data_3C3G

_pdbx_vrpt_database.id    PDB
_pdbx_vrpt_database.code  3C3G
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   x-ray
#
_pdbx_vrpt_summary.entry_id                    3C3G
_pdbx_vrpt_summary.PDB_deposition_date         2008-01-28
_pdbx_vrpt_summary.PDB_revision_number         3
_pdbx_vrpt_summary.PDB_revision_date           2023-11-15
_pdbx_vrpt_summary.report_creation_date        2023-11-05:07:08
_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      "alpha/beta peptide with the GCN4-pLI side chain sequence on an (alpha-alpha-beta) backbone"  
2  non-polymer  GLYCEROL  
3  water        water  
#
loop_
_pdbx_vrpt_asym.label_asym_id
_pdbx_vrpt_asym.entity_id
A  1  
B  2  
C  3  
#
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   27.82  141614     ?     ?  
 2  2  1   15.77    6793  1.80  1.80  
 3  1  2  100.00  138981     ?     ?  
 4  2  2  100.00    6697  1.80  1.80  
 5  1  3   19.31  138945     ?     ?  
 6  2  3    7.03    6696  1.80  1.80  
 7  1  4  100.00  127900     ?     ?  
 8  2  4  100.00    5850  1.80  1.80  
 9  1  5   27.11  130704     ?     ?  
10  2  5    9.20    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   20.79  
4  6  3  A  1  1  A    8.14  
5  7  4  A  1  1  A  100.00  
6  8  4  A  1  1  A  100.00  
#
_pdbx_vrpt_summary_entity_geometry.ordinal          1
_pdbx_vrpt_summary_entity_geometry.PDB_model_num    1
_pdbx_vrpt_summary_entity_geometry.entity_id        1
_pdbx_vrpt_summary_entity_geometry.label_asym_id    A
_pdbx_vrpt_summary_entity_geometry.auth_asym_id     A
_pdbx_vrpt_summary_entity_geometry.angles_RMSZ      0.79
_pdbx_vrpt_summary_entity_geometry.bonds_RMSZ       0.67
_pdbx_vrpt_summary_entity_geometry.num_bonds_RMSZ   158
_pdbx_vrpt_summary_entity_geometry.num_angles_RMSZ  195
#
_pdbx_vrpt_summary_geometry.ordinal                        1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers  0.00
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers       5.88
_pdbx_vrpt_summary_geometry.clashscore                     9.90
_pdbx_vrpt_summary_geometry.num_H_reduce                   242
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                 158
_pdbx_vrpt_summary_geometry.bonds_RMSZ                     0.67
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                195
_pdbx_vrpt_summary_geometry.angles_RMSZ                    0.79
#
_pdbx_vrpt_summary_diffraction.exp_method                x-ray
_pdbx_vrpt_summary_diffraction.ordinal                   1
_pdbx_vrpt_summary_diffraction.Babinet_b                 63.780
_pdbx_vrpt_summary_diffraction.bulk_solvent_b            65.410
_pdbx_vrpt_summary_diffraction.Wilson_B_estimate         18.825
_pdbx_vrpt_summary_diffraction.I_over_sigma              3.81(1.80A)
_pdbx_vrpt_summary_diffraction.num_miller_indices        3491
_pdbx_vrpt_summary_diffraction.Babinet_k                 0.308
_pdbx_vrpt_summary_diffraction.bulk_solvent_k            0.405
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean     0.480
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean    0.315
_pdbx_vrpt_summary_diffraction.Fo_Fc_correlation         0.951
_pdbx_vrpt_summary_diffraction.DCC_R                     0.21
_pdbx_vrpt_summary_diffraction.DCC_Rfree                 0.26
_pdbx_vrpt_summary_diffraction.EDS_R                     0.21
_pdbx_vrpt_summary_diffraction.EDS_res_high              1.80
_pdbx_vrpt_summary_diffraction.EDS_res_low               23.45
_pdbx_vrpt_summary_diffraction.Wilson_B_aniso            "[17.485,17.485,21.896,0.000,0.000,0.000]"
_pdbx_vrpt_summary_diffraction.data_anisotropy           0.233
_pdbx_vrpt_summary_diffraction.trans_NCS_details         "The analyses of the Patterson function reveals a significant off-origin peak that is 33.62 % of the origin peak, indicating pseudo-translational symmetry.  The chance of finding a peak of this or larger height by random in a structure without pseudo-translational symmetry is equal to 7.7633e-04. The detected translational NCS is most likely also responsible for the elevated intensity ratio.  See the relevant section of the logfile for more details."
_pdbx_vrpt_summary_diffraction.B_factor_type             FULL
_pdbx_vrpt_summary_diffraction.acentric_outliers         1
_pdbx_vrpt_summary_diffraction.centric_outliers          2
_pdbx_vrpt_summary_diffraction.data_completeness         98.50
_pdbx_vrpt_summary_diffraction.number_reflns_R_free      152
_pdbx_vrpt_summary_diffraction.percent_free_reflections  4.35
_pdbx_vrpt_summary_diffraction.percent_RSRZ_outliers     0.00
_pdbx_vrpt_summary_diffraction.PDB_resolution_high       1.80
_pdbx_vrpt_summary_diffraction.PDB_resolution_low        23.45
_pdbx_vrpt_summary_diffraction.PDB_R                     0.21
_pdbx_vrpt_summary_diffraction.PDB_Rfree                 0.24
#
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_plane_outliers
_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  HMR  A   1  .  ?        ?     ?     ?     1     5  
 2  1  1  A   2  MET  A   2  .  ?        ?     ?     ?     ?     ?  
 3  1  1  A   3  LYS  A   3  .  ?        ?     ?     ?     ?     ?  
 4  1  1  A   4  B3Q  A   4  .  ?        ?     2     1     1     1  
 5  1  1  A   5  ILE  A   5  .  ?        ?     ?     ?     ?     ?  
 6  1  1  A   6  GLU  A   6  .  ?        ?     ?     ?     ?     ?  
 7  1  1  A   7  B3D  A   7  .  ?        ?     2     ?     1     6  
 8  1  1  A   8  LYS  A   8  .  ?        ?     ?     ?     ?     ?  
 9  1  1  A   9  LEU  A   9  .  ?        ?     ?     ?     ?     ?  
10  1  1  A  10  B3E  A  10  .  ?        ?     2     1     2     2  
11  1  1  A  11  GLU  A  11  .  ?        ?     ?     ?     ?     ?  
12  1  1  A  12  ILE  A  12  .  ?        ?     ?     ?     ?     ?  
13  1  1  A  13  B3L  A  13  .  ?        ?     3     ?     2     1  
14  1  1  A  14  SER  A  14  A  ?        ?     ?     ?     ?     ?  
15  1  1  A  14  SER  A  14  B  ?        ?     ?     ?     ?     ?  
16  1  1  A  15  LYS  A  15  .  ?        3     ?     ?     ?     ?  
17  1  1  A  16  B3L  A  16  .  ?        ?     2     ?     ?     1  
18  1  1  A  17  TYR  A  17  .  ?        ?     ?     ?     ?     ?  
19  1  1  A  18  HIS  A  18  .  ?        2     1     ?     ?     ?  
20  1  1  A  19  BIL  A  19  .  ?        ?     ?     1     ?     1  
21  1  1  A  20  GLU  A  20  .  ?        ?     ?     ?     ?     ?  
22  1  1  A  21  ASN  A  21  .  ?        ?     ?     ?     ?     ?  
23  1  1  A  22  B3E  A  22  .  ?        ?     2     2     1     5  
24  1  1  A  23  LEU  A  23  .  ?        ?     ?     ?     ?     ?  
25  1  1  A  24  ALA  A  24  .  ?        ?     1     ?     ?     ?  
26  1  1  A  25  HMR  A  25  .  ?        ?     ?     1     2     3  
27  1  1  A  26  ILE  A  26  .  ?        ?     ?     ?     ?     ?  
28  1  1  A  27  LYS  A  27  .  ?        ?     ?     ?     ?     ?  
29  1  1  A  28  B3K  A  28  .  ?        ?     2     ?     1     1  
30  1  1  A  29  LEU  A  29  .  ?        ?     ?     ?     ?     ?  
31  1  1  A  30  LEU  A  30  .  ?        ?     1     ?     ?     ?  
32  1  1  A  31  BAL  A  31  .  ?        ?     ?     ?     ?     ?  
33  1  2  B   .  GOL  A  34  .  ?        5     ?     ?     ?     4  
34  1  3  C   .  HOH  A  35  .  ?        ?     ?     ?     ?     ?  
35  1  3  C   .  HOH  A  36  .  ?        ?     ?     ?     ?     ?  
36  1  3  C   .  HOH  A  37  .  ?        ?     ?     ?     ?     ?  
37  1  3  C   .  HOH  A  38  .  ?        ?     ?     ?     ?     ?  
38  1  3  C   .  HOH  A  39  .  ?        ?     ?     ?     ?     ?  
39  1  3  C   .  HOH  A  40  .  ?        ?     ?     ?     ?     ?  
40  1  3  C   .  HOH  A  41  .  ?        ?     ?     ?     ?     ?  
41  1  3  C   .  HOH  A  42  .  ?        ?     ?     ?     ?     ?  
42  1  3  C   .  HOH  A  43  .  ?        ?     ?     ?     ?     ?  
43  1  3  C   .  HOH  A  44  .  ?        ?     ?     ?     ?     ?  
44  1  3  C   .  HOH  A  45  .  ?        ?     ?     ?     ?     ?  
45  1  3  C   .  HOH  A  46  .  ?        ?     ?     ?     ?     ?  
46  1  3  C   .  HOH  A  47  .  ?        ?     ?     ?     ?     ?  
47  1  3  C   .  HOH  A  48  .  ?        ?     ?     ?     ?     ?  
48  1  3  C   .  HOH  A  49  .  ?        ?     ?     ?     ?     ?  
49  1  3  C   .  HOH  A  50  .  ?        ?     ?     ?     ?     ?  
50  1  3  C   .  HOH  A  51  .  ?        ?     ?     ?     ?     ?  
51  1  3  C   .  HOH  A  52  .  ?        ?     ?     ?     ?     ?  
52  1  3  C   .  HOH  A  53  .  ?        ?     ?     ?     ?     ?  
53  1  3  C   .  HOH  A  54  .  ?        ?     ?     ?     ?     ?  
54  1  3  C   .  HOH  A  55  .  ?        ?     ?     ?     ?     ?  
55  1  3  C   .  HOH  A  56  .  ?        ?     ?     ?     ?     ?  
56  1  3  C   .  HOH  A  57  .  ?        ?     ?     ?     ?     ?  
57  1  3  C   .  HOH  A  58  .  ?        ?     ?     ?     ?     ?  
58  1  3  C   .  HOH  A  59  .  ?        ?     ?     ?     ?     ?  
59  1  3  C   .  HOH  A  60  .  ?        ?     ?     ?     ?     ?  
60  1  3  C   .  HOH  A  61  .  ?        ?     ?     ?     ?     ?  
61  1  3  C   .  HOH  A  62  .  ?        ?     ?     ?     ?     ?  
62  1  3  C   .  HOH  A  63  .  ?        ?     ?     ?     ?     ?  
63  1  3  C   .  HOH  A  64  .  ?        ?     ?     ?     ?     ?  
64  1  3  C   .  HOH  A  65  .  ?        ?     ?     ?     ?     ?  
65  1  3  C   .  HOH  A  66  .  ?        ?     ?     ?     ?     ?  
66  1  3  C   .  HOH  A  67  .  ?        ?     ?     ?     ?     ?  
67  1  3  C   .  HOH  A  68  .  ?        ?     ?     ?     ?     ?  
68  1  3  C   .  HOH  A  69  .  ?        ?     ?     ?     ?     ?  
69  1  3  C   .  HOH  A  70  .  ?        ?     ?     ?     ?     ?  
70  1  3  C   .  HOH  A  71  .  ?        ?     ?     ?     ?     ?  
71  1  3  C   .  HOH  A  72  .  ?        ?     ?     ?     ?     ?  
72  1  3  C   .  HOH  A  73  .  ?        ?     ?     ?     ?     ?  
73  1  3  C   .  HOH  A  74  .  ?        ?     ?     ?     ?     ?  
74  1  3  C   .  HOH  A  75  .  ?        ?     ?     ?     ?     ?  
75  1  3  C   .  HOH  A  76  .  ?        ?     ?     ?     ?     ?  
76  1  3  C   .  HOH  A  77  .  ?        ?     ?     ?     ?     ?  
77  1  3  C   .  HOH  A  78  .  ?        ?     ?     ?     ?     ?  
78  1  3  C   .  HOH  A  79  .  ?        ?     ?     ?     ?     ?  
79  1  3  C   .  HOH  A  80  .  ?        ?     ?     ?     ?     ?  
80  1  3  C   .  HOH  A  81  .  ?        ?     ?     ?     ?     ?  
81  1  3  C   .  HOH  A  82  .  ?        ?     ?     ?     ?     ?  
82  1  3  C   .  HOH  A  83  .  ?        ?     ?     ?     ?     ?  
#
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  ?            ?      ?  ?           4  39.560     8  0.61     7  1.15  mogul       1.000  
 2   2  OUTLIER  -69.6  -31.4  Favored     9  36.240     8  0.49    10  0.74  molprobity  1.000  
 3   3  ?        -78.7  -54.0  Favored     2  32.190     4  0.32     4  0.27  molprobity  1.000  
 4   4  ?            ?      ?  ?           ?  28.630     5  1.19     5  1.41  mogul       1.000  
 5   5  mt       -55.8  -53.2  Favored    11  23.370     8  0.27    11  0.60  molprobity  1.000  
 6   6  ?        -65.9  -45.8  Favored     2  23.140     4  0.24     4  0.39  molprobity  1.000  
 7   7  ?            ?      ?  ?           2  24.480     8  1.05     6  1.67  mogul       1.000  
 8   8  mmtt     -64.3  -43.5  Favored    13  18.040     9  0.71    11  0.66  molprobity  1.000  
 9   9  mt       -71.9  -36.6  Favored    11  13.970     7  0.69     8  0.79  molprobity  1.000  
10  10  ?            ?      ?  ?           4  16.390     9  1.05     9  1.61  mogul       1.000  
11  11  mt-10    -62.2  -40.7  Favored     6  14.540     9  0.74    12  0.51  molprobity  1.000  
12  12  mt       -79.1  -42.6  Favored    11  10.100     7  0.50     8  0.36  molprobity  1.000  
13  13  ?            ?      ?  ?           9   9.570     8  0.60     7  1.93  mogul       1.000  
14  14  m        -60.2  -49.7  Favored     5  10.860     6  0.60     8  0.69  molprobity  1.000  
15  15  m        -60.2  -49.7  Favored     5  10.860     6  0.60     8  0.69  molprobity  1.000  
16  16  mmtt     -69.3  -40.3  Favored    13  12.150     8  0.79     8  1.00  molprobity  1.000  
17  17  ?            ?      ?  ?           9   9.360     8  0.45     7  0.86  mogul       1.000  
18  18  t80      -53.0  -59.3  Favored     9  12.060    13  0.83    18  0.97  molprobity  1.000  
19  19  m-70     -76.2  -44.4  Favored     7  13.070    10  0.38    12  0.69  molprobity  1.000  
20  20  ?            ?      ?  ?          12  12.310     7  1.09     5  0.95  mogul       1.000  
21  21  tt0      -52.5  -52.1  Favored     6  18.510     9  0.78    12  0.93  molprobity  1.000  
22  22  m-80     -89.1  -34.4  Favored     6  16.450     7  0.73     8  0.81  molprobity  1.000  
23  23  ?            ?      ?  ?           4  20.710     9  1.39     9  1.18  mogul       1.000  
24  24  mt       -61.4  -48.3  Favored    11  14.680     8  0.76    11  0.91  molprobity  1.000  
25  25  ?        -70.2  -37.3  Favored     5  17.830     4  1.31     4  0.69  molprobity  1.000  
26  26  ?            ?      ?  ?           8  26.400    11  0.78    10  1.59  mogul       1.000  
27  27  mt       -65.8  -51.9  Favored    11  18.490     8  0.46    11  0.46  molprobity  1.000  
28  28  ttpt     -66.2  -51.4  Favored    13  23.230     8  1.02     8  1.46  molprobity  1.000  
29  29  ?            ?      ?  ?           ?  23.140     5  0.81     5  1.21  mogul       1.000  
30  30  mt       -55.6  -40.1  Favored    11  25.110     8  0.44    11  0.82  molprobity  1.000  
31  31  mt       -89.8   -3.0  Favored    11  23.620     7  0.53     8  0.72  molprobity  1.000  
32  32  ?            ?      ?  ?           4  30.850     4  0.52     3  0.68  mogul       1.000  
33  33  ?            ?      ?  ?           8  38.260     5  0.45     5  0.70  mogul       1.000  
34  34  ?            ?      ?  ?           ?  15.730     ?     ?     ?     ?  ?           1.000  
35  35  ?            ?      ?  ?           ?  18.790     ?     ?     ?     ?  ?           1.000  
36  36  ?            ?      ?  ?           ?  19.500     ?     ?     ?     ?  ?           1.000  
37  37  ?            ?      ?  ?           ?  21.340     ?     ?     ?     ?  ?           1.000  
38  38  ?            ?      ?  ?           ?  21.250     ?     ?     ?     ?  ?           1.000  
39  39  ?            ?      ?  ?           ?  24.100     ?     ?     ?     ?  ?           1.000  
40  40  ?            ?      ?  ?           ?  19.230     ?     ?     ?     ?  ?           1.000  
41  41  ?            ?      ?  ?           ?  25.530     ?     ?     ?     ?  ?           1.000  
42  42  ?            ?      ?  ?           ?  26.290     ?     ?     ?     ?  ?           1.000  
43  43  ?            ?      ?  ?           ?  18.980     ?     ?     ?     ?  ?           1.000  
44  44  ?            ?      ?  ?           ?  28.380     ?     ?     ?     ?  ?           1.000  
45  45  ?            ?      ?  ?           ?  25.330     ?     ?     ?     ?  ?           1.000  
46  46  ?            ?      ?  ?           ?  29.050     ?     ?     ?     ?  ?           1.000  
47  47  ?            ?      ?  ?           ?  30.820     ?     ?     ?     ?  ?           1.000  
48  48  ?            ?      ?  ?           ?  25.470     ?     ?     ?     ?  ?           1.000  
49  49  ?            ?      ?  ?           ?  29.500     ?     ?     ?     ?  ?           1.000  
50  50  ?            ?      ?  ?           ?  28.490     ?     ?     ?     ?  ?           1.000  
51  51  ?            ?      ?  ?           ?  30.740     ?     ?     ?     ?  ?           1.000  
52  52  ?            ?      ?  ?           ?  34.770     ?     ?     ?     ?  ?           1.000  
53  53  ?            ?      ?  ?           ?  38.200     ?     ?     ?     ?  ?           1.000  
54  54  ?            ?      ?  ?           ?  39.990     ?     ?     ?     ?  ?           1.000  
55  55  ?            ?      ?  ?           ?  33.840     ?     ?     ?     ?  ?           1.000  
56  56  ?            ?      ?  ?           ?  37.570     ?     ?     ?     ?  ?           1.000  
57  57  ?            ?      ?  ?           ?  38.630     ?     ?     ?     ?  ?           1.000  
58  58  ?            ?      ?  ?           ?  22.570     ?     ?     ?     ?  ?           0.500  
59  59  ?            ?      ?  ?           ?  33.780     ?     ?     ?     ?  ?           1.000  
60  60  ?            ?      ?  ?           ?  38.490     ?     ?     ?     ?  ?           1.000  
61  61  ?            ?      ?  ?           ?  30.880     ?     ?     ?     ?  ?           1.000  
62  62  ?            ?      ?  ?           ?  45.200     ?     ?     ?     ?  ?           1.000  
63  63  ?            ?      ?  ?           ?  49.250     ?     ?     ?     ?  ?           1.000  
64  64  ?            ?      ?  ?           ?  44.210     ?     ?     ?     ?  ?           1.000  
65  65  ?            ?      ?  ?           ?  46.890     ?     ?     ?     ?  ?           1.000  
66  66  ?            ?      ?  ?           ?  26.150     ?     ?     ?     ?  ?           1.000  
67  67  ?            ?      ?  ?           ?  44.040     ?     ?     ?     ?  ?           1.000  
68  68  ?            ?      ?  ?           ?  39.550     ?     ?     ?     ?  ?           1.000  
69  69  ?            ?      ?  ?           ?  36.990     ?     ?     ?     ?  ?           1.000  
70  70  ?            ?      ?  ?           ?  36.030     ?     ?     ?     ?  ?           0.500  
71  71  ?            ?      ?  ?           ?  28.400     ?     ?     ?     ?  ?           1.000  
72  72  ?            ?      ?  ?           ?  43.640     ?     ?     ?     ?  ?           1.000  
73  73  ?            ?      ?  ?           ?  51.170     ?     ?     ?     ?  ?           1.000  
74  74  ?            ?      ?  ?           ?  40.340     ?     ?     ?     ?  ?           1.000  
75  75  ?            ?      ?  ?           ?  47.080     ?     ?     ?     ?  ?           1.000  
76  76  ?            ?      ?  ?           ?  45.760     ?     ?     ?     ?  ?           1.000  
77  77  ?            ?      ?  ?           ?  37.990     ?     ?     ?     ?  ?           1.000  
78  78  ?            ?      ?  ?           ?  53.480     ?     ?     ?     ?  ?           0.500  
79  79  ?            ?      ?  ?           ?  34.560     ?     ?     ?     ?  ?           1.000  
80  80  ?            ?      ?  ?           ?  47.400     ?     ?     ?     ?  ?           1.000  
81  81  ?            ?      ?  ?           ?  44.360     ?     ?     ?     ?  ?           1.000  
82  82  ?            ?      ?  ?           ?  43.580     ?     ?     ?     ?  ?           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  16  HZ3  1  0.72  1.54  
 2  16  HZ3  2  0.71  1.54  
 3  16  NZ   3  0.61  2.14  
 4  19  CD2  4  0.70  2.27  
 5  19  CG   5  0.47  2.50  
 6  33  H11  1  0.72  1.54  
 7  33  H32  2  0.71  1.54  
 8  33  H32  3  0.61  2.14  
 9  33  H2   4  0.70  2.27  
10  33  H2   5  0.47  2.50  
#
loop_
_pdbx_vrpt_instance_intra_plane_outliers.ordinal
_pdbx_vrpt_instance_intra_plane_outliers.instance_id
_pdbx_vrpt_instance_intra_plane_outliers.type
_pdbx_vrpt_instance_intra_plane_outliers.improper
_pdbx_vrpt_instance_intra_plane_outliers.omega
 1   4  mainchain  -17.72        ?  
 2   4  peptide         ?   147.29  
 3   7  mainchain  -17.86        ?  
 4   7  peptide         ?   143.87  
 5  10  mainchain  -16.86        ?  
 6  10  peptide         ?   147.00  
 7  13  mainchain  -15.94        ?  
 8  13  peptide         ?   148.99  
 9  13  peptide         ?   149.09  
10  17  mainchain  -17.79        ?  
11  17  peptide         ?   145.62  
12  19  peptide         ?   136.99  
13  23  mainchain  -18.78        ?  
14  23  peptide         ?   144.83  
15  25  peptide         ?   137.76  
16  29  mainchain  -17.57        ?  
17  29  peptide         ?   145.91  
18  31  peptide         ?  -137.09  
#
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   4  CA   N   1.43  1.49    68  0.03  -2.13  0.00  
2  10  CB   CA  1.50  1.53    41  0.01  -2.25  0.01  
3  20  CA   CB  1.49  1.53    40  0.01  -2.56  0.01  
4  23  CD   CE  1.57  1.50  3969  0.02   3.00  0.00  
5  23  OF2  CE  1.28  1.22  9832  0.03   2.02  0.00  
6  26  CA   CB  1.50  1.53    41  0.01  -2.10  0.01  
#
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    115.85  112.25    35  1.47   2.45  0.42  
 2   4  CB   CA  N    104.78  110.72    20  2.73  -2.18  0.81  
 3   7  CB   CA  CG   106.20  110.81    21  1.45  -3.19  1.90  
 4  10  OF2  CE  CD   114.92  123.08  3969  3.21  -2.54  0.00  
 5  10  OF1  CE  CD   124.43  114.03  3969  3.21   3.24  0.04  
 6  13  O    C   CB   119.46  125.43    73  2.91  -2.05  1.24  
 7  13  CA   CB  C    118.78  112.25    35  1.47   4.43  2.50  
 8  23  CD   CG  CA   117.39  112.74    21  2.10   2.21  1.27  
 9  26  NE   CZ  NH1  116.51  120.70    20  1.76  -2.38  0.95  
10  26  NH2  CZ  NE   125.61  119.19    20  2.31   2.78  2.18  
11  29  CG   CA  CB   109.38  112.07    27  1.23  -2.18  0.80  
#
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  N    CB  CC  CG     21.10  72.92    41  44.82  19.37  0.00  
 2   1  CA   CB  CC  CG   -102.90  47.12    40  13.51  18.50  0.00  
 3   1  C    CA  CB  N     108.88  55.00    59  11.38  12.63  0.00  
 4   1  C    CA  CB  CC   -126.21  51.97    42  11.81  33.36  0.00  
 5   1  CB   CC  CG  CD   -126.97  44.30   566   9.73   3.55  0.71  
 6   4  O    C   CB  CA     65.06  50.65    65  17.95   0.94  3.08  
 7   7  OE1  CD  CG  CA    -65.98  79.77   230  31.38   1.87  2.61  
 8   7  OE2  CD  CG  CA    113.34  79.74   230  29.95   2.11  2.17  
 9   7  N    CA  CG  CD    -89.44  39.68    42  21.00  18.71  0.00  
10   7  CB   CA  CG  CD    149.76  62.18    40  28.93  11.37  0.00  
11   7  N    CA  CB  C      85.25  66.15    59  29.88   0.29  3.39  
12   7  O    C   CB  CA     78.79  57.85    65  18.30   0.13  3.08  
13  10  N    CA  CB  C      83.07  67.35    59  31.36   2.47  3.39  
14  10  O    C   CB  CA     75.99  56.26    65  18.01   1.94  3.08  
15  13  O    C   CB  CA     80.24  58.67    65  18.56   1.32  3.08  
16  17  O    C   CB  CA     72.56  54.45    65  17.58   5.37  4.62  
17  20  O    C   CA  CB     65.42  50.83    65  17.88   1.30  3.08  
18  23  N    CA  CB  C      81.24  68.38    59  32.60   1.00  3.39  
19  23  CE   CD  CG  CA    138.11  41.91   513  17.72   1.40  2.53  
20  23  CG   CD  CE  OF2    49.25  46.38  3382  27.61   0.06  4.35  
21  23  CG   CD  CE  OF1  -130.64  46.67  3382  27.06   0.27  4.14  
22  23  O    C   CB  CA     68.84  52.56    65  17.47   4.72  4.62  
23  26  C    CA  CB  N      86.01  65.77    59  29.26   0.48  3.39  
24  26  NE   CD  CG  CC     86.56  61.32  3173  32.08   0.09  2.36  
25  26  O    C   CA  CB     76.38  56.48    65  18.03   1.55  3.08  
26  29  O    C   CB  CA     67.72  51.99    65  17.55   3.60  3.08  
27  33  O1   C1  C2  O2    -26.99  55.93   230  43.03   4.29  1.74  
28  33  O1   C1  C2  C3   -152.68  53.95   133  36.71   7.36  3.76  
29  33  C1   C2  C3  O3    -89.82  59.23   133  27.02   7.14  0.75  
30  33  O2   C2  C3  O3    144.00  71.06   230  24.20   8.95  0.43  
#
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  0.756  0.245       ?  
 2   2   8  0.793  0.149   0.798  
 3   3   5  0.880  0.177   0.450  
 4   4   6  0.824  0.179       ?  
 5   5   8  0.918  0.139   0.616  
 6   6   5  0.894  0.112  -0.414  
 7   7   9  0.868  0.171       ?  
 8   8   9  0.940  0.101  -0.656  
 9   9   8  0.950  0.127   0.331  
10  10  10  0.957  0.077       ?  
11  11   9  0.937  0.097  -0.626  
12  12   8  0.945  0.168   1.279  
13  13   9  0.979  0.099       ?  
14  14   9  0.978  0.087  -0.396  
15  15   9  0.978  0.087  -0.396  
16  16   9  0.979  0.093  -0.773  
17  17   9  0.952  0.134       ?  
18  18  12  0.962  0.074  -0.663  
19  19  10  0.948  0.093  -0.293  
20  20   9  0.969  0.148       ?  
21  21   9  0.896  0.145   0.052  
22  22   8  0.968  0.066  -0.806  
23  23  10  0.881  0.135       ?  
24  24   8  0.952  0.133   0.465  
25  25   5  0.882  0.104   0.041  
26  26  12  0.851  0.166       ?  
27  27   8  0.917  0.138   0.594  
28  28   9  0.871  0.169   0.333  
29  29   6  0.938  0.083       ?  
30  30   8  0.933  0.101  -0.251  
31  31   8  0.862  0.144   0.711  
32  32   5  0.769  0.298       ?  
33  33   6  0.749  0.324       ?  
34  34   1  0.982  0.107       ?  
35  35   1  0.903  0.121       ?  
36  36   1  0.979  0.098       ?  
37  37   1  0.969  0.140       ?  
38  38   1  0.973  0.104       ?  
39  39   1  0.957  0.111       ?  
40  40   1  0.920  0.113       ?  
41  41   1  0.944  0.098       ?  
42  42   1  0.966  0.088       ?  
43  43   1  0.964  0.072       ?  
44  44   1  0.907  0.217       ?  
45  45   1  0.964  0.159       ?  
46  46   1  0.958  0.252       ?  
47  47   1  0.943  0.104       ?  
48  48   1  0.964  0.074       ?  
49  49   1  0.917  0.149       ?  
50  50   1  0.889  0.131       ?  
51  51   1  0.876  0.188       ?  
52  52   1  0.834  0.380       ?  
53  53   1  0.825  0.149       ?  
54  54   1  0.862  0.076       ?  
55  55   1  0.936  0.084       ?  
56  56   1  0.966  0.102       ?  
57  57   1  0.756  0.137       ?  
58  58   1  0.828  0.355       ?  
59  59   1  0.919  0.155       ?  
60  60   1  0.906  0.413       ?  
61  61   1  0.901  0.106       ?  
62  62   1  0.812  0.233       ?  
63  63   1  0.716  0.134       ?  
64  64   1  0.843  0.195       ?  
65  65   1  0.823  0.152       ?  
66  66   1  0.949  0.107       ?  
67  67   1  0.781  0.250       ?  
68  68   1  0.806  0.099       ?  
69  69   1  0.895  0.164       ?  
70  70   1  0.918  0.146       ?  
71  71   1  0.735  0.162       ?  
72  72   1  0.926  0.207       ?  
73  73   1  0.714  0.270       ?  
74  74   1  0.909  0.174       ?  
75  75   1  0.828  0.138       ?  
76  76   1  0.897  0.227       ?  
77  77   1  0.910  0.115       ?  
78  78   1  0.886  0.114       ?  
79  79   1  0.894  0.109       ?  
80  80   1  0.695  0.199       ?  
81  81   1  0.849  0.118       ?  
82  82   1  0.879  0.297       ?  
#
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  
##
