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1SMT.cif
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1SMT.cif
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data_1SMT
#
_entry.id 1SMT
#
_audit_conform.dict_name mmcif_pdbx.dic
_audit_conform.dict_version 4.007
_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic
#
_database_2.database_id PDB
_database_2.database_code 1SMT
#
loop_
_database_PDB_rev.num
_database_PDB_rev.date
_database_PDB_rev.date_original
_database_PDB_rev.status
_database_PDB_rev.replaces
_database_PDB_rev.mod_type
1 1997-12-03 1997-09-16 ? 1SMT 0
2 2009-02-24 ? ? 1SMT 1
3 2011-07-13 ? ? 1SMT 1
#
loop_
_database_PDB_rev_record.rev_num
_database_PDB_rev_record.type
_database_PDB_rev_record.details
2 VERSN ?
3 VERSN ?
#
_pdbx_database_status.status_code REL
_pdbx_database_status.entry_id 1SMT
_pdbx_database_status.deposit_site ?
_pdbx_database_status.process_site ?
_pdbx_database_status.status_code_sf REL
_pdbx_database_status.status_code_mr ?
_pdbx_database_status.SG_entry ?
#
loop_
_audit_author.name
_audit_author.pdbx_ordinal
'Cook, W.J.' 1
'Hall, L.M.' 2
#
_citation.id primary
_citation.title
'Crystal structure of the cyanobacterial metallothionein repressor SmtB: a model for metalloregulatory proteins.'
_citation.journal_abbrev J.Mol.Biol.
_citation.journal_volume 275
_citation.page_first 337
_citation.page_last 346
_citation.year 1998
_citation.journal_id_ASTM JMOBAK
_citation.country UK
_citation.journal_id_ISSN 0022-2836
_citation.journal_id_CSD 0070
_citation.book_publisher ?
_citation.pdbx_database_id_PubMed 9466913
_citation.pdbx_database_id_DOI 10.1006/jmbi.1997.1443
#
loop_
_citation_author.citation_id
_citation_author.name
_citation_author.ordinal
primary 'Cook, W.J.' 1
primary 'Kar, S.R.' 2
primary 'Taylor, K.B.' 3
primary 'Hall, L.M.' 4
#
_cell.entry_id 1SMT
_cell.length_a 37.600
_cell.length_b 70.900
_cell.length_c 44.000
_cell.angle_alpha 90.00
_cell.angle_beta 95.70
_cell.angle_gamma 90.00
_cell.Z_PDB 4
_cell.pdbx_unique_axis ?
#
_symmetry.entry_id 1SMT
_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 ?
#
_entity.id 1
_entity.type polymer
_entity.src_method man
_entity.pdbx_description 'TRANSCRIPTIONAL REPRESSOR SMTB'
_entity.formula_weight 13561.590
_entity.pdbx_number_of_molecules 2
_entity.details ?
_entity.pdbx_mutation ?
_entity.pdbx_fragment ?
_entity.pdbx_ec ?
#
_entity_keywords.entity_id 1
_entity_keywords.text ?
#
_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
;MTKPVLQDGETVVCQGTHAAIASELQAIAPEVAQSLAEFFAVLADPNRLRLLSLLARSELCVGDLAQAIGVSESAVSHQL
RSLRNLRLVSYRKQGRHVYYQLQDHHIVALYQNALDHLQECR
;
_entity_poly.pdbx_seq_one_letter_code_can
;MTKPVLQDGETVVCQGTHAAIASELQAIAPEVAQSLAEFFAVLADPNRLRLLSLLARSELCVGDLAQAIGVSESAVSHQL
RSLRNLRLVSYRKQGRHVYYQLQDHHIVALYQNALDHLQECR
;
_entity_poly.pdbx_strand_id A,B
#
loop_
_entity_poly_seq.entity_id
_entity_poly_seq.num
_entity_poly_seq.mon_id
_entity_poly_seq.hetero
1 1 MET n
1 2 THR n
1 3 LYS n
1 4 PRO n
1 5 VAL n
1 6 LEU n
1 7 GLN n
1 8 ASP n
1 9 GLY n
1 10 GLU n
1 11 THR n
1 12 VAL n
1 13 VAL n
1 14 CYS n
1 15 GLN n
1 16 GLY n
1 17 THR n
1 18 HIS n
1 19 ALA n
1 20 ALA n
1 21 ILE n
1 22 ALA n
1 23 SER n
1 24 GLU n
1 25 LEU n
1 26 GLN n
1 27 ALA n
1 28 ILE n
1 29 ALA n
1 30 PRO n
1 31 GLU n
1 32 VAL n
1 33 ALA n
1 34 GLN n
1 35 SER n
1 36 LEU n
1 37 ALA n
1 38 GLU n
1 39 PHE n
1 40 PHE n
1 41 ALA n
1 42 VAL n
1 43 LEU n
1 44 ALA n
1 45 ASP n
1 46 PRO n
1 47 ASN n
1 48 ARG n
1 49 LEU n
1 50 ARG n
1 51 LEU n
1 52 LEU n
1 53 SER n
1 54 LEU n
1 55 LEU n
1 56 ALA n
1 57 ARG n
1 58 SER n
1 59 GLU n
1 60 LEU n
1 61 CYS n
1 62 VAL n
1 63 GLY n
1 64 ASP n
1 65 LEU n
1 66 ALA n
1 67 GLN n
1 68 ALA n
1 69 ILE n
1 70 GLY n
1 71 VAL n
1 72 SER n
1 73 GLU n
1 74 SER n
1 75 ALA n
1 76 VAL n
1 77 SER n
1 78 HIS n
1 79 GLN n
1 80 LEU n
1 81 ARG n
1 82 SER n
1 83 LEU n
1 84 ARG n
1 85 ASN n
1 86 LEU n
1 87 ARG n
1 88 LEU n
1 89 VAL n
1 90 SER n
1 91 TYR n
1 92 ARG n
1 93 LYS n
1 94 GLN n
1 95 GLY n
1 96 ARG n
1 97 HIS n
1 98 VAL n
1 99 TYR n
1 100 TYR n
1 101 GLN n
1 102 LEU n
1 103 GLN n
1 104 ASP n
1 105 HIS n
1 106 HIS n
1 107 ILE n
1 108 VAL n
1 109 ALA n
1 110 LEU n
1 111 TYR n
1 112 GLN n
1 113 ASN n
1 114 ALA n
1 115 LEU n
1 116 ASP n
1 117 HIS n
1 118 LEU n
1 119 GLN n
1 120 GLU n
1 121 CYS n
1 122 ARG n
#
_entity_src_gen.entity_id 1
_entity_src_gen.gene_src_common_name ?
_entity_src_gen.gene_src_genus Synechococcus
_entity_src_gen.pdbx_gene_src_gene ?
_entity_src_gen.gene_src_species 'Synechococcus elongatus'
_entity_src_gen.gene_src_strain 'PCC 7942'
_entity_src_gen.gene_src_tissue ?
_entity_src_gen.gene_src_tissue_fraction ?
_entity_src_gen.gene_src_details ?
_entity_src_gen.pdbx_gene_src_fragment ?
_entity_src_gen.pdbx_gene_src_scientific_name 'Synechococcus elongatus'
_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 1140
_entity_src_gen.pdbx_gene_src_variant ?
_entity_src_gen.pdbx_gene_src_cell_line ?
_entity_src_gen.pdbx_gene_src_atcc ?
_entity_src_gen.pdbx_gene_src_organ ?
_entity_src_gen.pdbx_gene_src_organelle ?
_entity_src_gen.pdbx_gene_src_cell ?
_entity_src_gen.pdbx_gene_src_cellular_location ?
_entity_src_gen.host_org_common_name ?
_entity_src_gen.pdbx_host_org_scientific_name 'Escherichia coli'
_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 562
_entity_src_gen.host_org_genus Escherichia
_entity_src_gen.pdbx_host_org_gene ?
_entity_src_gen.pdbx_host_org_organ ?
_entity_src_gen.host_org_species ?
_entity_src_gen.pdbx_host_org_tissue ?
_entity_src_gen.pdbx_host_org_tissue_fraction ?
_entity_src_gen.pdbx_host_org_strain ?
_entity_src_gen.pdbx_host_org_variant ?
_entity_src_gen.pdbx_host_org_cell_line ?
_entity_src_gen.pdbx_host_org_atcc ?
_entity_src_gen.pdbx_host_org_culture_collection ?
_entity_src_gen.pdbx_host_org_cell ?
_entity_src_gen.pdbx_host_org_organelle ?
_entity_src_gen.pdbx_host_org_cellular_location ?
_entity_src_gen.pdbx_host_org_vector_type ?
_entity_src_gen.pdbx_host_org_vector ?
_entity_src_gen.plasmid_name ?
_entity_src_gen.plasmid_details ?
_entity_src_gen.pdbx_description ?
#
_struct_ref.id 1
_struct_ref.db_name UNP
_struct_ref.db_code SMTB_SYNP7
_struct_ref.entity_id 1
_struct_ref.pdbx_db_accession P30340
_struct_ref.pdbx_align_begin 1
_struct_ref.pdbx_seq_one_letter_code
;MTKPVLQDGETVVCQGTHAAIASELQAIAPEVAQSLAEFFAVLADPNRLRLLSLLARSEL
CVGDLAQAIGVSESAVSHQLRSLRNLRLVSYRKQGRHVYYQLQDHHIVALYQNALDHLQE
CR
;
_struct_ref.biol_id .
#
loop_
_struct_ref_seq.align_id
_struct_ref_seq.ref_id
_struct_ref_seq.pdbx_PDB_id_code
_struct_ref_seq.pdbx_strand_id
_struct_ref_seq.seq_align_beg
_struct_ref_seq.pdbx_seq_align_beg_ins_code
_struct_ref_seq.seq_align_end
_struct_ref_seq.pdbx_seq_align_end_ins_code
_struct_ref_seq.pdbx_db_accession
_struct_ref_seq.db_align_beg
_struct_ref_seq.pdbx_db_align_beg_ins_code
_struct_ref_seq.db_align_end
_struct_ref_seq.pdbx_db_align_end_ins_code
_struct_ref_seq.pdbx_auth_seq_align_beg
_struct_ref_seq.pdbx_auth_seq_align_end
1 1 1SMT A 1 ? 122 ? P30340 1 ? 122 ? 1 122
2 1 1SMT B 1 ? 122 ? P30340 1 ? 122 ? 1 122
#
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
GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.130
LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.174
GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.146
ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.094
ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.174
PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.132
VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.147
SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093
PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.191
ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.104
ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.119
ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.210
CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.154
GLY 'PEPTIDE LINKING' y GLYCINE ? 'C2 H5 N O2' 75.067
HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.164
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
MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.207
THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.120
#
_exptl.entry_id 1SMT
_exptl.method 'X-RAY DIFFRACTION'
_exptl.crystals_number 1
#
_exptl_crystal.id 1
_exptl_crystal.density_meas ?
_exptl_crystal.density_Matthews 2.15
_exptl_crystal.density_percent_sol 43.
_exptl_crystal.description ?
#
_exptl_crystal_grow.crystal_id 1
_exptl_crystal_grow.method ?
_exptl_crystal_grow.temp 296
_exptl_crystal_grow.temp_details ?
_exptl_crystal_grow.pH 6.1
_exptl_crystal_grow.pdbx_pH_range ?
_exptl_crystal_grow.pdbx_details
'PROTEIN WAS CRYSTALLIZED FROM 40% SATURATED AMMONIUM SULFATE WITH 100 MM MES BUFFER, PH 6.1, AT 296 K.'
#
_diffrn.id 1
_diffrn.ambient_temp 295
_diffrn.ambient_temp_details ?
_diffrn.crystal_id 1
#
_diffrn_detector.diffrn_id 1
_diffrn_detector.detector 'AREA DETECTOR'
_diffrn_detector.type SIEMENS
_diffrn_detector.pdbx_collection_date 1996-11
_diffrn_detector.details ?
#
_diffrn_radiation.diffrn_id 1
_diffrn_radiation.wavelength_id 1
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l M
_diffrn_radiation.monochromator 'NI FILTER'
_diffrn_radiation.pdbx_diffrn_protocol ?
_diffrn_radiation.pdbx_scattering_type x-ray
#
_diffrn_radiation_wavelength.id 1
_diffrn_radiation_wavelength.wavelength 1.5418
_diffrn_radiation_wavelength.wt 1.0
#
_diffrn_source.diffrn_id 1
_diffrn_source.source 'ROTATING ANODE'
_diffrn_source.type 'RIGAKU RUH2R'
_diffrn_source.pdbx_synchrotron_site ?
_diffrn_source.pdbx_synchrotron_beamline ?
_diffrn_source.pdbx_wavelength 1.5418
_diffrn_source.pdbx_wavelength_list ?
#
_reflns.entry_id 1SMT
_reflns.observed_criterion_sigma_I -3.
_reflns.observed_criterion_sigma_F ?
_reflns.d_resolution_low 38.
_reflns.d_resolution_high 2.2
_reflns.number_obs 10563
_reflns.number_all ?
_reflns.percent_possible_obs 90.
_reflns.pdbx_Rmerge_I_obs ?
_reflns.pdbx_Rsym_value 0.0590000
_reflns.pdbx_netI_over_sigmaI 23.8199
_reflns.B_iso_Wilson_estimate 13.9
_reflns.pdbx_redundancy 1.8
_reflns.pdbx_ordinal 1
_reflns.pdbx_diffrn_id 1
#
_reflns_shell.d_res_high 2.20
_reflns_shell.d_res_low 2.34
_reflns_shell.percent_possible_all 69.
_reflns_shell.Rmerge_I_obs ?
_reflns_shell.pdbx_Rsym_value 0.1500000
_reflns_shell.meanI_over_sigI_obs 3.
_reflns_shell.pdbx_redundancy 1.2
_reflns_shell.pdbx_ordinal 1
_reflns_shell.pdbx_diffrn_id 1
#
_computing.entry_id 1SMT
_computing.pdbx_data_reduction_ii XENGEN
_computing.pdbx_data_reduction_ds XENGEN
_computing.data_collection ?
_computing.structure_solution 'X-PLOR 3.851'
_computing.structure_refinement 'X-PLOR 3.851'
_computing.pdbx_structure_refinement_method ?
#
_refine.entry_id 1SMT
_refine.ls_number_reflns_obs 10278
_refine.ls_number_reflns_all ?
_refine.pdbx_ls_sigma_I ?
_refine.pdbx_ls_sigma_F 0.0
_refine.pdbx_data_cutoff_high_absF 100000.
_refine.pdbx_data_cutoff_low_absF 0.001
_refine.pdbx_data_cutoff_high_rms_absF ?
_refine.ls_d_res_low 100.
_refine.ls_d_res_high 2.2
_refine.ls_percent_reflns_obs 87.6
_refine.ls_R_factor_obs 0.2170000
_refine.ls_R_factor_all ?
_refine.ls_R_factor_R_work 0.2170000
_refine.ls_R_factor_R_free 0.2500000
_refine.ls_R_factor_R_free_error 0.011
_refine.ls_R_factor_R_free_error_details ?
_refine.ls_percent_reflns_R_free 5.2
_refine.ls_number_reflns_R_free 532
_refine.ls_number_parameters ?
_refine.ls_number_restraints ?
_refine.occupancy_min ?
_refine.occupancy_max ?
_refine.B_iso_mean 23.3
_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_ls_cross_valid_method THROUGHOUT
_refine.details ?
_refine.pdbx_starting_model ?
_refine.pdbx_method_to_determine_struct 'MULTIPLE ISOMORPHOUS REPLACEMENT'
_refine.pdbx_isotropic_thermal_model RESTRAINED
_refine.pdbx_stereochemistry_target_values ?
_refine.pdbx_stereochem_target_val_spec_case ?
_refine.pdbx_R_Free_selection_details RANDOM
_refine.pdbx_overall_ESU_R ?
_refine.pdbx_overall_ESU_R_Free ?
_refine.overall_SU_ML ?
_refine.overall_SU_B ?
_refine.pdbx_refine_id 'X-RAY DIFFRACTION'
_refine.pdbx_diffrn_id 1
#
_refine_analyze.entry_id 1SMT
_refine_analyze.Luzzati_coordinate_error_obs 0.27
_refine_analyze.Luzzati_sigma_a_obs 0.29
_refine_analyze.Luzzati_d_res_low_obs 5.0
_refine_analyze.Luzzati_coordinate_error_free 0.32
_refine_analyze.Luzzati_sigma_a_free 0.24
_refine_analyze.Luzzati_d_res_low_free ?
_refine_analyze.number_disordered_residues ?
_refine_analyze.occupancy_sum_hydrogen ?
_refine_analyze.occupancy_sum_non_hydrogen ?
_refine_analyze.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 1574
_refine_hist.pdbx_number_atoms_nucleic_acid 0
_refine_hist.pdbx_number_atoms_ligand 0
_refine_hist.number_atoms_solvent 0
_refine_hist.number_atoms_total 1574
_refine_hist.d_res_high 2.2
_refine_hist.d_res_low 100.
#
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_refine_id
x_bond_d 0.008 ? ? ? 'X-RAY DIFFRACTION'
x_bond_d_na ? ? ? ? 'X-RAY DIFFRACTION'
x_bond_d_prot ? ? ? ? 'X-RAY DIFFRACTION'
x_angle_d ? ? ? ? 'X-RAY DIFFRACTION'
x_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION'
x_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION'
x_angle_deg 1.2 ? ? ? 'X-RAY DIFFRACTION'
x_angle_deg_na ? ? ? ? 'X-RAY DIFFRACTION'
x_angle_deg_prot ? ? ? ? 'X-RAY DIFFRACTION'
x_dihedral_angle_d 19.9 ? ? ? 'X-RAY DIFFRACTION'
x_dihedral_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION'
x_dihedral_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION'
x_improper_angle_d 1.05 ? ? ? 'X-RAY DIFFRACTION'
x_improper_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION'
x_improper_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION'
x_mcbond_it 1.38 1.50 ? ? 'X-RAY DIFFRACTION'
x_mcangle_it 2.23 2.00 ? ? 'X-RAY DIFFRACTION'
x_scbond_it 2.47 2.00 ? ? 'X-RAY DIFFRACTION'
x_scangle_it 3.83 2.50 ? ? 'X-RAY DIFFRACTION'
#
loop_
_refine_ls_restr_ncs.dom_id
_refine_ls_restr_ncs.ncs_model_details
_refine_ls_restr_ncs.rms_dev_position
_refine_ls_restr_ncs.weight_position
_refine_ls_restr_ncs.rms_dev_B_iso
_refine_ls_restr_ncs.weight_B_iso
_refine_ls_restr_ncs.pdbx_type
_refine_ls_restr_ncs.pdbx_auth_asym_id
_refine_ls_restr_ncs.pdbx_ens_id
_refine_ls_restr_ncs.pdbx_refine_id
_refine_ls_restr_ncs.pdbx_ordinal
1 RESTRAINED 20 ? 2 ? . . 1 'X-RAY DIFFRACTION' 1
2 ? 20 ? 2 ? . . 2 'X-RAY DIFFRACTION' 2
#
_refine_ls_shell.pdbx_total_number_of_bins_used 6
_refine_ls_shell.d_res_high 2.2
_refine_ls_shell.d_res_low 2.34
_refine_ls_shell.number_reflns_R_work 1197
_refine_ls_shell.R_factor_R_work 0.2830000
_refine_ls_shell.percent_reflns_obs 64.5
_refine_ls_shell.R_factor_R_free 0.2670000
_refine_ls_shell.R_factor_R_free_error 0.037
_refine_ls_shell.percent_reflns_R_free 4.2
_refine_ls_shell.number_reflns_R_free 53
_refine_ls_shell.pdbx_refine_id 'X-RAY DIFFRACTION'
#
loop_
_pdbx_xplor_file.serial_no
_pdbx_xplor_file.param_file
_pdbx_xplor_file.topol_file
_pdbx_xplor_file.pdbx_refine_id
1 PARHCSDX.PRO TOPHCSDX.PRO 'X-RAY DIFFRACTION'
2 ? ? 'X-RAY DIFFRACTION'
#
_struct_ncs_oper.id 1
_struct_ncs_oper.code given
_struct_ncs_oper.details ?
_struct_ncs_oper.matrix[1][1] 0.236425
_struct_ncs_oper.matrix[1][2] -0.109008
_struct_ncs_oper.matrix[1][3] -0.965516
_struct_ncs_oper.matrix[2][1] -0.116310
_struct_ncs_oper.matrix[2][2] -0.989717
_struct_ncs_oper.matrix[2][3] 0.083260
_struct_ncs_oper.matrix[3][1] -0.964663
_struct_ncs_oper.matrix[3][2] 0.092615
_struct_ncs_oper.matrix[3][3] -0.246673
_struct_ncs_oper.vector[1] 40.99300
_struct_ncs_oper.vector[2] 79.75630
_struct_ncs_oper.vector[3] 43.08870
#
loop_
_struct_ncs_dom.id
_struct_ncs_dom.pdbx_ens_id
_struct_ncs_dom.details
1 1 ?
2 2 ?
#
loop_
_struct_ncs_ens.id
_struct_ncs_ens.details
1 ?
2 ?
#
_struct.entry_id 1SMT
_struct.title 'SMTB REPRESSOR FROM SYNECHOCOCCUS PCC7942'
_struct.pdbx_descriptor 'TRANSCRIPTIONAL REPRESSOR SMTB'
_struct.pdbx_model_details ?
_struct.pdbx_CASP_flag ?
_struct.pdbx_model_type_details ?
#
_struct_keywords.entry_id 1SMT
_struct_keywords.pdbx_keywords METALLOREGULATION
_struct_keywords.text 'METALLOREGULATION, DNA REPRESSOR'
#
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 1 ?
#
_struct_biol.id 1
#
loop_
_struct_conf.conf_type_id
_struct_conf.id
_struct_conf.pdbx_PDB_helix_id
_struct_conf.beg_label_comp_id
_struct_conf.beg_label_asym_id
_struct_conf.beg_label_seq_id
_struct_conf.pdbx_beg_PDB_ins_code
_struct_conf.end_label_comp_id
_struct_conf.end_label_asym_id
_struct_conf.end_label_seq_id
_struct_conf.pdbx_end_PDB_ins_code
_struct_conf.beg_auth_comp_id
_struct_conf.beg_auth_asym_id
_struct_conf.beg_auth_seq_id
_struct_conf.end_auth_comp_id
_struct_conf.end_auth_asym_id
_struct_conf.end_auth_seq_id
_struct_conf.pdbx_PDB_helix_class
_struct_conf.details
_struct_conf.pdbx_PDB_helix_length
HELX_P HELX_P1 1 PRO A 30 ? LEU A 43 ? PRO A 30 LEU A 43 1 ? 14
HELX_P HELX_P2 2 PRO A 46 ? LEU A 55 ? PRO A 46 LEU A 55 1 ? 10
HELX_P HELX_P3 3 VAL A 62 ? ILE A 69 ? VAL A 62 ILE A 69 1 ? 8
HELX_P HELX_P4 4 GLU A 73 ? ASN A 85 ? GLU A 73 ASN A 85 1 ? 13
HELX_P HELX_P5 5 HIS A 105 ? GLN A 119 ? HIS A 105 GLN A 119 1 ? 15
HELX_P HELX_P6 6 PRO B 30 ? LEU B 43 ? PRO B 30 LEU B 43 1 ? 14
HELX_P HELX_P7 7 PRO B 46 ? LEU B 55 ? PRO B 46 LEU B 55 1 ? 10
HELX_P HELX_P8 8 VAL B 62 ? ILE B 69 ? VAL B 62 ILE B 69 1 ? 8
HELX_P HELX_P9 9 GLU B 73 ? ASN B 85 ? GLU B 73 ASN B 85 1 ? 13
HELX_P HELX_P10 10 HIS B 105 ? LEU B 118 ? HIS B 105 LEU B 118 1 ? 14
#
_struct_conf_type.id HELX_P
_struct_conf_type.criteria ?
_struct_conf_type.reference ?
#
loop_
_struct_sheet.id
_struct_sheet.type
_struct_sheet.number_strands
_struct_sheet.details
A ? 2 ?
B ? 2 ?
#
loop_
_struct_sheet_order.sheet_id
_struct_sheet_order.range_id_1
_struct_sheet_order.range_id_2
_struct_sheet_order.offset
_struct_sheet_order.sense
A 1 2 ? anti-parallel
B 1 2 ? anti-parallel
#
loop_
_struct_sheet_range.sheet_id
_struct_sheet_range.id
_struct_sheet_range.beg_label_comp_id
_struct_sheet_range.beg_label_asym_id
_struct_sheet_range.beg_label_seq_id
_struct_sheet_range.pdbx_beg_PDB_ins_code
_struct_sheet_range.end_label_comp_id
_struct_sheet_range.end_label_asym_id
_struct_sheet_range.end_label_seq_id
_struct_sheet_range.pdbx_end_PDB_ins_code
_struct_sheet_range.symmetry
_struct_sheet_range.beg_auth_comp_id
_struct_sheet_range.beg_auth_asym_id
_struct_sheet_range.beg_auth_seq_id
_struct_sheet_range.end_auth_comp_id
_struct_sheet_range.end_auth_asym_id
_struct_sheet_range.end_auth_seq_id
A 1 VAL A 89 ? LYS A 93 ? ? VAL A 89 LYS A 93
A 2 VAL A 98 ? LEU A 102 ? ? VAL A 98 LEU A 102
B 1 VAL B 89 ? GLN B 94 ? ? VAL B 89 GLN B 94
B 2 HIS B 97 ? LEU B 102 ? ? HIS B 97 LEU B 102
#
loop_
_pdbx_struct_sheet_hbond.sheet_id
_pdbx_struct_sheet_hbond.range_id_1
_pdbx_struct_sheet_hbond.range_id_2
_pdbx_struct_sheet_hbond.range_1_label_atom_id
_pdbx_struct_sheet_hbond.range_1_label_comp_id
_pdbx_struct_sheet_hbond.range_1_label_asym_id
_pdbx_struct_sheet_hbond.range_1_label_seq_id
_pdbx_struct_sheet_hbond.range_1_PDB_ins_code
_pdbx_struct_sheet_hbond.range_1_auth_atom_id
_pdbx_struct_sheet_hbond.range_1_auth_comp_id
_pdbx_struct_sheet_hbond.range_1_auth_asym_id
_pdbx_struct_sheet_hbond.range_1_auth_seq_id
_pdbx_struct_sheet_hbond.range_2_label_atom_id
_pdbx_struct_sheet_hbond.range_2_label_comp_id
_pdbx_struct_sheet_hbond.range_2_label_asym_id
_pdbx_struct_sheet_hbond.range_2_label_seq_id
_pdbx_struct_sheet_hbond.range_2_PDB_ins_code
_pdbx_struct_sheet_hbond.range_2_auth_atom_id
_pdbx_struct_sheet_hbond.range_2_auth_comp_id
_pdbx_struct_sheet_hbond.range_2_auth_asym_id
_pdbx_struct_sheet_hbond.range_2_auth_seq_id
A 1 2 O SER A 90 ? O SER A 90 N GLN A 101 ? N GLN A 101
B 1 2 O SER B 90 ? O SER B 90 N GLN B 101 ? N GLN B 101
#
_database_PDB_matrix.entry_id 1SMT
_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 1SMT
_atom_sites.Cartn_transform_axes ?
_atom_sites.fract_transf_matrix[1][1] 0.026596
_atom_sites.fract_transf_matrix[1][2] 0.000000
_atom_sites.fract_transf_matrix[1][3] 0.002655
_atom_sites.fract_transf_matrix[2][1] 0.000000
_atom_sites.fract_transf_matrix[2][2] 0.014104
_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] 0.022840
_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
N
C
O
S
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.Cartn_x_esd
_atom_site.Cartn_y_esd
_atom_site.Cartn_z_esd
_atom_site.occupancy_esd
_atom_site.B_iso_or_equiv_esd
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_comp_id
_atom_site.auth_asym_id
_atom_site.auth_atom_id
_atom_site.pdbx_PDB_model_num
ATOM 1 N N . GLU A 1 24 ? -6.786 16.335 38.061 1.00 44.88 ? ? ? ? ? ? 24 GLU A N 1
ATOM 2 C CA . GLU A 1 24 ? -7.819 17.245 37.561 1.00 45.14 ? ? ? ? ? ? 24 GLU A CA 1
ATOM 3 C C . GLU A 1 24 ? -7.177 18.543 37.055 1.00 44.72 ? ? ? ? ? ? 24 GLU A C 1
ATOM 4 O O . GLU A 1 24 ? -7.829 19.348 36.374 1.00 44.36 ? ? ? ? ? ? 24 GLU A O 1
ATOM 5 C CB . GLU A 1 24 ? -8.819 17.584 38.684 1.00 45.80 ? ? ? ? ? ? 24 GLU A CB 1
ATOM 6 C CG . GLU A 1 24 ? -9.225 16.400 39.572 1.00 48.66 ? ? ? ? ? ? 24 GLU A CG 1
ATOM 7 C CD . GLU A 1 24 ? -10.109 15.374 38.853 1.00 50.05 ? ? ? ? ? ? 24 GLU A CD 1
ATOM 8 O OE1 . GLU A 1 24 ? -9.659 14.764 37.849 1.00 49.80 ? ? ? ? ? ? 24 GLU A OE1 1
ATOM 9 O OE2 . GLU A 1 24 ? -11.259 15.171 39.310 1.00 50.51 ? ? ? ? ? ? 24 GLU A OE2 1
ATOM 10 N N . LEU A 1 25 ? -5.907 18.743 37.412 1.00 41.55 ? ? ? ? ? ? 25 LEU A N 1
ATOM 11 C CA . LEU A 1 25 ? -5.168 19.939 37.026 1.00 37.55 ? ? ? ? ? ? 25 LEU A CA 1
ATOM 12 C C . LEU A 1 25 ? -4.450 19.855 35.689 1.00 35.42 ? ? ? ? ? ? 25 LEU A C 1
ATOM 13 O O . LEU A 1 25 ? -3.764 18.878 35.387 1.00 34.08 ? ? ? ? ? ? 25 LEU A O 1
ATOM 14 C CB . LEU A 1 25 ? -4.154 20.325 38.108 1.00 36.88 ? ? ? ? ? ? 25 LEU A CB 1
ATOM 15 C CG . LEU A 1 25 ? -4.676 20.929 39.409 1.00 36.52 ? ? ? ? ? ? 25 LEU A CG 1
ATOM 16 C CD1 . LEU A 1 25 ? -3.502 21.420 40.250 1.00 35.38 ? ? ? ? ? ? 25 LEU A CD1 1
ATOM 17 C CD2 . LEU A 1 25 ? -5.608 22.079 39.088 1.00 36.42 ? ? ? ? ? ? 25 LEU A CD2 1
ATOM 18 N N . GLN A 1 26 ? -4.608 20.919 34.911 1.00 33.11 ? ? ? ? ? ? 26 GLN A N 1
ATOM 19 C CA . GLN A 1 26 ? -3.971 21.052 33.611 1.00 32.14 ? ? ? ? ? ? 26 GLN A CA 1
ATOM 20 C C . GLN A 1 26 ? -3.345 22.433 33.559 1.00 28.47 ? ? ? ? ? ? 26 GLN A C 1
ATOM 21 O O . GLN A 1 26 ? -3.920 23.402 34.058 1.00 27.72 ? ? ? ? ? ? 26 GLN A O 1
ATOM 22 C CB . GLN A 1 26 ? -4.995 20.935 32.488 1.00 34.07 ? ? ? ? ? ? 26 GLN A CB 1
ATOM 23 C CG . GLN A 1 26 ? -5.530 19.532 32.271 1.00 39.64 ? ? ? ? ? ? 26 GLN A CG 1
ATOM 24 C CD . GLN A 1 26 ? -6.652 19.490 31.239 1.00 41.82 ? ? ? ? ? ? 26 GLN A CD 1
ATOM 25 O OE1 . GLN A 1 26 ? -6.889 20.467 30.517 1.00 43.12 ? ? ? ? ? ? 26 GLN A OE1 1
ATOM 26 N NE2 . GLN A 1 26 ? -7.356 18.360 31.173 1.00 42.49 ? ? ? ? ? ? 26 GLN A NE2 1
ATOM 27 N N . ALA A 1 27 ? -2.155 22.514 32.977 1.00 24.51 ? ? ? ? ? ? 27 ALA A N 1
ATOM 28 C CA . ALA A 1 27 ? -1.458 23.785 32.847 1.00 22.80 ? ? ? ? ? ? 27 ALA A CA 1
ATOM 29 C C . ALA A 1 27 ? -2.167 24.579 31.757 1.00 21.60 ? ? ? ? ? ? 27 ALA A C 1
ATOM 30 O O . ALA A 1 27 ? -3.038 24.040 31.070 1.00 22.35 ? ? ? ? ? ? 27 ALA A O 1
ATOM 31 C CB . ALA A 1 27 ? -0.005 23.535 32.460 1.00 21.74 ? ? ? ? ? ? 27 ALA A CB 1
ATOM 32 N N . ILE A 1 28 ? -1.856 25.868 31.631 1.00 19.79 ? ? ? ? ? ? 28 ILE A N 1
ATOM 33 C CA . ILE A 1 28 ? -2.463 26.665 30.567 1.00 19.01 ? ? ? ? ? ? 28 ILE A CA 1
ATOM 34 C C . ILE A 1 28 ? -1.859 26.202 29.235 1.00 17.98 ? ? ? ? ? ? 28 ILE A C 1
ATOM 35 O O . ILE A 1 28 ? -0.707 25.749 29.197 1.00 19.61 ? ? ? ? ? ? 28 ILE A O 1
ATOM 36 C CB . ILE A 1 28 ? -2.218 28.181 30.748 1.00 18.64 ? ? ? ? ? ? 28 ILE A CB 1
ATOM 37 C CG1 . ILE A 1 28 ? -0.731 28.480 30.970 1.00 17.38 ? ? ? ? ? ? 28 ILE A CG1 1
ATOM 38 C CG2 . ILE A 1 28 ? -3.068 28.709 31.884 1.00 18.19 ? ? ? ? ? ? 28 ILE A CG2 1
ATOM 39 C CD1 . ILE A 1 28 ? -0.428 29.955 31.078 1.00 15.59 ? ? ? ? ? ? 28 ILE A CD1 1
ATOM 40 N N . ALA A 1 29 ? -2.639 26.278 28.163 1.00 15.54 ? ? ? ? ? ? 29 ALA A N 1
ATOM 41 C CA . ALA A 1 29 ? -2.180 25.858 26.849 1.00 13.62 ? ? ? ? ? ? 29 ALA A CA 1
ATOM 42 C C . ALA A 1 29 ? -0.907 26.588 26.501 1.00 13.55 ? ? ? ? ? ? 29 ALA A C 1
ATOM 43 O O . ALA A 1 29 ? -0.717 27.719 26.930 1.00 13.94 ? ? ? ? ? ? 29 ALA A O 1
ATOM 44 C CB . ALA A 1 29 ? -3.229 26.164 25.830 1.00 14.73 ? ? ? ? ? ? 29 ALA A CB 1
ATOM 45 N N . PRO A 1 30 ? -0.007 25.950 25.729 1.00 13.77 ? ? ? ? ? ? 30 PRO A N 1
ATOM 46 C CA . PRO A 1 30 ? 1.261 26.594 25.344 1.00 14.20 ? ? ? ? ? ? 30 PRO A CA 1
ATOM 47 C C . PRO A 1 30 ? 1.081 27.905 24.573 1.00 14.93 ? ? ? ? ? ? 30 PRO A C 1
ATOM 48 O O . PRO A 1 30 ? 1.871 28.836 24.745 1.00 16.26 ? ? ? ? ? ? 30 PRO A O 1
ATOM 49 C CB . PRO A 1 30 ? 1.968 25.511 24.517 1.00 13.92 ? ? ? ? ? ? 30 PRO A CB 1
ATOM 50 C CG . PRO A 1 30 ? 0.847 24.656 24.027 1.00 16.48 ? ? ? ? ? ? 30 PRO A CG 1
ATOM 51 C CD . PRO A 1 30 ? -0.053 24.569 25.228 1.00 14.45 ? ? ? ? ? ? 30 PRO A CD 1
ATOM 52 N N . GLU A 1 31 ? 0.034 27.994 23.748 1.00 14.67 ? ? ? ? ? ? 31 GLU A N 1
ATOM 53 C CA . GLU A 1 31 ? -0.229 29.222 22.994 1.00 16.06 ? ? ? ? ? ? 31 GLU A CA 1
ATOM 54 C C . GLU A 1 31 ? -0.630 30.338 23.965 1.00 16.99 ? ? ? ? ? ? 31 GLU A C 1
ATOM 55 O O . GLU A 1 31 ? -0.260 31.492 23.778 1.00 18.36 ? ? ? ? ? ? 31 GLU A O 1
ATOM 56 C CB . GLU A 1 31 ? -1.311 29.028 21.910 1.00 15.05 ? ? ? ? ? ? 31 GLU A CB 1
ATOM 57 C CG . GLU A 1 31 ? -2.684 28.560 22.400 1.00 16.41 ? ? ? ? ? ? 31 GLU A CG 1
ATOM 58 C CD . GLU A 1 31 ? -2.802 27.039 22.521 1.00 20.42 ? ? ? ? ? ? 31 GLU A CD 1
ATOM 59 O OE1 . GLU A 1 31 ? -1.777 26.344 22.614 1.00 19.32 ? ? ? ? ? ? 31 GLU A OE1 1
ATOM 60 O OE2 . GLU A 1 31 ? -3.938 26.524 22.519 1.00 25.40 ? ? ? ? ? ? 31 GLU A OE2 1
ATOM 61 N N . VAL A 1 32 ? -1.359 29.987 25.020 1.00 16.76 ? ? ? ? ? ? 32 VAL A N 1
ATOM 62 C CA . VAL A 1 32 ? -1.773 30.976 26.006 1.00 16.19 ? ? ? ? ? ? 32 VAL A CA 1
ATOM 63 C C . VAL A 1 32 ? -0.561 31.418 26.826 1.00 18.49 ? ? ? ? ? ? 32 VAL A C 1
ATOM 64 O O . VAL A 1 32 ? -0.449 32.593 27.183 1.00 20.74 ? ? ? ? ? ? 32 VAL A O 1
ATOM 65 C CB . VAL A 1 32 ? -2.853 30.422 26.945 1.00 16.40 ? ? ? ? ? ? 32 VAL A CB 1
ATOM 66 C CG1 . VAL A 1 32 ? -3.190 31.444 28.015 1.00 13.61 ? ? ? ? ? ? 32 VAL A CG1 1
ATOM 67 C CG2 . VAL A 1 32 ? -4.099 30.083 26.149 1.00 13.89 ? ? ? ? ? ? 32 VAL A CG2 1
ATOM 68 N N . ALA A 1 33 ? 0.344 30.478 27.105 1.00 16.02 ? ? ? ? ? ? 33 ALA A N 1
ATOM 69 C CA . ALA A 1 33 ? 1.549 30.760 27.870 1.00 14.33 ? ? ? ? ? ? 33 ALA A CA 1
ATOM 70 C C . ALA A 1 33 ? 2.447 31.698 27.079 1.00 14.75 ? ? ? ? ? ? 33 ALA A C 1
ATOM 71 O O . ALA A 1 33 ? 3.012 32.640 27.638 1.00 14.83 ? ? ? ? ? ? 33 ALA A O 1
ATOM 72 C CB . ALA A 1 33 ? 2.285 29.477 28.198 1.00 12.95 ? ? ? ? ? ? 33 ALA A CB 1
ATOM 73 N N . GLN A 1 34 ? 2.524 31.482 25.768 1.00 16.11 ? ? ? ? ? ? 34 GLN A N 1
ATOM 74 C CA . GLN A 1 34 ? 3.351 32.319 24.905 1.00 17.64 ? ? ? ? ? ? 34 GLN A CA 1
ATOM 75 C C . GLN A 1 34 ? 2.875 33.780 24.870 1.00 18.39 ? ? ? ? ? ? 34 GLN A C 1
ATOM 76 O O . GLN A 1 34 ? 3.687 34.710 24.991 1.00 17.68 ? ? ? ? ? ? 34 GLN A O 1
ATOM 77 C CB . GLN A 1 34 ? 3.407 31.740 23.489 1.00 20.42 ? ? ? ? ? ? 34 GLN A CB 1
ATOM 78 C CG . GLN A 1 34 ? 4.404 32.449 22.563 1.00 22.81 ? ? ? ? ? ? 34 GLN A CG 1
ATOM 79 C CD . GLN A 1 34 ? 5.818 32.486 23.130 1.00 26.59 ? ? ? ? ? ? 34 GLN A CD 1
ATOM 80 O OE1 . GLN A 1 34 ? 6.314 31.486 23.669 1.00 26.49 ? ? ? ? ? ? 34 GLN A OE1 1
ATOM 81 N NE2 . GLN A 1 34 ? 6.467 33.650 23.032 1.00 27.79 ? ? ? ? ? ? 34 GLN A NE2 1
ATOM 82 N N . SER A 1 35 ? 1.563 33.970 24.737 1.00 16.09 ? ? ? ? ? ? 35 SER A N 1
ATOM 83 C CA . SER A 1 35 ? 0.955 35.301 24.695 1.00 17.40 ? ? ? ? ? ? 35 SER A CA 1
ATOM 84 C C . SER A 1 35 ? 1.167 36.052 26.000 1.00 18.07 ? ? ? ? ? ? 35 SER A C 1
ATOM 85 O O . SER A 1 35 ? 1.407 37.263 26.012 1.00 17.61 ? ? ? ? ? ? 35 SER A O 1
ATOM 86 C CB . SER A 1 35 ? -0.549 35.194 24.442 1.00 16.82 ? ? ? ? ? ? 35 SER A CB 1
ATOM 87 O OG . SER A 1 35 ? -0.807 34.745 23.130 1.00 20.62 ? ? ? ? ? ? 35 SER A OG 1
ATOM 88 N N . LEU A 1 36 ? 1.019 35.328 27.101 1.00 17.28 ? ? ? ? ? ? 36 LEU A N 1
ATOM 89 C CA . LEU A 1 36 ? 1.188 35.907 28.422 1.00 16.18 ? ? ? ? ? ? 36 LEU A CA 1
ATOM 90 C C . LEU A 1 36 ? 2.638 36.354 28.596 1.00 16.39 ? ? ? ? ? ? 36 LEU A C 1
ATOM 91 O O . LEU A 1 36 ? 2.885 37.448 29.103 1.00 14.83 ? ? ? ? ? ? 36 LEU A O 1
ATOM 92 C CB . LEU A 1 36 ? 0.792 34.890 29.487 1.00 16.34 ? ? ? ? ? ? 36 LEU A CB 1
ATOM 93 C CG . LEU A 1 36 ? 0.540 35.406 30.899 1.00 18.16 ? ? ? ? ? ? 36 LEU A CG 1
ATOM 94 C CD1 . LEU A 1 36 ? -0.333 36.650 30.872 1.00 19.59 ? ? ? ? ? ? 36 LEU A CD1 1
ATOM 95 C CD2 . LEU A 1 36 ? -0.118 34.305 31.720 1.00 19.95 ? ? ? ? ? ? 36 LEU A CD2 1
ATOM 96 N N . ALA A 1 37 ? 3.578 35.517 28.145 1.00 16.71 ? ? ? ? ? ? 37 ALA A N 1
ATOM 97 C CA . ALA A 1 37 ? 5.016 35.815 28.218 1.00 16.54 ? ? ? ? ? ? 37 ALA A CA 1
ATOM 98 C C . ALA A 1 37 ? 5.330 37.106 27.448 1.00 16.91 ? ? ? ? ? ? 37 ALA A C 1
ATOM 99 O O . ALA A 1 37 ? 6.027 37.982 27.950 1.00 16.00 ? ? ? ? ? ? 37 ALA A O 1
ATOM 100 C CB . ALA A 1 37 ? 5.824 34.650 27.656 1.00 16.62 ? ? ? ? ? ? 37 ALA A CB 1
ATOM 101 N N . GLU A 1 38 ? 4.775 37.228 26.246 1.00 18.31 ? ? ? ? ? ? 38 GLU A N 1
ATOM 102 C CA . GLU A 1 38 ? 4.968 38.417 25.416 1.00 18.47 ? ? ? ? ? ? 38 GLU A CA 1
ATOM 103 C C . GLU A 1 38 ? 4.422 39.646 26.106 1.00 17.37 ? ? ? ? ? ? 38 GLU A C 1
ATOM 104 O O . GLU A 1 38 ? 4.940 40.739 25.923 1.00 18.76 ? ? ? ? ? ? 38 GLU A O 1
ATOM 105 C CB . GLU A 1 38 ? 4.195 38.299 24.118 1.00 22.73 ? ? ? ? ? ? 38 GLU A CB 1
ATOM 106 C CG . GLU A 1 38 ? 4.858 37.614 22.978 1.00 27.81 ? ? ? ? ? ? 38 GLU A CG 1
ATOM 107 C CD . GLU A 1 38 ? 4.017 37.800 21.717 1.00 33.06 ? ? ? ? ? ? 38 GLU A CD 1
ATOM 108 O OE1 . GLU A 1 38 ? 3.052 37.018 21.506 1.00 33.01 ? ? ? ? ? ? 38 GLU A OE1 1
ATOM 109 O OE2 . GLU A 1 38 ? 4.300 38.757 20.953 1.00 33.99 ? ? ? ? ? ? 38 GLU A OE2 1
ATOM 110 N N . PHE A 1 39 ? 3.302 39.476 26.806 1.00 15.81 ? ? ? ? ? ? 39 PHE A N 1
ATOM 111 C CA . PHE A 1 39 ? 2.659 40.581 27.517 1.00 14.93 ? ? ? ? ? ? 39 PHE A CA 1
ATOM 112 C C . PHE A 1 39 ? 3.594 41.136 28.602 1.00 12.93 ? ? ? ? ? ? 39 PHE A C 1
ATOM 113 O O . PHE A 1 39 ? 3.781 42.348 28.716 1.00 12.13 ? ? ? ? ? ? 39 PHE A O 1
ATOM 114 C CB . PHE A 1 39 ? 1.310 40.133 28.112 1.00 12.62 ? ? ? ? ? ? 39 PHE A CB 1
ATOM 115 C CG . PHE A 1 39 ? 0.641 41.180 28.967 1.00 15.19 ? ? ? ? ? ? 39 PHE A CG 1
ATOM 116 C CD1 . PHE A 1 39 ? 0.094 42.321 28.399 1.00 15.73 ? ? ? ? ? ? 39 PHE A CD1 1
ATOM 117 C CD2 . PHE A 1 39 ? 0.583 41.036 30.348 1.00 16.93 ? ? ? ? ? ? 39 PHE A CD2 1
ATOM 118 C CE1 . PHE A 1 39 ? -0.501 43.304 29.196 1.00 17.13 ? ? ? ? ? ? 39 PHE A CE1 1
ATOM 119 C CE2 . PHE A 1 39 ? -0.010 42.013 31.153 1.00 15.90 ? ? ? ? ? ? 39 PHE A CE2 1
ATOM 120 C CZ . PHE A 1 39 ? -0.549 43.147 30.576 1.00 16.07 ? ? ? ? ? ? 39 PHE A CZ 1
ATOM 121 N N . PHE A 1 40 ? 4.180 40.241 29.387 1.00 12.70 ? ? ? ? ? ? 40 PHE A N 1
ATOM 122 C CA . PHE A 1 40 ? 5.099 40.640 30.443 1.00 13.93 ? ? ? ? ? ? 40 PHE A CA 1
ATOM 123 C C . PHE A 1 40 ? 6.375 41.255 29.901 1.00 15.37 ? ? ? ? ? ? 40 PHE A C 1
ATOM 124 O O . PHE A 1 40 ? 6.958 42.136 30.527 1.00 15.26 ? ? ? ? ? ? 40 PHE A O 1
ATOM 125 C CB . PHE A 1 40 ? 5.430 39.451 31.335 1.00 12.00 ? ? ? ? ? ? 40 PHE A CB 1
ATOM 126 C CG . PHE A 1 40 ? 4.336 39.104 32.288 1.00 15.07 ? ? ? ? ? ? 40 PHE A CG 1
ATOM 127 C CD1 . PHE A 1 40 ? 3.805 40.073 33.133 1.00 14.68 ? ? ? ? ? ? 40 PHE A CD1 1
ATOM 128 C CD2 . PHE A 1 40 ? 3.836 37.817 32.356 1.00 14.42 ? ? ? ? ? ? 40 PHE A CD2 1
ATOM 129 C CE1 . PHE A 1 40 ? 2.800 39.758 34.027 1.00 14.15 ? ? ? ? ? ? 40 PHE A CE1 1
ATOM 130 C CE2 . PHE A 1 40 ? 2.830 37.495 33.248 1.00 14.08 ? ? ? ? ? ? 40 PHE A CE2 1
ATOM 131 C CZ . PHE A 1 40 ? 2.310 38.466 34.087 1.00 13.20 ? ? ? ? ? ? 40 PHE A CZ 1
ATOM 132 N N . ALA A 1 41 ? 6.802 40.783 28.734 1.00 16.21 ? ? ? ? ? ? 41 ALA A N 1
ATOM 133 C CA . ALA A 1 41 ? 8.007 41.296 28.083 1.00 17.41 ? ? ? ? ? ? 41 ALA A CA 1
ATOM 134 C C . ALA A 1 41 ? 7.812 42.775 27.726 1.00 17.16 ? ? ? ? ? ? 41 ALA A C 1
ATOM 135 O O . ALA A 1 41 ? 8.714 43.595 27.921 1.00 18.08 ? ? ? ? ? ? 41 ALA A O 1
ATOM 136 C CB . ALA A 1 41 ? 8.316 40.474 26.827 1.00 13.27 ? ? ? ? ? ? 41 ALA A CB 1
ATOM 137 N N . VAL A 1 42 ? 6.616 43.096 27.229 1.00 15.99 ? ? ? ? ? ? 42 VAL A N 1
ATOM 138 C CA . VAL A 1 42 ? 6.227 44.453 26.850 1.00 14.04 ? ? ? ? ? ? 42 VAL A CA 1
ATOM 139 C C . VAL A 1 42 ? 6.275 45.392 28.058 1.00 14.04 ? ? ? ? ? ? 42 VAL A C 1
ATOM 140 O O . VAL A 1 42 ? 6.615 46.565 27.934 1.00 14.11 ? ? ? ? ? ? 42 VAL A O 1
ATOM 141 C CB . VAL A 1 42 ? 4.808 44.441 26.230 1.00 13.10 ? ? ? ? ? ? 42 VAL A CB 1
ATOM 142 C CG1 . VAL A 1 42 ? 4.180 45.812 26.281 1.00 16.42 ? ? ? ? ? ? 42 VAL A CG1 1
ATOM 143 C CG2 . VAL A 1 42 ? 4.886 43.952 24.805 1.00 13.26 ? ? ? ? ? ? 42 VAL A CG2 1
ATOM 144 N N . LEU A 1 43 ? 5.964 44.864 29.235 1.00 13.72 ? ? ? ? ? ? 43 LEU A N 1
ATOM 145 C CA . LEU A 1 43 ? 5.980 45.663 30.454 1.00 14.85 ? ? ? ? ? ? 43 LEU A CA 1
ATOM 146 C C . LEU A 1 43 ? 7.376 45.783 31.061 1.00 16.33 ? ? ? ? ? ? 43 LEU A C 1
ATOM 147 O O . LEU A 1 43 ? 7.578 46.563 31.998 1.00 16.23 ? ? ? ? ? ? 43 LEU A O 1
ATOM 148 C CB . LEU A 1 43 ? 5.019 45.069 31.490 1.00 13.25 ? ? ? ? ? ? 43 LEU A CB 1
ATOM 149 C CG . LEU A 1 43 ? 3.527 45.131 31.158 1.00 12.94 ? ? ? ? ? ? 43 LEU A CG 1
ATOM 150 C CD1 . LEU A 1 43 ? 2.752 44.252 32.116 1.00 12.30 ? ? ? ? ? ? 43 LEU A CD1 1
ATOM 151 C CD2 . LEU A 1 43 ? 3.052 46.566 31.236 1.00 12.48 ? ? ? ? ? ? 43 LEU A CD2 1
ATOM 152 N N . ALA A 1 44 ? 8.320 44.983 30.562 1.00 14.65 ? ? ? ? ? ? 44 ALA A N 1
ATOM 153 C CA . ALA A 1 44 ? 9.695 45.010 31.073 1.00 17.63 ? ? ? ? ? ? 44 ALA A CA 1
ATOM 154 C C . ALA A 1 44 ? 10.488 46.153 30.436 1.00 17.24 ? ? ? ? ? ? 44 ALA A C 1
ATOM 155 O O . ALA A 1 44 ? 11.491 45.931 29.772 1.00 17.55 ? ? ? ? ? ? 44 ALA A O 1
ATOM 156 C CB . ALA A 1 44 ? 10.392 43.662 30.809 1.00 15.71 ? ? ? ? ? ? 44 ALA A CB 1
ATOM 157 N N . ASP A 1 45 ? 10.029 47.374 30.665 1.00 17.66 ? ? ? ? ? ? 45 ASP A N 1
ATOM 158 C CA . ASP A 1 45 ? 10.637 48.575 30.113 1.00 17.87 ? ? ? ? ? ? 45 ASP A CA 1
ATOM 159 C C . ASP A 1 45 ? 10.359 49.667 31.145 1.00 18.65 ? ? ? ? ? ? 45 ASP A C 1
ATOM 160 O O . ASP A 1 45 ? 9.210 50.052 31.350 1.00 17.35 ? ? ? ? ? ? 45 ASP A O 1
ATOM 161 C CB . ASP A 1 45 ? 9.946 48.906 28.783 1.00 18.82 ? ? ? ? ? ? 45 ASP A CB 1
ATOM 162 C CG . ASP A 1 45 ? 10.504 50.142 28.105 1.00 21.25 ? ? ? ? ? ? 45 ASP A CG 1
ATOM 163 O OD1 . ASP A 1 45 ? 11.204 50.949 28.747 1.00 23.73 ? ? ? ? ? ? 45 ASP A OD1 1
ATOM 164 O OD2 . ASP A 1 45 ? 10.226 50.312 26.899 1.00 27.08 ? ? ? ? ? ? 45 ASP A OD2 1
ATOM 165 N N . PRO A 1 46 ? 11.416 50.201 31.779 1.00 18.55 ? ? ? ? ? ? 46 PRO A N 1
ATOM 166 C CA . PRO A 1 46 ? 11.341 51.251 32.805 1.00 18.12 ? ? ? ? ? ? 46 PRO A CA 1
ATOM 167 C C . PRO A 1 46 ? 10.591 52.523 32.418 1.00 17.77 ? ? ? ? ? ? 46 PRO A C 1
ATOM 168 O O . PRO A 1 46 ? 9.843 53.081 33.227 1.00 18.45 ? ? ? ? ? ? 46 PRO A O 1
ATOM 169 C CB . PRO A 1 46 ? 12.813 51.531 33.115 1.00 18.41 ? ? ? ? ? ? 46 PRO A CB 1
ATOM 170 C CG . PRO A 1 46 ? 13.479 50.212 32.826 1.00 16.78 ? ? ? ? ? ? 46 PRO A CG 1
ATOM 171 C CD . PRO A 1 46 ? 12.815 49.814 31.532 1.00 17.10 ? ? ? ? ? ? 46 PRO A CD 1
ATOM 172 N N . ASN A 1 47 ? 10.806 52.992 31.197 1.00 17.74 ? ? ? ? ? ? 47 ASN A N 1
ATOM 173 C CA . ASN A 1 47 ? 10.137 54.193 30.720 1.00 18.14 ? ? ? ? ? ? 47 ASN A CA 1
ATOM 174 C C . ASN A 1 47 ? 8.639 53.994 30.624 1.00 15.75 ? ? ? ? ? ? 47 ASN A C 1
ATOM 175 O O . ASN A 1 47 ? 7.870 54.898 30.942 1.00 16.02 ? ? ? ? ? ? 47 ASN A O 1
ATOM 176 C CB . ASN A 1 47 ? 10.677 54.607 29.351 1.00 21.47 ? ? ? ? ? ? 47 ASN A CB 1
ATOM 177 C CG . ASN A 1 47 ? 12.059 55.220 29.430 1.00 25.02 ? ? ? ? ? ? 47 ASN A CG 1
ATOM 178 O OD1 . ASN A 1 47 ? 12.528 55.602 30.506 1.00 27.53 ? ? ? ? ? ? 47 ASN A OD1 1
ATOM 179 N ND2 . ASN A 1 47 ? 12.719 55.328 28.285 1.00 27.00 ? ? ? ? ? ? 47 ASN A ND2 1
ATOM 180 N N . ARG A 1 48 ? 8.230 52.821 30.154 1.00 14.57 ? ? ? ? ? ? 48 ARG A N 1
ATOM 181 C CA . ARG A 1 48 ? 6.816 52.511 30.026 1.00 15.35 ? ? ? ? ? ? 48 ARG A CA 1
ATOM 182 C C . ARG A 1 48 ? 6.181 52.469 31.387 1.00 15.26 ? ? ? ? ? ? 48 ARG A C 1
ATOM 183 O O . ARG A 1 48 ? 5.065 52.972 31.563 1.00 16.04 ? ? ? ? ? ? 48 ARG A O 1
ATOM 184 C CB . ARG A 1 48 ? 6.602 51.170 29.335 1.00 16.47 ? ? ? ? ? ? 48 ARG A CB 1
ATOM 185 C CG . ARG A 1 48 ? 6.867 51.225 27.865 1.00 19.73 ? ? ? ? ? ? 48 ARG A CG 1
ATOM 186 C CD . ARG A 1 48 ? 6.519 49.926 27.202 1.00 21.81 ? ? ? ? ? ? 48 ARG A CD 1
ATOM 187 N NE . ARG A 1 48 ? 6.639 50.063 25.759 1.00 24.51 ? ? ? ? ? ? 48 ARG A NE 1
ATOM 188 C CZ . ARG A 1 48 ? 6.972 49.079 24.935 1.00 25.02 ? ? ? ? ? ? 48 ARG A CZ 1
ATOM 189 N NH1 . ARG A 1 48 ? 7.219 47.863 25.406 1.00 23.78 ? ? ? ? ? ? 48 ARG A NH1 1
ATOM 190 N NH2 . ARG A 1 48 ? 7.055 49.320 23.636 1.00 27.50 ? ? ? ? ? ? 48 ARG A NH2 1
ATOM 191 N N . LEU A 1 49 ? 6.900 51.883 32.348 1.00 13.33 ? ? ? ? ? ? 49 LEU A N 1
ATOM 192 C CA . LEU A 1 49 ? 6.407 51.765 33.719 1.00 13.63 ? ? ? ? ? ? 49 LEU A CA 1
ATOM 193 C C . LEU A 1 49 ? 6.264 53.113 34.419 1.00 13.65 ? ? ? ? ? ? 49 LEU A C 1
ATOM 194 O O . LEU A 1 49 ? 5.341 53.306 35.209 1.00 16.99 ? ? ? ? ? ? 49 LEU A O 1
ATOM 195 C CB . LEU A 1 49 ? 7.291 50.827 34.538 1.00 11.93 ? ? ? ? ? ? 49 LEU A CB 1
ATOM 196 C CG . LEU A 1 49 ? 7.303 49.378 34.049 1.00 10.79 ? ? ? ? ? ? 49 LEU A CG 1
ATOM 197 C CD1 . LEU A 1 49 ? 8.295 48.591 34.859 1.00 10.74 ? ? ? ? ? ? 49 LEU A CD1 1
ATOM 198 C CD2 . LEU A 1 49 ? 5.918 48.759 34.149 1.00 11.38 ? ? ? ? ? ? 49 LEU A CD2 1
ATOM 199 N N . ARG A 1 50 ? 7.171 54.043 34.134 1.00 13.15 ? ? ? ? ? ? 50 ARG A N 1
ATOM 200 C CA . ARG A 1 50 ? 7.084 55.368 34.738 1.00 15.18 ? ? ? ? ? ? 50 ARG A CA 1
ATOM 201 C C . ARG A 1 50 ? 5.841 56.066 34.218 1.00 14.57 ? ? ? ? ? ? 50 ARG A C 1
ATOM 202 O O . ARG A 1 50 ? 5.207 56.816 34.942 1.00 17.79 ? ? ? ? ? ? 50 ARG A O 1
ATOM 203 C CB . ARG A 1 50 ? 8.323 56.215 34.434 1.00 16.27 ? ? ? ? ? ? 50 ARG A CB 1
ATOM 204 C CG . ARG A 1 50 ? 9.568 55.802 35.201 1.00 17.87 ? ? ? ? ? ? 50 ARG A CG 1
ATOM 205 C CD . ARG A 1 50 ? 10.688 56.804 34.982 1.00 17.51 ? ? ? ? ? ? 50 ARG A CD 1
ATOM 206 N NE . ARG A 1 50 ? 10.925 57.611 36.179 1.00 20.70 ? ? ? ? ? ? 50 ARG A NE 1
ATOM 207 C CZ . ARG A 1 50 ? 11.136 58.925 36.171 1.00 21.14 ? ? ? ? ? ? 50 ARG A CZ 1
ATOM 208 N NH1 . ARG A 1 50 ? 11.144 59.603 35.029 1.00 19.17 ? ? ? ? ? ? 50 ARG A NH1 1
ATOM 209 N NH2 . ARG A 1 50 ? 11.315 59.566 37.316 1.00 22.42 ? ? ? ? ? ? 50 ARG A NH2 1
ATOM 210 N N . LEU A 1 51 ? 5.513 55.826 32.952 1.00 14.31 ? ? ? ? ? ? 51 LEU A N 1
ATOM 211 C CA . LEU A 1 51 ? 4.323 56.410 32.346 1.00 14.64 ? ? ? ? ? ? 51 LEU A CA 1
ATOM 212 C C . LEU A 1 51 ? 3.076 55.786 32.954 1.00 13.98 ? ? ? ? ? ? 51 LEU A C 1
ATOM 213 O O . LEU A 1 51 ? 2.124 56.489 33.273 1.00 13.11 ? ? ? ? ? ? 51 LEU A O 1
ATOM 214 C CB . LEU A 1 51 ? 4.317 56.195 30.831 1.00 14.89 ? ? ? ? ? ? 51 LEU A CB 1
ATOM 215 C CG . LEU A 1 51 ? 4.951 57.303 29.996 1.00 16.62 ? ? ? ? ? ? 51 LEU A CG 1
ATOM 216 C CD1 . LEU A 1 51 ? 4.883 56.970 28.521 1.00 17.75 ? ? ? ? ? ? 51 LEU A CD1 1
ATOM 217 C CD2 . LEU A 1 51 ? 4.218 58.588 30.259 1.00 16.68 ? ? ? ? ? ? 51 LEU A CD2 1
ATOM 218 N N . LEU A 1 52 ? 3.095 54.465 33.121 1.00 13.80 ? ? ? ? ? ? 52 LEU A N 1
ATOM 219 C CA . LEU A 1 52 ? 1.967 53.759 33.700 1.00 12.54 ? ? ? ? ? ? 52 LEU A CA 1
ATOM 220 C C . LEU A 1 52 ? 1.748 54.155 35.152 1.00 13.18 ? ? ? ? ? ? 52 LEU A C 1
ATOM 221 O O . LEU A 1 52 ? 0.602 54.225 35.603 1.00 13.52 ? ? ? ? ? ? 52 LEU A O 1
ATOM 222 C CB . LEU A 1 52 ? 2.141 52.236 33.606 1.00 13.53 ? ? ? ? ? ? 52 LEU A CB 1
ATOM 223 C CG . LEU A 1 52 ? 2.357 51.566 32.243 1.00 16.93 ? ? ? ? ? ? 52 LEU A CG 1
ATOM 224 C CD1 . LEU A 1 52 ? 2.253 50.055 32.413 1.00 16.26 ? ? ? ? ? ? 52 LEU A CD1 1
ATOM 225 C CD2 . LEU A 1 52 ? 1.342 52.050 31.216 1.00 17.67 ? ? ? ? ? ? 52 LEU A CD2 1
ATOM 226 N N . SER A 1 53 ? 2.836 54.441 35.873 1.00 12.43 ? ? ? ? ? ? 53 SER A N 1
ATOM 227 C CA . SER A 1 53 ? 2.732 54.812 37.287 1.00 11.71 ? ? ? ? ? ? 53 SER A CA 1