data_4X0S
# 
_entry.id   4X0S 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    4.054 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
loop_
_database_2.database_id 
_database_2.database_code 
PDB   4X0S         
WWPDB D_1000204882 
# 
loop_
_database_PDB_rev.num 
_database_PDB_rev.date 
_database_PDB_rev.date_original 
_database_PDB_rev.status 
_database_PDB_rev.replaces 
_database_PDB_rev.mod_type 
1 2015-05-06 2014-11-23 ? 4X0S 0 
2 2015-05-13 ?          ? 4X0S 1 
3 2015-06-03 ?          ? 4X0S 1 
# 
loop_
_database_PDB_rev_record.rev_num 
_database_PDB_rev_record.type 
_database_PDB_rev_record.details 
2 JRNL ? 
3 JRNL ? 
# 
_pdbx_database_status.status_code                      REL 
_pdbx_database_status.status_code_sf                   REL 
_pdbx_database_status.status_code_mr                   ? 
_pdbx_database_status.entry_id                         4X0S 
_pdbx_database_status.date_begin_release_preparation   . 
_pdbx_database_status.SG_entry                         N 
_pdbx_database_status.deposit_site                     RCSB 
_pdbx_database_status.process_site                     RCSB 
_pdbx_database_status.methods_development_category     ? 
_pdbx_database_status.pdb_format_compatible            Y 
# 
loop_
_audit_author.address 
_audit_author.name 
_audit_author.pdbx_ordinal 
? 'Spencer, R.K.'  1 
? 'Salveson, P.J.' 2 
? 'Nowick, J.S.'   3 
# 
_citation.abstract                  ? 
_citation.abstract_id_CAS           ? 
_citation.book_id_ISBN              ? 
_citation.book_publisher            ? 
_citation.book_publisher_city       ? 
_citation.book_title                ? 
_citation.coordinate_linkage        ? 
_citation.country                   US 
_citation.database_id_Medline       ? 
_citation.details                   ? 
_citation.id                        primary 
_citation.journal_abbrev            J.Am.Chem.Soc. 
_citation.journal_id_ASTM           JACSAT 
_citation.journal_id_CSD            ? 
_citation.journal_id_ISSN           1520-5126 
_citation.journal_full              ? 
_citation.journal_issue             ? 
_citation.journal_volume            137 
_citation.language                  ? 
_citation.page_first                6304 
_citation.page_last                 6311 
_citation.title                     'X-ray Crystallographic Structures of Oligomers of Peptides Derived from beta 2-Microglobulin.' 
_citation.year                      2015 
_citation.database_id_CSD           ? 
_citation.pdbx_database_id_DOI      10.1021/jacs.5b01673 
_citation.pdbx_database_id_PubMed   25915729 
_citation.unpublished_flag          ? 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
primary 'Spencer, R.K.'  1 
primary 'Kreutzer, A.G.' 2 
primary 'Salveson, P.J.' 3 
primary 'Li, H.'         4 
primary 'Nowick, J.S.'   5 
# 
_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                     4X0S 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     51.065 
_cell.length_a_esd                 ? 
_cell.length_b                     51.065 
_cell.length_b_esd                 ? 
_cell.length_c                     31.423 
_cell.length_c_esd                 ? 
_cell.volume                       ? 
_cell.volume_esd                   ? 
_cell.Z_PDB                        18 
_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                         4X0S 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                155 
_symmetry.space_group_name_Hall            ? 
_symmetry.space_group_name_H-M             'H 3 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-TYR-LEU-LEU-PHI-TYR-VAL-GLU-ORN-LYS-VAL-ALA-MAA-ALA-VAL-LYS 1984.167 1 ? ? ? ? 
2 non-polymer syn 'CHLORIDE ION'                                                  35.453   1 ? ? ? ? 
3 non-polymer syn 'SULFATE ION'                                                   96.063   1 ? ? ? ? 
4 non-polymer syn 'SODIUM ION'                                                    22.990   1 ? ? ? ? 
# 
_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)YLL(PHI)YVE(ORN)KVA(MAA)AVK' 
_entity_poly.pdbx_seq_one_letter_code_can   AYLLFYVEAKVAAAVK 
_entity_poly.pdbx_strand_id                 A 
_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  TYR n 
1 3  LEU n 
1 4  LEU n 
1 5  PHI n 
1 6  TYR n 
1 7  VAL n 
1 8  GLU n 
1 9  ORN n 
1 10 LYS n 
1 11 VAL n 
1 12 ALA n 
1 13 MAA n 
1 14 ALA n 
1 15 VAL n 
1 16 LYS n 
# 
_pdbx_entity_src_syn.entity_id              1 
_pdbx_entity_src_syn.pdbx_src_id            1 
_pdbx_entity_src_syn.pdbx_alt_source_flag   ? 
_pdbx_entity_src_syn.pdbx_beg_seq_num       1 
_pdbx_entity_src_syn.pdbx_end_seq_num       16 
_pdbx_entity_src_syn.organism_scientific    'synthetic construct' 
_pdbx_entity_src_syn.organism_common_name   ? 
_pdbx_entity_src_syn.ncbi_taxonomy_id       32630 
_pdbx_entity_src_syn.details                'Derived from beta-2-microglobulin 63-69' 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    PDB 
_struct_ref.db_code                    4X0S 
_struct_ref.pdbx_db_accession          4X0S 
_struct_ref.pdbx_db_isoform            ? 
_struct_ref.entity_id                  1 
_struct_ref.pdbx_seq_one_letter_code   ? 
_struct_ref.pdbx_align_begin           1 
# 
_struct_ref_seq.align_id                      1 
_struct_ref_seq.ref_id                        1 
_struct_ref_seq.pdbx_PDB_id_code              4X0S 
_struct_ref_seq.pdbx_strand_id                A 
_struct_ref_seq.seq_align_beg                 1 
_struct_ref_seq.pdbx_seq_align_beg_ins_code   ? 
_struct_ref_seq.seq_align_end                 16 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             4X0S 
_struct_ref_seq.db_align_beg                  1 
_struct_ref_seq.db_align_end                  16 
_struct_ref_seq.pdbx_auth_seq_align_beg       1 
_struct_ref_seq.pdbx_auth_seq_align_end       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  
CL  non-polymer         . 'CHLORIDE ION'     ? 'Cl -1'          35.453  
GLU 'L-peptide linking' y 'GLUTAMIC ACID'    ? 'C5 H9 N O4'     147.129 
LEU 'L-peptide linking' y LEUCINE            ? 'C6 H13 N O2'    131.173 
LYS 'L-peptide linking' y LYSINE             ? 'C6 H15 N2 O2 1' 147.195 
MAA 'L-peptide linking' n N-methyl-L-alanine ? 'C4 H9 N O2'     103.120 
NA  non-polymer         . 'SODIUM ION'       ? 'Na 1'           22.990  
ORN 'L-peptide linking' n L-ornithine        ? 'C5 H12 N2 O2'   132.161 
PHI 'L-peptide linking' n IODO-PHENYLALANINE ? 'C9 H10 I N O2'  291.086 
SO4 non-polymer         . 'SULFATE ION'      ? 'O4 S -2'        96.063  
TYR 'L-peptide linking' y TYROSINE           ? 'C9 H11 N O3'    181.189 
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                   4X0S 
_exptl.crystals_number            ? 
_exptl.details                    ? 
_exptl.method                     'X-RAY DIFFRACTION' 
_exptl.method_details             ? 
# 
_exptl_crystal.colour                      ? 
_exptl_crystal.density_diffrn              ? 
_exptl_crystal.density_Matthews            1.99 
_exptl_crystal.density_method              ? 
_exptl_crystal.density_percent_sol         43.9 
_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              8.5 
_exptl_crystal_grow.pressure        ? 
_exptl_crystal_grow.pressure_esd    ? 
_exptl_crystal_grow.seeding         ? 
_exptl_crystal_grow.seeding_ref     ? 
_exptl_crystal_grow.temp            278 
_exptl_crystal_grow.temp_details    ? 
_exptl_crystal_grow.temp_esd        ? 
_exptl_crystal_grow.time            ? 
_exptl_crystal_grow.pdbx_details    '0.1 M Tris at pH 8.5, 0.2 M Li2SO4, and PEG 400 30%' 
_exptl_crystal_grow.pdbx_pH_range   ? 
# 
_diffrn.ambient_environment    ? 
_diffrn.ambient_temp           100 
_diffrn.ambient_temp_details   ? 
_diffrn.ambient_temp_esd       ? 
_diffrn.crystal_id             1 
_diffrn.crystal_support        ? 
_diffrn.crystal_treatment      ? 
_diffrn.details                ? 
_diffrn.id                     1 
_diffrn.ambient_pressure       ? 
_diffrn.ambient_pressure_esd   ? 
_diffrn.ambient_pressure_gt    ? 
_diffrn.ambient_pressure_lt    ? 
_diffrn.ambient_temp_gt        ? 
_diffrn.ambient_temp_lt        ? 
# 
_diffrn_detector.details                      ? 
_diffrn_detector.detector                     CCD 
_diffrn_detector.diffrn_id                    1 
_diffrn_detector.type                         'RIGAKU SATURN 944+' 
_diffrn_detector.area_resol_mean              ? 
_diffrn_detector.dtime                        ? 
_diffrn_detector.pdbx_frames_total            ? 
_diffrn_detector.pdbx_collection_time_total   ? 
_diffrn_detector.pdbx_collection_date         2014-04-11 
# 
_diffrn_radiation.collimation                      ? 
_diffrn_radiation.diffrn_id                        1 
_diffrn_radiation.filter_edge                      ? 
_diffrn_radiation.inhomogeneity                    ? 
_diffrn_radiation.monochromator                    'VARIMAX VHF' 
_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   1.5418 
_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        1.5418 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   ? 
_diffrn_source.pdbx_synchrotron_site       ? 
# 
_reflns.B_iso_Wilson_estimate            23.01 
_reflns.entry_id                         4X0S 
_reflns.data_reduction_details           ? 
_reflns.data_reduction_method            ? 
_reflns.d_resolution_high                2.032 
_reflns.d_resolution_low                 25.6172 
_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                       7604 
_reflns.number_obs                       1072 
_reflns.observed_criterion               ? 
_reflns.observed_criterion_F_max         ? 
_reflns.observed_criterion_F_min         ? 
_reflns.observed_criterion_I_max         ? 
_reflns.observed_criterion_I_min         ? 
_reflns.observed_criterion_sigma_F       ? 
_reflns.observed_criterion_sigma_I       ? 
_reflns.percent_possible_obs             98.89 
_reflns.R_free_details                   ? 
_reflns.Rmerge_F_all                     ? 
_reflns.Rmerge_F_obs                     ? 
_reflns.Friedel_coverage                 ? 
_reflns.number_gt                        ? 
_reflns.threshold_expression             ? 
_reflns.pdbx_redundancy                  7.1 
_reflns.pdbx_Rmerge_I_obs                0.066 
_reflns.pdbx_Rmerge_I_all                ? 
_reflns.pdbx_Rsym_value                  ? 
_reflns.pdbx_netI_over_av_sigmaI         ? 
_reflns.pdbx_netI_over_sigmaI            49.07 
_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                  2.032 
_reflns_shell.d_res_low                   2.103 
_reflns_shell.meanI_over_sigI_all         ? 
_reflns_shell.meanI_over_sigI_obs         16.4 
_reflns_shell.number_measured_all         ? 
_reflns_shell.number_measured_obs         ? 
_reflns_shell.number_possible             ? 
_reflns_shell.number_unique_all           ? 
_reflns_shell.number_unique_obs           ? 
_reflns_shell.percent_possible_all        93.33 
_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                0.1041 
_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             3.9 
_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                ? 
# 
_computing.entry_id                           4X0S 
_computing.cell_refinement                    ? 
_computing.data_collection                    ? 
_computing.data_reduction                     ? 
_computing.molecular_graphics                 ? 
_computing.publication_material               ? 
_computing.structure_refinement               'PHENIX (phenix.refine: 1.9_1692)' 
_computing.structure_solution                 ? 
_computing.pdbx_structure_refinement_method   ? 
_computing.pdbx_data_reduction_ii             ? 
_computing.pdbx_data_reduction_ds             ? 
# 
_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                                 4X0S 
_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                            2.032 
_refine.ls_d_res_low                             25.6172 
_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                     1933 
_refine.ls_number_reflns_R_free                  184 
_refine.ls_number_reflns_R_work                  ? 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    96.94 
_refine.ls_percent_reflns_R_free                 9.52 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.1681 
_refine.ls_R_factor_R_free                       0.2021 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.1649 
_refine.ls_R_Fsqd_factor_obs                     ? 
_refine.ls_R_I_factor_obs                        ? 
_refine.ls_redundancy_reflns_all                 ? 
_refine.ls_redundancy_reflns_obs                 ? 
_refine.ls_restrained_S_all                      ? 
_refine.ls_restrained_S_obs                      ? 
_refine.ls_shift_over_esd_max                    ? 
_refine.ls_shift_over_esd_mean                   ? 
_refine.ls_structure_factor_coef                 ? 
_refine.ls_weighting_details                     ? 
_refine.ls_weighting_scheme                      ? 
_refine.ls_wR_factor_all                         ? 
_refine.ls_wR_factor_obs                         ? 
_refine.ls_wR_factor_R_free                      ? 
_refine.ls_wR_factor_R_work                      ? 
_refine.occupancy_max                            ? 
_refine.occupancy_min                            ? 
_refine.solvent_model_details                    'FLAT BULK SOLVENT MODEL' 
_refine.solvent_model_param_bsol                 ? 
_refine.solvent_model_param_ksol                 ? 
_refine.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                          1.35 
_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       ML 
_refine.pdbx_R_Free_selection_details            'Phenix random selection' 
_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                 23.92 
_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                            0.22 
_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        132 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         7 
_refine_hist.number_atoms_solvent             0 
_refine_hist.number_atoms_total               139 
_refine_hist.d_res_high                       2.032 
_refine_hist.d_res_low                        25.6172 
# 
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  ? 148 ? f_bond_d           ? ? 
'X-RAY DIFFRACTION' ? 1.187  ? 200 ? f_angle_d          ? ? 
'X-RAY DIFFRACTION' ? 34.869 ? 69  ? f_dihedral_angle_d ? ? 
'X-RAY DIFFRACTION' ? 0.038  ? 23  ? f_chiral_restr     ? ? 
'X-RAY DIFFRACTION' ? 0.004  ? 22  ? f_plane_restr      ? ? 
# 
_refine_ls_shell.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_ls_shell.d_res_high                       2.0318 
_refine_ls_shell.d_res_low                        25.6172 
_refine_ls_shell.number_reflns_all                ? 
_refine_ls_shell.number_reflns_obs                ? 
_refine_ls_shell.number_reflns_R_free             184 
_refine_ls_shell.number_reflns_R_work             1749 
_refine_ls_shell.percent_reflns_obs               97.00 
_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                  0.2021 
_refine_ls_shell.R_factor_R_free_error            ? 
_refine_ls_shell.R_factor_R_work                  0.1649 
_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                    ? 
# 
_struct.entry_id                     4X0S 
_struct.title                        'Hexamer formed by a macrocycle containing a sequence from beta-2-microglobulin (63-69).' 
_struct.pdbx_descriptor              ORN-TYR-LEU-LEU-PHI-TYR-VAL-GLU-ORN-LYS-VAL-ALA-MAA-ALA-VAL-LYS 
_struct.pdbx_model_details           ? 
_struct.pdbx_formula_weight          ? 
_struct.pdbx_formula_weight_method   ? 
_struct.pdbx_model_type_details      ? 
_struct.pdbx_CASP_flag               ? 
# 
_struct_keywords.entry_id        4X0S 
_struct_keywords.text            'Hexamer, microglobulin, iodophenylalnine, IMMUNE SYSTEM' 
_struct_keywords.pdbx_keywords   'IMMUNE SYSTEM' 
# 
loop_
_struct_asym.id 
_struct_asym.pdbx_blank_PDB_chainid_flag 
_struct_asym.pdbx_modified 
_struct_asym.entity_id 
_struct_asym.details 
A N N 1 ? 
B N N 2 ? 
C N N 3 ? 
D N N 4 ? 
# 
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 
covale1 covale both ? A ORN 1  NE ? ? ? 1_555 A LYS 16 C  ? ? A ORN 1   A LYS 16  1_555  ? ? ? ? ? ? ? 1.374 ? 
covale2 covale both ? A ORN 1  C  ? ? ? 1_555 A TYR 2  N  ? ? A ORN 1   A TYR 2   1_555  ? ? ? ? ? ? ? 1.376 ? 
covale3 covale both ? A LEU 4  C  ? ? ? 1_555 A PHI 5  N  ? ? A LEU 4   A PHI 5   1_555  ? ? ? ? ? ? ? 1.328 ? 
covale4 covale both ? A PHI 5  C  ? ? ? 1_555 A TYR 6  N  ? ? A PHI 5   A TYR 6   1_555  ? ? ? ? ? ? ? 1.325 ? 
covale5 covale both ? A GLU 8  C  ? ? ? 1_555 A ORN 9  NE ? ? A GLU 8   A ORN 9   1_555  ? ? ? ? ? ? ? 1.378 ? 
covale6 covale both ? A ORN 9  C  ? ? ? 1_555 A LYS 10 N  ? ? A ORN 9   A LYS 10  1_555  ? ? ? ? ? ? ? 1.368 ? 
covale7 covale both ? A ALA 12 C  ? ? ? 1_555 A MAA 13 N  ? ? A ALA 12  A MAA 13  1_555  ? ? ? ? ? ? ? 1.340 ? 
covale8 covale both ? A MAA 13 C  ? ? ? 1_555 A ALA 14 N  ? ? A MAA 13  A ALA 14  1_555  ? ? ? ? ? ? ? 1.322 ? 
metalc1 metalc ?    ? C SO4 .  O4 ? ? ? 1_555 D NA  .  NA ? ? A SO4 102 A NA  103 1_555  ? ? ? ? ? ? ? 2.567 ? 
metalc2 metalc ?    ? C SO4 .  O4 ? ? ? 1_555 D NA  .  NA ? ? A SO4 102 A NA  103 10_456 ? ? ? ? ? ? ? 2.568 ? 
# 
loop_
_struct_conn_type.id 
_struct_conn_type.criteria 
_struct_conn_type.reference 
covale ? ? 
metalc ? ? 
# 
_struct_sheet.id               AA1 
_struct_sheet.type             ? 
_struct_sheet.number_strands   2 
_struct_sheet.details          ? 
# 
_struct_sheet_order.sheet_id     AA1 
_struct_sheet_order.range_id_1   1 
_struct_sheet_order.range_id_2   2 
_struct_sheet_order.offset       ? 
_struct_sheet_order.sense        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 TYR A 2  ? VAL A 7  ? TYR A 2  VAL A 7  
AA1 2 VAL A 11 ? LYS A 16 ? VAL A 11 LYS A 16 
# 
_pdbx_struct_sheet_hbond.sheet_id                AA1 
_pdbx_struct_sheet_hbond.range_id_1              1 
_pdbx_struct_sheet_hbond.range_id_2              2 
_pdbx_struct_sheet_hbond.range_1_label_atom_id   N 
_pdbx_struct_sheet_hbond.range_1_label_comp_id   TYR 
_pdbx_struct_sheet_hbond.range_1_label_asym_id   A 
_pdbx_struct_sheet_hbond.range_1_label_seq_id    6 
_pdbx_struct_sheet_hbond.range_1_PDB_ins_code    ? 
_pdbx_struct_sheet_hbond.range_1_auth_atom_id    N 
_pdbx_struct_sheet_hbond.range_1_auth_comp_id    TYR 
_pdbx_struct_sheet_hbond.range_1_auth_asym_id    A 
_pdbx_struct_sheet_hbond.range_1_auth_seq_id     6 
_pdbx_struct_sheet_hbond.range_2_label_atom_id   O 
_pdbx_struct_sheet_hbond.range_2_label_comp_id   ALA 
_pdbx_struct_sheet_hbond.range_2_label_asym_id   A 
_pdbx_struct_sheet_hbond.range_2_label_seq_id    12 
_pdbx_struct_sheet_hbond.range_2_PDB_ins_code    ? 
_pdbx_struct_sheet_hbond.range_2_auth_atom_id    O 
_pdbx_struct_sheet_hbond.range_2_auth_comp_id    ALA 
_pdbx_struct_sheet_hbond.range_2_auth_asym_id    A 
_pdbx_struct_sheet_hbond.range_2_auth_seq_id     12 
# 
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 A SO4 102 ? 10 'binding site for residue SO4 A 102' 
AC2 Software A NA  103 ? 6  'binding site for residue NA A 103'  
# 
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 10 ORN A 9  ? ORN A 9   . ? 1_555  ? 
2  AC1 10 ORN A 9  ? ORN A 9   . ? 12_556 ? 
3  AC1 10 LYS A 10 ? LYS A 10  . ? 12_556 ? 
4  AC1 10 LYS A 10 ? LYS A 10  . ? 3_565  ? 
5  AC1 10 NA  D .  ? NA  A 103 . ? 3_565  ? 
6  AC1 10 NA  D .  ? NA  A 103 . ? 2_665  ? 
7  AC1 10 NA  D .  ? NA  A 103 . ? 10_456 ? 
8  AC1 10 NA  D .  ? NA  A 103 . ? 11_566 ? 
9  AC1 10 NA  D .  ? NA  A 103 . ? 12_556 ? 
10 AC1 10 NA  D .  ? NA  A 103 . ? 1_555  ? 
11 AC2 6  SO4 C .  ? SO4 A 102 . ? 1_555  ? 
12 AC2 6  SO4 C .  ? SO4 A 102 . ? 2_665  ? 
13 AC2 6  SO4 C .  ? SO4 A 102 . ? 3_565  ? 
14 AC2 6  SO4 C .  ? SO4 A 102 . ? 10_456 ? 
15 AC2 6  SO4 C .  ? SO4 A 102 . ? 11_566 ? 
16 AC2 6  SO4 C .  ? SO4 A 102 . ? 12_556 ? 
# 
_atom_sites.entry_id                    4X0S 
_atom_sites.fract_transf_matrix[1][1]   0.019583 
_atom_sites.fract_transf_matrix[1][2]   0.011306 
_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]   0.022612 
_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]   0.031824 
_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  
CL 
H  
I  
N  
NA 
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.Cartn_x_esd 
_atom_site.Cartn_y_esd 
_atom_site.Cartn_z_esd 
_atom_site.occupancy_esd 
_atom_site.B_iso_or_equiv_esd 
_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  ? 14.379 41.339 2.707  1.00 63.69 ? ? ? ? ? 1 1   ORN A N    1 
HETATM 2   C  CA   . ORN A 1 1  ? 14.512 39.900 3.121  1.00 58.99 ? ? ? ? ? ? 1   ORN A CA   1 
HETATM 3   C  CB   . ORN A 1 1  ? 14.727 39.788 4.629  1.00 58.70 ? ? ? ? ? ? 1   ORN A CB   1 
HETATM 4   C  CG   . ORN A 1 1  ? 16.167 40.143 5.066  1.00 65.48 ? ? ? ? ? ? 1   ORN A CG   1 
HETATM 5   C  CD   . ORN A 1 1  ? 17.033 38.922 5.403  1.00 64.66 ? ? ? ? ? ? 1   ORN A CD   1 
HETATM 6   N  NE   . ORN A 1 1  ? 16.377 38.070 6.367  1.00 62.28 ? ? ? ? ? ? 1   ORN A NE   1 
HETATM 7   C  C    . ORN A 1 1  ? 13.265 39.098 2.705  1.00 54.79 ? ? ? ? ? ? 1   ORN A C    1 
HETATM 8   O  O    . ORN A 1 1  ? 12.278 39.654 2.228  1.00 56.62 ? ? ? ? ? ? 1   ORN A O    1 
HETATM 9   H  H2   . ORN A 1 1  ? 14.020 41.456 1.756  1.00 76.42 ? ? ? ? ? 1 1   ORN A H2   1 
HETATM 10  H  H    . ORN A 1 1  ? 13.745 41.875 3.305  1.00 76.42 ? ? ? ? ? 1 1   ORN A H    1 
HETATM 11  H  H3   . ORN A 1 1  ? 15.266 41.849 2.727  1.00 76.42 ? ? ? ? ? 1 1   ORN A H3   1 
HETATM 12  H  HA   . ORN A 1 1  ? 15.358 39.505 2.550  1.00 70.78 ? ? ? ? ? ? 1   ORN A HA   1 
HETATM 13  H  HB2  . ORN A 1 1  ? 14.023 40.444 5.160  1.00 70.44 ? ? ? ? ? ? 1   ORN A HB2  1 
HETATM 14  H  HB3  . ORN A 1 1  ? 14.558 38.740 4.912  1.00 70.44 ? ? ? ? ? ? 1   ORN A HB3  1 
HETATM 15  H  HG2  . ORN A 1 1  ? 16.119 40.793 5.948  1.00 78.58 ? ? ? ? ? ? 1   ORN A HG2  1 
HETATM 16  H  HG3  . ORN A 1 1  ? 16.649 40.698 4.253  1.00 78.58 ? ? ? ? ? ? 1   ORN A HG3  1 
HETATM 17  H  HD2  . ORN A 1 1  ? 17.212 38.351 4.487  1.00 77.59 ? ? ? ? ? ? 1   ORN A HD2  1 
HETATM 18  H  HD3  . ORN A 1 1  ? 17.976 39.270 5.834  1.00 77.59 ? ? ? ? ? ? 1   ORN A HD3  1 
HETATM 19  H  HE1  . ORN A 1 1  ? 16.474 38.357 7.339  1.00 74.74 ? ? ? ? ? ? 1   ORN A HE1  1 
ATOM   20  N  N    . TYR A 1 2  ? 13.340 37.737 2.893  1.00 52.93 ? ? ? ? ? ? 2   TYR A N    1 
ATOM   21  C  CA   . TYR A 1 2  ? 12.241 36.829 2.538  1.00 47.77 ? ? ? ? ? ? 2   TYR A CA   1 
ATOM   22  C  C    . TYR A 1 2  ? 11.217 36.594 3.648  1.00 45.42 ? ? ? ? ? ? 2   TYR A C    1 
ATOM   23  O  O    . TYR A 1 2  ? 11.580 36.360 4.797  1.00 46.66 ? ? ? ? ? ? 2   TYR A O    1 
ATOM   24  C  CB   . TYR A 1 2  ? 12.818 35.475 2.116  1.00 48.24 ? ? ? ? ? ? 2   TYR A CB   1 
ATOM   25  C  CG   . TYR A 1 2  ? 13.657 35.533 0.866  1.00 49.97 ? ? ? ? ? ? 2   TYR A CG   1 
ATOM   26  C  CD1  . TYR A 1 2  ? 13.265 36.305 -0.223 1.00 51.49 ? ? ? ? ? ? 2   TYR A CD1  1 
ATOM   27  C  CD2  . TYR A 1 2  ? 14.840 34.827 0.775  1.00 52.21 ? ? ? ? ? ? 2   TYR A CD2  1 
ATOM   28  C  CE1  . TYR A 1 2  ? 14.030 36.369 -1.371 1.00 55.28 ? ? ? ? ? ? 2   TYR A CE1  1 
ATOM   29  C  CE2  . TYR A 1 2  ? 15.614 34.884 -0.367 1.00 57.18 ? ? ? ? ? ? 2   TYR A CE2  1 
ATOM   30  C  CZ   . TYR A 1 2  ? 15.204 35.660 -1.439 1.00 57.89 ? ? ? ? ? ? 2   TYR A CZ   1 
ATOM   31  O  OH   . TYR A 1 2  ? 15.970 35.725 -2.583 1.00 62.56 ? ? ? ? ? ? 2   TYR A OH   1 
ATOM   32  H  H    . TYR A 1 2  ? 14.026 37.335 3.221  1.00 63.52 ? ? ? ? ? ? 2   TYR A H    1 
ATOM   33  H  HA   . TYR A 1 2  ? 11.769 37.199 1.776  1.00 57.32 ? ? ? ? ? ? 2   TYR A HA   1 
ATOM   34  H  HB2  . TYR A 1 2  ? 13.377 35.136 2.832  1.00 57.89 ? ? ? ? ? ? 2   TYR A HB2  1 
ATOM   35  H  HB3  . TYR A 1 2  ? 12.085 34.861 1.952  1.00 57.89 ? ? ? ? ? ? 2   TYR A HB3  1 
ATOM   36  H  HD1  . TYR A 1 2  ? 12.472 36.788 -0.178 1.00 61.79 ? ? ? ? ? ? 2   TYR A HD1  1 
ATOM   37  H  HD2  . TYR A 1 2  ? 15.121 34.307 1.494  1.00 62.65 ? ? ? ? ? ? 2   TYR A HD2  1 
ATOM   38  H  HE1  . TYR A 1 2  ? 13.754 36.891 -2.089 1.00 66.34 ? ? ? ? ? ? 2   TYR A HE1  1 
ATOM   39  H  HE2  . TYR A 1 2  ? 16.409 34.404 -0.416 1.00 68.61 ? ? ? ? ? ? 2   TYR A HE2  1 
ATOM   40  H  HH   . TYR A 1 2  ? 16.657 35.249 -2.496 1.00 75.07 ? ? ? ? ? ? 2   TYR A HH   1 
ATOM   41  N  N    A LEU A 1 3  ? 9.944  36.608 3.275  0.53 39.84 ? ? ? ? ? ? 3   LEU A N    1 
ATOM   42  N  N    B LEU A 1 3  ? 9.933  36.666 3.309  0.47 39.75 ? ? ? ? ? ? 3   LEU A N    1 
ATOM   43  C  CA   A LEU A 1 3  ? 8.858  36.310 4.198  0.53 37.85 ? ? ? ? ? ? 3   LEU A CA   1 
ATOM   44  C  CA   B LEU A 1 3  ? 8.889  36.311 4.265  0.47 37.85 ? ? ? ? ? ? 3   LEU A CA   1 
ATOM   45  C  C    A LEU A 1 3  ? 8.600  34.806 4.209  0.53 36.02 ? ? ? ? ? ? 3   LEU A C    1 
ATOM   46  C  C    B LEU A 1 3  ? 8.655  34.810 4.218  0.47 36.06 ? ? ? ? ? ? 3   LEU A C    1 
ATOM   47  O  O    A LEU A 1 3  ? 8.410  34.211 3.150  0.53 37.14 ? ? ? ? ? ? 3   LEU A O    1 
ATOM   48  O  O    B LEU A 1 3  ? 8.530  34.230 3.141  0.47 36.43 ? ? ? ? ? ? 3   LEU A O    1 
ATOM   49  C  CB   A LEU A 1 3  ? 7.595  37.058 3.781  0.53 37.05 ? ? ? ? ? ? 3   LEU A CB   1 
ATOM   50  C  CB   B LEU A 1 3  ? 7.582  37.049 3.976  0.47 37.13 ? ? ? ? ? ? 3   LEU A CB   1 
ATOM   51  C  CG   A LEU A 1 3  ? 7.813  38.476 3.250  0.53 39.31 ? ? ? ? ? ? 3   LEU A CG   1 
ATOM   52  C  CG   B LEU A 1 3  ? 6.371  36.509 4.755  0.47 34.37 ? ? ? ? ? ? 3   LEU A CG   1 
ATOM   53  C  CD1  A LEU A 1 3  ? 6.554  38.977 2.543  0.53 37.78 ? ? ? ? ? ? 3   LEU A CD1  1 
ATOM   54  C  CD1  B LEU A 1 3  ? 6.595  36.609 6.260  0.47 34.82 ? ? ? ? ? ? 3   LEU A CD1  1 
ATOM   55  C  CD2  A LEU A 1 3  ? 8.226  39.414 4.377  0.53 40.33 ? ? ? ? ? ? 3   LEU A CD2  1 
ATOM   56  C  CD2  B LEU A 1 3  ? 5.088  37.222 4.358  0.47 31.85 ? ? ? ? ? ? 3   LEU A CD2  1 
ATOM   57  H  H    A LEU A 1 3  ? 9.679  36.791 2.477  0.53 47.81 ? ? ? ? ? ? 3   LEU A H    1 
ATOM   58  H  H    B LEU A 1 3  ? 9.642  36.915 2.539  0.47 47.70 ? ? ? ? ? ? 3   LEU A H    1 
ATOM   59  H  HA   A LEU A 1 3  ? 9.104  36.590 5.093  0.53 45.42 ? ? ? ? ? ? 3   LEU A HA   1 
ATOM   60  H  HA   B LEU A 1 3  ? 9.180  36.546 5.160  0.47 45.42 ? ? ? ? ? ? 3   LEU A HA   1 
ATOM   61  H  HB2  A LEU A 1 3  ? 7.154  36.550 3.082  0.53 44.46 ? ? ? ? ? ? 3   LEU A HB2  1 
ATOM   62  H  HB2  B LEU A 1 3  ? 7.693  37.983 4.213  0.47 44.56 ? ? ? ? ? ? 3   LEU A HB2  1 
ATOM   63  H  HB3  A LEU A 1 3  ? 7.009  37.123 4.551  0.53 44.46 ? ? ? ? ? ? 3   LEU A HB3  1 
ATOM   64  H  HB3  B LEU A 1 3  ? 7.383  36.972 3.030  0.47 44.56 ? ? ? ? ? ? 3   LEU A HB3  1 
ATOM   65  H  HG   A LEU A 1 3  ? 8.532  38.459 2.600  0.53 47.17 ? ? ? ? ? ? 3   LEU A HG   1 
ATOM   66  H  HG   B LEU A 1 3  ? 6.261  35.569 4.539  0.47 41.25 ? ? ? ? ? ? 3   LEU A HG   1 
ATOM   67  H  HD11 A LEU A 1 3  ? 6.714  39.876 2.215  0.53 45.34 ? ? ? ? ? ? 3   LEU A HD11 1 
ATOM   68  H  HD11 B LEU A 1 3  ? 7.379  36.089 6.497  0.47 41.79 ? ? ? ? ? ? 3   LEU A HD11 1 
ATOM   69  H  HD12 A LEU A 1 3  ? 6.352  38.385 1.802  0.53 45.34 ? ? ? ? ? ? 3   LEU A HD12 1 
ATOM   70  H  HD12 B LEU A 1 3  ? 5.815  36.261 6.719  0.47 41.79 ? ? ? ? ? ? 3   LEU A HD12 1 
ATOM   71  H  HD13 A LEU A 1 3  ? 5.818  38.981 3.174  0.53 45.34 ? ? ? ? ? ? 3   LEU A HD13 1 
ATOM   72  H  HD13 B LEU A 1 3  ? 6.731  37.540 6.497  0.47 41.79 ? ? ? ? ? ? 3   LEU A HD13 1 
ATOM   73  H  HD21 A LEU A 1 3  ? 8.357  40.304 4.014  0.53 48.39 ? ? ? ? ? ? 3   LEU A HD21 1 
ATOM   74  H  HD21 B LEU A 1 3  ? 4.351  36.854 4.870  0.47 38.22 ? ? ? ? ? ? 3   LEU A HD21 1 
ATOM   75  H  HD22 A LEU A 1 3  ? 7.525  39.430 5.048  0.53 48.39 ? ? ? ? ? ? 3   LEU A HD22 1 
ATOM   76  H  HD22 B LEU A 1 3  ? 4.933  37.087 3.410  0.47 38.22 ? ? ? ? ? ? 3   LEU A HD22 1 
ATOM   77  H  HD23 A LEU A 1 3  ? 9.052  39.092 4.770  0.53 48.39 ? ? ? ? ? ? 3   LEU A HD23 1 
ATOM   78  H  HD23 B LEU A 1 3  ? 5.183  38.169 4.547  0.47 38.22 ? ? ? ? ? ? 3   LEU A HD23 1 
ATOM   79  N  N    . LEU A 1 4  ? 8.599  34.186 5.387  1.00 29.77 ? ? ? ? ? ? 4   LEU A N    1 
ATOM   80  C  CA   . LEU A 1 4  ? 8.361  32.746 5.469  1.00 27.47 ? ? ? ? ? ? 4   LEU A CA   1 
ATOM   81  C  C    . LEU A 1 4  ? 7.484  32.355 6.639  1.00 26.63 ? ? ? ? ? ? 4   LEU A C    1 
ATOM   82  O  O    . LEU A 1 4  ? 7.445  33.035 7.656  1.00 26.31 ? ? ? ? ? ? 4   LEU A O    1 
ATOM   83  C  CB   . LEU A 1 4  ? 9.679  31.967 5.578  1.00 29.99 ? ? ? ? ? ? 4   LEU A CB   1 
ATOM   84  C  CG   . LEU A 1 4  ? 10.819 32.297 4.619  1.00 35.00 ? ? ? ? ? ? 4   LEU A CG   1 
ATOM   85  C  CD1  . LEU A 1 4  ? 11.783 33.268 5.286  1.00 38.16 ? ? ? ? ? ? 4   LEU A CD1  1 
ATOM   86  C  CD2  . LEU A 1 4  ? 11.558 31.036 4.165  1.00 36.69 ? ? ? ? ? ? 4   LEU A CD2  1 
ATOM   87  H  H    . LEU A 1 4  ? 8.712  34.572 6.147  1.00 35.73 ? ? ? ? ? ? 4   LEU A H    1 
ATOM   88  H  HA   . LEU A 1 4  ? 7.915  32.459 4.657  1.00 32.96 ? ? ? ? ? ? 4   LEU A HA   1 
ATOM   89  H  HB2  . LEU A 1 4  ? 10.025 32.098 6.475  1.00 35.99 ? ? ? ? ? ? 4   LEU A HB2  1 
ATOM   90  H  HB3  . LEU A 1 4  ? 9.476  31.027 5.455  1.00 35.99 ? ? ? ? ? ? 4   LEU A HB3  1 
ATOM   91  H  HG   . LEU A 1 4  ? 10.454 32.730 3.831  1.00 42.00 ? ? ? ? ? ? 4   LEU A HG   1 
ATOM   92  H  HD11 . LEU A 1 4  ? 12.504 33.471 4.669  1.00 45.80 ? ? ? ? ? ? 4   LEU A HD11 1 
ATOM   93  H  HD12 . LEU A 1 4  ? 11.305 34.080 5.516  1.00 45.80 ? ? ? ? ? ? 4   LEU A HD12 1 
ATOM   94  H  HD13 . LEU A 1 4  ? 12.141 32.856 6.088  1.00 45.80 ? ? ? ? ? ? 4   LEU A HD13 1 
ATOM   95  H  HD21 . LEU A 1 4  ? 10.932 30.449 3.713  1.00 44.03 ? ? ? ? ? ? 4   LEU A HD21 1 
ATOM   96  H  HD22 . LEU A 1 4  ? 12.272 31.290 3.559  1.00 44.03 ? ? ? ? ? ? 4   LEU A HD22 1 
ATOM   97  H  HD23 . LEU A 1 4  ? 11.928 30.590 4.943  1.00 44.03 ? ? ? ? ? ? 4   LEU A HD23 1 
HETATM 98  N  N    . PHI A 1 5  ? 6.791  31.235 6.466  1.00 24.82 ? ? ? ? ? ? 5   PHI A N    1 
HETATM 99  C  CA   . PHI A 1 5  ? 6.101  30.531 7.544  1.00 26.56 ? ? ? ? ? ? 5   PHI A CA   1 
HETATM 100 C  CB   . PHI A 1 5  ? 4.613  30.187 7.215  1.00 22.38 ? ? ? ? ? ? 5   PHI A CB   1 
HETATM 101 C  CG   . PHI A 1 5  ? 3.675  31.421 7.187  1.00 23.91 ? ? ? ? ? ? 5   PHI A CG   1 
HETATM 102 C  CD1  . PHI A 1 5  ? 2.276  31.213 6.890  1.00 17.84 ? ? ? ? ? ? 5   PHI A CD1  1 
HETATM 103 C  CD2  . PHI A 1 5  ? 4.124  32.696 7.425  1.00 26.12 ? ? ? ? ? ? 5   PHI A CD2  1 
HETATM 104 C  CE1  . PHI A 1 5  ? 1.418  32.271 6.857  1.00 21.33 ? ? ? ? ? ? 5   PHI A CE1  1 
HETATM 105 C  CE2  . PHI A 1 5  ? 3.265  33.759 7.387  1.00 25.59 ? ? ? ? ? ? 5   PHI A CE2  1 
HETATM 106 C  CZ   . PHI A 1 5  ? 1.866  33.550 7.099  1.00 23.38 ? ? ? ? ? ? 5   PHI A CZ   1 
HETATM 107 I  I    . PHI A 1 5  ? 0.509  35.176 7.034  1.00 15.50 ? ? ? ? ? ? 5   PHI A I    1 
HETATM 108 C  C    . PHI A 1 5  ? 6.844  29.250 7.730  1.00 25.53 ? ? ? ? ? ? 5   PHI A C    1 
HETATM 109 O  O    . PHI A 1 5  ? 7.387  28.656 6.727  1.00 25.30 ? ? ? ? ? ? 5   PHI A O    1 
HETATM 110 H  H    . PHI A 1 5  ? 6.674  30.785 5.645  1.00 29.79 ? ? ? ? ? ? 5   PHI A H    1 
HETATM 111 H  HA   . PHI A 1 5  ? 6.143  31.053 8.355  1.00 31.87 ? ? ? ? ? ? 5   PHI A HA   1 
HETATM 112 H  HB2  . PHI A 1 5  ? 4.293  29.590 7.846  1.00 26.86 ? ? ? ? ? ? 5   PHI A HB2  1 
HETATM 113 H  HB3  . PHI A 1 5  ? 4.577  29.760 6.359  1.00 26.86 ? ? ? ? ? ? 5   PHI A HB3  1 
HETATM 114 H  HD1  . PHI A 1 5  ? 1.948  30.325 6.723  1.00 21.41 ? ? ? ? ? ? 5   PHI A HD1  1 
HETATM 115 H  HD2  . PHI A 1 5  ? 5.120  32.854 7.634  1.00 31.35 ? ? ? ? ? ? 5   PHI A HD2  1 
HETATM 116 H  HE1  . PHI A 1 5  ? 0.447  32.116 6.652  1.00 25.60 ? ? ? ? ? ? 5   PHI A HE1  1 
HETATM 117 H  HE2  . PHI A 1 5  ? 3.621  34.725 7.574  1.00 30.71 ? ? ? ? ? ? 5   PHI A HE2  1 
ATOM   118 N  N    . TYR A 1 6  ? 6.913  28.782 8.968  1.00 26.00 ? ? ? ? ? ? 6   TYR A N    1 
ATOM   119 C  CA   . TYR A 1 6  ? 7.560  27.518 9.278  1.00 28.38 ? ? ? ? ? ? 6   TYR A CA   1 
ATOM   120 C  C    . TYR A 1 6  ? 6.836  26.897 10.468 1.00 26.92 ? ? ? ? ? ? 6   TYR A C    1 
ATOM   121 O  O    . TYR A 1 6  ? 6.062  27.565 11.136 1.00 25.71 ? ? ? ? ? ? 6   TYR A O    1 
ATOM   122 C  CB   . TYR A 1 6  ? 9.046  27.727 9.581  1.00 30.87 ? ? ? ? ? ? 6   TYR A CB   1 
ATOM   123 C  CG   . TYR A 1 6  ? 9.285  28.498 10.854 1.00 32.91 ? ? ? ? ? ? 6   TYR A CG   1 
ATOM   124 C  CD1  . TYR A 1 6  ? 9.231  29.886 10.873 1.00 32.97 ? ? ? ? ? ? 6   TYR A CD1  1 
ATOM   125 C  CD2  . TYR A 1 6  ? 9.549  27.837 12.047 1.00 36.37 ? ? ? ? ? ? 6   TYR A CD2  1 
ATOM   126 C  CE1  . TYR A 1 6  ? 9.440  30.598 12.053 1.00 35.85 ? ? ? ? ? ? 6   TYR A CE1  1 
ATOM   127 C  CE2  . TYR A 1 6  ? 9.764  28.535 13.225 1.00 38.55 ? ? ? ? ? ? 6   TYR A CE2  1 
ATOM   128 C  CZ   . TYR A 1 6  ? 9.709  29.914 13.225 1.00 40.34 ? ? ? ? ? ? 6   TYR A CZ   1 
ATOM   129 O  OH   . TYR A 1 6  ? 9.919  30.601 14.402 1.00 42.21 ? ? ? ? ? ? 6   TYR A OH   1 
ATOM   130 H  H    . TYR A 1 6  ? 6.588  29.184 9.656  1.00 31.20 ? ? ? ? ? ? 6   TYR A H    1 
ATOM   131 H  HA   . TYR A 1 6  ? 7.480  26.918 8.521  1.00 34.05 ? ? ? ? ? ? 6   TYR A HA   1 
ATOM   132 H  HB2  . TYR A 1 6  ? 9.474  26.861 9.671  1.00 37.05 ? ? ? ? ? ? 6   TYR A HB2  1 
ATOM   133 H  HB3  . TYR A 1 6  ? 9.449  28.222 8.851  1.00 37.05 ? ? ? ? ? ? 6   TYR A HB3  1 
ATOM   134 H  HD1  . TYR A 1 6  ? 9.051  30.348 10.086 1.00 39.57 ? ? ? ? ? ? 6   TYR A HD1  1 
ATOM   135 H  HD2  . TYR A 1 6  ? 9.588  26.908 12.054 1.00 43.64 ? ? ? ? ? ? 6   TYR A HD2  1 
ATOM   136 H  HE1  . TYR A 1 6  ? 9.404  31.527 12.051 1.00 43.02 ? ? ? ? ? ? 6   TYR A HE1  1 
ATOM   137 H  HE2  . TYR A 1 6  ? 9.942  28.075 14.014 1.00 46.26 ? ? ? ? ? ? 6   TYR A HE2  1 
ATOM   138 H  HH   . TYR A 1 6  ? 10.069 30.061 15.027 1.00 50.65 ? ? ? ? ? ? 6   TYR A HH   1 
ATOM   139 N  N    . VAL A 1 7  ? 7.075  25.623 10.728 1.00 28.21 ? ? ? ? ? ? 7   VAL A N    1 
ATOM   140 C  CA   . VAL A 1 7  ? 6.416  24.951 11.834 1.00 28.93 ? ? ? ? ? ? 7   VAL A CA   1 
ATOM   141 C  C    . VAL A 1 7  ? 7.334  24.915 13.043 1.00 34.88 ? ? ? ? ? ? 7   VAL A C    1 
ATOM   142 O  O    . VAL A 1 7  ? 8.461  24.433 12.949 1.00 37.17 ? ? ? ? ? ? 7   VAL A O    1 
ATOM   143 C  CB   . VAL A 1 7  ? 6.016  23.523 11.472 1.00 28.53 ? ? ? ? ? ? 7   VAL A CB   1 
ATOM   144 C  CG1  . VAL A 1 7  ? 5.205  22.914 12.594 1.00 30.24 ? ? ? ? ? ? 7   VAL A CG1  1 
ATOM   145 C  CG2  . VAL A 1 7  ? 5.223  23.504 10.190 1.00 25.28 ? ? ? ? ? ? 7   VAL A CG2  1 
ATOM   146 H  H    . VAL A 1 7  ? 7.614  25.125 10.280 1.00 33.85 ? ? ? ? ? ? 7   VAL A H    1 
ATOM   147 H  HA   . VAL A 1 7  ? 5.614  25.441 12.075 1.00 34.72 ? ? ? ? ? ? 7   VAL A HA   1 
ATOM   148 H  HB   . VAL A 1 7  ? 6.814  22.986 11.346 1.00 34.24 ? ? ? ? ? ? 7   VAL A HB   1 
ATOM   149 H  HG11 . VAL A 1 7  ? 4.959  22.008 12.349 1.00 36.29 ? ? ? ? ? ? 7   VAL A HG11 1 
ATOM   150 H  HG12 . VAL A 1 7  ? 5.742  22.905 13.402 1.00 36.29 ? ? ? ? ? ? 7   VAL A HG12 1 
ATOM   151 H  HG13 . VAL A 1 7  ? 4.408  23.449 12.732 1.00 36.29 ? ? ? ? ? ? 7   VAL A HG13 1 
ATOM   152 H  HG21 . VAL A 1 7  ? 4.981  22.588 9.982  1.00 30.34 ? ? ? ? ? ? 7   VAL A HG21 1 
ATOM   153 H  HG22 . VAL A 1 7  ? 4.423  24.039 10.306 1.00 30.34 ? ? ? ? ? ? 7   VAL A HG22 1 
ATOM   154 H  HG23 . VAL A 1 7  ? 5.768  23.872 9.477  1.00 30.34 ? ? ? ? ? ? 7   VAL A HG23 1 
ATOM   155 N  N    . GLU A 1 8  ? 6.849  25.419 14.176 1.00 46.41 ? ? ? ? ? ? 8   GLU A N    1 
ATOM   156 C  CA   . GLU A 1 8  ? 7.585  25.312 15.434 1.00 52.21 ? ? ? ? ? ? 8   GLU A CA   1 
ATOM   157 C  C    . GLU A 1 8  ? 6.722  24.583 16.452 1.00 52.49 ? ? ? ? ? ? 8   GLU A C    1 
ATOM   158 O  O    . GLU A 1 8  ? 5.754  25.140 16.973 1.00 50.99 ? ? ? ? ? ? 8   GLU A O    1 
ATOM   159 C  CB   . GLU A 1 8  ? 7.996  26.694 15.963 1.00 53.59 ? ? ? ? ? ? 8   GLU A CB   1 
ATOM   160 C  CG   . GLU A 1 8  ? 9.164  26.676 16.985 1.00 59.44 ? ? ? ? ? ? 8   GLU A CG   1 
ATOM   161 C  CD   . GLU A 1 8  ? 10.504 27.160 16.404 1.00 62.45 ? ? ? ? ? ? 8   GLU A CD   1 
ATOM   162 O  OE1  . GLU A 1 8  ? 11.349 26.309 16.037 1.00 62.58 ? ? ? ? ? ? 8   GLU A OE1  1 
ATOM   163 O  OE2  . GLU A 1 8  ? 10.720 28.393 16.328 1.00 61.42 ? ? ? ? ? ? 8   GLU A OE2  1 
ATOM   164 H  H    . GLU A 1 8  ? 6.096  25.829 14.243 1.00 55.69 ? ? ? ? ? ? 8   GLU A H    1 
ATOM   165 H  HA   . GLU A 1 8  ? 8.391  24.791 15.290 1.00 62.65 ? ? ? ? ? ? 8   GLU A HA   1 
ATOM   166 H  HB2  . GLU A 1 8  ? 8.271  27.244 15.213 1.00 64.31 ? ? ? ? ? ? 8   GLU A HB2  1 
ATOM   167 H  HB3  . GLU A 1 8  ? 7.230  27.099 16.400 1.00 64.31 ? ? ? ? ? ? 8   GLU A HB3  1 
ATOM   168 H  HG2  . GLU A 1 8  ? 8.937  27.256 17.729 1.00 71.33 ? ? ? ? ? ? 8   GLU A HG2  1 
ATOM   169 H  HG3  . GLU A 1 8  ? 9.288  25.768 17.302 1.00 71.33 ? ? ? ? ? ? 8   GLU A HG3  1 
HETATM 170 N  N    . ORN A 1 9  ? 2.515  22.107 18.323 1.00 50.33 ? ? ? ? ? 1 9   ORN A N    1 
HETATM 171 C  CA   . ORN A 1 9  ? 3.260  23.118 17.531 1.00 45.25 ? ? ? ? ? ? 9   ORN A CA   1 
HETATM 172 C  CB   . ORN A 1 9  ? 4.128  22.454 16.443 1.00 42.68 ? ? ? ? ? ? 9   ORN A CB   1 
HETATM 173 C  CG   . ORN A 1 9  ? 5.265  21.611 16.996 1.00 48.51 ? ? ? ? ? ? 9   ORN A CG   1 
HETATM 174 C  CD   . ORN A 1 9  ? 6.368  22.456 17.673 1.00 52.24 ? ? ? ? ? ? 9   ORN A CD   1 
HETATM 175 N  NE   . ORN A 1 9  ? 7.087  23.281 16.717 1.00 51.86 ? ? ? ? ? ? 9   ORN A NE   1 
HETATM 176 C  C    . ORN A 1 9  ? 2.311  24.076 16.863 1.00 40.91 ? ? ? ? ? ? 9   ORN A C    1 
HETATM 177 O  O    . ORN A 1 9  ? 1.112  23.832 16.739 1.00 41.05 ? ? ? ? ? ? 9   ORN A O    1 
HETATM 178 H  H2   . ORN A 1 9  ? 2.065  21.393 17.746 1.00 60.40 ? ? ? ? ? 1 9   ORN A H2   1 
HETATM 179 H  H    . ORN A 1 9  ? 1.764  22.510 18.889 1.00 60.40 ? ? ? ? ? 1 9   ORN A H    1 
HETATM 180 H  H3   . ORN A 1 9  ? 3.106  21.592 18.981 1.00 60.40 ? ? ? ? ? 1 9   ORN A H3   1 
HETATM 181 H  HA   . ORN A 1 9  ? 3.853  23.686 18.254 1.00 54.30 ? ? ? ? ? ? 9   ORN A HA   1 
HETATM 182 H  HB2  . ORN A 1 9  ? 3.501  21.817 15.803 1.00 51.21 ? ? ? ? ? ? 9   ORN A HB2  1 
HETATM 183 H  HB3  . ORN A 1 9  ? 4.584  23.257 15.848 1.00 51.21 ? ? ? ? ? ? 9   ORN A HB3  1 
HETATM 184 H  HG2  . ORN A 1 9  ? 5.717  21.047 16.172 1.00 58.21 ? ? ? ? ? ? 9   ORN A HG2  1 
HETATM 185 H  HG3  . ORN A 1 9  ? 4.860  20.902 17.727 1.00 58.21 ? ? ? ? ? ? 9   ORN A HG3  1 
HETATM 186 H  HD2  . ORN A 1 9  ? 5.903  23.104 18.421 1.00 62.69 ? ? ? ? ? ? 9   ORN A HD2  1 
HETATM 187 H  HD3  . ORN A 1 9  ? 7.083  21.776 18.145 1.00 62.69 ? ? ? ? ? ? 9   ORN A HD3  1 
HETATM 188 H  HE1  . ORN A 1 9  ? 7.891  22.840 16.275 1.00 62.23 ? ? ? ? ? ? 9   ORN A HE1  1 
ATOM   189 N  N    . LYS A 1 10 ? 2.891  25.226 16.401 1.00 32.53 ? ? ? ? ? ? 10  LYS A N    1 
ATOM   190 C  CA   . LYS A 1 10 ? 2.117  26.232 15.716 1.00 28.66 ? ? ? ? ? ? 10  LYS A CA   1 
ATOM   191 C  C    . LYS A 1 10 ? 2.856  26.601 14.458 1.00 26.89 ? ? ? ? ? ? 10  LYS A C    1 
ATOM   192 O  O    . LYS A 1 10 ? 4.044  26.337 14.335 1.00 32.38 ? ? ? ? ? ? 10  LYS A O    1 
ATOM   193 C  CB   . LYS A 1 10 ? 1.904  27.463 16.595 1.00 34.44 ? ? ? ? ? ? 10  LYS A CB   1 
ATOM   194 C  CG   . LYS A 1 10 ? 3.191  28.164 17.016 1.00 36.75 ? ? ? ? ? ? 10  LYS A CG   1 
ATOM   195 C  CD   . LYS A 1 10 ? 2.901  29.521 17.653 1.00 36.52 ? ? ? ? ? ? 10  LYS A CD   1 
ATOM   196 C  CE   . LYS A 1 10 ? 4.183  30.229 18.091 1.00 36.97 ? ? ? ? ? ? 10  LYS A CE   1 
ATOM   197 N  NZ   . LYS A 1 10 ? 4.856  29.574 19.252 1.00 43.83 ? ? ? ? ? ? 10  LYS A NZ   1 
ATOM   198 H  H    . LYS A 1 10 ? 3.729  25.410 16.469 1.00 39.03 ? ? ? ? ? ? 10  LYS A H    1 
ATOM   199 H  HA   . LYS A 1 10 ? 1.251  25.869 15.473 1.00 34.39 ? ? ? ? ? ? 10  LYS A HA   1 
ATOM   200 H  HB2  . LYS A 1 10 ? 1.365  28.105 16.106 1.00 41.33 ? ? ? ? ? ? 10  LYS A HB2  1 
ATOM   201 H  HB3  . LYS A 1 10 ? 1.438  27.192 17.401 1.00 41.33 ? ? ? ? ? ? 10  LYS A HB3  1 
ATOM   202 H  HG2  . LYS A 1 10 ? 3.657  27.616 17.667 1.00 44.10 ? ? ? ? ? ? 10  LYS A HG2  1 
ATOM   203 H  HG3  . LYS A 1 10 ? 3.749  28.307 16.236 1.00 44.10 ? ? ? ? ? ? 10  LYS A HG3  1 
ATOM   204 H  HD2  . LYS A 1 10 ? 2.449  30.086 17.007 1.00 43.83 ? ? ? ? ? ? 10  LYS A HD2  1 
ATOM   205 H  HD3  . LYS A 1 10 ? 2.342  29.394 18.435 1.00 43.83 ? ? ? ? ? ? 10  LYS A HD3  1 
ATOM   206 H  HE2  . LYS A 1 10 ? 4.808  30.234 17.349 1.00 44.37 ? ? ? ? ? ? 10  LYS A HE2  1 
ATOM   207 H  HE3  . LYS A 1 10 ? 3.968  31.139 18.347 1.00 44.37 ? ? ? ? ? ? 10  LYS A HE3  1 
ATOM   208 H  HZ1  . LYS A 1 10 ? 5.595  30.022 19.468 1.00 52.60 ? ? ? ? ? ? 10  LYS A HZ1  1 
ATOM   209 H  HZ2  . LYS A 1 10 ? 4.309  29.563 19.954 1.00 52.60 ? ? ? ? ? ? 10  LYS A HZ2  1 
ATOM   210 H  HZ3  . LYS A 1 10 ? 5.076  28.737 19.043 1.00 52.60 ? ? ? ? ? ? 10  LYS A HZ3  1 
ATOM   211 N  N    . VAL A 1 11 ? 2.146  27.194 13.514 1.00 22.76 ? ? ? ? ? ? 11  VAL A N    1 
ATOM   212 C  CA   . VAL A 1 11 ? 2.796  27.794 12.376 1.00 24.40 ? ? ? ? ? ? 11  VAL A CA   1 
ATOM   213 C  C    . VAL A 1 11 ? 3.256  29.197 12.779 1.00 24.70 ? ? ? ? ? ? 11  VAL A C    1 
ATOM   214 O  O    . VAL A 1 11 ? 2.458  30.017 13.227 1.00 23.99 ? ? ? ? ? ? 11  VAL A O    1 
ATOM   215 C  CB   . VAL A 1 11 ? 1.866  27.824 11.164 1.00 20.73 ? ? ? ? ? ? 11  VAL A CB   1 
ATOM   216 C  CG1  . VAL A 1 11 ? 2.459  28.668 10.032 1.00 21.63 ? ? ? ? ? ? 11  VAL A CG1  1 
ATOM   217 C  CG2  . VAL A 1 11 ? 1.594  26.402 10.702 1.00 17.65 ? ? ? ? ? ? 11  VAL A CG2  1 
ATOM   218 H  H    . VAL A 1 11 ? 1.288  27.260 13.512 1.00 27.31 ? ? ? ? ? ? 11  VAL A H    1 
ATOM   219 H  HA   . VAL A 1 11 ? 3.580  27.272 12.144 1.00 29.29 ? ? ? ? ? ? 11  VAL A HA   1 
ATOM   220 H  HB   . VAL A 1 11 ? 1.020  28.222 11.424 1.00 24.88 ? ? ? ? ? ? 11  VAL A HB   1 
ATOM   221 H  HG11 . VAL A 1 11 ? 1.845  28.666 9.281  1.00 25.96 ? ? ? ? ? ? 11  VAL A HG11 1 
ATOM   222 H  HG12 . VAL A 1 11 ? 2.590  29.575 10.350 1.00 25.96 ? ? ? ? ? ? 11  VAL A HG12 1 
ATOM   223 H  HG13 . VAL A 1 11 ? 3.309  28.285 9.765  1.00 25.96 ? ? ? ? ? ? 11  VAL A HG13 1 
ATOM   224 H  HG21 . VAL A 1 11 ? 1.003  26.428 9.933  1.00 21.18 ? ? ? ? ? ? 11  VAL A HG21 1 
ATOM   225 H  HG22 . VAL A 1 11 ? 2.435  25.984 10.460 1.00 21.18 ? ? ? ? ? ? 11  VAL A HG22 1 
ATOM   226 H  HG23 . VAL A 1 11 ? 1.175  25.910 11.425 1.00 21.18 ? ? ? ? ? ? 11  VAL A HG23 1 
ATOM   227 N  N    . ALA A 1 12 ? 4.553  29.446 12.628 1.00 26.16 ? ? ? ? ? ? 12  ALA A N    1 
ATOM   228 C  CA   . ALA A 1 12 ? 5.168  30.711 13.013 1.00 28.03 ? ? ? ? ? ? 12  ALA A CA   1 
ATOM   229 C  C    . ALA A 1 12 ? 5.627  31.502 11.785 1.00 26.59 ? ? ? ? ? ? 12  ALA A C    1 
ATOM   230 O  O    . ALA A 1 12 ? 5.994  30.900 10.781 1.00 24.82 ? ? ? ? ? ? 12  ALA A O    1 
ATOM   231 C  CB   . ALA A 1 12 ? 6.347  30.451 13.947 1.00 29.93 ? ? ? ? ? ? 12  ALA A CB   1 
ATOM   232 H  H    . ALA A 1 12 ? 5.112  28.883 12.295 1.00 31.39 ? ? ? ? ? ? 12  ALA A H    1 
ATOM   233 H  HA   . ALA A 1 12 ? 4.517  31.248 13.491 1.00 33.63 ? ? ? ? ? ? 12  ALA A HA   1 
ATOM   234 H  HB1  . ALA A 1 12 ? 6.746  31.300 14.195 1.00 35.92 ? ? ? ? ? ? 12  ALA A HB1  1 
ATOM   235 H  HB2  . ALA A 1 12 ? 6.026  29.992 14.739 1.00 35.92 ? ? ? ? ? ? 12  ALA A HB2  1 
ATOM   236 H  HB3  . ALA A 1 12 ? 6.999  29.901 13.486 1.00 35.92 ? ? ? ? ? ? 12  ALA A HB3  1 
HETATM 237 N  N    . MAA A 1 13 ? 5.624  32.840 11.865 1.00 28.26 ? ? ? ? ? ? 13  MAA A N    1 
HETATM 238 C  CM   . MAA A 1 13 ? 5.244  33.594 13.067 1.00 28.90 ? ? ? ? ? ? 13  MAA A CM   1 
HETATM 239 C  CA   . MAA A 1 13 ? 6.171  33.668 10.760 1.00 26.58 ? ? ? ? ? ? 13  MAA A CA   1 
HETATM 240 C  CB   . MAA A 1 13 ? 5.234  34.861 10.465 1.00 27.08 ? ? ? ? ? ? 13  MAA A CB   1 
HETATM 241 C  C    . MAA A 1 13 ? 7.573  34.164 11.067 1.00 31.65 ? ? ? ? ? ? 13  MAA A C    1 
HETATM 242 O  O    . MAA A 1 13 ? 7.925  34.403 12.218 1.00 33.14 ? ? ? ? ? ? 13  MAA A O    1 
HETATM 243 H  HM1  . MAA A 1 13 ? 5.492  34.654 12.918 1.00 34.68 ? ? ? ? ? ? 13  MAA A HM1  1 
HETATM 244 H  HM2  . MAA A 1 13 ? 4.161  33.481 13.233 1.00 34.68 ? ? ? ? ? ? 13  MAA A HM2  1 
HETATM 245 H  HM3  . MAA A 1 13 ? 5.803  33.194 13.935 1.00 34.68 ? ? ? ? ? ? 13  MAA A HM3  1 
HETATM 246 H  HA   . MAA A 1 13 ? 6.242  33.048 9.870  1.00 31.90 ? ? ? ? ? ? 13  MAA A HA   1 
HETATM 247 H  HB1  . MAA A 1 13 ? 5.359  35.615 11.249 1.00 32.49 ? ? ? ? ? ? 13  MAA A HB1  1 
HETATM 248 H  HB2  . MAA A 1 13 ? 4.194  34.504 10.449 1.00 32.49 ? ? ? ? ? ? 13  MAA A HB2  1 
HETATM 249 H  HB3  . MAA A 1 13 ? 5.498  35.289 9.489  1.00 32.49 ? ? ? ? ? ? 13  MAA A HB3  1 
ATOM   250 N  N    . ALA A 1 14 ? 8.373  34.320 10.026 1.00 31.19 ? ? ? ? ? ? 14  ALA A N    1 
ATOM   251 C  CA   . ALA A 1 14 ? 9.677  34.933 10.175 1.00 34.94 ? ? ? ? ? ? 14  ALA A CA   1 
ATOM   252 C  C    . ALA A 1 14 ? 10.043 35.692 8.909  1.00 37.54 ? ? ? ? ? ? 14  ALA A C    1 
ATOM   253 O  O    . ALA A 1 14 ? 9.521  35.427 7.826  1.00 39.16 ? ? ? ? ? ? 14  ALA A O    1 
ATOM   254 C  CB   . ALA A 1 14 ? 10.735 33.881 10.514 1.00 37.23 ? ? ? ? ? ? 14  ALA A CB   1 
ATOM   255 H  H    . ALA A 1 14 ? 8.184  34.079 9.222  1.00 37.42 ? ? ? ? ? ? 14  ALA A H    1 
ATOM   256 H  HA   . ALA A 1 14 ? 9.644  35.570 10.906 1.00 41.92 ? ? ? ? ? ? 14  ALA A HA   1 
ATOM   257 H  HB1  . ALA A 1 14 ? 11.596 34.318 10.608 1.00 44.68 ? ? ? ? ? ? 14  ALA A HB1  1 
ATOM   258 H  HB2  . ALA A 1 14 ? 10.492 33.446 11.346 1.00 44.68 ? ? ? ? ? ? 14  ALA A HB2  1 
ATOM   259 H  HB3  . ALA A 1 14 ? 10.772 33.228 9.797  1.00 44.68 ? ? ? ? ? ? 14  ALA A HB3  1 
ATOM   260 N  N    . VAL A 1 15 ? 10.907 36.679 9.080  1.00 38.65 ? ? ? ? ? ? 15  VAL A N    1 
ATOM   261 C  CA   . VAL A 1 15 ? 11.498 37.408 7.973  1.00 40.25 ? ? ? ? ? ? 15  VAL A CA   1 
ATOM   262 C  C    . VAL A 1 15 ? 13.015 37.260 8.049  1.00 45.06 ? ? ? ? ? ? 15  VAL A C    1 
ATOM   263 O  O    . VAL A 1 15 ? 13.642 37.891 8.889  1.00 48.58 ? ? ? ? ? ? 15  VAL A O    1 
ATOM   264 C  CB   . VAL A 1 15 ? 11.109 38.905 8.008  1.00 41.06 ? ? ? ? ? ? 15  VAL A CB   1 
ATOM   265 C  CG1  . VAL A 1 15 ? 11.677 39.642 6.810  1.00 43.19 ? ? ? ? ? ? 15  VAL A CG1  1 
ATOM   266 C  CG2  . VAL A 1 15 ? 9.603  39.070 8.049  1.00 38.86 ? ? ? ? ? ? 15  VAL A CG2  1 
ATOM   267 H  H    . VAL A 1 15 ? 11.174 36.953 9.850  1.00 46.38 ? ? ? ? ? ? 15  VAL A H    1 
ATOM   268 H  HA   . VAL A 1 15 ? 11.193 37.028 7.135  1.00 48.30 ? ? ? ? ? ? 15  VAL A HA   1 
ATOM   269 H  HB   . VAL A 1 15 ? 11.476 39.309 8.809  1.00 49.27 ? ? ? ? ? ? 15  VAL A HB   1 
ATOM   270 H  HG11 . VAL A 1 15 ? 11.416 40.575 6.860  1.00 51.83 ? ? ? ? ? ? 15  VAL A HG11 1 
ATOM   271 H  HG12 . VAL A 1 15 ? 12.644 39.567 6.824  1.00 51.83 ? ? ? ? ? ? 15  VAL A HG12 1 
ATOM   272 H  HG13 . VAL A 1 15 ? 11.326 39.243 5.998  1.00 51.83 ? ? ? ? ? ? 15  VAL A HG13 1 
ATOM   273 H  HG21 . VAL A 1 15 ? 9.390  40.016 8.069  1.00 46.63 ? ? ? ? ? ? 15  VAL A HG21 1 
ATOM   274 H  HG22 . VAL A 1 15 ? 9.220  38.661 7.257  1.00 46.63 ? ? ? ? ? ? 15  VAL A HG22 1 
ATOM   275 H  HG23 . VAL A 1 15 ? 9.260  38.636 8.845  1.00 46.63 ? ? ? ? ? ? 15  VAL A HG23 1 
ATOM   276 N  N    . LYS A 1 16 ? 13.613 36.425 7.209  1.00 50.77 ? ? ? ? ? ? 16  LYS A N    1 
ATOM   277 C  CA   . LYS A 1 16 ? 15.058 36.187 7.162  1.00 55.58 ? ? ? ? ? ? 16  LYS A CA   1 
ATOM   278 C  C    . LYS A 1 16 ? 15.674 36.946 6.006  1.00 58.06 ? ? ? ? ? ? 16  LYS A C    1 
ATOM   279 O  O    . LYS A 1 16 ? 15.532 36.569 4.841  1.00 55.71 ? ? ? ? ? ? 16  LYS A O    1 
ATOM   280 C  CB   . LYS A 1 16 ? 15.396 34.700 7.025  1.00 54.81 ? ? ? ? ? ? 16  LYS A CB   1 
ATOM   281 C  CG   . LYS A 1 16 ? 16.880 34.465 6.763  1.00 59.00 ? ? ? ? ? ? 16  LYS A CG   1 
ATOM   282 C  CD   . LYS A 1 16 ? 17.394 33.156 7.357  1.00 61.99 ? ? ? ? ? ? 16  LYS A CD   1 
ATOM   283 C  CE   . LYS A 1 16 ? 17.541 32.065 6.300  1.00 61.76 ? ? ? ? ? ? 16  LYS A CE   1 
ATOM   284 N  NZ   . LYS A 1 16 ? 18.529 31.030 6.725  1.00 62.77 ? ? ? ? ? ? 16  LYS A NZ   1 
ATOM   285 H  H    . LYS A 1 16 ? 13.167 35.985 6.620  1.00 60.93 ? ? ? ? ? ? 16  LYS A H    1 
ATOM   286 H  HA   . LYS A 1 16 ? 15.459 36.512 7.983  1.00 66.70 ? ? ? ? ? ? 16  LYS A HA   1 
ATOM   287 H  HB2  . LYS A 1 16 ? 15.160 34.244 7.848  1.00 65.77 ? ? ? ? ? ? 16  LYS A HB2  1 
ATOM   288 H  HB3  . LYS A 1 16 ? 14.896 34.327 6.282  1.00 65.77 ? ? ? ? ? ? 16  LYS A HB3  1 
ATOM   289 H  HG2  . LYS A 1 16 ? 17.029 34.437 5.805  1.00 70.80 ? ? ? ? ? ? 16  LYS A HG2  1 
ATOM   290 H  HG3  . LYS A 1 16 ? 17.388 35.191 7.157  1.00 70.80 ? ? ? ? ? ? 16  LYS A HG3  1 
ATOM   291 H  HD2  . LYS A 1 16 ? 18.265 33.308 7.757  1.00 74.39 ? ? ? ? ? ? 16  LYS A HD2  1 
ATOM   292 H  HD3  . LYS A 1 16 ? 16.768 32.843 8.029  1.00 74.39 ? ? ? ? ? ? 16  LYS A HD3  1 
ATOM   293 H  HE2  . LYS A 1 16 ? 16.684 31.631 6.166  1.00 74.11 ? ? ? ? ? ? 16  LYS A HE2  1 
ATOM   294 H  HE3  . LYS A 1 16 ? 17.851 32.461 5.471  1.00 74.11 ? ? ? ? ? ? 16  LYS A HE3  1 
ATOM   295 H  HZ1  . LYS A 1 16 ? 19.326 31.405 6.852  1.00 75.32 ? ? ? ? ? ? 16  LYS A HZ1  1 
ATOM   296 H  HZ2  . LYS A 1 16 ? 18.601 30.403 6.098  1.00 75.32 ? ? ? ? ? ? 16  LYS A HZ2  1 
ATOM   297 H  HZ3  . LYS A 1 16 ? 18.264 30.650 7.485  1.00 75.32 ? ? ? ? ? ? 16  LYS A HZ3  1 
HETATM 298 CL CL   . CL  B 2 .  ? 4.975  20.866 20.949 1.00 57.46 ? ? ? ? ? ? 101 CL  A CL   1 
HETATM 299 S  S    . SO4 C 3 .  ? 1.930  25.919 20.955 0.50 48.84 ? ? ? ? ? ? 102 SO4 A S    1 
HETATM 300 O  O1   . SO4 C 3 .  ? 3.328  26.207 20.635 0.50 39.14 ? ? ? ? ? ? 102 SO4 A O1   1 
HETATM 301 O  O2   . SO4 C 3 .  ? 1.365  25.000 19.974 0.50 36.09 ? ? ? ? ? ? 102 SO4 A O2   1 
HETATM 302 O  O3   . SO4 C 3 .  ? 1.859  25.300 22.274 0.50 41.15 ? ? ? ? ? ? 102 SO4 A O3   1 
HETATM 303 O  O4   . SO4 C 3 .  ? 1.159  27.160 20.949 0.50 37.06 ? ? ? ? ? ? 102 SO4 A O4   1 
HETATM 304 NA NA   . NA  D 4 .  ? -0.025 29.438 20.949 0.04 35.84 ? ? ? ? ? ? 103 NA  A NA   1 
# 
loop_
_atom_site_anisotrop.id 
_atom_site_anisotrop.type_symbol 
_atom_site_anisotrop.pdbx_label_atom_id 
_atom_site_anisotrop.pdbx_label_alt_id 
_atom_site_anisotrop.pdbx_label_comp_id 
_atom_site_anisotrop.pdbx_label_asym_id 
_atom_site_anisotrop.pdbx_label_seq_id 
_atom_site_anisotrop.pdbx_PDB_ins_code 
_atom_site_anisotrop.U[1][1] 
_atom_site_anisotrop.U[2][2] 
_atom_site_anisotrop.U[3][3] 
_atom_site_anisotrop.U[1][2] 
_atom_site_anisotrop.U[1][3] 
_atom_site_anisotrop.U[2][3] 
_atom_site_anisotrop.U[1][1]_esd 
_atom_site_anisotrop.U[2][2]_esd 
_atom_site_anisotrop.U[3][3]_esd 
_atom_site_anisotrop.U[1][2]_esd 
_atom_site_anisotrop.U[1][3]_esd 
_atom_site_anisotrop.U[2][3]_esd 
_atom_site_anisotrop.pdbx_auth_seq_id 
_atom_site_anisotrop.pdbx_auth_comp_id 
_atom_site_anisotrop.pdbx_auth_asym_id 
_atom_site_anisotrop.pdbx_auth_atom_id 
1   N N   . ORN A 1  ? 0.5326 0.7964 1.0908 -0.2258 0.1542  -0.0256 ? ? ? ? ? ? 1  ORN A N   
2   C CA  . ORN A 1  ? 0.4496 0.7660 1.0256 -0.2008 0.1238  -0.0346 ? ? ? ? ? ? 1  ORN A CA  
3   C CB  . ORN A 1  ? 0.4308 0.7694 1.0300 -0.2038 0.0825  -0.0583 ? ? ? ? ? ? 1  ORN A CB  
4   C CG  . ORN A 1  ? 0.4803 0.8671 1.1407 -0.2223 0.0743  -0.0837 ? ? ? ? ? ? 1  ORN A CG  
5   C CD  . ORN A 1  ? 0.4354 0.8880 1.1335 -0.2019 0.0447  -0.0978 ? ? ? ? ? ? 1  ORN A CD  
6   N NE  . ORN A 1  ? 0.4138 0.8672 1.0854 -0.1784 0.0057  -0.0978 ? ? ? ? ? ? 1  ORN A NE  
7   C C   . ORN A 1  ? 0.4222 0.7130 0.9465 -0.1718 0.1246  -0.0152 ? ? ? ? ? ? 1  ORN A C   
8   O O   . ORN A 1  ? 0.4807 0.7151 0.9553 -0.1701 0.1445  0.0027  ? ? ? ? ? ? 1  ORN A O   
20  N N   . TYR A 2  ? 0.3812 0.7134 0.9166 -0.1455 0.1011  -0.0197 ? ? ? ? ? ? 2  TYR A N   
21  C CA  . TYR A 2  ? 0.3362 0.6506 0.8284 -0.1151 0.1001  -0.0055 ? ? ? ? ? ? 2  TYR A CA  
22  C C   . TYR A 2  ? 0.3225 0.6112 0.7920 -0.1065 0.0732  -0.0080 ? ? ? ? ? ? 2  TYR A C   
23  O O   . TYR A 2  ? 0.3233 0.6343 0.8152 -0.1095 0.0386  -0.0237 ? ? ? ? ? ? 2  TYR A O   
24  C CB  . TYR A 2  ? 0.3202 0.6838 0.8289 -0.0897 0.0894  -0.0087 ? ? ? ? ? ? 2  TYR A CB  
25  C CG  . TYR A 2  ? 0.3290 0.7184 0.8513 -0.0947 0.1162  -0.0056 ? ? ? ? ? ? 2  TYR A CG  
26  C CD1 . TYR A 2  ? 0.3707 0.7271 0.8587 -0.1032 0.1514  0.0099  ? ? ? ? ? ? 2  TYR A CD1 
27  C CD2 . TYR A 2  ? 0.3242 0.7688 0.8905 -0.0901 0.1052  -0.0173 ? ? ? ? ? ? 2  TYR A CD2 
28  C CE1 . TYR A 2  ? 0.4070 0.7889 0.9047 -0.1091 0.1748  0.0131  ? ? ? ? ? ? 2  TYR A CE1 
29  C CE2 . TYR A 2  ? 0.3736 0.8442 0.9547 -0.0965 0.1300  -0.0153 ? ? ? ? ? ? 2  TYR A CE2 
30  C CZ  . TYR A 2  ? 0.4040 0.8451 0.9506 -0.1070 0.1650  -0.0002 ? ? ? ? ? ? 2  TYR A CZ  
31  O OH  . TYR A 2  ? 0.4497 0.9185 1.0086 -0.1143 0.1893  0.0026  ? ? ? ? ? ? 2  TYR A OH  
41  N N   A LEU A 3  ? 0.2838 0.5265 0.7035 -0.0935 0.0877  0.0073  ? ? ? ? ? ? 3  LEU A N   
42  N N   B LEU A 3  ? 0.2833 0.5243 0.7028 -0.0948 0.0876  0.0070  ? ? ? ? ? ? 3  LEU A N   
43  C CA  A LEU A 3  ? 0.2884 0.4940 0.6558 -0.0800 0.0613  0.0057  ? ? ? ? ? ? 3  LEU A CA  
44  C CA  B LEU A 3  ? 0.2875 0.4942 0.6563 -0.0808 0.0595  0.0048  ? ? ? ? ? ? 3  LEU A CA  
45  C C   A LEU A 3  ? 0.2612 0.4883 0.6191 -0.0467 0.0442  0.0077  ? ? ? ? ? ? 3  LEU A C   
46  C C   B LEU A 3  ? 0.2601 0.4892 0.6207 -0.0474 0.0439  0.0073  ? ? ? ? ? ? 3  LEU A C   
47  O O   A LEU A 3  ? 0.2723 0.5103 0.6285 -0.0272 0.0657  0.0166  ? ? ? ? ? ? 3  LEU A O   
48  O O   B LEU A 3  ? 0.2598 0.5022 0.6221 -0.0288 0.0659  0.0161  ? ? ? ? ? ? 3  LEU A O   
49  C CB  A LEU A 3  ? 0.3228 0.4613 0.6237 -0.0774 0.0818  0.0173  ? ? ? ? ? ? 3  LEU A CB  
50  C CB  B LEU A 3  ? 0.3243 0.4622 0.6245 -0.0784 0.0767  0.0152  ? ? ? ? ? ? 3  LEU A CB  
51  C CG  A LEU A 3  ? 0.3586 0.4679 0.6670 -0.1041 0.1118  0.0241  ? ? ? ? ? ? 3  LEU A CG  
52  C CG  B LEU A 3  ? 0.3210 0.4245 0.5604 -0.0597 0.0532  0.0108  ? ? ? ? ? ? 3  LEU A CG  
53  C CD1 A LEU A 3  ? 0.3825 0.4297 0.6233 -0.0894 0.1327  0.0395  ? ? ? ? ? ? 3  LEU A CD1 
54  C CD1 B LEU A 3  ? 0.3241 0.4317 0.5672 -0.0747 0.0172  -0.0056 ? ? ? ? ? ? 3  LEU A CD1 
55  C CD2 A LEU A 3  ? 0.3659 0.4674 0.6989 -0.1358 0.0946  0.0064  ? ? ? ? ? ? 3  LEU A CD2 
56  C CD2 B LEU A 3  ? 0.3295 0.3721 0.5085 -0.0543 0.0706  0.0162  ? ? ? ? ? ? 3  LEU A CD2 
79  N N   . LEU A 4  ? 0.1828 0.4150 0.5335 -0.0399 0.0069  -0.0008 ? ? ? ? ? ? 4  LEU A N   
80  C CA  . LEU A 4  ? 0.1529 0.3966 0.4941 -0.0092 -0.0087 0.0028  ? ? ? ? ? ? 4  LEU A CA  
81  C C   . LEU A 4  ? 0.1752 0.3792 0.4574 -0.0017 -0.0359 0.0020  ? ? ? ? ? ? 4  LEU A C   
82  O O   . LEU A 4  ? 0.1823 0.3706 0.4469 -0.0201 -0.0547 -0.0059 ? ? ? ? ? ? 4  LEU A O   
83  C CB  . LEU A 4  ? 0.1425 0.4480 0.5490 -0.0018 -0.0277 -0.0042 ? ? ? ? ? ? 4  LEU A CB  
84  C CG  . LEU A 4  ? 0.1815 0.5230 0.6254 -0.0131 -0.0047 -0.0086 ? ? ? ? ? ? 4  LEU A CG  
85  C CD1 . LEU A 4  ? 0.1990 0.5648 0.6863 -0.0421 -0.0159 -0.0225 ? ? ? ? ? ? 4  LEU A CD1 
86  C CD2 . LEU A 4  ? 0.1910 0.5627 0.6404 0.0094  -0.0100 -0.0093 ? ? ? ? ? ? 4  LEU A CD2 
98  N N   . PHI A 5  ? 0.1665 0.3562 0.4204 0.0243  -0.0353 0.0083  ? ? ? ? ? ? 5  PHI A N   
99  C CA  . PHI A 5  ? 0.2162 0.3733 0.4196 0.0340  -0.0592 0.0093  ? ? ? ? ? ? 5  PHI A CA  
100 C CB  . PHI A 5  ? 0.1987 0.3085 0.3431 0.0464  -0.0388 0.0101  ? ? ? ? ? ? 5  PHI A CB  
101 C CG  . PHI A 5  ? 0.2455 0.3158 0.3472 0.0292  -0.0233 0.0029  ? ? ? ? ? ? 5  PHI A CG  
102 C CD1 . PHI A 5  ? 0.1984 0.2300 0.2495 0.0407  -0.0058 -0.0028 ? ? ? ? ? ? 5  PHI A CD1 
103 C CD2 . PHI A 5  ? 0.2687 0.3403 0.3836 0.0041  -0.0256 -0.0012 ? ? ? ? ? ? 5  PHI A CD2 
104 C CE1 . PHI A 5  ? 0.2658 0.2633 0.2815 0.0296  0.0052  -0.0116 ? ? ? ? ? ? 5  PHI A CE1 
105 C CE2 . PHI A 5  ? 0.2871 0.3192 0.3661 -0.0083 -0.0128 -0.0079 ? ? ? ? ? ? 5  PHI A CE2 
106 C CZ  . PHI A 5  ? 0.2892 0.2831 0.3161 0.0061  0.0016  -0.0130 ? ? ? ? ? ? 5  PHI A CZ  
107 I I   . PHI A 5  ? 0.2262 0.1604 0.2024 -0.0066 0.0167  -0.0277 ? ? ? ? ? ? 5  PHI A I   
108 C C   . PHI A 5  ? 0.1815 0.3700 0.4186 0.0557  -0.0800 0.0142  ? ? ? ? ? ? 5  PHI A C   
109 O O   . PHI A 5  ? 0.1573 0.3756 0.4282 0.0685  -0.0623 0.0147  ? ? ? ? ? ? 5  PHI A O   
118 N N   . TYR A 6  ? 0.2005 0.3762 0.4112 0.0591  -0.1132 0.0170  ? ? ? ? ? ? 6  TYR A N   
119 C CA  . TYR A 6  ? 0.2243 0.4122 0.4417 0.0793  -0.1273 0.0248  ? ? ? ? ? ? 6  TYR A CA  
120 C C   . TYR A 6  ? 0.2435 0.3842 0.3952 0.0849  -0.1462 0.0343  ? ? ? ? ? ? 6  TYR A C   
121 O O   . TYR A 6  ? 0.2542 0.3631 0.3595 0.0713  -0.1559 0.0310  ? ? ? ? ? ? 6  TYR A O   
122 C CB  . TYR A 6  ? 0.2229 0.4613 0.4888 0.0739  -0.1464 0.0183  ? ? ? ? ? ? 6  TYR A CB  
123 C CG  . TYR A 6  ? 0.2532 0.4933 0.5041 0.0576  -0.1784 0.0115  ? ? ? ? ? ? 6  TYR A CG  
124 C CD1 . TYR A 6  ? 0.2454 0.4945 0.5130 0.0303  -0.1776 -0.0026 ? ? ? ? ? ? 6  TYR A CD1 
125 C CD2 . TYR A 6  ? 0.3112 0.5427 0.5278 0.0678  -0.2060 0.0186  ? ? ? ? ? ? 6  TYR A CD2 
126 C CE1 . TYR A 6  ? 0.2878 0.5387 0.5356 0.0127  -0.2026 -0.0133 ? ? ? ? ? ? 6  TYR A CE1 
127 C CE2 . TYR A 6  ? 0.3446 0.5809 0.5393 0.0529  -0.2316 0.0104  ? ? ? ? ? ? 6  TYR A CE2 
128 C CZ  . TYR A 6  ? 0.3585 0.6058 0.5683 0.0251  -0.2293 -0.0073 ? ? ? ? ? ? 6  TYR A CZ  
129 O OH  . TYR A 6  ? 0.3873 0.6417 0.5747 0.0090  -0.2502 -0.0190 ? ? ? ? ? ? 6  TYR A OH  
139 N N   . VAL A 7  ? 0.2648 0.3985 0.4085 0.1023  -0.1484 0.0461  ? ? ? ? ? ? 7  VAL A N   
140 C CA  . VAL A 7  ? 0.3099 0.3972 0.3923 0.1060  -0.1603 0.0580  ? ? ? ? ? ? 7  VAL A CA  
141 C C   . VAL A 7  ? 0.3823 0.4857 0.4572 0.1067  -0.1941 0.0627  ? ? ? ? ? ? 7  VAL A C   
142 O O   . VAL A 7  ? 0.3846 0.5251 0.5027 0.1193  -0.2049 0.0648  ? ? ? ? ? ? 7  VAL A O   
143 C CB  . VAL A 7  ? 0.3136 0.3776 0.3929 0.1227  -0.1411 0.0696  ? ? ? ? ? ? 7  VAL A CB  
144 C CG1 . VAL A 7  ? 0.3747 0.3854 0.3890 0.1220  -0.1482 0.0813  ? ? ? ? ? ? 7  VAL A CG1 
145 C CG2 . VAL A 7  ? 0.2687 0.3278 0.3641 0.1213  -0.1052 0.0615  ? ? ? ? ? ? 7  VAL A CG2 
155 N N   . GLU A 8  ? 0.5556 0.6336 0.5741 0.0931  -0.2089 0.0624  ? ? ? ? ? ? 8  GLU A N   
156 C CA  . GLU A 8  ? 0.6303 0.7223 0.6313 0.0954  -0.2388 0.0674  ? ? ? ? ? ? 8  GLU A CA  
157 C C   . GLU A 8  ? 0.6757 0.7157 0.6030 0.0975  -0.2382 0.0832  ? ? ? ? ? ? 8  GLU A C   
158 O O   . GLU A 8  ? 0.6842 0.6936 0.5596 0.0792  -0.2297 0.0771  ? ? ? ? ? ? 8  GLU A O   
159 C CB  . GLU A 8  ? 0.6351 0.7587 0.6426 0.0736  -0.2554 0.0484  ? ? ? ? ? ? 8  GLU A CB  
160 C CG  . GLU A 8  ? 0.6921 0.8563 0.7100 0.0789  -0.2880 0.0473  ? ? ? ? ? ? 8  GLU A CG  
161 C CD  . GLU A 8  ? 0.6817 0.9099 0.7813 0.0778  -0.2977 0.0316  ? ? ? ? ? ? 8  GLU A CD  
162 O OE1 . GLU A 8  ? 0.6623 0.9136 0.8017 0.0982  -0.3031 0.0386  ? ? ? ? ? ? 8  GLU A OE1 
163 O OE2 . GLU A 8  ? 0.6511 0.9059 0.7768 0.0547  -0.2976 0.0106  ? ? ? ? ? ? 8  GLU A OE2 
170 N N   . ORN A 9  ? 0.7882 0.6253 0.4990 0.0814  -0.1743 0.1164  ? ? ? ? ? ? 9  ORN A N   
171 C CA  . ORN A 9  ? 0.6894 0.5756 0.4542 0.0808  -0.1840 0.1014  ? ? ? ? ? ? 9  ORN A CA  
172 C CB  . ORN A 9  ? 0.6251 0.5388 0.4577 0.1033  -0.1856 0.1084  ? ? ? ? ? ? 9  ORN A CB  
173 C CG  . ORN A 9  ? 0.6873 0.6195 0.5364 0.1241  -0.2109 0.1276  ? ? ? ? ? ? 9  ORN A CG  
174 C CD  . ORN A 9  ? 0.7145 0.6948 0.5755 0.1223  -0.2433 0.1215  ? ? ? ? ? ? 9  ORN A CD  
175 N NE  . ORN A 9  ? 0.6714 0.7014 0.5974 0.1195  -0.2448 0.1032  ? ? ? ? ? ? 9  ORN A NE  
176 C C   . ORN A 9  ? 0.6385 0.5159 0.3998 0.0622  -0.1610 0.0787  ? ? ? ? ? ? 9  ORN A C   
177 O O   . ORN A 9  ? 0.6636 0.5021 0.3938 0.0540  -0.1351 0.0716  ? ? ? ? ? ? 9  ORN A O   
189 N N   . LYS A 10 ? 0.5072 0.4238 0.3049 0.0553  -0.1707 0.0649  ? ? ? ? ? ? 10 LYS A N   
190 C CA  . LYS A 10 ? 0.4600 0.3707 0.2582 0.0396  -0.1513 0.0448  ? ? ? ? ? ? 10 LYS A CA  
191 C C   . LYS A 10 ? 0.4050 0.3514 0.2654 0.0494  -0.1543 0.0418  ? ? ? ? ? ? 10 LYS A C   
192 O O   . LYS A 10 ? 0.4459 0.4309 0.3536 0.0619  -0.1725 0.0497  ? ? ? ? ? ? 10 LYS A O   
193 C CB  . LYS A 10 ? 0.5378 0.4564 0.3143 0.0154  -0.1557 0.0286  ? ? ? ? ? ? 10 LYS A CB  
194 C CG  . LYS A 10 ? 0.5408 0.5068 0.3487 0.0127  -0.1855 0.0257  ? ? ? ? ? ? 10 LYS A CG  
195 C CD  . LYS A 10 ? 0.5374 0.5140 0.3362 -0.0113 -0.1829 0.0036  ? ? ? ? ? ? 10 LYS A CD  
196 C CE  . LYS A 10 ? 0.5144 0.5417 0.3487 -0.0159 -0.2110 -0.0050 ? ? ? ? ? ? 10 LYS A CE  
197 N NZ  . LYS A 10 ? 0.6019 0.6473 0.4161 -0.0046 -0.2362 0.0059  ? ? ? ? ? ? 10 LYS A NZ  
211 N N   . VAL A 11 ? 0.3549 0.2917 0.2181 0.0450  -0.1340 0.0289  ? ? ? ? ? ? 11 VAL A N   
212 C CA  . VAL A 11 ? 0.3410 0.3179 0.2683 0.0483  -0.1280 0.0235  ? ? ? ? ? ? 11 VAL A CA  
213 C C   . VAL A 11 ? 0.3338 0.3322 0.2725 0.0237  -0.1408 0.0110  ? ? ? ? ? ? 11 VAL A C   
214 O O   . VAL A 11 ? 0.3470 0.3196 0.2450 0.0041  -0.1347 -0.0025 ? ? ? ? ? ? 11 VAL A O   
215 C CB  . VAL A 11 ? 0.2968 0.2615 0.2294 0.0538  -0.0892 0.0142  ? ? ? ? ? ? 11 VAL A CB  
216 C CG1 . VAL A 11 ? 0.2761 0.2794 0.2663 0.0513  -0.0755 0.0094  ? ? ? ? ? ? 11 VAL A CG1 
217 C CG2 . VAL A 11 ? 0.2597 0.2135 0.1976 0.0784  -0.0770 0.0223  ? ? ? ? ? ? 11 VAL A CG2 
227 N N   . ALA A 12 ? 0.3158 0.3631 0.3149 0.0243  -0.1579 0.0121  ? ? ? ? ? ? 12 ALA A N   
228 C CA  . ALA A 12 ? 0.3227 0.3963 0.3458 0.0003  -0.1702 -0.0025 ? ? ? ? ? ? 12 ALA A CA  
229 C C   . ALA A 12 ? 0.2750 0.3755 0.3598 -0.0075 -0.1448 -0.0082 ? ? ? ? ? ? 12 ALA A C   
230 O O   . ALA A 12 ? 0.2324 0.3537 0.3570 0.0093  -0.1303 0.0001  ? ? ? ? ? ? 12 ALA A O   
231 C CB  . ALA A 12 ? 0.3270 0.4392 0.3711 0.0042  -0.2082 -0.0018 ? ? ? ? ? ? 12 ALA A CB  
237 N N   . MAA A 13 ? 0.2939 0.3932 0.3868 -0.0335 -0.1383 -0.0225 ? ? ? ? ? ? 13 MAA A N   
238 C CM  . MAA A 13 ? 0.3211 0.4024 0.3744 -0.0545 -0.1562 -0.0375 ? ? ? ? ? ? 13 MAA A CM  
239 C CA  . MAA A 13 ? 0.2467 0.3672 0.3962 -0.0442 -0.1130 -0.0251 ? ? ? ? ? ? 13 MAA A CA  
240 C CB  . MAA A 13 ? 0.2769 0.3545 0.3974 -0.0617 -0.0885 -0.0323 ? ? ? ? ? ? 13 MAA A CB  
241 C C   . MAA A 13 ? 0.2713 0.4448 0.4865 -0.0595 -0.1306 -0.0364 ? ? ? ? ? ? 13 MAA A C   
242 O O   . MAA A 13 ? 0.2869 0.4742 0.4980 -0.0700 -0.1611 -0.0492 ? ? ? ? ? ? 13 MAA A O   
250 N N   . ALA A 14 ? 0.2337 0.4406 0.5106 -0.0612 -0.1103 -0.0345 ? ? ? ? ? ? 14 ALA A N   
251 C CA  . ALA A 14 ? 0.2402 0.4989 0.5882 -0.0806 -0.1191 -0.0507 ? ? ? ? ? ? 14 ALA A CA  
252 C C   . ALA A 14 ? 0.2560 0.5216 0.6487 -0.0961 -0.0782 -0.0486 ? ? ? ? ? ? 14 ALA A C   
253 O O   . ALA A 14 ? 0.2888 0.5343 0.6649 -0.0834 -0.0486 -0.0321 ? ? ? ? ? ? 14 ALA A O   
254 C CB  . ALA A 14 ? 0.2369 0.5513 0.6265 -0.0609 -0.1497 -0.0533 ? ? ? ? ? ? 14 ALA A CB  
260 N N   . VAL A 15 ? 0.2435 0.5358 0.6893 -0.1249 -0.0756 -0.0665 ? ? ? ? ? ? 15 VAL A N   
261 C CA  . VAL A 15 ? 0.2502 0.5476 0.7316 -0.1414 -0.0358 -0.0628 ? ? ? ? ? ? 15 VAL A CA  
262 C C   . VAL A 15 ? 0.2738 0.6295 0.8089 -0.1445 -0.0446 -0.0757 ? ? ? ? ? ? 15 VAL A C   
263 O O   . VAL A 15 ? 0.3080 0.6782 0.8595 -0.1611 -0.0608 -0.0939 ? ? ? ? ? ? 15 VAL A O   
264 C CB  . VAL A 15 ? 0.2826 0.5317 0.7460 -0.1704 -0.0146 -0.0661 ? ? ? ? ? ? 15 VAL A CB  
265 C CG1 . VAL A 15 ? 0.3034 0.5472 0.7903 -0.1846 0.0271  -0.0564 ? ? ? ? ? ? 15 VAL A CG1 
266 C CG2 . VAL A 15 ? 0.2961 0.4828 0.6975 -0.1647 -0.0094 -0.0564 ? ? ? ? ? ? 15 VAL A CG2 
276 N N   . LYS A 16 ? 0.3264 0.7156 0.8871 -0.1276 -0.0347 -0.0686 ? ? ? ? ? ? 16 LYS A N   
277 C CA  . LYS A 16 ? 0.3518 0.7957 0.9643 -0.1284 -0.0414 -0.0819 ? ? ? ? ? ? 16 LYS A CA  
278 C C   . LYS A 16 ? 0.3720 0.8203 1.0137 -0.1493 0.0003  -0.0807 ? ? ? ? ? ? 16 LYS A C   
279 O O   . LYS A 16 ? 0.3459 0.7913 0.9796 -0.1397 0.0272  -0.0653 ? ? ? ? ? ? 16 LYS A O   
280 C CB  . LYS A 16 ? 0.3304 0.8052 0.9470 -0.0947 -0.0597 -0.0762 ? ? ? ? ? ? 16 LYS A CB  
281 C CG  . LYS A 16 ? 0.3472 0.8752 1.0192 -0.0956 -0.0609 -0.0902 ? ? ? ? ? ? 16 LYS A CG  
282 C CD  . LYS A 16 ? 0.3744 0.9305 1.0506 -0.0648 -0.0970 -0.0920 ? ? ? ? ? ? 16 LYS A CD  
283 C CE  . LYS A 16 ? 0.3678 0.9332 1.0455 -0.0422 -0.0821 -0.0797 ? ? ? ? ? ? 16 LYS A CE  
284 N NZ  . LYS A 16 ? 0.3602 0.9609 1.0638 -0.0205 -0.1105 -0.0876 ? ? ? ? ? ? 16 LYS A NZ  
# 
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  TYR 2  2  2  TYR TYR A . n 
A 1 3  LEU 3  3  3  LEU LEU A . n 
A 1 4  LEU 4  4  4  LEU LEU A . n 
A 1 5  PHI 5  5  5  PHI PHI A . n 
A 1 6  TYR 6  6  6  TYR TYR A . n 
A 1 7  VAL 7  7  7  VAL VAL A . n 
A 1 8  GLU 8  8  8  GLU GLU A . n 
A 1 9  ORN 9  9  9  ORN ORN A . n 
A 1 10 LYS 10 10 10 LYS LYS A . n 
A 1 11 VAL 11 11 11 VAL VAL A . n 
A 1 12 ALA 12 12 12 ALA ALA A . n 
A 1 13 MAA 13 13 13 MAA MAA A . n 
A 1 14 ALA 14 14 14 ALA ALA A . n 
A 1 15 VAL 15 15 15 VAL VAL A . n 
A 1 16 LYS 16 16 16 LYS LYS A . n 
# 
loop_
_pdbx_nonpoly_scheme.asym_id 
_pdbx_nonpoly_scheme.entity_id 
_pdbx_nonpoly_scheme.mon_id 
_pdbx_nonpoly_scheme.ndb_seq_num 
_pdbx_nonpoly_scheme.pdb_seq_num 
_pdbx_nonpoly_scheme.auth_seq_num 
_pdbx_nonpoly_scheme.pdb_mon_id 
_pdbx_nonpoly_scheme.auth_mon_id 
_pdbx_nonpoly_scheme.pdb_strand_id 
_pdbx_nonpoly_scheme.pdb_ins_code 
B 2 CL  1 101 1 CL  CL  A . 
C 3 SO4 1 102 1 SO4 SO4 A . 
D 4 NA  1 103 1 NA  NA  A . 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_and_software_defined_assembly 
_pdbx_struct_assembly.method_details       PISA 
_pdbx_struct_assembly.oligomeric_details   hexameric 
_pdbx_struct_assembly.oligomeric_count     6 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1,2,3,4,5,6 
_pdbx_struct_assembly_gen.asym_id_list      A,B,C,D 
# 
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)' 5040 ? 
1 MORE         -213 ? 
1 'SSA (A^2)'  7960 ? 
# 
loop_
_pdbx_struct_oper_list.id 
_pdbx_struct_oper_list.type 
_pdbx_struct_oper_list.name 
_pdbx_struct_oper_list.symmetry_operation 
_pdbx_struct_oper_list.matrix[1][1] 
_pdbx_struct_oper_list.matrix[1][2] 
_pdbx_struct_oper_list.matrix[1][3] 
_pdbx_struct_oper_list.vector[1] 
_pdbx_struct_oper_list.matrix[2][1] 
_pdbx_struct_oper_list.matrix[2][2] 
_pdbx_struct_oper_list.matrix[2][3] 
_pdbx_struct_oper_list.vector[2] 
_pdbx_struct_oper_list.matrix[3][1] 
_pdbx_struct_oper_list.matrix[3][2] 
_pdbx_struct_oper_list.matrix[3][3] 
_pdbx_struct_oper_list.vector[3] 
1 'identity operation'         1_555  ? 1.0000000000  0.0000000000  0.0000000000 0.0000000000   0.0000000000  1.0000000000  
0.0000000000 0.0000000000  0.0000000000 0.0000000000 1.0000000000  0.0000000000  
2 'crystal symmetry operation' 2_665  ? -0.5000000000 -0.8660254038 0.0000000000 25.5325000000  0.8660254038  -0.5000000000 
0.0000000000 44.2235872443 0.0000000000 0.0000000000 1.0000000000  0.0000000000  
3 'crystal symmetry operation' 3_565  ? -0.5000000000 0.8660254038  0.0000000000 -25.5325000000 -0.8660254038 -0.5000000000 
0.0000000000 44.2235872443 0.0000000000 0.0000000000 1.0000000000  0.0000000000  
4 'crystal symmetry operation' 10_456 ? -0.5000000000 0.8660254038  0.0000000000 -25.5325000000 0.8660254038  0.5000000000  
0.0000000000 14.7411957481 0.0000000000 0.0000000000 -1.0000000000 41.8973333333 
5 'crystal symmetry operation' 11_566 ? 1.0000000000  0.0000000000  0.0000000000 0.0000000000   0.0000000000  -1.0000000000 
0.0000000000 58.9647829923 0.0000000000 0.0000000000 -1.0000000000 41.8973333333 
6 'crystal symmetry operation' 12_556 ? -0.5000000000 -0.8660254038 0.0000000000 25.5325000000  -0.8660254038 0.5000000000  
0.0000000000 14.7411957481 0.0000000000 0.0000000000 -1.0000000000 41.8973333333 
# 
loop_
_pdbx_struct_special_symmetry.id 
_pdbx_struct_special_symmetry.PDB_model_num 
_pdbx_struct_special_symmetry.auth_asym_id 
_pdbx_struct_special_symmetry.auth_comp_id 
_pdbx_struct_special_symmetry.auth_seq_id 
_pdbx_struct_special_symmetry.PDB_ins_code 
_pdbx_struct_special_symmetry.label_asym_id 
_pdbx_struct_special_symmetry.label_comp_id 
_pdbx_struct_special_symmetry.label_seq_id 
1 1 A CL  101 ? B CL  . 
2 1 A SO4 102 ? C SO4 . 
3 1 A NA  103 ? D NA  . 
# 
_pdbx_struct_conn_angle.id                    1 
_pdbx_struct_conn_angle.ptnr1_label_atom_id   O4 
_pdbx_struct_conn_angle.ptnr1_label_alt_id    ? 
_pdbx_struct_conn_angle.ptnr1_label_asym_id   C 
_pdbx_struct_conn_angle.ptnr1_label_comp_id   SO4 
_pdbx_struct_conn_angle.ptnr1_label_seq_id    . 
_pdbx_struct_conn_angle.ptnr1_auth_atom_id    ? 
_pdbx_struct_conn_angle.ptnr1_auth_asym_id    A 
_pdbx_struct_conn_angle.ptnr1_auth_comp_id    SO4 
_pdbx_struct_conn_angle.ptnr1_auth_seq_id     102 
_pdbx_struct_conn_angle.ptnr1_PDB_ins_code    ? 
_pdbx_struct_conn_angle.ptnr1_symmetry        1_555 
_pdbx_struct_conn_angle.ptnr2_label_atom_id   NA 
_pdbx_struct_conn_angle.ptnr2_label_alt_id    ? 
_pdbx_struct_conn_angle.ptnr2_label_asym_id   D 
_pdbx_struct_conn_angle.ptnr2_label_comp_id   NA 
_pdbx_struct_conn_angle.ptnr2_label_seq_id    . 
_pdbx_struct_conn_angle.ptnr2_auth_atom_id    ? 
_pdbx_struct_conn_angle.ptnr2_auth_asym_id    A 
_pdbx_struct_conn_angle.ptnr2_auth_comp_id    NA 
_pdbx_struct_conn_angle.ptnr2_auth_seq_id     103 
_pdbx_struct_conn_angle.ptnr2_PDB_ins_code    ? 
_pdbx_struct_conn_angle.ptnr2_symmetry        1_555 
_pdbx_struct_conn_angle.ptnr3_label_atom_id   O4 
_pdbx_struct_conn_angle.ptnr3_label_alt_id    ? 
_pdbx_struct_conn_angle.ptnr3_label_asym_id   C 
_pdbx_struct_conn_angle.ptnr3_label_comp_id   SO4 
_pdbx_struct_conn_angle.ptnr3_label_seq_id    . 
_pdbx_struct_conn_angle.ptnr3_auth_atom_id    ? 
_pdbx_struct_conn_angle.ptnr3_auth_asym_id    A 
_pdbx_struct_conn_angle.ptnr3_auth_comp_id    SO4 
_pdbx_struct_conn_angle.ptnr3_auth_seq_id     102 
_pdbx_struct_conn_angle.ptnr3_PDB_ins_code    ? 
_pdbx_struct_conn_angle.ptnr3_symmetry        1_555 
_pdbx_struct_conn_angle.value                 0.0 
_pdbx_struct_conn_angle.value_esd             ? 
# 
_pdbx_refine_tls.id               1 
_pdbx_refine_tls.pdbx_refine_id   'X-RAY DIFFRACTION' 
_pdbx_refine_tls.details          ? 
_pdbx_refine_tls.method           refined 
_pdbx_refine_tls.origin_x         7.9674 
_pdbx_refine_tls.origin_y         32.0545 
_pdbx_refine_tls.origin_z         8.9696 
_pdbx_refine_tls.T[1][1]          0.1943 
_pdbx_refine_tls.T[1][1]_esd      ? 
_pdbx_refine_tls.T[1][2]          -0.0083 
_pdbx_refine_tls.T[1][2]_esd      ? 
_pdbx_refine_tls.T[1][3]          -0.1007 
_pdbx_refine_tls.T[1][3]_esd      ? 
_pdbx_refine_tls.T[2][2]          0.4035 
_pdbx_refine_tls.T[2][2]_esd      ? 
_pdbx_refine_tls.T[2][3]          -0.0087 
_pdbx_refine_tls.T[2][3]_esd      ? 
_pdbx_refine_tls.T[3][3]          0.4596 
_pdbx_refine_tls.T[3][3]_esd      ? 
_pdbx_refine_tls.L[1][1]          4.6437 
_pdbx_refine_tls.L[1][1]_esd      ? 
_pdbx_refine_tls.L[1][2]          -0.4091 
_pdbx_refine_tls.L[1][2]_esd      ? 
_pdbx_refine_tls.L[1][3]          -0.6783 
_pdbx_refine_tls.L[1][3]_esd      ? 
_pdbx_refine_tls.L[2][2]          3.2006 
_pdbx_refine_tls.L[2][2]_esd      ? 
_pdbx_refine_tls.L[2][3]          3.1002 
_pdbx_refine_tls.L[2][3]_esd      ? 
_pdbx_refine_tls.L[3][3]          3.0393 
_pdbx_refine_tls.L[3][3]_esd      ? 
_pdbx_refine_tls.S[1][1]          0.2434 
_pdbx_refine_tls.S[1][1]_esd      ? 
_pdbx_refine_tls.S[1][2]          -0.3938 
_pdbx_refine_tls.S[1][2]_esd      ? 
_pdbx_refine_tls.S[1][3]          0.2424 
_pdbx_refine_tls.S[1][3]_esd      ? 
_pdbx_refine_tls.S[2][1]          0.5754 
_pdbx_refine_tls.S[2][1]_esd      ? 
_pdbx_refine_tls.S[2][2]          0.0138 
_pdbx_refine_tls.S[2][2]_esd      ? 
_pdbx_refine_tls.S[2][3]          -1.4385 
_pdbx_refine_tls.S[2][3]_esd      ? 
_pdbx_refine_tls.S[3][1]          -0.1648 
_pdbx_refine_tls.S[3][1]_esd      ? 
_pdbx_refine_tls.S[3][2]          1.1829 
_pdbx_refine_tls.S[3][2]_esd      ? 
_pdbx_refine_tls.S[3][3]          0.0699 
_pdbx_refine_tls.S[3][3]_esd      ? 
# 
_pdbx_refine_tls_group.id                  1 
_pdbx_refine_tls_group.pdbx_refine_id      'X-RAY DIFFRACTION' 
_pdbx_refine_tls_group.refine_tls_id       1 
_pdbx_refine_tls_group.beg_label_asym_id   ? 
_pdbx_refine_tls_group.beg_label_seq_id    ? 
_pdbx_refine_tls_group.beg_auth_asym_id    ? 
_pdbx_refine_tls_group.beg_auth_seq_id     ? 
_pdbx_refine_tls_group.end_label_asym_id   ? 
_pdbx_refine_tls_group.end_label_seq_id    ? 
_pdbx_refine_tls_group.end_auth_asym_id    ? 
_pdbx_refine_tls_group.end_auth_seq_id     ? 
_pdbx_refine_tls_group.selection           ? 
_pdbx_refine_tls_group.selection_details   
;chain 'A' 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  ? ? ? '(phenix.refine: 1.9_1692)' 1 
? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? XDS     ? ? ? .                           2 
? 'data scaling'   ? ? ? ? ? ? ? ? ? ? ? Aimless ? ? ? .                           3 
? phasing          ? ? ? ? ? ? ? ? ? ? ? PHASER  ? ? ? .                           4 
# 
_pdbx_validate_polymer_linkage.id               1 
_pdbx_validate_polymer_linkage.PDB_model_num    1 
_pdbx_validate_polymer_linkage.auth_atom_id_1   C 
_pdbx_validate_polymer_linkage.auth_asym_id_1   A 
_pdbx_validate_polymer_linkage.auth_comp_id_1   GLU 
_pdbx_validate_polymer_linkage.auth_seq_id_1    8 
_pdbx_validate_polymer_linkage.PDB_ins_code_1   ? 
_pdbx_validate_polymer_linkage.label_alt_id_1   ? 
_pdbx_validate_polymer_linkage.auth_atom_id_2   N 
_pdbx_validate_polymer_linkage.auth_asym_id_2   A 
_pdbx_validate_polymer_linkage.auth_comp_id_2   ORN 
_pdbx_validate_polymer_linkage.auth_seq_id_2    9 
_pdbx_validate_polymer_linkage.PDB_ins_code_2   ? 
_pdbx_validate_polymer_linkage.label_alt_id_2   ? 
_pdbx_validate_polymer_linkage.dist             5.23 
# 
_pdbx_audit_support.funding_organization   'National Institute of Health' 
_pdbx_audit_support.country                'United States' 
_pdbx_audit_support.grant_number           5R01GM097562 
_pdbx_audit_support.ordinal                1 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
2 'CHLORIDE ION' CL  
3 'SULFATE ION'  SO4 
4 'SODIUM ION'   NA  
# 
loop_
_pdbx_version.entry_id 
_pdbx_version.revision_date 
_pdbx_version.major_version 
_pdbx_version.minor_version 
_pdbx_version.revision_type 
_pdbx_version.details 
4X0S 2015-05-06 4 0000 'Initial release' 'Initial release' 
4X0S 2015-05-13 4 0001 Citation          Citation          
4X0S 2015-06-03 4 0002 Citation          Citation          
# 
