data_9EG5
# 
_entry.id   9EG5 
# 
_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   9EG5         pdb_00009eg5 10.2210/pdb9eg5/pdb 
WWPDB D_1000288351 ?            ?                   
# 
_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                        9EG5 
_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.' 
_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 A8S'   991.187 1 ? ? ? ? 
2 non-polymer syn 'COBALT (II) ION' 58.933  1 ? ? ? ? 
3 non-polymer syn METHANOL          32.042  1 ? ? ? ? 
4 non-polymer syn ACETONITRILE      41.052  1 ? ? ? ? 
5 water       nat water             18.015  6 ? ? ? ? 
# 
_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)LHS(AIB)L(NH2)' 
_entity_poly.pdbx_seq_one_letter_code_can   XLAEALHSALX 
_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 METHANOL          MOH 
4 ACETONITRILE      CCN 
5 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  SER 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 
CCN non-polymer         . ACETONITRILE                 ? 'C2 H3 N'        41.052  
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 
MOH non-polymer         . METHANOL                     ? 'C H4 O'         32.042  
NH2 non-polymer         . 'AMINO GROUP'                ? 'H2 N'           16.023  
SER 'L-peptide linking' y SERINE                       ? 'C3 H7 N O3'     105.093 
# 
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  SER 8  8  8  SER SER 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 MOH 1 102 7 MOH MOH A . 
D 4 CCN 1 103 8 CCN CCN A . 
E 5 HOH 1 201 6 HOH HOH A . 
E 5 HOH 2 202 3 HOH HOH A . 
E 5 HOH 3 203 1 HOH HOH A . 
E 5 HOH 4 204 4 HOH HOH A . 
E 5 HOH 5 205 2 HOH HOH A . 
E 5 HOH 6 206 5 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                   104.140 
_cell.angle_beta_esd               ? 
_cell.angle_gamma                  90.000 
_cell.angle_gamma_esd              ? 
_cell.entry_id                     9EG5 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     31.174 
_cell.length_a_esd                 ? 
_cell.length_b                     10.726 
_cell.length_b_esd                 ? 
_cell.length_c                     21.116 
_cell.length_c_esd                 ? 
_cell.volume                       6846.682 
_cell.volume_esd                   ? 
_cell.Z_PDB                        4 
_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                         9EG5 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                5 
_symmetry.space_group_name_Hall            'C 2y' 
_symmetry.space_group_name_H-M             'C 1 2 1' 
_symmetry.pdbx_full_space_group_name_H-M   ? 
# 
_exptl.absorpt_coefficient_mu     ? 
_exptl.absorpt_correction_T_max   ? 
_exptl.absorpt_correction_T_min   ? 
_exptl.absorpt_correction_type    ? 
_exptl.absorpt_process_details    ? 
_exptl.entry_id                   9EG5 
_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             1.70 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          27.55 
_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, methanol, cobalt acetate' 
_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         2022-07-06 
_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   0.729405 
_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        0.729405 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   21-ID-D 
_diffrn_source.pdbx_synchrotron_site       APS 
# 
_reflns.B_iso_Wilson_estimate                          7.68 
_reflns.entry_id                                       9EG5 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              0.98 
_reflns.d_resolution_low                               20.48 
_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                                     6822 
_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                           89.47 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                3.3 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          10.25 
_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                                   0.995 
_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                                    0.98 
_reflns_shell.d_res_low                                     1.06 
_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                             834 
_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                                  0.971 
_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                                 9EG5 
_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                            0.98 
_refine.ls_d_res_low                             20.48 
_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                     3646 
_refine.ls_number_reflns_R_free                  683 
_refine.ls_number_reflns_R_work                  6125 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    89.47 
_refine.ls_percent_reflns_R_free                 10.03 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.1163 
_refine.ls_R_factor_R_free                       0.1378 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.1140 
_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                          1.56 
_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                 18.5158 
_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                            0.0635 
_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                       0.98 
_refine_hist.d_res_low                        20.48 
_refine_hist.number_atoms_solvent             6 
_refine_hist.number_atoms_total               83 
_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        67 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         10 
_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' ? 0.0081  ? 72 ? f_bond_d           ? ? 
'X-RAY DIFFRACTION' ? 1.7297  ? 97 ? f_angle_d          ? ? 
'X-RAY DIFFRACTION' ? 0.0927  ? 9  ? f_chiral_restr     ? ? 
'X-RAY DIFFRACTION' ? 0.0056  ? 10 ? f_plane_restr      ? ? 
'X-RAY DIFFRACTION' ? 24.8782 ? 11 ? 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' 0.98 1.06  . . 89  792  58.81 . . . . 0.1518 . . . . . . . . . . . 0.1630 
'X-RAY DIFFRACTION' 1.06 1.16  . . 144 1315 94.74 . . . . 0.1339 . . . . . . . . . . . 0.1590 
'X-RAY DIFFRACTION' 1.16 1.33  . . 146 1345 98.48 . . . . 0.1361 . . . . . . . . . . . 0.1669 
'X-RAY DIFFRACTION' 1.33 1.67  . . 154 1326 97.11 . . . . 0.1124 . . . . . . . . . . . 0.1358 
'X-RAY DIFFRACTION' 1.68 20.48 . . 150 1347 97.91 . . . . 0.1016 . . . . . . . . . . . 0.1243 
# 
_struct.entry_id                     9EG5 
_struct.title                        'Co-MAHF-9 A8S 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        9EG5 
_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 ? 
E N N 5 ? 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    PDB 
_struct_ref.db_code                    9EG5 
_struct_ref.pdbx_db_accession          9EG5 
_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              9EG5 
_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             9EG5 
_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,D,E 
# 
_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   ? ? ? 1_555 A LEU 2  N  ? ? A ACE 1  A LEU 2   1_555 ? ? ? ? ? ? ? 1.415 ? ? 
covale2 covale both ? A LEU 2  C   ? ? ? 1_555 A AIB 3  N  ? ? A LEU 2  A AIB 3   1_555 ? ? ? ? ? ? ? 1.330 ? ? 
covale3 covale both ? A AIB 3  C   ? ? ? 1_555 A GLU 4  N  ? ? A AIB 3  A GLU 4   1_555 ? ? ? ? ? ? ? 1.324 ? ? 
covale4 covale both ? A GLU 4  C   ? ? ? 1_555 A AIB 5  N  ? ? A GLU 4  A AIB 5   1_555 ? ? ? ? ? ? ? 1.332 ? ? 
covale5 covale both ? A AIB 5  C   ? ? ? 1_555 A LEU 6  N  ? ? A AIB 5  A LEU 6   1_555 ? ? ? ? ? ? ? 1.335 ? ? 
covale6 covale both ? A SER 8  C   ? ? ? 1_555 A AIB 9  N  ? ? A SER 8  A AIB 9   1_555 ? ? ? ? ? ? ? 1.330 ? ? 
covale7 covale both ? A AIB 9  C   ? ? ? 1_555 A LEU 10 N  ? ? A AIB 9  A LEU 10  1_555 ? ? ? ? ? ? ? 1.328 ? ? 
covale8 covale both ? A LEU 10 C   ? ? ? 1_555 A NH2 11 N  ? ? A LEU 10 A NH2 11  1_555 ? ? ? ? ? ? ? 1.425 ? ? 
metalc1 metalc ?    ? A GLU 4  OE1 ? ? ? 1_555 B CO  .  CO ? ? A GLU 4  A CO  101 1_555 ? ? ? ? ? ? ? 2.021 ? ? 
metalc2 metalc ?    ? A GLU 4  OE2 ? ? ? 1_555 B CO  .  CO ? ? A GLU 4  A CO  101 1_555 ? ? ? ? ? ? ? 2.627 ? ? 
metalc3 metalc ?    ? A GLU 4  OE1 ? ? ? 1_555 B CO  .  CO ? ? A GLU 4  A CO  101 2_556 ? ? ? ? ? ? ? 2.021 ? ? 
metalc4 metalc ?    ? A GLU 4  OE2 ? ? ? 1_555 B CO  .  CO ? ? A GLU 4  A CO  101 2_556 ? ? ? ? ? ? ? 2.627 ? ? 
metalc5 metalc ?    ? A HIS 7  ND1 ? ? ? 1_555 B CO  .  CO ? ? A HIS 7  A CO  101 1_555 ? ? ? ? ? ? ? 2.019 ? ? 
metalc6 metalc ?    ? A HIS 7  ND1 ? ? ? 1_555 B CO  .  CO ? ? A HIS 7  A CO  101 2_556 ? ? ? ? ? ? ? 2.019 ? ? 
# 
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  OE1 ? A GLU 4 ? A GLU 4 ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 OE2 ? A GLU 4 ? A GLU 4 ? 1_555 54.2  ? 
2  OE1 ? A GLU 4 ? A GLU 4 ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 OE1 ? A GLU 4 ? A GLU 4 ? 1_555 0.0   ? 
3  OE2 ? A GLU 4 ? A GLU 4 ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 OE1 ? A GLU 4 ? A GLU 4 ? 1_555 54.2  ? 
4  OE1 ? A GLU 4 ? A GLU 4 ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 OE2 ? A GLU 4 ? A GLU 4 ? 1_555 54.2  ? 
5  OE2 ? A GLU 4 ? A GLU 4 ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 OE2 ? A GLU 4 ? A GLU 4 ? 1_555 0.0   ? 
6  OE1 ? A GLU 4 ? A GLU 4 ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 OE2 ? A GLU 4 ? A GLU 4 ? 1_555 54.2  ? 
7  OE1 ? A GLU 4 ? A GLU 4 ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 ND1 ? A HIS 7 ? A HIS 7 ? 1_555 106.6 ? 
8  OE2 ? A GLU 4 ? A GLU 4 ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 ND1 ? A HIS 7 ? A HIS 7 ? 1_555 82.1  ? 
9  OE1 ? A GLU 4 ? A GLU 4 ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 ND1 ? A HIS 7 ? A HIS 7 ? 1_555 106.6 ? 
10 OE2 ? A GLU 4 ? A GLU 4 ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 ND1 ? A HIS 7 ? A HIS 7 ? 1_555 82.1  ? 
11 OE1 ? A GLU 4 ? A GLU 4 ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 ND1 ? A HIS 7 ? A HIS 7 ? 1_555 106.6 ? 
12 OE2 ? A GLU 4 ? A GLU 4 ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 ND1 ? A HIS 7 ? A HIS 7 ? 1_555 82.1  ? 
13 OE1 ? A GLU 4 ? A GLU 4 ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 ND1 ? A HIS 7 ? A HIS 7 ? 1_555 106.6 ? 
14 OE2 ? A GLU 4 ? A GLU 4 ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 ND1 ? A HIS 7 ? A HIS 7 ? 1_555 82.1  ? 
15 ND1 ? A HIS 7 ? A HIS 7 ? 1_555 CO ? B CO . ? A CO 101 ? 1_555 ND1 ? 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  ? .   . .  . 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                   9EG5 
_pdbx_entry_details.has_ligand_of_interest     N 
_pdbx_entry_details.compound_details           ? 
_pdbx_entry_details.source_details             ? 
_pdbx_entry_details.nonpolymer_details         ? 
_pdbx_entry_details.sequence_details           ? 
_pdbx_entry_details.has_protein_modification   Y 
# 
_pdbx_struct_special_symmetry.id              1 
_pdbx_struct_special_symmetry.PDB_model_num   1 
_pdbx_struct_special_symmetry.auth_asym_id    A 
_pdbx_struct_special_symmetry.auth_comp_id    CO 
_pdbx_struct_special_symmetry.auth_seq_id     101 
_pdbx_struct_special_symmetry.PDB_ins_code    ? 
_pdbx_struct_special_symmetry.label_asym_id   B 
_pdbx_struct_special_symmetry.label_comp_id   CO 
_pdbx_struct_special_symmetry.label_seq_id    . 
# 
loop_
_space_group_symop.id 
_space_group_symop.operation_xyz 
1 x,y,z           
2 -x,y,-z         
3 x+1/2,y+1/2,z   
4 -x+1/2,y+1/2,-z 
# 
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  
CCN N    N  N N 24  
CCN C1   C  N N 25  
CCN C2   C  N N 26  
CCN H21  H  N N 27  
CCN H22  H  N N 28  
CCN H23  H  N N 29  
CO  CO   CO N N 30  
GLU N    N  N N 31  
GLU CA   C  N S 32  
GLU C    C  N N 33  
GLU O    O  N N 34  
GLU CB   C  N N 35  
GLU CG   C  N N 36  
GLU CD   C  N N 37  
GLU OE1  O  N N 38  
GLU OE2  O  N N 39  
GLU OXT  O  N N 40  
GLU H    H  N N 41  
GLU H2   H  N N 42  
GLU HA   H  N N 43  
GLU HB2  H  N N 44  
GLU HB3  H  N N 45  
GLU HG2  H  N N 46  
GLU HG3  H  N N 47  
GLU HE2  H  N N 48  
GLU HXT  H  N N 49  
HIS N    N  N N 50  
HIS CA   C  N S 51  
HIS C    C  N N 52  
HIS O    O  N N 53  
HIS CB   C  N N 54  
HIS CG   C  Y N 55  
HIS ND1  N  Y N 56  
HIS CD2  C  Y N 57  
HIS CE1  C  Y N 58  
HIS NE2  N  Y N 59  
HIS OXT  O  N N 60  
HIS H    H  N N 61  
HIS H2   H  N N 62  
HIS HA   H  N N 63  
HIS HB2  H  N N 64  
HIS HB3  H  N N 65  
HIS HD1  H  N N 66  
HIS HD2  H  N N 67  
HIS HE1  H  N N 68  
HIS HE2  H  N N 69  
HIS HXT  H  N N 70  
HOH O    O  N N 71  
HOH H1   H  N N 72  
HOH H2   H  N N 73  
LEU N    N  N N 74  
LEU CA   C  N S 75  
LEU C    C  N N 76  
LEU O    O  N N 77  
LEU CB   C  N N 78  
LEU CG   C  N N 79  
LEU CD1  C  N N 80  
LEU CD2  C  N N 81  
LEU OXT  O  N N 82  
LEU H    H  N N 83  
LEU H2   H  N N 84  
LEU HA   H  N N 85  
LEU HB2  H  N N 86  
LEU HB3  H  N N 87  
LEU HG   H  N N 88  
LEU HD11 H  N N 89  
LEU HD12 H  N N 90  
LEU HD13 H  N N 91  
LEU HD21 H  N N 92  
LEU HD22 H  N N 93  
LEU HD23 H  N N 94  
LEU HXT  H  N N 95  
MOH C    C  N N 96  
MOH O    O  N N 97  
MOH H1   H  N N 98  
MOH H2   H  N N 99  
MOH H3   H  N N 100 
MOH HO   H  N N 101 
NH2 N    N  N N 102 
NH2 HN1  H  N N 103 
NH2 HN2  H  N N 104 
SER N    N  N N 105 
SER CA   C  N S 106 
SER C    C  N N 107 
SER O    O  N N 108 
SER CB   C  N N 109 
SER OG   O  N N 110 
SER OXT  O  N N 111 
SER H    H  N N 112 
SER H2   H  N N 113 
SER HA   H  N N 114 
SER HB2  H  N N 115 
SER HB3  H  N N 116 
SER HG   H  N N 117 
SER HXT  H  N N 118 
# 
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  
CCN N   C1   trip N N 22  
CCN C1  C2   sing N N 23  
CCN C2  H21  sing N N 24  
CCN C2  H22  sing N N 25  
CCN C2  H23  sing N N 26  
GLU N   CA   sing N N 27  
GLU N   H    sing N N 28  
GLU N   H2   sing N N 29  
GLU CA  C    sing N N 30  
GLU CA  CB   sing N N 31  
GLU CA  HA   sing N N 32  
GLU C   O    doub N N 33  
GLU C   OXT  sing N N 34  
GLU CB  CG   sing N N 35  
GLU CB  HB2  sing N N 36  
GLU CB  HB3  sing N N 37  
GLU CG  CD   sing N N 38  
GLU CG  HG2  sing N N 39  
GLU CG  HG3  sing N N 40  
GLU CD  OE1  doub N N 41  
GLU CD  OE2  sing N N 42  
GLU OE2 HE2  sing N N 43  
GLU OXT HXT  sing N N 44  
HIS N   CA   sing N N 45  
HIS N   H    sing N N 46  
HIS N   H2   sing N N 47  
HIS CA  C    sing N N 48  
HIS CA  CB   sing N N 49  
HIS CA  HA   sing N N 50  
HIS C   O    doub N N 51  
HIS C   OXT  sing N N 52  
HIS CB  CG   sing N N 53  
HIS CB  HB2  sing N N 54  
HIS CB  HB3  sing N N 55  
HIS CG  ND1  sing Y N 56  
HIS CG  CD2  doub Y N 57  
HIS ND1 CE1  doub Y N 58  
HIS ND1 HD1  sing N N 59  
HIS CD2 NE2  sing Y N 60  
HIS CD2 HD2  sing N N 61  
HIS CE1 NE2  sing Y N 62  
HIS CE1 HE1  sing N N 63  
HIS NE2 HE2  sing N N 64  
HIS OXT HXT  sing N N 65  
HOH O   H1   sing N N 66  
HOH O   H2   sing N N 67  
LEU N   CA   sing N N 68  
LEU N   H    sing N N 69  
LEU N   H2   sing N N 70  
LEU CA  C    sing N N 71  
LEU CA  CB   sing N N 72  
LEU CA  HA   sing N N 73  
LEU C   O    doub N N 74  
LEU C   OXT  sing N N 75  
LEU CB  CG   sing N N 76  
LEU CB  HB2  sing N N 77  
LEU CB  HB3  sing N N 78  
LEU CG  CD1  sing N N 79  
LEU CG  CD2  sing N N 80  
LEU CG  HG   sing N N 81  
LEU CD1 HD11 sing N N 82  
LEU CD1 HD12 sing N N 83  
LEU CD1 HD13 sing N N 84  
LEU CD2 HD21 sing N N 85  
LEU CD2 HD22 sing N N 86  
LEU CD2 HD23 sing N N 87  
LEU OXT HXT  sing N N 88  
MOH C   O    sing N N 89  
MOH C   H1   sing N N 90  
MOH C   H2   sing N N 91  
MOH C   H3   sing N N 92  
MOH O   HO   sing N N 93  
NH2 N   HN1  sing N N 94  
NH2 N   HN2  sing N N 95  
SER N   CA   sing N N 96  
SER N   H    sing N N 97  
SER N   H2   sing N N 98  
SER CA  C    sing N N 99  
SER CA  CB   sing N N 100 
SER CA  HA   sing N N 101 
SER C   O    doub N N 102 
SER C   OXT  sing N N 103 
SER CB  OG   sing N N 104 
SER CB  HB2  sing N N 105 
SER CB  HB3  sing N N 106 
SER OG  HG   sing N N 107 
SER OXT HXT  sing N N 108 
# 
loop_
_pdbx_audit_support.funding_organization 
_pdbx_audit_support.country 
_pdbx_audit_support.grant_number 
_pdbx_audit_support.ordinal 
'Department of Energy (DOE, United States)'                                                'United States' DE-AC02-06CH11357 1 
'National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)' 'United States' 1R35GM15479301    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 1 2 1' 
_space_group.name_Hall        'C 2y' 
_space_group.IT_number        5 
_space_group.crystal_system   monoclinic 
_space_group.id               1 
# 
_atom_sites.entry_id                    9EG5 
_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]   0.032078 
_atom_sites.fract_transf_matrix[1][2]   0.000000 
_atom_sites.fract_transf_matrix[1][3]   0.008081 
_atom_sites.fract_transf_matrix[2][1]   0.000000 
_atom_sites.fract_transf_matrix[2][2]   0.093231 
_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]   0.048837 
_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  ? ? 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  ? -8.73491  -2.65762 3.46753  1.000 7.00806  ? 1   ACE A C    1 
HETATM 2   O  O    . ACE A 1 1  ? -7.66630  -3.33991 3.62958  1.000 7.23303  ? 1   ACE A O    1 
HETATM 3   C  CH3  . ACE A 1 1  ? -10.04092 -3.28991 3.85810  1.000 7.08881  ? 1   ACE A CH3  1 
HETATM 4   H  H1   . ACE A 1 1  ? -10.77056 -2.66103 3.74396  1.000 8.53411  ? 1   ACE A H1   1 
HETATM 5   H  H2   . ACE A 1 1  ? -10.01921 -3.56871 4.78692  1.000 8.53411  ? 1   ACE A H2   1 
HETATM 6   H  H3   . ACE A 1 1  ? -10.21914 -4.06902 3.30844  1.000 8.53411  ? 1   ACE A H3   1 
ATOM   7   N  N    . LEU A 1 2  ? -8.71129  -1.37934 2.86165  1.000 5.99881  ? 2   LEU A N    1 
ATOM   8   C  CA   . LEU A 1 2  ? -7.49777  -0.83827 2.31758  1.000 5.95644  ? 2   LEU A CA   1 
ATOM   9   C  C    . LEU A 1 2  ? -6.37667  -0.76785 3.35350  1.000 5.16425  ? 2   LEU A C    1 
ATOM   10  O  O    . LEU A 1 2  ? -5.23794  -1.16423 3.06755  1.000 5.77330  ? 2   LEU A O    1 
ATOM   11  C  CB   . LEU A 1 2  ? -7.81595  0.55164  1.77577  1.000 6.43182  ? 2   LEU A CB   1 
ATOM   12  C  CG   . LEU A 1 2  ? -6.65854  1.35269  1.19403  1.000 7.60658  ? 2   LEU A CG   1 
ATOM   13  C  CD1  . LEU A 1 2  ? -6.01273  0.61153  0.03837  1.000 8.84823  ? 2   LEU A CD1  1 
ATOM   14  C  CD2  . LEU A 1 2  ? -7.13755  2.71918  0.77356  1.000 9.08883  ? 2   LEU A CD2  1 
ATOM   15  H  H    . LEU A 1 2  ? -9.39152  -0.85331 2.80154  1.000 7.22610  ? 2   LEU A H    1 
ATOM   16  H  HA   . LEU A 1 2  ? -7.16508  -1.40810 1.60659  1.000 7.17526  ? 2   LEU A HA   1 
ATOM   17  H  HB2  . LEU A 1 2  ? -8.47369  0.45271  1.06973  1.000 7.74571  ? 2   LEU A HB2  1 
ATOM   18  H  HB3  . LEU A 1 2  ? -8.18574  1.07711  2.50243  1.000 7.74571  ? 2   LEU A HB3  1 
ATOM   19  H  HG   . LEU A 1 2  ? -5.97513  1.47031  1.87227  1.000 9.15543  ? 2   LEU A HG   1 
ATOM   20  H  HD11 . LEU A 1 2  ? -5.26402  1.13237  -0.29188 1.000 10.64540 ? 2   LEU A HD11 1 
ATOM   21  H  HD12 . LEU A 1 2  ? -5.70216  -0.25245 0.35141  1.000 10.64540 ? 2   LEU A HD12 1 
ATOM   22  H  HD13 . LEU A 1 2  ? -6.66874  0.49185  -0.66607 1.000 10.64540 ? 2   LEU A HD13 1 
ATOM   23  H  HD21 . LEU A 1 2  ? -6.38094  3.23385  0.45176  1.000 10.93413 ? 2   LEU A HD21 1 
ATOM   24  H  HD22 . LEU A 1 2  ? -7.79461  2.61989  0.06694  1.000 10.93413 ? 2   LEU A HD22 1 
ATOM   25  H  HD23 . LEU A 1 2  ? -7.53808  3.16240  1.53778  1.000 10.93413 ? 2   LEU A HD23 1 
HETATM 26  N  N    . AIB A 1 3  ? -6.67362  -0.22085 4.52919  1.000 6.01186  ? 3   AIB A N    1 
HETATM 27  C  CA   . AIB A 1 3  ? -5.64659  0.01044  5.53269  1.000 6.26888  ? 3   AIB A CA   1 
HETATM 28  C  C    . AIB A 1 3  ? -4.82170  -1.25629 5.78256  1.000 5.83228  ? 3   AIB A C    1 
HETATM 29  O  O    . AIB A 1 3  ? -3.59349  -1.28427 5.72031  1.000 6.20439  ? 3   AIB A O    1 
HETATM 30  C  CB1  . AIB A 1 3  ? -4.67540  1.11298  5.06189  1.000 6.72518  ? 3   AIB A CB1  1 
HETATM 31  C  CB2  . AIB A 1 3  ? -6.27272  0.45708  6.86123  1.000 7.62598  ? 3   AIB A CB2  1 
HETATM 32  H  H    . AIB A 1 3  ? -7.46941  0.36230  4.69847  1.000 7.24177  ? 3   AIB A H    1 
HETATM 33  H  HB11 . AIB A 1 3  ? -3.84095  1.21789  5.79547  1.000 8.09775  ? 3   AIB A HB11 1 
HETATM 34  H  HB12 . AIB A 1 3  ? -4.25554  0.84355  4.06360  1.000 8.09775  ? 3   AIB A HB12 1 
HETATM 35  H  HB13 . AIB A 1 3  ? -5.21896  2.08438  4.98204  1.000 8.09775  ? 3   AIB A HB13 1 
HETATM 36  H  HB21 . AIB A 1 3  ? -5.46162  0.60795  7.61425  1.000 9.17872  ? 3   AIB A HB21 1 
HETATM 37  H  HB22 . AIB A 1 3  ? -6.82477  1.41474  6.70057  1.000 9.17872  ? 3   AIB A HB22 1 
HETATM 38  H  HB23 . AIB A 1 3  ? -6.97811  -0.33306 7.21591  1.000 9.17872  ? 3   AIB A HB23 1 
ATOM   39  N  N    . GLU A 1 4  ? -5.52693  -2.34376 6.05422  1.000 6.25878  ? 4   GLU A N    1 
ATOM   40  C  CA   . GLU A 1 4  ? -4.84463  -3.57437 6.43410  1.000 7.19503  ? 4   GLU A CA   1 
ATOM   41  C  C    . GLU A 1 4  ? -4.28799  -4.35172 5.23821  1.000 6.83038  ? 4   GLU A C    1 
ATOM   42  O  O    . GLU A 1 4  ? -3.27726  -5.04211 5.38825  1.000 7.77795  ? 4   GLU A O    1 
ATOM   43  C  CB   . GLU A 1 4  ? -5.71985  -4.44946 7.32881  1.000 8.88153  ? 4   GLU A CB   1 
ATOM   44  C  CG   . GLU A 1 4  ? -6.08850  -3.79126 8.67181  1.000 10.53709 ? 4   GLU A CG   1 
ATOM   45  C  CD   . GLU A 1 4  ? -4.94098  -3.02399 9.31021  1.000 11.84173 ? 4   GLU A CD   1 
ATOM   46  O  OE1  . GLU A 1 4  ? -3.89281  -3.64163 9.55566  1.000 12.37102 ? 4   GLU A OE1  1 
ATOM   47  O  OE2  . GLU A 1 4  ? -5.08092  -1.81001 9.58044  1.000 13.69717 ? 4   GLU A OE2  1 
ATOM   48  H  H    . GLU A 1 4  ? -6.38493  -2.39551 6.02680  1.000 7.53806  ? 4   GLU A H    1 
ATOM   49  H  HA   . GLU A 1 4  ? -4.06960  -3.32470 6.96126  1.000 8.66157  ? 4   GLU A HA   1 
ATOM   50  H  HB2  . GLU A 1 4  ? -6.54542  -4.64748 6.85965  1.000 10.68537 ? 4   GLU A HB2  1 
ATOM   51  H  HB3  . GLU A 1 4  ? -5.24320  -5.27165 7.52301  1.000 10.68537 ? 4   GLU A HB3  1 
ATOM   52  H  HG2  . GLU A 1 4  ? -6.81648  -3.16729 8.52484  1.000 12.67204 ? 4   GLU A HG2  1 
ATOM   53  H  HG3  . GLU A 1 4  ? -6.36461  -4.48270 9.29356  1.000 12.67204 ? 4   GLU A HG3  1 
HETATM 54  N  N    . AIB A 1 5  ? -4.90180  -4.22258 4.06322  1.000 6.59219  ? 5   AIB A N    1 
HETATM 55  C  CA   . AIB A 1 5  ? -4.28630  -4.71321 2.84592  1.000 6.93656  ? 5   AIB A CA   1 
HETATM 56  C  C    . AIB A 1 5  ? -2.84026  -4.17036 2.73173  1.000 6.36837  ? 5   AIB A C    1 
HETATM 57  O  O    . AIB A 1 5  ? -1.85664  -4.87216 2.49857  1.000 7.02672  ? 5   AIB A O    1 
HETATM 58  C  CB1  . AIB A 1 5  ? -4.25290  -6.25186 2.80041  1.000 7.75029  ? 5   AIB A CB1  1 
HETATM 59  C  CB2  . AIB A 1 5  ? -5.04043  -4.20996 1.60539  1.000 7.29465  ? 5   AIB A CB2  1 
HETATM 60  H  H    . AIB A 1 5  ? -5.59761  -3.53299 3.85752  1.000 7.93817  ? 5   AIB A H    1 
HETATM 61  H  HB11 . AIB A 1 5  ? -3.78602  -6.59010 1.84485  1.000 9.32788  ? 5   AIB A HB11 1 
HETATM 62  H  HB12 . AIB A 1 5  ? -3.65576  -6.64093 3.65919  1.000 9.32788  ? 5   AIB A HB12 1 
HETATM 63  H  HB13 . AIB A 1 5  ? -5.29240  -6.65294 2.86380  1.000 9.32788  ? 5   AIB A HB13 1 
HETATM 64  H  HB21 . AIB A 1 5  ? -4.58171  -4.66044 0.69198  1.000 8.78112  ? 5   AIB A HB21 1 
HETATM 65  H  HB22 . AIB A 1 5  ? -6.11240  -4.51450 1.68171  1.000 8.78112  ? 5   AIB A HB22 1 
HETATM 66  H  HB23 . AIB A 1 5  ? -4.96428  -3.09652 1.55899  1.000 8.78112  ? 5   AIB A HB23 1 
ATOM   67  N  N    . LEU A 1 6  ? -2.72017  -2.85577 2.92802  1.000 6.02935  ? 6   LEU A N    1 
ATOM   68  C  CA   . LEU A 1 6  ? -1.42366  -2.18954 2.79535  1.000 6.48723  ? 6   LEU A CA   1 
ATOM   69  C  C    . LEU A 1 6  ? -0.50888  -2.56889 3.93719  1.000 6.95976  ? 6   LEU A C    1 
ATOM   70  O  O    . LEU A 1 6  ? 0.66562   -2.86287 3.73583  1.000 8.30515  ? 6   LEU A O    1 
ATOM   71  C  CB   . LEU A 1 6  ? -1.60490  -0.67131 2.78606  1.000 7.43908  ? 6   LEU A CB   1 
ATOM   72  C  CG   . LEU A 1 6  ? -2.40443  -0.11205 1.60623  1.000 8.56812  ? 6   LEU A CG   1 
ATOM   73  C  CD1  . LEU A 1 6  ? -2.37728  1.40314  1.65930  1.000 9.48886  ? 6   LEU A CD1  1 
ATOM   74  C  CD2  . LEU A 1 6  ? -1.92509  -0.58831 0.25713  1.000 11.01863 ? 6   LEU A CD2  1 
ATOM   75  H  H    . LEU A 1 6  ? -3.36949  -2.33209 3.13720  1.000 7.26275  ? 6   LEU A H    1 
ATOM   76  H  HA   . LEU A 1 6  ? -1.01397  -2.46130 1.95917  1.000 7.81221  ? 6   LEU A HA   1 
ATOM   77  H  HB2  . LEU A 1 6  ? -2.06928  -0.41495 3.59818  1.000 8.95443  ? 6   LEU A HB2  1 
ATOM   78  H  HB3  . LEU A 1 6  ? -0.72684  -0.25981 2.76200  1.000 8.95443  ? 6   LEU A HB3  1 
ATOM   79  H  HG   . LEU A 1 6  ? -3.31230  -0.44293 1.69107  1.000 10.30928 ? 6   LEU A HG   1 
ATOM   80  H  HD11 . LEU A 1 6  ? -2.84095  1.75467  0.88319  1.000 11.41417 ? 6   LEU A HD11 1 
ATOM   81  H  HD12 . LEU A 1 6  ? -2.81923  1.69869  2.47061  1.000 11.41417 ? 6   LEU A HD12 1 
ATOM   82  H  HD13 . LEU A 1 6  ? -1.45471  1.70273  1.65724  1.000 11.41417 ? 6   LEU A HD13 1 
ATOM   83  H  HD21 . LEU A 1 6  ? -2.43521  -0.14010 -0.43554 1.000 13.24989 ? 6   LEU A HD21 1 
ATOM   84  H  HD22 . LEU A 1 6  ? -0.98315  -0.37636 0.16379  1.000 13.24989 ? 6   LEU A HD22 1 
ATOM   85  H  HD23 . LEU A 1 6  ? -2.05595  -1.54750 0.19605  1.000 13.24989 ? 6   LEU A HD23 1 
ATOM   86  N  N    . HIS A 1 7  ? -1.01991  -2.56028 5.16290  1.000 7.31178  ? 7   HIS A N    1 
ATOM   87  C  CA   . HIS A 1 7  ? -0.10350  -2.85692 6.24720  1.000 8.10128  ? 7   HIS A CA   1 
ATOM   88  C  C    . HIS A 1 7  ? 0.41223   -4.28081 6.15939  1.000 7.42909  ? 7   HIS A C    1 
ATOM   89  O  O    . HIS A 1 7  ? 1.55857   -4.54269 6.53664  1.000 8.18198  ? 7   HIS A O    1 
ATOM   90  C  CB   . HIS A 1 7  ? -0.73190  -2.62486 7.59199  1.000 8.56477  ? 7   HIS A CB   1 
ATOM   91  C  CG   . HIS A 1 7  ? -1.28468  -1.25551 7.76297  1.000 8.03917  ? 7   HIS A CG   1 
ATOM   92  N  ND1  . HIS A 1 7  ? -2.23647  -0.99018 8.71115  1.000 8.06703  ? 7   HIS A ND1  1 
ATOM   93  C  CD2  . HIS A 1 7  ? -1.05106  -0.08937 7.11163  1.000 8.59019  ? 7   HIS A CD2  1 
ATOM   94  C  CE1  . HIS A 1 7  ? -2.59337  0.27749  8.61927  1.000 7.35386  ? 7   HIS A CE1  1 
ATOM   95  N  NE2  . HIS A 1 7  ? -1.88588  0.85142  7.66081  1.000 7.38690  ? 7   HIS A NE2  1 
ATOM   96  H  H    . HIS A 1 7  ? -1.83693  -2.39687 5.37592  1.000 8.80168  ? 7   HIS A H    1 
ATOM   97  H  HA   . HIS A 1 7  ? 0.64319   -2.24204 6.17462  1.000 9.74907  ? 7   HIS A HA   1 
ATOM   98  H  HB2  . HIS A 1 7  ? -1.45960  -3.25532 7.70975  1.000 10.30526 ? 7   HIS A HB2  1 
ATOM   99  H  HB3  . HIS A 1 7  ? -0.06027  -2.76143 8.27840  1.000 10.30526 ? 7   HIS A HB3  1 
ATOM   100 H  HD2  . HIS A 1 7  ? -0.44079  0.04706  6.42325  1.000 10.33576 ? 7   HIS A HD2  1 
ATOM   101 H  HE1  . HIS A 1 7  ? -3.23685  0.69792  9.14278  1.000 8.85217  ? 7   HIS A HE1  1 
ATOM   102 H  HE2  . HIS A 1 7  ? -1.93982  1.67576  7.42173  1.000 8.89181  ? 7   HIS A HE2  1 
ATOM   103 N  N    . SER A 1 8  ? -0.39719  -5.20188 5.66197  1.000 6.58053  ? 8   SER A N    1 
ATOM   104 C  CA   . SER A 1 8  ? 0.07108   -6.57000 5.45182  1.000 6.92798  ? 8   SER A CA   1 
ATOM   105 C  C    . SER A 1 8  ? 1.15536   -6.64783 4.37572  1.000 6.71478  ? 8   SER A C    1 
ATOM   106 O  O    . SER A 1 8  ? 2.18533   -7.31218 4.55544  1.000 7.57043  ? 8   SER A O    1 
ATOM   107 C  CB   . SER A 1 8  ? -1.09943  -7.47441 5.08339  1.000 7.03683  ? 8   SER A CB   1 
ATOM   108 O  OG   . SER A 1 8  ? -2.05196  -7.50232 6.13041  1.000 8.15604  ? 8   SER A OG   1 
ATOM   109 H  H    . SER A 1 8  ? -1.21632  -5.06505 5.43857  1.000 7.92417  ? 8   SER A H    1 
ATOM   110 H  HA   . SER A 1 8  ? 0.46447   -6.89165 6.27807  1.000 8.34111  ? 8   SER A HA   1 
ATOM   111 H  HB2  . SER A 1 8  ? -1.52194  -7.13471 4.27904  1.000 8.47174  ? 8   SER A HB2  1 
ATOM   112 H  HB3  . SER A 1 8  ? -0.76963  -8.37371 4.93043  1.000 8.47174  ? 8   SER A HB3  1 
ATOM   113 H  HG   . SER A 1 8  ? -2.78005  -7.81195 5.84825  1.000 9.81479  ? 8   SER A HG   1 
HETATM 114 N  N    . AIB A 1 9  ? 0.91805   -5.96532 3.25864  1.000 7.56675  ? 9   AIB A N    1 
HETATM 115 C  CA   . AIB A 1 9  ? 1.87664   -5.89645 2.16981  1.000 8.80397  ? 9   AIB A CA   1 
HETATM 116 C  C    . AIB A 1 9  ? 3.25545   -5.40730 2.61697  1.000 7.53942  ? 9   AIB A C    1 
HETATM 117 O  O    . AIB A 1 9  ? 4.31222   -5.79835 2.13463  1.000 7.96636  ? 9   AIB A O    1 
HETATM 118 C  CB1  . AIB A 1 9  ? 2.06268   -7.24233 1.46105  1.000 10.20037 ? 9   AIB A CB1  1 
HETATM 119 C  CB2  . AIB A 1 9  ? 1.41712   -4.86871 1.12943  1.000 10.90892 ? 9   AIB A CB2  1 
HETATM 120 H  H    . AIB A 1 9  ? 0.00185   -5.74952 2.91805  1.000 9.10764  ? 9   AIB A H    1 
HETATM 121 H  HB11 . AIB A 1 9  ? 2.81900   -7.13771 0.64711  1.000 12.26798 ? 9   AIB A HB11 1 
HETATM 122 H  HB12 . AIB A 1 9  ? 2.41406   -8.00785 2.19316  1.000 12.26798 ? 9   AIB A HB12 1 
HETATM 123 H  HB13 . AIB A 1 9  ? 1.09208   -7.57313 1.02065  1.000 12.26798 ? 9   AIB A HB13 1 
HETATM 124 H  HB21 . AIB A 1 9  ? 1.91063   -5.09272 0.15272  1.000 13.11824 ? 9   AIB A HB21 1 
HETATM 125 H  HB22 . AIB A 1 9  ? 0.30758   -4.93351 1.01805  1.000 13.11824 ? 9   AIB A HB22 1 
HETATM 126 H  HB23 . AIB A 1 9  ? 1.70511   -3.84624 1.47483  1.000 13.11824 ? 9   AIB A HB23 1 
ATOM   127 N  N    . LEU A 1 10 ? 3.21591   -4.48390 3.57060  1.000 7.04391  ? 10  LEU A N    1 
ATOM   128 C  CA   . LEU A 1 10 ? 4.41259   -3.78567 4.00701  1.000 8.60264  ? 10  LEU A CA   1 
ATOM   129 C  C    . LEU A 1 10 ? 5.21765   -4.59222 5.00500  1.000 9.14216  ? 10  LEU A C    1 
ATOM   130 O  O    . LEU A 1 10 ? 6.39039   -4.30347 5.23887  1.000 9.54246  ? 10  LEU A O    1 
ATOM   131 C  CB   . LEU A 1 10 ? 4.04296   -2.42165 4.58897  1.000 9.19083  ? 10  LEU A CB   1 
ATOM   132 C  CG   . LEU A 1 10 ? 3.49251   -1.49480 3.50313  1.000 11.07877 ? 10  LEU A CG   1 
ATOM   133 C  CD1  . LEU A 1 10 ? 2.86489   -0.26069 4.11529  1.000 11.95480 ? 10  LEU A CD1  1 
ATOM   134 C  CD2  . LEU A 1 10 ? 4.56425   -1.12454 2.48210  1.000 12.72540 ? 10  LEU A CD2  1 
ATOM   135 H  H    . LEU A 1 10 ? 2.50053   -4.24322 3.98280  1.000 8.48022  ? 10  LEU A H    1 
ATOM   136 H  HA   . LEU A 1 10 ? 4.98617   -3.64512 3.23750  1.000 10.35070 ? 10  LEU A HA   1 
ATOM   137 H  HB2  . LEU A 1 10 ? 3.36277   -2.53611 5.27097  1.000 11.05653 ? 10  LEU A HB2  1 
ATOM   138 H  HB3  . LEU A 1 10 ? 4.83294   -2.01098 4.97392  1.000 11.05653 ? 10  LEU A HB3  1 
ATOM   139 H  HG   . LEU A 1 10 ? 2.79805   -1.97036 3.02097  1.000 13.32206 ? 10  LEU A HG   1 
ATOM   140 H  HD11 . LEU A 1 10 ? 2.53747   0.31266  3.40469  1.000 14.37330 ? 10  LEU A HD11 1 
ATOM   141 H  HD12 . LEU A 1 10 ? 2.12972   -0.53101 4.68745  1.000 14.37330 ? 10  LEU A HD12 1 
ATOM   142 H  HD13 . LEU A 1 10 ? 3.53468   0.20860  4.63686  1.000 14.37330 ? 10  LEU A HD13 1 
ATOM   143 H  HD21 . LEU A 1 10 ? 4.23381   -0.40234 1.92521  1.000 15.29801 ? 10  LEU A HD21 1 
ATOM   144 H  HD22 . LEU A 1 10 ? 5.36368   -0.84046 2.95232  1.000 15.29801 ? 10  LEU A HD22 1 
ATOM   145 H  HD23 . LEU A 1 10 ? 4.76070   -1.90094 1.93483  1.000 15.29801 ? 10  LEU A HD23 1 
HETATM 146 N  N    . NH2 A 1 11 ? 4.61749   -5.66048 5.73251  1.000 10.59455 ? 11  NH2 A N    1 
HETATM 147 H  HN1  . NH2 A 1 11 ? 3.83696   -5.32558 5.99604  1.000 12.74099 ? 11  NH2 A HN1  1 
HETATM 148 H  HN2  . NH2 A 1 11 ? 4.43031   -6.19192 5.04402  1.000 12.74099 ? 11  NH2 A HN2  1 
HETATM 149 CO CO   . CO  B 2 .  ? -2.57924  -2.26595 10.23811 0.50  9.21357  ? 101 CO  A CO   1 
HETATM 150 C  C    . MOH C 3 .  ? -7.63227  -6.76047 4.88179  1.000 22.79501 ? 102 MOH A C    1 
HETATM 151 O  O    . MOH C 3 .  ? -8.43492  -5.66938 5.28049  1.000 24.90678 ? 102 MOH A O    1 
HETATM 152 H  H1   . MOH C 3 .  ? -6.69011  -6.54334 4.96049  1.000 27.38155 ? 102 MOH A H1   1 
HETATM 153 H  H2   . MOH C 3 .  ? -7.83113  -7.02140 3.96897  1.000 27.38155 ? 102 MOH A H2   1 
HETATM 154 H  H3   . MOH C 3 .  ? -7.86011  -7.47966 5.49150  1.000 27.38155 ? 102 MOH A H3   1 
HETATM 155 H  HO   . MOH C 3 .  ? -8.31583  -5.56152 6.11567  1.000 29.91567 ? 102 MOH A HO   1 
HETATM 156 N  N    . CCN D 4 .  ? -4.52755  -6.35239 11.17303 1.000 21.40880 ? 103 CCN A N    1 
HETATM 157 C  C1   . CCN D 4 .  ? -4.23770  -6.85844 10.17814 1.000 20.17147 ? 103 CCN A C1   1 
HETATM 158 C  C2   . CCN D 4 .  ? -3.87716  -7.49037 8.93302  1.000 18.35419 ? 103 CCN A C2   1 
HETATM 159 H  H21  . CCN D 4 .  ? -3.79358  -6.82299 8.23408  1.000 22.05256 ? 103 CCN A H21  1 
HETATM 160 H  H22  . CCN D 4 .  ? -3.03021  -7.95339 9.02884  1.000 22.05256 ? 103 CCN A H22  1 
HETATM 161 H  H23  . CCN D 4 .  ? -4.55874  -8.13107 8.67641  1.000 22.05256 ? 103 CCN A H23  1 
HETATM 162 O  O    . HOH E 5 .  ? -9.74778  -4.50160 7.47968  1.000 30.00238 ? 201 HOH A O    1 
HETATM 163 O  O    . HOH E 5 .  ? 3.07988   -3.55833 8.69529  1.000 33.84800 ? 202 HOH A O    1 
HETATM 164 O  O    . HOH E 5 .  ? 2.85530   -8.54579 7.04158  1.000 25.57177 ? 203 HOH A O    1 
HETATM 165 O  O    . HOH E 5 .  ? 6.19130   -3.39814 8.21967  1.000 34.82357 ? 204 HOH A O    1 
HETATM 166 O  O    . HOH E 5 .  ? -8.62355  -2.22933 6.78564  1.000 15.13403 ? 205 HOH A O    1 
HETATM 167 O  O    . HOH E 5 .  ? -9.21916  -0.61518 9.05816  1.000 35.88322 ? 206 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  ? 0.06060 0.07027 0.13541 -0.00151 -0.03746 0.00662  1   ACE A C   
2   O  O   . ACE A 1  ? 0.05700 0.06256 0.15526 0.00684  -0.03210 0.01479  1   ACE A O   
7   N  N   . LEU A 2  ? 0.05229 0.05930 0.11633 0.00317  -0.03494 0.01080  2   LEU A N   
8   C  CA  . LEU A 2  ? 0.05130 0.07353 0.10149 -0.00025 -0.03373 0.00040  2   LEU A CA  
9   C  C   . LEU A 2  ? 0.04875 0.05510 0.09236 0.00513  -0.02917 0.01818  2   LEU A C   
10  O  O   . LEU A 2  ? 0.04658 0.07608 0.09670 0.00109  -0.03086 -0.00142 2   LEU A O   
11  C  CB  . LEU A 2  ? 0.06294 0.07704 0.10440 -0.00241 -0.03440 0.01677  2   LEU A CB  
12  C  CG  . LEU A 2  ? 0.07172 0.10379 0.11351 0.00320  -0.04429 0.02889  2   LEU A CG  
13  C  CD1 . LEU A 2  ? 0.08122 0.13200 0.12297 -0.00731 -0.03378 0.02182  2   LEU A CD1 
14  C  CD2 . LEU A 2  ? 0.08000 0.13069 0.13464 -0.00750 -0.04735 0.03447  2   LEU A CD2 
26  N  N   . AIB A 3  ? 0.05631 0.06176 0.11035 0.01247  -0.03393 0.00253  3   AIB A N   
27  C  CA  . AIB A 3  ? 0.05637 0.07446 0.10737 0.01032  -0.04044 -0.00321 3   AIB A CA  
28  C  C   . AIB A 3  ? 0.05495 0.06886 0.09780 0.00259  -0.04018 0.00283  3   AIB A C   
29  O  O   . AIB A 3  ? 0.05040 0.07043 0.11491 -0.00077 -0.03741 0.00633  3   AIB A O   
30  C  CB1 . AIB A 3  ? 0.06001 0.06824 0.12727 -0.00311 -0.04320 -0.00968 3   AIB A CB1 
31  C  CB2 . AIB A 3  ? 0.06183 0.11516 0.11276 0.02477  -0.03877 -0.00696 3   AIB A CB2 
39  N  N   . GLU A 4  ? 0.05697 0.07541 0.10543 -0.00382 -0.04059 0.01677  4   GLU A N   
40  C  CA  . GLU A 4  ? 0.06722 0.07802 0.12814 -0.00799 -0.04667 0.02767  4   GLU A CA  
41  C  C   . GLU A 4  ? 0.06459 0.06111 0.13382 -0.00346 -0.04202 0.02699  4   GLU A C   
42  O  O   . GLU A 4  ? 0.07176 0.07621 0.14756 0.00737  -0.04055 0.02865  4   GLU A O   
43  C  CB  . GLU A 4  ? 0.08686 0.09996 0.15064 -0.02182 -0.04925 0.04129  4   GLU A CB  
44  C  CG  . GLU A 4  ? 0.11609 0.13228 0.15199 -0.03872 -0.05103 0.03029  4   GLU A CG  
45  C  CD  . GLU A 4  ? 0.14401 0.15391 0.15202 -0.03991 -0.05441 0.02864  4   GLU A CD  
46  O  OE1 . GLU A 4  ? 0.14419 0.15421 0.17164 -0.03809 -0.08006 0.04177  4   GLU A OE1 
47  O  OE2 . GLU A 4  ? 0.16659 0.22272 0.13113 -0.02515 -0.04600 0.00717  4   GLU A OE2 
54  N  N   . AIB A 5  ? 0.05802 0.05493 0.13752 0.00784  -0.03920 0.00098  5   AIB A N   
55  C  CA  . AIB A 5  ? 0.05928 0.06505 0.13923 0.00708  -0.04345 -0.01009 5   AIB A CA  
56  C  C   . AIB A 5  ? 0.05803 0.06226 0.12169 0.01324  -0.04088 -0.01266 5   AIB A C   
57  O  O   . AIB A 5  ? 0.06131 0.07085 0.13482 0.01862  -0.04058 -0.01965 5   AIB A O   
58  C  CB1 . AIB A 5  ? 0.06453 0.06138 0.16857 -0.00182 -0.04251 -0.01440 5   AIB A CB1 
59  C  CB2 . AIB A 5  ? 0.05895 0.08758 0.13064 0.00217  -0.04224 -0.01826 5   AIB A CB2 
67  N  N   . LEU A 6  ? 0.05219 0.05585 0.12105 0.00982  -0.03353 0.00350  6   LEU A N   
68  C  CA  . LEU A 6  ? 0.05222 0.05471 0.13955 0.00423  -0.03063 0.00890  6   LEU A CA  
69  C  C   . LEU A 6  ? 0.06027 0.05350 0.15067 0.00535  -0.04335 -0.00595 6   LEU A C   
70  O  O   . LEU A 6  ? 0.05939 0.07751 0.17865 0.00431  -0.03791 0.00407  6   LEU A O   
71  C  CB  . LEU A 6  ? 0.06226 0.07971 0.14068 -0.00359 -0.02256 0.01767  6   LEU A CB  
72  C  CG  . LEU A 6  ? 0.07549 0.10330 0.14676 0.02252  -0.01461 0.03133  6   LEU A CG  
73  C  CD1 . LEU A 6  ? 0.09022 0.11193 0.15837 0.00879  -0.01591 0.04412  6   LEU A CD1 
74  C  CD2 . LEU A 6  ? 0.09314 0.17065 0.15486 0.04703  -0.00240 0.01866  6   LEU A CD2 
86  N  N   . HIS A 7  ? 0.07626 0.06472 0.13683 0.00832  -0.05580 -0.01240 7   HIS A N   
87  C  CA  . HIS A 7  ? 0.08856 0.07524 0.14401 0.02410  -0.05421 -0.00727 7   HIS A CA  
88  C  C   . HIS A 7  ? 0.08254 0.05862 0.14112 0.01945  -0.05189 -0.01456 7   HIS A C   
89  O  O   . HIS A 7  ? 0.08678 0.07490 0.14920 0.01854  -0.05857 -0.00904 7   HIS A O   
90  C  CB  . HIS A 7  ? 0.09719 0.08600 0.14223 0.02107  -0.04228 0.01119  7   HIS A CB  
91  C  CG  . HIS A 7  ? 0.10494 0.07637 0.12414 0.02331  -0.04677 0.01752  7   HIS A CG  
92  N  ND1 . HIS A 7  ? 0.11216 0.08794 0.10640 0.01298  -0.04627 0.00397  7   HIS A ND1 
93  C  CD2 . HIS A 7  ? 0.10128 0.09653 0.12859 0.03047  -0.04615 -0.00184 7   HIS A CD2 
94  C  CE1 . HIS A 7  ? 0.10308 0.07069 0.10564 0.00421  -0.04632 -0.00147 7   HIS A CE1 
95  N  NE2 . HIS A 7  ? 0.09727 0.06799 0.11541 0.00573  -0.05659 -0.00732 7   HIS A NE2 
103 N  N   . SER A 8  ? 0.06862 0.04691 0.13450 0.01293  -0.04028 -0.00706 8   SER A N   
104 C  CA  . SER A 8  ? 0.06071 0.06420 0.13833 0.01067  -0.04163 -0.00149 8   SER A CA  
105 C  C   . SER A 8  ? 0.05554 0.05567 0.14393 0.00794  -0.03916 -0.01623 8   SER A C   
106 O  O   . SER A 8  ? 0.06176 0.07290 0.15298 0.01845  -0.03072 -0.00972 8   SER A O   
107 C  CB  . SER A 8  ? 0.06097 0.05213 0.15426 0.00615  -0.03573 0.00848  8   SER A CB  
108 O  OG  . SER A 8  ? 0.06847 0.06741 0.17401 0.00361  -0.02160 0.01721  8   SER A OG  
114 N  N   . AIB A 9  ? 0.05502 0.09875 0.13373 0.01604  -0.03664 -0.01940 9   AIB A N   
115 C  CA  . AIB A 9  ? 0.06201 0.14367 0.12882 0.02706  -0.03567 -0.01872 9   AIB A CA  
116 C  C   . AIB A 9  ? 0.05504 0.10731 0.12412 0.02624  -0.03108 -0.00279 9   AIB A C   
117 O  O   . AIB A 9  ? 0.06072 0.11540 0.12656 0.02926  -0.02185 0.00200  9   AIB A O   
118 C  CB1 . AIB A 9  ? 0.06783 0.17571 0.14403 0.01213  -0.02764 -0.06211 9   AIB A CB1 
119 C  CB2 . AIB A 9  ? 0.07434 0.20594 0.13421 0.03912  -0.02626 0.00803  9   AIB A CB2 
127 N  N   . LEU A 10 ? 0.05762 0.07564 0.13438 0.00457  -0.02753 -0.00079 10  LEU A N   
128 C  CA  . LEU A 10 ? 0.06741 0.08382 0.17563 -0.00533 -0.02035 0.00012  10  LEU A CA  
129 C  C   . LEU A 10 ? 0.06566 0.10328 0.17843 0.00078  -0.03688 -0.02477 10  LEU A C   
130 O  O   . LEU A 10 ? 0.06755 0.11188 0.18314 0.00152  -0.04111 -0.03754 10  LEU A O   
131 C  CB  . LEU A 10 ? 0.07103 0.06699 0.21119 -0.01383 -0.01169 0.00638  10  LEU A CB  
132 C  CG  . LEU A 10 ? 0.08420 0.09415 0.24259 -0.00391 -0.00610 0.02379  10  LEU A CG  
133 C  CD1 . LEU A 10 ? 0.09470 0.09918 0.26035 0.00451  0.00501  0.01738  10  LEU A CD1 
134 C  CD2 . LEU A 10 ? 0.09579 0.14409 0.24362 -0.00006 -0.00466 0.03359  10  LEU A CD2 
146 N  N   . NH2 A 11 ? 0.08125 0.13988 0.18142 0.00644  -0.05768 0.01920  11  NH2 A N   
149 CO CO  . CO  B .  ? 0.15711 0.07629 0.11667 -0.00000 -0.07847 0.00000  101 CO  A CO  
150 C  C   . MOH C .  ? 0.23093 0.22320 0.41198 0.08981  -0.11967 -0.12741 102 MOH A C   
151 O  O   . MOH C .  ? 0.23163 0.26763 0.44708 0.10008  -0.12663 -0.12912 102 MOH A O   
156 N  N   . CCN D .  ? 0.29915 0.28378 0.23051 0.10080  -0.03742 0.02386  103 CCN A N   
157 C  C1  . CCN D .  ? 0.29393 0.24280 0.22970 0.11633  -0.04651 0.05175  103 CCN A C1  
158 C  C2  . CCN D .  ? 0.27284 0.18936 0.23517 0.10342  -0.04404 0.05605  103 CCN A C2  
162 O  O   . HOH E .  ? 0.22248 0.65121 0.26627 -0.12424 -0.05353 0.13855  201 HOH A O   
163 O  O   . HOH E .  ? 0.25690 0.71502 0.31415 0.02891  -0.09538 -0.08571 202 HOH A O   
164 O  O   . HOH E .  ? 0.36680 0.31872 0.28609 0.07525  -0.03497 0.15923  203 HOH A O   
165 O  O   . HOH E .  ? 0.37503 0.68437 0.26373 0.16360  0.03010  0.01303  204 HOH A O   
166 O  O   . HOH E .  ? 0.15731 0.22649 0.19123 0.00749  -0.09388 0.04373  205 HOH A O   
167 O  O   . HOH E .  ? 0.50994 0.56481 0.28865 0.00886  0.19269  -0.06047 206 HOH A O   
# 
