data_9MFI
# 
_entry.id   9MFI 
# 
_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   9MFI         pdb_00009mfi 10.2210/pdb9mfi/pdb 
WWPDB D_1000289710 ?            ?                   
# 
_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                        9MFI 
_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 'Cu-MAHF-9 A8S'   991.187 2  ? ? ? ? 
2 non-polymer syn 'COPPER (II) ION' 63.546  1  ? ? ? ? 
3 water       nat water             18.015  17 ? ? ? ? 
# 
_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 'COPPER (II) ION' CU  
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 
CU  non-polymer         . 'COPPER (II) ION'            ? 'Cu 2'           63.546  
GLU 'L-peptide linking' y 'GLUTAMIC ACID'              ? 'C5 H9 N O4'     147.129 
HIS 'L-peptide linking' y HISTIDINE                    ? 'C6 H10 N3 O2 1' 156.162 
HOH non-polymer         . WATER                        ? 'H2 O'           18.015  
LEU 'L-peptide linking' y LEUCINE                      ? 'C6 H13 N O2'    131.173 
NH2 non-polymer         . 'AMINO GROUP'                ? 'H2 N'           16.023  
SER 'L-peptide linking' y SERINE                       ? 'C3 H7 N O3'     105.093 
# 
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 CU  1  101 1  CU  CU  B . 
D 3 HOH 1  101 4  HOH HOH A . 
D 3 HOH 2  102 10 HOH HOH A . 
D 3 HOH 3  103 5  HOH HOH A . 
D 3 HOH 4  104 7  HOH HOH A . 
D 3 HOH 5  105 11 HOH HOH A . 
D 3 HOH 6  106 13 HOH HOH A . 
E 3 HOH 1  201 9  HOH HOH B . 
E 3 HOH 2  202 3  HOH HOH B . 
E 3 HOH 3  203 15 HOH HOH B . 
E 3 HOH 4  204 16 HOH HOH B . 
E 3 HOH 5  205 1  HOH HOH B . 
E 3 HOH 6  206 2  HOH HOH B . 
E 3 HOH 7  207 17 HOH HOH B . 
E 3 HOH 8  208 14 HOH HOH B . 
E 3 HOH 9  209 8  HOH HOH B . 
E 3 HOH 10 210 12 HOH HOH B . 
E 3 HOH 11 211 6  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                  80.280 
_cell.angle_alpha_esd              ? 
_cell.angle_beta                   87.880 
_cell.angle_beta_esd               ? 
_cell.angle_gamma                  71.660 
_cell.angle_gamma_esd              ? 
_cell.entry_id                     9MFI 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     10.395 
_cell.length_a_esd                 ? 
_cell.length_b                     16.286 
_cell.length_b_esd                 ? 
_cell.length_c                     20.196 
_cell.length_c_esd                 ? 
_cell.volume                       3198.310 
_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                         9MFI 
_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                   9MFI 
_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             1.59 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          22.46 
_exptl_crystal.description                  ? 
_exptl_crystal.F_000                        ? 
_exptl_crystal.id                           1 
_exptl_crystal.preparation                  ? 
_exptl_crystal.size_max                     ? 
_exptl_crystal.size_mid                     ? 
_exptl_crystal.size_min                     ? 
_exptl_crystal.size_rad                     ? 
_exptl_crystal.colour_lustre                ? 
_exptl_crystal.colour_modifier              ? 
_exptl_crystal.colour_primary               ? 
_exptl_crystal.density_meas                 ? 
_exptl_crystal.density_meas_esd             ? 
_exptl_crystal.density_meas_gt              ? 
_exptl_crystal.density_meas_lt              ? 
_exptl_crystal.density_meas_temp            ? 
_exptl_crystal.density_meas_temp_esd        ? 
_exptl_crystal.density_meas_temp_gt         ? 
_exptl_crystal.density_meas_temp_lt         ? 
_exptl_crystal.pdbx_crystal_image_url       ? 
_exptl_crystal.pdbx_crystal_image_format    ? 
_exptl_crystal.pdbx_mosaicity               ? 
_exptl_crystal.pdbx_mosaicity_esd           ? 
_exptl_crystal.pdbx_mosaic_method           ? 
_exptl_crystal.pdbx_mosaic_block_size       ? 
_exptl_crystal.pdbx_mosaic_block_size_esd   ? 
# 
_exptl_crystal_grow.apparatus       ? 
_exptl_crystal_grow.atmosphere      ? 
_exptl_crystal_grow.crystal_id      1 
_exptl_crystal_grow.details         ? 
_exptl_crystal_grow.method          'SLOW COOLING' 
_exptl_crystal_grow.method_ref      ? 
_exptl_crystal_grow.pH              ? 
_exptl_crystal_grow.pressure        ? 
_exptl_crystal_grow.pressure_esd    ? 
_exptl_crystal_grow.seeding         ? 
_exptl_crystal_grow.seeding_ref     ? 
_exptl_crystal_grow.temp_details    ? 
_exptl_crystal_grow.temp_esd        ? 
_exptl_crystal_grow.time            ? 
_exptl_crystal_grow.pdbx_details    'water, acetonitrile, copper acetate, methanol' 
_exptl_crystal_grow.pdbx_pH_range   ? 
_exptl_crystal_grow.temp            298 
# 
_diffrn.ambient_environment              ? 
_diffrn.ambient_temp                     100 
_diffrn.ambient_temp_details             ? 
_diffrn.ambient_temp_esd                 ? 
_diffrn.crystal_id                       1 
_diffrn.crystal_support                  ? 
_diffrn.crystal_treatment                ? 
_diffrn.details                          ? 
_diffrn.id                               1 
_diffrn.ambient_pressure                 ? 
_diffrn.ambient_pressure_esd             ? 
_diffrn.ambient_pressure_gt              ? 
_diffrn.ambient_pressure_lt              ? 
_diffrn.ambient_temp_gt                  ? 
_diffrn.ambient_temp_lt                  ? 
_diffrn.pdbx_serial_crystal_experiment   N 
# 
_diffrn_detector.details                      ? 
_diffrn_detector.detector                     PIXEL 
_diffrn_detector.diffrn_id                    1 
_diffrn_detector.type                         'DECTRIS EIGER X 16M' 
_diffrn_detector.area_resol_mean              ? 
_diffrn_detector.dtime                        ? 
_diffrn_detector.pdbx_frames_total            ? 
_diffrn_detector.pdbx_collection_time_total   ? 
_diffrn_detector.pdbx_collection_date         2024-10-20 
_diffrn_detector.pdbx_frequency               ? 
_diffrn_detector.id                           ? 
_diffrn_detector.number_of_axes               ? 
# 
_diffrn_radiation.collimation                      ? 
_diffrn_radiation.diffrn_id                        1 
_diffrn_radiation.filter_edge                      ? 
_diffrn_radiation.inhomogeneity                    ? 
_diffrn_radiation.monochromator                    ? 
_diffrn_radiation.polarisn_norm                    ? 
_diffrn_radiation.polarisn_ratio                   ? 
_diffrn_radiation.probe                            ? 
_diffrn_radiation.type                             ? 
_diffrn_radiation.xray_symbol                      ? 
_diffrn_radiation.wavelength_id                    1 
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l   M 
_diffrn_radiation.pdbx_wavelength_list             ? 
_diffrn_radiation.pdbx_wavelength                  ? 
_diffrn_radiation.pdbx_diffrn_protocol             'SINGLE WAVELENGTH' 
_diffrn_radiation.pdbx_analyzer                    ? 
_diffrn_radiation.pdbx_scattering_type             x-ray 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.688797 
_diffrn_radiation_wavelength.wt           1.0 
# 
_diffrn_source.current                     ? 
_diffrn_source.details                     ? 
_diffrn_source.diffrn_id                   1 
_diffrn_source.power                       ? 
_diffrn_source.size                        ? 
_diffrn_source.source                      SYNCHROTRON 
_diffrn_source.target                      ? 
_diffrn_source.type                        'MAX IV BEAMLINE BioMAX' 
_diffrn_source.voltage                     ? 
_diffrn_source.take-off_angle              ? 
_diffrn_source.pdbx_wavelength_list        0.688797 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   BioMAX 
_diffrn_source.pdbx_synchrotron_site       'MAX IV' 
# 
_reflns.B_iso_Wilson_estimate                          3.44 
_reflns.entry_id                                       9MFI 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              0.89 
_reflns.d_resolution_low                               15.25 
_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                                     21942 
_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                           86.39 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                2.0 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          7.12 
_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                                   0.994 
_reflns.pdbx_CC_star                                   ? 
_reflns.pdbx_R_split                                   ? 
_reflns.pdbx_Rmerge_I_obs                              ? 
_reflns.pdbx_Rmerge_I_all                              ? 
_reflns.pdbx_Rsym_value                                ? 
_reflns.pdbx_CC_split_method                           ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_1                 ? 
_reflns.pdbx_aniso_diffraction_limit_2                 ? 
_reflns.pdbx_aniso_diffraction_limit_3                 ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_1               ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_2               ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_3               ? 
_reflns.pdbx_orthogonalization_convention              ? 
_reflns.pdbx_percent_possible_ellipsoidal              ? 
_reflns.pdbx_percent_possible_spherical                ? 
_reflns.pdbx_percent_possible_ellipsoidal_anomalous    ? 
_reflns.pdbx_percent_possible_spherical_anomalous      ? 
_reflns.pdbx_redundancy_anomalous                      ? 
_reflns.pdbx_CC_half_anomalous                         ? 
_reflns.pdbx_absDiff_over_sigma_anomalous              ? 
_reflns.pdbx_percent_possible_anomalous                ? 
_reflns.pdbx_observed_signal_threshold                 ? 
_reflns.pdbx_signal_type                               ? 
_reflns.pdbx_signal_details                            ? 
_reflns.pdbx_signal_software_id                        ? 
# 
_reflns_shell.d_res_high                                    0.89 
_reflns_shell.d_res_low                                     0.9 
_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                             12 
_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                                  0.533 
_reflns_shell.pdbx_CC_star                                  ? 
_reflns_shell.pdbx_R_split                                  ? 
_reflns_shell.percent_possible_all                          ? 
_reflns_shell.Rmerge_I_all                                  ? 
_reflns_shell.Rmerge_I_obs                                  ? 
_reflns_shell.pdbx_Rsym_value                               ? 
_reflns_shell.pdbx_percent_possible_ellipsoidal             ? 
_reflns_shell.pdbx_percent_possible_spherical               ? 
_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous   ? 
_reflns_shell.pdbx_percent_possible_spherical_anomalous     ? 
_reflns_shell.pdbx_redundancy_anomalous                     ? 
_reflns_shell.pdbx_CC_half_anomalous                        ? 
_reflns_shell.pdbx_absDiff_over_sigma_anomalous             ? 
_reflns_shell.pdbx_percent_possible_anomalous               ? 
# 
_refine.aniso_B[1][1]                            ? 
_refine.aniso_B[1][2]                            ? 
_refine.aniso_B[1][3]                            ? 
_refine.aniso_B[2][2]                            ? 
_refine.aniso_B[2][3]                            ? 
_refine.aniso_B[3][3]                            ? 
_refine.B_iso_max                                ? 
_refine.B_iso_mean                               4.59 
_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                                 9MFI 
_refine.pdbx_refine_id                           'X-RAY DIFFRACTION' 
_refine.ls_abs_structure_details                 ? 
_refine.ls_abs_structure_Flack                   ? 
_refine.ls_abs_structure_Flack_esd               ? 
_refine.ls_abs_structure_Rogers                  ? 
_refine.ls_abs_structure_Rogers_esd              ? 
_refine.ls_d_res_high                            0.89 
_refine.ls_d_res_low                             9.95 
_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                     16443 
_refine.ls_number_reflns_R_free                  1671 
_refine.ls_number_reflns_R_work                  14772 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    86.41 
_refine.ls_percent_reflns_R_free                 10.16 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.0810 
_refine.ls_R_factor_R_free                       0.0813 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.0810 
_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                          2.06 
_refine.pdbx_ls_sigma_Fsqd                       ? 
_refine.pdbx_data_cutoff_high_absF               ? 
_refine.pdbx_data_cutoff_high_rms_absF           ? 
_refine.pdbx_data_cutoff_low_absF                ? 
_refine.pdbx_isotropic_thermal_model             ? 
_refine.pdbx_ls_cross_valid_method               'FREE R-VALUE' 
_refine.pdbx_method_to_determine_struct          'MOLECULAR REPLACEMENT' 
_refine.pdbx_starting_model                      ? 
_refine.pdbx_stereochemistry_target_values       'GeoStd + Monomer Library + CDL v1.2' 
_refine.pdbx_R_Free_selection_details            ? 
_refine.pdbx_stereochem_target_val_spec_case     ? 
_refine.pdbx_overall_ESU_R                       ? 
_refine.pdbx_overall_ESU_R_Free                  ? 
_refine.pdbx_solvent_vdw_probe_radii             1.1000 
_refine.pdbx_solvent_ion_probe_radii             ? 
_refine.pdbx_solvent_shrinkage_radii             0.9000 
_refine.pdbx_real_space_R                        ? 
_refine.pdbx_density_correlation                 ? 
_refine.pdbx_pd_number_of_powder_patterns        ? 
_refine.pdbx_pd_number_of_points                 ? 
_refine.pdbx_pd_meas_number_of_points            ? 
_refine.pdbx_pd_proc_ls_prof_R_factor            ? 
_refine.pdbx_pd_proc_ls_prof_wR_factor           ? 
_refine.pdbx_pd_Marquardt_correlation_coeff      ? 
_refine.pdbx_pd_Fsqrd_R_factor                   ? 
_refine.pdbx_pd_ls_matrix_band_width             ? 
_refine.pdbx_overall_phase_error                 6.9254 
_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                            0.0339 
_refine.overall_SU_R_Cruickshank_DPI             ? 
_refine.overall_SU_R_free                        ? 
_refine.overall_FOM_free_R_set                   ? 
_refine.overall_FOM_work_R_set                   ? 
_refine.pdbx_average_fsc_overall                 ? 
_refine.pdbx_average_fsc_work                    ? 
_refine.pdbx_average_fsc_free                    ? 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.details                          ? 
_refine_hist.d_res_high                       0.89 
_refine_hist.d_res_low                        9.95 
_refine_hist.number_atoms_solvent             17 
_refine_hist.number_atoms_total               160 
_refine_hist.number_reflns_all                ? 
_refine_hist.number_reflns_obs                ? 
_refine_hist.number_reflns_R_free             ? 
_refine_hist.number_reflns_R_work             ? 
_refine_hist.R_factor_all                     ? 
_refine_hist.R_factor_obs                     ? 
_refine_hist.R_factor_R_free                  ? 
_refine_hist.R_factor_R_work                  ? 
_refine_hist.pdbx_number_residues_total       ? 
_refine_hist.pdbx_B_iso_mean_ligand           ? 
_refine_hist.pdbx_B_iso_mean_solvent          ? 
_refine_hist.pdbx_number_atoms_protein        134 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         9 
_refine_hist.pdbx_number_atoms_lipid          ? 
_refine_hist.pdbx_number_atoms_carb           ? 
_refine_hist.pdbx_pseudo_atom_details         ? 
# 
loop_
_refine_ls_restr.pdbx_refine_id 
_refine_ls_restr.criterion 
_refine_ls_restr.dev_ideal 
_refine_ls_restr.dev_ideal_target 
_refine_ls_restr.number 
_refine_ls_restr.rejects 
_refine_ls_restr.type 
_refine_ls_restr.weight 
_refine_ls_restr.pdbx_restraint_function 
'X-RAY DIFFRACTION' ? 0.0058  ? 146 ? f_bond_d           ? ? 
'X-RAY DIFFRACTION' ? 1.9261  ? 203 ? f_angle_d          ? ? 
'X-RAY DIFFRACTION' ? 0.0469  ? 20  ? f_chiral_restr     ? ? 
'X-RAY DIFFRACTION' ? 0.0028  ? 21  ? f_plane_restr      ? ? 
'X-RAY DIFFRACTION' ? 20.5605 ? 49  ? f_dihedral_angle_d ? ? 
# 
loop_
_refine_ls_shell.pdbx_refine_id 
_refine_ls_shell.d_res_high 
_refine_ls_shell.d_res_low 
_refine_ls_shell.number_reflns_all 
_refine_ls_shell.number_reflns_obs 
_refine_ls_shell.number_reflns_R_free 
_refine_ls_shell.number_reflns_R_work 
_refine_ls_shell.percent_reflns_obs 
_refine_ls_shell.percent_reflns_R_free 
_refine_ls_shell.R_factor_all 
_refine_ls_shell.R_factor_obs 
_refine_ls_shell.R_factor_R_free_error 
_refine_ls_shell.R_factor_R_work 
_refine_ls_shell.redundancy_reflns_all 
_refine_ls_shell.redundancy_reflns_obs 
_refine_ls_shell.wR_factor_all 
_refine_ls_shell.wR_factor_obs 
_refine_ls_shell.wR_factor_R_free 
_refine_ls_shell.wR_factor_R_work 
_refine_ls_shell.pdbx_R_complete 
_refine_ls_shell.pdbx_total_number_of_bins_used 
_refine_ls_shell.pdbx_phase_error 
_refine_ls_shell.pdbx_fsc_work 
_refine_ls_shell.pdbx_fsc_free 
_refine_ls_shell.R_factor_R_free 
'X-RAY DIFFRACTION' 0.89 0.92 . . 155 1225 84.87 . . . . 0.1482 . . . . . . . . . . . 0.1396 
'X-RAY DIFFRACTION' 0.92 0.95 . . 132 1246 86.67 . . . . 0.1325 . . . . . . . . . . . 0.1212 
'X-RAY DIFFRACTION' 0.95 0.98 . . 135 1205 86.68 . . . . 0.1231 . . . . . . . . . . . 0.1343 
'X-RAY DIFFRACTION' 0.98 1.02 . . 136 1261 86.56 . . . . 0.1055 . . . . . . . . . . . 0.0922 
'X-RAY DIFFRACTION' 1.02 1.06 . . 140 1219 87.12 . . . . 0.0984 . . . . . . . . . . . 0.0877 
'X-RAY DIFFRACTION' 1.07 1.12 . . 148 1253 89.69 . . . . 0.0871 . . . . . . . . . . . 0.0866 
'X-RAY DIFFRACTION' 1.12 1.19 . . 140 1238 86.45 . . . . 0.0789 . . . . . . . . . . . 0.0730 
'X-RAY DIFFRACTION' 1.19 1.28 . . 135 1231 85.48 . . . . 0.0767 . . . . . . . . . . . 0.0838 
'X-RAY DIFFRACTION' 1.28 1.41 . . 145 1225 86.71 . . . . 0.0719 . . . . . . . . . . . 0.0794 
'X-RAY DIFFRACTION' 1.41 1.62 . . 147 1218 86.61 . . . . 0.0684 . . . . . . . . . . . 0.0631 
'X-RAY DIFFRACTION' 1.62 2.03 . . 137 1258 86.86 . . . . 0.0649 . . . . . . . . . . . 0.0766 
'X-RAY DIFFRACTION' 2.03 9.95 . . 121 1193 83.69 . . . . 0.0629 . . . . . . . . . . . 0.0612 
# 
_struct.entry_id                     9MFI 
_struct.title                        'Cu-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        9MFI 
_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                    9MFI 
_struct_ref.pdbx_db_accession          9MFI 
_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 9MFI A 1 ? 11 ? 9MFI 1 ? 11 ? 1 11 
2 1 9MFI B 1 ? 11 ? 9MFI 1 ? 11 ? 1 11 
# 
loop_
_pdbx_struct_assembly.id 
_pdbx_struct_assembly.details 
_pdbx_struct_assembly.method_details 
_pdbx_struct_assembly.oligomeric_details 
_pdbx_struct_assembly.oligomeric_count 
1 author_defined_assembly ? monomeric 1 
2 author_defined_assembly ? monomeric 1 
# 
loop_
_pdbx_struct_assembly_gen.assembly_id 
_pdbx_struct_assembly_gen.oper_expression 
_pdbx_struct_assembly_gen.asym_id_list 
1 1 A,D   
2 1 B,C,E 
# 
_pdbx_struct_assembly_auth_evidence.id                     1 
_pdbx_struct_assembly_auth_evidence.assembly_id            1 
_pdbx_struct_assembly_auth_evidence.experimental_support   none 
_pdbx_struct_assembly_auth_evidence.details                ? 
# 
_pdbx_struct_oper_list.id                   1 
_pdbx_struct_oper_list.type                 'identity operation' 
_pdbx_struct_oper_list.name                 1_555 
_pdbx_struct_oper_list.symmetry_operation   x,y,z 
_pdbx_struct_oper_list.matrix[1][1]         1.0000000000 
_pdbx_struct_oper_list.matrix[1][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[1][3]         0.0000000000 
_pdbx_struct_oper_list.vector[1]            0.0000000000 
_pdbx_struct_oper_list.matrix[2][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[2][2]         1.0000000000 
_pdbx_struct_oper_list.matrix[2][3]         0.0000000000 
_pdbx_struct_oper_list.vector[2]            0.0000000000 
_pdbx_struct_oper_list.matrix[3][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][3]         1.0000000000 
_pdbx_struct_oper_list.vector[3]            0.0000000000 
# 
loop_
_struct_conf.conf_type_id 
_struct_conf.id 
_struct_conf.pdbx_PDB_helix_id 
_struct_conf.beg_label_comp_id 
_struct_conf.beg_label_asym_id 
_struct_conf.beg_label_seq_id 
_struct_conf.pdbx_beg_PDB_ins_code 
_struct_conf.end_label_comp_id 
_struct_conf.end_label_asym_id 
_struct_conf.end_label_seq_id 
_struct_conf.pdbx_end_PDB_ins_code 
_struct_conf.beg_auth_comp_id 
_struct_conf.beg_auth_asym_id 
_struct_conf.beg_auth_seq_id 
_struct_conf.end_auth_comp_id 
_struct_conf.end_auth_asym_id 
_struct_conf.end_auth_seq_id 
_struct_conf.pdbx_PDB_helix_class 
_struct_conf.details 
_struct_conf.pdbx_PDB_helix_length 
HELX_P HELX_P1 AA1 LEU A 2 ? LEU A 10 ? LEU A 2 LEU A 10 1 ? 9 
HELX_P HELX_P2 AA2 LEU B 2 ? LEU B 10 ? LEU B 2 LEU B 10 1 ? 9 
# 
_struct_conf_type.id          HELX_P 
_struct_conf_type.criteria    ? 
_struct_conf_type.reference   ? 
# 
loop_
_struct_conn.id 
_struct_conn.conn_type_id 
_struct_conn.pdbx_leaving_atom_flag 
_struct_conn.pdbx_PDB_id 
_struct_conn.ptnr1_label_asym_id 
_struct_conn.ptnr1_label_comp_id 
_struct_conn.ptnr1_label_seq_id 
_struct_conn.ptnr1_label_atom_id 
_struct_conn.pdbx_ptnr1_label_alt_id 
_struct_conn.pdbx_ptnr1_PDB_ins_code 
_struct_conn.pdbx_ptnr1_standard_comp_id 
_struct_conn.ptnr1_symmetry 
_struct_conn.ptnr2_label_asym_id 
_struct_conn.ptnr2_label_comp_id 
_struct_conn.ptnr2_label_seq_id 
_struct_conn.ptnr2_label_atom_id 
_struct_conn.pdbx_ptnr2_label_alt_id 
_struct_conn.pdbx_ptnr2_PDB_ins_code 
_struct_conn.ptnr1_auth_asym_id 
_struct_conn.ptnr1_auth_comp_id 
_struct_conn.ptnr1_auth_seq_id 
_struct_conn.ptnr2_auth_asym_id 
_struct_conn.ptnr2_auth_comp_id 
_struct_conn.ptnr2_auth_seq_id 
_struct_conn.ptnr2_symmetry 
_struct_conn.pdbx_ptnr3_label_atom_id 
_struct_conn.pdbx_ptnr3_label_seq_id 
_struct_conn.pdbx_ptnr3_label_comp_id 
_struct_conn.pdbx_ptnr3_label_asym_id 
_struct_conn.pdbx_ptnr3_label_alt_id 
_struct_conn.pdbx_ptnr3_PDB_ins_code 
_struct_conn.details 
_struct_conn.pdbx_dist_value 
_struct_conn.pdbx_value_order 
_struct_conn.pdbx_role 
covale1  covale both ? A ACE 1  C   ? ? ? 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 ? ? ? ? ? ? ? 1.331 ? ? 
covale3  covale both ? A AIB 3  C   ? ? ? 1_555 A GLU 4  N  ? ? A AIB 3  A GLU 4   1_555 ? ? ? ? ? ? ? 1.327 ? ? 
covale4  covale both ? A GLU 4  C   ? ? ? 1_555 A AIB 5  N  ? ? A GLU 4  A AIB 5   1_555 ? ? ? ? ? ? ? 1.329 ? ? 
covale5  covale both ? A AIB 5  C   ? ? ? 1_555 A LEU 6  N  ? ? A AIB 5  A LEU 6   1_555 ? ? ? ? ? ? ? 1.325 ? ? 
covale6  covale both ? A SER 8  C   ? ? ? 1_555 A AIB 9  N  ? ? A SER 8  A AIB 9   1_555 ? ? ? ? ? ? ? 1.326 ? ? 
covale7  covale both ? A AIB 9  C   ? ? ? 1_555 A LEU 10 N  A ? A AIB 9  A LEU 10  1_555 ? ? ? ? ? ? ? 1.329 ? ? 
covale8  covale both ? A AIB 9  C   ? ? ? 1_555 A LEU 10 N  B ? A AIB 9  A LEU 10  1_555 ? ? ? ? ? ? ? 1.325 ? ? 
covale9  covale both ? A LEU 10 C   A ? ? 1_555 A NH2 11 N  A ? A LEU 10 A NH2 11  1_555 ? ? ? ? ? ? ? 1.428 ? ? 
covale10 covale both ? A LEU 10 C   B ? ? 1_555 A NH2 11 N  B ? A LEU 10 A NH2 11  1_555 ? ? ? ? ? ? ? 1.429 ? ? 
covale11 covale both ? B ACE 1  C   ? ? ? 1_555 B LEU 2  N  ? ? B ACE 1  B LEU 2   1_555 ? ? ? ? ? ? ? 1.420 ? ? 
covale12 covale both ? B LEU 2  C   ? ? ? 1_555 B AIB 3  N  ? ? B LEU 2  B AIB 3   1_555 ? ? ? ? ? ? ? 1.329 ? ? 
covale13 covale both ? B AIB 3  C   ? ? ? 1_555 B GLU 4  N  ? ? B AIB 3  B GLU 4   1_555 ? ? ? ? ? ? ? 1.326 ? ? 
covale14 covale both ? B GLU 4  C   ? ? ? 1_555 B AIB 5  N  ? ? B GLU 4  B AIB 5   1_555 ? ? ? ? ? ? ? 1.332 ? ? 
covale15 covale both ? B AIB 5  C   ? ? ? 1_555 B LEU 6  N  ? ? B AIB 5  B LEU 6   1_555 ? ? ? ? ? ? ? 1.325 ? ? 
covale16 covale both ? B SER 8  C   ? ? ? 1_555 B AIB 9  N  ? ? B SER 8  B AIB 9   1_555 ? ? ? ? ? ? ? 1.328 ? ? 
covale17 covale both ? B AIB 9  C   ? ? ? 1_555 B LEU 10 N  ? ? B AIB 9  B LEU 10  1_555 ? ? ? ? ? ? ? 1.330 ? ? 
covale18 covale both ? B LEU 10 C   ? ? ? 1_555 B NH2 11 N  ? ? B LEU 10 B NH2 11  1_555 ? ? ? ? ? ? ? 1.425 ? ? 
metalc1  metalc ?    ? A GLU 4  OE1 ? ? ? 1_555 C CU  .  CU ? ? A GLU 4  B CU  101 1_455 ? ? ? ? ? ? ? 2.022 ? ? 
metalc2  metalc ?    ? A GLU 4  OE2 ? ? ? 1_555 C CU  .  CU ? ? A GLU 4  B CU  101 1_455 ? ? ? ? ? ? ? 2.609 ? ? 
metalc3  metalc ?    ? A HIS 7  ND1 ? ? ? 1_555 C CU  .  CU ? ? A HIS 7  B CU  101 1_455 ? ? ? ? ? ? ? 1.991 ? ? 
metalc4  metalc ?    ? B GLU 4  OE1 ? ? ? 1_555 C CU  .  CU ? ? B GLU 4  B CU  101 1_555 ? ? ? ? ? ? ? 2.627 ? ? 
metalc5  metalc ?    ? B GLU 4  OE2 ? ? ? 1_555 C CU  .  CU ? ? B GLU 4  B CU  101 1_555 ? ? ? ? ? ? ? 1.949 ? ? 
metalc6  metalc ?    ? B HIS 7  ND1 ? ? ? 1_555 C CU  .  CU ? ? B HIS 7  B CU  101 1_455 ? ? ? ? ? ? ? 2.005 ? ? 
# 
loop_
_struct_conn_type.id 
_struct_conn_type.criteria 
_struct_conn_type.reference 
covale ? ? 
metalc ? ? 
# 
loop_
_pdbx_struct_conn_angle.id 
_pdbx_struct_conn_angle.ptnr1_label_atom_id 
_pdbx_struct_conn_angle.ptnr1_label_alt_id 
_pdbx_struct_conn_angle.ptnr1_label_asym_id 
_pdbx_struct_conn_angle.ptnr1_label_comp_id 
_pdbx_struct_conn_angle.ptnr1_label_seq_id 
_pdbx_struct_conn_angle.ptnr1_auth_atom_id 
_pdbx_struct_conn_angle.ptnr1_auth_asym_id 
_pdbx_struct_conn_angle.ptnr1_auth_comp_id 
_pdbx_struct_conn_angle.ptnr1_auth_seq_id 
_pdbx_struct_conn_angle.ptnr1_PDB_ins_code 
_pdbx_struct_conn_angle.ptnr1_symmetry 
_pdbx_struct_conn_angle.ptnr2_label_atom_id 
_pdbx_struct_conn_angle.ptnr2_label_alt_id 
_pdbx_struct_conn_angle.ptnr2_label_asym_id 
_pdbx_struct_conn_angle.ptnr2_label_comp_id 
_pdbx_struct_conn_angle.ptnr2_label_seq_id 
_pdbx_struct_conn_angle.ptnr2_auth_atom_id 
_pdbx_struct_conn_angle.ptnr2_auth_asym_id 
_pdbx_struct_conn_angle.ptnr2_auth_comp_id 
_pdbx_struct_conn_angle.ptnr2_auth_seq_id 
_pdbx_struct_conn_angle.ptnr2_PDB_ins_code 
_pdbx_struct_conn_angle.ptnr2_symmetry 
_pdbx_struct_conn_angle.ptnr3_label_atom_id 
_pdbx_struct_conn_angle.ptnr3_label_alt_id 
_pdbx_struct_conn_angle.ptnr3_label_asym_id 
_pdbx_struct_conn_angle.ptnr3_label_comp_id 
_pdbx_struct_conn_angle.ptnr3_label_seq_id 
_pdbx_struct_conn_angle.ptnr3_auth_atom_id 
_pdbx_struct_conn_angle.ptnr3_auth_asym_id 
_pdbx_struct_conn_angle.ptnr3_auth_comp_id 
_pdbx_struct_conn_angle.ptnr3_auth_seq_id 
_pdbx_struct_conn_angle.ptnr3_PDB_ins_code 
_pdbx_struct_conn_angle.ptnr3_symmetry 
_pdbx_struct_conn_angle.value 
_pdbx_struct_conn_angle.value_esd 
1  OE1 ? A GLU 4 ? A GLU 4 ? 1_555 CU ? C CU . ? B CU 101 ? 1_455 OE2 ? A GLU 4 ? A GLU 4 ? 1_555 54.7  ? 
2  OE1 ? A GLU 4 ? A GLU 4 ? 1_555 CU ? C CU . ? B CU 101 ? 1_455 ND1 ? A HIS 7 ? A HIS 7 ? 1_555 93.0  ? 
3  OE2 ? A GLU 4 ? A GLU 4 ? 1_555 CU ? C CU . ? B CU 101 ? 1_455 ND1 ? A HIS 7 ? A HIS 7 ? 1_555 82.7  ? 
4  OE1 ? A GLU 4 ? A GLU 4 ? 1_555 CU ? C CU . ? B CU 101 ? 1_455 OE1 ? B GLU 4 ? B GLU 4 ? 1_555 23.4  ? 
5  OE2 ? A GLU 4 ? A GLU 4 ? 1_555 CU ? C CU . ? B CU 101 ? 1_455 OE1 ? B GLU 4 ? B GLU 4 ? 1_555 77.5  ? 
6  ND1 ? A HIS 7 ? A HIS 7 ? 1_555 CU ? C CU . ? B CU 101 ? 1_455 OE1 ? B GLU 4 ? B GLU 4 ? 1_555 102.7 ? 
7  OE1 ? A GLU 4 ? A GLU 4 ? 1_555 CU ? C CU . ? B CU 101 ? 1_455 OE2 ? B GLU 4 ? B GLU 4 ? 1_555 14.6  ? 
8  OE2 ? A GLU 4 ? A GLU 4 ? 1_555 CU ? C CU . ? B CU 101 ? 1_455 OE2 ? B GLU 4 ? B GLU 4 ? 1_555 64.3  ? 
9  ND1 ? A HIS 7 ? A HIS 7 ? 1_555 CU ? C CU . ? B CU 101 ? 1_455 OE2 ? B GLU 4 ? B GLU 4 ? 1_555 106.0 ? 
10 OE1 ? B GLU 4 ? B GLU 4 ? 1_555 CU ? C CU . ? B CU 101 ? 1_455 OE2 ? B GLU 4 ? B GLU 4 ? 1_555 14.8  ? 
11 OE1 ? A GLU 4 ? A GLU 4 ? 1_555 CU ? C CU . ? B CU 101 ? 1_455 ND1 ? B HIS 7 ? B HIS 7 ? 1_555 96.4  ? 
12 OE2 ? A GLU 4 ? A GLU 4 ? 1_555 CU ? C CU . ? B CU 101 ? 1_455 ND1 ? B HIS 7 ? B HIS 7 ? 1_555 111.2 ? 
13 ND1 ? A HIS 7 ? A HIS 7 ? 1_555 CU ? C CU . ? B CU 101 ? 1_455 ND1 ? B HIS 7 ? B HIS 7 ? 1_555 166.0 ? 
14 OE1 ? B GLU 4 ? B GLU 4 ? 1_555 CU ? C CU . ? B CU 101 ? 1_455 ND1 ? B HIS 7 ? B HIS 7 ? 1_555 82.5  ? 
15 OE2 ? B GLU 4 ? B GLU 4 ? 1_555 CU ? C CU . ? B CU 101 ? 1_455 ND1 ? B HIS 7 ? B HIS 7 ? 1_555 82.3  ? 
# 
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 A LEU A 10 A NH2 A 11 ? 1_555 LEU A 10 ? 1_555 . . LEU 14 NH2 None        'Terminal amidation'         
10 NH2 A 11 B LEU A 10 B NH2 A 11 ? 1_555 LEU A 10 ? 1_555 . . LEU 14 NH2 None        'Terminal amidation'         
11 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                   9MFI 
_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  
CU  CU   CU N N 24  
GLU N    N  N N 25  
GLU CA   C  N S 26  
GLU C    C  N N 27  
GLU O    O  N N 28  
GLU CB   C  N N 29  
GLU CG   C  N N 30  
GLU CD   C  N N 31  
GLU OE1  O  N N 32  
GLU OE2  O  N N 33  
GLU OXT  O  N N 34  
GLU H    H  N N 35  
GLU H2   H  N N 36  
GLU HA   H  N N 37  
GLU HB2  H  N N 38  
GLU HB3  H  N N 39  
GLU HG2  H  N N 40  
GLU HG3  H  N N 41  
GLU HE2  H  N N 42  
GLU HXT  H  N N 43  
HIS N    N  N N 44  
HIS CA   C  N S 45  
HIS C    C  N N 46  
HIS O    O  N N 47  
HIS CB   C  N N 48  
HIS CG   C  Y N 49  
HIS ND1  N  Y N 50  
HIS CD2  C  Y N 51  
HIS CE1  C  Y N 52  
HIS NE2  N  Y N 53  
HIS OXT  O  N N 54  
HIS H    H  N N 55  
HIS H2   H  N N 56  
HIS HA   H  N N 57  
HIS HB2  H  N N 58  
HIS HB3  H  N N 59  
HIS HD1  H  N N 60  
HIS HD2  H  N N 61  
HIS HE1  H  N N 62  
HIS HE2  H  N N 63  
HIS HXT  H  N N 64  
HOH O    O  N N 65  
HOH H1   H  N N 66  
HOH H2   H  N N 67  
LEU N    N  N N 68  
LEU CA   C  N S 69  
LEU C    C  N N 70  
LEU O    O  N N 71  
LEU CB   C  N N 72  
LEU CG   C  N N 73  
LEU CD1  C  N N 74  
LEU CD2  C  N N 75  
LEU OXT  O  N N 76  
LEU H    H  N N 77  
LEU H2   H  N N 78  
LEU HA   H  N N 79  
LEU HB2  H  N N 80  
LEU HB3  H  N N 81  
LEU HG   H  N N 82  
LEU HD11 H  N N 83  
LEU HD12 H  N N 84  
LEU HD13 H  N N 85  
LEU HD21 H  N N 86  
LEU HD22 H  N N 87  
LEU HD23 H  N N 88  
LEU HXT  H  N N 89  
NH2 N    N  N N 90  
NH2 HN1  H  N N 91  
NH2 HN2  H  N N 92  
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                    9MFI 
_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]   0.096200 
_atom_sites.fract_transf_matrix[1][2]   -0.031890 
_atom_sites.fract_transf_matrix[1][3]   0.001748 
_atom_sites.fract_transf_matrix[2][1]   0.000000 
_atom_sites.fract_transf_matrix[2][2]   0.064688 
_atom_sites.fract_transf_matrix[2][3]   -0.010870 
_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]   0.050243 
_atom_sites.fract_transf_vector[1]      0.00000 
_atom_sites.fract_transf_vector[2]      0.00000 
_atom_sites.fract_transf_vector[3]      0.00000 
_atom_sites.solution_primary            ? 
_atom_sites.solution_secondary          ? 
_atom_sites.solution_hydrogens          ? 
_atom_sites.special_details             ? 
# 
loop_
_atom_type.symbol 
_atom_type.scat_dispersion_real 
_atom_type.scat_dispersion_imag 
_atom_type.scat_Cromer_Mann_a1 
_atom_type.scat_Cromer_Mann_a2 
_atom_type.scat_Cromer_Mann_a3 
_atom_type.scat_Cromer_Mann_a4 
_atom_type.scat_Cromer_Mann_b1 
_atom_type.scat_Cromer_Mann_b2 
_atom_type.scat_Cromer_Mann_b3 
_atom_type.scat_Cromer_Mann_b4 
_atom_type.scat_Cromer_Mann_c 
_atom_type.scat_source 
_atom_type.scat_dispersion_source 
C  ? ? 2.51340  1.74867 1.72398 ? 31.80534 0.44561  10.58317 ? 0.0 
;3-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
CU ? ? 15.94305 9.65533 3.33083 ? 4.82663  0.30655  35.45999 ? 0.0 
;3-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
H  ? ? 0.53795  0.34799 0.11320 ? 10.08003 29.74760 2.57510  ? 0.0 
;3-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
N  ? ? 2.99955  2.25584 1.72788 ? 23.27268 7.45433  0.31622  ? 0.0 
;3-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
O  ? ? 3.21184  3.04156 1.73156 ? 18.83700 5.90590  0.24126  ? 0.0 
;3-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
# 
loop_
_atom_site.group_PDB 
_atom_site.id 
_atom_site.type_symbol 
_atom_site.label_atom_id 
_atom_site.label_alt_id 
_atom_site.label_comp_id 
_atom_site.label_asym_id 
_atom_site.label_entity_id 
_atom_site.label_seq_id 
_atom_site.pdbx_PDB_ins_code 
_atom_site.Cartn_x 
_atom_site.Cartn_y 
_atom_site.Cartn_z 
_atom_site.occupancy 
_atom_site.B_iso_or_equiv 
_atom_site.pdbx_formal_charge 
_atom_site.auth_seq_id 
_atom_site.auth_comp_id 
_atom_site.auth_asym_id 
_atom_site.auth_atom_id 
_atom_site.pdbx_PDB_model_num 
HETATM 1   C  C    . ACE A 1 1  ? -1.64000  1.15100   -0.95800  1.000 3.30040  ? 1   ACE A C    1 
HETATM 2   O  O    . ACE A 1 1  ? -1.73600  -0.06400  -1.18400  1.000 3.56622  ? 1   ACE A O    1 
HETATM 3   C  CH3  . ACE A 1 1  ? -0.92400  2.09000   -1.93200  1.000 4.35000  ? 1   ACE A CH3  1 
HETATM 4   H  H1   . ACE A 1 1  ? -0.62400  1.63300   -2.73300  1.000 5.23000  ? 1   ACE A H1   1 
HETATM 5   H  H2   . ACE A 1 1  ? -0.13800  2.50000   -1.53900  1.000 5.23000  ? 1   ACE A H2   1 
HETATM 6   H  H3   . ACE A 1 1  ? -1.49300  2.81800   -2.22900  1.000 5.23000  ? 1   ACE A H3   1 
ATOM   7   N  N    . LEU A 1 2  ? -2.25900  1.76800   0.16400   1.000 2.99773  ? 2   LEU A N    1 
ATOM   8   C  CA   . LEU A 1 2  ? -2.75400  0.87900   1.20000   1.000 2.80823  ? 2   LEU A CA   1 
ATOM   9   C  C    . LEU A 1 2  ? -4.13100  0.30400   0.85800   1.000 2.88982  ? 2   LEU A C    1 
ATOM   10  O  O    . LEU A 1 2  ? -4.38000  -0.87300  1.10000   1.000 2.91877  ? 2   LEU A O    1 
ATOM   11  C  CB   . LEU A 1 2  ? -2.76400  1.62300   2.53100   1.000 3.21091  ? 2   LEU A CB   1 
ATOM   12  C  CG   . LEU A 1 2  ? -1.36300  2.00800   3.01800   1.000 3.97416  ? 2   LEU A CG   1 
ATOM   13  C  CD1  . LEU A 1 2  ? -1.44700  3.02500   4.13900   1.000 4.75847  ? 2   LEU A CD1  1 
ATOM   14  C  CD2  . LEU A 1 2  ? -0.58300  0.77400   3.46100   1.000 5.14535  ? 2   LEU A CD2  1 
ATOM   15  H  H    . LEU A 1 2  ? -1.80800  2.43600   0.46300   1.000 3.60000  ? 2   LEU A H    1 
ATOM   16  H  HA   . LEU A 1 2  ? -2.16600  0.11200   1.28400   1.000 3.37000  ? 2   LEU A HA   1 
ATOM   17  H  HB2  . LEU A 1 2  ? -3.28100  2.43800   2.43100   1.000 3.85000  ? 2   LEU A HB2  1 
ATOM   18  H  HB3  . LEU A 1 2  ? -3.16900  1.05400   3.20500   1.000 3.85000  ? 2   LEU A HB3  1 
ATOM   19  H  HG   . LEU A 1 2  ? -0.87800  2.41400   2.28200   1.000 4.77000  ? 2   LEU A HG   1 
ATOM   20  H  HD11 . LEU A 1 2  ? -0.54900  3.26500   4.41600   1.000 5.71000  ? 2   LEU A HD11 1 
ATOM   21  H  HD12 . LEU A 1 2  ? -1.91400  3.81200   3.81700   1.000 5.71000  ? 2   LEU A HD12 1 
ATOM   22  H  HD13 . LEU A 1 2  ? -1.93000  2.63500   4.88400   1.000 5.71000  ? 2   LEU A HD13 1 
ATOM   23  H  HD21 . LEU A 1 2  ? 0.29000   1.05000   3.78100   1.000 6.18000  ? 2   LEU A HD21 1 
ATOM   24  H  HD22 . LEU A 1 2  ? -1.07100  0.33100   4.17200   1.000 6.18000  ? 2   LEU A HD22 1 
ATOM   25  H  HD23 . LEU A 1 2  ? -0.48400  0.17500   2.70500   1.000 6.18000  ? 2   LEU A HD23 1 
HETATM 26  N  N    . AIB A 1 3  ? -5.01600  1.12100   0.29200   1.000 3.01615  ? 3   AIB A N    1 
HETATM 27  C  CA   . AIB A 1 3  ? -6.31600  0.63400   -0.15800  1.000 3.28197  ? 3   AIB A CA   1 
HETATM 28  C  C    . AIB A 1 3  ? -6.11400  -0.57800  -1.06700  1.000 3.00299  ? 3   AIB A C    1 
HETATM 29  O  O    . AIB A 1 3  ? -6.73100  -1.63000  -0.87600  1.000 3.15038  ? 3   AIB A O    1 
HETATM 30  C  CB1  . AIB A 1 3  ? -7.04400  1.71000   -0.98100  1.000 3.83204  ? 3   AIB A CB1  1 
HETATM 31  C  CB2  . AIB A 1 3  ? -7.17800  0.27400   1.04900   1.000 3.52411  ? 3   AIB A CB2  1 
HETATM 32  H  H    . AIB A 1 3  ? -4.88700  1.96100   0.15800   1.000 3.62000  ? 3   AIB A H    1 
HETATM 33  H  HB11 . AIB A 1 3  ? -7.89200  1.38900   -1.32400  1.000 4.60000  ? 3   AIB A HB11 1 
HETATM 34  H  HB12 . AIB A 1 3  ? -7.23200  2.50200   -0.45300  1.000 4.60000  ? 3   AIB A HB12 1 
HETATM 35  H  HB13 . AIB A 1 3  ? -6.51900  1.99600   -1.74400  1.000 4.60000  ? 3   AIB A HB13 1 
HETATM 36  H  HB21 . AIB A 1 3  ? -8.08400  0.04900   0.78500   1.000 4.23000  ? 3   AIB A HB21 1 
HETATM 37  H  HB22 . AIB A 1 3  ? -6.81900  -0.48900  1.52900   1.000 4.23000  ? 3   AIB A HB22 1 
HETATM 38  H  HB23 . AIB A 1 3  ? -7.23600  1.01000   1.67800   1.000 4.23000  ? 3   AIB A HB23 1 
ATOM   39  N  N    . GLU A 1 4  ? -5.24000  -0.44300  -2.05700  1.000 3.26355  ? 4   GLU A N    1 
ATOM   40  C  CA   . GLU A 1 4  ? -5.09500  -1.51500  -3.03400  1.000 3.44252  ? 4   GLU A CA   1 
ATOM   41  C  C    . GLU A 1 4  ? -4.42000  -2.74800  -2.44900  1.000 3.29513  ? 4   GLU A C    1 
ATOM   42  O  O    . GLU A 1 4  ? -4.77400  -3.86600  -2.81100  1.000 3.65307  ? 4   GLU A O    1 
ATOM   43  C  CB   . GLU A 1 4  ? -4.37600  -1.04100  -4.29800  1.000 4.80584  ? 4   GLU A CB   1 
ATOM   44  C  CG   . GLU A 1 4  ? -5.23800  -0.16000  -5.19000  1.000 5.65068  ? 4   GLU A CG   1 
ATOM   45  C  CD   . GLU A 1 4  ? -6.55700  -0.81300  -5.59300  1.000 5.57962  ? 4   GLU A CD   1 
ATOM   46  O  OE1  . GLU A 1 4  ? -6.62200  -2.05800  -5.72300  1.000 5.31643  ? 4   GLU A OE1  1 
ATOM   47  O  OE2  . GLU A 1 4  ? -7.53700  -0.06700  -5.78200  1.000 6.25865  ? 4   GLU A OE2  1 
ATOM   48  H  H    . GLU A 1 4  ? -4.73400  0.24100   -2.18300  1.000 3.92000  ? 4   GLU A H    1 
ATOM   49  H  HA   . GLU A 1 4  ? -5.98700  -1.78600  -3.30200  1.000 4.13000  ? 4   GLU A HA   1 
ATOM   50  H  HB2  . GLU A 1 4  ? -3.59400  -0.52800  -4.04000  1.000 5.77000  ? 4   GLU A HB2  1 
ATOM   51  H  HB3  . GLU A 1 4  ? -4.10800  -1.81700  -4.81600  1.000 5.77000  ? 4   GLU A HB3  1 
ATOM   52  H  HG2  . GLU A 1 4  ? -5.44500  0.65900   -4.71400  1.000 6.78000  ? 4   GLU A HG2  1 
ATOM   53  H  HG3  . GLU A 1 4  ? -4.74600  0.04200   -6.00100  1.000 6.78000  ? 4   GLU A HG3  1 
HETATM 54  N  N    . AIB A 1 5  ? -3.46100  -2.55000  -1.55100  1.000 3.09511  ? 5   AIB A N    1 
HETATM 55  C  CA   . AIB A 1 5  ? -2.86100  -3.66800  -0.83000  1.000 3.14511  ? 5   AIB A CA   1 
HETATM 56  C  C    . AIB A 1 5  ? -3.96700  -4.48600  -0.16400  1.000 3.01878  ? 5   AIB A C    1 
HETATM 57  O  O    . AIB A 1 5  ? -3.97300  -5.71500  -0.21900  1.000 3.23986  ? 5   AIB A O    1 
HETATM 58  C  CB1  . AIB A 1 5  ? -1.95100  -3.13700  0.28400   1.000 3.26092  ? 5   AIB A CB1  1 
HETATM 59  C  CB2  . AIB A 1 5  ? -2.04200  -4.53500  -1.78300  1.000 3.73729  ? 5   AIB A CB2  1 
HETATM 60  H  H    . AIB A 1 5  ? -3.14000  -1.77900  -1.34100  1.000 3.71000  ? 5   AIB A H    1 
HETATM 61  H  HB11 . AIB A 1 5  ? -1.54100  -3.85600  0.78900   1.000 3.92000  ? 5   AIB A HB11 1 
HETATM 62  H  HB12 . AIB A 1 5  ? -1.23100  -2.59000  -0.06800  1.000 3.92000  ? 5   AIB A HB12 1 
HETATM 63  H  HB13 . AIB A 1 5  ? -2.44000  -2.58800  0.91800   1.000 3.92000  ? 5   AIB A HB13 1 
HETATM 64  H  HB21 . AIB A 1 5  ? -1.58100  -5.24700  -1.31100  1.000 4.49000  ? 5   AIB A HB21 1 
HETATM 65  H  HB22 . AIB A 1 5  ? -2.60100  -4.95200  -2.45600  1.000 4.49000  ? 5   AIB A HB22 1 
HETATM 66  H  HB23 . AIB A 1 5  ? -1.36800  -4.01500  -2.24900  1.000 4.49000  ? 5   AIB A HB23 1 
ATOM   67  N  N    . LEU A 1 6  ? -4.91100  -3.79600  0.46000   1.000 2.68980  ? 6   LEU A N    1 
ATOM   68  C  CA   . LEU A 1 6  ? -6.01500  -4.47500  1.12400   1.000 2.78191  ? 6   LEU A CA   1 
ATOM   69  C  C    . LEU A 1 6  ? -6.93000  -5.17500  0.11700   1.000 2.66611  ? 6   LEU A C    1 
ATOM   70  O  O    . LEU A 1 6  ? -7.39200  -6.28400  0.36800   1.000 2.90298  ? 6   LEU A O    1 
ATOM   71  C  CB   . LEU A 1 6  ? -6.80700  -3.49100  1.98000   1.000 3.14511  ? 6   LEU A CB   1 
ATOM   72  C  CG   . LEU A 1 6  ? -7.93500  -4.09500  2.81800   1.000 4.01627  ? 6   LEU A CG   1 
ATOM   73  C  CD1  . LEU A 1 6  ? -7.42500  -5.11700  3.82100   1.000 4.88216  ? 6   LEU A CD1  1 
ATOM   74  C  CD2  . LEU A 1 6  ? -8.68900  -2.98700  3.52100   1.000 4.97165  ? 6   LEU A CD2  1 
ATOM   75  H  H    . LEU A 1 6  ? -4.93500  -2.93800  0.51400   1.000 3.23000  ? 6   LEU A H    1 
ATOM   76  H  HA   . LEU A 1 6  ? -5.65700  -5.15900  1.71200   1.000 3.34000  ? 6   LEU A HA   1 
ATOM   77  H  HB2  . LEU A 1 6  ? -6.19200  -3.06000  2.59400   1.000 3.77000  ? 6   LEU A HB2  1 
ATOM   78  H  HB3  . LEU A 1 6  ? -7.20600  -2.83100  1.39300   1.000 3.77000  ? 6   LEU A HB3  1 
ATOM   79  H  HG   . LEU A 1 6  ? -8.54000  -4.57000  2.22600   1.000 4.82000  ? 6   LEU A HG   1 
ATOM   80  H  HD11 . LEU A 1 6  ? -8.17400  -5.45200  4.33900   1.000 5.86000  ? 6   LEU A HD11 1 
ATOM   81  H  HD12 . LEU A 1 6  ? -7.00200  -5.84600  3.34200   1.000 5.86000  ? 6   LEU A HD12 1 
ATOM   82  H  HD13 . LEU A 1 6  ? -6.78200  -4.68900  4.40800   1.000 5.86000  ? 6   LEU A HD13 1 
ATOM   83  H  HD21 . LEU A 1 6  ? -9.40900  -3.37600  4.04100   1.000 5.97000  ? 6   LEU A HD21 1 
ATOM   84  H  HD22 . LEU A 1 6  ? -8.07800  -2.51200  4.10600   1.000 5.97000  ? 6   LEU A HD22 1 
ATOM   85  H  HD23 . LEU A 1 6  ? -9.05000  -2.38000  2.85600   1.000 5.97000  ? 6   LEU A HD23 1 
ATOM   86  N  N    . HIS A 1 7  ? -7.18300  -4.53600  -1.02900  1.000 2.72138  ? 7   HIS A N    1 
ATOM   87  C  CA   . HIS A 1 7  ? -7.94000  -5.20300  -2.08400  1.000 2.80297  ? 7   HIS A CA   1 
ATOM   88  C  C    . HIS A 1 7  ? -7.29200  -6.53000  -2.46100  1.000 3.06879  ? 7   HIS A C    1 
ATOM   89  O  O    . HIS A 1 7  ? -7.96700  -7.55900  -2.56700  1.000 3.67149  ? 7   HIS A O    1 
ATOM   90  C  CB   . HIS A 1 7  ? -8.03400  -4.31200  -3.31900  1.000 2.78191  ? 7   HIS A CB   1 
ATOM   91  C  CG   . HIS A 1 7  ? -8.83900  -3.07400  -3.11700  1.000 3.06353  ? 7   HIS A CG   1 
ATOM   92  N  ND1  . HIS A 1 7  ? -9.05700  -2.17000  -4.13200  1.000 4.33736  ? 7   HIS A ND1  1 
ATOM   93  C  CD2  . HIS A 1 7  ? -9.47800  -2.58400  -2.02800  1.000 3.23460  ? 7   HIS A CD2  1 
ATOM   94  C  CE1  . HIS A 1 7  ? -9.80200  -1.17800  -3.67900  1.000 4.55844  ? 7   HIS A CE1  1 
ATOM   95  N  NE2  . HIS A 1 7  ? -10.07500 -1.40700  -2.40700  1.000 3.90573  ? 7   HIS A NE2  1 
ATOM   96  H  H    . HIS A 1 7  ? -6.93300  -3.73500  -1.21400  1.000 3.27000  ? 7   HIS A H    1 
ATOM   97  H  HA   . HIS A 1 7  ? -8.83700  -5.36900  -1.75600  1.000 3.36000  ? 7   HIS A HA   1 
ATOM   98  H  HB2  . HIS A 1 7  ? -7.13800  -4.04300  -3.57600  1.000 3.34000  ? 7   HIS A HB2  1 
ATOM   99  H  HB3  . HIS A 1 7  ? -8.44700  -4.81800  -4.03600  1.000 3.34000  ? 7   HIS A HB3  1 
ATOM   100 H  HD2  . HIS A 1 7  ? -9.50800  -2.97100  -1.18300  1.000 3.88000  ? 7   HIS A HD2  1 
ATOM   101 H  HE1  . HIS A 1 7  ? -10.08700 -0.44300  -4.17300  1.000 5.47000  ? 7   HIS A HE1  1 
ATOM   102 H  HE2  . HIS A 1 7  ? -10.55000 -0.90100  -1.89900  1.000 4.69000  ? 7   HIS A HE2  1 
ATOM   103 N  N    . SER A 1 8  ? -5.98200  -6.52700  -2.68100  1.000 3.04773  ? 8   SER A N    1 
ATOM   104 C  CA   . SER A 1 8  ? -5.29700  -7.75900  -3.05900  1.000 3.38198  ? 8   SER A CA   1 
ATOM   105 C  C    . SER A 1 8  ? -5.35800  -8.79500  -1.94200  1.000 3.36093  ? 8   SER A C    1 
ATOM   106 O  O    . SER A 1 8  ? -5.64400  -9.96600  -2.18500  1.000 4.04785  ? 8   SER A O    1 
ATOM   107 C  CB   . SER A 1 8  ? -3.84300  -7.47800  -3.41800  1.000 3.87941  ? 8   SER A CB   1 
ATOM   108 O  OG   . SER A 1 8  ? -3.76600  -6.68700  -4.59000  1.000 4.30841  ? 8   SER A OG   1 
ATOM   109 H  H    . SER A 1 8  ? -5.47400  -5.83600  -2.61800  1.000 3.66000  ? 8   SER A H    1 
ATOM   110 H  HA   . SER A 1 8  ? -5.73900  -8.12900  -3.83900  1.000 4.06000  ? 8   SER A HA   1 
ATOM   111 H  HB2  . SER A 1 8  ? -3.42200  -7.00200  -2.68600  1.000 4.66000  ? 8   SER A HB2  1 
ATOM   112 H  HB3  . SER A 1 8  ? -3.38700  -8.32000  -3.57300  1.000 4.66000  ? 8   SER A HB3  1 
ATOM   113 H  HG   . SER A 1 8  ? -4.03900  -5.90900  -4.42900  1.000 5.17000  ? 8   SER A HG   1 
HETATM 114 N  N    . AIB A 1 9  ? -5.07400  -8.35300  -0.72400  1.000 3.41094  ? 9   AIB A N    1 
HETATM 115 C  CA   . AIB A 1 9  ? -5.09600  -9.22500  0.44600   1.000 3.78466  ? 9   AIB A CA   1 
HETATM 116 C  C    . AIB A 1 9  ? -6.44000  -9.93400  0.58200   1.000 4.01101  ? 9   AIB A C    1 
HETATM 117 O  O    . AIB A 1 9  ? -6.50100  -11.12300 0.89400   1.000 4.30052  ? 9   AIB A O    1 
HETATM 118 C  CB1  . AIB A 1 9  ? -4.90700  -8.37600  1.71300   1.000 4.08207  ? 9   AIB A CB1  1 
HETATM 119 C  CB2  . AIB A 1 9  ? -3.95900  -10.24000 0.34700   1.000 4.28999  ? 9   AIB A CB2  1 
HETATM 120 H  H    . AIB A 1 9  ? -4.86200  -7.54000  -0.54300  1.000 4.09000  ? 9   AIB A H    1 
HETATM 121 H  HB11 . AIB A 1 9  ? -4.88800  -8.92200  2.51400   1.000 4.90000  ? 9   AIB A HB11 1 
HETATM 122 H  HB12 . AIB A 1 9  ? -4.07700  -7.87500  1.69100   1.000 4.90000  ? 9   AIB A HB12 1 
HETATM 123 H  HB13 . AIB A 1 9  ? -5.62400  -7.73200  1.82600   1.000 4.90000  ? 9   AIB A HB13 1 
HETATM 124 H  HB21 . AIB A 1 9  ? -3.88600  -10.77400 1.15300   1.000 5.15000  ? 9   AIB A HB21 1 
HETATM 125 H  HB22 . AIB A 1 9  ? -4.09000  -10.85200 -0.39400  1.000 5.15000  ? 9   AIB A HB22 1 
HETATM 126 H  HB23 . AIB A 1 9  ? -3.10300  -9.80400  0.21300   1.000 5.15000  ? 9   AIB A HB23 1 
ATOM   127 N  N    A LEU A 1 10 ? -7.51200  -9.17500  0.38100   0.640 3.24249  ? 10  LEU A N    1 
ATOM   128 N  N    B LEU A 1 10 ? -7.53400  -9.23700  0.31200   0.360 4.72162  ? 10  LEU A N    1 
ATOM   129 C  CA   A LEU A 1 10 ? -8.85600  -9.67800  0.63000   0.640 3.54779  ? 10  LEU A CA   1 
ATOM   130 C  CA   B LEU A 1 10 ? -8.83900  -9.89500  0.34500   0.360 5.81912  ? 10  LEU A CA   1 
ATOM   131 C  C    A LEU A 1 10 ? -9.26300  -10.72800 -0.38200  0.640 4.47422  ? 10  LEU A C    1 
ATOM   132 C  C    B LEU A 1 10 ? -9.12300  -10.63500 -0.95900  0.360 6.72975  ? 10  LEU A C    1 
ATOM   133 O  O    A LEU A 1 10 ? -10.14300 -11.53800 -0.10900  0.640 5.07692  ? 10  LEU A O    1 
ATOM   134 O  O    B LEU A 1 10 ? -9.84700  -11.63300 -0.97100  0.360 6.45341  ? 10  LEU A O    1 
ATOM   135 C  CB   A LEU A 1 10 ? -9.86900  -8.53600  0.62400   0.640 3.07405  ? 10  LEU A CB   1 
ATOM   136 C  CB   B LEU A 1 10 ? -9.94300  -8.88100  0.61800   0.360 6.25601  ? 10  LEU A CB   1 
ATOM   137 C  CG   A LEU A 1 10 ? -9.88800  -7.70500  1.90500   0.640 3.54779  ? 10  LEU A CG   1 
ATOM   138 C  CG   B LEU A 1 10 ? -9.90600  -8.23600  2.00100   0.360 6.74555  ? 10  LEU A CG   1 
ATOM   139 C  CD1  A LEU A 1 10 ? -10.70300 -6.44800  1.68800   0.640 3.73729  ? 10  LEU A CD1  1 
ATOM   140 C  CD1  B LEU A 1 10 ? -10.91900 -7.11100  2.08300   0.360 6.99821  ? 10  LEU A CD1  1 
ATOM   141 C  CD2  A LEU A 1 10 ? -10.44400 -8.51600  3.07500   0.640 4.47685  ? 10  LEU A CD2  1 
ATOM   142 C  CD2  B LEU A 1 10 ? -10.17500 -9.28000  3.07300   0.360 7.08506  ? 10  LEU A CD2  1 
ATOM   143 H  H    A LEU A 1 10 ? -7.48700  -8.36300  0.09900   0.640 3.89000  ? 10  LEU A H    1 
ATOM   144 H  H    B LEU A 1 10 ? -7.55100  -8.40200  0.11000   0.360 5.67000  ? 10  LEU A H    1 
ATOM   145 H  HA   A LEU A 1 10 ? -8.86600  -10.09400 1.50600   0.640 4.26000  ? 10  LEU A HA   1 
ATOM   146 H  HA   B LEU A 1 10 ? -8.83900  -10.54600 1.06400   0.360 6.98000  ? 10  LEU A HA   1 
ATOM   147 H  HB2  A LEU A 1 10 ? -9.65600  -7.93900  -0.11100  0.640 3.69000  ? 10  LEU A HB2  1 
ATOM   148 H  HB2  B LEU A 1 10 ? -9.87200  -8.16800  -0.03600  0.360 7.51000  ? 10  LEU A HB2  1 
ATOM   149 H  HB3  A LEU A 1 10 ? -10.75500 -8.90900  0.50200   0.640 3.69000  ? 10  LEU A HB3  1 
ATOM   150 H  HB3  B LEU A 1 10 ? -10.79900 -9.32900  0.52900   0.360 7.51000  ? 10  LEU A HB3  1 
ATOM   151 H  HG   A LEU A 1 10 ? -8.98000  -7.45100  2.13500   0.640 4.26000  ? 10  LEU A HG   1 
ATOM   152 H  HG   B LEU A 1 10 ? -9.02600  -7.86000  2.16000   0.360 8.10000  ? 10  LEU A HG   1 
ATOM   153 H  HD11 A LEU A 1 10 ? -10.68500 -5.91600  2.49900   0.640 4.49000  ? 10  LEU A HD11 1 
ATOM   154 H  HD11 B LEU A 1 10 ? -10.82600 -6.66300  2.93800   0.360 8.40000  ? 10  LEU A HD11 1 
ATOM   155 H  HD12 A LEU A 1 10 ? -10.31700 -5.94500  0.95300   0.640 4.49000  ? 10  LEU A HD12 1 
ATOM   156 H  HD12 B LEU A 1 10 ? -10.75400 -6.48400  1.36200   0.360 8.40000  ? 10  LEU A HD12 1 
ATOM   157 H  HD13 A LEU A 1 10 ? -11.61600 -6.69700  1.47500   0.640 4.49000  ? 10  LEU A HD13 1 
ATOM   158 H  HD13 B LEU A 1 10 ? -11.81100 -7.48300  2.00000   0.360 8.40000  ? 10  LEU A HD13 1 
ATOM   159 H  HD21 A LEU A 1 10 ? -10.60000 -7.92200  3.82600   0.640 5.37000  ? 10  LEU A HD21 1 
ATOM   160 H  HD21 B LEU A 1 10 ? -10.30400 -8.83200  3.92400   0.360 8.50000  ? 10  LEU A HD21 1 
ATOM   161 H  HD22 A LEU A 1 10 ? -11.27700 -8.93200  2.80400   0.640 5.37000  ? 10  LEU A HD22 1 
ATOM   162 H  HD22 B LEU A 1 10 ? -10.97400 -9.77700  2.83700   0.360 8.50000  ? 10  LEU A HD22 1 
ATOM   163 H  HD23 A LEU A 1 10 ? -9.79900  -9.19800  3.32200   0.640 5.37000  ? 10  LEU A HD23 1 
ATOM   164 H  HD23 B LEU A 1 10 ? -9.41600  -9.88000  3.12700   0.360 8.50000  ? 10  LEU A HD23 1 
HETATM 165 N  N    A NH2 A 1 11 ? -8.62100  -10.68100 -1.65700  0.760 5.95335  ? 11  NH2 A N    1 
HETATM 166 N  N    B NH2 A 1 11 ? -8.18300  -10.29700 -1.98100  0.120 8.10360  ? 11  NH2 A N    1 
HETATM 167 H  HN1  A NH2 A 1 11 ? -9.36800  -11.11900 -1.85700  0.760 7.15000  ? 11  NH2 A HN1  1 
HETATM 168 H  HN1  B NH2 A 1 11 ? -8.46500  -10.83300 -2.63500  0.120 9.73000  ? 11  NH2 A HN1  1 
HETATM 169 H  HN2  A NH2 A 1 11 ? -8.72000  -9.87000  -2.01600  0.760 7.15000  ? 11  NH2 A HN2  1 
HETATM 170 H  HN2  B NH2 A 1 11 ? -8.83700  -9.70500  -1.86800  0.120 9.73000  ? 11  NH2 A HN2  1 
HETATM 171 C  C    . ACE B 1 1  ? -0.29300  -6.77600  -11.47700 1.000 2.92667  ? 1   ACE B C    1 
HETATM 172 O  O    . ACE B 1 1  ? -0.43800  -5.57100  -11.23100 1.000 3.14775  ? 1   ACE B O    1 
HETATM 173 C  CH3  . ACE B 1 1  ? 0.75500   -7.62200  -10.74900 1.000 3.11000  ? 1   ACE B CH3  1 
HETATM 174 H  H1   . ACE B 1 1  ? 0.82100   -8.51900  -11.11000 1.000 3.74000  ? 1   ACE B H1   1 
HETATM 175 H  H2   . ACE B 1 1  ? 0.55900   -7.72000  -9.80400  1.000 3.74000  ? 1   ACE B H2   1 
HETATM 176 H  H3   . ACE B 1 1  ? 1.64400   -7.23700  -10.80500 1.000 3.74000  ? 1   ACE B H3   1 
ATOM   177 N  N    . LEU B 1 2  ? -1.08700  -7.45700  -12.43800 1.000 2.65821  ? 2   LEU B N    1 
ATOM   178 C  CA   . LEU B 1 2  ? -1.97300  -6.70600  -13.30700 1.000 2.66874  ? 2   LEU B CA   1 
ATOM   179 C  C    . LEU B 1 2  ? -3.13000  -6.03400  -12.56500 1.000 2.71085  ? 2   LEU B C    1 
ATOM   180 O  O    . LEU B 1 2  ? -3.35400  -4.83200  -12.71400 1.000 2.89772  ? 2   LEU B O    1 
ATOM   181 C  CB   . LEU B 1 2  ? -2.52200  -7.65400  -14.36300 1.000 2.97141  ? 2   LEU B CB   1 
ATOM   182 C  CG   . LEU B 1 2  ? -3.64100  -7.11200  -15.24700 1.000 3.60570  ? 2   LEU B CG   1 
ATOM   183 C  CD1  . LEU B 1 2  ? -3.19800  -5.85800  -15.99400 1.000 4.12944  ? 2   LEU B CD1  1 
ATOM   184 C  CD2  . LEU B 1 2  ? -4.08600  -8.18100  -16.21300 1.000 4.20050  ? 2   LEU B CD2  1 
ATOM   185 H  H    . LEU B 1 2  ? -0.45400  -7.86500  -12.85300 1.000 3.19000  ? 2   LEU B H    1 
ATOM   186 H  HA   . LEU B 1 2  ? -1.46800  -5.98600  -13.71800 1.000 3.20000  ? 2   LEU B HA   1 
ATOM   187 H  HB2  . LEU B 1 2  ? -1.79200  -7.90600  -14.94900 1.000 3.57000  ? 2   LEU B HB2  1 
ATOM   188 H  HB3  . LEU B 1 2  ? -2.87100  -8.43800  -13.91100 1.000 3.57000  ? 2   LEU B HB3  1 
ATOM   189 H  HG   . LEU B 1 2  ? -4.39300  -6.86000  -14.69000 1.000 4.33000  ? 2   LEU B HG   1 
ATOM   190 H  HD11 . LEU B 1 2  ? -3.91600  -5.56900  -16.57900 1.000 4.96000  ? 2   LEU B HD11 1 
ATOM   191 H  HD12 . LEU B 1 2  ? -2.99500  -5.16200  -15.35100 1.000 4.96000  ? 2   LEU B HD12 1 
ATOM   192 H  HD13 . LEU B 1 2  ? -2.40800  -6.06500  -16.51800 1.000 4.96000  ? 2   LEU B HD13 1 
ATOM   193 H  HD21 . LEU B 1 2  ? -4.78500  -7.82200  -16.78200 1.000 5.04000  ? 2   LEU B HD21 1 
ATOM   194 H  HD22 . LEU B 1 2  ? -3.32800  -8.45400  -16.75300 1.000 5.04000  ? 2   LEU B HD22 1 
ATOM   195 H  HD23 . LEU B 1 2  ? -4.42500  -8.93900  -15.71100 1.000 5.04000  ? 2   LEU B HD23 1 
HETATM 196 N  N    . AIB B 1 3  ? -3.88400  -6.80800  -11.79200 1.000 2.79507  ? 3   AIB B N    1 
HETATM 197 C  CA   . AIB B 1 3  ? -5.09600  -6.29200  -11.16200 1.000 3.16091  ? 3   AIB B CA   1 
HETATM 198 C  C    . AIB B 1 3  ? -4.78000  -5.01500  -10.38700 1.000 3.13985  ? 3   AIB B C    1 
HETATM 199 O  O    . AIB B 1 3  ? -5.43100  -3.98000  -10.55800 1.000 3.29776  ? 3   AIB B O    1 
HETATM 200 C  CB1  . AIB B 1 3  ? -5.65500  -7.31600  -10.16100 1.000 3.30829  ? 3   AIB B CB1  1 
HETATM 201 C  CB2  . AIB B 1 3  ? -6.15000  -6.03100  -12.23700 1.000 3.38198  ? 3   AIB B CB2  1 
HETATM 202 H  H    . AIB B 1 3  ? -3.71700  -7.63300  -11.61800 1.000 3.36000  ? 3   AIB B H    1 
HETATM 203 H  HB11 . AIB B 1 3  ? -6.46400  -6.99700  -9.73300  1.000 3.97000  ? 3   AIB B HB11 1 
HETATM 204 H  HB12 . AIB B 1 3  ? -5.87400  -8.15800  -10.59100 1.000 3.97000  ? 3   AIB B HB12 1 
HETATM 205 H  HB13 . AIB B 1 3  ? -5.01900  -7.51500  -9.45600  1.000 3.97000  ? 3   AIB B HB13 1 
HETATM 206 H  HB21 . AIB B 1 3  ? -6.95100  -5.63300  -11.86200 1.000 4.06000  ? 3   AIB B HB21 1 
HETATM 207 H  HB22 . AIB B 1 3  ? -5.82200  -5.42700  -12.92100 1.000 4.06000  ? 3   AIB B HB22 1 
HETATM 208 H  HB23 . AIB B 1 3  ? -6.41700  -6.85100  -12.68200 1.000 4.06000  ? 3   AIB B HB23 1 
ATOM   209 N  N    . GLU B 1 4  ? -3.76600  -5.08300  -9.53500  1.000 3.11353  ? 4   GLU B N    1 
ATOM   210 C  CA   . GLU B 1 4  ? -3.46100  -3.95400  -8.67200  1.000 3.25829  ? 4   GLU B CA   1 
ATOM   211 C  C    . GLU B 1 4  ? -3.01300  -2.74400  -9.49200  1.000 2.93719  ? 4   GLU B C    1 
ATOM   212 O  O    . GLU B 1 4  ? -3.45600  -1.62300  -9.23400  1.000 3.07405  ? 4   GLU B O    1 
ATOM   213 C  CB   . GLU B 1 4  ? -2.39300  -4.32500  -7.64300  1.000 4.38210  ? 4   GLU B CB   1 
ATOM   214 C  CG   . GLU B 1 4  ? -2.14400  -3.23400  -6.60700  1.000 5.13746  ? 4   GLU B CG   1 
ATOM   215 C  CD   . GLU B 1 4  ? -0.68200  -3.14600  -6.19900  1.000 5.34011  ? 4   GLU B CD   1 
ATOM   216 O  OE1  . GLU B 1 4  ? -0.14900  -4.14700  -5.66900  1.000 5.71121  ? 4   GLU B OE1  1 
ATOM   217 O  OE2  . GLU B 1 4  ? -0.06100  -2.08000  -6.43300  1.000 6.02441  ? 4   GLU B OE2  1 
ATOM   218 H  H    . GLU B 1 4  ? -3.24800  -5.76300  -9.44000  1.000 3.74000  ? 4   GLU B H    1 
ATOM   219 H  HA   . GLU B 1 4  ? -4.26300  -3.70800  -8.18500  1.000 3.91000  ? 4   GLU B HA   1 
ATOM   220 H  HB2  . GLU B 1 4  ? -2.67700  -5.12300  -7.17100  1.000 5.26000  ? 4   GLU B HB2  1 
ATOM   221 H  HB3  . GLU B 1 4  ? -1.55700  -4.49200  -8.10600  1.000 5.26000  ? 4   GLU B HB3  1 
ATOM   222 H  HG2  . GLU B 1 4  ? -2.40600  -2.37700  -6.97900  1.000 6.16000  ? 4   GLU B HG2  1 
ATOM   223 H  HG3  . GLU B 1 4  ? -2.66700  -3.42500  -5.81300  1.000 6.16000  ? 4   GLU B HG3  1 
HETATM 224 N  N    . AIB B 1 5  ? -2.12400  -2.96400  -10.45900 1.000 2.69769  ? 5   AIB B N    1 
HETATM 225 C  CA   . AIB B 1 5  ? -1.62600  -1.88100  -11.30500 1.000 2.68190  ? 5   AIB B CA   1 
HETATM 226 C  C    . AIB B 1 5  ? -2.79500  -1.13900  -11.95100 1.000 2.68716  ? 5   AIB B C    1 
HETATM 227 O  O    . AIB B 1 5  ? -2.84800  0.09300   -11.96300 1.000 2.90035  ? 5   AIB B O    1 
HETATM 228 C  CB1  . AIB B 1 5  ? -0.78200  -2.45100  -12.45000 1.000 2.83718  ? 5   AIB B CB1  1 
HETATM 229 C  CB2  . AIB B 1 5  ? -0.76900  -0.94300  -10.46600 1.000 2.97667  ? 5   AIB B CB2  1 
HETATM 230 H  H    . AIB B 1 5  ? -1.79200  -3.73600  -10.64600 1.000 3.24000  ? 5   AIB B H    1 
HETATM 231 H  HB11 . AIB B 1 5  ? -0.48700  -1.75700  -13.06000 1.000 3.41000  ? 5   AIB B HB11 1 
HETATM 232 H  HB12 . AIB B 1 5  ? 0.01400   -2.89900  -12.12400 1.000 3.41000  ? 5   AIB B HB12 1 
HETATM 233 H  HB13 . AIB B 1 5  ? -1.27700  -3.09900  -12.97600 1.000 3.41000  ? 5   AIB B HB13 1 
HETATM 234 H  HB21 . AIB B 1 5  ? -0.38300  -0.23500  -11.00600 1.000 3.57000  ? 5   AIB B HB21 1 
HETATM 235 H  HB22 . AIB B 1 5  ? -1.28500  -0.52000  -9.76300  1.000 3.57000  ? 5   AIB B HB22 1 
HETATM 236 H  HB23 . AIB B 1 5  ? -0.03500  -1.41300  -10.04100 1.000 3.57000  ? 5   AIB B HB23 1 
ATOM   237 N  N    . LEU B 1 6  ? -3.73000  -1.90300  -12.49700 1.000 2.45293  ? 6   LEU B N    1 
ATOM   238 C  CA   . LEU B 1 6  ? -4.89300  -1.32900  -13.15300 1.000 2.60558  ? 6   LEU B CA   1 
ATOM   239 C  C    . LEU B 1 6  ? -5.72300  -0.52000  -12.16800 1.000 2.63716  ? 6   LEU B C    1 
ATOM   240 O  O    . LEU B 1 6  ? -6.15200  0.59400   -12.47000 1.000 2.81876  ? 6   LEU B O    1 
ATOM   241 C  CB   . LEU B 1 6  ? -5.73900  -2.43900  -13.76600 1.000 3.01615  ? 6   LEU B CB   1 
ATOM   242 C  CG   . LEU B 1 6  ? -7.07400  -2.01200  -14.37000 1.000 3.42409  ? 6   LEU B CG   1 
ATOM   243 C  CD1  . LEU B 1 6  ? -6.88900  -1.01800  -15.51200 1.000 3.69518  ? 6   LEU B CD1  1 
ATOM   244 C  CD2  . LEU B 1 6  ? -7.81500  -3.24100  -14.83500 1.000 4.03206  ? 6   LEU B CD2  1 
ATOM   245 H  H    . LEU B 1 6  ? -3.71400  -2.76300  -12.50100 1.000 2.94000  ? 6   LEU B H    1 
ATOM   246 H  HA   . LEU B 1 6  ? -4.60800  -0.73200  -13.86300 1.000 3.13000  ? 6   LEU B HA   1 
ATOM   247 H  HB2  . LEU B 1 6  ? -5.22300  -2.85500  -14.47500 1.000 3.62000  ? 6   LEU B HB2  1 
ATOM   248 H  HB3  . LEU B 1 6  ? -5.93300  -3.08900  -13.07300 1.000 3.62000  ? 6   LEU B HB3  1 
ATOM   249 H  HG   . LEU B 1 6  ? -7.60000  -1.55500  -13.69600 1.000 4.11000  ? 6   LEU B HG   1 
ATOM   250 H  HD11 . LEU B 1 6  ? -7.75700  -0.80500  -15.88900 1.000 4.44000  ? 6   LEU B HD11 1 
ATOM   251 H  HD12 . LEU B 1 6  ? -6.47200  -0.21300  -15.16500 1.000 4.44000  ? 6   LEU B HD12 1 
ATOM   252 H  HD13 . LEU B 1 6  ? -6.32300  -1.41800  -16.19000 1.000 4.44000  ? 6   LEU B HD13 1 
ATOM   253 H  HD21 . LEU B 1 6  ? -8.66300  -2.97200  -15.22100 1.000 4.84000  ? 6   LEU B HD21 1 
ATOM   254 H  HD22 . LEU B 1 6  ? -7.27900  -3.69900  -15.50200 1.000 4.84000  ? 6   LEU B HD22 1 
ATOM   255 H  HD23 . LEU B 1 6  ? -7.96700  -3.82400  -14.07600 1.000 4.84000  ? 6   LEU B HD23 1 
ATOM   256 N  N    . HIS B 1 7  ? -5.96300  -1.08300  -10.98400 1.000 2.58978  ? 7   HIS B N    1 
ATOM   257 C  CA   . HIS B 1 7  ? -6.77000  -0.36300  -10.00600 1.000 2.76349  ? 7   HIS B CA   1 
ATOM   258 C  C    . HIS B 1 7  ? -6.12600  0.96500   -9.63200  1.000 3.01089  ? 7   HIS B C    1 
ATOM   259 O  O    . HIS B 1 7  ? -6.81500  1.98200   -9.51500  1.000 3.28197  ? 7   HIS B O    1 
ATOM   260 C  CB   . HIS B 1 7  ? -6.98500  -1.20300  -8.75500  1.000 2.83192  ? 7   HIS B CB   1 
ATOM   261 C  CG   . HIS B 1 7  ? -7.82400  -2.41700  -8.97100  1.000 2.95299  ? 7   HIS B CG   1 
ATOM   262 N  ND1  . HIS B 1 7  ? -8.36900  -3.12300  -7.92000  1.000 3.65307  ? 7   HIS B ND1  1 
ATOM   263 C  CD2  . HIS B 1 7  ? -8.21000  -3.05700  -10.10100 1.000 2.84245  ? 7   HIS B CD2  1 
ATOM   264 C  CE1  . HIS B 1 7  ? -9.04700  -4.15100  -8.39500  1.000 3.59254  ? 7   HIS B CE1  1 
ATOM   265 N  NE2  . HIS B 1 7  ? -8.97000  -4.13300  -9.71400  1.000 3.11879  ? 7   HIS B NE2  1 
ATOM   266 H  H    . HIS B 1 7  ? -5.68000  -1.85400  -10.73200 1.000 3.11000  ? 7   HIS B H    1 
ATOM   267 H  HA   . HIS B 1 7  ? -7.63800  -0.19100  -10.40300 1.000 3.32000  ? 7   HIS B HA   1 
ATOM   268 H  HB2  . HIS B 1 7  ? -6.12100  -1.49800  -8.42600  1.000 3.40000  ? 7   HIS B HB2  1 
ATOM   269 H  HB3  . HIS B 1 7  ? -7.42500  -0.65600  -8.08600  1.000 3.40000  ? 7   HIS B HB3  1 
ATOM   270 H  HD2  . HIS B 1 7  ? -8.00100  -2.81300  -10.97300 1.000 3.41000  ? 7   HIS B HD2  1 
ATOM   271 H  HE1  . HIS B 1 7  ? -9.50400  -4.78200  -7.88700  1.000 4.31000  ? 7   HIS B HE1  1 
ATOM   272 H  HE2  . HIS B 1 7  ? -9.33600  -4.70300  -10.24400 1.000 3.75000  ? 7   HIS B HE2  1 
ATOM   273 N  N    . SER B 1 8  ? -4.81100  0.98100   -9.43500  1.000 3.03721  ? 8   SER B N    1 
ATOM   274 C  CA   . SER B 1 8  ? -4.14500  2.22400   -9.06400  1.000 3.26092  ? 8   SER B CA   1 
ATOM   275 C  C    . SER B 1 8  ? -4.15000  3.22600   -10.21200 1.000 3.24513  ? 8   SER B C    1 
ATOM   276 O  O    . SER B 1 8  ? -4.40500  4.41100   -10.00100 1.000 3.38198  ? 8   SER B O    1 
ATOM   277 C  CB   . SER B 1 8  ? -2.72200  1.95900   -8.59800  1.000 4.30315  ? 8   SER B CB   1 
ATOM   278 O  OG   . SER B 1 8  ? -2.73800  1.23300   -7.38600  1.000 5.37696  ? 8   SER B OG   1 
ATOM   279 H  H    . SER B 1 8  ? -4.29300  0.29900   -9.50900  1.000 3.65000  ? 8   SER B H    1 
ATOM   280 H  HA   . SER B 1 8  ? -4.62800  2.62300   -8.32300  1.000 3.91000  ? 8   SER B HA   1 
ATOM   281 H  HB2  . SER B 1 8  ? -2.25600  1.44200   -9.27400  1.000 5.16000  ? 8   SER B HB2  1 
ATOM   282 H  HB3  . SER B 1 8  ? -2.26900  2.80600   -8.45700  1.000 5.16000  ? 8   SER B HB3  1 
ATOM   283 H  HG   . SER B 1 8  ? -1.95300  1.11200   -7.11300  1.000 6.46000  ? 8   SER B HG   1 
HETATM 284 N  N    . AIB B 1 9  ? -3.87700  2.74900   -11.42100 1.000 3.03194  ? 9   AIB B N    1 
HETATM 285 C  CA   . AIB B 1 9  ? -3.88100  3.59700   -12.60900 1.000 3.06616  ? 9   AIB B CA   1 
HETATM 286 C  C    . AIB B 1 9  ? -5.23400  4.29300   -12.75600 1.000 3.05563  ? 9   AIB B C    1 
HETATM 287 O  O    . AIB B 1 9  ? -5.31000  5.44300   -13.19400 1.000 3.07932  ? 9   AIB B O    1 
HETATM 288 C  CB1  . AIB B 1 9  ? -3.68800  2.72100   -13.85900 1.000 3.20565  ? 9   AIB B CB1  1 
HETATM 289 C  CB2  . AIB B 1 9  ? -2.74100  4.61300   -12.53000 1.000 3.35040  ? 9   AIB B CB2  1 
HETATM 290 H  H    . AIB B 1 9  ? -3.68400  1.92600   -11.58300 1.000 3.64000  ? 9   AIB B H    1 
HETATM 291 H  HB11 . AIB B 1 9  ? -3.66100  3.25100   -14.67100 1.000 3.85000  ? 9   AIB B HB11 1 
HETATM 292 H  HB12 . AIB B 1 9  ? -2.86000  2.21700   -13.82200 1.000 3.85000  ? 9   AIB B HB12 1 
HETATM 293 H  HB13 . AIB B 1 9  ? -4.40700  2.07800   -13.96400 1.000 3.85000  ? 9   AIB B HB13 1 
HETATM 294 H  HB21 . AIB B 1 9  ? -2.88200  5.25300   -11.81500 1.000 4.02000  ? 9   AIB B HB21 1 
HETATM 295 H  HB22 . AIB B 1 9  ? -1.88800  4.18000   -12.36400 1.000 4.02000  ? 9   AIB B HB22 1 
HETATM 296 H  HB23 . AIB B 1 9  ? -2.65300  5.11600   -13.35400 1.000 4.02000  ? 9   AIB B HB23 1 
ATOM   297 N  N    . LEU B 1 10 ? -6.30100  3.58800   -12.39000 1.000 2.67137  ? 10  LEU B N    1 
ATOM   298 C  CA   . LEU B 1 10 ? -7.65500  4.10700   -12.55500 1.000 2.87666  ? 10  LEU B CA   1 
ATOM   299 C  C    . LEU B 1 10 ? -8.02900  5.14200   -11.51100 1.000 3.13195  ? 10  LEU B C    1 
ATOM   300 O  O    . LEU B 1 10 ? -9.06200  5.79500   -11.62200 1.000 3.30566  ? 10  LEU B O    1 
ATOM   301 C  CB   . LEU B 1 10 ? -8.66900  2.97000   -12.51500 1.000 3.00036  ? 10  LEU B CB   1 
ATOM   302 C  CG   . LEU B 1 10 ? -8.72300  2.12100   -13.78400 1.000 3.21618  ? 10  LEU B CG   1 
ATOM   303 C  CD1  . LEU B 1 10 ? -9.50200  0.85300   -13.51600 1.000 3.39251  ? 10  LEU B CD1  1 
ATOM   304 C  CD2  . LEU B 1 10 ? -9.33700  2.90200   -14.94200 1.000 4.08733  ? 10  LEU B CD2  1 
ATOM   305 H  H    . LEU B 1 10 ? -6.26700  2.80300   -12.04000 1.000 3.21000  ? 10  LEU B H    1 
ATOM   306 H  HA   . LEU B 1 10 ? -7.69000  4.54500   -13.42000 1.000 3.45000  ? 10  LEU B HA   1 
ATOM   307 H  HB2  . LEU B 1 10 ? -8.44300  2.38100   -11.77800 1.000 3.60000  ? 10  LEU B HB2  1 
ATOM   308 H  HB3  . LEU B 1 10 ? -9.55100  3.34900   -12.37900 1.000 3.60000  ? 10  LEU B HB3  1 
ATOM   309 H  HG   . LEU B 1 10 ? -7.82000  1.88100   -14.04800 1.000 3.86000  ? 10  LEU B HG   1 
ATOM   310 H  HD11 . LEU B 1 10 ? -9.50200  0.30700   -14.31800 1.000 4.07000  ? 10  LEU B HD11 1 
ATOM   311 H  HD12 . LEU B 1 10 ? -9.07900  0.37100   -12.78800 1.000 4.07000  ? 10  LEU B HD12 1 
ATOM   312 H  HD13 . LEU B 1 10 ? -10.41200 1.08600   -13.27500 1.000 4.07000  ? 10  LEU B HD13 1 
ATOM   313 H  HD21 . LEU B 1 10 ? -9.33900  2.34300   -15.73400 1.000 4.91000  ? 10  LEU B HD21 1 
ATOM   314 H  HD22 . LEU B 1 10 ? -10.24600 3.14900   -14.70900 1.000 4.91000  ? 10  LEU B HD22 1 
ATOM   315 H  HD23 . LEU B 1 10 ? -8.80900  3.69900   -15.10100 1.000 4.91000  ? 10  LEU B HD23 1 
HETATM 316 N  N    . NH2 B 1 11 ? -7.18800  5.33000   -10.37600 1.000 3.47936  ? 11  NH2 B N    1 
HETATM 317 H  HN1  . NH2 B 1 11 ? -6.95000  4.54000   -10.04400 1.000 4.18000  ? 11  NH2 B HN1  1 
HETATM 318 H  HN2  . NH2 B 1 11 ? -6.50600  5.87600   -10.20900 1.000 4.18000  ? 11  NH2 B HN2  1 
HETATM 319 CU CU   . CU  C 2 .  ? 1.81400   -2.44300  -6.04600  1.000 4.18471  ? 101 CU  B CU   1 
HETATM 320 O  O    . HOH D 3 .  ? -4.01100  -8.25800  -6.78200  1.000 11.66456 ? 101 HOH A O    1 
HETATM 321 O  O    . HOH D 3 .  ? -5.96400  -11.13100 -4.76200  1.000 10.16174 ? 102 HOH A O    1 
HETATM 322 O  O    . HOH D 3 .  ? -11.94400 -10.13900 -2.36800  1.000 15.87296 ? 103 HOH A O    1 
HETATM 323 O  O    . HOH D 3 .  ? -5.65500  -4.85900  -6.07600  1.000 11.60929 ? 104 HOH A O    1 
HETATM 324 O  O    . HOH D 3 .  ? -4.15500  2.17600   -3.00400  1.000 9.32217  ? 105 HOH A O    1 
HETATM 325 O  O    A HOH D 3 .  ? -0.31500  -7.60600  -2.78300  0.510 5.15325  ? 106 HOH A O    1 
HETATM 326 O  O    B HOH D 3 .  ? 0.03600   -8.37400  -3.62200  0.490 14.28592 ? 106 HOH A O    1 
HETATM 327 O  O    . HOH E 3 .  ? -1.16200  -6.39600  -4.99900  1.000 6.28233  ? 201 HOH B O    1 
HETATM 328 O  O    . HOH E 3 .  ? -0.14300  0.59200   -7.02900  1.000 9.00634  ? 202 HOH B O    1 
HETATM 329 O  O    A HOH E 3 .  ? -3.79500  5.96900   -7.72800  0.520 9.71432  ? 203 HOH B O    1 
HETATM 330 O  O    B HOH E 3 .  ? -4.69600  5.34400   -7.33100  0.480 15.94665 ? 203 HOH B O    1 
HETATM 331 O  O    . HOH E 3 .  ? -3.20300  3.12600   -5.27700  1.000 18.40221 ? 204 HOH B O    1 
HETATM 332 O  O    . HOH E 3 .  ? -7.60100  7.79200   -8.79700  1.000 4.47422  ? 205 HOH B O    1 
HETATM 333 O  O    . HOH E 3 .  ? -10.68700 4.50700   -9.51200  1.000 5.87176  ? 206 HOH B O    1 
HETATM 334 O  O    . HOH E 3 .  ? -7.55900  4.57600   -6.64400  1.000 24.67664 ? 207 HOH B O    1 
HETATM 335 O  O    A HOH E 3 .  ? 0.82500   1.97600   -9.21300  0.540 6.44025  ? 208 HOH B O    1 
HETATM 336 O  O    B HOH E 3 .  ? 1.39500   2.76800   -8.27000  0.460 10.50126 ? 208 HOH B O    1 
HETATM 337 O  O    . HOH E 3 .  ? 0.83500   1.94800   -4.91900  1.000 16.59936 ? 209 HOH B O    1 
HETATM 338 O  O    . HOH E 3 .  ? -1.09700  5.72000   -7.17700  1.000 9.74591  ? 210 HOH B O    1 
HETATM 339 O  O    . HOH E 3 .  ? -5.23000  8.24900   -7.41700  1.000 8.43259  ? 211 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  ? 0.03690 0.04120 0.04730 -0.00010 0.00440  0.00290  1   ACE A C   
2   O  O   . ACE A 1  ? 0.04860 0.03680 0.05010 -0.00630 0.00760  -0.00180 1   ACE A O   
7   N  N   . LEU A 2  ? 0.03550 0.03670 0.04170 -0.00490 0.00130  0.00230  2   LEU A N   
8   C  CA  . LEU A 2  ? 0.02880 0.03910 0.03880 -0.00340 -0.00170 0.00190  2   LEU A CA  
9   C  C   . LEU A 2  ? 0.03480 0.03590 0.03910 -0.00710 -0.00080 -0.00370 2   LEU A C   
10  O  O   . LEU A 2  ? 0.03560 0.03370 0.04160 -0.00930 -0.00290 -0.00100 2   LEU A O   
11  C  CB  . LEU A 2  ? 0.03050 0.04810 0.04340 -0.00690 -0.00680 -0.00100 2   LEU A CB  
12  C  CG  . LEU A 2  ? 0.03700 0.06170 0.05230 -0.00790 -0.01120 -0.00060 2   LEU A CG  
13  C  CD1 . LEU A 2  ? 0.05180 0.07160 0.05740 -0.01300 -0.01180 -0.01140 2   LEU A CD1 
14  C  CD2 . LEU A 2  ? 0.05860 0.07380 0.06310 -0.01090 -0.02230 0.00540  2   LEU A CD2 
26  N  N   . AIB A 3  ? 0.03480 0.03650 0.04330 -0.00660 -0.00690 -0.00150 3   AIB A N   
27  C  CA  . AIB A 3  ? 0.03760 0.03710 0.05000 -0.00250 -0.00800 -0.00520 3   AIB A CA  
28  C  C   . AIB A 3  ? 0.03120 0.03870 0.04420 -0.00200 -0.00840 0.00150  3   AIB A C   
29  O  O   . AIB A 3  ? 0.03340 0.04070 0.04560 -0.00590 -0.00870 -0.00200 3   AIB A O   
30  C  CB1 . AIB A 3  ? 0.04670 0.03870 0.06020 -0.00170 -0.01050 -0.00390 3   AIB A CB1 
31  C  CB2 . AIB A 3  ? 0.04040 0.04060 0.05290 -0.00210 -0.00500 -0.00970 3   AIB A CB2 
39  N  N   . GLU A 4  ? 0.03990 0.04180 0.04230 -0.00820 -0.00360 0.00380  4   GLU A N   
40  C  CA  . GLU A 4  ? 0.04340 0.04890 0.03850 -0.00880 -0.00200 0.00160  4   GLU A CA  
41  C  C   . GLU A 4  ? 0.03790 0.04680 0.04050 -0.00870 0.00190  -0.00290 4   GLU A C   
42  O  O   . GLU A 4  ? 0.04640 0.04700 0.04540 -0.01580 0.00020  -0.00750 4   GLU A O   
43  C  CB  . GLU A 4  ? 0.07440 0.06730 0.04090 -0.02170 0.00020  0.00210  4   GLU A CB  
44  C  CG  . GLU A 4  ? 0.09260 0.07930 0.04280 -0.02350 -0.00210 0.00450  4   GLU A CG  
45  C  CD  . GLU A 4  ? 0.09190 0.07730 0.04280 -0.01850 -0.00460 0.00480  4   GLU A CD  
46  O  OE1 . GLU A 4  ? 0.08770 0.07550 0.03880 -0.00860 -0.00220 0.00160  4   GLU A OE1 
47  O  OE2 . GLU A 4  ? 0.10610 0.08350 0.04820 -0.01830 -0.00430 0.00080  4   GLU A OE2 
54  N  N   . AIB A 5  ? 0.03320 0.04240 0.04200 -0.00720 0.00170  -0.00260 5   AIB A N   
55  C  CA  . AIB A 5  ? 0.03220 0.04240 0.04490 -0.00640 0.00150  -0.00520 5   AIB A CA  
56  C  C   . AIB A 5  ? 0.02990 0.04010 0.04470 -0.00800 -0.00310 -0.00470 5   AIB A C   
57  O  O   . AIB A 5  ? 0.03530 0.03970 0.04810 -0.00570 0.00080  -0.00390 5   AIB A O   
58  C  CB1 . AIB A 5  ? 0.03500 0.04110 0.04780 -0.00820 0.00150  -0.00320 5   AIB A CB1 
59  C  CB2 . AIB A 5  ? 0.03710 0.05250 0.05240 -0.01090 0.00560  -0.01200 5   AIB A CB2 
67  N  N   . LEU A 6  ? 0.03060 0.03210 0.03950 -0.00730 0.00070  -0.00330 6   LEU A N   
68  C  CA  . LEU A 6  ? 0.02910 0.03640 0.04020 -0.00450 0.00050  -0.00070 6   LEU A CA  
69  C  C   . LEU A 6  ? 0.02830 0.03530 0.03770 -0.00330 0.00360  -0.00490 6   LEU A C   
70  O  O   . LEU A 6  ? 0.03850 0.03330 0.03850 -0.00820 0.00300  -0.00130 6   LEU A O   
71  C  CB  . LEU A 6  ? 0.02970 0.04160 0.04820 -0.00510 0.00220  -0.00220 6   LEU A CB  
72  C  CG  . LEU A 6  ? 0.04200 0.05510 0.05550 -0.00610 0.01040  -0.00440 6   LEU A CG  
73  C  CD1 . LEU A 6  ? 0.06620 0.06450 0.05480 -0.01610 0.01110  0.00370  6   LEU A CD1 
74  C  CD2 . LEU A 6  ? 0.05960 0.06300 0.06630 -0.01510 0.02290  -0.01340 6   LEU A CD2 
86  N  N   . HIS A 7  ? 0.02900 0.03650 0.03790 -0.00560 -0.00280 -0.00260 7   HIS A N   
87  C  CA  . HIS A 7  ? 0.03130 0.03590 0.03930 -0.00520 -0.00240 -0.00440 7   HIS A CA  
88  C  C   . HIS A 7  ? 0.03670 0.03610 0.04380 -0.00190 -0.00340 -0.00350 7   HIS A C   
89  O  O   . HIS A 7  ? 0.04530 0.04050 0.05370 -0.01180 -0.00330 -0.00920 7   HIS A O   
90  C  CB  . HIS A 7  ? 0.03110 0.03680 0.03780 -0.00370 -0.00030 -0.00180 7   HIS A CB  
91  C  CG  . HIS A 7  ? 0.03690 0.04150 0.03800 -0.00400 0.00250  0.00160  7   HIS A CG  
92  N  ND1 . HIS A 7  ? 0.07250 0.04670 0.04560 0.00080  0.01040  0.00120  7   HIS A ND1 
93  C  CD2 . HIS A 7  ? 0.03730 0.04350 0.04210 -0.00310 0.00110  0.00010  7   HIS A CD2 
94  C  CE1 . HIS A 7  ? 0.07950 0.04510 0.04860 0.00330  0.01120  0.00220  7   HIS A CE1 
95  N  NE2 . HIS A 7  ? 0.05570 0.04540 0.04730 -0.00070 0.01140  -0.00600 7   HIS A NE2 
103 N  N   . SER A 8  ? 0.03540 0.03590 0.04450 -0.00720 0.00040  -0.00440 8   SER A N   
104 C  CA  . SER A 8  ? 0.03990 0.03820 0.05040 -0.00220 -0.00130 -0.00640 8   SER A CA  
105 C  C   . SER A 8  ? 0.03530 0.03790 0.05450 -0.00150 -0.00250 -0.00700 8   SER A C   
106 O  O   . SER A 8  ? 0.05860 0.03670 0.05850 -0.00380 -0.00160 -0.00390 8   SER A O   
107 C  CB  . SER A 8  ? 0.04420 0.05000 0.05320 0.00260  0.00110  -0.00750 8   SER A CB  
108 O  OG  . SER A 8  ? 0.05170 0.05500 0.05700 0.00220  0.00550  -0.00550 8   SER A OG  
114 N  N   . AIB A 9  ? 0.03480 0.03790 0.05690 -0.00280 -0.00530 -0.00380 9   AIB A N   
115 C  CA  . AIB A 9  ? 0.04260 0.04020 0.06100 -0.00260 -0.00910 0.00130  9   AIB A CA  
116 C  C   . AIB A 9  ? 0.04400 0.03820 0.07020 -0.00420 -0.00690 0.00310  9   AIB A C   
117 O  O   . AIB A 9  ? 0.05640 0.03510 0.07190 -0.00420 -0.00940 0.00450  9   AIB A O   
118 C  CB1 . AIB A 9  ? 0.04960 0.04450 0.06100 -0.00820 -0.01050 0.00320  9   AIB A CB1 
119 C  CB2 . AIB A 9  ? 0.04750 0.04630 0.06920 0.00090  -0.00810 0.00060  9   AIB A CB2 
127 N  N   A LEU A 10 ? 0.03040 0.02830 0.06450 -0.00380 -0.00290 0.00570  10  LEU A N   
128 N  N   B LEU A 10 ? 0.05230 0.04910 0.07800 -0.00480 -0.00610 0.00030  10  LEU A N   
129 C  CA  A LEU A 10 ? 0.02960 0.03280 0.07240 -0.00620 -0.00460 0.00270  10  LEU A CA  
130 C  CA  B LEU A 10 ? 0.06340 0.06680 0.09090 -0.00310 -0.00640 -0.00670 10  LEU A CA  
131 C  C   A LEU A 10 ? 0.04120 0.03650 0.09230 -0.00670 -0.01460 -0.00600 10  LEU A C   
132 C  C   B LEU A 10 ? 0.07880 0.07160 0.10530 -0.01360 -0.00930 -0.00700 10  LEU A C   
133 O  O   A LEU A 10 ? 0.05360 0.03860 0.10070 -0.01300 -0.01500 -0.00360 10  LEU A O   
134 O  O   B LEU A 10 ? 0.07500 0.06720 0.10300 -0.01740 -0.01370 0.00810  10  LEU A O   
135 C  CB  A LEU A 10 ? 0.02090 0.03400 0.06190 -0.00270 -0.00030 0.00610  10  LEU A CB  
136 C  CB  B LEU A 10 ? 0.06820 0.07660 0.09290 -0.00360 -0.00380 -0.00990 10  LEU A CB  
137 C  CG  A LEU A 10 ? 0.02810 0.04860 0.05810 -0.00410 0.00430  -0.00110 10  LEU A CG  
138 C  CG  B LEU A 10 ? 0.07810 0.08530 0.09290 -0.00240 0.00080  -0.01640 10  LEU A CG  
139 C  CD1 A LEU A 10 ? 0.02720 0.05350 0.06130 -0.00360 -0.00060 -0.01070 10  LEU A CD1 
140 C  CD1 B LEU A 10 ? 0.08240 0.08900 0.09450 -0.00350 0.00080  -0.01920 10  LEU A CD1 
141 C  CD2 A LEU A 10 ? 0.05210 0.06090 0.05710 -0.00840 0.00720  0.00100  10  LEU A CD2 
142 C  CD2 B LEU A 10 ? 0.08770 0.08870 0.09280 -0.00520 0.00350  -0.01800 10  LEU A CD2 
165 N  N   A NH2 A 11 ? 0.06450 0.06110 0.10060 -0.02500 -0.00930 -0.02620 11  NH2 A N   
166 N  N   B NH2 A 11 ? 0.10600 0.08640 0.11550 -0.03110 -0.00450 -0.02130 11  NH2 A N   
171 C  C   . ACE B 1  ? 0.02750 0.03700 0.04670 0.00160  -0.00300 -0.00010 1   ACE B C   
172 O  O   . ACE B 1  ? 0.03560 0.03130 0.05270 0.00290  -0.00730 -0.00010 1   ACE B O   
177 N  N   . LEU B 2  ? 0.02470 0.03400 0.04230 0.00600  -0.00280 -0.00100 2   LEU B N   
178 C  CA  . LEU B 2  ? 0.02510 0.03270 0.04360 0.00190  -0.00430 0.00150  2   LEU B CA  
179 C  C   . LEU B 2  ? 0.02540 0.03230 0.04530 0.00240  -0.00770 0.00110  2   LEU B C   
180 O  O   . LEU B 2  ? 0.02820 0.03250 0.04940 0.00090  -0.00840 -0.00040 2   LEU B O   
181 C  CB  . LEU B 2  ? 0.02900 0.03930 0.04460 0.00010  -0.00190 0.00030  2   LEU B CB  
182 C  CG  . LEU B 2  ? 0.04100 0.04980 0.04620 0.00260  -0.00940 0.00200  2   LEU B CG  
183 C  CD1 . LEU B 2  ? 0.05590 0.05510 0.04590 0.00010  -0.01180 0.00520  2   LEU B CD1 
184 C  CD2 . LEU B 2  ? 0.04540 0.06270 0.05150 -0.00140 -0.01520 -0.00170 2   LEU B CD2 
196 N  N   . AIB B 3  ? 0.02890 0.02880 0.04850 0.00270  -0.00210 0.00390  3   AIB B N   
197 C  CA  . AIB B 3  ? 0.02980 0.03550 0.05480 0.00110  0.00520  0.00110  3   AIB B CA  
198 C  C   . AIB B 3  ? 0.03070 0.03730 0.05130 0.00510  0.00650  0.00460  3   AIB B C   
199 O  O   . AIB B 3  ? 0.03080 0.03790 0.05660 0.01220  0.00570  -0.00040 3   AIB B O   
200 C  CB1 . AIB B 3  ? 0.03270 0.03780 0.05520 0.00260  0.01010  0.00240  3   AIB B CB1 
201 C  CB2 . AIB B 3  ? 0.03040 0.03710 0.06100 -0.00040 0.00090  0.00030  3   AIB B CB2 
209 N  N   . GLU B 4  ? 0.03540 0.03600 0.04690 0.00680  0.00070  0.00440  4   GLU B N   
210 C  CA  . GLU B 4  ? 0.04100 0.03890 0.04390 0.00850  -0.00280 0.00370  4   GLU B CA  
211 C  C   . GLU B 4  ? 0.03090 0.03890 0.04180 0.00630  -0.00440 0.00230  4   GLU B C   
212 O  O   . GLU B 4  ? 0.03380 0.03780 0.04520 0.00630  -0.00280 -0.00150 4   GLU B O   
213 C  CB  . GLU B 4  ? 0.06910 0.04980 0.04760 0.00970  -0.00750 0.00020  4   GLU B CB  
214 C  CG  . GLU B 4  ? 0.08470 0.05880 0.05170 0.00780  -0.01280 0.00020  4   GLU B CG  
215 C  CD  . GLU B 4  ? 0.08170 0.06460 0.05660 -0.00710 -0.00640 -0.00160 4   GLU B CD  
216 O  OE1 . GLU B 4  ? 0.08130 0.07240 0.06330 0.00180  -0.01140 -0.00540 4   GLU B OE1 
217 O  OE2 . GLU B 4  ? 0.10120 0.06490 0.06280 -0.01620 -0.00590 0.00020  4   GLU B OE2 
224 N  N   . AIB B 5  ? 0.02730 0.03500 0.04020 0.00600  -0.00220 -0.00020 5   AIB B N   
225 C  CA  . AIB B 5  ? 0.02610 0.03510 0.04070 0.00260  -0.00350 0.00050  5   AIB B CA  
226 C  C   . AIB B 5  ? 0.02670 0.03430 0.04110 0.00030  -0.00180 -0.00070 5   AIB B C   
227 O  O   . AIB B 5  ? 0.03160 0.03390 0.04470 0.00120  -0.00460 -0.00350 5   AIB B O   
228 C  CB1 . AIB B 5  ? 0.02810 0.03800 0.04170 0.00520  -0.00460 0.00010  5   AIB B CB1 
229 C  CB2 . AIB B 5  ? 0.02910 0.03830 0.04570 -0.00060 -0.00160 0.00050  5   AIB B CB2 
237 N  N   . LEU B 6  ? 0.02450 0.03010 0.03860 0.00330  -0.00530 0.00060  6   LEU B N   
238 C  CA  . LEU B 6  ? 0.02560 0.03370 0.03970 0.00490  -0.00470 0.00110  6   LEU B CA  
239 C  C   . LEU B 6  ? 0.02410 0.03310 0.04300 0.00150  -0.00640 -0.00010 6   LEU B C   
240 O  O   . LEU B 6  ? 0.03100 0.02980 0.04630 0.00490  -0.00420 0.00300  6   LEU B O   
241 C  CB  . LEU B 6  ? 0.03150 0.04030 0.04280 0.00280  -0.00710 -0.00380 6   LEU B CB  
242 C  CG  . LEU B 6  ? 0.03440 0.04790 0.04780 0.00690  -0.01170 -0.00510 6   LEU B CG  
243 C  CD1 . LEU B 6  ? 0.03740 0.05480 0.04820 0.00450  -0.01700 -0.00080 6   LEU B CD1 
244 C  CD2 . LEU B 6  ? 0.04210 0.05580 0.05530 -0.00160 -0.01390 -0.00400 6   LEU B CD2 
256 N  N   . HIS B 7  ? 0.02490 0.03190 0.04160 0.00190  -0.00050 0.00090  7   HIS B N   
257 C  CA  . HIS B 7  ? 0.02820 0.03640 0.04040 0.00370  -0.00060 0.00080  7   HIS B CA  
258 C  C   . HIS B 7  ? 0.03340 0.03830 0.04270 0.00360  -0.00170 0.00160  7   HIS B C   
259 O  O   . HIS B 7  ? 0.03400 0.03600 0.05470 0.00410  0.00000  -0.00420 7   HIS B O   
260 C  CB  . HIS B 7  ? 0.03130 0.03950 0.03680 0.00070  -0.00190 0.00170  7   HIS B CB  
261 C  CG  . HIS B 7  ? 0.03230 0.04230 0.03760 -0.00020 0.00140  -0.00080 7   HIS B CG  
262 N  ND1 . HIS B 7  ? 0.05040 0.04570 0.04270 -0.00760 0.01030  -0.00330 7   HIS B ND1 
263 C  CD2 . HIS B 7  ? 0.02780 0.03820 0.04200 0.00390  -0.00040 -0.00240 7   HIS B CD2 
264 C  CE1 . HIS B 7  ? 0.04800 0.04190 0.04660 -0.00870 0.00870  -0.00020 7   HIS B CE1 
265 N  NE2 . HIS B 7  ? 0.03310 0.03820 0.04720 -0.00000 -0.00030 -0.00250 7   HIS B NE2 
273 N  N   . SER B 8  ? 0.03520 0.03750 0.04270 0.00040  -0.00310 -0.00080 8   SER B N   
274 C  CA  . SER B 8  ? 0.03510 0.04450 0.04430 -0.00530 -0.00600 -0.00070 8   SER B CA  
275 C  C   . SER B 8  ? 0.03400 0.03890 0.05040 -0.00400 -0.00160 -0.00430 8   SER B C   
276 O  O   . SER B 8  ? 0.03930 0.03390 0.05530 -0.00090 -0.00510 -0.00780 8   SER B O   
277 C  CB  . SER B 8  ? 0.05070 0.06690 0.04590 -0.01120 -0.01420 0.00700  8   SER B CB  
278 O  OG  . SER B 8  ? 0.06550 0.09060 0.04820 -0.01240 -0.02200 0.01480  8   SER B OG  
284 N  N   . AIB B 9  ? 0.03280 0.03520 0.04720 -0.00090 0.00140  -0.00070 9   AIB B N   
285 C  CA  . AIB B 9  ? 0.03180 0.03560 0.04910 0.00170  0.00270  0.00040  9   AIB B CA  
286 C  C   . AIB B 9  ? 0.03740 0.03100 0.04770 -0.00020 0.00080  0.00100  9   AIB B C   
287 O  O   . AIB B 9  ? 0.03300 0.03130 0.05270 0.00220  0.00360  0.00030  9   AIB B O   
288 C  CB1 . AIB B 9  ? 0.03410 0.03920 0.04850 0.00800  0.00610  -0.00010 9   AIB B CB1 
289 C  CB2 . AIB B 9  ? 0.03490 0.03670 0.05570 0.00240  0.00410  0.00070  9   AIB B CB2 
297 N  N   . LEU B 10 ? 0.02830 0.02790 0.04530 0.00090  -0.00060 0.00450  10  LEU B N   
298 C  CA  . LEU B 10 ? 0.03170 0.03150 0.04610 0.00230  0.00020  0.00450  10  LEU B CA  
299 C  C   . LEU B 10 ? 0.03220 0.03130 0.05550 -0.00160 0.00500  0.00420  10  LEU B C   
300 O  O   . LEU B 10 ? 0.02890 0.03170 0.06500 0.00330  0.00080  0.00330  10  LEU B O   
301 C  CB  . LEU B 10 ? 0.03030 0.04000 0.04370 0.00330  -0.00300 0.00370  10  LEU B CB  
302 C  CG  . LEU B 10 ? 0.02980 0.04610 0.04630 0.00910  -0.00720 -0.00030 10  LEU B CG  
303 C  CD1 . LEU B 10 ? 0.03070 0.04740 0.05080 0.00010  -0.00750 -0.00180 10  LEU B CD1 
304 C  CD2 . LEU B 10 ? 0.04830 0.05960 0.04740 0.00470  -0.00600 -0.00270 10  LEU B CD2 
316 N  N   . NH2 B 11 ? 0.03820 0.03540 0.05860 -0.00270 0.00200  0.00420  11  NH2 B N   
319 CU CU  . CU  C .  ? 0.06860 0.05500 0.03540 0.01010  0.00590  0.00760  101 CU  B CU  
320 O  O   . HOH D .  ? 0.15740 0.18790 0.09790 -0.09550 0.04490  -0.05260 101 HOH A O   
321 O  O   . HOH D .  ? 0.21070 0.11280 0.06260 -0.07260 0.00140  0.00150  102 HOH A O   
322 O  O   . HOH D .  ? 0.15000 0.15620 0.29690 -0.03290 -0.06170 0.02560  103 HOH A O   
323 O  O   . HOH D .  ? 0.12580 0.18520 0.13010 0.05370  0.05910  0.06630  104 HOH A O   
324 O  O   . HOH D .  ? 0.14420 0.09700 0.11300 -0.05570 0.00730  -0.03750 105 HOH A O   
325 O  O   A HOH D .  ? 0.04110 0.08550 0.06920 -0.00850 -0.00940 0.01620  106 HOH A O   
326 O  O   B HOH D .  ? 0.11880 0.21370 0.21030 -0.05780 -0.05030 0.07280  106 HOH A O   
327 O  O   . HOH E .  ? 0.05680 0.11450 0.06740 -0.00070 0.00120  -0.00320 201 HOH B O   
328 O  O   . HOH E .  ? 0.15160 0.08600 0.10460 0.00720  -0.01570 0.01600  202 HOH B O   
329 O  O   A HOH E .  ? 0.10970 0.13960 0.11980 0.06140  -0.05290 -0.06740 203 HOH B O   
330 O  O   B HOH E .  ? 0.24640 0.19290 0.16660 0.08640  -0.04000 -0.08530 203 HOH B O   
331 O  O   . HOH E .  ? 0.25090 0.32060 0.12770 -0.09110 0.00240  -0.05830 204 HOH B O   
332 O  O   . HOH E .  ? 0.06790 0.04710 0.05500 0.01730  -0.00500 -0.00190 205 HOH B O   
333 O  O   . HOH E .  ? 0.06100 0.06980 0.09230 0.00490  0.02000  0.01360  206 HOH B O   
334 O  O   . HOH E .  ? 0.32520 0.30930 0.30310 -0.05960 0.01070  0.13860  207 HOH B O   
335 O  O   A HOH E .  ? 0.03790 0.08350 0.12330 0.00370  0.01430  0.03080  208 HOH B O   
336 O  O   B HOH E .  ? 0.11590 0.13110 0.15200 0.05600  0.06520  0.07300  208 HOH B O   
337 O  O   . HOH E .  ? 0.27720 0.15400 0.19950 0.01770  0.04440  0.01540  209 HOH B O   
338 O  O   . HOH E .  ? 0.11540 0.15350 0.10140 -0.02600 0.01430  -0.01750 210 HOH B O   
339 O  O   . HOH E .  ? 0.10920 0.10400 0.10720 -0.03210 0.03450  -0.04300 211 HOH B O   
# 
