data_1ALX

_pdbx_vrpt_database.id    PDB
_pdbx_vrpt_database.code  1ALX
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   x-ray
#
_pdbx_vrpt_summary.entry_id                    1ALX
_pdbx_vrpt_summary.PDB_deposition_date         1997-06-05
_pdbx_vrpt_summary.PDB_revision_number         9
_pdbx_vrpt_summary.PDB_revision_date           2023-11-15
_pdbx_vrpt_summary.report_creation_date        2023-11-05:03:20
_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      "GRAMICIDIN A"  
2  polymer      "GRAMICIDIN A"  
3  non-polymer  METHANOL  
#
loop_
_pdbx_vrpt_asym.label_asym_id
_pdbx_vrpt_asym.entity_id
A  1  
B  2  
C  3  
D  3  
E  3  
F  3  
G  3  
H  3  
I  3  
J  3  
K  3  
L  3  
M  3  
N  3  
O  3  
P  3  
Q  3  
R  3  
S  3  
T  3  
U  3  
V  3  
#
loop_
_pdbx_vrpt_percentile_list.id
_pdbx_vrpt_percentile_list.range
_pdbx_vrpt_percentile_list.exp_method
1  all  x-ray  
2  1.2  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    2.02  141614     ?     ?  
 2  2  1    0.39    1286  1.18  1.22  
 3  1  2    1.02  138981     ?     ?  
 4  2  2    0.08    1240  1.18  1.22  
 5  1  3  100.00  138945     ?     ?  
 6  2  3  100.00    1239  1.18  1.22  
 7  1  4  100.00  127900     ?     ?  
 8  2  4  100.00    1200  1.18  1.22  
 9  1  5   99.89  130704     ?     ?  
10  2  5   99.57    1223  1.18  1.22  
#
loop_
_pdbx_vrpt_percentile_entity_view.ordinal
_pdbx_vrpt_percentile_entity_view.conditions_id
_pdbx_vrpt_percentile_entity_view.type_id
_pdbx_vrpt_percentile_entity_view.label_asym_id
_pdbx_vrpt_percentile_entity_view.PDB_model_num
_pdbx_vrpt_percentile_entity_view.entity_id
_pdbx_vrpt_percentile_entity_view.auth_asym_id
_pdbx_vrpt_percentile_entity_view.rank
 1  3  2  A  1  1  A  100.00  
 2  4  2  A  1  1  A  100.00  
 3  5  3  A  1  1  A  100.00  
 4  6  3  A  1  1  A  100.00  
 5  7  4  A  1  1  A  100.00  
 6  8  4  A  1  1  A  100.00  
 7  3  2  B  1  2  B    0.22  
 8  4  2  B  1  2  B    0.00  
 9  5  3  B  1  2  B  100.00  
10  6  3  B  1  2  B  100.00  
11  7  4  B  1  2  B  100.00  
12  8  4  B  1  2  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  1.47  0.74  96  122  
2  1  2  B  B  1.43  0.83  78  100  
#
_pdbx_vrpt_summary_geometry.ordinal                        1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers  6.67
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers       0.00
_pdbx_vrpt_summary_geometry.clashscore                     39.59
_pdbx_vrpt_summary_geometry.num_H_reduce                   299
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                 174
_pdbx_vrpt_summary_geometry.bonds_RMSZ                     0.79
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                222
_pdbx_vrpt_summary_geometry.angles_RMSZ                    1.45
#
_pdbx_vrpt_summary_diffraction.exp_method                x-ray
_pdbx_vrpt_summary_diffraction.ordinal                   1
_pdbx_vrpt_summary_diffraction.Babinet_b                 104.948
_pdbx_vrpt_summary_diffraction.bulk_solvent_b            898.958
_pdbx_vrpt_summary_diffraction.Wilson_B_estimate         7.230
_pdbx_vrpt_summary_diffraction.I_over_sigma              32.69(1.20A)
_pdbx_vrpt_summary_diffraction.num_miller_indices        7726
_pdbx_vrpt_summary_diffraction.Babinet_k                 0.155
_pdbx_vrpt_summary_diffraction.bulk_solvent_k            1.716
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean     0.494
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean    0.325
_pdbx_vrpt_summary_diffraction.Fo_Fc_correlation         0.984
_pdbx_vrpt_summary_diffraction.twin_fraction             h,-k,-l:0.055
_pdbx_vrpt_summary_diffraction.DCC_R                     0.11
_pdbx_vrpt_summary_diffraction.DCC_Rfree                 0.12
_pdbx_vrpt_summary_diffraction.EDS_R                     0.11
_pdbx_vrpt_summary_diffraction.EDS_res_high              1.20
_pdbx_vrpt_summary_diffraction.EDS_res_low               20.16
_pdbx_vrpt_summary_diffraction.Wilson_B_aniso            "[7.468,8.006,6.297,0.000,0.762,0.000]"
_pdbx_vrpt_summary_diffraction.data_anisotropy           0.235
_pdbx_vrpt_summary_diffraction.trans_NCS_details         "The analyses of the Patterson function reveals a significant off-origin peak that is 21.09 % 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 7.5489e-03. 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         2
_pdbx_vrpt_summary_diffraction.centric_outliers          0
_pdbx_vrpt_summary_diffraction.data_completeness         99.90
_pdbx_vrpt_summary_diffraction.number_reflns_R_free      376
_pdbx_vrpt_summary_diffraction.percent_free_reflections  4.87
_pdbx_vrpt_summary_diffraction.percent_RSRZ_outliers     0.00
_pdbx_vrpt_summary_diffraction.PDB_resolution_high       1.20
_pdbx_vrpt_summary_diffraction.PDB_resolution_low        100.00
_pdbx_vrpt_summary_diffraction.PDB_R                     0.10
_pdbx_vrpt_summary_diffraction.PDB_Rfree                 0.17
#
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_symm_clashes
_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     ?     3     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  .  ?        3     ?     ?     ?  
 7  1  1  A   7  VAL  A    7  A  ?        ?     ?     ?     ?  
 8  1  1  A   7  VAL  A    7  B  ?        6     ?     ?     ?  
 9  1  1  A   8  DVA  A    8  .  ?        ?     ?     ?     ?  
10  1  1  A   9  TRP  A    9  .  ?        1     ?     ?     ?  
11  1  1  A  10  DLE  A   10  .  ?        ?     ?     ?     ?  
12  1  1  A  11  TYR  A   11  A  ?        6     ?     ?     ?  
13  1  1  A  11  TRP  A   11  B  ?        ?     ?     ?     ?  
14  1  1  A  12  DLE  A   12  .  ?        ?     ?     ?     ?  
15  1  1  A  13  TRP  A   13  .  ?        ?     ?     ?     ?  
16  1  1  A  14  DLE  A   14  .  ?        ?     ?     ?     ?  
17  1  1  A  15  TRP  A   15  .  ?        ?     ?     ?     ?  
18  1  1  A  16  ETA  A   16  A  ?        ?     ?     ?     1  
19  1  1  A  16  ETA  A   16  B  ?        ?     ?     ?     1  
20  1  1  A  16  ETA  A   16  C  ?        ?     ?     ?     ?  
21  1  2  B   1  FVA  B    1  .  ?        ?     ?     ?     ?  
22  1  2  B   2  GLY  B    2  .  ?        ?     ?     ?     ?  
23  1  2  B   3  ALA  B    3  .  ?        ?     ?     ?     ?  
24  1  2  B   4  DLE  B    4  .  ?        8     ?     ?     ?  
25  1  2  B   5  ALA  B    5  .  ?        ?     ?     ?     ?  
26  1  2  B   6  DVA  B    6  A  ?        3     ?     ?     ?  
27  1  2  B   6  DVA  B    6  B  ?        3     ?     ?     ?  
28  1  2  B   7  VAL  B    7  .  ?        1     ?     ?     ?  
29  1  2  B   8  DVA  B    8  A  ?        ?     ?     ?     ?  
30  1  2  B   8  DVA  B    8  B  ?        2     ?     ?     ?  
31  1  2  B   9  TRP  B    9  .  ?        1     ?     ?     ?  
32  1  2  B  10  DLE  B   10  A  ?        1     ?     ?     ?  
33  1  2  B  10  DLE  B   10  B  ?        ?     ?     ?     ?  
34  1  2  B  11  TRP  B   11  .  ?        ?     1     ?     ?  
35  1  2  B  12  DLE  B   12  .  ?        ?     ?     ?     ?  
36  1  2  B  13  TRP  B   13  .  ?        ?     ?     ?     ?  
37  1  2  B  14  DLE  B   14  .  ?        ?     ?     ?     ?  
38  1  2  B  15  TRP  B   15  .  ?        ?     ?     ?     ?  
39  1  2  B  16  ETA  B   16  A  ?        ?     ?     ?     ?  
40  1  2  B  16  ETA  B   16  B  ?        ?     ?     ?     ?  
41  1  2  B  16  ETA  B   16  C  ?        ?     ?     ?     1  
42  1  3  C   .  MOH  A  501  .  ?        ?     ?     ?     ?  
43  1  3  D   .  MOH  A  502  .  ?        ?     ?     ?     ?  
44  1  3  E   .  MOH  A  505  .  ?        1     ?     ?     ?  
45  1  3  F   .  MOH  A  506  .  ?        1     ?     ?     ?  
46  1  3  G   .  MOH  A  508  .  ?        ?     ?     ?     ?  
47  1  3  H   .  MOH  A  515  A  ?        1     ?     ?     ?  
48  1  3  H   .  MOH  A  515  B  ?        1     ?     ?     ?  
49  1  3  I   .  MOH  A  516  A  ?        1     ?     ?     ?  
50  1  3  I   .  MOH  A  516  C  ?        1     ?     ?     ?  
51  1  3  J   .  MOH  A  518  A  ?        1     ?     ?     ?  
52  1  3  J   .  MOH  A  518  B  ?        ?     ?     ?     ?  
53  1  3  K   .  MOH  A  519  A  ?        ?     1     ?     ?  
54  1  3  K   .  MOH  A  519  B  ?        ?     ?     ?     ?  
55  1  3  K   .  MOH  A  519  C  ?        1     ?     ?     ?  
56  1  3  K   .  MOH  A  519  D  ?        ?     ?     ?     ?  
57  1  3  L   .  MOH  B  503  A  ?        ?     ?     ?     ?  
58  1  3  L   .  MOH  B  503  B  ?        ?     ?     ?     ?  
59  1  3  M   .  MOH  B  504  .  ?        1     ?     ?     ?  
60  1  3  N   .  MOH  B  507  .  ?        ?     ?     ?     ?  
61  1  3  O   .  MOH  B  509  .  ?        ?     ?     ?     ?  
62  1  3  P   .  MOH  B  510  .  ?        5     ?     ?     ?  
63  1  3  Q   .  MOH  B  511  A  ?        1     ?     ?     ?  
64  1  3  R   .  MOH  B  512  A  ?        ?     ?     ?     ?  
65  1  3  R   .  MOH  B  512  B  ?        ?     ?     ?     ?  
66  1  3  S   .  MOH  B  513  A  ?        ?     ?     ?     ?  
67  1  3  S   .  MOH  B  513  B  ?        ?     ?     ?     ?  
68  1  3  T   .  MOH  B  514  A  ?        ?     ?     ?     ?  
69  1  3  T   .  MOH  B  514  B  ?        ?     ?     ?     ?  
70  1  3  U   .  MOH  B  517  A  ?        ?     ?     ?     ?  
71  1  3  U   .  MOH  B  517  B  ?        ?     ?     ?     ?  
72  1  3  V   .  MOH  B  520  A  ?        1     ?     ?     ?  
73  1  3  V   .  MOH  B  520  B  ?        1     ?     ?     ?  
74  1  3  V   .  MOH  B  520  C  ?        ?     ?     ?     ?  
75  1  3  V   .  MOH  B  520  D  ?        ?     ?     ?     ?  
76  1  3  V   .  MOH  B  520  E  ?        ?     ?     ?     ?  
#
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.cis_peptide
_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   9.700     7  0.73     8  2.07  mogul       1.000  
 2   2  ?        72.7  -154.3  Favored  ?        3   6.930     4  0.60     5  0.82  molprobity  1.000  
 3   3  ?      -135.6   135.1  Favored  ?        5   7.000     4  0.98     4  1.28  molprobity  1.000  
 4   4  ?           ?       ?  ?        ?       11   8.290     ?     ?     ?     ?  ?           1.000  
 5   5  ?      -158.9   142.0  Favored  ?        5   7.020     4  0.43     4  1.30  molprobity  1.000  
 6   6  ?           ?       ?  ?        ?        8   6.660     ?     ?     ?     ?  ?           1.000  
 7   7  p      -154.0   118.4  Allowed  ?        7   7.510     6  0.71     7  0.62  molprobity  1.000  
 8   8  p      -154.0   118.4  Allowed  ?        7   7.510     6  0.71     7  0.62  molprobity  1.000  
 9   9  ?           ?       ?  ?        ?        8   8.340     ?     ?     ?     ?  ?           1.000  
10  10  t90    -156.9   126.5  Favored  ?       10  10.930    15  0.77    20  1.42  molprobity  1.000  
11  11  ?           ?       ?  ?        ?       10   9.070     ?     ?     ?     ?  ?           1.000  
12  12  t80         ?       ?  ?        Y        9   6.660    12  0.48    15  1.53  molprobity  0.435  
13  13  t90         ?       ?  ?        Y        9   8.590    15  0.89    20  1.47  molprobity  0.593  
14  14  ?           ?       ?  ?        ?       10   5.760     ?     ?     ?     ?  ?           1.000  
15  15  t-105  -167.6    99.3  Allowed  ?       10   7.190    15  0.75    20  1.46  molprobity  1.000  
16  16  ?           ?       ?  ?        ?       10   6.360     ?     ?     ?     ?  ?           1.000  
17  17  t90    -153.6   102.5  Favored  ?       10  11.380    15  0.76    20  2.01  molprobity  1.000  
18  18  ?           ?       ?  ?        ?        ?   9.450     3  0.54     2  0.65  mogul       0.990  
19  19  ?           ?       ?  ?        ?        ?   9.450     3  0.45     2  0.77  mogul       0.990  
20  20  ?           ?       ?  ?        ?        ?   9.450     3  0.48     2  0.14  mogul       0.990  
21  21  ?           ?       ?  ?        ?       10   7.540     7  0.70     8  0.85  mogul       1.000  
22  22  ?        70.4  -138.2  Favored  ?        3   5.840     4  1.35     5  0.90  molprobity  1.000  
23  23  ?      -151.3   151.9  Favored  ?        5   6.780     4  1.11     4  1.42  molprobity  1.000  
24  24  ?           ?       ?  ?        ?       11   7.490     ?     ?     ?     ?  ?           1.000  
25  25  ?      -154.0   125.9  Favored  ?        5   7.500     4  0.54     4  1.63  molprobity  1.000  
26  26  ?           ?       ?  ?        ?        8  10.020     ?     ?     ?     ?  ?           1.000  
27  27  ?           ?       ?  ?        ?        8  10.020     ?     ?     ?     ?  ?           1.000  
28  28  p      -159.5    97.8  OUTLIER  ?        9   8.050     6  0.61     7  1.31  molprobity  1.000  
29  29  ?           ?       ?  ?        ?        8   7.050     ?     ?     ?     ?  ?           1.000  
30  30  ?           ?       ?  ?        ?        8   7.050     ?     ?     ?     ?  ?           1.000  
31  31  t90    -156.9   106.9  Favored  ?       10   6.260    15  0.86    20  1.40  molprobity  1.000  
32  32  ?           ?       ?  ?        ?       10   6.420     ?     ?     ?     ?  ?           1.000  
33  33  ?           ?       ?  ?        ?       10   6.420     ?     ?     ?     ?  ?           1.000  
34  34  t90    -167.0    98.0  Allowed  ?       10   9.060    15  0.91    20  1.51  molprobity  1.000  
35  35  ?           ?       ?  ?        ?       10   8.000     ?     ?     ?     ?  ?           1.000  
36  36  t-105  -159.8   109.5  Allowed  ?       10   7.180    15  0.71    20  1.22  molprobity  1.000  
37  37  ?           ?       ?  ?        ?       10   7.740     ?     ?     ?     ?  ?           1.000  
38  38  t-105  -157.9    84.7  Allowed  ?       10   8.380    15  0.72    20  1.66  molprobity  1.000  
39  39  ?           ?       ?  ?        ?        ?   8.810     3  0.33     2  0.40  mogul       0.990  
40  40  ?           ?       ?  ?        ?        ?   8.810     3  0.37     2  0.76  mogul       0.990  
41  41  ?           ?       ?  ?        ?        ?   8.810     3  0.52     2  0.94  mogul       0.990  
42  42  ?           ?       ?  ?        ?        ?  16.740     1  0.37     ?     ?  mogul       1.000  
43  43  ?           ?       ?  ?        ?        ?  12.320     1  0.50     ?     ?  mogul       1.000  
44  44  ?           ?       ?  ?        ?        ?  21.620     1  0.32     ?     ?  mogul       1.000  
45  45  ?           ?       ?  ?        ?        ?  31.940     1  0.36     ?     ?  mogul       1.000  
46  46  ?           ?       ?  ?        ?        ?  22.030     1  0.29     ?     ?  mogul       1.000  
47  47  ?           ?       ?  ?        ?        ?  14.810     1  0.25     ?     ?  mogul       1.000  
48  48  ?           ?       ?  ?        ?        ?  14.810     1  0.48     ?     ?  mogul       1.000  
49  49  ?           ?       ?  ?        ?        ?  12.480     1  0.01     ?     ?  mogul       1.000  
50  50  ?           ?       ?  ?        ?        ?  12.480     1  0.32     ?     ?  mogul       1.000  
51  51  ?           ?       ?  ?        ?        ?  26.490     1  0.30     ?     ?  mogul       1.000  
52  52  ?           ?       ?  ?        ?        ?  26.490     1  0.27     ?     ?  mogul       1.000  
53  53  ?           ?       ?  ?        ?        ?  16.010     1  0.28     ?     ?  mogul       1.000  
54  54  ?           ?       ?  ?        ?        ?  16.010     1  0.23     ?     ?  mogul       1.000  
55  55  ?           ?       ?  ?        ?        ?  16.010     1  0.39     ?     ?  mogul       1.000  
56  56  ?           ?       ?  ?        ?        ?  16.010     1  0.29     ?     ?  mogul       1.000  
57  57  ?           ?       ?  ?        ?        ?  20.500     1  0.33     ?     ?  mogul       1.000  
58  58  ?           ?       ?  ?        ?        ?  20.500     1  0.22     ?     ?  mogul       1.000  
59  59  ?           ?       ?  ?        ?        ?  21.030     1  0.33     ?     ?  mogul       1.000  
60  60  ?           ?       ?  ?        ?        ?  14.790     1  0.16     ?     ?  mogul       1.000  
61  61  ?           ?       ?  ?        ?        ?  32.670     1  0.35     ?     ?  mogul       1.000  
62  62  ?           ?       ?  ?        ?        ?   9.160     1  0.08     ?     ?  mogul       0.500  
63  63  ?           ?       ?  ?        ?        ?  26.690     1  0.28     ?     ?  mogul       0.440  
64  64  ?           ?       ?  ?        ?        ?  15.050     1  0.23     ?     ?  mogul       1.000  
65  65  ?           ?       ?  ?        ?        ?  15.050     1  0.19     ?     ?  mogul       1.000  
66  66  ?           ?       ?  ?        ?        ?  20.560     1  0.25     ?     ?  mogul       1.000  
67  67  ?           ?       ?  ?        ?        ?  20.560     1  0.25     ?     ?  mogul       1.000  
68  68  ?           ?       ?  ?        ?        ?  15.010     1  0.32     ?     ?  mogul       1.000  
69  69  ?           ?       ?  ?        ?        ?  15.010     1  0.18     ?     ?  mogul       1.000  
70  70  ?           ?       ?  ?        ?        ?  29.390     1  0.16     ?     ?  mogul       1.000  
71  71  ?           ?       ?  ?        ?        ?  29.390     1  0.35     ?     ?  mogul       1.000  
72  72  ?           ?       ?  ?        ?        ?  10.560     1  0.26     ?     ?  mogul       1.000  
73  73  ?           ?       ?  ?        ?        ?  10.560     1  0.23     ?     ?  mogul       1.000  
74  74  ?           ?       ?  ?        ?        ?  10.560     1  0.15     ?     ?  mogul       1.000  
75  75  ?           ?       ?  ?        ?        ?  10.560     1  0.08     ?     ?  mogul       1.000  
76  76  ?           ?       ?  ?        ?        ?  10.560     1  0.24     ?     ?  mogul       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   1  O1     1  0.48  2.32  
 2   6  HG22   2  0.81  1.63  
 3   6  C      3  0.48  2.44  
 4   6  C      4  0.43  2.97  
 5   8  HG13   2  0.81  1.63  
 6   8  HG13   3  0.48  2.44  
 7   8  CG2    5  0.65  2.27  
 8   8  HG23   6  0.59  1.83  
 9   8  HG23   7  0.42  2.19  
10   8  CG1    4  0.43  2.97  
11  10  HE1    8  0.67  2.07  
12  12  CD2    9  0.73  2.72  
13  12  CD2   10  0.58  2.37  
14  12  HD2   11  0.71  2.04  
15  12  CE2   12  0.55  2.40  
16  12  CE2   13  0.46  2.99  
17  12  HE2   14  0.44  1.81  
18  24  CD1    9  0.73  2.72  
19  24  CD1   11  0.71  2.04  
20  24  CD1   13  0.46  2.99  
21  24  H     15  0.60  2.13  
22  24  H     16  0.51  2.23  
23  24  HD13  10  0.58  2.37  
24  24  HD11  12  0.55  2.40  
25  24  HD11  14  0.44  1.81  
26  26  HG12  17  0.76  2.16  
27  26  HG12  18  0.58  2.04  
28  26  CG1   19  0.64  2.76  
29  27  HG13  20  0.73  1.70  
30  27  HG23  21  0.71  1.90  
31  27  HG23  22  0.43  2.47  
32  28  HG12  20  0.73  1.70  
33  30  HG23   5  0.65  2.27  
34  30  HG23   6  0.59  1.83  
35  31  HE1   23  0.66  2.09  
36  32  HD22  24  0.64  2.28  
37  44  C     25  0.49  2.91  
38  45  O     26  0.41  2.37  
39  47  C      8  0.67  2.07  
40  48  O     27  0.52  2.27  
41  49  C     16  0.51  2.23  
42  50  C     15  0.60  2.13  
43  51  O     26  0.41  2.37  
44  55  O      1  0.48  2.32  
45  59  O     27  0.52  2.27  
46  62  C     17  0.76  2.16  
47  62  C     19  0.64  2.76  
48  62  C     22  0.43  2.47  
49  62  O     21  0.71  1.90  
50  62  O     18  0.58  2.04  
51  63  C     25  0.49  2.91  
52  72  C     24  0.64  2.28  
53  73  C     23  0.66  2.09  
#
loop_
_pdbx_vrpt_instance_symm_clashes.ordinal
_pdbx_vrpt_instance_symm_clashes.instance_id
_pdbx_vrpt_instance_symm_clashes.label_atom_id
_pdbx_vrpt_instance_symm_clashes.scid
_pdbx_vrpt_instance_symm_clashes.symop
_pdbx_vrpt_instance_symm_clashes.clashmag
_pdbx_vrpt_instance_symm_clashes.dist
1  34  HE1  0  1_555  0.09  1.26  
2  53  HO   0  2_654  0.09  1.26  
#
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  O    C   CA  118.51  124.83  80  2.79  -2.27  0.09  
2  1  CB   CA  C   107.99  113.04  28  1.25  -4.02  3.18  
3  1  CG1  CB  CA  115.34  111.21  52  1.53   2.70  0.21  
#
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   80.76  53.71   25  24.07  12.17  0.00  
2  18  O  C  CA  N   163.04  97.28  125  18.78   7.80  1.60  
3  19  O  C  CA  N    85.86  25.82  125  14.43   1.57  4.00  
4  41  O  C  CA  N   155.53  90.25  125  16.66  15.31  0.00  
#
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  0.987  0.055       ?  
 2   2   4  0.991  0.040  -0.739  
 3   3   5  0.987  0.046  -0.718  
 4   4   8  0.982  0.055       ?  
 5   5   5  0.992  0.041  -0.852  
 6   6   7  0.988  0.046       ?  
 7   7  10  0.937  0.108   1.033  
 8   8  10  0.937  0.108   1.033  
 9   9   7  0.988  0.043       ?  
10  10  14  0.981  0.051  -0.683  
11  11   8  0.985  0.052       ?  
12  12  12  0.969  0.108   1.281  
13  13  14  0.951  0.095   0.941  
14  14   8  0.985  0.050       ?  
15  15  14  0.992  0.042  -1.015  
16  16   8  0.993  0.036       ?  
17  17  14  0.986  0.047  -0.830  
18  18  12  0.958  0.136       ?  
19  19  12  0.958  0.136       ?  
20  20  12  0.958  0.136       ?  
21  21   9  0.986  0.046       ?  
22  22   4  0.990  0.041  -0.717  
23  23   5  0.990  0.056  -0.449  
24  24   8  0.990  0.042       ?  
25  25   5  0.993  0.036  -0.987  
26  26  10  0.964  0.094       ?  
27  27  10  0.964  0.094       ?  
28  28   7  0.992  0.036  -1.351  
29  29  10  0.967  0.091       ?  
30  30  10  0.967  0.091       ?  
31  31  14  0.985  0.052  -0.646  
32  32  12  0.980  0.084       ?  
33  33  12  0.980  0.084       ?  
34  34  14  0.987  0.061  -0.314  
35  35   8  0.990  0.040       ?  
36  36  14  0.991  0.039  -1.125  
37  37   8  0.985  0.051       ?  
38  38  14  0.983  0.054  -0.572  
39  39  12  0.965  0.108       ?  
40  40  12  0.965  0.108       ?  
41  41  12  0.965  0.108       ?  
42  42   2  0.976  0.053       ?  
43  43   2  0.991  0.038       ?  
44  44   2  0.939  0.147       ?  
45  45   2  0.840  0.192       ?  
46  46   2  0.924  0.207       ?  
47  47   4  0.886  0.150       ?  
48  48   4  0.886  0.150       ?  
49  49   4  0.971  0.181       ?  
50  50   4  0.971  0.181       ?  
51  51   4  0.673  0.365       ?  
52  52   4  0.673  0.365       ?  
53  53   8  0.950  0.392       ?  
54  54   8  0.950  0.392       ?  
55  55   8  0.950  0.392       ?  
56  56   8  0.950  0.392       ?  
57  57   4  0.902  0.201       ?  
58  58   4  0.902  0.201       ?  
59  59   2  0.958  0.167       ?  
60  60   2  0.986  0.054       ?  
61  61   2  0.900  0.163       ?  
62  62   2  0.963  0.365       ?  
63  63   2  0.832  0.210       ?  
64  64   4  0.855  0.203       ?  
65  65   4  0.855  0.203       ?  
66  66   4  0.810  0.222       ?  
67  67   4  0.810  0.222       ?  
68  68   4  0.940  0.131       ?  
69  69   4  0.940  0.131       ?  
70  70   4  0.789  0.336       ?  
71  71   4  0.789  0.336       ?  
72  72  10  0.953  0.453       ?  
73  73  10  0.953  0.453       ?  
74  74  10  0.953  0.453       ?  
75  75  10  0.953  0.453       ?  
76  76  10  0.953  0.453       ?  
#
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  
##
