data_1B2B

_pdbx_vrpt_database.id    PDB
_pdbx_vrpt_database.code  1B2B
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   x-ray
#
_pdbx_vrpt_summary.entry_id                    1B2B
_pdbx_vrpt_summary.PDB_deposition_date         1998-11-26
_pdbx_vrpt_summary.PDB_revision_number         4
_pdbx_vrpt_summary.PDB_revision_date           2023-12-27
_pdbx_vrpt_summary.report_creation_date        2024-06-12:23:16
_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      "PROTEIN (INSULIN A CHAIN)"  
2  polymer      "PROTEIN (INSULIN B CHAIN)"  
3  non-polymer  "SULFATE ION"  
4  water        water  
#
loop_
_pdbx_vrpt_asym.label_asym_id
_pdbx_vrpt_asym.entity_id
A  1  
B  2  
C  3  
D  4  
E  4  
#
loop_
_pdbx_vrpt_percentile_list.id
_pdbx_vrpt_percentile_list.range
_pdbx_vrpt_percentile_list.exp_method
1  all  x-ray  
2  1.8  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   67.85  141614     ?     ?  
 2  2  1   61.77    6793  1.80  1.80  
 3  1  2  100.00  138981     ?     ?  
 4  2  2  100.00    6697  1.80  1.80  
 5  1  3  100.00  138945     ?     ?  
 6  2  3  100.00    6696  1.80  1.80  
 7  1  4   39.05  127900     ?     ?  
 8  2  4   33.33    5850  1.80  1.80  
 9  1  5   77.02  130704     ?     ?  
10  2  5   70.87    5950  1.80  1.80  
#
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  100.00  
 6  8  4  A  1  1  A  100.00  
 7  3  2  B  1  2  B  100.00  
 8  4  2  B  1  2  B  100.00  
 9  5  3  B  1  2  B  100.00  
10  6  3  B  1  2  B  100.00  
11  7  4  B  1  2  B   17.39  
12  8  4  B  1  2  B   13.88  
#
loop_
_pdbx_vrpt_summary_entity_geometry.ordinal
_pdbx_vrpt_summary_entity_geometry.PDB_model_num
_pdbx_vrpt_summary_entity_geometry.entity_id
_pdbx_vrpt_summary_entity_geometry.label_asym_id
_pdbx_vrpt_summary_entity_geometry.auth_asym_id
_pdbx_vrpt_summary_entity_geometry.angles_RMSZ
_pdbx_vrpt_summary_entity_geometry.bonds_RMSZ
_pdbx_vrpt_summary_entity_geometry.num_bonds_RMSZ
_pdbx_vrpt_summary_entity_geometry.num_angles_RMSZ
1  1  1  A  A  0.61  0.39  164  220  
2  1  2  B  B  0.53  0.40  256  344  
#
_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                     3.77
_pdbx_vrpt_summary_geometry.num_H_reduce                   383
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                 420
_pdbx_vrpt_summary_geometry.bonds_RMSZ                     0.40
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                564
_pdbx_vrpt_summary_geometry.angles_RMSZ                    0.57
#
_pdbx_vrpt_summary_diffraction.exp_method                x-ray
_pdbx_vrpt_summary_diffraction.ordinal                   1
_pdbx_vrpt_summary_diffraction.Babinet_b                 48.852
_pdbx_vrpt_summary_diffraction.bulk_solvent_b            55.121
_pdbx_vrpt_summary_diffraction.Wilson_B_estimate         20.165
_pdbx_vrpt_summary_diffraction.I_over_sigma              2.39(1.70A)
_pdbx_vrpt_summary_diffraction.num_miller_indices        8539
_pdbx_vrpt_summary_diffraction.Babinet_k                 0.161
_pdbx_vrpt_summary_diffraction.bulk_solvent_k            0.318
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean     0.479
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean    0.311
_pdbx_vrpt_summary_diffraction.Fo_Fc_correlation         0.961
_pdbx_vrpt_summary_diffraction.twin_fraction             -l,-k,-h:0.056
_pdbx_vrpt_summary_diffraction.DCC_R                     0.19
_pdbx_vrpt_summary_diffraction.DCC_Rfree                 0.21
_pdbx_vrpt_summary_diffraction.EDS_R                     0.19
_pdbx_vrpt_summary_diffraction.EDS_res_high              1.70
_pdbx_vrpt_summary_diffraction.EDS_res_low               39.35
_pdbx_vrpt_summary_diffraction.Wilson_B_aniso            "[20.165,20.165,20.165,0.000,0.000,0.000]"
_pdbx_vrpt_summary_diffraction.data_anisotropy           0.000
_pdbx_vrpt_summary_diffraction.trans_NCS_details         "The largest off-origin peak in the Patterson function is 6.78% 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         0
_pdbx_vrpt_summary_diffraction.centric_outliers          0
_pdbx_vrpt_summary_diffraction.data_completeness         93.91
_pdbx_vrpt_summary_diffraction.number_reflns_R_free      854
_pdbx_vrpt_summary_diffraction.percent_free_reflections  10.00
_pdbx_vrpt_summary_diffraction.percent_RSRZ_outliers     3.92
_pdbx_vrpt_summary_diffraction.PDB_resolution_high       1.80
_pdbx_vrpt_summary_diffraction.PDB_resolution_low        10.00
_pdbx_vrpt_summary_diffraction.PDB_R                     0.19
_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
  1  1  1  A   1  GLY  A    1  .  ?        ?  
  2  1  1  A   2  ILE  A    2  .  ?        ?  
  3  1  1  A   3  VAL  A    3  .  ?        ?  
  4  1  1  A   4  GLU  A    4  .  ?        ?  
  5  1  1  A   5  GLN  A    5  .  ?        ?  
  6  1  1  A   6  CYS  A    6  .  ?        ?  
  7  1  1  A   7  CYS  A    7  .  ?        ?  
  8  1  1  A   8  THR  A    8  .  ?        1  
  9  1  1  A   9  SER  A    9  .  ?        ?  
 10  1  1  A  10  ILE  A   10  .  ?        ?  
 11  1  1  A  11  CYS  A   11  .  ?        ?  
 12  1  1  A  12  SER  A   12  .  ?        ?  
 13  1  1  A  13  LEU  A   13  .  ?        ?  
 14  1  1  A  14  TYR  A   14  .  ?        ?  
 15  1  1  A  15  GLN  A   15  .  ?        ?  
 16  1  1  A  16  LEU  A   16  .  ?        ?  
 17  1  1  A  17  GLU  A   17  .  ?        ?  
 18  1  1  A  18  ASN  A   18  .  ?        ?  
 19  1  1  A  19  TYR  A   19  .  ?        ?  
 20  1  1  A  20  CYS  A   20  .  ?        ?  
 21  1  1  A  21  ASN  A   21  .  ?        1  
 22  1  2  B   1  PHE  B    1  .  ?        ?  
 23  1  2  B   2  VAL  B    2  .  ?        ?  
 24  1  2  B   3  ASN  B    3  .  ?        ?  
 25  1  2  B   4  GLN  B    4  .  ?        ?  
 26  1  2  B   5  HIS  B    5  .  ?        ?  
 27  1  2  B   6  LEU  B    6  .  ?        ?  
 28  1  2  B   7  CYS  B    7  .  ?        ?  
 29  1  2  B   8  GLY  B    8  .  ?        ?  
 30  1  2  B   9  SER  B    9  .  ?        ?  
 31  1  2  B  10  HIS  B   10  .  ?        ?  
 32  1  2  B  11  LEU  B   11  .  ?        ?  
 33  1  2  B  12  VAL  B   12  .  ?        ?  
 34  1  2  B  13  GLU  B   13  A  ?        ?  
 35  1  2  B  13  GLU  B   13  B  ?        ?  
 36  1  2  B  14  ALA  B   14  .  ?        ?  
 37  1  2  B  15  LEU  B   15  .  ?        ?  
 38  1  2  B  16  TYR  B   16  .  ?        ?  
 39  1  2  B  17  LEU  B   17  .  ?        ?  
 40  1  2  B  18  VAL  B   18  .  ?        ?  
 41  1  2  B  19  CYS  B   19  .  ?        ?  
 42  1  2  B  20  GLY  B   20  .  ?        ?  
 43  1  2  B  21  GLU  B   21  .  ?        ?  
 44  1  2  B  22  ARG  B   22  .  ?        1  
 45  1  2  B  23  GLY  B   23  .  ?        ?  
 46  1  2  B  24  PHE  B   24  .  ?        ?  
 47  1  2  B  25  PHE  B   25  .  ?        ?  
 48  1  2  B  26  TYR  B   26  .  ?        1  
 49  1  2  B  27  THR  B   27  .  ?        ?  
 50  1  2  B  28  PRO  B   28  .  ?        1  
 51  1  2  B  29  LYS  B   29  .  ?        ?  
 52  1  2  B  30  ALA  B   30  .  ?        ?  
 53  1  3  C   .  SO4  B  100  .  ?        ?  
 54  1  4  D   .  HOH  A   22  .  ?        ?  
 55  1  4  D   .  HOH  A   23  .  ?        ?  
 56  1  4  D   .  HOH  A   24  .  ?        ?  
 57  1  4  D   .  HOH  A   25  .  ?        ?  
 58  1  4  D   .  HOH  A   26  .  ?        ?  
 59  1  4  D   .  HOH  A   27  .  ?        ?  
 60  1  4  D   .  HOH  A   28  .  ?        ?  
 61  1  4  D   .  HOH  A   29  .  ?        ?  
 62  1  4  D   .  HOH  A   30  .  ?        ?  
 63  1  4  D   .  HOH  A   31  .  ?        ?  
 64  1  4  D   .  HOH  A   32  .  ?        1  
 65  1  4  D   .  HOH  A   33  .  ?        ?  
 66  1  4  D   .  HOH  A   34  .  ?        ?  
 67  1  4  D   .  HOH  A   35  .  ?        ?  
 68  1  4  D   .  HOH  A   36  .  ?        ?  
 69  1  4  D   .  HOH  A   37  .  ?        ?  
 70  1  4  D   .  HOH  A   38  .  ?        ?  
 71  1  4  D   .  HOH  A   39  .  ?        ?  
 72  1  4  D   .  HOH  A   40  .  ?        ?  
 73  1  4  D   .  HOH  A   41  .  ?        ?  
 74  1  4  D   .  HOH  A   42  .  ?        ?  
 75  1  4  D   .  HOH  A   43  .  ?        ?  
 76  1  4  D   .  HOH  A   44  .  ?        ?  
 77  1  4  D   .  HOH  A   45  .  ?        ?  
 78  1  4  D   .  HOH  A   46  .  ?        ?  
 79  1  4  D   .  HOH  A   47  .  ?        ?  
 80  1  4  D   .  HOH  A   48  .  ?        ?  
 81  1  4  E   .  HOH  B  101  .  ?        ?  
 82  1  4  E   .  HOH  B  102  .  ?        ?  
 83  1  4  E   .  HOH  B  103  .  ?        ?  
 84  1  4  E   .  HOH  B  104  .  ?        ?  
 85  1  4  E   .  HOH  B  105  .  ?        ?  
 86  1  4  E   .  HOH  B  106  .  ?        ?  
 87  1  4  E   .  HOH  B  107  .  ?        ?  
 88  1  4  E   .  HOH  B  108  .  ?        ?  
 89  1  4  E   .  HOH  B  109  .  ?        ?  
 90  1  4  E   .  HOH  B  110  .  ?        ?  
 91  1  4  E   .  HOH  B  111  .  ?        ?  
 92  1  4  E   .  HOH  B  112  .  ?        ?  
 93  1  4  E   .  HOH  B  113  .  ?        ?  
 94  1  4  E   .  HOH  B  114  .  ?        ?  
 95  1  4  E   .  HOH  B  115  .  ?        ?  
 96  1  4  E   .  HOH  B  116  .  ?        ?  
 97  1  4  E   .  HOH  B  117  .  ?        ?  
 98  1  4  E   .  HOH  B  118  .  ?        ?  
 99  1  4  E   .  HOH  B  119  .  ?        ?  
100  1  4  E   .  HOH  B  120  .  ?        ?  
101  1  4  E   .  HOH  B  121  .  ?        ?  
102  1  4  E   .  HOH  B  122  .  ?        ?  
103  1  4  E   .  HOH  B  123  .  ?        ?  
104  1  4  E   .  HOH  B  124  .  ?        ?  
105  1  4  E   .  HOH  B  125  .  ?        ?  
106  1  4  E   .  HOH  B  126  .  ?        ?  
107  1  4  E   .  HOH  B  127  .  ?        ?  
108  1  4  E   .  HOH  B  128  .  ?        ?  
109  1  4  E   .  HOH  B  129  .  ?        ?  
110  1  4  E   .  HOH  B  130  .  ?        ?  
111  1  4  E   .  HOH  B  131  .  ?        ?  
112  1  4  E   .  HOH  B  132  .  ?        ?  
113  1  4  E   .  HOH  B  133  .  ?        ?  
114  1  4  E   .  HOH  B  134  .  ?        ?  
115  1  4  E   .  HOH  B  135  .  ?        ?  
116  1  4  E   .  HOH  B  136  .  ?        ?  
117  1  4  E   .  HOH  B  137  .  ?        ?  
118  1  4  E   .  HOH  B  138  .  ?        ?  
119  1  4  E   .  HOH  B  139  .  ?        ?  
#
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.flippable_sidechain
_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  ?            ?       ?  ?           ?     5  19.910     4  1.29     5  0.30  molprobity  1.000  
  2    2  tt       -62.0   -35.2  Favored     ?    11  18.470     8  0.17    11  0.49  molprobity  1.000  
  3    3  t        -66.6   -39.5  Favored     ?     9  19.440     7  0.18    10  0.55  molprobity  1.000  
  4    4  mp0      -66.8   -40.2  Favored     ?     6  24.970     9  0.49    12  0.36  molprobity  1.000  
  5    5  mm-40    -82.7   -27.1  Favored     ?     8  20.770     9  0.38    12  0.72  molprobity  1.000  
  6    6  m       -117.1   -23.4  Favored     ?     4  14.760     6  0.26     8  1.21  molprobity  1.000  
  7    7  t       -100.3   -56.5  Favored     ?     4  16.720     6  0.17     8  0.30  molprobity  1.000  
  8    8  p        -73.0   -24.8  Favored     ?     7  22.260     7  0.26    10  0.69  molprobity  1.000  
  9    9  p       -128.5   170.6  Favored     ?     5  20.520     6  0.53     8  0.92  molprobity  1.000  
 10   10  mt       -69.5   130.5  Favored     ?    11  17.750     8  0.20    11  0.68  molprobity  1.000  
 11   11  t        -76.0   170.7  Favored     ?     4  16.340     6  0.27     8  0.82  molprobity  1.000  
 12   12  p       -152.8   157.7  Favored     ?     5  13.980     6  0.43     8  0.65  molprobity  1.000  
 13   13  tp       -64.8   -36.5  Favored     ?    11  12.100     8  0.28    11  0.36  molprobity  1.000  
 14   14  t80      -56.4   -49.1  Favored     ?     9  17.810    13  0.49    18  0.37  molprobity  1.000  
 15   15  mm100    -67.8   -44.7  Favored     ?     8  19.680     9  0.27    12  0.40  molprobity  1.000  
 16   16  mt       -55.6   -43.4  Favored     ?    11  15.000     8  0.13    11  0.72  molprobity  1.000  
 17   17  mt-10    -65.4   -15.8  Favored     ?     6  14.660     9  0.34    12  0.43  molprobity  1.000  
 18   18  m-20     -69.8   -15.9  Favored     ?     6  16.950     8  0.25    11  0.46  molprobity  1.000  
 19   19  m-85    -104.4     2.4  Favored     ?     9  18.840    13  0.24    18  0.63  molprobity  1.000  
 20   20  m        -81.1   155.9  Favored     ?     4  18.120     6  0.23     8  0.98  molprobity  1.000  
 21   21  m120         ?       ?  ?           1     6  27.550     8  0.56     8  0.29  molprobity  1.000  
 22   22  t80          ?       ?  ?           ?    11  28.660    12  0.70    16  0.39  molprobity  1.000  
 23   23  t        -94.3   -34.7  Favored     ?     9  23.310     7  0.33    10  0.78  molprobity  1.000  
 24   24  m-80     -91.5    68.4  Favored     ?     6  19.400     8  0.25    11  0.86  molprobity  1.000  
 25   25  pt20    -161.1  -177.6  Favored     ?     8  22.520     9  0.23    12  0.46  molprobity  1.000  
 26   26  m-70     -81.2   118.6  Favored     ?     7  17.760    11  0.17    15  0.61  molprobity  1.000  
 27   27  mt      -116.5   113.9  Favored     ?    11  13.530     8  0.20    11  0.42  molprobity  1.000  
 28   28  m       -126.9   152.1  Favored     ?     4  14.540     6  0.15     8  0.56  molprobity  1.000  
 29   29  ?         55.0  -130.0  Favored     ?     3  12.230     4  0.22     5  0.52  molprobity  1.000  
 30   30  p        -60.8   -27.8  Favored     ?     5  11.000     6  0.42     8  0.29  molprobity  1.000  
 31   31  m170     -67.9   -37.5  Favored     1     7  13.560    11  0.19    15  0.23  molprobity  1.000  
 32   32  tp       -73.0   -43.0  Favored     ?    11  11.610     8  0.21    11  0.81  molprobity  1.000  
 33   33  t        -59.6   -39.8  Favored     ?     9  12.100     7  0.97    10  0.62  molprobity  1.000  
 34   34  mt-10    -68.0   -37.3  Favored     ?     4  13.330     9  0.31    12  0.38  molprobity  1.000  
 35   35  mt-10    -68.0   -37.3  Favored     ?     4  13.330     9  0.31    12  0.38  molprobity  1.000  
 36   36  ?        -64.5   -44.5  Favored     ?     5  10.490     5  0.11     7  0.27  molprobity  1.000  
 37   37  mt       -61.9   -40.2  Favored     ?    11  12.350     8  0.19    11  0.47  molprobity  1.000  
 38   38  t80      -60.2   -47.4  Favored     ?     9  11.660    13  0.39    18  0.36  molprobity  1.000  
 39   39  mt       -69.5   -41.1  Favored     ?    11  13.910     8  0.23    11  0.40  molprobity  1.000  
 40   40  t        -72.9   -49.8  Favored     ?     9  13.930     7  0.29    10  0.47  molprobity  1.000  
 41   41  m        -73.2   -26.8  Favored     ?     4  15.900     6  0.11     8  0.71  molprobity  1.000  
 42   42  ?         56.8  -133.0  Favored     ?     3  22.040     4  0.23     5  0.62  molprobity  1.000  
 43   43  mm-40    -70.7    -9.1  Favored     ?     6  33.770     9  0.48    12  0.49  molprobity  1.000  
 44   44  mtm180   -74.6   -29.2  Favored     ?    13  27.810    11  0.32    14  0.66  molprobity  1.000  
 45   45  ?         80.5  -174.6  Favored     ?     3  16.960     4  0.39     5  0.72  molprobity  1.000  
 46   46  p90     -164.3   176.2  Favored     ?     9  14.220    12  0.51    16  0.40  molprobity  1.000  
 47   47  p90     -129.1   138.0  Favored     ?     9  21.610    12  0.60    16  0.55  molprobity  1.000  
 48   48  t80     -119.8   112.4  Favored     ?     9  22.110    13  0.42    18  0.36  molprobity  1.000  
 49   49  m       -122.0    92.3  Favored     ?     7  30.110     7  0.23    11  0.84  molprobity  1.000  
 50   50  Cg_exo   -55.8   -47.7  Favored     ?     7  37.050     8  0.36    11  0.60  molprobity  1.000  
 51   51  mtpp    -106.8   101.3  Favored     ?    13  52.720     9  0.37    11  0.43  molprobity  1.000  
 52   52  ?            ?       ?  ?           ?     5  55.730     5  0.81     4  0.43  molprobity  1.000  
 53   53  ?            ?       ?  ?           ?     ?  35.990     4  0.26     6  0.06  mogul       0.670  
 54   54  ?            ?       ?  ?           ?     ?  26.030     ?     ?     ?     ?  ?           1.000  
 55   55  ?            ?       ?  ?           ?     ?  27.430     ?     ?     ?     ?  ?           1.000  
 56   56  ?            ?       ?  ?           ?     ?  42.740     ?     ?     ?     ?  ?           1.000  
 57   57  ?            ?       ?  ?           ?     ?  56.060     ?     ?     ?     ?  ?           1.000  
 58   58  ?            ?       ?  ?           ?     ?  55.650     ?     ?     ?     ?  ?           1.000  
 59   59  ?            ?       ?  ?           ?     ?  53.100     ?     ?     ?     ?  ?           1.000  
 60   60  ?            ?       ?  ?           ?     ?  43.930     ?     ?     ?     ?  ?           1.000  
 61   61  ?            ?       ?  ?           ?     ?  42.850     ?     ?     ?     ?  ?           1.000  
 62   62  ?            ?       ?  ?           ?     ?  73.240     ?     ?     ?     ?  ?           1.000  
 63   63  ?            ?       ?  ?           ?     ?  59.560     ?     ?     ?     ?  ?           1.000  
 64   64  ?            ?       ?  ?           ?     ?  75.730     ?     ?     ?     ?  ?           1.000  
 65   65  ?            ?       ?  ?           ?     ?  72.710     ?     ?     ?     ?  ?           1.000  
 66   66  ?            ?       ?  ?           ?     ?  61.000     ?     ?     ?     ?  ?           1.000  
 67   67  ?            ?       ?  ?           ?     ?  64.020     ?     ?     ?     ?  ?           1.000  
 68   68  ?            ?       ?  ?           ?     ?  65.810     ?     ?     ?     ?  ?           1.000  
 69   69  ?            ?       ?  ?           ?     ?  61.550     ?     ?     ?     ?  ?           1.000  
 70   70  ?            ?       ?  ?           ?     ?  80.470     ?     ?     ?     ?  ?           1.000  
 71   71  ?            ?       ?  ?           ?     ?  70.070     ?     ?     ?     ?  ?           1.000  
 72   72  ?            ?       ?  ?           ?     ?  48.560     ?     ?     ?     ?  ?           1.000  
 73   73  ?            ?       ?  ?           ?     ?  59.830     ?     ?     ?     ?  ?           1.000  
 74   74  ?            ?       ?  ?           ?     ?  59.910     ?     ?     ?     ?  ?           1.000  
 75   75  ?            ?       ?  ?           ?     ?  77.530     ?     ?     ?     ?  ?           1.000  
 76   76  ?            ?       ?  ?           ?     ?  61.800     ?     ?     ?     ?  ?           1.000  
 77   77  ?            ?       ?  ?           ?     ?  68.960     ?     ?     ?     ?  ?           1.000  
 78   78  ?            ?       ?  ?           ?     ?  80.310     ?     ?     ?     ?  ?           1.000  
 79   79  ?            ?       ?  ?           ?     ?  54.820     ?     ?     ?     ?  ?           1.000  
 80   80  ?            ?       ?  ?           ?     ?  80.560     ?     ?     ?     ?  ?           1.000  
 81   81  ?            ?       ?  ?           ?     ?  19.890     ?     ?     ?     ?  ?           1.000  
 82   82  ?            ?       ?  ?           ?     ?  23.400     ?     ?     ?     ?  ?           1.000  
 83   83  ?            ?       ?  ?           ?     ?  20.260     ?     ?     ?     ?  ?           1.000  
 84   84  ?            ?       ?  ?           ?     ?  22.760     ?     ?     ?     ?  ?           1.000  
 85   85  ?            ?       ?  ?           ?     ?  19.830     ?     ?     ?     ?  ?           1.000  
 86   86  ?            ?       ?  ?           ?     ?  28.990     ?     ?     ?     ?  ?           1.000  
 87   87  ?            ?       ?  ?           ?     ?  30.600     ?     ?     ?     ?  ?           1.000  
 88   88  ?            ?       ?  ?           ?     ?  51.020     ?     ?     ?     ?  ?           1.000  
 89   89  ?            ?       ?  ?           ?     ?  30.130     ?     ?     ?     ?  ?           1.000  
 90   90  ?            ?       ?  ?           ?     ?  41.780     ?     ?     ?     ?  ?           1.000  
 91   91  ?            ?       ?  ?           ?     ?  50.930     ?     ?     ?     ?  ?           1.000  
 92   92  ?            ?       ?  ?           ?     ?  39.130     ?     ?     ?     ?  ?           1.000  
 93   93  ?            ?       ?  ?           ?     ?  41.490     ?     ?     ?     ?  ?           1.000  
 94   94  ?            ?       ?  ?           ?     ?  52.610     ?     ?     ?     ?  ?           1.000  
 95   95  ?            ?       ?  ?           ?     ?  66.190     ?     ?     ?     ?  ?           1.000  
 96   96  ?            ?       ?  ?           ?     ?  99.990     ?     ?     ?     ?  ?           1.000  
 97   97  ?            ?       ?  ?           ?     ?  71.900     ?     ?     ?     ?  ?           1.000  
 98   98  ?            ?       ?  ?           ?     ?  44.440     ?     ?     ?     ?  ?           1.000  
 99   99  ?            ?       ?  ?           ?     ?  66.380     ?     ?     ?     ?  ?           1.000  
100  100  ?            ?       ?  ?           ?     ?  68.160     ?     ?     ?     ?  ?           1.000  
101  101  ?            ?       ?  ?           ?     ?  46.040     ?     ?     ?     ?  ?           1.000  
102  102  ?            ?       ?  ?           ?     ?  54.930     ?     ?     ?     ?  ?           1.000  
103  103  ?            ?       ?  ?           ?     ?  67.730     ?     ?     ?     ?  ?           1.000  
104  104  ?            ?       ?  ?           ?     ?  54.070     ?     ?     ?     ?  ?           1.000  
105  105  ?            ?       ?  ?           ?     ?  66.730     ?     ?     ?     ?  ?           1.000  
106  106  ?            ?       ?  ?           ?     ?  66.550     ?     ?     ?     ?  ?           1.000  
107  107  ?            ?       ?  ?           ?     ?  61.750     ?     ?     ?     ?  ?           1.000  
108  108  ?            ?       ?  ?           ?     ?  86.720     ?     ?     ?     ?  ?           1.000  
109  109  ?            ?       ?  ?           ?     ?  81.290     ?     ?     ?     ?  ?           1.000  
110  110  ?            ?       ?  ?           ?     ?  77.270     ?     ?     ?     ?  ?           1.000  
111  111  ?            ?       ?  ?           ?     ?  87.750     ?     ?     ?     ?  ?           1.000  
112  112  ?            ?       ?  ?           ?     ?  61.810     ?     ?     ?     ?  ?           1.000  
113  113  ?            ?       ?  ?           ?     ?  90.420     ?     ?     ?     ?  ?           1.000  
114  114  ?            ?       ?  ?           ?     ?  61.080     ?     ?     ?     ?  ?           1.000  
115  115  ?            ?       ?  ?           ?     ?  69.130     ?     ?     ?     ?  ?           1.000  
116  116  ?            ?       ?  ?           ?     ?  92.180     ?     ?     ?     ?  ?           1.000  
117  117  ?            ?       ?  ?           ?     ?  95.880     ?     ?     ?     ?  ?           1.000  
118  118  ?            ?       ?  ?           ?     ?  19.840     ?     ?     ?     ?  ?           0.330  
119  119  ?            ?       ?  ?           ?     ?  33.010     ?     ?     ?     ?  ?           0.520  
#
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   8  HG21  1  0.55  2.06  
2  21  HB2   2  0.48  2.13  
3  44  O     2  0.48  2.13  
4  48  CE2   3  0.58  2.39  
5  50  HG3   3  0.58  2.39  
6  64  O     1  0.55  2.06  
#
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   4   0.927  0.093  -0.162  
  2    2   8   0.968  0.063  -1.119  
  3    3   7   0.956  0.078  -0.671  
  4    4   9   0.918  0.125  -0.230  
  5    5   9   0.929  0.115  -0.210  
  6    6   6   0.981  0.070  -0.560  
  7    7   6   0.979  0.054  -0.962  
  8    8   7   0.879  0.124   0.362  
  9    9   6   0.921  0.117   0.142  
 10   10   8   0.965  0.072  -0.913  
 11   11   6   0.980  0.056  -0.912  
 12   12   6   0.980  0.068  -0.737  
 13   13   8   0.965  0.105  -0.161  
 14   14  12   0.945  0.075  -0.640  
 15   15   9   0.914  0.105  -0.365  
 16   16   8   0.964  0.092  -0.452  
 17   17   9   0.973  0.059  -1.162  
 18   18   8   0.956  0.066  -0.806  
 19   19  12   0.951  0.074  -0.663  
 20   20   6   0.986  0.063  -0.736  
 21   21   9   0.904  0.102  -0.210  
 22   22  11   0.857  0.145   0.926  
 23   23   7   0.942  0.115   0.151  
 24   24   8   0.953  0.069  -0.757  
 25   25   9   0.940  0.092  -0.567  
 26   26  10   0.953  0.064  -0.802  
 27   27   8   0.980  0.078  -0.765  
 28   28   6   0.986  0.056  -0.912  
 29   29   4   0.966  0.062  -0.716  
 30   30   6   0.982  0.082  -0.486  
 31   31  10   0.950  0.091  -0.328  
 32   32   8   0.972  0.071  -0.922  
 33   33   7   0.947  0.113   0.107  
 34   34  14   0.953  0.136  -0.075  
 35   35  14   0.953  0.136  -0.075  
 36   36   5   0.982  0.094  -0.163  
 37   37   8   0.967  0.070  -0.944  
 38   38  12   0.977  0.063  -0.915  
 39   39   8   0.960  0.089  -0.519  
 40   40   7   0.973  0.088  -0.449  
 41   41   6   0.986  0.071  -0.535  
 42   42   4   0.927  0.089  -0.234  
 43   43   9   0.768  0.267   1.775  
 44   44  11   0.882  0.114  -0.272  
 45   45   4   0.970  0.061  -0.734  
 46   46  11   0.978  0.066  -0.907  
 47   47  11   0.919  0.121   0.369  
 48   48  12   0.966  0.067  -0.823  
 49   49   7   0.915  0.125   0.382  
 50   50   7   0.917  0.119   0.257  
 51   51   9   0.854  0.320   2.531  
 52   52   6   0.512  0.327   4.582  
 53   53   5   0.905  0.148       ?  
 54   54   1   0.959  0.070       ?  
 55   55   1   0.954  0.122       ?  
 56   56   1   0.923  0.078       ?  
 57   57   1   0.569  0.226       ?  
 58   58   1   0.805  0.160       ?  
 59   59   1   0.815  0.102       ?  
 60   60   1   0.754  0.181       ?  
 61   61   1   0.628  0.172       ?  
 62   62   1   0.187  0.656       ?  
 63   63   1   0.668  0.356       ?  
 64   64   1   0.669  0.478       ?  
 65   65   1  -0.247  0.471       ?  
 66   66   1   0.705  0.163       ?  
 67   67   1   0.352  0.362       ?  
 68   68   1   0.591  0.231       ?  
 69   69   1   0.655  0.174       ?  
 70   70   1   0.588  0.347       ?  
 71   71   1   0.526  0.299       ?  
 72   72   1   0.862  0.187       ?  
 73   73   1   0.517  0.512       ?  
 74   74   1   0.673  0.346       ?  
 75   75   1   0.351  0.340       ?  
 76   76   1   0.804  0.146       ?  
 77   77   1   0.569  0.225       ?  
 78   78   1   0.677  0.390       ?  
 79   79   1   0.766  0.220       ?  
 80   80   1   0.011  0.334       ?  
 81   81   1   0.962  0.069       ?  
 82   82   1   0.915  0.104       ?  
 83   83   1   0.968  0.080       ?  
 84   84   1   0.961  0.125       ?  
 85   85   1   0.977  0.216       ?  
 86   86   1   0.938  0.141       ?  
 87   87   1   0.852  0.125       ?  
 88   88   1   0.453  0.355       ?  
 89   89   1   0.959  0.113       ?  
 90   90   1   0.726  0.217       ?  
 91   91   1   0.837  0.234       ?  
 92   92   1   0.813  0.219       ?  
 93   93   1   0.888  0.340       ?  
 94   94   1   0.551  0.339       ?  
 95   95   1   0.694  0.328       ?  
 96   96   1   0.300  0.939       ?  
 97   97   1   0.784  0.179       ?  
 98   98   1   0.716  0.235       ?  
 99   99   1   0.595  0.484       ?  
100  100   1   0.368  0.617       ?  
101  101   1   0.816  0.130       ?  
102  102   1   0.852  0.526       ?  
103  103   1   0.491  0.493       ?  
104  104   1   0.863  0.264       ?  
105  105   1   0.521  0.471       ?  
106  106   1   0.113  0.255       ?  
107  107   1   0.297  0.482       ?  
108  108   1   0.213  1.318       ?  
109  109   1   0.280  0.211       ?  
110  110   1  -0.217  1.250       ?  
111  111   1  -0.128  0.581       ?  
112  112   1   0.399  0.117       ?  
113  113   1   0.107  0.226       ?  
114  114   1   0.672  0.399       ?  
115  115   1   0.793  0.368       ?  
116  116   1  -0.171  0.241       ?  
117  117   1   0.454  0.468       ?  
118  118   1   0.759  0.458       ?  
119  119   1   0.951  0.187       ?  
#
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          2.36.2                                                                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  
##
