data_4NP8
# 
_entry.id   4NP8 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    4.037 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
loop_
_database_2.database_id 
_database_2.database_code 
PDB  4NP8       
RCSB RCSB083483 
# 
_database_PDB_rev.num             1 
_database_PDB_rev.date            2013-12-18 
_database_PDB_rev.date_original   2013-11-20 
_database_PDB_rev.mod_type        0 
_database_PDB_rev.replaces        4NP8 
_database_PDB_rev.status          ? 
# 
_pdbx_database_PDB_obs_spr.id               SPRSDE 
_pdbx_database_PDB_obs_spr.date             2013-12-18 
_pdbx_database_PDB_obs_spr.pdb_id           4NP8 
_pdbx_database_PDB_obs_spr.replace_pdb_id   3FQP 
# 
loop_
_pdbx_database_related.db_name 
_pdbx_database_related.db_id 
_pdbx_database_related.details 
_pdbx_database_related.content_type 
PDB 2ON9 'SAME SEQUENCE, BUT DIFFERENT PACKING.'          unspecified 
PDB 3OVL 'SAME SEQUENCE, BUT WITH ORANGE G LIGAND BOUND.' unspecified 
# 
_pdbx_database_status.entry_id                       4NP8 
_pdbx_database_status.status_code                    REL 
_pdbx_database_status.deposit_site                   RCSB 
_pdbx_database_status.process_site                   RCSB 
_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 
'Landau, M.'     1 
'Eisenberg, D.'  2 
'Sawaya, M.R.'   3 
'Dannenberg, J.' 4 
'Kobko, N.'      5 
# 
_citation.id                        primary 
_citation.title                     'Molecular mechanisms for protein-encoded inheritance.' 
_citation.journal_abbrev            Nat.Struct.Mol.Biol. 
_citation.journal_volume            16 
_citation.page_first                973 
_citation.page_last                 978 
_citation.year                      2009 
_citation.journal_id_ASTM           ? 
_citation.country                   US 
_citation.journal_id_ISSN           1545-9993 
_citation.journal_id_CSD            ? 
_citation.book_publisher            ? 
_citation.pdbx_database_id_PubMed   19684598 
_citation.pdbx_database_id_DOI      10.1038/nsmb.1643 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
primary 'Wiltzius, J.J.'  1  
primary 'Landau, M.'      2  
primary 'Nelson, R.'      3  
primary 'Sawaya, M.R.'    4  
primary 'Apostol, M.I.'   5  
primary 'Goldschmidt, L.' 6  
primary 'Soriaga, A.B.'   7  
primary 'Cascio, D.'      8  
primary 'Rajashankar, K.' 9  
primary 'Eisenberg, D.'   10 
# 
_cell.length_a           28.635 
_cell.length_b           4.880 
_cell.length_c           35.807 
_cell.angle_alpha        90.000 
_cell.angle_beta         110.470 
_cell.angle_gamma        90.000 
_cell.entry_id           4NP8 
_cell.pdbx_unique_axis   ? 
_cell.Z_PDB              4 
_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.space_group_name_H-M             'C 1 2 1' 
_symmetry.entry_id                         4NP8 
_symmetry.pdbx_full_space_group_name_H-M   ? 
_symmetry.Int_Tables_number                ? 
_symmetry.cell_setting                     ? 
_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 
_entity.pdbx_mutation 
_entity.pdbx_fragment 
_entity.pdbx_ec 
1 polymer syn 'Microtubule-associated protein tau' 749.926 1 ? ? 'UNP residues 623-628' ? 
2 water   nat water                                18.015  1 ? ? ?                      ? 
# 
loop_
_entity_keywords.entity_id 
_entity_keywords.text 
1 ? 
2 ? 
# 
loop_
_entity_name_com.entity_id 
_entity_name_com.name 
1 'Neurofibrillary tangle protein, Paired helical filament-tau, PHF-tau' 
2 ?                                                                      
# 
_entity_poly.entity_id                      1 
_entity_poly.type                           'polypeptide(L)' 
_entity_poly.nstd_linkage                   no 
_entity_poly.nstd_monomer                   no 
_entity_poly.pdbx_seq_one_letter_code       VQIVYK 
_entity_poly.pdbx_seq_one_letter_code_can   VQIVYK 
_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 VAL n 
1 2 GLN n 
1 3 ILE n 
1 4 VAL n 
1 5 TYR n 
1 6 LYS n 
# 
_pdbx_entity_src_syn.entity_id              1 
_pdbx_entity_src_syn.organism_scientific    'Homo sapiens' 
_pdbx_entity_src_syn.organism_common_name   human 
_pdbx_entity_src_syn.ncbi_taxonomy_id       9606 
_pdbx_entity_src_syn.details                ? 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    UNP 
_struct_ref.db_code                    TAU_HUMAN 
_struct_ref.pdbx_db_accession          P10636 
_struct_ref.entity_id                  1 
_struct_ref.pdbx_seq_one_letter_code   VQIVYK 
_struct_ref.pdbx_align_begin           623 
_struct_ref.biol_id                    . 
# 
_struct_ref_seq.align_id                      1 
_struct_ref_seq.ref_id                        1 
_struct_ref_seq.pdbx_PDB_id_code              4NP8 
_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                 6 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             P10636 
_struct_ref_seq.db_align_beg                  623 
_struct_ref_seq.db_align_end                  628 
_struct_ref_seq.pdbx_auth_seq_align_beg       1 
_struct_ref_seq.pdbx_auth_seq_align_end       6 
# 
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 
VAL 'L-peptide linking' y VALINE     ? 'C5 H11 N O2'    117.147 
GLN 'L-peptide linking' y GLUTAMINE  ? 'C5 H10 N2 O3'   146.146 
ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2'    131.174 
TYR 'L-peptide linking' y TYROSINE   ? 'C9 H11 N O3'    181.191 
LYS 'L-peptide linking' y LYSINE     ? 'C6 H15 N2 O2 1' 147.197 
HOH NON-POLYMER         . WATER      ? 'H2 O'           18.015  
# 
_exptl.crystals_number   1 
_exptl.entry_id          4NP8 
_exptl.method            'X-RAY DIFFRACTION' 
# 
_exptl_crystal.id                    1 
_exptl_crystal.density_Matthews      1.56 
_exptl_crystal.density_meas          ? 
_exptl_crystal.density_percent_sol   21.29 
_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.pH              7.5 
_exptl_crystal_grow.temp            298 
_exptl_crystal_grow.pdbx_details    
;reservoir contained 14% iso-Propanol, 0.07M HEPES-Na pH 7.5, 0.14M Sodium Citrate, and 30% Glycerol, vapor diffusion, hanging drop, temperature 298K
;
_exptl_crystal_grow.temp_details    ? 
_exptl_crystal_grow.pdbx_pH_range   ? 
# 
_diffrn.id                     1 
_diffrn.ambient_temp           100 
_diffrn.ambient_temp_details   ? 
_diffrn.crystal_id             1 
# 
_diffrn_detector.diffrn_id              1 
_diffrn_detector.detector               CCD 
_diffrn_detector.type                   'ADSC QUANTUM 315' 
_diffrn_detector.pdbx_collection_date   2008-02-25 
_diffrn_detector.details                ? 
# 
_diffrn_radiation.diffrn_id                        1 
_diffrn_radiation.pdbx_diffrn_protocol             'SINGLE WAVELENGTH' 
_diffrn_radiation.monochromator                    ? 
_diffrn_radiation.wavelength_id                    1 
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l   M 
_diffrn_radiation.pdbx_scattering_type             x-ray 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.9792 
_diffrn_radiation_wavelength.wt           1.0 
# 
_diffrn_source.diffrn_id                   1 
_diffrn_source.source                      SYNCHROTRON 
_diffrn_source.type                        'APS BEAMLINE 24-ID-E' 
_diffrn_source.pdbx_wavelength_list        0.9792 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_site       APS 
_diffrn_source.pdbx_synchrotron_beamline   24-ID-E 
# 
_reflns.entry_id                     4NP8 
_reflns.observed_criterion_sigma_F   ? 
_reflns.observed_criterion_sigma_I   -3.0 
_reflns.d_resolution_high            1.50 
_reflns.d_resolution_low             90 
_reflns.number_all                   825 
_reflns.number_obs                   825 
_reflns.percent_possible_obs         94.4 
_reflns.pdbx_Rmerge_I_obs            0.1600 
_reflns.pdbx_Rsym_value              ? 
_reflns.pdbx_netI_over_sigmaI        8.1 
_reflns.B_iso_Wilson_estimate        15.1 
_reflns.pdbx_redundancy              4.1 
_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 
# 
_reflns_shell.d_res_high             1.50 
_reflns_shell.d_res_low              1.62 
_reflns_shell.percent_possible_obs   ? 
_reflns_shell.percent_possible_all   82.1 
_reflns_shell.Rmerge_I_obs           0.3760 
_reflns_shell.meanI_over_sigI_obs    4.7 
_reflns_shell.pdbx_Rsym_value        ? 
_reflns_shell.pdbx_redundancy        4.0 
_reflns_shell.number_unique_all      156 
_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 
# 
_computing.entry_id                           4NP8 
_computing.pdbx_data_reduction_ii             DENZO 
_computing.pdbx_data_reduction_ds             SCALEPACK 
_computing.data_collection                    ? 
_computing.structure_solution                 PHASER 
_computing.structure_refinement               'REFMAC 5.7.0029' 
_computing.pdbx_structure_refinement_method   ? 
# 
_refine.entry_id                               4NP8 
_refine.ls_d_res_high                          1.5100 
_refine.ls_d_res_low                           16.7800 
_refine.pdbx_ls_sigma_F                        0.000 
_refine.pdbx_data_cutoff_high_absF             ? 
_refine.pdbx_data_cutoff_low_absF              ? 
_refine.ls_percent_reflns_obs                  92.5800 
_refine.ls_number_reflns_obs                   823 
_refine.ls_number_reflns_all                   ? 
_refine.pdbx_ls_cross_valid_method             THROUGHOUT 
_refine.pdbx_R_Free_selection_details          RANDOM 
_refine.details                                
'HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES      : REFINED INDIVIDUALLY' 
_refine.ls_R_factor_all                        ? 
_refine.ls_R_factor_obs                        0.1791 
_refine.ls_R_factor_R_work                     0.1770 
_refine.ls_wR_factor_R_work                    0.1940 
_refine.ls_R_factor_R_free                     0.1959 
_refine.ls_wR_factor_R_free                    0.2070 
_refine.ls_percent_reflns_R_free               11.1000 
_refine.ls_number_reflns_R_free                91 
_refine.ls_R_factor_R_free_error               ? 
_refine.B_iso_mean                             7.5741 
_refine.solvent_model_param_bsol               ? 
_refine.solvent_model_param_ksol               ? 
_refine.pdbx_isotropic_thermal_model           ? 
_refine.aniso_B[1][1]                          0.0900 
_refine.aniso_B[2][2]                          -0.2100 
_refine.aniso_B[3][3]                          0.1300 
_refine.aniso_B[1][2]                          0.0000 
_refine.aniso_B[1][3]                          -0.1100 
_refine.aniso_B[2][3]                          -0.0000 
_refine.correlation_coeff_Fo_to_Fc             0.9610 
_refine.correlation_coeff_Fo_to_Fc_free        0.9550 
_refine.overall_SU_R_Cruickshank_DPI           0.0982 
_refine.overall_SU_R_free                      0.0894 
_refine.pdbx_overall_ESU_R                     0.0980 
_refine.pdbx_overall_ESU_R_Free                0.0890 
_refine.overall_SU_ML                          0.0650 
_refine.overall_SU_B                           1.8950 
_refine.solvent_model_details                  MASK 
_refine.pdbx_solvent_vdw_probe_radii           1.2000 
_refine.pdbx_solvent_ion_probe_radii           0.8000 
_refine.pdbx_solvent_shrinkage_radii           0.8000 
_refine.ls_number_parameters                   ? 
_refine.ls_number_restraints                   ? 
_refine.pdbx_starting_model                    2ON9 
_refine.pdbx_method_to_determine_struct        'MOLECULAR REPLACEMENT' 
_refine.pdbx_stereochemistry_target_values     'MAXIMUM LIKELIHOOD' 
_refine.pdbx_stereochem_target_val_spec_case   ? 
_refine.overall_FOM_work_R_set                 0.8187 
_refine.B_iso_max                              26.570 
_refine.B_iso_min                              3.800 
_refine.pdbx_overall_phase_error               ? 
_refine.occupancy_max                          1.000 
_refine.occupancy_min                          0.500 
_refine.pdbx_ls_sigma_I                        ? 
_refine.ls_redundancy_reflns_obs               ? 
_refine.ls_R_factor_R_free_error_details       ? 
_refine.pdbx_data_cutoff_high_rms_absF         ? 
_refine.overall_FOM_free_R_set                 ? 
_refine.pdbx_diffrn_id                         1 
_refine.pdbx_refine_id                         'X-RAY DIFFRACTION' 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.pdbx_number_atoms_protein        53 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         0 
_refine_hist.number_atoms_solvent             1 
_refine_hist.number_atoms_total               54 
_refine_hist.d_res_high                       1.5100 
_refine_hist.d_res_low                        16.7800 
# 
loop_
_refine_ls_restr.type 
_refine_ls_restr.number 
_refine_ls_restr.dev_ideal 
_refine_ls_restr.dev_ideal_target 
_refine_ls_restr.weight 
_refine_ls_restr.pdbx_restraint_function 
_refine_ls_restr.pdbx_refine_id 
r_bond_refined_d       59  0.012  0.020  ? ? 'X-RAY DIFFRACTION' 
r_bond_other_d         70  0.001  0.020  ? ? 'X-RAY DIFFRACTION' 
r_angle_refined_deg    81  1.399  2.014  ? ? 'X-RAY DIFFRACTION' 
r_angle_other_deg      160 0.442  3.000  ? ? 'X-RAY DIFFRACTION' 
r_dihedral_angle_1_deg 7   4.383  5.000  ? ? 'X-RAY DIFFRACTION' 
r_dihedral_angle_2_deg 2   38.771 25.000 ? ? 'X-RAY DIFFRACTION' 
r_dihedral_angle_3_deg 13  9.004  15.000 ? ? 'X-RAY DIFFRACTION' 
r_chiral_restr         11  0.097  0.200  ? ? 'X-RAY DIFFRACTION' 
r_gen_planes_refined   60  0.008  0.020  ? ? 'X-RAY DIFFRACTION' 
r_gen_planes_other     12  0.000  0.020  ? ? 'X-RAY DIFFRACTION' 
# 
_refine_ls_shell.d_res_high                       1.5080 
_refine_ls_shell.d_res_low                        1.5470 
_refine_ls_shell.pdbx_total_number_of_bins_used   20 
_refine_ls_shell.percent_reflns_obs               73.1300 
_refine_ls_shell.number_reflns_R_work             45 
_refine_ls_shell.R_factor_all                     ? 
_refine_ls_shell.R_factor_R_work                  0.2230 
_refine_ls_shell.R_factor_R_free                  0.2760 
_refine_ls_shell.percent_reflns_R_free            ? 
_refine_ls_shell.number_reflns_R_free             4 
_refine_ls_shell.R_factor_R_free_error            ? 
_refine_ls_shell.number_reflns_all                49 
_refine_ls_shell.number_reflns_obs                ? 
_refine_ls_shell.redundancy_reflns_obs            ? 
_refine_ls_shell.pdbx_refine_id                   'X-RAY DIFFRACTION' 
# 
_struct.entry_id                  4NP8 
_struct.title                     
'Structure of an amyloid forming peptide VQIVYK from the second repeat region of tau (alternate polymorph)' 
_struct.pdbx_descriptor           'Microtubule-associated protein tau' 
_struct.pdbx_model_details        ? 
_struct.pdbx_CASP_flag            ? 
_struct.pdbx_model_type_details   ? 
# 
_struct_keywords.entry_id        4NP8 
_struct_keywords.text            'amyloid-like protofibril, PROTEIN FIBRIL' 
_struct_keywords.pdbx_keywords   'PROTEIN FIBRIL' 
# 
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 ? 
# 
_struct_biol.id        1 
_struct_biol.details   
;The biological unit is a pair of beta sheets. One sheet is constructed from chain A and unit cell translations along the b direction (i.e. X,Y+1,Z; X,Y+2,Z; X,Y+3,Z, etc.). The second sheet is constructed from -1/2-X,1/2+Y,-Z; -1/2-X,3/2+Y,-Z; -1/2-X,5/2+Y,-Z; etc.).
;
# 
_atom_sites.entry_id                    4NP8 
_atom_sites.Cartn_transform_axes        ? 
_atom_sites.fract_transf_matrix[1][1]   0.034922 
_atom_sites.fract_transf_matrix[1][2]   0.000000 
_atom_sites.fract_transf_matrix[1][3]   0.013036 
_atom_sites.fract_transf_matrix[2][1]   -0.000000 
_atom_sites.fract_transf_matrix[2][2]   0.204918 
_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]   0.029810 
_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 
# 
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  N N   . VAL A 1 1 ? -11.383 -0.016 2.382  1.00 8.68  ? ? ? ? ? ? 1   VAL A N   1 
ATOM   2  C CA  . VAL A 1 1 ? -10.009 -0.596 2.558  1.00 7.18  ? ? ? ? ? ? 1   VAL A CA  1 
ATOM   3  C C   . VAL A 1 1 ? -9.359  0.025  3.781  1.00 5.67  ? ? ? ? ? ? 1   VAL A C   1 
ATOM   4  O O   . VAL A 1 1 ? -9.293  1.246  3.889  1.00 5.32  ? ? ? ? ? ? 1   VAL A O   1 
ATOM   5  C CB  . VAL A 1 1 ? -9.138  -0.365 1.319  1.00 7.59  ? ? ? ? ? ? 1   VAL A CB  1 
ATOM   6  C CG1 . VAL A 1 1 ? -7.711  -0.834 1.560  1.00 8.59  ? ? ? ? ? ? 1   VAL A CG1 1 
ATOM   7  C CG2 . VAL A 1 1 ? -9.718  -1.052 0.096  1.00 8.49  ? ? ? ? ? ? 1   VAL A CG2 1 
ATOM   8  N N   . GLN A 1 2 ? -8.910  -0.804 4.727  1.00 4.46  ? ? ? ? ? ? 2   GLN A N   1 
ATOM   9  C CA  . GLN A 1 2 ? -8.184  -0.281 5.897  1.00 4.31  ? ? ? ? ? ? 2   GLN A CA  1 
ATOM   10 C C   . GLN A 1 2 ? -6.776  -0.888 5.960  1.00 4.29  ? ? ? ? ? ? 2   GLN A C   1 
ATOM   11 O O   . GLN A 1 2 ? -6.633  -2.117 5.938  1.00 4.08  ? ? ? ? ? ? 2   GLN A O   1 
ATOM   12 C CB  . GLN A 1 2 ? -8.913  -0.648 7.211  1.00 4.21  ? ? ? ? ? ? 2   GLN A CB  1 
ATOM   13 C CG  . GLN A 1 2 ? -8.334  0.018  8.440  1.00 4.44  ? ? ? ? ? ? 2   GLN A CG  1 
ATOM   14 C CD  . GLN A 1 2 ? -8.930  -0.456 9.728  1.00 4.91  ? ? ? ? ? ? 2   GLN A CD  1 
ATOM   15 O OE1 . GLN A 1 2 ? -8.890  -1.639 10.034 1.00 5.38  ? ? ? ? ? ? 2   GLN A OE1 1 
ATOM   16 N NE2 . GLN A 1 2 ? -9.426  0.471  10.517 1.00 5.26  ? ? ? ? ? ? 2   GLN A NE2 1 
ATOM   17 N N   . ILE A 1 3 ? -5.734  -0.066 6.049  1.00 4.16  ? ? ? ? ? ? 3   ILE A N   1 
ATOM   18 C CA  A ILE A 1 3 ? -4.360  -0.573 6.243  0.50 4.08  ? ? ? ? ? ? 3   ILE A CA  1 
ATOM   19 C CA  B ILE A 1 3 ? -4.358  -0.573 6.244  0.50 4.39  ? ? ? ? ? ? 3   ILE A CA  1 
ATOM   20 C C   . ILE A 1 3 ? -3.828  0.082  7.509  1.00 4.10  ? ? ? ? ? ? 3   ILE A C   1 
ATOM   21 O O   . ILE A 1 3 ? -3.877  1.296  7.629  1.00 3.80  ? ? ? ? ? ? 3   ILE A O   1 
ATOM   22 C CB  A ILE A 1 3 ? -3.460  -0.235 5.052  0.50 4.26  ? ? ? ? ? ? 3   ILE A CB  1 
ATOM   23 C CB  B ILE A 1 3 ? -3.405  -0.211 5.099  0.50 5.02  ? ? ? ? ? ? 3   ILE A CB  1 
ATOM   24 C CG1 A ILE A 1 3 ? -3.997  -0.928 3.796  0.50 4.18  ? ? ? ? ? ? 3   ILE A CG1 1 
ATOM   25 C CG1 B ILE A 1 3 ? -4.088  -0.353 3.732  0.50 5.40  ? ? ? ? ? ? 3   ILE A CG1 1 
ATOM   26 C CG2 A ILE A 1 3 ? -2.010  -0.632 5.332  0.50 4.40  ? ? ? ? ? ? 3   ILE A CG2 1 
ATOM   27 C CG2 B ILE A 1 3 ? -2.146  -1.074 5.192  0.50 5.33  ? ? ? ? ? ? 3   ILE A CG2 1 
ATOM   28 C CD1 A ILE A 1 3 ? -3.185  -0.674 2.544  0.50 4.27  ? ? ? ? ? ? 3   ILE A CD1 1 
ATOM   29 C CD1 B ILE A 1 3 ? -4.356  -1.769 3.315  0.50 5.77  ? ? ? ? ? ? 3   ILE A CD1 1 
ATOM   30 N N   . VAL A 1 4 ? -3.360  -0.727 8.459  1.00 4.27  ? ? ? ? ? ? 4   VAL A N   1 
ATOM   31 C CA  . VAL A 1 4 ? -2.852  -0.193 9.726  1.00 5.01  ? ? ? ? ? ? 4   VAL A CA  1 
ATOM   32 C C   . VAL A 1 4 ? -1.439  -0.712 9.946  1.00 4.68  ? ? ? ? ? ? 4   VAL A C   1 
ATOM   33 O O   . VAL A 1 4 ? -1.227  -1.913 9.911  1.00 4.66  ? ? ? ? ? ? 4   VAL A O   1 
ATOM   34 C CB  . VAL A 1 4 ? -3.747  -0.638 10.917 1.00 6.35  ? ? ? ? ? ? 4   VAL A CB  1 
ATOM   35 C CG1 . VAL A 1 4 ? -3.231  -0.097 12.239 1.00 8.30  ? ? ? ? ? ? 4   VAL A CG1 1 
ATOM   36 C CG2 . VAL A 1 4 ? -5.171  -0.190 10.688 1.00 7.62  ? ? ? ? ? ? 4   VAL A CG2 1 
ATOM   37 N N   . TYR A 1 5 ? -0.487  0.208  10.086 1.00 5.23  ? ? ? ? ? ? 5   TYR A N   1 
ATOM   38 C CA  . TYR A 1 5 ? 0.899   -0.131 10.386 1.00 5.91  ? ? ? ? ? ? 5   TYR A CA  1 
ATOM   39 C C   . TYR A 1 5 ? 1.228   0.149  11.833 1.00 7.22  ? ? ? ? ? ? 5   TYR A C   1 
ATOM   40 O O   . TYR A 1 5 ? 1.148   1.299  12.278 1.00 8.70  ? ? ? ? ? ? 5   TYR A O   1 
ATOM   41 C CB  . TYR A 1 5 ? 1.832   0.704  9.527  1.00 6.10  ? ? ? ? ? ? 5   TYR A CB  1 
ATOM   42 C CG  . TYR A 1 5 ? 1.720   0.503  8.044  1.00 6.41  ? ? ? ? ? ? 5   TYR A CG  1 
ATOM   43 C CD1 . TYR A 1 5 ? 0.917   1.307  7.273  1.00 6.78  ? ? ? ? ? ? 5   TYR A CD1 1 
ATOM   44 C CD2 . TYR A 1 5 ? 2.463   -0.461 7.413  1.00 6.27  ? ? ? ? ? ? 5   TYR A CD2 1 
ATOM   45 C CE1 . TYR A 1 5 ? 0.859   1.146  5.893  1.00 7.73  ? ? ? ? ? ? 5   TYR A CE1 1 
ATOM   46 C CE2 . TYR A 1 5 ? 2.399   -0.635 6.049  1.00 6.62  ? ? ? ? ? ? 5   TYR A CE2 1 
ATOM   47 C CZ  . TYR A 1 5 ? 1.621   0.168  5.285  1.00 7.02  ? ? ? ? ? ? 5   TYR A CZ  1 
ATOM   48 O OH  . TYR A 1 5 ? 1.582   -0.055 3.909  1.00 9.55  ? ? ? ? ? ? 5   TYR A OH  1 
ATOM   49 N N   . LYS A 1 6 ? 1.662   -0.866 12.561 1.00 8.70  ? ? ? ? ? ? 6   LYS A N   1 
ATOM   50 C CA  . LYS A 1 6 ? 2.121   -0.697 13.949 1.00 10.61 ? ? ? ? ? ? 6   LYS A CA  1 
ATOM   51 C C   . LYS A 1 6 ? 3.464   -1.423 14.200 1.00 15.54 ? ? ? ? ? ? 6   LYS A C   1 
ATOM   52 O O   . LYS A 1 6 ? 3.999   -2.220 13.387 1.00 12.86 ? ? ? ? ? ? 6   LYS A O   1 
ATOM   53 C CB  . LYS A 1 6 ? 1.121   -1.286 14.900 1.00 11.79 ? ? ? ? ? ? 6   LYS A CB  1 
ATOM   54 C CG  . LYS A 1 6 ? -0.312  -0.847 14.694 1.00 13.41 ? ? ? ? ? ? 6   LYS A CG  1 
ATOM   55 C CD  . LYS A 1 6 ? -1.147  -1.342 15.840 1.00 15.25 ? ? ? ? ? ? 6   LYS A CD  1 
ATOM   56 C CE  . LYS A 1 6 ? -2.614  -0.974 15.677 1.00 17.66 ? ? ? ? ? ? 6   LYS A CE  1 
ATOM   57 N NZ  . LYS A 1 6 ? -3.345  -1.046 16.989 1.00 18.79 ? ? ? ? ? ? 6   LYS A NZ  1 
ATOM   58 O OXT . LYS A 1 6 ? 4.021   -1.261 15.304 1.00 19.24 ? ? ? ? ? ? 6   LYS A OXT 1 
HETATM 59 O O   . HOH B 2 . ? 6.024   -4.169 13.136 1.00 26.57 ? ? ? ? ? ? 101 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 VAL 1 1 1 VAL VAL A . n 
A 1 2 GLN 2 2 2 GLN GLN A . n 
A 1 3 ILE 3 3 3 ILE ILE A . n 
A 1 4 VAL 4 4 4 VAL VAL A . n 
A 1 5 TYR 5 5 5 TYR TYR A . n 
A 1 6 LYS 6 6 6 LYS LYS A . n 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_defined_assembly 
_pdbx_struct_assembly.method_details       ? 
_pdbx_struct_assembly.oligomeric_details   octameric 
_pdbx_struct_assembly.oligomeric_count     8 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1,2,3,4,5,6,7,8 
_pdbx_struct_assembly_gen.asym_id_list      A,B 
# 
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' 1_565 x,y+1,z         1.0000000000  0.0000000000 0.0000000000 0.0000000000   0.0000000000 
1.0000000000 0.0000000000 4.8800000000  0.0000000000 0.0000000000 1.0000000000  0.0000000000 
3 'crystal symmetry operation' 1_575 x,y+2,z         1.0000000000  0.0000000000 0.0000000000 0.0000000000   0.0000000000 
1.0000000000 0.0000000000 9.7600000000  0.0000000000 0.0000000000 1.0000000000  0.0000000000 
4 'crystal symmetry operation' 1_585 x,y+3,z         1.0000000000  0.0000000000 0.0000000000 0.0000000000   0.0000000000 
1.0000000000 0.0000000000 14.6400000000 0.0000000000 0.0000000000 1.0000000000  0.0000000000 
5 'crystal symmetry operation' 4_455 -x-1/2,y+1/2,-z -1.0000000000 0.0000000000 0.0000000000 -14.3175000000 0.0000000000 
1.0000000000 0.0000000000 2.4400000000  0.0000000000 0.0000000000 -1.0000000000 0.0000000000 
6 'crystal symmetry operation' 4_465 -x-1/2,y+3/2,-z -1.0000000000 0.0000000000 0.0000000000 -14.3175000000 0.0000000000 
1.0000000000 0.0000000000 7.3200000000  0.0000000000 0.0000000000 -1.0000000000 0.0000000000 
7 'crystal symmetry operation' 4_475 -x-1/2,y+5/2,-z -1.0000000000 0.0000000000 0.0000000000 -14.3175000000 0.0000000000 
1.0000000000 0.0000000000 12.2000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 
8 'crystal symmetry operation' 4_485 -x-1/2,y+7/2,-z -1.0000000000 0.0000000000 0.0000000000 -14.3175000000 0.0000000000 
1.0000000000 0.0000000000 17.0800000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 
# 
_phasing.method   MR 
# 
loop_
_software.pdbx_ordinal 
_software.name 
_software.version 
_software.date 
_software.type 
_software.contact_author 
_software.contact_author_email 
_software.classification 
_software.location 
_software.language 
1 DENZO       ?    ?                program 'Zbyszek Otwinowski' hkl@hkl-xray.com            'data collection'       
http://www.hkl-xray.com/                     ?          
2 SCALEPACK   ?    ?                program 'Zbyszek Otwinowski' hkl@hkl-xray.com            'data reduction'        
http://www.hkl-xray.com/                     ?          
3 Phaser      ?    ?                program 'Randy J. Read'      cimr-phaser@lists.cam.ac.uk 'molecular replacement' 
http://www-structmed.cimr.cam.ac.uk/phaser/  ?          
4 REFMAC5     ?    ?                program 'Garib N. Murshudov' garib@ysbl.york.ac.uk       refinement              
http://www.ccp4.ac.uk/dist/html/refmac5.html Fortran_77 
5 pdb_extract 3.11 'April 22, 2011' package PDB                  deposit@deposit.rcsb.org    'data extraction'       
http://sw-tools.pdb.org/apps/PDB_EXTRACT/    C++        
# 
_pdbx_version.entry_id        4NP8 
_pdbx_version.revision_date   2013-12-18 
_pdbx_version.major_version   4 
_pdbx_version.minor_version   0000 
_pdbx_version.revision_type   'Initial release' 
_pdbx_version.details         'Initial release' 
# 
_pdbx_nonpoly_scheme.asym_id         B 
_pdbx_nonpoly_scheme.entity_id       2 
_pdbx_nonpoly_scheme.mon_id          HOH 
_pdbx_nonpoly_scheme.ndb_seq_num     1 
_pdbx_nonpoly_scheme.pdb_seq_num     101 
_pdbx_nonpoly_scheme.auth_seq_num    7 
_pdbx_nonpoly_scheme.pdb_mon_id      HOH 
_pdbx_nonpoly_scheme.auth_mon_id     HOH 
_pdbx_nonpoly_scheme.pdb_strand_id   A 
_pdbx_nonpoly_scheme.pdb_ins_code    . 
# 
_pdbx_entity_nonpoly.entity_id   2 
_pdbx_entity_nonpoly.name        water 
_pdbx_entity_nonpoly.comp_id     HOH 
# 
