data_2ET0

loop_
_pdbx_vrpt_database.id
_pdbx_vrpt_database.code
PDB  2ET0    
NDB  DD0077  
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   x-ray
#
_pdbx_vrpt_summary.entry_id                    2ET0
_pdbx_vrpt_summary.PDB_deposition_date         2005-10-27
_pdbx_vrpt_summary.PDB_revision_number         5
_pdbx_vrpt_summary.PDB_revision_date           2024-02-14
_pdbx_vrpt_summary.report_creation_date        2024-02-06:18:11
_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      "5'-D(*CP*GP*TP*AP*CP*G)-3'"  
2  non-polymer  "FE (II) ION"  
3  non-polymer  N-[(1E)-PYRIDIN-2-YLMETHYLENE]-N-[4-(4-{[(1E)-PYRIDIN-2-YLMETHYLENE]AMINO}BENZYL)PHENYL]AMINE  
4  water        water  
#
loop_
_pdbx_vrpt_asym.label_asym_id
_pdbx_vrpt_asym.entity_id
A  1  
B  1  
C  2  
D  2  
E  2  
F  2  
G  3  
H  3  
I  3  
J  3  
K  2  
L  2  
M  3  
N  4  
O  4  
#
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  RSRZ_outliers_percent  
#
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   74.38  141614     ?     ?  
2  2  1   67.54    4695  1.70  1.70  
3  1  2  100.00  127900     ?     ?  
4  2  2  100.00    4222  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  3  2  B  1  1  B  100.00  
4  4  2  B  1  1  B  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  2.74  1.13  134  205  
2  1  1  B  B  1.78  0.71  133  204  
#
_pdbx_vrpt_summary_geometry.ordinal          1
_pdbx_vrpt_summary_geometry.clashscore       3.20
_pdbx_vrpt_summary_geometry.num_H_reduce     235
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ   267
_pdbx_vrpt_summary_geometry.bonds_RMSZ       0.95
_pdbx_vrpt_summary_geometry.num_angles_RMSZ  409
_pdbx_vrpt_summary_geometry.angles_RMSZ      2.31
#
_pdbx_vrpt_summary_diffraction.exp_method                x-ray
_pdbx_vrpt_summary_diffraction.ordinal                   1
_pdbx_vrpt_summary_diffraction.Babinet_b                 124.852
_pdbx_vrpt_summary_diffraction.bulk_solvent_b            48.825
_pdbx_vrpt_summary_diffraction.Wilson_B_estimate         19.210
_pdbx_vrpt_summary_diffraction.I_over_sigma              3.75(1.71A)
_pdbx_vrpt_summary_diffraction.num_miller_indices        6790
_pdbx_vrpt_summary_diffraction.Babinet_k                 0.573
_pdbx_vrpt_summary_diffraction.bulk_solvent_k            0.232
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean     0.469
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean    0.299
_pdbx_vrpt_summary_diffraction.Fo_Fc_correlation         0.931
_pdbx_vrpt_summary_diffraction.DCC_R                     0.26
_pdbx_vrpt_summary_diffraction.EDS_R                     0.25
_pdbx_vrpt_summary_diffraction.EDS_res_high              1.71
_pdbx_vrpt_summary_diffraction.EDS_res_low               29.07
_pdbx_vrpt_summary_diffraction.Wilson_B_aniso            "[19.210,19.210,19.210,0.000,0.000,0.000]"
_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 7.90% 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         94.93
_pdbx_vrpt_summary_diffraction.number_reflns_R_free      0
_pdbx_vrpt_summary_diffraction.percent_free_reflections  0.00
_pdbx_vrpt_summary_diffraction.percent_RSRZ_outliers     0.00
_pdbx_vrpt_summary_diffraction.PDB_resolution_high       1.70
_pdbx_vrpt_summary_diffraction.PDB_resolution_low        22.50
_pdbx_vrpt_summary_diffraction.PDB_R                     0.26
_pdbx_vrpt_summary_diffraction.PDB_Rfree                 0.29
#
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_angle_outliers
_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  DC   A   11  .  ?        5     ?     ?     ?     ?  
 2  1  1  A  2  DG   A   12  .  ?        1     1     ?     ?     ?  
 3  1  1  A  3  DT   A   13  .  ?        2     ?     ?     ?     ?  
 4  1  1  A  4  DA   A   14  .  ?        2     ?     ?     ?     ?  
 5  1  1  A  5  DC   A   15  .  ?        1     ?     ?     ?     ?  
 6  1  1  A  6  DG   A   16  .  ?        ?     ?     ?     ?     ?  
 7  1  1  B  1  DC   B   31  A  ?        1     ?     ?     ?     ?  
 8  1  1  B  2  DG   B   32  A  ?        ?     ?     ?     ?     ?  
 9  1  1  B  3  DT   B   33  A  ?        1     ?     ?     ?     ?  
10  1  1  B  4  DA   B   34  A  ?        2     ?     ?     ?     ?  
11  1  1  B  5  DC   B   35  A  ?        1     ?     ?     ?     ?  
12  1  1  B  6  DG   B   36  A  ?        ?     ?     ?     ?     ?  
13  1  2  C  .  FE2  A    4  .  ?        ?     ?     ?     ?     ?  
14  1  2  D  .  FE2  A    5  .  ?        ?     ?     ?     ?     ?  
15  1  2  E  .  FE2  A    6  .  ?        ?     ?     ?     ?     ?  
16  1  2  F  .  FE2  A    7  .  ?        ?     ?     ?     ?     ?  
17  1  3  G  .  NPM  A    1  .  ?        ?     1     2     4     6  
18  1  3  H  .  NPM  A    2  .  ?        ?     ?     ?     2     6  
19  1  3  I  .  NPM  A    3  .  ?        ?     ?     ?     4     7  
20  1  3  J  .  NPM  A   10  .  ?        ?     ?     ?     6     7  
21  1  2  K  .  FE2  B    8  .  ?        ?     ?     ?     ?     ?  
22  1  2  L  .  FE2  B    9  .  ?        ?     ?     ?     ?     ?  
23  1  3  M  .  NPM  B   30  .  ?        ?     ?     1     2     8  
24  1  4  N  .  HOH  A  101  .  ?        ?     ?     ?     ?     ?  
25  1  4  N  .  HOH  A  102  .  ?        ?     ?     ?     ?     ?  
26  1  4  N  .  HOH  A  103  .  ?        ?     ?     ?     ?     ?  
27  1  4  N  .  HOH  A  104  .  ?        ?     ?     ?     ?     ?  
28  1  4  N  .  HOH  A  105  .  ?        ?     ?     ?     ?     ?  
29  1  4  N  .  HOH  A  106  .  ?        ?     ?     ?     ?     ?  
30  1  4  N  .  HOH  A  107  .  ?        ?     ?     ?     ?     ?  
31  1  4  N  .  HOH  A  108  .  ?        ?     ?     ?     ?     ?  
32  1  4  N  .  HOH  A  109  .  ?        ?     ?     ?     ?     ?  
33  1  4  N  .  HOH  A  112  .  ?        ?     ?     ?     ?     ?  
34  1  4  N  .  HOH  A  113  .  ?        ?     ?     ?     ?     ?  
35  1  4  N  .  HOH  A  114  .  ?        ?     ?     ?     ?     ?  
36  1  4  N  .  HOH  A  116  .  ?        ?     ?     ?     ?     ?  
37  1  4  N  .  HOH  A  117  .  ?        ?     ?     ?     ?     ?  
38  1  4  N  .  HOH  A  118  .  ?        ?     ?     ?     ?     ?  
39  1  4  N  .  HOH  A  119  .  ?        ?     ?     ?     ?     ?  
40  1  4  N  .  HOH  A  121  .  ?        ?     ?     ?     ?     ?  
41  1  4  N  .  HOH  A  122  .  ?        ?     ?     ?     ?     ?  
42  1  4  N  .  HOH  A  123  .  ?        ?     ?     ?     ?     ?  
43  1  4  N  .  HOH  A  124  .  ?        ?     ?     ?     ?     ?  
44  1  4  N  .  HOH  A  126  .  ?        ?     ?     ?     ?     ?  
45  1  4  N  .  HOH  A  128  .  ?        ?     ?     ?     ?     ?  
46  1  4  N  .  HOH  A  129  .  ?        ?     ?     ?     ?     ?  
47  1  4  N  .  HOH  A  130  .  ?        ?     ?     ?     ?     ?  
48  1  4  N  .  HOH  A  131  .  ?        ?     ?     ?     ?     ?  
49  1  4  N  .  HOH  A  135  .  ?        ?     ?     ?     ?     ?  
50  1  4  N  .  HOH  A  136  .  ?        ?     ?     ?     ?     ?  
51  1  4  N  .  HOH  A  139  .  ?        ?     ?     ?     ?     ?  
52  1  4  N  .  HOH  A  140  .  ?        ?     ?     ?     ?     ?  
53  1  4  N  .  HOH  A  141  .  ?        ?     ?     ?     ?     ?  
54  1  4  N  .  HOH  A  142  .  ?        ?     ?     ?     ?     ?  
55  1  4  N  .  HOH  A  143  .  ?        ?     ?     ?     ?     ?  
56  1  4  N  .  HOH  A  145  .  ?        ?     1     ?     ?     ?  
57  1  4  N  .  HOH  A  146  .  ?        ?     1     ?     ?     ?  
58  1  4  O  .  HOH  B  110  .  ?        ?     ?     ?     ?     ?  
59  1  4  O  .  HOH  B  111  .  ?        ?     ?     ?     ?     ?  
60  1  4  O  .  HOH  B  115  .  ?        ?     ?     ?     ?     ?  
61  1  4  O  .  HOH  B  120  .  ?        ?     ?     ?     ?     ?  
62  1  4  O  .  HOH  B  125  .  ?        ?     ?     ?     ?     ?  
63  1  4  O  .  HOH  B  127  .  ?        ?     ?     ?     ?     ?  
64  1  4  O  .  HOH  B  132  .  ?        ?     ?     ?     ?     ?  
65  1  4  O  .  HOH  B  133  .  ?        ?     ?     ?     ?     ?  
66  1  4  O  .  HOH  B  134  .  ?        ?     ?     ?     ?     ?  
67  1  4  O  .  HOH  B  137  .  ?        ?     ?     ?     ?     ?  
68  1  4  O  .  HOH  B  138  .  ?        ?     ?     ?     ?     ?  
#
loop_
_pdbx_vrpt_model_instance_geometry.ordinal
_pdbx_vrpt_model_instance_geometry.instance_id
_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    12  25.600    18  1.56    28  4.49  molprobity  1.000  
 2   2    11  26.700    25  1.03    39  2.37  molprobity  1.000  
 3   3    12  20.970    22  0.99    34  2.27  molprobity  1.000  
 4   4    11  18.470    24  1.12    37  2.78  molprobity  1.000  
 5   5    11  24.140    21  0.96    32  2.58  molprobity  1.000  
 6   6    12  22.880    24  1.13    35  1.56  molprobity  1.000  
 7   7     9  24.380    17  0.53    27  1.85  molprobity  0.500  
 8   8    11  26.380    25  0.60    39  1.37  molprobity  0.500  
 9   9    12  20.790    22  0.87    34  1.88  molprobity  0.500  
10  10    11  18.130    24  0.83    37  2.46  molprobity  0.500  
11  11    11  22.380    21  0.77    32  1.69  molprobity  0.500  
12  12    12  21.260    24  0.55    35  1.13  molprobity  0.500  
13  13     ?  16.150     ?     ?     ?     ?  ?           0.500  
14  14     ?  16.760     ?     ?     ?     ?  ?           0.500  
15  15     ?  20.460     ?     ?     ?     ?  ?           0.330  
16  16     ?  15.560     ?     ?     ?     ?  ?           0.330  
17  17    20  18.240    32  0.95    41  1.31  mogul       0.500  
18  18    20  15.440    32  0.83    41  1.06  mogul       0.500  
19  19    20  16.940    32  0.74    41  1.13  mogul       0.500  
20  20    20  19.670    32  0.92    41  1.43  mogul       1.000  
21  21     ?  21.050     ?     ?     ?     ?  ?           0.170  
22  22     ?  12.560     ?     ?     ?     ?  ?           0.170  
23  23    20  19.620    32  0.91    41  1.08  mogul       0.500  
24  24     ?  27.100     ?     ?     ?     ?  ?           1.000  
25  25     ?  31.820     ?     ?     ?     ?  ?           1.000  
26  26     ?  26.940     ?     ?     ?     ?  ?           1.000  
27  27     ?  24.100     ?     ?     ?     ?  ?           1.000  
28  28     ?  32.730     ?     ?     ?     ?  ?           1.000  
29  29     ?  20.540     ?     ?     ?     ?  ?           1.000  
30  30     ?  23.910     ?     ?     ?     ?  ?           1.000  
31  31     ?  47.400     ?     ?     ?     ?  ?           1.000  
32  32     ?  26.030     ?     ?     ?     ?  ?           1.000  
33  33     ?  25.580     ?     ?     ?     ?  ?           1.000  
34  34     ?  39.360     ?     ?     ?     ?  ?           1.000  
35  35     ?  40.640     ?     ?     ?     ?  ?           1.000  
36  36     ?  47.770     ?     ?     ?     ?  ?           1.000  
37  37     ?  47.360     ?     ?     ?     ?  ?           1.000  
38  38     ?  34.860     ?     ?     ?     ?  ?           1.000  
39  39     ?  39.130     ?     ?     ?     ?  ?           1.000  
40  40     ?  42.720     ?     ?     ?     ?  ?           1.000  
41  41     ?  29.060     ?     ?     ?     ?  ?           1.000  
42  42     ?  50.620     ?     ?     ?     ?  ?           1.000  
43  43     ?  44.930     ?     ?     ?     ?  ?           1.000  
44  44     ?  39.800     ?     ?     ?     ?  ?           1.000  
45  45     ?  26.660     ?     ?     ?     ?  ?           1.000  
46  46     ?  24.950     ?     ?     ?     ?  ?           1.000  
47  47     ?  33.250     ?     ?     ?     ?  ?           1.000  
48  48     ?  44.680     ?     ?     ?     ?  ?           1.000  
49  49     ?  54.470     ?     ?     ?     ?  ?           1.000  
50  50     ?  52.400     ?     ?     ?     ?  ?           1.000  
51  51     ?  46.720     ?     ?     ?     ?  ?           1.000  
52  52     ?  41.080     ?     ?     ?     ?  ?           1.000  
53  53     ?  60.120     ?     ?     ?     ?  ?           1.000  
54  54     ?  47.090     ?     ?     ?     ?  ?           1.000  
55  55     ?  51.490     ?     ?     ?     ?  ?           1.000  
56  56     ?  39.470     ?     ?     ?     ?  ?           1.000  
57  57     ?  53.820     ?     ?     ?     ?  ?           1.000  
58  58     ?  37.040     ?     ?     ?     ?  ?           1.000  
59  59     ?  61.500     ?     ?     ?     ?  ?           1.000  
60  60     ?  30.890     ?     ?     ?     ?  ?           1.000  
61  61     ?  45.340     ?     ?     ?     ?  ?           1.000  
62  62     ?  49.300     ?     ?     ?     ?  ?           1.000  
63  63     ?  58.310     ?     ?     ?     ?  ?           1.000  
64  64     ?  53.010     ?     ?     ?     ?  ?           1.000  
65  65     ?  56.450     ?     ?     ?     ?  ?           1.000  
66  66     ?  47.390     ?     ?     ?     ?  ?           1.000  
67  67     ?  49.560     ?     ?     ?     ?  ?           1.000  
68  68     ?  58.180     ?     ?     ?     ?  ?           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  OP1  1  1.06  1.71  
2  17  H1A  2  0.83  1.79  
3  56  O    2  0.83  1.79  
4  57  O    1  1.06  1.71  
#
loop_
_pdbx_vrpt_instance_intra_angle_outliers.ordinal
_pdbx_vrpt_instance_intra_angle_outliers.instance_id
_pdbx_vrpt_instance_intra_angle_outliers.atom_1
_pdbx_vrpt_instance_intra_angle_outliers.atom_2
_pdbx_vrpt_instance_intra_angle_outliers.atom_3
_pdbx_vrpt_instance_intra_angle_outliers.obs
_pdbx_vrpt_instance_intra_angle_outliers.mean
_pdbx_vrpt_instance_intra_angle_outliers.stdev
_pdbx_vrpt_instance_intra_angle_outliers.Z
_pdbx_vrpt_instance_intra_angle_outliers.link
 1   1  C4     C5     C6     114.415  117.400  0.500   -5.97  ?     
 2   1  C5     C6     N1     125.401  121.000  0.500    8.80  ?     
 3   1  N1     C2     O2     113.092  118.900  0.600   -9.68  ?     
 4   1  N3     C2     O2     128.609  121.900  0.700    9.59  ?     
 5   1  "O4'"  "C1'"  N1     100.668  108.000  0.700  -10.47  ?     
 6   2  N1     C6     O6     115.437  119.900  0.600   -7.44  ?     
 7   3  "C3'"  "C2'"  "C1'"   96.103  102.500  1.200   -5.33  ?     
 8   3  "O4'"  "C1'"  N1     102.804  108.000  0.700   -7.42  ?     
 9   4  N9     "C1'"  "C2'"  122.743  112.600  1.900    5.34  ?     
10   4  "O4'"  "C1'"  N9      98.528  108.000  0.700  -13.53  ?     
11   5  "O4'"  "C1'"  N1     100.778  108.000  0.700  -10.32  ?     
12   7  P      "O3'"  "C3'"  126.934  119.700  1.200    6.03  Y     
13   9  P      "O3'"  "C3'"  128.263  119.700  1.200    7.14  Y     
14  10  N9     "C1'"  "C2'"  124.662  112.600  1.900    6.35  ?     
15  10  "O4'"  "C1'"  N9      99.571  108.000  0.700  -12.04  ?     
16  11  "O4'"  "C1'"  N1     103.398  108.000  0.700   -6.58  ?     
#
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  17  C1Q  N13  1.46  1.42   3038  0.02   2.07  0.00  
2  17  C1R  C1Q  1.34  1.39  10000  0.02  -2.27  0.00  
3  23  C1R  C1Q  1.35  1.39  10000  0.02  -2.10  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  17  C1B  C1C  C1D  116.84  120.19  10000  1.52  -2.20  0.00  
 2  17  C1E  C1F  N12  117.24  121.68    223  1.45  -3.06  0.02  
 3  17  C1I  C1H  C1G  117.93  120.40  10000  1.22  -2.02  0.00  
 4  17  C1U  C1T  N13  116.40  121.68    223  1.45  -3.64  0.81  
 5  18  C1E  C1F  N12  116.99  121.68    223  1.45  -3.23  0.22  
 6  18  C1V  C1U  C1T  126.05  121.69    803  2.05   2.12  0.17  
 7  19  C1E  C1F  N12  116.80  121.68    223  1.45  -3.37  0.42  
 8  19  C1U  C1T  N13  117.71  121.68    223  1.45  -2.74  0.01  
 9  19  C1V  C1U  C1T  125.95  121.69    803  2.05   2.07  0.07  
10  19  C1X  C1Y  N14  120.13  123.43  10000  1.63  -2.02  0.00  
11  20  C1E  C1F  N12  116.77  121.68    223  1.45  -3.39  0.45  
12  20  C1I  C1H  C1G  116.14  120.40  10000  1.22  -3.49  0.00  
13  20  C1H  C1I  C1J  124.46  121.03  10000  1.38   2.50  0.00  
14  20  C1P  C1O  C1N  123.85  121.03  10000  1.38   2.05  0.00  
15  20  C1O  C1P  C1Q  116.69  120.40  10000  1.22  -3.03  0.01  
16  20  C1U  C1T  N13  116.95  121.68    223  1.45  -3.26  0.27  
17  23  C1E  C1F  N12  117.39  121.68    223  1.45  -2.96  0.17  
18  23  C1U  C1T  N13  117.39  121.68    223  1.45  -2.96  0.17  
#
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  17  C1H  C1G  N12  C1F  -106.08   63.64  5822  21.12  1.79  0.12  
 2  17  C1L  C1G  N12  C1F    78.38   63.52  5822  19.44  1.46  0.12  
 3  17  C1P  C1Q  N13  C1T  -114.81   63.70  5822  27.98  1.18  0.41  
 4  17  C1R  C1Q  N13  C1T    70.20   63.51  5822  25.48  0.12  0.26  
 5  17  N11  C1E  C1F  N12     0.11  154.51   363  50.16  0.06  4.13  
 6  17  N13  C1T  C1U  N14     2.08  152.54   363  50.16  0.06  4.96  
 7  18  C1H  C1G  N12  C1F  -109.51   63.67  5822  23.67  1.64  0.17  
 8  18  C1L  C1G  N12  C1F    67.95   63.50  5822  27.33  0.69  0.46  
 9  18  C1P  C1Q  N13  C1T    64.98   63.50  5822  29.87  0.22  0.81  
10  18  C1R  C1Q  N13  C1T  -113.45   63.69  5822  26.84  0.18  0.33  
11  18  N11  C1E  C1F  N12     0.91  153.70   363  50.16  0.01  4.41  
12  18  C1D  C1E  C1F  N12  -180.00  156.19   403  48.43  0.16  4.96  
13  19  C1H  C1G  N12  C1F  -103.73   63.63  5822  19.52  1.45  0.12  
14  19  C1L  C1G  N12  C1F    78.38   63.52  5822  19.44  1.46  0.12  
15  19  C1P  C1Q  N13  C1T    81.35   63.53  5822  17.67  0.98  0.10  
16  19  C1R  C1Q  N13  C1T  -105.70   63.64  5822  20.85  2.17  0.12  
17  19  N11  C1E  C1F  N12    -0.22  154.39   363  50.16  0.17  4.13  
18  19  C1D  C1E  C1F  N12   179.90  156.09   403  48.43  0.06  4.96  
19  19  N13  C1T  C1U  N14    -2.43  152.19   363  50.16  0.29  4.96  
20  20  C1H  C1G  N12  C1F  -110.60   63.67  5822  24.52  1.51  0.21  
21  20  C1L  C1G  N12  C1F    68.47   63.50  5822  26.90  1.21  0.40  
22  20  C1P  C1Q  N13  C1T  -112.65   63.69  5822  26.18  0.54  0.31  
23  20  C1R  C1Q  N13  C1T    69.87   63.51  5822  25.75  0.45  0.26  
24  20  N11  C1E  C1F  N12    -0.18  154.44   363  50.16  0.13  4.13  
25  20  N13  C1T  C1U  N14     0.06  154.55   363  50.16  0.02  4.13  
26  20  N13  C1T  C1U  C1V  -179.43  155.62   403  48.43  0.03  4.96  
27  23  C1H  C1G  N12  C1F  -119.73   63.74  5822  32.23  0.13  1.17  
28  23  C1L  C1G  N12  C1F    58.79   63.51  5822  35.32  0.03  2.56  
29  23  C1P  C1Q  N13  C1T  -113.09   63.69  5822  26.54  0.54  0.33  
30  23  C1R  C1Q  N13  C1T    67.10   63.50  5822  28.05  0.16  0.55  
31  23  N11  C1E  C1F  N12     0.75  153.87   363  50.16  0.17  4.41  
32  23  C1D  C1E  C1F  N12   179.88  156.07   403  48.43  0.05  4.96  
33  23  N13  C1T  C1U  N14     0.40  154.21   363  50.16  0.36  4.41  
34  23  N13  C1T  C1U  C1V   179.68  155.87   403  48.43  0.15  4.96  
#
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  16  0.879  0.128   0.211  
 2   2  22  0.902  0.104  -0.031  
 3   3  20  0.939  0.092  -0.342  
 4   4  21  0.966  0.080  -0.529  
 5   5  19  0.902  0.114   0.006  
 6   6  22  0.911  0.099  -0.126  
 7   7  15  0.710  0.218   1.531  
 8   8  22  0.874  0.166   1.153  
 9   9  20  0.862  0.159   0.781  
10  10  21  0.901  0.155   0.570  
11  11  19  0.895  0.186   1.062  
12  12  22  0.938  0.123   0.332  
13  13   1  0.997  0.030       ?  
14  14   1  0.993  0.052       ?  
15  15   1  0.996  0.017       ?  
16  16   1  0.998  0.026       ?  
17  17  29  0.910  0.158       ?  
18  18  29  0.913  0.135       ?  
19  19  29  0.957  0.119       ?  
20  20  29  0.932  0.087       ?  
21  21   1  0.996  0.083       ?  
22  22   1  0.990  0.028       ?  
23  23  29  0.836  0.190       ?  
24  24   1  0.934  0.152       ?  
25  25   1  0.959  0.126       ?  
26  26   1  0.960  0.101       ?  
27  27   1  0.947  0.109       ?  
28  28   1  0.920  0.124       ?  
29  29   1  0.916  0.102       ?  
30  30   1  0.924  0.108       ?  
31  31   1  0.830  0.125       ?  
32  32   1  0.918  0.114       ?  
33  33   1  0.966  0.134       ?  
34  34   1  0.876  0.189       ?  
35  35   1  0.649  0.145       ?  
36  36   1  0.855  0.117       ?  
37  37   1  0.848  0.298       ?  
38  38   1  0.921  0.105       ?  
39  39   1  0.863  0.112       ?  
40  40   1  0.682  0.162       ?  
41  41   1  0.883  0.113       ?  
42  42   1  0.806  0.206       ?  
43  43   1  0.826  0.093       ?  
44  44   1  0.818  0.197       ?  
45  45   1  0.962  0.081       ?  
46  46   1  0.934  0.180       ?  
47  47   1  0.898  0.207       ?  
48  48   1  0.542  0.200       ?  
49  49   1  0.318  0.635       ?  
50  50   1  0.789  0.157       ?  
51  51   1  0.796  0.195       ?  
52  52   1  0.919  0.243       ?  
53  53   1  0.694  0.758       ?  
54  54   1  0.828  0.111       ?  
55  55   1  0.739  0.317       ?  
56  56   1  0.672  0.264       ?  
57  57   1  0.675  0.318       ?  
58  58   1  0.524  0.255       ?  
59  59   1  0.514  0.273       ?  
60  60   1  0.882  0.146       ?  
61  61   1  0.632  0.213       ?  
62  62   1  0.651  0.153       ?  
63  63   1  0.032  0.348       ?  
64  64   1  0.384  0.304       ?  
65  65   1  0.630  0.237       ?  
66  66   1  0.863  0.104       ?  
67  67   1  0.540  0.261       ?  
68  68   1  0.784  0.128       ?  
#
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                                                                  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  
##
