data_3TQ2
# 
_entry.id   3TQ2 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    4.025 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
loop_
_database_2.database_id 
_database_2.database_code 
PDB  3TQ2       
RCSB RCSB067780 
# 
_database_PDB_rev.num             1 
_database_PDB_rev.date            2012-09-26 
_database_PDB_rev.date_original   2011-09-09 
_database_PDB_rev.status          ? 
_database_PDB_rev.replaces        3TQ2 
_database_PDB_rev.mod_type        0 
# 
loop_
_pdbx_database_related.db_name 
_pdbx_database_related.db_id 
_pdbx_database_related.details 
_pdbx_database_related.content_type 
PDB 3K7Z 'Automated protein crystal structure determination using ELVES.' unspecified 
PDB 2WPY 'A coiled-coil motif that sequesters ions to the hydrophobic core.' unspecified 
PDB 1KYC 'Improving coiled-coil stability by optimizing ionic interactions.' unspecified 
PDB 1ZIJ 
'Crystal structures of a single coiled-coil peptide in two oligomeric states reveal the basis for structural polymorphism.' 
unspecified 
# 
_pdbx_database_status.status_code                    REL 
_pdbx_database_status.entry_id                       3TQ2 
_pdbx_database_status.deposit_site                   RCSB 
_pdbx_database_status.process_site                   RCSB 
_pdbx_database_status.status_code_sf                 REL 
_pdbx_database_status.status_code_mr                 ? 
_pdbx_database_status.SG_entry                       ? 
_pdbx_database_status.status_code_cs                 ? 
_pdbx_database_status.methods_development_category   ? 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
'Geremia, S.'  1 
'De March, M.' 2 
# 
loop_
_citation.id 
_citation.title 
_citation.journal_abbrev 
_citation.journal_volume 
_citation.page_first 
_citation.page_last 
_citation.year 
_citation.journal_id_ASTM 
_citation.country 
_citation.journal_id_ISSN 
_citation.journal_id_CSD 
_citation.book_publisher 
_citation.pdbx_database_id_PubMed 
_citation.pdbx_database_id_DOI 
primary 'Merohedral twinning in protein crystals revealed a new synthetic three helix bundle motif' 'To be Published'      ?   ? ? 
?    ?      ?  ?         0353 ? ?        ?                       
1       'A coiled-coil motif that sequesters ions to the hydrophobic core.'                         Proc.Natl.Acad.Sci.USA 106 
16950 16955 2009 PNASA6 US 0027-8424 0040 ? 19805097 10.1073/pnas.0907256106 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
primary 'Geremia, S.'         1  
primary 'De March, M.'        2  
1       'Hartmann, M.D.'      3  
1       'Ridderbusch, O.'     4  
1       'Zeth, K.'            5  
1       'Albrecht, R.'        6  
1       'Testa, O.'           7  
1       'Woolfson, D.N.'      8  
1       'Sauer, G.'           9  
1       'Dunin-Horkawicz, S.' 10 
1       'Lupas, A.N.'         11 
1       'Alvarez, B.H.'       12 
# 
_cell.entry_id           3TQ2 
_cell.length_a           22.365 
_cell.length_b           22.365 
_cell.length_c           51.007 
_cell.angle_alpha        90.00 
_cell.angle_beta         90.00 
_cell.angle_gamma        120.00 
_cell.Z_PDB              3 
_cell.pdbx_unique_axis   ? 
_cell.length_a_esd       ? 
_cell.length_b_esd       ? 
_cell.length_c_esd       ? 
_cell.angle_alpha_esd    ? 
_cell.angle_beta_esd     ? 
_cell.angle_gamma_esd    ? 
# 
_symmetry.entry_id                         3TQ2 
_symmetry.space_group_name_H-M             'P 3' 
_symmetry.pdbx_full_space_group_name_H-M   ? 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                ? 
_symmetry.space_group_name_Hall            ? 
# 
loop_
_entity.id 
_entity.type 
_entity.src_method 
_entity.pdbx_description 
_entity.formula_weight 
_entity.pdbx_number_of_molecules 
_entity.details 
1 polymer     syn KE1           3986.943 1  ? 
2 non-polymer syn 'SULFATE ION' 96.058   1  ? 
3 water       nat water         18.015   28 ? 
# 
_entity_poly.entity_id                      1 
_entity_poly.type                           'polypeptide(L)' 
_entity_poly.nstd_linkage                   no 
_entity_poly.nstd_monomer                   yes 
_entity_poly.pdbx_seq_one_letter_code       '(ACE)KVSALKEKVSALKEQFLMLMFKVSALKEKVSALKE' 
_entity_poly.pdbx_seq_one_letter_code_can   XKVSALKEKVSALKEQFLMLMFKVSALKEKVSALKE 
_entity_poly.pdbx_strand_id                 A 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1  ACE n 
1 2  LYS n 
1 3  VAL n 
1 4  SER n 
1 5  ALA n 
1 6  LEU n 
1 7  LYS n 
1 8  GLU n 
1 9  LYS n 
1 10 VAL n 
1 11 SER n 
1 12 ALA n 
1 13 LEU n 
1 14 LYS n 
1 15 GLU n 
1 16 GLN n 
1 17 PHE n 
1 18 LEU n 
1 19 MET n 
1 20 LEU n 
1 21 MET n 
1 22 PHE n 
1 23 LYS n 
1 24 VAL n 
1 25 SER n 
1 26 ALA n 
1 27 LEU n 
1 28 LYS n 
1 29 GLU n 
1 30 LYS n 
1 31 VAL n 
1 32 SER n 
1 33 ALA n 
1 34 LEU n 
1 35 LYS n 
1 36 GLU n 
# 
_pdbx_entity_src_syn.entity_id              1 
_pdbx_entity_src_syn.organism_scientific    Synthetic 
_pdbx_entity_src_syn.organism_common_name   ? 
_pdbx_entity_src_syn.ncbi_taxonomy_id       32630 
_pdbx_entity_src_syn.details                'Solid Phase Chemistry' 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    PDB 
_struct_ref.db_code                    3TQ2 
_struct_ref.pdbx_db_accession          3TQ2 
_struct_ref.entity_id                  1 
_struct_ref.biol_id                    . 
_struct_ref.pdbx_align_begin           0 
_struct_ref.pdbx_seq_one_letter_code   XKVSALKEKVSALKEQFLMLMFKVSALKEKVSALKE 
# 
_struct_ref_seq.align_id                      1 
_struct_ref_seq.ref_id                        1 
_struct_ref_seq.pdbx_PDB_id_code              3TQ2 
_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                 36 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             3TQ2 
_struct_ref_seq.db_align_beg                  0 
_struct_ref_seq.db_align_end                  35 
_struct_ref_seq.pdbx_auth_seq_align_beg       0 
_struct_ref_seq.pdbx_auth_seq_align_end       35 
# 
loop_
_chem_comp.id 
_chem_comp.type 
_chem_comp.mon_nstd_flag 
_chem_comp.name 
_chem_comp.pdbx_synonyms 
_chem_comp.formula 
_chem_comp.formula_weight 
ACE NON-POLYMER         . 'ACETYL GROUP'  ? 'C2 H4 O'        44.053  
LYS 'L-peptide linking' y LYSINE          ? 'C6 H15 N2 O2 1' 147.197 
VAL 'L-peptide linking' y VALINE          ? 'C5 H11 N O2'    117.147 
SER 'L-peptide linking' y SERINE          ? 'C3 H7 N O3'     105.093 
ALA 'L-peptide linking' y ALANINE         ? 'C3 H7 N O2'     89.094  
LEU 'L-peptide linking' y LEUCINE         ? 'C6 H13 N O2'    131.174 
GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4'     147.130 
GLN 'L-peptide linking' y GLUTAMINE       ? 'C5 H10 N2 O3'   146.146 
PHE 'L-peptide linking' y PHENYLALANINE   ? 'C9 H11 N O2'    165.191 
MET 'L-peptide linking' y METHIONINE      ? 'C5 H11 N O2 S'  149.207 
SO4 NON-POLYMER         . 'SULFATE ION'   ? 'O4 S -2'        96.058  
HOH NON-POLYMER         . WATER           ? 'H2 O'           18.015  
# 
_exptl.entry_id          3TQ2 
_exptl.method            'X-RAY DIFFRACTION' 
_exptl.crystals_number   1 
# 
_exptl_crystal.id                    1 
_exptl_crystal.density_meas          ? 
_exptl_crystal.density_Matthews      1.85 
_exptl_crystal.density_percent_sol   33.42 
_exptl_crystal.description           ? 
_exptl_crystal.F_000                 ? 
_exptl_crystal.preparation           ? 
# 
_exptl_crystal_grow.crystal_id      1 
_exptl_crystal_grow.method          'VAPOR DIFFUSION, HANGING DROP' 
_exptl_crystal_grow.temp            298 
_exptl_crystal_grow.temp_details    ? 
_exptl_crystal_grow.pH              7.5 
_exptl_crystal_grow.pdbx_details    
'0.1M Hepes pH 7.5, 1.8-2.5M ammonium sulfate, 1.5-3% w/v PEG400, VAPOR DIFFUSION, HANGING DROP, temperature 298K' 
_exptl_crystal_grow.pdbx_pH_range   ? 
# 
loop_
_diffrn.id 
_diffrn.ambient_temp 
_diffrn.ambient_temp_details 
_diffrn.crystal_id 
1 100 ? 1 
2 ?   ? 1 
# 
loop_
_diffrn_detector.diffrn_id 
_diffrn_detector.detector 
_diffrn_detector.type 
_diffrn_detector.pdbx_collection_date 
_diffrn_detector.details 
1 CCD             'MAR CCD 165 mm'   2008-07-19 ? 
2 'AREA DETECTOR' 'Nonius Kappa CCD' 2008-05-08 ? 
# 
loop_
_diffrn_radiation.diffrn_id 
_diffrn_radiation.wavelength_id 
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l 
_diffrn_radiation.monochromator 
_diffrn_radiation.pdbx_diffrn_protocol 
_diffrn_radiation.pdbx_scattering_type 
1 1 M 'Si 111 CHANNEL' 'SINGLE WAVELENGTH' x-ray 
2 1 M GRAPHITE         'SINGLE WAVELENGTH' x-ray 
# 
loop_
_diffrn_radiation_wavelength.id 
_diffrn_radiation_wavelength.wavelength 
_diffrn_radiation_wavelength.wt 
1 1.00 1.0 
2 1.54 1.0 
# 
loop_
_diffrn_source.diffrn_id 
_diffrn_source.source 
_diffrn_source.type 
_diffrn_source.pdbx_synchrotron_site 
_diffrn_source.pdbx_synchrotron_beamline 
_diffrn_source.pdbx_wavelength 
_diffrn_source.pdbx_wavelength_list 
1 SYNCHROTRON      'ELETTRA BEAMLINE 5.2R' ELETTRA 5.2R ? 1.00 
2 'ROTATING ANODE' OTHER                   ?       ?    ? 1.54 
# 
_reflns.entry_id                     3TQ2 
_reflns.observed_criterion_sigma_I   2.0 
_reflns.observed_criterion_sigma_F   2.0 
_reflns.d_resolution_low             50.0 
_reflns.d_resolution_high            1.10 
_reflns.number_obs                   30622 
_reflns.number_all                   10855 
_reflns.percent_possible_obs         95.0 
_reflns.pdbx_Rmerge_I_obs            0.081 
_reflns.pdbx_Rsym_value              ? 
_reflns.pdbx_netI_over_sigmaI        ? 
_reflns.B_iso_Wilson_estimate        ? 
_reflns.pdbx_redundancy              ? 
_reflns.R_free_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.observed_criterion_F_max     ? 
_reflns.observed_criterion_F_min     ? 
_reflns.pdbx_chi_squared             ? 
_reflns.pdbx_scaling_rejects         ? 
_reflns.pdbx_ordinal                 1 
_reflns.pdbx_diffrn_id               1,2 
# 
_reflns_shell.d_res_high             1.10 
_reflns_shell.d_res_low              1.14 
_reflns_shell.percent_possible_all   85.4 
_reflns_shell.Rmerge_I_obs           0.353 
_reflns_shell.pdbx_Rsym_value        ? 
_reflns_shell.meanI_over_sigI_obs    1.74 
_reflns_shell.pdbx_redundancy        ? 
_reflns_shell.percent_possible_obs   ? 
_reflns_shell.number_unique_all      ? 
_reflns_shell.number_measured_all    ? 
_reflns_shell.number_measured_obs    ? 
_reflns_shell.number_unique_obs      ? 
_reflns_shell.pdbx_chi_squared       ? 
_reflns_shell.pdbx_ordinal           1 
_reflns_shell.pdbx_diffrn_id         1,2 
# 
_computing.entry_id                           3TQ2 
_computing.pdbx_data_reduction_ii             HKL-2000 
_computing.pdbx_data_reduction_ds             SCALA 
_computing.data_collection                    HKL-2000 
_computing.structure_solution                 AMoRE 
_computing.structure_refinement               'REFMAC 5' 
_computing.pdbx_structure_refinement_method   ? 
# 
_refine.entry_id                               3TQ2 
_refine.ls_number_reflns_obs                   30622 
_refine.ls_number_reflns_all                   10855 
_refine.pdbx_ls_sigma_I                        ? 
_refine.pdbx_ls_sigma_F                        2.0 
_refine.pdbx_data_cutoff_high_absF             ? 
_refine.pdbx_data_cutoff_low_absF              ? 
_refine.pdbx_data_cutoff_high_rms_absF         ? 
_refine.ls_d_res_low                           50 
_refine.ls_d_res_high                          1.10 
_refine.ls_percent_reflns_obs                  ? 
_refine.ls_R_factor_obs                        0.188 
_refine.ls_R_factor_all                        0.21 
_refine.ls_R_factor_R_work                     0.158 
_refine.ls_R_factor_R_free                     0.185 
_refine.ls_R_factor_R_free_error               ? 
_refine.ls_R_factor_R_free_error_details       ? 
_refine.ls_percent_reflns_R_free               ? 
_refine.ls_number_reflns_R_free                543 
_refine.ls_number_parameters                   ? 
_refine.ls_number_restraints                   ? 
_refine.occupancy_min                          ? 
_refine.occupancy_max                          ? 
_refine.correlation_coeff_Fo_to_Fc             ? 
_refine.correlation_coeff_Fo_to_Fc_free        ? 
_refine.B_iso_mean                             ? 
_refine.aniso_B[1][1]                          ? 
_refine.aniso_B[2][2]                          ? 
_refine.aniso_B[3][3]                          ? 
_refine.aniso_B[1][2]                          ? 
_refine.aniso_B[1][3]                          ? 
_refine.aniso_B[2][3]                          ? 
_refine.solvent_model_details                  ? 
_refine.solvent_model_param_ksol               ? 
_refine.solvent_model_param_bsol               ? 
_refine.pdbx_solvent_vdw_probe_radii           ? 
_refine.pdbx_solvent_ion_probe_radii           ? 
_refine.pdbx_solvent_shrinkage_radii           ? 
_refine.pdbx_ls_cross_valid_method             ? 
_refine.details                                ? 
_refine.pdbx_starting_model                    'a 35 Poly-Ala model' 
_refine.pdbx_method_to_determine_struct        'MOLECULAR REPLACEMENT' 
_refine.pdbx_isotropic_thermal_model           ? 
_refine.pdbx_stereochemistry_target_values     'Engh & Huber' 
_refine.pdbx_stereochem_target_val_spec_case   ? 
_refine.pdbx_R_Free_selection_details          RANDOM 
_refine.pdbx_overall_ESU_R_Free                ? 
_refine.overall_SU_ML                          ? 
_refine.pdbx_overall_phase_error               ? 
_refine.overall_SU_B                           ? 
_refine.overall_SU_R_Cruickshank_DPI           ? 
_refine.ls_redundancy_reflns_obs               ? 
_refine.B_iso_min                              ? 
_refine.B_iso_max                              ? 
_refine.overall_SU_R_free                      ? 
_refine.ls_wR_factor_R_free                    ? 
_refine.ls_wR_factor_R_work                    ? 
_refine.overall_FOM_free_R_set                 ? 
_refine.overall_FOM_work_R_set                 ? 
_refine.pdbx_diffrn_id                         1,2 
_refine.pdbx_refine_id                         'X-RAY DIFFRACTION' 
_refine.pdbx_overall_ESU_R                     ? 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.pdbx_number_atoms_protein        279 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         3 
_refine_hist.number_atoms_solvent             28 
_refine_hist.number_atoms_total               310 
_refine_hist.d_res_high                       1.10 
_refine_hist.d_res_low                        50 
# 
loop_
_refine_ls_restr.type 
_refine_ls_restr.dev_ideal 
_refine_ls_restr.dev_ideal_target 
_refine_ls_restr.weight 
_refine_ls_restr.number 
_refine_ls_restr.pdbx_restraint_function 
_refine_ls_restr.pdbx_refine_id 
r_angle_refined_deg 0.032 ? ? ? ? 'X-RAY DIFFRACTION' 
r_bond_refined_d    0.017 ? ? ? ? 'X-RAY DIFFRACTION' 
# 
_struct.entry_id                  3TQ2 
_struct.title                     'Merohedral twinning in protein crystals revealed a new synthetic three helix bundle motif' 
_struct.pdbx_descriptor           KE1 
_struct.pdbx_model_details        ? 
_struct.pdbx_CASP_flag            ? 
_struct.pdbx_model_type_details   ? 
# 
_struct_keywords.entry_id        3TQ2 
_struct_keywords.pdbx_keywords   'DE NOVO PROTEIN' 
_struct_keywords.text            'Parallel three helix bundle, 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 3 ? 
# 
_struct_biol.id        1 
_struct_biol.details   ? 
# 
_struct_conf.conf_type_id            HELX_P 
_struct_conf.id                      HELX_P1 
_struct_conf.pdbx_PDB_helix_id       1 
_struct_conf.beg_label_comp_id       LYS 
_struct_conf.beg_label_asym_id       A 
_struct_conf.beg_label_seq_id        2 
_struct_conf.pdbx_beg_PDB_ins_code   ? 
_struct_conf.end_label_comp_id       LYS 
_struct_conf.end_label_asym_id       A 
_struct_conf.end_label_seq_id        35 
_struct_conf.pdbx_end_PDB_ins_code   ? 
_struct_conf.beg_auth_comp_id        LYS 
_struct_conf.beg_auth_asym_id        A 
_struct_conf.beg_auth_seq_id         1 
_struct_conf.end_auth_comp_id        LYS 
_struct_conf.end_auth_asym_id        A 
_struct_conf.end_auth_seq_id         34 
_struct_conf.pdbx_PDB_helix_class    1 
_struct_conf.details                 ? 
_struct_conf.pdbx_PDB_helix_length   34 
# 
_struct_conf_type.id          HELX_P 
_struct_conf_type.criteria    ? 
_struct_conf_type.reference   ? 
# 
_struct_conn.id                            covale1 
_struct_conn.conn_type_id                  covale 
_struct_conn.pdbx_PDB_id                   ? 
_struct_conn.ptnr1_label_asym_id           A 
_struct_conn.ptnr1_label_comp_id           ACE 
_struct_conn.ptnr1_label_seq_id            1 
_struct_conn.ptnr1_label_atom_id           C 
_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                1_555 
_struct_conn.ptnr2_label_asym_id           A 
_struct_conn.ptnr2_label_comp_id           LYS 
_struct_conn.ptnr2_label_seq_id            2 
_struct_conn.ptnr2_label_atom_id           N 
_struct_conn.pdbx_ptnr2_label_alt_id       ? 
_struct_conn.pdbx_ptnr2_PDB_ins_code       ? 
_struct_conn.ptnr1_auth_asym_id            A 
_struct_conn.ptnr1_auth_comp_id            ACE 
_struct_conn.ptnr1_auth_seq_id             0 
_struct_conn.ptnr2_auth_asym_id            A 
_struct_conn.ptnr2_auth_comp_id            LYS 
_struct_conn.ptnr2_auth_seq_id             1 
_struct_conn.ptnr2_symmetry                1_555 
_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               1.372 
_struct_conn.pdbx_value_order              ? 
# 
_struct_conn_type.id          covale 
_struct_conn_type.criteria    ? 
_struct_conn_type.reference   ? 
# 
_struct_site.id                   AC1 
_struct_site.details              'BINDING SITE FOR RESIDUE SO4 A 36' 
_struct_site.pdbx_evidence_code   SOFTWARE 
# 
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 4 LYS A 28 ? LYS A 27 . . 3_465 ? 
2 AC1 4 LYS A 28 ? LYS A 27 . . 2_675 ? 
3 AC1 4 LYS A 28 ? LYS A 27 . . 1_555 ? 
4 AC1 4 HOH C .  ? HOH A 44 . . 3_565 ? 
# 
_database_PDB_matrix.entry_id          3TQ2 
_database_PDB_matrix.origx[1][1]       1.000000 
_database_PDB_matrix.origx[1][2]       0.000000 
_database_PDB_matrix.origx[1][3]       0.000000 
_database_PDB_matrix.origx[2][1]       0.000000 
_database_PDB_matrix.origx[2][2]       1.000000 
_database_PDB_matrix.origx[2][3]       0.000000 
_database_PDB_matrix.origx[3][1]       0.000000 
_database_PDB_matrix.origx[3][2]       0.000000 
_database_PDB_matrix.origx[3][3]       1.000000 
_database_PDB_matrix.origx_vector[1]   0.00000 
_database_PDB_matrix.origx_vector[2]   0.00000 
_database_PDB_matrix.origx_vector[3]   0.00000 
# 
_atom_sites.entry_id                    3TQ2 
_atom_sites.Cartn_transform_axes        ? 
_atom_sites.fract_transf_matrix[1][1]   0.044713 
_atom_sites.fract_transf_matrix[1][2]   0.025815 
_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]   0.051630 
_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]   0.019605 
_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 
O 
N 
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 
ATOM   1   C C   . ACE A 1 1  ? 1.495   5.007  32.530 1.00 16.86 ? ? ? ? ? ? 0  ACE A C   1 
ATOM   2   O O   . ACE A 1 1  ? 1.142   4.211  31.554 1.00 22.70 ? ? ? ? ? ? 0  ACE A O   1 
ATOM   3   C CH3 . ACE A 1 1  ? 0.812   4.659  33.778 1.00 15.70 ? ? ? ? ? ? 0  ACE A CH3 1 
ATOM   4   N N   . LYS A 1 2  ? 2.344   6.084  32.509 1.00 15.61 ? ? ? ? ? ? 1  LYS A N   1 
ATOM   5   C CA  . LYS A 1 2  ? 2.845   6.875  33.625 1.00 15.67 ? ? ? ? ? ? 1  LYS A CA  1 
ATOM   6   C C   . LYS A 1 2  ? 1.778   7.611  34.388 1.00 15.87 ? ? ? ? ? ? 1  LYS A C   1 
ATOM   7   O O   . LYS A 1 2  ? 1.808   7.706  35.644 1.00 18.87 ? ? ? ? ? ? 1  LYS A O   1 
ATOM   8   C CB  . LYS A 1 2  ? 3.852   7.923  33.101 1.00 21.14 ? ? ? ? ? ? 1  LYS A CB  1 
ATOM   9   C CG  . LYS A 1 2  ? 5.273   7.410  33.020 1.00 40.04 ? ? ? ? ? ? 1  LYS A CG  1 
ATOM   10  C CD  . LYS A 1 2  ? 6.112   8.105  34.095 1.00 35.31 ? ? ? ? ? ? 1  LYS A CD  1 
ATOM   11  C CE  . LYS A 1 2  ? 5.648   7.680  35.478 1.00 29.51 ? ? ? ? ? ? 1  LYS A CE  1 
ATOM   12  N NZ  . LYS A 1 2  ? 6.725   7.966  36.516 1.00 44.17 ? ? ? ? ? ? 1  LYS A NZ  1 
ATOM   13  N N   . VAL A 1 3  ? 0.776   8.120  33.673 1.00 13.87 ? ? ? ? ? ? 2  VAL A N   1 
ATOM   14  C CA  . VAL A 1 3  ? -0.278  8.896  34.358 1.00 14.86 ? ? ? ? ? ? 2  VAL A CA  1 
ATOM   15  C C   . VAL A 1 3  ? -1.067  7.915  35.204 1.00 19.49 ? ? ? ? ? ? 2  VAL A C   1 
ATOM   16  O O   . VAL A 1 3  ? -1.407  8.252  36.345 1.00 16.11 ? ? ? ? ? ? 2  VAL A O   1 
ATOM   17  C CB  . VAL A 1 3  ? -1.128  9.711  33.383 1.00 16.07 ? ? ? ? ? ? 2  VAL A CB  1 
ATOM   18  C CG1 . VAL A 1 3  ? -2.198  10.483 34.127 1.00 16.59 ? ? ? ? ? ? 2  VAL A CG1 1 
ATOM   19  C CG2 . VAL A 1 3  ? -0.247  10.700 32.605 1.00 16.88 ? ? ? ? ? ? 2  VAL A CG2 1 
ATOM   20  N N   . SER A 1 4  ? -1.332  6.725  34.671 1.00 18.12 ? ? ? ? ? ? 3  SER A N   1 
ATOM   21  C CA  . SER A 1 4  ? -2.060  5.711  35.438 1.00 20.88 ? ? ? ? ? ? 3  SER A CA  1 
ATOM   22  C C   . SER A 1 4  ? -1.249  5.313  36.678 1.00 16.38 ? ? ? ? ? ? 3  SER A C   1 
ATOM   23  O O   . SER A 1 4  ? -1.894  5.230  37.741 1.00 20.90 ? ? ? ? ? ? 3  SER A O   1 
ATOM   24  C CB  . SER A 1 4  ? -2.380  4.497  34.551 1.00 23.47 ? ? ? ? ? ? 3  SER A CB  1 
ATOM   25  O OG  . SER A 1 4  ? -3.167  4.928  33.446 1.00 33.03 ? ? ? ? ? ? 3  SER A OG  1 
ATOM   26  N N   . ALA A 1 5  ? 0.013   5.104  36.544 1.00 14.44 ? ? ? ? ? ? 4  ALA A N   1 
ATOM   27  C CA  . ALA A 1 5  ? 0.787   4.674  37.724 1.00 15.20 ? ? ? ? ? ? 4  ALA A CA  1 
ATOM   28  C C   . ALA A 1 5  ? 0.646   5.767  38.782 1.00 17.31 ? ? ? ? ? ? 4  ALA A C   1 
ATOM   29  O O   . ALA A 1 5  ? 0.424   5.415  39.976 1.00 17.81 ? ? ? ? ? ? 4  ALA A O   1 
ATOM   30  C CB  . ALA A 1 5  ? 2.201   4.349  37.344 1.00 21.86 ? ? ? ? ? ? 4  ALA A CB  1 
ATOM   31  N N   . LEU A 1 6  ? 0.717   7.011  38.368 1.00 14.37 ? ? ? ? ? ? 5  LEU A N   1 
ATOM   32  C CA  . LEU A 1 6  ? 0.671   8.161  39.254 1.00 16.58 ? ? ? ? ? ? 5  LEU A CA  1 
ATOM   33  C C   . LEU A 1 6  ? -0.662  8.267  39.953 1.00 13.87 ? ? ? ? ? ? 5  LEU A C   1 
ATOM   34  O O   . LEU A 1 6  ? -0.727  8.557  41.192 1.00 14.52 ? ? ? ? ? ? 5  LEU A O   1 
ATOM   35  C CB  . LEU A 1 6  ? 0.919   9.494  38.498 1.00 15.05 ? ? ? ? ? ? 5  LEU A CB  1 
ATOM   36  C CG  . LEU A 1 6  ? 1.951   10.382 39.216 1.00 38.28 ? ? ? ? ? ? 5  LEU A CG  1 
ATOM   37  C CD1 . LEU A 1 6  ? 3.289   9.661  39.213 1.00 17.27 ? ? ? ? ? ? 5  LEU A CD1 1 
ATOM   38  C CD2 . LEU A 1 6  ? 2.051   11.767 38.602 1.00 25.33 ? ? ? ? ? ? 5  LEU A CD2 1 
ATOM   39  N N   . LYS A 1 7  ? -1.760  8.072  39.233 1.00 14.77 ? ? ? ? ? ? 6  LYS A N   1 
ATOM   40  C CA  . LYS A 1 7  ? -3.090  8.104  39.829 1.00 19.09 ? ? ? ? ? ? 6  LYS A CA  1 
ATOM   41  C C   . LYS A 1 7  ? -3.158  7.030  40.923 1.00 14.03 ? ? ? ? ? ? 6  LYS A C   1 
ATOM   42  O O   . LYS A 1 7  ? -3.725  7.373  41.984 1.00 15.59 ? ? ? ? ? ? 6  LYS A O   1 
ATOM   43  C CB  . LYS A 1 7  ? -4.157  8.046  38.748 1.00 23.45 ? ? ? ? ? ? 6  LYS A CB  1 
ATOM   44  C CG  . LYS A 1 7  ? -4.462  6.716  38.094 1.00 37.82 ? ? ? ? ? ? 6  LYS A CG  1 
ATOM   45  C CD  . LYS A 1 7  ? -5.593  6.886  37.085 1.00 36.82 ? ? ? ? ? ? 6  LYS A CD  1 
ATOM   46  C CE  . LYS A 1 7  ? -6.720  5.906  37.359 1.00 36.82 ? ? ? ? ? ? 6  LYS A CE  1 
ATOM   47  N NZ  . LYS A 1 7  ? -7.990  6.638  37.599 1.00 40.64 ? ? ? ? ? ? 6  LYS A NZ  1 
ATOM   48  N N   . GLU A 1 8  ? -2.603  5.865  40.775 1.00 19.11 ? ? ? ? ? ? 7  GLU A N   1 
ATOM   49  C CA  . GLU A 1 8  ? -2.711  4.803  41.789 1.00 16.73 ? ? ? ? ? ? 7  GLU A CA  1 
ATOM   50  C C   . GLU A 1 8  ? -1.877  5.152  43.013 1.00 22.24 ? ? ? ? ? ? 7  GLU A C   1 
ATOM   51  O O   . GLU A 1 8  ? -2.309  4.835  44.135 1.00 21.05 ? ? ? ? ? ? 7  GLU A O   1 
ATOM   52  C CB  . GLU A 1 8  ? -2.222  3.480  41.203 1.00 38.29 ? ? ? ? ? ? 7  GLU A CB  1 
ATOM   53  C CG  . GLU A 1 8  ? -3.144  2.584  40.431 1.00 46.53 ? ? ? ? ? ? 7  GLU A CG  1 
ATOM   54  C CD  . GLU A 1 8  ? -3.941  3.176  39.296 1.00 53.59 ? ? ? ? ? ? 7  GLU A CD  1 
ATOM   55  O OE1 . GLU A 1 8  ? -3.561  3.030  38.116 1.00 30.32 ? ? ? ? ? ? 7  GLU A OE1 1 
ATOM   56  O OE2 . GLU A 1 8  ? -4.993  3.805  39.577 1.00 86.46 ? ? ? ? ? ? 7  GLU A OE2 1 
ATOM   57  N N   . LYS A 1 9  ? -0.749  5.784  42.759 1.00 17.16 ? ? ? ? ? ? 8  LYS A N   1 
ATOM   58  C CA  . LYS A 1 9  ? 0.162   6.209  43.824 1.00 17.61 ? ? ? ? ? ? 8  LYS A CA  1 
ATOM   59  C C   . LYS A 1 9  ? -0.572  7.272  44.648 1.00 17.27 ? ? ? ? ? ? 8  LYS A C   1 
ATOM   60  O O   . LYS A 1 9  ? -0.478  7.185  45.892 1.00 18.92 ? ? ? ? ? ? 8  LYS A O   1 
ATOM   61  C CB  . LYS A 1 9  ? 1.459   6.718  43.234 1.00 22.28 ? ? ? ? ? ? 8  LYS A CB  1 
ATOM   62  C CG  . LYS A 1 9  ? 2.706   5.898  43.287 1.00 32.72 ? ? ? ? ? ? 8  LYS A CG  1 
ATOM   63  C CD  . LYS A 1 9  ? 2.679   4.546  42.610 1.00 43.56 ? ? ? ? ? ? 8  LYS A CD  1 
ATOM   64  C CE  . LYS A 1 9  ? 4.071   3.910  42.581 1.00 46.93 ? ? ? ? ? ? 8  LYS A CE  1 
ATOM   65  N NZ  . LYS A 1 9  ? 4.126   2.544  43.189 1.00 30.93 ? ? ? ? ? ? 8  LYS A NZ  1 
ATOM   66  N N   . VAL A 1 10 ? -1.265  8.197  43.986 1.00 15.75 ? ? ? ? ? ? 9  VAL A N   1 
ATOM   67  C CA  . VAL A 1 10 ? -2.006  9.236  44.733 1.00 14.99 ? ? ? ? ? ? 9  VAL A CA  1 
ATOM   68  C C   . VAL A 1 10 ? -3.184  8.603  45.475 1.00 16.81 ? ? ? ? ? ? 9  VAL A C   1 
ATOM   69  O O   . VAL A 1 10 ? -3.488  8.997  46.631 1.00 17.93 ? ? ? ? ? ? 9  VAL A O   1 
ATOM   70  C CB  . VAL A 1 10 ? -2.424  10.322 43.727 1.00 16.13 ? ? ? ? ? ? 9  VAL A CB  1 
ATOM   71  C CG1 . VAL A 1 10 ? -3.415  11.286 44.357 1.00 18.15 ? ? ? ? ? ? 9  VAL A CG1 1 
ATOM   72  C CG2 . VAL A 1 10 ? -1.180  11.055 43.256 1.00 17.50 ? ? ? ? ? ? 9  VAL A CG2 1 
ATOM   73  N N   . SER A 1 11 ? -3.851  7.633  44.867 1.00 15.16 ? ? ? ? ? ? 10 SER A N   1 
ATOM   74  C CA  . SER A 1 11 ? -4.924  6.928  45.557 1.00 14.39 ? ? ? ? ? ? 10 SER A CA  1 
ATOM   75  C C   . SER A 1 11 ? -4.476  6.279  46.846 1.00 18.06 ? ? ? ? ? ? 10 SER A C   1 
ATOM   76  O O   . SER A 1 11 ? -5.178  6.395  47.858 1.00 20.73 ? ? ? ? ? ? 10 SER A O   1 
ATOM   77  C CB  . SER A 1 11 ? -5.460  5.881  44.554 1.00 20.53 ? ? ? ? ? ? 10 SER A CB  1 
ATOM   78  O OG  . SER A 1 11 ? -6.172  6.596  43.540 1.00 28.74 ? ? ? ? ? ? 10 SER A OG  1 
ATOM   79  N N   . ALA A 1 12 ? -3.339  5.614  46.777 1.00 16.88 ? ? ? ? ? ? 11 ALA A N   1 
ATOM   80  C CA  . ALA A 1 12 ? -2.849  4.894  47.951 1.00 22.17 ? ? ? ? ? ? 11 ALA A CA  1 
ATOM   81  C C   . ALA A 1 12 ? -2.420  5.910  48.993 1.00 22.02 ? ? ? ? ? ? 11 ALA A C   1 
ATOM   82  O O   . ALA A 1 12 ? -2.642  5.756  50.214 1.00 24.87 ? ? ? ? ? ? 11 ALA A O   1 
ATOM   83  C CB  . ALA A 1 12 ? -1.776  3.920  47.511 1.00 22.92 ? ? ? ? ? ? 11 ALA A CB  1 
ATOM   84  N N   . LEU A 1 13 ? -1.805  7.009  48.567 1.00 16.40 ? ? ? ? ? ? 12 LEU A N   1 
ATOM   85  C CA  . LEU A 1 13 ? -1.428  8.041  49.531 1.00 21.67 ? ? ? ? ? ? 12 LEU A CA  1 
ATOM   86  C C   . LEU A 1 13 ? -2.657  8.692  50.124 1.00 17.44 ? ? ? ? ? ? 12 LEU A C   1 
ATOM   87  O O   . LEU A 1 13 ? -2.668  9.037  51.305 1.00 22.22 ? ? ? ? ? ? 12 LEU A O   1 
ATOM   88  C CB  . LEU A 1 13 ? -0.522  9.021  48.815 1.00 19.42 ? ? ? ? ? ? 12 LEU A CB  1 
ATOM   89  C CG  . LEU A 1 13 ? 0.214   10.041 49.686 1.00 20.18 ? ? ? ? ? ? 12 LEU A CG  1 
ATOM   90  C CD1 . LEU A 1 13 ? 1.103   9.310  50.665 1.00 28.51 ? ? ? ? ? ? 12 LEU A CD1 1 
ATOM   91  C CD2 . LEU A 1 13 ? 0.923   11.067 48.807 1.00 23.65 ? ? ? ? ? ? 12 LEU A CD2 1 
ATOM   92  N N   . LYS A 1 14 ? -3.741  8.932  49.404 1.00 17.18 ? ? ? ? ? ? 13 LYS A N   1 
ATOM   93  C CA  . LYS A 1 14 ? -4.934  9.443  50.070 1.00 18.63 ? ? ? ? ? ? 13 LYS A CA  1 
ATOM   94  C C   . LYS A 1 14 ? -5.487  8.506  51.140 1.00 16.46 ? ? ? ? ? ? 13 LYS A C   1 
ATOM   95  O O   . LYS A 1 14 ? -5.998  8.932  52.193 1.00 18.89 ? ? ? ? ? ? 13 LYS A O   1 
ATOM   96  C CB  . LYS A 1 14 ? -6.032  9.648  49.010 1.00 21.87 ? ? ? ? ? ? 13 LYS A CB  1 
ATOM   97  C CG  . LYS A 1 14 ? -6.125  11.013 48.377 1.00 30.23 ? ? ? ? ? ? 13 LYS A CG  1 
ATOM   98  C CD  . LYS A 1 14 ? -5.531  11.069 46.973 1.00 38.63 ? ? ? ? ? ? 13 LYS A CD  1 
ATOM   99  C CE  . LYS A 1 14 ? -5.755  12.449 46.357 1.00 42.41 ? ? ? ? ? ? 13 LYS A CE  1 
ATOM   100 N NZ  . LYS A 1 14 ? -4.495  13.249 46.341 1.00 35.39 ? ? ? ? ? ? 13 LYS A NZ  1 
ATOM   101 N N   . GLU A 1 15 ? -5.416  7.199  50.952 1.00 16.41 ? ? ? ? ? ? 14 GLU A N   1 
ATOM   102 C CA  . GLU A 1 15 ? -5.861  6.187  51.918 1.00 14.70 ? ? ? ? ? ? 14 GLU A CA  1 
ATOM   103 C C   . GLU A 1 15 ? -4.926  6.240  53.121 1.00 17.07 ? ? ? ? ? ? 14 GLU A C   1 
ATOM   104 O O   . GLU A 1 15 ? -5.507  6.249  54.221 1.00 17.58 ? ? ? ? ? ? 14 GLU A O   1 
ATOM   105 C CB  . GLU A 1 15 ? -5.880  4.824  51.219 1.00 19.62 ? ? ? ? ? ? 14 GLU A CB  1 
ATOM   106 C CG  . GLU A 1 15 ? -7.182  4.578  50.478 1.00 28.40 ? ? ? ? ? ? 14 GLU A CG  1 
ATOM   107 C CD  . GLU A 1 15 ? -7.301  3.235  49.795 1.00 40.92 ? ? ? ? ? ? 14 GLU A CD  1 
ATOM   108 O OE1 . GLU A 1 15 ? -7.243  3.191  48.544 1.00 29.97 ? ? ? ? ? ? 14 GLU A OE1 1 
ATOM   109 O OE2 . GLU A 1 15 ? -7.477  2.216  50.505 1.00 30.06 ? ? ? ? ? ? 14 GLU A OE2 1 
ATOM   110 N N   . GLN A 1 16 ? -3.638  6.325  52.905 1.00 18.88 ? ? ? ? ? ? 15 GLN A N   1 
ATOM   111 C CA  . GLN A 1 16 ? -2.654  6.504  53.986 1.00 17.93 ? ? ? ? ? ? 15 GLN A CA  1 
ATOM   112 C C   . GLN A 1 16 ? -3.024  7.742  54.806 1.00 18.60 ? ? ? ? ? ? 15 GLN A C   1 
ATOM   113 O O   . GLN A 1 16 ? -2.963  7.603  56.059 1.00 20.46 ? ? ? ? ? ? 15 GLN A O   1 
ATOM   114 C CB  . GLN A 1 16 ? -1.205  6.563  53.509 1.00 21.56 ? ? ? ? ? ? 15 GLN A CB  1 
ATOM   115 C CG  . GLN A 1 16 ? -0.771  5.359  52.676 1.00 22.24 ? ? ? ? ? ? 15 GLN A CG  1 
ATOM   116 C CD  . GLN A 1 16 ? 0.671   5.567  52.213 1.00 23.96 ? ? ? ? ? ? 15 GLN A CD  1 
ATOM   117 O OE1 . GLN A 1 16 ? 0.984   6.508  51.475 1.00 40.07 ? ? ? ? ? ? 15 GLN A OE1 1 
ATOM   118 N NE2 . GLN A 1 16 ? 1.601   4.733  52.677 1.00 34.50 ? ? ? ? ? ? 15 GLN A NE2 1 
ATOM   119 N N   . PHE A 1 17 ? -3.312  8.876  54.178 1.00 15.92 ? ? ? ? ? ? 16 PHE A N   1 
ATOM   120 C CA  . PHE A 1 17 ? -3.630  10.116 54.897 1.00 16.43 ? ? ? ? ? ? 16 PHE A CA  1 
ATOM   121 C C   . PHE A 1 17 ? -4.860  9.931  55.765 1.00 14.42 ? ? ? ? ? ? 16 PHE A C   1 
ATOM   122 O O   . PHE A 1 17 ? -4.827  10.451 56.900 1.00 17.19 ? ? ? ? ? ? 16 PHE A O   1 
ATOM   123 C CB  . PHE A 1 17 ? -3.890  11.289 53.951 1.00 19.80 ? ? ? ? ? ? 16 PHE A CB  1 
ATOM   124 C CG  . PHE A 1 17 ? -4.595  12.512 54.522 1.00 17.54 ? ? ? ? ? ? 16 PHE A CG  1 
ATOM   125 C CD1 . PHE A 1 17 ? -3.957  13.409 55.367 1.00 29.32 ? ? ? ? ? ? 16 PHE A CD1 1 
ATOM   126 C CD2 . PHE A 1 17 ? -5.911  12.791 54.244 1.00 25.14 ? ? ? ? ? ? 16 PHE A CD2 1 
ATOM   127 C CE1 . PHE A 1 17 ? -4.625  14.503 55.883 1.00 29.01 ? ? ? ? ? ? 16 PHE A CE1 1 
ATOM   128 C CE2 . PHE A 1 17 ? -6.591  13.879 54.739 1.00 24.13 ? ? ? ? ? ? 16 PHE A CE2 1 
ATOM   129 C CZ  . PHE A 1 17 ? -5.944  14.768 55.582 1.00 24.93 ? ? ? ? ? ? 16 PHE A CZ  1 
ATOM   130 N N   . LEU A 1 18 ? -5.910  9.337  55.251 1.00 15.08 ? ? ? ? ? ? 17 LEU A N   1 
ATOM   131 C CA  . LEU A 1 18 ? -7.117  9.100  56.032 1.00 15.74 ? ? ? ? ? ? 17 LEU A CA  1 
ATOM   132 C C   . LEU A 1 18 ? -6.763  8.259  57.257 1.00 18.14 ? ? ? ? ? ? 17 LEU A C   1 
ATOM   133 O O   . LEU A 1 18 ? -7.284  8.607  58.335 1.00 17.92 ? ? ? ? ? ? 17 LEU A O   1 
ATOM   134 C CB  . LEU A 1 18 ? -8.181  8.430  55.199 1.00 13.54 ? ? ? ? ? ? 17 LEU A CB  1 
ATOM   135 C CG  . LEU A 1 18 ? -9.018  9.274  54.259 1.00 16.35 ? ? ? ? ? ? 17 LEU A CG  1 
ATOM   136 C CD1 . LEU A 1 18 ? -10.054 8.386  53.592 1.00 23.05 ? ? ? ? ? ? 17 LEU A CD1 1 
ATOM   137 C CD2 . LEU A 1 18 ? -9.644  10.464 54.970 1.00 23.36 ? ? ? ? ? ? 17 LEU A CD2 1 
ATOM   138 N N   . MET A 1 19 ? -5.966  7.238  57.091 1.00 15.30 ? ? ? ? ? ? 18 MET A N   1 
ATOM   139 C CA  . MET A 1 19 ? -5.636  6.435  58.282 1.00 15.68 ? ? ? ? ? ? 18 MET A CA  1 
ATOM   140 C C   . MET A 1 19 ? -4.802  7.232  59.312 1.00 16.26 ? ? ? ? ? ? 18 MET A C   1 
ATOM   141 O O   . MET A 1 19 ? -5.047  7.109  60.516 1.00 16.35 ? ? ? ? ? ? 18 MET A O   1 
ATOM   142 C CB  . MET A 1 19 ? -5.081  5.062  57.940 1.00 20.00 ? ? ? ? ? ? 18 MET A CB  1 
ATOM   143 C CG  . MET A 1 19 ? -6.248  4.023  57.583 1.00 20.00 ? ? ? ? ? ? 18 MET A CG  1 
ATOM   144 S SD  . MET A 1 19 ? -5.566  2.372  56.840 1.00 20.00 ? ? ? ? ? ? 18 MET A SD  1 
ATOM   145 C CE  . MET A 1 19 ? -3.867  2.749  56.455 1.00 20.00 ? ? ? ? ? ? 18 MET A CE  1 
ATOM   146 N N   . LEU A 1 20 ? -3.900  8.093  58.858 1.00 15.13 ? ? ? ? ? ? 19 LEU A N   1 
ATOM   147 C CA  . LEU A 1 20 ? -3.090  8.911  59.779 1.00 13.87 ? ? ? ? ? ? 19 LEU A CA  1 
ATOM   148 C C   . LEU A 1 20 ? -3.959  9.982  60.416 1.00 18.85 ? ? ? ? ? ? 19 LEU A C   1 
ATOM   149 O O   . LEU A 1 20 ? -3.776  10.227 61.640 1.00 13.83 ? ? ? ? ? ? 19 LEU A O   1 
ATOM   150 C CB  . LEU A 1 20 ? -1.819  9.398  59.070 1.00 17.30 ? ? ? ? ? ? 19 LEU A CB  1 
ATOM   151 C CG  . LEU A 1 20 ? -0.719  10.050 59.929 1.00 18.58 ? ? ? ? ? ? 19 LEU A CG  1 
ATOM   152 C CD1 . LEU A 1 20 ? -0.166  9.027  60.900 1.00 19.67 ? ? ? ? ? ? 19 LEU A CD1 1 
ATOM   153 C CD2 . LEU A 1 20 ? 0.383   10.669 59.082 1.00 23.14 ? ? ? ? ? ? 19 LEU A CD2 1 
ATOM   154 N N   . MET A 1 21 ? -4.903  10.630 59.719 1.00 15.30 ? ? ? ? ? ? 20 MET A N   1 
ATOM   155 C CA  . MET A 1 21 ? -5.861  11.518 60.339 1.00 13.40 ? ? ? ? ? ? 20 MET A CA  1 
ATOM   156 C C   . MET A 1 21 ? -6.633  10.798 61.426 1.00 13.51 ? ? ? ? ? ? 20 MET A C   1 
ATOM   157 O O   . MET A 1 21 ? -6.860  11.371 62.516 1.00 15.11 ? ? ? ? ? ? 20 MET A O   1 
ATOM   158 C CB  . MET A 1 21 ? -6.881  12.002 59.287 1.00 15.31 ? ? ? ? ? ? 20 MET A CB  1 
ATOM   159 C CG  . MET A 1 21 ? -6.226  12.983 58.328 1.00 20.86 ? ? ? ? ? ? 20 MET A CG  1 
ATOM   160 S SD  . MET A 1 21 ? -6.344  14.644 58.985 1.00 36.34 ? ? ? ? ? ? 20 MET A SD  1 
ATOM   161 C CE  . MET A 1 21 ? -7.808  15.323 58.230 1.00 30.48 ? ? ? ? ? ? 20 MET A CE  1 
ATOM   162 N N   . PHE A 1 22 ? -7.068  9.562  61.219 1.00 13.76 ? ? ? ? ? ? 21 PHE A N   1 
ATOM   163 C CA  . PHE A 1 22 ? -7.768  8.867  62.287 1.00 13.40 ? ? ? ? ? ? 21 PHE A CA  1 
ATOM   164 C C   . PHE A 1 22 ? -6.825  8.658  63.480 1.00 13.48 ? ? ? ? ? ? 21 PHE A C   1 
ATOM   165 O O   . PHE A 1 22 ? -7.342  8.820  64.601 1.00 13.53 ? ? ? ? ? ? 21 PHE A O   1 
ATOM   166 C CB  . PHE A 1 22 ? -8.354  7.508  61.856 1.00 18.91 ? ? ? ? ? ? 21 PHE A CB  1 
ATOM   167 C CG  . PHE A 1 22 ? -8.344  6.458  62.948 1.00 19.13 ? ? ? ? ? ? 21 PHE A CG  1 
ATOM   168 C CD1 . PHE A 1 22 ? -9.221  6.473  63.998 1.00 36.60 ? ? ? ? ? ? 21 PHE A CD1 1 
ATOM   169 C CD2 . PHE A 1 22 ? -7.394  5.461  62.934 1.00 22.45 ? ? ? ? ? ? 21 PHE A CD2 1 
ATOM   170 C CE1 . PHE A 1 22 ? -9.164  5.586  65.047 1.00 41.22 ? ? ? ? ? ? 21 PHE A CE1 1 
ATOM   171 C CE2 . PHE A 1 22 ? -7.330  4.536  63.948 1.00 34.97 ? ? ? ? ? ? 21 PHE A CE2 1 
ATOM   172 C CZ  . PHE A 1 22 ? -8.228  4.590  64.991 1.00 33.68 ? ? ? ? ? ? 21 PHE A CZ  1 
ATOM   173 N N   . LYS A 1 23 ? -5.647  8.294  63.209 1.00 12.84 ? ? ? ? ? ? 22 LYS A N   1 
ATOM   174 C CA  . LYS A 1 23 ? -4.703  7.951  64.288 1.00 11.02 ? ? ? ? ? ? 22 LYS A CA  1 
ATOM   175 C C   . LYS A 1 23 ? -4.427  9.208  65.090 1.00 13.25 ? ? ? ? ? ? 22 LYS A C   1 
ATOM   176 O O   . LYS A 1 23 ? -4.404  9.185  66.363 1.00 12.26 ? ? ? ? ? ? 22 LYS A O   1 
ATOM   177 C CB  . LYS A 1 23 ? -3.433  7.329  63.693 1.00 15.48 ? ? ? ? ? ? 22 LYS A CB  1 
ATOM   178 C CG  . LYS A 1 23 ? -2.378  6.820  64.665 1.00 17.83 ? ? ? ? ? ? 22 LYS A CG  1 
ATOM   179 C CD  . LYS A 1 23 ? -1.239  6.036  64.029 1.00 17.90 ? ? ? ? ? ? 22 LYS A CD  1 
ATOM   180 C CE  . LYS A 1 23 ? -0.159  5.529  64.969 1.00 16.75 ? ? ? ? ? ? 22 LYS A CE  1 
ATOM   181 N NZ  . LYS A 1 23 ? 0.867   4.601  64.412 1.00 20.43 ? ? ? ? ? ? 22 LYS A NZ  1 
ATOM   182 N N   . VAL A 1 24 ? -4.185  10.329 64.488 1.00 11.35 ? ? ? ? ? ? 23 VAL A N   1 
ATOM   183 C CA  . VAL A 1 24 ? -3.924  11.618 65.139 1.00 11.07 ? ? ? ? ? ? 23 VAL A CA  1 
ATOM   184 C C   . VAL A 1 24 ? -5.180  12.089 65.845 1.00 9.93  ? ? ? ? ? ? 23 VAL A C   1 
ATOM   185 O O   . VAL A 1 24 ? -5.036  12.576 67.021 1.00 11.74 ? ? ? ? ? ? 23 VAL A O   1 
ATOM   186 C CB  . VAL A 1 24 ? -3.437  12.677 64.129 1.00 11.08 ? ? ? ? ? ? 23 VAL A CB  1 
ATOM   187 C CG1 . VAL A 1 24 ? -3.248  14.048 64.750 1.00 14.56 ? ? ? ? ? ? 23 VAL A CG1 1 
ATOM   188 C CG2 . VAL A 1 24 ? -2.067  12.301 63.566 1.00 13.55 ? ? ? ? ? ? 23 VAL A CG2 1 
ATOM   189 N N   . SER A 1 25 ? -6.376  12.036 65.280 1.00 10.13 ? ? ? ? ? ? 24 SER A N   1 
ATOM   190 C CA  . SER A 1 25 ? -7.559  12.435 66.068 1.00 10.60 ? ? ? ? ? ? 24 SER A CA  1 
ATOM   191 C C   . SER A 1 25 ? -7.735  11.577 67.317 1.00 11.11 ? ? ? ? ? ? 24 SER A C   1 
ATOM   192 O O   . SER A 1 25 ? -8.093  12.135 68.390 1.00 11.63 ? ? ? ? ? ? 24 SER A O   1 
ATOM   193 C CB  . SER A 1 25 ? -8.778  12.316 65.135 1.00 14.89 ? ? ? ? ? ? 24 SER A CB  1 
ATOM   194 O OG  . SER A 1 25 ? -8.863  13.482 64.332 1.00 21.18 ? ? ? ? ? ? 24 SER A OG  1 
ATOM   195 N N   . ALA A 1 26 ? -7.509  10.306 67.186 1.00 11.39 ? ? ? ? ? ? 25 ALA A N   1 
ATOM   196 C CA  . ALA A 1 26 ? -7.674  9.439  68.390 1.00 10.43 ? ? ? ? ? ? 25 ALA A CA  1 
ATOM   197 C C   . ALA A 1 26 ? -6.630  9.820  69.432 1.00 11.10 ? ? ? ? ? ? 25 ALA A C   1 
ATOM   198 O O   . ALA A 1 26 ? -6.967  9.909  70.660 1.00 11.84 ? ? ? ? ? ? 25 ALA A O   1 
ATOM   199 C CB  . ALA A 1 26 ? -7.608  7.959  68.035 1.00 12.08 ? ? ? ? ? ? 25 ALA A CB  1 
ATOM   200 N N   . LEU A 1 27 ? -5.409  10.116 69.025 1.00 10.09 ? ? ? ? ? ? 26 LEU A N   1 
ATOM   201 C CA  . LEU A 1 27 ? -4.334  10.513 69.965 1.00 10.11 ? ? ? ? ? ? 26 LEU A CA  1 
ATOM   202 C C   . LEU A 1 27 ? -4.653  11.851 70.607 1.00 9.66  ? ? ? ? ? ? 26 LEU A C   1 
ATOM   203 O O   . LEU A 1 27 ? -4.423  12.015 71.878 1.00 10.09 ? ? ? ? ? ? 26 LEU A O   1 
ATOM   204 C CB  . LEU A 1 27 ? -2.966  10.568 69.274 1.00 10.39 ? ? ? ? ? ? 26 LEU A CB  1 
ATOM   205 C CG  . LEU A 1 27 ? -1.720  10.662 70.187 1.00 11.98 ? ? ? ? ? ? 26 LEU A CG  1 
ATOM   206 C CD1 . LEU A 1 27 ? -1.648  9.573  71.234 1.00 14.88 ? ? ? ? ? ? 26 LEU A CD1 1 
ATOM   207 C CD2 . LEU A 1 27 ? -0.434  10.614 69.350 1.00 14.29 ? ? ? ? ? ? 26 LEU A CD2 1 
ATOM   208 N N   . LYS A 1 28 ? -5.171  12.793 69.883 1.00 9.31  ? ? ? ? ? ? 27 LYS A N   1 
ATOM   209 C CA  . LYS A 1 28 ? -5.547  14.113 70.403 1.00 8.47  ? ? ? ? ? ? 27 LYS A CA  1 
ATOM   210 C C   . LYS A 1 28 ? -6.600  13.957 71.497 1.00 9.87  ? ? ? ? ? ? 27 LYS A C   1 
ATOM   211 O O   . LYS A 1 28 ? -6.564  14.629 72.568 1.00 10.55 ? ? ? ? ? ? 27 LYS A O   1 
ATOM   212 C CB  . LYS A 1 28 ? -6.076  14.982 69.240 1.00 10.56 ? ? ? ? ? ? 27 LYS A CB  1 
ATOM   213 C CG  . LYS A 1 28 ? -6.358  16.408 69.754 1.00 11.35 ? ? ? ? ? ? 27 LYS A CG  1 
ATOM   214 C CD  . LYS A 1 28 ? -6.631  17.336 68.569 1.00 14.20 ? ? ? ? ? ? 27 LYS A CD  1 
ATOM   215 C CE  . LYS A 1 28 ? -6.880  18.790 68.882 1.00 16.54 ? ? ? ? ? ? 27 LYS A CE  1 
ATOM   216 N NZ  . LYS A 1 28 ? -8.212  19.021 69.517 1.00 16.26 ? ? ? ? ? ? 27 LYS A NZ  1 
ATOM   217 N N   . GLU A 1 29 ? -7.581  13.130 71.294 1.00 10.12 ? ? ? ? ? ? 28 GLU A N   1 
ATOM   218 C CA  . GLU A 1 29 ? -8.626  12.898 72.310 1.00 12.42 ? ? ? ? ? ? 28 GLU A CA  1 
ATOM   219 C C   . GLU A 1 29 ? -8.003  12.260 73.567 1.00 10.49 ? ? ? ? ? ? 28 GLU A C   1 
ATOM   220 O O   . GLU A 1 29 ? -8.386  12.688 74.675 1.00 12.02 ? ? ? ? ? ? 28 GLU A O   1 
ATOM   221 C CB  . GLU A 1 29 ? -9.757  12.062 71.737 1.00 11.62 ? ? ? ? ? ? 28 GLU A CB  1 
ATOM   222 C CG  . GLU A 1 29 ? -10.891 11.803 72.748 1.00 14.61 ? ? ? ? ? ? 28 GLU A CG  1 
ATOM   223 C CD  . GLU A 1 29 ? -11.528 13.016 73.370 1.00 15.09 ? ? ? ? ? ? 28 GLU A CD  1 
ATOM   224 O OE1 . GLU A 1 29 ? -11.620 14.149 72.849 1.00 15.67 ? ? ? ? ? ? 28 GLU A OE1 1 
ATOM   225 O OE2 . GLU A 1 29 ? -12.048 12.871 74.541 1.00 17.05 ? ? ? ? ? ? 28 GLU A OE2 1 
ATOM   226 N N   . LYS A 1 30 ? -7.140  11.299 73.358 1.00 10.94 ? ? ? ? ? ? 29 LYS A N   1 
ATOM   227 C CA  . LYS A 1 30 ? -6.484  10.653 74.522 1.00 9.77  ? ? ? ? ? ? 29 LYS A CA  1 
ATOM   228 C C   . LYS A 1 30 ? -5.690  11.692 75.294 1.00 11.96 ? ? ? ? ? ? 29 LYS A C   1 
ATOM   229 O O   . LYS A 1 30 ? -5.773  11.692 76.579 1.00 13.35 ? ? ? ? ? ? 29 LYS A O   1 
ATOM   230 C CB  . LYS A 1 30 ? -5.648  9.488  74.064 1.00 11.32 ? ? ? ? ? ? 29 LYS A CB  1 
ATOM   231 C CG  . LYS A 1 30 ? -4.987  8.703  75.188 1.00 14.05 ? ? ? ? ? ? 29 LYS A CG  1 
ATOM   232 C CD  . LYS A 1 30 ? -4.342  7.416  74.712 1.00 13.21 ? ? ? ? ? ? 29 LYS A CD  1 
ATOM   233 C CE  . LYS A 1 30 ? -3.670  6.665  75.838 1.00 14.45 ? ? ? ? ? ? 29 LYS A CE  1 
ATOM   234 N NZ  . LYS A 1 30 ? -2.934  5.448  75.482 1.00 14.18 ? ? ? ? ? ? 29 LYS A NZ  1 
ATOM   235 N N   . VAL A 1 31 ? -4.977  12.600 74.669 1.00 9.60  ? ? ? ? ? ? 30 VAL A N   1 
ATOM   236 C CA  . VAL A 1 31 ? -4.169  13.620 75.327 1.00 10.05 ? ? ? ? ? ? 30 VAL A CA  1 
ATOM   237 C C   . VAL A 1 31 ? -5.126  14.576 75.997 1.00 10.72 ? ? ? ? ? ? 30 VAL A C   1 
ATOM   238 O O   . VAL A 1 31 ? -4.797  14.995 77.144 1.00 11.55 ? ? ? ? ? ? 30 VAL A O   1 
ATOM   239 C CB  . VAL A 1 31 ? -3.197  14.303 74.384 1.00 10.21 ? ? ? ? ? ? 30 VAL A CB  1 
ATOM   240 C CG1 . VAL A 1 31 ? -2.476  15.451 75.101 1.00 10.95 ? ? ? ? ? ? 30 VAL A CG1 1 
ATOM   241 C CG2 . VAL A 1 31 ? -2.124  13.316 73.908 1.00 11.77 ? ? ? ? ? ? 30 VAL A CG2 1 
ATOM   242 N N   . SER A 1 32 ? -6.262  14.926 75.456 1.00 10.15 ? ? ? ? ? ? 31 SER A N   1 
ATOM   243 C CA  . SER A 1 32 ? -7.201  15.821 76.138 1.00 10.21 ? ? ? ? ? ? 31 SER A CA  1 
ATOM   244 C C   . SER A 1 32 ? -7.796  15.173 77.394 1.00 11.00 ? ? ? ? ? ? 31 SER A C   1 
ATOM   245 O O   . SER A 1 32 ? -8.131  15.980 78.304 1.00 12.46 ? ? ? ? ? ? 31 SER A O   1 
ATOM   246 C CB  . SER A 1 32 ? -8.327  16.169 75.140 1.00 12.17 ? ? ? ? ? ? 31 SER A CB  1 
ATOM   247 O OG  . SER A 1 32 ? -7.850  17.167 74.222 1.00 15.12 ? ? ? ? ? ? 31 SER A OG  1 
ATOM   248 N N   . ALA A 1 33 ? -7.890  13.900 77.410 1.00 10.46 ? ? ? ? ? ? 32 ALA A N   1 
ATOM   249 C CA  . ALA A 1 33 ? -8.354  13.206 78.624 1.00 12.80 ? ? ? ? ? ? 32 ALA A CA  1 
ATOM   250 C C   . ALA A 1 33 ? -7.289  13.373 79.719 1.00 12.57 ? ? ? ? ? ? 32 ALA A C   1 
ATOM   251 O O   . ALA A 1 33 ? -7.676  13.394 80.913 1.00 16.30 ? ? ? ? ? ? 32 ALA A O   1 
ATOM   252 C CB  . ALA A 1 33 ? -8.669  11.766 78.373 1.00 15.30 ? ? ? ? ? ? 32 ALA A CB  1 
ATOM   253 N N   . LEU A 1 34 ? -6.047  13.520 79.415 1.00 13.17 ? ? ? ? ? ? 33 LEU A N   1 
ATOM   254 C CA  . LEU A 1 34 ? -5.006  13.805 80.398 1.00 13.46 ? ? ? ? ? ? 33 LEU A CA  1 
ATOM   255 C C   . LEU A 1 34 ? -4.945  15.255 80.801 1.00 14.59 ? ? ? ? ? ? 33 LEU A C   1 
ATOM   256 O O   . LEU A 1 34 ? -4.648  15.574 81.984 1.00 16.97 ? ? ? ? ? ? 33 LEU A O   1 
ATOM   257 C CB  . LEU A 1 34 ? -3.614  13.369 79.886 1.00 11.70 ? ? ? ? ? ? 33 LEU A CB  1 
ATOM   258 C CG  . LEU A 1 34 ? -3.468  11.865 79.572 1.00 14.96 ? ? ? ? ? ? 33 LEU A CG  1 
ATOM   259 C CD1 . LEU A 1 34 ? -2.098  11.538 78.996 1.00 13.91 ? ? ? ? ? ? 33 LEU A CD1 1 
ATOM   260 C CD2 . LEU A 1 34 ? -3.792  11.049 80.825 1.00 18.09 ? ? ? ? ? ? 33 LEU A CD2 1 
ATOM   261 N N   . LYS A 1 35 ? -5.098  16.183 79.869 1.00 13.45 ? ? ? ? ? ? 34 LYS A N   1 
ATOM   262 C CA  . LYS A 1 35 ? -4.876  17.577 80.139 1.00 15.13 ? ? ? ? ? ? 34 LYS A CA  1 
ATOM   263 C C   . LYS A 1 35 ? -5.769  18.427 79.238 1.00 13.77 ? ? ? ? ? ? 34 LYS A C   1 
ATOM   264 O O   . LYS A 1 35 ? -5.669  18.287 78.004 1.00 12.80 ? ? ? ? ? ? 34 LYS A O   1 
ATOM   265 C CB  . LYS A 1 35 ? -3.441  18.045 79.877 1.00 21.05 ? ? ? ? ? ? 34 LYS A CB  1 
ATOM   266 C CG  . LYS A 1 35 ? -3.247  19.518 79.540 1.00 29.48 ? ? ? ? ? ? 34 LYS A CG  1 
ATOM   267 C CD  . LYS A 1 35 ? -2.611  20.253 80.703 1.00 35.16 ? ? ? ? ? ? 34 LYS A CD  1 
ATOM   268 C CE  . LYS A 1 35 ? -2.878  19.559 82.030 1.00 36.70 ? ? ? ? ? ? 34 LYS A CE  1 
ATOM   269 N NZ  . LYS A 1 35 ? -1.637  19.501 82.867 1.00 36.60 ? ? ? ? ? ? 34 LYS A NZ  1 
ATOM   270 N N   . GLU A 1 36 ? -6.582  19.283 79.876 1.00 18.39 ? ? ? ? ? ? 35 GLU A N   1 
ATOM   271 C CA  . GLU A 1 36 ? -7.315  20.384 79.239 1.00 27.43 ? ? ? ? ? ? 35 GLU A CA  1 
ATOM   272 C C   . GLU A 1 36 ? -6.359  21.548 79.302 1.00 25.78 ? ? ? ? ? ? 35 GLU A C   1 
ATOM   273 O O   . GLU A 1 36 ? -5.383  21.510 78.575 1.00 22.38 ? ? ? ? ? ? 35 GLU A O   1 
ATOM   274 C CB  . GLU A 1 36 ? -8.661  20.693 79.968 1.00 38.38 ? ? ? ? ? ? 35 GLU A CB  1 
ATOM   275 C CG  . GLU A 1 36 ? -8.611  21.292 81.366 1.00 39.30 ? ? ? ? ? ? 35 GLU A CG  1 
ATOM   276 C CD  . GLU A 1 36 ? -8.201  20.311 82.474 1.00 23.38 ? ? ? ? ? ? 35 GLU A CD  1 
ATOM   277 O OE1 . GLU A 1 36 ? -7.039  19.941 82.481 1.00 22.28 ? ? ? ? ? ? 35 GLU A OE1 1 
ATOM   278 O OE2 . GLU A 1 36 ? -9.067  20.011 83.347 1.00 34.70 ? ? ? ? ? ? 35 GLU A OE2 1 
ATOM   279 O OXT . GLU A 1 36 ? -6.390  22.382 80.282 1.00 57.21 ? ? ? ? ? ? 35 GLU A OXT 1 
HETATM 280 S S   . SO4 B 2 .  ? -11.195 19.376 67.620 0.33 26.96 ? ? ? ? ? ? 36 SO4 A S   1 
HETATM 281 O O1  . SO4 B 2 .  ? -10.351 18.358 68.156 1.00 92.57 ? ? ? ? ? ? 36 SO4 A O1  1 
HETATM 282 O O3  . SO4 B 2 .  ? -11.178 19.365 66.179 0.33 22.24 ? ? ? ? ? ? 36 SO4 A O3  1 
HETATM 283 O O   . HOH C 3 .  ? -1.301  6.378  73.206 1.00 16.84 ? ? ? ? ? ? 37 HOH A O   1 
HETATM 284 O O   . HOH C 3 .  ? -9.244  8.522  71.723 1.00 23.10 ? ? ? ? ? ? 38 HOH A O   1 
HETATM 285 O O   . HOH C 3 .  ? 2.016   6.666  62.604 1.00 18.04 ? ? ? ? ? ? 39 HOH A O   1 
HETATM 286 O O   . HOH C 3 .  ? -10.144 14.137 68.433 1.00 17.47 ? ? ? ? ? ? 40 HOH A O   1 
HETATM 287 O O   . HOH C 3 .  ? -11.503 14.816 76.756 1.00 19.76 ? ? ? ? ? ? 41 HOH A O   1 
HETATM 288 O O   . HOH C 3 .  ? -6.098  9.377  43.112 1.00 24.83 ? ? ? ? ? ? 42 HOH A O   1 
HETATM 289 O O   . HOH C 3 .  ? -7.759  4.220  41.174 1.00 29.16 ? ? ? ? ? ? 43 HOH A O   1 
HETATM 290 O O   . HOH C 3 .  ? 2.078   3.032  66.237 1.00 21.62 ? ? ? ? ? ? 44 HOH A O   1 
HETATM 291 O O   . HOH C 3 .  ? -4.967  6.801  70.655 1.00 28.90 ? ? ? ? ? ? 45 HOH A O   1 
HETATM 292 O O   . HOH C 3 .  ? -3.858  6.833  68.065 1.00 18.20 ? ? ? ? ? ? 46 HOH A O   1 
HETATM 293 O O   . HOH C 3 .  ? -10.657 15.491 70.623 1.00 15.28 ? ? ? ? ? ? 47 HOH A O   1 
HETATM 294 O O   . HOH C 3 .  ? -9.494  5.192  48.827 1.00 31.71 ? ? ? ? ? ? 48 HOH A O   1 
HETATM 295 O O   . HOH C 3 .  ? -1.626  1.611  36.427 1.00 29.44 ? ? ? ? ? ? 49 HOH A O   1 
HETATM 296 O O   . HOH C 3 .  ? -11.555 10.221 75.687 1.00 36.68 ? ? ? ? ? ? 50 HOH A O   1 
HETATM 297 O O   . HOH C 3 .  ? 7.969   7.452  32.249 1.00 40.98 ? ? ? ? ? ? 51 HOH A O   1 
HETATM 298 O O   . HOH C 3 .  ? 2.760   5.885  49.492 1.00 27.50 ? ? ? ? ? ? 52 HOH A O   1 
HETATM 299 O O   . HOH C 3 .  ? -9.171  17.484 71.799 1.00 19.19 ? ? ? ? ? ? 53 HOH A O   1 
HETATM 300 O O   . HOH C 3 .  ? 0.000   12.912 52.111 0.33 33.92 ? ? ? ? ? ? 54 HOH A O   1 
HETATM 301 O O   . HOH C 3 .  ? 0.183   2.069  34.700 1.00 28.74 ? ? ? ? ? ? 55 HOH A O   1 
HETATM 302 O O   . HOH C 3 .  ? -2.997  5.238  71.713 1.00 18.06 ? ? ? ? ? ? 56 HOH A O   1 
HETATM 303 O O   . HOH C 3 .  ? 1.689   0.810  43.990 1.00 43.84 ? ? ? ? ? ? 57 HOH A O   1 
HETATM 304 O O   . HOH C 3 .  ? 4.038   4.455  52.476 1.00 33.41 ? ? ? ? ? ? 58 HOH A O   1 
HETATM 305 O O   . HOH C 3 .  ? -7.319  16.082 61.125 1.00 35.55 ? ? ? ? ? ? 59 HOH A O   1 
HETATM 306 O O   . HOH C 3 .  ? 0.000   12.912 75.677 0.33 36.92 ? ? ? ? ? ? 60 HOH A O   1 
HETATM 307 O O   . HOH C 3 .  ? 0.000   0.000  37.699 0.33 27.68 ? ? ? ? ? ? 61 HOH A O   1 
HETATM 308 O O   . HOH C 3 .  ? -12.594 12.747 67.046 1.00 25.77 ? ? ? ? ? ? 62 HOH A O   1 
HETATM 309 O O   . HOH C 3 .  ? -11.183 6.456  67.907 0.33 26.21 ? ? ? ? ? ? 63 HOH A O   1 
HETATM 310 O O   . HOH C 3 .  ? -7.510  7.454  35.170 1.00 38.49 ? ? ? ? ? ? 64 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  ACE 1  0  0  ACE ACE A . n 
A 1 2  LYS 2  1  1  LYS LYS A . n 
A 1 3  VAL 3  2  2  VAL VAL A . n 
A 1 4  SER 4  3  3  SER SER A . n 
A 1 5  ALA 5  4  4  ALA ALA A . n 
A 1 6  LEU 6  5  5  LEU LEU A . n 
A 1 7  LYS 7  6  6  LYS LYS A . n 
A 1 8  GLU 8  7  7  GLU GLU A . n 
A 1 9  LYS 9  8  8  LYS LYS A . n 
A 1 10 VAL 10 9  9  VAL VAL A . n 
A 1 11 SER 11 10 10 SER SER A . n 
A 1 12 ALA 12 11 11 ALA ALA A . n 
A 1 13 LEU 13 12 12 LEU LEU A . n 
A 1 14 LYS 14 13 13 LYS LYS A . n 
A 1 15 GLU 15 14 14 GLU GLU A . n 
A 1 16 GLN 16 15 15 GLN GLN A . n 
A 1 17 PHE 17 16 16 PHE PHE A . n 
A 1 18 LEU 18 17 17 LEU LEU A . n 
A 1 19 MET 19 18 18 MET MET A . n 
A 1 20 LEU 20 19 19 LEU LEU A . n 
A 1 21 MET 21 20 20 MET MET A . n 
A 1 22 PHE 22 21 21 PHE PHE A . n 
A 1 23 LYS 23 22 22 LYS LYS A . n 
A 1 24 VAL 24 23 23 VAL VAL A . n 
A 1 25 SER 25 24 24 SER SER A . n 
A 1 26 ALA 26 25 25 ALA ALA A . n 
A 1 27 LEU 27 26 26 LEU LEU A . n 
A 1 28 LYS 28 27 27 LYS LYS A . n 
A 1 29 GLU 29 28 28 GLU GLU A . n 
A 1 30 LYS 30 29 29 LYS LYS A . n 
A 1 31 VAL 31 30 30 VAL VAL A . n 
A 1 32 SER 32 31 31 SER SER A . n 
A 1 33 ALA 33 32 32 ALA ALA A . n 
A 1 34 LEU 34 33 33 LEU LEU A . n 
A 1 35 LYS 35 34 34 LYS LYS A . n 
A 1 36 GLU 36 35 35 GLU GLU A . n 
# 
_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   trimeric 
_pdbx_struct_assembly.oligomeric_count     3 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1,2,3 
_pdbx_struct_assembly_gen.asym_id_list      A,B,C 
# 
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)' 4790 ? 
1 'SSA (A^2)'  7170 ? 
1 MORE         -47  ? 
# 
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 x,y,z        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 -y+1,x-y+1,z -0.5000000000 -0.8660254038 0.0000000000 11.1825000000  0.8660254038  
-0.5000000000 0.0000000000 19.3686581556 0.0000000000 0.0000000000 1.0000000000 0.0000000000 
3 'crystal symmetry operation' 3_565 -x+y,-x+1,z  -0.5000000000 0.8660254038  0.0000000000 -11.1825000000 -0.8660254038 
-0.5000000000 0.0000000000 19.3686581556 0.0000000000 0.0000000000 1.0000000000 0.0000000000 
# 
loop_
_software.name 
_software.classification 
_software.version 
_software.citation_id 
_software.pdbx_ordinal 
HKL-2000 'data collection' . ? 1 
AMoRE    'model building'  . ? 2 
REFMAC   refinement        5 ? 3 
# 
loop_
_pdbx_unobs_or_zero_occ_atoms.id 
_pdbx_unobs_or_zero_occ_atoms.polymer_flag 
_pdbx_unobs_or_zero_occ_atoms.occupancy_flag 
_pdbx_unobs_or_zero_occ_atoms.PDB_model_num 
_pdbx_unobs_or_zero_occ_atoms.auth_asym_id 
_pdbx_unobs_or_zero_occ_atoms.auth_comp_id 
_pdbx_unobs_or_zero_occ_atoms.auth_seq_id 
_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code 
_pdbx_unobs_or_zero_occ_atoms.auth_atom_id 
_pdbx_unobs_or_zero_occ_atoms.label_alt_id 
1 N 1 1 A SO4 36 ? O2 ? 
2 N 1 1 A SO4 36 ? O4 ? 
# 
_pdbx_version.entry_id        3TQ2 
_pdbx_version.revision_date   2012-09-26 
_pdbx_version.major_version   4 
_pdbx_version.minor_version   0000 
_pdbx_version.revision_type   'Initial release' 
_pdbx_version.details         'Initial release' 
# 
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  36 1  SO4 SO4 A . 
C 3 HOH 1  37 1  HOH HOH A . 
C 3 HOH 2  38 2  HOH HOH A . 
C 3 HOH 3  39 3  HOH HOH A . 
C 3 HOH 4  40 4  HOH HOH A . 
C 3 HOH 5  41 5  HOH HOH A . 
C 3 HOH 6  42 6  HOH HOH A . 
C 3 HOH 7  43 7  HOH HOH A . 
C 3 HOH 8  44 8  HOH HOH A . 
C 3 HOH 9  45 9  HOH HOH A . 
C 3 HOH 10 46 10 HOH HOH A . 
C 3 HOH 11 47 11 HOH HOH A . 
C 3 HOH 12 48 12 HOH HOH A . 
C 3 HOH 13 49 13 HOH HOH A . 
C 3 HOH 14 50 14 HOH HOH A . 
C 3 HOH 15 51 15 HOH HOH A . 
C 3 HOH 16 52 16 HOH HOH A . 
C 3 HOH 17 53 17 HOH HOH A . 
C 3 HOH 18 54 18 HOH HOH A . 
C 3 HOH 19 55 19 HOH HOH A . 
C 3 HOH 20 56 20 HOH HOH A . 
C 3 HOH 21 57 21 HOH HOH A . 
C 3 HOH 22 58 22 HOH HOH A . 
C 3 HOH 23 59 23 HOH HOH A . 
C 3 HOH 24 60 24 HOH HOH A . 
C 3 HOH 25 61 25 HOH HOH A . 
C 3 HOH 26 62 26 HOH HOH A . 
C 3 HOH 27 63 28 HOH HOH A . 
C 3 HOH 28 64 29 HOH HOH A . 
# 
_pdbx_validate_symm_contact.id                1 
_pdbx_validate_symm_contact.PDB_model_num     1 
_pdbx_validate_symm_contact.auth_atom_id_1    S 
_pdbx_validate_symm_contact.auth_asym_id_1    A 
_pdbx_validate_symm_contact.auth_comp_id_1    SO4 
_pdbx_validate_symm_contact.auth_seq_id_1     36 
_pdbx_validate_symm_contact.PDB_ins_code_1    ? 
_pdbx_validate_symm_contact.label_alt_id_1    ? 
_pdbx_validate_symm_contact.site_symmetry_1   1_555 
_pdbx_validate_symm_contact.auth_atom_id_2    O1 
_pdbx_validate_symm_contact.auth_asym_id_2    A 
_pdbx_validate_symm_contact.auth_comp_id_2    SO4 
_pdbx_validate_symm_contact.auth_seq_id_2     36 
_pdbx_validate_symm_contact.PDB_ins_code_2    ? 
_pdbx_validate_symm_contact.label_alt_id_2    ? 
_pdbx_validate_symm_contact.site_symmetry_2   3_465 
_pdbx_validate_symm_contact.dist              1.40 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
2 'SULFATE ION' SO4 
3 water         HOH 
# 
