data_4ESB

_pdbx_vrpt_database.id    PDB
_pdbx_vrpt_database.code  4ESB
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   x-ray
#
_pdbx_vrpt_summary.entry_id                    4ESB
_pdbx_vrpt_summary.PDB_deposition_date         2012-04-23
_pdbx_vrpt_summary.PDB_revision_number         4
_pdbx_vrpt_summary.PDB_revision_date           2023-09-13
_pdbx_vrpt_summary.report_creation_date        2023-09-06:02:32
_pdbx_vrpt_summary.attempted_validation_steps  molprobity,validation-pack,xtriage,eds,mogul,percentiles,writexml,writecif,writepdf
_pdbx_vrpt_summary.ligands_for_buster_report   N
#
loop_
_pdbx_vrpt_entity.id
_pdbx_vrpt_entity.type
_pdbx_vrpt_entity.description
1  polymer      "Transcriptional regulator, PadR family"  
2  non-polymer  "SULFATE ION"  
3  non-polymer  GLYCEROL  
4  water        water  
#
loop_
_pdbx_vrpt_asym.label_asym_id
_pdbx_vrpt_asym.entity_id
A  1  
B  2  
C  3  
D  3  
E  3  
F  3  
G  4  
#
loop_
_pdbx_vrpt_percentile_list.id
_pdbx_vrpt_percentile_list.range
_pdbx_vrpt_percentile_list.exp_method
1  all  x-ray  
2  2.5  x-ray  
#
loop_
_pdbx_vrpt_percentile_type.id
_pdbx_vrpt_percentile_type.type
1  all_atom_clashscore           
2  Ramachandran_outlier_percent  
3  rotamer_outliers_percent      
4  RSRZ_outliers_percent         
5  R_value_R_free                
#
loop_
_pdbx_vrpt_percentile_conditions.id
_pdbx_vrpt_percentile_conditions.percentile_list_id
_pdbx_vrpt_percentile_conditions.type_id
_pdbx_vrpt_percentile_conditions.rank
_pdbx_vrpt_percentile_conditions.number_entries_total
_pdbx_vrpt_percentile_conditions.res_high
_pdbx_vrpt_percentile_conditions.res_low
 1  1  1   59.86  141614     ?     ?  
 2  2  1   76.99    5346  2.50  2.50  
 3  1  2  100.00  138981     ?     ?  
 4  2  2  100.00    5231  2.50  2.50  
 5  1  3  100.00  138945     ?     ?  
 6  2  3  100.00    5233  2.50  2.50  
 7  1  4    4.26  127900     ?     ?  
 8  2  4    3.88    4559  2.50  2.50  
 9  1  5   68.17  130704     ?     ?  
10  2  5   91.84    4661  2.50  2.50  
#
loop_
_pdbx_vrpt_percentile_entity_view.ordinal
_pdbx_vrpt_percentile_entity_view.conditions_id
_pdbx_vrpt_percentile_entity_view.type_id
_pdbx_vrpt_percentile_entity_view.label_asym_id
_pdbx_vrpt_percentile_entity_view.PDB_model_num
_pdbx_vrpt_percentile_entity_view.entity_id
_pdbx_vrpt_percentile_entity_view.auth_asym_id
_pdbx_vrpt_percentile_entity_view.rank
1  3  2  A  1  1  A  100.00  
2  4  2  A  1  1  A  100.00  
3  5  3  A  1  1  A  100.00  
4  6  3  A  1  1  A  100.00  
5  7  4  A  1  1  A    4.26  
6  8  4  A  1  1  A    3.88  
#
_pdbx_vrpt_summary_entity_geometry.ordinal          1
_pdbx_vrpt_summary_entity_geometry.PDB_model_num    1
_pdbx_vrpt_summary_entity_geometry.entity_id        1
_pdbx_vrpt_summary_entity_geometry.label_asym_id    A
_pdbx_vrpt_summary_entity_geometry.auth_asym_id     A
_pdbx_vrpt_summary_entity_geometry.angles_RMSZ      0.41
_pdbx_vrpt_summary_entity_geometry.bonds_RMSZ       0.24
_pdbx_vrpt_summary_entity_geometry.num_bonds_RMSZ   838
_pdbx_vrpt_summary_entity_geometry.num_angles_RMSZ  1124
#
_pdbx_vrpt_summary_geometry.ordinal                        1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers  0.00
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers       0.00
_pdbx_vrpt_summary_geometry.clashscore                     4.64
_pdbx_vrpt_summary_geometry.num_H_reduce                   872
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                 838
_pdbx_vrpt_summary_geometry.bonds_RMSZ                     0.24
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                1124
_pdbx_vrpt_summary_geometry.angles_RMSZ                    0.41
#
_pdbx_vrpt_summary_diffraction.exp_method                x-ray
_pdbx_vrpt_summary_diffraction.ordinal                   1
_pdbx_vrpt_summary_diffraction.Babinet_b                 107.631
_pdbx_vrpt_summary_diffraction.bulk_solvent_b            48.556
_pdbx_vrpt_summary_diffraction.Wilson_B_estimate         45.905
_pdbx_vrpt_summary_diffraction.I_over_sigma              2.77(2.51A)
_pdbx_vrpt_summary_diffraction.num_miller_indices        8436
_pdbx_vrpt_summary_diffraction.Babinet_k                 0.337
_pdbx_vrpt_summary_diffraction.bulk_solvent_k            0.336
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean     0.488
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean    0.322
_pdbx_vrpt_summary_diffraction.Fo_Fc_correlation         0.952
_pdbx_vrpt_summary_diffraction.DCC_R                     0.20
_pdbx_vrpt_summary_diffraction.DCC_Rfree                 0.22
_pdbx_vrpt_summary_diffraction.EDS_R                     0.20
_pdbx_vrpt_summary_diffraction.EDS_res_high              2.50
_pdbx_vrpt_summary_diffraction.EDS_res_low               36.50
_pdbx_vrpt_summary_diffraction.Wilson_B_aniso            "[66.372,66.372,25.380,0.000,0.000,0.000]"
_pdbx_vrpt_summary_diffraction.data_anisotropy           0.778
_pdbx_vrpt_summary_diffraction.trans_NCS_details         "The largest off-origin peak in the Patterson function is 7.53% of the height of the origin peak. No significant pseudotranslation is detected."
_pdbx_vrpt_summary_diffraction.B_factor_type             FULL
_pdbx_vrpt_summary_diffraction.acentric_outliers         1
_pdbx_vrpt_summary_diffraction.centric_outliers          1
_pdbx_vrpt_summary_diffraction.data_completeness         99.99
_pdbx_vrpt_summary_diffraction.number_reflns_R_free      393
_pdbx_vrpt_summary_diffraction.percent_free_reflections  4.66
_pdbx_vrpt_summary_diffraction.percent_RSRZ_outliers     11.65
_pdbx_vrpt_summary_diffraction.PDB_resolution_high       2.50
_pdbx_vrpt_summary_diffraction.PDB_resolution_low        36.50
_pdbx_vrpt_summary_diffraction.PDB_R                     0.20
_pdbx_vrpt_summary_diffraction.PDB_Rfree                 0.23
#
loop_
_pdbx_vrpt_model_instance.id
_pdbx_vrpt_model_instance.PDB_model_num
_pdbx_vrpt_model_instance.entity_id
_pdbx_vrpt_model_instance.label_asym_id
_pdbx_vrpt_model_instance.label_seq_id
_pdbx_vrpt_model_instance.label_comp_id
_pdbx_vrpt_model_instance.auth_asym_id
_pdbx_vrpt_model_instance.auth_seq_id
_pdbx_vrpt_model_instance.label_alt_id
_pdbx_vrpt_model_instance.PDB_ins_code
_pdbx_vrpt_model_instance.count_clashes
_pdbx_vrpt_model_instance.count_mogul_torsion_outliers
  1  1  1  A    3  SER  A    3  .  ?        ?     ?  
  2  1  1  A    4  GLN  A    4  .  ?        2     ?  
  3  1  1  A    5  MET  A    5  .  ?        ?     ?  
  4  1  1  A    6  LEU  A    6  .  ?        ?     ?  
  5  1  1  A    7  LYS  A    7  .  ?        ?     ?  
  6  1  1  A    8  GLY  A    8  .  ?        ?     ?  
  7  1  1  A    9  VAL  A    9  .  ?        ?     ?  
  8  1  1  A   10  LEU  A   10  .  ?        ?     ?  
  9  1  1  A   11  GLU  A   11  .  ?        ?     ?  
 10  1  1  A   12  GLY  A   12  .  ?        ?     ?  
 11  1  1  A   13  CYS  A   13  .  ?        ?     ?  
 12  1  1  A   14  ILE  A   14  .  ?        ?     ?  
 13  1  1  A   15  LEU  A   15  .  ?        ?     ?  
 14  1  1  A   16  TYR  A   16  .  ?        ?     ?  
 15  1  1  A   17  ILE  A   17  .  ?        ?     ?  
 16  1  1  A   18  ILE  A   18  .  ?        ?     ?  
 17  1  1  A   19  SER  A   19  .  ?        ?     ?  
 18  1  1  A   20  GLN  A   20  .  ?        ?     ?  
 19  1  1  A   21  GLU  A   21  .  ?        ?     ?  
 20  1  1  A   22  GLU  A   22  .  ?        1     ?  
 21  1  1  A   23  VAL  A   23  .  ?        ?     ?  
 22  1  1  A   24  TYR  A   24  .  ?        ?     ?  
 23  1  1  A   25  GLY  A   25  .  ?        ?     ?  
 24  1  1  A   26  TYR  A   26  .  ?        ?     ?  
 25  1  1  A   27  GLU  A   27  .  ?        ?     ?  
 26  1  1  A   28  LEU  A   28  .  ?        ?     ?  
 27  1  1  A   29  SER  A   29  .  ?        ?     ?  
 28  1  1  A   30  THR  A   30  .  ?        ?     ?  
 29  1  1  A   31  LYS  A   31  .  ?        ?     ?  
 30  1  1  A   32  LEU  A   32  .  ?        ?     ?  
 31  1  1  A   33  ASN  A   33  .  ?        ?     ?  
 32  1  1  A   34  LYS  A   34  .  ?        ?     ?  
 33  1  1  A   35  HIS  A   35  .  ?        ?     ?  
 34  1  1  A   36  GLY  A   36  .  ?        ?     ?  
 35  1  1  A   37  PHE  A   37  .  ?        ?     ?  
 36  1  1  A   38  THR  A   38  .  ?        ?     ?  
 37  1  1  A   39  PHE  A   39  .  ?        ?     ?  
 38  1  1  A   40  VAL  A   40  .  ?        ?     ?  
 39  1  1  A   41  SER  A   41  .  ?        ?     ?  
 40  1  1  A   42  GLU  A   42  .  ?        ?     ?  
 41  1  1  A   43  GLY  A   43  .  ?        ?     ?  
 42  1  1  A   44  SER  A   44  .  ?        ?     ?  
 43  1  1  A   45  ILE  A   45  .  ?        ?     ?  
 44  1  1  A   46  TYR  A   46  .  ?        2     ?  
 45  1  1  A   47  PRO  A   47  .  ?        2     ?  
 46  1  1  A   48  LEU  A   48  .  ?        ?     ?  
 47  1  1  A   49  LEU  A   49  .  ?        ?     ?  
 48  1  1  A   50  LEU  A   50  .  ?        ?     ?  
 49  1  1  A   51  ARG  A   51  .  ?        ?     ?  
 50  1  1  A   52  MET  A   52  .  ?        ?     ?  
 51  1  1  A   53  GLN  A   53  .  ?        ?     ?  
 52  1  1  A   54  LYS  A   54  .  ?        ?     ?  
 53  1  1  A   55  GLU  A   55  .  ?        ?     ?  
 54  1  1  A   56  LYS  A   56  .  ?        ?     ?  
 55  1  1  A   57  LEU  A   57  .  ?        ?     ?  
 56  1  1  A   58  ILE  A   58  .  ?        ?     ?  
 57  1  1  A   59  GLU  A   59  .  ?        ?     ?  
 58  1  1  A   60  GLY  A   60  .  ?        ?     ?  
 59  1  1  A   61  THR  A   61  .  ?        ?     ?  
 60  1  1  A   62  LEU  A   62  .  ?        ?     ?  
 61  1  1  A   63  LYS  A   63  .  ?        ?     ?  
 62  1  1  A   64  ALA  A   64  .  ?        ?     ?  
 63  1  1  A   65  SER  A   65  .  ?        ?     ?  
 64  1  1  A   66  SER  A   66  .  ?        ?     ?  
 65  1  1  A   67  LEU  A   67  .  ?        1     ?  
 66  1  1  A   68  GLY  A   68  .  ?        1     ?  
 67  1  1  A   69  PRO  A   69  .  ?        2     ?  
 68  1  1  A   70  LYS  A   70  .  ?        ?     ?  
 69  1  1  A   71  ARG  A   71  .  ?        ?     ?  
 70  1  1  A   72  LYS  A   72  .  ?        ?     ?  
 71  1  1  A   73  TYR  A   73  .  ?        ?     ?  
 72  1  1  A   74  TYR  A   74  .  ?        ?     ?  
 73  1  1  A   75  HIS  A   75  .  ?        ?     ?  
 74  1  1  A   76  ILE  A   76  .  ?        ?     ?  
 75  1  1  A   77  THR  A   77  .  ?        ?     ?  
 76  1  1  A   78  ASP  A   78  .  ?        ?     ?  
 77  1  1  A   79  LYS  A   79  .  ?        ?     ?  
 78  1  1  A   80  GLY  A   80  .  ?        ?     ?  
 79  1  1  A   81  LEU  A   81  .  ?        ?     ?  
 80  1  1  A   82  GLU  A   82  .  ?        ?     ?  
 81  1  1  A   83  GLN  A   83  .  ?        ?     ?  
 82  1  1  A   84  LEU  A   84  .  ?        ?     ?  
 83  1  1  A   85  GLU  A   85  .  ?        ?     ?  
 84  1  1  A   86  GLU  A   86  .  ?        ?     ?  
 85  1  1  A   87  PHE  A   87  .  ?        ?     ?  
 86  1  1  A   88  LYS  A   88  .  ?        ?     ?  
 87  1  1  A   89  GLN  A   89  .  ?        ?     ?  
 88  1  1  A   90  SER  A   90  .  ?        ?     ?  
 89  1  1  A   91  TRP  A   91  .  ?        ?     ?  
 90  1  1  A   92  GLY  A   92  .  ?        ?     ?  
 91  1  1  A   93  MET  A   93  .  ?        ?     ?  
 92  1  1  A   94  VAL  A   94  .  ?        1     ?  
 93  1  1  A   95  SER  A   95  .  ?        1     ?  
 94  1  1  A   96  THR  A   96  .  ?        ?     ?  
 95  1  1  A   97  THR  A   97  .  ?        ?     ?  
 96  1  1  A   98  VAL  A   98  .  ?        ?     ?  
 97  1  1  A   99  ASN  A   99  .  ?        ?     ?  
 98  1  1  A  100  ASN  A  100  .  ?        ?     ?  
 99  1  1  A  101  LEU  A  101  .  ?        ?     ?  
100  1  1  A  102  LEU  A  102  .  ?        ?     ?  
101  1  1  A  103  GLN  A  103  .  ?        ?     ?  
102  1  1  A  104  GLY  A  104  .  ?        1     ?  
103  1  1  A  105  GLU  A  105  .  ?        1     ?  
104  1  2  B    .  SO4  A  201  .  ?        ?     ?  
105  1  3  C    .  GOL  A  202  .  ?        ?     2  
106  1  3  D    .  GOL  A  203  .  ?        ?     4  
107  1  3  E    .  GOL  A  204  .  ?        ?     2  
108  1  3  F    .  GOL  A  205  .  ?        ?     3  
109  1  4  G    .  HOH  A  301  .  ?        ?     ?  
110  1  4  G    .  HOH  A  302  .  ?        ?     ?  
111  1  4  G    .  HOH  A  303  .  ?        ?     ?  
112  1  4  G    .  HOH  A  304  .  ?        ?     ?  
113  1  4  G    .  HOH  A  305  .  ?        ?     ?  
114  1  4  G    .  HOH  A  306  .  ?        ?     ?  
115  1  4  G    .  HOH  A  307  .  ?        ?     ?  
116  1  4  G    .  HOH  A  308  .  ?        ?     ?  
117  1  4  G    .  HOH  A  309  .  ?        1     ?  
118  1  4  G    .  HOH  A  310  .  ?        ?     ?  
119  1  4  G    .  HOH  A  311  .  ?        ?     ?  
120  1  4  G    .  HOH  A  312  .  ?        ?     ?  
121  1  4  G    .  HOH  A  313  .  ?        ?     ?  
122  1  4  G    .  HOH  A  314  .  ?        ?     ?  
123  1  4  G    .  HOH  A  315  .  ?        ?     ?  
124  1  4  G    .  HOH  A  316  .  ?        ?     ?  
125  1  4  G    .  HOH  A  317  .  ?        ?     ?  
#
loop_
_pdbx_vrpt_model_instance_geometry.ordinal
_pdbx_vrpt_model_instance_geometry.instance_id
_pdbx_vrpt_model_instance_geometry.rotamer_class
_pdbx_vrpt_model_instance_geometry.phi
_pdbx_vrpt_model_instance_geometry.psi
_pdbx_vrpt_model_instance_geometry.ramachandran_class
_pdbx_vrpt_model_instance_geometry.num_H_reduce
_pdbx_vrpt_model_instance_geometry.OWAB
_pdbx_vrpt_model_instance_geometry.num_bonds_RMSZ
_pdbx_vrpt_model_instance_geometry.bonds_RMSZ
_pdbx_vrpt_model_instance_geometry.num_angles_RMSZ
_pdbx_vrpt_model_instance_geometry.angles_RMSZ
_pdbx_vrpt_model_instance_geometry.program_for_bond_angle_geometry
_pdbx_vrpt_model_instance_geometry.average_occupancy
  1    1  p             ?      ?  ?           4  116.350     6  0.21     8  0.26  molprobity  1.000  
  2    2  pm0       -67.0  -26.5  Favored     8  114.560     9  0.25    12  0.37  molprobity  1.000  
  3    3  ttm       -93.9  -31.1  Favored     9  100.370     8  0.21    10  0.51  molprobity  1.000  
  4    4  mt        -51.5  -25.9  Favored    11   95.570     8  0.19    11  0.39  molprobity  1.000  
  5    5  mttt      -79.9  -26.1  Favored    13   92.690     9  0.21    11  0.32  molprobity  1.000  
  6    6  ?         -60.6  -42.5  Favored     3   73.390     4  0.27     5  0.47  molprobity  1.000  
  7    7  m        -101.4    4.0  Favored     9   56.140     7  0.16    10  0.75  molprobity  1.000  
  8    8  tp        -71.9  -40.1  Favored    11   46.930     8  0.20    11  0.44  molprobity  1.000  
  9    9  tt0       -59.7  -41.4  Favored     6   49.600     9  0.20    12  0.27  molprobity  1.000  
 10   10  ?         -67.9  -38.1  Favored     3   39.440     4  0.23     5  0.18  molprobity  1.000  
 11   11  m         -73.6  -31.6  Favored     5   38.170     6  0.18     8  0.30  molprobity  1.000  
 12   12  mt        -65.4  -42.9  Favored    11   36.900     8  0.18    11  0.40  molprobity  1.000  
 13   13  mt        -63.8  -41.6  Favored    11   40.530     8  0.18    11  0.40  molprobity  1.000  
 14   14  t80       -58.5  -50.9  Favored     9   45.320    13  0.27    18  0.42  molprobity  1.000  
 15   15  mt        -61.4  -48.4  Favored    11   39.530     8  0.16    11  0.38  molprobity  1.000  
 16   16  mt        -64.5  -32.5  Favored    11   36.640     8  0.14    11  0.43  molprobity  1.000  
 17   17  p         -66.5  -25.4  Favored     5   42.100     6  0.34     8  0.38  molprobity  1.000  
 18   18  mm-40     -94.5  -24.3  Favored     8   48.020     9  0.26    12  0.25  molprobity  1.000  
 19   19  tt0      -161.3  129.5  Favored     6   56.430     9  0.19    12  0.40  molprobity  1.000  
 20   20  mt-10     -57.4  123.4  Favored     6   47.990     9  0.20    12  0.41  molprobity  1.000  
 21   21  m        -137.3  147.8  Favored     9   39.540     7  0.12    10  0.64  molprobity  1.000  
 22   22  p90       -91.3  168.4  Favored     9   42.960    13  0.27    18  0.62  molprobity  1.000  
 23   23  ?         -48.8  -51.7  Favored     3   40.160     4  0.23     5  0.39  molprobity  1.000  
 24   24  t80       -67.7  -39.7  Favored     9   40.200    13  0.34    18  0.34  molprobity  1.000  
 25   25  tt0       -59.9  -40.6  Favored     6   45.940     9  0.22    12  0.51  molprobity  1.000  
 26   26  tp        -63.1  -53.8  Favored    11   36.450     8  0.20    11  0.24  molprobity  1.000  
 27   27  p         -66.6  -30.9  Favored     5   45.630     6  0.31     8  0.23  molprobity  1.000  
 28   28  m         -63.0  -48.1  Favored     7   43.360     7  0.25    10  0.72  molprobity  1.000  
 29   29  mttm      -60.6  -42.0  Favored    13   46.910     9  0.22    11  0.30  molprobity  1.000  
 30   30  mt        -60.3  -45.7  Favored    11   41.380     8  0.20    11  0.33  molprobity  1.000  
 31   31  m-20      -56.9  -48.1  Favored     6   48.670     8  0.18    11  0.37  molprobity  1.000  
 32   32  tttt      -79.2   -7.6  Favored    13   84.690     9  0.18    11  0.27  molprobity  1.000  
 33   33  m-70     -103.6    6.9  Favored     7   65.230    11  0.15    15  0.20  molprobity  1.000  
 34   34  ?         113.0   -0.4  Favored     3   54.230     4  0.28     5  0.79  molprobity  1.000  
 35   35  m-85      -87.3   72.4  Favored     9   56.560    12  0.34    16  0.33  molprobity  1.000  
 36   36  p         -67.4  -19.9  Favored     7   69.340     7  0.27    10  0.70  molprobity  1.000  
 37   37  p90       -87.0  -15.0  Favored     9   79.000    12  0.39    16  0.37  molprobity  1.000  
 38   38  m         -75.4  146.7  Favored     9   56.770     7  0.25    10  0.67  molprobity  1.000  
 39   39  p        -143.7  165.9  Favored     5   46.570     6  0.22     8  0.61  molprobity  1.000  
 40   40  mt-10     -57.0  -37.6  Favored     6   40.430     9  0.23    12  0.41  molprobity  1.000  
 41   41  ?         -67.3  -37.7  Favored     3   41.390     4  0.28     5  0.17  molprobity  1.000  
 42   42  p         -80.6  -30.4  Favored     5   46.160     6  0.28     8  0.30  molprobity  1.000  
 43   43  pt        -96.8   -6.3  Favored    11   45.850     8  0.21    11  0.66  molprobity  1.000  
 44   44  t80       -55.1  -50.0  Favored     9   43.660    13  0.32    19  0.31  molprobity  1.000  
 45   45  Cg_exo    -61.8  -29.6  Favored     7   49.290     8  0.22    11  0.25  molprobity  1.000  
 46   46  tp        -71.0  -37.1  Favored    11   43.280     8  0.20    11  0.28  molprobity  1.000  
 47   47  mt        -67.9  -37.2  Favored    11   43.260     8  0.19    11  0.66  molprobity  1.000  
 48   48  mt        -65.3  -35.2  Favored    11   45.640     8  0.22    11  0.57  molprobity  1.000  
 49   49  ttp85     -78.9  -40.9  Favored    13   71.190    11  0.24    14  0.35  molprobity  1.000  
 50   50  mtp       -61.6  -29.9  Favored     9   46.370     8  0.26    10  0.29  molprobity  1.000  
 51   51  mt-30     -73.0  -43.4  Favored     8   47.100     9  0.23    12  0.37  molprobity  1.000  
 52   52  ttpp      -66.7  -25.6  Favored    13   79.400     9  0.26    11  0.26  molprobity  1.000  
 53   53  mt-10     -94.0    4.5  Favored     6   59.710     9  0.27    12  0.33  molprobity  1.000  
 54   54  mmtt       66.2   31.5  Favored    13   61.190     9  0.23    11  0.28  molprobity  1.000  
 55   55  mt        -86.4  -33.6  Favored    11   44.840     8  0.20    11  0.40  molprobity  1.000  
 56   56  pt       -135.9  165.8  Favored    11   41.130     8  0.23    11  0.48  molprobity  1.000  
 57   57  tt0      -149.0  130.9  Favored     6   45.700     9  0.27    12  0.34  molprobity  1.000  
 58   58  ?         -96.4  138.8  Favored     3   45.340     4  0.33     5  0.36  molprobity  1.000  
 59   59  p        -135.1  140.9  Favored     7   52.930     7  0.25    10  0.57  molprobity  1.000  
 60   60  mm?       -76.3  102.4  Favored    11   62.420     8  0.22    11  0.42  molprobity  1.000  
 61   61  mtpt     -112.3  158.1  Favored    13   69.160     9  0.23    11  0.29  molprobity  1.000  
 62   62  ?         -80.8  140.9  Favored     5   92.750     5  0.30     7  0.50  molprobity  1.000  
 63   63  t         -82.0  161.4  Favored     5  104.740     6  0.34     8  0.47  molprobity  1.000  
 64   64  p         -53.0  -22.4  Favored     5  120.890     6  0.18     8  0.23  molprobity  1.000  
 65   65  mp       -101.3   -2.0  Favored    11  108.700     8  0.20    11  0.42  molprobity  1.000  
 66   66  ?         112.7  -55.0  Allowed     3  107.860     4  0.28     6  0.63  molprobity  1.000  
 67   67  Cg_endo   -59.0  137.5  Favored     7   90.890     8  0.19    11  0.21  molprobity  1.000  
 68   68  mttt      -82.6  128.0  Favored    13   98.530     9  0.24    11  0.45  molprobity  1.000  
 69   69  mtt-85   -124.2  163.9  Favored    13   50.150    11  0.21    14  0.39  molprobity  1.000  
 70   70  tttt      -94.0   93.6  Favored    13   49.040     9  0.23    11  0.34  molprobity  1.000  
 71   71  m-85      -86.0  139.9  Favored     9   45.360    13  0.21    18  0.29  molprobity  1.000  
 72   72  m-85     -101.6  136.8  Favored     9   43.430    13  0.26    18  0.33  molprobity  1.000  
 73   73  p80      -128.2  160.9  Favored     7   39.760    11  0.16    15  0.32  molprobity  1.000  
 74   74  tt        -88.4  143.4  Favored    11   38.470     8  0.19    11  0.35  molprobity  1.000  
 75   75  p         -90.7  170.9  Favored     7   40.190     7  0.27    10  0.64  molprobity  1.000  
 76   76  t70       -59.9  -45.0  Favored     4   40.710     8  0.20    11  0.33  molprobity  1.000  
 77   77  tttt      -57.4  -40.9  Favored    13   42.620     9  0.22    11  0.23  molprobity  1.000  
 78   78  ?         -65.8  -37.4  Favored     3   44.170     4  0.26     5  0.25  molprobity  1.000  
 79   79  mt        -67.6  -42.3  Favored    11   40.640     8  0.18    11  0.28  molprobity  1.000  
 80   80  mt-10     -54.9  -47.0  Favored     6   57.280     9  0.20    12  0.52  molprobity  1.000  
 81   81  tt0       -70.3  -32.0  Favored     8   59.920     9  0.25    12  0.30  molprobity  1.000  
 82   82  tp        -62.4  -39.6  Favored    11   40.190     8  0.21    11  0.21  molprobity  1.000  
 83   83  mm-40     -66.9  -40.2  Favored     6   59.720     9  0.17    12  0.27  molprobity  1.000  
 84   84  mt-10     -58.4  -43.8  Favored     6   60.870     9  0.16    12  0.27  molprobity  1.000  
 85   85  t80       -63.9  -44.0  Favored     9   44.450    12  0.35    16  0.21  molprobity  1.000  
 86   86  mttt      -61.0  -38.0  Favored    13   56.630     9  0.29    11  0.30  molprobity  1.000  
 87   87  mt-30     -71.3  -51.1  Favored     8   65.620     9  0.24    12  0.26  molprobity  1.000  
 88   88  m         -56.7  -45.7  Favored     5   49.240     6  0.20     8  0.23  molprobity  1.000  
 89   89  t-105     -62.5  -43.3  Favored    10   46.150    16  0.23    23  0.56  molprobity  1.000  
 90   90  ?         -67.6  -29.6  Favored     3   50.480     4  0.27     5  0.72  molprobity  1.000  
 91   91  ttm       -69.7  -57.9  Favored     9   63.940     8  0.23    10  0.57  molprobity  1.000  
 92   92  p         -62.6  -41.6  Favored     9   61.670     7  0.17    10  0.42  molprobity  1.000  
 93   93  t         -56.8  -51.0  Favored     5   50.210     6  0.20     8  0.32  molprobity  1.000  
 94   94  m         -60.6  -45.9  Favored     7   56.080     7  0.24    10  0.49  molprobity  1.000  
 95   95  m         -62.0  -51.6  Favored     7   51.410     7  0.26    10  0.46  molprobity  1.000  
 96   96  t         -68.8  -43.5  Favored     9   51.120     7  0.18    10  0.41  molprobity  1.000  
 97   97  m-20      -65.2  -37.4  Favored     6   57.620     8  0.21    11  0.35  molprobity  1.000  
 98   98  m-20      -66.8  -39.7  Favored     6   60.540     8  0.21    11  0.32  molprobity  1.000  
 99   99  tp        -64.4  -48.5  Favored    11   50.960     8  0.19    11  0.32  molprobity  1.000  
100  100  mt        -72.4   14.8  Allowed    11   63.090     8  0.21    11  0.36  molprobity  1.000  
101  101  mt-30    -135.2   38.7  Favored     8   94.980     9  0.25    12  0.31  molprobity  1.000  
102  102  ?         -87.8  -52.6  Favored     3  120.140     4  0.20     5  0.34  molprobity  1.000  
103  103  mm-40         ?      ?  ?           6  133.510     8  0.18     9  0.37  molprobity  1.000  
104  104  ?             ?      ?  ?           ?   48.180     4  0.18     6  0.05  mogul       1.000  
105  105  ?             ?      ?  ?           8   83.880     5  0.36     5  0.23  mogul       1.000  
106  106  ?             ?      ?  ?           8   90.240     5  0.37     5  0.21  mogul       1.000  
107  107  ?             ?      ?  ?           8   61.000     5  0.37     5  0.47  mogul       1.000  
108  108  ?             ?      ?  ?           8   89.820     5  0.37     5  0.23  mogul       1.000  
109  109  ?             ?      ?  ?           ?   26.060     ?     ?     ?     ?  ?           1.000  
110  110  ?             ?      ?  ?           ?   50.600     ?     ?     ?     ?  ?           1.000  
111  111  ?             ?      ?  ?           ?   39.600     ?     ?     ?     ?  ?           1.000  
112  112  ?             ?      ?  ?           ?   51.590     ?     ?     ?     ?  ?           1.000  
113  113  ?             ?      ?  ?           ?   39.080     ?     ?     ?     ?  ?           1.000  
114  114  ?             ?      ?  ?           ?   54.260     ?     ?     ?     ?  ?           1.000  
115  115  ?             ?      ?  ?           ?   49.130     ?     ?     ?     ?  ?           1.000  
116  116  ?             ?      ?  ?           ?   52.000     ?     ?     ?     ?  ?           1.000  
117  117  ?             ?      ?  ?           ?   46.410     ?     ?     ?     ?  ?           1.000  
118  118  ?             ?      ?  ?           ?   46.390     ?     ?     ?     ?  ?           1.000  
119  119  ?             ?      ?  ?           ?   41.060     ?     ?     ?     ?  ?           1.000  
120  120  ?             ?      ?  ?           ?   62.050     ?     ?     ?     ?  ?           1.000  
121  121  ?             ?      ?  ?           ?   44.960     ?     ?     ?     ?  ?           1.000  
122  122  ?             ?      ?  ?           ?   53.100     ?     ?     ?     ?  ?           1.000  
123  123  ?             ?      ?  ?           ?   41.130     ?     ?     ?     ?  ?           1.000  
124  124  ?             ?      ?  ?           ?   59.930     ?     ?     ?     ?  ?           1.000  
125  125  ?             ?      ?  ?           ?   51.150     ?     ?     ?     ?  ?           1.000  
#
loop_
_pdbx_vrpt_instance_clashes.ordinal
_pdbx_vrpt_instance_clashes.instance_id
_pdbx_vrpt_instance_clashes.label_atom_id
_pdbx_vrpt_instance_clashes.cid
_pdbx_vrpt_instance_clashes.clashmag
_pdbx_vrpt_instance_clashes.dist
 1    2  OE1   1  0.72  2.21  
 2    2  N     1  0.72  2.21  
 3   20  OE2   2  0.55  2.18  
 4   44  HB3   3  0.46  1.98  
 5   44  N     4  0.41  2.84  
 6   45  HD3   3  0.46  1.98  
 7   45  CD    4  0.41  2.84  
 8   65  C     5  0.43  2.38  
 9   66  N     6  0.40  2.36  
10   67  HD2   5  0.43  2.38  
11   67  HD2   6  0.40  2.36  
12   92  HG13  7  0.40  2.36  
13   93  N     7  0.40  2.36  
14  102  O     8  0.51  2.11  
15  103  HB2   8  0.51  2.11  
16  117  O     2  0.55  2.18  
#
loop_
_pdbx_vrpt_instance_mogul_torsion_outliers.ordinal
_pdbx_vrpt_instance_mogul_torsion_outliers.instance_id
_pdbx_vrpt_instance_mogul_torsion_outliers.atom_1
_pdbx_vrpt_instance_mogul_torsion_outliers.atom_2
_pdbx_vrpt_instance_mogul_torsion_outliers.atom_3
_pdbx_vrpt_instance_mogul_torsion_outliers.atom_4
_pdbx_vrpt_instance_mogul_torsion_outliers.obsval
_pdbx_vrpt_instance_mogul_torsion_outliers.mean
_pdbx_vrpt_instance_mogul_torsion_outliers.numobs
_pdbx_vrpt_instance_mogul_torsion_outliers.stdev
_pdbx_vrpt_instance_mogul_torsion_outliers.mindiff
_pdbx_vrpt_instance_mogul_torsion_outliers.local_density
 1  105  O1  C1  C2  O2   -28.25  54.70  230  43.00   3.80  1.74  
 2  105  O1  C1  C2  C3  -149.23  54.24  133  33.32  10.81  0.00  
 3  106  O1  C1  C2  O2   122.35  57.45  230  12.20   5.12  0.87  
 4  106  O1  C1  C2  C3  -115.58  57.02  133   6.25  18.62  0.00  
 5  106  C1  C2  C3  O3   119.18  56.72  133   6.79  22.21  0.00  
 6  106  O2  C2  C3  O3  -118.85  55.29  230  11.27   8.62  0.43  
 7  107  O1  C1  C2  O2   -98.80  42.91  230  17.17   3.27  0.87  
 8  107  O1  C1  C2  C3   141.00  54.92  133  25.30  19.05  0.00  
 9  108  O1  C1  C2  O2    92.17  38.87  230  21.35   1.15  1.74  
10  108  O1  C1  C2  C3  -146.60  54.45  133  30.75  13.44  0.00  
11  108  C1  C2  C3  O3   154.98  53.76  133  38.97   5.06  4.51  
#
loop_
_pdbx_vrpt_model_instance_density.ordinal
_pdbx_vrpt_model_instance_density.instance_id
_pdbx_vrpt_model_instance_density.natoms_eds
_pdbx_vrpt_model_instance_density.RSRCC
_pdbx_vrpt_model_instance_density.RSR
_pdbx_vrpt_model_instance_density.RSRZ
  1    1   6  0.756  0.372   3.439  
  2    2   9  0.625  0.377   2.735  
  3    3   8  0.666  0.305   2.474  
  4    4   8  0.884  0.375   3.378  
  5    5   9  0.907  0.196  -0.031  
  6    6   4  0.828  0.152   0.099  
  7    7   7  0.950  0.155  -0.082  
  8    8   8  0.968  0.156  -0.194  
  9    9   9  0.977  0.132  -0.704  
 10   10   4  0.984  0.154   0.128  
 11   11   6  0.980  0.126  -0.125  
 12   12   8  0.964  0.158  -0.132  
 13   13   8  0.971  0.169   0.018  
 14   14  12  0.982  0.148  -0.084  
 15   15   8  0.973  0.145  -0.349  
 16   16   8  0.966  0.203   0.620  
 17   17   6  0.983  0.155   0.070  
 18   18   9  0.958  0.165  -0.150  
 19   19   9  0.929  0.201   0.153  
 20   20   9  0.918  0.170  -0.232  
 21   21   7  0.969  0.167   0.119  
 22   22  12  0.970  0.161   0.144  
 23   23   4  0.981  0.186   0.599  
 24   24  12  0.960  0.186   0.583  
 25   25   9  0.981  0.180  -0.108  
 26   26   8  0.944  0.223   0.899  
 27   27   6  0.891  0.231   1.250  
 28   28   7  0.978  0.120  -0.519  
 29   29   9  0.954  0.155  -0.539  
 30   30   8  0.945  0.186   0.295  
 31   31   8  0.953  0.106  -0.793  
 32   32   9  0.924  0.272   0.911  
 33   33  10  0.962  0.129  -0.408  
 34   34   4  0.969  0.111  -0.504  
 35   35  11  0.951  0.141  -0.288  
 36   36   7  0.939  0.157   0.081  
 37   37  11  0.922  0.204   0.767  
 38   38   7  0.926  0.170   0.169  
 39   39   6  0.969  0.158   0.116  
 40   40   9  0.964  0.191   0.029  
 41   41   4  0.975  0.149   0.054  
 42   42   6  0.975  0.155   0.070  
 43   43   8  0.969  0.161  -0.082  
 44   44  12  0.940  0.136  -0.295  
 45   45   7  0.946  0.172   0.375  
 46   46   8  0.964  0.151  -0.276  
 47   47   8  0.921  0.168   0.002  
 48   48   8  0.952  0.207   0.638  
 49   49  11  0.932  0.178  -0.072  
 50   50   8  0.959  0.129  -0.402  
 51   51   9  0.970  0.140  -0.490  
 52   52   9  0.919  0.250   0.638  
 53   53   9  0.959  0.167  -0.270  
 54   54   9  0.979  0.193  -0.068  
 55   55   8  0.980  0.164  -0.064  
 56   56   8  0.960  0.170   0.069  
 57   57   9  0.979  0.140  -0.605  
 58   58   4  0.987  0.146   0.010  
 59   59   7  0.919  0.140  -0.195  
 60   60   8  0.970  0.132  -0.586  
 61   61   9  0.937  0.152  -0.576  
 62   62   5  0.928  0.347   3.214  
 63   63   6  0.616  0.318   2.601  
 64   64   6  0.920  0.366   3.346  
 65   65   8  0.883  0.405   3.868  
 66   66   4  0.842  0.424   4.099  
 67   67   7  0.809  0.211   0.984  
 68   68   9  0.900  0.227   0.353  
 69   69  11  0.960  0.151  -0.430  
 70   70   9  0.969  0.152  -0.576  
 71   71  12  0.972  0.147  -0.102  
 72   72  12  0.970  0.169   0.285  
 73   73  10  0.971  0.201   0.675  
 74   74   8  0.942  0.205   0.654  
 75   75   7  0.962  0.143  -0.146  
 76   76   8  0.941  0.155  -0.108  
 77   77   9  0.963  0.128  -0.874  
 78   78   4  0.982  0.128  -0.254  
 79   79   8  0.941  0.177   0.148  
 80   80   9  0.961  0.152  -0.456  
 81   81   9  0.939  0.199   0.313  
 82   82   8  0.975  0.135  -0.537  
 83   83   9  0.912  0.153  -0.443  
 84   84   9  0.927  0.191   0.029  
 85   85  11  0.968  0.153  -0.087  
 86   86   9  0.960  0.176  -0.279  
 87   87   9  0.932  0.266   1.224  
 88   88   6  0.964  0.129  -0.334  
 89   89  14  0.963  0.147  -0.026  
 90   90   4  0.979  0.160   0.216  
 91   91   8  0.917  0.174   0.333  
 92   92   7  0.936  0.240   1.342  
 93   93   6  0.955  0.127  -0.365  
 94   94   7  0.985  0.208   0.909  
 95   95   7  0.952  0.132  -0.325  
 96   96   7  0.962  0.120  -0.668  
 97   97   8  0.968  0.185   0.367  
 98   98   8  0.978  0.165   0.073  
 99   99   8  0.946  0.142  -0.423  
100  100   8  0.951  0.164  -0.064  
101  101   9  0.750  0.402   3.075  
102  102   4  0.784  0.388   3.569  
103  103   9  0.721  0.520   4.116  
104  104   5  0.987  0.159       ?  
105  105   6  0.695  0.308       ?  
106  106   6  0.830  0.163       ?  
107  107   6  0.838  0.296       ?  
108  108   6  0.726  0.276       ?  
109  109   1  0.982  0.166       ?  
110  110   1  0.889  0.291       ?  
111  111   1  0.953  0.342       ?  
112  112   1  0.879  0.223       ?  
113  113   1  0.847  0.284       ?  
114  114   1  0.772  0.110       ?  
115  115   1  0.917  0.470       ?  
116  116   1  0.862  0.415       ?  
117  117   1  0.833  0.254       ?  
118  118   1  0.954  0.171       ?  
119  119   1  0.951  0.297       ?  
120  120   1  0.799  0.511       ?  
121  121   1  0.978  0.080       ?  
122  122   1  0.899  0.183       ?  
123  123   1  0.910  0.242       ?  
124  124   1  0.870  0.096       ?  
125  125   1  0.520  0.613       ?  
#
loop_
_pdbx_vrpt_software.ordinal
_pdbx_vrpt_software.name
_pdbx_vrpt_software.version
_pdbx_vrpt_software.success_y_or_n
1  molprobity   4.02b-467                                                             Y  
2  mogul        "1.8.5 (274361), CSD as541be (2020)"                                  Y  
3  eds          2.35                                                                  Y  
4  dcc          '"2.27  (2023-04-10)"'                                                Y  
5  xtriage      1.13                                                                  Y  
6  percentiles  "20191225.v01 (using entries in the PDB archive December 25th 2019)"  Y  
##
