data_9MFK
# 
_entry.id   9MFK 
# 
_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   9MFK         pdb_00009mfk 10.2210/pdb9mfk/pdb 
WWPDB D_1000289712 ?            ?                   
# 
_pdbx_audit_revision_history.ordinal             1 
_pdbx_audit_revision_history.data_content_type   'Structure model' 
_pdbx_audit_revision_history.major_revision      1 
_pdbx_audit_revision_history.minor_revision      0 
_pdbx_audit_revision_history.revision_date       2025-05-21 
_pdbx_audit_revision_history.part_number         ? 
# 
_pdbx_audit_revision_details.ordinal             1 
_pdbx_audit_revision_details.revision_ordinal    1 
_pdbx_audit_revision_details.data_content_type   'Structure model' 
_pdbx_audit_revision_details.provider            repository 
_pdbx_audit_revision_details.type                'Initial release' 
_pdbx_audit_revision_details.description         ? 
_pdbx_audit_revision_details.details             ? 
# 
_pdbx_database_status.status_code                     REL 
_pdbx_database_status.status_code_sf                  REL 
_pdbx_database_status.status_code_mr                  ? 
_pdbx_database_status.entry_id                        9MFK 
_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            ? 
_citation.language                  ? 
_citation.page_first                ? 
_citation.page_last                 ? 
_citation.title                     'Metal-alpha-Helix Peptide Frameworks.' 
_citation.year                      2025 
_citation.database_id_CSD           ? 
_citation.pdbx_database_id_DOI      10.1021/jacs.5c04078 
_citation.pdbx_database_id_PubMed   40328673 
_citation.pdbx_database_id_patent   ? 
_citation.unpublished_flag          ? 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
_citation_author.identifier_ORCID 
primary 'Richardson-Matthews, R.' 1 ?                   
primary 'Velko, K.'               2 ?                   
primary 'Bhunia, B.'              3 ?                   
primary 'Ghosh, S.'               4 ?                   
primary 'Oktawiec, J.'            5 0000-0002-2895-3327 
primary 'Brunzelle, J.S.'         6 ?                   
primary 'Dang, V.T.'              7 ?                   
primary 'Nguyen, A.I.'            8 0000-0003-4137-6453 
# 
loop_
_entity.id 
_entity.type 
_entity.src_method 
_entity.pdbx_description 
_entity.formula_weight 
_entity.pdbx_number_of_molecules 
_entity.pdbx_ec 
_entity.pdbx_mutation 
_entity.pdbx_fragment 
_entity.details 
1 polymer     syn 'Mn-MAHF-9 A8S'      991.187 2  ? ? ? ? 
2 non-polymer syn 'MANGANESE (II) ION' 54.938  1  ? ? ? ? 
3 water       nat water                18.015  21 ? ? ? ? 
# 
_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 'MANGANESE (II) ION' MN  
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 
MN  non-polymer         . 'MANGANESE (II) ION'         ? 'Mn 2'           54.938  
NH2 non-polymer         . 'AMINO GROUP'                ? 'H2 N'           16.023  
SER 'L-peptide linking' y SERINE                       ? 'C3 H7 N O3'     105.093 
# 
loop_
_pdbx_poly_seq_scheme.asym_id 
_pdbx_poly_seq_scheme.entity_id 
_pdbx_poly_seq_scheme.seq_id 
_pdbx_poly_seq_scheme.mon_id 
_pdbx_poly_seq_scheme.ndb_seq_num 
_pdbx_poly_seq_scheme.pdb_seq_num 
_pdbx_poly_seq_scheme.auth_seq_num 
_pdbx_poly_seq_scheme.pdb_mon_id 
_pdbx_poly_seq_scheme.auth_mon_id 
_pdbx_poly_seq_scheme.pdb_strand_id 
_pdbx_poly_seq_scheme.pdb_ins_code 
_pdbx_poly_seq_scheme.hetero 
A 1 1  ACE 1  1  1  ACE ACY A . n 
A 1 2  LEU 2  2  2  LEU LEU A . n 
A 1 3  AIB 3  3  3  AIB AIB A . n 
A 1 4  GLU 4  4  4  GLU GLU A . n 
A 1 5  AIB 5  5  5  AIB AIB A . n 
A 1 6  LEU 6  6  6  LEU LEU A . n 
A 1 7  HIS 7  7  7  HIS HIS A . n 
A 1 8  SER 8  8  8  SER SER A . n 
A 1 9  AIB 9  9  9  AIB AIB A . n 
A 1 10 LEU 10 10 10 LEU LEU A . n 
A 1 11 NH2 11 11 11 NH2 NH3 A . n 
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 MN  1  101 1  MN  MN  A . 
D 3 HOH 1  201 4  HOH HOH A . 
D 3 HOH 2  202 7  HOH HOH A . 
D 3 HOH 3  203 5  HOH HOH A . 
D 3 HOH 4  204 13 HOH HOH A . 
D 3 HOH 5  205 3  HOH HOH A . 
D 3 HOH 6  206 15 HOH HOH A . 
D 3 HOH 7  207 2  HOH HOH A . 
D 3 HOH 8  208 8  HOH HOH A . 
D 3 HOH 9  209 20 HOH HOH A . 
D 3 HOH 10 210 12 HOH HOH A . 
D 3 HOH 11 211 16 HOH HOH A . 
D 3 HOH 12 212 19 HOH HOH A . 
E 3 HOH 1  101 1  HOH HOH B . 
E 3 HOH 2  102 18 HOH HOH B . 
E 3 HOH 3  103 10 HOH HOH B . 
E 3 HOH 4  104 21 HOH HOH B . 
E 3 HOH 5  105 6  HOH HOH B . 
E 3 HOH 6  106 9  HOH HOH B . 
E 3 HOH 7  107 11 HOH HOH B . 
E 3 HOH 8  108 14 HOH HOH B . 
E 3 HOH 9  109 17 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 ? ? ? 1.20.1_4487 1 
? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? XDS    ? ? ? .           2 
? 'data scaling'   ? ? ? ? ? ? ? ? ? ? ? XDS    ? ? ? .           3 
? phasing          ? ? ? ? ? ? ? ? ? ? ? PHASER ? ? ? .           4 
# 
_cell.angle_alpha                  81.280 
_cell.angle_alpha_esd              ? 
_cell.angle_beta                   84.880 
_cell.angle_beta_esd               ? 
_cell.angle_gamma                  71.620 
_cell.angle_gamma_esd              ? 
_cell.entry_id                     9MFK 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     10.320 
_cell.length_a_esd                 ? 
_cell.length_b                     16.270 
_cell.length_b_esd                 ? 
_cell.length_c                     20.660 
_cell.length_c_esd                 ? 
_cell.volume                       3250.753 
_cell.volume_esd                   ? 
_cell.Z_PDB                        2 
_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                         9MFK 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                1 
_symmetry.space_group_name_Hall            'P 1' 
_symmetry.space_group_name_H-M             'P 1' 
_symmetry.pdbx_full_space_group_name_H-M   ? 
# 
_exptl.absorpt_coefficient_mu     ? 
_exptl.absorpt_correction_T_max   ? 
_exptl.absorpt_correction_T_min   ? 
_exptl.absorpt_correction_type    ? 
_exptl.absorpt_process_details    ? 
_exptl.entry_id                   9MFK 
_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             1.61 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          23.71 
_exptl_crystal.description                  ? 
_exptl_crystal.F_000                        ? 
_exptl_crystal.id                           1 
_exptl_crystal.preparation                  ? 
_exptl_crystal.size_max                     ? 
_exptl_crystal.size_mid                     ? 
_exptl_crystal.size_min                     ? 
_exptl_crystal.size_rad                     ? 
_exptl_crystal.colour_lustre                ? 
_exptl_crystal.colour_modifier              ? 
_exptl_crystal.colour_primary               ? 
_exptl_crystal.density_meas                 ? 
_exptl_crystal.density_meas_esd             ? 
_exptl_crystal.density_meas_gt              ? 
_exptl_crystal.density_meas_lt              ? 
_exptl_crystal.density_meas_temp            ? 
_exptl_crystal.density_meas_temp_esd        ? 
_exptl_crystal.density_meas_temp_gt         ? 
_exptl_crystal.density_meas_temp_lt         ? 
_exptl_crystal.pdbx_crystal_image_url       ? 
_exptl_crystal.pdbx_crystal_image_format    ? 
_exptl_crystal.pdbx_mosaicity               ? 
_exptl_crystal.pdbx_mosaicity_esd           ? 
_exptl_crystal.pdbx_mosaic_method           ? 
_exptl_crystal.pdbx_mosaic_block_size       ? 
_exptl_crystal.pdbx_mosaic_block_size_esd   ? 
# 
_exptl_crystal_grow.apparatus       ? 
_exptl_crystal_grow.atmosphere      ? 
_exptl_crystal_grow.crystal_id      1 
_exptl_crystal_grow.details         ? 
_exptl_crystal_grow.method          'SLOW COOLING' 
_exptl_crystal_grow.method_ref      ? 
_exptl_crystal_grow.pH              ? 
_exptl_crystal_grow.pressure        ? 
_exptl_crystal_grow.pressure_esd    ? 
_exptl_crystal_grow.seeding         ? 
_exptl_crystal_grow.seeding_ref     ? 
_exptl_crystal_grow.temp_details    ? 
_exptl_crystal_grow.temp_esd        ? 
_exptl_crystal_grow.time            ? 
_exptl_crystal_grow.pdbx_details    'acetonitrile, water, manganese acetate, sodium hydroxide' 
_exptl_crystal_grow.pdbx_pH_range   ? 
_exptl_crystal_grow.temp            298 
# 
_diffrn.ambient_environment              ? 
_diffrn.ambient_temp                     100 
_diffrn.ambient_temp_details             ? 
_diffrn.ambient_temp_esd                 ? 
_diffrn.crystal_id                       1 
_diffrn.crystal_support                  ? 
_diffrn.crystal_treatment                ? 
_diffrn.details                          ? 
_diffrn.id                               1 
_diffrn.ambient_pressure                 ? 
_diffrn.ambient_pressure_esd             ? 
_diffrn.ambient_pressure_gt              ? 
_diffrn.ambient_pressure_lt              ? 
_diffrn.ambient_temp_gt                  ? 
_diffrn.ambient_temp_lt                  ? 
_diffrn.pdbx_serial_crystal_experiment   N 
# 
_diffrn_detector.details                      ? 
_diffrn_detector.detector                     PIXEL 
_diffrn_detector.diffrn_id                    1 
_diffrn_detector.type                         'DECTRIS EIGER X 9M' 
_diffrn_detector.area_resol_mean              ? 
_diffrn_detector.dtime                        ? 
_diffrn_detector.pdbx_frames_total            ? 
_diffrn_detector.pdbx_collection_time_total   ? 
_diffrn_detector.pdbx_collection_date         2024-01-26 
_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   0.68880 
_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                        'ESRF BEAMLINE ID30B' 
_diffrn_source.voltage                     ? 
_diffrn_source.take-off_angle              ? 
_diffrn_source.pdbx_wavelength_list        0.68880 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   ID30B 
_diffrn_source.pdbx_synchrotron_site       ESRF 
# 
_reflns.B_iso_Wilson_estimate                          3.43 
_reflns.entry_id                                       9MFK 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              1.11 
_reflns.d_resolution_low                               15.31 
_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                                     4925 
_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                           98.46 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                5.6 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          15.15 
_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                                   0.976 
_reflns.pdbx_CC_star                                   ? 
_reflns.pdbx_R_split                                   ? 
_reflns.pdbx_Rmerge_I_obs                              ? 
_reflns.pdbx_Rmerge_I_all                              ? 
_reflns.pdbx_Rsym_value                                ? 
_reflns.pdbx_CC_split_method                           ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_1                 ? 
_reflns.pdbx_aniso_diffraction_limit_2                 ? 
_reflns.pdbx_aniso_diffraction_limit_3                 ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_1               ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_2               ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_3               ? 
_reflns.pdbx_orthogonalization_convention              ? 
_reflns.pdbx_percent_possible_ellipsoidal              ? 
_reflns.pdbx_percent_possible_spherical                ? 
_reflns.pdbx_percent_possible_ellipsoidal_anomalous    ? 
_reflns.pdbx_percent_possible_spherical_anomalous      ? 
_reflns.pdbx_redundancy_anomalous                      ? 
_reflns.pdbx_CC_half_anomalous                         ? 
_reflns.pdbx_absDiff_over_sigma_anomalous              ? 
_reflns.pdbx_percent_possible_anomalous                ? 
_reflns.pdbx_observed_signal_threshold                 ? 
_reflns.pdbx_signal_type                               ? 
_reflns.pdbx_signal_details                            ? 
_reflns.pdbx_signal_software_id                        ? 
# 
_reflns_shell.d_res_high                                    1.11 
_reflns_shell.d_res_low                                     1.15 
_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                             518 
_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                                  0.94 
_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                                  0.2181 
_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                               4.38 
_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                                 9MFK 
_refine.pdbx_refine_id                           'X-RAY DIFFRACTION' 
_refine.ls_abs_structure_details                 ? 
_refine.ls_abs_structure_Flack                   ? 
_refine.ls_abs_structure_Flack_esd               ? 
_refine.ls_abs_structure_Rogers                  ? 
_refine.ls_abs_structure_Rogers_esd              ? 
_refine.ls_d_res_high                            1.11 
_refine.ls_d_res_low                             15.31 
_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                     4925 
_refine.ls_number_reflns_R_free                  966 
_refine.ls_number_reflns_R_work                  8648 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    96.35 
_refine.ls_percent_reflns_R_free                 10.05 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.1333 
_refine.ls_R_factor_R_free                       0.1610 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.1300 
_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                          1.96 
_refine.pdbx_ls_sigma_Fsqd                       ? 
_refine.pdbx_data_cutoff_high_absF               ? 
_refine.pdbx_data_cutoff_high_rms_absF           ? 
_refine.pdbx_data_cutoff_low_absF                ? 
_refine.pdbx_isotropic_thermal_model             ? 
_refine.pdbx_ls_cross_valid_method               'FREE R-VALUE' 
_refine.pdbx_method_to_determine_struct          'MOLECULAR REPLACEMENT' 
_refine.pdbx_starting_model                      ? 
_refine.pdbx_stereochemistry_target_values       'GeoStd + Monomer Library + CDL v1.2' 
_refine.pdbx_R_Free_selection_details            ? 
_refine.pdbx_stereochem_target_val_spec_case     ? 
_refine.pdbx_overall_ESU_R                       ? 
_refine.pdbx_overall_ESU_R_Free                  ? 
_refine.pdbx_solvent_vdw_probe_radii             1.1000 
_refine.pdbx_solvent_ion_probe_radii             ? 
_refine.pdbx_solvent_shrinkage_radii             0.9000 
_refine.pdbx_real_space_R                        ? 
_refine.pdbx_density_correlation                 ? 
_refine.pdbx_pd_number_of_powder_patterns        ? 
_refine.pdbx_pd_number_of_points                 ? 
_refine.pdbx_pd_meas_number_of_points            ? 
_refine.pdbx_pd_proc_ls_prof_R_factor            ? 
_refine.pdbx_pd_proc_ls_prof_wR_factor           ? 
_refine.pdbx_pd_Marquardt_correlation_coeff      ? 
_refine.pdbx_pd_Fsqrd_R_factor                   ? 
_refine.pdbx_pd_ls_matrix_band_width             ? 
_refine.pdbx_overall_phase_error                 19.4635 
_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                            0.0681 
_refine.overall_SU_R_Cruickshank_DPI             ? 
_refine.overall_SU_R_free                        ? 
_refine.overall_FOM_free_R_set                   ? 
_refine.overall_FOM_work_R_set                   ? 
_refine.pdbx_average_fsc_overall                 ? 
_refine.pdbx_average_fsc_work                    ? 
_refine.pdbx_average_fsc_free                    ? 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.details                          ? 
_refine_hist.d_res_high                       1.11 
_refine_hist.d_res_low                        15.31 
_refine_hist.number_atoms_solvent             21 
_refine_hist.number_atoms_total               164 
_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' ? 0.0077  ? 138 ? f_bond_d           ? ? 
'X-RAY DIFFRACTION' ? 1.6294  ? 192 ? f_angle_d          ? ? 
'X-RAY DIFFRACTION' ? 0.0576  ? 18  ? f_chiral_restr     ? ? 
'X-RAY DIFFRACTION' ? 0.0046  ? 20  ? f_plane_restr      ? ? 
'X-RAY DIFFRACTION' ? 24.7529 ? 22  ? f_dihedral_angle_d ? ? 
# 
loop_
_refine_ls_shell.pdbx_refine_id 
_refine_ls_shell.d_res_high 
_refine_ls_shell.d_res_low 
_refine_ls_shell.number_reflns_all 
_refine_ls_shell.number_reflns_obs 
_refine_ls_shell.number_reflns_R_free 
_refine_ls_shell.number_reflns_R_work 
_refine_ls_shell.percent_reflns_obs 
_refine_ls_shell.percent_reflns_R_free 
_refine_ls_shell.R_factor_all 
_refine_ls_shell.R_factor_obs 
_refine_ls_shell.R_factor_R_free_error 
_refine_ls_shell.R_factor_R_work 
_refine_ls_shell.redundancy_reflns_all 
_refine_ls_shell.redundancy_reflns_obs 
_refine_ls_shell.wR_factor_all 
_refine_ls_shell.wR_factor_obs 
_refine_ls_shell.wR_factor_R_free 
_refine_ls_shell.wR_factor_R_work 
_refine_ls_shell.pdbx_R_complete 
_refine_ls_shell.pdbx_total_number_of_bins_used 
_refine_ls_shell.pdbx_phase_error 
_refine_ls_shell.pdbx_fsc_work 
_refine_ls_shell.pdbx_fsc_free 
_refine_ls_shell.R_factor_R_free 
'X-RAY DIFFRACTION' 1.11 1.17  . . 138 1217 92.55 . . . . 0.1355 . . . . . . . . . . . 0.1849 
'X-RAY DIFFRACTION' 1.17 1.24  . . 135 1198 96.32 . . . . 0.1287 . . . . . . . . . . . 0.1307 
'X-RAY DIFFRACTION' 1.24 1.34  . . 141 1244 97.26 . . . . 0.1192 . . . . . . . . . . . 0.1597 
'X-RAY DIFFRACTION' 1.34 1.47  . . 138 1285 96.54 . . . . 0.1250 . . . . . . . . . . . 0.1363 
'X-RAY DIFFRACTION' 1.47 1.68  . . 137 1227 97.15 . . . . 0.1303 . . . . . . . . . . . 0.1755 
'X-RAY DIFFRACTION' 1.69 2.12  . . 136 1230 97.29 . . . . 0.1289 . . . . . . . . . . . 0.1427 
'X-RAY DIFFRACTION' 2.13 15.31 . . 141 1247 97.75 . . . . 0.1351 . . . . . . . . . . . 0.1784 
# 
_struct.entry_id                     9MFK 
_struct.title                        'Mn-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        9MFK 
_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                    9MFK 
_struct_ref.pdbx_db_accession          9MFK 
_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 9MFK A 1 ? 11 ? 9MFK 1 ? 11 ? 1 11 
2 1 9MFK B 1 ? 11 ? 9MFK 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_and_software_defined_assembly PISA monomeric 1 
2 author_and_software_defined_assembly PISA 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,C,D 
2 1 B,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   ? ? ? 1_555 A LEU 2  N   ? ? A ACE 1   A LEU 2   1_555 ? ? ? ? ? ? ? 1.422 ? ? 
covale2  covale both ? A LEU 2  C   ? ? ? 1_555 A AIB 3  N   ? ? A LEU 2   A AIB 3   1_555 ? ? ? ? ? ? ? 1.334 ? ? 
covale3  covale both ? A AIB 3  C   ? ? ? 1_555 A GLU 4  N   A ? A AIB 3   A GLU 4   1_555 ? ? ? ? ? ? ? 1.329 ? ? 
covale4  covale both ? A GLU 4  C   A ? ? 1_555 A AIB 5  N   ? ? A GLU 4   A AIB 5   1_555 ? ? ? ? ? ? ? 1.331 ? ? 
covale5  covale both ? A AIB 5  C   ? ? ? 1_555 A LEU 6  N   ? ? A AIB 5   A LEU 6   1_555 ? ? ? ? ? ? ? 1.331 ? ? 
covale6  covale both ? A SER 8  C   ? ? ? 1_555 A AIB 9  N   ? ? A SER 8   A AIB 9   1_555 ? ? ? ? ? ? ? 1.331 ? ? 
covale7  covale both ? A AIB 9  C   ? ? ? 1_555 A LEU 10 N   ? ? A AIB 9   A LEU 10  1_555 ? ? ? ? ? ? ? 1.333 ? ? 
covale8  covale both ? A LEU 10 C   ? ? ? 1_555 A NH2 11 N   ? ? A LEU 10  A NH2 11  1_555 ? ? ? ? ? ? ? 1.427 ? ? 
covale9  covale both ? B ACE 1  C   ? ? ? 1_555 B LEU 2  N   ? ? B ACE 1   B LEU 2   1_555 ? ? ? ? ? ? ? 1.421 ? ? 
covale10 covale both ? B LEU 2  C   ? ? ? 1_555 B AIB 3  N   ? ? B LEU 2   B AIB 3   1_555 ? ? ? ? ? ? ? 1.330 ? ? 
covale11 covale both ? B AIB 3  C   ? ? ? 1_555 B GLU 4  N   ? ? B AIB 3   B GLU 4   1_555 ? ? ? ? ? ? ? 1.328 ? ? 
covale12 covale both ? B GLU 4  C   ? ? ? 1_555 B AIB 5  N   ? ? B GLU 4   B AIB 5   1_555 ? ? ? ? ? ? ? 1.330 ? ? 
covale13 covale both ? B AIB 5  C   ? ? ? 1_555 B LEU 6  N   ? ? B AIB 5   B LEU 6   1_555 ? ? ? ? ? ? ? 1.334 ? ? 
covale14 covale both ? B SER 8  C   ? ? ? 1_555 B AIB 9  N   ? ? B SER 8   B AIB 9   1_555 ? ? ? ? ? ? ? 1.331 ? ? 
covale15 covale both ? B AIB 9  C   ? ? ? 1_555 B LEU 10 N   ? ? B AIB 9   B LEU 10  1_555 ? ? ? ? ? ? ? 1.336 ? ? 
covale16 covale both ? B LEU 10 C   ? ? ? 1_555 B NH2 11 N   ? ? B LEU 10  B NH2 11  1_555 ? ? ? ? ? ? ? 1.427 ? ? 
metalc1  metalc ?    ? A GLU 4  OE1 A ? ? 1_555 C MN  .  MN  ? ? A GLU 4   A MN  101 1_555 ? ? ? ? ? ? ? 2.321 ? ? 
metalc2  metalc ?    ? A GLU 4  OE2 A ? ? 1_555 C MN  .  MN  ? ? A GLU 4   A MN  101 1_555 ? ? ? ? ? ? ? 2.408 ? ? 
metalc3  metalc ?    ? A HIS 7  ND1 ? ? ? 1_555 C MN  .  MN  ? ? A HIS 7   A MN  101 1_555 ? ? ? ? ? ? ? 2.227 ? ? 
metalc4  metalc ?    ? C MN  .  MN  ? ? ? 1_555 D HOH .  O   ? ? A MN  101 A HOH 207 1_555 ? ? ? ? ? ? ? 2.265 ? ? 
metalc5  metalc ?    ? C MN  .  MN  ? ? ? 1_655 B GLU 4  OE1 ? ? A MN  101 B GLU 4   1_555 ? ? ? ? ? ? ? 2.418 ? ? 
metalc6  metalc ?    ? C MN  .  MN  ? ? ? 1_655 B GLU 4  OE2 ? ? A MN  101 B GLU 4   1_555 ? ? ? ? ? ? ? 2.300 ? ? 
metalc7  metalc ?    ? C MN  .  MN  ? ? ? 1_555 B HIS 7  ND1 ? ? A MN  101 B HIS 7   1_555 ? ? ? ? ? ? ? 2.228 ? ? 
# 
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 A GLU 4 ? A GLU 4   ? 1_555 MN ? C MN . ? A MN 101 ? 1_555 OE2 A A GLU 4 ? A GLU 4   ? 1_555 55.7  ? 
2  OE1 A A GLU 4 ? A GLU 4   ? 1_555 MN ? C MN . ? A MN 101 ? 1_555 ND1 ? A HIS 7 ? A HIS 7   ? 1_555 93.2  ? 
3  OE2 A A GLU 4 ? A GLU 4   ? 1_555 MN ? C MN . ? A MN 101 ? 1_555 ND1 ? A HIS 7 ? A HIS 7   ? 1_555 81.6  ? 
4  OE1 A A GLU 4 ? A GLU 4   ? 1_555 MN ? C MN . ? A MN 101 ? 1_555 O   ? D HOH . ? A HOH 207 ? 1_555 83.0  ? 
5  OE2 A A GLU 4 ? A GLU 4   ? 1_555 MN ? C MN . ? A MN 101 ? 1_555 O   ? D HOH . ? A HOH 207 ? 1_555 138.5 ? 
6  ND1 ? A HIS 7 ? A HIS 7   ? 1_555 MN ? C MN . ? A MN 101 ? 1_555 O   ? D HOH . ? A HOH 207 ? 1_555 99.3  ? 
7  OE1 A A GLU 4 ? A GLU 4   ? 1_555 MN ? C MN . ? A MN 101 ? 1_555 OE1 ? B GLU 4 ? B GLU 4   ? 1_555 17.4  ? 
8  OE2 A A GLU 4 ? A GLU 4   ? 1_555 MN ? C MN . ? A MN 101 ? 1_555 OE1 ? B GLU 4 ? B GLU 4   ? 1_555 70.5  ? 
9  ND1 ? A HIS 7 ? A HIS 7   ? 1_555 MN ? C MN . ? A MN 101 ? 1_555 OE1 ? B GLU 4 ? B GLU 4   ? 1_555 105.8 ? 
10 O   ? D HOH . ? A HOH 207 ? 1_555 MN ? C MN . ? A MN 101 ? 1_555 OE1 ? B GLU 4 ? B GLU 4   ? 1_555 69.5  ? 
11 OE1 A A GLU 4 ? A GLU 4   ? 1_555 MN ? C MN . ? A MN 101 ? 1_555 OE2 ? B GLU 4 ? B GLU 4   ? 1_555 12.6  ? 
12 OE2 A A GLU 4 ? A GLU 4   ? 1_555 MN ? C MN . ? A MN 101 ? 1_555 OE2 ? B GLU 4 ? B GLU 4   ? 1_555 56.1  ? 
13 ND1 ? A HIS 7 ? A HIS 7   ? 1_555 MN ? C MN . ? A MN 101 ? 1_555 OE2 ? B GLU 4 ? B GLU 4   ? 1_555 105.3 ? 
14 O   ? D HOH . ? A HOH 207 ? 1_555 MN ? C MN . ? A MN 101 ? 1_555 OE2 ? B GLU 4 ? B GLU 4   ? 1_555 84.5  ? 
15 OE1 ? B GLU 4 ? B GLU 4   ? 1_555 MN ? C MN . ? A MN 101 ? 1_555 OE2 ? B GLU 4 ? B GLU 4   ? 1_555 15.0  ? 
16 OE1 A A GLU 4 ? A GLU 4   ? 1_555 MN ? C MN . ? A MN 101 ? 1_555 ND1 ? B HIS 7 ? B HIS 7   ? 1_555 100.6 ? 
17 OE2 A A GLU 4 ? A GLU 4   ? 1_555 MN ? C MN . ? A MN 101 ? 1_555 ND1 ? B HIS 7 ? B HIS 7   ? 1_555 102.0 ? 
18 ND1 ? A HIS 7 ? A HIS 7   ? 1_555 MN ? C MN . ? A MN 101 ? 1_555 ND1 ? B HIS 7 ? B HIS 7   ? 1_555 165.3 ? 
19 O   ? D HOH . ? A HOH 207 ? 1_555 MN ? C MN . ? A MN 101 ? 1_555 ND1 ? B HIS 7 ? B HIS 7   ? 1_555 87.6  ? 
20 OE1 ? B GLU 4 ? B GLU 4   ? 1_555 MN ? C MN . ? A MN 101 ? 1_555 ND1 ? B HIS 7 ? B HIS 7   ? 1_555 88.8  ? 
21 OE2 ? B GLU 4 ? B GLU 4   ? 1_555 MN ? C MN . ? A MN 101 ? 1_555 ND1 ? B HIS 7 ? B HIS 7   ? 1_555 88.2  ? 
# 
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  ? LEU A 2  ? ACE A 1  ? 1_555 LEU A 2  ? 1_555 . . LEU 14 ACE None        'Terminal acetylation'       
8  ACE B 1  ? LEU B 2  ? ACE B 1  ? 1_555 LEU B 2  ? 1_555 . . LEU 14 ACE None        'Terminal acetylation'       
9  NH2 A 11 ? LEU A 10 ? NH2 A 11 ? 1_555 LEU A 10 ? 1_555 . . LEU 14 NH2 None        'Terminal amidation'         
10 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                   9MFK 
_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 
# 
_space_group_symop.id              1 
_space_group_symop.operation_xyz   x,y,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  
MN  MN   MN N N 89  
NH2 N    N  N N 90  
NH2 HN1  H  N N 91  
NH2 HN2  H  N N 92  
SER N    N  N N 93  
SER CA   C  N S 94  
SER C    C  N N 95  
SER O    O  N N 96  
SER CB   C  N N 97  
SER OG   O  N N 98  
SER OXT  O  N N 99  
SER H    H  N N 100 
SER H2   H  N N 101 
SER HA   H  N N 102 
SER HB2  H  N N 103 
SER HB3  H  N N 104 
SER HG   H  N N 105 
SER HXT  H  N N 106 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
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' 
_space_group.name_Hall        'P 1' 
_space_group.IT_number        1 
_space_group.crystal_system   triclinic 
_space_group.id               1 
# 
_atom_sites.entry_id                    9MFK 
_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]   0.096899 
_atom_sites.fract_transf_matrix[1][2]   -0.032197 
_atom_sites.fract_transf_matrix[1][3]   -0.004515 
_atom_sites.fract_transf_matrix[2][1]   0.000000 
_atom_sites.fract_transf_matrix[2][2]   0.064767 
_atom_sites.fract_transf_matrix[2][3]   -0.008533 
_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]   0.049017 
_atom_sites.fract_transf_vector[1]      0.00000 
_atom_sites.fract_transf_vector[2]      0.00000 
_atom_sites.fract_transf_vector[3]      0.00000 
_atom_sites.solution_primary            ? 
_atom_sites.solution_secondary          ? 
_atom_sites.solution_hydrogens          ? 
_atom_sites.special_details             ? 
# 
loop_
_atom_type.symbol 
_atom_type.scat_dispersion_real 
_atom_type.scat_dispersion_imag 
_atom_type.scat_Cromer_Mann_a1 
_atom_type.scat_Cromer_Mann_a2 
_atom_type.scat_Cromer_Mann_a3 
_atom_type.scat_Cromer_Mann_a4 
_atom_type.scat_Cromer_Mann_b1 
_atom_type.scat_Cromer_Mann_b2 
_atom_type.scat_Cromer_Mann_b3 
_atom_type.scat_Cromer_Mann_b4 
_atom_type.scat_Cromer_Mann_c 
_atom_type.scat_source 
_atom_type.scat_dispersion_source 
C  ? ? 3.54356  2.42580 ?       ? 25.62398 1.50364 ?        ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
H  ? ? 0.51345  0.48472 ?       ? 24.73122 6.32584 ?        ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
MN ? ? 12.74290 8.68059 3.51228 ? 6.09718  0.30736 54.79237 ? 0.0 
;3-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
N  ? ? 4.01032  2.96436 ?       ? 19.97189 1.75589 ?        ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
O  ? ? 4.49882  3.47563 ?       ? 15.80542 1.70748 ?        ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
# 
loop_
_atom_site.group_PDB 
_atom_site.id 
_atom_site.type_symbol 
_atom_site.label_atom_id 
_atom_site.label_alt_id 
_atom_site.label_comp_id 
_atom_site.label_asym_id 
_atom_site.label_entity_id 
_atom_site.label_seq_id 
_atom_site.pdbx_PDB_ins_code 
_atom_site.Cartn_x 
_atom_site.Cartn_y 
_atom_site.Cartn_z 
_atom_site.occupancy 
_atom_site.B_iso_or_equiv 
_atom_site.pdbx_formal_charge 
_atom_site.auth_seq_id 
_atom_site.auth_comp_id 
_atom_site.auth_asym_id 
_atom_site.auth_atom_id 
_atom_site.pdbx_PDB_model_num 
HETATM 1   C  C    . ACE A 1 1  ? 7.23214  1.78683   -0.86402  1.000 2.80916  ? 1   ACE A C    1 
HETATM 2   O  O    . ACE A 1 1  ? 7.00084  0.56936   -1.18772  1.000 3.01794  ? 1   ACE A O    1 
HETATM 3   C  CH3  . ACE A 1 1  ? 8.15928  2.57059   -1.72646  1.000 2.92334  ? 1   ACE A CH3  1 
HETATM 4   H  H1   . ACE A 1 1  ? 7.67799  2.96952   -2.46816  1.000 3.52790  ? 1   ACE A H1   1 
HETATM 5   H  H2   . ACE A 1 1  ? 8.85528  1.99813   -2.08532  1.000 3.52790  ? 1   ACE A H2   1 
HETATM 6   H  H3   . ACE A 1 1  ? 8.57934  3.28071   -1.21639  1.000 3.52790  ? 1   ACE A H3   1 
ATOM   7   N  N    . LEU A 1 2  ? 6.49844  2.42149   0.17545   1.000 3.13278  ? 2   LEU A N    1 
ATOM   8   C  CA   . LEU A 1 2  ? 5.95975  1.50188   1.14848   1.000 2.38111  ? 2   LEU A CA   1 
ATOM   9   C  C    . LEU A 1 2  ? 4.59834  0.95895   0.73683   1.000 2.06362  ? 2   LEU A C    1 
ATOM   10  O  O    . LEU A 1 2  ? 4.30780  -0.20390  1.01662   1.000 2.63733  ? 2   LEU A O    1 
ATOM   11  C  CB   . LEU A 1 2  ? 5.91427  2.18711   2.51205   1.000 3.03960  ? 2   LEU A CB   1 
ATOM   12  C  CG   . LEU A 1 2  ? 7.31200  2.53271   3.05109   1.000 4.23632  ? 2   LEU A CG   1 
ATOM   13  C  CD1  . LEU A 1 2  ? 7.20948  3.50178   4.19878   1.000 4.97251  ? 2   LEU A CD1  1 
ATOM   14  C  CD2  . LEU A 1 2  ? 8.09253  1.30266   3.46747   1.000 5.37066  ? 2   LEU A CD2  1 
ATOM   15  H  H    . LEU A 1 2  ? 6.61520  3.22161   0.47403   1.000 3.77922  ? 2   LEU A H    1 
ATOM   16  H  HA   . LEU A 1 2  ? 6.53489  0.72405   1.21991   1.000 2.87721  ? 2   LEU A HA   1 
ATOM   17  H  HB2  . LEU A 1 2  ? 5.40959  3.01176   2.43351   1.000 3.66741  ? 2   LEU A HB2  1 
ATOM   18  H  HB3  . LEU A 1 2  ? 5.48439  1.59439   3.14828   1.000 3.66741  ? 2   LEU A HB3  1 
ATOM   19  H  HG   . LEU A 1 2  ? 7.80942  2.94987   2.33037   1.000 5.10346  ? 2   LEU A HG   1 
ATOM   20  H  HD11 . LEU A 1 2  ? 8.09874  3.81270   4.42996   1.000 5.98689  ? 2   LEU A HD11 1 
ATOM   21  H  HD12 . LEU A 1 2  ? 6.65621  4.25190   3.93026   1.000 5.98689  ? 2   LEU A HD12 1 
ATOM   22  H  HD13 . LEU A 1 2  ? 6.80899  3.05053   4.95831   1.000 5.98689  ? 2   LEU A HD13 1 
ATOM   23  H  HD21 . LEU A 1 2  ? 8.88590  1.58087   3.95128   1.000 6.46468  ? 2   LEU A HD21 1 
ATOM   24  H  HD22 . LEU A 1 2  ? 7.53352  0.75195   4.03765   1.000 6.46468  ? 2   LEU A HD22 1 
ATOM   25  H  HD23 . LEU A 1 2  ? 8.34625  0.80602   2.67382   1.000 6.46468  ? 2   LEU A HD23 1 
HETATM 26  N  N    . AIB A 1 3  ? 3.76347  1.77962   0.09670   1.000 2.46449  ? 3   AIB A N    1 
HETATM 27  C  CA   . AIB A 1 3  ? 2.47195  1.32227   -0.39023  1.000 2.74253  ? 3   AIB A CA   1 
HETATM 28  C  C    . AIB A 1 3  ? 2.62633  0.02781   -1.21693  1.000 3.13834  ? 3   AIB A C    1 
HETATM 29  O  O    . AIB A 1 3  ? 2.03090  -1.03797  -0.97280  1.000 3.51747  ? 3   AIB A O    1 
HETATM 30  C  CB1  . AIB A 1 3  ? 1.49936  1.03150   0.77150   1.000 2.81698  ? 3   AIB A CB1  1 
HETATM 31  C  CB2  . AIB A 1 3  ? 1.78585  2.37441   -1.28253  1.000 2.95154  ? 3   AIB A CB2  1 
HETATM 32  H  H    . AIB A 1 3  ? 3.76728  2.77611   0.19156   1.000 2.97727  ? 3   AIB A H    1 
HETATM 33  H  HB11 . AIB A 1 3  ? 0.50809  0.72084   0.36368   1.000 3.40026  ? 3   AIB A HB11 1 
HETATM 34  H  HB12 . AIB A 1 3  ? 1.90824  0.21132   1.40836   1.000 3.40026  ? 3   AIB A HB12 1 
HETATM 35  H  HB13 . AIB A 1 3  ? 1.36992  1.94952   1.39273   1.000 3.40026  ? 3   AIB A HB13 1 
HETATM 36  H  HB21 . AIB A 1 3  ? 0.77385  2.00181   -1.57359  1.000 3.56173  ? 3   AIB A HB21 1 
HETATM 37  H  HB22 . AIB A 1 3  ? 1.68920  3.32966   -0.71170  1.000 3.56173  ? 3   AIB A HB22 1 
HETATM 38  H  HB23 . AIB A 1 3  ? 2.40721  2.53903   -2.19605  1.000 3.56173  ? 3   AIB A HB23 1 
ATOM   39  N  N    A GLU A 1 4  ? 3.47342  0.11295   -2.23779  0.913 2.76480  ? 4   GLU A N    1 
ATOM   40  C  CA   A GLU A 1 4  ? 3.59206  -1.01402  -3.15161  0.913 2.71032  ? 4   GLU A CA   1 
ATOM   41  C  C    A GLU A 1 4  ? 4.33341  -2.19622  -2.51847  0.913 2.51348  ? 4   GLU A C    1 
ATOM   42  O  O    A GLU A 1 4  ? 4.02604  -3.33742  -2.83750  0.913 2.26264  ? 4   GLU A O    1 
ATOM   43  C  CB   A GLU A 1 4  ? 4.22771  -0.61588  -4.48473  0.913 3.41696  ? 4   GLU A CB   1 
ATOM   44  C  CG   A GLU A 1 4  ? 3.27204  0.12675   -5.43134  0.913 3.61803  ? 4   GLU A CG   1 
ATOM   45  C  CD   A GLU A 1 4  ? 2.04452  -0.68027  -5.82777  0.913 3.89018  ? 4   GLU A CD   1 
ATOM   46  O  OE1  A GLU A 1 4  ? 2.16956  -1.91506  -6.00463  0.913 4.64812  ? 4   GLU A OE1  1 
ATOM   47  O  OE2  A GLU A 1 4  ? 0.97157  -0.05786  -6.01261  0.913 4.72543  ? 4   GLU A OE2  1 
ATOM   48  H  H    A GLU A 1 4  ? 3.97289  0.79015   -2.41535  0.913 3.33764  ? 4   GLU A H    1 
ATOM   49  H  HA   A GLU A 1 4  ? 2.69313  -1.31608  -3.35552  0.913 3.27227  ? 4   GLU A HA   1 
ATOM   50  H  HB2  A GLU A 1 4  ? 4.98195  -0.03207  -4.30810  0.913 4.12024  ? 4   GLU A HB2  1 
ATOM   51  H  HB3  A GLU A 1 4  ? 4.52870  -1.41871  -4.93835  0.913 4.12024  ? 4   GLU A HB3  1 
ATOM   52  H  HG2  A GLU A 1 4  ? 2.96429  0.93503   -4.99216  0.913 4.36152  ? 4   GLU A HG2  1 
ATOM   53  H  HG3  A GLU A 1 4  ? 3.75144  0.35258   -6.24379  0.913 4.36152  ? 4   GLU A HG3  1 
HETATM 54  N  N    . AIB A 1 5  ? 5.29097  -1.94620  -1.62876  1.000 3.11912  ? 5   AIB A N    1 
HETATM 55  C  CA   . AIB A 1 5  ? 5.89523  -3.02296  -0.85616  1.000 2.96367  ? 5   AIB A CA   1 
HETATM 56  C  C    . AIB A 1 5  ? 4.80728  -3.87219  -0.16350  1.000 2.82462  ? 5   AIB A C    1 
HETATM 57  O  O    . AIB A 1 5  ? 4.77772  -5.10283  -0.16389  1.000 3.27402  ? 5   AIB A O    1 
HETATM 58  C  CB1  . AIB A 1 5  ? 6.75912  -3.95623  -1.73176  1.000 3.37693  ? 5   AIB A CB1  1 
HETATM 59  C  CB2  . AIB A 1 5  ? 6.79510  -2.46283  0.25980   1.000 2.92257  ? 5   AIB A CB2  1 
HETATM 60  H  H    . AIB A 1 5  ? 5.89011  -1.14456  -1.64889  1.000 3.76283  ? 5   AIB A H    1 
HETATM 61  H  HB11 . AIB A 1 5  ? 7.83292  -3.85333  -1.44571  1.000 4.07220  ? 5   AIB A HB11 1 
HETATM 62  H  HB12 . AIB A 1 5  ? 6.63730  -3.68297  -2.80691  1.000 4.07220  ? 5   AIB A HB12 1 
HETATM 63  H  HB13 . AIB A 1 5  ? 6.43890  -5.01490  -1.58300  1.000 4.07220  ? 5   AIB A HB13 1 
HETATM 64  H  HB21 . AIB A 1 5  ? 7.33039  -3.30853  0.75573   1.000 3.52697  ? 5   AIB A HB21 1 
HETATM 65  H  HB22 . AIB A 1 5  ? 6.16002  -1.92587  1.00548   1.000 3.52697  ? 5   AIB A HB22 1 
HETATM 66  H  HB23 . AIB A 1 5  ? 7.53470  -1.75584  -0.18836  1.000 3.52697  ? 5   AIB A HB23 1 
ATOM   67  N  N    . LEU A 1 6  ? 3.86398  -3.16438  0.45385   1.000 3.06841  ? 6   LEU A N    1 
ATOM   68  C  CA   . LEU A 1 6  ? 2.75195  -3.82404  1.13536   1.000 2.89348  ? 6   LEU A CA   1 
ATOM   69  C  C    . LEU A 1 6  ? 1.87925  -4.57257  0.14435   1.000 2.84982  ? 6   LEU A C    1 
ATOM   70  O  O    . LEU A 1 6  ? 1.45399  -5.69014  0.41684   1.000 2.98044  ? 6   LEU A O    1 
ATOM   71  C  CB   . LEU A 1 6  ? 1.90910  -2.81431  1.91192   1.000 3.36788  ? 6   LEU A CB   1 
ATOM   72  C  CG   . LEU A 1 6  ? 0.77962  -3.40671  2.75818   1.000 4.08163  ? 6   LEU A CG   1 
ATOM   73  C  CD1  . LEU A 1 6  ? 1.28198  -4.41178  3.78924   1.000 4.84635  ? 6   LEU A CD1  1 
ATOM   74  C  CD2  . LEU A 1 6  ? -0.00264 -2.27598  3.42422   1.000 4.58685  ? 6   LEU A CD2  1 
ATOM   75  H  H    . LEU A 1 6  ? 3.84513  -2.30545  0.49236   1.000 3.70198  ? 6   LEU A H    1 
ATOM   76  H  HA   . LEU A 1 6  ? 3.11114  -4.46172  1.77194   1.000 3.49206  ? 6   LEU A HA   1 
ATOM   77  H  HB2  . LEU A 1 6  ? 2.49499  -2.32738  2.51237   1.000 4.06134  ? 6   LEU A HB2  1 
ATOM   78  H  HB3  . LEU A 1 6  ? 1.50401  -2.20386  1.27620   1.000 4.06134  ? 6   LEU A HB3  1 
ATOM   79  H  HG   . LEU A 1 6  ? 0.18606  -3.90451  2.17442   1.000 4.91785  ? 6   LEU A HG   1 
ATOM   80  H  HD11 . LEU A 1 6  ? 0.54355  -4.67311  4.36136   1.000 5.83550  ? 6   LEU A HD11 1 
ATOM   81  H  HD12 . LEU A 1 6  ? 1.63370  -5.18890  3.32743   1.000 5.83550  ? 6   LEU A HD12 1 
ATOM   82  H  HD13 . LEU A 1 6  ? 1.98077  -3.99772  4.31947   1.000 5.83550  ? 6   LEU A HD13 1 
ATOM   83  H  HD21 . LEU A 1 6  ? -0.71660 -2.65786  3.95838   1.000 5.52410  ? 6   LEU A HD21 1 
ATOM   84  H  HD22 . LEU A 1 6  ? 0.59835  -1.76715  3.99061   1.000 5.52410  ? 6   LEU A HD22 1 
ATOM   85  H  HD23 . LEU A 1 6  ? -0.37475 -1.70176  2.73669   1.000 5.52410  ? 6   LEU A HD23 1 
ATOM   86  N  N    . HIS A 1 7  ? 1.59406  -3.95199  -0.99820  1.000 2.91466  ? 7   HIS A N    1 
ATOM   87  C  CA   . HIS A 1 7  ? 0.83337  -4.65003  -2.02726  1.000 2.25776  ? 7   HIS A CA   1 
ATOM   88  C  C    . HIS A 1 7  ? 1.48895  -5.97474  -2.39793  1.000 2.33394  ? 7   HIS A C    1 
ATOM   89  O  O    . HIS A 1 7  ? 0.81085  -6.99769  -2.53696  1.000 3.05485  ? 7   HIS A O    1 
ATOM   90  C  CB   . HIS A 1 7  ? 0.73541  -3.79378  -3.27746  1.000 2.83755  ? 7   HIS A CB   1 
ATOM   91  C  CG   . HIS A 1 7  ? -0.16158 -2.61129  -3.14311  1.000 2.92586  ? 7   HIS A CG   1 
ATOM   92  N  ND1  . HIS A 1 7  ? -0.62706 -1.92729  -4.24296  1.000 3.77362  ? 7   HIS A ND1  1 
ATOM   93  C  CD2  . HIS A 1 7  ? -0.66871 -1.97952  -2.05748  1.000 3.15690  ? 7   HIS A CD2  1 
ATOM   94  C  CE1  . HIS A 1 7  ? -1.38859 -0.92756  -3.83991  1.000 3.65770  ? 7   HIS A CE1  1 
ATOM   95  N  NE2  . HIS A 1 7  ? -1.43256 -0.93671  -2.51838  1.000 2.97587  ? 7   HIS A NE2  1 
ATOM   96  H  H    . HIS A 1 7  ? 1.82384  -3.14736  -1.19663  1.000 3.51748  ? 7   HIS A H    1 
ATOM   97  H  HA   . HIS A 1 7  ? -0.05632 -4.81587  -1.67818  1.000 2.72920  ? 7   HIS A HA   1 
ATOM   98  H  HB2  . HIS A 1 7  ? 1.62131  -3.46662  -3.49891  1.000 3.42495  ? 7   HIS A HB2  1 
ATOM   99  H  HB3  . HIS A 1 7  ? 0.39327  -4.34106  -4.00157  1.000 3.42495  ? 7   HIS A HB3  1 
ATOM   100 H  HD2  . HIS A 1 7  ? -0.52614 -2.20915  -1.16763  1.000 3.80816  ? 7   HIS A HD2  1 
ATOM   101 H  HE1  . HIS A 1 7  ? -1.82196 -0.31835  -4.39304  1.000 4.40912  ? 7   HIS A HE1  1 
ATOM   102 H  HE2  . HIS A 1 7  ? -1.86831 -0.38046  -2.02816  1.000 3.59093  ? 7   HIS A HE2  1 
ATOM   103 N  N    . SER A 1 8  ? 2.80034  -5.96707  -2.61441  1.000 2.75366  ? 8   SER A N    1 
ATOM   104 C  CA   . SER A 1 8  ? 3.48807  -7.17602  -3.04474  1.000 3.23218  ? 8   SER A CA   1 
ATOM   105 C  C    . SER A 1 8  ? 3.49263  -8.21607  -1.93177  1.000 3.00370  ? 8   SER A C    1 
ATOM   106 O  O    . SER A 1 8  ? 3.26301  -9.40989  -2.17632  1.000 3.12884  ? 8   SER A O    1 
ATOM   107 C  CB   . SER A 1 8  ? 4.92422  -6.87379  -3.47949  1.000 3.71631  ? 8   SER A CB   1 
ATOM   108 O  OG   . SER A 1 8  ? 4.93939  -6.11304  -4.67402  1.000 4.67412  ? 8   SER A OG   1 
ATOM   109 H  H    . SER A 1 8  ? 3.30853  -5.27979  -2.51956  1.000 3.32427  ? 8   SER A H    1 
ATOM   110 H  HA   . SER A 1 8  ? 3.02096  -7.54190  -3.81210  1.000 3.89850  ? 8   SER A HA   1 
ATOM   111 H  HB2  . SER A 1 8  ? 5.36694  -6.37008  -2.77865  1.000 4.47946  ? 8   SER A HB2  1 
ATOM   112 H  HB3  . SER A 1 8  ? 5.39070  -7.71047  -3.63200  1.000 4.47946  ? 8   SER A HB3  1 
ATOM   113 H  HG   . SER A 1 8  ? 5.73175  -5.96654  -4.91128  1.000 5.62883  ? 8   SER A HG   1 
HETATM 114 N  N    . AIB A 1 9  ? 3.75358  -7.76241  -0.70745  1.000 3.44488  ? 9   AIB A N    1 
HETATM 115 C  CA   . AIB A 1 9  ? 3.73111  -8.63069  0.45592   1.000 3.31123  ? 9   AIB A CA   1 
HETATM 116 C  C    . AIB A 1 9  ? 2.39162  -9.36046  0.60415   1.000 2.95119  ? 9   AIB A C    1 
HETATM 117 O  O    . AIB A 1 9  ? 2.30057  -10.53336 0.94826   1.000 4.09048  ? 9   AIB A O    1 
HETATM 118 C  CB1  . AIB A 1 9  ? 4.86429  -9.67258  0.43906   1.000 3.82979  ? 9   AIB A CB1  1 
HETATM 119 C  CB2  . AIB A 1 9  ? 3.88880  -7.79289  1.73829   1.000 3.43574  ? 9   AIB A CB2  1 
HETATM 120 H  H    . AIB A 1 9  ? 3.64373  -6.80808  -0.42604  1.000 4.15374  ? 9   AIB A H    1 
HETATM 121 H  HB11 . AIB A 1 9  ? 5.85236  -9.15388  0.42748   1.000 4.61563  ? 9   AIB A HB11 1 
HETATM 122 H  HB12 . AIB A 1 9  ? 4.77413  -10.31204 -0.47111  1.000 4.61563  ? 9   AIB A HB12 1 
HETATM 123 H  HB13 . AIB A 1 9  ? 4.79754  -10.31601 1.34846   1.000 4.61563  ? 9   AIB A HB13 1 
HETATM 124 H  HB21 . AIB A 1 9  ? 3.89942  -8.47650  2.62161   1.000 4.14277  ? 9   AIB A HB21 1 
HETATM 125 H  HB22 . AIB A 1 9  ? 3.03030  -7.08273  1.81791   1.000 4.14277  ? 9   AIB A HB22 1 
HETATM 126 H  HB23 . AIB A 1 9  ? 4.84873  -7.22408  1.68665   1.000 4.14277  ? 9   AIB A HB23 1 
ATOM   127 N  N    . LEU A 1 10 ? 1.31945  -8.61423  0.33793   1.000 2.69595  ? 10  LEU A N    1 
ATOM   128 C  CA   . LEU A 1 10 ? -0.04290 -9.13763  0.49192   1.000 3.40782  ? 10  LEU A CA   1 
ATOM   129 C  C    . LEU A 1 10 ? -0.41118 -10.13797 -0.58052  1.000 4.55766  ? 10  LEU A C    1 
ATOM   130 O  O    . LEU A 1 10 ? -1.38903 -10.87010 -0.44327  1.000 5.18143  ? 10  LEU A O    1 
ATOM   131 C  CB   . LEU A 1 10 ? -1.06389 -8.00986  0.49395   1.000 3.61925  ? 10  LEU A CB   1 
ATOM   132 C  CG   . LEU A 1 10 ? -1.09364 -7.22351  1.80256   1.000 4.59314  ? 10  LEU A CG   1 
ATOM   133 C  CD1  . LEU A 1 10 ? -1.96246 -6.01024  1.63734   1.000 5.19151  ? 10  LEU A CD1  1 
ATOM   134 C  CD2  . LEU A 1 10 ? -1.58259 -8.07691  2.95580   1.000 5.90220  ? 10  LEU A CD2  1 
ATOM   135 H  H    . LEU A 1 10 ? 1.35200  -7.79908  0.06577   1.000 3.25503  ? 10  LEU A H    1 
ATOM   136 H  HA   . LEU A 1 10 ? -0.07686 -9.59633  1.34593   1.000 4.10927  ? 10  LEU A HA   1 
ATOM   137 H  HB2  . LEU A 1 10 ? -0.84810 -7.39122  -0.22133  1.000 4.36298  ? 10  LEU A HB2  1 
ATOM   138 H  HB3  . LEU A 1 10 ? -1.94639 -8.38655  0.35181   1.000 4.36298  ? 10  LEU A HB3  1 
ATOM   139 H  HG   . LEU A 1 10 ? -0.19179 -6.94202  2.02240   1.000 5.53165  ? 10  LEU A HG   1 
ATOM   140 H  HD11 . LEU A 1 10 ? -1.89489 -5.46243  2.43499   1.000 6.24970  ? 10  LEU A HD11 1 
ATOM   141 H  HD12 . LEU A 1 10 ? -1.65994 -5.50804  0.86457   1.000 6.24970  ? 10  LEU A HD12 1 
ATOM   142 H  HD13 . LEU A 1 10 ? -2.88080 -6.29465  1.50821   1.000 6.24970  ? 10  LEU A HD13 1 
ATOM   143 H  HD21 . LEU A 1 10 ? -1.78011 -7.50257  3.71212   1.000 7.10252  ? 10  LEU A HD21 1 
ATOM   144 H  HD22 . LEU A 1 10 ? -2.38388 -8.54964  2.68129   1.000 7.10252  ? 10  LEU A HD22 1 
ATOM   145 H  HD23 . LEU A 1 10 ? -0.88940 -8.71193  3.19482   1.000 7.10252  ? 10  LEU A HD23 1 
HETATM 146 N  N    . NH2 A 1 11 ? 0.33406  -10.16406 -1.79768  1.000 6.10702  ? 11  NH2 A N    1 
HETATM 147 H  HN1  . NH2 A 1 11 ? 0.69199  -9.40446  -2.09431  1.000 7.34831  ? 11  NH2 A HN1  1 
HETATM 148 H  HN2  . NH2 A 1 11 ? -0.20789 -10.43233 -2.45157  1.000 7.34831  ? 11  NH2 A HN2  1 
HETATM 149 C  C    . ACE B 1 1  ? 7.38801  -5.55309  -11.98252 1.000 2.61991  ? 1   ACE B C    1 
HETATM 150 O  O    . ACE B 1 1  ? 7.23693  -4.29562  -11.79627 1.000 3.51655  ? 1   ACE B O    1 
HETATM 151 C  CH3  . ACE B 1 1  ? 8.40431  -6.28824  -11.15049 1.000 2.31334  ? 1   ACE B CH3  1 
HETATM 152 H  H1   . ACE B 1 1  ? 8.06063  -6.44883  -10.25775 1.000 2.79590  ? 1   ACE B H1   1 
HETATM 153 H  H2   . ACE B 1 1  ? 9.22110  -5.77039  -11.07580 1.000 2.79590  ? 1   ACE B H2   1 
HETATM 154 H  H3   . ACE B 1 1  ? 8.61963  -7.14349  -11.55434 1.000 2.79590  ? 1   ACE B H3   1 
ATOM   155 N  N    . LEU B 1 2  ? 6.57110  -6.21404  -12.93893 1.000 2.61571  ? 2   LEU B N    1 
ATOM   156 C  CA   . LEU B 1 2  ? 5.66352  -5.49276  -13.80243 1.000 2.77053  ? 2   LEU B CA   1 
ATOM   157 C  C    . LEU B 1 2  ? 4.54512  -4.81132  -13.02350 1.000 2.57135  ? 2   LEU B C    1 
ATOM   158 O  O    . LEU B 1 2  ? 4.31221  -3.61621  -13.20114 1.000 2.81505  ? 2   LEU B O    1 
ATOM   159 C  CB   . LEU B 1 2  ? 5.07798  -6.47439  -14.81074 1.000 2.59637  ? 2   LEU B CB   1 
ATOM   160 C  CG   . LEU B 1 2  ? 3.95459  -5.93594  -15.68259 1.000 3.37208  ? 2   LEU B CG   1 
ATOM   161 C  CD1  . LEU B 1 2  ? 4.43045  -4.72049  -16.48599 1.000 4.40396  ? 2   LEU B CD1  1 
ATOM   162 C  CD2  . LEU B 1 2  ? 3.44951  -7.05906  -16.56056 1.000 3.01135  ? 2   LEU B CD2  1 
ATOM   163 H  H    . LEU B 1 2  ? 6.77440  -7.00314  -13.21760 1.000 3.15874  ? 2   LEU B H    1 
ATOM   164 H  HA   . LEU B 1 2  ? 6.14431  -4.78902  -14.26557 1.000 3.34452  ? 2   LEU B HA   1 
ATOM   165 H  HB2  . LEU B 1 2  ? 5.79028  -6.76138  -15.40334 1.000 3.13553  ? 2   LEU B HB2  1 
ATOM   166 H  HB3  . LEU B 1 2  ? 4.72506  -7.23523  -14.32344 1.000 3.13553  ? 2   LEU B HB3  1 
ATOM   167 H  HG   . LEU B 1 2  ? 3.21264  -5.62048  -15.14325 1.000 4.06638  ? 2   LEU B HG   1 
ATOM   168 H  HD11 . LEU B 1 2  ? 3.71138  -4.42376  -17.06547 1.000 5.30463  ? 2   LEU B HD11 1 
ATOM   169 H  HD12 . LEU B 1 2  ? 4.67379  -4.01099  -15.87094 1.000 5.30463  ? 2   LEU B HD12 1 
ATOM   170 H  HD13 . LEU B 1 2  ? 5.20032  -4.97543  -17.01816 1.000 5.30463  ? 2   LEU B HD13 1 
ATOM   171 H  HD21 . LEU B 1 2  ? 2.68795  -6.74264  -17.07124 1.000 3.63350  ? 2   LEU B HD21 1 
ATOM   172 H  HD22 . LEU B 1 2  ? 4.15961  -7.33389  -17.16151 1.000 3.63350  ? 2   LEU B HD22 1 
ATOM   173 H  HD23 . LEU B 1 2  ? 3.18459  -7.80423  -15.99892 1.000 3.63350  ? 2   LEU B HD23 1 
HETATM 174 N  N    . AIB B 1 3  ? 3.84613  -5.56419  -12.17853 1.000 2.60403  ? 3   AIB B N    1 
HETATM 175 C  CA   . AIB B 1 3  ? 2.66894  -5.06255  -11.49675 1.000 3.55947  ? 3   AIB B CA   1 
HETATM 176 C  C    . AIB B 1 3  ? 2.98011  -3.76509  -10.73254 1.000 3.22698  ? 3   AIB B C    1 
HETATM 177 O  O    . AIB B 1 3  ? 2.35361  -2.72311  -10.86175 1.000 3.70558  ? 3   AIB B O    1 
HETATM 178 C  CB1  . AIB B 1 3  ? 1.56058  -4.74484  -12.52368 1.000 3.46829  ? 3   AIB B CB1  1 
HETATM 179 C  CB2  . AIB B 1 3  ? 2.08566  -6.08957  -10.50380 1.000 3.82805  ? 3   AIB B CB2  1 
HETATM 180 H  H    . AIB B 1 3  ? 3.83378  -6.56499  -12.19482 1.000 3.14472  ? 3   AIB B H    1 
HETATM 181 H  HB11 . AIB B 1 3  ? 0.72842  -4.19621  -12.02170 1.000 4.18183  ? 3   AIB B HB11 1 
HETATM 182 H  HB12 . AIB B 1 3  ? 1.97684  -4.11160  -13.34294 1.000 4.18183  ? 3   AIB B HB12 1 
HETATM 183 H  HB13 . AIB B 1 3  ? 1.16592  -5.69436  -12.95739 1.000 4.18183  ? 3   AIB B HB13 1 
HETATM 184 H  HB21 . AIB B 1 3  ? 1.20117  -5.63958  -9.99109  1.000 4.61355  ? 3   AIB B HB21 1 
HETATM 185 H  HB22 . AIB B 1 3  ? 1.77477  -7.00382  -11.06520 1.000 4.61355  ? 3   AIB B HB22 1 
HETATM 186 H  HB23 . AIB B 1 3  ? 2.86739  -6.35366  -9.75091  1.000 4.61355  ? 3   AIB B HB23 1 
ATOM   187 N  N    . GLU B 1 4  ? 4.03695  -3.83723  -9.93214  1.000 2.84682  ? 4   GLU B N    1 
ATOM   188 C  CA   . GLU B 1 4  ? 4.46120  -2.69192  -9.12563  1.000 3.02081  ? 4   GLU B CA   1 
ATOM   189 C  C    . GLU B 1 4  ? 4.78607  -1.47751  -9.99800  1.000 2.69521  ? 4   GLU B C    1 
ATOM   190 O  O    . GLU B 1 4  ? 4.31460  -0.35875  -9.73626  1.000 3.25045  ? 4   GLU B O    1 
ATOM   191 C  CB   . GLU B 1 4  ? 5.70127  -3.03609  -8.28900  1.000 3.79533  ? 4   GLU B CB   1 
ATOM   192 C  CG   . GLU B 1 4  ? 6.21621  -1.83557  -7.49634  1.000 4.28564  ? 4   GLU B CG   1 
ATOM   193 C  CD   . GLU B 1 4  ? 7.59471  -2.00910  -6.90751  1.000 4.23669  ? 4   GLU B CD   1 
ATOM   194 O  OE1  . GLU B 1 4  ? 8.01305  -3.14982  -6.61299  1.000 4.26995  ? 4   GLU B OE1  1 
ATOM   195 O  OE2  . GLU B 1 4  ? 8.29935  -0.97802  -6.81365  1.000 4.43164  ? 4   GLU B OE2  1 
ATOM   196 H  H    . GLU B 1 4  ? 4.52736  -4.53714  -9.83610  1.000 3.43607  ? 4   GLU B H    1 
ATOM   197 H  HA   . GLU B 1 4  ? 3.73055  -2.46484  -8.52941  1.000 3.64486  ? 4   GLU B HA   1 
ATOM   198 H  HB2  . GLU B 1 4  ? 5.47501  -3.73918  -7.66022  1.000 4.57428  ? 4   GLU B HB2  1 
ATOM   199 H  HB3  . GLU B 1 4  ? 6.41008  -3.33494  -8.87991  1.000 4.57428  ? 4   GLU B HB3  1 
ATOM   200 H  HG2  . GLU B 1 4  ? 6.24660  -1.06660  -8.08683  1.000 5.16266  ? 4   GLU B HG2  1 
ATOM   201 H  HG3  . GLU B 1 4  ? 5.60531  -1.66615  -6.76218  1.000 5.16266  ? 4   GLU B HG3  1 
HETATM 202 N  N    . AIB B 1 5  ? 5.61941  -1.69400  -11.01201 1.000 2.34365  ? 5   AIB B N    1 
HETATM 203 C  CA   . AIB B 1 5  ? 6.04884  -0.62078  -11.88595 1.000 2.95100  ? 5   AIB B CA   1 
HETATM 204 C  C    . AIB B 1 5  ? 4.86812  0.14186   -12.51261 1.000 2.93689  ? 5   AIB B C    1 
HETATM 205 O  O    . AIB B 1 5  ? 4.78779  1.37971   -12.55507 1.000 3.34835  ? 5   AIB B O    1 
HETATM 206 C  CB1  . AIB B 1 5  ? 6.88940  0.40994   -11.10504 1.000 3.38278  ? 5   AIB B CB1  1 
HETATM 207 C  CB2  . AIB B 1 5  ? 6.87262  -1.18970  -13.06004 1.000 2.52835  ? 5   AIB B CB2  1 
HETATM 208 H  H    . AIB B 1 5  ? 6.26247  -2.45959  -11.06040 1.000 2.83226  ? 5   AIB B H    1 
HETATM 209 H  HB11 . AIB B 1 5  ? 7.82362  -0.07232  -10.73073 1.000 4.07922  ? 5   AIB B HB11 1 
HETATM 210 H  HB12 . AIB B 1 5  ? 6.30188  0.79538   -10.23803 1.000 4.07922  ? 5   AIB B HB12 1 
HETATM 211 H  HB13 . AIB B 1 5  ? 7.15808  1.26135   -11.77464 1.000 4.07922  ? 5   AIB B HB13 1 
HETATM 212 H  HB21 . AIB B 1 5  ? 7.13113  -0.35897  -13.76058 1.000 3.05390  ? 5   AIB B HB21 1 
HETATM 213 H  HB22 . AIB B 1 5  ? 6.26436  -1.96036  -13.59276 1.000 3.05390  ? 5   AIB B HB22 1 
HETATM 214 H  HB23 . AIB B 1 5  ? 7.80662  -1.65326  -12.65947 1.000 3.05390  ? 5   AIB B HB23 1 
ATOM   215 N  N    . LEU B 1 6  ? 3.92454  -0.64877  -13.02653 1.000 2.48707  ? 6   LEU B N    1 
ATOM   216 C  CA   . LEU B 1 6  ? 2.72746  -0.10100  -13.64936 1.000 2.88555  ? 6   LEU B CA   1 
ATOM   217 C  C    . LEU B 1 6  ? 1.93567  0.71901   -12.64008 1.000 2.83403  ? 6   LEU B C    1 
ATOM   218 O  O    . LEU B 1 6  ? 1.48208  1.81675   -12.92809 1.000 3.11575  ? 6   LEU B O    1 
ATOM   219 C  CB   . LEU B 1 6  ? 1.86264  -1.23603  -14.19610 1.000 3.55528  ? 6   LEU B CB   1 
ATOM   220 C  CG   . LEU B 1 6  ? 0.53058  -0.81364  -14.81750 1.000 4.25161  ? 6   LEU B CG   1 
ATOM   221 C  CD1  . LEU B 1 6  ? 0.71786  0.16161   -15.98912 1.000 4.91569  ? 6   LEU B CD1  1 
ATOM   222 C  CD2  . LEU B 1 6  ? -0.24265 -2.02605  -15.27020 1.000 5.11278  ? 6   LEU B CD2  1 
ATOM   223 H  H    . LEU B 1 6  ? 3.95766  -1.50813  -13.02517 1.000 3.00436  ? 6   LEU B H    1 
ATOM   224 H  HA   . LEU B 1 6  ? 2.97390  0.47792   -14.38761 1.000 3.48254  ? 6   LEU B HA   1 
ATOM   225 H  HB2  . LEU B 1 6  ? 2.36763  -1.69885  -14.88289 1.000 4.28622  ? 6   LEU B HB2  1 
ATOM   226 H  HB3  . LEU B 1 6  ? 1.66129  -1.84287  -13.46665 1.000 4.28622  ? 6   LEU B HB3  1 
ATOM   227 H  HG   . LEU B 1 6  ? 0.02096  -0.34639  -14.13716 1.000 5.12181  ? 6   LEU B HG   1 
ATOM   228 H  HD11 . LEU B 1 6  ? -0.15004 0.36815   -16.36990 1.000 5.91871  ? 6   LEU B HD11 1 
ATOM   229 H  HD12 . LEU B 1 6  ? 1.13662  0.97271   -15.66101 1.000 5.91871  ? 6   LEU B HD12 1 
ATOM   230 H  HD13 . LEU B 1 6  ? 1.28251  -0.25445  -16.65917 1.000 5.91871  ? 6   LEU B HD13 1 
ATOM   231 H  HD21 . LEU B 1 6  ? -1.08982 -1.73848  -15.64503 1.000 6.15523  ? 6   LEU B HD21 1 
ATOM   232 H  HD22 . LEU B 1 6  ? 0.27382  -2.49698  -15.94279 1.000 6.15523  ? 6   LEU B HD22 1 
ATOM   233 H  HD23 . LEU B 1 6  ? -0.39787 -2.60461  -14.50726 1.000 6.15523  ? 6   LEU B HD23 1 
ATOM   234 N  N    . HIS B 1 7  ? 1.76642  0.17446   -11.44052 1.000 2.81142  ? 7   HIS B N    1 
ATOM   235 C  CA   . HIS B 1 7  ? 0.98487  0.86736   -10.42547 1.000 2.97457  ? 7   HIS B CA   1 
ATOM   236 C  C    . HIS B 1 7  ? 1.62944  2.19037   -10.03040 1.000 2.86181  ? 7   HIS B C    1 
ATOM   237 O  O    . HIS B 1 7  ? 0.94298  3.21129   -9.89498  1.000 3.61344  ? 7   HIS B O    1 
ATOM   238 C  CB   . HIS B 1 7  ? 0.82431  -0.04912  -9.22558  1.000 2.65547  ? 7   HIS B CB   1 
ATOM   239 C  CG   . HIS B 1 7  ? 0.05602  -1.28553  -9.53697  1.000 2.75408  ? 7   HIS B CG   1 
ATOM   240 N  ND1  . HIS B 1 7  ? -0.12917 -2.29154  -8.61752  1.000 4.16088  ? 7   HIS B ND1  1 
ATOM   241 C  CD2  . HIS B 1 7  ? -0.56123 -1.68409  -10.67512 1.000 2.83239  ? 7   HIS B CD2  1 
ATOM   242 C  CE1  . HIS B 1 7  ? -0.82785 -3.26047  -9.18043  1.000 3.34485  ? 7   HIS B CE1  1 
ATOM   243 N  NE2  . HIS B 1 7  ? -1.11005 -2.91228  -10.42521 1.000 2.66013  ? 7   HIS B NE2  1 
ATOM   244 H  H    . HIS B 1 7  ? 2.08836  -0.58339  -11.19230 1.000 3.39359  ? 7   HIS B H    1 
ATOM   245 H  HA   . HIS B 1 7  ? 0.10443  1.07691   -10.77449 1.000 3.58937  ? 7   HIS B HA   1 
ATOM   246 H  HB2  . HIS B 1 7  ? 1.70315  -0.31389  -8.91181  1.000 3.20645  ? 7   HIS B HB2  1 
ATOM   247 H  HB3  . HIS B 1 7  ? 0.35210  0.42838   -8.52565  1.000 3.20645  ? 7   HIS B HB3  1 
ATOM   248 H  HD2  . HIS B 1 7  ? -0.60388 -1.21201  -11.47526 1.000 3.41875  ? 7   HIS B HD2  1 
ATOM   249 H  HE1  . HIS B 1 7  ? -1.07984 -4.05596  -8.76980  1.000 4.03371  ? 7   HIS B HE1  1 
ATOM   250 H  HE2  . HIS B 1 7  ? -1.56398 -3.38103  -10.98541 1.000 3.21204  ? 7   HIS B HE2  1 
ATOM   251 N  N    . SER B 1 8  ? 2.94789  2.20114   -9.85808  1.000 2.80023  ? 8   SER B N    1 
ATOM   252 C  CA   . SER B 1 8  ? 3.61855  3.44452   -9.49956  1.000 3.23759  ? 8   SER B CA   1 
ATOM   253 C  C    . SER B 1 8  ? 3.61317  4.45218   -10.63796 1.000 2.51306  ? 8   SER B C    1 
ATOM   254 O  O    . SER B 1 8  ? 3.37992  5.64942   -10.41178 1.000 3.06488  ? 8   SER B O    1 
ATOM   255 C  CB   . SER B 1 8  ? 5.03585  3.17994   -9.04283  1.000 3.69974  ? 8   SER B CB   1 
ATOM   256 O  OG   . SER B 1 8  ? 4.99140  2.39897   -7.86481  1.000 4.01008  ? 8   SER B OG   1 
ATOM   257 H  H    . SER B 1 8  ? 3.46315  1.51763   -9.94123  1.000 3.38016  ? 8   SER B H    1 
ATOM   258 H  HA   . SER B 1 8  ? 3.13198  3.84354   -8.76136  1.000 3.90499  ? 8   SER B HA   1 
ATOM   259 H  HB2  . SER B 1 8  ? 5.51515  2.69740   -9.73444  1.000 4.45957  ? 8   SER B HB2  1 
ATOM   260 H  HB3  . SER B 1 8  ? 5.47985  4.02220   -8.85748  1.000 4.45957  ? 8   SER B HB3  1 
ATOM   261 H  HG   . SER B 1 8  ? 5.77131  2.22346   -7.60687  1.000 4.83199  ? 8   SER B HG   1 
HETATM 262 N  N    . AIB B 1 9  ? 3.87452  3.97010   -11.85100 1.000 2.81515  ? 9   AIB B N    1 
HETATM 263 C  CA   . AIB B 1 9  ? 3.85815  4.80439   -13.03073 1.000 3.19543  ? 9   AIB B CA   1 
HETATM 264 C  C    . AIB B 1 9  ? 2.49720  5.51768   -13.19510 1.000 3.27456  ? 9   AIB B C    1 
HETATM 265 O  O    . AIB B 1 9  ? 2.40394  6.65325   -13.64860 1.000 3.05422  ? 9   AIB B O    1 
HETATM 266 C  CB1  . AIB B 1 9  ? 4.99101  5.84429   -12.99696 1.000 3.07782  ? 9   AIB B CB1  1 
HETATM 267 C  CB2  . AIB B 1 9  ? 4.02804  3.94480   -14.30055 1.000 3.44750  ? 9   AIB B CB2  1 
HETATM 268 H  H    . AIB B 1 9  ? 3.76090  3.00988   -12.10999 1.000 3.39807  ? 9   AIB B H    1 
HETATM 269 H  HB11 . AIB B 1 9  ? 5.97829  5.32462   -12.97072 1.000 3.71327  ? 9   AIB B HB11 1 
HETATM 270 H  HB12 . AIB B 1 9  ? 4.88795  6.48379   -12.08818 1.000 3.71327  ? 9   AIB B HB12 1 
HETATM 271 H  HB13 . AIB B 1 9  ? 4.93844  6.48785   -13.90720 1.000 3.71327  ? 9   AIB B HB13 1 
HETATM 272 H  HB21 . AIB B 1 9  ? 3.99340  4.60898   -15.19797 1.000 4.15689  ? 9   AIB B HB21 1 
HETATM 273 H  HB22 . AIB B 1 9  ? 3.19916  3.19759   -14.34881 1.000 4.15689  ? 9   AIB B HB22 1 
HETATM 274 H  HB23 . AIB B 1 9  ? 5.01205  3.41813   -14.25555 1.000 4.15689  ? 9   AIB B HB23 1 
ATOM   275 N  N    . LEU B 1 10 ? 1.42376  4.81203   -12.82757 1.000 3.22593  ? 10  LEU B N    1 
ATOM   276 C  CA   . LEU B 1 10 ? 0.07298  5.34421   -12.97564 1.000 3.44839  ? 10  LEU B CA   1 
ATOM   277 C  C    . LEU B 1 10 ? -0.27574 6.34468   -11.88456 1.000 3.69989  ? 10  LEU B C    1 
ATOM   278 O  O    . LEU B 1 10 ? -1.30104 7.00818   -11.95854 1.000 4.26331  ? 10  LEU B O    1 
ATOM   279 C  CB   . LEU B 1 10 ? -0.95612 4.21803   -12.97181 1.000 3.44450  ? 10  LEU B CB   1 
ATOM   280 C  CG   . LEU B 1 10 ? -0.98573 3.40726   -14.26851 1.000 4.42895  ? 10  LEU B CG   1 
ATOM   281 C  CD1  . LEU B 1 10 ? -1.81427 2.15359   -14.08377 1.000 4.71914  ? 10  LEU B CD1  1 
ATOM   282 C  CD2  . LEU B 1 10 ? -1.53164 4.22225   -15.41897 1.000 4.58589  ? 10  LEU B CD2  1 
ATOM   283 H  H    . LEU B 1 10 ? 1.45472  4.02179   -12.48968 1.000 3.89100  ? 10  LEU B H    1 
ATOM   284 H  HA   . LEU B 1 10 ? 0.03109  5.80614   -13.82756 1.000 4.15796  ? 10  LEU B HA   1 
ATOM   285 H  HB2  . LEU B 1 10 ? -0.74875 3.60929   -12.24563 1.000 4.15329  ? 10  LEU B HB2  1 
ATOM   286 H  HB3  . LEU B 1 10 ? -1.83731 4.60198   -12.84147 1.000 4.15329  ? 10  LEU B HB3  1 
ATOM   287 H  HG   . LEU B 1 10 ? -0.07595 3.15495   -14.49110 1.000 5.33462  ? 10  LEU B HG   1 
ATOM   288 H  HD11 . LEU B 1 10 ? -1.75463 1.61431   -14.88783 1.000 5.68285  ? 10  LEU B HD11 1 
ATOM   289 H  HD12 . LEU B 1 10 ? -1.46974 1.65623   -13.32559 1.000 5.68285  ? 10  LEU B HD12 1 
ATOM   290 H  HD13 . LEU B 1 10 ? -2.73689 2.40576   -13.92228 1.000 5.68285  ? 10  LEU B HD13 1 
ATOM   291 H  HD21 . LEU B 1 10 ? -1.60086 3.65514   -16.20287 1.000 5.52295  ? 10  LEU B HD21 1 
ATOM   292 H  HD22 . LEU B 1 10 ? -2.40775 4.56164   -15.17783 1.000 5.52295  ? 10  LEU B HD22 1 
ATOM   293 H  HD23 . LEU B 1 10 ? -0.92840 4.96066   -15.59713 1.000 5.52295  ? 10  LEU B HD23 1 
HETATM 294 N  N    . NH2 B 1 11 ? 0.59927  6.54066   -10.77432 1.000 4.54333  ? 11  NH2 B N    1 
HETATM 295 H  HN1  . NH2 B 1 11 ? -0.01990 6.76085   -10.17233 1.000 5.47187  ? 11  NH2 B HN1  1 
HETATM 296 H  HN2  . NH2 B 1 11 ? 0.92197  5.75710   -10.50115 1.000 5.47187  ? 11  NH2 B HN2  1 
HETATM 297 MN MN   . MN  C 2 .  ? -0.10406 -2.17810  -6.39291  1.000 3.29679  ? 101 MN  A MN   1 
HETATM 298 O  O    . HOH D 3 .  ? -1.37609 -7.49936  -3.93528  1.000 8.44417  ? 201 HOH A O    1 
HETATM 299 O  O    . HOH D 3 .  ? 7.49780  -5.57445  -5.38482  1.000 7.97952  ? 202 HOH A O    1 
HETATM 300 O  O    . HOH D 3 .  ? 3.34372  -4.36750  -6.12412  1.000 5.96031  ? 203 HOH A O    1 
HETATM 301 O  O    . HOH D 3 .  ? -0.02097 2.07077   -4.55827  1.000 11.54839 ? 204 HOH A O    1 
HETATM 302 O  O    . HOH D 3 .  ? 2.45059  -10.27673 -4.69621  1.000 8.19949  ? 205 HOH A O    1 
HETATM 303 O  O    . HOH D 3 .  ? 3.83181  -7.27412  -7.08899  1.000 21.14104 ? 206 HOH A O    1 
HETATM 304 O  O    . HOH D 3 .  ? 0.43203  -4.37858  -6.38322  1.000 4.76265  ? 207 HOH A O    1 
HETATM 305 O  O    . HOH D 3 .  ? -3.10638 -9.56738  -2.60940  1.000 7.42657  ? 208 HOH A O    1 
HETATM 306 O  O    . HOH D 3 .  ? 4.96838  2.60424   -3.36638  1.000 5.77852  ? 209 HOH A O    1 
HETATM 307 O  O    . HOH D 3 .  ? -0.08168 -9.29577  -5.67100  1.000 11.68867 ? 210 HOH A O    1 
HETATM 308 O  O    . HOH D 3 .  ? 1.34752  4.25993   -4.87015  1.000 10.93441 ? 211 HOH A O    1 
HETATM 309 O  O    . HOH D 3 .  ? 1.68831  -8.17193  -7.77296  1.000 24.23571 ? 212 HOH A O    1 
HETATM 310 O  O    . HOH E 3 .  ? 7.52108  1.54506   -7.46556  1.000 5.17518  ? 101 HOH B O    1 
HETATM 311 O  O    . HOH E 3 .  ? 4.76085  6.91396   -8.45414  1.000 17.83948 ? 102 HOH B O    1 
HETATM 312 O  O    . HOH E 3 .  ? -1.55351 3.51237   -8.83629  1.000 12.86928 ? 103 HOH B O    1 
HETATM 313 O  O    . HOH E 3 .  ? 3.87893  3.70563   -5.68814  1.000 6.63501  ? 104 HOH B O    1 
HETATM 314 O  O    . HOH E 3 .  ? -2.98422 5.82349   -9.87334  1.000 10.10606 ? 105 HOH B O    1 
HETATM 315 O  O    . HOH E 3 .  ? 0.25170  8.95923   -9.02096  1.000 8.21160  ? 106 HOH B O    1 
HETATM 316 O  O    . HOH E 3 .  ? 7.41487  2.39305   -4.79989  1.000 7.85412  ? 107 HOH B O    1 
HETATM 317 O  O    . HOH E 3 .  ? -1.00376 -6.19953  -7.83849  1.000 18.16676 ? 108 HOH B O    1 
HETATM 318 O  O    . HOH E 3 .  ? -0.51522 5.34653   -6.44619  1.000 17.86681 ? 109 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   . ACE A 1  ? 0.04191 0.02790 0.03692 0.00237  -0.00418 0.00935  1   ACE A C   
2   O  O   . ACE A 1  ? 0.04336 0.03293 0.03837 0.01382  -0.00340 0.00402  1   ACE A O   
7   N  N   . LEU A 2  ? 0.04843 0.03924 0.03135 -0.01963 0.00265  0.00405  2   LEU A N   
8   C  CA  . LEU A 2  ? 0.03357 0.03073 0.02617 -0.00736 0.00652  0.00150  2   LEU A CA  
9   C  C   . LEU A 2  ? 0.03332 0.01322 0.03187 0.00609  0.00150  -0.00203 2   LEU A C   
10  O  O   . LEU A 2  ? 0.04248 0.02003 0.03770 -0.00399 -0.00878 -0.00111 2   LEU A O   
11  C  CB  . LEU A 2  ? 0.03766 0.05051 0.02733 -0.01059 0.00269  -0.00008 2   LEU A CB  
12  C  CG  . LEU A 2  ? 0.05357 0.07246 0.03492 -0.01928 -0.00933 -0.00311 2   LEU A CG  
13  C  CD1 . LEU A 2  ? 0.06178 0.08493 0.04222 -0.01979 -0.00974 -0.01569 2   LEU A CD1 
14  C  CD2 . LEU A 2  ? 0.07593 0.08391 0.04422 -0.01879 -0.02320 -0.00598 2   LEU A CD2 
26  N  N   . AIB A 3  ? 0.02665 0.01882 0.04817 -0.00044 -0.00916 -0.00173 3   AIB A N   
27  C  CA  . AIB A 3  ? 0.03666 0.02141 0.04613 -0.00294 -0.01078 -0.00489 3   AIB A CA  
28  C  C   . AIB A 3  ? 0.04669 0.03589 0.03666 -0.00228 -0.01112 -0.00389 3   AIB A C   
29  O  O   . AIB A 3  ? 0.04754 0.04669 0.03942 -0.00735 -0.01360 0.00112  3   AIB A O   
30  C  CB1 . AIB A 3  ? 0.04310 0.01973 0.04420 -0.01073 -0.00560 -0.00075 3   AIB A CB1 
31  C  CB2 . AIB A 3  ? 0.03985 0.01811 0.05418 0.00592  -0.01603 -0.00333 3   AIB A CB2 
39  N  N   A GLU A 4  ? 0.04810 0.02685 0.03009 -0.01232 -0.00752 -0.00028 4   GLU A N   
40  C  CA  A GLU A 4  ? 0.04924 0.02611 0.02763 -0.00683 -0.00971 0.00281  4   GLU A CA  
41  C  C   A GLU A 4  ? 0.03937 0.03099 0.02514 -0.01105 -0.00256 0.01384  4   GLU A C   
42  O  O   A GLU A 4  ? 0.03065 0.02917 0.02616 -0.01342 -0.00291 0.01207  4   GLU A O   
43  C  CB  A GLU A 4  ? 0.06862 0.03431 0.02690 -0.01961 -0.01216 0.00536  4   GLU A CB  
44  C  CG  A GLU A 4  ? 0.06263 0.04522 0.02962 -0.02033 -0.01131 0.00620  4   GLU A CG  
45  C  CD  A GLU A 4  ? 0.06902 0.05398 0.02481 -0.01442 -0.00767 0.00470  4   GLU A CD  
46  O  OE1 A GLU A 4  ? 0.08741 0.05278 0.03643 -0.01412 -0.02088 0.01452  4   GLU A OE1 
47  O  OE2 A GLU A 4  ? 0.08193 0.07180 0.02581 -0.00810 -0.00415 -0.01325 4   GLU A OE2 
54  N  N   . AIB A 5  ? 0.05190 0.04134 0.02528 -0.01142 -0.00087 0.00770  5   AIB A N   
55  C  CA  . AIB A 5  ? 0.04130 0.04282 0.02848 0.00015  -0.00715 -0.00205 5   AIB A CA  
56  C  C   . AIB A 5  ? 0.03812 0.04003 0.02918 -0.00652 -0.00911 0.00178  5   AIB A C   
57  O  O   . AIB A 5  ? 0.04942 0.04101 0.03397 -0.01878 -0.00435 -0.00552 5   AIB A O   
58  C  CB1 . AIB A 5  ? 0.04462 0.05276 0.03093 -0.01369 -0.00612 -0.00040 5   AIB A CB1 
59  C  CB2 . AIB A 5  ? 0.03436 0.04759 0.02910 0.00461  -0.00814 -0.00833 5   AIB A CB2 
67  N  N   . LEU A 6  ? 0.04581 0.04649 0.02429 -0.02216 -0.00115 0.00397  6   LEU A N   
68  C  CA  . LEU A 6  ? 0.04578 0.04130 0.02286 -0.01007 -0.00554 0.01184  6   LEU A CA  
69  C  C   . LEU A 6  ? 0.04044 0.04374 0.02410 -0.00139 -0.00006 0.00442  6   LEU A C   
70  O  O   . LEU A 6  ? 0.04008 0.04460 0.02856 -0.00655 -0.00401 -0.00927 6   LEU A O   
71  C  CB  . LEU A 6  ? 0.04749 0.04962 0.03085 -0.02909 -0.00108 0.00170  6   LEU A CB  
72  C  CG  . LEU A 6  ? 0.05340 0.05814 0.04354 -0.02468 0.01011  -0.00063 6   LEU A CG  
73  C  CD1 . LEU A 6  ? 0.07740 0.05999 0.04676 -0.03344 0.01535  0.00370  6   LEU A CD1 
74  C  CD2 . LEU A 6  ? 0.05422 0.06682 0.05324 -0.02556 0.01410  -0.00147 6   LEU A CD2 
86  N  N   . HIS A 7  ? 0.04657 0.03644 0.02773 -0.01442 -0.00708 0.00518  7   HIS A N   
87  C  CA  . HIS A 7  ? 0.02748 0.02654 0.03176 -0.00183 -0.01119 0.00891  7   HIS A CA  
88  C  C   . HIS A 7  ? 0.02606 0.01924 0.04338 0.00126  -0.01064 0.00627  7   HIS A C   
89  O  O   . HIS A 7  ? 0.05000 0.01510 0.05097 0.00103  -0.00836 0.00315  7   HIS A O   
90  C  CB  . HIS A 7  ? 0.03995 0.03944 0.02843 -0.02126 -0.00063 0.00484  7   HIS A CB  
91  C  CG  . HIS A 7  ? 0.04432 0.04067 0.02617 -0.01389 -0.00239 0.00061  7   HIS A CG  
92  N  ND1 . HIS A 7  ? 0.07035 0.04681 0.02622 -0.01709 0.00206  -0.00507 7   HIS A ND1 
93  C  CD2 . HIS A 7  ? 0.05007 0.04178 0.02810 0.00309  -0.00996 -0.00220 7   HIS A CD2 
94  C  CE1 . HIS A 7  ? 0.06448 0.04538 0.02911 0.00590  0.00128  -0.01420 7   HIS A CE1 
95  N  NE2 . HIS A 7  ? 0.04879 0.03969 0.02459 0.00413  -0.00141 -0.00445 7   HIS A NE2 
103 N  N   . SER A 8  ? 0.02874 0.02632 0.04957 -0.00085 -0.00974 -0.00528 8   SER A N   
104 C  CA  . SER A 8  ? 0.04471 0.02881 0.04929 0.00341  -0.00171 -0.00527 8   SER A CA  
105 C  C   . SER A 8  ? 0.04718 0.02575 0.04119 -0.00237 0.00055  -0.00676 8   SER A C   
106 O  O   . SER A 8  ? 0.05046 0.02916 0.03926 -0.01278 -0.01085 -0.00574 8   SER A O   
107 C  CB  . SER A 8  ? 0.04472 0.03945 0.05703 0.00139  0.00516  -0.00129 8   SER A CB  
108 O  OG  . SER A 8  ? 0.05034 0.06375 0.06351 -0.00424 0.00678  0.00222  8   SER A OG  
114 N  N   . AIB A 9  ? 0.06211 0.02904 0.03974 -0.00733 0.00159  0.00241  9   AIB A N   
115 C  CA  . AIB A 9  ? 0.05796 0.02664 0.04121 0.00873  -0.00644 0.00051  9   AIB A CA  
116 C  C   . AIB A 9  ? 0.05018 0.01950 0.04245 0.01296  -0.00710 0.00059  9   AIB A C   
117 O  O   . AIB A 9  ? 0.07609 0.03018 0.04915 0.00655  -0.01300 0.00763  9   AIB A O   
118 C  CB1 . AIB A 9  ? 0.06914 0.02869 0.04768 0.02004  -0.00961 -0.00610 9   AIB A CB1 
119 C  CB2 . AIB A 9  ? 0.06029 0.02467 0.04559 -0.00601 -0.01646 0.00293  9   AIB A CB2 
127 N  N   . LEU A 10 ? 0.04085 0.01546 0.04613 -0.00442 -0.01145 0.00589  10  LEU A N   
128 C  CA  . LEU A 10 ? 0.03891 0.03459 0.05599 -0.00626 -0.01264 -0.00085 10  LEU A CA  
129 C  C   . LEU A 10 ? 0.05155 0.05222 0.06941 -0.02505 -0.00521 -0.01789 10  LEU A C   
130 O  O   . LEU A 10 ? 0.05659 0.05614 0.08414 -0.01966 0.00347  -0.02554 10  LEU A O   
131 C  CB  . LEU A 10 ? 0.03015 0.05146 0.05591 0.00129  -0.00654 0.00058  10  LEU A CB  
132 C  CG  . LEU A 10 ? 0.04275 0.07207 0.05970 -0.00953 -0.00324 -0.00514 10  LEU A CG  
133 C  CD1 . LEU A 10 ? 0.05027 0.07480 0.07218 0.00510  -0.01801 -0.01366 10  LEU A CD1 
134 C  CD2 . LEU A 10 ? 0.07275 0.09134 0.06016 -0.03167 0.00075  -0.01045 10  LEU A CD2 
146 N  N   . NH2 A 11 ? 0.07144 0.08409 0.07651 -0.03039 -0.00337 -0.03445 11  NH2 A N   
149 C  C   . ACE B 1  ? 0.03675 0.03011 0.03268 0.00613  -0.00385 0.00854  1   ACE B C   
150 O  O   . ACE B 1  ? 0.05777 0.03958 0.03626 0.02248  -0.01148 0.00133  1   ACE B O   
155 N  N   . LEU B 2  ? 0.03460 0.03655 0.02824 0.00150  -0.00739 0.00869  2   LEU B N   
156 C  CA  . LEU B 2  ? 0.03936 0.03342 0.03249 -0.00413 -0.00578 0.00401  2   LEU B CA  
157 C  C   . LEU B 2  ? 0.03743 0.02494 0.03532 0.00289  -0.00290 0.00089  2   LEU B C   
158 O  O   . LEU B 2  ? 0.03765 0.03284 0.03647 -0.00504 0.00090  -0.00295 2   LEU B O   
159 C  CB  . LEU B 2  ? 0.03511 0.03004 0.03350 0.00138  -0.00407 0.00427  2   LEU B CB  
160 C  CG  . LEU B 2  ? 0.04517 0.04333 0.03962 0.00109  -0.01711 -0.00220 2   LEU B CG  
161 C  CD1 . LEU B 2  ? 0.06525 0.05445 0.04763 -0.00350 -0.02309 -0.00108 2   LEU B CD1 
162 C  CD2 . LEU B 2  ? 0.03771 0.04071 0.03601 0.00074  -0.02037 -0.00400 2   LEU B CD2 
174 N  N   . AIB B 3  ? 0.03879 0.01851 0.04165 0.00194  0.00095  -0.00040 3   AIB B N   
175 C  CA  . AIB B 3  ? 0.05120 0.03831 0.04573 -0.00003 0.00092  -0.00157 3   AIB B CA  
176 C  C   . AIB B 3  ? 0.04047 0.04467 0.03747 0.00652  0.00231  -0.00603 3   AIB B C   
177 O  O   . AIB B 3  ? 0.04832 0.04628 0.04620 0.01518  -0.00421 -0.01368 3   AIB B O   
178 C  CB1 . AIB B 3  ? 0.03306 0.04545 0.05326 -0.00626 0.00495  -0.00607 3   AIB B CB1 
179 C  CB2 . AIB B 3  ? 0.06376 0.03101 0.05068 0.01043  -0.00176 0.00033  3   AIB B CB2 
187 N  N   . GLU B 4  ? 0.04488 0.03213 0.03115 0.00867  -0.00853 -0.00093 4   GLU B N   
188 C  CA  . GLU B 4  ? 0.04378 0.03757 0.03343 0.00250  -0.00902 -0.00360 4   GLU B CA  
189 C  C   . GLU B 4  ? 0.04648 0.02805 0.02788 -0.00035 -0.00566 0.00014  4   GLU B C   
190 O  O   . GLU B 4  ? 0.06017 0.03345 0.02988 -0.00140 0.00501  0.00592  4   GLU B O   
191 C  CB  . GLU B 4  ? 0.04467 0.05439 0.04515 -0.00489 -0.00317 -0.00023 4   GLU B CB  
192 C  CG  . GLU B 4  ? 0.04492 0.05936 0.05856 0.00649  -0.00769 -0.00664 4   GLU B CG  
193 C  CD  . GLU B 4  ? 0.05309 0.04771 0.06018 0.01886  -0.01097 0.00076  4   GLU B CD  
194 O  OE1 . GLU B 4  ? 0.05559 0.05030 0.05635 0.00676  -0.00332 0.00632  4   GLU B OE1 
195 O  OE2 . GLU B 4  ? 0.06600 0.04815 0.05423 0.01096  -0.01662 0.01900  4   GLU B OE2 
202 N  N   . AIB B 5  ? 0.04501 0.02238 0.02166 -0.01632 -0.00476 0.00376  5   AIB B N   
203 C  CA  . AIB B 5  ? 0.04367 0.03886 0.02960 -0.00140 -0.01035 -0.00525 5   AIB B CA  
204 C  C   . AIB B 5  ? 0.03552 0.04354 0.03253 -0.00193 -0.00412 -0.01097 5   AIB B C   
205 O  O   . AIB B 5  ? 0.05068 0.04590 0.03065 -0.00946 0.00191  -0.00686 5   AIB B O   
206 C  CB1 . AIB B 5  ? 0.04703 0.04479 0.03671 0.00621  -0.01517 -0.01195 5   AIB B CB1 
207 C  CB2 . AIB B 5  ? 0.03367 0.03531 0.02708 0.01733  -0.01306 -0.00791 5   AIB B CB2 
215 N  N   . LEU B 6  ? 0.02510 0.03626 0.03314 0.00938  0.00112  -0.00851 6   LEU B N   
216 C  CA  . LEU B 6  ? 0.02280 0.04549 0.04134 -0.00960 -0.00274 -0.00657 6   LEU B CA  
217 C  C   . LEU B 6  ? 0.01620 0.04758 0.04390 0.00821  0.00007  -0.00906 6   LEU B C   
218 O  O   . LEU B 6  ? 0.03034 0.03946 0.04858 0.01639  -0.00861 -0.01709 6   LEU B O   
219 C  CB  . LEU B 6  ? 0.03036 0.05828 0.04644 -0.01266 -0.00665 -0.00239 6   LEU B CB  
220 C  CG  . LEU B 6  ? 0.04355 0.06875 0.04925 0.00683  -0.01916 -0.00854 6   LEU B CG  
221 C  CD1 . LEU B 6  ? 0.06028 0.07883 0.04767 0.01238  -0.02274 -0.00145 6   LEU B CD1 
222 C  CD2 . LEU B 6  ? 0.05462 0.08193 0.05771 0.00447  -0.02134 -0.01724 6   LEU B CD2 
234 N  N   . HIS B 7  ? 0.02553 0.03637 0.04492 0.00470  -0.00302 0.00309  7   HIS B N   
235 C  CA  . HIS B 7  ? 0.03575 0.03081 0.04646 0.00640  0.00245  0.00888  7   HIS B CA  
236 C  C   . HIS B 7  ? 0.02840 0.03249 0.04784 0.01741  -0.00414 0.00177  7   HIS B C   
237 O  O   . HIS B 7  ? 0.03226 0.04362 0.06142 0.02163  -0.00199 0.00190  7   HIS B O   
238 C  CB  . HIS B 7  ? 0.03679 0.02252 0.04159 0.00708  -0.00002 0.00625  7   HIS B CB  
239 C  CG  . HIS B 7  ? 0.04317 0.02646 0.03501 0.01371  -0.00572 0.00497  7   HIS B CG  
240 N  ND1 . HIS B 7  ? 0.06974 0.04838 0.03997 -0.01451 0.00002  0.01047  7   HIS B ND1 
241 C  CD2 . HIS B 7  ? 0.05422 0.02863 0.02477 0.00191  0.00087  0.00084  7   HIS B CD2 
242 C  CE1 . HIS B 7  ? 0.05876 0.03880 0.02953 -0.00943 0.00146  0.00735  7   HIS B CE1 
243 N  NE2 . HIS B 7  ? 0.05046 0.02787 0.02274 0.00401  0.00120  0.00630  7   HIS B NE2 
251 N  N   . SER B 8  ? 0.03157 0.02992 0.04490 0.01732  -0.00547 0.00322  8   SER B N   
252 C  CA  . SER B 8  ? 0.04467 0.03945 0.03889 -0.00294 -0.00307 -0.00493 8   SER B CA  
253 C  C   . SER B 8  ? 0.03505 0.02383 0.03661 0.01513  -0.00025 -0.00731 8   SER B C   
254 O  O   . SER B 8  ? 0.04791 0.02759 0.04095 0.00107  -0.00787 -0.01068 8   SER B O   
255 C  CB  . SER B 8  ? 0.05762 0.04590 0.03705 -0.00286 -0.00378 -0.00032 8   SER B CB  
256 O  OG  . SER B 8  ? 0.06514 0.05180 0.03542 -0.00625 -0.00381 0.00336  8   SER B OG  
262 N  N   . AIB B 9  ? 0.03970 0.02988 0.03738 0.00796  -0.00100 -0.00211 9   AIB B N   
263 C  CA  . AIB B 9  ? 0.04010 0.03838 0.04292 0.00010  -0.00409 -0.00200 9   AIB B CA  
264 C  C   . AIB B 9  ? 0.04946 0.03096 0.04400 -0.01384 -0.00296 0.00029  9   AIB B C   
265 O  O   . AIB B 9  ? 0.04679 0.02347 0.04579 -0.00154 0.00836  0.00830  9   AIB B O   
266 C  CB1 . AIB B 9  ? 0.01526 0.05201 0.04968 -0.00619 -0.00105 -0.00499 9   AIB B CB1 
267 C  CB2 . AIB B 9  ? 0.04438 0.04162 0.04499 -0.00634 -0.00321 -0.00335 9   AIB B CB2 
275 N  N   . LEU B 10 ? 0.03841 0.03873 0.04543 -0.01377 -0.00143 -0.00065 10  LEU B N   
276 C  CA  . LEU B 10 ? 0.03278 0.04843 0.04981 -0.01288 -0.00395 0.00030  10  LEU B CA  
277 C  C   . LEU B 10 ? 0.03422 0.05005 0.05630 0.00945  0.00343  0.00483  10  LEU B C   
278 O  O   . LEU B 10 ? 0.04390 0.05364 0.06445 -0.00004 -0.00267 0.01060  10  LEU B O   
279 C  CB  . LEU B 10 ? 0.04240 0.04069 0.04778 0.00126  -0.00644 0.01082  10  LEU B CB  
280 C  CG  . LEU B 10 ? 0.05625 0.06285 0.04918 -0.00306 -0.00174 0.01052  10  LEU B CG  
281 C  CD1 . LEU B 10 ? 0.06437 0.06168 0.05326 0.00320  -0.00067 0.00141  10  LEU B CD1 
282 C  CD2 . LEU B 10 ? 0.05111 0.07192 0.05121 0.00882  -0.00154 0.00747  10  LEU B CD2 
294 N  N   . NH2 B 11 ? 0.05935 0.05364 0.05963 0.01939  -0.00141 0.00454  11  NH2 B N   
297 MN MN  . MN  C .  ? 0.05386 0.05159 0.01981 0.00131  -0.00864 -0.00494 101 MN  A MN  
298 O  O   . HOH D .  ? 0.10018 0.11629 0.10438 -0.04679 -0.03220 0.04452  201 HOH A O   
299 O  O   . HOH D .  ? 0.08799 0.09969 0.11550 -0.01816 0.03016  0.01731  202 HOH A O   
300 O  O   . HOH D .  ? 0.07683 0.06795 0.08168 0.02720  -0.00023 0.00285  203 HOH A O   
301 O  O   . HOH D .  ? 0.15886 0.15900 0.12092 0.06115  -0.04862 -0.07027 204 HOH A O   
302 O  O   . HOH D .  ? 0.13468 0.11401 0.06285 -0.03633 0.02059  -0.03031 205 HOH A O   
303 O  O   . HOH D .  ? 0.25713 0.35467 0.19146 -0.16854 0.07044  -0.08856 206 HOH A O   
304 O  O   . HOH D .  ? 0.10861 0.04219 0.03016 0.01032  -0.00475 -0.00345 207 HOH A O   
305 O  O   . HOH D .  ? 0.06423 0.05414 0.16381 0.01200  -0.02997 0.00141  208 HOH A O   
306 O  O   . HOH D .  ? 0.10674 0.05305 0.05977 -0.00574 -0.01715 -0.00698 209 HOH A O   
307 O  O   . HOH D .  ? 0.26028 0.11177 0.07206 -0.03513 0.02541  0.00120  210 HOH A O   
308 O  O   . HOH D .  ? 0.13123 0.19124 0.09299 -0.04712 -0.01742 0.01926  211 HOH A O   
309 O  O   . HOH D .  ? 0.28859 0.30656 0.32570 -0.10863 -0.05586 0.10628  212 HOH A O   
310 O  O   . HOH E .  ? 0.07970 0.08107 0.03586 0.01536  -0.01059 -0.00487 101 HOH B O   
311 O  O   . HOH E .  ? 0.32972 0.13022 0.21787 -0.07506 -0.10358 0.04218  102 HOH B O   
312 O  O   . HOH E .  ? 0.16511 0.13511 0.18876 0.04841  0.08686  0.07584  103 HOH B O   
313 O  O   . HOH E .  ? 0.10810 0.09366 0.05034 -0.01112 -0.00018 0.00753  104 HOH B O   
314 O  O   . HOH E .  ? 0.13270 0.07220 0.17909 -0.00823 0.02466  0.04295  105 HOH B O   
315 O  O   . HOH E .  ? 0.12638 0.08219 0.10343 0.03705  -0.01132 -0.01977 106 HOH B O   
316 O  O   . HOH E .  ? 0.15524 0.09443 0.04875 0.02709  -0.00201 -0.01798 107 HOH B O   
317 O  O   . HOH E .  ? 0.43486 0.13916 0.11624 -0.03586 -0.04085 0.00500  108 HOH B O   
318 O  O   . HOH E .  ? 0.21413 0.26220 0.20253 0.11215  -0.02365 0.02607  109 HOH B O   
# 
