data_4GBI

_pdbx_vrpt_database.id    PDB
_pdbx_vrpt_database.code  4GBI
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   x-ray
#
_pdbx_vrpt_summary.entry_id                    4GBI
_pdbx_vrpt_summary.PDB_deposition_date         2012-07-27
_pdbx_vrpt_summary.PDB_revision_number         4
_pdbx_vrpt_summary.PDB_revision_date           2023-09-13
_pdbx_vrpt_summary.report_creation_date        2023-09-07:15:01
_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      "Insulin A chain"  
2  polymer      "Insulin B chain"  
3  non-polymer  M-CRESOL  
4  non-polymer  "ZINC ION"  
5  non-polymer  "CHLORIDE ION"  
6  water        water  
#
loop_
_pdbx_vrpt_asym.label_asym_id
_pdbx_vrpt_asym.entity_id
A  1  
B  2  
C  1  
D  2  
E  3  
F  4  
G  5  
H  3  
I  4  
J  5  
K  6  
L  6  
#
loop_
_pdbx_vrpt_percentile_list.id
_pdbx_vrpt_percentile_list.range
_pdbx_vrpt_percentile_list.exp_method
1  all    x-ray  
2  2.502  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    5.41  141614     ?     ?  
 2  2  1    8.74    5346  2.50  2.50  
 3  1  2  100.00  138981     ?     ?  
 4  2  2  100.00    5231  2.50  2.50  
 5  1  3    2.45  138945     ?     ?  
 6  2  3    4.59    5233  2.50  2.50  
 7  1  4   64.85  127900     ?     ?  
 8  2  4   67.71    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    7.33  
 4  6  3  A  1  1  A   14.66  
 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    1.05  
10  6  3  B  1  2  B    2.01  
11  7  4  B  1  2  B   16.43  
12  8  4  B  1  2  B   16.98  
13  3  2  C  1  1  C  100.00  
14  4  2  C  1  1  C  100.00  
15  5  3  C  1  1  C    1.05  
16  6  3  C  1  1  C    2.01  
17  7  4  C  1  1  C  100.00  
18  8  4  C  1  1  C  100.00  
19  3  2  D  1  2  D  100.00  
20  4  2  D  1  2  D  100.00  
21  5  3  D  1  2  D    5.31  
22  6  3  D  1  2  D   10.55  
23  7  4  D  1  2  D  100.00  
24  8  4  D  1  2  D  100.00  
#
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  1.01  1.01  163  220  
2  1  2  B  B  0.93  0.91  241  324  
3  1  1  C  C  0.97  1.15  164  220  
4  1  2  D  D  0.92  0.89  249  334  
#
_pdbx_vrpt_summary_geometry.ordinal                        1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers  0.00
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers       15.38
_pdbx_vrpt_summary_geometry.clashscore                     25.82
_pdbx_vrpt_summary_geometry.num_H_reduce                   765
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                 817
_pdbx_vrpt_summary_geometry.bonds_RMSZ                     0.98
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                1098
_pdbx_vrpt_summary_geometry.angles_RMSZ                    0.95
#
_pdbx_vrpt_summary_diffraction.exp_method                x-ray
_pdbx_vrpt_summary_diffraction.ordinal                   1
_pdbx_vrpt_summary_diffraction.bulk_solvent_b            74.779
_pdbx_vrpt_summary_diffraction.Wilson_B_estimate         53.811
_pdbx_vrpt_summary_diffraction.I_over_sigma              2.16(2.50A)
_pdbx_vrpt_summary_diffraction.num_miller_indices        2784
_pdbx_vrpt_summary_diffraction.bulk_solvent_k            0.375
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean     0.482
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean    0.307
_pdbx_vrpt_summary_diffraction.Fo_Fc_correlation         0.951
_pdbx_vrpt_summary_diffraction.twin_fraction             h,-h-k,-l:0.010
_pdbx_vrpt_summary_diffraction.DCC_R                     0.18
_pdbx_vrpt_summary_diffraction.DCC_Rfree                 0.22
_pdbx_vrpt_summary_diffraction.EDS_R                     0.18
_pdbx_vrpt_summary_diffraction.EDS_res_high              2.50
_pdbx_vrpt_summary_diffraction.EDS_res_low               24.97
_pdbx_vrpt_summary_diffraction.Wilson_B_aniso            "[55.564,55.564,51.223,0.000,0.000,0.000]"
_pdbx_vrpt_summary_diffraction.data_anisotropy           0.080
_pdbx_vrpt_summary_diffraction.trans_NCS_details         "The largest off-origin peak in the Patterson function is 7.81% 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         2
_pdbx_vrpt_summary_diffraction.centric_outliers          0
_pdbx_vrpt_summary_diffraction.data_completeness         95.51
_pdbx_vrpt_summary_diffraction.number_reflns_R_free      249
_pdbx_vrpt_summary_diffraction.percent_free_reflections  8.94
_pdbx_vrpt_summary_diffraction.percent_RSRZ_outliers     1.98
_pdbx_vrpt_summary_diffraction.PDB_resolution_high       2.50
_pdbx_vrpt_summary_diffraction.PDB_resolution_low        39.15
_pdbx_vrpt_summary_diffraction.PDB_R                     0.16
_pdbx_vrpt_summary_diffraction.PDB_Rfree                 0.20
#
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_angle_outliers
  1  1  1  A   1  GLY  A    1  .  ?        ?     ?  
  2  1  1  A   2  ILE  A    2  .  ?        1     ?  
  3  1  1  A   3  VAL  A    3  .  ?        1     ?  
  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  .  ?        ?     ?  
  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  .  ?        ?     ?  
 22  1  2  B   1  PHE  B    1  .  ?        ?     ?  
 23  1  2  B   2  VAL  B    2  .  ?        5     ?  
 24  1  2  B   3  ASN  B    3  .  ?        3     ?  
 25  1  2  B   4  GLN  B    4  .  ?        ?     ?  
 26  1  2  B   5  HIS  B    5  .  ?        1     ?  
 27  1  2  B   6  LEU  B    6  .  ?        1     ?  
 28  1  2  B   7  CYS  B    7  .  ?        ?     ?  
 29  1  2  B   8  GLY  B    8  .  ?        1     ?  
 30  1  2  B   9  SER  B    9  .  ?        1     ?  
 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  .  ?        ?     ?  
 35  1  2  B  14  ALA  B   14  .  ?        1     ?  
 36  1  2  B  15  LEU  B   15  .  ?        ?     ?  
 37  1  2  B  16  TYR  B   16  .  ?        ?     ?  
 38  1  2  B  17  LEU  B   17  .  ?        ?     ?  
 39  1  2  B  18  VAL  B   18  .  ?        1     ?  
 40  1  2  B  19  CYS  B   19  .  ?        ?     ?  
 41  1  2  B  20  GLY  B   20  .  ?        ?     ?  
 42  1  2  B  21  GLU  B   21  .  ?        ?     ?  
 43  1  2  B  22  ARG  B   22  .  ?        ?     ?  
 44  1  2  B  23  GLY  B   23  .  ?        ?     ?  
 45  1  2  B  24  PHE  B   24  .  ?        ?     ?  
 46  1  2  B  25  PHE  B   25  .  ?        ?     ?  
 47  1  2  B  26  TYR  B   26  .  ?        1     ?  
 48  1  2  B  27  THR  B   27  .  ?        3     ?  
 49  1  2  B  28  ASP  B   28  .  ?        6     ?  
 50  1  2  B  29  LYS  B   29  .  ?        2     ?  
 51  1  1  C   1  GLY  C    1  .  ?        1     ?  
 52  1  1  C   2  ILE  C    2  .  ?        5     ?  
 53  1  1  C   3  VAL  C    3  .  ?        1     ?  
 54  1  1  C   4  GLU  C    4  .  ?        1     ?  
 55  1  1  C   5  GLN  C    5  .  ?        ?     ?  
 56  1  1  C   6  CYS  C    6  .  ?        ?     ?  
 57  1  1  C   7  CYS  C    7  .  ?        1     ?  
 58  1  1  C   8  THR  C    8  .  ?        ?     ?  
 59  1  1  C   9  SER  C    9  .  ?        ?     ?  
 60  1  1  C  10  ILE  C   10  .  ?        ?     ?  
 61  1  1  C  11  CYS  C   11  .  ?        ?     ?  
 62  1  1  C  12  SER  C   12  .  ?        3     ?  
 63  1  1  C  13  LEU  C   13  .  ?        8     ?  
 64  1  1  C  14  TYR  C   14  .  ?        1     ?  
 65  1  1  C  15  GLN  C   15  .  ?        3     ?  
 66  1  1  C  16  LEU  C   16  .  ?        3     ?  
 67  1  1  C  17  GLU  C   17  .  ?        ?     ?  
 68  1  1  C  18  ASN  C   18  .  ?        ?     ?  
 69  1  1  C  19  TYR  C   19  .  ?        2     ?  
 70  1  1  C  20  CYS  C   20  .  ?        ?     ?  
 71  1  1  C  21  ASN  C   21  .  ?        2     ?  
 72  1  2  D   1  PHE  D    1  .  ?        1     ?  
 73  1  2  D   2  VAL  D    2  .  ?        ?     ?  
 74  1  2  D   3  ASN  D    3  .  ?        ?     ?  
 75  1  2  D   4  GLN  D    4  .  ?        ?     ?  
 76  1  2  D   5  HIS  D    5  .  ?        ?     ?  
 77  1  2  D   6  LEU  D    6  .  ?        ?     ?  
 78  1  2  D   7  CYS  D    7  .  ?        ?     ?  
 79  1  2  D   8  GLY  D    8  .  ?        ?     ?  
 80  1  2  D   9  SER  D    9  .  ?        ?     ?  
 81  1  2  D  10  HIS  D   10  .  ?        ?     ?  
 82  1  2  D  11  LEU  D   11  .  ?        2     ?  
 83  1  2  D  12  VAL  D   12  .  ?        1     ?  
 84  1  2  D  13  GLU  D   13  .  ?        2     ?  
 85  1  2  D  14  ALA  D   14  .  ?        2     ?  
 86  1  2  D  15  LEU  D   15  .  ?        3     ?  
 87  1  2  D  16  TYR  D   16  .  ?        1     ?  
 88  1  2  D  17  LEU  D   17  .  ?        ?     ?  
 89  1  2  D  18  VAL  D   18  .  ?        2     ?  
 90  1  2  D  19  CYS  D   19  .  ?        ?     ?  
 91  1  2  D  20  GLY  D   20  .  ?        ?     ?  
 92  1  2  D  21  GLU  D   21  .  ?        1     ?  
 93  1  2  D  22  ARG  D   22  .  ?        ?     ?  
 94  1  2  D  23  GLY  D   23  .  ?        1     ?  
 95  1  2  D  24  PHE  D   24  .  ?        1     ?  
 96  1  2  D  25  PHE  D   25  .  ?        ?     ?  
 97  1  2  D  26  TYR  D   26  .  ?        ?     ?  
 98  1  2  D  27  THR  D   27  .  ?        ?     ?  
 99  1  2  D  28  ASP  D   28  .  ?        ?     ?  
100  1  2  D  29  LYS  D   29  .  ?        ?     ?  
101  1  2  D  30  THR  D   30  .  ?        ?     ?  
102  1  3  E   .  CRS  A  101  .  ?        ?     2  
103  1  4  F   .  ZN   B  101  .  ?        ?     ?  
104  1  5  G   .  CL   B  102  .  ?        ?     ?  
105  1  3  H   .  CRS  B  103  .  ?        5     ?  
106  1  4  I   .  ZN   D  101  .  ?        ?     ?  
107  1  5  J   .  CL   D  102  .  ?        ?     ?  
108  1  6  K   .  HOH  B  201  .  ?        ?     ?  
109  1  6  L   .  HOH  D  201  .  ?        1     ?  
#
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  60.850     4  0.96     5  0.72  molprobity  1.000  
  2    2  tt        -54.6   -39.1  Favored     ?    11  53.210     8  0.96    11  0.70  molprobity  1.000  
  3    3  t         -77.4   -50.2  Favored     ?     9  53.700     7  0.96    10  1.33  molprobity  1.000  
  4    4  tt0       -51.9   -49.8  Favored     ?     6  85.790     9  0.97    12  0.63  molprobity  1.000  
  5    5  mp0       -70.8   -35.9  Favored     ?     8  72.010     9  0.76    12  0.79  molprobity  1.000  
  6    6  m        -106.4   -24.9  Favored     ?     4  48.020     6  2.01     8  1.55  molprobity  1.000  
  7    7  m         -82.8    -6.5  Favored     ?     4  51.600     6  0.93     8  1.03  molprobity  1.000  
  8    8  p         -97.5   -56.2  Favored     ?     7  51.350     7  0.95    10  0.74  molprobity  1.000  
  9    9  OUTLIER  -109.6   163.8  Favored     ?     5  55.130     6  1.04     8  0.50  molprobity  1.000  
 10   10  mt        -82.8   123.0  Favored     ?    11  48.190     8  0.65    11  1.46  molprobity  1.000  
 11   11  m         -80.9   133.9  Favored     ?     4  40.060     6  0.68     8  1.14  molprobity  1.000  
 12   12  p         -84.6   172.1  Favored     ?     5  43.130     6  1.16     8  1.28  molprobity  1.000  
 13   13  mt        -51.8   -36.4  Favored     ?    11  49.890     8  0.90    11  1.09  molprobity  1.000  
 14   14  m-85      -66.7   -48.2  Favored     ?     9  50.880    13  1.08    18  0.94  molprobity  1.000  
 15   15  mt-30     -63.4   -36.3  Favored     ?     8  46.850     9  0.66    12  0.86  molprobity  1.000  
 16   16  mt        -67.2   -32.5  Favored     ?    11  37.210     8  0.42    11  0.92  molprobity  1.000  
 17   17  tt0       -65.0   -23.8  Favored     ?     6  46.490     9  0.86    12  1.08  molprobity  1.000  
 18   18  t-20      -53.8   -35.9  Favored     ?     6  48.470     8  0.89    11  1.03  molprobity  0.813  
 19   19  m-85      -95.0    27.6  Favored     ?     9  51.280    13  1.55    18  0.86  molprobity  1.000  
 20   20  m         -88.1   169.9  Favored     ?     4  52.320     6  1.06     8  1.39  molprobity  1.000  
 21   21  OUTLIER       ?       ?  ?           ?     6  64.170     7  0.42     8  0.49  molprobity  1.000  
 22   22  OUTLIER       ?       ?  ?           ?    11  60.030    12  0.96    16  0.52  molprobity  1.000  
 23   23  m         -63.2   -44.9  Favored     ?     9  72.410     7  1.08    10  1.93  molprobity  0.857  
 24   24  m-80      -68.0   -11.6  Favored     1     6  76.780     8  1.17    11  0.70  molprobity  1.000  
 25   25  mt-30     -96.3   -30.4  Favored     ?     8  54.910     9  1.05    12  0.44  molprobity  1.000  
 26   26  t60       -69.6   -36.0  Favored     ?     7  40.050    11  0.98    15  0.64  molprobity  0.750  
 27   27  mt        -76.9   -34.1  Favored     ?    11  36.640     8  0.74    11  1.74  molprobity  1.000  
 28   28  t         -60.3   -47.1  Favored     ?     4  43.980     6  0.60     8  0.69  molprobity  1.000  
 29   29  ?         -62.3   -42.0  Favored     ?     3  55.340     4  0.23     5  1.15  molprobity  1.000  
 30   30  OUTLIER   -33.4   -52.8  Allowed     ?     5  54.020     6  0.88     8  1.36  molprobity  1.000  
 31   31  m-70      -73.8   -26.1  Favored     ?     7  39.880    11  1.50    15  0.69  molprobity  1.000  
 32   32  mt        -77.2   -44.5  Favored     ?    11  38.330     8  0.84    11  1.18  molprobity  1.000  
 33   33  m         -61.1   -39.9  Favored     ?     9  31.850     7  0.94    10  0.79  molprobity  1.000  
 34   34  mt-10     -68.5   -40.5  Favored     ?     6  36.800     9  1.07    12  0.60  molprobity  0.853  
 35   35  ?         -76.7   -32.9  Favored     ?     5  39.150     5  0.78     7  0.45  molprobity  1.000  
 36   36  mt        -62.5   -25.2  Favored     ?    11  32.390     8  0.47    11  1.11  molprobity  1.000  
 37   37  t80       -71.9   -43.1  Favored     ?     9  40.120    13  1.03    18  0.74  molprobity  1.000  
 38   38  OUTLIER   -67.2   -46.9  Favored     ?    11  31.010     8  0.78    11  1.39  molprobity  1.000  
 39   39  p         -70.8   -42.0  Favored     ?     9  30.660     7  0.91    10  1.24  molprobity  1.000  
 40   40  m         -79.9    -7.6  Favored     ?     4  40.470     6  0.63     8  0.58  molprobity  1.000  
 41   41  ?          47.9  -113.0  Allowed     ?     3  48.030     4  0.61     5  0.65  molprobity  1.000  
 42   42  mt-10     -97.3   -22.6  Favored     ?     6  58.070     9  1.27    12  0.67  molprobity  1.000  
 43   43  mtm180    -55.9   -37.1  Favored     ?    13  47.320    11  0.61    14  1.05  molprobity  1.000  
 44   44  ?          91.5   171.4  Favored     ?     3  39.960     4  1.28     5  0.46  molprobity  1.000  
 45   45  p90      -147.7   167.9  Favored     ?     9  45.160    12  0.92    16  0.75  molprobity  1.000  
 46   46  m-85     -104.5   138.8  Favored     ?     9  52.950    12  1.13    16  1.05  molprobity  1.000  
 47   47  t80      -120.5   108.9  Favored     ?     9  52.740    13  0.45    18  0.40  molprobity  1.000  
 48   48  OUTLIER  -162.3   159.8  Favored     ?     7  75.580     7  0.40    10  0.66  molprobity  1.000  
 49   49  OUTLIER  -158.1   159.8  Favored     ?     4  88.150     8  0.30    11  0.45  molprobity  1.000  
 50   50  tttm          ?       ?  ?           ?    13  93.480     8  0.45     8  0.93  molprobity  1.000  
 51   51  ?             ?       ?  ?           ?     5  63.290     4  1.45     5  0.59  molprobity  1.000  
 52   52  tt        -64.5   -35.7  Favored     ?    11  46.890     8  0.99    11  1.28  molprobity  1.000  
 53   53  t         -68.5   -45.2  Favored     ?     9  47.670     7  0.63    10  1.15  molprobity  1.000  
 54   54  mp0       -78.4   -15.0  Favored     ?     6  57.300     9  0.90    12  0.36  molprobity  1.000  
 55   55  tt0      -100.0   -24.3  Favored     ?     8  58.610     9  1.15    12  0.77  molprobity  1.000  
 56   56  m        -122.9    -4.3  Favored     ?     4  48.250     6  0.77     8  1.11  molprobity  1.000  
 57   57  t        -114.5   -52.2  Favored     ?     4  50.650     6  0.99     8  0.40  molprobity  1.000  
 58   58  p         -71.5   -36.3  Favored     ?     7  53.280     7  1.15    10  0.52  molprobity  1.000  
 59   59  OUTLIER  -122.9   156.6  Favored     ?     5  58.790     6  0.98     8  0.59  molprobity  1.000  
 60   60  OUTLIER   -67.1   153.2  Favored     ?    11  68.330     8  0.62    11  1.53  molprobity  1.000  
 61   61  OUTLIER  -125.8   142.0  Favored     ?     4  61.390     6  1.24     8  1.35  molprobity  1.000  
 62   62  p         -83.6   168.9  Favored     ?     5  66.040     6  0.90     8  0.78  molprobity  1.000  
 63   63  OUTLIER   -55.3   -67.0  Allowed     ?    11  58.670     8  0.54    11  0.97  molprobity  1.000  
 64   64  t80       -35.1   -55.0  Allowed     ?     9  69.290    13  1.71    18  0.99  molprobity  1.000  
 65   65  mt-30     -58.5   -34.6  Favored     ?     8  64.760     9  1.53    12  0.36  molprobity  1.000  
 66   66  mt        -65.5   -37.1  Favored     ?    11  41.240     8  1.29    11  1.89  molprobity  1.000  
 67   67  mt-10     -71.4   -18.8  Favored     ?     6  54.400     9  1.84    12  0.89  molprobity  1.000  
 68   68  m120      -48.5   -28.9  Favored     ?     6  58.880     8  0.82    11  0.46  molprobity  1.000  
 69   69  m-85     -101.2    15.9  Favored     ?     9  44.200    13  1.30    18  0.77  molprobity  1.000  
 70   70  m         -81.5   166.7  Favored     ?     4  42.690     6  0.58     8  0.90  molprobity  1.000  
 71   71  m120          ?       ?  ?           ?     6  34.160     8  0.71     8  0.84  molprobity  0.500  
 72   72  t80           ?       ?  ?           ?    11  54.760    12  0.94    16  0.48  molprobity  1.000  
 73   73  m         -60.5   129.2  Favored     ?     9  53.040     7  0.44    10  1.28  molprobity  1.000  
 74   74  m-80      -91.3    73.5  Favored     ?     6  66.630     8  1.02    11  0.67  molprobity  1.000  
 75   75  mt-30    -147.2   153.6  Favored     ?     8  78.240     9  0.41    12  0.40  molprobity  1.000  
 76   76  m-70      -68.5   121.9  Favored     ?     7  54.520    11  1.31    15  0.63  molprobity  1.000  
 77   77  mt       -100.2   107.8  Favored     ?    11  44.080     8  1.05    11  0.62  molprobity  1.000  
 78   78  OUTLIER  -106.0     8.6  Favored     ?     4  41.710     6  0.51     8  1.97  molprobity  1.000  
 79   79  ?        -176.8  -120.0  Allowed     ?     3  31.630     4  0.46     5  0.39  molprobity  1.000  
 80   80  OUTLIER   -59.4   -33.9  Favored     ?     5  34.950     6  0.32     8  0.82  molprobity  1.000  
 81   81  m-70      -60.1   -35.8  Favored     ?     7  37.600    11  1.11    15  0.24  molprobity  1.000  
 82   82  OUTLIER   -63.4   -57.9  Favored     ?    11  34.580     8  0.65    11  1.38  molprobity  1.000  
 83   83  t         -54.3   -62.1  Allowed     ?     9  38.760     7  0.85    10  0.92  molprobity  0.857  
 84   84  tp10      -38.9   -57.7  Allowed     ?     6  51.950     9  1.01    12  0.77  molprobity  1.000  
 85   85  ?         -46.0   -65.3  Allowed     ?     5  56.910     5  0.70     7  0.36  molprobity  1.000  
 86   86  mt        -42.3   -49.1  Favored     ?    11  40.140     8  0.57    11  0.68  molprobity  1.000  
 87   87  t80       -45.3   -50.4  Favored     ?     9  55.050    13  0.84    18  0.47  molprobity  1.000  
 88   88  mt        -85.3   -33.2  Favored     ?    11  55.350     8  0.84    11  1.05  molprobity  1.000  
 89   89  t         -61.3   -43.3  Favored     ?     9  44.620     7  0.90    10  0.81  molprobity  1.000  
 90   90  m         -86.6   -45.7  Favored     ?     4  55.350     6  0.50     8  0.58  molprobity  1.000  
 91   91  ?          60.8  -137.5  Favored     ?     3  63.760     4  1.01     5  0.82  molprobity  1.000  
 92   92  pt-20     -47.4   -42.5  Favored     ?     6  72.850     9  0.96    12  0.84  molprobity  1.000  
 93   93  mtm180    -42.4   -53.5  Favored     ?    13  66.440    11  0.81    14  1.11  molprobity  1.000  
 94   94  ?          94.9  -171.5  Favored     ?     3  52.060     4  0.66     5  0.59  molprobity  1.000  
 95   95  p90      -160.8   171.3  Favored     ?     9  39.300    12  1.29    16  0.89  molprobity  1.000  
 96   96  p90      -135.5   125.1  Favored     ?     9  49.050    12  0.86    16  0.56  molprobity  1.000  
 97   97  t80      -121.4   114.8  Favored     ?     9  46.730    13  0.60    18  1.15  molprobity  1.000  
 98   98  p         -92.7   -22.1  Favored     ?     7  53.600     7  0.83    10  1.22  molprobity  1.000  
 99   99  t70        66.1  -145.9  Allowed     ?     4  50.840     8  1.15    11  1.67  molprobity  1.000  
100  100  mtmm      -68.2   157.3  Favored     ?    13  57.520     9  0.89    11  1.22  molprobity  1.000  
101  101  p             ?       ?  ?           ?     7  69.900     7  1.10     7  0.81  molprobity  1.000  
102  102  ?             ?       ?  ?           ?     8  61.820     8  0.65    10  1.32  mogul       1.000  
103  103  ?             ?       ?  ?           ?     ?  40.900     ?     ?     ?     ?  ?           0.330  
104  104  ?             ?       ?  ?           ?     ?  25.290     ?     ?     ?     ?  ?           0.330  
105  105  ?             ?       ?  ?           ?     8  67.710     8  0.77    10  0.62  mogul       1.000  
106  106  ?             ?       ?  ?           ?     ?  51.680     ?     ?     ?     ?  ?           0.330  
107  107  ?             ?       ?  ?           ?     ?  39.980     ?     ?     ?     ?  ?           0.330  
108  108  ?             ?       ?  ?           ?     ?  40.780     ?     ?     ?     ?  ?           1.000  
109  109  ?             ?       ?  ?           ?     ?  37.380     ?     ?     ?     ?  ?           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  HG23   1  0.41  2.01  
 2    3  HG23   1  0.41  2.01  
 3   23  HG23   2  0.74  2.02  
 4   23  HG23   3  0.61  1.65  
 5   23  O      4  0.53  2.31  
 6   23  O      5  0.49  2.44  
 7   23  CG2    6  0.50  2.73  
 8   24  N      2  0.74  2.02  
 9   24  N      6  0.50  2.73  
10   24  HD22   3  0.61  1.65  
11   26  N      5  0.49  2.44  
12   27  N      4  0.53  2.31  
13   29  O      7  0.47  2.53  
14   30  C      7  0.47  2.53  
15   35  O      8  0.87  1.71  
16   39  HG12   8  0.87  1.71  
17   47  O      9  0.49  2.12  
18   48  HG23   9  0.49  2.12  
19   48  HG23  10  0.46  2.16  
20   48  CG2   11  0.42  2.48  
21   49  HB2   12  0.59  2.32  
22   49  HB2   13  0.56  2.35  
23   49  HB2   14  0.49  1.94  
24   49  O     15  0.57  2.51  
25   49  O     16  0.55  2.54  
26   49  O     17  0.54  2.08  
27   50  CB    15  0.57  2.51  
28   50  HB3   17  0.54  2.08  
29   51  HA3   18  0.50  2.11  
30   52  HG12  19  0.77  1.67  
31   52  CD1   20  0.63  2.28  
32   52  HD12  21  0.55  1.87  
33   52  HA    22  0.47  2.49  
34   52  HB    23  0.41  2.56  
35   53  O     24  0.50  2.10  
36   54  OE1   18  0.50  2.11  
37   57  HB3   24  0.50  2.10  
38   62  OG    25  1.18  1.41  
39   62  OG    26  0.70  2.32  
40   62  CB    27  0.49  2.41  
41   63  C     28  0.66  2.16  
42   63  C     29  0.63  2.67  
43   63  HD23  28  0.66  2.16  
44   63  HD23  30  0.46  2.15  
45   63  CD2   29  0.63  2.67  
46   63  O     31  0.48  2.52  
47   63  O     30  0.46  2.15  
48   63  O     32  0.44  2.51  
49   64  C     31  0.48  2.52  
50   65  HG3   25  1.18  1.41  
51   65  HG3   27  0.49  2.41  
52   65  CG    26  0.70  2.32  
53   66  HD13  33  0.74  1.69  
54   66  CD1   34  0.51  2.39  
55   66  N     32  0.44  2.51  
56   69  CZ    22  0.47  2.49  
57   69  CE1   23  0.41  2.56  
58   71  OD1   35  0.50  2.44  
59   71  OD1   10  0.46  2.16  
60   72  HB3   36  0.63  1.98  
61   82  HD11  19  0.77  1.67  
62   82  O     37  0.41  2.20  
63   83  O     38  0.41  2.59  
64   84  O     39  0.53  2.09  
65   84  C     38  0.41  2.59  
66   85  HB3   37  0.41  2.20  
67   85  O     40  0.40  2.60  
68   86  HD11  20  0.63  2.28  
69   86  HD11  21  0.55  1.87  
70   86  C     40  0.40  2.60  
71   87  HB3   39  0.53  2.09  
72   89  HG21  33  0.74  1.69  
73   89  HG21  34  0.51  2.39  
74   92  O     41  0.72  1.89  
75   94  HA3   11  0.42  2.48  
76   95  N     35  0.50  2.44  
77  105  H6    41  0.72  1.89  
78  105  C7    12  0.59  2.32  
79  105  C3    13  0.56  2.35  
80  105  C5    16  0.55  2.54  
81  105  H73   14  0.49  1.94  
82  109  O     36  0.63  1.98  
#
loop_
_pdbx_vrpt_instance_mogul_angle_outliers.ordinal
_pdbx_vrpt_instance_mogul_angle_outliers.instance_id
_pdbx_vrpt_instance_mogul_angle_outliers.atom_1
_pdbx_vrpt_instance_mogul_angle_outliers.atom_2
_pdbx_vrpt_instance_mogul_angle_outliers.atom_3
_pdbx_vrpt_instance_mogul_angle_outliers.obsval
_pdbx_vrpt_instance_mogul_angle_outliers.mean
_pdbx_vrpt_instance_mogul_angle_outliers.numobs
_pdbx_vrpt_instance_mogul_angle_outliers.stdev
_pdbx_vrpt_instance_mogul_angle_outliers.Zscore
_pdbx_vrpt_instance_mogul_angle_outliers.mindiff
1  102  C1  C2  C3  118.80  120.07    186  0.56  -2.26  0.10  
2  102  C4  C3  C2  122.30  117.95  10000  1.50   2.90  0.02  
#
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  0.903  0.113  -0.475  
  2    2   8  0.951  0.174   0.135  
  3    3   7  0.943  0.164   0.069  
  4    4   9  0.802  0.316   1.581  
  5    5   9  0.874  0.253   1.048  
  6    6   6  0.972  0.096  -0.719  
  7    7   6  0.919  0.184   1.024  
  8    8   7  0.949  0.210   0.942  
  9    9   6  0.957  0.116  -0.536  
 10   10   8  0.972  0.123  -0.717  
 11   11   6  0.959  0.113  -0.382  
 12   12   6  0.973  0.096  -0.846  
 13   13   8  0.946  0.211   0.703  
 14   14  12  0.934  0.135  -0.313  
 15   15   9  0.952  0.105  -0.966  
 16   16   8  0.976  0.094  -1.206  
 17   17   9  0.925  0.131  -0.717  
 18   18   8  0.940  0.169   0.132  
 19   19  12  0.932  0.124  -0.506  
 20   20   6  0.965  0.151   0.370  
 21   21   8  0.934  0.140  -0.294  
 22   22  11  0.870  0.260   1.705  
 23   23   7  0.700  0.293   2.229  
 24   24   8  0.900  0.248   1.292  
 25   25   9  0.883  0.156  -0.272  
 26   26  10  0.974  0.121  -0.528  
 27   27   8  0.978  0.165  -0.047  
 28   28   6  0.920  0.112  -0.402  
 29   29   4  0.966  0.134  -0.166  
 30   30   6  0.949  0.240   1.390  
 31   31  10  0.959  0.200   0.660  
 32   32   8  0.967  0.206   0.622  
 33   33   7  0.983  0.203   0.722  
 34   34   9  0.944  0.297   1.345  
 35   35   5  0.974  0.182   0.540  
 36   36   8  0.936  0.154  -0.227  
 37   37  12  0.971  0.162   0.162  
 38   38   8  0.961  0.154  -0.227  
 39   39   7  0.973  0.118  -0.702  
 40   40   6  0.986  0.077  -1.095  
 41   41   4  0.979  0.088  -0.843  
 42   42   9  0.898  0.233   0.550  
 43   43  11  0.958  0.096  -1.159  
 44   44   4  0.962  0.096  -0.725  
 45   45  11  0.955  0.148  -0.171  
 46   46  11  0.861  0.221   1.052  
 47   47  12  0.932  0.153   0.004  
 48   48   7  0.879  0.219   1.088  
 49   49   8  0.623  0.263   1.413  
 50   50   9  0.706  0.460   3.240  
 51   51   4  0.884  0.172   0.393  
 52   52   8  0.970  0.131  -0.584  
 53   53   7  0.931  0.203   0.722  
 54   54   9  0.915  0.209   0.252  
 55   55   9  0.903  0.151  -0.340  
 56   56   6  0.953  0.119  -0.263  
 57   57   6  0.905  0.118  -0.283  
 58   58   7  0.944  0.106  -0.747  
 59   59   6  0.924  0.158   0.116  
 60   60   8  0.890  0.240   1.239  
 61   61   6  0.905  0.112  -0.402  
 62   62   6  0.916  0.100  -0.784  
 63   63   8  0.957  0.118  -0.814  
 64   64  12  0.856  0.206   0.935  
 65   65   9  0.939  0.114  -0.844  
 66   66   8  0.962  0.158  -0.162  
 67   67   9  0.929  0.100  -1.102  
 68   68   8  0.907  0.122  -0.558  
 69   69  12  0.950  0.097  -0.981  
 70   70   6  0.925  0.102  -0.600  
 71   71   9  0.854  0.212   0.764  
 72   72  11  0.946  0.145  -0.221  
 73   73   7  0.965  0.106  -0.903  
 74   74   8  0.892  0.168   0.117  
 75   75   9  0.897  0.215   0.531  
 76   76  10  0.819  0.171   0.224  
 77   77   8  0.903  0.180   0.197  
 78   78   6  0.790  0.159   0.529  
 79   79   4  0.849  0.203   0.849  
 80   80   6  0.834  0.237   1.343  
 81   81  10  0.909  0.143  -0.197  
 82   82   8  0.966  0.152  -0.259  
 83   83   7  0.906  0.235   1.258  
 84   84   9  0.885  0.212   0.289  
 85   85   5  0.986  0.196   0.767  
 86   86   8  0.971  0.162  -0.096  
 87   87  12  0.855  0.206   0.935  
 88   88   8  0.963  0.215   0.768  
 89   89   7  0.962  0.124  -0.601  
 90   90   6  0.938  0.096  -0.719  
 91   91   4  0.895  0.128  -0.254  
 92   92   9  0.824  0.194   0.066  
 93   93  11  0.838  0.229   0.605  
 94   94   4  0.914  0.095  -0.740  
 95   95  11  0.941  0.123  -0.590  
 96   96  11  0.953  0.141  -0.288  
 97   97  12  0.940  0.144  -0.155  
 98   98   7  0.981  0.140  -0.195  
 99   99   8  0.934  0.153  -0.137  
100  100   9  0.934  0.152  -0.576  
101  101   8  0.901  0.274   1.981  
102  102   8  0.925  0.212       ?  
103  103   1  0.954  0.168       ?  
104  104   1  0.994  0.157       ?  
105  105   8  0.931  0.245       ?  
106  106   1  0.996  0.101       ?  
107  107   1  0.969  0.228       ?  
108  108   1  0.965  0.274       ?  
109  109   1  0.833  0.090       ?  
#
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  
##
