . LEU A 1 10 ? 0.47432  3.11441   3.52885  1.000 7.22493  ? 10  LEU A N    1 
ATOM   149 C  CA   . LEU A 1 10 ? -0.18640 4.32228   4.00454  1.000 8.13133  ? 10  LEU A CA   1 
ATOM   150 C  C    . LEU A 1 10 ? 0.62141  5.11518   5.00109  1.000 8.66466  ? 10  LEU A C    1 
ATOM   151 O  O    . LEU A 1 10 ? 0.32534  6.27461   5.24174  1.000 9.96083  ? 10  LEU A O    1 
ATOM   152 C  CB   . LEU A 1 10 ? -1.60011 4.04845   4.54334  1.000 11.12891 ? 10  LEU A CB   1 
ATOM   153 C  CG   . LEU A 1 10 ? -2.51488 3.38957   3.50577  1.000 12.60693 ? 10  LEU A CG   1 
ATOM   154 C  CD1  . LEU A 1 10 ? -3.76523 2.83274   4.16461  1.000 13.76014 ? 10  LEU A CD1  1 
ATOM   155 C  CD2  . LEU A 1 10 ? -2.85331 4.37472   2.39737  1.000 14.20300 ? 10  LEU A CD2  1 
ATOM   156 H  H    . LEU A 1 10 ? 0.25265  2.39901   3.95154  1.000 8.66991  ? 10  LEU A H    1 
ATOM   157 H  HA   . LEU A 1 10 ? -0.28149 4.89071   3.22432  1.000 9.75760  ? 10  LEU A HA   1 
ATOM   158 H  HB2  . LEU A 1 10 ? -1.53603 3.45479   5.30778  1.000 13.35469 ? 10  LEU A HB2  1 
ATOM   159 H  HB3  . LEU A 1 10 ? -2.00388 4.88937   4.80928  1.000 13.35469 ? 10  LEU A HB3  1 
ATOM   160 H  HG   . LEU A 1 10 ? -2.05184 2.64079   3.09857  1.000 15.12831 ? 10  LEU A HG   1 
ATOM   161 H  HD11 . LEU A 1 10 ? -4.31908 2.41367   3.48746  1.000 16.51216 ? 10  LEU A HD11 1 
ATOM   162 H  HD12 . LEU A 1 10 ? -3.50585 2.17790   4.83155  1.000 16.51216 ? 10  LEU A HD12 1 
ATOM   163 H  HD13 . LEU A 1 10 ? -4.25060 3.55936   4.58574  1.000 16.51216 ? 10  LEU A HD13 1 
ATOM   164 H  HD21 . LEU A 1 10 ? -3.44808 3.94454   1.76325  1.000 17.04359 ? 10  LEU A HD21 1 
ATOM   165 H  HD22 . LEU A 1 10 ? -3.28847 5.14977   2.78573  1.000 17.04359 ? 10  LEU A HD22 1 
ATOM   166 H  HD23 . LEU A 1 10 ? -2.03417 4.64345   1.95274  1.000 17.04359 ? 10  LEU A HD23 1 
HETATM 167 N  N    . NH2 A 1 11 ? 1.85508  4.58598   5.47526  1.000 9.36880  ? 11  NH2 A N    1 
HETATM 168 H  HN1  . NH2 A 1 11 ? 1.74203  4.90979   6.29565  1.000 11.24256 ? 11  NH2 A HN1  1 
HETATM 169 H  HN2  . NH2 A 1 11 ? 1.94229  3.70688   5.57609  1.000 11.24256 ? 11  NH2 A HN2  1 
HETATM 170 CO CO   . CO  B 2 .  ? -5.51650 -2.79436  10.14700 0.50  6.22235  ? 101 CO  A CO   1 
HETATM 171 C  C    . ACT C 3 .  ? -5.54742 -5.27079  10.19806 0.436 7.63985  ? 102 ACT A C    1 
HETATM 172 O  O    . ACT C 3 .  ? -4.36048 -4.92916  9.93620  0.436 7.60045  ? 102 ACT A O    1 
HETATM 173 O  OXT  . ACT C 3 .  ? -6.52334 -4.52611  10.46949 0.436 7.19076  ? 102 ACT A OXT  1 
HETATM 174 C  CH3  . ACT C 3 .  ? -5.87319 -6.82249  10.18958 0.436 5.00000  ? 102 ACT A CH3  1 
HETATM 175 H  H1   . ACT C 3 .  ? -5.05001 -7.32558  10.29045 0.436 6.00000  ? 102 ACT A H1   1 
HETATM 176 H  H2   . ACT C 3 .  ? -6.29641 -7.05876  9.34937  0.436 6.00000  ? 102 ACT A H2   1 
HETATM 177 H  H3   . ACT C 3 .  ? -6.47204 -7.03049  10.92376 0.436 6.00000  ? 102 ACT A H3   1 
HETATM 178 O  O    . HOH D 4 .  ? 0.71519  -10.32249 7.06352  1.000 49.47804 ? 201 HOH A O    1 
HETATM 179 O  O    . HOH D 4 .  ? -8.96112 -5.79638  10.18313 1.000 28.62743 ? 202 HOH A O    1 
HETATM 180 O  O    . HOH D 4 .  ? 4.60521  3.06767   6.76056  1.000 32.13460 ? 203 HOH A O    1 
HETATM 181 O  O    . HOH D 4 .  ? -0.91573 2.99283   8.37580  1.000 38.49843 ? 204 HOH A O    1 
HETATM 182 O  O    . HOH D 4 .  ? 0.00000  1.59881   10.14700 0.50  20.22793 ? 205 HOH A O    1 
HETATM 183 O  O    A HOH D 4 .  ? -1.83229 -8.96335  6.46778  0.464 6.84318  ? 206 HOH A O    1 
HETATM 184 O  O    . HOH D 4 .  ? 2.93599  2.49325   8.71168  1.000 33.31296 ? 207 HOH A O    1 
HETATM 185 O  O    . HOH D 4 .  ? 0.67587  -4.09821  9.55194  1.000 38.71615 ? 208 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   . ACE A 1  ? 0.08071 0.05286 0.10431 0.00644  0.01647  -0.00845 1   ACE A C   
2   O  O   . ACE A 1  ? 0.08590 0.04639 0.11363 -0.00395 0.00977  -0.01191 1   ACE A O   
3   C  CH3 . ACE A 1  ? 0.11930 0.07810 0.11640 0.01180  -0.02250 -0.01430 1   ACE A CH3 
7   N  N   . LEU A 2  ? 0.07527 0.04199 0.09425 -0.00428 0.01613  -0.00774 2   LEU A N   
8   C  CA  . LEU A 2  ? 0.08872 0.04094 0.09323 0.00130  0.00351  -0.00579 2   LEU A CA  
9   C  C   . LEU A 2  ? 0.07709 0.04254 0.09452 0.00621  -0.00523 0.00152  2   LEU A C   
10  O  O   . LEU A 2  ? 0.08598 0.04696 0.08697 -0.00458 0.00006  -0.00245 2   LEU A O   
11  C  CB  . LEU A 2  ? 0.09285 0.05834 0.10466 0.01136  -0.00913 -0.01660 2   LEU A CB  
12  C  CG  . LEU A 2  ? 0.12885 0.07542 0.10913 0.01261  -0.02882 -0.02083 2   LEU A CG  
13  C  CD1 . LEU A 2  ? 0.18731 0.08428 0.10913 0.00018  -0.03877 -0.01515 2   LEU A CD1 
14  C  CD2 . LEU A 2  ? 0.13639 0.09093 0.11774 0.03148  -0.03664 -0.02931 2   LEU A CD2 
26  N  N   . AIB A 3  ? 0.09058 0.04930 0.09924 -0.00514 0.00993  -0.01278 3   AIB A N   
27  C  CA  . AIB A 3  ? 0.08679 0.06376 0.10845 -0.01473 0.01651  -0.01556 3   AIB A CA  
28  C  C   . AIB A 3  ? 0.08676 0.06208 0.09447 -0.00690 0.00887  -0.01062 3   AIB A C   
29  O  O   . AIB A 3  ? 0.09320 0.05834 0.09526 -0.01043 0.00452  -0.01384 3   AIB A O   
30  C  CB1 . AIB A 3  ? 0.10497 0.06997 0.12633 -0.00327 0.01405  -0.02230 3   AIB A CB1 
31  C  CB2 . AIB A 3  ? 0.10987 0.07788 0.11268 -0.03735 0.04475  -0.02041 3   AIB A CB2 
39  N  N   A GLU A 4  ? 0.08337 0.05920 0.09432 -0.01323 -0.00005 -0.00371 4   GLU A N   
40  N  N   B GLU A 4  ? 0.09285 0.06167 0.09614 -0.01622 0.00076  -0.00534 4   GLU A N   
41  C  CA  A GLU A 4  ? 0.08522 0.07222 0.10834 0.01239  -0.01358 0.00520  4   GLU A CA  
42  C  CA  B GLU A 4  ? 0.10569 0.07601 0.11063 -0.00131 -0.01002 0.00222  4   GLU A CA  
43  C  C   A GLU A 4  ? 0.07037 0.06077 0.11426 0.00347  -0.00953 -0.00305 4   GLU A C   
44  C  C   B GLU A 4  ? 0.07872 0.06312 0.11653 -0.00811 -0.00663 -0.00230 4   GLU A C   
45  O  O   A GLU A 4  ? 0.08885 0.06043 0.11963 0.01352  -0.01723 -0.01321 4   GLU A O   
46  O  O   B GLU A 4  ? 0.07309 0.06005 0.12319 0.00203  -0.01337 -0.00813 4   GLU A O   
47  C  CB  A GLU A 4  ? 0.11515 0.09791 0.13409 0.00574  -0.01545 0.02097  4   GLU A CB  
48  C  CB  B GLU A 4  ? 0.16139 0.10352 0.13422 -0.02036 -0.01009 0.01506  4   GLU A CB  
49  C  CG  A GLU A 4  ? 0.17195 0.11844 0.15324 0.02139  0.00371  0.02915  4   GLU A CG  
50  C  CG  B GLU A 4  ? 0.23599 0.12613 0.14937 -0.02238 -0.00199 0.02056  4   GLU A CG  
51  C  CD  A GLU A 4  ? 0.22707 0.13564 0.15839 0.02092  0.01932  0.03791  4   GLU A CD  
52  C  CD  B GLU A 4  ? 0.30233 0.14594 0.15537 -0.01236 0.01116  0.02187  4   GLU A CD  
53  O  OE1 A GLU A 4  ? 0.24250 0.14378 0.16886 0.03947  0.02347  0.04765  4   GLU A OE1 
54  O  OE1 B GLU A 4  ? 0.30015 0.13904 0.15546 -0.03577 0.01250  0.01598  4   GLU A OE1 
55  O  OE2 A GLU A 4  ? 0.25940 0.14834 0.15329 0.02802  0.01753  0.03586  4   GLU A OE2 
56  O  OE2 B GLU A 4  ? 0.31194 0.15443 0.15647 0.01149  0.01339  0.02755  4   GLU A OE2 
69  N  N   . AIB A 5  ? 0.08506 0.05540 0.11374 -0.01010 0.00889  -0.00872 5   AIB A N   
70  C  CA  . AIB A 5  ? 0.08819 0.06563 0.11873 -0.03576 0.03255  -0.01512 5   AIB A CA  
71  C  C   . AIB A 5  ? 0.11548 0.05901 0.10548 -0.02520 0.01765  -0.00407 5   AIB A C   
72  O  O   . AIB A 5  ? 0.14924 0.05945 0.11475 -0.03781 0.03454  -0.01114 5   AIB A O   
73  C  CB1 . AIB A 5  ? 0.14847 0.06989 0.13851 -0.03643 0.04285  -0.01933 5   AIB A CB1 
74  C  CB2 . AIB A 5  ? 0.15094 0.06880 0.11604 -0.03365 0.04877  -0.01540 5   AIB A CB2 
82  N  N   . LEU A 6  ? 0.10554 0.04816 0.09828 -0.01461 0.00222  0.00498  6   LEU A N   
83  C  CA  . LEU A 6  ? 0.13553 0.05408 0.10743 -0.01084 -0.01710 0.00234  6   LEU A CA  
84  C  C   . LEU A 6  ? 0.11943 0.05812 0.11155 -0.01016 -0.00153 0.00831  6   LEU A C   
85  O  O   . LEU A 6  ? 0.14049 0.05419 0.11631 -0.01368 -0.00551 0.00715  6   LEU A O   
86  C  CB  . LEU A 6  ? 0.15917 0.05771 0.11480 0.00661  -0.03569 -0.00714 6   LEU A CB  
87  C  CG  . LEU A 6  ? 0.16232 0.08845 0.12252 0.00824  -0.04156 -0.00664 6   LEU A CG  
88  C  CD1 . LEU A 6  ? 0.18497 0.10833 0.13316 0.03523  -0.05744 -0.02977 6   LEU A CD1 
89  C  CD2 . LEU A 6  ? 0.26717 0.10878 0.12181 -0.01758 -0.04908 0.01273  6   LEU A CD2 
101 N  N   . HIS A 7  ? 0.09048 0.06459 0.10735 -0.00906 -0.00260 -0.00691 7   HIS A N   
102 C  CA  . HIS A 7  ? 0.09154 0.06798 0.11058 -0.00771 0.00841  -0.01361 7   HIS A CA  
103 C  C   . HIS A 7  ? 0.09737 0.05788 0.11683 -0.00351 0.01294  -0.00064 7   HIS A C   
104 O  O   . HIS A 7  ? 0.11671 0.07009 0.13970 -0.01617 0.01024  -0.02003 7   HIS A O   
105 C  CB  . HIS A 7  ? 0.10042 0.08557 0.11974 -0.01283 -0.00086 -0.01269 7   HIS A CB  
106 C  CG  . HIS A 7  ? 0.10777 0.08690 0.12243 -0.00558 0.00871  -0.01900 7   HIS A CG  
107 N  ND1 . HIS A 7  ? 0.13946 0.09301 0.13961 -0.04687 0.03743  -0.02726 7   HIS A ND1 
108 C  CD2 . HIS A 7  ? 0.07324 0.07973 0.11525 -0.01506 0.00824  -0.01622 7   HIS A CD2 
109 C  CE1 . HIS A 7  ? 0.13425 0.09616 0.13182 -0.03495 0.03506  -0.02729 7   HIS A CE1 
110 N  NE2 . HIS A 7  ? 0.08265 0.08477 0.11266 -0.01822 0.01042  -0.01696 7   HIS A NE2 
118 N  N   . HIS A 8  ? 0.09295 0.05632 0.10095 0.00401  0.01201  0.00807  8   HIS A N   
119 C  CA  . HIS A 8  ? 0.09468 0.06319 0.10423 -0.00809 0.01055  0.00964  8   HIS A CA  
120 C  C   . HIS A 8  ? 0.10701 0.06060 0.11112 -0.01348 0.01129  0.01296  8   HIS A C   
121 O  O   . HIS A 8  ? 0.10362 0.06657 0.12028 -0.01725 0.01018  0.01632  8   HIS A O   
122 C  CB  . HIS A 8  ? 0.08958 0.06526 0.09996 0.00285  0.01725  0.00500  8   HIS A CB  
123 C  CG  . HIS A 8  ? 0.07132 0.06725 0.09549 0.00442  0.00933  0.00772  8   HIS A CG  
124 N  ND1 . HIS A 8  ? 0.06845 0.07445 0.09654 -0.00660 -0.00507 0.00058  8   HIS A ND1 
125 C  CD2 . HIS A 8  ? 0.07725 0.06610 0.09209 0.00356  0.00016  0.00178  8   HIS A CD2 
126 C  CE1 . HIS A 8  ? 0.09165 0.06602 0.09518 -0.00166 -0.01467 0.00015  8   HIS A CE1 
127 N  NE2 . HIS A 8  ? 0.08448 0.06014 0.08604 0.00135  -0.00149 -0.00292 8   HIS A NE2 
135 N  N   . AIB A 9  ? 0.13569 0.05350 0.10094 -0.02224 0.01675  0.01390  9   AIB A N   
136 C  CA  . AIB A 9  ? 0.17464 0.06297 0.10321 -0.03105 -0.00249 0.00178  9   AIB A CA  
137 C  C   . AIB A 9  ? 0.12118 0.06314 0.11312 -0.02847 -0.01407 0.00800  9   AIB A C   
138 O  O   . AIB A 9  ? 0.12215 0.06693 0.11198 -0.02398 -0.02707 0.01289  9   AIB A O   
139 C  CB1 . AIB A 9  ? 0.21840 0.06974 0.10732 -0.02261 0.02945  0.00188  9   AIB A CB1 
140 C  CB2 . AIB A 9  ? 0.26900 0.08768 0.10775 -0.05435 -0.03221 0.00676  9   AIB A CB2 
148 N  N   . LEU A 10 ? 0.08541 0.05850 0.13060 -0.01638 -0.02733 0.01036  10  LEU A N   
149 C  CA  . LEU A 10 ? 0.08031 0.07556 0.15309 -0.00888 -0.01208 0.01798  10  LEU A CA  
150 C  C   . LEU A 10 ? 0.10717 0.08033 0.14172 -0.00467 0.02459  -0.00511 10  LEU A C   
151 O  O   . LEU A 10 ? 0.14835 0.08173 0.14839 -0.02297 0.05019  -0.01527 10  LEU A O   
152 C  CB  . LEU A 10 ? 0.12378 0.10409 0.19498 0.00059  -0.01164 0.03031  10  LEU A CB  
153 C  CG  . LEU A 10 ? 0.11821 0.13271 0.22808 0.00293  -0.02241 0.03982  10  LEU A CG  
154 C  CD1 . LEU A 10 ? 0.12035 0.15465 0.24782 -0.00178 -0.02979 0.04856  10  LEU A CD1 
155 C  CD2 . LEU A 10 ? 0.16128 0.14310 0.23527 0.01862  -0.03352 0.03417  10  LEU A CD2 
167 N  N   . NH2 A 11 ? 0.11516 0.10280 0.13800 -0.00003 0.00528  -0.01833 11  NH2 A N   
170 CO CO  . CO  B .  ? 0.08330 0.06945 0.08367 0.00000  -0.00363 0.00000  101 CO  A CO  
171 C  C   . ACT C .  ? 0.15794 0.06380 0.06854 -0.00213 -0.01293 0.00079  102 ACT A C   
172 O  O   . ACT C .  ? 0.16762 0.04706 0.07411 0.02069  -0.01159 0.00209  102 ACT A O   
173 O  OXT . ACT C .  ? 0.16422 0.04764 0.06136 -0.02268 -0.01554 -0.00067 102 ACT A OXT 
174 C  CH3 . ACT C .  ? 0.06333 0.06333 0.06333 0.00000  0.00000  0.00000  102 ACT A CH3 
178 O  O   . HOH D .  ? 0.68957 0.62035 0.57002 -0.06434 -0.20484 -0.20439 201 HOH A O   
179 O  O   . HOH D .  ? 0.34843 0.30763 0.43164 -0.11902 -0.11882 0.16558  202 HOH A O   
180 O  O   . HOH D .  ? 0.38571 0.39587 0.43939 -0.15533 -0.14908 -0.03644 203 HOH A O   
181 O  O   . HOH D .  ? 0.54238 0.44504 0.47535 0.00057  0.02869  -0.07816 204 HOH A O   
182 O  O   . HOH D .  ? 0.29551 0.21691 0.25615 0.00000  0.05351  0.00000  205 HOH A O   
183 O  O   A HOH D .  ? 0.07783 0.10475 0.07742 -0.00646 -0.03713 -0.02783 206 HOH A O   
184 O  O   . HOH D .  ? 0.67212 0.35138 0.24224 -0.01504 -0.01003 0.02241  207 HOH A O   
185 O  O   . HOH D .  ? 0.49730 0.62532 0.34841 -0.03921 -0.03112 -0.04387 208 HOH A O   
# 
