data_6DR4
# 
_entry.id   6DR4 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    4.073 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
loop_
_database_2.database_id 
_database_2.database_code 
PDB   6DR4         
WWPDB D_1000235103 
# 
_pdbx_database_status.status_code                     AUTH 
_pdbx_database_status.status_code_sf                  AUTH 
_pdbx_database_status.status_code_mr                  ? 
_pdbx_database_status.entry_id                        6DR4 
_pdbx_database_status.recvd_initial_deposition_date   2018-06-11 
_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.methods_development_category    ? 
_pdbx_database_status.pdb_format_compatible           Y 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
_audit_author.identifier_ORCID 
'Salveson, P.J.' 1 0000-0003-0962-6010 
'Nowick, J.S.'   2 0000-0002-2273-1029 
# 
_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                   ? 
_citation.database_id_Medline       ? 
_citation.details                   ? 
_citation.id                        primary 
_citation.journal_abbrev            'To Be Published' 
_citation.journal_id_ASTM           ? 
_citation.journal_id_CSD            0353 
_citation.journal_id_ISSN           ? 
_citation.journal_full              ? 
_citation.journal_issue             ? 
_citation.journal_volume            ? 
_citation.language                  ? 
_citation.page_first                ? 
_citation.page_last                 ? 
_citation.title                     
'X-ray crystallographic structure of a covalent trimer derived from A-beta 17_36 containing the I31V point mutation' 
_citation.year                      ? 
_citation.database_id_CSD           ? 
_citation.pdbx_database_id_DOI      ? 
_citation.pdbx_database_id_PubMed   ? 
_citation.unpublished_flag          ? 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
primary 'Salveson, P.J.' 1 
primary 'Nowick, J.S.'   2 
# 
_cell.angle_alpha                  90.00 
_cell.angle_alpha_esd              ? 
_cell.angle_beta                   90.00 
_cell.angle_beta_esd               ? 
_cell.angle_gamma                  120.00 
_cell.angle_gamma_esd              ? 
_cell.entry_id                     6DR4 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     57.685 
_cell.length_a_esd                 ? 
_cell.length_b                     57.685 
_cell.length_b_esd                 ? 
_cell.length_c                     94.683 
_cell.length_c_esd                 ? 
_cell.volume                       ? 
_cell.volume_esd                   ? 
_cell.Z_PDB                        48 
_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             ? 
# 
_symmetry.entry_id                         6DR4 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                182 
_symmetry.space_group_name_Hall            ? 
_symmetry.space_group_name_H-M             'P 63 2 2' 
_symmetry.pdbx_full_space_group_name_H-M   ? 
# 
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 ORN-CYS-VAL-PHE-MEA-CYS-GLU-ASP-ORN-ALA-VAL-ILE-GLY-LEU-ORN-VAL 1771.152 4  ? ? ? ? 
2 non-polymer syn HEXANE-1,6-DIOL                                                 118.174  3  ? ? ? ? 
3 water       nat water                                                           18.015   20 ? ? ? ? 
# 
_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       '(ORN)CVF(MEA)CED(ORN)AVIGL(ORN)V' 
_entity_poly.pdbx_seq_one_letter_code_can   ACVFFCEDAAVIGLAV 
_entity_poly.pdbx_strand_id                 A,C,B,D 
_entity_poly.pdbx_target_identifier         ? 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1  ORN n 
1 2  CYS n 
1 3  VAL n 
1 4  PHE n 
1 5  MEA n 
1 6  CYS n 
1 7  GLU n 
1 8  ASP n 
1 9  ORN n 
1 10 ALA n 
1 11 VAL n 
1 12 ILE n 
1 13 GLY n 
1 14 LEU n 
1 15 ORN n 
1 16 VAL 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       16 
_pdbx_entity_src_syn.organism_scientific    'Homo sapiens' 
_pdbx_entity_src_syn.organism_common_name   Human 
_pdbx_entity_src_syn.ncbi_taxonomy_id       9606 
_pdbx_entity_src_syn.details                ? 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    PDB 
_struct_ref.db_code                    6DR4 
_struct_ref.pdbx_db_accession          6DR4 
_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 6DR4 A 1 ? 16 ? 6DR4 1 ? 16 ? 1 16 
2 1 6DR4 C 1 ? 16 ? 6DR4 1 ? 16 ? 1 16 
3 1 6DR4 B 1 ? 16 ? 6DR4 1 ? 16 ? 1 16 
4 1 6DR4 D 1 ? 16 ? 6DR4 1 ? 16 ? 1 16 
# 
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 
ALA 'L-peptide linking' y ALANINE               ? 'C3 H7 N O2'   89.093  
ASP 'L-peptide linking' y 'ASPARTIC ACID'       ? 'C4 H7 N O4'   133.103 
CYS 'L-peptide linking' y CYSTEINE              ? 'C3 H7 N O2 S' 121.158 
GLU 'L-peptide linking' y 'GLUTAMIC ACID'       ? 'C5 H9 N O4'   147.129 
GLY 'peptide linking'   y GLYCINE               ? 'C2 H5 N O2'   75.067  
HEZ non-polymer         . HEXANE-1,6-DIOL       ? 'C6 H14 O2'    118.174 
HOH non-polymer         . WATER                 ? 'H2 O'         18.015  
ILE 'L-peptide linking' y ISOLEUCINE            ? 'C6 H13 N O2'  131.173 
LEU 'L-peptide linking' y LEUCINE               ? 'C6 H13 N O2'  131.173 
MEA 'L-peptide linking' n N-METHYLPHENYLALANINE ? 'C10 H13 N O2' 179.216 
ORN 'L-peptide linking' n L-ornithine           ? 'C5 H12 N2 O2' 132.161 
PHE 'L-peptide linking' y PHENYLALANINE         ? 'C9 H11 N O2'  165.189 
VAL 'L-peptide linking' y VALINE                ? 'C5 H11 N O2'  117.146 
# 
_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                   6DR4 
_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            3.21 
_exptl_crystal.density_method              ? 
_exptl_crystal.density_percent_sol         61.68 
_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_grow.apparatus       ? 
_exptl_crystal_grow.atmosphere      ? 
_exptl_crystal_grow.crystal_id      1 
_exptl_crystal_grow.details         ? 
_exptl_crystal_grow.method          'VAPOR DIFFUSION, HANGING DROP' 
_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            296.15 
_exptl_crystal_grow.temp_details    ? 
_exptl_crystal_grow.temp_esd        ? 
_exptl_crystal_grow.time            ? 
_exptl_crystal_grow.pdbx_details    '0.1 M tirs pH 9.0, 0.2 M magnesium chloride, 2.7 M 1,6-hexanediol' 
_exptl_crystal_grow.pdbx_pH_range   ? 
# 
_diffrn.ambient_environment    ? 
_diffrn.ambient_temp           123 
_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_detector.details                      ? 
_diffrn_detector.detector                     CCD 
_diffrn_detector.diffrn_id                    1 
_diffrn_detector.type                         'RIGAKU SATURN 92' 
_diffrn_detector.area_resol_mean              ? 
_diffrn_detector.dtime                        ? 
_diffrn_detector.pdbx_frames_total            ? 
_diffrn_detector.pdbx_collection_time_total   ? 
_diffrn_detector.pdbx_collection_date         2018-05-02 
# 
_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   1.54 
_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                      'ROTATING ANODE' 
_diffrn_source.target                      ? 
_diffrn_source.type                        'RIGAKU MICROMAX-007 HF' 
_diffrn_source.voltage                     ? 
_diffrn_source.take-off_angle              ? 
_diffrn_source.pdbx_wavelength_list        1.54 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   ? 
_diffrn_source.pdbx_synchrotron_site       ? 
# 
_reflns.B_iso_Wilson_estimate            ? 
_reflns.entry_id                         6DR4 
_reflns.data_reduction_details           ? 
_reflns.data_reduction_method            ? 
_reflns.d_resolution_high                2.1 
_reflns.d_resolution_low                 47.34 
_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                       5880 
_reflns.observed_criterion               ? 
_reflns.observed_criterion_F_max         ? 
_reflns.observed_criterion_F_min         ? 
_reflns.observed_criterion_I_max         ? 
_reflns.observed_criterion_I_min         ? 
_reflns.observed_criterion_sigma_F       ? 
_reflns.observed_criterion_sigma_I       ? 
_reflns.percent_possible_obs             99.9 
_reflns.R_free_details                   ? 
_reflns.Rmerge_F_all                     ? 
_reflns.Rmerge_F_obs                     ? 
_reflns.Friedel_coverage                 ? 
_reflns.number_gt                        ? 
_reflns.threshold_expression             ? 
_reflns.pdbx_redundancy                  17.6 
_reflns.pdbx_Rmerge_I_obs                ? 
_reflns.pdbx_Rmerge_I_all                ? 
_reflns.pdbx_Rsym_value                  ? 
_reflns.pdbx_netI_over_av_sigmaI         ? 
_reflns.pdbx_netI_over_sigmaI            35.7 
_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                     ? 
_reflns.pdbx_R_split                     ? 
# 
_reflns_shell.d_res_high                  2.1 
_reflns_shell.d_res_low                   2.17 
_reflns_shell.meanI_over_sigI_all         ? 
_reflns_shell.meanI_over_sigI_obs         2.7 
_reflns_shell.number_measured_all         ? 
_reflns_shell.number_measured_obs         ? 
_reflns_shell.number_possible             ? 
_reflns_shell.number_unique_all           ? 
_reflns_shell.number_unique_obs           461 
_reflns_shell.percent_possible_all        99.1 
_reflns_shell.percent_possible_obs        ? 
_reflns_shell.Rmerge_F_all                ? 
_reflns_shell.Rmerge_F_obs                ? 
_reflns_shell.Rmerge_I_all                ? 
_reflns_shell.Rmerge_I_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             13.9 
_reflns_shell.pdbx_Rsym_value             ? 
_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                ? 
_reflns_shell.pdbx_R_split                ? 
# 
_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                               ? 
_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                                 6DR4 
_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                            2.105 
_refine.ls_d_res_low                             27.591 
_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                     10250 
_refine.ls_number_reflns_R_free                  1038 
_refine.ls_number_reflns_R_work                  ? 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    99.96 
_refine.ls_percent_reflns_R_free                 10.13 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.2299 
_refine.ls_R_factor_R_free                       0.2638 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.2259 
_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                    ? 
_refine.solvent_model_param_bsol                 ? 
_refine.solvent_model_param_ksol                 ? 
_refine.ls_R_factor_gt                           ? 
_refine.ls_goodness_of_fit_gt                    ? 
_refine.ls_goodness_of_fit_ref                   ? 
_refine.ls_shift_over_su_max                     ? 
_refine.ls_shift_over_su_max_lt                  ? 
_refine.ls_shift_over_su_mean                    ? 
_refine.ls_shift_over_su_mean_lt                 ? 
_refine.pdbx_ls_sigma_I                          ? 
_refine.pdbx_ls_sigma_F                          1.34 
_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          SAD 
_refine.pdbx_starting_model                      ? 
_refine.pdbx_stereochemistry_target_values       ? 
_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             1.11 
_refine.pdbx_solvent_ion_probe_radii             ? 
_refine.pdbx_solvent_shrinkage_radii             0.90 
_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                 30.83 
_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                            0.27 
_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.pdbx_number_atoms_protein        488 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         24 
_refine_hist.number_atoms_solvent             20 
_refine_hist.number_atoms_total               532 
_refine_hist.d_res_high                       2.105 
_refine_hist.d_res_low                        27.591 
# 
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' ? 0.008  ? 520 ? f_bond_d           ? ? 
'X-RAY DIFFRACTION' ? 1.201  ? 680 ? f_angle_d          ? ? 
'X-RAY DIFFRACTION' ? 26.373 ? 364 ? f_dihedral_angle_d ? ? 
'X-RAY DIFFRACTION' ? 0.141  ? 80  ? f_chiral_restr     ? ? 
'X-RAY DIFFRACTION' ? 0.004  ? 80  ? f_plane_restr      ? ? 
# 
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 
_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_total_number_of_bins_used 
_refine_ls_shell.pdbx_phase_error 
_refine_ls_shell.pdbx_fsc_work 
_refine_ls_shell.pdbx_fsc_free 
'X-RAY DIFFRACTION' 2.1048 2.2157  . . 151 1336 100.00 . . . 0.3108 . 0.2922 . . . . . . . . . . 
'X-RAY DIFFRACTION' 2.2157 2.3544  . . 140 1300 100.00 . . . 0.3378 . 0.2684 . . . . . . . . . . 
'X-RAY DIFFRACTION' 2.3544 2.5361  . . 149 1322 100.00 . . . 0.4084 . 0.2870 . . . . . . . . . . 
'X-RAY DIFFRACTION' 2.5361 2.7911  . . 149 1299 100.00 . . . 0.3172 . 0.3041 . . . . . . . . . . 
'X-RAY DIFFRACTION' 2.7911 3.1945  . . 146 1325 100.00 . . . 0.2708 . 0.2326 . . . . . . . . . . 
'X-RAY DIFFRACTION' 3.1945 4.0227  . . 152 1305 100.00 . . . 0.2959 . 0.2133 . . . . . . . . . . 
'X-RAY DIFFRACTION' 4.0227 27.5931 . . 151 1325 100.00 . . . 0.1967 . 0.1925 . . . . . . . . . . 
# 
_struct.entry_id                     6DR4 
_struct.title                        
'X-ray crystallographic structure of a covalent trimer derived from A-beta 17_36 containing the I31V point mutation' 
_struct.pdbx_descriptor              ORN-CYS-VAL-PHE-MEA-CYS-GLU-ASP-ORN-ALA-VAL-ILE-GLY-LEU-ORN-VAL 
_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        6DR4 
_struct_keywords.text            'Amyloid, Alzheimers Disease, Abeta, oligomer, 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 1 ? 
D N N 1 ? 
E N N 2 ? 
F N N 2 ? 
G N N 2 ? 
H N N 3 ? 
I N N 3 ? 
J N N 3 ? 
K N N 3 ? 
# 
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 
disulf1  disulf ?    ? A CYS 2  SG ? ? ? 1_555 B CYS 6  SG ? ? A CYS 2  C CYS 6  1_555 ? ? ? ? ? ? ? 2.035 ? 
disulf2  disulf ?    ? A CYS 6  SG ? ? ? 1_555 C CYS 2  SG ? ? A CYS 6  B CYS 2  1_555 ? ? ? ? ? ? ? 2.027 ? 
disulf3  disulf ?    ? B CYS 2  SG ? ? ? 1_555 C CYS 6  SG ? ? C CYS 2  B CYS 6  1_555 ? ? ? ? ? ? ? 2.026 ? 
disulf4  disulf ?    ? D CYS 2  SG ? ? ? 1_555 D CYS 6  SG ? ? D CYS 2  D CYS 6  2_665 ? ? ? ? ? ? ? 2.035 ? 
covale1  covale both ? A ORN 1  NE ? ? ? 1_555 A VAL 16 C  ? ? A ORN 1  A VAL 16 1_555 ? ? ? ? ? ? ? 1.374 ? 
covale2  covale both ? A ORN 1  C  ? ? ? 1_555 A CYS 2  N  ? ? A ORN 1  A CYS 2  1_555 ? ? ? ? ? ? ? 1.373 ? 
covale3  covale both ? A PHE 4  C  ? ? ? 1_555 A MEA 5  N  ? ? A PHE 4  A MEA 5  1_555 ? ? ? ? ? ? ? 1.330 ? 
covale4  covale both ? A MEA 5  C  ? ? ? 1_555 A CYS 6  N  ? ? A MEA 5  A CYS 6  1_555 ? ? ? ? ? ? ? 1.334 ? 
covale5  covale both ? A ASP 8  C  ? ? ? 1_555 A ORN 9  NE ? ? A ASP 8  A ORN 9  1_555 ? ? ? ? ? ? ? 1.376 ? 
covale6  covale both ? A ORN 9  C  ? ? ? 1_555 A ALA 10 N  ? ? A ORN 9  A ALA 10 1_555 ? ? ? ? ? ? ? 1.373 ? 
covale7  covale both ? A LEU 14 C  ? ? ? 1_555 A ORN 15 N  ? ? A LEU 14 A ORN 15 1_555 ? ? ? ? ? ? ? 1.337 ? 
covale8  covale both ? A ORN 15 C  ? ? ? 1_555 A VAL 16 N  ? ? A ORN 15 A VAL 16 1_555 ? ? ? ? ? ? ? 1.330 ? 
covale9  covale both ? B ORN 1  NE ? ? ? 1_555 B VAL 16 C  ? ? C ORN 1  C VAL 16 1_555 ? ? ? ? ? ? ? 1.379 ? 
covale10 covale both ? B ORN 1  C  ? ? ? 1_555 B CYS 2  N  ? ? C ORN 1  C CYS 2  1_555 ? ? ? ? ? ? ? 1.374 ? 
covale11 covale both ? B PHE 4  C  ? ? ? 1_555 B MEA 5  N  ? ? C PHE 4  C MEA 5  1_555 ? ? ? ? ? ? ? 1.337 ? 
covale12 covale both ? B MEA 5  C  ? ? ? 1_555 B CYS 6  N  ? ? C MEA 5  C CYS 6  1_555 ? ? ? ? ? ? ? 1.331 ? 
covale13 covale both ? B ASP 8  C  ? ? ? 1_555 B ORN 9  NE ? ? C ASP 8  C ORN 9  1_555 ? ? ? ? ? ? ? 1.378 ? 
covale14 covale both ? B ORN 9  C  ? ? ? 1_555 B ALA 10 N  ? ? C ORN 9  C ALA 10 1_555 ? ? ? ? ? ? ? 1.372 ? 
covale15 covale both ? B LEU 14 C  ? ? ? 1_555 B ORN 15 N  ? ? C LEU 14 C ORN 15 1_555 ? ? ? ? ? ? ? 1.338 ? 
covale16 covale both ? B ORN 15 C  ? ? ? 1_555 B VAL 16 N  ? ? C ORN 15 C VAL 16 1_555 ? ? ? ? ? ? ? 1.326 ? 
covale17 covale both ? C ORN 1  NE ? ? ? 1_555 C VAL 16 C  ? ? B ORN 1  B VAL 16 1_555 ? ? ? ? ? ? ? 1.378 ? 
covale18 covale both ? C ORN 1  C  ? ? ? 1_555 C CYS 2  N  ? ? B ORN 1  B CYS 2  1_555 ? ? ? ? ? ? ? 1.375 ? 
covale19 covale both ? C PHE 4  C  ? ? ? 1_555 C MEA 5  N  ? ? B PHE 4  B MEA 5  1_555 ? ? ? ? ? ? ? 1.327 ? 
covale20 covale both ? C MEA 5  C  ? ? ? 1_555 C CYS 6  N  ? ? B MEA 5  B CYS 6  1_555 ? ? ? ? ? ? ? 1.329 ? 
covale21 covale both ? C ASP 8  C  ? ? ? 1_555 C ORN 9  NE ? ? B ASP 8  B ORN 9  1_555 ? ? ? ? ? ? ? 1.375 ? 
covale22 covale both ? C ORN 9  C  ? ? ? 1_555 C ALA 10 N  ? ? B ORN 9  B ALA 10 1_555 ? ? ? ? ? ? ? 1.371 ? 
covale23 covale both ? C LEU 14 C  ? ? ? 1_555 C ORN 15 N  ? ? B LEU 14 B ORN 15 1_555 ? ? ? ? ? ? ? 1.333 ? 
covale24 covale both ? C ORN 15 C  ? ? ? 1_555 C VAL 16 N  ? ? B ORN 15 B VAL 16 1_555 ? ? ? ? ? ? ? 1.327 ? 
covale25 covale both ? D ORN 1  NE ? ? ? 1_555 D VAL 16 C  ? ? D ORN 1  D VAL 16 1_555 ? ? ? ? ? ? ? 1.371 ? 
covale26 covale both ? D ORN 1  C  ? ? ? 1_555 D CYS 2  N  ? ? D ORN 1  D CYS 2  1_555 ? ? ? ? ? ? ? 1.367 ? 
covale27 covale both ? D PHE 4  C  ? ? ? 1_555 D MEA 5  N  ? ? D PHE 4  D MEA 5  1_555 ? ? ? ? ? ? ? 1.330 ? 
covale28 covale both ? D MEA 5  C  ? ? ? 1_555 D CYS 6  N  ? ? D MEA 5  D CYS 6  1_555 ? ? ? ? ? ? ? 1.337 ? 
covale29 covale both ? D ASP 8  C  ? ? ? 1_555 D ORN 9  NE ? ? D ASP 8  D ORN 9  1_555 ? ? ? ? ? ? ? 1.382 ? 
covale30 covale both ? D ORN 9  C  ? ? ? 1_555 D ALA 10 N  ? ? D ORN 9  D ALA 10 1_555 ? ? ? ? ? ? ? 1.369 ? 
covale31 covale both ? D LEU 14 C  ? ? ? 1_555 D ORN 15 N  ? ? D LEU 14 D ORN 15 1_555 ? ? ? ? ? ? ? 1.333 ? 
covale32 covale both ? D ORN 15 C  ? ? ? 1_555 D VAL 16 N  ? ? D ORN 15 D VAL 16 1_555 ? ? ? ? ? ? ? 1.325 ? 
# 
loop_
_struct_conn_type.id 
_struct_conn_type.criteria 
_struct_conn_type.reference 
disulf ? ? 
covale ? ? 
# 
loop_
_struct_sheet.id 
_struct_sheet.type 
_struct_sheet.number_strands 
_struct_sheet.details 
AA1 ? 6 ? 
AA2 ? 4 ? 
AA3 ? 6 ? 
# 
loop_
_struct_sheet_order.sheet_id 
_struct_sheet_order.range_id_1 
_struct_sheet_order.range_id_2 
_struct_sheet_order.offset 
_struct_sheet_order.sense 
AA1 1 2 ? anti-parallel 
AA1 2 3 ? anti-parallel 
AA1 3 4 ? anti-parallel 
AA1 4 5 ? anti-parallel 
AA1 5 6 ? anti-parallel 
AA2 1 2 ? anti-parallel 
AA2 2 3 ? anti-parallel 
AA2 3 4 ? anti-parallel 
AA3 1 2 ? anti-parallel 
AA3 2 3 ? anti-parallel 
AA3 3 4 ? anti-parallel 
AA3 4 5 ? anti-parallel 
AA3 5 6 ? anti-parallel 
# 
loop_
_struct_sheet_range.sheet_id 
_struct_sheet_range.id 
_struct_sheet_range.beg_label_comp_id 
_struct_sheet_range.beg_label_asym_id 
_struct_sheet_range.beg_label_seq_id 
_struct_sheet_range.pdbx_beg_PDB_ins_code 
_struct_sheet_range.end_label_comp_id 
_struct_sheet_range.end_label_asym_id 
_struct_sheet_range.end_label_seq_id 
_struct_sheet_range.pdbx_end_PDB_ins_code 
_struct_sheet_range.beg_auth_comp_id 
_struct_sheet_range.beg_auth_asym_id 
_struct_sheet_range.beg_auth_seq_id 
_struct_sheet_range.end_auth_comp_id 
_struct_sheet_range.end_auth_asym_id 
_struct_sheet_range.end_auth_seq_id 
AA1 1 CYS D 2  ? GLU D 7  ? CYS D 2  GLU D 7  
AA1 2 VAL D 11 ? VAL D 16 ? VAL D 11 VAL D 16 
AA1 3 ALA A 10 ? VAL A 16 ? ALA A 10 VAL A 16 
AA1 4 CYS A 2  ? CYS A 6  ? CYS A 2  CYS A 6  
AA1 5 CYS B 2  ? GLU B 7  ? CYS C 2  GLU C 7  
AA1 6 VAL B 11 ? VAL B 16 ? VAL C 11 VAL C 16 
AA2 1 VAL B 11 ? VAL B 16 ? VAL C 11 VAL C 16 
AA2 2 CYS B 2  ? GLU B 7  ? CYS C 2  GLU C 7  
AA2 3 CYS C 2  ? GLU C 7  ? CYS B 2  GLU B 7  
AA2 4 VAL C 11 ? VAL C 16 ? VAL B 11 VAL B 16 
AA3 1 VAL C 11 ? VAL C 16 ? VAL B 11 VAL B 16 
AA3 2 CYS C 2  ? GLU C 7  ? CYS B 2  GLU B 7  
AA3 3 CYS A 2  ? CYS A 6  ? CYS A 2  CYS A 6  
AA3 4 ALA A 10 ? VAL A 16 ? ALA A 10 VAL A 16 
AA3 5 VAL D 11 ? VAL D 16 ? VAL D 11 VAL D 16 
AA3 6 CYS D 2  ? GLU D 7  ? CYS D 2  GLU D 7  
# 
loop_
_pdbx_struct_sheet_hbond.sheet_id 
_pdbx_struct_sheet_hbond.range_id_1 
_pdbx_struct_sheet_hbond.range_id_2 
_pdbx_struct_sheet_hbond.range_1_label_atom_id 
_pdbx_struct_sheet_hbond.range_1_label_comp_id 
_pdbx_struct_sheet_hbond.range_1_label_asym_id 
_pdbx_struct_sheet_hbond.range_1_label_seq_id 
_pdbx_struct_sheet_hbond.range_1_PDB_ins_code 
_pdbx_struct_sheet_hbond.range_1_auth_atom_id 
_pdbx_struct_sheet_hbond.range_1_auth_comp_id 
_pdbx_struct_sheet_hbond.range_1_auth_asym_id 
_pdbx_struct_sheet_hbond.range_1_auth_seq_id 
_pdbx_struct_sheet_hbond.range_2_label_atom_id 
_pdbx_struct_sheet_hbond.range_2_label_comp_id 
_pdbx_struct_sheet_hbond.range_2_label_asym_id 
_pdbx_struct_sheet_hbond.range_2_label_seq_id 
_pdbx_struct_sheet_hbond.range_2_PDB_ins_code 
_pdbx_struct_sheet_hbond.range_2_auth_atom_id 
_pdbx_struct_sheet_hbond.range_2_auth_comp_id 
_pdbx_struct_sheet_hbond.range_2_auth_asym_id 
_pdbx_struct_sheet_hbond.range_2_auth_seq_id 
AA1 1 2 N CYS D 2  ? N CYS D 2  O VAL D 16 ? O VAL D 16 
AA1 2 3 O GLY D 13 ? O GLY D 13 N VAL A 11 ? N VAL A 11 
AA1 3 4 O VAL A 16 ? O VAL A 16 N CYS A 2  ? N CYS A 2  
AA1 4 5 N VAL A 3  ? N VAL A 3  O MEA B 5  ? O MEA C 5  
AA1 5 6 N CYS B 2  ? N CYS C 2  O VAL B 16 ? O VAL C 16 
AA2 1 2 O VAL B 16 ? O VAL C 16 N CYS B 2  ? N CYS C 2  
AA2 2 3 N VAL B 3  ? N VAL C 3  O MEA C 5  ? O MEA B 5  
AA2 3 4 N CYS C 6  ? N CYS B 6  O ILE C 12 ? O ILE B 12 
AA3 1 2 O ILE C 12 ? O ILE B 12 N CYS C 6  ? N CYS B 6  
AA3 2 3 O VAL C 3  ? O VAL B 3  N MEA A 5  ? N MEA A 5  
AA3 3 4 N CYS A 2  ? N CYS A 2  O VAL A 16 ? O VAL A 16 
AA3 4 5 N VAL A 11 ? N VAL A 11 O GLY D 13 ? O GLY D 13 
AA3 5 6 O VAL D 16 ? O VAL D 16 N CYS D 2  ? N CYS D 2  
# 
loop_
_struct_site.id 
_struct_site.pdbx_evidence_code 
_struct_site.pdbx_auth_asym_id 
_struct_site.pdbx_auth_comp_id 
_struct_site.pdbx_auth_seq_id 
_struct_site.pdbx_auth_ins_code 
_struct_site.pdbx_num_residues 
_struct_site.details 
AC1 Software B HEZ 101 ? 7  'binding site for residue HEZ B 101'                
AC2 Software B HEZ 102 ? 8  'binding site for residue HEZ B 102'                
AC3 Software B HEZ 103 ? 2  'binding site for residue HEZ B 103'                
AC4 Software B ORN 1   ? 7  'binding site for Di-peptide ORN B 1 and VAL B 16'  
AC5 Software B ORN 1   ? 7  'binding site for Di-peptide ORN B 1 and CYS B 2'   
AC6 Software B PHE 4   ? 7  'binding site for Di-peptide PHE B 4 and MEA B 5'   
AC7 Software B MEA 5   ? 8  'binding site for Di-peptide MEA B 5 and CYS B 6'   
AC8 Software B ASP 8   ? 5  'binding site for Di-peptide ASP B 8 and ORN B 9'   
AC9 Software B ORN 9   ? 5  'binding site for Di-peptide ORN B 9 and ALA B 10'  
AD1 Software B LEU 14  ? 12 'binding site for Di-peptide LEU B 14 and ORN B 15' 
AD2 Software B ORN 15  ? 9  'binding site for Di-peptide ORN B 15 and VAL B 16' 
AD3 Software C ORN 1   ? 12 'binding site for Di-peptide ORN C 1 and CYS C 2'   
AD4 Software C ORN 1   ? 13 'binding site for Di-peptide ORN C 1 and VAL C 16'  
AD5 Software C PHE 4   ? 8  'binding site for Di-peptide PHE C 4 and MEA C 5'   
AD6 Software C MEA 5   ? 8  'binding site for Di-peptide MEA C 5 and CYS C 6'   
AD7 Software C ASP 8   ? 5  'binding site for Di-peptide ASP C 8 and ORN C 9'   
AD8 Software C ORN 9   ? 8  'binding site for Di-peptide ORN C 9 and ALA C 10'  
AD9 Software C LEU 14  ? 12 'binding site for Di-peptide LEU C 14 and ORN C 15' 
AE1 Software C ORN 15  ? 13 'binding site for Di-peptide ORN C 15 and VAL C 16' 
AE2 Software D ORN 1   ? 11 'binding site for Di-peptide ORN D 1 and CYS D 2'   
AE3 Software D ORN 1   ? 10 'binding site for Di-peptide ORN D 1 and VAL D 16'  
AE4 Software D PHE 4   ? 8  'binding site for Di-peptide PHE D 4 and MEA D 5'   
AE5 Software D MEA 5   ? 10 'binding site for Di-peptide MEA D 5 and CYS D 6'   
AE6 Software D ASP 8   ? 5  'binding site for Di-peptide ASP D 8 and ORN D 9'   
AE7 Software D ORN 9   ? 8  'binding site for Di-peptide ORN D 9 and ALA D 10'  
AE8 Software D LEU 14  ? 11 'binding site for Di-peptide LEU D 14 and ORN D 15' 
AE9 Software D ORN 15  ? 10 'binding site for Di-peptide ORN D 15 and VAL D 16' 
# 
loop_
_struct_site_gen.id 
_struct_site_gen.site_id 
_struct_site_gen.pdbx_num_res 
_struct_site_gen.label_comp_id 
_struct_site_gen.label_asym_id 
_struct_site_gen.label_seq_id 
_struct_site_gen.pdbx_auth_ins_code 
_struct_site_gen.auth_comp_id 
_struct_site_gen.auth_asym_id 
_struct_site_gen.auth_seq_id 
_struct_site_gen.label_atom_id 
_struct_site_gen.label_alt_id 
_struct_site_gen.symmetry 
_struct_site_gen.details 
1   AC1 7  GLU A 7  ? GLU A 7   . ? 1_555  ? 
2   AC1 7  VAL C 3  ? VAL B 3   . ? 1_555  ? 
3   AC1 7  ORN C 15 ? ORN B 15  . ? 1_555  ? 
4   AC1 7  ORN D 1  ? ORN D 1   . ? 1_555  ? 
5   AC1 7  VAL D 3  ? VAL D 3   . ? 1_555  ? 
6   AC1 7  GLU D 7  ? GLU D 7   . ? 2_665  ? 
7   AC1 7  ORN D 15 ? ORN D 15  . ? 1_555  ? 
8   AC2 8  ORN A 1  ? ORN A 1   . ? 2_665  ? 
9   AC2 8  VAL A 3  ? VAL A 3   . ? 2_665  ? 
10  AC2 8  ORN A 15 ? ORN A 15  . ? 2_665  ? 
11  AC2 8  GLU C 7  ? GLU B 7   . ? 1_555  ? 
12  AC2 8  ORN B 1  ? ORN C 1   . ? 1_555  ? 
13  AC2 8  VAL B 3  ? VAL C 3   . ? 1_555  ? 
14  AC2 8  GLU B 7  ? GLU C 7   . ? 2_665  ? 
15  AC2 8  ORN B 15 ? ORN C 15  . ? 1_555  ? 
16  AC3 2  VAL C 16 ? VAL B 16  . ? 1_555  ? 
17  AC3 2  HOH J .  ? HOH B 202 . ? 1_555  ? 
18  AC4 7  CYS A 6  ? CYS A 6   . ? 1_555  ? 
19  AC4 7  GLU A 7  ? GLU A 7   . ? 1_555  ? 
20  AC4 7  CYS C 2  ? CYS B 2   . ? 1_555  ? 
21  AC4 7  LEU C 14 ? LEU B 14  . ? 1_555  ? 
22  AC4 7  ORN C 15 ? ORN B 15  . ? 1_555  ? 
23  AC4 7  HEZ G .  ? HEZ B 103 . ? 1_555  ? 
24  AC4 7  VAL B 16 ? VAL C 16  . ? 7_556  ? 
25  AC5 7  MEA A 5  ? MEA A 5   . ? 1_555  ? 
26  AC5 7  CYS A 6  ? CYS A 6   . ? 1_555  ? 
27  AC5 7  GLU A 7  ? GLU A 7   . ? 1_555  ? 
28  AC5 7  VAL C 3  ? VAL B 3   . ? 1_555  ? 
29  AC5 7  LEU C 14 ? LEU B 14  . ? 1_555  ? 
30  AC5 7  ORN C 15 ? ORN B 15  . ? 1_555  ? 
31  AC5 7  VAL C 16 ? VAL B 16  . ? 1_555  ? 
32  AC6 7  VAL C 3  ? VAL B 3   . ? 1_555  ? 
33  AC6 7  CYS C 6  ? CYS B 6   . ? 1_555  ? 
34  AC6 7  ILE C 12 ? ILE B 12  . ? 1_555  ? 
35  AC6 7  GLY C 13 ? GLY B 13  . ? 1_555  ? 
36  AC6 7  LEU C 14 ? LEU B 14  . ? 1_555  ? 
37  AC6 7  CYS B 2  ? CYS C 2   . ? 1_555  ? 
38  AC6 7  VAL B 3  ? VAL C 3   . ? 1_555  ? 
39  AC7 8  PHE C 4  ? PHE B 4   . ? 1_555  ? 
40  AC7 8  GLU C 7  ? GLU B 7   . ? 1_555  ? 
41  AC7 8  VAL C 11 ? VAL B 11  . ? 1_555  ? 
42  AC7 8  ILE C 12 ? ILE B 12  . ? 1_555  ? 
43  AC7 8  ORN B 1  ? ORN C 1   . ? 1_555  ? 
44  AC7 8  CYS B 2  ? CYS C 2   . ? 1_555  ? 
45  AC7 8  VAL B 3  ? VAL C 3   . ? 1_555  ? 
46  AC7 8  VAL B 16 ? VAL C 16  . ? 7_556  ? 
47  AC8 5  GLU C 7  ? GLU B 7   . ? 1_555  ? 
48  AC8 5  ALA C 10 ? ALA B 10  . ? 1_555  ? 
49  AC8 5  VAL C 11 ? VAL B 11  . ? 1_555  ? 
50  AC8 5  HOH J .  ? HOH B 201 . ? 1_555  ? 
51  AC8 5  HOH I .  ? HOH C 101 . ? 7_556  ? 
52  AC9 5  ILE A 12 ? ILE A 12  . ? 2_665  ? 
53  AC9 5  GLY A 13 ? GLY A 13  . ? 2_665  ? 
54  AC9 5  GLU C 7  ? GLU B 7   . ? 1_555  ? 
55  AC9 5  ASP C 8  ? ASP B 8   . ? 1_555  ? 
56  AC9 5  VAL C 11 ? VAL B 11  . ? 1_555  ? 
57  AD1 12 HOH H .  ? HOH A 103 . ? 1_555  ? 
58  AD1 12 CYS C 2  ? CYS B 2   . ? 1_555  ? 
59  AD1 12 VAL C 3  ? VAL B 3   . ? 1_555  ? 
60  AD1 12 PHE C 4  ? PHE B 4   . ? 1_555  ? 
61  AD1 12 ILE C 12 ? ILE B 12  . ? 1_555  ? 
62  AD1 12 GLY C 13 ? GLY B 13  . ? 1_555  ? 
63  AD1 12 VAL C 16 ? VAL B 16  . ? 1_555  ? 
64  AD1 12 HEZ E .  ? HEZ B 101 . ? 1_555  ? 
65  AD1 12 ORN B 1  ? ORN C 1   . ? 7_556  ? 
66  AD1 12 VAL B 16 ? VAL C 16  . ? 7_556  ? 
67  AD1 12 GLU D 7  ? GLU D 7   . ? 2_665  ? 
68  AD1 12 ORN D 9  ? ORN D 9   . ? 2_665  ? 
69  AD2 9  HOH H .  ? HOH A 103 . ? 1_555  ? 
70  AD2 9  ORN C 1  ? ORN B 1   . ? 1_555  ? 
71  AD2 9  CYS C 2  ? CYS B 2   . ? 1_555  ? 
72  AD2 9  LEU C 14 ? LEU B 14  . ? 1_555  ? 
73  AD2 9  HEZ E .  ? HEZ B 101 . ? 1_555  ? 
74  AD2 9  HEZ G .  ? HEZ B 103 . ? 1_555  ? 
75  AD2 9  VAL B 16 ? VAL C 16  . ? 7_556  ? 
76  AD2 9  GLU D 7  ? GLU D 7   . ? 2_665  ? 
77  AD2 9  ORN D 9  ? ORN D 9   . ? 2_665  ? 
78  AD3 12 MEA C 5  ? MEA B 5   . ? 1_555  ? 
79  AD3 12 CYS C 6  ? CYS B 6   . ? 1_555  ? 
80  AD3 12 GLU C 7  ? GLU B 7   . ? 7_556  ? 
81  AD3 12 GLU C 7  ? GLU B 7   . ? 1_555  ? 
82  AD3 12 LEU C 14 ? LEU B 14  . ? 7_556  ? 
83  AD3 12 HEZ F .  ? HEZ B 102 . ? 1_555  ? 
84  AD3 12 VAL B 3  ? VAL C 3   . ? 1_555  ? 
85  AD3 12 LEU B 14 ? LEU C 14  . ? 1_555  ? 
86  AD3 12 ORN B 15 ? ORN C 15  . ? 1_555  ? 
87  AD3 12 VAL B 16 ? VAL C 16  . ? 7_556  ? 
88  AD3 12 VAL B 16 ? VAL C 16  . ? 1_555  ? 
89  AD3 12 HOH I .  ? HOH C 104 . ? 1_555  ? 
90  AD4 13 CYS C 6  ? CYS B 6   . ? 1_555  ? 
91  AD4 13 CYS C 6  ? CYS B 6   . ? 7_556  ? 
92  AD4 13 GLU C 7  ? GLU B 7   . ? 1_555  ? 
93  AD4 13 GLU C 7  ? GLU B 7   . ? 7_556  ? 
94  AD4 13 LEU C 14 ? LEU B 14  . ? 7_556  ? 
95  AD4 13 VAL C 16 ? VAL B 16  . ? 7_556  ? 
96  AD4 13 HEZ F .  ? HEZ B 102 . ? 1_555  ? 
97  AD4 13 CYS B 2  ? CYS C 2   . ? 1_555  ? 
98  AD4 13 CYS B 2  ? CYS C 2   . ? 7_556  ? 
99  AD4 13 PHE B 4  ? PHE C 4   . ? 1_555  ? 
100 AD4 13 LEU B 14 ? LEU C 14  . ? 1_555  ? 
101 AD4 13 ORN B 15 ? ORN C 15  . ? 1_555  ? 
102 AD4 13 HOH I .  ? HOH C 104 . ? 1_555  ? 
103 AD5 8  CYS A 2  ? CYS A 2   . ? 1_555  ? 
104 AD5 8  VAL A 3  ? VAL A 3   . ? 1_555  ? 
105 AD5 8  VAL B 3  ? VAL C 3   . ? 1_555  ? 
106 AD5 8  CYS B 6  ? CYS C 6   . ? 1_555  ? 
107 AD5 8  ILE B 12 ? ILE C 12  . ? 1_555  ? 
108 AD5 8  GLY B 13 ? GLY C 13  . ? 1_555  ? 
109 AD5 8  LEU B 14 ? LEU C 14  . ? 1_555  ? 
110 AD5 8  VAL B 16 ? VAL C 16  . ? 1_555  ? 
111 AD6 8  ORN A 1  ? ORN A 1   . ? 1_555  ? 
112 AD6 8  CYS A 2  ? CYS A 2   . ? 1_555  ? 
113 AD6 8  VAL A 3  ? VAL A 3   . ? 1_555  ? 
114 AD6 8  PHE B 4  ? PHE C 4   . ? 1_555  ? 
115 AD6 8  GLU B 7  ? GLU C 7   . ? 1_555  ? 
116 AD6 8  VAL B 11 ? VAL C 11  . ? 1_555  ? 
117 AD6 8  ILE B 12 ? ILE C 12  . ? 1_555  ? 
118 AD6 8  GLY B 13 ? GLY C 13  . ? 1_555  ? 
119 AD7 5  GLU B 7  ? GLU C 7   . ? 1_555  ? 
120 AD7 5  ALA B 10 ? ALA C 10  . ? 1_555  ? 
121 AD7 5  VAL B 11 ? VAL C 11  . ? 1_555  ? 
122 AD7 5  ORN B 15 ? ORN C 15  . ? 3_565  ? 
123 AD7 5  HOH I .  ? HOH C 103 . ? 1_555  ? 
124 AD8 8  GLU B 7  ? GLU C 7   . ? 1_555  ? 
125 AD8 8  ASP B 8  ? ASP C 8   . ? 1_555  ? 
126 AD8 8  VAL B 11 ? VAL C 11  . ? 1_555  ? 
127 AD8 8  ILE B 12 ? ILE C 12  . ? 3_565  ? 
128 AD8 8  GLY B 13 ? GLY C 13  . ? 3_565  ? 
129 AD8 8  ORN B 15 ? ORN C 15  . ? 3_565  ? 
130 AD8 8  HOH I .  ? HOH C 103 . ? 1_555  ? 
131 AD8 8  HOH I .  ? HOH C 105 . ? 1_555  ? 
132 AD9 12 HEZ F .  ? HEZ B 102 . ? 1_555  ? 
133 AD9 12 HOH J .  ? HOH B 201 . ? 7_556  ? 
134 AD9 12 ORN B 1  ? ORN C 1   . ? 1_555  ? 
135 AD9 12 CYS B 2  ? CYS C 2   . ? 1_555  ? 
136 AD9 12 VAL B 3  ? VAL C 3   . ? 1_555  ? 
137 AD9 12 PHE B 4  ? PHE C 4   . ? 1_555  ? 
138 AD9 12 GLU B 7  ? GLU C 7   . ? 2_665  ? 
139 AD9 12 ORN B 9  ? ORN C 9   . ? 2_665  ? 
140 AD9 12 ILE B 12 ? ILE C 12  . ? 1_555  ? 
141 AD9 12 GLY B 13 ? GLY C 13  . ? 1_555  ? 
142 AD9 12 VAL B 16 ? VAL C 16  . ? 1_555  ? 
143 AD9 12 HOH I .  ? HOH C 101 . ? 1_555  ? 
144 AE1 13 CYS C 6  ? CYS B 6   . ? 7_556  ? 
145 AE1 13 LEU C 14 ? LEU B 14  . ? 7_556  ? 
146 AE1 13 VAL C 16 ? VAL B 16  . ? 7_556  ? 
147 AE1 13 HEZ F .  ? HEZ B 102 . ? 1_555  ? 
148 AE1 13 HOH J .  ? HOH B 201 . ? 7_556  ? 
149 AE1 13 ORN B 1  ? ORN C 1   . ? 1_555  ? 
150 AE1 13 CYS B 2  ? CYS C 2   . ? 7_556  ? 
151 AE1 13 CYS B 2  ? CYS C 2   . ? 1_555  ? 
152 AE1 13 PHE B 4  ? PHE C 4   . ? 1_555  ? 
153 AE1 13 GLU B 7  ? GLU C 7   . ? 2_665  ? 
154 AE1 13 ORN B 9  ? ORN C 9   . ? 2_665  ? 
155 AE1 13 LEU B 14 ? LEU C 14  . ? 1_555  ? 
156 AE1 13 HOH I .  ? HOH C 101 . ? 1_555  ? 
157 AE2 11 HEZ E .  ? HEZ B 101 . ? 1_555  ? 
158 AE2 11 VAL D 3  ? VAL D 3   . ? 1_555  ? 
159 AE2 11 PHE D 4  ? PHE D 4   . ? 1_555  ? 
160 AE2 11 MEA D 5  ? MEA D 5   . ? 2_665  ? 
161 AE2 11 CYS D 6  ? CYS D 6   . ? 2_665  ? 
162 AE2 11 GLU D 7  ? GLU D 7   . ? 2_665  ? 
163 AE2 11 GLU D 7  ? GLU D 7   . ? 11_555 ? 
164 AE2 11 LEU D 14 ? LEU D 14  . ? 1_555  ? 
165 AE2 11 ORN D 15 ? ORN D 15  . ? 1_555  ? 
166 AE2 11 VAL D 16 ? VAL D 16  . ? 10_665 ? 
167 AE2 11 VAL D 16 ? VAL D 16  . ? 1_555  ? 
168 AE3 10 HEZ E .  ? HEZ B 101 . ? 1_555  ? 
169 AE3 10 CYS D 2  ? CYS D 2   . ? 1_555  ? 
170 AE3 10 CYS D 2  ? CYS D 2   . ? 10_665 ? 
171 AE3 10 CYS D 6  ? CYS D 6   . ? 2_665  ? 
172 AE3 10 CYS D 6  ? CYS D 6   . ? 11_555 ? 
173 AE3 10 GLU D 7  ? GLU D 7   . ? 11_555 ? 
174 AE3 10 GLU D 7  ? GLU D 7   . ? 2_665  ? 
175 AE3 10 LEU D 14 ? LEU D 14  . ? 1_555  ? 
176 AE3 10 LEU D 14 ? LEU D 14  . ? 11_555 ? 
177 AE3 10 ORN D 15 ? ORN D 15  . ? 1_555  ? 
178 AE4 8  CYS D 2  ? CYS D 2   . ? 1_555  ? 
179 AE4 8  CYS D 2  ? CYS D 2   . ? 3_565  ? 
180 AE4 8  VAL D 3  ? VAL D 3   . ? 3_565  ? 
181 AE4 8  VAL D 3  ? VAL D 3   . ? 1_555  ? 
182 AE4 8  CYS D 6  ? CYS D 6   . ? 1_555  ? 
183 AE4 8  ILE D 12 ? ILE D 12  . ? 1_555  ? 
184 AE4 8  GLY D 13 ? GLY D 13  . ? 1_555  ? 
185 AE4 8  LEU D 14 ? LEU D 14  . ? 1_555  ? 
186 AE5 10 ORN D 1  ? ORN D 1   . ? 3_565  ? 
187 AE5 10 CYS D 2  ? CYS D 2   . ? 3_565  ? 
188 AE5 10 VAL D 3  ? VAL D 3   . ? 3_565  ? 
189 AE5 10 PHE D 4  ? PHE D 4   . ? 1_555  ? 
190 AE5 10 GLU D 7  ? GLU D 7   . ? 1_555  ? 
191 AE5 10 ALA D 10 ? ALA D 10  . ? 1_555  ? 
192 AE5 10 VAL D 11 ? VAL D 11  . ? 1_555  ? 
193 AE5 10 ILE D 12 ? ILE D 12  . ? 1_555  ? 
194 AE5 10 GLY D 13 ? GLY D 13  . ? 1_555  ? 
195 AE5 10 VAL D 16 ? VAL D 16  . ? 11_555 ? 
196 AE6 5  ORN C 15 ? ORN B 15  . ? 3_565  ? 
197 AE6 5  GLU D 7  ? GLU D 7   . ? 1_555  ? 
198 AE6 5  ALA D 10 ? ALA D 10  . ? 1_555  ? 
199 AE6 5  VAL D 11 ? VAL D 11  . ? 1_555  ? 
200 AE6 5  HOH K .  ? HOH D 102 . ? 1_555  ? 
201 AE7 8  GLY C 13 ? GLY B 13  . ? 3_565  ? 
202 AE7 8  ORN C 15 ? ORN B 15  . ? 3_565  ? 
203 AE7 8  CYS D 6  ? CYS D 6   . ? 1_555  ? 
204 AE7 8  GLU D 7  ? GLU D 7   . ? 1_555  ? 
205 AE7 8  ASP D 8  ? ASP D 8   . ? 1_555  ? 
206 AE7 8  VAL D 11 ? VAL D 11  . ? 1_555  ? 
207 AE7 8  HOH K .  ? HOH D 102 . ? 1_555  ? 
208 AE7 8  HOH K .  ? HOH D 103 . ? 1_555  ? 
209 AE8 11 ORN A 9  ? ORN A 9   . ? 1_555  ? 
210 AE8 11 HOH H .  ? HOH A 103 . ? 1_555  ? 
211 AE8 11 HEZ E .  ? HEZ B 101 . ? 1_555  ? 
212 AE8 11 CYS D 2  ? CYS D 2   . ? 1_555  ? 
213 AE8 11 VAL D 3  ? VAL D 3   . ? 1_555  ? 
214 AE8 11 PHE D 4  ? PHE D 4   . ? 1_555  ? 
215 AE8 11 ILE D 12 ? ILE D 12  . ? 1_555  ? 
216 AE8 11 GLY D 13 ? GLY D 13  . ? 1_555  ? 
217 AE8 11 VAL D 16 ? VAL D 16  . ? 11_555 ? 
218 AE8 11 VAL D 16 ? VAL D 16  . ? 1_555  ? 
219 AE8 11 HOH K .  ? HOH D 101 . ? 2_665  ? 
220 AE9 10 ORN A 9  ? ORN A 9   . ? 1_555  ? 
221 AE9 10 HOH H .  ? HOH A 103 . ? 1_555  ? 
222 AE9 10 HEZ E .  ? HEZ B 101 . ? 1_555  ? 
223 AE9 10 ORN D 1  ? ORN D 1   . ? 1_555  ? 
224 AE9 10 CYS D 2  ? CYS D 2   . ? 10_665 ? 
225 AE9 10 CYS D 2  ? CYS D 2   . ? 1_555  ? 
226 AE9 10 CYS D 6  ? CYS D 6   . ? 11_555 ? 
227 AE9 10 LEU D 14 ? LEU D 14  . ? 11_555 ? 
228 AE9 10 LEU D 14 ? LEU D 14  . ? 1_555  ? 
229 AE9 10 HOH K .  ? HOH D 101 . ? 2_665  ? 
# 
_atom_sites.entry_id                    6DR4 
_atom_sites.fract_transf_matrix[1][1]   0.017336 
_atom_sites.fract_transf_matrix[1][2]   0.010009 
_atom_sites.fract_transf_matrix[1][3]   0.000000 
_atom_sites.fract_transf_matrix[2][1]   0.000000 
_atom_sites.fract_transf_matrix[2][2]   0.020017 
_atom_sites.fract_transf_matrix[2][3]   0.000000 
_atom_sites.fract_transf_matrix[3][1]   0.000000 
_atom_sites.fract_transf_matrix[3][2]   0.000000 
_atom_sites.fract_transf_matrix[3][3]   0.010562 
_atom_sites.fract_transf_vector[1]      0.00000 
_atom_sites.fract_transf_vector[2]      0.00000 
_atom_sites.fract_transf_vector[3]      0.00000 
# 
loop_
_atom_type.symbol 
C 
H 
N 
O 
S 
# 
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    N N    . ORN A 1 1  ? 2.599   19.641 54.082 1.00 65.45  ? 1   ORN A N    1 
HETATM 2    C CA   . ORN A 1 1  ? 3.367   19.400 52.836 1.00 61.57  ? 1   ORN A CA   1 
HETATM 3    C CB   . ORN A 1 1  ? 2.706   18.292 52.018 1.00 61.04  ? 1   ORN A CB   1 
HETATM 4    C CG   . ORN A 1 1  ? 2.847   16.901 52.651 1.00 64.50  ? 1   ORN A CG   1 
HETATM 5    C CD   . ORN A 1 1  ? 4.046   16.101 52.106 1.00 63.23  ? 1   ORN A CD   1 
HETATM 6    N NE   . ORN A 1 1  ? 4.024   16.017 50.658 1.00 59.71  ? 1   ORN A NE   1 
HETATM 7    C C    . ORN A 1 1  ? 3.456   20.667 51.973 1.00 66.21  ? 1   ORN A C    1 
HETATM 8    O O    . ORN A 1 1  ? 2.870   21.706 52.278 1.00 58.08  ? 1   ORN A O    1 
HETATM 9    H H1   . ORN A 1 1  ? 2.853   20.513 54.552 1.00 78.47  ? 1   ORN A H1   1 
HETATM 10   H H2   . ORN A 1 1  ? 1.589   19.700 53.929 1.00 78.47  ? 1   ORN A H2   1 
HETATM 11   H H3   . ORN A 1 1  ? 2.724   18.907 54.783 1.00 78.47  ? 1   ORN A H3   1 
HETATM 12   H HA   . ORN A 1 1  ? 4.382   19.142 53.154 1.00 73.79  ? 1   ORN A HA   1 
HETATM 13   H HB2  . ORN A 1 1  ? 1.638   18.512 51.882 1.00 73.16  ? 1   ORN A HB2  1 
HETATM 14   H HB3  . ORN A 1 1  ? 3.213   18.253 51.043 1.00 73.16  ? 1   ORN A HB3  1 
HETATM 15   H HG2  . ORN A 1 1  ? 1.930   16.332 52.461 1.00 77.30  ? 1   ORN A HG2  1 
HETATM 16   H HG3  . ORN A 1 1  ? 2.965   17.021 53.734 1.00 77.30  ? 1   ORN A HG3  1 
HETATM 17   H HD2  . ORN A 1 1  ? 4.971   16.596 52.417 1.00 75.78  ? 1   ORN A HD2  1 
HETATM 18   H HD3  . ORN A 1 1  ? 3.998   15.085 52.510 1.00 75.78  ? 1   ORN A HD3  1 
HETATM 19   H HE1  . ORN A 1 1  ? 3.402   15.315 50.260 1.00 71.55  ? 1   ORN A HE1  1 
ATOM   20   N N    . CYS A 1 2  ? 4.220   20.546 50.839 1.00 64.81  ? 2   CYS A N    1 
ATOM   21   C CA   . CYS A 1 2  ? 4.397   21.654 49.918 1.00 61.86  ? 2   CYS A CA   1 
ATOM   22   C C    . CYS A 1 2  ? 3.860   21.305 48.534 1.00 50.81  ? 2   CYS A C    1 
ATOM   23   O O    . CYS A 1 2  ? 3.750   20.136 48.166 1.00 50.61  ? 2   CYS A O    1 
ATOM   24   C CB   . CYS A 1 2  ? 5.874   22.043 49.833 1.00 51.07  ? 2   CYS A CB   1 
ATOM   25   S SG   . CYS A 1 2  ? 6.637   22.377 51.440 1.00 55.59  ? 2   CYS A SG   1 
ATOM   26   H H    . CYS A 1 2  ? 4.634   19.829 50.607 1.00 77.79  ? 2   CYS A H    1 
ATOM   27   H HA   . CYS A 1 2  ? 3.903   22.422 50.247 1.00 74.26  ? 2   CYS A HA   1 
ATOM   28   H HB2  . CYS A 1 2  ? 6.364   21.317 49.417 1.00 61.19  ? 2   CYS A HB2  1 
ATOM   29   H HB3  . CYS A 1 2  ? 5.955   22.846 49.294 1.00 61.19  ? 2   CYS A HB3  1 
ATOM   30   N N    . VAL A 1 3  ? 3.515   22.344 47.781 1.00 46.88  ? 3   VAL A N    1 
ATOM   31   C CA   . VAL A 1 3  ? 2.993   22.217 46.428 1.00 44.63  ? 3   VAL A CA   1 
ATOM   32   C C    . VAL A 1 3  ? 4.046   22.713 45.455 1.00 47.47  ? 3   VAL A C    1 
ATOM   33   O O    . VAL A 1 3  ? 4.509   23.855 45.562 1.00 49.14  ? 3   VAL A O    1 
ATOM   34   C CB   . VAL A 1 3  ? 1.695   23.015 46.246 1.00 80.66  ? 3   VAL A CB   1 
ATOM   35   C CG1  . VAL A 1 3  ? 0.922   22.460 45.063 1.00 79.42  ? 3   VAL A CG1  1 
ATOM   36   C CG2  . VAL A 1 3  ? 0.889   23.004 47.530 1.00 94.71  ? 3   VAL A CG2  1 
ATOM   37   H H    . VAL A 1 3  ? 3.577   23.160 48.044 1.00 56.16  ? 3   VAL A H    1 
ATOM   38   H HA   . VAL A 1 3  ? 2.811   21.283 46.237 1.00 53.45  ? 3   VAL A HA   1 
ATOM   39   H HB   . VAL A 1 3  ? 1.921   23.937 46.046 1.00 96.81  ? 3   VAL A HB   1 
ATOM   40   H HG11 . VAL A 1 3  ? 0.104   22.969 44.954 1.00 95.32  ? 3   VAL A HG11 1 
ATOM   41   H HG12 . VAL A 1 3  ? 1.469   22.537 44.265 1.00 95.32  ? 3   VAL A HG12 1 
ATOM   42   H HG13 . VAL A 1 3  ? 0.713   21.528 45.232 1.00 95.32  ? 3   VAL A HG13 1 
ATOM   43   H HG21 . VAL A 1 3  ? 0.074   23.513 47.395 1.00 113.67 ? 3   VAL A HG21 1 
ATOM   44   H HG22 . VAL A 1 3  ? 0.673   22.087 47.759 1.00 113.67 ? 3   VAL A HG22 1 
ATOM   45   H HG23 . VAL A 1 3  ? 1.417   23.407 48.237 1.00 113.67 ? 3   VAL A HG23 1 
ATOM   46   N N    . PHE A 1 4  ? 4.396   21.873 44.492 1.00 52.57  ? 4   PHE A N    1 
ATOM   47   C CA   . PHE A 1 4  ? 5.388   22.219 43.487 1.00 54.53  ? 4   PHE A CA   1 
ATOM   48   C C    . PHE A 1 4  ? 4.758   22.151 42.106 1.00 55.11  ? 4   PHE A C    1 
ATOM   49   O O    . PHE A 1 4  ? 3.872   21.341 41.874 1.00 52.90  ? 4   PHE A O    1 
ATOM   50   C CB   . PHE A 1 4  ? 6.583   21.275 43.563 1.00 59.34  ? 4   PHE A CB   1 
ATOM   51   C CG   . PHE A 1 4  ? 7.281   21.281 44.890 1.00 65.81  ? 4   PHE A CG   1 
ATOM   52   C CD1  . PHE A 1 4  ? 8.025   22.378 45.286 1.00 75.02  ? 4   PHE A CD1  1 
ATOM   53   C CD2  . PHE A 1 4  ? 7.209   20.181 45.731 1.00 68.89  ? 4   PHE A CD2  1 
ATOM   54   C CE1  . PHE A 1 4  ? 8.680   22.385 46.504 1.00 82.38  ? 4   PHE A CE1  1 
ATOM   55   C CE2  . PHE A 1 4  ? 7.861   20.177 46.949 1.00 76.57  ? 4   PHE A CE2  1 
ATOM   56   C CZ   . PHE A 1 4  ? 8.597   21.279 47.339 1.00 84.15  ? 4   PHE A CZ   1 
ATOM   57   H H    . PHE A 1 4  ? 4.068   21.084 44.398 1.00 63.10  ? 4   PHE A H    1 
ATOM   58   H HA   . PHE A 1 4  ? 5.701   23.125 43.639 1.00 65.45  ? 4   PHE A HA   1 
ATOM   59   H HB2  . PHE A 1 4  ? 6.276   20.370 43.394 1.00 71.23  ? 4   PHE A HB2  1 
ATOM   60   H HB3  . PHE A 1 4  ? 7.229   21.534 42.887 1.00 71.23  ? 4   PHE A HB3  1 
ATOM   61   H HD1  . PHE A 1 4  ? 8.084   23.120 44.728 1.00 90.04  ? 4   PHE A HD1  1 
ATOM   62   H HD2  . PHE A 1 4  ? 6.715   19.437 45.473 1.00 82.68  ? 4   PHE A HD2  1 
ATOM   63   H HE1  . PHE A 1 4  ? 9.175   23.128 46.763 1.00 98.88  ? 4   PHE A HE1  1 
ATOM   64   H HE2  . PHE A 1 4  ? 7.802   19.435 47.507 1.00 91.91  ? 4   PHE A HE2  1 
ATOM   65   H HZ   . PHE A 1 4  ? 9.035   21.281 48.159 1.00 101.00 ? 4   PHE A HZ   1 
HETATM 66   C C1   . MEA A 1 5  ? 6.583   23.375 41.178 1.00 73.50  ? 5   MEA A C1   1 
HETATM 67   N N    . MEA A 1 5  ? 5.212   22.999 41.188 1.00 55.96  ? 5   MEA A N    1 
HETATM 68   C CA   . MEA A 1 5  ? 4.663   22.979 39.849 1.00 46.40  ? 5   MEA A CA   1 
HETATM 69   C C    . MEA A 1 5  ? 5.601   22.221 38.872 1.00 48.69  ? 5   MEA A C    1 
HETATM 70   O O    . MEA A 1 5  ? 6.724   22.687 38.560 1.00 40.41  ? 5   MEA A O    1 
HETATM 71   C CB   . MEA A 1 5  ? 4.413   24.348 39.403 1.00 44.97  ? 5   MEA A CB   1 
HETATM 72   C CG   . MEA A 1 5  ? 3.474   24.942 40.468 1.00 67.05  ? 5   MEA A CG   1 
HETATM 73   C CD1  . MEA A 1 5  ? 3.984   25.653 41.554 1.00 83.07  ? 5   MEA A CD1  1 
HETATM 74   C CE1  . MEA A 1 5  ? 3.120   26.173 42.522 1.00 75.09  ? 5   MEA A CE1  1 
HETATM 75   C CZ   . MEA A 1 5  ? 1.746   25.973 42.401 1.00 68.69  ? 5   MEA A CZ   1 
HETATM 76   C CE2  . MEA A 1 5  ? 1.232   25.252 41.314 1.00 69.91  ? 5   MEA A CE2  1 
HETATM 77   C CD2  . MEA A 1 5  ? 2.082   24.736 40.358 1.00 68.40  ? 5   MEA A CD2  1 
HETATM 78   H HC1  . MEA A 1 5  ? 6.730   24.076 40.487 1.00 88.22  ? 5   MEA A HC1  1 
HETATM 79   H HC2  . MEA A 1 5  ? 6.832   23.728 42.062 1.00 88.22  ? 5   MEA A HC2  1 
HETATM 80   H HC3  . MEA A 1 5  ? 7.146   22.579 40.967 1.00 88.22  ? 5   MEA A HC3  1 
HETATM 81   H HA   . MEA A 1 5  ? 3.797   22.501 39.877 1.00 55.70  ? 5   MEA A HA   1 
HETATM 82   H HB1  . MEA A 1 5  ? 3.975   24.349 38.520 1.00 53.99  ? 5   MEA A HB1  1 
HETATM 83   H HB2  . MEA A 1 5  ? 5.259   24.856 39.367 1.00 53.99  ? 5   MEA A HB2  1 
HETATM 84   H HD1  . MEA A 1 5  ? 4.942   25.791 41.637 1.00 99.70  ? 5   MEA A HD1  1 
HETATM 85   H HE1  . MEA A 1 5  ? 3.479   26.682 43.285 1.00 90.12  ? 5   MEA A HE1  1 
HETATM 86   H HZ   . MEA A 1 5  ? 1.130   26.344 43.086 1.00 82.45  ? 5   MEA A HZ   1 
HETATM 87   H HE2  . MEA A 1 5  ? 0.282   25.117 41.235 1.00 83.91  ? 5   MEA A HE2  1 
HETATM 88   H HD2  . MEA A 1 5  ? 1.520   24.276 39.700 1.00 82.10  ? 5   MEA A HD2  1 
ATOM   89   N N    . CYS A 1 6  ? 5.127   21.070 38.393 1.00 43.57  ? 6   CYS A N    1 
ATOM   90   C CA   . CYS A 1 6  ? 5.959   20.171 37.605 1.00 41.79  ? 6   CYS A CA   1 
ATOM   91   C C    . CYS A 1 6  ? 5.225   19.618 36.380 1.00 44.65  ? 6   CYS A C    1 
ATOM   92   O O    . CYS A 1 6  ? 4.001   19.617 36.332 1.00 45.96  ? 6   CYS A O    1 
ATOM   93   C CB   . CYS A 1 6  ? 6.441   19.020 38.495 1.00 51.13  ? 6   CYS A CB   1 
ATOM   94   S SG   . CYS A 1 6  ? 7.099   19.566 40.112 1.00 50.79  ? 6   CYS A SG   1 
ATOM   95   H H    . CYS A 1 6  ? 4.323   20.788 38.514 1.00 52.30  ? 6   CYS A H    1 
ATOM   96   H HA   . CYS A 1 6  ? 6.739   20.656 37.293 1.00 50.16  ? 6   CYS A HA   1 
ATOM   97   H HB2  . CYS A 1 6  ? 5.697   18.423 38.664 1.00 61.38  ? 6   CYS A HB2  1 
ATOM   98   H HB3  . CYS A 1 6  ? 7.148   18.543 38.033 1.00 61.38  ? 6   CYS A HB3  1 
ATOM   99   N N    . GLU A 1 7  ? 5.981   19.126 35.402 1.00 41.85  ? 7   GLU A N    1 
ATOM   100  C CA   . GLU A 1 7  ? 5.409   18.543 34.200 1.00 40.81  ? 7   GLU A CA   1 
ATOM   101  C C    . GLU A 1 7  ? 6.281   17.390 33.744 1.00 49.55  ? 7   GLU A C    1 
ATOM   102  O O    . GLU A 1 7  ? 7.502   17.411 33.912 1.00 51.34  ? 7   GLU A O    1 
ATOM   103  C CB   . GLU A 1 7  ? 5.268   19.558 33.056 1.00 44.49  ? 7   GLU A CB   1 
ATOM   104  C CG   . GLU A 1 7  ? 6.501   20.445 32.804 1.00 49.15  ? 7   GLU A CG   1 
ATOM   105  C CD   . GLU A 1 7  ? 7.676   19.709 32.185 1.00 54.23  ? 7   GLU A CD   1 
ATOM   106  O OE1  . GLU A 1 7  ? 8.812   19.960 32.624 1.00 50.91  ? 7   GLU A OE1  1 
ATOM   107  O OE2  . GLU A 1 7  ? 7.473   18.883 31.268 1.00 51.21  ? 7   GLU A OE2  1 
ATOM   108  H H    . GLU A 1 7  ? 6.841   19.121 35.414 1.00 50.24  ? 7   GLU A H    1 
ATOM   109  H HA   . GLU A 1 7  ? 4.527   18.194 34.405 1.00 48.99  ? 7   GLU A HA   1 
ATOM   110  H HB2  . GLU A 1 7  ? 5.085   19.074 32.236 1.00 53.41  ? 7   GLU A HB2  1 
ATOM   111  H HB3  . GLU A 1 7  ? 4.523   20.146 33.257 1.00 53.41  ? 7   GLU A HB3  1 
ATOM   112  H HG2  . GLU A 1 7  ? 6.251   21.163 32.202 1.00 59.00  ? 7   GLU A HG2  1 
ATOM   113  H HG3  . GLU A 1 7  ? 6.797   20.815 33.651 1.00 59.00  ? 7   GLU A HG3  1 
ATOM   114  N N    . ASP A 1 8  ? 5.638   16.385 33.163 1.00 50.53  ? 8   ASP A N    1 
ATOM   115  C CA   . ASP A 1 8  ? 6.337   15.208 32.680 1.00 55.54  ? 8   ASP A CA   1 
ATOM   116  C C    . ASP A 1 8  ? 5.977   14.946 31.228 1.00 59.69  ? 8   ASP A C    1 
ATOM   117  O O    . ASP A 1 8  ? 5.605   13.835 30.871 1.00 65.17  ? 8   ASP A O    1 
ATOM   118  C CB   . ASP A 1 8  ? 5.989   13.994 33.541 1.00 63.37  ? 8   ASP A CB   1 
ATOM   119  C CG   . ASP A 1 8  ? 6.857   12.790 33.233 1.00 89.87  ? 8   ASP A CG   1 
ATOM   120  O OD1  . ASP A 1 8  ? 7.975   12.983 32.701 1.00 85.49  ? 8   ASP A OD1  1 
ATOM   121  O OD2  . ASP A 1 8  ? 6.417   11.650 33.516 1.00 104.25 ? 8   ASP A OD2  1 
ATOM   122  H H    . ASP A 1 8  ? 4.787   16.363 33.036 1.00 60.66  ? 8   ASP A H    1 
ATOM   123  H HA   . ASP A 1 8  ? 7.294   15.357 32.735 1.00 66.67  ? 8   ASP A HA   1 
ATOM   124  H HB2  . ASP A 1 8  ? 6.113   14.222 34.475 1.00 76.06  ? 8   ASP A HB2  1 
ATOM   125  H HB3  . ASP A 1 8  ? 5.065   13.746 33.379 1.00 76.06  ? 8   ASP A HB3  1 
HETATM 126  N N    . ORN A 1 9  ? 3.524   19.424 27.653 1.00 99.92  ? 9   ORN A N    1 
HETATM 127  C CA   . ORN A 1 9  ? 2.994   18.583 28.778 1.00 72.61  ? 9   ORN A CA   1 
HETATM 128  C CB   . ORN A 1 9  ? 4.138   17.788 29.423 1.00 62.60  ? 9   ORN A CB   1 
HETATM 129  C CG   . ORN A 1 9  ? 5.011   17.059 28.396 1.00 60.11  ? 9   ORN A CG   1 
HETATM 130  C CD   . ORN A 1 9  ? 5.746   15.839 28.962 1.00 63.44  ? 9   ORN A CD   1 
HETATM 131  N NE   . ORN A 1 9  ? 6.070   16.010 30.361 1.00 58.55  ? 9   ORN A NE   1 
HETATM 132  C C    . ORN A 1 9  ? 2.303   19.478 29.825 1.00 60.68  ? 9   ORN A C    1 
HETATM 133  O O    . ORN A 1 9  ? 2.601   20.674 29.950 1.00 50.13  ? 9   ORN A O    1 
HETATM 134  H H    . ORN A 1 9  ? 3.763   18.881 26.819 1.00 119.93 ? 9   ORN A H    1 
HETATM 135  H HA   . ORN A 1 9  ? 2.230   17.938 28.332 1.00 87.15  ? 9   ORN A HA   1 
HETATM 136  H HB2  . ORN A 1 9  ? 4.784   18.480 29.982 1.00 75.14  ? 9   ORN A HB2  1 
HETATM 137  H HB3  . ORN A 1 9  ? 3.708   17.035 30.099 1.00 75.14  ? 9   ORN A HB3  1 
HETATM 138  H HG2  . ORN A 1 9  ? 5.749   17.762 27.993 1.00 72.15  ? 9   ORN A HG2  1 
HETATM 139  H HG3  . ORN A 1 9  ? 4.366   16.720 27.578 1.00 72.15  ? 9   ORN A HG3  1 
HETATM 140  H HD2  . ORN A 1 9  ? 6.675   15.701 28.401 1.00 76.15  ? 9   ORN A HD2  1 
HETATM 141  H HD3  . ORN A 1 9  ? 5.100   14.963 28.856 1.00 76.15  ? 9   ORN A HD3  1 
HETATM 142  H HE1  . ORN A 1 9  ? 6.376   16.938 30.646 1.00 70.28  ? 9   ORN A HE1  1 
ATOM   143  N N    . ALA A 1 10 ? 1.340   18.885 30.603 1.00 47.89  ? 10  ALA A N    1 
ATOM   144  C CA   . ALA A 1 10 ? 0.639   19.673 31.613 1.00 46.06  ? 10  ALA A CA   1 
ATOM   145  C C    . ALA A 1 10 ? 1.562   19.997 32.790 1.00 49.67  ? 10  ALA A C    1 
ATOM   146  O O    . ALA A 1 10 ? 2.263   19.119 33.295 1.00 45.39  ? 10  ALA A O    1 
ATOM   147  C CB   . ALA A 1 10 ? -0.594  18.949 32.101 1.00 50.89  ? 10  ALA A CB   1 
ATOM   148  H H    . ALA A 1 10 ? 1.097   18.061 30.552 1.00 57.48  ? 10  ALA A H    1 
ATOM   149  H HA   . ALA A 1 10 ? 0.355   20.511 31.217 1.00 55.29  ? 10  ALA A HA   1 
ATOM   150  H HB1  . ALA A 1 10 ? -1.037  19.495 32.769 1.00 61.08  ? 10  ALA A HB1  1 
ATOM   151  H HB2  . ALA A 1 10 ? -1.189  18.798 31.350 1.00 61.08  ? 10  ALA A HB2  1 
ATOM   152  H HB3  . ALA A 1 10 ? -0.329  18.101 32.489 1.00 61.08  ? 10  ALA A HB3  1 
ATOM   153  N N    . VAL A 1 11 ? 1.553   21.261 33.213 1.00 46.09  ? 11  VAL A N    1 
ATOM   154  C CA   . VAL A 1 11 ? 2.292   21.723 34.387 1.00 50.50  ? 11  VAL A CA   1 
ATOM   155  C C    . VAL A 1 11 ? 1.304   21.756 35.542 1.00 45.07  ? 11  VAL A C    1 
ATOM   156  O O    . VAL A 1 11 ? 0.413   22.607 35.578 1.00 47.98  ? 11  VAL A O    1 
ATOM   157  C CB   . VAL A 1 11 ? 2.919   23.106 34.162 1.00 48.40  ? 11  VAL A CB   1 
ATOM   158  C CG1  . VAL A 1 11 ? 3.764   23.508 35.356 1.00 46.65  ? 11  VAL A CG1  1 
ATOM   159  C CG2  . VAL A 1 11 ? 3.772   23.104 32.910 1.00 59.00  ? 11  VAL A CG2  1 
ATOM   160  H H    . VAL A 1 11 ? 1.112   21.889 32.824 1.00 55.33  ? 11  VAL A H    1 
ATOM   161  H HA   . VAL A 1 11 ? 2.998   21.092 34.598 1.00 60.62  ? 11  VAL A HA   1 
ATOM   162  H HB   . VAL A 1 11 ? 2.215   23.764 34.050 1.00 58.10  ? 11  VAL A HB   1 
ATOM   163  H HG11 . VAL A 1 11 ? 4.148   24.383 35.190 1.00 56.00  ? 11  VAL A HG11 1 
ATOM   164  H HG12 . VAL A 1 11 ? 3.200   23.538 36.145 1.00 56.00  ? 11  VAL A HG12 1 
ATOM   165  H HG13 . VAL A 1 11 ? 4.469   22.854 35.478 1.00 56.00  ? 11  VAL A HG13 1 
ATOM   166  H HG21 . VAL A 1 11 ? 4.156   23.987 32.790 1.00 70.81  ? 11  VAL A HG21 1 
ATOM   167  H HG22 . VAL A 1 11 ? 4.477   22.446 33.010 1.00 70.81  ? 11  VAL A HG22 1 
ATOM   168  H HG23 . VAL A 1 11 ? 3.214   22.879 32.149 1.00 70.81  ? 11  VAL A HG23 1 
ATOM   169  N N    . ILE A 1 12 ? 1.451   20.838 36.491 1.00 44.76  ? 12  ILE A N    1 
ATOM   170  C CA   . ILE A 1 12 ? 0.446   20.645 37.526 1.00 46.48  ? 12  ILE A CA   1 
ATOM   171  C C    . ILE A 1 12 ? 1.070   20.859 38.893 1.00 49.10  ? 12  ILE A C    1 
ATOM   172  O O    . ILE A 1 12 ? 2.286   20.766 39.080 1.00 49.34  ? 12  ILE A O    1 
ATOM   173  C CB   . ILE A 1 12 ? -0.188  19.250 37.451 1.00 46.63  ? 12  ILE A CB   1 
ATOM   174  C CG1  . ILE A 1 12 ? 0.911   18.182 37.481 1.00 51.76  ? 12  ILE A CG1  1 
ATOM   175  C CG2  . ILE A 1 12 ? -1.045  19.154 36.204 1.00 60.61  ? 12  ILE A CG2  1 
ATOM   176  C CD1  . ILE A 1 12 ? 0.403   16.780 37.638 1.00 67.85  ? 12  ILE A CD1  1 
ATOM   177  H H    . ILE A 1 12 ? 2.128   20.312 36.558 1.00 53.74  ? 12  ILE A H    1 
ATOM   178  H HA   . ILE A 1 12 ? -0.258  21.302 37.410 1.00 55.80  ? 12  ILE A HA   1 
ATOM   179  H HB   . ILE A 1 12 ? -0.757  19.128 38.226 1.00 55.97  ? 12  ILE A HB   1 
ATOM   180  H HG12 . ILE A 1 12 ? 1.409   18.224 36.649 1.00 62.13  ? 12  ILE A HG12 1 
ATOM   181  H HG13 . ILE A 1 12 ? 1.504   18.366 38.227 1.00 62.13  ? 12  ILE A HG13 1 
ATOM   182  H HG21 . ILE A 1 12 ? -1.443  18.271 36.162 1.00 72.75  ? 12  ILE A HG21 1 
ATOM   183  H HG22 . ILE A 1 12 ? -1.741  19.829 36.247 1.00 72.75  ? 12  ILE A HG22 1 
ATOM   184  H HG23 . ILE A 1 12 ? -0.487  19.303 35.425 1.00 72.75  ? 12  ILE A HG23 1 
ATOM   185  H HD11 . ILE A 1 12 ? 1.158   16.170 37.647 1.00 81.44  ? 12  ILE A HD11 1 
ATOM   186  H HD12 . ILE A 1 12 ? -0.087  16.714 38.472 1.00 81.44  ? 12  ILE A HD12 1 
ATOM   187  H HD13 . ILE A 1 12 ? -0.182  16.571 36.892 1.00 81.44  ? 12  ILE A HD13 1 
ATOM   188  N N    . GLY A 1 13 ? 0.207   21.127 39.868 1.00 49.79  ? 13  GLY A N    1 
ATOM   189  C CA   . GLY A 1 13 ? 0.661   21.228 41.240 1.00 46.78  ? 13  GLY A CA   1 
ATOM   190  C C    . GLY A 1 13 ? 0.861   19.839 41.792 1.00 51.46  ? 13  GLY A C    1 
ATOM   191  O O    . GLY A 1 13 ? 0.012   18.961 41.614 1.00 56.60  ? 13  GLY A O    1 
ATOM   192  H H    . GLY A 1 13 ? -0.637  21.253 39.759 1.00 59.76  ? 13  GLY A H    1 
ATOM   193  H HA2  . GLY A 1 13 ? 1.501   21.711 41.280 1.00 56.15  ? 13  GLY A HA2  1 
ATOM   194  H HA3  . GLY A 1 13 ? 0.001   21.693 41.778 1.00 56.15  ? 13  GLY A HA3  1 
ATOM   195  N N    . LEU A 1 14 ? 1.997   19.627 42.436 1.00 49.15  ? 14  LEU A N    1 
ATOM   196  C CA   . LEU A 1 14 ? 2.282   18.338 43.063 1.00 57.13  ? 14  LEU A CA   1 
ATOM   197  C C    . LEU A 1 14 ? 2.399   18.514 44.573 1.00 61.24  ? 14  LEU A C    1 
ATOM   198  O O    . LEU A 1 14 ? 3.158   19.370 45.021 1.00 45.01  ? 14  LEU A O    1 
ATOM   199  C CB   . LEU A 1 14 ? 3.576   17.751 42.492 1.00 57.65  ? 14  LEU A CB   1 
ATOM   200  C CG   . LEU A 1 14 ? 3.542   16.330 41.957 1.00 70.91  ? 14  LEU A CG   1 
ATOM   201  C CD1  . LEU A 1 14 ? 2.442   16.150 40.909 1.00 75.89  ? 14  LEU A CD1  1 
ATOM   202  C CD2  . LEU A 1 14 ? 4.911   16.000 41.374 1.00 87.40  ? 14  LEU A CD2  1 
ATOM   203  H H    . LEU A 1 14 ? 2.623   20.210 42.526 1.00 59.00  ? 14  LEU A H    1 
ATOM   204  H HA   . LEU A 1 14 ? 1.557   17.721 42.880 1.00 68.57  ? 14  LEU A HA   1 
ATOM   205  H HB2  . LEU A 1 14 ? 3.864   18.320 41.762 1.00 69.19  ? 14  LEU A HB2  1 
ATOM   206  H HB3  . LEU A 1 14 ? 4.246   17.772 43.193 1.00 69.19  ? 14  LEU A HB3  1 
ATOM   207  H HG   . LEU A 1 14 ? 3.367   15.717 42.689 1.00 85.11  ? 14  LEU A HG   1 
ATOM   208  H HD11 . LEU A 1 14 ? 2.453   15.233 40.594 1.00 91.09  ? 14  LEU A HD11 1 
ATOM   209  H HD12 . LEU A 1 14 ? 1.584   16.350 41.315 1.00 91.09  ? 14  LEU A HD12 1 
ATOM   210  H HD13 . LEU A 1 14 ? 2.608   16.757 40.171 1.00 91.09  ? 14  LEU A HD13 1 
ATOM   211  H HD21 . LEU A 1 14 ? 4.896   15.093 41.030 1.00 104.90 ? 14  LEU A HD21 1 
ATOM   212  H HD22 . LEU A 1 14 ? 5.106   16.623 40.656 1.00 104.90 ? 14  LEU A HD22 1 
ATOM   213  H HD23 . LEU A 1 14 ? 5.579   16.078 42.072 1.00 104.90 ? 14  LEU A HD23 1 
HETATM 214  N N    . ORN A 1 15 ? 1.658   17.716 45.348 1.00 51.94  ? 15  ORN A N    1 
HETATM 215  C CA   . ORN A 1 15 ? 1.676   17.840 46.654 1.00 50.35  ? 15  ORN A CA   1 
HETATM 216  C CB   . ORN A 1 15 ? 0.242   17.857 47.160 1.00 52.42  ? 15  ORN A CB   1 
HETATM 217  C CG   . ORN A 1 15 ? 0.129   17.547 48.640 1.00 72.17  ? 15  ORN A CG   1 
HETATM 218  C CD   . ORN A 1 15 ? -1.326  17.607 49.077 1.00 69.19  ? 15  ORN A CD   1 
HETATM 219  N NE   . ORN A 1 15 ? -1.459  17.253 50.456 1.00 73.90  ? 15  ORN A NE   1 
HETATM 220  C C    . ORN A 1 15 ? 2.542   16.977 47.226 1.00 71.25  ? 15  ORN A C    1 
HETATM 221  O O    . ORN A 1 15 ? 2.289   15.784 47.241 1.00 61.44  ? 15  ORN A O    1 
HETATM 222  H H    . ORN A 1 15 ? 1.122   17.066 44.994 1.00 62.34  ? 15  ORN A H    1 
HETATM 223  H HA   . ORN A 1 15 ? 1.943   18.753 46.893 1.00 60.32  ? 15  ORN A HA   1 
HETATM 224  H HB2  . ORN A 1 15 ? -0.287  17.212 46.650 1.00 62.81  ? 15  ORN A HB2  1 
HETATM 225  H HB3  . ORN A 1 15 ? -0.123  18.752 47.012 1.00 62.81  ? 15  ORN A HB3  1 
HETATM 226  H HG2  . ORN A 1 15 ? 0.646   18.204 49.149 1.00 86.62  ? 15  ORN A HG2  1 
HETATM 227  H HG3  . ORN A 1 15 ? 0.484   16.652 48.812 1.00 86.62  ? 15  ORN A HG3  1 
HETATM 228  H HD2  . ORN A 1 15 ? -1.852  16.984 48.533 1.00 83.04  ? 15  ORN A HD2  1 
HETATM 229  H HD3  . ORN A 1 15 ? -1.665  18.517 48.943 1.00 83.04  ? 15  ORN A HD3  1 
HETATM 230  H HE1  . ORN A 1 15 ? -1.155  16.396 50.583 1.00 88.70  ? 15  ORN A HE1  1 
HETATM 231  H HE2  . ORN A 1 15 ? -0.965  17.831 50.970 1.00 88.70  ? 15  ORN A HE2  1 
HETATM 232  H HN3  . ORN A 1 15 ? -2.342  17.304 50.702 1.00 88.70  ? 15  ORN A HN3  1 
ATOM   233  N N    . VAL A 1 16 ? 3.658   17.478 47.748 1.00 51.67  ? 16  VAL A N    1 
ATOM   234  C CA   . VAL A 1 16 ? 4.704   16.659 48.372 1.00 60.59  ? 16  VAL A CA   1 
ATOM   235  C C    . VAL A 1 16 ? 4.801   16.846 49.886 1.00 69.54  ? 16  VAL A C    1 
ATOM   236  O O    . VAL A 1 16 ? 5.555   17.685 50.373 1.00 56.15  ? 16  VAL A O    1 
ATOM   237  C CB   . VAL A 1 16 ? 6.072   16.957 47.742 1.00 63.88  ? 16  VAL A CB   1 
ATOM   238  C CG1  . VAL A 1 16 ? 7.131   16.031 48.315 1.00 68.81  ? 16  VAL A CG1  1 
ATOM   239  C CG2  . VAL A 1 16 ? 5.998   16.818 46.238 1.00 68.15  ? 16  VAL A CG2  1 
ATOM   240  H H    . VAL A 1 16 ? 3.839   18.318 47.724 1.00 61.90  ? 16  VAL A H    1 
ATOM   241  H HA   . VAL A 1 16 ? 4.503   15.725 48.206 1.00 72.73  ? 16  VAL A HA   1 
ATOM   242  H HB   . VAL A 1 16 ? 6.325   17.870 47.949 1.00 76.67  ? 16  VAL A HB   1 
ATOM   243  H HG11 . VAL A 1 16 ? 7.985   16.237 47.904 1.00 82.59  ? 16  VAL A HG11 1 
ATOM   244  H HG12 . VAL A 1 16 ? 7.184   16.168 49.274 1.00 82.59  ? 16  VAL A HG12 1 
ATOM   245  H HG13 . VAL A 1 16 ? 6.884   15.113 48.124 1.00 82.59  ? 16  VAL A HG13 1 
ATOM   246  H HG21 . VAL A 1 16 ? 6.871   17.010 45.861 1.00 81.80  ? 16  VAL A HG21 1 
ATOM   247  H HG22 . VAL A 1 16 ? 5.734   15.911 46.018 1.00 81.80  ? 16  VAL A HG22 1 
ATOM   248  H HG23 . VAL A 1 16 ? 5.344   17.446 45.895 1.00 81.80  ? 16  VAL A HG23 1 
HETATM 249  N N    . ORN B 1 1  ? 17.775  33.122 48.291 1.00 54.55  ? 1   ORN C N    1 
HETATM 250  C CA   . ORN B 1 1  ? 16.896  32.126 48.846 1.00 52.67  ? 1   ORN C CA   1 
HETATM 251  C CB   . ORN B 1 1  ? 16.367  32.591 50.210 1.00 50.04  ? 1   ORN C CB   1 
HETATM 252  C CG   . ORN B 1 1  ? 17.369  32.148 51.334 1.00 54.79  ? 1   ORN C CG   1 
HETATM 253  C CD   . ORN B 1 1  ? 16.881  32.250 52.741 1.00 57.36  ? 1   ORN C CD   1 
HETATM 254  N NE   . ORN B 1 1  ? 15.670  31.494 52.972 1.00 51.29  ? 1   ORN C NE   1 
HETATM 255  C C    . ORN B 1 1  ? 15.744  31.804 47.863 1.00 47.71  ? 1   ORN C C    1 
HETATM 256  O O    . ORN B 1 1  ? 15.625  32.408 46.804 1.00 47.81  ? 1   ORN C O    1 
HETATM 257  H H1   . ORN B 1 1  ? 18.680  33.172 48.764 1.00 65.47  ? 1   ORN C H1   1 
HETATM 258  H H2   . ORN B 1 1  ? 17.993  32.962 47.304 1.00 65.47  ? 1   ORN C H2   1 
HETATM 259  H H3   . ORN B 1 1  ? 17.392  34.069 48.334 1.00 65.47  ? 1   ORN C H3   1 
HETATM 260  H HA   . ORN B 1 1  ? 17.502  31.219 48.931 1.00 63.23  ? 1   ORN C HA   1 
HETATM 261  H HB2  . ORN B 1 1  ? 16.271  33.685 50.222 1.00 60.07  ? 1   ORN C HB2  1 
HETATM 262  H HB3  . ORN B 1 1  ? 15.401  32.106 50.408 1.00 60.07  ? 1   ORN C HB3  1 
HETATM 263  H HG2  . ORN B 1 1  ? 18.275  32.758 51.244 1.00 65.77  ? 1   ORN C HG2  1 
HETATM 264  H HG3  . ORN B 1 1  ? 17.644  31.103 51.148 1.00 65.77  ? 1   ORN C HG3  1 
HETATM 265  H HD2  . ORN B 1 1  ? 16.671  33.302 52.955 1.00 68.85  ? 1   ORN C HD2  1 
HETATM 266  H HD3  . ORN B 1 1  ? 17.662  31.874 53.409 1.00 68.85  ? 1   ORN C HD3  1 
HETATM 267  H HE1  . ORN B 1 1  ? 15.132  31.826 53.770 1.00 61.57  ? 1   ORN C HE1  1 
ATOM   268  N N    . CYS B 1 2  ? 14.926  30.761 48.225 1.00 43.79  ? 2   CYS C N    1 
ATOM   269  C CA   . CYS B 1 2  ? 13.804  30.335 47.395 1.00 35.86  ? 2   CYS C CA   1 
ATOM   270  C C    . CYS B 1 2  ? 12.506  30.499 48.169 1.00 38.12  ? 2   CYS C C    1 
ATOM   271  O O    . CYS B 1 2  ? 12.519  30.481 49.404 1.00 34.40  ? 2   CYS C O    1 
ATOM   272  C CB   . CYS B 1 2  ? 13.938  28.870 46.960 1.00 36.26  ? 2   CYS C CB   1 
ATOM   273  S SG   . CYS B 1 2  ? 15.310  28.463 45.875 1.00 42.84  ? 2   CYS C SG   1 
ATOM   274  H H    . CYS B 1 2  ? 15.002  30.320 48.960 1.00 52.57  ? 2   CYS C H    1 
ATOM   275  H HA   . CYS B 1 2  ? 13.760  30.889 46.601 1.00 43.05  ? 2   CYS C HA   1 
ATOM   276  H HB2  . CYS B 1 2  ? 14.034  28.327 47.757 1.00 43.54  ? 2   CYS C HB2  1 
ATOM   277  H HB3  . CYS B 1 2  ? 13.124  28.618 46.497 1.00 43.54  ? 2   CYS C HB3  1 
ATOM   278  N N    . VAL B 1 3  ? 11.392  30.660 47.449 1.00 32.68  ? 3   VAL C N    1 
ATOM   279  C CA   . VAL B 1 3  ? 10.061  30.693 48.046 1.00 39.42  ? 3   VAL C CA   1 
ATOM   280  C C    . VAL B 1 3  ? 9.359   29.366 47.753 1.00 42.18  ? 3   VAL C C    1 
ATOM   281  O O    . VAL B 1 3  ? 9.211   28.973 46.588 1.00 38.36  ? 3   VAL C O    1 
ATOM   282  C CB   . VAL B 1 3  ? 9.232   31.873 47.521 1.00 49.93  ? 3   VAL C CB   1 
ATOM   283  C CG1  . VAL B 1 3  ? 7.881   31.910 48.225 1.00 44.82  ? 3   VAL C CG1  1 
ATOM   284  C CG2  . VAL B 1 3  ? 9.978   33.205 47.700 1.00 62.08  ? 3   VAL C CG2  1 
ATOM   285  H H    . VAL B 1 3  ? 11.385  30.755 46.594 1.00 39.23  ? 3   VAL C H    1 
ATOM   286  H HA   . VAL B 1 3  ? 10.146  30.786 49.008 1.00 47.33  ? 3   VAL C HA   1 
ATOM   287  H HB   . VAL B 1 3  ? 9.071   31.747 46.573 1.00 59.93  ? 3   VAL C HB   1 
ATOM   288  H HG11 . VAL B 1 3  ? 7.368   32.659 47.884 1.00 53.80  ? 3   VAL C HG11 1 
ATOM   289  H HG12 . VAL B 1 3  ? 7.411   31.080 48.050 1.00 53.80  ? 3   VAL C HG12 1 
ATOM   290  H HG13 . VAL B 1 3  ? 8.025   32.014 49.179 1.00 53.80  ? 3   VAL C HG13 1 
ATOM   291  H HG21 . VAL B 1 3  ? 9.425   33.925 47.359 1.00 74.52  ? 3   VAL C HG21 1 
ATOM   292  H HG22 . VAL B 1 3  ? 10.155  33.343 48.644 1.00 74.52  ? 3   VAL C HG22 1 
ATOM   293  H HG23 . VAL B 1 3  ? 10.814  33.167 47.209 1.00 74.52  ? 3   VAL C HG23 1 
ATOM   294  N N    . PHE B 1 4  ? 8.917   28.687 48.807 1.00 42.97  ? 4   PHE C N    1 
ATOM   295  C CA   . PHE B 1 4  ? 8.167   27.441 48.674 1.00 45.63  ? 4   PHE C CA   1 
ATOM   296  C C    . PHE B 1 4  ? 6.740   27.621 49.201 1.00 38.77  ? 4   PHE C C    1 
ATOM   297  O O    . PHE B 1 4  ? 6.544   28.372 50.148 1.00 42.78  ? 4   PHE C O    1 
ATOM   298  C CB   . PHE B 1 4  ? 8.866   26.314 49.439 1.00 54.28  ? 4   PHE C CB   1 
ATOM   299  C CG   . PHE B 1 4  ? 10.269  26.005 48.949 1.00 60.22  ? 4   PHE C CG   1 
ATOM   300  C CD1  . PHE B 1 4  ? 10.580  26.071 47.602 1.00 60.37  ? 4   PHE C CD1  1 
ATOM   301  C CD2  . PHE B 1 4  ? 11.268  25.646 49.842 1.00 66.33  ? 4   PHE C CD2  1 
ATOM   302  C CE1  . PHE B 1 4  ? 11.863  25.790 47.157 1.00 71.78  ? 4   PHE C CE1  1 
ATOM   303  C CE2  . PHE B 1 4  ? 12.553  25.351 49.398 1.00 63.28  ? 4   PHE C CE2  1 
ATOM   304  C CZ   . PHE B 1 4  ? 12.846  25.431 48.059 1.00 63.75  ? 4   PHE C CZ   1 
ATOM   305  H H    . PHE B 1 4  ? 9.040   28.931 49.623 1.00 51.58  ? 4   PHE C H    1 
ATOM   306  H HA   . PHE B 1 4  ? 8.119   27.192 47.737 1.00 54.78  ? 4   PHE C HA   1 
ATOM   307  H HB2  . PHE B 1 4  ? 8.928   26.565 50.374 1.00 65.15  ? 4   PHE C HB2  1 
ATOM   308  H HB3  . PHE B 1 4  ? 8.338   25.505 49.351 1.00 65.15  ? 4   PHE C HB3  1 
ATOM   309  H HD1  . PHE B 1 4  ? 9.923   26.313 46.989 1.00 72.46  ? 4   PHE C HD1  1 
ATOM   310  H HD2  . PHE B 1 4  ? 11.073  25.592 50.750 1.00 79.61  ? 4   PHE C HD2  1 
ATOM   311  H HE1  . PHE B 1 4  ? 12.060  25.838 46.249 1.00 86.15  ? 4   PHE C HE1  1 
ATOM   312  H HE2  . PHE B 1 4  ? 13.214  25.115 50.007 1.00 75.95  ? 4   PHE C HE2  1 
ATOM   313  H HZ   . PHE B 1 4  ? 13.706  25.240 47.758 1.00 76.52  ? 4   PHE C HZ   1 
HETATM 314  C C1   . MEA B 1 5  ? 6.007   25.668 48.039 1.00 41.91  ? 5   MEA C C1   1 
HETATM 315  N N    . MEA B 1 5  ? 5.755   26.933 48.615 1.00 40.91  ? 5   MEA C N    1 
HETATM 316  C CA   . MEA B 1 5  ? 4.373   27.040 49.079 1.00 35.20  ? 5   MEA C CA   1 
HETATM 317  C C    . MEA B 1 5  ? 3.929   25.767 49.857 1.00 40.33  ? 5   MEA C C    1 
HETATM 318  O O    . MEA B 1 5  ? 3.663   24.713 49.242 1.00 41.12  ? 5   MEA C O    1 
HETATM 319  C CB   . MEA B 1 5  ? 3.484   27.295 47.939 1.00 37.94  ? 5   MEA C CB   1 
HETATM 320  C CG   . MEA B 1 5  ? 3.830   28.695 47.412 1.00 62.95  ? 5   MEA C CG   1 
HETATM 321  C CD1  . MEA B 1 5  ? 4.783   28.861 46.404 1.00 85.60  ? 5   MEA C CD1  1 
HETATM 322  C CE1  . MEA B 1 5  ? 5.095   30.139 45.940 1.00 79.08  ? 5   MEA C CE1  1 
HETATM 323  C CZ   . MEA B 1 5  ? 4.449   31.253 46.489 1.00 72.76  ? 5   MEA C CZ   1 
HETATM 324  C CE2  . MEA B 1 5  ? 3.494   31.091 47.504 1.00 73.68  ? 5   MEA C CE2  1 
HETATM 325  C CD2  . MEA B 1 5  ? 3.186   29.824 47.968 1.00 73.94  ? 5   MEA C CD2  1 
HETATM 326  H HC1  . MEA B 1 5  ? 6.204   25.009 48.758 1.00 50.31  ? 5   MEA C HC1  1 
HETATM 327  H HC2  . MEA B 1 5  ? 6.779   25.733 47.432 1.00 50.31  ? 5   MEA C HC2  1 
HETATM 328  H HC3  . MEA B 1 5  ? 5.204   25.369 47.527 1.00 50.31  ? 5   MEA C HC3  1 
HETATM 329  H HA   . MEA B 1 5  ? 4.314   27.813 49.694 1.00 42.26  ? 5   MEA C HA   1 
HETATM 330  H HB1  . MEA B 1 5  ? 2.543   27.266 48.229 1.00 45.55  ? 5   MEA C HB1  1 
HETATM 331  H HB2  . MEA B 1 5  ? 3.640   26.620 47.236 1.00 45.55  ? 5   MEA C HB2  1 
HETATM 332  H HD1  . MEA B 1 5  ? 5.229   28.086 46.025 1.00 102.74 ? 5   MEA C HD1  1 
HETATM 333  H HE1  . MEA B 1 5  ? 5.763   30.258 45.226 1.00 94.92  ? 5   MEA C HE1  1 
HETATM 334  H HZ   . MEA B 1 5  ? 4.669   32.163 46.158 1.00 87.33  ? 5   MEA C HZ   1 
HETATM 335  H HE2  . MEA B 1 5  ? 3.054   31.862 47.878 1.00 88.43  ? 5   MEA C HE2  1 
HETATM 336  H HD2  . MEA B 1 5  ? 2.505   29.935 48.665 1.00 88.75  ? 5   MEA C HD2  1 
ATOM   337  N N    . CYS B 1 6  ? 3.834   25.890 51.179 1.00 34.41  ? 6   CYS C N    1 
ATOM   338  C CA   . CYS B 1 6  ? 3.653   24.755 52.084 1.00 43.30  ? 6   CYS C CA   1 
ATOM   339  C C    . CYS B 1 6  ? 2.546   24.988 53.097 1.00 43.71  ? 6   CYS C C    1 
ATOM   340  O O    . CYS B 1 6  ? 2.194   26.131 53.403 1.00 45.21  ? 6   CYS C O    1 
ATOM   341  C CB   . CYS B 1 6  ? 4.949   24.469 52.845 1.00 33.66  ? 6   CYS C CB   1 
ATOM   342  S SG   . CYS B 1 6  ? 6.397   24.369 51.782 1.00 47.76  ? 6   CYS C SG   1 
ATOM   343  H H    . CYS B 1 6  ? 3.873   26.646 51.588 1.00 41.32  ? 6   CYS C H    1 
ATOM   344  H HA   . CYS B 1 6  ? 3.426   23.968 51.564 1.00 51.98  ? 6   CYS C HA   1 
ATOM   345  H HB2  . CYS B 1 6  ? 5.100   25.180 53.487 1.00 40.42  ? 6   CYS C HB2  1 
ATOM   346  H HB3  . CYS B 1 6  ? 4.861   23.620 53.307 1.00 40.42  ? 6   CYS C HB3  1 
ATOM   347  N N    . GLU B 1 7  ? 2.031   23.890 53.640 1.00 45.37  ? 7   GLU C N    1 
ATOM   348  C CA   . GLU B 1 7  ? 0.997   23.942 54.660 1.00 57.84  ? 7   GLU C CA   1 
ATOM   349  C C    . GLU B 1 7  ? 1.251   22.850 55.678 1.00 63.44  ? 7   GLU C C    1 
ATOM   350  O O    . GLU B 1 7  ? 1.671   21.746 55.322 1.00 61.68  ? 7   GLU C O    1 
ATOM   351  C CB   . GLU B 1 7  ? -0.414  23.777 54.069 1.00 67.64  ? 7   GLU C CB   1 
ATOM   352  C CG   . GLU B 1 7  ? -0.618  22.585 53.102 1.00 68.52  ? 7   GLU C CG   1 
ATOM   353  C CD   . GLU B 1 7  ? -0.863  21.241 53.784 1.00 74.96  ? 7   GLU C CD   1 
ATOM   354  O OE1  . GLU B 1 7  ? -0.329  20.224 53.284 1.00 66.19  ? 7   GLU C OE1  1 
ATOM   355  O OE2  . GLU B 1 7  ? -1.602  21.184 54.794 1.00 78.35  ? 7   GLU C OE2  1 
ATOM   356  H H    . GLU B 1 7  ? 2.270   23.091 53.430 1.00 54.47  ? 7   GLU C H    1 
ATOM   357  H HA   . GLU B 1 7  ? 1.038   24.798 55.115 1.00 69.43  ? 7   GLU C HA   1 
ATOM   358  H HB2  . GLU B 1 7  ? -1.039  23.664 54.802 1.00 81.19  ? 7   GLU C HB2  1 
ATOM   359  H HB3  . GLU B 1 7  ? -0.635  24.585 53.580 1.00 81.19  ? 7   GLU C HB3  1 
ATOM   360  H HG2  . GLU B 1 7  ? -1.385  22.771 52.538 1.00 82.24  ? 7   GLU C HG2  1 
ATOM   361  H HG3  . GLU B 1 7  ? 0.176   22.494 52.551 1.00 82.24  ? 7   GLU C HG3  1 
ATOM   362  N N    . ASP B 1 8  ? 0.981   23.166 56.939 1.00 74.23  ? 8   ASP C N    1 
ATOM   363  C CA   . ASP B 1 8  ? 1.049   22.183 58.012 1.00 80.69  ? 8   ASP C CA   1 
ATOM   364  C C    . ASP B 1 8  ? -0.313  22.089 58.705 1.00 76.96  ? 8   ASP C C    1 
ATOM   365  O O    . ASP B 1 8  ? -0.461  22.463 59.868 1.00 80.95  ? 8   ASP C O    1 
ATOM   366  C CB   . ASP B 1 8  ? 2.146   22.560 59.008 1.00 91.41  ? 8   ASP C CB   1 
ATOM   367  C CG   . ASP B 1 8  ? 2.521   21.418 59.924 1.00 101.75 ? 8   ASP C CG   1 
ATOM   368  O OD1  . ASP B 1 8  ? 1.702   20.489 60.089 1.00 106.70 ? 8   ASP C OD1  1 
ATOM   369  O OD2  . ASP B 1 8  ? 3.639   21.452 60.478 1.00 106.91 ? 8   ASP C OD2  1 
ATOM   370  H H    . ASP B 1 8  ? 0.754   23.953 57.202 1.00 89.10  ? 8   ASP C H    1 
ATOM   371  H HA   . ASP B 1 8  ? 1.262   21.314 57.638 1.00 96.84  ? 8   ASP C HA   1 
ATOM   372  H HB2  . ASP B 1 8  ? 2.940   22.826 58.519 1.00 109.71 ? 8   ASP C HB2  1 
ATOM   373  H HB3  . ASP B 1 8  ? 1.834   23.296 59.559 1.00 109.71 ? 8   ASP C HB3  1 
HETATM 374  N N    . ORN B 1 9  ? -6.061  24.146 57.124 1.00 75.72  ? 9   ORN C N    1 
HETATM 375  C CA   . ORN B 1 9  ? -4.666  24.609 57.313 1.00 64.94  ? 9   ORN C CA   1 
HETATM 376  C CB   . ORN B 1 9  ? -3.694  23.420 57.240 1.00 62.24  ? 9   ORN C CB   1 
HETATM 377  C CG   . ORN B 1 9  ? -3.372  22.807 58.608 1.00 76.24  ? 9   ORN C CG   1 
HETATM 378  C CD   . ORN B 1 9  ? -2.687  21.441 58.479 1.00 79.84  ? 9   ORN C CD   1 
HETATM 379  N NE   . ORN B 1 9  ? -1.342  21.578 57.945 1.00 71.26  ? 9   ORN C NE   1 
HETATM 380  C C    . ORN B 1 9  ? -4.284  25.666 56.261 1.00 59.80  ? 9   ORN C C    1 
HETATM 381  O O    . ORN B 1 9  ? -4.698  25.617 55.097 1.00 56.43  ? 9   ORN C O    1 
HETATM 382  H H    . ORN B 1 9  ? -6.171  23.502 56.337 1.00 90.88  ? 9   ORN C H    1 
HETATM 383  H HA   . ORN B 1 9  ? -4.647  25.102 58.289 1.00 77.94  ? 9   ORN C HA   1 
HETATM 384  H HB2  . ORN B 1 9  ? -4.141  22.638 56.611 1.00 74.71  ? 9   ORN C HB2  1 
HETATM 385  H HB3  . ORN B 1 9  ? -2.746  23.764 56.804 1.00 74.71  ? 9   ORN C HB3  1 
HETATM 386  H HG2  . ORN B 1 9  ? -4.303  22.683 59.173 1.00 91.50  ? 9   ORN C HG2  1 
HETATM 387  H HG3  . ORN B 1 9  ? -2.713  23.490 59.156 1.00 91.50  ? 9   ORN C HG3  1 
HETATM 388  H HD2  . ORN B 1 9  ? -3.271  20.820 57.794 1.00 95.83  ? 9   ORN C HD2  1 
HETATM 389  H HD3  . ORN B 1 9  ? -2.633  20.977 59.469 1.00 95.83  ? 9   ORN C HD3  1 
HETATM 390  H HE1  . ORN B 1 9  ? -1.214  21.275 56.982 1.00 85.53  ? 9   ORN C HE1  1 
ATOM   391  N N    . ALA B 1 10 ? -3.457  26.659 56.722 1.00 57.44  ? 10  ALA C N    1 
ATOM   392  C CA   . ALA B 1 10 ? -2.987  27.729 55.859 1.00 52.01  ? 10  ALA C CA   1 
ATOM   393  C C    . ALA B 1 10 ? -1.925  27.200 54.914 1.00 45.41  ? 10  ALA C C    1 
ATOM   394  O O    . ALA B 1 10 ? -1.065  26.401 55.298 1.00 45.59  ? 10  ALA C O    1 
ATOM   395  C CB   . ALA B 1 10 ? -2.433  28.879 56.678 1.00 50.72  ? 10  ALA C CB   1 
ATOM   396  H H    . ALA B 1 10 ? -3.156  26.703 57.527 1.00 68.94  ? 10  ALA C H    1 
ATOM   397  H HA   . ALA B 1 10 ? -3.728  28.062 55.329 1.00 62.44  ? 10  ALA C HA   1 
ATOM   398  H HB1  . ALA B 1 10 ? -2.128  29.576 56.076 1.00 60.77  ? 10  ALA C HB1  1 
ATOM   399  H HB2  . ALA B 1 10 ? -3.134  29.222 57.254 1.00 60.77  ? 10  ALA C HB2  1 
ATOM   400  H HB3  . ALA B 1 10 ? -1.692  28.557 57.214 1.00 60.77  ? 10  ALA C HB3  1 
ATOM   401  N N    . VAL B 1 11 ? -2.019  27.638 53.667 1.00 43.67  ? 11  VAL C N    1 
ATOM   402  C CA   . VAL B 1 11 ? -0.986  27.434 52.663 1.00 40.25  ? 11  VAL C CA   1 
ATOM   403  C C    . VAL B 1 11 ? -0.269  28.767 52.497 1.00 39.71  ? 11  VAL C C    1 
ATOM   404  O O    . VAL B 1 11 ? -0.874  29.752 52.057 1.00 41.13  ? 11  VAL C O    1 
ATOM   405  C CB   . VAL B 1 11 ? -1.583  26.956 51.335 1.00 40.99  ? 11  VAL C CB   1 
ATOM   406  C CG1  . VAL B 1 11 ? -0.486  26.706 50.352 1.00 36.14  ? 11  VAL C CG1  1 
ATOM   407  C CG2  . VAL B 1 11 ? -2.419  25.719 51.542 1.00 47.35  ? 11  VAL C CG2  1 
ATOM   408  H H    . VAL B 1 11 ? -2.698  28.074 53.368 1.00 52.31  ? 11  VAL C H    1 
ATOM   409  H HA   . VAL B 1 11 ? -0.350  26.772 52.976 1.00 48.32  ? 11  VAL C HA   1 
ATOM   410  H HB   . VAL B 1 11 ? -2.157  27.652 50.976 1.00 49.20  ? 11  VAL C HB   1 
ATOM   411  H HG11 . VAL B 1 11 ? -0.874  26.404 49.516 1.00 43.27  ? 11  VAL C HG11 1 
ATOM   412  H HG12 . VAL B 1 11 ? 0.006   27.530 50.211 1.00 43.27  ? 11  VAL C HG12 1 
ATOM   413  H HG13 . VAL B 1 11 ? 0.106   26.024 50.707 1.00 43.27  ? 11  VAL C HG13 1 
ATOM   414  H HG21 . VAL B 1 11 ? -2.784  25.439 50.688 1.00 56.84  ? 11  VAL C HG21 1 
ATOM   415  H HG22 . VAL B 1 11 ? -1.859  25.018 51.909 1.00 56.84  ? 11  VAL C HG22 1 
ATOM   416  H HG23 . VAL B 1 11 ? -3.139  25.925 52.158 1.00 56.84  ? 11  VAL C HG23 1 
ATOM   417  N N    . ILE B 1 12 ? 1.008   28.813 52.860 1.00 41.10  ? 12  ILE C N    1 
ATOM   418  C CA   . ILE B 1 12 ? 1.759   30.059 52.832 1.00 49.10  ? 12  ILE C CA   1 
ATOM   419  C C    . ILE B 1 12 ? 3.084   29.857 52.118 1.00 37.43  ? 12  ILE C C    1 
ATOM   420  O O    . ILE B 1 12 ? 3.708   28.794 52.198 1.00 36.97  ? 12  ILE C O    1 
ATOM   421  C CB   . ILE B 1 12 ? 2.005   30.609 54.251 1.00 53.91  ? 12  ILE C CB   1 
ATOM   422  C CG1  . ILE B 1 12 ? 2.810   29.608 55.068 1.00 47.54  ? 12  ILE C CG1  1 
ATOM   423  C CG2  . ILE B 1 12 ? 0.660   30.948 54.955 1.00 55.58  ? 12  ILE C CG2  1 
ATOM   424  C CD1  . ILE B 1 12 ? 3.363   30.195 56.330 1.00 69.56  ? 12  ILE C CD1  1 
ATOM   425  H H    . ILE B 1 12 ? 1.464   28.134 53.127 1.00 49.34  ? 12  ILE C H    1 
ATOM   426  H HA   . ILE B 1 12 ? 1.251   30.722 52.338 1.00 58.94  ? 12  ILE C HA   1 
ATOM   427  H HB   . ILE B 1 12 ? 2.523   31.426 54.176 1.00 64.71  ? 12  ILE C HB   1 
ATOM   428  H HG12 . ILE B 1 12 ? 2.235   28.864 55.310 1.00 57.06  ? 12  ILE C HG12 1 
ATOM   429  H HG13 . ILE B 1 12 ? 3.555   29.291 54.533 1.00 57.06  ? 12  ILE C HG13 1 
ATOM   430  H HG21 . ILE B 1 12 ? 0.847   31.291 55.843 1.00 66.72  ? 12  ILE C HG21 1 
ATOM   431  H HG22 . ILE B 1 12 ? 0.191   31.618 54.434 1.00 66.72  ? 12  ILE C HG22 1 
ATOM   432  H HG23 . ILE B 1 12 ? 0.125   30.142 55.017 1.00 66.72  ? 12  ILE C HG23 1 
ATOM   433  H HD11 . ILE B 1 12 ? 3.862   29.511 56.804 1.00 83.49  ? 12  ILE C HD11 1 
ATOM   434  H HD12 . ILE B 1 12 ? 3.947   30.935 56.104 1.00 83.49  ? 12  ILE C HD12 1 
ATOM   435  H HD13 . ILE B 1 12 ? 2.628   30.509 56.880 1.00 83.49  ? 12  ILE C HD13 1 
ATOM   436  N N    . GLY B 1 13 ? 3.523   30.895 51.420 1.00 36.99  ? 13  GLY C N    1 
ATOM   437  C CA   . GLY B 1 13 ? 4.868   30.893 50.892 1.00 35.08  ? 13  GLY C CA   1 
ATOM   438  C C    . GLY B 1 13 ? 5.885   31.003 52.015 1.00 37.18  ? 13  GLY C C    1 
ATOM   439  O O    . GLY B 1 13 ? 5.714   31.770 52.965 1.00 41.05  ? 13  GLY C O    1 
ATOM   440  H H    . GLY B 1 13 ? 3.066   31.602 51.243 1.00 44.40  ? 13  GLY C H    1 
ATOM   441  H HA2  . GLY B 1 13 ? 5.028   30.070 50.404 1.00 42.12  ? 13  GLY C HA2  1 
ATOM   442  H HA3  . GLY B 1 13 ? 4.985   31.643 50.288 1.00 42.12  ? 13  GLY C HA3  1 
ATOM   443  N N    . LEU B 1 14 ? 6.933   30.198 51.921 1.00 36.75  ? 14  LEU C N    1 
ATOM   444  C CA   . LEU B 1 14 ? 8.042   30.282 52.860 1.00 44.47  ? 14  LEU C CA   1 
ATOM   445  C C    . LEU B 1 14 ? 9.305   30.791 52.154 1.00 44.47  ? 14  LEU C C    1 
ATOM   446  O O    . LEU B 1 14 ? 9.690   30.237 51.124 1.00 46.16  ? 14  LEU C O    1 
ATOM   447  C CB   . LEU B 1 14 ? 8.302   28.912 53.495 1.00 47.90  ? 14  LEU C CB   1 
ATOM   448  C CG   . LEU B 1 14 ? 7.154   28.372 54.344 1.00 55.34  ? 14  LEU C CG   1 
ATOM   449  C CD1  . LEU B 1 14 ? 7.394   26.912 54.703 1.00 60.87  ? 14  LEU C CD1  1 
ATOM   450  C CD2  . LEU B 1 14 ? 6.963   29.216 55.602 1.00 61.35  ? 14  LEU C CD2  1 
ATOM   451  H H    . LEU B 1 14 ? 7.028   29.592 51.319 1.00 44.12  ? 14  LEU C H    1 
ATOM   452  H HA   . LEU B 1 14 ? 7.817   30.907 53.567 1.00 53.39  ? 14  LEU C HA   1 
ATOM   453  H HB2  . LEU B 1 14 ? 8.471   28.271 52.788 1.00 57.50  ? 14  LEU C HB2  1 
ATOM   454  H HB3  . LEU B 1 14 ? 9.083   28.980 54.067 1.00 57.50  ? 14  LEU C HB3  1 
ATOM   455  H HG   . LEU B 1 14 ? 6.335   28.420 53.828 1.00 66.42  ? 14  LEU C HG   1 
ATOM   456  H HD11 . LEU B 1 14 ? 6.652   26.594 55.241 1.00 73.06  ? 14  LEU C HD11 1 
ATOM   457  H HD12 . LEU B 1 14 ? 7.457   26.392 53.886 1.00 73.06  ? 14  LEU C HD12 1 
ATOM   458  H HD13 . LEU B 1 14 ? 8.221   26.842 55.205 1.00 73.06  ? 14  LEU C HD13 1 
ATOM   459  H HD21 . LEU B 1 14 ? 6.229   28.849 56.119 1.00 73.65  ? 14  LEU C HD21 1 
ATOM   460  H HD22 . LEU B 1 14 ? 7.780   29.194 56.124 1.00 73.65  ? 14  LEU C HD22 1 
ATOM   461  H HD23 . LEU B 1 14 ? 6.761   30.128 55.341 1.00 73.65  ? 14  LEU C HD23 1 
HETATM 462  N N    . ORN B 1 15 ? 9.937   31.835 52.703 1.00 39.40  ? 15  ORN C N    1 
HETATM 463  C CA   . ORN B 1 15 ? 11.120  32.226 52.268 1.00 40.66  ? 15  ORN C CA   1 
HETATM 464  C CB   . ORN B 1 15 ? 11.227  33.733 52.380 1.00 42.43  ? 15  ORN C CB   1 
HETATM 465  C CG   . ORN B 1 15 ? 12.634  34.242 52.552 1.00 43.23  ? 15  ORN C CG   1 
HETATM 466  C CD   . ORN B 1 15 ? 12.659  35.756 52.424 1.00 49.18  ? 15  ORN C CD   1 
HETATM 467  N NE   . ORN B 1 15 ? 14.015  36.190 52.460 1.00 53.57  ? 15  ORN C NE   1 
HETATM 468  C C    . ORN B 1 15 ? 12.154  31.526 52.820 1.00 42.59  ? 15  ORN C C    1 
HETATM 469  O O    . ORN B 1 15 ? 12.452  31.692 53.989 1.00 41.26  ? 15  ORN C O    1 
HETATM 470  H H    . ORN B 1 15 ? 9.570   32.306 53.395 1.00 47.30  ? 15  ORN C H    1 
HETATM 471  H HA   . ORN B 1 15 ? 11.163  32.133 51.292 1.00 48.81  ? 15  ORN C HA   1 
HETATM 472  H HB2  . ORN B 1 15 ? 10.680  34.037 53.132 1.00 50.93  ? 15  ORN C HB2  1 
HETATM 473  H HB3  . ORN B 1 15 ? 10.868  34.122 51.558 1.00 50.93  ? 15  ORN C HB3  1 
HETATM 474  H HG2  . ORN B 1 15 ? 12.972  33.981 53.432 1.00 51.90  ? 15  ORN C HG2  1 
HETATM 475  H HG3  . ORN B 1 15 ? 13.203  33.854 51.858 1.00 51.90  ? 15  ORN C HG3  1 
HETATM 476  H HD2  . ORN B 1 15 ? 12.162  36.159 53.166 1.00 59.04  ? 15  ORN C HD2  1 
HETATM 477  H HD3  . ORN B 1 15 ? 12.252  36.020 51.573 1.00 59.04  ? 15  ORN C HD3  1 
HETATM 478  H HE1  . ORN B 1 15 ? 14.046  37.104 52.374 1.00 64.30  ? 15  ORN C HE1  1 
HETATM 479  H HE2  . ORN B 1 15 ? 14.479  35.803 51.769 1.00 64.30  ? 15  ORN C HE2  1 
HETATM 480  H HN3  . ORN B 1 15 ? 14.394  35.945 53.259 1.00 64.30  ? 15  ORN C HN3  1 
ATOM   481  N N    . VAL B 1 16 ? 12.795  30.657 52.051 1.00 47.52  ? 16  VAL C N    1 
ATOM   482  C CA   . VAL B 1 16 ? 13.876  29.912 52.703 1.00 45.72  ? 16  VAL C CA   1 
ATOM   483  C C    . VAL B 1 16 ? 15.204  30.443 52.211 1.00 47.70  ? 16  VAL C C    1 
ATOM   484  O O    . VAL B 1 16 ? 15.754  29.980 51.212 1.00 42.38  ? 16  VAL C O    1 
ATOM   485  C CB   . VAL B 1 16 ? 13.748  28.398 52.470 1.00 59.26  ? 16  VAL C CB   1 
ATOM   486  C CG1  . VAL B 1 16 ? 12.424  27.892 53.067 1.00 68.50  ? 16  VAL C CG1  1 
ATOM   487  C CG2  . VAL B 1 16 ? 13.798  28.052 50.999 1.00 65.95  ? 16  VAL C CG2  1 
ATOM   488  H H    . VAL B 1 16 ? 12.671  30.445 51.227 1.00 57.05  ? 16  VAL C H    1 
ATOM   489  H HA   . VAL B 1 16 ? 13.831  30.069 53.659 1.00 54.88  ? 16  VAL C HA   1 
ATOM   490  H HB   . VAL B 1 16 ? 14.478  27.941 52.916 1.00 71.13  ? 16  VAL C HB   1 
ATOM   491  H HG11 . VAL B 1 16 ? 12.354  26.936 52.914 1.00 82.21  ? 16  VAL C HG11 1 
ATOM   492  H HG12 . VAL B 1 16 ? 12.417  28.076 54.019 1.00 82.21  ? 16  VAL C HG12 1 
ATOM   493  H HG13 . VAL B 1 16 ? 11.687  28.351 52.635 1.00 82.21  ? 16  VAL C HG13 1 
ATOM   494  H HG21 . VAL B 1 16 ? 13.714  27.091 50.898 1.00 79.16  ? 16  VAL C HG21 1 
ATOM   495  H HG22 . VAL B 1 16 ? 13.066  28.498 50.545 1.00 79.16  ? 16  VAL C HG22 1 
ATOM   496  H HG23 . VAL B 1 16 ? 14.646  28.351 50.634 1.00 79.16  ? 16  VAL C HG23 1 
HETATM 497  N N    . ORN C 1 1  ? 10.076  18.102 34.385 1.00 62.85  ? 1   ORN B N    1 
HETATM 498  C CA   . ORN C 1 1  ? 10.795  18.952 35.419 1.00 59.35  ? 1   ORN B CA   1 
HETATM 499  C CB   . ORN C 1 1  ? 11.847  19.853 34.753 1.00 63.71  ? 1   ORN B CB   1 
HETATM 500  C CG   . ORN C 1 1  ? 13.017  19.061 34.135 1.00 70.03  ? 1   ORN B CG   1 
HETATM 501  C CD   . ORN C 1 1  ? 14.249  18.956 35.050 1.00 73.09  ? 1   ORN B CD   1 
HETATM 502  N NE   . ORN C 1 1  ? 14.697  20.264 35.500 1.00 59.09  ? 1   ORN B NE   1 
HETATM 503  C C    . ORN C 1 1  ? 9.805   19.815 36.219 1.00 60.79  ? 1   ORN B C    1 
HETATM 504  O O    . ORN C 1 1  ? 8.593   19.788 35.994 1.00 56.30  ? 1   ORN B O    1 
HETATM 505  H H1   . ORN C 1 1  ? 9.230   17.654 34.746 1.00 75.33  ? 1   ORN B H1   1 
HETATM 506  H H2   . ORN C 1 1  ? 9.772   18.633 33.566 1.00 75.33  ? 1   ORN B H2   1 
HETATM 507  H H3   . ORN C 1 1  ? 10.651  17.340 34.016 1.00 75.33  ? 1   ORN B H3   1 
HETATM 508  H HA   . ORN C 1 1  ? 11.245  18.241 36.119 1.00 71.12  ? 1   ORN B HA   1 
HETATM 509  H HB2  . ORN C 1 1  ? 11.377  20.458 33.965 1.00 76.47  ? 1   ORN B HB2  1 
HETATM 510  H HB3  . ORN C 1 1  ? 12.272  20.502 35.531 1.00 76.47  ? 1   ORN B HB3  1 
HETATM 511  H HG2  . ORN C 1 1  ? 12.666  18.048 33.904 1.00 84.05  ? 1   ORN B HG2  1 
HETATM 512  H HG3  . ORN C 1 1  ? 13.318  19.549 33.201 1.00 84.05  ? 1   ORN B HG3  1 
HETATM 513  H HD2  . ORN C 1 1  ? 13.988  18.351 35.923 1.00 87.72  ? 1   ORN B HD2  1 
HETATM 514  H HD3  . ORN C 1 1  ? 15.061  18.490 34.485 1.00 87.72  ? 1   ORN B HD3  1 
HETATM 515  H HE1  . ORN C 1 1  ? 15.275  20.789 34.847 1.00 70.82  ? 1   ORN B HE1  1 
ATOM   516  N N    . CYS C 1 2  ? 10.370  20.611 37.187 1.00 64.96  ? 2   CYS B N    1 
ATOM   517  C CA   . CYS C 1 2  ? 9.578   21.490 38.038 1.00 61.03  ? 2   CYS B CA   1 
ATOM   518  C C    . CYS C 1 2  ? 10.055  22.932 37.889 1.00 56.43  ? 2   CYS B C    1 
ATOM   519  O O    . CYS C 1 2  ? 11.139  23.173 37.349 1.00 51.27  ? 2   CYS B O    1 
ATOM   520  C CB   . CYS C 1 2  ? 9.675   21.058 39.502 1.00 50.11  ? 2   CYS B CB   1 
ATOM   521  S SG   . CYS C 1 2  ? 9.102   19.396 39.850 1.00 68.04  ? 2   CYS B SG   1 
ATOM   522  H H    . CYS C 1 2  ? 11.214  20.638 37.354 1.00 77.98  ? 2   CYS B H    1 
ATOM   523  H HA   . CYS C 1 2  ? 8.647   21.446 37.768 1.00 73.26  ? 2   CYS B HA   1 
ATOM   524  H HB2  . CYS C 1 2  ? 10.604  21.110 39.776 1.00 60.03  ? 2   CYS B HB2  1 
ATOM   525  H HB3  . CYS C 1 2  ? 9.145   21.668 40.038 1.00 60.03  ? 2   CYS B HB3  1 
ATOM   526  N N    . VAL C 1 3  ? 9.257   23.886 38.376 1.00 50.61  ? 3   VAL B N    1 
ATOM   527  C CA   . VAL C 1 3  ? 9.622   25.303 38.390 1.00 42.90  ? 3   VAL B CA   1 
ATOM   528  C C    . VAL C 1 3  ? 9.780   25.744 39.837 1.00 54.67  ? 3   VAL B C    1 
ATOM   529  O O    . VAL C 1 3  ? 8.865   25.565 40.651 1.00 47.94  ? 3   VAL B O    1 
ATOM   530  C CB   . VAL C 1 3  ? 8.572   26.183 37.692 1.00 68.48  ? 3   VAL B CB   1 
ATOM   531  C CG1  . VAL C 1 3  ? 9.115   27.609 37.473 1.00 67.58  ? 3   VAL B CG1  1 
ATOM   532  C CG2  . VAL C 1 3  ? 8.141   25.562 36.408 1.00 68.90  ? 3   VAL B CG2  1 
ATOM   533  H H    . VAL C 1 3  ? 8.481   23.731 38.711 1.00 60.75  ? 3   VAL B H    1 
ATOM   534  H HA   . VAL C 1 3  ? 10.472  25.423 37.938 1.00 51.38  ? 3   VAL B HA   1 
ATOM   535  H HB   . VAL C 1 3  ? 7.792   26.249 38.264 1.00 82.20  ? 3   VAL B HB   1 
ATOM   536  H HG11 . VAL C 1 3  ? 8.435   28.141 37.032 1.00 81.12  ? 3   VAL B HG11 1 
ATOM   537  H HG12 . VAL C 1 3  ? 9.334   27.998 38.334 1.00 81.12  ? 3   VAL B HG12 1 
ATOM   538  H HG13 . VAL C 1 3  ? 9.910   27.562 36.919 1.00 81.12  ? 3   VAL B HG13 1 
ATOM   539  H HG21 . VAL C 1 3  ? 7.480   26.135 35.988 1.00 82.70  ? 3   VAL B HG21 1 
ATOM   540  H HG22 . VAL C 1 3  ? 8.913   25.467 35.829 1.00 82.70  ? 3   VAL B HG22 1 
ATOM   541  H HG23 . VAL C 1 3  ? 7.755   24.691 36.593 1.00 82.70  ? 3   VAL B HG23 1 
ATOM   542  N N    . PHE C 1 4  ? 10.927  26.338 40.147 1.00 45.58  ? 4   PHE B N    1 
ATOM   543  C CA   . PHE C 1 4  ? 11.160  26.862 41.482 1.00 54.38  ? 4   PHE B CA   1 
ATOM   544  C C    . PHE C 1 4  ? 11.245  28.391 41.450 1.00 51.78  ? 4   PHE B C    1 
ATOM   545  O O    . PHE C 1 4  ? 11.635  28.978 40.442 1.00 45.96  ? 4   PHE B O    1 
ATOM   546  C CB   . PHE C 1 4  ? 12.425  26.241 42.081 1.00 61.64  ? 4   PHE B CB   1 
ATOM   547  C CG   . PHE C 1 4  ? 12.309  24.762 42.283 1.00 70.84  ? 4   PHE B CG   1 
ATOM   548  C CD1  . PHE C 1 4  ? 11.584  24.247 43.347 1.00 72.94  ? 4   PHE B CD1  1 
ATOM   549  C CD2  . PHE C 1 4  ? 12.878  23.886 41.384 1.00 76.66  ? 4   PHE B CD2  1 
ATOM   550  C CE1  . PHE C 1 4  ? 11.450  22.878 43.514 1.00 82.74  ? 4   PHE B CE1  1 
ATOM   551  C CE2  . PHE C 1 4  ? 12.752  22.525 41.548 1.00 78.76  ? 4   PHE B CE2  1 
ATOM   552  C CZ   . PHE C 1 4  ? 12.036  22.019 42.615 1.00 84.23  ? 4   PHE B CZ   1 
ATOM   553  H H    . PHE C 1 4  ? 11.584  26.450 39.603 1.00 54.72  ? 4   PHE B H    1 
ATOM   554  H HA   . PHE C 1 4  ? 10.412  26.617 42.049 1.00 65.28  ? 4   PHE B HA   1 
ATOM   555  H HB2  . PHE C 1 4  ? 13.171  26.404 41.482 1.00 73.99  ? 4   PHE B HB2  1 
ATOM   556  H HB3  . PHE C 1 4  ? 12.599  26.649 42.944 1.00 73.99  ? 4   PHE B HB3  1 
ATOM   557  H HD1  . PHE C 1 4  ? 11.184  24.826 43.955 1.00 87.55  ? 4   PHE B HD1  1 
ATOM   558  H HD2  . PHE C 1 4  ? 13.360  24.219 40.662 1.00 92.02  ? 4   PHE B HD2  1 
ATOM   559  H HE1  . PHE C 1 4  ? 10.970  22.542 44.236 1.00 99.31  ? 4   PHE B HE1  1 
ATOM   560  H HE2  . PHE C 1 4  ? 13.150  21.946 40.939 1.00 94.53  ? 4   PHE B HE2  1 
ATOM   561  H HZ   . PHE C 1 4  ? 11.954  21.100 42.727 1.00 101.10 ? 4   PHE B HZ   1 
HETATM 562  C C1   . MEA C 1 5  ? 10.751  28.473 43.836 1.00 44.84  ? 5   MEA B C1   1 
HETATM 563  N N    . MEA C 1 5  ? 10.846  29.036 42.539 1.00 44.40  ? 5   MEA B N    1 
HETATM 564  C CA   . MEA C 1 5  ? 10.860  30.486 42.566 1.00 46.69  ? 5   MEA B CA   1 
HETATM 565  C C    . MEA C 1 5  ? 11.889  30.978 43.607 1.00 44.07  ? 5   MEA B C    1 
HETATM 566  O O    . MEA C 1 5  ? 11.656  30.955 44.840 1.00 40.39  ? 5   MEA B O    1 
HETATM 567  C CB   . MEA C 1 5  ? 9.535   31.030 42.837 1.00 60.70  ? 5   MEA B CB   1 
HETATM 568  C CG   . MEA C 1 5  ? 8.543   30.488 41.783 1.00 61.14  ? 5   MEA B CG   1 
HETATM 569  C CD1  . MEA C 1 5  ? 7.701   29.425 42.090 1.00 59.57  ? 5   MEA B CD1  1 
HETATM 570  C CE1  . MEA C 1 5  ? 6.794   28.946 41.132 1.00 62.92  ? 5   MEA B CE1  1 
HETATM 571  C CZ   . MEA C 1 5  ? 6.730   29.540 39.865 1.00 52.40  ? 5   MEA B CZ   1 
HETATM 572  C CE2  . MEA C 1 5  ? 7.572   30.625 39.556 1.00 47.59  ? 5   MEA B CE2  1 
HETATM 573  C CD2  . MEA C 1 5  ? 8.473   31.089 40.498 1.00 51.75  ? 5   MEA B CD2  1 
HETATM 574  H HC1  . MEA C 1 5  ? 11.655  28.443 44.251 1.00 53.82  ? 5   MEA B HC1  1 
HETATM 575  H HC2  . MEA C 1 5  ? 10.154  29.025 44.389 1.00 53.82  ? 5   MEA B HC2  1 
HETATM 576  H HC3  . MEA C 1 5  ? 10.385  27.547 43.771 1.00 53.82  ? 5   MEA B HC3  1 
HETATM 577  H HA   . MEA C 1 5  ? 11.147  30.807 41.674 1.00 56.05  ? 5   MEA B HA   1 
HETATM 578  H HB1  . MEA C 1 5  ? 9.566   32.013 42.784 1.00 72.86  ? 5   MEA B HB1  1 
HETATM 579  H HB2  . MEA C 1 5  ? 9.244   30.757 43.740 1.00 72.86  ? 5   MEA B HB2  1 
HETATM 580  H HD1  . MEA C 1 5  ? 7.743   29.011 42.967 1.00 71.50  ? 5   MEA B HD1  1 
HETATM 581  H HE1  . MEA C 1 5  ? 6.202   28.190 41.349 1.00 75.53  ? 5   MEA B HE1  1 
HETATM 582  H HZ   . MEA C 1 5  ? 6.087   29.199 39.189 1.00 62.89  ? 5   MEA B HZ   1 
HETATM 583  H HE2  . MEA C 1 5  ? 7.533   31.031 38.684 1.00 57.13  ? 5   MEA B HE2  1 
HETATM 584  H HD2  . MEA C 1 5  ? 8.952   31.835 40.082 1.00 62.12  ? 5   MEA B HD2  1 
ATOM   585  N N    . CYS C 1 6  ? 13.017  31.433 43.072 1.00 37.92  ? 6   CYS B N    1 
ATOM   586  C CA   . CYS C 1 6  ? 14.195  31.763 43.869 1.00 41.90  ? 6   CYS B CA   1 
ATOM   587  C C    . CYS C 1 6  ? 14.791  33.079 43.383 1.00 38.41  ? 6   CYS B C    1 
ATOM   588  O O    . CYS C 1 6  ? 14.566  33.482 42.248 1.00 46.64  ? 6   CYS B O    1 
ATOM   589  C CB   . CYS C 1 6  ? 15.250  30.649 43.769 1.00 37.95  ? 6   CYS B CB   1 
ATOM   590  S SG   . CYS C 1 6  ? 14.636  28.968 44.032 1.00 57.18  ? 6   CYS B SG   1 
ATOM   591  H H    . CYS C 1 6  ? 13.128  31.563 42.229 1.00 45.52  ? 6   CYS B H    1 
ATOM   592  H HA   . CYS C 1 6  ? 13.940  31.865 44.800 1.00 50.30  ? 6   CYS B HA   1 
ATOM   593  H HB2  . CYS C 1 6  ? 15.645  30.679 42.884 1.00 45.56  ? 6   CYS B HB2  1 
ATOM   594  H HB3  . CYS C 1 6  ? 15.936  30.815 44.435 1.00 45.56  ? 6   CYS B HB3  1 
ATOM   595  N N    . GLU C 1 7  ? 15.545  33.746 44.243 1.00 43.69  ? 7   GLU B N    1 
ATOM   596  C CA   . GLU C 1 7  ? 16.255  34.961 43.879 1.00 48.81  ? 7   GLU B CA   1 
ATOM   597  C C    . GLU C 1 7  ? 17.745  34.676 43.785 1.00 56.07  ? 7   GLU B C    1 
ATOM   598  O O    . GLU C 1 7  ? 18.291  33.927 44.599 1.00 55.88  ? 7   GLU B O    1 
ATOM   599  C CB   . GLU C 1 7  ? 15.997  36.062 44.902 1.00 62.84  ? 7   GLU B CB   1 
ATOM   600  C CG   . GLU C 1 7  ? 16.636  35.824 46.249 1.00 76.52  ? 7   GLU B CG   1 
ATOM   601  C CD   . GLU C 1 7  ? 16.453  37.010 47.181 1.00 92.46  ? 7   GLU B CD   1 
ATOM   602  O OE1  . GLU C 1 7  ? 15.984  38.074 46.716 1.00 80.84  ? 7   GLU B OE1  1 
ATOM   603  O OE2  . GLU C 1 7  ? 16.772  36.871 48.384 1.00 114.98 ? 7   GLU B OE2  1 
ATOM   604  H H    . GLU C 1 7  ? 15.664  33.510 45.061 1.00 52.45  ? 7   GLU B H    1 
ATOM   605  H HA   . GLU C 1 7  ? 15.946  35.269 43.012 1.00 58.59  ? 7   GLU B HA   1 
ATOM   606  H HB2  . GLU C 1 7  ? 16.346  36.898 44.555 1.00 75.43  ? 7   GLU B HB2  1 
ATOM   607  H HB3  . GLU C 1 7  ? 15.040  36.140 45.040 1.00 75.43  ? 7   GLU B HB3  1 
ATOM   608  H HG2  . GLU C 1 7  ? 16.227  35.048 46.663 1.00 91.84  ? 7   GLU B HG2  1 
ATOM   609  H HG3  . GLU C 1 7  ? 17.587  35.677 46.129 1.00 91.84  ? 7   GLU B HG3  1 
ATOM   610  N N    . ASP C 1 8  ? 18.393  35.269 42.787 1.00 61.02  ? 8   ASP B N    1 
ATOM   611  C CA   . ASP C 1 8  ? 19.845  35.180 42.639 1.00 62.60  ? 8   ASP B CA   1 
ATOM   612  C C    . ASP C 1 8  ? 20.429  36.585 42.548 1.00 71.25  ? 8   ASP B C    1 
ATOM   613  O O    . ASP C 1 8  ? 20.363  37.223 41.500 1.00 89.63  ? 8   ASP B O    1 
ATOM   614  C CB   . ASP C 1 8  ? 20.218  34.367 41.392 1.00 61.38  ? 8   ASP B CB   1 
ATOM   615  C CG   . ASP C 1 8  ? 21.685  33.976 41.355 1.00 71.14  ? 8   ASP B CG   1 
ATOM   616  O OD1  . ASP C 1 8  ? 22.378  34.079 42.395 1.00 74.45  ? 8   ASP B OD1  1 
ATOM   617  O OD2  . ASP C 1 8  ? 22.148  33.558 40.273 1.00 81.99  ? 8   ASP B OD2  1 
ATOM   618  H H    . ASP C 1 8  ? 18.011  35.736 42.174 1.00 73.24  ? 8   ASP B H    1 
ATOM   619  H HA   . ASP C 1 8  ? 20.223  34.740 43.417 1.00 75.14  ? 8   ASP B HA   1 
ATOM   620  H HB2  . ASP C 1 8  ? 19.691  33.552 41.378 1.00 73.68  ? 8   ASP B HB2  1 
ATOM   621  H HB3  . ASP C 1 8  ? 20.029  34.897 40.602 1.00 73.68  ? 8   ASP B HB3  1 
HETATM 622  N N    . ORN C 1 9  ? 18.036  40.580 45.406 1.00 98.48  ? 9   ORN B N    1 
HETATM 623  C CA   . ORN C 1 9  ? 18.177  40.374 43.936 1.00 76.89  ? 9   ORN B CA   1 
HETATM 624  C CB   . ORN C 1 9  ? 19.154  39.229 43.650 1.00 63.59  ? 9   ORN B CB   1 
HETATM 625  C CG   . ORN C 1 9  ? 20.575  39.496 44.147 1.00 62.97  ? 9   ORN B CG   1 
HETATM 626  C CD   . ORN C 1 9  ? 21.591  38.416 43.715 1.00 64.14  ? 9   ORN B CD   1 
HETATM 627  N NE   . ORN C 1 9  ? 21.003  37.091 43.691 1.00 62.02  ? 9   ORN B NE   1 
HETATM 628  C C    . ORN C 1 9  ? 16.799  40.054 43.305 1.00 76.14  ? 9   ORN B C    1 
HETATM 629  O O    . ORN C 1 9  ? 15.763  40.037 43.979 1.00 92.90  ? 9   ORN B O    1 
HETATM 630  H H    . ORN C 1 9  ? 18.850  41.031 45.831 1.00 118.20 ? 9   ORN B H    1 
HETATM 631  H HA   . ORN C 1 9  ? 18.517  41.331 43.529 1.00 92.29  ? 9   ORN B HA   1 
HETATM 632  H HB2  . ORN C 1 9  ? 18.788  38.320 44.147 1.00 76.33  ? 9   ORN B HB2  1 
HETATM 633  H HB3  . ORN C 1 9  ? 19.205  39.074 42.563 1.00 76.33  ? 9   ORN B HB3  1 
HETATM 634  H HG2  . ORN C 1 9  ? 20.903  40.464 43.750 1.00 75.58  ? 9   ORN B HG2  1 
HETATM 635  H HG3  . ORN C 1 9  ? 20.564  39.553 45.241 1.00 75.58  ? 9   ORN B HG3  1 
HETATM 636  H HD2  . ORN C 1 9  ? 21.949  38.656 42.709 1.00 76.99  ? 9   ORN B HD2  1 
HETATM 637  H HD3  . ORN C 1 9  ? 22.420  38.414 44.429 1.00 76.99  ? 9   ORN B HD3  1 
HETATM 638  H HE1  . ORN C 1 9  ? 21.057  36.564 44.561 1.00 74.45  ? 9   ORN B HE1  1 
ATOM   639  N N    . ALA C 1 10 ? 16.809  39.792 41.959 1.00 55.47  ? 10  ALA B N    1 
ATOM   640  C CA   . ALA C 1 10 ? 15.584  39.461 41.244 1.00 57.57  ? 10  ALA B CA   1 
ATOM   641  C C    . ALA C 1 10 ? 15.115  38.043 41.593 1.00 64.13  ? 10  ALA B C    1 
ATOM   642  O O    . ALA C 1 10 ? 15.921  37.109 41.680 1.00 59.53  ? 10  ALA B O    1 
ATOM   643  C CB   . ALA C 1 10 ? 15.795  39.598 39.749 1.00 53.84  ? 10  ALA B CB   1 
ATOM   644  H H    . ALA C 1 10 ? 17.515  39.791 41.468 1.00 66.59  ? 10  ALA B H    1 
ATOM   645  H HA   . ALA C 1 10 ? 14.886  40.081 41.507 1.00 69.11  ? 10  ALA B HA   1 
ATOM   646  H HB1  . ALA C 1 10 ? 14.969  39.373 39.292 1.00 64.63  ? 10  ALA B HB1  1 
ATOM   647  H HB2  . ALA C 1 10 ? 16.046  40.513 39.548 1.00 64.63  ? 10  ALA B HB2  1 
ATOM   648  H HB3  . ALA C 1 10 ? 16.501  38.992 39.473 1.00 64.63  ? 10  ALA B HB3  1 
ATOM   649  N N    . VAL C 1 11 ? 13.806  37.911 41.804 1.00 53.11  ? 11  VAL B N    1 
ATOM   650  C CA   . VAL C 1 11 ? 13.161  36.631 42.059 1.00 45.65  ? 11  VAL B CA   1 
ATOM   651  C C    . VAL C 1 11 ? 12.593  36.128 40.743 1.00 41.16  ? 11  VAL B C    1 
ATOM   652  O O    . VAL C 1 11 ? 11.839  36.845 40.079 1.00 44.47  ? 11  VAL B O    1 
ATOM   653  C CB   . VAL C 1 11 ? 12.041  36.776 43.096 1.00 57.10  ? 11  VAL B CB   1 
ATOM   654  C CG1  . VAL C 1 11 ? 11.592  35.418 43.555 1.00 49.27  ? 11  VAL B CG1  1 
ATOM   655  C CG2  . VAL C 1 11 ? 12.485  37.642 44.260 1.00 69.79  ? 11  VAL B CG2  1 
ATOM   656  H H    . VAL C 1 11 ? 13.257  38.572 41.803 1.00 63.75  ? 11  VAL B H    1 
ATOM   657  H HA   . VAL C 1 11 ? 13.813  35.991 42.386 1.00 54.80  ? 11  VAL B HA   1 
ATOM   658  H HB   . VAL C 1 11 ? 11.283  37.212 42.677 1.00 68.54  ? 11  VAL B HB   1 
ATOM   659  H HG11 . VAL C 1 11 ? 10.885  35.524 44.210 1.00 59.15  ? 11  VAL B HG11 1 
ATOM   660  H HG12 . VAL C 1 11 ? 11.264  34.920 42.791 1.00 59.15  ? 11  VAL B HG12 1 
ATOM   661  H HG13 . VAL C 1 11 ? 12.346  34.955 43.954 1.00 59.15  ? 11  VAL B HG13 1 
ATOM   662  H HG21 . VAL C 1 11 ? 11.756  37.713 44.896 1.00 83.77  ? 11  VAL B HG21 1 
ATOM   663  H HG22 . VAL C 1 11 ? 13.255  37.231 44.683 1.00 83.77  ? 11  VAL B HG22 1 
ATOM   664  H HG23 . VAL C 1 11 ? 12.721  38.522 43.926 1.00 83.77  ? 11  VAL B HG23 1 
ATOM   665  N N    . ILE C 1 12 ? 12.928  34.893 40.374 1.00 40.09  ? 12  ILE B N    1 
ATOM   666  C CA   . ILE C 1 12 ? 12.577  34.382 39.055 1.00 33.96  ? 12  ILE B CA   1 
ATOM   667  C C    . ILE C 1 12 ? 12.301  32.891 39.136 1.00 39.30  ? 12  ILE B C    1 
ATOM   668  O O    . ILE C 1 12 ? 12.723  32.198 40.064 1.00 43.95  ? 12  ILE B O    1 
ATOM   669  C CB   . ILE C 1 12 ? 13.682  34.662 38.007 1.00 48.43  ? 12  ILE B CB   1 
ATOM   670  C CG1  . ILE C 1 12 ? 15.076  34.381 38.563 1.00 72.72  ? 12  ILE B CG1  1 
ATOM   671  C CG2  . ILE C 1 12 ? 13.644  36.113 37.564 1.00 46.28  ? 12  ILE B CG2  1 
ATOM   672  C CD1  . ILE C 1 12 ? 15.468  32.951 38.566 1.00 103.22 ? 12  ILE B CD1  1 
ATOM   673  H H    . ILE C 1 12 ? 13.357  34.335 40.868 1.00 48.13  ? 12  ILE B H    1 
ATOM   674  H HA   . ILE C 1 12 ? 11.765  34.819 38.756 1.00 40.77  ? 12  ILE B HA   1 
ATOM   675  H HB   . ILE C 1 12 ? 13.532  34.094 37.234 1.00 58.14  ? 12  ILE B HB   1 
ATOM   676  H HG12 . ILE C 1 12 ? 15.726  34.862 38.026 1.00 87.28  ? 12  ILE B HG12 1 
ATOM   677  H HG13 . ILE C 1 12 ? 15.113  34.697 39.479 1.00 87.28  ? 12  ILE B HG13 1 
ATOM   678  H HG21 . ILE C 1 12 ? 14.344  36.261 36.909 1.00 55.56  ? 12  ILE B HG21 1 
ATOM   679  H HG22 . ILE C 1 12 ? 12.777  36.300 37.170 1.00 55.56  ? 12  ILE B HG22 1 
ATOM   680  H HG23 . ILE C 1 12 ? 13.787  36.682 38.336 1.00 55.56  ? 12  ILE B HG23 1 
ATOM   681  H HD11 . ILE C 1 12 ? 16.362  32.870 38.933 1.00 123.88 ? 12  ILE B HD11 1 
ATOM   682  H HD12 . ILE C 1 12 ? 14.839  32.453 39.111 1.00 123.88 ? 12  ILE B HD12 1 
ATOM   683  H HD13 . ILE C 1 12 ? 15.453  32.618 37.655 1.00 123.88 ? 12  ILE B HD13 1 
ATOM   684  N N    . GLY C 1 13 ? 11.580  32.402 38.139 1.00 37.12  ? 13  GLY B N    1 
ATOM   685  C CA   . GLY C 1 13 ? 11.355  30.984 38.039 1.00 49.14  ? 13  GLY B CA   1 
ATOM   686  C C    . GLY C 1 13 ? 12.577  30.286 37.481 1.00 48.00  ? 13  GLY B C    1 
ATOM   687  O O    . GLY C 1 13 ? 13.305  30.827 36.647 1.00 45.88  ? 13  GLY B O    1 
ATOM   688  H H    . GLY C 1 13 ? 11.216  32.869 37.516 1.00 44.57  ? 13  GLY B H    1 
ATOM   689  H HA2  . GLY C 1 13 ? 11.160  30.619 38.917 1.00 58.99  ? 13  GLY B HA2  1 
ATOM   690  H HA3  . GLY C 1 13 ? 10.602  30.811 37.454 1.00 58.99  ? 13  GLY B HA3  1 
ATOM   691  N N    . LEU C 1 14 ? 12.797  29.068 37.959 1.00 41.49  ? 14  LEU B N    1 
ATOM   692  C CA   . LEU C 1 14 ? 13.904  28.264 37.493 1.00 45.65  ? 14  LEU B CA   1 
ATOM   693  C C    . LEU C 1 14 ? 13.449  26.824 37.248 1.00 51.02  ? 14  LEU B C    1 
ATOM   694  O O    . LEU C 1 14 ? 12.925  26.175 38.154 1.00 50.93  ? 14  LEU B O    1 
ATOM   695  C CB   . LEU C 1 14 ? 15.035  28.320 38.515 1.00 44.66  ? 14  LEU B CB   1 
ATOM   696  C CG   . LEU C 1 14 ? 15.638  29.715 38.682 1.00 48.07  ? 14  LEU B CG   1 
ATOM   697  C CD1  . LEU C 1 14 ? 16.470  29.786 39.934 1.00 49.25  ? 14  LEU B CD1  1 
ATOM   698  C CD2  . LEU C 1 14 ? 16.496  30.072 37.484 1.00 58.01  ? 14  LEU B CD2  1 
ATOM   699  H H    . LEU C 1 14 ? 12.313  28.686 38.558 1.00 49.81  ? 14  LEU B H    1 
ATOM   700  H HA   . LEU C 1 14 ? 14.233  28.625 36.655 1.00 54.80  ? 14  LEU B HA   1 
ATOM   701  H HB2  . LEU C 1 14 ? 14.692  28.039 39.378 1.00 53.61  ? 14  LEU B HB2  1 
ATOM   702  H HB3  . LEU C 1 14 ? 15.744  27.721 38.232 1.00 53.61  ? 14  LEU B HB3  1 
ATOM   703  H HG   . LEU C 1 14 ? 14.924  30.367 38.753 1.00 57.70  ? 14  LEU B HG   1 
ATOM   704  H HD11 . LEU C 1 14 ? 16.840  30.678 40.016 1.00 59.12  ? 14  LEU B HD11 1 
ATOM   705  H HD12 . LEU C 1 14 ? 15.906  29.589 40.698 1.00 59.12  ? 14  LEU B HD12 1 
ATOM   706  H HD13 . LEU C 1 14 ? 17.186  29.134 39.874 1.00 59.12  ? 14  LEU B HD13 1 
ATOM   707  H HD21 . LEU C 1 14 ? 16.865  30.960 37.615 1.00 69.63  ? 14  LEU B HD21 1 
ATOM   708  H HD22 . LEU C 1 14 ? 17.212  29.423 37.404 1.00 69.63  ? 14  LEU B HD22 1 
ATOM   709  H HD23 . LEU C 1 14 ? 15.944  30.058 36.686 1.00 69.63  ? 14  LEU B HD23 1 
HETATM 710  N N    . ORN C 1 15 ? 13.650  26.336 36.024 1.00 55.67  ? 15  ORN B N    1 
HETATM 711  C CA   . ORN C 1 15 ? 13.298  25.107 35.701 1.00 61.28  ? 15  ORN B CA   1 
HETATM 712  C CB   . ORN C 1 15 ? 12.786  25.073 34.276 1.00 49.47  ? 15  ORN B CB   1 
HETATM 713  C CG   . ORN C 1 15 ? 12.997  23.747 33.577 1.00 87.52  ? 15  ORN B CG   1 
HETATM 714  C CD   . ORN C 1 15 ? 12.329  23.833 32.219 1.00 56.06  ? 15  ORN B CD   1 
HETATM 715  N NE   . ORN C 1 15 ? 12.311  22.562 31.576 1.00 89.23  ? 15  ORN B NE   1 
HETATM 716  C C    . ORN C 1 15 ? 14.250  24.204 35.978 1.00 65.98  ? 15  ORN B C    1 
HETATM 717  O O    . ORN C 1 15 ? 15.365  24.361 35.510 1.00 54.33  ? 15  ORN B O    1 
HETATM 718  H H    . ORN C 1 15 ? 14.039  26.841 35.369 1.00 66.83  ? 15  ORN B H    1 
HETATM 719  H HA   . ORN C 1 15 ? 12.478  24.859 36.178 1.00 73.55  ? 15  ORN B HA   1 
HETATM 720  H HB2  . ORN C 1 15 ? 13.225  25.781 33.763 1.00 59.26  ? 15  ORN B HB2  1 
HETATM 721  H HB3  . ORN C 1 15 ? 11.825  25.252 34.296 1.00 59.26  ? 15  ORN B HB3  1 
HETATM 722  H HG2  . ORN C 1 15 ? 12.584  23.031 34.100 1.00 105.05 ? 15  ORN B HG2  1 
HETATM 723  H HG3  . ORN C 1 15 ? 13.953  23.572 33.471 1.00 105.05 ? 15  ORN B HG3  1 
HETATM 724  H HD2  . ORN C 1 15 ? 12.817  24.473 31.659 1.00 67.17  ? 15  ORN B HD2  1 
HETATM 725  H HD3  . ORN C 1 15 ? 11.407  24.145 32.335 1.00 67.17  ? 15  ORN B HD3  1 
HETATM 726  H HE1  . ORN C 1 15 ? 13.172  22.269 31.453 1.00 107.09 ? 15  ORN B HE1  1 
HETATM 727  H HE2  . ORN C 1 15 ? 11.854  21.961 32.098 1.00 107.09 ? 15  ORN B HE2  1 
HETATM 728  H HN3  . ORN C 1 15 ? 11.894  22.638 30.761 1.00 107.09 ? 15  ORN B HN3  1 
ATOM   729  N N    . VAL C 1 16 ? 13.927  23.167 36.741 1.00 63.85  ? 16  VAL B N    1 
ATOM   730  C CA   . VAL C 1 16 ? 14.877  22.125 37.114 1.00 70.40  ? 16  VAL B CA   1 
ATOM   731  C C    . VAL C 1 16 ? 14.350  20.743 36.745 1.00 77.77  ? 16  VAL B C    1 
ATOM   732  O O    . VAL C 1 16 ? 13.651  20.105 37.532 1.00 82.26  ? 16  VAL B O    1 
ATOM   733  C CB   . VAL C 1 16 ? 15.196  22.189 38.617 1.00 65.12  ? 16  VAL B CB   1 
ATOM   734  C CG1  . VAL C 1 16 ? 16.197  21.096 39.005 1.00 68.43  ? 16  VAL B CG1  1 
ATOM   735  C CG2  . VAL C 1 16 ? 15.745  23.558 38.981 1.00 68.38  ? 16  VAL B CG2  1 
ATOM   736  H H    . VAL C 1 16 ? 13.140  23.057 37.071 1.00 76.64  ? 16  VAL B H    1 
ATOM   737  H HA   . VAL C 1 16 ? 15.704  22.267 36.628 1.00 84.50  ? 16  VAL B HA   1 
ATOM   738  H HB   . VAL C 1 16 ? 14.381  22.046 39.122 1.00 78.16  ? 16  VAL B HB   1 
ATOM   739  H HG11 . VAL C 1 16 ? 16.380  21.159 39.955 1.00 82.13  ? 16  VAL B HG11 1 
ATOM   740  H HG12 . VAL C 1 16 ? 15.813  20.229 38.798 1.00 82.13  ? 16  VAL B HG12 1 
ATOM   741  H HG13 . VAL C 1 16 ? 17.015  21.224 38.500 1.00 82.13  ? 16  VAL B HG13 1 
ATOM   742  H HG21 . VAL C 1 16 ? 15.939  23.576 39.931 1.00 82.07  ? 16  VAL B HG21 1 
ATOM   743  H HG22 . VAL C 1 16 ? 16.556  23.718 38.473 1.00 82.07  ? 16  VAL B HG22 1 
ATOM   744  H HG23 . VAL C 1 16 ? 15.081  24.231 38.765 1.00 82.07  ? 16  VAL B HG23 1 
HETATM 745  N N    . ORN D 1 1  ? 10.369  26.910 25.277 1.00 46.44  ? 1   ORN D N    1 
HETATM 746  C CA   . ORN D 1 1  ? 8.926   26.790 25.188 1.00 51.42  ? 1   ORN D CA   1 
HETATM 747  C CB   . ORN D 1 1  ? 8.500   25.336 25.436 1.00 61.93  ? 1   ORN D CB   1 
HETATM 748  C CG   . ORN D 1 1  ? 8.799   24.397 24.255 1.00 62.28  ? 1   ORN D CG   1 
HETATM 749  C CD   . ORN D 1 1  ? 7.658   24.401 23.205 1.00 56.58  ? 1   ORN D CD   1 
HETATM 750  N NE   . ORN D 1 1  ? 6.408   23.947 23.788 1.00 47.16  ? 1   ORN D NE   1 
HETATM 751  C C    . ORN D 1 1  ? 8.246   27.732 26.200 1.00 41.25  ? 1   ORN D C    1 
HETATM 752  O O    . ORN D 1 1  ? 8.882   28.394 27.028 1.00 40.18  ? 1   ORN D O    1 
HETATM 753  H H1   . ORN D 1 1  ? 10.764  26.439 26.095 1.00 55.75  ? 1   ORN D H1   1 
HETATM 754  H H2   . ORN D 1 1  ? 10.858  26.511 24.472 1.00 55.75  ? 1   ORN D H2   1 
HETATM 755  H H3   . ORN D 1 1  ? 10.691  27.878 25.338 1.00 55.75  ? 1   ORN D H3   1 
HETATM 756  H HA   . ORN D 1 1  ? 8.660   27.138 24.185 1.00 61.72  ? 1   ORN D HA   1 
HETATM 757  H HB2  . ORN D 1 1  ? 9.000   24.946 26.333 1.00 74.34  ? 1   ORN D HB2  1 
HETATM 758  H HB3  . ORN D 1 1  ? 7.410   25.332 25.576 1.00 74.34  ? 1   ORN D HB3  1 
HETATM 759  H HG2  . ORN D 1 1  ? 9.731   24.715 23.774 1.00 74.75  ? 1   ORN D HG2  1 
HETATM 760  H HG3  . ORN D 1 1  ? 8.924   23.377 24.635 1.00 74.75  ? 1   ORN D HG3  1 
HETATM 761  H HD2  . ORN D 1 1  ? 7.527   25.420 22.828 1.00 67.92  ? 1   ORN D HD2  1 
HETATM 762  H HD3  . ORN D 1 1  ? 7.929   23.720 22.394 1.00 67.92  ? 1   ORN D HD3  1 
HETATM 763  H HE1  . ORN D 1 1  ? 6.304   22.938 23.878 1.00 56.61  ? 1   ORN D HE1  1 
ATOM   764  N N    . CYS D 1 2  ? 6.883   27.782 26.109 1.00 36.04  ? 2   CYS D N    1 
ATOM   765  C CA   . CYS D 1 2  ? 6.108   28.647 26.974 1.00 38.02  ? 2   CYS D CA   1 
ATOM   766  C C    . CYS D 1 2  ? 5.015   27.882 27.693 1.00 36.23  ? 2   CYS D C    1 
ATOM   767  O O    . CYS D 1 2  ? 4.673   26.749 27.326 1.00 38.94  ? 2   CYS D O    1 
ATOM   768  C CB   . CYS D 1 2  ? 5.493   29.794 26.155 1.00 37.00  ? 2   CYS D CB   1 
ATOM   769  S SG   . CYS D 1 2  ? 6.653   30.642 25.070 1.00 40.67  ? 2   CYS D SG   1 
ATOM   770  H H    . CYS D 1 2  ? 6.416   27.344 25.535 1.00 43.26  ? 2   CYS D H    1 
ATOM   771  H HA   . CYS D 1 2  ? 6.694   29.034 27.643 1.00 45.64  ? 2   CYS D HA   1 
ATOM   772  H HB2  . CYS D 1 2  ? 4.782   29.434 25.602 1.00 44.42  ? 2   CYS D HB2  1 
ATOM   773  H HB3  . CYS D 1 2  ? 5.129   30.452 26.768 1.00 44.42  ? 2   CYS D HB3  1 
ATOM   774  N N    . VAL D 1 3  ? 4.443   28.514 28.715 1.00 34.03  ? 3   VAL D N    1 
ATOM   775  C CA   . VAL D 1 3  ? 3.326   27.949 29.460 1.00 32.05  ? 3   VAL D CA   1 
ATOM   776  C C    . VAL D 1 3  ? 2.092   28.777 29.150 1.00 42.30  ? 3   VAL D C    1 
ATOM   777  O O    . VAL D 1 3  ? 2.080   29.991 29.387 1.00 38.41  ? 3   VAL D O    1 
ATOM   778  C CB   . VAL D 1 3  ? 3.589   27.909 30.967 1.00 39.37  ? 3   VAL D CB   1 
ATOM   779  C CG1  . VAL D 1 3  ? 2.396   27.242 31.684 1.00 38.29  ? 3   VAL D CG1  1 
ATOM   780  C CG2  . VAL D 1 3  ? 4.882   27.156 31.241 1.00 47.45  ? 3   VAL D CG2  1 
ATOM   781  H H    . VAL D 1 3  ? 4.690   29.287 28.999 1.00 40.85  ? 3   VAL D H    1 
ATOM   782  H HA   . VAL D 1 3  ? 3.166   27.042 29.157 1.00 38.48  ? 3   VAL D HA   1 
ATOM   783  H HB   . VAL D 1 3  ? 3.683   28.814 31.303 1.00 47.26  ? 3   VAL D HB   1 
ATOM   784  H HG11 . VAL D 1 3  ? 2.573   27.222 32.637 1.00 45.96  ? 3   VAL D HG11 1 
ATOM   785  H HG12 . VAL D 1 3  ? 1.594   27.758 31.506 1.00 45.96  ? 3   VAL D HG12 1 
ATOM   786  H HG13 . VAL D 1 3  ? 2.291   26.339 31.347 1.00 45.96  ? 3   VAL D HG13 1 
ATOM   787  H HG21 . VAL D 1 3  ? 5.039   27.136 32.198 1.00 56.96  ? 3   VAL D HG21 1 
ATOM   788  H HG22 . VAL D 1 3  ? 4.798   26.251 30.900 1.00 56.96  ? 3   VAL D HG22 1 
ATOM   789  H HG23 . VAL D 1 3  ? 5.613   27.611 30.794 1.00 56.96  ? 3   VAL D HG23 1 
ATOM   790  N N    . PHE D 1 4  ? 1.059   28.110 28.628 1.00 40.91  ? 4   PHE D N    1 
ATOM   791  C CA   . PHE D 1 4  ? -0.224  28.733 28.359 1.00 40.39  ? 4   PHE D CA   1 
ATOM   792  C C    . PHE D 1 4  ? -1.299  28.131 29.233 1.00 45.97  ? 4   PHE D C    1 
ATOM   793  O O    . PHE D 1 4  ? -1.312  26.913 29.437 1.00 37.70  ? 4   PHE D O    1 
ATOM   794  C CB   . PHE D 1 4  ? -0.615  28.557 26.903 1.00 47.41  ? 4   PHE D CB   1 
ATOM   795  C CG   . PHE D 1 4  ? 0.443   29.000 25.941 1.00 52.59  ? 4   PHE D CG   1 
ATOM   796  C CD1  . PHE D 1 4  ? 0.717   30.343 25.779 1.00 58.59  ? 4   PHE D CD1  1 
ATOM   797  C CD2  . PHE D 1 4  ? 1.164   28.073 25.207 1.00 52.30  ? 4   PHE D CD2  1 
ATOM   798  C CE1  . PHE D 1 4  ? 1.700   30.768 24.896 1.00 57.70  ? 4   PHE D CE1  1 
ATOM   799  C CE2  . PHE D 1 4  ? 2.143   28.487 24.321 1.00 56.61  ? 4   PHE D CE2  1 
ATOM   800  C CZ   . PHE D 1 4  ? 2.409   29.842 24.166 1.00 56.85  ? 4   PHE D CZ   1 
ATOM   801  H H    . PHE D 1 4  ? 1.085   27.277 28.418 1.00 49.12  ? 4   PHE D H    1 
ATOM   802  H HA   . PHE D 1 4  ? -0.169  29.682 28.550 1.00 48.49  ? 4   PHE D HA   1 
ATOM   803  H HB2  . PHE D 1 4  ? -0.793  27.618 26.738 1.00 56.91  ? 4   PHE D HB2  1 
ATOM   804  H HB3  . PHE D 1 4  ? -1.413  29.080 26.728 1.00 56.91  ? 4   PHE D HB3  1 
ATOM   805  H HD1  . PHE D 1 4  ? 0.239   30.971 26.271 1.00 70.32  ? 4   PHE D HD1  1 
ATOM   806  H HD2  . PHE D 1 4  ? 0.987   27.166 25.308 1.00 62.78  ? 4   PHE D HD2  1 
ATOM   807  H HE1  . PHE D 1 4  ? 1.874   31.675 24.794 1.00 69.25  ? 4   PHE D HE1  1 
ATOM   808  H HE2  . PHE D 1 4  ? 2.622   27.859 23.830 1.00 67.95  ? 4   PHE D HE2  1 
ATOM   809  H HZ   . PHE D 1 4  ? 3.067   30.123 23.572 1.00 68.24  ? 4   PHE D HZ   1 
HETATM 810  C C1   . MEA D 1 5  ? -2.626  30.075 28.958 1.00 41.14  ? 5   MEA D C1   1 
HETATM 811  N N    . MEA D 1 5  ? -2.218  28.956 29.727 1.00 44.92  ? 5   MEA D N    1 
HETATM 812  C CA   . MEA D 1 5  ? -3.301  28.429 30.541 1.00 44.24  ? 5   MEA D CA   1 
HETATM 813  C C    . MEA D 1 5  ? -4.607  28.301 29.722 1.00 42.81  ? 5   MEA D C    1 
HETATM 814  O O    . MEA D 1 5  ? -5.299  29.327 29.479 1.00 38.66  ? 5   MEA D O    1 
HETATM 815  C CB   . MEA D 1 5  ? -3.508  29.264 31.715 1.00 45.69  ? 5   MEA D CB   1 
HETATM 816  C CG   . MEA D 1 5  ? -2.124  29.446 32.364 1.00 63.24  ? 5   MEA D CG   1 
HETATM 817  C CD1  . MEA D 1 5  ? -1.370  30.593 32.122 1.00 90.66  ? 5   MEA D CD1  1 
HETATM 818  C CE1  . MEA D 1 5  ? -0.114  30.742 32.716 1.00 97.02  ? 5   MEA D CE1  1 
HETATM 819  C CZ   . MEA D 1 5  ? 0.382   29.737 33.554 1.00 83.31  ? 5   MEA D CZ   1 
HETATM 820  C CE2  . MEA D 1 5  ? -0.380  28.585 33.797 1.00 67.27  ? 5   MEA D CE2  1 
HETATM 821  C CD2  . MEA D 1 5  ? -1.615  28.435 33.207 1.00 61.49  ? 5   MEA D CD2  1 
HETATM 822  H HC1  . MEA D 1 5  ? -3.256  30.632 29.491 1.00 49.39  ? 5   MEA D HC1  1 
HETATM 823  H HC2  . MEA D 1 5  ? -3.074  29.764 28.140 1.00 49.39  ? 5   MEA D HC2  1 
HETATM 824  H HC3  . MEA D 1 5  ? -1.827  30.621 28.714 1.00 49.39  ? 5   MEA D HC3  1 
HETATM 825  H HA   . MEA D 1 5  ? -3.042  27.524 30.848 1.00 53.10  ? 5   MEA D HA   1 
HETATM 826  H HB1  . MEA D 1 5  ? -4.120  28.818 32.344 1.00 54.85  ? 5   MEA D HB1  1 
HETATM 827  H HB2  . MEA D 1 5  ? -3.876  30.140 31.447 1.00 54.85  ? 5   MEA D HB2  1 
HETATM 828  H HD1  . MEA D 1 5  ? -1.717  31.288 31.539 1.00 108.82 ? 5   MEA D HD1  1 
HETATM 829  H HE1  . MEA D 1 5  ? 0.421   31.552 32.548 1.00 116.44 ? 5   MEA D HE1  1 
HETATM 830  H HZ   . MEA D 1 5  ? 1.274   29.841 33.979 1.00 99.99  ? 5   MEA D HZ   1 
HETATM 831  H HE2  . MEA D 1 5  ? -0.035  27.894 34.372 1.00 80.74  ? 5   MEA D HE2  1 
HETATM 832  H HD2  . MEA D 1 5  ? -1.968  27.572 33.508 1.00 73.80  ? 5   MEA D HD2  1 
ATOM   833  N N    . CYS D 1 6  ? -4.928  27.070 29.312 1.00 40.05  ? 6   CYS D N    1 
ATOM   834  C CA   . CYS D 1 6  ? -6.036  26.821 28.398 1.00 45.70  ? 6   CYS D CA   1 
ATOM   835  C C    . CYS D 1 6  ? -6.984  25.734 28.902 1.00 52.58  ? 6   CYS D C    1 
ATOM   836  O O    . CYS D 1 6  ? -6.669  25.005 29.838 1.00 53.04  ? 6   CYS D O    1 
ATOM   837  C CB   . CYS D 1 6  ? -5.508  26.441 27.010 1.00 44.44  ? 6   CYS D CB   1 
ATOM   838  S SG   . CYS D 1 6  ? -4.450  27.710 26.248 1.00 43.49  ? 6   CYS D SG   1 
ATOM   839  H H    . CYS D 1 6  ? -4.511  26.357 29.554 1.00 47.96  ? 6   CYS D H    1 
ATOM   840  H HA   . CYS D 1 6  ? -6.550  27.638 28.305 1.00 54.86  ? 6   CYS D HA   1 
ATOM   841  H HB2  . CYS D 1 6  ? -4.985  25.627 27.087 1.00 53.35  ? 6   CYS D HB2  1 
ATOM   842  H HB3  . CYS D 1 6  ? -6.263  26.291 26.420 1.00 53.35  ? 6   CYS D HB3  1 
ATOM   843  N N    . GLU D 1 7  ? -8.161  25.665 28.279 1.00 54.60  ? 7   GLU D N    1 
ATOM   844  C CA   . GLU D 1 7  ? -9.183  24.687 28.618 1.00 62.44  ? 7   GLU D CA   1 
ATOM   845  C C    . GLU D 1 7  ? -9.790  24.123 27.341 1.00 67.39  ? 7   GLU D C    1 
ATOM   846  O O    . GLU D 1 7  ? -9.877  24.813 26.320 1.00 66.60  ? 7   GLU D O    1 
ATOM   847  C CB   . GLU D 1 7  ? -10.302 25.304 29.462 1.00 66.70  ? 7   GLU D CB   1 
ATOM   848  C CG   . GLU D 1 7  ? -11.343 26.053 28.622 1.00 85.84  ? 7   GLU D CG   1 
ATOM   849  C CD   . GLU D 1 7  ? -12.348 26.793 29.463 1.00 107.61 ? 7   GLU D CD   1 
ATOM   850  O OE1  . GLU D 1 7  ? -11.966 27.250 30.558 1.00 115.02 ? 7   GLU D OE1  1 
ATOM   851  O OE2  . GLU D 1 7  ? -13.518 26.913 29.037 1.00 123.77 ? 7   GLU D OE2  1 
ATOM   852  H H    . GLU D 1 7  ? -8.393  26.192 27.640 1.00 65.55  ? 7   GLU D H    1 
ATOM   853  H HA   . GLU D 1 7  ? -8.784  23.959 29.119 1.00 74.95  ? 7   GLU D HA   1 
ATOM   854  H HB2  . GLU D 1 7  ? -10.759 24.597 29.944 1.00 80.06  ? 7   GLU D HB2  1 
ATOM   855  H HB3  . GLU D 1 7  ? -9.913  25.934 30.088 1.00 80.06  ? 7   GLU D HB3  1 
ATOM   856  H HG2  . GLU D 1 7  ? -10.889 26.700 28.059 1.00 103.03 ? 7   GLU D HG2  1 
ATOM   857  H HG3  . GLU D 1 7  ? -11.824 25.415 28.072 1.00 103.03 ? 7   GLU D HG3  1 
ATOM   858  N N    . ASP D 1 8  ? -10.246 22.876 27.417 1.00 77.15  ? 8   ASP D N    1 
ATOM   859  C CA   . ASP D 1 8  ? -10.886 22.230 26.275 1.00 80.09  ? 8   ASP D CA   1 
ATOM   860  C C    . ASP D 1 8  ? -12.051 21.341 26.712 1.00 80.53  ? 8   ASP D C    1 
ATOM   861  O O    . ASP D 1 8  ? -12.249 20.264 26.150 1.00 82.18  ? 8   ASP D O    1 
ATOM   862  C CB   . ASP D 1 8  ? -9.865  21.402 25.483 1.00 79.46  ? 8   ASP D CB   1 
ATOM   863  C CG   . ASP D 1 8  ? -10.358 21.035 24.086 1.00 86.37  ? 8   ASP D CG   1 
ATOM   864  O OD1  . ASP D 1 8  ? -11.356 21.628 23.620 1.00 83.65  ? 8   ASP D OD1  1 
ATOM   865  O OD2  . ASP D 1 8  ? -9.747  20.145 23.455 1.00 88.66  ? 8   ASP D OD2  1 
ATOM   866  H H    . ASP D 1 8  ? -10.197 22.382 28.120 1.00 92.60  ? 8   ASP D H    1 
ATOM   867  H HA   . ASP D 1 8  ? -11.239 22.913 25.684 1.00 96.13  ? 8   ASP D HA   1 
ATOM   868  H HB2  . ASP D 1 8  ? -9.048  21.916 25.387 1.00 95.37  ? 8   ASP D HB2  1 
ATOM   869  H HB3  . ASP D 1 8  ? -9.684  20.579 25.963 1.00 95.37  ? 8   ASP D HB3  1 
HETATM 870  N N    . ORN D 1 9  ? -14.578 22.275 32.495 1.00 78.95  ? 9   ORN D N    1 
HETATM 871  C CA   . ORN D 1 9  ? -13.373 21.546 32.080 1.00 75.95  ? 9   ORN D CA   1 
HETATM 872  C CB   . ORN D 1 9  ? -13.143 21.720 30.573 1.00 74.70  ? 9   ORN D CB   1 
HETATM 873  C CG   . ORN D 1 9  ? -14.370 21.335 29.695 1.00 82.65  ? 9   ORN D CG   1 
HETATM 874  C CD   . ORN D 1 9  ? -13.996 21.010 28.219 1.00 84.11  ? 9   ORN D CD   1 
HETATM 875  N NE   . ORN D 1 9  ? -12.845 21.802 27.745 1.00 79.14  ? 9   ORN D NE   1 
HETATM 876  C C    . ORN D 1 9  ? -12.147 22.057 32.873 1.00 70.09  ? 9   ORN D C    1 
HETATM 877  O O    . ORN D 1 9  ? -12.166 23.127 33.481 1.00 67.73  ? 9   ORN D O    1 
HETATM 878  H H    . ORN D 1 9  ? -15.447 21.822 32.201 1.00 94.64  ? 9   ORN D H    1 
HETATM 879  H HA   . ORN D 1 9  ? -13.545 20.503 32.363 1.00 91.04  ? 9   ORN D HA   1 
HETATM 880  H HB2  . ORN D 1 9  ? -12.907 22.774 30.370 1.00 89.54  ? 9   ORN D HB2  1 
HETATM 881  H HB3  . ORN D 1 9  ? -12.304 21.078 30.272 1.00 89.54  ? 9   ORN D HB3  1 
HETATM 882  H HG2  . ORN D 1 9  ? -14.843 20.449 30.135 1.00 99.20  ? 9   ORN D HG2  1 
HETATM 883  H HG3  . ORN D 1 9  ? -15.093 22.159 29.708 1.00 99.20  ? 9   ORN D HG3  1 
HETATM 884  H HD2  . ORN D 1 9  ? -14.859 21.237 27.585 1.00 100.95 ? 9   ORN D HD2  1 
HETATM 885  H HD3  . ORN D 1 9  ? -13.741 19.949 28.151 1.00 100.95 ? 9   ORN D HD3  1 
HETATM 886  H HE1  . ORN D 1 9  ? -12.688 22.694 28.210 1.00 94.99  ? 9   ORN D HE1  1 
ATOM   887  N N    . ALA D 1 10 ? -11.048 21.240 32.859 1.00 68.52  ? 10  ALA D N    1 
ATOM   888  C CA   . ALA D 1 10 ? -9.831  21.592 33.569 1.00 64.07  ? 10  ALA D CA   1 
ATOM   889  C C    . ALA D 1 10 ? -9.038  22.682 32.848 1.00 75.79  ? 10  ALA D C    1 
ATOM   890  O O    . ALA D 1 10 ? -8.834  22.624 31.629 1.00 64.19  ? 10  ALA D O    1 
ATOM   891  C CB   . ALA D 1 10 ? -8.971  20.369 33.750 1.00 65.26  ? 10  ALA D CB   1 
ATOM   892  H H    . ALA D 1 10 ? -11.008 20.486 32.446 1.00 82.12  ? 10  ALA D H    1 
ATOM   893  H HA   . ALA D 1 10 ? -10.065 21.925 34.449 1.00 76.79  ? 10  ALA D HA   1 
ATOM   894  H HB1  . ALA D 1 10 ? -8.163  20.619 34.225 1.00 78.22  ? 10  ALA D HB1  1 
ATOM   895  H HB2  . ALA D 1 10 ? -9.465  19.709 34.261 1.00 78.22  ? 10  ALA D HB2  1 
ATOM   896  H HB3  . ALA D 1 10 ? -8.745  20.011 32.877 1.00 78.22  ? 10  ALA D HB3  1 
ATOM   897  N N    . VAL D 1 11 ? -8.564  23.655 33.620 1.00 66.08  ? 11  VAL D N    1 
ATOM   898  C CA   . VAL D 1 11 ? -7.761  24.751 33.100 1.00 59.17  ? 11  VAL D CA   1 
ATOM   899  C C    . VAL D 1 11 ? -6.323  24.493 33.528 1.00 53.54  ? 11  VAL D C    1 
ATOM   900  O O    . VAL D 1 11 ? -5.985  24.604 34.712 1.00 57.19  ? 11  VAL D O    1 
ATOM   901  C CB   . VAL D 1 11 ? -8.251  26.108 33.612 1.00 50.10  ? 11  VAL D CB   1 
ATOM   902  C CG1  . VAL D 1 11 ? -7.427  27.227 32.961 1.00 63.65  ? 11  VAL D CG1  1 
ATOM   903  C CG2  . VAL D 1 11 ? -9.737  26.261 33.359 1.00 53.71  ? 11  VAL D CG2  1 
ATOM   904  H H    . VAL D 1 11 ? -8.698  23.701 34.468 1.00 79.31  ? 11  VAL D H    1 
ATOM   905  H HA   . VAL D 1 11 ? -7.801  24.754 32.131 1.00 71.03  ? 11  VAL D HA   1 
ATOM   906  H HB   . VAL D 1 11 ? -8.106  26.152 34.570 1.00 60.03  ? 11  VAL D HB   1 
ATOM   907  H HG11 . VAL D 1 11 ? -7.743  28.083 33.290 1.00 76.40  ? 11  VAL D HG11 1 
ATOM   908  H HG12 . VAL D 1 11 ? -6.493  27.107 33.193 1.00 76.40  ? 11  VAL D HG12 1 
ATOM   909  H HG13 . VAL D 1 11 ? -7.538  27.181 31.998 1.00 76.40  ? 11  VAL D HG13 1 
ATOM   910  H HG21 . VAL D 1 11 ? -10.025 27.126 33.691 1.00 64.36  ? 11  VAL D HG21 1 
ATOM   911  H HG22 . VAL D 1 11 ? -9.902  26.200 32.406 1.00 64.36  ? 11  VAL D HG22 1 
ATOM   912  H HG23 . VAL D 1 11 ? -10.210 25.554 33.824 1.00 64.36  ? 11  VAL D HG23 1 
ATOM   913  N N    . ILE D 1 12 ? -5.468  24.144 32.581 1.00 51.38  ? 12  ILE D N    1 
ATOM   914  C CA   . ILE D 1 12 ? -4.138  23.663 32.914 1.00 57.42  ? 12  ILE D CA   1 
ATOM   915  C C    . ILE D 1 12 ? -3.093  24.534 32.231 1.00 52.97  ? 12  ILE D C    1 
ATOM   916  O O    . ILE D 1 12 ? -3.296  25.019 31.107 1.00 52.47  ? 12  ILE D O    1 
ATOM   917  C CB   . ILE D 1 12 ? -3.961  22.184 32.531 1.00 58.52  ? 12  ILE D CB   1 
ATOM   918  C CG1  . ILE D 1 12 ? -4.521  21.934 31.131 1.00 78.92  ? 12  ILE D CG1  1 
ATOM   919  C CG2  . ILE D 1 12 ? -4.647  21.288 33.571 1.00 59.89  ? 12  ILE D CG2  1 
ATOM   920  C CD1  . ILE D 1 12 ? -4.338  20.510 30.633 1.00 93.86  ? 12  ILE D CD1  1 
ATOM   921  H H    . ILE D 1 12 ? -5.633  24.176 31.738 1.00 61.67  ? 12  ILE D H    1 
ATOM   922  H HA   . ILE D 1 12 ? -4.008  23.739 33.872 1.00 68.93  ? 12  ILE D HA   1 
ATOM   923  H HB   . ILE D 1 12 ? -3.013  21.979 32.525 1.00 70.24  ? 12  ILE D HB   1 
ATOM   924  H HG12 . ILE D 1 12 ? -5.472  22.125 31.138 1.00 94.72  ? 12  ILE D HG12 1 
ATOM   925  H HG13 . ILE D 1 12 ? -4.073  22.526 30.506 1.00 94.72  ? 12  ILE D HG13 1 
ATOM   926  H HG21 . ILE D 1 12 ? -4.527  20.360 33.316 1.00 71.89  ? 12  ILE D HG21 1 
ATOM   927  H HG22 . ILE D 1 12 ? -4.245  21.448 34.439 1.00 71.89  ? 12  ILE D HG22 1 
ATOM   928  H HG23 . ILE D 1 12 ? -5.592  21.504 33.599 1.00 71.89  ? 12  ILE D HG23 1 
ATOM   929  H HD11 . ILE D 1 12 ? -4.718  20.436 29.744 1.00 112.66 ? 12  ILE D HD11 1 
ATOM   930  H HD12 . ILE D 1 12 ? -3.390  20.305 30.607 1.00 112.66 ? 12  ILE D HD12 1 
ATOM   931  H HD13 . ILE D 1 12 ? -4.791  19.904 31.239 1.00 112.66 ? 12  ILE D HD13 1 
ATOM   932  N N    . GLY D 1 13 ? -1.995  24.758 32.940 1.00 50.39  ? 13  GLY D N    1 
ATOM   933  C CA   . GLY D 1 13 ? -0.813  25.315 32.324 1.00 39.68  ? 13  GLY D CA   1 
ATOM   934  C C    . GLY D 1 13 ? -0.194  24.259 31.451 1.00 38.95  ? 13  GLY D C    1 
ATOM   935  O O    . GLY D 1 13 ? 0.157   23.170 31.935 1.00 46.12  ? 13  GLY D O    1 
ATOM   936  H H    . GLY D 1 13 ? -1.914  24.594 33.781 1.00 60.49  ? 13  GLY D H    1 
ATOM   937  H HA2  . GLY D 1 13 ? -1.048  26.084 31.780 1.00 47.63  ? 13  GLY D HA2  1 
ATOM   938  H HA3  . GLY D 1 13 ? -0.175  25.585 33.002 1.00 47.63  ? 13  GLY D HA3  1 
ATOM   939  N N    . LEU D 1 14 ? -0.100  24.527 30.159 1.00 37.70  ? 14  LEU D N    1 
ATOM   940  C CA   . LEU D 1 14 ? 0.471   23.586 29.219 1.00 43.83  ? 14  LEU D CA   1 
ATOM   941  C C    . LEU D 1 14 ? 1.804   24.094 28.700 1.00 39.91  ? 14  LEU D C    1 
ATOM   942  O O    . LEU D 1 14 ? 1.868   25.190 28.147 1.00 37.94  ? 14  LEU D O    1 
ATOM   943  C CB   . LEU D 1 14 ? -0.502  23.358 28.065 1.00 56.18  ? 14  LEU D CB   1 
ATOM   944  C CG   . LEU D 1 14 ? -1.745  22.573 28.486 1.00 86.83  ? 14  LEU D CG   1 
ATOM   945  C CD1  . LEU D 1 14 ? -2.966  22.946 27.642 1.00 112.09 ? 14  LEU D CD1  1 
ATOM   946  C CD2  . LEU D 1 14 ? -1.437  21.073 28.410 1.00 90.36  ? 14  LEU D CD2  1 
ATOM   947  H H    . LEU D 1 14 ? -0.364  25.262 29.798 1.00 45.14  ? 14  LEU D H    1 
ATOM   948  H HA   . LEU D 1 14 ? 0.620   22.737 29.665 1.00 52.61  ? 14  LEU D HA   1 
ATOM   949  H HB2  . LEU D 1 14 ? -0.792  24.218 27.722 1.00 67.44  ? 14  LEU D HB2  1 
ATOM   950  H HB3  . LEU D 1 14 ? -0.053  22.857 27.366 1.00 67.44  ? 14  LEU D HB3  1 
ATOM   951  H HG   . LEU D 1 14 ? -1.949  22.786 29.410 1.00 104.22 ? 14  LEU D HG   1 
ATOM   952  H HD11 . LEU D 1 14 ? -3.728  22.426 27.942 1.00 134.52 ? 14  LEU D HD11 1 
ATOM   953  H HD12 . LEU D 1 14 ? -3.147  23.893 27.750 1.00 134.52 ? 14  LEU D HD12 1 
ATOM   954  H HD13 . LEU D 1 14 ? -2.777  22.750 26.711 1.00 134.52 ? 14  LEU D HD13 1 
ATOM   955  H HD21 . LEU D 1 14 ? -2.225  20.575 28.677 1.00 108.46 ? 14  LEU D HD21 1 
ATOM   956  H HD22 . LEU D 1 14 ? -1.195  20.846 27.498 1.00 108.46 ? 14  LEU D HD22 1 
ATOM   957  H HD23 . LEU D 1 14 ? -0.700  20.872 29.008 1.00 108.46 ? 14  LEU D HD23 1 
HETATM 958  N N    . ORN D 1 15 ? 2.859   23.307 28.911 1.00 38.62  ? 15  ORN D N    1 
HETATM 959  C CA   . ORN D 1 15 ? 4.031   23.569 28.387 1.00 41.54  ? 15  ORN D CA   1 
HETATM 960  C CB   . ORN D 1 15 ? 5.146   22.914 29.181 1.00 40.12  ? 15  ORN D CB   1 
HETATM 961  C CG   . ORN D 1 15 ? 6.491   22.981 28.485 1.00 40.64  ? 15  ORN D CG   1 
HETATM 962  C CD   . ORN D 1 15 ? 7.555   22.264 29.317 1.00 52.37  ? 15  ORN D CD   1 
HETATM 963  N NE   . ORN D 1 15 ? 8.829   22.321 28.652 1.00 47.37  ? 15  ORN D NE   1 
HETATM 964  C C    . ORN D 1 15 ? 3.983   23.303 27.069 1.00 45.75  ? 15  ORN D C    1 
HETATM 965  O O    . ORN D 1 15 ? 3.682   22.189 26.678 1.00 48.14  ? 15  ORN D O    1 
HETATM 966  H H    . ORN D 1 15 ? 2.796   22.558 29.431 1.00 46.25  ? 15  ORN D H    1 
HETATM 967  H HA   . ORN D 1 15 ? 4.255   24.515 28.516 1.00 49.87  ? 15  ORN D HA   1 
HETATM 968  H HB2  . ORN D 1 15 ? 4.913   21.980 29.356 1.00 48.04  ? 15  ORN D HB2  1 
HETATM 969  H HB3  . ORN D 1 15 ? 5.229   23.382 30.036 1.00 48.04  ? 15  ORN D HB3  1 
HETATM 970  H HG2  . ORN D 1 15 ? 6.749   23.917 28.371 1.00 48.67  ? 15  ORN D HG2  1 
HETATM 971  H HG3  . ORN D 1 15 ? 6.423   22.555 27.607 1.00 48.67  ? 15  ORN D HG3  1 
HETATM 972  H HD2  . ORN D 1 15 ? 7.294   21.327 29.438 1.00 62.86  ? 15  ORN D HD2  1 
HETATM 973  H HD3  . ORN D 1 15 ? 7.627   22.696 30.193 1.00 62.86  ? 15  ORN D HD3  1 
HETATM 974  H HE1  . ORN D 1 15 ? 8.767   21.907 27.836 1.00 56.87  ? 15  ORN D HE1  1 
HETATM 975  H HE2  . ORN D 1 15 ? 9.072   23.198 28.532 1.00 56.87  ? 15  ORN D HE2  1 
HETATM 976  H HN3  . ORN D 1 15 ? 9.461   21.896 29.164 1.00 56.87  ? 15  ORN D HN3  1 
ATOM   977  N N    . VAL D 1 16 ? 4.245   24.304 26.241 1.00 46.46  ? 16  VAL D N    1 
ATOM   978  C CA   . VAL D 1 16 ? 4.204   24.198 24.792 1.00 47.27  ? 16  VAL D CA   1 
ATOM   979  C C    . VAL D 1 16 ? 5.442   24.827 24.202 1.00 47.24  ? 16  VAL D C    1 
ATOM   980  O O    . VAL D 1 16 ? 5.545   26.054 24.105 1.00 42.54  ? 16  VAL D O    1 
ATOM   981  C CB   . VAL D 1 16 ? 2.950   24.873 24.209 1.00 54.45  ? 16  VAL D CB   1 
ATOM   982  C CG1  . VAL D 1 16 ? 2.914   24.687 22.702 1.00 52.25  ? 16  VAL D CG1  1 
ATOM   983  C CG2  . VAL D 1 16 ? 1.676   24.336 24.872 1.00 67.89  ? 16  VAL D CG2  1 
ATOM   984  H H    . VAL D 1 16 ? 4.441   25.090 26.529 1.00 55.77  ? 16  VAL D H    1 
ATOM   985  H HA   . VAL D 1 16 ? 4.189   23.261 24.540 1.00 56.74  ? 16  VAL D HA   1 
ATOM   986  H HB   . VAL D 1 16 ? 2.997   25.825 24.388 1.00 65.36  ? 16  VAL D HB   1 
ATOM   987  H HG11 . VAL D 1 16 ? 2.119   25.117 22.350 1.00 62.72  ? 16  VAL D HG11 1 
ATOM   988  H HG12 . VAL D 1 16 ? 3.707   25.089 22.316 1.00 62.72  ? 16  VAL D HG12 1 
ATOM   989  H HG13 . VAL D 1 16 ? 2.893   23.738 22.502 1.00 62.72  ? 16  VAL D HG13 1 
ATOM   990  H HG21 . VAL D 1 16 ? 1.921   23.670 25.534 1.00 81.49  ? 16  VAL D HG21 1 
ATOM   991  H HG22 . VAL D 1 16 ? 1.209   25.071 25.300 1.00 81.49  ? 16  VAL D HG22 1 
ATOM   992  H HG23 . VAL D 1 16 ? 1.112   23.935 24.193 1.00 81.49  ? 16  VAL D HG23 1 
HETATM 993  O O1   . HEZ E 2 .  ? 9.405   22.441 32.957 1.00 47.46  ? 101 HEZ B O1   1 
HETATM 994  C C1   . HEZ E 2 .  ? 8.938   23.025 34.146 1.00 59.96  ? 101 HEZ B C1   1 
HETATM 995  C C2   . HEZ E 2 .  ? 7.612   23.736 33.860 1.00 73.43  ? 101 HEZ B C2   1 
HETATM 996  C C3   . HEZ E 2 .  ? 7.868   25.142 33.307 1.00 67.31  ? 101 HEZ B C3   1 
HETATM 997  C C4   . HEZ E 2 .  ? 8.139   25.071 31.811 1.00 58.31  ? 101 HEZ B C4   1 
HETATM 998  C C5   . HEZ E 2 .  ? 8.285   26.478 31.248 1.00 39.51  ? 101 HEZ B C5   1 
HETATM 999  C C6   . HEZ E 2 .  ? 8.136   26.399 29.734 1.00 49.61  ? 101 HEZ B C6   1 
HETATM 1000 O O6   . HEZ E 2 .  ? 8.863   25.310 29.217 1.00 52.16  ? 101 HEZ B O6   1 
HETATM 1001 H HO1  . HEZ E 2 .  ? 9.223   21.610 32.958 1.00 56.97  ? 101 HEZ B HO1  1 
HETATM 1002 H H11  . HEZ E 2 .  ? 9.588   23.667 34.470 1.00 71.97  ? 101 HEZ B H11  1 
HETATM 1003 H H12  . HEZ E 2 .  ? 8.800   22.335 34.814 1.00 71.97  ? 101 HEZ B H12  1 
HETATM 1004 H H21  . HEZ E 2 .  ? 7.107   23.223 33.209 1.00 88.13  ? 101 HEZ B H21  1 
HETATM 1005 H H22  . HEZ E 2 .  ? 7.100   23.803 34.681 1.00 88.13  ? 101 HEZ B H22  1 
HETATM 1006 H H31  . HEZ E 2 .  ? 7.089   25.697 33.467 1.00 80.79  ? 101 HEZ B H31  1 
HETATM 1007 H H32  . HEZ E 2 .  ? 8.636   25.529 33.756 1.00 80.79  ? 101 HEZ B H32  1 
HETATM 1008 H H41  . HEZ E 2 .  ? 8.958   24.575 31.656 1.00 69.99  ? 101 HEZ B H41  1 
HETATM 1009 H H42  . HEZ E 2 .  ? 7.401   24.622 31.371 1.00 69.99  ? 101 HEZ B H42  1 
HETATM 1010 H H51  . HEZ E 2 .  ? 7.595   27.051 31.616 1.00 47.44  ? 101 HEZ B H51  1 
HETATM 1011 H H52  . HEZ E 2 .  ? 9.160   26.832 31.473 1.00 47.44  ? 101 HEZ B H52  1 
HETATM 1012 H H61  . HEZ E 2 .  ? 8.467   27.220 29.337 1.00 59.55  ? 101 HEZ B H61  1 
HETATM 1013 H H62  . HEZ E 2 .  ? 7.198   26.291 29.510 1.00 59.55  ? 101 HEZ B H62  1 
HETATM 1014 H HO6  . HEZ E 2 .  ? 9.508   25.127 29.738 1.00 62.61  ? 101 HEZ B HO6  1 
HETATM 1015 O O1   . HEZ F 2 .  ? 10.249  39.542 50.387 1.00 69.30  ? 102 HEZ B O1   1 
HETATM 1016 C C1   . HEZ F 2 .  ? 11.089  38.660 49.711 1.00 72.43  ? 102 HEZ B C1   1 
HETATM 1017 C C2   . HEZ F 2 .  ? 10.327  37.370 49.414 1.00 75.00  ? 102 HEZ B C2   1 
HETATM 1018 C C3   . HEZ F 2 .  ? 10.682  36.857 48.017 1.00 70.35  ? 102 HEZ B C3   1 
HETATM 1019 C C4   . HEZ F 2 .  ? 12.163  36.497 47.902 1.00 67.84  ? 102 HEZ B C4   1 
HETATM 1020 C C5   . HEZ F 2 .  ? 12.440  35.205 48.657 1.00 61.64  ? 102 HEZ B C5   1 
HETATM 1021 C C6   . HEZ F 2 .  ? 13.745  35.338 49.422 1.00 62.05  ? 102 HEZ B C6   1 
HETATM 1022 O O6   . HEZ F 2 .  ? 14.786  35.384 48.497 1.00 89.81  ? 102 HEZ B O6   1 
HETATM 1023 H HO1  . HEZ F 2 .  ? 9.560   39.696 49.913 1.00 83.18  ? 102 HEZ B HO1  1 
HETATM 1024 H H11  . HEZ F 2 .  ? 11.382  39.063 48.879 1.00 86.93  ? 102 HEZ B H11  1 
HETATM 1025 H H12  . HEZ F 2 .  ? 11.861  38.460 50.264 1.00 86.93  ? 102 HEZ B H12  1 
HETATM 1026 H H21  . HEZ F 2 .  ? 10.564  36.698 50.072 1.00 90.02  ? 102 HEZ B H21  1 
HETATM 1027 H H22  . HEZ F 2 .  ? 9.374   37.543 49.460 1.00 90.02  ? 102 HEZ B H22  1 
HETATM 1028 H H31  . HEZ F 2 .  ? 10.150  36.068 47.826 1.00 84.44  ? 102 HEZ B H31  1 
HETATM 1029 H H32  . HEZ F 2 .  ? 10.472  37.544 47.365 1.00 84.44  ? 102 HEZ B H32  1 
HETATM 1030 H H41  . HEZ F 2 .  ? 12.395  36.380 46.967 1.00 81.43  ? 102 HEZ B H41  1 
HETATM 1031 H H42  . HEZ F 2 .  ? 12.699  37.212 48.279 1.00 81.43  ? 102 HEZ B H42  1 
HETATM 1032 H H51  . HEZ F 2 .  ? 11.716  35.032 49.279 1.00 73.99  ? 102 HEZ B H51  1 
HETATM 1033 H H52  . HEZ F 2 .  ? 12.508  34.470 48.027 1.00 73.99  ? 102 HEZ B H52  1 
HETATM 1034 H H61  . HEZ F 2 .  ? 13.736  36.154 49.946 1.00 74.48  ? 102 HEZ B H61  1 
HETATM 1035 H H62  . HEZ F 2 .  ? 13.860  34.573 50.008 1.00 74.48  ? 102 HEZ B H62  1 
HETATM 1036 H HO6  . HEZ F 2 .  ? 14.483  35.624 47.740 1.00 107.79 ? 102 HEZ B HO6  1 
HETATM 1037 O O1   . HEZ G 2 .  ? 13.480  16.610 39.243 1.00 112.00 ? 103 HEZ B O1   1 
HETATM 1038 C C1   . HEZ G 2 .  ? 14.731  17.003 38.741 1.00 99.41  ? 103 HEZ B C1   1 
HETATM 1039 C C2   . HEZ G 2 .  ? 15.761  15.896 38.967 1.00 80.73  ? 103 HEZ B C2   1 
HETATM 1040 C C3   . HEZ G 2 .  ? 16.796  15.933 37.842 1.00 82.18  ? 103 HEZ B C3   1 
HETATM 1041 C C4   . HEZ G 2 .  ? 17.582  17.244 37.873 1.00 83.45  ? 103 HEZ B C4   1 
HETATM 1042 C C5   . HEZ G 2 .  ? 18.840  17.139 37.004 1.00 85.35  ? 103 HEZ B C5   1 
HETATM 1043 C C6   . HEZ G 2 .  ? 19.959  16.435 37.777 1.00 90.75  ? 103 HEZ B C6   1 
HETATM 1044 O O6   . HEZ G 2 .  ? 21.072  16.212 36.951 1.00 91.61  ? 103 HEZ B O6   1 
HETATM 1045 H HO1  . HEZ G 2 .  ? 12.966  17.286 39.283 1.00 134.42 ? 103 HEZ B HO1  1 
HETATM 1046 H H11  . HEZ G 2 .  ? 14.654  17.181 37.791 1.00 119.31 ? 103 HEZ B H11  1 
HETATM 1047 H H12  . HEZ G 2 .  ? 15.021  17.809 39.197 1.00 119.31 ? 103 HEZ B H12  1 
HETATM 1048 H H21  . HEZ G 2 .  ? 16.204  16.034 39.819 1.00 96.90  ? 103 HEZ B H21  1 
HETATM 1049 H H22  . HEZ G 2 .  ? 15.316  15.034 38.969 1.00 96.90  ? 103 HEZ B H22  1 
HETATM 1050 H H31  . HEZ G 2 .  ? 17.411  15.190 37.949 1.00 98.64  ? 103 HEZ B H31  1 
HETATM 1051 H H32  . HEZ G 2 .  ? 16.343  15.852 36.988 1.00 98.64  ? 103 HEZ B H32  1 
HETATM 1052 H H41  . HEZ G 2 .  ? 17.021  17.961 37.538 1.00 100.16 ? 103 HEZ B H41  1 
HETATM 1053 H H42  . HEZ G 2 .  ? 17.840  17.440 38.787 1.00 100.16 ? 103 HEZ B H42  1 
HETATM 1054 H H51  . HEZ G 2 .  ? 18.635  16.632 36.203 1.00 102.44 ? 103 HEZ B H51  1 
HETATM 1055 H H52  . HEZ G 2 .  ? 19.132  18.029 36.754 1.00 102.44 ? 103 HEZ B H52  1 
HETATM 1056 H H61  . HEZ G 2 .  ? 20.226  16.989 38.528 1.00 108.92 ? 103 HEZ B H61  1 
HETATM 1057 H H62  . HEZ G 2 .  ? 19.632  15.584 38.109 1.00 108.92 ? 103 HEZ B H62  1 
HETATM 1058 H HO6  . HEZ G 2 .  ? 21.422  15.462 37.144 1.00 109.96 ? 103 HEZ B HO6  1 
HETATM 1059 O O    . HOH H 3 .  ? 8.830   17.100 30.569 1.00 70.52  ? 101 HOH A O    1 
HETATM 1060 O O    . HOH H 3 .  ? 2.845   16.710 33.099 1.00 46.21  ? 102 HOH A O    1 
HETATM 1061 O O    . HOH H 3 .  ? 10.276  20.512 30.493 1.00 49.38  ? 103 HOH A O    1 
HETATM 1062 O O    . HOH H 3 .  ? 5.978   18.974 26.134 1.00 66.27  ? 104 HOH A O    1 
HETATM 1063 O O    . HOH H 3 .  ? 0.664   15.955 30.472 1.00 46.46  ? 105 HOH A O    1 
HETATM 1064 O O    . HOH H 3 .  ? 6.672   15.396 37.427 1.00 55.69  ? 106 HOH A O    1 
HETATM 1065 O O    . HOH I 3 .  ? 15.550  35.444 54.063 1.00 50.01  ? 101 HOH C O    1 
HETATM 1066 O O    . HOH I 3 .  ? -1.143  32.192 51.789 1.00 75.05  ? 102 HOH C O    1 
HETATM 1067 O O    . HOH I 3 .  ? -0.091  25.604 57.973 1.00 56.98  ? 103 HOH C O    1 
HETATM 1068 O O    . HOH I 3 .  ? 15.507  32.567 55.722 1.00 55.86  ? 104 HOH C O    1 
HETATM 1069 O O    . HOH I 3 .  ? -2.245  26.233 59.527 1.00 78.53  ? 105 HOH C O    1 
HETATM 1070 O O    . HOH I 3 .  ? -6.609  28.528 59.275 1.00 58.69  ? 106 HOH C O    1 
HETATM 1071 O O    . HOH J 3 .  ? 23.973  32.902 43.595 1.00 82.71  ? 201 HOH B O    1 
HETATM 1072 O O    . HOH J 3 .  ? 22.829  15.423 35.299 1.00 74.67  ? 202 HOH B O    1 
HETATM 1073 O O    . HOH J 3 .  ? 19.671  32.222 38.754 1.00 54.83  ? 203 HOH B O    1 
HETATM 1074 O O    . HOH J 3 .  ? 20.778  35.196 46.407 1.00 65.42  ? 204 HOH B O    1 
HETATM 1075 O O    . HOH K 3 .  ? -14.769 28.645 27.822 1.00 70.16  ? 101 HOH D O    1 
HETATM 1076 O O    . HOH K 3 .  ? -9.625  21.114 29.605 1.00 51.19  ? 102 HOH D O    1 
HETATM 1077 O O    . HOH K 3 .  ? -11.283 18.579 31.321 1.00 63.35  ? 103 HOH D O    1 
HETATM 1078 O O    . HOH K 3 .  ? -6.129  21.955 27.569 1.00 54.83  ? 104 HOH D O    1 
# 
# 
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  ORN 1  1  1  ORN ORN A . n 
A 1 2  CYS 2  2  2  CYS CYS A . n 
A 1 3  VAL 3  3  3  VAL VAL A . n 
A 1 4  PHE 4  4  4  PHE PHE A . n 
A 1 5  MEA 5  5  5  MEA MEA A . n 
A 1 6  CYS 6  6  6  CYS CYS A . n 
A 1 7  GLU 7  7  7  GLU GLU A . n 
A 1 8  ASP 8  8  8  ASP ASP A . n 
A 1 9  ORN 9  9  9  ORN ORN A . n 
A 1 10 ALA 10 10 10 ALA ALA A . n 
A 1 11 VAL 11 11 11 VAL VAL A . n 
A 1 12 ILE 12 12 12 ILE ILE A . n 
A 1 13 GLY 13 13 13 GLY GLY A . n 
A 1 14 LEU 14 14 14 LEU LEU A . n 
A 1 15 ORN 15 15 15 ORN ORN A . n 
A 1 16 VAL 16 16 16 VAL VAL A . n 
B 1 1  ORN 1  1  1  ORN ORN C . n 
B 1 2  CYS 2  2  2  CYS CYS C . n 
B 1 3  VAL 3  3  3  VAL VAL C . n 
B 1 4  PHE 4  4  4  PHE PHE C . n 
B 1 5  MEA 5  5  5  MEA MEA C . n 
B 1 6  CYS 6  6  6  CYS CYS C . n 
B 1 7  GLU 7  7  7  GLU GLU C . n 
B 1 8  ASP 8  8  8  ASP ASP C . n 
B 1 9  ORN 9  9  9  ORN ORN C . n 
B 1 10 ALA 10 10 10 ALA ALA C . n 
B 1 11 VAL 11 11 11 VAL VAL C . n 
B 1 12 ILE 12 12 12 ILE ILE C . n 
B 1 13 GLY 13 13 13 GLY GLY C . n 
B 1 14 LEU 14 14 14 LEU LEU C . n 
B 1 15 ORN 15 15 15 ORN ORN C . n 
B 1 16 VAL 16 16 16 VAL VAL C . n 
C 1 1  ORN 1  1  1  ORN ORN B . n 
C 1 2  CYS 2  2  2  CYS CYS B . n 
C 1 3  VAL 3  3  3  VAL VAL B . n 
C 1 4  PHE 4  4  4  PHE PHE B . n 
C 1 5  MEA 5  5  5  MEA MEA B . n 
C 1 6  CYS 6  6  6  CYS CYS B . n 
C 1 7  GLU 7  7  7  GLU GLU B . n 
C 1 8  ASP 8  8  8  ASP ASP B . n 
C 1 9  ORN 9  9  9  ORN ORN B . n 
C 1 10 ALA 10 10 10 ALA ALA B . n 
C 1 11 VAL 11 11 11 VAL VAL B . n 
C 1 12 ILE 12 12 12 ILE ILE B . n 
C 1 13 GLY 13 13 13 GLY GLY B . n 
C 1 14 LEU 14 14 14 LEU LEU B . n 
C 1 15 ORN 15 15 15 ORN ORN B . n 
C 1 16 VAL 16 16 16 VAL VAL B . n 
D 1 1  ORN 1  1  1  ORN ORN D . n 
D 1 2  CYS 2  2  2  CYS CYS D . n 
D 1 3  VAL 3  3  3  VAL VAL D . n 
D 1 4  PHE 4  4  4  PHE PHE D . n 
D 1 5  MEA 5  5  5  MEA MEA D . n 
D 1 6  CYS 6  6  6  CYS CYS D . n 
D 1 7  GLU 7  7  7  GLU GLU D . n 
D 1 8  ASP 8  8  8  ASP ASP D . n 
D 1 9  ORN 9  9  9  ORN ORN D . n 
D 1 10 ALA 10 10 10 ALA ALA D . n 
D 1 11 VAL 11 11 11 VAL VAL D . n 
D 1 12 ILE 12 12 12 ILE ILE D . n 
D 1 13 GLY 13 13 13 GLY GLY D . n 
D 1 14 LEU 14 14 14 LEU LEU D . n 
D 1 15 ORN 15 15 15 ORN ORN D . n 
D 1 16 VAL 16 16 16 VAL VAL D . n 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_defined_assembly 
_pdbx_struct_assembly.method_details       ? 
_pdbx_struct_assembly.oligomeric_details   tetrameric 
_pdbx_struct_assembly.oligomeric_count     4 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1 
_pdbx_struct_assembly_gen.asym_id_list      A,B,C,D,E,F,G,H,I,J,K 
# 
loop_
_pdbx_struct_assembly_prop.biol_id 
_pdbx_struct_assembly_prop.type 
_pdbx_struct_assembly_prop.value 
_pdbx_struct_assembly_prop.details 
1 'ABSA (A^2)' 2320 ? 
1 MORE         3    ? 
1 'SSA (A^2)'  5080 ? 
# 
_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_
_pdbx_refine_tls.pdbx_refine_id 
_pdbx_refine_tls.id 
_pdbx_refine_tls.details 
_pdbx_refine_tls.method 
_pdbx_refine_tls.origin_x 
_pdbx_refine_tls.origin_y 
_pdbx_refine_tls.origin_z 
_pdbx_refine_tls.T[1][1] 
_pdbx_refine_tls.T[2][2] 
_pdbx_refine_tls.T[3][3] 
_pdbx_refine_tls.T[1][2] 
_pdbx_refine_tls.T[1][3] 
_pdbx_refine_tls.T[2][3] 
_pdbx_refine_tls.L[1][1] 
_pdbx_refine_tls.L[2][2] 
_pdbx_refine_tls.L[3][3] 
_pdbx_refine_tls.L[1][2] 
_pdbx_refine_tls.L[1][3] 
_pdbx_refine_tls.L[2][3] 
_pdbx_refine_tls.S[1][1] 
_pdbx_refine_tls.S[1][2] 
_pdbx_refine_tls.S[1][3] 
_pdbx_refine_tls.S[2][1] 
_pdbx_refine_tls.S[2][2] 
_pdbx_refine_tls.S[2][3] 
_pdbx_refine_tls.S[3][1] 
_pdbx_refine_tls.S[3][2] 
_pdbx_refine_tls.S[3][3] 
'X-RAY DIFFRACTION' 1 ? refined 3.9308  19.6745 40.7929 0.6326 0.3638 0.5196 -0.0788 -0.0581 0.0453  4.8294 5.8610 2.2729 -3.9721 
2.1744  -0.0614 0.1348  -0.3408 -0.7244 0.4402  0.1386  0.0374  0.3847 -0.0573 -0.2362 
'X-RAY DIFFRACTION' 2 ? refined 13.6365 29.6993 40.3148 0.4461 0.3841 0.5111 0.0351  -0.0774 -0.0140 6.9146 9.8053 3.2206 4.8621  
0.8918  2.1619  0.0868  0.2337  -0.8454 -0.4009 -0.6527 -0.0539 0.4323 0.1239  0.3485  
'X-RAY DIFFRACTION' 3 ? refined 6.0080  27.8039 52.0909 0.3685 0.4294 0.3622 0.0015  -0.0939 0.0132  3.4549 9.2607 9.0789 0.1565  
-0.2064 -1.1466 -0.1461 -0.7964 0.7657  0.5376  0.3204  -0.0749 0.5569 -0.2868 -0.0091 
'X-RAY DIFFRACTION' 4 ? refined -2.3772 25.4076 28.8479 0.5528 0.3921 0.5113 -0.0703 -0.0047 0.0499  8.3777 7.7066 7.9929 -1.0333 
-3.6703 0.0985  -0.4610 -0.1626 -0.7516 -0.2771 0.1257  1.0012  1.0018 -0.4433 0.4095  
# 
loop_
_pdbx_refine_tls_group.pdbx_refine_id 
_pdbx_refine_tls_group.id 
_pdbx_refine_tls_group.refine_tls_id 
_pdbx_refine_tls_group.beg_auth_asym_id 
_pdbx_refine_tls_group.beg_auth_seq_id 
_pdbx_refine_tls_group.beg_label_asym_id 
_pdbx_refine_tls_group.beg_label_seq_id 
_pdbx_refine_tls_group.end_auth_asym_id 
_pdbx_refine_tls_group.end_auth_seq_id 
_pdbx_refine_tls_group.end_label_asym_id 
_pdbx_refine_tls_group.end_label_seq_id 
_pdbx_refine_tls_group.selection 
_pdbx_refine_tls_group.selection_details 
'X-RAY DIFFRACTION' 1 1 ? ? ? ? ? ? ? ? ? 
;chain 'A' and (resid 1 through 16 )
;
'X-RAY DIFFRACTION' 2 2 ? ? ? ? ? ? ? ? ? 
;chain 'B' and (resid 1 through 16 )
;
'X-RAY DIFFRACTION' 3 3 ? ? ? ? ? ? ? ? ? 
;chain 'C' and (resid 1 through 16 )
;
'X-RAY DIFFRACTION' 4 4 ? ? ? ? ? ? ? ? ? 
;chain 'D' and (resid 1 through 16 )
;
# 
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  ? ? ? '(1.12_2829: ???)' 1 
? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? XDS     ? ? ? .                  2 
? 'data scaling'   ? ? ? ? ? ? ? ? ? ? ? Aimless ? ? ? .                  3 
? phasing          ? ? ? ? ? ? ? ? ? ? ? PHASER  ? ? ? .                  4 
# 
_pdbx_validate_close_contact.id               1 
_pdbx_validate_close_contact.PDB_model_num    1 
_pdbx_validate_close_contact.auth_atom_id_1   HN3 
_pdbx_validate_close_contact.auth_asym_id_1   C 
_pdbx_validate_close_contact.auth_comp_id_1   ORN 
_pdbx_validate_close_contact.auth_seq_id_1    15 
_pdbx_validate_close_contact.PDB_ins_code_1   ? 
_pdbx_validate_close_contact.label_alt_id_1   ? 
_pdbx_validate_close_contact.auth_atom_id_2   O 
_pdbx_validate_close_contact.auth_asym_id_2   C 
_pdbx_validate_close_contact.auth_comp_id_2   HOH 
_pdbx_validate_close_contact.auth_seq_id_2    101 
_pdbx_validate_close_contact.PDB_ins_code_2   ? 
_pdbx_validate_close_contact.label_alt_id_2   ? 
_pdbx_validate_close_contact.dist             1.49 
# 
_pdbx_validate_symm_contact.id                1 
_pdbx_validate_symm_contact.PDB_model_num     1 
_pdbx_validate_symm_contact.auth_atom_id_1    O 
_pdbx_validate_symm_contact.auth_asym_id_1    B 
_pdbx_validate_symm_contact.auth_comp_id_1    HOH 
_pdbx_validate_symm_contact.auth_seq_id_1     204 
_pdbx_validate_symm_contact.PDB_ins_code_1    ? 
_pdbx_validate_symm_contact.label_alt_id_1    ? 
_pdbx_validate_symm_contact.site_symmetry_1   1_555 
_pdbx_validate_symm_contact.auth_atom_id_2    O 
_pdbx_validate_symm_contact.auth_asym_id_2    B 
_pdbx_validate_symm_contact.auth_comp_id_2    HOH 
_pdbx_validate_symm_contact.auth_seq_id_2     204 
_pdbx_validate_symm_contact.PDB_ins_code_2    ? 
_pdbx_validate_symm_contact.label_alt_id_2    ? 
_pdbx_validate_symm_contact.site_symmetry_2   7_556 
_pdbx_validate_symm_contact.dist              2.03 
# 
_pdbx_audit_support.funding_organization   'National Institutes of Health/National Institute of General Medical Sciences' 
_pdbx_audit_support.country                'United States' 
_pdbx_audit_support.grant_number           097562 
_pdbx_audit_support.ordinal                1 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
2 HEXANE-1,6-DIOL HEZ 
3 water           HOH 
# 
_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                ? 
# 
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 
E 2 HEZ 1 101 1  HEZ HEZ B . 
F 2 HEZ 1 102 2  HEZ HEZ B . 
G 2 HEZ 1 103 5  HEZ HEZ B . 
H 3 HOH 1 101 13 HOH HOH A . 
H 3 HOH 2 102 1  HOH HOH A . 
H 3 HOH 3 103 2  HOH HOH A . 
H 3 HOH 4 104 11 HOH HOH A . 
H 3 HOH 5 105 12 HOH HOH A . 
H 3 HOH 6 106 5  HOH HOH A . 
I 3 HOH 1 101 10 HOH HOH C . 
I 3 HOH 2 102 17 HOH HOH C . 
I 3 HOH 3 103 6  HOH HOH C . 
I 3 HOH 4 104 16 HOH HOH C . 
I 3 HOH 5 105 7  HOH HOH C . 
I 3 HOH 6 106 19 HOH HOH C . 
J 3 HOH 1 201 9  HOH HOH B . 
J 3 HOH 2 202 20 HOH HOH B . 
J 3 HOH 3 203 15 HOH HOH B . 
J 3 HOH 4 204 4  HOH HOH B . 
K 3 HOH 1 101 18 HOH HOH D . 
K 3 HOH 2 102 3  HOH HOH D . 
K 3 HOH 3 103 14 HOH HOH D . 
K 3 HOH 4 104 8  HOH HOH D . 
# 
