NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
644383 |
6l92   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6l92
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 219
_Distance_constraint_stats_list.Viol_count 273
_Distance_constraint_stats_list.Viol_total 86.916
_Distance_constraint_stats_list.Viol_max 0.129
_Distance_constraint_stats_list.Viol_rms 0.0152
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0040
_Distance_constraint_stats_list.Viol_average_violations_only 0.0318
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 DG 0.893 0.065 7 0 "[ . 1]"
1 2 DG 0.319 0.080 3 0 "[ . 1]"
1 3 DG 0.033 0.014 8 0 "[ . 1]"
1 4 DC 0.087 0.042 10 0 "[ . 1]"
1 5 DC 0.447 0.077 9 0 "[ . 1]"
1 6 DA 0.230 0.048 4 0 "[ . 1]"
1 7 DC 0.864 0.129 2 0 "[ . 1]"
1 8 DC 0.096 0.043 1 0 "[ . 1]"
1 9 DG 0.747 0.090 5 0 "[ . 1]"
1 10 DG 1.257 0.106 1 0 "[ . 1]"
1 11 DG 0.280 0.073 6 0 "[ . 1]"
1 12 DC 0.158 0.044 9 0 "[ . 1]"
1 13 DA 0.055 0.014 9 0 "[ . 1]"
1 14 DG 0.015 0.008 7 0 "[ . 1]"
1 15 DT 0.013 0.007 8 0 "[ . 1]"
1 16 DG 2.749 0.115 6 0 "[ . 1]"
1 17 DG 0.040 0.009 1 0 "[ . 1]"
1 18 DG 0.092 0.016 5 0 "[ . 1]"
1 19 DC 0.357 0.056 5 0 "[ . 1]"
1 20 DG 0.196 0.027 1 0 "[ . 1]"
1 21 DG 0.504 0.033 9 0 "[ . 1]"
1 22 DG 0.586 0.056 1 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 DG H1' 1 1 DG H8 2.800 . 3.800 2.578 2.554 2.748 . 0 0 "[ . 1]" 1
2 1 1 DG H2' 1 1 DG H8 4.000 2.500 5.500 4.568 4.539 4.745 . 0 0 "[ . 1]" 1
3 1 1 DG H2'' 1 1 DG H8 4.000 2.500 5.500 4.174 4.056 4.526 . 0 0 "[ . 1]" 1
4 1 1 DG H1' 1 1 DG H4' 2.800 . 3.800 3.427 2.938 3.552 . 0 0 "[ . 1]" 1
5 1 1 DG H4' 1 1 DG H8 4.000 2.500 5.500 5.478 4.803 5.560 0.060 9 0 "[ . 1]" 1
6 1 1 DG H1' 1 1 DG H5' 3.800 2.800 4.800 4.276 4.206 4.562 . 0 0 "[ . 1]" 1
7 1 1 DG H5' 1 1 DG H8 4.000 2.500 5.500 5.541 5.532 5.565 0.065 7 0 "[ . 1]" 1
8 1 10 DG H1' 1 10 DG H8 2.800 . 3.800 2.550 2.545 2.558 . 0 0 "[ . 1]" 1
9 1 10 DG H1' 1 11 DG H8 3.500 2.300 4.700 4.708 4.623 4.732 0.032 9 0 "[ . 1]" 1
10 1 10 DG H1' 1 10 DG H2' 2.800 . 3.800 3.018 3.008 3.027 . 0 0 "[ . 1]" 1
11 1 10 DG H1' 1 10 DG H2'' 2.800 . 3.800 2.253 2.191 2.656 . 0 0 "[ . 1]" 1
12 1 10 DG H2' 1 10 DG H3' 2.800 . 4.000 2.340 2.302 2.372 . 0 0 "[ . 1]" 1
13 1 10 DG H2' 1 10 DG H8 4.500 3.000 6.000 4.564 4.499 4.646 . 0 0 "[ . 1]" 1
14 1 10 DG H1' 1 10 DG H3' 4.000 2.500 5.500 3.806 3.753 3.850 . 0 0 "[ . 1]" 1
15 1 10 DG H3' 1 10 DG H8 4.500 3.000 6.000 6.094 6.067 6.106 0.106 1 0 "[ . 1]" 1
16 1 10 DG H1' 1 10 DG H4' 2.800 . 4.000 3.168 2.750 3.403 . 0 0 "[ . 1]" 1
17 1 10 DG H4' 1 10 DG H8 4.500 3.000 6.000 5.344 4.974 5.566 . 0 0 "[ . 1]" 1
18 1 10 DG H1' 1 10 DG H5' 3.800 2.800 4.800 4.374 4.299 4.467 . 0 0 "[ . 1]" 1
19 1 10 DG H5' 1 10 DG H8 4.500 3.000 6.000 5.945 5.754 6.057 0.057 10 0 "[ . 1]" 1
20 1 10 DG H8 1 11 DG H1' 4.500 3.300 5.700 4.697 4.167 5.688 . 0 0 "[ . 1]" 1
21 1 11 DG H1' 1 11 DG H8 4.000 3.000 5.000 3.899 3.835 3.915 . 0 0 "[ . 1]" 1
22 1 11 DG H1' 1 11 DG H2'' 2.800 . 4.000 2.272 2.185 2.404 . 0 0 "[ . 1]" 1
23 1 11 DG H1' 1 11 DG H2' 2.800 . 3.800 2.987 2.741 3.028 . 0 0 "[ . 1]" 1
24 1 11 DG H2' 1 11 DG H8 2.800 . 3.800 2.322 2.178 2.446 . 0 0 "[ . 1]" 1
25 1 11 DG H2'' 1 11 DG H8 2.800 . 3.800 3.744 3.531 3.873 0.073 6 0 "[ . 1]" 1
26 1 11 DG H1' 1 11 DG H3' 4.000 2.500 5.500 3.867 3.814 4.024 . 0 0 "[ . 1]" 1
27 1 11 DG H3' 1 12 DC H6 4.500 3.300 5.700 4.997 4.341 5.707 0.007 10 0 "[ . 1]" 1
28 1 12 DC H1' 1 12 DC H6 4.000 2.500 5.500 3.566 3.044 3.737 . 0 0 "[ . 1]" 1
29 1 12 DC H2'' 1 12 DC H5 4.000 2.500 5.500 5.286 4.603 5.501 0.001 4 0 "[ . 1]" 1
30 1 12 DC H2'' 1 12 DC H6 2.800 . 3.800 3.265 2.208 3.635 . 0 0 "[ . 1]" 1
31 1 12 DC H3' 1 12 DC H6 4.000 2.500 5.500 4.093 3.793 4.457 . 0 0 "[ . 1]" 1
32 1 12 DC H3' 1 13 DA H8 4.500 3.300 5.700 5.456 4.624 5.714 0.014 9 0 "[ . 1]" 1
33 1 12 DC H4' 1 12 DC H6 4.000 2.500 5.500 4.920 4.636 5.527 0.027 5 0 "[ . 1]" 1
34 1 11 DG H8 1 12 DC H5 4.500 4.500 5.700 5.375 4.529 5.715 0.015 5 0 "[ . 1]" 1
35 1 12 DC H5 1 12 DC H6 2.800 . 3.800 2.449 2.447 2.451 . 0 0 "[ . 1]" 1
36 1 12 DC H5' 1 12 DC H6 4.000 2.500 5.500 4.661 3.820 5.544 0.044 9 0 "[ . 1]" 1
37 1 12 DC H5 1 13 DA H8 4.500 3.300 5.700 4.282 3.508 5.617 . 0 0 "[ . 1]" 1
38 1 13 DA H1' 1 13 DA H8 4.000 2.500 5.500 3.905 3.892 3.921 . 0 0 "[ . 1]" 1
39 1 13 DA H1' 1 13 DA H2'' 2.800 . 4.000 2.323 2.187 2.422 . 0 0 "[ . 1]" 1
40 1 13 DA H1' 1 13 DA H2' 2.800 . 3.800 3.026 3.022 3.028 . 0 0 "[ . 1]" 1
41 1 13 DA H2' 1 13 DA H8 2.800 . 3.800 2.313 2.182 2.635 . 0 0 "[ . 1]" 1
42 1 13 DA H2'' 1 13 DA H8 4.000 2.500 5.500 3.654 3.421 4.089 . 0 0 "[ . 1]" 1
43 1 13 DA H3' 1 13 DA H8 4.000 2.500 5.500 4.334 4.204 4.469 . 0 0 "[ . 1]" 1
44 1 13 DA H4' 1 13 DA H8 4.000 2.500 5.500 5.053 4.682 5.197 . 0 0 "[ . 1]" 1
45 1 13 DA H5'' 1 13 DA H8 4.000 2.500 5.500 3.993 2.794 5.505 0.005 4 0 "[ . 1]" 1
46 1 14 DG H1' 1 14 DG H8 4.000 2.500 5.500 3.878 3.715 3.910 . 0 0 "[ . 1]" 1
47 1 14 DG H1' 1 14 DG H2' 2.800 . 3.800 3.024 3.007 3.031 . 0 0 "[ . 1]" 1
48 1 14 DG H2' 1 14 DG H8 3.500 . 5.000 2.213 2.142 2.298 . 0 0 "[ . 1]" 1
49 1 14 DG H3' 1 14 DG H8 4.000 2.500 5.500 4.260 3.926 4.519 . 0 0 "[ . 1]" 1
50 1 14 DG H4' 1 14 DG H8 4.000 2.500 5.500 5.179 5.041 5.508 0.008 7 0 "[ . 1]" 1
51 1 14 DG H1' 1 14 DG H5' 4.000 2.500 5.500 4.610 4.400 4.895 . 0 0 "[ . 1]" 1
52 1 15 DT H1' 1 15 DT H6 2.800 . 3.800 3.732 3.730 3.735 . 0 0 "[ . 1]" 1
53 1 15 DT H3' 1 15 DT H6 4.000 2.500 5.500 4.031 3.728 4.133 . 0 0 "[ . 1]" 1
54 1 15 DT H4' 1 15 DT H6 4.000 2.500 5.500 4.624 4.567 4.680 . 0 0 "[ . 1]" 1
55 1 15 DT H5'' 1 15 DT H6 4.000 2.500 5.500 4.372 2.903 5.088 . 0 0 "[ . 1]" 1
56 1 14 DG H8 1 15 DT H6 4.500 3.300 5.700 4.981 4.561 5.707 0.007 8 0 "[ . 1]" 1
57 1 16 DG H1' 1 16 DG H8 2.800 . 3.800 2.543 2.538 2.550 . 0 0 "[ . 1]" 1
58 1 16 DG H1' 1 17 DG H8 3.500 2.300 4.700 4.453 3.742 4.709 0.009 1 0 "[ . 1]" 1
59 1 16 DG H1' 1 16 DG H2'' 4.000 2.500 5.500 2.481 2.465 2.499 0.035 1 0 "[ . 1]" 1
60 1 16 DG H2'' 1 16 DG H8 4.500 3.000 6.000 4.503 4.464 4.556 . 0 0 "[ . 1]" 1
61 1 16 DG H1' 1 16 DG H3' 2.800 . 3.800 3.892 3.838 3.915 0.115 6 0 "[ . 1]" 1
62 1 16 DG H3' 1 16 DG H8 4.500 3.000 6.000 6.099 6.095 6.104 0.104 1 0 "[ . 1]" 1
63 1 16 DG H1' 1 16 DG H4' 2.800 . 3.800 3.653 3.492 3.695 . 0 0 "[ . 1]" 1
64 1 16 DG H4' 1 16 DG H8 4.500 3.000 6.000 5.654 5.486 5.690 . 0 0 "[ . 1]" 1
65 1 16 DG H1' 1 16 DG H5'' 4.000 2.500 5.500 4.483 4.450 4.502 . 0 0 "[ . 1]" 1
66 1 16 DG H5'' 1 16 DG H8 4.000 2.500 5.500 5.562 5.550 5.569 0.069 5 0 "[ . 1]" 1
67 1 16 DG H5' 1 16 DG H8 4.500 3.000 6.000 5.378 5.260 5.755 . 0 0 "[ . 1]" 1
68 1 16 DG H8 1 17 DG H1' 4.500 3.300 5.700 4.371 3.944 4.762 . 0 0 "[ . 1]" 1
69 1 17 DG H1' 1 17 DG H8 4.000 3.000 5.000 3.909 3.897 3.919 . 0 0 "[ . 1]" 1
70 1 17 DG H1' 1 18 DG H8 4.000 2.800 5.200 4.432 3.297 4.873 . 0 0 "[ . 1]" 1
71 1 17 DG H1' 1 17 DG H2'' 2.800 . 4.000 2.341 2.197 2.488 . 0 0 "[ . 1]" 1
72 1 17 DG H2' 1 17 DG H8 2.800 . 3.800 2.587 2.219 2.801 . 0 0 "[ . 1]" 1
73 1 17 DG H2'' 1 17 DG H8 4.000 2.500 5.500 3.953 3.480 4.212 . 0 0 "[ . 1]" 1
74 1 17 DG H1' 1 17 DG H3' 4.000 2.500 5.500 3.818 3.783 3.842 . 0 0 "[ . 1]" 1
75 1 17 DG H3' 1 17 DG H8 4.000 2.500 5.500 4.449 4.349 4.549 . 0 0 "[ . 1]" 1
76 1 17 DG H1' 1 17 DG H4' 2.800 . 3.800 3.082 2.957 3.176 . 0 0 "[ . 1]" 1
77 1 17 DG H4' 1 17 DG H8 4.000 2.500 5.500 4.855 4.753 5.146 . 0 0 "[ . 1]" 1
78 1 17 DG H5'' 1 17 DG H8 4.000 2.500 5.500 3.780 3.064 5.395 . 0 0 "[ . 1]" 1
79 1 18 DG H1' 1 18 DG H8 4.000 3.000 5.000 3.875 3.748 3.913 . 0 0 "[ . 1]" 1
80 1 18 DG H1' 1 18 DG H2'' 2.800 . 3.800 2.413 2.392 2.447 . 0 0 "[ . 1]" 1
81 1 18 DG H1' 1 18 DG H2' 3.800 2.300 5.300 3.017 3.001 3.033 . 0 0 "[ . 1]" 1
82 1 18 DG H2' 1 18 DG H3' 2.800 . 4.300 2.367 2.333 2.407 . 0 0 "[ . 1]" 1
83 1 18 DG H2'' 1 18 DG H3' 4.000 2.500 5.500 2.688 2.667 2.762 . 0 0 "[ . 1]" 1
84 1 18 DG H2' 1 18 DG H8 2.800 . 3.800 2.615 2.193 3.528 . 0 0 "[ . 1]" 1
85 1 18 DG H2'' 1 18 DG H8 4.000 2.500 5.500 4.054 3.769 4.659 . 0 0 "[ . 1]" 1
86 1 18 DG H1' 1 18 DG H3' 3.500 . 5.000 3.850 3.719 3.925 . 0 0 "[ . 1]" 1
87 1 18 DG H3' 1 18 DG H8 4.000 2.500 5.500 4.470 4.130 5.217 . 0 0 "[ . 1]" 1
88 1 18 DG H1' 1 18 DG H4' 4.000 2.500 5.500 3.369 2.960 3.616 . 0 0 "[ . 1]" 1
89 1 18 DG H4' 1 18 DG H8 4.000 2.500 5.500 4.697 4.440 5.035 . 0 0 "[ . 1]" 1
90 1 18 DG H1' 1 18 DG H5' 4.000 2.500 5.500 4.572 4.130 5.003 . 0 0 "[ . 1]" 1
91 1 19 DC H1' 1 19 DC H6 4.000 2.500 5.500 3.311 3.081 3.744 . 0 0 "[ . 1]" 1
92 1 19 DC H1' 1 19 DC H2' 2.800 . 4.000 3.001 2.917 3.032 . 0 0 "[ . 1]" 1
93 1 19 DC H1' 1 19 DC H2'' 2.800 . 3.800 2.371 2.170 2.454 . 0 0 "[ . 1]" 1
94 1 19 DC H2'' 1 19 DC H6 4.000 2.500 5.500 2.785 2.500 3.767 . 0 0 "[ . 1]" 1
95 1 19 DC H1' 1 19 DC H3' 4.000 2.500 5.500 3.886 3.802 4.015 . 0 0 "[ . 1]" 1
96 1 19 DC H3' 1 19 DC H6 4.000 2.500 5.500 4.232 2.776 4.454 . 0 0 "[ . 1]" 1
97 1 19 DC H1' 1 19 DC H4' 4.000 2.500 5.500 3.393 2.853 3.797 . 0 0 "[ . 1]" 1
98 1 19 DC H4' 1 19 DC H6 4.000 2.500 5.500 5.316 4.574 5.502 0.002 6 0 "[ . 1]" 1
99 1 19 DC H5 1 19 DC H6 2.800 . 3.800 2.449 2.447 2.451 . 0 0 "[ . 1]" 1
100 1 19 DC H5'' 1 19 DC H6 4.000 2.500 5.500 4.763 3.450 5.542 0.042 7 0 "[ . 1]" 1
101 1 19 DC H5' 1 19 DC H6 4.000 3.000 5.000 4.651 4.186 5.056 0.056 5 0 "[ . 1]" 1
102 1 2 DG H1' 1 2 DG H8 4.000 3.000 5.000 3.906 3.892 3.911 . 0 0 "[ . 1]" 1
103 1 2 DG H1' 1 3 DG H8 4.500 3.300 5.700 5.026 4.811 5.328 . 0 0 "[ . 1]" 1
104 1 2 DG H1' 1 2 DG H2'' 2.800 . 3.800 2.190 2.171 2.200 . 0 0 "[ . 1]" 1
105 1 2 DG H2'' 1 2 DG H8 2.800 . 3.800 3.799 3.751 3.815 0.015 1 0 "[ . 1]" 1
106 1 2 DG H2' 1 2 DG H8 3.500 . 5.000 2.554 2.430 2.634 . 0 0 "[ . 1]" 1
107 1 2 DG H3' 1 2 DG H8 4.000 2.500 5.500 4.447 4.231 4.563 . 0 0 "[ . 1]" 1
108 1 2 DG H4' 1 2 DG H8 3.800 2.800 4.800 4.828 4.812 4.880 0.080 3 0 "[ . 1]" 1
109 1 2 DG H5'' 1 2 DG H8 4.000 2.500 5.500 3.378 3.110 5.093 . 0 0 "[ . 1]" 1
110 1 20 DG H1' 1 20 DG H8 2.800 . 3.800 2.643 2.582 2.709 . 0 0 "[ . 1]" 1
111 1 20 DG H1' 1 21 DG H8 3.500 2.300 4.700 4.581 4.369 4.708 0.008 9 0 "[ . 1]" 1
112 1 20 DG H1' 1 20 DG H2'' 2.800 . 4.000 2.273 2.198 2.355 . 0 0 "[ . 1]" 1
113 1 20 DG H2'' 1 20 DG H8 3.800 2.800 4.800 3.519 3.274 3.800 . 0 0 "[ . 1]" 1
114 1 19 DC H6 1 20 DG H4' 4.500 3.300 6.000 5.898 5.550 6.027 0.027 1 0 "[ . 1]" 1
115 1 20 DG H4' 1 20 DG H8 4.500 3.000 6.000 5.774 5.648 5.918 . 0 0 "[ . 1]" 1
116 1 20 DG H1' 1 20 DG H5' 4.000 2.500 5.500 4.336 4.260 4.370 . 0 0 "[ . 1]" 1
117 1 20 DG H5' 1 20 DG H8 4.500 3.000 6.000 5.958 5.758 6.026 0.026 6 0 "[ . 1]" 1
118 1 20 DG H8 1 21 DG H1' 4.500 3.300 5.700 4.427 4.117 4.773 . 0 0 "[ . 1]" 1
119 1 21 DG H1' 1 21 DG H8 4.000 3.000 5.000 3.910 3.892 3.918 . 0 0 "[ . 1]" 1
120 1 21 DG H1' 1 22 DG H8 4.000 2.800 5.200 4.893 3.699 5.218 0.018 7 0 "[ . 1]" 1
121 1 21 DG H1' 1 21 DG H2'' 4.000 2.500 5.500 2.480 2.471 2.491 0.029 8 0 "[ . 1]" 1
122 1 21 DG H2'' 1 21 DG H3' 4.000 2.500 5.500 2.674 2.606 2.737 . 0 0 "[ . 1]" 1
123 1 21 DG H2' 1 21 DG H8 2.800 . 3.800 2.327 2.159 2.376 . 0 0 "[ . 1]" 1
124 1 21 DG H2'' 1 21 DG H8 2.800 . 3.800 3.798 3.679 3.833 0.033 9 0 "[ . 1]" 1
125 1 21 DG H1' 1 21 DG H3' 4.000 2.500 5.500 3.807 3.774 3.856 . 0 0 "[ . 1]" 1
126 1 21 DG H3' 1 21 DG H8 4.000 2.500 5.500 4.343 4.088 4.490 . 0 0 "[ . 1]" 1
127 1 21 DG H3' 1 22 DG H8 4.500 3.300 5.700 5.527 4.881 5.725 0.025 9 0 "[ . 1]" 1
128 1 22 DG H1' 1 22 DG H8 4.000 3.000 5.000 3.887 3.802 3.921 . 0 0 "[ . 1]" 1
129 1 22 DG H1' 1 22 DG H2' 2.800 . 4.000 2.972 2.749 3.035 . 0 0 "[ . 1]" 1
130 1 22 DG H1' 1 22 DG H2'' 2.800 . 3.800 2.318 2.152 2.647 . 0 0 "[ . 1]" 1
131 1 22 DG H2' 1 22 DG H8 2.800 . 3.800 2.428 2.157 2.691 . 0 0 "[ . 1]" 1
132 1 22 DG H2'' 1 22 DG H8 2.800 . 3.800 3.809 3.709 3.856 0.056 1 0 "[ . 1]" 1
133 1 22 DG H1' 1 22 DG H4' 4.000 2.500 5.500 3.388 3.265 3.624 . 0 0 "[ . 1]" 1
134 1 22 DG H4' 1 22 DG H8 3.800 2.800 4.800 4.717 4.568 4.854 0.054 4 0 "[ . 1]" 1
135 1 3 DG H1' 1 3 DG H8 4.000 3.000 5.000 3.899 3.889 3.910 . 0 0 "[ . 1]" 1
136 1 3 DG H2'' 1 3 DG H3' 4.000 2.500 5.500 2.744 2.681 2.917 . 0 0 "[ . 1]" 1
137 1 3 DG H2'' 1 3 DG H8 2.800 . 3.800 3.683 3.528 3.800 . 0 0 "[ . 1]" 1
138 1 3 DG H2' 1 3 DG H8 3.500 . 5.000 2.231 2.173 2.310 . 0 0 "[ . 1]" 1
139 1 3 DG H1' 1 3 DG H3' 4.000 2.500 5.500 3.856 3.784 3.874 . 0 0 "[ . 1]" 1
140 1 3 DG H3' 1 3 DG H8 4.000 2.500 5.500 4.285 4.236 4.451 . 0 0 "[ . 1]" 1
141 1 3 DG H4' 1 3 DG H8 4.000 2.500 5.500 4.903 4.836 5.019 . 0 0 "[ . 1]" 1
142 1 3 DG H5' 1 3 DG H8 3.800 2.800 4.800 2.858 2.786 2.973 0.014 8 0 "[ . 1]" 1
143 1 3 DG H8 1 4 DC H6 4.500 3.300 5.700 5.084 4.841 5.367 . 0 0 "[ . 1]" 1
144 1 4 DC H1' 1 4 DC H6 2.800 . 3.800 3.657 3.289 3.753 . 0 0 "[ . 1]" 1
145 1 4 DC H2'' 1 4 DC H6 2.800 . 3.800 3.372 2.402 3.741 . 0 0 "[ . 1]" 1
146 1 4 DC H2' 1 4 DC H6 3.500 . 5.000 2.180 2.058 2.329 . 0 0 "[ . 1]" 1
147 1 4 DC H1' 1 4 DC H3' 4.000 2.500 5.500 3.723 3.637 3.786 . 0 0 "[ . 1]" 1
148 1 4 DC H3' 1 4 DC H6 4.000 2.500 5.500 4.288 4.150 4.565 . 0 0 "[ . 1]" 1
149 1 4 DC H1' 1 4 DC H4' 4.000 2.500 5.500 3.005 2.888 3.346 . 0 0 "[ . 1]" 1
150 1 4 DC H4' 1 4 DC H6 4.000 2.500 5.500 4.930 4.622 5.501 0.001 9 0 "[ . 1]" 1
151 1 4 DC H5 1 4 DC H6 2.800 . 3.800 2.450 2.441 2.457 . 0 0 "[ . 1]" 1
152 1 4 DC H5' 1 4 DC H6 4.000 2.500 5.500 4.906 4.221 5.510 0.010 4 0 "[ . 1]" 1
153 1 5 DC H1' 1 5 DC H6 4.000 2.500 5.500 3.654 3.104 3.735 . 0 0 "[ . 1]" 1
154 1 4 DC H1' 1 5 DC H2' . 3.300 4.200 4.123 3.915 4.242 0.042 10 0 "[ . 1]" 1
155 1 5 DC H1' 1 5 DC H2'' 2.800 . 3.800 2.298 2.179 2.416 . 0 0 "[ . 1]" 1
156 1 5 DC H1' 1 5 DC H2' . 2.500 3.600 2.950 2.691 3.029 . 0 0 "[ . 1]" 1
157 1 5 DC H2' 1 5 DC H6 2.800 . 3.800 2.183 2.070 2.212 . 0 0 "[ . 1]" 1
158 1 5 DC H2'' 1 5 DC H6 4.000 2.500 5.500 3.561 2.493 3.772 0.007 3 0 "[ . 1]" 1
159 1 5 DC H2' 1 6 DA H1' 5.500 4.500 7.000 6.687 4.838 7.018 0.018 5 0 "[ . 1]" 1
160 1 5 DC H2' 1 6 DA H8 4.500 4.500 5.700 5.449 4.492 5.711 0.011 10 0 "[ . 1]" 1
161 1 5 DC H2' 1 7 DC H1' 5.500 4.500 7.000 6.650 5.581 7.077 0.077 9 0 "[ . 1]" 1
162 1 5 DC H2' 1 7 DC H6 5.500 4.500 7.000 6.599 5.347 7.037 0.037 3 0 "[ . 1]" 1
163 1 5 DC H4' 1 5 DC H6 4.000 2.500 5.500 4.654 4.296 5.162 . 0 0 "[ . 1]" 1
164 1 5 DC H5 1 5 DC H6 2.800 . 3.800 2.448 2.435 2.451 . 0 0 "[ . 1]" 1
165 1 6 DA H1' 1 6 DA H8 4.000 2.500 5.500 3.849 3.652 3.924 . 0 0 "[ . 1]" 1
166 1 6 DA H1' 1 6 DA H2' 2.800 . 4.000 3.027 3.022 3.030 . 0 0 "[ . 1]" 1
167 1 6 DA H1' 1 6 DA H2'' 2.800 . 4.000 2.340 2.192 2.425 . 0 0 "[ . 1]" 1
168 1 6 DA H2' 1 6 DA H8 2.800 . 3.800 2.702 2.193 3.784 . 0 0 "[ . 1]" 1
169 1 6 DA H2'' 1 6 DA H8 4.000 2.500 5.500 3.948 3.337 4.808 . 0 0 "[ . 1]" 1
170 1 6 DA H3' 1 6 DA H8 4.000 2.500 5.500 4.596 4.311 5.171 . 0 0 "[ . 1]" 1
171 1 6 DA H4' 1 6 DA H8 4.000 2.500 5.500 4.880 4.522 5.152 . 0 0 "[ . 1]" 1
172 1 6 DA H5' 1 6 DA H8 4.000 2.500 5.500 4.375 3.284 5.022 . 0 0 "[ . 1]" 1
173 1 7 DC H1' 1 7 DC H6 4.000 2.500 5.500 3.280 2.371 3.673 0.129 2 0 "[ . 1]" 1
174 1 7 DC H1' 1 8 DC H6 4.500 4.500 5.700 5.114 4.628 5.709 0.009 1 0 "[ . 1]" 1
175 1 6 DA H1' 1 7 DC H2'' 4.500 3.500 6.000 5.836 4.809 6.048 0.048 4 0 "[ . 1]" 1
176 1 7 DC H1' 1 7 DC H2'' 2.800 . 4.000 2.382 2.170 2.587 . 0 0 "[ . 1]" 1
177 1 7 DC H2' 1 7 DC H6 4.000 2.500 5.500 3.892 2.920 4.241 . 0 0 "[ . 1]" 1
178 1 7 DC H2'' 1 7 DC H6 4.000 2.500 5.500 4.672 4.226 4.901 . 0 0 "[ . 1]" 1
179 1 7 DC H5 1 7 DC H5'' 4.000 2.500 5.500 5.252 4.320 5.556 0.056 1 0 "[ . 1]" 1
180 1 7 DC H5 1 7 DC H6 2.800 . 3.800 2.440 2.426 2.448 . 0 0 "[ . 1]" 1
181 1 7 DC H5' 1 7 DC H6 4.000 2.500 5.500 2.928 2.479 5.537 0.037 2 0 "[ . 1]" 1
182 1 7 DC H5'' 1 7 DC H6 4.000 2.500 5.500 3.637 2.769 4.336 . 0 0 "[ . 1]" 1
183 1 8 DC H3' 1 8 DC H6 4.000 2.500 5.500 3.829 2.457 5.409 0.043 1 0 "[ . 1]" 1
184 1 7 DC H6 1 8 DC H5 5.500 4.500 7.500 6.695 4.900 7.503 0.003 8 0 "[ . 1]" 1
185 1 8 DC H5 1 8 DC H6 2.800 . 3.800 2.449 2.442 2.451 . 0 0 "[ . 1]" 1
186 1 9 DG H1' 1 9 DG H8 2.800 . 3.800 2.560 2.556 2.570 . 0 0 "[ . 1]" 1
187 1 9 DG H1' 1 9 DG H2' 2.800 . 4.000 3.027 3.012 3.032 . 0 0 "[ . 1]" 1
188 1 9 DG H1' 1 9 DG H2'' 2.800 . 4.000 2.511 2.194 2.666 . 0 0 "[ . 1]" 1
189 1 9 DG H2' 1 9 DG H8 4.000 2.500 5.500 4.578 4.448 4.659 . 0 0 "[ . 1]" 1
190 1 9 DG H2'' 1 9 DG H8 4.500 3.000 6.000 4.394 3.741 4.714 . 0 0 "[ . 1]" 1
191 1 9 DG H3' 1 9 DG H8 4.500 3.000 6.000 6.074 6.049 6.090 0.090 5 0 "[ . 1]" 1
192 1 1 DG H8 1 16 DG H1 4.500 3.500 5.500 4.389 3.983 4.793 . 0 0 "[ . 1]" 1
193 1 1 DG H1 1 10 DG H1 5.000 4.000 6.000 4.459 4.116 4.823 . 0 0 "[ . 1]" 1
194 1 2 DG H8 1 10 DG H1 4.500 3.500 5.500 5.081 4.382 5.323 . 0 0 "[ . 1]" 1
195 1 10 DG H8 1 21 DG H1 4.500 3.500 5.500 5.210 4.703 5.519 0.019 7 0 "[ . 1]" 1
196 1 1 DG H1 1 11 DG H8 4.500 3.500 5.500 4.909 4.505 5.349 . 0 0 "[ . 1]" 1
197 1 1 DG H1 1 12 DC H6 5.500 4.000 7.500 6.834 5.990 7.429 . 0 0 "[ . 1]" 1
198 1 11 DG H1 1 13 DA H8 5.500 4.000 7.500 6.574 4.512 7.504 0.004 6 0 "[ . 1]" 1
199 1 1 DG H1 1 15 DT H6 5.500 4.000 7.500 6.560 5.595 7.506 0.006 5 0 "[ . 1]" 1
200 1 2 DG H1 1 16 DG H1 5.000 4.000 6.000 4.474 4.072 4.780 . 0 0 "[ . 1]" 1
201 1 16 DG H8 1 20 DG H1 4.500 3.500 5.500 4.933 4.433 5.469 . 0 0 "[ . 1]" 1
202 1 17 DG H1 1 18 DG H1 5.000 4.000 6.000 5.050 4.564 5.489 . 0 0 "[ . 1]" 1
203 1 2 DG H1 1 17 DG H8 4.500 3.500 5.500 5.180 4.695 5.501 0.001 3 0 "[ . 1]" 1
204 1 3 DG H1 1 18 DG H8 4.500 3.500 5.500 4.465 3.930 4.971 . 0 0 "[ . 1]" 1
205 1 2 DG H1 1 3 DG H1 5.000 4.000 6.000 5.259 4.997 5.548 . 0 0 "[ . 1]" 1
206 1 11 DG H1 1 20 DG H8 4.500 3.500 5.500 5.051 4.585 5.325 . 0 0 "[ . 1]" 1
207 1 11 DG H1 1 21 DG H1 5.000 4.000 6.000 4.235 4.064 4.468 . 0 0 "[ . 1]" 1
208 1 21 DG H1 1 22 DG H1 5.000 4.000 6.000 5.194 4.726 5.644 . 0 0 "[ . 1]" 1
209 1 17 DG H1 1 21 DG H8 4.500 3.500 5.500 5.185 4.412 5.507 0.007 5 0 "[ . 1]" 1
210 1 18 DG H1 1 22 DG H8 4.500 3.500 5.500 5.334 4.421 5.514 0.014 9 0 "[ . 1]" 1
211 1 3 DG H8 1 9 DG H1 4.500 3.500 5.500 4.935 3.842 5.507 0.007 10 0 "[ . 1]" 1
212 1 4 DC H5 1 9 DG H1 5.000 4.000 7.000 5.489 4.485 6.133 . 0 0 "[ . 1]" 1
213 1 7 DC H1' 1 22 DG H1 5.000 4.000 6.500 5.386 4.467 5.702 . 0 0 "[ . 1]" 1
214 1 7 DC H2'' 1 22 DG H1 5.500 4.000 7.500 6.839 4.231 7.547 0.047 4 0 "[ . 1]" 1
215 1 7 DC H5 1 18 DG H1 5.000 4.000 6.500 5.060 3.993 6.510 0.010 9 0 "[ . 1]" 1
216 1 7 DC H5' 1 22 DG H1 5.500 4.000 7.500 6.784 5.427 7.540 0.040 2 0 "[ . 1]" 1
217 1 7 DC H6 1 18 DG H1 5.500 4.000 7.500 4.635 3.984 5.537 0.016 5 0 "[ . 1]" 1
218 1 7 DC H6 1 22 DG H1 5.500 4.000 7.500 6.034 4.872 7.504 0.004 1 0 "[ . 1]" 1
219 1 9 DG H8 1 22 DG H1 4.500 3.500 5.500 4.468 3.936 5.015 . 0 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 37
_Distance_constraint_stats_list.Viol_count 97
_Distance_constraint_stats_list.Viol_total 5.929
_Distance_constraint_stats_list.Viol_max 0.106
_Distance_constraint_stats_list.Viol_rms 0.0061
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0016
_Distance_constraint_stats_list.Viol_average_violations_only 0.0061
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 DG 0.062 0.011 9 0 "[ . 1]"
1 2 DG 0.021 0.003 6 0 "[ . 1]"
1 3 DG 0.074 0.013 2 0 "[ . 1]"
1 4 DC 0.146 0.106 2 0 "[ . 1]"
1 7 DC 0.146 0.106 2 0 "[ . 1]"
1 9 DG 0.123 0.016 3 0 "[ . 1]"
1 10 DG 0.052 0.008 5 0 "[ . 1]"
1 11 DG 0.089 0.013 3 0 "[ . 1]"
1 16 DG 0.073 0.008 10 0 "[ . 1]"
1 17 DG 0.058 0.008 10 0 "[ . 1]"
1 18 DG 0.052 0.008 1 0 "[ . 1]"
1 20 DG 0.100 0.013 3 0 "[ . 1]"
1 21 DG 0.089 0.008 5 0 "[ . 1]"
1 22 DG 0.101 0.016 3 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 11 DG N2 1 20 DG N7 2.900 2.600 3.200 3.192 3.132 3.213 0.013 3 0 "[ . 1]" 2
2 1 11 DG H1 1 20 DG O6 2.000 . 2.200 2.004 1.788 2.206 0.012 3 0 "[ . 1]" 2
3 1 11 DG N1 1 20 DG O6 2.900 2.600 3.200 2.942 2.653 3.198 . 0 0 "[ . 1]" 2
4 1 1 DG N2 1 11 DG N7 2.900 2.600 3.200 3.089 2.935 3.203 0.003 1 0 "[ . 1]" 2
5 1 1 DG H1 1 11 DG O6 2.000 . 2.200 2.125 1.908 2.211 0.011 9 0 "[ . 1]" 2
6 1 1 DG N1 1 11 DG O6 2.900 2.600 3.200 3.061 2.829 3.202 0.002 5 0 "[ . 1]" 2
7 1 1 DG N7 1 16 DG N2 2.900 2.600 3.200 2.804 2.748 2.934 . 0 0 "[ . 1]" 2
8 1 1 DG O6 1 16 DG H1 2.000 . 2.200 2.156 1.799 2.208 0.008 7 0 "[ . 1]" 2
9 1 1 DG O6 1 16 DG N1 2.900 2.600 3.200 3.027 2.721 3.147 . 0 0 "[ . 1]" 2
10 1 16 DG N7 1 20 DG N2 2.900 2.600 3.200 2.751 2.654 2.801 . 0 0 "[ . 1]" 2
11 1 16 DG O6 1 20 DG H1 2.000 . 2.200 2.174 1.942 2.208 0.008 10 0 "[ . 1]" 2
12 1 16 DG O6 1 20 DG N1 2.900 2.600 3.200 3.138 2.949 3.204 0.004 7 0 "[ . 1]" 2
13 1 2 DG N2 1 17 DG N7 2.900 2.600 3.200 3.055 2.913 3.193 . 0 0 "[ . 1]" 2
14 1 2 DG H1 1 17 DG O6 2.000 . 2.200 2.132 1.816 2.203 0.003 8 0 "[ . 1]" 2
15 1 2 DG N1 1 17 DG O6 2.900 2.600 3.200 3.112 2.797 3.201 0.001 8 0 "[ . 1]" 2
16 1 2 DG N7 1 10 DG N2 2.900 2.600 3.200 2.863 2.744 3.167 . 0 0 "[ . 1]" 2
17 1 2 DG O6 1 10 DG H1 2.000 . 2.200 1.876 1.797 2.203 0.003 6 0 "[ . 1]" 2
18 1 2 DG O6 1 10 DG N1 2.900 2.600 3.200 2.850 2.743 3.091 . 0 0 "[ . 1]" 2
19 1 10 DG N7 1 21 DG N2 2.900 2.600 3.200 2.866 2.658 3.149 . 0 0 "[ . 1]" 2
20 1 10 DG O6 1 21 DG H1 2.000 . 2.200 1.998 1.792 2.207 0.008 5 0 "[ . 1]" 2
21 1 10 DG O6 1 21 DG N1 2.900 2.600 3.200 2.988 2.789 3.205 0.005 2 0 "[ . 1]" 2
22 1 17 DG N2 1 21 DG N7 2.900 2.600 3.200 3.144 2.937 3.208 0.008 10 0 "[ . 1]" 2
23 1 17 DG H1 1 21 DG O6 2.000 . 2.200 1.949 1.793 2.205 0.007 8 0 "[ . 1]" 2
24 1 17 DG N1 1 21 DG O6 2.900 2.600 3.200 2.917 2.751 3.186 . 0 0 "[ . 1]" 2
25 1 18 DG N2 1 22 DG N7 2.900 2.600 3.200 2.799 2.633 3.088 . 0 0 "[ . 1]" 2
26 1 18 DG H1 1 22 DG O6 2.000 . 2.200 1.940 1.793 2.203 0.007 3 0 "[ . 1]" 2
27 1 18 DG N1 1 22 DG O6 2.900 2.600 3.200 2.917 2.596 3.203 0.004 2 0 "[ . 1]" 2
28 1 3 DG N2 1 18 DG N7 2.900 2.600 3.200 3.029 2.800 3.208 0.008 1 0 "[ . 1]" 2
29 1 3 DG H1 1 18 DG O6 2.000 . 2.200 2.050 1.793 2.204 0.007 1 0 "[ . 1]" 2
30 1 3 DG N1 1 18 DG O6 2.900 2.600 3.200 2.868 2.698 3.059 . 0 0 "[ . 1]" 2
31 1 3 DG N7 1 9 DG N2 2.900 2.600 3.200 2.853 2.720 3.040 . 0 0 "[ . 1]" 2
32 1 3 DG O6 1 9 DG H1 2.000 . 2.200 2.136 1.795 2.213 0.013 2 0 "[ . 1]" 2
33 1 3 DG O6 1 9 DG N1 2.900 2.600 3.200 3.094 2.774 3.205 0.005 5 0 "[ . 1]" 2
34 1 9 DG N7 1 22 DG N2 2.900 2.600 3.200 2.874 2.715 3.210 0.010 1 0 "[ . 1]" 2
35 1 9 DG O6 1 22 DG H1 2.000 . 2.200 2.155 1.797 2.216 0.016 3 0 "[ . 1]" 2
36 1 9 DG O6 1 22 DG N1 2.900 2.600 3.200 3.015 2.758 3.184 . 0 0 "[ . 1]" 2
37 1 4 DC N3 1 7 DC O2 2.900 2.600 3.200 2.800 2.578 3.306 0.106 2 0 "[ . 1]" 2
stop_
save_
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