data_9MFJ
# 
_entry.id   9MFJ 
# 
_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   9MFJ         pdb_00009mfj 10.2210/pdb9mfj/pdb 
WWPDB D_1000289711 ?            ?                   
# 
loop_
_pdbx_audit_revision_history.ordinal 
_pdbx_audit_revision_history.data_content_type 
_pdbx_audit_revision_history.major_revision 
_pdbx_audit_revision_history.minor_revision 
_pdbx_audit_revision_history.revision_date 
_pdbx_audit_revision_history.part_number 
1 'Structure model' 1 0 2025-05-21 ? 
2 'Structure model' 1 1 2025-06-04 ? 
# 
_pdbx_audit_revision_details.ordinal             1 
_pdbx_audit_revision_details.revision_ordinal    1 
_pdbx_audit_revision_details.data_content_type   'Structure model' 
_pdbx_audit_revision_details.provider            repository 
_pdbx_audit_revision_details.type                'Initial release' 
_pdbx_audit_revision_details.description         ? 
_pdbx_audit_revision_details.details             ? 
# 
_pdbx_audit_revision_group.ordinal             1 
_pdbx_audit_revision_group.revision_ordinal    2 
_pdbx_audit_revision_group.data_content_type   'Structure model' 
_pdbx_audit_revision_group.group               'Database references' 
# 
loop_
_pdbx_audit_revision_category.ordinal 
_pdbx_audit_revision_category.revision_ordinal 
_pdbx_audit_revision_category.data_content_type 
_pdbx_audit_revision_category.category 
1 2 'Structure model' citation        
2 2 'Structure model' citation_author 
# 
loop_
_pdbx_audit_revision_item.ordinal 
_pdbx_audit_revision_item.revision_ordinal 
_pdbx_audit_revision_item.data_content_type 
_pdbx_audit_revision_item.item 
1 2 'Structure model' '_citation.journal_volume'          
2 2 'Structure model' '_citation.page_first'              
3 2 'Structure model' '_citation.page_last'               
4 2 'Structure model' '_citation_author.identifier_ORCID' 
# 
_pdbx_database_status.status_code                     REL 
_pdbx_database_status.status_code_sf                  REL 
_pdbx_database_status.status_code_mr                  ? 
_pdbx_database_status.entry_id                        9MFJ 
_pdbx_database_status.recvd_initial_deposition_date   2024-12-09 
_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            147 
_citation.language                  ? 
_citation.page_first                17433 
_citation.page_last                 17447 
_citation.title                     'Metal-alpha-Helix Peptide Frameworks.' 
_citation.year                      2025 
_citation.database_id_CSD           ? 
_citation.pdbx_database_id_DOI      10.1021/jacs.5c04078 
_citation.pdbx_database_id_PubMed   40328673 
_citation.pdbx_database_id_patent   ? 
_citation.unpublished_flag          ? 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
_citation_author.identifier_ORCID 
primary 'Richardson-Matthews, R.' 1 ? 
primary 'Velko, K.'               2 ? 
primary 'Bhunia, B.'              3 ? 
primary 'Ghosh, S.'               4 ? 
primary 'Oktawiec, J.'            5 ? 
primary 'Brunzelle, J.S.'         6 ? 
primary 'Dang, V.T.'              7 ? 
primary 'Nguyen, A.I.'            8 ? 
# 
loop_
_entity.id 
_entity.type 
_entity.src_method 
_entity.pdbx_description 
_entity.formula_weight 
_entity.pdbx_number_of_molecules 
_entity.pdbx_ec 
_entity.pdbx_mutation 
_entity.pdbx_fragment 
_entity.details 
1 polymer     syn 'Zn-MAHF-9 A8S' 991.187 2  ? ? ? ? 
2 non-polymer syn 'ZINC ION'      65.409  1  ? ? ? ? 
3 water       nat water           18.015  23 ? ? ? ? 
# 
_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,B 
_entity_poly.pdbx_target_identifier         ? 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
2 'ZINC ION' ZN  
3 water      HOH 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1  ACE n 
1 2  LEU n 
1 3  AIB n 
1 4  GLU n 
1 5  AIB n 
1 6  LEU n 
1 7  HIS n 
1 8  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 
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  
SER 'L-peptide linking' y SERINE                       ? 'C3 H7 N O3'     105.093 
ZN  non-polymer         . 'ZINC ION'                   ? 'Zn 2'           65.409  
# 
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 
B 1 1  ACE 1  1  1  ACE ACY B . n 
B 1 2  LEU 2  2  2  LEU LEU B . n 
B 1 3  AIB 3  3  3  AIB AIB B . n 
B 1 4  GLU 4  4  4  GLU GLU B . n 
B 1 5  AIB 5  5  5  AIB AIB B . n 
B 1 6  LEU 6  6  6  LEU LEU B . n 
B 1 7  HIS 7  7  7  HIS HIS B . n 
B 1 8  SER 8  8  8  SER SER B . n 
B 1 9  AIB 9  9  9  AIB AIB B . n 
B 1 10 LEU 10 10 10 LEU LEU B . n 
B 1 11 NH2 11 11 11 NH2 NH3 B . 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 
C 2 ZN  1  101 1  ZN  ZN  B . 
D 3 HOH 1  101 9  HOH HOH A . 
D 3 HOH 2  102 8  HOH HOH A . 
D 3 HOH 3  103 15 HOH HOH A . 
D 3 HOH 4  104 17 HOH HOH A . 
D 3 HOH 5  105 2  HOH HOH A . 
D 3 HOH 6  106 12 HOH HOH A . 
D 3 HOH 7  107 5  HOH HOH A . 
D 3 HOH 8  108 22 HOH HOH A . 
D 3 HOH 9  109 19 HOH HOH A . 
D 3 HOH 10 110 21 HOH HOH A . 
D 3 HOH 11 111 20 HOH HOH A . 
E 3 HOH 1  201 11 HOH HOH B . 
E 3 HOH 2  202 1  HOH HOH B . 
E 3 HOH 3  203 7  HOH HOH B . 
E 3 HOH 4  204 10 HOH HOH B . 
E 3 HOH 5  205 13 HOH HOH B . 
E 3 HOH 6  206 6  HOH HOH B . 
E 3 HOH 7  207 4  HOH HOH B . 
E 3 HOH 8  208 14 HOH HOH B . 
E 3 HOH 9  209 3  HOH HOH B . 
E 3 HOH 10 210 18 HOH HOH B . 
E 3 HOH 11 211 16 HOH HOH B . 
E 3 HOH 12 212 23 HOH HOH B . 
# 
loop_
_software.citation_id 
_software.classification 
_software.compiler_name 
_software.compiler_version 
_software.contact_author 
_software.contact_author_email 
_software.date 
_software.description 
_software.dependencies 
_software.hardware 
_software.language 
_software.location 
_software.mods 
_software.name 
_software.os 
_software.os_version 
_software.type 
_software.version 
_software.pdbx_ordinal 
? refinement       ? ? ? ? ? ? ? ? ? ? ? PHENIX ? ? ? 1.21.2_5419 1 
? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? XDS    ? ? ? .           2 
? 'data scaling'   ? ? ? ? ? ? ? ? ? ? ? XDS    ? ? ? .           3 
? phasing          ? ? ? ? ? ? ? ? ? ? ? PHASER ? ? ? .           4 
# 
_cell.angle_alpha                  90.000 
_cell.angle_alpha_esd              ? 
_cell.angle_beta                   110.476 
_cell.angle_beta_esd               ? 
_cell.angle_gamma                  90.000 
_cell.angle_gamma_esd              ? 
_cell.entry_id                     9MFJ 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     19.273 
_cell.length_a_esd                 ? 
_cell.length_b                     16.128 
_cell.length_b_esd                 ? 
_cell.length_c                     24.966 
_cell.length_c_esd                 ? 
_cell.volume                       7270.000 
_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                         9MFJ 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                4 
_symmetry.space_group_name_Hall            'P 2yb' 
_symmetry.space_group_name_H-M             'P 1 21 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                   9MFJ 
_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             1.80 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          31.77 
_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, sodium hydroxide, zinc chloride' 
_exptl_crystal_grow.pdbx_pH_range   ? 
_exptl_crystal_grow.temp            298 
# 
_diffrn.ambient_environment              ? 
_diffrn.ambient_temp                     100 
_diffrn.ambient_temp_details             ? 
_diffrn.ambient_temp_esd                 ? 
_diffrn.crystal_id                       1 
_diffrn.crystal_support                  ? 
_diffrn.crystal_treatment                ? 
_diffrn.details                          ? 
_diffrn.id                               1 
_diffrn.ambient_pressure                 ? 
_diffrn.ambient_pressure_esd             ? 
_diffrn.ambient_pressure_gt              ? 
_diffrn.ambient_pressure_lt              ? 
_diffrn.ambient_temp_gt                  ? 
_diffrn.ambient_temp_lt                  ? 
_diffrn.pdbx_serial_crystal_experiment   N 
# 
_diffrn_detector.details                      ? 
_diffrn_detector.detector                     PIXEL 
_diffrn_detector.diffrn_id                    1 
_diffrn_detector.type                         'DECTRIS EIGER X 16M' 
_diffrn_detector.area_resol_mean              ? 
_diffrn_detector.dtime                        ? 
_diffrn_detector.pdbx_frames_total            ? 
_diffrn_detector.pdbx_collection_time_total   ? 
_diffrn_detector.pdbx_collection_date         2024-10-20 
_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   0.688797 
_diffrn_radiation_wavelength.wt           1.0 
# 
_diffrn_source.current                     ? 
_diffrn_source.details                     ? 
_diffrn_source.diffrn_id                   1 
_diffrn_source.power                       ? 
_diffrn_source.size                        ? 
_diffrn_source.source                      SYNCHROTRON 
_diffrn_source.target                      ? 
_diffrn_source.type                        'MAX IV BEAMLINE BioMAX' 
_diffrn_source.voltage                     ? 
_diffrn_source.take-off_angle              ? 
_diffrn_source.pdbx_wavelength_list        0.688797 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   BioMAX 
_diffrn_source.pdbx_synchrotron_site       'MAX IV' 
# 
_reflns.B_iso_Wilson_estimate                          3.54 
_reflns.entry_id                                       9MFJ 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              0.88 
_reflns.d_resolution_low                               18.06 
_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                                     11554 
_reflns.observed_criterion                             ? 
_reflns.observed_criterion_F_max                       ? 
_reflns.observed_criterion_F_min                       ? 
_reflns.observed_criterion_I_max                       ? 
_reflns.observed_criterion_I_min                       ? 
_reflns.observed_criterion_sigma_F                     ? 
_reflns.observed_criterion_sigma_I                     ? 
_reflns.percent_possible_obs                           99.24 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                5.3 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          18.65 
_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                                   0.997 
_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                                    0.88 
_reflns_shell.d_res_low                                     0.9115 
_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                             1126 
_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                                  0.982 
_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                               5.04 
_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                                 9MFJ 
_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                            0.88 
_refine.ls_d_res_low                             18.06 
_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                     11554 
_refine.ls_number_reflns_R_free                  2160 
_refine.ls_number_reflns_R_work                  19725 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    97.88 
_refine.ls_percent_reflns_R_free                 9.87 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.0862 
_refine.ls_R_factor_R_free                       0.0881 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.0860 
_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                          1.39 
_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                 6.8922 
_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                            0.0467 
_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                       0.88 
_refine_hist.d_res_low                        18.06 
_refine_hist.number_atoms_solvent             23 
_refine_hist.number_atoms_total               166 
_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        134 
_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' ? 0.0058 ? 154 ? f_bond_d           ? ? 
'X-RAY DIFFRACTION' ? 1.2893 ? 212 ? f_angle_d          ? ? 
'X-RAY DIFFRACTION' ? 0.0814 ? 19  ? f_chiral_restr     ? ? 
'X-RAY DIFFRACTION' ? 0.0055 ? 23  ? f_plane_restr      ? ? 
'X-RAY DIFFRACTION' ? 9.5341 ? 50  ? f_dihedral_angle_d ? ? 
# 
loop_
_refine_ls_shell.pdbx_refine_id 
_refine_ls_shell.d_res_high 
_refine_ls_shell.d_res_low 
_refine_ls_shell.number_reflns_all 
_refine_ls_shell.number_reflns_obs 
_refine_ls_shell.number_reflns_R_free 
_refine_ls_shell.number_reflns_R_work 
_refine_ls_shell.percent_reflns_obs 
_refine_ls_shell.percent_reflns_R_free 
_refine_ls_shell.R_factor_all 
_refine_ls_shell.R_factor_obs 
_refine_ls_shell.R_factor_R_free_error 
_refine_ls_shell.R_factor_R_work 
_refine_ls_shell.redundancy_reflns_all 
_refine_ls_shell.redundancy_reflns_obs 
_refine_ls_shell.wR_factor_all 
_refine_ls_shell.wR_factor_obs 
_refine_ls_shell.wR_factor_R_free 
_refine_ls_shell.wR_factor_R_work 
_refine_ls_shell.pdbx_R_complete 
_refine_ls_shell.pdbx_total_number_of_bins_used 
_refine_ls_shell.pdbx_phase_error 
_refine_ls_shell.pdbx_fsc_work 
_refine_ls_shell.pdbx_fsc_free 
_refine_ls_shell.R_factor_R_free 
'X-RAY DIFFRACTION' 0.88 0.90  . . 142 1313 95.79 . . . . 0.1069 . . . . . . . . . . . 0.1236 
'X-RAY DIFFRACTION' 0.90 0.92  . . 149 1304 98.64 . . . . 0.0941 . . . . . . . . . . . 0.1163 
'X-RAY DIFFRACTION' 0.92 0.95  . . 145 1304 95.58 . . . . 0.0918 . . . . . . . . . . . 0.0965 
'X-RAY DIFFRACTION' 0.95 0.98  . . 141 1279 97.73 . . . . 0.0912 . . . . . . . . . . . 0.0941 
'X-RAY DIFFRACTION' 0.98 1.01  . . 142 1345 97.19 . . . . 0.0798 . . . . . . . . . . . 0.0862 
'X-RAY DIFFRACTION' 1.01 1.04  . . 144 1303 99.18 . . . . 0.0770 . . . . . . . . . . . 0.0821 
'X-RAY DIFFRACTION' 1.04 1.08  . . 140 1350 98.94 . . . . 0.0758 . . . . . . . . . . . 0.0821 
'X-RAY DIFFRACTION' 1.09 1.13  . . 154 1305 98.78 . . . . 0.0715 . . . . . . . . . . . 0.0848 
'X-RAY DIFFRACTION' 1.13 1.19  . . 131 1304 96.96 . . . . 0.0757 . . . . . . . . . . . 0.0756 
'X-RAY DIFFRACTION' 1.19 1.27  . . 148 1296 97.11 . . . . 0.0747 . . . . . . . . . . . 0.0805 
'X-RAY DIFFRACTION' 1.27 1.37  . . 144 1310 97.78 . . . . 0.0775 . . . . . . . . . . . 0.0664 
'X-RAY DIFFRACTION' 1.37 1.50  . . 148 1347 98.94 . . . . 0.0759 . . . . . . . . . . . 0.0856 
'X-RAY DIFFRACTION' 1.50 1.72  . . 138 1317 99.05 . . . . 0.0790 . . . . . . . . . . . 0.0890 
'X-RAY DIFFRACTION' 1.72 2.17  . . 146 1332 98.86 . . . . 0.0933 . . . . . . . . . . . 0.0932 
'X-RAY DIFFRACTION' 2.17 18.06 . . 148 1316 98.26 . . . . 0.1040 . . . . . . . . . . . 0.0929 
# 
_struct.entry_id                     9MFJ 
_struct.title                        'Zn-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        9MFJ 
_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 1 ? 
C N N 2 ? 
D N N 3 ? 
E N N 3 ? 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    PDB 
_struct_ref.db_code                    9MFJ 
_struct_ref.pdbx_db_accession          9MFJ 
_struct_ref.pdbx_db_isoform            ? 
_struct_ref.entity_id                  1 
_struct_ref.pdbx_seq_one_letter_code   ? 
_struct_ref.pdbx_align_begin           1 
# 
loop_
_struct_ref_seq.align_id 
_struct_ref_seq.ref_id 
_struct_ref_seq.pdbx_PDB_id_code 
_struct_ref_seq.pdbx_strand_id 
_struct_ref_seq.seq_align_beg 
_struct_ref_seq.pdbx_seq_align_beg_ins_code 
_struct_ref_seq.seq_align_end 
_struct_ref_seq.pdbx_seq_align_end_ins_code 
_struct_ref_seq.pdbx_db_accession 
_struct_ref_seq.db_align_beg 
_struct_ref_seq.pdbx_db_align_beg_ins_code 
_struct_ref_seq.db_align_end 
_struct_ref_seq.pdbx_db_align_end_ins_code 
_struct_ref_seq.pdbx_auth_seq_align_beg 
_struct_ref_seq.pdbx_auth_seq_align_end 
1 1 9MFJ A 1 ? 11 ? 9MFJ 1 ? 11 ? 1 11 
2 1 9MFJ B 1 ? 11 ? 9MFJ 1 ? 11 ? 1 11 
# 
loop_
_pdbx_struct_assembly.id 
_pdbx_struct_assembly.details 
_pdbx_struct_assembly.method_details 
_pdbx_struct_assembly.oligomeric_details 
_pdbx_struct_assembly.oligomeric_count 
1 author_defined_assembly ? monomeric 1 
2 author_defined_assembly ? monomeric 1 
# 
loop_
_pdbx_struct_assembly_gen.assembly_id 
_pdbx_struct_assembly_gen.oper_expression 
_pdbx_struct_assembly_gen.asym_id_list 
1 1 A,D   
2 1 B,C,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 
# 
loop_
_struct_conf.conf_type_id 
_struct_conf.id 
_struct_conf.pdbx_PDB_helix_id 
_struct_conf.beg_label_comp_id 
_struct_conf.beg_label_asym_id 
_struct_conf.beg_label_seq_id 
_struct_conf.pdbx_beg_PDB_ins_code 
_struct_conf.end_label_comp_id 
_struct_conf.end_label_asym_id 
_struct_conf.end_label_seq_id 
_struct_conf.pdbx_end_PDB_ins_code 
_struct_conf.beg_auth_comp_id 
_struct_conf.beg_auth_asym_id 
_struct_conf.beg_auth_seq_id 
_struct_conf.end_auth_comp_id 
_struct_conf.end_auth_asym_id 
_struct_conf.end_auth_seq_id 
_struct_conf.pdbx_PDB_helix_class 
_struct_conf.details 
_struct_conf.pdbx_PDB_helix_length 
HELX_P HELX_P1 AA1 LEU A 2 ? LEU A 10 ? LEU A 2 LEU A 10 1 ? 9 
HELX_P HELX_P2 AA2 LEU B 2 ? LEU B 10 ? LEU B 2 LEU B 10 1 ? 9 
# 
_struct_conf_type.id          HELX_P 
_struct_conf_type.criteria    ? 
_struct_conf_type.reference   ? 
# 
loop_
_struct_conn.id 
_struct_conn.conn_type_id 
_struct_conn.pdbx_leaving_atom_flag 
_struct_conn.pdbx_PDB_id 
_struct_conn.ptnr1_label_asym_id 
_struct_conn.ptnr1_label_comp_id 
_struct_conn.ptnr1_label_seq_id 
_struct_conn.ptnr1_label_atom_id 
_struct_conn.pdbx_ptnr1_label_alt_id 
_struct_conn.pdbx_ptnr1_PDB_ins_code 
_struct_conn.pdbx_ptnr1_standard_comp_id 
_struct_conn.ptnr1_symmetry 
_struct_conn.ptnr2_label_asym_id 
_struct_conn.ptnr2_label_comp_id 
_struct_conn.ptnr2_label_seq_id 
_struct_conn.ptnr2_label_atom_id 
_struct_conn.pdbx_ptnr2_label_alt_id 
_struct_conn.pdbx_ptnr2_PDB_ins_code 
_struct_conn.ptnr1_auth_asym_id 
_struct_conn.ptnr1_auth_comp_id 
_struct_conn.ptnr1_auth_seq_id 
_struct_conn.ptnr2_auth_asym_id 
_struct_conn.ptnr2_auth_comp_id 
_struct_conn.ptnr2_auth_seq_id 
_struct_conn.ptnr2_symmetry 
_struct_conn.pdbx_ptnr3_label_atom_id 
_struct_conn.pdbx_ptnr3_label_seq_id 
_struct_conn.pdbx_ptnr3_label_comp_id 
_struct_conn.pdbx_ptnr3_label_asym_id 
_struct_conn.pdbx_ptnr3_label_alt_id 
_struct_conn.pdbx_ptnr3_PDB_ins_code 
_struct_conn.details 
_struct_conn.pdbx_dist_value 
_struct_conn.pdbx_value_order 
_struct_conn.pdbx_role 
covale1  covale both ? A ACE 1  C   A ? ? 1_555 A LEU 2  N  ? ? A ACE 1  A LEU 2   1_555 ? ? ? ? ? ? ? 1.420 ? ? 
covale2  covale both ? A ACE 1  C   B ? ? 1_555 A LEU 2  N  ? ? A ACE 1  A LEU 2   1_555 ? ? ? ? ? ? ? 1.419 ? ? 
covale3  covale both ? A LEU 2  C   ? ? ? 1_555 A AIB 3  N  ? ? A LEU 2  A AIB 3   1_555 ? ? ? ? ? ? ? 1.328 ? ? 
covale4  covale both ? A AIB 3  C   ? ? ? 1_555 A GLU 4  N  ? ? A AIB 3  A GLU 4   1_555 ? ? ? ? ? ? ? 1.323 ? ? 
covale5  covale both ? A GLU 4  C   ? ? ? 1_555 A AIB 5  N  ? ? A GLU 4  A AIB 5   1_555 ? ? ? ? ? ? ? 1.329 ? ? 
covale6  covale both ? A AIB 5  C   ? ? ? 1_555 A LEU 6  N  ? ? A AIB 5  A LEU 6   1_555 ? ? ? ? ? ? ? 1.326 ? ? 
covale7  covale both ? A SER 8  C   ? ? ? 1_555 A AIB 9  N  ? ? A SER 8  A AIB 9   1_555 ? ? ? ? ? ? ? 1.334 ? ? 
covale8  covale both ? A AIB 9  C   ? ? ? 1_555 A LEU 10 N  ? ? A AIB 9  A LEU 10  1_555 ? ? ? ? ? ? ? 1.325 ? ? 
covale9  covale both ? A LEU 10 C   ? ? ? 1_555 A NH2 11 N  ? ? A LEU 10 A NH2 11  1_555 ? ? ? ? ? ? ? 1.417 ? ? 
covale10 covale both ? B ACE 1  C   A ? ? 1_555 B LEU 2  N  ? ? B ACE 1  B LEU 2   1_555 ? ? ? ? ? ? ? 1.423 ? ? 
covale11 covale both ? B ACE 1  C   B ? ? 1_555 B LEU 2  N  ? ? B ACE 1  B LEU 2   1_555 ? ? ? ? ? ? ? 1.424 ? ? 
covale12 covale both ? B LEU 2  C   ? ? ? 1_555 B AIB 3  N  ? ? B LEU 2  B AIB 3   1_555 ? ? ? ? ? ? ? 1.331 ? ? 
covale13 covale both ? B AIB 3  C   ? ? ? 1_555 B GLU 4  N  ? ? B AIB 3  B GLU 4   1_555 ? ? ? ? ? ? ? 1.324 ? ? 
covale14 covale both ? B GLU 4  C   ? ? ? 1_555 B AIB 5  N  ? ? B GLU 4  B AIB 5   1_555 ? ? ? ? ? ? ? 1.331 ? ? 
covale15 covale both ? B AIB 5  C   ? ? ? 1_555 B LEU 6  N  ? ? B AIB 5  B LEU 6   1_555 ? ? ? ? ? ? ? 1.326 ? ? 
covale16 covale both ? B SER 8  C   ? ? ? 1_555 B AIB 9  N  ? ? B SER 8  B AIB 9   1_555 ? ? ? ? ? ? ? 1.326 ? ? 
covale17 covale both ? B AIB 9  C   ? ? ? 1_555 B LEU 10 N  ? ? B AIB 9  B LEU 10  1_555 ? ? ? ? ? ? ? 1.331 ? ? 
covale18 covale both ? B LEU 10 C   ? ? ? 1_555 B NH2 11 N  ? ? B LEU 10 B NH2 11  1_555 ? ? ? ? ? ? ? 1.410 ? ? 
metalc1  metalc ?    ? A GLU 4  OE1 ? ? ? 1_555 C ZN  .  ZN ? ? A GLU 4  B ZN  101 2_645 ? ? ? ? ? ? ? 2.670 ? ? 
metalc2  metalc ?    ? A GLU 4  OE2 ? ? ? 1_555 C ZN  .  ZN ? ? A GLU 4  B ZN  101 2_645 ? ? ? ? ? ? ? 2.005 ? ? 
metalc3  metalc ?    ? A HIS 7  NE2 A ? ? 1_555 C ZN  .  ZN ? ? A HIS 7  B ZN  101 1_556 ? ? ? ? ? ? ? 2.067 ? ? 
metalc4  metalc ?    ? A HIS 7  NE2 B ? ? 1_555 C ZN  .  ZN ? ? A HIS 7  B ZN  101 1_556 ? ? ? ? ? ? ? 2.249 ? ? 
metalc5  metalc ?    ? B GLU 4  OE2 ? ? ? 1_555 C ZN  .  ZN ? ? B GLU 4  B ZN  101 2_544 ? ? ? ? ? ? ? 1.985 ? ? 
metalc6  metalc ?    ? B HIS 7  NE2 ? ? ? 1_555 C ZN  .  ZN ? ? B HIS 7  B ZN  101 1_555 ? ? ? ? ? ? ? 2.049 ? ? 
# 
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 ZN ? C ZN . ? B ZN 101 ? 2_645 OE2 ? A GLU 4 ? A GLU 4 ? 1_555 53.6 ? 
2  OE1 ? A GLU 4 ? A GLU 4 ? 1_555 ZN ? C ZN . ? B ZN 101 ? 2_645 NE2 A A HIS 7 ? A HIS 7 ? 1_555 62.0 ? 
3  OE2 ? A GLU 4 ? A GLU 4 ? 1_555 ZN ? C ZN . ? B ZN 101 ? 2_645 NE2 A A HIS 7 ? A HIS 7 ? 1_555 30.5 ? 
4  OE1 ? A GLU 4 ? A GLU 4 ? 1_555 ZN ? C ZN . ? B ZN 101 ? 2_645 NE2 B A HIS 7 ? A HIS 7 ? 1_555 62.8 ? 
5  OE2 ? A GLU 4 ? A GLU 4 ? 1_555 ZN ? C ZN . ? B ZN 101 ? 2_645 NE2 B A HIS 7 ? A HIS 7 ? 1_555 31.5 ? 
6  NE2 A A HIS 7 ? A HIS 7 ? 1_555 ZN ? C ZN . ? B ZN 101 ? 2_645 NE2 B A HIS 7 ? A HIS 7 ? 1_555 1.1  ? 
7  OE1 ? A GLU 4 ? A GLU 4 ? 1_555 ZN ? C ZN . ? B ZN 101 ? 2_645 OE2 ? B GLU 4 ? B GLU 4 ? 1_555 19.9 ? 
8  OE2 ? A GLU 4 ? A GLU 4 ? 1_555 ZN ? C ZN . ? B ZN 101 ? 2_645 OE2 ? B GLU 4 ? B GLU 4 ? 1_555 47.1 ? 
9  NE2 A A HIS 7 ? A HIS 7 ? 1_555 ZN ? C ZN . ? B ZN 101 ? 2_645 OE2 ? B GLU 4 ? B GLU 4 ? 1_555 66.5 ? 
10 NE2 B A HIS 7 ? A HIS 7 ? 1_555 ZN ? C ZN . ? B ZN 101 ? 2_645 OE2 ? B GLU 4 ? B GLU 4 ? 1_555 67.4 ? 
11 OE1 ? A GLU 4 ? A GLU 4 ? 1_555 ZN ? C ZN . ? B ZN 101 ? 2_645 NE2 ? B HIS 7 ? B HIS 7 ? 1_555 41.1 ? 
12 OE2 ? A GLU 4 ? A GLU 4 ? 1_555 ZN ? C ZN . ? B ZN 101 ? 2_645 NE2 ? B HIS 7 ? B HIS 7 ? 1_555 41.8 ? 
13 NE2 A A HIS 7 ? A HIS 7 ? 1_555 ZN ? C ZN . ? B ZN 101 ? 2_645 NE2 ? B HIS 7 ? B HIS 7 ? 1_555 69.6 ? 
14 NE2 B A HIS 7 ? A HIS 7 ? 1_555 ZN ? C ZN . ? B ZN 101 ? 2_645 NE2 ? B HIS 7 ? B HIS 7 ? 1_555 70.7 ? 
15 OE2 ? B GLU 4 ? B GLU 4 ? 1_555 ZN ? C ZN . ? B ZN 101 ? 2_645 NE2 ? B HIS 7 ? B HIS 7 ? 1_555 21.6 ? 
# 
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  AIB B 3  ? .   . .  . AIB B 3  ? 1_555 .   . .  . .     . . ALA 1  AIB Methylation 'Named protein modification' 
5  AIB B 5  ? .   . .  . AIB B 5  ? 1_555 .   . .  . .     . . ALA 1  AIB Methylation 'Named protein modification' 
6  AIB B 9  ? .   . .  . AIB B 9  ? 1_555 .   . .  . .     . . ALA 1  AIB Methylation 'Named protein modification' 
7  ACE A 1  A LEU A 2  ? ACE A 1  ? 1_555 LEU A 2  ? 1_555 . . LEU 14 ACE None        'Terminal acetylation'       
8  ACE A 1  B LEU A 2  ? ACE A 1  ? 1_555 LEU A 2  ? 1_555 . . LEU 14 ACE None        'Terminal acetylation'       
9  ACE B 1  A LEU B 2  ? ACE B 1  ? 1_555 LEU B 2  ? 1_555 . . LEU 14 ACE None        'Terminal acetylation'       
10 ACE B 1  B LEU B 2  ? ACE B 1  ? 1_555 LEU B 2  ? 1_555 . . LEU 14 ACE None        'Terminal acetylation'       
11 NH2 A 11 ? LEU A 10 ? NH2 A 11 ? 1_555 LEU A 10 ? 1_555 . . LEU 14 NH2 None        'Terminal amidation'         
12 NH2 B 11 ? LEU B 10 ? NH2 B 11 ? 1_555 LEU B 10 ? 1_555 . . LEU 14 NH2 None        'Terminal amidation'         
# 
_pdbx_entry_details.entry_id                   9MFJ 
_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_close_contact.id               1 
_pdbx_validate_close_contact.PDB_model_num    1 
_pdbx_validate_close_contact.auth_atom_id_1   C 
_pdbx_validate_close_contact.auth_asym_id_1   B 
_pdbx_validate_close_contact.auth_comp_id_1   LEU 
_pdbx_validate_close_contact.auth_seq_id_1    10 
_pdbx_validate_close_contact.PDB_ins_code_1   ? 
_pdbx_validate_close_contact.label_alt_id_1   ? 
_pdbx_validate_close_contact.auth_atom_id_2   HN2 
_pdbx_validate_close_contact.auth_asym_id_2   B 
_pdbx_validate_close_contact.auth_comp_id_2   NH2 
_pdbx_validate_close_contact.auth_seq_id_2    11 
_pdbx_validate_close_contact.PDB_ins_code_2   ? 
_pdbx_validate_close_contact.label_alt_id_2   ? 
_pdbx_validate_close_contact.dist             1.58 
# 
loop_
_space_group_symop.id 
_space_group_symop.operation_xyz 
1 x,y,z       
2 -x,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  
GLU N    N  N N 24  
GLU CA   C  N S 25  
GLU C    C  N N 26  
GLU O    O  N N 27  
GLU CB   C  N N 28  
GLU CG   C  N N 29  
GLU CD   C  N N 30  
GLU OE1  O  N N 31  
GLU OE2  O  N N 32  
GLU OXT  O  N N 33  
GLU H    H  N N 34  
GLU H2   H  N N 35  
GLU HA   H  N N 36  
GLU HB2  H  N N 37  
GLU HB3  H  N N 38  
GLU HG2  H  N N 39  
GLU HG3  H  N N 40  
GLU HE2  H  N N 41  
GLU HXT  H  N N 42  
HIS N    N  N N 43  
HIS CA   C  N S 44  
HIS C    C  N N 45  
HIS O    O  N N 46  
HIS CB   C  N N 47  
HIS CG   C  Y N 48  
HIS ND1  N  Y N 49  
HIS CD2  C  Y N 50  
HIS CE1  C  Y N 51  
HIS NE2  N  Y N 52  
HIS OXT  O  N N 53  
HIS H    H  N N 54  
HIS H2   H  N N 55  
HIS HA   H  N N 56  
HIS HB2  H  N N 57  
HIS HB3  H  N N 58  
HIS HD1  H  N N 59  
HIS HD2  H  N N 60  
HIS HE1  H  N N 61  
HIS HE2  H  N N 62  
HIS HXT  H  N N 63  
HOH O    O  N N 64  
HOH H1   H  N N 65  
HOH H2   H  N N 66  
LEU N    N  N N 67  
LEU CA   C  N S 68  
LEU C    C  N N 69  
LEU O    O  N N 70  
LEU CB   C  N N 71  
LEU CG   C  N N 72  
LEU CD1  C  N N 73  
LEU CD2  C  N N 74  
LEU OXT  O  N N 75  
LEU H    H  N N 76  
LEU H2   H  N N 77  
LEU HA   H  N N 78  
LEU HB2  H  N N 79  
LEU HB3  H  N N 80  
LEU HG   H  N N 81  
LEU HD11 H  N N 82  
LEU HD12 H  N N 83  
LEU HD13 H  N N 84  
LEU HD21 H  N N 85  
LEU HD22 H  N N 86  
LEU HD23 H  N N 87  
LEU HXT  H  N N 88  
NH2 N    N  N N 89  
NH2 HN1  H  N N 90  
NH2 HN2  H  N N 91  
SER N    N  N N 92  
SER CA   C  N S 93  
SER C    C  N N 94  
SER O    O  N N 95  
SER CB   C  N N 96  
SER OG   O  N N 97  
SER OXT  O  N N 98  
SER H    H  N N 99  
SER H2   H  N N 100 
SER HA   H  N N 101 
SER HB2  H  N N 102 
SER HB3  H  N N 103 
SER HG   H  N N 104 
SER HXT  H  N N 105 
ZN  ZN   ZN N N 106 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
ACE C   O    doub N N 1  
ACE C   CH3  sing N N 2  
ACE C   H    sing N N 3  
ACE CH3 H1   sing N N 4  
ACE CH3 H2   sing N N 5  
ACE CH3 H3   sing N N 6  
AIB N   CA   sing N N 7  
AIB N   H    sing N N 8  
AIB N   H2   sing N N 9  
AIB CA  C    sing N N 10 
AIB CA  CB1  sing N N 11 
AIB CA  CB2  sing N N 12 
AIB C   O    doub N N 13 
AIB C   OXT  sing N N 14 
AIB OXT HXT  sing N N 15 
AIB CB1 HB11 sing N N 16 
AIB CB1 HB12 sing N N 17 
AIB CB1 HB13 sing N N 18 
AIB CB2 HB21 sing N N 19 
AIB CB2 HB22 sing N N 20 
AIB CB2 HB23 sing N N 21 
GLU N   CA   sing N N 22 
GLU N   H    sing N N 23 
GLU N   H2   sing N N 24 
GLU CA  C    sing N N 25 
GLU CA  CB   sing N N 26 
GLU CA  HA   sing N N 27 
GLU C   O    doub N N 28 
GLU C   OXT  sing N N 29 
GLU CB  CG   sing N N 30 
GLU CB  HB2  sing N N 31 
GLU CB  HB3  sing N N 32 
GLU CG  CD   sing N N 33 
GLU CG  HG2  sing N N 34 
GLU CG  HG3  sing N N 35 
GLU CD  OE1  doub N N 36 
GLU CD  OE2  sing N N 37 
GLU OE2 HE2  sing N N 38 
GLU OXT HXT  sing N N 39 
HIS N   CA   sing N N 40 
HIS N   H    sing N N 41 
HIS N   H2   sing N N 42 
HIS CA  C    sing N N 43 
HIS CA  CB   sing N N 44 
HIS CA  HA   sing N N 45 
HIS C   O    doub N N 46 
HIS C   OXT  sing N N 47 
HIS CB  CG   sing N N 48 
HIS CB  HB2  sing N N 49 
HIS CB  HB3  sing N N 50 
HIS CG  ND1  sing Y N 51 
HIS CG  CD2  doub Y N 52 
HIS ND1 CE1  doub Y N 53 
HIS ND1 HD1  sing N N 54 
HIS CD2 NE2  sing Y N 55 
HIS CD2 HD2  sing N N 56 
HIS CE1 NE2  sing Y N 57 
HIS CE1 HE1  sing N N 58 
HIS NE2 HE2  sing N N 59 
HIS OXT HXT  sing N N 60 
HOH O   H1   sing N N 61 
HOH O   H2   sing N N 62 
LEU N   CA   sing N N 63 
LEU N   H    sing N N 64 
LEU N   H2   sing N N 65 
LEU CA  C    sing N N 66 
LEU CA  CB   sing N N 67 
LEU CA  HA   sing N N 68 
LEU C   O    doub N N 69 
LEU C   OXT  sing N N 70 
LEU CB  CG   sing N N 71 
LEU CB  HB2  sing N N 72 
LEU CB  HB3  sing N N 73 
LEU CG  CD1  sing N N 74 
LEU CG  CD2  sing N N 75 
LEU CG  HG   sing N N 76 
LEU CD1 HD11 sing N N 77 
LEU CD1 HD12 sing N N 78 
LEU CD1 HD13 sing N N 79 
LEU CD2 HD21 sing N N 80 
LEU CD2 HD22 sing N N 81 
LEU CD2 HD23 sing N N 82 
LEU OXT HXT  sing N N 83 
NH2 N   HN1  sing N N 84 
NH2 N   HN2  sing N N 85 
SER N   CA   sing N N 86 
SER N   H    sing N N 87 
SER N   H2   sing N N 88 
SER CA  C    sing N N 89 
SER CA  CB   sing N N 90 
SER CA  HA   sing N N 91 
SER C   O    doub N N 92 
SER C   OXT  sing N N 93 
SER CB  OG   sing N N 94 
SER CB  HB2  sing N N 95 
SER CB  HB3  sing N N 96 
SER OG  HG   sing N N 97 
SER OXT HXT  sing N N 98 
# 
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     'P 1 21 1' 
_space_group.name_Hall        'P 2yb' 
_space_group.IT_number        4 
_space_group.crystal_system   monoclinic 
_space_group.id               1 
# 
_atom_sites.entry_id                    9MFJ 
_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]   0.051886 
_atom_sites.fract_transf_matrix[1][2]   0.000000 
_atom_sites.fract_transf_matrix[1][3]   0.019375 
_atom_sites.fract_transf_matrix[2][1]   0.000000 
_atom_sites.fract_transf_matrix[2][2]   0.062004 
_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]   0.042756 
_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.
;
? 
H  ? ? 0.53795  0.34799  0.11320 ? 10.08003 29.74760 2.57510  ? 0.0 
;3-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
N  ? ? 2.99955  2.25584  1.72788 ? 23.27268 7.45433  0.31622  ? 0.0 
;3-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
O  ? ? 3.21184  3.04156  1.73156 ? 18.83700 5.90590  0.24126  ? 0.0 
;3-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
ZN ? ? 15.96762 10.44638 3.52717 ? 4.64159  0.35811  41.30671 ? 0.0 
;3-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
# 
loop_
_atom_site.group_PDB 
_atom_site.id 
_atom_site.type_symbol 
_atom_site.label_atom_id 
_atom_site.label_alt_id 
_atom_site.label_comp_id 
_atom_site.label_asym_id 
_atom_site.label_entity_id 
_atom_site.label_seq_id 
_atom_site.pdbx_PDB_ins_code 
_atom_site.Cartn_x 
_atom_site.Cartn_y 
_atom_site.Cartn_z 
_atom_site.occupancy 
_atom_site.B_iso_or_equiv 
_atom_site.pdbx_formal_charge 
_atom_site.auth_seq_id 
_atom_site.auth_comp_id 
_atom_site.auth_asym_id 
_atom_site.auth_atom_id 
_atom_site.pdbx_PDB_model_num 
HETATM 1   C  C    A ACE A 1 1  ? 6.49515  -7.05282 4.42652   0.661 3.18322  ? 1   ACE A C    1 
HETATM 2   C  C    B ACE A 1 1  ? 6.75671  -7.07689 4.00824   0.339 2.86190  ? 1   ACE A C    1 
HETATM 3   O  O    A ACE A 1 1  ? 6.60687  -5.88928 4.83417   0.661 3.82386  ? 1   ACE A O    1 
HETATM 4   O  O    B ACE A 1 1  ? 6.89358  -5.94639 4.48963   0.339 2.82033  ? 1   ACE A O    1 
HETATM 5   C  CH3  A ACE A 1 1  ? 7.33301  -8.17379 5.05050   0.661 4.63000  ? 1   ACE A CH3  1 
HETATM 6   C  CH3  B ACE A 1 1  ? 7.54252  -8.28043 4.53578   0.339 1.62000  ? 1   ACE A CH3  1 
HETATM 7   H  H1   A ACE A 1 1  ? 7.35602  -8.96976 4.49661   0.661 5.55600  ? 1   ACE A H1   1 
HETATM 8   H  H1   B ACE A 1 1  ? 7.51253  -9.03611 3.92837   0.339 1.94400  ? 1   ACE A H1   1 
HETATM 9   H  H2   A ACE A 1 1  ? 8.25606  -7.91068 5.19070   0.661 5.55600  ? 1   ACE A H2   1 
HETATM 10  H  H2   B ACE A 1 1  ? 8.48082  -8.07703 4.67407   0.339 1.94400  ? 1   ACE A H2   1 
HETATM 11  H  H3   A ACE A 1 1  ? 6.99280  -8.45149 5.91540   0.661 5.55600  ? 1   ACE A H3   1 
HETATM 12  H  H3   B ACE A 1 1  ? 7.20287  -8.59908 5.38666   0.339 1.94400  ? 1   ACE A H3   1 
ATOM   13  N  N    . LEU A 1 2  ? 5.47343  -7.42448 3.51308   1.000 3.19323  ? 2   LEU A N    1 
ATOM   14  C  CA   . LEU A 1 2  ? 4.68551  -6.38059 2.89503   1.000 3.26971  ? 2   LEU A CA   1 
ATOM   15  C  C    . LEU A 1 2  ? 4.02737  -5.43971 3.89810   1.000 3.03277  ? 2   LEU A C    1 
ATOM   16  O  O    . LEU A 1 2  ? 4.12824  -4.23083 3.75499   1.000 3.24891  ? 2   LEU A O    1 
ATOM   17  C  CB   . LEU A 1 2  ? 3.61900  -7.01394 2.00761   1.000 3.94391  ? 2   LEU A CB   1 
ATOM   18  C  CG   . LEU A 1 2  ? 2.60847  -6.04299 1.40221   1.000 4.90990  ? 2   LEU A CG   1 
ATOM   19  C  CD1  . LEU A 1 2  ? 3.28221  -4.97929 0.54881   1.000 5.24934  ? 2   LEU A CD1  1 
ATOM   20  C  CD2  . LEU A 1 2  ? 1.59890  -6.81843 0.58244   1.000 6.09376  ? 2   LEU A CD2  1 
ATOM   21  H  H    . LEU A 1 2  ? 5.42835  -8.18238 3.10916   1.000 3.83188  ? 2   LEU A H    1 
ATOM   22  H  HA   . LEU A 1 2  ? 5.28110  -5.83149 2.36149   1.000 3.92365  ? 2   LEU A HA   1 
ATOM   23  H  HB2  . LEU A 1 2  ? 4.06295  -7.46541 1.27278   1.000 4.73269  ? 2   LEU A HB2  1 
ATOM   24  H  HB3  . LEU A 1 2  ? 3.12190  -7.65519 2.53920   1.000 4.73269  ? 2   LEU A HB3  1 
ATOM   25  H  HG   . LEU A 1 2  ? 2.15305  -5.57686 2.12069   1.000 5.89188  ? 2   LEU A HG   1 
ATOM   26  H  HD11 . LEU A 1 2  ? 2.60394  -4.38571 0.19030   1.000 6.29921  ? 2   LEU A HD11 1 
ATOM   27  H  HD12 . LEU A 1 2  ? 3.90245  -4.47773 1.10076   1.000 6.29921  ? 2   LEU A HD12 1 
ATOM   28  H  HD13 . LEU A 1 2  ? 3.75988  -5.41188 -0.17617  1.000 6.29921  ? 2   LEU A HD13 1 
ATOM   29  H  HD21 . LEU A 1 2  ? 0.95458  -6.19854 0.20628   1.000 7.31251  ? 2   LEU A HD21 1 
ATOM   30  H  HD22 . LEU A 1 2  ? 2.06270  -7.28608 -0.12967  1.000 7.31251  ? 2   LEU A HD22 1 
ATOM   31  H  HD23 . LEU A 1 2  ? 1.14772  -7.45587 1.15777   1.000 7.31251  ? 2   LEU A HD23 1 
HETATM 32  N  N    . AIB A 1 3  ? 3.30872  -5.98530 4.87265   1.000 2.94205  ? 3   AIB A N    1 
HETATM 33  C  CA   . AIB A 1 3  ? 2.51892  -5.14748 5.80393   1.000 3.29871  ? 3   AIB A CA   1 
HETATM 34  C  C    . AIB A 1 3  ? 3.42730  -4.05833 6.38487   1.000 3.30008  ? 3   AIB A C    1 
HETATM 35  O  O    . AIB A 1 3  ? 3.09268  -2.87023 6.39175   1.000 3.69968  ? 3   AIB A O    1 
HETATM 36  C  CB1  . AIB A 1 3  ? 2.00721  -6.02450 6.95469   1.000 3.70566  ? 3   AIB A CB1  1 
HETATM 37  C  CB2  . AIB A 1 3  ? 1.33348  -4.54459 5.06114   1.000 3.63732  ? 3   AIB A CB2  1 
HETATM 38  H  H    . AIB A 1 3  ? 3.13943  -6.84136 5.02472   1.000 3.53046  ? 3   AIB A H    1 
HETATM 39  H  HB11 . AIB A 1 3  ? 1.49509  -5.51158 7.59932   1.000 4.44679  ? 3   AIB A HB11 1 
HETATM 40  H  HB12 . AIB A 1 3  ? 1.43061  -6.73683 6.63687   1.000 4.44679  ? 3   AIB A HB12 1 
HETATM 41  H  HB13 . AIB A 1 3  ? 2.73482  -6.44399 7.43998   1.000 4.44679  ? 3   AIB A HB13 1 
HETATM 42  H  HB21 . AIB A 1 3  ? 0.71986  -4.10170 5.66795   1.000 4.36478  ? 3   AIB A HB21 1 
HETATM 43  H  HB22 . AIB A 1 3  ? 1.61867  -3.88607 4.40852   1.000 4.36478  ? 3   AIB A HB22 1 
HETATM 44  H  HB23 . AIB A 1 3  ? 0.82865  -5.22222 4.58484   1.000 4.36478  ? 3   AIB A HB23 1 
ATOM   45  N  N    . GLU A 1 4  ? 4.57682  -4.48189 6.88486   1.000 3.03642  ? 4   GLU A N    1 
ATOM   46  C  CA   . GLU A 1 4  ? 5.50635  -3.58803 7.55126   1.000 3.13591  ? 4   GLU A CA   1 
ATOM   47  C  C    . GLU A 1 4  ? 6.10818  -2.55852 6.59573   1.000 2.68450  ? 4   GLU A C    1 
ATOM   48  O  O    . GLU A 1 4  ? 6.13009  -1.35642 6.87661   1.000 3.10339  ? 4   GLU A O    1 
ATOM   49  C  CB   . GLU A 1 4  ? 6.59673  -4.44046 8.21116   1.000 3.41319  ? 4   GLU A CB   1 
ATOM   50  C  CG   . GLU A 1 4  ? 7.66076  -3.63938 8.93034   1.000 3.71705  ? 4   GLU A CG   1 
ATOM   51  C  CD   . GLU A 1 4  ? 8.60406  -4.52982 9.72336   1.000 4.12235  ? 4   GLU A CD   1 
ATOM   52  O  OE1  . GLU A 1 4  ? 8.58901  -5.77037 9.54809   1.000 5.42163  ? 4   GLU A OE1  1 
ATOM   53  O  OE2  . GLU A 1 4  ? 9.35484  -3.98429 10.55936  1.000 4.02611  ? 4   GLU A OE2  1 
ATOM   54  H  H    . GLU A 1 4  ? 4.84637  -5.29782 6.85017   1.000 3.64370  ? 4   GLU A H    1 
ATOM   55  H  HA   . GLU A 1 4  ? 5.04549  -3.07177 8.23096   1.000 3.76309  ? 4   GLU A HA   1 
ATOM   56  H  HB2  . GLU A 1 4  ? 6.18028  -5.02721 8.86169   1.000 4.09583  ? 4   GLU A HB2  1 
ATOM   57  H  HB3  . GLU A 1 4  ? 7.03743  -4.96562 7.52493   1.000 4.09583  ? 4   GLU A HB3  1 
ATOM   58  H  HG2  . GLU A 1 4  ? 8.18434  -3.14699 8.27894   1.000 4.46046  ? 4   GLU A HG2  1 
ATOM   59  H  HG3  . GLU A 1 4  ? 7.23451  -3.02385 9.54704   1.000 4.46046  ? 4   GLU A HG3  1 
HETATM 60  N  N    . AIB A 1 5  ? 6.62254  -3.04803 5.47202   1.000 2.63688  ? 5   AIB A N    1 
HETATM 61  C  CA   . AIB A 1 5  ? 7.28015  -2.18375 4.47125   1.000 2.79926  ? 5   AIB A CA   1 
HETATM 62  C  C    . AIB A 1 5  ? 6.29802  -1.09721 4.01425   1.000 2.80969  ? 5   AIB A C    1 
HETATM 63  O  O    . AIB A 1 5  ? 6.64601  0.08118  3.91873   1.000 3.17974  ? 5   AIB A O    1 
HETATM 64  C  CB1  . AIB A 1 5  ? 7.62976  -3.04890 3.24209   1.000 3.16721  ? 5   AIB A CB1  1 
HETATM 65  C  CB2  . AIB A 1 5  ? 8.55768  -1.56854 5.04814   1.000 3.27722  ? 5   AIB A CB2  1 
HETATM 66  H  H    . AIB A 1 5  ? 6.28405  -3.76486 5.07135   1.000 3.16426  ? 5   AIB A H    1 
HETATM 67  H  HB11 . AIB A 1 5  ? 8.04058  -2.52479 2.53679   1.000 3.80065  ? 5   AIB A HB11 1 
HETATM 68  H  HB12 . AIB A 1 5  ? 8.25097  -3.75953 3.46570   1.000 3.80065  ? 5   AIB A HB12 1 
HETATM 69  H  HB13 . AIB A 1 5  ? 6.84309  -3.46953 2.86114   1.000 3.80065  ? 5   AIB A HB13 1 
HETATM 70  H  HB21 . AIB A 1 5  ? 9.00644  -1.00400 4.39945   1.000 3.93266  ? 5   AIB A HB21 1 
HETATM 71  H  HB22 . AIB A 1 5  ? 8.37009  -1.02036 5.82609   1.000 3.93266  ? 5   AIB A HB22 1 
HETATM 72  H  HB23 . AIB A 1 5  ? 9.19013  -2.25096 5.32242   1.000 3.93266  ? 5   AIB A HB23 1 
ATOM   73  N  N    . LEU A 1 6  ? 5.08060  -1.51690 3.69849   1.000 2.74588  ? 6   LEU A N    1 
ATOM   74  C  CA   . LEU A 1 6  ? 4.06943  -0.60042 3.17965   1.000 2.86317  ? 6   LEU A CA   1 
ATOM   75  C  C    . LEU A 1 6  ? 3.69667  0.43470  4.24864   1.000 3.07979  ? 6   LEU A C    1 
ATOM   76  O  O    . LEU A 1 6  ? 3.55975  1.62554  3.97556   1.000 3.48709  ? 6   LEU A O    1 
ATOM   77  C  CB   . LEU A 1 6  ? 2.84822  -1.40562 2.76208   1.000 3.45320  ? 6   LEU A CB   1 
ATOM   78  C  CG   . LEU A 1 6  ? 1.69093  -0.61982 2.16446   1.000 4.13846  ? 6   LEU A CG   1 
ATOM   79  C  CD1  . LEU A 1 6  ? 2.10185  0.01264  0.84879   1.000 4.93881  ? 6   LEU A CD1  1 
ATOM   80  C  CD2  . LEU A 1 6  ? 0.50844  -1.54038 1.96319   1.000 4.72937  ? 6   LEU A CD2  1 
ATOM   81  H  H    . LEU A 1 6  ? 4.81206  -2.33030 3.77502   1.000 3.29506  ? 6   LEU A H    1 
ATOM   82  H  HA   . LEU A 1 6  ? 4.40185  -0.11871 2.40612   1.000 3.43580  ? 6   LEU A HA   1 
ATOM   83  H  HB2  . LEU A 1 6  ? 3.12808  -2.05256 2.09571   1.000 4.14384  ? 6   LEU A HB2  1 
ATOM   84  H  HB3  . LEU A 1 6  ? 2.50737  -1.86346 3.54636   1.000 4.14384  ? 6   LEU A HB3  1 
ATOM   85  H  HG   . LEU A 1 6  ? 1.43337  0.09410  2.76852   1.000 4.96616  ? 6   LEU A HG   1 
ATOM   86  H  HD11 . LEU A 1 6  ? 1.34813  0.50310  0.48514   1.000 5.92657  ? 6   LEU A HD11 1 
ATOM   87  H  HD12 . LEU A 1 6  ? 2.84423  0.61658  1.00697   1.000 5.92657  ? 6   LEU A HD12 1 
ATOM   88  H  HD13 . LEU A 1 6  ? 2.36991  -0.68667 0.23234   1.000 5.92657  ? 6   LEU A HD13 1 
ATOM   89  H  HD21 . LEU A 1 6  ? -0.21683 -1.03903 1.55881   1.000 5.67524  ? 6   LEU A HD21 1 
ATOM   90  H  HD22 . LEU A 1 6  ? 0.77163  -2.26972 1.38035   1.000 5.67524  ? 6   LEU A HD22 1 
ATOM   91  H  HD23 . LEU A 1 6  ? 0.22961  -1.88919 2.82428   1.000 5.67524  ? 6   LEU A HD23 1 
ATOM   92  N  N    A HIS A 1 7  ? 3.53380  -0.05141 5.47844   0.838 3.33734  ? 7   HIS A N    1 
ATOM   93  N  N    B HIS A 1 7  ? 3.52166  -0.07010 5.47056   0.162 3.46771  ? 7   HIS A N    1 
ATOM   94  C  CA   A HIS A 1 7  ? 3.19638  0.81985  6.59739   0.838 3.74335  ? 7   HIS A CA   1 
ATOM   95  C  CA   B HIS A 1 7  ? 3.21851  0.78514  6.61074   0.162 3.86405  ? 7   HIS A CA   1 
ATOM   96  C  C    A HIS A 1 7  ? 4.21848  1.94363  6.74289   0.838 3.49724  ? 7   HIS A C    1 
ATOM   97  C  C    B HIS A 1 7  ? 4.21433  1.93135  6.70901   0.162 3.61988  ? 7   HIS A C    1 
ATOM   98  O  O    A HIS A 1 7  ? 3.85557  3.11635  6.91316   0.838 3.97644  ? 7   HIS A O    1 
ATOM   99  O  O    B HIS A 1 7  ? 3.83118  3.10343  6.80388   0.162 3.79918  ? 7   HIS A O    1 
ATOM   100 C  CB   A HIS A 1 7  ? 3.13425  -0.06320 7.84291   0.838 4.62033  ? 7   HIS A CB   1 
ATOM   101 C  CB   B HIS A 1 7  ? 3.26582  -0.07343 7.87513   0.162 4.51065  ? 7   HIS A CB   1 
ATOM   102 C  CG   A HIS A 1 7  ? 2.72548  0.64177  9.08708   0.838 4.83760  ? 7   HIS A CG   1 
ATOM   103 C  CG   B HIS A 1 7  ? 2.89259  0.65595  9.12359   0.162 4.95943  ? 7   HIS A CG   1 
ATOM   104 N  ND1  A HIS A 1 7  ? 3.52593  0.67943  10.20506  0.838 6.52891  ? 7   HIS A ND1  1 
ATOM   105 N  ND1  B HIS A 1 7  ? 3.75461  1.50986  9.77536   0.162 5.10520  ? 7   HIS A ND1  1 
ATOM   106 C  CD2  A HIS A 1 7  ? 1.57728  1.27053  9.41920   0.838 4.11422  ? 7   HIS A CD2  1 
ATOM   107 C  CD2  B HIS A 1 7  ? 1.75659  0.63679  9.85649   0.162 5.52803  ? 7   HIS A CD2  1 
ATOM   108 C  CE1  A HIS A 1 7  ? 2.89554  1.33551  11.15852  0.838 6.19478  ? 7   HIS A CE1  1 
ATOM   109 C  CE1  B HIS A 1 7  ? 3.16049  1.99757  10.84839  0.162 5.41565  ? 7   HIS A CE1  1 
ATOM   110 N  NE2  A HIS A 1 7  ? 1.71823  1.71509  10.69930  0.838 4.34526  ? 7   HIS A NE2  1 
ATOM   111 N  NE2  B HIS A 1 7  ? 1.95141  1.47565  10.92480  0.162 5.59280  ? 7   HIS A NE2  1 
ATOM   112 H  H    A HIS A 1 7  ? 3.61323  -0.88113 5.69022   0.838 4.00481  ? 7   HIS A H    1 
ATOM   113 H  H    B HIS A 1 7  ? 3.57365  -0.90638 5.66432   0.162 4.16126  ? 7   HIS A H    1 
ATOM   114 H  HA   A HIS A 1 7  ? 2.33739  1.25074  6.46560   0.838 4.49202  ? 7   HIS A HA   1 
ATOM   115 H  HA   B HIS A 1 7  ? 2.33301  1.16926  6.51456   0.162 4.63686  ? 7   HIS A HA   1 
ATOM   116 H  HB2  A HIS A 1 7  ? 2.49213  -0.77297 7.68543   0.838 5.54440  ? 7   HIS A HB2  1 
ATOM   117 H  HB2  B HIS A 1 7  ? 2.64778  -0.81373 7.77083   0.162 5.41278  ? 7   HIS A HB2  1 
ATOM   118 H  HB3  A HIS A 1 7  ? 4.01450  -0.44038 7.99716   0.838 5.54440  ? 7   HIS A HB3  1 
ATOM   119 H  HB3  B HIS A 1 7  ? 4.16889  -0.40870 7.98894   0.162 5.41278  ? 7   HIS A HB3  1 
ATOM   120 H  HD1  A HIS A 1 7  ? 4.30970  0.33166  10.27109  0.838 7.83469  ? 7   HIS A HD1  1 
ATOM   121 H  HD1  B HIS A 1 7  ? 4.55521  1.69623  9.52258   0.162 6.12624  ? 7   HIS A HD1  1 
ATOM   122 H  HD2  A HIS A 1 7  ? 0.83039  1.37959  8.87591   0.838 4.93707  ? 7   HIS A HD2  1 
ATOM   123 H  HD2  B HIS A 1 7  ? 0.98784  0.14722  9.67142   0.162 6.63364  ? 7   HIS A HD2  1 
ATOM   124 H  HE1  A HIS A 1 7  ? 3.22521  1.50288  12.01187  0.838 7.43374  ? 7   HIS A HE1  1 
ATOM   125 H  HE1  B HIS A 1 7  ? 3.53070  2.60484  11.44761  0.162 6.49878  ? 7   HIS A HE1  1 
ATOM   126 N  N    . SER A 1 8  ? 5.50010  1.60805  6.66925   1.000 3.28901  ? 8   SER A N    1 
ATOM   127 C  CA   . SER A 1 8  ? 6.54303  2.61786  6.80340   1.000 3.44134  ? 8   SER A CA   1 
ATOM   128 C  C    . SER A 1 8  ? 6.67601  3.50170  5.57056   1.000 3.32715  ? 8   SER A C    1 
ATOM   129 O  O    . SER A 1 8  ? 6.88863  4.70176  5.69431   1.000 3.91439  ? 8   SER A O    1 
ATOM   130 C  CB   . SER A 1 8  ? 7.87821  1.96095  7.11016   1.000 4.44793  ? 8   SER A CB   1 
ATOM   131 O  OG   . SER A 1 8  ? 7.81804  1.31245  8.36575   1.000 6.10930  ? 8   SER A OG   1 
ATOM   132 H  H    . SER A 1 8  ? 5.79023  0.80836  6.54309   1.000 3.94681  ? 8   SER A H    1 
ATOM   133 H  HA   . SER A 1 8  ? 6.29733  3.19821  7.54078   1.000 4.12961  ? 8   SER A HA   1 
ATOM   134 H  HB2  . SER A 1 8  ? 8.07831  1.30720  6.42206   1.000 5.33752  ? 8   SER A HB2  1 
ATOM   135 H  HB3  . SER A 1 8  ? 8.57048  2.63998  7.13402   1.000 5.33752  ? 8   SER A HB3  1 
ATOM   136 H  HG   . SER A 1 8  ? 8.56063  0.96281  8.54440   1.000 7.33117  ? 8   SER A HG   1 
HETATM 137 N  N    . AIB A 1 9  ? 6.56669  2.90417  4.38305   1.000 3.18316  ? 9   AIB A N    1 
HETATM 138 C  CA   . AIB A 1 9  ? 6.64932  3.65972  3.11401   1.000 3.30269  ? 9   AIB A CA   1 
HETATM 139 C  C    . AIB A 1 9  ? 5.66029  4.83044  3.14303   1.000 3.16749  ? 9   AIB A C    1 
HETATM 140 O  O    . AIB A 1 9  ? 5.93538  5.91352  2.61147   1.000 3.61733  ? 9   AIB A O    1 
HETATM 141 C  CB1  . AIB A 1 9  ? 6.21993  2.73432  1.96397   1.000 3.32029  ? 9   AIB A CB1  1 
HETATM 142 C  CB2  . AIB A 1 9  ? 8.07097  4.15725  2.88256   1.000 3.86672  ? 9   AIB A CB2  1 
HETATM 143 H  H    . AIB A 1 9  ? 5.92799  2.28943  4.31678   1.000 3.81980  ? 9   AIB A H    1 
HETATM 144 H  HB11 . AIB A 1 9  ? 6.25139  3.18605  1.10615   1.000 3.98434  ? 9   AIB A HB11 1 
HETATM 145 H  HB12 . AIB A 1 9  ? 6.79279  1.95460  1.89491   1.000 3.98434  ? 9   AIB A HB12 1 
HETATM 146 H  HB13 . AIB A 1 9  ? 5.31310  2.41037  2.08064   1.000 3.98434  ? 9   AIB A HB13 1 
HETATM 147 H  HB21 . AIB A 1 9  ? 8.14812  4.64036  2.04498   1.000 4.64006  ? 9   AIB A HB21 1 
HETATM 148 H  HB22 . AIB A 1 9  ? 8.35858  4.75705  3.58855   1.000 4.64006  ? 9   AIB A HB22 1 
HETATM 149 H  HB23 . AIB A 1 9  ? 8.70514  3.42392  2.85153   1.000 4.64006  ? 9   AIB A HB23 1 
ATOM   150 N  N    . LEU A 1 10 ? 4.49570  4.59949  3.73217   1.000 3.04613  ? 10  LEU A N    1 
ATOM   151 C  CA   . LEU A 1 10 ? 3.42419  5.58189  3.65328   1.000 3.19492  ? 10  LEU A CA   1 
ATOM   152 C  C    . LEU A 1 10 ? 3.26670  6.41498  4.90518   1.000 3.70495  ? 10  LEU A C    1 
ATOM   153 O  O    . LEU A 1 10 ? 2.40444  7.28213  4.98635   1.000 3.84980  ? 10  LEU A O    1 
ATOM   154 C  CB   . LEU A 1 10 ? 2.12724  4.91156  3.22619   1.000 3.80245  ? 10  LEU A CB   1 
ATOM   155 C  CG   . LEU A 1 10 ? 2.24289  4.30177  1.82557   1.000 4.34495  ? 10  LEU A CG   1 
ATOM   156 C  CD1  . LEU A 1 10 ? 0.93480  3.64602  1.41434   1.000 5.32545  ? 10  LEU A CD1  1 
ATOM   157 C  CD2  . LEU A 1 10 ? 2.68072  5.31503  0.77804   1.000 5.15925  ? 10  LEU A CD2  1 
ATOM   158 H  H    . LEU A 1 10 ? 4.30297  3.89007  4.17847   1.000 3.65535  ? 10  LEU A H    1 
ATOM   159 H  HA   . LEU A 1 10 ? 3.65507  6.22994  2.96945   1.000 3.83390  ? 10  LEU A HA   1 
ATOM   160 H  HB2  . LEU A 1 10 ? 1.91298  4.20211  3.85204   1.000 4.56294  ? 10  LEU A HB2  1 
ATOM   161 H  HB3  . LEU A 1 10 ? 1.41545  5.57045  3.21523   1.000 4.56294  ? 10  LEU A HB3  1 
ATOM   162 H  HG   . LEU A 1 10 ? 2.93498  3.62318  1.86327   1.000 5.21394  ? 10  LEU A HG   1 
ATOM   163 H  HD11 . LEU A 1 10 ? 1.03479  3.27244  0.52477   1.000 6.39054  ? 10  LEU A HD11 1 
ATOM   164 H  HD12 . LEU A 1 10 ? 0.72196  2.94200  2.04676   1.000 6.39054  ? 10  LEU A HD12 1 
ATOM   165 H  HD13 . LEU A 1 10 ? 0.23229  4.31489  1.41517   1.000 6.39054  ? 10  LEU A HD13 1 
ATOM   166 H  HD21 . LEU A 1 10 ? 2.65301  4.89688  -0.09677  1.000 6.19110  ? 10  LEU A HD21 1 
ATOM   167 H  HD22 . LEU A 1 10 ? 2.07714  6.07401  0.80115   1.000 6.19110  ? 10  LEU A HD22 1 
ATOM   168 H  HD23 . LEU A 1 10 ? 3.58460  5.60502  0.97756   1.000 6.19110  ? 10  LEU A HD23 1 
HETATM 169 N  N    . NH2 A 1 11 ? 4.26628  6.29104  5.90245   1.000 4.31533  ? 11  NH2 A N    1 
HETATM 170 H  HN1  . NH2 A 1 11 ? 4.86094  6.87723  5.59966   1.000 5.17840  ? 11  NH2 A HN1  1 
HETATM 171 H  HN2  . NH2 A 1 11 ? 4.71950  5.73937  6.43904   1.000 5.17840  ? 11  NH2 A HN2  1 
HETATM 172 C  C    A ACE B 1 1  ? 3.33637  -7.95794 -4.23618  0.494 2.67094  ? 1   ACE B C    1 
HETATM 173 C  C    B ACE B 1 1  ? 3.13891  -7.93784 -3.97687  0.506 2.63261  ? 1   ACE B C    1 
HETATM 174 O  O    A ACE B 1 1  ? 2.97611  -6.76860 -4.20802  0.494 2.92647  ? 1   ACE B O    1 
HETATM 175 O  O    B ACE B 1 1  ? 3.18699  -6.82227 -4.52611  0.506 2.55105  ? 1   ACE B O    1 
HETATM 176 C  CH3  A ACE B 1 1  ? 2.25793  -9.04087 -4.39874  0.494 2.24000  ? 1   ACE B CH3  1 
HETATM 177 C  CH3  B ACE B 1 1  ? 2.49548  -9.07732 -4.79662  0.506 2.74000  ? 1   ACE B CH3  1 
HETATM 178 H  H1   A ACE B 1 1  ? 2.38015  -9.77935 -3.78181  0.494 2.68800  ? 1   ACE B H1   1 
HETATM 179 H  H1   B ACE B 1 1  ? 2.53510  -9.93070 -4.33719  0.506 3.28800  ? 1   ACE B H1   1 
HETATM 180 H  H2   A ACE B 1 1  ? 1.36400  -8.69828 -4.24247  0.494 2.68800  ? 1   ACE B H2   1 
HETATM 181 H  H2   B ACE B 1 1  ? 1.55888  -8.91186 -4.98717  0.506 3.28800  ? 1   ACE B H2   1 
HETATM 182 H  H3   A ACE B 1 1  ? 2.25220  -9.42567 -5.28913  0.494 2.68800  ? 1   ACE B H3   1 
HETATM 183 H  H3   B ACE B 1 1  ? 2.93078  -9.20701 -5.65371  0.506 3.28800  ? 1   ACE B H3   1 
ATOM   184 N  N    . LEU B 1 2  ? 4.30009  -8.36169 -3.27088  1.000 2.97194  ? 2   LEU B N    1 
ATOM   185 C  CA   . LEU B 1 2  ? 5.15927  -7.42236 -2.58694  1.000 3.15534  ? 2   LEU B CA   1 
ATOM   186 C  C    . LEU B 1 2  ? 5.80578  -6.39692 -3.52427  1.000 2.84161  ? 2   LEU B C    1 
ATOM   187 O  O    . LEU B 1 2  ? 5.70489  -5.19348 -3.29703  1.000 3.12056  ? 2   LEU B O    1 
ATOM   188 C  CB   . LEU B 1 2  ? 6.24459  -8.22592 -1.85708  1.000 3.55936  ? 2   LEU B CB   1 
ATOM   189 C  CG   . LEU B 1 2  ? 7.35476  -7.44406 -1.15572  1.000 4.15518  ? 2   LEU B CG   1 
ATOM   190 C  CD1  . LEU B 1 2  ? 6.84623  -6.69247 0.05334   1.000 4.80426  ? 2   LEU B CD1  1 
ATOM   191 C  CD2  . LEU B 1 2  ? 8.49104  -8.38050 -0.77012  1.000 5.22691  ? 2   LEU B CD2  1 
ATOM   192 H  H    . LEU B 1 2  ? 4.45631  -9.18462 -3.07600  1.000 3.56632  ? 2   LEU B H    1 
ATOM   193 H  HA   . LEU B 1 2  ? 4.63181  -6.90438 -1.95894  1.000 3.78641  ? 2   LEU B HA   1 
ATOM   194 H  HB2  . LEU B 1 2  ? 5.80826  -8.76334 -1.17760  1.000 4.27123  ? 2   LEU B HB2  1 
ATOM   195 H  HB3  . LEU B 1 2  ? 6.67560  -8.80087 -2.50866  1.000 4.27123  ? 2   LEU B HB3  1 
ATOM   196 H  HG   . LEU B 1 2  ? 7.69422  -6.77822 -1.77403  1.000 4.98621  ? 2   LEU B HG   1 
ATOM   197 H  HD11 . LEU B 1 2  ? 7.58467  -6.21354 0.46106   1.000 5.76511  ? 2   LEU B HD11 1 
ATOM   198 H  HD12 . LEU B 1 2  ? 6.16149  -6.06618 -0.22912  1.000 5.76511  ? 2   LEU B HD12 1 
ATOM   199 H  HD13 . LEU B 1 2  ? 6.47385  -7.32667 0.68581   1.000 5.76511  ? 2   LEU B HD13 1 
ATOM   200 H  HD21 . LEU B 1 2  ? 9.18956  -7.86704 -0.33501  1.000 6.27230  ? 2   LEU B HD21 1 
ATOM   201 H  HD22 . LEU B 1 2  ? 8.15093  -9.05673 -0.16354  1.000 6.27230  ? 2   LEU B HD22 1 
ATOM   202 H  HD23 . LEU B 1 2  ? 8.83989  -8.80061 -1.57181  1.000 6.27230  ? 2   LEU B HD23 1 
HETATM 203 N  N    . AIB B 1 3  ? 6.51376  -6.88384 -4.54047  1.000 2.92337  ? 3   AIB B N    1 
HETATM 204 C  CA   . AIB B 1 3  ? 7.30706  -6.01747 -5.41193  1.000 3.04942  ? 3   AIB B CA   1 
HETATM 205 C  C    . AIB B 1 3  ? 6.39615  -4.93819 -6.01185  1.000 3.14177  ? 3   AIB B C    1 
HETATM 206 O  O    . AIB B 1 3  ? 6.69215  -3.74076 -5.97492  1.000 3.52921  ? 3   AIB B O    1 
HETATM 207 C  CB1  . AIB B 1 3  ? 7.87348  -6.85595 -6.57261  1.000 3.29056  ? 3   AIB B CB1  1 
HETATM 208 C  CB2  . AIB B 1 3  ? 8.45845  -5.37444 -4.63237  1.000 3.25596  ? 3   AIB B CB2  1 
HETATM 209 H  H    . AIB B 1 3  ? 6.55218  -7.71745 -4.74837  1.000 3.50804  ? 3   AIB B H    1 
HETATM 210 H  HB11 . AIB B 1 3  ? 8.30825  -6.30190 -7.23962  1.000 3.94867  ? 3   AIB B HB11 1 
HETATM 211 H  HB12 . AIB B 1 3  ? 8.53151  -7.49917 -6.26575  1.000 3.94867  ? 3   AIB B HB12 1 
HETATM 212 H  HB13 . AIB B 1 3  ? 7.17907  -7.35652 -7.02881  1.000 3.94867  ? 3   AIB B HB13 1 
HETATM 213 H  HB21 . AIB B 1 3  ? 9.03340  -4.85076 -5.21210  1.000 3.90715  ? 3   AIB B HB21 1 
HETATM 214 H  HB22 . AIB B 1 3  ? 8.13185  -4.78084 -3.93820  1.000 3.90715  ? 3   AIB B HB22 1 
HETATM 215 H  HB23 . AIB B 1 3  ? 9.01489  -6.04227 -4.20193  1.000 3.90715  ? 3   AIB B HB23 1 
ATOM   216 N  N    . GLU B 1 4  ? 5.28892  -5.37793 -6.59032  1.000 3.06305  ? 4   GLU B N    1 
ATOM   217 C  CA   . GLU B 1 4  ? 4.40814  -4.44266 -7.26750  1.000 3.16936  ? 4   GLU B CA   1 
ATOM   218 C  C    . GLU B 1 4  ? 3.75343  -3.47724 -6.28359  1.000 2.88963  ? 4   GLU B C    1 
ATOM   219 O  O    . GLU B 1 4  ? 3.65254  -2.27738 -6.55037  1.000 3.31481  ? 4   GLU B O    1 
ATOM   220 C  CB   . GLU B 1 4  ? 3.35233  -5.19291 -8.07203  1.000 3.84854  ? 4   GLU B CB   1 
ATOM   221 C  CG   . GLU B 1 4  ? 2.43296  -4.26752 -8.83946  1.000 4.39260  ? 4   GLU B CG   1 
ATOM   222 C  CD   . GLU B 1 4  ? 1.52409  -5.00467 -9.80144  1.000 4.47079  ? 4   GLU B CD   1 
ATOM   223 O  OE1  . GLU B 1 4  ? 1.41938  -6.24689 -9.73028  1.000 4.62967  ? 4   GLU B OE1  1 
ATOM   224 O  OE2  . GLU B 1 4  ? 0.90451  -4.31305 -10.64560 1.000 4.84261  ? 4   GLU B OE2  1 
ATOM   225 H  H    . GLU B 1 4  ? 5.03092  -6.19821 -6.60390  1.000 3.67567  ? 4   GLU B H    1 
ATOM   226 H  HA   . GLU B 1 4  ? 4.93095  -3.91009 -7.88713  1.000 3.80324  ? 4   GLU B HA   1 
ATOM   227 H  HB2  . GLU B 1 4  ? 3.79556  -5.77317 -8.71058  1.000 4.61825  ? 4   GLU B HB2  1 
ATOM   228 H  HB3  . GLU B 1 4  ? 2.80938  -5.72044 -7.46556  1.000 4.61825  ? 4   GLU B HB3  1 
ATOM   229 H  HG2  . GLU B 1 4  ? 1.87444  -3.78458 -8.21039  1.000 5.27113  ? 4   GLU B HG2  1 
ATOM   230 H  HG3  . GLU B 1 4  ? 2.96984  -3.64394 -9.35308  1.000 5.27113  ? 4   GLU B HG3  1 
HETATM 231 N  N    . AIB B 1 5  ? 3.29386  -4.00948 -5.15331  1.000 2.91587  ? 5   AIB B N    1 
HETATM 232 C  CA   . AIB B 1 5  ? 2.62250  -3.20776 -4.14026  1.000 3.18767  ? 5   AIB B CA   1 
HETATM 233 C  C    . AIB B 1 5  ? 3.52736  -2.03115 -3.75313  1.000 2.94097  ? 5   AIB B C    1 
HETATM 234 O  O    . AIB B 1 5  ? 3.09746  -0.87615 -3.66539  1.000 3.30221  ? 5   AIB B O    1 
HETATM 235 C  CB1  . AIB B 1 5  ? 2.42314  -4.05418 -2.86727  1.000 3.53394  ? 5   AIB B CB1  1 
HETATM 236 C  CB2  . AIB B 1 5  ? 1.27748  -2.70873 -4.64305  1.000 3.71862  ? 5   AIB B CB2  1 
HETATM 237 H  H    . AIB B 1 5  ? 3.36042  -4.84229 -4.94934  1.000 3.49905  ? 5   AIB B H    1 
HETATM 238 H  HB11 . AIB B 1 5  ? 1.99540  -3.54688 -2.15975  1.000 4.24073  ? 5   AIB B HB11 1 
HETATM 239 H  HB12 . AIB B 1 5  ? 1.86780  -4.83178 -3.03408  1.000 4.24073  ? 5   AIB B HB12 1 
HETATM 240 H  HB13 . AIB B 1 5  ? 3.26617  -4.37849 -2.51369  1.000 4.24073  ? 5   AIB B HB13 1 
HETATM 241 H  HB21 . AIB B 1 5  ? 0.79507  -2.22667 -3.95327  1.000 4.46234  ? 5   AIB B HB21 1 
HETATM 242 H  HB22 . AIB B 1 5  ? 1.37917  -2.10728 -5.39725  1.000 4.46234  ? 5   AIB B HB22 1 
HETATM 243 H  HB23 . AIB B 1 5  ? 0.71081  -3.44073 -4.93280  1.000 4.46234  ? 5   AIB B HB23 1 
ATOM   244 N  N    . LEU B 1 6  ? 4.79021  -2.33597 -3.48780  1.000 2.82368  ? 6   LEU B N    1 
ATOM   245 C  CA   . LEU B 1 6  ? 5.71555  -1.29947 -3.05534  1.000 2.85439  ? 6   LEU B CA   1 
ATOM   246 C  C    . LEU B 1 6  ? 6.04807  -0.34905 -4.19348  1.000 2.86083  ? 6   LEU B C    1 
ATOM   247 O  O    . LEU B 1 6  ? 6.15386  0.85471  -3.97948  1.000 3.22395  ? 6   LEU B O    1 
ATOM   248 C  CB   . LEU B 1 6  ? 6.97536  -1.89120 -2.43180  1.000 3.21564  ? 6   LEU B CB   1 
ATOM   249 C  CG   . LEU B 1 6  ? 6.71761  -2.64208 -1.12642  1.000 3.59401  ? 6   LEU B CG   1 
ATOM   250 C  CD1  . LEU B 1 6  ? 8.02429  -3.21426 -0.60396  1.000 3.79915  ? 6   LEU B CD1  1 
ATOM   251 C  CD2  . LEU B 1 6  ? 6.07053  -1.76630 -0.07298  1.000 4.73010  ? 6   LEU B CD2  1 
ATOM   252 H  H    . LEU B 1 6  ? 5.13027  -3.12345 -3.54963  1.000 3.38842  ? 6   LEU B H    1 
ATOM   253 H  HA   . LEU B 1 6  ? 5.28960  -0.77640 -2.35830  1.000 3.42526  ? 6   LEU B HA   1 
ATOM   254 H  HB2  . LEU B 1 6  ? 7.37093  -2.51498 -3.06055  1.000 3.85876  ? 6   LEU B HB2  1 
ATOM   255 H  HB3  . LEU B 1 6  ? 7.59738  -1.17126 -2.24290  1.000 3.85876  ? 6   LEU B HB3  1 
ATOM   256 H  HG   . LEU B 1 6  ? 6.09439  -3.36278 -1.30832  1.000 4.31282  ? 6   LEU B HG   1 
ATOM   257 H  HD11 . LEU B 1 6  ? 7.85487  -3.67640 0.23188   1.000 4.55898  ? 6   LEU B HD11 1 
ATOM   258 H  HD12 . LEU B 1 6  ? 8.38146  -3.83470 -1.25847  1.000 4.55898  ? 6   LEU B HD12 1 
ATOM   259 H  HD13 . LEU B 1 6  ? 8.65145  -2.48853 -0.45945  1.000 4.55898  ? 6   LEU B HD13 1 
ATOM   260 H  HD21 . LEU B 1 6  ? 6.05570  -2.24533 0.77035   1.000 5.67612  ? 6   LEU B HD21 1 
ATOM   261 H  HD22 . LEU B 1 6  ? 6.58625  -0.94996 0.01933   1.000 5.67612  ? 6   LEU B HD22 1 
ATOM   262 H  HD23 . LEU B 1 6  ? 5.16500  -1.55595 -0.34988  1.000 5.67612  ? 6   LEU B HD23 1 
ATOM   263 N  N    . HIS B 1 7  ? 6.21324  -0.87637 -5.40644  1.000 2.82607  ? 7   HIS B N    1 
ATOM   264 C  CA   . HIS B 1 7  ? 6.44948  0.01534  -6.52690  1.000 3.09593  ? 7   HIS B CA   1 
ATOM   265 C  C    . HIS B 1 7  ? 5.31730  1.03414  -6.65853  1.000 3.07067  ? 7   HIS B C    1 
ATOM   266 O  O    . HIS B 1 7  ? 5.56188  2.22686  -6.88092  1.000 3.65055  ? 7   HIS B O    1 
ATOM   267 C  CB   . HIS B 1 7  ? 6.62001  -0.78395 -7.81065  1.000 3.80242  ? 7   HIS B CB   1 
ATOM   268 C  CG   . HIS B 1 7  ? 6.88692  0.09095  -8.98250  1.000 4.01060  ? 7   HIS B CG   1 
ATOM   269 N  ND1  . HIS B 1 7  ? 5.88995  0.52997  -9.82057  1.000 4.94303  ? 7   HIS B ND1  1 
ATOM   270 C  CD2  . HIS B 1 7  ? 8.01862  0.69718  -9.39530  1.000 3.96430  ? 7   HIS B CD2  1 
ATOM   271 C  CE1  . HIS B 1 7  ? 6.41254  1.33422  -10.72443 1.000 4.83097  ? 7   HIS B CE1  1 
ATOM   272 N  NE2  . HIS B 1 7  ? 7.70195  1.44132  -10.48953 1.000 4.01791  ? 7   HIS B NE2  1 
ATOM   273 H  H    . HIS B 1 7  ? 6.19306  -1.71510 -5.59543  1.000 3.39128  ? 7   HIS B H    1 
ATOM   274 H  HA   . HIS B 1 7  ? 7.27517  0.50191  -6.37728  1.000 3.71512  ? 7   HIS B HA   1 
ATOM   275 H  HB2  . HIS B 1 7  ? 7.36875  -1.39232 -7.70976  1.000 4.56291  ? 7   HIS B HB2  1 
ATOM   276 H  HB3  . HIS B 1 7  ? 5.80729  -1.28407 -7.98459  1.000 4.56291  ? 7   HIS B HB3  1 
ATOM   277 H  HD1  . HIS B 1 7  ? 5.05925  0.31464  -9.76424  1.000 5.93164  ? 7   HIS B HD1  1 
ATOM   278 H  HD2  . HIS B 1 7  ? 8.85916  0.62083  -9.00472  1.000 4.75716  ? 7   HIS B HD2  1 
ATOM   279 H  HE1  . HIS B 1 7  ? 5.94817  1.75468  -11.41179 1.000 5.79717  ? 7   HIS B HE1  1 
ATOM   280 N  N    . SER B 1 8  ? 4.07648  0.58432  -6.51570  1.000 2.91976  ? 8   SER B N    1 
ATOM   281 C  CA   . SER B 1 8  ? 2.94648  1.50395  -6.56462  1.000 3.00710  ? 8   SER B CA   1 
ATOM   282 C  C    . SER B 1 8  ? 2.96403  2.49996  -5.41111  1.000 2.82001  ? 8   SER B C    1 
ATOM   283 O  O    . SER B 1 8  ? 2.80606  3.70650  -5.60786  1.000 3.17629  ? 8   SER B O    1 
ATOM   284 C  CB   . SER B 1 8  ? 1.62722  0.74317  -6.51917  1.000 3.49915  ? 8   SER B CB   1 
ATOM   285 O  OG   . SER B 1 8  ? 1.46481  -0.03735 -7.67874  1.000 4.07486  ? 8   SER B OG   1 
ATOM   286 H  H    . SER B 1 8  ? 3.86468  -0.23976 -6.39069  1.000 3.50371  ? 8   SER B H    1 
ATOM   287 H  HA   . SER B 1 8  ? 3.00915  1.99537  -7.39858  1.000 3.60852  ? 8   SER B HA   1 
ATOM   288 H  HB2  . SER B 1 8  ? 1.62375  0.16151  -5.74292  1.000 4.19899  ? 8   SER B HB2  1 
ATOM   289 H  HB3  . SER B 1 8  ? 0.89696  1.37894  -6.46060  1.000 4.19899  ? 8   SER B HB3  1 
ATOM   290 H  HG   . SER B 1 8  ? 0.76067  -0.49196 -7.62277  1.000 4.88983  ? 8   SER B HG   1 
HETATM 291 N  N    . AIB B 1 9  ? 3.12828  1.98035  -4.20281  1.000 2.76691  ? 9   AIB B N    1 
HETATM 292 C  CA   . AIB B 1 9  ? 3.09026  2.80265  -2.98098  1.000 2.79431  ? 9   AIB B CA   1 
HETATM 293 C  C    . AIB B 1 9  ? 4.14797  3.90562  -3.05161  1.000 2.65992  ? 9   AIB B C    1 
HETATM 294 O  O    . AIB B 1 9  ? 3.95595  5.00478  -2.52611  1.000 3.10902  ? 9   AIB B O    1 
HETATM 295 C  CB1  . AIB B 1 9  ? 3.45698  1.91805  -1.78054  1.000 3.20844  ? 9   AIB B CB1  1 
HETATM 296 C  CB2  . AIB B 1 9  ? 1.68937  3.38328  -2.78160  1.000 3.21426  ? 9   AIB B CB2  1 
HETATM 297 H  H    . AIB B 1 9  ? 3.86844  1.48577  -4.21123  1.000 3.32029  ? 9   AIB B H    1 
HETATM 298 H  HB11 . AIB B 1 9  ? 3.47327  2.42235  -0.95210  1.000 3.85013  ? 9   AIB B HB11 1 
HETATM 299 H  HB12 . AIB B 1 9  ? 2.82345  1.19365  -1.65901  1.000 3.85013  ? 9   AIB B HB12 1 
HETATM 300 H  HB13 . AIB B 1 9  ? 4.33287  1.51426  -1.88386  1.000 3.85013  ? 9   AIB B HB13 1 
HETATM 301 H  HB21 . AIB B 1 9  ? 1.63161  3.90377  -1.96511  1.000 3.85712  ? 9   AIB B HB21 1 
HETATM 302 H  HB22 . AIB B 1 9  ? 1.43755  3.96740  -3.51392  1.000 3.85712  ? 9   AIB B HB22 1 
HETATM 303 H  HB23 . AIB B 1 9  ? 1.01821  2.68516  -2.72619  1.000 3.85712  ? 9   AIB B HB23 1 
ATOM   304 N  N    . LEU B 1 10 ? 5.28278  3.58792  -3.67107  1.000 2.71415  ? 10  LEU B N    1 
ATOM   305 C  CA   . LEU B 1 10 ? 6.42173  4.49578  -3.68437  1.000 2.79870  ? 10  LEU B CA   1 
ATOM   306 C  C    . LEU B 1 10 ? 6.37192  5.51014  -4.80155  1.000 3.02559  ? 10  LEU B C    1 
ATOM   307 O  O    . LEU B 1 10 ? 7.19335  6.41289  -4.86668  1.000 3.30469  ? 10  LEU B O    1 
ATOM   308 C  CB   . LEU B 1 10 ? 7.72107  3.69270  -3.73022  1.000 3.13038  ? 10  LEU B CB   1 
ATOM   309 C  CG   . LEU B 1 10 ? 7.98576  2.88536  -2.45645  1.000 3.61468  ? 10  LEU B CG   1 
ATOM   310 C  CD1  . LEU B 1 10 ? 9.10021  1.87288  -2.68709  1.000 4.28777  ? 10  LEU B CD1  1 
ATOM   311 C  CD2  . LEU B 1 10 ? 8.31566  3.79915  -1.28176  1.000 4.26511  ? 10  LEU B CD2  1 
ATOM   312 H  H    . LEU B 1 10 ? 5.41646  2.84976  -4.09160  1.000 3.25698  ? 10  LEU B H    1 
ATOM   313 H  HA   . LEU B 1 10 ? 6.40261  5.01611  -2.86596  1.000 3.35844  ? 10  LEU B HA   1 
ATOM   314 H  HB2  . LEU B 1 10 ? 7.67747  3.07075  -4.47331  1.000 3.75646  ? 10  LEU B HB2  1 
ATOM   315 H  HB3  . LEU B 1 10 ? 8.46261  4.30570  -3.85372  1.000 3.75646  ? 10  LEU B HB3  1 
ATOM   316 H  HG   . LEU B 1 10 ? 7.17941  2.39801  -2.22582  1.000 4.33761  ? 10  LEU B HG   1 
ATOM   317 H  HD11 . LEU B 1 10 ? 9.26039  1.38642  -1.86333  1.000 5.14532  ? 10  LEU B HD11 1 
ATOM   318 H  HD12 . LEU B 1 10 ? 8.82872  1.25831  -3.38673  1.000 5.14532  ? 10  LEU B HD12 1 
ATOM   319 H  HD13 . LEU B 1 10 ? 9.90467  2.34420  -2.95468  1.000 5.14532  ? 10  LEU B HD13 1 
ATOM   320 H  HD21 . LEU B 1 10 ? 8.56990  3.25502  -0.52007  1.000 5.11813  ? 10  LEU B HD21 1 
ATOM   321 H  HD22 . LEU B 1 10 ? 9.04961  4.38210  -1.53155  1.000 5.11813  ? 10  LEU B HD22 1 
ATOM   322 H  HD23 . LEU B 1 10 ? 7.53249  4.32827  -1.06361  1.000 5.11813  ? 10  LEU B HD23 1 
HETATM 323 N  N    . NH2 B 1 11 ? 5.29585  5.43265  -5.70912  1.000 3.36994  ? 11  NH2 B N    1 
HETATM 324 H  HN1  . NH2 B 1 11 ? 4.94639  4.65457  -5.96446  1.000 4.04393  ? 11  NH2 B HN1  1 
HETATM 325 H  HN2  . NH2 B 1 11 ? 4.81349  5.70365  -5.01447  1.000 4.04393  ? 11  NH2 B HN2  1 
HETATM 326 ZN ZN   . ZN  C 2 .  ? 8.97323  2.62937  -11.57093 1.000 3.24851  ? 101 ZN  B ZN   1 
HETATM 327 O  O    . HOH D 3 .  ? 7.73675  -7.78507 8.11171   1.000 12.48505 ? 101 HOH A O    1 
HETATM 328 O  O    . HOH D 3 .  ? 9.85848  -0.28225 9.12662   1.000 10.17067 ? 102 HOH A O    1 
HETATM 329 O  O    . HOH D 3 .  ? 8.22885  5.85377  7.79513   1.000 15.57692 ? 103 HOH A O    1 
HETATM 330 O  O    . HOH D 3 .  ? 6.20193  -0.35339 10.04212  1.000 19.20276 ? 104 HOH A O    1 
HETATM 331 O  O    . HOH D 3 .  ? 1.05473  3.81102  6.85136   1.000 5.42868  ? 105 HOH A O    1 
HETATM 332 O  O    . HOH D 3 .  ? 9.27074  -5.99800 6.14629   1.000 13.74642 ? 106 HOH A O    1 
HETATM 333 O  O    . HOH D 3 .  ? 5.04434  8.62486  7.52656   1.000 7.81106  ? 107 HOH A O    1 
HETATM 334 O  O    . HOH D 3 .  ? 0.62431  -1.10783 6.26208   1.000 26.91477 ? 108 HOH A O    1 
HETATM 335 O  O    . HOH D 3 .  ? -0.46327 1.65241  5.82914   1.000 7.03773  ? 109 HOH A O    1 
HETATM 336 O  O    . HOH D 3 .  ? 6.38242  -3.29835 13.94827  1.000 23.16184 ? 110 HOH A O    1 
HETATM 337 O  O    . HOH D 3 .  ? 3.90012  9.10848  10.11762  1.000 22.24547 ? 111 HOH A O    1 
HETATM 338 O  O    . HOH E 3 .  ? 1.76705  -1.83881 -11.42340 1.000 11.39614 ? 201 HOH B O    1 
HETATM 339 O  O    . HOH E 3 .  ? -0.79338 -1.52263 -7.24251  1.000 4.53128  ? 202 HOH B O    1 
HETATM 340 O  O    A HOH E 3 .  ? 1.74732  -8.12574 -7.74862  0.517 5.72797  ? 203 HOH B O    1 
HETATM 341 O  O    B HOH E 3 .  ? 2.42352  -8.63657 -8.59243  0.483 10.61660 ? 203 HOH B O    1 
HETATM 342 O  O    . HOH E 3 .  ? 3.37056  -0.60909 -9.68065  1.000 10.55196 ? 204 HOH B O    1 
HETATM 343 O  O    . HOH E 3 .  ? 1.60036  5.09979  -7.67943  1.000 14.15091 ? 205 HOH B O    1 
HETATM 344 O  O    . HOH E 3 .  ? 8.13076  3.40540  -7.34395  1.000 7.24950  ? 206 HOH B O    1 
HETATM 345 O  O    . HOH E 3 .  ? 8.17892  6.02639  -7.56048  1.000 7.04654  ? 207 HOH B O    1 
HETATM 346 O  O    . HOH E 3 .  ? 4.54287  4.02247  -8.95528  1.000 15.17606 ? 208 HOH B O    1 
HETATM 347 O  O    . HOH E 3 .  ? 4.70374  7.83375  -7.32706  1.000 5.79745  ? 209 HOH B O    1 
HETATM 348 O  O    . HOH E 3 .  ? 8.76753  -3.62843 -8.32679  1.000 21.11223 ? 210 HOH B O    1 
HETATM 349 O  O    . HOH E 3 .  ? 6.16011  6.09891  -9.45529  1.000 18.00520 ? 211 HOH B O    1 
HETATM 350 O  O    A HOH E 3 .  ? -1.76615 -1.42441 -12.05418 0.852 23.41744 ? 212 HOH B O    1 
HETATM 351 O  O    B HOH E 3 .  ? -1.17488 -1.43548 -11.92005 0.148 28.56815 ? 212 HOH B O    1 
# 
loop_
_atom_site_anisotrop.id 
_atom_site_anisotrop.type_symbol 
_atom_site_anisotrop.pdbx_label_atom_id 
_atom_site_anisotrop.pdbx_label_alt_id 
_atom_site_anisotrop.pdbx_label_comp_id 
_atom_site_anisotrop.pdbx_label_asym_id 
_atom_site_anisotrop.pdbx_label_seq_id 
_atom_site_anisotrop.pdbx_PDB_ins_code 
_atom_site_anisotrop.U[1][1] 
_atom_site_anisotrop.U[2][2] 
_atom_site_anisotrop.U[3][3] 
_atom_site_anisotrop.U[1][2] 
_atom_site_anisotrop.U[1][3] 
_atom_site_anisotrop.U[2][3] 
_atom_site_anisotrop.pdbx_auth_seq_id 
_atom_site_anisotrop.pdbx_auth_comp_id 
_atom_site_anisotrop.pdbx_auth_asym_id 
_atom_site_anisotrop.pdbx_auth_atom_id 
1   C  C   A ACE A 1  ? 0.02780 0.03769 0.05546 -0.00495 -0.01992 0.00959  1   ACE A C   
2   C  C   B ACE A 1  ? 0.03061 0.03525 0.04289 -0.00138 -0.00892 0.00090  1   ACE A C   
3   O  O   A ACE A 1  ? 0.03195 0.04667 0.06668 -0.00672 -0.01781 0.00419  1   ACE A O   
4   O  O   B ACE A 1  ? 0.02951 0.03504 0.04261 -0.00627 -0.00364 -0.00186 1   ACE A O   
13  N  N   . LEU A 2  ? 0.02893 0.03380 0.05860 -0.00099 -0.01613 0.00151  2   LEU A N   
14  C  CA  . LEU A 2  ? 0.03209 0.03361 0.05854 0.00079  -0.01651 -0.00053 2   LEU A CA  
15  C  C   . LEU A 2  ? 0.02699 0.03100 0.05723 0.00068  -0.02023 -0.00049 2   LEU A C   
16  O  O   . LEU A 2  ? 0.03316 0.03385 0.05644 -0.00184 -0.01705 -0.00012 2   LEU A O   
17  C  CB  . LEU A 2  ? 0.04668 0.04007 0.06310 0.00745  -0.02059 -0.00669 2   LEU A CB  
18  C  CG  . LEU A 2  ? 0.06402 0.05431 0.06823 0.01922  -0.02908 -0.00686 2   LEU A CG  
19  C  CD1 . LEU A 2  ? 0.07837 0.05666 0.06442 0.02357  -0.01747 -0.00124 2   LEU A CD1 
20  C  CD2 . LEU A 2  ? 0.07364 0.07412 0.08377 0.02055  -0.03642 -0.01289 2   LEU A CD2 
32  N  N   . AIB A 3  ? 0.02410 0.03061 0.05708 -0.00283 -0.01738 -0.00014 3   AIB A N   
33  C  CA  . AIB A 3  ? 0.02470 0.04016 0.06048 -0.00029 -0.01278 0.00147  3   AIB A CA  
34  C  C   . AIB A 3  ? 0.02827 0.03825 0.05887 -0.00102 -0.01076 -0.00053 3   AIB A C   
35  O  O   . AIB A 3  ? 0.03255 0.04172 0.06630 0.00057  -0.01891 -0.00269 3   AIB A O   
36  C  CB1 . AIB A 3  ? 0.02786 0.04579 0.06715 -0.00396 -0.00618 0.00102  3   AIB A CB1 
37  C  CB2 . AIB A 3  ? 0.02709 0.04632 0.06479 -0.00436 -0.01600 -0.00094 3   AIB A CB2 
45  N  N   . GLU A 4  ? 0.02650 0.03806 0.05081 0.00097  -0.01354 0.00307  4   GLU A N   
46  C  CA  . GLU A 4  ? 0.02599 0.04677 0.04639 0.00069  -0.01487 0.00038  4   GLU A CA  
47  C  C   . GLU A 4  ? 0.02258 0.03688 0.04254 0.00054  -0.01679 -0.00038 4   GLU A C   
48  O  O   . GLU A 4  ? 0.02506 0.04079 0.05207 -0.00130 -0.01487 -0.00220 4   GLU A O   
49  C  CB  . GLU A 4  ? 0.03139 0.04856 0.04973 0.00109  -0.01524 0.00619  4   GLU A CB  
50  C  CG  . GLU A 4  ? 0.03684 0.05283 0.05156 -0.00213 -0.02079 0.00432  4   GLU A CG  
51  C  CD  . GLU A 4  ? 0.04471 0.05328 0.05865 -0.00346 -0.02573 0.00074  4   GLU A CD  
52  O  OE1 . GLU A 4  ? 0.06441 0.05761 0.08397 0.00719  -0.03709 -0.00654 4   GLU A OE1 
53  O  OE2 . GLU A 4  ? 0.04415 0.05728 0.05155 -0.01005 -0.02365 0.00595  4   GLU A OE2 
60  N  N   . AIB A 5  ? 0.02350 0.03110 0.04560 0.00244  -0.01205 0.00229  5   AIB A N   
61  C  CA  . AIB A 5  ? 0.02274 0.03462 0.04900 0.00366  -0.00870 -0.00074 5   AIB A CA  
62  C  C   . AIB A 5  ? 0.02540 0.03518 0.04617 0.00160  -0.00908 0.00112  5   AIB A C   
63  O  O   . AIB A 5  ? 0.02958 0.03667 0.05457 -0.00251 -0.01003 0.00103  5   AIB A O   
64  C  CB1 . AIB A 5  ? 0.02686 0.04397 0.04951 0.00219  -0.00821 -0.00108 5   AIB A CB1 
65  C  CB2 . AIB A 5  ? 0.02163 0.04257 0.06032 0.00334  -0.00838 0.00081  5   AIB A CB2 
73  N  N   . LEU A 6  ? 0.02392 0.03618 0.04423 0.00278  -0.01280 0.00494  6   LEU A N   
74  C  CA  . LEU A 6  ? 0.02361 0.03815 0.04703 0.00182  -0.01314 0.00782  6   LEU A CA  
75  C  C   . LEU A 6  ? 0.02215 0.03878 0.05608 0.00199  -0.00902 0.00912  6   LEU A C   
76  O  O   . LEU A 6  ? 0.02976 0.03938 0.06335 0.00466  -0.00774 0.00684  6   LEU A O   
77  C  CB  . LEU A 6  ? 0.03186 0.04574 0.05361 -0.00467 -0.01363 0.00851  6   LEU A CB  
78  C  CG  . LEU A 6  ? 0.03466 0.05778 0.06481 -0.00210 -0.01970 0.01245  6   LEU A CG  
79  C  CD1 . LEU A 6  ? 0.03872 0.07604 0.07290 -0.00034 -0.02084 0.02361  6   LEU A CD1 
80  C  CD2 . LEU A 6  ? 0.04037 0.06441 0.07491 -0.00882 -0.02339 0.00981  6   LEU A CD2 
92  N  N   A HIS A 7  ? 0.02901 0.03957 0.05822 0.00695  -0.00029 0.00354  7   HIS A N   
93  N  N   B HIS A 7  ? 0.03237 0.04355 0.05584 -0.00139 -0.00292 0.00660  7   HIS A N   
94  C  CA  A HIS A 7  ? 0.03508 0.04474 0.06241 0.00711  0.00209  0.00004  7   HIS A CA  
95  C  CA  B HIS A 7  ? 0.04208 0.04874 0.05599 -0.00585 0.00172  0.00500  7   HIS A CA  
96  C  C   A HIS A 7  ? 0.03134 0.03901 0.06253 0.00714  -0.00292 0.00111  7   HIS A C   
97  C  C   B HIS A 7  ? 0.03625 0.04353 0.05776 0.00234  -0.00345 0.00451  7   HIS A C   
98  O  O   A HIS A 7  ? 0.03386 0.04121 0.07602 0.00905  -0.00790 -0.00401 7   HIS A O   
99  O  O   B HIS A 7  ? 0.03790 0.04446 0.06200 0.00437  -0.00333 0.00465  7   HIS A O   
100 C  CB  A HIS A 7  ? 0.05408 0.05562 0.06585 0.00787  0.01484  -0.00277 7   HIS A CB  
101 C  CB  B HIS A 7  ? 0.05850 0.05829 0.05460 -0.01809 0.01221  0.00467  7   HIS A CB  
102 C  CG  A HIS A 7  ? 0.04859 0.07019 0.06503 0.00334  0.00098  -0.00905 7   HIS A CG  
103 C  CG  B HIS A 7  ? 0.06869 0.06734 0.05240 -0.03030 0.01662  0.00324  7   HIS A CG  
104 N  ND1 A HIS A 7  ? 0.05073 0.11522 0.08212 0.01150  0.00006  -0.01969 7   HIS A ND1 
105 N  ND1 B HIS A 7  ? 0.07259 0.07206 0.04932 -0.03243 0.01785  0.00277  7   HIS A ND1 
106 C  CD2 A HIS A 7  ? 0.04374 0.05889 0.05369 0.00763  -0.00439 -0.00380 7   HIS A CD2 
107 C  CD2 B HIS A 7  ? 0.07617 0.07929 0.05458 -0.03287 0.02086  0.00181  7   HIS A CD2 
108 C  CE1 A HIS A 7  ? 0.04842 0.11139 0.07557 0.00578  -0.00324 -0.02163 7   HIS A CE1 
109 C  CE1 B HIS A 7  ? 0.07762 0.07670 0.05145 -0.03373 0.02171  0.00345  7   HIS A CE1 
110 N  NE2 A HIS A 7  ? 0.03666 0.07429 0.05415 -0.00124 -0.01298 -0.01586 7   HIS A NE2 
111 N  NE2 B HIS A 7  ? 0.07936 0.07956 0.05358 -0.03550 0.02217  0.00299  7   HIS A NE2 
126 N  N   . SER A 8  ? 0.02906 0.03871 0.05720 0.00818  -0.01071 0.00240  8   SER A N   
127 C  CA  . SER A 8  ? 0.03058 0.04379 0.05638 0.00730  -0.01340 0.00460  8   SER A CA  
128 C  C   . SER A 8  ? 0.02828 0.03784 0.06030 0.00518  -0.01522 0.00242  8   SER A C   
129 O  O   . SER A 8  ? 0.04041 0.03725 0.07106 0.00057  -0.01553 0.00146  8   SER A O   
130 C  CB  . SER A 8  ? 0.03955 0.06384 0.06561 0.00958  -0.01730 0.01107  8   SER A CB  
131 O  OG  . SER A 8  ? 0.05774 0.09558 0.07881 0.01352  -0.01873 0.02204  8   SER A OG  
137 N  N   . AIB A 9  ? 0.02855 0.03532 0.05708 0.00273  -0.01080 0.00326  9   AIB A N   
138 C  CA  . AIB A 9  ? 0.02890 0.03800 0.05859 0.00571  -0.00746 0.00707  9   AIB A CA  
139 C  C   . AIB A 9  ? 0.02854 0.03546 0.05635 0.00392  -0.00875 0.00275  9   AIB A C   
140 O  O   . AIB A 9  ? 0.03171 0.03903 0.06671 0.00340  -0.00554 0.00824  9   AIB A O   
141 C  CB1 . AIB A 9  ? 0.03129 0.04008 0.05478 0.00516  -0.00363 0.00932  9   AIB A CB1 
142 C  CB2 . AIB A 9  ? 0.03134 0.04535 0.07023 0.00539  -0.00517 0.00713  9   AIB A CB2 
150 N  N   . LEU A 10 ? 0.02780 0.03438 0.05356 0.00345  -0.00937 0.00116  10  LEU A N   
151 C  CA  . LEU A 10 ? 0.02714 0.03541 0.05885 0.00680  -0.00993 -0.00034 10  LEU A CA  
152 C  C   . LEU A 10 ? 0.03813 0.03801 0.06463 0.00575  -0.00432 0.00137  10  LEU A C   
153 O  O   . LEU A 10 ? 0.03695 0.04117 0.06815 0.00616  -0.00383 -0.00005 10  LEU A O   
154 C  CB  . LEU A 10 ? 0.03080 0.04386 0.06981 0.00686  -0.00782 -0.00457 10  LEU A CB  
155 C  CG  . LEU A 10 ? 0.03408 0.05613 0.07488 0.00256  -0.00977 -0.00889 10  LEU A CG  
156 C  CD1 . LEU A 10 ? 0.03646 0.07944 0.08644 -0.00111 -0.00991 -0.01029 10  LEU A CD1 
157 C  CD2 . LEU A 10 ? 0.05358 0.06792 0.07453 -0.00573 -0.00471 -0.01059 10  LEU A CD2 
169 N  N   . NH2 A 11 ? 0.04567 0.05011 0.06819 0.01047  -0.01506 -0.00035 11  NH2 A N   
172 C  C   A ACE B 1  ? 0.02067 0.03328 0.04754 0.00440  -0.01080 -0.00022 1   ACE B C   
173 C  C   B ACE B 1  ? 0.02773 0.03228 0.04001 -0.00704 -0.00561 0.00281  1   ACE B C   
174 O  O   A ACE B 1  ? 0.02187 0.04018 0.04915 0.00684  -0.00631 0.00150  1   ACE B O   
175 O  O   B ACE B 1  ? 0.02163 0.03091 0.04439 -0.00305 -0.00188 0.00209  1   ACE B O   
184 N  N   . LEU B 2  ? 0.02979 0.03254 0.05059 0.00066  -0.01557 0.00300  2   LEU B N   
185 C  CA  . LEU B 2  ? 0.03043 0.03939 0.05007 0.00154  -0.01554 -0.00072 2   LEU B CA  
186 C  C   . LEU B 2  ? 0.02534 0.03554 0.04709 0.00098  -0.01878 -0.00141 2   LEU B C   
187 O  O   . LEU B 2  ? 0.02789 0.03334 0.05734 -0.00003 -0.01113 -0.00262 2   LEU B O   
188 C  CB  . LEU B 2  ? 0.04061 0.04173 0.05289 0.00266  -0.01743 0.00217  2   LEU B CB  
189 C  CG  . LEU B 2  ? 0.04668 0.05355 0.05765 0.00393  -0.02354 -0.00056 2   LEU B CG  
190 C  CD1 . LEU B 2  ? 0.05646 0.06301 0.06307 -0.00487 -0.01658 -0.01231 2   LEU B CD1 
191 C  CD2 . LEU B 2  ? 0.05652 0.06908 0.07300 0.00702  -0.02764 -0.00794 2   LEU B CD2 
203 N  N   . AIB B 3  ? 0.02378 0.03417 0.05313 0.00249  -0.01580 -0.00080 3   AIB B N   
204 C  CA  . AIB B 3  ? 0.02425 0.03601 0.05561 0.00035  -0.01238 -0.00290 3   AIB B CA  
205 C  C   . AIB B 3  ? 0.03071 0.03736 0.05130 0.00169  -0.00924 -0.00053 3   AIB B C   
206 O  O   . AIB B 3  ? 0.03515 0.03549 0.06345 -0.00180 -0.01440 -0.00001 3   AIB B O   
207 C  CB1 . AIB B 3  ? 0.02577 0.04065 0.05861 -0.00156 -0.00882 -0.00403 3   AIB B CB1 
208 C  CB2 . AIB B 3  ? 0.02180 0.03973 0.06219 -0.00047 -0.01314 -0.00255 3   AIB B CB2 
216 N  N   . GLU B 4  ? 0.02852 0.03783 0.05004 0.00054  -0.01230 0.00251  4   GLU B N   
217 C  CA  . GLU B 4  ? 0.02784 0.04400 0.04858 -0.00110 -0.01637 0.00288  4   GLU B CA  
218 C  C   . GLU B 4  ? 0.02500 0.03798 0.04681 -0.00448 -0.01799 0.00081  4   GLU B C   
219 O  O   . GLU B 4  ? 0.03444 0.03907 0.05244 -0.00176 -0.01786 0.00588  4   GLU B O   
220 C  CB  . GLU B 4  ? 0.03645 0.05698 0.05280 0.00071  -0.01733 -0.00511 4   GLU B CB  
221 C  CG  . GLU B 4  ? 0.04276 0.06747 0.05666 0.00613  -0.02710 -0.01154 4   GLU B CG  
222 C  CD  . GLU B 4  ? 0.04553 0.06783 0.05651 0.00650  -0.02814 -0.01232 4   GLU B CD  
223 O  OE1 . GLU B 4  ? 0.04641 0.07173 0.05777 0.00542  -0.02478 -0.01151 4   GLU B OE1 
224 O  OE2 . GLU B 4  ? 0.05398 0.07080 0.05922 0.00843  -0.03225 -0.01154 4   GLU B OE2 
231 N  N   . AIB B 5  ? 0.02206 0.03575 0.05298 0.00015  -0.01459 0.00306  5   AIB B N   
232 C  CA  . AIB B 5  ? 0.02407 0.04042 0.05663 -0.00306 -0.00931 0.00568  5   AIB B CA  
233 C  C   . AIB B 5  ? 0.02757 0.03804 0.04613 0.00099  -0.01063 0.00543  5   AIB B C   
234 O  O   . AIB B 5  ? 0.02836 0.04213 0.05499 0.00563  -0.01274 0.00291  5   AIB B O   
235 C  CB1 . AIB B 5  ? 0.03367 0.04340 0.05720 -0.00277 0.00039  0.00575  5   AIB B CB1 
236 C  CB2 . AIB B 5  ? 0.02466 0.04602 0.07060 -0.00359 -0.01124 0.00410  5   AIB B CB2 
244 N  N   . LEU B 6  ? 0.02880 0.03280 0.04569 0.00463  -0.01263 -0.00046 6   LEU B N   
245 C  CA  . LEU B 6  ? 0.02767 0.03489 0.04589 0.00184  -0.01589 -0.00444 6   LEU B CA  
246 C  C   . LEU B 6  ? 0.02420 0.03631 0.04819 0.00076  -0.01632 -0.00017 6   LEU B C   
247 O  O   . LEU B 6  ? 0.03027 0.03897 0.05325 -0.00266 -0.01597 0.00091  6   LEU B O   
248 C  CB  . LEU B 6  ? 0.03261 0.04082 0.04876 0.00294  -0.01620 -0.00236 6   LEU B CB  
249 C  CG  . LEU B 6  ? 0.03629 0.05120 0.04906 0.00669  -0.01763 0.00400  6   LEU B CG  
250 C  CD1 . LEU B 6  ? 0.04047 0.05142 0.05246 0.00835  -0.01780 0.00508  6   LEU B CD1 
251 C  CD2 . LEU B 6  ? 0.05346 0.07222 0.05404 0.01824  -0.00774 0.00535  6   LEU B CD2 
263 N  N   . HIS B 7  ? 0.02360 0.03611 0.04766 -0.00150 -0.00985 0.00325  7   HIS B N   
264 C  CA  . HIS B 7  ? 0.02562 0.04198 0.05002 -0.00316 -0.00677 0.00729  7   HIS B CA  
265 C  C   . HIS B 7  ? 0.02545 0.04027 0.05096 -0.00299 -0.01082 0.00490  7   HIS B C   
266 O  O   . HIS B 7  ? 0.03149 0.04340 0.06381 -0.00142 -0.00946 0.01005  7   HIS B O   
267 C  CB  . HIS B 7  ? 0.03506 0.05489 0.05452 0.00100  0.00115  0.00188  7   HIS B CB  
268 C  CG  . HIS B 7  ? 0.03349 0.06906 0.04984 0.00214  -0.00624 0.00398  7   HIS B CG  
269 N  ND1 . HIS B 7  ? 0.03551 0.09149 0.06081 -0.00523 -0.01052 0.01173  7   HIS B ND1 
270 C  CD2 . HIS B 7  ? 0.03317 0.06924 0.04821 0.00247  -0.00959 0.00580  7   HIS B CD2 
271 C  CE1 . HIS B 7  ? 0.04186 0.08657 0.05512 -0.00418 -0.01168 0.01219  7   HIS B CE1 
272 N  NE2 . HIS B 7  ? 0.03787 0.06844 0.04635 -0.00009 -0.01076 0.00600  7   HIS B NE2 
280 N  N   . SER B 8  ? 0.02422 0.03898 0.04774 -0.00166 -0.01195 0.00210  8   SER B N   
281 C  CA  . SER B 8  ? 0.02540 0.03912 0.04974 -0.00051 -0.01528 0.00191  8   SER B CA  
282 C  C   . SER B 8  ? 0.02012 0.03490 0.05213 0.00101  -0.01448 0.00128  8   SER B C   
283 O  O   . SER B 8  ? 0.02642 0.04013 0.05414 0.00108  -0.01427 0.00328  8   SER B O   
284 C  CB  . SER B 8  ? 0.02741 0.04893 0.05661 -0.00517 -0.01931 -0.00377 8   SER B CB  
285 O  OG  . SER B 8  ? 0.03584 0.05659 0.06240 -0.01107 -0.01782 -0.00549 8   SER B OG  
291 N  N   . AIB B 9  ? 0.02188 0.03340 0.04985 -0.00273 -0.01002 0.00136  9   AIB B N   
292 C  CA  . AIB B 9  ? 0.02350 0.03452 0.04816 -0.00199 -0.00799 -0.00176 9   AIB B CA  
293 C  C   . AIB B 9  ? 0.02451 0.03346 0.04310 -0.00147 -0.01249 0.00294  9   AIB B C   
294 O  O   . AIB B 9  ? 0.03069 0.03631 0.05112 0.00111  -0.00768 0.00039  9   AIB B O   
295 C  CB1 . AIB B 9  ? 0.03435 0.03992 0.04763 -0.00019 -0.00366 0.00217  9   AIB B CB1 
296 C  CB2 . AIB B 9  ? 0.02557 0.04216 0.05440 -0.00479 -0.00476 -0.00072 9   AIB B CB2 
304 N  N   . LEU B 10 ? 0.02209 0.03481 0.04623 -0.00227 -0.01344 -0.00009 10  LEU B N   
305 C  CA  . LEU B 10 ? 0.02076 0.03660 0.04898 -0.00467 -0.01463 0.00161  10  LEU B CA  
306 C  C   . LEU B 10 ? 0.02689 0.03418 0.05389 -0.00011 -0.00979 0.00110  10  LEU B C   
307 O  O   . LEU B 10 ? 0.02986 0.03339 0.06231 -0.00147 -0.00596 0.00268  10  LEU B O   
308 C  CB  . LEU B 10 ? 0.02257 0.04218 0.05420 -0.00482 -0.01489 0.00666  10  LEU B CB  
309 C  CG  . LEU B 10 ? 0.02923 0.04926 0.05886 -0.00786 -0.02004 0.01126  10  LEU B CG  
310 C  CD1 . LEU B 10 ? 0.03353 0.05548 0.07390 -0.00146 -0.02218 0.01664  10  LEU B CD1 
311 C  CD2 . LEU B 10 ? 0.03841 0.06682 0.05682 -0.01078 -0.02240 0.01297  10  LEU B CD2 
323 N  N   . NH2 B 11 ? 0.03535 0.03864 0.05406 -0.00251 -0.01138 0.00282  11  NH2 B N   
326 ZN ZN  . ZN  C .  ? 0.03367 0.04876 0.04100 -0.00085 -0.01365 -0.00046 101 ZN  B ZN  
327 O  O   . HOH D .  ? 0.13127 0.11166 0.23144 0.03985  -0.08951 -0.06865 101 HOH A O   
328 O  O   . HOH D .  ? 0.11351 0.15190 0.12103 0.05228  0.02374  0.04434  102 HOH A O   
329 O  O   . HOH D .  ? 0.27173 0.13312 0.18700 0.06115  -0.12053 -0.05363 103 HOH A O   
330 O  O   . HOH D .  ? 0.11575 0.31918 0.29469 0.00574  0.01148  0.07605  104 HOH A O   
331 O  O   . HOH D .  ? 0.04095 0.06493 0.10039 0.01356  -0.01755 0.00513  105 HOH A O   
332 O  O   . HOH D .  ? 0.14656 0.17826 0.19747 -0.00898 -0.02469 0.01205  106 HOH A O   
333 O  O   . HOH D .  ? 0.07873 0.07243 0.14562 0.01572  -0.05635 -0.02773 107 HOH A O   
334 O  O   . HOH D .  ? 0.31522 0.32676 0.38066 -0.00553 0.00067  0.02146  108 HOH A O   
335 O  O   . HOH D .  ? 0.05994 0.07171 0.13576 -0.00697 -0.04331 -0.00118 109 HOH A O   
336 O  O   . HOH D .  ? 0.30656 0.22120 0.35229 0.03609  -0.03739 0.09041  110 HOH A O   
337 O  O   . HOH D .  ? 0.28803 0.38933 0.16786 -0.07889 -0.01198 0.05621  111 HOH A O   
338 O  O   . HOH E .  ? 0.21136 0.09847 0.12317 -0.03534 -0.08228 0.00525  201 HOH B O   
339 O  O   . HOH E .  ? 0.04676 0.05641 0.06900 -0.00807 -0.00673 -0.00247 202 HOH B O   
340 O  O   A HOH E .  ? 0.07368 0.08489 0.05907 -0.02068 -0.02627 0.01297  203 HOH B O   
341 O  O   B HOH E .  ? 0.15117 0.10828 0.14393 -0.05893 -0.07655 0.05016  203 HOH B O   
342 O  O   . HOH E .  ? 0.10734 0.21592 0.07767 -0.07845 0.01768  -0.03401 204 HOH B O   
343 O  O   . HOH E .  ? 0.23111 0.14711 0.15945 -0.04344 -0.10397 0.04692  205 HOH B O   
344 O  O   . HOH E .  ? 0.07077 0.11228 0.09239 -0.01622 0.00680  0.00124  206 HOH B O   
345 O  O   . HOH E .  ? 0.09915 0.09498 0.07361 -0.02327 0.01497  -0.00782 207 HOH B O   
346 O  O   . HOH E .  ? 0.15741 0.20748 0.21173 0.03412  -0.03044 0.01403  208 HOH B O   
347 O  O   . HOH E .  ? 0.09129 0.05280 0.07619 -0.01468 -0.04390 0.01316  209 HOH B O   
348 O  O   . HOH E .  ? 0.15460 0.21431 0.43326 0.04875  0.07926  0.10908  210 HOH B O   
349 O  O   . HOH E .  ? 0.16052 0.32206 0.20154 0.02847  -0.03422 0.09337  211 HOH B O   
350 O  O   A HOH E .  ? 0.35837 0.25747 0.27392 -0.00663 0.00862  0.06977  212 HOH B O   
351 O  O   B HOH E .  ? 0.37851 0.34659 0.36036 -0.00397 0.00695  0.00926  212 HOH B O   
# 
