data_4OZC
# 
_entry.id   4OZC 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    5.287 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
loop_
_database_2.database_id 
_database_2.database_code 
PDB   4OZC         
WWPDB D_1000200311 
# 
loop_
_pdbx_database_related.content_type 
_pdbx_database_related.db_id 
_pdbx_database_related.db_name 
_pdbx_database_related.details 
unspecified 4OZA PDB . 
unspecified 4OZB PDB . 
# 
_pdbx_database_status.status_code                     REL 
_pdbx_database_status.status_code_sf                  REL 
_pdbx_database_status.status_code_mr                  . 
_pdbx_database_status.entry_id                        4OZC 
_pdbx_database_status.recvd_initial_deposition_date   2014-02-14 
_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 
'Reinert, Z.E.' 1 
'Horne, W.S.'   2 
# 
_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                   UK 
_citation.database_id_Medline       . 
_citation.details                   . 
_citation.id                        primary 
_citation.journal_abbrev            'Chem Sci' 
_citation.journal_id_ASTM           ? 
_citation.journal_id_CSD            ? 
_citation.journal_id_ISSN           2041-6520 
_citation.journal_full              . 
_citation.journal_issue             . 
_citation.journal_volume            5 
_citation.language                  . 
_citation.page_first                3325 
_citation.page_last                 3330 
_citation.title                     'Folding Thermodynamics of Protein-Like Oligomers with Heterogeneous Backbones.' 
_citation.year                      2014 
_citation.database_id_CSD           . 
_citation.pdbx_database_id_DOI      10.1039/C4SC01094A 
_citation.pdbx_database_id_PubMed   25071931 
_citation.unpublished_flag          . 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
primary 'Reinert, Z.E.' 1 
primary 'Horne, W.S.'   2 
# 
_cell.length_a           79.279 
_cell.length_b           79.279 
_cell.length_c           22.521 
_cell.angle_alpha        90.000 
_cell.angle_beta         90.000 
_cell.angle_gamma        90.000 
_cell.entry_id           4OZC 
_cell.Z_PDB              8 
_cell.pdbx_unique_axis   ? 
# 
_symmetry.entry_id                         4OZC 
_symmetry.cell_setting                     . 
_symmetry.Int_Tables_number                80 
_symmetry.space_group_name_Hall            . 
_symmetry.space_group_name_H-M             'I 41' 
_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 
'Streptococcal Protein GB1 Backbone Modified Variant: beta-ACPC21, beta-ACPC24, beta-3-Lys28, beta-3-Lys31, beta-ACPC35, beta-ACPC40' 
6254.890 1  ? ? ? ? 
2 non-polymer syn 'SULFATE ION' 96.063   2  ? ? ? ? 
3 non-polymer syn GLYCEROL 92.094   1  ? ? ? ? 
4 water       nat water 18.015   19 ? ? ? ? 
# 
_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       
;DTYKLILNGKTLKGETTTEA(XCP)DA(XCP)TAE(B3K)VF(B3K)QYA(XCP)DNGV(XCP)GEWTYDDATKTFTVTE
(NH2)
;
_entity_poly.pdbx_seq_one_letter_code_can   DTYKLILNGKTLKGETTTEAXDAXTAEKVFKQYAXDNGVXGEWTYDDATKTFTVTEX 
_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  ASP n 
1 2  THR n 
1 3  TYR n 
1 4  LYS n 
1 5  LEU n 
1 6  ILE n 
1 7  LEU n 
1 8  ASN n 
1 9  GLY n 
1 10 LYS n 
1 11 THR n 
1 12 LEU n 
1 13 LYS n 
1 14 GLY n 
1 15 GLU n 
1 16 THR n 
1 17 THR n 
1 18 THR n 
1 19 GLU n 
1 20 ALA n 
1 21 XCP n 
1 22 ASP n 
1 23 ALA n 
1 24 XCP n 
1 25 THR n 
1 26 ALA n 
1 27 GLU n 
1 28 B3K n 
1 29 VAL n 
1 30 PHE n 
1 31 B3K n 
1 32 GLN n 
1 33 TYR n 
1 34 ALA n 
1 35 XCP n 
1 36 ASP n 
1 37 ASN n 
1 38 GLY n 
1 39 VAL n 
1 40 XCP n 
1 41 GLY n 
1 42 GLU n 
1 43 TRP n 
1 44 THR n 
1 45 TYR n 
1 46 ASP n 
1 47 ASP n 
1 48 ALA n 
1 49 THR n 
1 50 LYS n 
1 51 THR n 
1 52 PHE n 
1 53 THR n 
1 54 VAL n 
1 55 THR n 
1 56 GLU n 
1 57 NH2 n 
# 
_pdbx_entity_src_syn.entity_id              1 
_pdbx_entity_src_syn.pdbx_src_id            1 
_pdbx_entity_src_syn.pdbx_alt_source_flag   sample 
_pdbx_entity_src_syn.pdbx_beg_seq_num       1 
_pdbx_entity_src_syn.pdbx_end_seq_num       57 
_pdbx_entity_src_syn.organism_scientific    'Streptococcus sp.' 
_pdbx_entity_src_syn.organism_common_name   ? 
_pdbx_entity_src_syn.ncbi_taxonomy_id       1306 
_pdbx_entity_src_syn.details                ? 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    PDB 
_struct_ref.db_code                    4OZC 
_struct_ref.pdbx_db_accession          4OZC 
_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              4OZC 
_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                 57 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             4OZC 
_struct_ref_seq.db_align_beg                  1 
_struct_ref_seq.pdbx_db_align_beg_ins_code    ? 
_struct_ref_seq.db_align_end                  57 
_struct_ref_seq.pdbx_db_align_end_ins_code    ? 
_struct_ref_seq.pdbx_auth_seq_align_beg       1 
_struct_ref_seq.pdbx_auth_seq_align_end       57 
# 
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  
ASN 'L-peptide linking' y ASPARAGINE                                   ?                               'C4 H8 N2 O3'    132.118 
ASP 'L-peptide linking' y 'ASPARTIC ACID'                              ?                               'C4 H7 N O4'     133.103 
B3K 'L-peptide linking' n '(3S)-3,7-DIAMINOHEPTANOIC ACID'             ?                               'C7 H16 N2 O2'   160.214 
GLN 'L-peptide linking' y GLUTAMINE                                    ?                               'C5 H10 N2 O3'   146.144 
GLU 'L-peptide linking' y 'GLUTAMIC ACID'                              ?                               'C5 H9 N O4'     147.129 
GLY 'peptide linking'   y GLYCINE                                      ?                               'C2 H5 N O2'     75.067  
GOL non-polymer         . GLYCEROL                                     'GLYCERIN; PROPANE-1,2,3-TRIOL' 'C3 H8 O3'       92.094  
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 
LYS 'L-peptide linking' y LYSINE                                       ?                               'C6 H15 N2 O2 1' 147.195 
NH2 non-polymer         . 'AMINO GROUP'                                ?                               'H2 N'           16.023  
PHE 'L-peptide linking' y PHENYLALANINE                                ?                               'C9 H11 N O2'    165.189 
SO4 non-polymer         . 'SULFATE ION'                                ?                               'O4 S -2'        96.063  
THR 'L-peptide linking' y THREONINE                                    ?                               'C4 H9 N O3'     119.119 
TRP 'L-peptide linking' y TRYPTOPHAN                                   ?                               'C11 H12 N2 O2'  204.225 
TYR 'L-peptide linking' y TYROSINE                                     ?                               'C9 H11 N O3'    181.189 
VAL 'L-peptide linking' y VALINE                                       ?                               'C5 H11 N O2'    117.146 
XCP peptide-like        . '(1S,2S)-2-aminocyclopentanecarboxylic acid' ?                               'C6 H11 N O2'    129.157 
# 
_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                   4OZC 
_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            2.83 
_exptl_crystal.density_method              . 
_exptl_crystal.density_percent_sol         56.52 
_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            298 
_exptl_crystal_grow.temp_details    . 
_exptl_crystal_grow.temp_esd        . 
_exptl_crystal_grow.time            . 
_exptl_crystal_grow.pdbx_details    '0.1 M Tris pH 8.5, 2.0 M ammonium sulfate' 
_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         2013-11-05 
# 
_diffrn_radiation.collimation                      . 
_diffrn_radiation.diffrn_id                        1 
_diffrn_radiation.filter_edge                      . 
_diffrn_radiation.inhomogeneity                    . 
_diffrn_radiation.monochromator                    'Rigaku VariMax Optics' 
_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   . 
_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 FR-E SUPERBRIGHT' 
_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            41.250 
_reflns.entry_id                         4OZC 
_reflns.data_reduction_details           . 
_reflns.data_reduction_method            . 
_reflns.d_resolution_high                2.300 
_reflns.d_resolution_low                 28.030 
_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                       3245 
_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             98.800 
_reflns.R_free_details                   . 
_reflns.Rmerge_F_all                     . 
_reflns.Rmerge_F_obs                     . 
_reflns.Friedel_coverage                 . 
_reflns.number_gt                        . 
_reflns.threshold_expression             . 
_reflns.pdbx_redundancy                  5.310 
_reflns.pdbx_Rmerge_I_obs                0.088 
_reflns.pdbx_Rmerge_I_all                . 
_reflns.pdbx_Rsym_value                  . 
_reflns.pdbx_netI_over_av_sigmaI         . 
_reflns.pdbx_netI_over_sigmaI            11.900 
_reflns.pdbx_res_netI_over_av_sigmaI_2   . 
_reflns.pdbx_res_netI_over_sigmaI_2      . 
_reflns.pdbx_chi_squared                 0.890 
_reflns.pdbx_scaling_rejects             131 
_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         17367 
_reflns.pdbx_diffrn_id                   1 
_reflns.pdbx_ordinal                     1 
# 
loop_
_reflns_shell.d_res_high 
_reflns_shell.d_res_low 
_reflns_shell.meanI_over_sigI_all 
_reflns_shell.meanI_over_sigI_obs 
_reflns_shell.number_measured_all 
_reflns_shell.number_measured_obs 
_reflns_shell.number_possible 
_reflns_shell.number_unique_all 
_reflns_shell.number_unique_obs 
_reflns_shell.percent_possible_all 
_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 
_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 
_reflns_shell.pdbx_diffrn_id 
2.300 2.380  . 2.200  1809 . . 329 . 100.000 . . . . 0.352 . . . . . . . . 5.460 . 0.460 . . . . 14 1  1 
2.380 2.480  . 2.500  1840 . . 332 . 99.700  . . . . 0.316 . . . . . . . . 5.520 . 0.460 . . . . 6  2  1 
2.480 2.590  . 3.000  1806 . . 309 . 99.700  . . . . 0.287 . . . . . . . . 5.820 . 0.460 . . . . 9  3  1 
2.590 2.730  . 4.300  1821 . . 329 . 99.700  . . . . 0.258 . . . . . . . . 5.510 . 0.740 . . . . 8  4  1 
2.730 2.900  . 5.000  1699 . . 309 . 99.400  . . . . 0.218 . . . . . . . . 5.490 . 0.690 . . . . 4  5  1 
2.900 3.120  . 7.900  1729 . . 329 . 99.700  . . . . 0.178 . . . . . . . . 5.230 . 1.190 . . . . 7  6  1 
3.120 3.440  . 10.400 1675 . . 325 . 99.100  . . . . 0.139 . . . . . . . . 5.090 . 1.150 . . . . 20 7  1 
3.440 3.930  . 17.500 1472 . . 313 . 96.000  . . . . 0.089 . . . . . . . . 4.660 . 1.460 . . . . 13 8  1 
3.930 4.950  . 26.500 1403 . . 311 . 94.000  . . . . 0.064 . . . . . . . . 4.390 . 1.490 . . . . 37 9  1 
4.950 28.030 . 39.600 2113 . . 359 . 100.000 . . . . 0.040 . . . . . . . . 5.850 . 1.090 . . . . 13 10 1 
# 
_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                                115.380 
_refine.B_iso_mean                               44.7819 
_refine.B_iso_min                                25.600 
_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                                 4OZC 
_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                            2.3010 
_refine.ls_d_res_low                             28.030 
_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                     3236 
_refine.ls_number_reflns_R_free                  140 
_refine.ls_number_reflns_R_work                  3096 
_refine.ls_number_restraints                     . 
_refine.ls_percent_reflns_obs                    98.4500 
_refine.ls_percent_reflns_R_free                 4.3300 
_refine.ls_R_factor_all                          . 
_refine.ls_R_factor_obs                          0.2189 
_refine.ls_R_factor_R_free                       0.2529 
_refine.ls_R_factor_R_free_error                 . 
_refine.ls_R_factor_R_free_error_details         . 
_refine.ls_R_factor_R_work                       0.2171 
_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.overall_SU_B                             . 
_refine.overall_SU_ML                            0.2100 
_refine.overall_SU_R_Cruickshank_DPI             . 
_refine.overall_SU_R_free                        . 
_refine.overall_FOM_free_R_set                   . 
_refine.overall_FOM_work_R_set                   . 
_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                          1.490 
_refine.pdbx_ls_sigma_Fsqd                       . 
_refine.pdbx_data_cutoff_high_absF               . 
_refine.pdbx_data_cutoff_high_rms_absF           . 
_refine.pdbx_data_cutoff_low_absF                . 
_refine.pdbx_isotropic_thermal_model             . 
_refine.pdbx_ls_cross_valid_method               'FREE R-VALUE' 
_refine.pdbx_method_to_determine_struct          'MOLECULAR REPLACEMENT' 
_refine.pdbx_starting_model                      2QMT 
_refine.pdbx_stereochemistry_target_values       ML 
_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             1.1100 
_refine.pdbx_solvent_ion_probe_radii             . 
_refine.pdbx_solvent_shrinkage_radii             0.9000 
_refine.pdbx_real_space_R                        . 
_refine.pdbx_density_correlation                 . 
_refine.pdbx_pd_number_of_powder_patterns        . 
_refine.pdbx_pd_number_of_points                 . 
_refine.pdbx_pd_meas_number_of_points            . 
_refine.pdbx_pd_proc_ls_prof_R_factor            . 
_refine.pdbx_pd_proc_ls_prof_wR_factor           . 
_refine.pdbx_pd_Marquardt_correlation_coeff      . 
_refine.pdbx_pd_Fsqrd_R_factor                   . 
_refine.pdbx_pd_ls_matrix_band_width             . 
_refine.pdbx_overall_phase_error                 36.6500 
_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_hist.cycle_id                         final 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.d_res_high                       2.3010 
_refine_hist.d_res_low                        28.030 
_refine_hist.pdbx_number_atoms_ligand         16 
_refine_hist.number_atoms_solvent             19 
_refine_hist.number_atoms_total               477 
_refine_hist.pdbx_number_residues_total       57 
_refine_hist.pdbx_B_iso_mean_ligand           76.28 
_refine_hist.pdbx_B_iso_mean_solvent          42.09 
_refine_hist.pdbx_number_atoms_protein        442 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
# 
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' . 0.004  . 465 . f_bond_d           . . 
'X-RAY DIFFRACTION' . 1.046  . 633 . f_angle_d          . . 
'X-RAY DIFFRACTION' . 0.043  . 74  . f_chiral_restr     . . 
'X-RAY DIFFRACTION' . 0.002  . 75  . f_plane_restr      . . 
'X-RAY DIFFRACTION' . 14.020 . 130 . f_dihedral_angle_d . . 
# 
_refine_ls_shell.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_ls_shell.d_res_high                       2.3005 
_refine_ls_shell.d_res_low                        ? 
_refine_ls_shell.number_reflns_all                3236 
_refine_ls_shell.number_reflns_obs                . 
_refine_ls_shell.number_reflns_R_free             140 
_refine_ls_shell.number_reflns_R_work             3096 
_refine_ls_shell.percent_reflns_obs               98.0000 
_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                  0.2529 
_refine_ls_shell.R_factor_R_free_error            . 
_refine_ls_shell.R_factor_R_work                  0.2171 
_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   1 
_refine_ls_shell.pdbx_phase_error                 . 
# 
_struct.entry_id                     4OZC 
_struct.title                        
;Backbone Modifications in the Protein GB1 Helix and Loops: beta-ACPC21, beta-ACPC24, beta-3-Lys28, beta-3-Lys31, beta-ACPC35, beta-ACPC40
;
_struct.pdbx_descriptor              
'Streptococcal Protein GB1 Backbone Modified Variant: beta-ACPC21, beta-ACPC24, beta-3-Lys28, beta-3-Lys31, beta-ACPC35, beta-ACPC40' 
_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        4OZC 
_struct_keywords.text            'unnatural backbone, 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 2 ? 
C N N 2 ? 
D N N 3 ? 
E N N 4 ? 
# 
_struct_conf.conf_type_id            HELX_P 
_struct_conf.id                      HELX_P1 
_struct_conf.pdbx_PDB_helix_id       AA1 
_struct_conf.beg_label_comp_id       ASP 
_struct_conf.beg_label_asym_id       A 
_struct_conf.beg_label_seq_id        22 
_struct_conf.pdbx_beg_PDB_ins_code   ? 
_struct_conf.end_label_comp_id       ASN 
_struct_conf.end_label_asym_id       A 
_struct_conf.end_label_seq_id        37 
_struct_conf.pdbx_end_PDB_ins_code   ? 
_struct_conf.beg_auth_comp_id        ASP 
_struct_conf.beg_auth_asym_id        A 
_struct_conf.beg_auth_seq_id         22 
_struct_conf.end_auth_comp_id        ASN 
_struct_conf.end_auth_asym_id        A 
_struct_conf.end_auth_seq_id         37 
_struct_conf.pdbx_PDB_helix_class    1 
_struct_conf.details                 ? 
_struct_conf.pdbx_PDB_helix_length   16 
# 
_struct_conf_type.id          HELX_P 
_struct_conf_type.criteria    ? 
_struct_conf_type.reference   ? 
# 
loop_
_struct_conn.id 
_struct_conn.conn_type_id 
_struct_conn.pdbx_leaving_atom_flag 
_struct_conn.pdbx_PDB_id 
_struct_conn.ptnr1_label_asym_id 
_struct_conn.ptnr1_label_comp_id 
_struct_conn.ptnr1_label_seq_id 
_struct_conn.ptnr1_label_atom_id 
_struct_conn.pdbx_ptnr1_label_alt_id 
_struct_conn.pdbx_ptnr1_PDB_ins_code 
_struct_conn.pdbx_ptnr1_standard_comp_id 
_struct_conn.ptnr1_symmetry 
_struct_conn.ptnr2_label_asym_id 
_struct_conn.ptnr2_label_comp_id 
_struct_conn.ptnr2_label_seq_id 
_struct_conn.ptnr2_label_atom_id 
_struct_conn.pdbx_ptnr2_label_alt_id 
_struct_conn.pdbx_ptnr2_PDB_ins_code 
_struct_conn.ptnr1_auth_asym_id 
_struct_conn.ptnr1_auth_comp_id 
_struct_conn.ptnr1_auth_seq_id 
_struct_conn.ptnr2_auth_asym_id 
_struct_conn.ptnr2_auth_comp_id 
_struct_conn.ptnr2_auth_seq_id 
_struct_conn.ptnr2_symmetry 
_struct_conn.pdbx_ptnr3_label_atom_id 
_struct_conn.pdbx_ptnr3_label_seq_id 
_struct_conn.pdbx_ptnr3_label_comp_id 
_struct_conn.pdbx_ptnr3_label_asym_id 
_struct_conn.pdbx_ptnr3_label_alt_id 
_struct_conn.pdbx_ptnr3_PDB_ins_code 
_struct_conn.details 
_struct_conn.pdbx_dist_value 
_struct_conn.pdbx_value_order 
covale1  covale both ? A ALA 20 C ? ? ? 1_555 A XCP 21 N ? ? A ALA 20 A XCP 21 1_555 ? ? ? ? ? ? ? 1.324 ? 
covale2  covale both ? A XCP 21 C ? ? ? 1_555 A ASP 22 N ? ? A XCP 21 A ASP 22 1_555 ? ? ? ? ? ? ? 1.334 ? 
covale3  covale both ? A ALA 23 C ? ? ? 1_555 A XCP 24 N ? ? A ALA 23 A XCP 24 1_555 ? ? ? ? ? ? ? 1.326 ? 
covale4  covale both ? A XCP 24 C ? ? ? 1_555 A THR 25 N ? ? A XCP 24 A THR 25 1_555 ? ? ? ? ? ? ? 1.331 ? 
covale5  covale both ? A GLU 27 C ? ? ? 1_555 A B3K 28 N ? ? A GLU 27 A B3K 28 1_555 ? ? ? ? ? ? ? 1.328 ? 
covale6  covale both ? A B3K 28 C ? ? ? 1_555 A VAL 29 N ? ? A B3K 28 A VAL 29 1_555 ? ? ? ? ? ? ? 1.328 ? 
covale7  covale both ? A PHE 30 C ? ? ? 1_555 A B3K 31 N ? ? A PHE 30 A B3K 31 1_555 ? ? ? ? ? ? ? 1.320 ? 
covale8  covale both ? A B3K 31 C ? ? ? 1_555 A GLN 32 N ? ? A B3K 31 A GLN 32 1_555 ? ? ? ? ? ? ? 1.330 ? 
covale9  covale both ? A ALA 34 C ? ? ? 1_555 A XCP 35 N ? ? A ALA 34 A XCP 35 1_555 ? ? ? ? ? ? ? 1.329 ? 
covale10 covale both ? A XCP 35 C ? ? ? 1_555 A ASP 36 N ? ? A XCP 35 A ASP 36 1_555 ? ? ? ? ? ? ? 1.332 ? 
covale11 covale both ? A VAL 39 C ? ? ? 1_555 A XCP 40 N ? ? A VAL 39 A XCP 40 1_555 ? ? ? ? ? ? ? 1.325 ? 
covale12 covale both ? A XCP 40 C ? ? ? 1_555 A GLY 41 N ? ? A XCP 40 A GLY 41 1_555 ? ? ? ? ? ? ? 1.325 ? 
covale13 covale both ? A GLU 56 C ? ? ? 1_555 A NH2 57 N ? ? A GLU 56 A NH2 57 1_555 ? ? ? ? ? ? ? 1.330 ? 
# 
_struct_conn_type.id          covale 
_struct_conn_type.criteria    ? 
_struct_conn_type.reference   ? 
# 
_struct_sheet.id               AA1 
_struct_sheet.type             ? 
_struct_sheet.number_strands   4 
_struct_sheet.details          ? 
# 
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 ? parallel      
AA1 3 4 ? 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 LYS A 13 ? GLU A 19 ? LYS A 13 GLU A 19 
AA1 2 THR A 2  ? ASN A 8  ? THR A 2  ASN A 8  
AA1 3 THR A 51 ? THR A 55 ? THR A 51 THR A 55 
AA1 4 GLU A 42 ? ASP A 46 ? GLU A 42 ASP A 46 
# 
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 O GLY A 14 ? O GLY A 14 N LEU A 7  ? N LEU A 7  
AA1 2 3 N LYS A 4  ? N LYS A 4  O PHE A 52 ? O PHE A 52 
AA1 3 4 O THR A 55 ? O THR A 55 N GLU A 42 ? N GLU A 42 
# 
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 101 ? 5 'binding site for residue SO4 A 101' 
AC2 Software A SO4 102 ? 3 'binding site for residue SO4 A 102' 
AC3 Software A GOL 103 ? 4 'binding site for residue GOL 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 5 GLU A 19 ? GLU A 19  . ? 7_554 ? 
2  AC1 5 GLU A 27 ? GLU A 27  . ? 1_555 ? 
3  AC1 5 B3K A 31 ? B3K A 31  . ? 1_555 ? 
4  AC1 5 TRP A 43 ? TRP A 43  . ? 1_555 ? 
5  AC1 5 HOH E .  ? HOH A 209 . ? 1_555 ? 
6  AC2 3 THR A 2  ? THR A 2   . ? 1_555 ? 
7  AC2 3 HOH E .  ? HOH A 202 . ? 1_555 ? 
8  AC2 3 HOH E .  ? HOH A 206 . ? 8_555 ? 
9  AC3 4 XCP A 40 ? XCP A 40  . ? 1_555 ? 
10 AC3 4 GLY A 41 ? GLY A 41  . ? 1_555 ? 
11 AC3 4 GLU A 56 ? GLU A 56  . ? 1_555 ? 
12 AC3 4 NH2 A 57 ? NH2 A 57  . ? 1_555 ? 
# 
_atom_sites.entry_id                    4OZC 
_atom_sites.fract_transf_matrix[1][1]   0.012614 
_atom_sites.fract_transf_matrix[1][2]   0.000000 
_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]   0.012614 
_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]   0.044402 
_atom_sites.fract_transf_vector[1]      0.000000 
_atom_sites.fract_transf_vector[2]      0.000000 
_atom_sites.fract_transf_vector[3]      0.000000 
# 
loop_
_atom_type.symbol 
C 
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 
ATOM   1   N N   . ASP A 1 1  ? 8.281  19.703  -10.566 1.00 30.93  ? 1   ASP A N   1 
ATOM   2   C CA  . ASP A 1 1  ? 7.831  19.198  -11.856 1.00 34.25  ? 1   ASP A CA  1 
ATOM   3   C C   . ASP A 1 1  ? 7.127  17.860  -11.693 1.00 34.26  ? 1   ASP A C   1 
ATOM   4   O O   . ASP A 1 1  ? 7.145  17.268  -10.614 1.00 40.32  ? 1   ASP A O   1 
ATOM   5   C CB  . ASP A 1 1  ? 9.008  19.051  -12.822 1.00 29.25  ? 1   ASP A CB  1 
ATOM   6   C CG  . ASP A 1 1  ? 9.665  20.375  -13.146 1.00 33.11  ? 1   ASP A CG  1 
ATOM   7   O OD1 . ASP A 1 1  ? 10.193 21.023  -12.221 1.00 48.08  ? 1   ASP A OD1 1 
ATOM   8   O OD2 . ASP A 1 1  ? 9.673  20.761  -14.332 1.00 40.97  ? 1   ASP A OD2 1 
ATOM   9   N N   . THR A 1 2  ? 6.513  17.386  -12.771 1.00 40.52  ? 2   THR A N   1 
ATOM   10  C CA  . THR A 1 2  ? 5.846  16.089  -12.764 1.00 35.06  ? 2   THR A CA  1 
ATOM   11  C C   . THR A 1 2  ? 6.824  14.974  -13.101 1.00 32.61  ? 2   THR A C   1 
ATOM   12  O O   . THR A 1 2  ? 7.387  14.937  -14.195 1.00 41.14  ? 2   THR A O   1 
ATOM   13  C CB  . THR A 1 2  ? 4.678  16.043  -13.769 1.00 32.62  ? 2   THR A CB  1 
ATOM   14  O OG1 . THR A 1 2  ? 3.664  16.972  -13.375 1.00 46.38  ? 2   THR A OG1 1 
ATOM   15  C CG2 . THR A 1 2  ? 4.082  14.648  -13.828 1.00 40.79  ? 2   THR A CG2 1 
ATOM   16  N N   . TYR A 1 3  ? 7.025  14.066  -12.158 1.00 37.05  ? 3   TYR A N   1 
ATOM   17  C CA  . TYR A 1 3  ? 7.877  12.912  -12.399 1.00 28.42  ? 3   TYR A CA  1 
ATOM   18  C C   . TYR A 1 3  ? 7.028  11.655  -12.483 1.00 42.94  ? 3   TYR A C   1 
ATOM   19  O O   . TYR A 1 3  ? 5.966  11.571  -11.866 1.00 35.00  ? 3   TYR A O   1 
ATOM   20  C CB  . TYR A 1 3  ? 8.942  12.794  -11.305 1.00 30.02  ? 3   TYR A CB  1 
ATOM   21  C CG  . TYR A 1 3  ? 9.915  13.946  -11.346 1.00 38.36  ? 3   TYR A CG  1 
ATOM   22  C CD1 . TYR A 1 3  ? 9.662  15.120  -10.647 1.00 36.10  ? 3   TYR A CD1 1 
ATOM   23  C CD2 . TYR A 1 3  ? 11.070 13.876  -12.114 1.00 33.50  ? 3   TYR A CD2 1 
ATOM   24  C CE1 . TYR A 1 3  ? 10.540 16.186  -10.701 1.00 34.48  ? 3   TYR A CE1 1 
ATOM   25  C CE2 . TYR A 1 3  ? 11.952 14.936  -12.174 1.00 33.11  ? 3   TYR A CE2 1 
ATOM   26  C CZ  . TYR A 1 3  ? 11.681 16.090  -11.468 1.00 32.82  ? 3   TYR A CZ  1 
ATOM   27  O OH  . TYR A 1 3  ? 12.559 17.147  -11.522 1.00 35.12  ? 3   TYR A OH  1 
ATOM   28  N N   . LYS A 1 4  ? 7.496  10.683  -13.260 1.00 41.19  ? 4   LYS A N   1 
ATOM   29  C CA  . LYS A 1 4  ? 6.745  9.458   -13.491 1.00 34.51  ? 4   LYS A CA  1 
ATOM   30  C C   . LYS A 1 4  ? 7.539  8.221   -13.072 1.00 37.17  ? 4   LYS A C   1 
ATOM   31  O O   . LYS A 1 4  ? 8.762  8.183   -13.203 1.00 32.52  ? 4   LYS A O   1 
ATOM   32  C CB  . LYS A 1 4  ? 6.341  9.357   -14.967 1.00 41.78  ? 4   LYS A CB  1 
ATOM   33  C CG  . LYS A 1 4  ? 5.531  8.116   -15.311 1.00 42.70  ? 4   LYS A CG  1 
ATOM   34  C CD  . LYS A 1 4  ? 4.414  8.428   -16.287 1.00 47.02  ? 4   LYS A CD  1 
ATOM   35  C CE  . LYS A 1 4  ? 4.807  8.115   -17.721 1.00 62.24  ? 4   LYS A CE  1 
ATOM   36  N NZ  . LYS A 1 4  ? 3.607  7.805   -18.556 1.00 71.52  ? 4   LYS A NZ  1 
ATOM   37  N N   . LEU A 1 5  ? 6.833  7.223   -12.545 1.00 28.77  ? 5   LEU A N   1 
ATOM   38  C CA  . LEU A 1 5  ? 7.435  5.939   -12.219 1.00 31.15  ? 5   LEU A CA  1 
ATOM   39  C C   . LEU A 1 5  ? 6.743  4.818   -12.983 1.00 33.65  ? 5   LEU A C   1 
ATOM   40  O O   . LEU A 1 5  ? 5.519  4.721   -12.977 1.00 40.26  ? 5   LEU A O   1 
ATOM   41  C CB  . LEU A 1 5  ? 7.361  5.665   -10.717 1.00 28.34  ? 5   LEU A CB  1 
ATOM   42  C CG  . LEU A 1 5  ? 7.769  4.248   -10.295 1.00 29.46  ? 5   LEU A CG  1 
ATOM   43  C CD1 . LEU A 1 5  ? 9.261  4.024   -10.504 1.00 28.41  ? 5   LEU A CD1 1 
ATOM   44  C CD2 . LEU A 1 5  ? 7.374  3.952   -8.852  1.00 31.57  ? 5   LEU A CD2 1 
ATOM   45  N N   . ILE A 1 6  ? 7.529  3.981   -13.648 1.00 36.65  ? 6   ILE A N   1 
ATOM   46  C CA  . ILE A 1 6  ? 6.989  2.811   -14.323 1.00 32.29  ? 6   ILE A CA  1 
ATOM   47  C C   . ILE A 1 6  ? 7.357  1.569   -13.528 1.00 34.36  ? 6   ILE A C   1 
ATOM   48  O O   . ILE A 1 6  ? 8.527  1.341   -13.214 1.00 40.81  ? 6   ILE A O   1 
ATOM   49  C CB  . ILE A 1 6  ? 7.509  2.692   -15.774 1.00 40.20  ? 6   ILE A CB  1 
ATOM   50  C CG1 . ILE A 1 6  ? 7.021  3.870   -16.611 1.00 32.97  ? 6   ILE A CG1 1 
ATOM   51  C CG2 . ILE A 1 6  ? 7.036  1.405   -16.413 1.00 29.97  ? 6   ILE A CG2 1 
ATOM   52  C CD1 . ILE A 1 6  ? 7.650  3.931   -17.977 1.00 55.99  ? 6   ILE A CD1 1 
ATOM   53  N N   . LEU A 1 7  ? 6.344  0.784   -13.181 1.00 42.48  ? 7   LEU A N   1 
ATOM   54  C CA  . LEU A 1 7  ? 6.537  -0.438  -12.413 1.00 30.22  ? 7   LEU A CA  1 
ATOM   55  C C   . LEU A 1 7  ? 6.493  -1.626  -13.336 1.00 35.25  ? 7   LEU A C   1 
ATOM   56  O O   . LEU A 1 7  ? 5.555  -1.781  -14.114 1.00 55.40  ? 7   LEU A O   1 
ATOM   57  C CB  . LEU A 1 7  ? 5.457  -0.614  -11.346 1.00 41.39  ? 7   LEU A CB  1 
ATOM   58  C CG  . LEU A 1 7  ? 5.317  0.295   -10.125 1.00 52.90  ? 7   LEU A CG  1 
ATOM   59  C CD1 . LEU A 1 7  ? 6.537  0.214   -9.227  1.00 43.69  ? 7   LEU A CD1 1 
ATOM   60  C CD2 . LEU A 1 7  ? 5.017  1.733   -10.534 1.00 41.19  ? 7   LEU A CD2 1 
ATOM   61  N N   . ASN A 1 8  ? 7.500  -2.476  -13.261 1.00 43.09  ? 8   ASN A N   1 
ATOM   62  C CA  . ASN A 1 8  ? 7.394  -3.749  -13.935 1.00 52.94  ? 8   ASN A CA  1 
ATOM   63  C C   . ASN A 1 8  ? 7.773  -4.867  -12.978 1.00 44.37  ? 8   ASN A C   1 
ATOM   64  O O   . ASN A 1 8  ? 8.894  -5.368  -12.997 1.00 46.74  ? 8   ASN A O   1 
ATOM   65  C CB  . ASN A 1 8  ? 8.251  -3.777  -15.197 1.00 39.10  ? 8   ASN A CB  1 
ATOM   66  C CG  . ASN A 1 8  ? 7.730  -4.758  -16.218 1.00 65.81  ? 8   ASN A CG  1 
ATOM   67  O OD1 . ASN A 1 8  ? 7.809  -5.974  -16.027 1.00 78.19  ? 8   ASN A OD1 1 
ATOM   68  N ND2 . ASN A 1 8  ? 7.171  -4.238  -17.303 1.00 83.32  ? 8   ASN A ND2 1 
ATOM   69  N N   . GLY A 1 9  ? 6.821  -5.233  -12.129 1.00 50.15  ? 9   GLY A N   1 
ATOM   70  C CA  . GLY A 1 9  ? 7.019  -6.288  -11.156 1.00 66.97  ? 9   GLY A CA  1 
ATOM   71  C C   . GLY A 1 9  ? 6.401  -7.591  -11.612 1.00 61.15  ? 9   GLY A C   1 
ATOM   72  O O   . GLY A 1 9  ? 5.703  -7.632  -12.625 1.00 58.79  ? 9   GLY A O   1 
ATOM   73  N N   . LYS A 1 10 ? 6.661  -8.656  -10.860 1.00 66.00  ? 10  LYS A N   1 
ATOM   74  C CA  . LYS A 1 10 ? 6.218  -9.995  -11.235 1.00 69.63  ? 10  LYS A CA  1 
ATOM   75  C C   . LYS A 1 10 ? 4.696  -10.087 -11.266 1.00 72.12  ? 10  LYS A C   1 
ATOM   76  O O   . LYS A 1 10 ? 4.116  -10.647 -12.196 1.00 71.39  ? 10  LYS A O   1 
ATOM   77  C CB  . LYS A 1 10 ? 6.802  -11.039 -10.274 1.00 61.19  ? 10  LYS A CB  1 
ATOM   78  C CG  . LYS A 1 10 ? 8.324  -11.056 -10.230 1.00 74.91  ? 10  LYS A CG  1 
ATOM   79  C CD  . LYS A 1 10 ? 8.836  -11.619 -8.916  1.00 92.75  ? 10  LYS A CD  1 
ATOM   80  C CE  . LYS A 1 10 ? 10.351 -11.499 -8.819  1.00 85.77  ? 10  LYS A CE  1 
ATOM   81  N NZ  . LYS A 1 10 ? 10.845 -11.562 -7.414  1.00 79.36  ? 10  LYS A NZ  1 
ATOM   82  N N   . THR A 1 11 ? 4.050  -9.511  -10.261 1.00 78.36  ? 11  THR A N   1 
ATOM   83  C CA  . THR A 1 11 ? 2.597  -9.556  -10.177 1.00 63.98  ? 11  THR A CA  1 
ATOM   84  C C   . THR A 1 11 ? 1.953  -8.241  -10.601 1.00 66.21  ? 11  THR A C   1 
ATOM   85  O O   . THR A 1 11 ? 0.790  -8.217  -10.991 1.00 64.65  ? 11  THR A O   1 
ATOM   86  C CB  . THR A 1 11 ? 2.136  -9.888  -8.752  1.00 88.80  ? 11  THR A CB  1 
ATOM   87  O OG1 . THR A 1 11 ? 2.636  -8.895  -7.844  1.00 77.07  ? 11  THR A OG1 1 
ATOM   88  C CG2 . THR A 1 11 ? 2.646  -11.263 -8.335  1.00 79.73  ? 11  THR A CG2 1 
ATOM   89  N N   . LEU A 1 12 ? 2.707  -7.148  -10.521 1.00 65.55  ? 12  LEU A N   1 
ATOM   90  C CA  . LEU A 1 12 ? 2.164  -5.821  -10.803 1.00 48.06  ? 12  LEU A CA  1 
ATOM   91  C C   . LEU A 1 12 ? 2.946  -5.047  -11.868 1.00 53.28  ? 12  LEU A C   1 
ATOM   92  O O   . LEU A 1 12 ? 4.171  -4.975  -11.828 1.00 74.21  ? 12  LEU A O   1 
ATOM   93  C CB  . LEU A 1 12 ? 2.107  -4.999  -9.515  1.00 50.32  ? 12  LEU A CB  1 
ATOM   94  C CG  . LEU A 1 12 ? 2.186  -3.468  -9.640  1.00 64.53  ? 12  LEU A CG  1 
ATOM   95  C CD1 . LEU A 1 12 ? 1.008  -2.826  -10.372 1.00 53.91  ? 12  LEU A CD1 1 
ATOM   96  C CD2 . LEU A 1 12 ? 2.308  -2.865  -8.273  1.00 65.45  ? 12  LEU A CD2 1 
ATOM   97  N N   . LYS A 1 13 ? 2.214  -4.476  -12.818 1.00 43.80  ? 13  LYS A N   1 
ATOM   98  C CA  . LYS A 1 13 ? 2.775  -3.561  -13.806 1.00 44.03  ? 13  LYS A CA  1 
ATOM   99  C C   . LYS A 1 13 ? 1.921  -2.306  -13.897 1.00 53.10  ? 13  LYS A C   1 
ATOM   100 O O   . LYS A 1 13 ? 0.718  -2.380  -14.146 1.00 58.73  ? 13  LYS A O   1 
ATOM   101 C CB  . LYS A 1 13 ? 2.879  -4.229  -15.179 1.00 43.01  ? 13  LYS A CB  1 
ATOM   102 C CG  . LYS A 1 13 ? 3.819  -5.416  -15.195 1.00 53.15  ? 13  LYS A CG  1 
ATOM   103 C CD  . LYS A 1 13 ? 3.884  -6.066  -16.562 1.00 69.18  ? 13  LYS A CD  1 
ATOM   104 C CE  . LYS A 1 13 ? 4.363  -7.503  -16.439 1.00 83.97  ? 13  LYS A CE  1 
ATOM   105 N NZ  . LYS A 1 13 ? 5.200  -7.689  -15.215 1.00 66.42  ? 13  LYS A NZ  1 
ATOM   106 N N   . GLY A 1 14 ? 2.537  -1.149  -13.692 1.00 62.35  ? 14  GLY A N   1 
ATOM   107 C CA  . GLY A 1 14 ? 1.778  0.083   -13.690 1.00 54.90  ? 14  GLY A CA  1 
ATOM   108 C C   . GLY A 1 14 ? 2.570  1.361   -13.845 1.00 43.75  ? 14  GLY A C   1 
ATOM   109 O O   . GLY A 1 14 ? 3.776  1.350   -14.089 1.00 39.89  ? 14  GLY A O   1 
ATOM   110 N N   . GLU A 1 15 ? 1.861  2.470   -13.683 1.00 46.34  ? 15  GLU A N   1 
ATOM   111 C CA  . GLU A 1 15 ? 2.396  3.804   -13.897 1.00 32.64  ? 15  GLU A CA  1 
ATOM   112 C C   . GLU A 1 15 ? 1.823  4.735   -12.855 1.00 34.16  ? 15  GLU A C   1 
ATOM   113 O O   . GLU A 1 15 ? 0.619  4.734   -12.624 1.00 46.18  ? 15  GLU A O   1 
ATOM   114 C CB  . GLU A 1 15 ? 2.030  4.311   -15.288 1.00 47.48  ? 15  GLU A CB  1 
ATOM   115 C CG  . GLU A 1 15 ? 3.185  4.634   -16.196 1.00 51.11  ? 15  GLU A CG  1 
ATOM   116 C CD  . GLU A 1 15 ? 2.721  4.863   -17.620 1.00 73.26  ? 15  GLU A CD  1 
ATOM   117 O OE1 . GLU A 1 15 ? 3.169  4.116   -18.518 1.00 83.25  ? 15  GLU A OE1 1 
ATOM   118 O OE2 . GLU A 1 15 ? 1.900  5.783   -17.838 1.00 55.97  ? 15  GLU A OE2 1 
ATOM   119 N N   . THR A 1 16 ? 2.672  5.532   -12.225 1.00 34.71  ? 16  THR A N   1 
ATOM   120 C CA  . THR A 1 16 ? 2.180  6.540   -11.295 1.00 42.00  ? 16  THR A CA  1 
ATOM   121 C C   . THR A 1 16 ? 3.015  7.821   -11.393 1.00 37.49  ? 16  THR A C   1 
ATOM   122 O O   . THR A 1 16 ? 4.163  7.793   -11.837 1.00 38.72  ? 16  THR A O   1 
ATOM   123 C CB  . THR A 1 16 ? 2.186  6.014   -9.854  1.00 43.70  ? 16  THR A CB  1 
ATOM   124 O OG1 . THR A 1 16 ? 1.752  7.050   -8.962  1.00 49.43  ? 16  THR A OG1 1 
ATOM   125 C CG2 . THR A 1 16 ? 3.584  5.558   -9.473  1.00 36.98  ? 16  THR A CG2 1 
ATOM   126 N N   . THR A 1 17 ? 2.431  8.946   -10.992 1.00 40.08  ? 17  THR A N   1 
ATOM   127 C CA  . THR A 1 17 ? 3.132  10.225  -11.069 1.00 40.08  ? 17  THR A CA  1 
ATOM   128 C C   . THR A 1 17 ? 3.143  10.956  -9.735  1.00 39.56  ? 17  THR A C   1 
ATOM   129 O O   . THR A 1 17 ? 2.378  10.638  -8.830  1.00 40.61  ? 17  THR A O   1 
ATOM   130 C CB  . THR A 1 17 ? 2.516  11.158  -12.128 1.00 30.65  ? 17  THR A CB  1 
ATOM   131 O OG1 . THR A 1 17 ? 1.109  11.277  -11.899 1.00 48.32  ? 17  THR A OG1 1 
ATOM   132 C CG2 . THR A 1 17 ? 2.761  10.620  -13.526 1.00 33.16  ? 17  THR A CG2 1 
ATOM   133 N N   . THR A 1 18 ? 4.028  11.937  -9.624  1.00 35.43  ? 18  THR A N   1 
ATOM   134 C CA  . THR A 1 18 ? 4.125  12.737  -8.421  1.00 31.69  ? 18  THR A CA  1 
ATOM   135 C C   . THR A 1 18 ? 4.620  14.122  -8.804  1.00 35.17  ? 18  THR A C   1 
ATOM   136 O O   . THR A 1 18 ? 5.359  14.279  -9.774  1.00 42.67  ? 18  THR A O   1 
ATOM   137 C CB  . THR A 1 18 ? 5.068  12.090  -7.379  1.00 42.96  ? 18  THR A CB  1 
ATOM   138 O OG1 . THR A 1 18 ? 4.847  12.667  -6.086  1.00 40.62  ? 18  THR A OG1 1 
ATOM   139 C CG2 . THR A 1 18 ? 6.526  12.277  -7.771  1.00 38.45  ? 18  THR A CG2 1 
ATOM   140 N N   . GLU A 1 19 ? 4.182  15.131  -8.063  1.00 42.51  ? 19  GLU A N   1 
ATOM   141 C CA  . GLU A 1 19 ? 4.686  16.480  -8.252  1.00 37.25  ? 19  GLU A CA  1 
ATOM   142 C C   . GLU A 1 19 ? 5.796  16.726  -7.248  1.00 41.75  ? 19  GLU A C   1 
ATOM   143 O O   . GLU A 1 19 ? 5.557  16.745  -6.044  1.00 41.26  ? 19  GLU A O   1 
ATOM   144 C CB  . GLU A 1 19 ? 3.576  17.510  -8.084  1.00 37.14  ? 19  GLU A CB  1 
ATOM   145 C CG  . GLU A 1 19 ? 4.076  18.944  -8.004  1.00 50.58  ? 19  GLU A CG  1 
ATOM   146 C CD  . GLU A 1 19 ? 4.560  19.480  -9.340  1.00 51.02  ? 19  GLU A CD  1 
ATOM   147 O OE1 . GLU A 1 19 ? 4.016  19.051  -10.387 1.00 39.74  ? 19  GLU A OE1 1 
ATOM   148 O OE2 . GLU A 1 19 ? 5.478  20.335  -9.340  1.00 37.52  ? 19  GLU A OE2 1 
ATOM   149 N N   . ALA A 1 20 ? 7.013  16.903  -7.746  1.00 43.78  ? 20  ALA A N   1 
ATOM   150 C CA  . ALA A 1 20 ? 8.162  17.054  -6.873  1.00 37.14  ? 20  ALA A CA  1 
ATOM   151 C C   . ALA A 1 20 ? 8.917  18.348  -7.140  1.00 39.17  ? 20  ALA A C   1 
ATOM   152 O O   . ALA A 1 20 ? 8.975  18.837  -8.271  1.00 35.82  ? 20  ALA A O   1 
ATOM   153 C CB  . ALA A 1 20 ? 9.092  15.865  -7.025  1.00 38.97  ? 20  ALA A CB  1 
HETATM 154 N N   . XCP A 1 21 ? 9.493  18.890  -6.078  1.00 41.52  ? 21  XCP A N   1 
HETATM 155 C CB  . XCP A 1 21 ? 10.260 20.132  -6.144  1.00 34.41  ? 21  XCP A CB  1 
HETATM 156 C CG  . XCP A 1 21 ? 9.762  21.186  -5.141  1.00 38.52  ? 21  XCP A CG  1 
HETATM 157 C CD  . XCP A 1 21 ? 10.981 22.090  -4.889  1.00 27.93  ? 21  XCP A CD  1 
HETATM 158 C CE  . XCP A 1 21 ? 12.226 21.215  -5.126  1.00 25.60  ? 21  XCP A CE  1 
HETATM 159 C CA  . XCP A 1 21 ? 11.729 19.885  -5.729  1.00 31.35  ? 21  XCP A CA  1 
HETATM 160 C C   . XCP A 1 21 ? 12.559 19.407  -6.909  1.00 29.00  ? 21  XCP A C   1 
HETATM 161 O O   . XCP A 1 21 ? 12.533 20.023  -7.959  1.00 41.58  ? 21  XCP A O   1 
ATOM   162 N N   . ASP A 1 22 ? 13.290 18.307  -6.721  1.00 38.97  ? 22  ASP A N   1 
ATOM   163 C CA  . ASP A 1 22 ? 14.129 17.748  -7.778  1.00 37.65  ? 22  ASP A CA  1 
ATOM   164 C C   . ASP A 1 22 ? 13.866 16.269  -8.059  1.00 39.05  ? 22  ASP A C   1 
ATOM   165 O O   . ASP A 1 22 ? 13.036 15.635  -7.410  1.00 38.30  ? 22  ASP A O   1 
ATOM   166 C CB  . ASP A 1 22 ? 15.606 17.940  -7.428  1.00 40.58  ? 22  ASP A CB  1 
ATOM   167 C CG  . ASP A 1 22 ? 15.953 17.421  -6.045  1.00 35.05  ? 22  ASP A CG  1 
ATOM   168 O OD1 . ASP A 1 22 ? 15.085 16.797  -5.399  1.00 46.46  ? 22  ASP A OD1 1 
ATOM   169 O OD2 . ASP A 1 22 ? 17.105 17.621  -5.607  1.00 51.59  ? 22  ASP A OD2 1 
ATOM   170 N N   . ALA A 1 23 ? 14.593 15.731  -9.035  1.00 39.04  ? 23  ALA A N   1 
ATOM   171 C CA  . ALA A 1 23 ? 14.433 14.341  -9.449  1.00 37.47  ? 23  ALA A CA  1 
ATOM   172 C C   . ALA A 1 23 ? 14.800 13.363  -8.337  1.00 34.73  ? 23  ALA A C   1 
ATOM   173 O O   . ALA A 1 23 ? 14.068 12.408  -8.063  1.00 38.96  ? 23  ALA A O   1 
ATOM   174 C CB  . ALA A 1 23 ? 15.278 14.067  -10.691 1.00 32.58  ? 23  ALA A CB  1 
HETATM 175 N N   . XCP A 1 24 ? 15.938 13.609  -7.702  1.00 38.00  ? 24  XCP A N   1 
HETATM 176 C CB  . XCP A 1 24 ? 16.420 12.755  -6.610  1.00 32.00  ? 24  XCP A CB  1 
HETATM 177 C CG  . XCP A 1 24 ? 17.929 12.510  -6.729  1.00 34.86  ? 24  XCP A CG  1 
HETATM 178 C CD  . XCP A 1 24 ? 18.377 12.111  -5.307  1.00 31.90  ? 24  XCP A CD  1 
HETATM 179 C CE  . XCP A 1 24 ? 17.357 12.735  -4.339  1.00 28.06  ? 24  XCP A CE  1 
HETATM 180 C CA  . XCP A 1 24 ? 16.252 13.376  -5.199  1.00 28.77  ? 24  XCP A CA  1 
HETATM 181 C C   . XCP A 1 24 ? 14.879 13.122  -4.602  1.00 32.56  ? 24  XCP A C   1 
HETATM 182 O O   . XCP A 1 24 ? 14.567 11.998  -4.246  1.00 36.62  ? 24  XCP A O   1 
ATOM   183 N N   . THR A 1 25 ? 14.074 14.177  -4.500  1.00 37.16  ? 25  THR A N   1 
ATOM   184 C CA  . THR A 1 25 ? 12.726 14.086  -3.947  1.00 31.73  ? 25  THR A CA  1 
ATOM   185 C C   . THR A 1 25 ? 11.886 12.990  -4.594  1.00 35.05  ? 25  THR A C   1 
ATOM   186 O O   . THR A 1 25 ? 11.368 12.111  -3.909  1.00 41.43  ? 25  THR A O   1 
ATOM   187 C CB  . THR A 1 25 ? 11.980 15.418  -4.096  1.00 36.40  ? 25  THR A CB  1 
ATOM   188 O OG1 . THR A 1 25 ? 12.765 16.473  -3.529  1.00 46.58  ? 25  THR A OG1 1 
ATOM   189 C CG2 . THR A 1 25 ? 10.636 15.355  -3.391  1.00 36.75  ? 25  THR A CG2 1 
ATOM   190 N N   . ALA A 1 26 ? 11.753 13.045  -5.913  1.00 35.90  ? 26  ALA A N   1 
ATOM   191 C CA  . ALA A 1 26 ? 10.925 12.084  -6.632  1.00 35.07  ? 26  ALA A CA  1 
ATOM   192 C C   . ALA A 1 26 ? 11.478 10.665  -6.518  1.00 31.61  ? 26  ALA A C   1 
ATOM   193 O O   . ALA A 1 26 ? 10.720 9.717   -6.333  1.00 38.76  ? 26  ALA A O   1 
ATOM   194 C CB  . ALA A 1 26 ? 10.791 12.492  -8.101  1.00 36.16  ? 26  ALA A CB  1 
ATOM   195 N N   . GLU A 1 27 ? 12.798 10.517  -6.624  1.00 35.47  ? 27  GLU A N   1 
ATOM   196 C CA  . GLU A 1 27 ? 13.416 9.195   -6.527  1.00 34.82  ? 27  GLU A CA  1 
ATOM   197 C C   . GLU A 1 27 ? 13.252 8.590   -5.135  1.00 44.27  ? 27  GLU A C   1 
ATOM   198 O O   . GLU A 1 27 ? 12.794 7.460   -4.994  1.00 37.64  ? 27  GLU A O   1 
ATOM   199 C CB  . GLU A 1 27 ? 14.902 9.252   -6.881  1.00 29.90  ? 27  GLU A CB  1 
ATOM   200 C CG  . GLU A 1 27 ? 15.587 7.893   -6.797  1.00 33.47  ? 27  GLU A CG  1 
ATOM   201 C CD  . GLU A 1 27 ? 17.095 7.984   -6.873  1.00 34.28  ? 27  GLU A CD  1 
ATOM   202 O OE1 . GLU A 1 27 ? 17.619 9.106   -7.002  1.00 36.16  ? 27  GLU A OE1 1 
ATOM   203 O OE2 . GLU A 1 27 ? 17.757 6.930   -6.799  1.00 45.18  ? 27  GLU A OE2 1 
HETATM 204 N N   . B3K A 1 28 ? 13.629 9.348   -4.112  1.00 37.01  ? 28  B3K A N   1 
HETATM 205 C CB  . B3K A 1 28 ? 13.523 8.884   -2.743  1.00 35.89  ? 28  B3K A CB  1 
HETATM 206 C CG  . B3K A 1 28 ? 14.824 9.233   -2.023  1.00 31.03  ? 28  B3K A CG  1 
HETATM 207 C CD  . B3K A 1 28 ? 16.018 8.755   -2.846  1.00 41.72  ? 28  B3K A CD  1 
HETATM 208 C CE  . B3K A 1 28 ? 17.345 9.378   -2.426  1.00 33.68  ? 28  B3K A CE  1 
HETATM 209 C CF  . B3K A 1 28 ? 18.508 8.513   -2.909  1.00 39.05  ? 28  B3K A CF  1 
HETATM 210 N NZ  . B3K A 1 28 ? 19.780 9.125   -2.570  1.00 49.05  ? 28  B3K A NZ  1 
HETATM 211 C CA  . B3K A 1 28 ? 12.368 9.591   -2.049  1.00 33.76  ? 28  B3K A CA  1 
HETATM 212 C C   . B3K A 1 28 ? 11.032 8.894   -2.213  1.00 40.82  ? 28  B3K A C   1 
HETATM 213 O O   . B3K A 1 28 ? 10.810 7.810   -1.694  1.00 39.02  ? 28  B3K A O   1 
ATOM   214 N N   . VAL A 1 29 ? 10.138 9.543   -2.950  1.00 39.30  ? 29  VAL A N   1 
ATOM   215 C CA  . VAL A 1 29 ? 8.795  9.035   -3.222  1.00 36.74  ? 29  VAL A CA  1 
ATOM   216 C C   . VAL A 1 29 ? 8.733  7.627   -3.808  1.00 37.96  ? 29  VAL A C   1 
ATOM   217 O O   . VAL A 1 29 ? 8.121  6.732   -3.227  1.00 48.12  ? 29  VAL A O   1 
ATOM   218 C CB  . VAL A 1 29 ? 8.055  9.987   -4.183  1.00 37.99  ? 29  VAL A CB  1 
ATOM   219 C CG1 . VAL A 1 29 ? 6.677  9.446   -4.527  1.00 39.44  ? 29  VAL A CG1 1 
ATOM   220 C CG2 . VAL A 1 29 ? 7.952  11.367  -3.566  1.00 34.53  ? 29  VAL A CG2 1 
ATOM   221 N N   . PHE A 1 30 ? 9.367  7.436   -4.959  1.00 41.38  ? 30  PHE A N   1 
ATOM   222 C CA  . PHE A 1 30 ? 9.196  6.211   -5.731  1.00 29.59  ? 30  PHE A CA  1 
ATOM   223 C C   . PHE A 1 30 ? 9.902  5.007   -5.120  1.00 36.62  ? 30  PHE A C   1 
ATOM   224 O O   . PHE A 1 30 ? 9.297  3.952   -4.929  1.00 45.57  ? 30  PHE A O   1 
ATOM   225 C CB  . PHE A 1 30 ? 9.680  6.439   -7.160  1.00 31.55  ? 30  PHE A CB  1 
ATOM   226 C CG  . PHE A 1 30 ? 8.828  7.402   -7.934  1.00 38.19  ? 30  PHE A CG  1 
ATOM   227 C CD1 . PHE A 1 30 ? 7.489  7.568   -7.618  1.00 28.43  ? 30  PHE A CD1 1 
ATOM   228 C CD2 . PHE A 1 30 ? 9.364  8.145   -8.974  1.00 36.74  ? 30  PHE A CD2 1 
ATOM   229 C CE1 . PHE A 1 30 ? 6.703  8.455   -8.327  1.00 31.36  ? 30  PHE A CE1 1 
ATOM   230 C CE2 . PHE A 1 30 ? 8.581  9.030   -9.686  1.00 28.74  ? 30  PHE A CE2 1 
ATOM   231 C CZ  . PHE A 1 30 ? 7.251  9.185   -9.364  1.00 28.45  ? 30  PHE A CZ  1 
HETATM 232 N N   . B3K A 1 31 ? 11.177 5.167   -4.816  1.00 44.10  ? 31  B3K A N   1 
HETATM 233 C CB  . B3K A 1 31 ? 11.964 4.104   -4.230  1.00 38.84  ? 31  B3K A CB  1 
HETATM 234 C CG  . B3K A 1 31 ? 13.419 4.467   -4.501  1.00 37.98  ? 31  B3K A CG  1 
HETATM 235 C CD  . B3K A 1 31 ? 14.353 3.298   -4.769  1.00 35.01  ? 31  B3K A CD  1 
HETATM 236 C CE  . B3K A 1 31 ? 15.363 3.729   -5.825  1.00 48.94  ? 31  B3K A CE  1 
HETATM 237 C CF  . B3K A 1 31 ? 16.779 3.261   -5.516  1.00 58.03  ? 31  B3K A CF  1 
HETATM 238 N NZ  . B3K A 1 31 ? 17.615 3.559   -6.665  1.00 58.58  ? 31  B3K A NZ  1 
HETATM 239 C CA  . B3K A 1 31 ? 11.795 4.157   -2.722  1.00 37.08  ? 31  B3K A CA  1 
HETATM 240 C C   . B3K A 1 31 ? 10.525 3.584   -2.129  1.00 41.95  ? 31  B3K A C   1 
HETATM 241 O O   . B3K A 1 31 ? 10.221 2.412   -2.278  1.00 42.98  ? 31  B3K A O   1 
ATOM   242 N N   . GLN A 1 32 ? 9.781  4.448   -1.444  1.00 47.34  ? 32  GLN A N   1 
ATOM   243 C CA  . GLN A 1 32 ? 8.519  4.090   -0.794  1.00 53.00  ? 32  GLN A CA  1 
ATOM   244 C C   . GLN A 1 32 ? 7.399  3.536   -1.669  1.00 54.39  ? 32  GLN A C   1 
ATOM   245 O O   . GLN A 1 32 ? 6.673  2.640   -1.235  1.00 53.79  ? 32  GLN A O   1 
ATOM   246 C CB  . GLN A 1 32 ? 7.996  5.309   -0.033  1.00 49.12  ? 32  GLN A CB  1 
ATOM   247 C CG  . GLN A 1 32 ? 8.946  5.746   1.064   1.00 68.37  ? 32  GLN A CG  1 
ATOM   248 C CD  . GLN A 1 32 ? 8.577  7.068   1.702   1.00 72.92  ? 32  GLN A CD  1 
ATOM   249 O OE1 . GLN A 1 32 ? 7.434  7.524   1.619   1.00 61.12  ? 32  GLN A OE1 1 
ATOM   250 N NE2 . GLN A 1 32 ? 9.555  7.698   2.343   1.00 62.89  ? 32  GLN A NE2 1 
ATOM   251 N N   . TYR A 1 33 ? 7.234  4.056   -2.880  1.00 47.78  ? 33  TYR A N   1 
ATOM   252 C CA  . TYR A 1 33 ? 6.094  3.633   -3.687  1.00 42.20  ? 33  TYR A CA  1 
ATOM   253 C C   . TYR A 1 33 ? 6.268  2.199   -4.179  1.00 44.12  ? 33  TYR A C   1 
ATOM   254 O O   . TYR A 1 33 ? 5.329  1.405   -4.147  1.00 43.74  ? 33  TYR A O   1 
ATOM   255 C CB  . TYR A 1 33 ? 5.867  4.572   -4.873  1.00 38.85  ? 33  TYR A CB  1 
ATOM   256 C CG  . TYR A 1 33 ? 4.551  4.307   -5.573  1.00 46.94  ? 33  TYR A CG  1 
ATOM   257 C CD1 . TYR A 1 33 ? 4.435  3.304   -6.532  1.00 41.97  ? 33  TYR A CD1 1 
ATOM   258 C CD2 . TYR A 1 33 ? 3.419  5.046   -5.261  1.00 52.72  ? 33  TYR A CD2 1 
ATOM   259 C CE1 . TYR A 1 33 ? 3.232  3.050   -7.159  1.00 34.87  ? 33  TYR A CE1 1 
ATOM   260 C CE2 . TYR A 1 33 ? 2.211  4.801   -5.888  1.00 52.88  ? 33  TYR A CE2 1 
ATOM   261 C CZ  . TYR A 1 33 ? 2.124  3.803   -6.836  1.00 41.78  ? 33  TYR A CZ  1 
ATOM   262 O OH  . TYR A 1 33 ? 0.924  3.559   -7.460  1.00 56.15  ? 33  TYR A OH  1 
ATOM   263 N N   . ALA A 1 34 ? 7.469  1.870   -4.642  1.00 49.17  ? 34  ALA A N   1 
ATOM   264 C CA  . ALA A 1 34 ? 7.746  0.527   -5.135  1.00 43.27  ? 34  ALA A CA  1 
ATOM   265 C C   . ALA A 1 34 ? 7.845  -0.455  -3.976  1.00 48.34  ? 34  ALA A C   1 
ATOM   266 O O   . ALA A 1 34 ? 7.453  -1.616  -4.094  1.00 55.94  ? 34  ALA A O   1 
ATOM   267 C CB  . ALA A 1 34 ? 9.025  0.516   -5.956  1.00 38.03  ? 34  ALA A CB  1 
HETATM 268 N N   . XCP A 1 35 ? 8.375  0.024   -2.855  1.00 57.18  ? 35  XCP A N   1 
HETATM 269 C CB  . XCP A 1 35 ? 8.533  -0.809  -1.655  1.00 49.28  ? 35  XCP A CB  1 
HETATM 270 C CG  . XCP A 1 35 ? 9.985  -0.822  -1.156  1.00 55.13  ? 35  XCP A CG  1 
HETATM 271 C CD  . XCP A 1 35 ? 9.881  -1.253  0.320   1.00 45.60  ? 35  XCP A CD  1 
HETATM 272 C CE  . XCP A 1 35 ? 8.484  -0.823  0.800   1.00 41.76  ? 35  XCP A CE  1 
HETATM 273 C CA  . XCP A 1 35 ? 7.723  -0.300  -0.433  1.00 49.26  ? 35  XCP A CA  1 
HETATM 274 C C   . XCP A 1 35 ? 6.275  -0.770  -0.459  1.00 45.15  ? 35  XCP A C   1 
HETATM 275 O O   . XCP A 1 35 ? 5.997  -1.916  -0.149  1.00 52.55  ? 35  XCP A O   1 
ATOM   276 N N   . ASP A 1 36 ? 5.367  0.130   -0.833  1.00 44.54  ? 36  ASP A N   1 
ATOM   277 C CA  . ASP A 1 36 ? 3.943  -0.181  -0.903  1.00 46.09  ? 36  ASP A CA  1 
ATOM   278 C C   . ASP A 1 36 ? 3.638  -1.385  -1.791  1.00 53.25  ? 36  ASP A C   1 
ATOM   279 O O   . ASP A 1 36 ? 2.645  -2.083  -1.582  1.00 69.75  ? 36  ASP A O   1 
ATOM   280 C CB  . ASP A 1 36 ? 3.156  1.027   -1.412  1.00 42.16  ? 36  ASP A CB  1 
ATOM   281 C CG  . ASP A 1 36 ? 3.238  2.211   -0.483  1.00 44.48  ? 36  ASP A CG  1 
ATOM   282 O OD1 . ASP A 1 36 ? 3.313  2.003   0.748   1.00 55.37  ? 36  ASP A OD1 1 
ATOM   283 O OD2 . ASP A 1 36 ? 3.226  3.355   -0.982  1.00 55.17  ? 36  ASP A OD2 1 
ATOM   284 N N   . ASN A 1 37 ? 4.484  -1.628  -2.784  1.00 50.50  ? 37  ASN A N   1 
ATOM   285 C CA  . ASN A 1 37 ? 4.233  -2.716  -3.715  1.00 46.66  ? 37  ASN A CA  1 
ATOM   286 C C   . ASN A 1 37 ? 5.270  -3.831  -3.618  1.00 46.19  ? 37  ASN A C   1 
ATOM   287 O O   . ASN A 1 37 ? 5.406  -4.644  -4.530  1.00 51.47  ? 37  ASN A O   1 
ATOM   288 C CB  . ASN A 1 37 ? 4.165  -2.177  -5.141  1.00 48.54  ? 37  ASN A CB  1 
ATOM   289 C CG  . ASN A 1 37 ? 3.043  -1.180  -5.326  1.00 49.80  ? 37  ASN A CG  1 
ATOM   290 O OD1 . ASN A 1 37 ? 1.881  -1.559  -5.477  1.00 59.91  ? 37  ASN A OD1 1 
ATOM   291 N ND2 . ASN A 1 37 ? 3.382  0.104   -5.309  1.00 57.16  ? 37  ASN A ND2 1 
ATOM   292 N N   . GLY A 1 38 ? 5.988  -3.869  -2.501  1.00 47.11  ? 38  GLY A N   1 
ATOM   293 C CA  . GLY A 1 38 ? 6.873  -4.979  -2.198  1.00 45.07  ? 38  GLY A CA  1 
ATOM   294 C C   . GLY A 1 38 ? 7.963  -5.213  -3.220  1.00 50.70  ? 38  GLY A C   1 
ATOM   295 O O   . GLY A 1 38 ? 8.308  -6.353  -3.531  1.00 53.74  ? 38  GLY A O   1 
ATOM   296 N N   . VAL A 1 39 ? 8.506  -4.127  -3.755  1.00 59.93  ? 39  VAL A N   1 
ATOM   297 C CA  . VAL A 1 39 ? 9.626  -4.230  -4.677  1.00 47.45  ? 39  VAL A CA  1 
ATOM   298 C C   . VAL A 1 39 ? 10.773 -3.331  -4.249  1.00 45.50  ? 39  VAL A C   1 
ATOM   299 O O   . VAL A 1 39 ? 10.604 -2.124  -4.082  1.00 49.72  ? 39  VAL A O   1 
ATOM   300 C CB  . VAL A 1 39 ? 9.218  -3.870  -6.112  1.00 36.02  ? 39  VAL A CB  1 
ATOM   301 C CG1 . VAL A 1 39 ? 10.437 -3.855  -7.015  1.00 43.27  ? 39  VAL A CG1 1 
ATOM   302 C CG2 . VAL A 1 39 ? 8.185  -4.848  -6.631  1.00 47.43  ? 39  VAL A CG2 1 
HETATM 303 N N   . XCP A 1 40 ? 11.942 -3.929  -4.074  1.00 56.84  ? 40  XCP A N   1 
HETATM 304 C CB  . XCP A 1 40 ? 13.130 -3.178  -3.662  1.00 57.12  ? 40  XCP A CB  1 
HETATM 305 C CG  . XCP A 1 40 ? 13.538 -3.358  -2.193  1.00 51.18  ? 40  XCP A CG  1 
HETATM 306 C CD  . XCP A 1 40 ? 15.028 -2.948  -2.171  1.00 50.42  ? 40  XCP A CD  1 
HETATM 307 C CE  . XCP A 1 40 ? 15.488 -2.855  -3.644  1.00 42.12  ? 40  XCP A CE  1 
HETATM 308 C CA  . XCP A 1 40 ? 14.406 -3.619  -4.418  1.00 51.30  ? 40  XCP A CA  1 
HETATM 309 C C   . XCP A 1 40 ? 14.305 -3.296  -5.901  1.00 48.70  ? 40  XCP A C   1 
HETATM 310 O O   . XCP A 1 40 ? 14.103 -2.156  -6.281  1.00 59.11  ? 40  XCP A O   1 
ATOM   311 N N   . GLY A 1 41 ? 14.449 -4.319  -6.730  1.00 45.65  ? 41  GLY A N   1 
ATOM   312 C CA  . GLY A 1 41 ? 14.377 -4.162  -8.169  1.00 50.27  ? 41  GLY A CA  1 
ATOM   313 C C   . GLY A 1 41 ? 15.539 -3.411  -8.791  1.00 43.79  ? 41  GLY A C   1 
ATOM   314 O O   . GLY A 1 41 ? 16.362 -2.820  -8.094  1.00 53.07  ? 41  GLY A O   1 
ATOM   315 N N   . GLU A 1 42 ? 15.594 -3.441  -10.119 1.00 43.42  ? 42  GLU A N   1 
ATOM   316 C CA  . GLU A 1 42 ? 16.620 -2.746  -10.884 1.00 42.98  ? 42  GLU A CA  1 
ATOM   317 C C   . GLU A 1 42 ? 16.071 -1.421  -11.402 1.00 46.74  ? 42  GLU A C   1 
ATOM   318 O O   . GLU A 1 42 ? 15.012 -1.387  -12.026 1.00 51.77  ? 42  GLU A O   1 
ATOM   319 C CB  . GLU A 1 42 ? 17.104 -3.630  -12.036 1.00 45.46  ? 42  GLU A CB  1 
ATOM   320 C CG  . GLU A 1 42 ? 17.830 -2.901  -13.149 1.00 72.56  ? 42  GLU A CG  1 
ATOM   321 C CD  . GLU A 1 42 ? 18.527 -3.856  -14.103 1.00 79.57  ? 42  GLU A CD  1 
ATOM   322 O OE1 . GLU A 1 42 ? 19.022 -4.903  -13.636 1.00 86.92  ? 42  GLU A OE1 1 
ATOM   323 O OE2 . GLU A 1 42 ? 18.575 -3.565  -15.317 1.00 81.00  ? 42  GLU A OE2 1 
ATOM   324 N N   . TRP A 1 43 ? 16.795 -0.333  -11.144 1.00 45.23  ? 43  TRP A N   1 
ATOM   325 C CA  . TRP A 1 43 ? 16.287 1.012   -11.417 1.00 34.85  ? 43  TRP A CA  1 
ATOM   326 C C   . TRP A 1 43 ? 17.021 1.755   -12.531 1.00 35.70  ? 43  TRP A C   1 
ATOM   327 O O   . TRP A 1 43 ? 18.246 1.706   -12.622 1.00 46.21  ? 43  TRP A O   1 
ATOM   328 C CB  . TRP A 1 43 ? 16.348 1.853   -10.143 1.00 35.70  ? 43  TRP A CB  1 
ATOM   329 C CG  . TRP A 1 43 ? 15.349 1.447   -9.116  1.00 44.71  ? 43  TRP A CG  1 
ATOM   330 C CD1 . TRP A 1 43 ? 15.398 0.342   -8.320  1.00 44.40  ? 43  TRP A CD1 1 
ATOM   331 C CD2 . TRP A 1 43 ? 14.152 2.145   -8.764  1.00 38.69  ? 43  TRP A CD2 1 
ATOM   332 N NE1 . TRP A 1 43 ? 14.301 0.306   -7.497  1.00 41.17  ? 43  TRP A NE1 1 
ATOM   333 C CE2 . TRP A 1 43 ? 13.519 1.403   -7.747  1.00 38.96  ? 43  TRP A CE2 1 
ATOM   334 C CE3 . TRP A 1 43 ? 13.549 3.326   -9.207  1.00 37.93  ? 43  TRP A CE3 1 
ATOM   335 C CZ2 . TRP A 1 43 ? 12.316 1.797   -7.174  1.00 39.82  ? 43  TRP A CZ2 1 
ATOM   336 C CZ3 . TRP A 1 43 ? 12.356 3.718   -8.636  1.00 33.13  ? 43  TRP A CZ3 1 
ATOM   337 C CH2 . TRP A 1 43 ? 11.752 2.957   -7.630  1.00 40.66  ? 43  TRP A CH2 1 
ATOM   338 N N   . THR A 1 44 ? 16.261 2.447   -13.375 1.00 34.36  ? 44  THR A N   1 
ATOM   339 C CA  . THR A 1 44 ? 16.834 3.383   -14.341 1.00 38.61  ? 44  THR A CA  1 
ATOM   340 C C   . THR A 1 44 ? 16.029 4.683   -14.351 1.00 39.69  ? 44  THR A C   1 
ATOM   341 O O   . THR A 1 44 ? 14.857 4.698   -13.977 1.00 42.33  ? 44  THR A O   1 
ATOM   342 C CB  . THR A 1 44 ? 16.870 2.810   -15.774 1.00 36.15  ? 44  THR A CB  1 
ATOM   343 O OG1 . THR A 1 44 ? 15.536 2.676   -16.279 1.00 42.58  ? 44  THR A OG1 1 
ATOM   344 C CG2 . THR A 1 44 ? 17.567 1.460   -15.806 1.00 41.22  ? 44  THR A CG2 1 
ATOM   345 N N   . TYR A 1 45 ? 16.659 5.775   -14.769 1.00 33.69  ? 45  TYR A N   1 
ATOM   346 C CA  . TYR A 1 45 ? 15.963 7.053   -14.887 1.00 33.03  ? 45  TYR A CA  1 
ATOM   347 C C   . TYR A 1 45 ? 16.123 7.621   -16.293 1.00 35.78  ? 45  TYR A C   1 
ATOM   348 O O   . TYR A 1 45 ? 17.134 7.387   -16.959 1.00 32.57  ? 45  TYR A O   1 
ATOM   349 C CB  . TYR A 1 45 ? 16.480 8.048   -13.846 1.00 33.68  ? 45  TYR A CB  1 
ATOM   350 C CG  . TYR A 1 45 ? 15.926 9.451   -13.985 1.00 32.97  ? 45  TYR A CG  1 
ATOM   351 C CD1 . TYR A 1 45 ? 14.599 9.728   -13.688 1.00 33.69  ? 45  TYR A CD1 1 
ATOM   352 C CD2 . TYR A 1 45 ? 16.734 10.499  -14.398 1.00 33.77  ? 45  TYR A CD2 1 
ATOM   353 C CE1 . TYR A 1 45 ? 14.089 11.008  -13.799 1.00 30.05  ? 45  TYR A CE1 1 
ATOM   354 C CE2 . TYR A 1 45 ? 16.230 11.783  -14.517 1.00 40.51  ? 45  TYR A CE2 1 
ATOM   355 C CZ  . TYR A 1 45 ? 14.907 12.031  -14.217 1.00 28.17  ? 45  TYR A CZ  1 
ATOM   356 O OH  . TYR A 1 45 ? 14.407 13.309  -14.336 1.00 34.20  ? 45  TYR A OH  1 
ATOM   357 N N   . ASP A 1 46 ? 15.119 8.356   -16.751 1.00 35.43  ? 46  ASP A N   1 
ATOM   358 C CA  . ASP A 1 46 ? 15.191 8.973   -18.067 1.00 32.67  ? 46  ASP A CA  1 
ATOM   359 C C   . ASP A 1 46 ? 14.937 10.462  -17.976 1.00 34.83  ? 46  ASP A C   1 
ATOM   360 O O   . ASP A 1 46 ? 13.796 10.906  -17.847 1.00 34.93  ? 46  ASP A O   1 
ATOM   361 C CB  . ASP A 1 46 ? 14.197 8.329   -19.029 1.00 40.73  ? 46  ASP A CB  1 
ATOM   362 C CG  . ASP A 1 46 ? 14.217 8.978   -20.395 1.00 36.75  ? 46  ASP A CG  1 
ATOM   363 O OD1 . ASP A 1 46 ? 15.236 8.838   -21.104 1.00 35.60  ? 46  ASP A OD1 1 
ATOM   364 O OD2 . ASP A 1 46 ? 13.216 9.627   -20.759 1.00 46.08  ? 46  ASP A OD2 1 
ATOM   365 N N   . ASP A 1 47 ? 16.016 11.231  -18.050 1.00 38.12  ? 47  ASP A N   1 
ATOM   366 C CA  . ASP A 1 47 ? 15.946 12.676  -17.897 1.00 38.56  ? 47  ASP A CA  1 
ATOM   367 C C   . ASP A 1 47 ? 14.986 13.339  -18.894 1.00 41.29  ? 47  ASP A C   1 
ATOM   368 O O   . ASP A 1 47 ? 14.307 14.306  -18.554 1.00 41.55  ? 47  ASP A O   1 
ATOM   369 C CB  . ASP A 1 47 ? 17.348 13.273  -18.033 1.00 32.92  ? 47  ASP A CB  1 
ATOM   370 C CG  . ASP A 1 47 ? 17.359 14.772  -17.860 1.00 37.44  ? 47  ASP A CG  1 
ATOM   371 O OD1 . ASP A 1 47 ? 17.107 15.244  -16.731 1.00 54.18  ? 47  ASP A OD1 1 
ATOM   372 O OD2 . ASP A 1 47 ? 17.626 15.480  -18.854 1.00 54.63  ? 47  ASP A OD2 1 
ATOM   373 N N   . ALA A 1 48 ? 14.924 12.808  -20.114 1.00 37.75  ? 48  ALA A N   1 
ATOM   374 C CA  . ALA A 1 48 ? 14.119 13.406  -21.177 1.00 33.04  ? 48  ALA A CA  1 
ATOM   375 C C   . ALA A 1 48 ? 12.640 13.444  -20.824 1.00 33.62  ? 48  ALA A C   1 
ATOM   376 O O   . ALA A 1 48 ? 11.929 14.379  -21.180 1.00 41.57  ? 48  ALA A O   1 
ATOM   377 C CB  . ALA A 1 48 ? 14.322 12.647  -22.485 1.00 32.99  ? 48  ALA A CB  1 
ATOM   378 N N   . THR A 1 49 ? 12.182 12.419  -20.122 1.00 38.39  ? 49  THR A N   1 
ATOM   379 C CA  . THR A 1 49 ? 10.773 12.301  -19.799 1.00 29.07  ? 49  THR A CA  1 
ATOM   380 C C   . THR A 1 49 ? 10.527 12.397  -18.299 1.00 40.41  ? 49  THR A C   1 
ATOM   381 O O   . THR A 1 49 ? 9.391  12.258  -17.844 1.00 46.89  ? 49  THR A O   1 
ATOM   382 C CB  . THR A 1 49 ? 10.198 10.973  -20.313 1.00 36.04  ? 49  THR A CB  1 
ATOM   383 O OG1 . THR A 1 49 ? 10.948 9.880   -19.764 1.00 32.81  ? 49  THR A OG1 1 
ATOM   384 C CG2 . THR A 1 49 ? 10.283 10.919  -21.828 1.00 34.00  ? 49  THR A CG2 1 
ATOM   385 N N   . LYS A 1 50 ? 11.593 12.635  -17.539 1.00 37.93  ? 50  LYS A N   1 
ATOM   386 C CA  . LYS A 1 50 ? 11.505 12.699  -16.082 1.00 32.71  ? 50  LYS A CA  1 
ATOM   387 C C   . LYS A 1 50 ? 10.824 11.452  -15.538 1.00 31.93  ? 50  LYS A C   1 
ATOM   388 O O   . LYS A 1 50 ? 9.956  11.533  -14.671 1.00 37.12  ? 50  LYS A O   1 
ATOM   389 C CB  . LYS A 1 50 ? 10.755 13.955  -15.634 1.00 34.00  ? 50  LYS A CB  1 
ATOM   390 C CG  . LYS A 1 50 ? 11.551 15.234  -15.770 1.00 34.02  ? 50  LYS A CG  1 
ATOM   391 C CD  . LYS A 1 50 ? 10.758 16.415  -15.245 1.00 34.18  ? 50  LYS A CD  1 
ATOM   392 C CE  . LYS A 1 50 ? 11.610 17.673  -15.168 1.00 36.58  ? 50  LYS A CE  1 
ATOM   393 N NZ  . LYS A 1 50 ? 12.036 18.151  -16.509 1.00 42.59  ? 50  LYS A NZ  1 
ATOM   394 N N   . THR A 1 51 ? 11.226 10.300  -16.062 1.00 32.19  ? 51  THR A N   1 
ATOM   395 C CA  . THR A 1 51 ? 10.575 9.042   -15.737 1.00 30.43  ? 51  THR A CA  1 
ATOM   396 C C   . THR A 1 51 ? 11.550 8.025   -15.156 1.00 38.18  ? 51  THR A C   1 
ATOM   397 O O   . THR A 1 51 ? 12.612 7.772   -15.724 1.00 34.35  ? 51  THR A O   1 
ATOM   398 C CB  . THR A 1 51 ? 9.902  8.430   -16.980 1.00 36.90  ? 51  THR A CB  1 
ATOM   399 O OG1 . THR A 1 51 ? 8.967  9.365   -17.528 1.00 36.29  ? 51  THR A OG1 1 
ATOM   400 C CG2 . THR A 1 51 ? 9.178  7.143   -16.622 1.00 34.02  ? 51  THR A CG2 1 
ATOM   401 N N   . PHE A 1 52 ? 11.182 7.455   -14.011 1.00 38.52  ? 52  PHE A N   1 
ATOM   402 C CA  . PHE A 1 52 ? 11.929 6.350   -13.429 1.00 28.75  ? 52  PHE A CA  1 
ATOM   403 C C   . PHE A 1 52 ? 11.300 5.023   -13.848 1.00 38.71  ? 52  PHE A C   1 
ATOM   404 O O   . PHE A 1 52 ? 10.086 4.935   -14.040 1.00 36.48  ? 52  PHE A O   1 
ATOM   405 C CB  . PHE A 1 52 ? 11.958 6.444   -11.903 1.00 25.62  ? 52  PHE A CB  1 
ATOM   406 C CG  . PHE A 1 52 ? 12.668 7.657   -11.372 1.00 34.87  ? 52  PHE A CG  1 
ATOM   407 C CD1 . PHE A 1 52 ? 11.994 8.859   -11.217 1.00 35.69  ? 52  PHE A CD1 1 
ATOM   408 C CD2 . PHE A 1 52 ? 14.002 7.586   -10.992 1.00 30.57  ? 52  PHE A CD2 1 
ATOM   409 C CE1 . PHE A 1 52 ? 12.643 9.974   -10.717 1.00 33.13  ? 52  PHE A CE1 1 
ATOM   410 C CE2 . PHE A 1 52 ? 14.660 8.697   -10.490 1.00 30.43  ? 52  PHE A CE2 1 
ATOM   411 C CZ  . PHE A 1 52 ? 13.982 9.894   -10.352 1.00 33.55  ? 52  PHE A CZ  1 
ATOM   412 N N   . THR A 1 53 ? 12.122 3.989   -13.987 1.00 39.75  ? 53  THR A N   1 
ATOM   413 C CA  . THR A 1 53 ? 11.603 2.642   -14.192 1.00 30.24  ? 53  THR A CA  1 
ATOM   414 C C   . THR A 1 53 ? 12.235 1.677   -13.203 1.00 32.84  ? 53  THR A C   1 
ATOM   415 O O   . THR A 1 53 ? 13.451 1.674   -13.012 1.00 38.35  ? 53  THR A O   1 
ATOM   416 C CB  . THR A 1 53 ? 11.856 2.131   -15.621 1.00 33.55  ? 53  THR A CB  1 
ATOM   417 O OG1 . THR A 1 53 ? 11.263 3.029   -16.566 1.00 42.92  ? 53  THR A OG1 1 
ATOM   418 C CG2 . THR A 1 53 ? 11.246 0.747   -15.801 1.00 31.43  ? 53  THR A CG2 1 
ATOM   419 N N   . VAL A 1 54 ? 11.402 0.866   -12.560 1.00 37.92  ? 54  VAL A N   1 
ATOM   420 C CA  . VAL A 1 54 ? 11.911 -0.188  -11.697 1.00 37.53  ? 54  VAL A CA  1 
ATOM   421 C C   . VAL A 1 54 ? 11.444 -1.540  -12.220 1.00 38.33  ? 54  VAL A C   1 
ATOM   422 O O   . VAL A 1 54 ? 10.280 -1.713  -12.583 1.00 42.23  ? 54  VAL A O   1 
ATOM   423 C CB  . VAL A 1 54 ? 11.473 0.003   -10.223 1.00 34.96  ? 54  VAL A CB  1 
ATOM   424 C CG1 . VAL A 1 54 ? 9.965  0.132   -10.110 1.00 27.05  ? 54  VAL A CG1 1 
ATOM   425 C CG2 . VAL A 1 54 ? 11.987 -1.135  -9.361  1.00 41.95  ? 54  VAL A CG2 1 
ATOM   426 N N   . THR A 1 55 ? 12.372 -2.487  -12.287 1.00 41.98  ? 55  THR A N   1 
ATOM   427 C CA  . THR A 1 55 ? 12.056 -3.830  -12.751 1.00 43.77  ? 55  THR A CA  1 
ATOM   428 C C   . THR A 1 55 ? 12.362 -4.866  -11.678 1.00 49.65  ? 55  THR A C   1 
ATOM   429 O O   . THR A 1 55 ? 13.478 -4.940  -11.167 1.00 51.71  ? 55  THR A O   1 
ATOM   430 C CB  . THR A 1 55 ? 12.830 -4.182  -14.024 1.00 31.26  ? 55  THR A CB  1 
ATOM   431 O OG1 . THR A 1 55 ? 12.374 -3.355  -15.101 1.00 52.79  ? 55  THR A OG1 1 
ATOM   432 C CG2 . THR A 1 55 ? 12.611 -5.639  -14.387 1.00 47.15  ? 55  THR A CG2 1 
ATOM   433 N N   . GLU A 1 56 ? 11.358 -5.662  -11.337 1.00 56.56  ? 56  GLU A N   1 
ATOM   434 C CA  . GLU A 1 56 ? 11.526 -6.692  -10.326 1.00 49.48  ? 56  GLU A CA  1 
ATOM   435 C C   . GLU A 1 56 ? 12.207 -7.910  -10.924 1.00 54.45  ? 56  GLU A C   1 
ATOM   436 O O   . GLU A 1 56 ? 11.954 -8.266  -12.075 1.00 55.41  ? 56  GLU A O   1 
ATOM   437 C CB  . GLU A 1 56 ? 10.178 -7.082  -9.723  1.00 42.05  ? 56  GLU A CB  1 
ATOM   438 C CG  . GLU A 1 56 ? 10.295 -7.745  -8.370  1.00 53.40  ? 56  GLU A CG  1 
ATOM   439 C CD  . GLU A 1 56 ? 8.958  -8.138  -7.789  1.00 65.86  ? 56  GLU A CD  1 
ATOM   440 O OE1 . GLU A 1 56 ? 7.925  -7.891  -8.451  1.00 59.52  ? 56  GLU A OE1 1 
ATOM   441 O OE2 . GLU A 1 56 ? 8.943  -8.682  -6.661  1.00 65.97  ? 56  GLU A OE2 1 
HETATM 442 N N   . NH2 A 1 57 ? 13.077 -8.540  -10.140 1.00 51.98  ? 57  NH2 A N   1 
HETATM 443 S S   . SO4 B 2 .  ? 18.864 5.541   -9.851  1.00 115.38 ? 101 SO4 A S   1 
HETATM 444 O O1  . SO4 B 2 .  ? 17.431 5.789   -9.714  1.00 75.16  ? 101 SO4 A O1  1 
HETATM 445 O O2  . SO4 B 2 .  ? 19.267 5.799   -11.233 1.00 64.46  ? 101 SO4 A O2  1 
HETATM 446 O O3  . SO4 B 2 .  ? 19.152 4.151   -9.498  1.00 75.29  ? 101 SO4 A O3  1 
HETATM 447 O O4  . SO4 B 2 .  ? 19.606 6.430   -8.958  1.00 69.50  ? 101 SO4 A O4  1 
HETATM 448 S S   . SO4 C 2 .  ? 5.254  19.129  -16.111 1.00 95.50  ? 102 SO4 A S   1 
HETATM 449 O O1  . SO4 C 2 .  ? 4.128  18.259  -16.445 1.00 102.45 ? 102 SO4 A O1  1 
HETATM 450 O O2  . SO4 C 2 .  ? 5.375  20.159  -17.140 1.00 97.00  ? 102 SO4 A O2  1 
HETATM 451 O O3  . SO4 C 2 .  ? 5.016  19.753  -14.811 1.00 72.23  ? 102 SO4 A O3  1 
HETATM 452 O O4  . SO4 C 2 .  ? 6.490  18.351  -16.045 1.00 70.23  ? 102 SO4 A O4  1 
HETATM 453 C C1  . GOL D 3 .  ? 12.025 -7.561  -5.072  1.00 62.28  ? 103 GOL A C1  1 
HETATM 454 O O1  . GOL D 3 .  ? 12.268 -7.268  -3.715  1.00 70.57  ? 103 GOL A O1  1 
HETATM 455 C C2  . GOL D 3 .  ? 13.237 -7.127  -5.887  1.00 57.38  ? 103 GOL A C2  1 
HETATM 456 O O2  . GOL D 3 .  ? 14.348 -6.980  -5.035  1.00 75.07  ? 103 GOL A O2  1 
HETATM 457 C C3  . GOL D 3 .  ? 13.567 -8.166  -6.948  1.00 54.13  ? 103 GOL A C3  1 
HETATM 458 O O3  . GOL D 3 .  ? 14.814 -7.848  -7.524  1.00 63.80  ? 103 GOL A O3  1 
HETATM 459 O O   . HOH E 4 .  ? 2.667  17.552  -11.215 1.00 42.89  ? 201 HOH A O   1 
HETATM 460 O O   . HOH E 4 .  ? 3.902  20.343  -12.825 1.00 43.21  ? 202 HOH A O   1 
HETATM 461 O O   . HOH E 4 .  ? 11.762 19.246  -10.494 1.00 39.37  ? 203 HOH A O   1 
HETATM 462 O O   . HOH E 4 .  ? 16.752 10.919  -21.055 1.00 37.19  ? 204 HOH A O   1 
HETATM 463 O O   . HOH E 4 .  ? 12.147 18.299  -1.786  1.00 37.88  ? 205 HOH A O   1 
HETATM 464 O O   . HOH E 4 .  ? 17.571 5.610   -18.834 1.00 37.95  ? 206 HOH A O   1 
HETATM 465 O O   . HOH E 4 .  ? 12.330 6.626   0.185   1.00 48.22  ? 207 HOH A O   1 
HETATM 466 O O   . HOH E 4 .  ? 12.660 5.545   -17.253 1.00 39.45  ? 208 HOH A O   1 
HETATM 467 O O   . HOH E 4 .  ? 21.358 8.576   -9.015  1.00 40.05  ? 209 HOH A O   1 
HETATM 468 O O   . HOH E 4 .  ? 20.449 9.826   -7.040  1.00 29.37  ? 210 HOH A O   1 
HETATM 469 O O   . HOH E 4 .  ? 11.426 5.440   2.790   1.00 53.62  ? 211 HOH A O   1 
HETATM 470 O O   . HOH E 4 .  ? 15.975 17.642  -11.066 1.00 44.69  ? 212 HOH A O   1 
HETATM 471 O O   . HOH E 4 .  ? 15.301 17.733  -13.336 1.00 39.57  ? 213 HOH A O   1 
HETATM 472 O O   . HOH E 4 .  ? 23.197 9.430   -2.008  1.00 42.12  ? 214 HOH A O   1 
HETATM 473 O O   . HOH E 4 .  ? 3.559  19.845  -20.091 1.00 49.81  ? 215 HOH A O   1 
HETATM 474 O O   . HOH E 4 .  ? 22.532 8.688   -4.711  1.00 45.57  ? 216 HOH A O   1 
HETATM 475 O O   . HOH E 4 .  ? 19.529 -0.764  -10.011 1.00 42.07  ? 217 HOH A O   1 
HETATM 476 O O   . HOH E 4 .  ? 14.406 -1.136  -14.861 1.00 41.34  ? 218 HOH A O   1 
HETATM 477 O O   . HOH E 4 .  ? 6.822  12.692  -16.266 1.00 45.33  ? 219 HOH A 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  ASP 1  1  1  ASP ASP A . n 
A 1 2  THR 2  2  2  THR THR A . n 
A 1 3  TYR 3  3  3  TYR TYR A . n 
A 1 4  LYS 4  4  4  LYS LYS A . n 
A 1 5  LEU 5  5  5  LEU LEU A . n 
A 1 6  ILE 6  6  6  ILE ILE A . n 
A 1 7  LEU 7  7  7  LEU LEU A . n 
A 1 8  ASN 8  8  8  ASN ASN A . n 
A 1 9  GLY 9  9  9  GLY GLY A . n 
A 1 10 LYS 10 10 10 LYS LYS A . n 
A 1 11 THR 11 11 11 THR THR A . n 
A 1 12 LEU 12 12 12 LEU LEU A . n 
A 1 13 LYS 13 13 13 LYS LYS A . n 
A 1 14 GLY 14 14 14 GLY GLY A . n 
A 1 15 GLU 15 15 15 GLU GLU A . n 
A 1 16 THR 16 16 16 THR THR A . n 
A 1 17 THR 17 17 17 THR THR A . n 
A 1 18 THR 18 18 18 THR THR A . n 
A 1 19 GLU 19 19 19 GLU GLU A . n 
A 1 20 ALA 20 20 20 ALA ALA A . n 
A 1 21 XCP 21 21 21 XCP ACP A . n 
A 1 22 ASP 22 22 22 ASP ASP A . n 
A 1 23 ALA 23 23 23 ALA ALA A . n 
A 1 24 XCP 24 24 24 XCP ACP A . n 
A 1 25 THR 25 25 25 THR THR A . n 
A 1 26 ALA 26 26 26 ALA ALA A . n 
A 1 27 GLU 27 27 27 GLU GLU A . n 
A 1 28 B3K 28 28 28 B3K B3K A . n 
A 1 29 VAL 29 29 29 VAL VAL A . n 
A 1 30 PHE 30 30 30 PHE PHE A . n 
A 1 31 B3K 31 31 31 B3K B3K A . n 
A 1 32 GLN 32 32 32 GLN GLN A . n 
A 1 33 TYR 33 33 33 TYR TYR A . n 
A 1 34 ALA 34 34 34 ALA ALA A . n 
A 1 35 XCP 35 35 35 XCP ACP A . n 
A 1 36 ASP 36 36 36 ASP ASP A . n 
A 1 37 ASN 37 37 37 ASN ASN A . n 
A 1 38 GLY 38 38 38 GLY GLY A . n 
A 1 39 VAL 39 39 39 VAL VAL A . n 
A 1 40 XCP 40 40 40 XCP ACP A . n 
A 1 41 GLY 41 41 41 GLY GLY A . n 
A 1 42 GLU 42 42 42 GLU GLU A . n 
A 1 43 TRP 43 43 43 TRP TRP A . n 
A 1 44 THR 44 44 44 THR THR A . n 
A 1 45 TYR 45 45 45 TYR TYR A . n 
A 1 46 ASP 46 46 46 ASP ASP A . n 
A 1 47 ASP 47 47 47 ASP ASP A . n 
A 1 48 ALA 48 48 48 ALA ALA A . n 
A 1 49 THR 49 49 49 THR THR A . n 
A 1 50 LYS 50 50 50 LYS LYS A . n 
A 1 51 THR 51 51 51 THR THR A . n 
A 1 52 PHE 52 52 52 PHE PHE A . n 
A 1 53 THR 53 53 53 THR THR A . n 
A 1 54 VAL 54 54 54 VAL VAL A . n 
A 1 55 THR 55 55 55 THR THR A . n 
A 1 56 GLU 56 56 56 GLU GLU A . n 
A 1 57 NH2 57 57 57 NH2 NH2 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 SO4 1  101 1  SO4 SO4 A . 
C 2 SO4 1  102 2  SO4 SO4 A . 
D 3 GOL 1  103 1  GOL GOL A . 
E 4 HOH 1  201 3  HOH HOH A . 
E 4 HOH 2  202 12 HOH HOH A . 
E 4 HOH 3  203 4  HOH HOH A . 
E 4 HOH 4  204 2  HOH HOH A . 
E 4 HOH 5  205 6  HOH HOH A . 
E 4 HOH 6  206 11 HOH HOH A . 
E 4 HOH 7  207 9  HOH HOH A . 
E 4 HOH 8  208 5  HOH HOH A . 
E 4 HOH 9  209 7  HOH HOH A . 
E 4 HOH 10 210 1  HOH HOH A . 
E 4 HOH 11 211 17 HOH HOH A . 
E 4 HOH 12 212 14 HOH HOH A . 
E 4 HOH 13 213 15 HOH HOH A . 
E 4 HOH 14 214 18 HOH HOH A . 
E 4 HOH 15 215 16 HOH HOH A . 
E 4 HOH 16 216 19 HOH HOH A . 
E 4 HOH 17 217 8  HOH HOH A . 
E 4 HOH 18 218 10 HOH HOH A . 
E 4 HOH 19 219 13 HOH HOH 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   monomeric 
_pdbx_struct_assembly.oligomeric_count     1 
# 
_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 
# 
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)' 690  ? 
1 MORE         -21  ? 
1 'SSA (A^2)'  3690 ? 
# 
_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_audit_revision_history.ordinal 
_pdbx_audit_revision_history.data_content_type 
_pdbx_audit_revision_history.major_revision 
_pdbx_audit_revision_history.minor_revision 
_pdbx_audit_revision_history.revision_date 
1 'Structure model' 1 0 2014-07-16 
2 'Structure model' 1 1 2014-09-24 
3 'Structure model' 1 2 2014-12-24 
4 'Structure model' 1 3 2017-11-22 
# 
_pdbx_audit_revision_details.ordinal             1 
_pdbx_audit_revision_details.revision_ordinal    1 
_pdbx_audit_revision_details.data_content_type   'Structure model' 
_pdbx_audit_revision_details.provider            repository 
_pdbx_audit_revision_details.type                'Initial release' 
_pdbx_audit_revision_details.description         ? 
# 
loop_
_pdbx_audit_revision_group.ordinal 
_pdbx_audit_revision_group.revision_ordinal 
_pdbx_audit_revision_group.data_content_type 
_pdbx_audit_revision_group.group 
1 2 'Structure model' 'Database references'    
2 3 'Structure model' 'Database references'    
3 4 'Structure model' 'Derived calculations'   
4 4 'Structure model' 'Refinement description' 
5 4 'Structure model' 'Source and taxonomy'    
# 
loop_
_pdbx_audit_revision_category.ordinal 
_pdbx_audit_revision_category.revision_ordinal 
_pdbx_audit_revision_category.data_content_type 
_pdbx_audit_revision_category.category 
1 4 'Structure model' pdbx_entity_src_syn   
2 4 'Structure model' pdbx_struct_oper_list 
3 4 'Structure model' software              
# 
loop_
_pdbx_audit_revision_item.ordinal 
_pdbx_audit_revision_item.revision_ordinal 
_pdbx_audit_revision_item.data_content_type 
_pdbx_audit_revision_item.item 
1 4 'Structure model' '_pdbx_entity_src_syn.pdbx_alt_source_flag' 
2 4 'Structure model' '_pdbx_struct_oper_list.symmetry_operation' 
# 
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 
? 'data collection' . . . . . . . . . . . CrystalClear . . . .                             1 
? phasing           . . . . . . . . . . . CrystalClear . . . .                             2 
? phasing           . . . . . . . . . . . PHASER       . . . .                             3 
? refinement        . . . . . . . . . . . PHENIX       . . . '(phenix.refine: 1.8.4_1496)' 4 
? 'data extraction' . . . . . . . . . . . PDB_EXTRACT  . . . 3.14                          5 
? 'data scaling'    ? ? ? ? ? ? ? ? ? ? ? d*TREK       ? ? ? .                             6 
# 
_pdbx_validate_close_contact.id               1 
_pdbx_validate_close_contact.PDB_model_num    1 
_pdbx_validate_close_contact.auth_atom_id_1   OE1 
_pdbx_validate_close_contact.auth_asym_id_1   A 
_pdbx_validate_close_contact.auth_comp_id_1   GLU 
_pdbx_validate_close_contact.auth_seq_id_1    19 
_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   A 
_pdbx_validate_close_contact.auth_comp_id_2   HOH 
_pdbx_validate_close_contact.auth_seq_id_2    201 
_pdbx_validate_close_contact.PDB_ins_code_2   ? 
_pdbx_validate_close_contact.label_alt_id_2   ? 
_pdbx_validate_close_contact.dist             2.18 
# 
_pdbx_validate_rmsd_angle.id                         1 
_pdbx_validate_rmsd_angle.PDB_model_num              1 
_pdbx_validate_rmsd_angle.auth_atom_id_1             C 
_pdbx_validate_rmsd_angle.auth_asym_id_1             A 
_pdbx_validate_rmsd_angle.auth_comp_id_1             VAL 
_pdbx_validate_rmsd_angle.auth_seq_id_1              39 
_pdbx_validate_rmsd_angle.PDB_ins_code_1             ? 
_pdbx_validate_rmsd_angle.label_alt_id_1             ? 
_pdbx_validate_rmsd_angle.auth_atom_id_2             N 
_pdbx_validate_rmsd_angle.auth_asym_id_2             A 
_pdbx_validate_rmsd_angle.auth_comp_id_2             XCP 
_pdbx_validate_rmsd_angle.auth_seq_id_2              40 
_pdbx_validate_rmsd_angle.PDB_ins_code_2             ? 
_pdbx_validate_rmsd_angle.label_alt_id_2             ? 
_pdbx_validate_rmsd_angle.auth_atom_id_3             CA 
_pdbx_validate_rmsd_angle.auth_asym_id_3             A 
_pdbx_validate_rmsd_angle.auth_comp_id_3             XCP 
_pdbx_validate_rmsd_angle.auth_seq_id_3              40 
_pdbx_validate_rmsd_angle.PDB_ins_code_3             ? 
_pdbx_validate_rmsd_angle.label_alt_id_3             ? 
_pdbx_validate_rmsd_angle.angle_value                142.50 
_pdbx_validate_rmsd_angle.angle_target_value         121.70 
_pdbx_validate_rmsd_angle.angle_deviation            20.80 
_pdbx_validate_rmsd_angle.angle_standard_deviation   2.50 
_pdbx_validate_rmsd_angle.linker_flag                Y 
# 
loop_
_pdbx_validate_torsion.id 
_pdbx_validate_torsion.PDB_model_num 
_pdbx_validate_torsion.auth_comp_id 
_pdbx_validate_torsion.auth_asym_id 
_pdbx_validate_torsion.auth_seq_id 
_pdbx_validate_torsion.PDB_ins_code 
_pdbx_validate_torsion.label_alt_id 
_pdbx_validate_torsion.phi 
_pdbx_validate_torsion.psi 
1 1 B3K A 28 ? ? -7.32 -75.81 
2 1 B3K A 31 ? ? -2.92 -84.12 
# 
loop_
_pdbx_validate_peptide_omega.id 
_pdbx_validate_peptide_omega.PDB_model_num 
_pdbx_validate_peptide_omega.auth_comp_id_1 
_pdbx_validate_peptide_omega.auth_asym_id_1 
_pdbx_validate_peptide_omega.auth_seq_id_1 
_pdbx_validate_peptide_omega.PDB_ins_code_1 
_pdbx_validate_peptide_omega.label_alt_id_1 
_pdbx_validate_peptide_omega.auth_comp_id_2 
_pdbx_validate_peptide_omega.auth_asym_id_2 
_pdbx_validate_peptide_omega.auth_seq_id_2 
_pdbx_validate_peptide_omega.PDB_ins_code_2 
_pdbx_validate_peptide_omega.label_alt_id_2 
_pdbx_validate_peptide_omega.omega 
1 1 ALA A 20 ? ? XCP A 21 ? ? 135.89 
2 1 ALA A 23 ? ? XCP A 24 ? ? 139.23 
3 1 GLU A 27 ? ? B3K A 28 ? ? 136.79 
4 1 PHE A 30 ? ? B3K A 31 ? ? 139.31 
5 1 ALA A 34 ? ? XCP A 35 ? ? 138.61 
6 1 VAL A 39 ? ? XCP A 40 ? ? 141.80 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
2 'SULFATE ION' SO4 
3 GLYCEROL      GOL 
4 water         HOH 
# 
