data_3ZQ8

loop_
_pdbx_vrpt_database.id
_pdbx_vrpt_database.code
PDB   3ZQ8       
PDBE  EBI-48031  
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   x-ray
#
_pdbx_vrpt_summary.entry_id                    3ZQ8
_pdbx_vrpt_summary.PDB_deposition_date         2011-06-08
_pdbx_vrpt_summary.PDB_revision_number         5
_pdbx_vrpt_summary.PDB_revision_date           2023-11-15
_pdbx_vrpt_summary.report_creation_date        2023-11-11:08:24
_pdbx_vrpt_summary.attempted_validation_steps  molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml,writecif,writepdf
_pdbx_vrpt_summary.ligands_for_buster_report   Y
#
loop_
_pdbx_vrpt_entity.id
_pdbx_vrpt_entity.type
_pdbx_vrpt_entity.description
1  polymer      "VAL-GRAMICIDIN A"  
2  non-polymer  MONOVACCENIN  
3  water        water  
#
loop_
_pdbx_vrpt_asym.label_asym_id
_pdbx_vrpt_asym.entity_id
A  1  
B  1  
C  1  
D  1  
E  2  
F  2  
G  2  
H  3  
#
loop_
_pdbx_vrpt_percentile_list.id
_pdbx_vrpt_percentile_list.range
_pdbx_vrpt_percentile_list.exp_method
1  all  x-ray  
2  1.7  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   40.27  141614     ?     ?  
 2  2  1   26.79    4695  1.70  1.70  
 3  1  2  100.00  138981     ?     ?  
 4  2  2  100.00    4610  1.70  1.70  
 5  1  3  100.00  138945     ?     ?  
 6  2  3  100.00    4610  1.70  1.70  
 7  1  4   48.56  127900     ?     ?  
 8  2  4   52.70    4222  1.70  1.70  
 9  1  5   77.02  130704     ?     ?  
10  2  5   62.97    4298  1.70  1.70  
#
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  1  B  100.00  
 8  4  2  B  1  1  B  100.00  
 9  5  3  B  1  1  B  100.00  
10  6  3  B  1  1  B  100.00  
11  7  4  B  1  1  B    3.45  
12  8  4  B  1  1  B    4.12  
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  100.00  
16  6  3  C  1  1  C  100.00  
17  7  4  C  1  1  C  100.00  
18  8  4  C  1  1  C  100.00  
19  3  2  D  1  1  D  100.00  
20  4  2  D  1  1  D  100.00  
21  5  3  D  1  1  D  100.00  
22  6  3  D  1  1  D  100.00  
23  7  4  D  1  1  D  100.00  
24  8  4  D  1  1  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  0.72  1.21   78  100  
2  1  1  B  B  0.58  0.99   78  100  
3  1  1  C  C  0.76  1.08   84  107  
4  1  1  D  D  0.76  0.93  108  140  
#
_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                     7.17
_pdbx_vrpt_summary_geometry.num_H_reduce                   625
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                 348
_pdbx_vrpt_summary_geometry.bonds_RMSZ                     1.05
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                447
_pdbx_vrpt_summary_geometry.angles_RMSZ                    0.71
#
_pdbx_vrpt_summary_diffraction.exp_method                x-ray
_pdbx_vrpt_summary_diffraction.ordinal                   1
_pdbx_vrpt_summary_diffraction.Babinet_b                 278.150
_pdbx_vrpt_summary_diffraction.bulk_solvent_b            95.847
_pdbx_vrpt_summary_diffraction.Wilson_B_estimate         15.955
_pdbx_vrpt_summary_diffraction.I_over_sigma              3.39(1.70A)
_pdbx_vrpt_summary_diffraction.num_miller_indices        6601
_pdbx_vrpt_summary_diffraction.Babinet_k                 0.159
_pdbx_vrpt_summary_diffraction.bulk_solvent_k            0.515
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean     0.490
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean    0.325
_pdbx_vrpt_summary_diffraction.Fo_Fc_correlation         0.960
_pdbx_vrpt_summary_diffraction.DCC_R                     0.17
_pdbx_vrpt_summary_diffraction.DCC_Rfree                 0.21
_pdbx_vrpt_summary_diffraction.EDS_R                     0.17
_pdbx_vrpt_summary_diffraction.EDS_res_high              1.70
_pdbx_vrpt_summary_diffraction.EDS_res_low               16.24
_pdbx_vrpt_summary_diffraction.Wilson_B_aniso            "[14.576,16.389,17.086,0.000,-0.296,0.000]"
_pdbx_vrpt_summary_diffraction.data_anisotropy           0.157
_pdbx_vrpt_summary_diffraction.trans_NCS_details         "The largest off-origin peak in the Patterson function is 15.10% 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         96.97
_pdbx_vrpt_summary_diffraction.number_reflns_R_free      306
_pdbx_vrpt_summary_diffraction.percent_free_reflections  4.63
_pdbx_vrpt_summary_diffraction.percent_RSRZ_outliers     3.12
_pdbx_vrpt_summary_diffraction.PDB_resolution_high       1.70
_pdbx_vrpt_summary_diffraction.PDB_resolution_low        22.88
_pdbx_vrpt_summary_diffraction.PDB_R                     0.17
_pdbx_vrpt_summary_diffraction.PDB_Rfree                 0.21
#
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_bond_outliers
_pdbx_vrpt_model_instance.count_mogul_angle_outliers
_pdbx_vrpt_model_instance.count_mogul_torsion_outliers
 1  1  1  A   1  FVA  A     1  .  ?        ?     ?     1     1  
 2  1  1  A   2  GLY  A     2  .  ?        ?     ?     ?     ?  
 3  1  1  A   3  ALA  A     3  .  ?        ?     ?     ?     ?  
 4  1  1  A   4  DLE  A     4  .  ?        ?     ?     ?     ?  
 5  1  1  A   5  ALA  A     5  .  ?        ?     ?     ?     ?  
 6  1  1  A   6  DVA  A     6  A  ?        ?     ?     ?     ?  
 7  1  1  A   6  DVA  A     6  B  ?        1     ?     ?     ?  
 8  1  1  A   7  VAL  A     7  .  ?        1     ?     ?     ?  
 9  1  1  A   8  DVA  A     8  .  ?        ?     ?     ?     ?  
10  1  1  A   9  TRP  A     9  .  ?        ?     ?     ?     ?  
11  1  1  A  10  DLE  A    10  .  ?        ?     ?     ?     ?  
12  1  1  A  11  TRP  A    11  .  ?        ?     ?     ?     ?  
13  1  1  A  12  DLE  A    12  .  ?        ?     ?     ?     ?  
14  1  1  A  13  TRP  A    13  .  ?        ?     ?     ?     ?  
15  1  1  A  14  DLE  A    14  .  ?        ?     ?     ?     ?  
16  1  1  A  15  TRP  A    15  .  ?        1     ?     ?     ?  
17  1  1  A  16  ETA  A    16  .  ?        ?     ?     1     1  
18  1  1  B   1  FVA  B     1  .  ?        ?     2     2     ?  
19  1  1  B   2  GLY  B     2  .  ?        ?     ?     ?     ?  
20  1  1  B   3  ALA  B     3  .  ?        ?     ?     ?     ?  
21  1  1  B   4  DLE  B     4  .  ?        ?     ?     ?     ?  
22  1  1  B   5  ALA  B     5  .  ?        ?     ?     ?     ?  
23  1  1  B   6  DVA  B     6  A  ?        ?     ?     ?     ?  
24  1  1  B   6  DVA  B     6  B  ?        ?     ?     ?     ?  
25  1  1  B   7  VAL  B     7  .  ?        ?     ?     ?     ?  
26  1  1  B   8  DVA  B     8  .  ?        ?     ?     ?     ?  
27  1  1  B   9  TRP  B     9  .  ?        ?     ?     ?     ?  
28  1  1  B  10  DLE  B    10  .  ?        ?     ?     ?     ?  
29  1  1  B  11  TRP  B    11  .  ?        ?     ?     ?     ?  
30  1  1  B  12  DLE  B    12  .  ?        ?     ?     ?     ?  
31  1  1  B  13  TRP  B    13  .  ?        ?     ?     ?     ?  
32  1  1  B  14  DLE  B    14  .  ?        ?     ?     ?     ?  
33  1  1  B  15  TRP  B    15  .  ?        ?     ?     ?     ?  
34  1  1  B  16  ETA  B    16  .  ?        ?     ?     ?     1  
35  1  1  C   1  FVA  C     1  .  ?        ?     ?     2     ?  
36  1  1  C   2  GLY  C     2  .  ?        ?     ?     ?     ?  
37  1  1  C   3  ALA  C     3  .  ?        ?     ?     ?     ?  
38  1  1  C   4  DLE  C     4  .  ?        ?     ?     ?     ?  
39  1  1  C   5  ALA  C     5  .  ?        ?     ?     ?     ?  
40  1  1  C   6  DVA  C     6  .  ?        ?     ?     ?     ?  
41  1  1  C   7  VAL  C     7  A  ?        ?     ?     ?     ?  
42  1  1  C   7  VAL  C     7  B  ?        1     ?     ?     ?  
43  1  1  C   8  DVA  C     8  A  ?        ?     ?     ?     ?  
44  1  1  C   8  DVA  C     8  B  ?        2     ?     ?     ?  
45  1  1  C   9  TRP  C     9  .  ?        ?     ?     ?     ?  
46  1  1  C  10  DLE  C    10  .  ?        ?     ?     ?     ?  
47  1  1  C  11  TRP  C    11  .  ?        3     ?     ?     ?  
48  1  1  C  12  DLE  C    12  .  ?        ?     ?     ?     ?  
49  1  1  C  13  TRP  C    13  .  ?        ?     ?     ?     ?  
50  1  1  C  14  DLE  C    14  .  ?        ?     ?     ?     ?  
51  1  1  C  15  TRP  C    15  .  ?        ?     ?     ?     ?  
52  1  1  C  16  ETA  C    16  .  ?        ?     ?     1     1  
53  1  1  D   1  FVA  D     1  .  ?        ?     ?     2     1  
54  1  1  D   2  GLY  D     2  .  ?        ?     ?     ?     ?  
55  1  1  D   3  ALA  D     3  .  ?        ?     ?     ?     ?  
56  1  1  D   4  DLE  D     4  .  ?        ?     ?     ?     ?  
57  1  1  D   5  ALA  D     5  .  ?        1     ?     ?     ?  
58  1  1  D   6  DVA  D     6  .  ?        ?     ?     ?     ?  
59  1  1  D   7  VAL  D     7  .  ?        ?     ?     ?     ?  
60  1  1  D   8  DVA  D     8  .  ?        ?     ?     ?     ?  
61  1  1  D   9  TRP  D     9  A  ?        ?     ?     ?     ?  
62  1  1  D   9  TRP  D     9  B  ?        3     ?     ?     ?  
63  1  1  D  10  DLE  D    10  .  ?        ?     ?     ?     ?  
64  1  1  D  11  TRP  D    11  .  ?        ?     ?     ?     ?  
65  1  1  D  12  DLE  D    12  .  ?        1     ?     ?     ?  
66  1  1  D  13  TRP  D    13  A  ?        ?     ?     ?     ?  
67  1  1  D  13  TRP  D    13  B  ?        4     ?     ?     ?  
68  1  1  D  14  DLE  D    14  .  ?        ?     ?     ?     ?  
69  1  1  D  15  TRP  D    15  .  ?        ?     ?     ?     ?  
70  1  1  D  16  ETA  D    16  A  ?        ?     ?     ?     ?  
71  1  1  D  16  ETA  D    16  B  ?        ?     ?     ?     1  
72  1  2  E   .  MVC  C  1016  .  ?        ?     2     2     5  
73  1  2  F   .  MVC  C  1017  .  ?        ?     2     3     4  
74  1  2  G   .  MVC  C  1018  .  ?        ?     2     2     5  
75  1  3  H   .  HOH  C  2001  .  ?        ?     ?     ?     ?  
76  1  3  H   .  HOH  C  2002  .  ?        ?     ?     ?     ?  
#
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  ?           ?       ?  ?          10  32.450     7  0.66     8  1.09  mogul       1.000  
 2   2  ?        84.1  -143.9  Favored     3  26.740     4  0.90     5  1.33  molprobity  1.000  
 3   3  ?      -155.8   147.1  Favored     5  25.260     4  0.54     4  0.29  molprobity  1.000  
 4   4  ?           ?       ?  ?          11  22.330     ?     ?     ?     ?  ?           1.000  
 5   5  ?      -153.9    87.4  Allowed     5  14.320     4  0.96     4  1.07  molprobity  1.000  
 6   6  ?           ?       ?  ?           8  13.420     ?     ?     ?     ?  ?           1.000  
 7   7  ?           ?       ?  ?           8  13.420     ?     ?     ?     ?  ?           1.000  
 8   8  t      -140.8   125.7  Favored     9  14.810     6  1.48     7  0.68  molprobity  1.000  
 9   9  ?           ?       ?  ?           9  14.590     ?     ?     ?     ?  ?           1.000  
10  10  t90    -159.6   108.2  Allowed    10  15.800    15  1.29    20  0.63  molprobity  1.000  
11  11  ?           ?       ?  ?          10  12.110     ?     ?     ?     ?  ?           1.000  
12  12  t-105  -161.8    90.1  Allowed    10  11.470    15  1.15    20  0.77  molprobity  1.000  
13  13  ?           ?       ?  ?          10  11.600     ?     ?     ?     ?  ?           1.000  
14  14  t-105  -157.0    89.0  Allowed    10  16.330    15  0.99    20  0.64  molprobity  1.000  
15  15  ?           ?       ?  ?          10  15.660     ?     ?     ?     ?  ?           1.000  
16  16  t-105  -164.4    82.0  Allowed    10  23.030    15  1.50    20  0.58  molprobity  1.000  
17  17  ?           ?       ?  ?           ?  15.810     3  0.88     2  2.10  mogul       1.000  
18  18  ?           ?       ?  ?          10  16.530     7  1.31     8  2.00  mogul       1.000  
19  19  ?        70.6  -136.5  Favored     3  11.980     4  1.53     5  0.38  molprobity  1.000  
20  20  ?      -143.8   120.9  Favored     5  12.010     4  0.41     4  0.84  molprobity  1.000  
21  21  ?           ?       ?  ?          11  14.070     ?     ?     ?     ?  ?           1.000  
22  22  ?      -152.2   133.8  Favored     5  13.540     4  1.31     4  0.87  molprobity  1.000  
23  23  ?           ?       ?  ?           8  12.510     ?     ?     ?     ?  ?           1.000  
24  24  ?           ?       ?  ?           8  12.510     ?     ?     ?     ?  ?           1.000  
25  25  m      -143.9   118.9  Favored     9  15.280     6  0.87     7  0.78  molprobity  1.000  
26  26  ?           ?       ?  ?           8  15.560     ?     ?     ?     ?  ?           1.000  
27  27  t90    -154.8   105.2  Favored    10  12.260    15  1.01    20  0.60  molprobity  1.000  
28  28  ?           ?       ?  ?          10  13.860     ?     ?     ?     ?  ?           1.000  
29  29  t90    -156.4   117.1  Favored    10  28.470    15  1.08    20  0.58  molprobity  1.000  
30  30  ?           ?       ?  ?          10  14.590     ?     ?     ?     ?  ?           1.000  
31  31  t-105  -158.1    86.1  Allowed    10  16.700    15  0.87    20  0.49  molprobity  1.000  
32  32  ?           ?       ?  ?          10  20.040     ?     ?     ?     ?  ?           1.000  
33  33  t-105  -150.9   113.7  Favored    10  34.940    15  0.87    20  0.44  molprobity  1.000  
34  34  ?           ?       ?  ?           ?  28.480     3  0.95     2  0.65  mogul       1.000  
35  35  ?           ?       ?  ?          10  15.230     7  1.17     8  1.44  mogul       0.889  
36  36  ?       -67.6   153.5  Favored     3  13.010     4  0.83     5  0.80  molprobity  1.000  
37  37  ?      -139.4   129.6  Favored     5  14.200     4  0.61     4  0.67  molprobity  1.000  
38  38  ?           ?       ?  ?          11  15.080     ?     ?     ?     ?  ?           1.000  
39  39  ?      -159.5   105.5  Allowed     5  11.770     4  1.77     4  1.01  molprobity  1.000  
40  40  ?           ?       ?  ?           8  15.080     ?     ?     ?     ?  ?           1.000  
41  41  t      -145.6   120.8  Favored     9  11.720     6  0.46     7  0.99  molprobity  1.000  
42  42  t      -145.6   120.8  Favored     9  11.720     6  0.46     7  0.99  molprobity  1.000  
43  43  ?           ?       ?  ?           9  10.560     ?     ?     ?     ?  ?           1.000  
44  44  ?           ?       ?  ?           9  10.560     ?     ?     ?     ?  ?           1.000  
45  45  t90    -153.5   115.3  Favored    10  11.980    15  1.15    20  0.67  molprobity  1.000  
46  46  ?           ?       ?  ?          10  12.070     ?     ?     ?     ?  ?           1.000  
47  47  t-105  -159.5    78.4  Allowed    10  17.610    15  0.73    20  0.57  molprobity  1.000  
48  48  ?           ?       ?  ?          10  11.770     ?     ?     ?     ?  ?           1.000  
49  49  t-105  -159.2    88.3  Allowed    10  15.370    15  1.61    20  0.93  molprobity  1.000  
50  50  ?           ?       ?  ?          10  12.160     ?     ?     ?     ?  ?           1.000  
51  51  t-105  -163.9    95.4  Allowed    10  16.470    15  0.89    20  0.55  molprobity  1.000  
52  52  ?           ?       ?  ?           ?  24.700     3  1.07     2  1.70  mogul       1.000  
53  53  ?           ?       ?  ?          10  14.610     7  1.14     8  1.88  mogul       1.000  
54  54  ?        63.0  -138.3  Favored     3  11.460     4  1.86     5  0.56  molprobity  1.000  
55  55  ?      -150.0   132.8  Favored     5  11.830     4  1.45     4  0.90  molprobity  1.000  
56  56  ?           ?       ?  ?          11  19.730     ?     ?     ?     ?  ?           1.000  
57  57  ?      -151.3   135.6  Favored     5  15.000     4  1.13     4  0.69  molprobity  1.000  
58  58  ?           ?       ?  ?           9  13.370     ?     ?     ?     ?  ?           1.000  
59  59  m      -145.9    85.6  Allowed     9  13.470     6  0.74     7  0.68  molprobity  1.000  
60  60  ?           ?       ?  ?           8  12.670     ?     ?     ?     ?  ?           1.000  
61  61  m-90   -144.4   123.3  Favored     8  13.640    15  0.73    20  0.94  molprobity  1.000  
62  62  m-90   -144.4   123.3  Favored     8  13.640    15  0.73    20  0.94  molprobity  1.000  
63  63  ?           ?       ?  ?          11  11.690     ?     ?     ?     ?  ?           1.000  
64  64  t90    -159.2   122.1  Favored    10  11.160    15  1.21    20  0.63  molprobity  1.000  
65  65  ?           ?       ?  ?          10  13.160     ?     ?     ?     ?  ?           1.000  
66  66  t-105  -146.3    96.2  Favored    10  17.640    15  0.75    20  0.72  molprobity  1.000  
67  67  t-105  -146.3    96.2  Favored    10  17.640    15  0.75    20  0.72  molprobity  1.000  
68  68  ?           ?       ?  ?          10  16.310     ?     ?     ?     ?  ?           1.000  
69  69  t-105  -152.9   116.6  Favored    10  27.030    15  0.71    20  0.56  molprobity  1.000  
70  70  ?           ?       ?  ?           ?  16.210     3  0.80     2  1.04  mogul       1.000  
71  71  ?           ?       ?  ?           ?  16.210     3  0.77     2  1.10  mogul       1.000  
72  72  ?           ?       ?  ?          33  37.290    22  1.29    23  1.46  mogul       1.000  
73  73  ?           ?       ?  ?          11  36.100    10  1.86    11  2.18  mogul       1.000  
74  74  ?           ?       ?  ?           9  50.960     9  1.79    10  2.71  mogul       1.000  
75  75  ?           ?       ?  ?           ?  30.000     ?     ?     ?     ?  ?           1.000  
76  76  ?           ?       ?  ?           ?  30.100     ?     ?     ?     ?  ?           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   7  HG12  1  0.52  1.91  
 2   8  HG23  1  0.52  1.91  
 3  16  CH2   2  0.51  2.45  
 4  42  HG23  3  0.45  2.52  
 5  44  HG23  4  0.58  1.68  
 6  44  HG23  5  0.46  2.30  
 7  47  CZ3   6  0.56  2.94  
 8  47  CZ3   7  0.41  2.88  
 9  47  CE3   8  0.45  2.33  
10  57  HB2   2  0.51  2.45  
11  62  CD1   6  0.56  2.94  
12  62  HD1   8  0.45  2.33  
13  62  NE1   7  0.41  2.88  
14  65  O     9  0.47  2.67  
15  67  HE1   4  0.58  1.68  
16  67  CD1   9  0.47  2.67  
17  67  NE1   5  0.46  2.30  
18  67  CE2   3  0.45  2.52  
#
loop_
_pdbx_vrpt_instance_mogul_bond_outliers.ordinal
_pdbx_vrpt_instance_mogul_bond_outliers.instance_id
_pdbx_vrpt_instance_mogul_bond_outliers.atom_1
_pdbx_vrpt_instance_mogul_bond_outliers.atom_2
_pdbx_vrpt_instance_mogul_bond_outliers.obsval
_pdbx_vrpt_instance_mogul_bond_outliers.mean
_pdbx_vrpt_instance_mogul_bond_outliers.numobs
_pdbx_vrpt_instance_mogul_bond_outliers.stdev
_pdbx_vrpt_instance_mogul_bond_outliers.Zscore
_pdbx_vrpt_instance_mogul_bond_outliers.mindiff
1  18  CA   N    1.43  1.46     89  0.01  -2.23  0.00  
2  18  CG2  CB   1.60  1.52  10000  0.04   2.21  0.00  
3  72  O25  C24  1.38  1.45   4098  0.02  -3.05  0.00  
4  72  O25  C1   1.44  1.33   3901  0.03   3.77  0.00  
5  73  O25  C24  1.35  1.45   4098  0.02  -4.05  0.00  
6  73  O25  C1   1.45  1.33   3901  0.03   4.04  0.00  
7  74  O25  C24  1.37  1.45   4098  0.02  -3.50  0.00  
8  74  O25  C1   1.44  1.33   3901  0.03   3.81  0.00  
#
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   1  CB   CA   C    110.34  113.04    28  1.25  -2.15  0.83  
 2  17  O    C    CA   100.61  111.48   292  3.69  -2.95  0.11  
 3  18  O    C    CA   118.73  124.83    80  2.79  -2.19  0.32  
 4  18  CB   CA   N    105.88  111.17    23  1.30  -4.07  2.92  
 5  35  O    C    CA   119.24  124.83    80  2.79  -2.01  0.82  
 6  35  CB   CA   C    110.34  113.04    28  1.25  -2.15  0.83  
 7  52  O    C    CA   102.61  111.48   292  3.69  -2.40  0.99  
 8  53  CB   CA   C    107.58  113.04    28  1.25  -4.36  3.60  
 9  53  O1   CN   N    119.90  125.27    83  2.63  -2.04  0.75  
10  72  O19  C1   C3   115.67  123.73  4330  3.90  -2.07  0.01  
11  72  O25  C1   O19  109.87  123.59  3896  2.52  -5.44  0.11  
12  73  O25  C24  C22  116.67  105.77    31  4.83   2.26  3.89  
13  73  O25  C1   O19  109.18  123.59  3896  2.52  -5.71  0.29  
14  73  C24  O25  C1   107.03  117.12   306  3.70  -2.72  0.67  
15  74  O19  C1   C3   102.68  123.51   372  4.64  -4.49  0.91  
16  74  O25  C1   O19  106.16  123.59  3896  2.52  -6.91  0.12  
#
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   1  O    C    CA   CB     76.54   54.22     25  24.26   7.96  4.00  
 2  17  O    C    CA   N      89.40   29.02    125  13.50   1.97  0.80  
 3  34  O    C    CA   N     -87.37   27.18    125  14.03   0.07  4.00  
 4  52  O    C    CA   N    -166.53  100.55    125  19.80   4.31  1.60  
 5  53  O1   CN   N    CA    -23.30   18.50     68   1.61  15.24  0.00  
 6  71  O    C    CA   N      89.00   28.66    125  13.60   1.57  1.60  
 7  72  C7   C8   C9   C10   153.31   30.16  10000  24.42   0.03  3.66  
 8  72  C11  C10  C9   C8   -121.44   51.87  10000   8.76   0.02  0.74  
 9  72  C9   C10  C11  C12   152.29   51.42    914  34.49   0.07  4.16  
10  72  C5   C6   C7   C8   -139.16   39.64  10000  15.60   0.06  1.31  
11  72  O19  C1   O25  C24   -30.58   24.58   3879   4.47   0.27  2.19  
12  73  C21  C22  C24  O25  -102.76   48.94    295  15.70   5.14  0.68  
13  73  O23  C22  C24  O25    26.55   73.92    528  51.83  17.95  0.00  
14  73  O19  C1   C3   C4     67.95   51.33   3669  23.09   0.01  4.93  
15  73  O19  C1   O25  C24   -39.11   32.86   3879   4.84   0.12  1.24  
16  74  C21  C22  C24  O25   142.94   66.68    295  24.70  14.43  0.00  
17  74  O23  C22  C24  O25   -94.92   46.81    528  22.93   9.60  0.19  
18  74  O20  C21  C22  C24  -134.22   55.48    133  18.83  25.82  0.00  
19  74  O20  C21  C22  O23   101.28   44.44    230  15.72   5.76  0.87  
20  74  O19  C1   O25  C24   -87.09   80.37   3879   6.93   4.34  0.18  
#
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   9  0.928  0.188       ?  
 2   2   4  0.917  0.088  -0.029  
 3   3   5  0.932  0.116   0.599  
 4   4   8  0.912  0.100       ?  
 5   5   5  0.976  0.065  -0.550  
 6   6  11  0.982  0.074       ?  
 7   7  11  0.982  0.074       ?  
 8   8   7  0.967  0.074  -0.522  
 9   9   7  0.954  0.078       ?  
10  10  14  0.940  0.089   0.087  
11  11   8  0.978  0.078       ?  
12  12  14  0.968  0.099   0.386  
13  13   8  0.976  0.110       ?  
14  14  14  0.957  0.107   0.626  
15  15   8  0.970  0.080       ?  
16  16  14  0.938  0.111   0.746  
17  17   4  0.947  0.107       ?  
18  18   9  0.950  0.084       ?  
19  19   4  0.991  0.076  -0.264  
20  20   5  0.977  0.120   0.689  
21  21   8  0.955  0.111       ?  
22  22   5  0.969  0.115   0.577  
23  23  11  0.960  0.100       ?  
24  24  11  0.960  0.100       ?  
25  25   7  0.948  0.078  -0.418  
26  26   7  0.966  0.071       ?  
27  27  14  0.975  0.060  -0.781  
28  28   8  0.955  0.115       ?  
29  29  14  0.908  0.143   1.704  
30  30   8  0.950  0.084       ?  
31  31  14  0.943  0.087   0.027  
32  32   8  0.930  0.072       ?  
33  33  14  0.890  0.163   2.302  
34  34   4  0.913  0.105       ?  
35  35   9  0.957  0.073       ?  
36  36   4  0.991  0.060  -0.576  
37  37   5  0.967  0.055  -0.775  
38  38   8  0.953  0.085       ?  
39  39   5  0.976  0.062  -0.617  
40  40   7  0.983  0.052       ?  
41  41  11  0.985  0.053  -1.070  
42  42  11  0.985  0.053  -1.070  
43  43  10  0.987  0.063       ?  
44  44  10  0.987  0.063       ?  
45  45  14  0.962  0.072  -0.422  
46  46   8  0.954  0.118       ?  
47  47  14  0.934  0.116   0.895  
48  48   8  0.966  0.082       ?  
49  49  14  0.943  0.085  -0.033  
50  50   8  0.980  0.052       ?  
51  51  14  0.964  0.058  -0.841  
52  52   4  0.919  0.108       ?  
53  53   9  0.967  0.065       ?  
54  54   4  0.982  0.062  -0.537  
55  55   5  0.954  0.109   0.441  
56  56   8  0.967  0.087       ?  
57  57   5  0.970  0.068  -0.482  
58  58   7  0.962  0.062       ?  
59  59   7  0.970  0.064  -0.783  
60  60   7  0.989  0.070       ?  
61  61  24  0.960  0.109   0.686  
62  62  24  0.960  0.109   0.686  
63  63   8  0.982  0.084       ?  
64  64  14  0.968  0.061  -0.751  
65  65   8  0.980  0.049       ?  
66  66  28  0.963  0.120   1.015  
67  67  28  0.963  0.120   1.015  
68  68   8  0.981  0.055       ?  
69  69  14  0.922  0.128   1.254  
70  70   8  0.986  0.097       ?  
71  71   8  0.986  0.097       ?  
72  72  23  0.883  0.129       ?  
73  73  11  0.860  0.176       ?  
74  74  10  0.860  0.151       ?  
75  75   1  0.898  0.314       ?  
76  76   1  0.919  0.084       ?  
#
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        "1.8.4, CSD as541be (2020)"                                           Y  
3  eds          2.36                                                                  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  
##
