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1yjp.cif
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1yjp.cif
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data_1YJP
#
_entry.id 1YJP
#
_audit.revision_id 1
_audit.creation_date 2005-01-14
_audit.update_record 'initial release'
#
_audit_conform.dict_name mmcif_pdbx.dic
_audit_conform.dict_version 5.286
_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic
#
loop_
_database_2.database_id
_database_2.database_code
PDB 1YJP
RCSB RCSB031590
WWPDB D_1000031590
#
_pdbx_database_related.db_name PDB
_pdbx_database_related.db_id 1YJO
_pdbx_database_related.details .
_pdbx_database_related.content_type unspecified
#
_pdbx_database_status.entry_id 1YJP
_pdbx_database_status.deposit_site RCSB
_pdbx_database_status.process_site RCSB
_pdbx_database_status.recvd_initial_deposition_date 2005-01-15
_pdbx_database_status.status_code REL
_pdbx_database_status.status_code_sf REL
_pdbx_database_status.status_code_mr ?
_pdbx_database_status.SG_entry ?
_pdbx_database_status.pdb_format_compatible Y
_pdbx_database_status.status_code_cs ?
_pdbx_database_status.methods_development_category ?
#
loop_
_audit_author.name
_audit_author.pdbx_ordinal
'Nelson, R.' 1
'Sawaya, M.R.' 2
'Balbirnie, M.' 3
'Madsen, A.O.' 4
'Riekel, C.' 5
'Grothe, R.' 6
'Eisenberg, D.' 7
#
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 'Structure of the cross-beta spine of amyloid-like fibrils.' Nature 435 773 778 2005
NATUAS UK 0028-0836 0006 ? 15944695 10.1038/nature03680
1 'Refinement of Macromolecular Structures by the Maximum-Likelihood Method' 'Acta Crystallogr.,Sect.D' 53 240 255 1997
ABCRE6 DK 0907-4449 0766 ? ? ?
#
loop_
_citation_author.citation_id
_citation_author.name
_citation_author.ordinal
primary 'Nelson, R.' 1
primary 'Sawaya, M.R.' 2
primary 'Balbirnie, M.' 3
primary 'Madsen, A.O.' 4
primary 'Riekel, C.' 5
primary 'Grothe, R.' 6
primary 'Eisenberg, D.' 7
1 'Murshudov, G.N.' 8
1 'Vagin, A.A.' 9
1 'Dodson, E.J.' 10
#
_cell.entry_id 1YJP
_cell.length_a 21.937
_cell.length_b 4.866
_cell.length_c 23.477
_cell.angle_alpha 90.00
_cell.angle_beta 107.08
_cell.angle_gamma 90.00
_cell.Z_PDB 2
_cell.pdbx_unique_axis ?
#
_symmetry.entry_id 1YJP
_symmetry.space_group_name_H-M 'P 1 21 1'
_symmetry.pdbx_full_space_group_name_H-M ?
_symmetry.cell_setting ?
_symmetry.Int_Tables_number 4
_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.pdbx_ec
_entity.pdbx_mutation
_entity.pdbx_fragment
_entity.details
1 polymer syn 'Eukaryotic peptide chain release factor GTP-binding subunit' 836.807 1 ? ? 'prion determining domain of Sup35' ?
2 water nat water 18.015 7 ? ? ? ?
#
_entity_name_com.entity_id 1
_entity_name_com.name
'ERF2, Translation release factor 3, ERF3, ERF-3, Omnipotent suppressor protein 2, G1 to S phase transition protein 1'
#
_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 GNNQQNY
_entity_poly.pdbx_seq_one_letter_code_can GNNQQNY
_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 GLY n
1 2 ASN n
1 3 ASN n
1 4 GLN n
1 5 GLN n
1 6 ASN n
1 7 TYR 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 ?
_pdbx_entity_src_syn.pdbx_end_seq_num ?
_pdbx_entity_src_syn.organism_scientific ?
_pdbx_entity_src_syn.organism_common_name ?
_pdbx_entity_src_syn.ncbi_taxonomy_id ?
_pdbx_entity_src_syn.details 'This sequence is from the prion determining domain of Saccharomyces cerevisiae Sup35'
#
_struct_ref.id 1
_struct_ref.db_name UNP
_struct_ref.db_code ERF2_YEAST
_struct_ref.pdbx_db_accession P05453
_struct_ref.entity_id 1
_struct_ref.pdbx_seq_one_letter_code GNNQQNY
_struct_ref.pdbx_align_begin 7
_struct_ref.pdbx_db_isoform ?
#
_struct_ref_seq.align_id 1
_struct_ref_seq.ref_id 1
_struct_ref_seq.pdbx_PDB_id_code 1YJP
_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 7
_struct_ref_seq.pdbx_seq_align_end_ins_code ?
_struct_ref_seq.pdbx_db_accession P05453
_struct_ref_seq.db_align_beg 7
_struct_ref_seq.pdbx_db_align_beg_ins_code ?
_struct_ref_seq.db_align_end 13
_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 7
#
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
ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118
GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144
GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067
HOH non-polymer . WATER ? 'H2 O' 18.015
TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189
#
_exptl.method 'X-RAY DIFFRACTION'
_exptl.entry_id 1YJP
_exptl.crystals_number 1
#
_exptl_crystal.id 1
_exptl_crystal.density_meas ?
_exptl_crystal.density_percent_sol 14.03
_exptl_crystal.density_Matthews 1.43
_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
_exptl_crystal_grow.temp 298
_exptl_crystal_grow.temp_details ?
_exptl_crystal_grow.pdbx_details 'water, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 298K'
_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 MARRESEARCH
_diffrn_detector.pdbx_collection_date 2004-06-12
_diffrn_detector.details 'Ellipsoidal Mirror'
#
_diffrn_radiation.diffrn_id 1
_diffrn_radiation.wavelength_id 1
_diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH'
_diffrn_radiation.monochromator 'channel-cut Si-111 monochromator'
_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 0.975
_diffrn_radiation_wavelength.wt 1.0
#
_diffrn_source.diffrn_id 1
_diffrn_source.source SYNCHROTRON
_diffrn_source.type 'ESRF BEAMLINE ID13'
_diffrn_source.pdbx_wavelength 0.975
_diffrn_source.pdbx_wavelength_list 0.975
_diffrn_source.pdbx_synchrotron_site ESRF
_diffrn_source.pdbx_synchrotron_beamline ID13
#
_reflns.d_resolution_low 80.00
_reflns.d_resolution_high 1.80
_reflns.number_obs 509
_reflns.percent_possible_obs 89.5
_reflns.pdbx_Rmerge_I_obs 0.204
_reflns.pdbx_chi_squared 1.057
_reflns.entry_id 1YJP
_reflns.observed_criterion_sigma_F 0
_reflns.observed_criterion_sigma_I 0
_reflns.number_all 509
_reflns.pdbx_Rsym_value ?
_reflns.pdbx_netI_over_sigmaI 3.75
_reflns.B_iso_Wilson_estimate 45.6
_reflns.pdbx_redundancy 2.0
_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_scaling_rejects ?
_reflns.pdbx_diffrn_id 1
_reflns.pdbx_ordinal 1
#
_reflns_shell.d_res_low 1.94
_reflns_shell.d_res_high 1.80
_reflns_shell.number_unique_all 85
_reflns_shell.percent_possible_all 84.2
_reflns_shell.Rmerge_I_obs 0.491
_reflns_shell.pdbx_redundancy ?
_reflns_shell.pdbx_chi_squared 1.092
_reflns_shell.number_unique_obs ?
_reflns_shell.meanI_over_sigI_obs 1.5
_reflns_shell.pdbx_Rsym_value ?
_reflns_shell.percent_possible_obs ?
_reflns_shell.number_measured_all ?
_reflns_shell.number_measured_obs ?
_reflns_shell.pdbx_diffrn_id ?
_reflns_shell.pdbx_ordinal 1
#
_refine.entry_id 1YJP
_refine.ls_d_res_high 1.80
_refine.ls_d_res_low 22.44
_refine.pdbx_ls_sigma_F 0
_refine.pdbx_ls_sigma_I 0
_refine.ls_number_reflns_all 474
_refine.ls_number_reflns_obs 474
_refine.ls_number_reflns_R_free 20
_refine.ls_percent_reflns_obs ?
_refine.ls_R_factor_all 0.18139
_refine.ls_R_factor_obs 0.18139
_refine.ls_R_factor_R_work 0.18086
_refine.ls_R_factor_R_free 0.19014
_refine.ls_redundancy_reflns_obs ?
_refine.pdbx_data_cutoff_high_absF ?
_refine.pdbx_data_cutoff_low_absF ?
_refine.ls_number_parameters ?
_refine.ls_number_restraints ?
_refine.ls_percent_reflns_R_free ?
_refine.ls_R_factor_R_free_error ?
_refine.ls_R_factor_R_free_error_details ?
_refine.pdbx_method_to_determine_struct 'FOURIER SYNTHESIS'
_refine.pdbx_starting_model ?
_refine.pdbx_ls_cross_valid_method THROUGHOUT
_refine.pdbx_R_Free_selection_details RANDOM
_refine.pdbx_stereochem_target_val_spec_case ?
_refine.pdbx_stereochemistry_target_values 'Engh & Huber'
_refine.solvent_model_details ?
_refine.solvent_model_param_bsol ?
_refine.solvent_model_param_ksol ?
_refine.occupancy_max ?
_refine.occupancy_min ?
_refine.pdbx_isotropic_thermal_model ?
_refine.B_iso_mean ?
_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.details ?
_refine.B_iso_min ?
_refine.B_iso_max ?
_refine.correlation_coeff_Fo_to_Fc ?
_refine.correlation_coeff_Fo_to_Fc_free ?
_refine.pdbx_solvent_vdw_probe_radii ?
_refine.pdbx_solvent_ion_probe_radii ?
_refine.pdbx_solvent_shrinkage_radii ?
_refine.overall_SU_R_Cruickshank_DPI ?
_refine.overall_SU_R_free ?
_refine.overall_SU_B ?
_refine.overall_SU_ML ?
_refine.pdbx_overall_ESU_R ?
_refine.pdbx_overall_ESU_R_Free ?
_refine.pdbx_data_cutoff_high_rms_absF ?
_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_refine_id 'X-RAY DIFFRACTION'
_refine.pdbx_diffrn_id 1
_refine.pdbx_TLS_residual_ADP_flag ?
_refine.pdbx_overall_phase_error ?
_refine.pdbx_overall_SU_R_free_Cruickshank_DPI ?
_refine.pdbx_overall_SU_R_Blow_DPI ?
_refine.pdbx_overall_SU_R_free_Blow_DPI ?
#
_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION'
_refine_hist.cycle_id LAST
_refine_hist.pdbx_number_atoms_protein 59
_refine_hist.pdbx_number_atoms_nucleic_acid 0
_refine_hist.pdbx_number_atoms_ligand 0
_refine_hist.number_atoms_solvent 7
_refine_hist.number_atoms_total 66
_refine_hist.d_res_high 1.80
_refine_hist.d_res_low 22.44
#
loop_
_refine_ls_restr.type
_refine_ls_restr.dev_ideal
_refine_ls_restr.dev_ideal_target
_refine_ls_restr.number
_refine_ls_restr.weight
_refine_ls_restr.pdbx_refine_id
_refine_ls_restr.pdbx_restraint_function
r_angle_refined_deg 1.228 ? ? ? 'X-RAY DIFFRACTION' ?
r_bond_refined_d 0.014 ? ? ? 'X-RAY DIFFRACTION' ?
#
_struct.entry_id 1YJP
_struct.title 'Structure of GNNQQNY from yeast prion Sup35'
_struct.pdbx_descriptor PROTEIN
_struct.pdbx_model_details ?
_struct.pdbx_CASP_flag ?
_struct.pdbx_model_type_details ?
#
_struct_keywords.entry_id 1YJP
_struct_keywords.pdbx_keywords 'PROTEIN BINDING'
_struct_keywords.text 'beta sheet, steric zipper, glutamine zipper, asparagine zipper, PROTEIN BINDING'
#
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 ?
#
_atom_sites.entry_id 1YJP
_atom_sites.fract_transf_matrix[1][1] 0.045585
_atom_sites.fract_transf_matrix[1][2] 0.000000
_atom_sites.fract_transf_matrix[1][3] 0.014006
_atom_sites.fract_transf_matrix[2][1] 0.000000
_atom_sites.fract_transf_matrix[2][2] 0.205508
_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] 0.044560
_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
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.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 . GLY A 1 1 ? -9.009 4.612 6.102 1.00 16.77 ? 1 GLY A N 1
ATOM 2 C CA . GLY A 1 1 ? -9.052 4.207 4.651 1.00 16.57 ? 1 GLY A CA 1
ATOM 3 C C . GLY A 1 1 ? -8.015 3.140 4.419 1.00 16.16 ? 1 GLY A C 1
ATOM 4 O O . GLY A 1 1 ? -7.523 2.521 5.381 1.00 16.78 ? 1 GLY A O 1
ATOM 5 N N . ASN A 1 2 ? -7.656 2.923 3.155 1.00 15.02 ? 2 ASN A N 1
ATOM 6 C CA . ASN A 1 2 ? -6.522 2.038 2.831 1.00 14.10 ? 2 ASN A CA 1
ATOM 7 C C . ASN A 1 2 ? -5.241 2.537 3.427 1.00 13.13 ? 2 ASN A C 1
ATOM 8 O O . ASN A 1 2 ? -4.978 3.742 3.426 1.00 11.91 ? 2 ASN A O 1
ATOM 9 C CB . ASN A 1 2 ? -6.346 1.881 1.341 1.00 15.38 ? 2 ASN A CB 1
ATOM 10 C CG . ASN A 1 2 ? -7.584 1.342 0.692 1.00 14.08 ? 2 ASN A CG 1
ATOM 11 O OD1 . ASN A 1 2 ? -8.025 0.227 1.016 1.00 17.46 ? 2 ASN A OD1 1
ATOM 12 N ND2 . ASN A 1 2 ? -8.204 2.155 -0.169 1.00 11.72 ? 2 ASN A ND2 1
ATOM 13 N N . ASN A 1 3 ? -4.438 1.590 3.905 1.00 12.26 ? 3 ASN A N 1
ATOM 14 C CA . ASN A 1 3 ? -3.193 1.904 4.589 1.00 11.74 ? 3 ASN A CA 1
ATOM 15 C C . ASN A 1 3 ? -1.955 1.332 3.895 1.00 11.10 ? 3 ASN A C 1
ATOM 16 O O . ASN A 1 3 ? -1.872 0.119 3.648 1.00 10.42 ? 3 ASN A O 1
ATOM 17 C CB . ASN A 1 3 ? -3.259 1.378 6.042 1.00 12.15 ? 3 ASN A CB 1
ATOM 18 C CG . ASN A 1 3 ? -2.006 1.739 6.861 1.00 12.82 ? 3 ASN A CG 1
ATOM 19 O OD1 . ASN A 1 3 ? -1.702 2.925 7.072 1.00 15.05 ? 3 ASN A OD1 1
ATOM 20 N ND2 . ASN A 1 3 ? -1.271 0.715 7.306 1.00 13.48 ? 3 ASN A ND2 1
ATOM 21 N N . GLN A 1 4 ? -1.005 2.228 3.598 1.00 10.29 ? 4 GLN A N 1
ATOM 22 C CA . GLN A 1 4 ? 0.384 1.888 3.199 1.00 10.53 ? 4 GLN A CA 1
ATOM 23 C C . GLN A 1 4 ? 1.435 2.606 4.088 1.00 10.24 ? 4 GLN A C 1
ATOM 24 O O . GLN A 1 4 ? 1.547 3.843 4.115 1.00 8.86 ? 4 GLN A O 1
ATOM 25 C CB . GLN A 1 4 ? 0.656 2.148 1.711 1.00 9.80 ? 4 GLN A CB 1
ATOM 26 C CG . GLN A 1 4 ? 1.944 1.458 1.213 1.00 10.25 ? 4 GLN A CG 1
ATOM 27 C CD . GLN A 1 4 ? 2.504 2.044 -0.089 1.00 12.43 ? 4 GLN A CD 1
ATOM 28 O OE1 . GLN A 1 4 ? 2.744 3.268 -0.190 1.00 14.62 ? 4 GLN A OE1 1
ATOM 29 N NE2 . GLN A 1 4 ? 2.750 1.161 -1.091 1.00 9.05 ? 4 GLN A NE2 1
ATOM 30 N N . GLN A 1 5 ? 2.154 1.821 4.871 1.00 10.38 ? 5 GLN A N 1
ATOM 31 C CA . GLN A 1 5 ? 3.270 2.361 5.640 1.00 11.39 ? 5 GLN A CA 1
ATOM 32 C C . GLN A 1 5 ? 4.594 1.768 5.172 1.00 11.52 ? 5 GLN A C 1
ATOM 33 O O . GLN A 1 5 ? 4.768 0.546 5.054 1.00 12.05 ? 5 GLN A O 1
ATOM 34 C CB . GLN A 1 5 ? 3.056 2.183 7.147 1.00 11.96 ? 5 GLN A CB 1
ATOM 35 C CG . GLN A 1 5 ? 1.829 2.950 7.647 1.00 10.81 ? 5 GLN A CG 1
ATOM 36 C CD . GLN A 1 5 ? 1.344 2.414 8.954 1.00 13.10 ? 5 GLN A CD 1
ATOM 37 O OE1 . GLN A 1 5 ? 0.774 1.325 9.002 1.00 10.65 ? 5 GLN A OE1 1
ATOM 38 N NE2 . GLN A 1 5 ? 1.549 3.187 10.039 1.00 12.30 ? 5 GLN A NE2 1
ATOM 39 N N . ASN A 1 6 ? 5.514 2.664 4.856 1.00 11.99 ? 6 ASN A N 1
ATOM 40 C CA . ASN A 1 6 ? 6.831 2.310 4.318 1.00 12.30 ? 6 ASN A CA 1
ATOM 41 C C . ASN A 1 6 ? 7.854 2.761 5.324 1.00 13.40 ? 6 ASN A C 1
ATOM 42 O O . ASN A 1 6 ? 8.219 3.943 5.374 1.00 13.92 ? 6 ASN A O 1
ATOM 43 C CB . ASN A 1 6 ? 7.065 3.016 2.993 1.00 12.13 ? 6 ASN A CB 1
ATOM 44 C CG . ASN A 1 6 ? 5.961 2.735 2.003 1.00 12.77 ? 6 ASN A CG 1
ATOM 45 O OD1 . ASN A 1 6 ? 5.798 1.604 1.551 1.00 14.27 ? 6 ASN A OD1 1
ATOM 46 N ND2 . ASN A 1 6 ? 5.195 3.747 1.679 1.00 10.07 ? 6 ASN A ND2 1
ATOM 47 N N . TYR A 1 7 ? 8.292 1.817 6.147 1.00 14.70 ? 7 TYR A N 1
ATOM 48 C CA . TYR A 1 7 ? 9.159 2.144 7.299 1.00 15.18 ? 7 TYR A CA 1
ATOM 49 C C . TYR A 1 7 ? 10.603 2.331 6.885 1.00 15.91 ? 7 TYR A C 1
ATOM 50 O O . TYR A 1 7 ? 11.041 1.811 5.855 1.00 15.76 ? 7 TYR A O 1
ATOM 51 C CB . TYR A 1 7 ? 9.061 1.065 8.369 1.00 15.35 ? 7 TYR A CB 1
ATOM 52 C CG . TYR A 1 7 ? 7.665 0.929 8.902 1.00 14.45 ? 7 TYR A CG 1
ATOM 53 C CD1 . TYR A 1 7 ? 6.771 0.021 8.327 1.00 15.68 ? 7 TYR A CD1 1
ATOM 54 C CD2 . TYR A 1 7 ? 7.210 1.756 9.920 1.00 14.80 ? 7 TYR A CD2 1
ATOM 55 C CE1 . TYR A 1 7 ? 5.480 -0.094 8.796 1.00 13.46 ? 7 TYR A CE1 1
ATOM 56 C CE2 . TYR A 1 7 ? 5.904 1.649 10.416 1.00 14.33 ? 7 TYR A CE2 1
ATOM 57 C CZ . TYR A 1 7 ? 5.047 0.729 9.831 1.00 15.09 ? 7 TYR A CZ 1
ATOM 58 O OH . TYR A 1 7 ? 3.766 0.589 10.291 1.00 14.39 ? 7 TYR A OH 1
ATOM 59 O OXT . TYR A 1 7 ? 11.358 2.999 7.612 1.00 17.49 ? 7 TYR A OXT 1
HETATM 60 O O . HOH B 2 . ? -6.471 5.227 7.124 1.00 22.62 ? 8 HOH A O 1
HETATM 61 O O . HOH B 2 . ? 10.431 1.858 3.216 1.00 19.71 ? 9 HOH A O 1
HETATM 62 O O . HOH B 2 . ? -11.286 1.756 -1.468 1.00 17.08 ? 10 HOH A O 1
HETATM 63 O O . HOH B 2 . ? 11.808 4.179 9.970 1.00 23.99 ? 11 HOH A O 1
HETATM 64 O O . HOH B 2 . ? 13.605 1.327 9.198 1.00 26.17 ? 12 HOH A O 1
HETATM 65 O O . HOH B 2 . ? -2.749 3.429 10.024 1.00 39.15 ? 13 HOH A O 1
HETATM 66 O O . HOH B 2 . ? -1.500 0.682 10.967 1.00 43.49 ? 14 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 GLY 1 1 1 GLY GLY A . n
A 1 2 ASN 2 2 2 ASN ASN A . n
A 1 3 ASN 3 3 3 ASN ASN A . n
A 1 4 GLN 4 4 4 GLN GLN A . n
A 1 5 GLN 5 5 5 GLN GLN A . n
A 1 6 ASN 6 6 6 ASN ASN A . n
A 1 7 TYR 7 7 7 TYR TYR 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 HOH 1 8 8 HOH HOH A .
B 2 HOH 2 9 9 HOH HOH A .
B 2 HOH 3 10 10 HOH HOH A .
B 2 HOH 4 11 11 HOH HOH A .
B 2 HOH 5 12 12 HOH HOH A .
B 2 HOH 6 13 13 HOH HOH A .
B 2 HOH 7 14 14 HOH HOH A .
#
_pdbx_struct_assembly.id 1
_pdbx_struct_assembly.details author_defined_assembly
_pdbx_struct_assembly.method_details ?
_pdbx_struct_assembly.oligomeric_details dimeric
_pdbx_struct_assembly.oligomeric_count 2
#
_pdbx_struct_assembly_gen.assembly_id 1
_pdbx_struct_assembly_gen.oper_expression 1,2
_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' 2_555 -x,y+1/2,-z -1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000
0.0000000000 2.4330000000 0.0000000000 0.0000000000 -1.0000000000 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 2005-06-14
2 'Structure model' 1 1 2008-04-30
3 'Structure model' 1 2 2011-07-13
4 'Structure model' 1 3 2017-10-11
#
_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' 'Version format compliance'
2 3 'Structure model' 'Version format compliance'
3 4 'Structure model' 'Refinement description'
#
_pdbx_audit_revision_category.ordinal 1
_pdbx_audit_revision_category.revision_ordinal 4
_pdbx_audit_revision_category.data_content_type 'Structure model'
_pdbx_audit_revision_category.category software
#
loop_
_software.name
_software.version
_software.date
_software.type
_software.contact_author
_software.contact_author_email
_software.classification
_software.location
_software.language
_software.citation_id
_software.pdbx_ordinal
REFMAC . ? program 'Murshudov, G.N.' ccp4@dl.ac.uk refinement http://www.ccp4.ac.uk/main.html Fortran ? 1
DENZO . ? ? ? ? 'data reduction' ? ? ? 2
SCALEPACK . ? ? ? ? 'data scaling' ? ? ? 3
#
_pdbx_database_remark.id 300
_pdbx_database_remark.text
;BIOMOLECULE: 1
THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT
WHICH CONSISTS OF 1 CHAIN(S). The second beta strand of
the beta sandwich is generated as described in remark 350.
Beta sheets are generated from unit cell translations
along the unit cell b dimension: x,y+1,z.
;
#
_pdbx_entity_nonpoly.entity_id 2
_pdbx_entity_nonpoly.name water
_pdbx_entity_nonpoly.comp_id HOH
#