NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
393075 |
1qes   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1qes
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 186
_Distance_constraint_stats_list.Viol_count 1911
_Distance_constraint_stats_list.Viol_total 7568.264
_Distance_constraint_stats_list.Viol_max 0.292
_Distance_constraint_stats_list.Viol_rms 0.0804
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0452
_Distance_constraint_stats_list.Viol_average_violations_only 0.1320
_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 G 6.118 0.153 25 0 "[ . 1 . 2 . 3]"
1 2 G 21.257 0.270 23 0 "[ . 1 . 2 . 3]"
1 3 A 22.474 0.292 15 0 "[ . 1 . 2 . 3]"
1 4 G 47.493 0.292 15 0 "[ . 1 . 2 . 3]"
1 5 U 47.378 0.262 3 0 "[ . 1 . 2 . 3]"
1 6 U 31.039 0.248 16 0 "[ . 1 . 2 . 3]"
1 7 C 21.586 0.283 12 0 "[ . 1 . 2 . 3]"
1 8 C 14.480 0.283 12 0 "[ . 1 . 2 . 3]"
2 1 G 6.197 0.155 19 0 "[ . 1 . 2 . 3]"
2 2 G 21.160 0.275 20 0 "[ . 1 . 2 . 3]"
2 3 A 22.365 0.276 10 0 "[ . 1 . 2 . 3]"
2 4 G 46.838 0.276 10 0 "[ . 1 . 2 . 3]"
2 5 U 46.975 0.263 8 0 "[ . 1 . 2 . 3]"
2 6 U 31.077 0.256 24 0 "[ . 1 . 2 . 3]"
2 7 C 21.197 0.285 8 0 "[ . 1 . 2 . 3]"
2 8 C 14.326 0.285 8 0 "[ . 1 . 2 . 3]"
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 G H1' 1 1 G H8 . 2.830 4.240 3.789 3.782 3.796 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 2 G H1' 1 2 G H8 . 2.960 4.440 3.735 3.726 3.742 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 3 A H1' 1 3 A H8 . 2.730 4.100 3.688 3.631 3.714 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 4 G H1' 1 4 G H8 . 2.930 4.390 3.745 3.726 3.754 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 5 U H1' 1 5 U H6 . 2.590 3.890 3.577 3.571 3.585 . 0 0 "[ . 1 . 2 . 3]" 1
6 1 6 U H1' 1 6 U H6 . 2.680 4.020 3.504 3.485 3.528 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 7 C H1' 1 7 C H6 . 2.590 3.880 3.573 3.487 3.597 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 8 C H1' 1 8 C H6 . 2.790 4.190 3.609 3.586 3.620 . 0 0 "[ . 1 . 2 . 3]" 1
9 2 1 G H1' 2 1 G H8 . 2.830 4.240 3.787 3.777 3.796 . 0 0 "[ . 1 . 2 . 3]" 1
10 2 2 G H1' 2 2 G H8 . 2.960 4.440 3.733 3.724 3.744 . 0 0 "[ . 1 . 2 . 3]" 1
11 2 3 A H1' 2 3 A H8 . 2.730 4.100 3.702 3.636 3.712 . 0 0 "[ . 1 . 2 . 3]" 1
12 2 4 G H1' 2 4 G H8 . 2.930 4.390 3.749 3.737 3.757 . 0 0 "[ . 1 . 2 . 3]" 1
13 2 5 U H1' 2 5 U H6 . 2.590 3.890 3.578 3.568 3.587 . 0 0 "[ . 1 . 2 . 3]" 1
14 2 6 U H1' 2 6 U H6 . 2.680 4.020 3.494 3.473 3.518 . 0 0 "[ . 1 . 2 . 3]" 1
15 2 7 C H1' 2 7 C H6 . 2.590 3.880 3.588 3.580 3.595 . 0 0 "[ . 1 . 2 . 3]" 1
16 2 8 C H1' 2 8 C H6 . 2.790 4.190 3.613 3.604 3.621 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 1 G H1' 1 2 G H8 . 2.810 4.220 4.356 4.345 4.373 0.153 25 0 "[ . 1 . 2 . 3]" 1
18 1 2 G H1' 1 3 A H8 . 2.650 3.970 4.236 4.231 4.240 0.270 23 0 "[ . 1 . 2 . 3]" 1
19 1 3 A H1' 1 4 G H8 . 3.240 4.870 4.478 4.441 4.537 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 4 G H1' 1 5 U H6 . 2.760 4.140 4.391 4.381 4.401 0.261 30 0 "[ . 1 . 2 . 3]" 1
21 1 5 U H1' 1 6 U H6 . 2.620 3.930 4.027 3.999 4.063 0.133 9 0 "[ . 1 . 2 . 3]" 1
22 1 6 U H1' 1 7 C H6 . 2.188 4.063 4.302 4.285 4.311 0.248 16 0 "[ . 1 . 2 . 3]" 1
23 1 7 C H1' 1 8 C H6 . 2.720 4.080 4.351 4.345 4.363 0.283 12 0 "[ . 1 . 2 . 3]" 1
24 2 1 G H1' 2 2 G H8 . 2.810 4.220 4.353 4.345 4.375 0.155 19 0 "[ . 1 . 2 . 3]" 1
25 2 2 G H1' 2 3 A H8 . 2.650 3.970 4.239 4.230 4.245 0.275 20 0 "[ . 1 . 2 . 3]" 1
26 2 3 A H1' 2 4 G H8 . 3.240 4.870 4.473 4.453 4.534 . 0 0 "[ . 1 . 2 . 3]" 1
27 2 4 G H1' 2 5 U H6 . 2.760 4.140 4.390 4.376 4.398 0.258 2 0 "[ . 1 . 2 . 3]" 1
28 2 5 U H1' 2 6 U H6 . 2.620 3.930 4.020 3.999 4.042 0.112 7 0 "[ . 1 . 2 . 3]" 1
29 2 6 U H1' 2 7 C H6 . 2.188 4.063 4.307 4.298 4.319 0.256 24 0 "[ . 1 . 2 . 3]" 1
30 2 7 C H1' 2 8 C H6 . 2.720 4.080 4.352 4.341 4.365 0.285 8 0 "[ . 1 . 2 . 3]" 1
31 1 3 A H2 2 7 C H1' . 2.460 3.680 3.702 3.694 3.714 0.034 14 0 "[ . 1 . 2 . 3]" 1
32 1 3 A H2 1 4 G H1' . 2.240 3.360 3.235 2.921 3.370 0.010 22 0 "[ . 1 . 2 . 3]" 1
33 1 3 A H1' 1 3 A H2 . 3.000 5.000 4.748 4.711 4.838 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 7 C H1' 2 3 A H2 . 2.460 3.680 3.699 3.689 3.712 0.032 19 0 "[ . 1 . 2 . 3]" 1
35 2 3 A H2 2 4 G H1' . 2.240 3.360 3.327 3.001 3.378 0.018 7 0 "[ . 1 . 2 . 3]" 1
36 2 3 A H1' 2 3 A H2 . 3.000 5.000 4.725 4.711 4.829 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 1 G H2' 1 1 G H8 . 3.030 4.540 3.987 3.961 4.024 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 2 G H2' 1 2 G H8 . 2.760 4.140 4.020 3.956 4.082 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 3 A H2' 1 3 A H8 . . 4.500 4.135 4.055 4.316 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 4 G H2' 1 4 G H8 . 3.120 4.680 4.051 4.008 4.110 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 6 U H2' 1 6 U H6 . . 4.500 3.817 3.713 3.879 . 0 0 "[ . 1 . 2 . 3]" 1
42 1 7 C H2' 1 7 C H6 . 2.510 3.760 3.836 3.796 3.973 0.213 9 0 "[ . 1 . 2 . 3]" 1
43 1 8 C H2' 1 8 C H6 . 2.240 3.360 3.529 3.505 3.590 0.230 9 0 "[ . 1 . 2 . 3]" 1
44 2 1 G H2' 2 1 G H8 . 3.030 4.540 3.995 3.959 4.031 . 0 0 "[ . 1 . 2 . 3]" 1
45 2 2 G H2' 2 2 G H8 . 2.760 4.140 4.036 3.950 4.090 . 0 0 "[ . 1 . 2 . 3]" 1
46 2 3 A H2' 2 3 A H8 . . 4.500 4.088 4.056 4.302 . 0 0 "[ . 1 . 2 . 3]" 1
47 2 4 G H2' 2 4 G H8 . 3.120 4.680 4.036 3.997 4.078 . 0 0 "[ . 1 . 2 . 3]" 1
48 2 6 U H2' 2 6 U H6 . . 4.500 3.850 3.787 3.901 . 0 0 "[ . 1 . 2 . 3]" 1
49 2 7 C H2' 2 7 C H6 . 2.510 3.760 3.815 3.800 3.837 0.077 1 0 "[ . 1 . 2 . 3]" 1
50 2 8 C H2' 2 8 C H6 . 2.240 3.360 3.521 3.508 3.544 0.184 30 0 "[ . 1 . 2 . 3]" 1
51 1 1 G H2' 1 2 G H8 . . 2.900 1.862 1.848 1.896 0.082 16 0 "[ . 1 . 2 . 3]" 1
52 1 2 G H2' 1 3 A H8 . . 2.840 1.926 1.885 2.017 0.005 12 0 "[ . 1 . 2 . 3]" 1
53 1 3 A H2' 1 4 G H8 . 2.100 3.160 2.125 2.091 2.220 0.009 18 0 "[ . 1 . 2 . 3]" 1
54 1 4 G H2' 1 5 U H6 . 2.070 3.110 1.931 1.926 1.941 0.144 10 0 "[ . 1 . 2 . 3]" 1
55 1 5 U H2' 1 6 U H6 . . 3.010 1.884 1.878 1.890 0.122 3 0 "[ . 1 . 2 . 3]" 1
56 1 6 U H2' 1 7 C H6 . . 2.740 1.895 1.874 1.973 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 7 C H2' 1 8 C H6 . . 2.880 1.913 1.903 1.931 0.017 19 0 "[ . 1 . 2 . 3]" 1
58 2 1 G H2' 2 2 G H8 . . 2.900 1.856 1.843 1.889 0.087 9 0 "[ . 1 . 2 . 3]" 1
59 2 2 G H2' 2 3 A H8 . . 2.840 1.901 1.884 2.016 0.006 1 0 "[ . 1 . 2 . 3]" 1
60 2 3 A H2' 2 4 G H8 . 2.100 3.160 2.110 2.083 2.195 0.017 8 0 "[ . 1 . 2 . 3]" 1
61 2 4 G H2' 2 5 U H6 . 2.070 3.110 1.930 1.924 1.937 0.146 15 0 "[ . 1 . 2 . 3]" 1
62 2 5 U H2' 2 6 U H6 . . 3.010 1.883 1.876 1.890 0.124 7 0 "[ . 1 . 2 . 3]" 1
63 2 6 U H2' 2 7 C H6 . . 2.740 1.882 1.876 1.893 . 0 0 "[ . 1 . 2 . 3]" 1
64 2 7 C H2' 2 8 C H6 . . 2.880 1.912 1.902 1.929 0.018 20 0 "[ . 1 . 2 . 3]" 1
65 1 2 G H3' 1 2 G H8 . 2.120 3.180 2.746 2.695 2.825 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 3 A H3' 1 3 A H8 . 2.090 3.140 2.983 2.863 3.217 0.077 15 0 "[ . 1 . 2 . 3]" 1
67 1 4 G H3' 1 4 G H8 . 2.170 3.260 2.915 2.869 2.987 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 5 U H3' 1 5 U H6 . 2.170 3.250 2.857 2.814 2.924 . 0 0 "[ . 1 . 2 . 3]" 1
69 1 6 U H3' 1 6 U H6 . . 4.500 2.665 2.589 2.778 . 0 0 "[ . 1 . 2 . 3]" 1
70 1 7 C H3' 1 7 C H6 . 2.010 3.010 2.709 2.641 2.940 . 0 0 "[ . 1 . 2 . 3]" 1
71 1 8 C H3' 1 8 C H6 . . 2.930 2.571 2.480 2.691 . 0 0 "[ . 1 . 2 . 3]" 1
72 2 2 G H3' 2 2 G H8 . 2.120 3.180 2.733 2.692 2.825 . 0 0 "[ . 1 . 2 . 3]" 1
73 2 3 A H3' 2 3 A H8 . 2.090 3.140 2.919 2.860 3.218 0.078 10 0 "[ . 1 . 2 . 3]" 1
74 2 4 G H3' 2 4 G H8 . 2.170 3.260 2.894 2.859 2.970 . 0 0 "[ . 1 . 2 . 3]" 1
75 2 5 U H3' 2 5 U H6 . 2.170 3.250 2.839 2.782 2.880 . 0 0 "[ . 1 . 2 . 3]" 1
76 2 6 U H3' 2 6 U H6 . . 4.500 2.666 2.580 2.768 . 0 0 "[ . 1 . 2 . 3]" 1
77 2 7 C H3' 2 7 C H6 . 2.010 3.010 2.668 2.637 2.704 . 0 0 "[ . 1 . 2 . 3]" 1
78 2 8 C H3' 2 8 C H6 . . 2.930 2.547 2.490 2.611 . 0 0 "[ . 1 . 2 . 3]" 1
79 1 2 G H4' 1 2 G H8 . 2.190 4.070 4.224 4.210 4.243 0.173 15 0 "[ . 1 . 2 . 3]" 1
80 1 3 A H4' 1 3 A H8 . 2.670 4.000 4.177 4.088 4.218 0.218 13 0 "[ . 1 . 2 . 3]" 1
81 1 4 G H4' 1 4 G H8 . 3.790 5.680 4.464 4.454 4.482 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 5 U H4' 1 5 U H6 . 2.230 4.150 4.059 4.049 4.076 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 6 U H4' 1 6 U H6 . 2.950 4.430 3.925 3.905 3.968 . 0 0 "[ . 1 . 2 . 3]" 1
84 2 2 G H4' 2 2 G H8 . 2.190 4.070 4.220 4.210 4.245 0.175 10 0 "[ . 1 . 2 . 3]" 1
85 2 3 A H4' 2 3 A H8 . 2.670 4.000 4.202 4.089 4.224 0.224 9 0 "[ . 1 . 2 . 3]" 1
86 2 4 G H4' 2 4 G H8 . 3.790 5.680 4.461 4.456 4.479 . 0 0 "[ . 1 . 2 . 3]" 1
87 2 5 U H4' 2 5 U H6 . 2.230 4.150 4.056 4.047 4.061 . 0 0 "[ . 1 . 2 . 3]" 1
88 2 6 U H4' 2 6 U H6 . 2.950 4.430 3.920 3.907 3.942 . 0 0 "[ . 1 . 2 . 3]" 1
89 1 4 G H5' 1 4 G H8 . 2.640 3.960 4.003 3.973 4.020 0.060 9 0 "[ . 1 . 2 . 3]" 1
90 2 4 G H5' 2 4 G H8 . 2.640 3.960 4.014 3.975 4.025 0.065 7 0 "[ . 1 . 2 . 3]" 1
91 1 4 G H1' 1 4 G H5' . 2.900 4.350 4.557 4.547 4.571 0.221 11 0 "[ . 1 . 2 . 3]" 1
92 2 4 G H1' 2 4 G H5' . 2.900 4.350 4.551 4.542 4.567 0.217 19 0 "[ . 1 . 2 . 3]" 1
93 1 1 G H3' 1 2 G H8 . 2.260 4.190 3.532 3.477 3.626 . 0 0 "[ . 1 . 2 . 3]" 1
94 1 4 G H3' 1 5 U H6 . 2.200 3.300 2.830 2.770 2.877 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 7 C H3' 1 8 C H6 . 2.190 4.070 3.406 3.079 3.513 . 0 0 "[ . 1 . 2 . 3]" 1
96 2 1 G H3' 2 2 G H8 . 2.260 4.190 3.531 3.471 3.608 . 0 0 "[ . 1 . 2 . 3]" 1
97 2 4 G H3' 2 5 U H6 . 2.200 3.300 2.835 2.756 2.880 . 0 0 "[ . 1 . 2 . 3]" 1
98 2 7 C H3' 2 8 C H6 . 2.190 4.070 3.454 3.359 3.518 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 1 G H1' 1 1 G H2' . 2.330 3.490 2.718 2.713 2.735 . 0 0 "[ . 1 . 2 . 3]" 1
100 1 2 G H1' 1 2 G H2' . 2.050 3.070 2.674 2.660 2.699 . 0 0 "[ . 1 . 2 . 3]" 1
101 1 3 A H1' 1 3 A H2' . . 2.840 2.774 2.761 2.782 . 0 0 "[ . 1 . 2 . 3]" 1
102 1 4 G H1' 1 4 G H2' . 2.090 3.140 2.712 2.709 2.719 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 5 U H1' 1 5 U H2' . 2.090 3.140 2.694 2.686 2.701 . 0 0 "[ . 1 . 2 . 3]" 1
104 1 6 U H1' 1 6 U H2' . . 3.042 2.692 2.678 2.747 . 0 0 "[ . 1 . 2 . 3]" 1
105 1 7 C H1' 1 7 C H2' . . 3.630 2.684 2.647 2.693 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 8 C H1' 1 8 C H2' . . 2.890 2.797 2.788 2.802 . 0 0 "[ . 1 . 2 . 3]" 1
107 2 1 G H1' 2 1 G H2' . 2.330 3.490 2.718 2.711 2.731 . 0 0 "[ . 1 . 2 . 3]" 1
108 2 2 G H1' 2 2 G H2' . 2.050 3.070 2.666 2.660 2.701 . 0 0 "[ . 1 . 2 . 3]" 1
109 2 3 A H1' 2 3 A H2' . . 2.840 2.778 2.761 2.783 . 0 0 "[ . 1 . 2 . 3]" 1
110 2 4 G H1' 2 4 G H2' . 2.090 3.140 2.712 2.708 2.718 . 0 0 "[ . 1 . 2 . 3]" 1
111 2 5 U H1' 2 5 U H2' . 2.090 3.140 2.694 2.689 2.699 . 0 0 "[ . 1 . 2 . 3]" 1
112 2 6 U H1' 2 6 U H2' . . 3.042 2.682 2.678 2.687 . 0 0 "[ . 1 . 2 . 3]" 1
113 2 7 C H1' 2 7 C H2' . . 3.630 2.690 2.684 2.693 . 0 0 "[ . 1 . 2 . 3]" 1
114 2 8 C H1' 2 8 C H2' . . 2.890 2.797 2.790 2.803 . 0 0 "[ . 1 . 2 . 3]" 1
115 1 1 G H2' 1 2 G H1' . 3.370 5.050 4.530 4.456 4.660 . 0 0 "[ . 1 . 2 . 3]" 1
116 1 2 G H2' 1 3 A H1' . 2.820 4.230 4.236 4.228 4.243 0.013 17 0 "[ . 1 . 2 . 3]" 1
117 1 3 A H2' 1 4 G H1' . 2.930 4.390 4.150 4.108 4.189 . 0 0 "[ . 1 . 2 . 3]" 1
118 1 4 G H2' 1 5 U H1' . 2.650 3.970 4.012 3.997 4.023 0.053 3 0 "[ . 1 . 2 . 3]" 1
119 1 5 U H2' 1 6 U H1' . . 5.000 5.133 5.119 5.141 0.141 21 0 "[ . 1 . 2 . 3]" 1
120 1 6 U H2' 1 7 C H1' . . 4.500 4.391 4.344 4.454 . 0 0 "[ . 1 . 2 . 3]" 1
121 1 7 C H2' 1 8 C H1' . 2.770 4.160 4.194 4.181 4.202 0.042 2 0 "[ . 1 . 2 . 3]" 1
122 2 1 G H2' 2 2 G H1' . 3.370 5.050 4.525 4.458 4.667 . 0 0 "[ . 1 . 2 . 3]" 1
123 2 2 G H2' 2 3 A H1' . 2.820 4.230 4.238 4.231 4.248 0.018 9 0 "[ . 1 . 2 . 3]" 1
124 2 3 A H2' 2 4 G H1' . 2.930 4.390 4.154 4.117 4.194 . 0 0 "[ . 1 . 2 . 3]" 1
125 2 4 G H2' 2 5 U H1' . 2.650 3.970 4.008 3.997 4.019 0.049 10 0 "[ . 1 . 2 . 3]" 1
126 2 5 U H2' 2 6 U H1' . 2.500 5.000 5.135 5.121 5.147 0.147 12 0 "[ . 1 . 2 . 3]" 1
127 2 6 U H2' 2 7 C H1' . . 4.500 4.397 4.330 4.456 . 0 0 "[ . 1 . 2 . 3]" 1
128 2 7 C H2' 2 8 C H1' . 2.770 4.160 4.196 4.184 4.203 0.043 28 0 "[ . 1 . 2 . 3]" 1
129 1 2 G H1' 1 2 G H3' . 2.420 3.630 3.707 3.692 3.738 0.108 8 0 "[ . 1 . 2 . 3]" 1
130 1 4 G H1' 1 4 G H3' . 2.680 4.020 3.699 3.687 3.708 . 0 0 "[ . 1 . 2 . 3]" 1
131 1 5 U H1' 1 5 U H3' . 2.430 3.640 3.760 3.756 3.768 0.128 12 0 "[ . 1 . 2 . 3]" 1
132 1 7 C H1' 1 7 C H3' . 2.210 4.100 3.764 3.755 3.781 . 0 0 "[ . 1 . 2 . 3]" 1
133 1 8 C H1' 1 8 C H3' . . 4.000 3.812 3.802 3.821 . 0 0 "[ . 1 . 2 . 3]" 1
134 2 2 G H1' 2 2 G H3' . 2.420 3.630 3.700 3.691 3.737 0.107 14 0 "[ . 1 . 2 . 3]" 1
135 2 4 G H1' 2 4 G H3' . 2.680 4.020 3.701 3.686 3.709 . 0 0 "[ . 1 . 2 . 3]" 1
136 2 5 U H1' 2 5 U H3' . 2.430 3.640 3.759 3.755 3.762 0.122 25 0 "[ . 1 . 2 . 3]" 1
137 2 7 C H1' 2 7 C H3' . 2.210 4.100 3.761 3.754 3.765 . 0 0 "[ . 1 . 2 . 3]" 1
138 2 8 C H1' 2 8 C H3' . 2.500 4.000 3.810 3.803 3.818 . 0 0 "[ . 1 . 2 . 3]" 1
139 1 2 G H1' 1 2 G H4' . 2.700 4.050 3.292 3.264 3.319 . 0 0 "[ . 1 . 2 . 3]" 1
140 1 3 A H1' 1 3 A H4' . 2.660 3.990 3.360 3.255 3.585 . 0 0 "[ . 1 . 2 . 3]" 1
141 1 4 G H1' 1 4 G H4' . 2.470 4.000 3.083 3.066 3.109 . 0 0 "[ . 1 . 2 . 3]" 1
142 1 5 U H1' 1 5 U H4' . 2.500 3.740 3.270 3.248 3.301 . 0 0 "[ . 1 . 2 . 3]" 1
143 1 6 U H1' 1 6 U H4' . 2.060 3.090 3.238 3.203 3.252 0.162 28 0 "[ . 1 . 2 . 3]" 1
144 1 7 C H1' 1 7 C H4' . 2.140 3.980 3.286 3.226 3.542 . 0 0 "[ . 1 . 2 . 3]" 1
145 1 8 C H1' 1 8 C H4' . 2.390 3.580 3.122 3.098 3.168 . 0 0 "[ . 1 . 2 . 3]" 1
146 2 2 G H1' 2 2 G H4' . 2.700 4.050 3.304 3.258 3.329 . 0 0 "[ . 1 . 2 . 3]" 1
147 2 3 A H1' 2 3 A H4' . 2.660 3.990 3.296 3.244 3.585 . 0 0 "[ . 1 . 2 . 3]" 1
148 2 4 G H1' 2 4 G H4' . 2.470 4.000 3.075 3.059 3.107 . 0 0 "[ . 1 . 2 . 3]" 1
149 2 5 U H1' 2 5 U H4' . 2.500 3.740 3.272 3.253 3.293 . 0 0 "[ . 1 . 2 . 3]" 1
150 2 6 U H1' 2 6 U H4' . 2.060 3.090 3.246 3.235 3.256 0.166 11 0 "[ . 1 . 2 . 3]" 1
151 2 7 C H1' 2 7 C H4' . 2.140 3.980 3.242 3.229 3.255 . 0 0 "[ . 1 . 2 . 3]" 1
152 2 8 C H1' 2 8 C H4' . 2.390 3.580 3.118 3.097 3.150 . 0 0 "[ . 1 . 2 . 3]" 1
153 1 3 A H2' 1 4 G H3' . 2.380 3.570 3.812 3.789 3.862 0.292 15 0 "[ . 1 . 2 . 3]" 1
154 1 4 G H2' 1 4 G H3' . 2.120 3.190 2.462 2.452 2.475 . 0 0 "[ . 1 . 2 . 3]" 1
155 1 1 G H2' 1 1 G H3' . 2.390 3.580 2.429 2.423 2.437 . 0 0 "[ . 1 . 2 . 3]" 1
156 2 3 A H2' 2 4 G H3' . 2.380 3.570 3.798 3.781 3.846 0.276 10 0 "[ . 1 . 2 . 3]" 1
157 2 4 G H2' 2 4 G H3' . 2.120 3.190 2.464 2.449 2.472 . 0 0 "[ . 1 . 2 . 3]" 1
158 2 1 G H2' 2 1 G H3' . 2.390 3.580 2.432 2.424 2.443 . 0 0 "[ . 1 . 2 . 3]" 1
159 1 4 G H2' 1 4 G H4' . 2.260 3.400 3.595 3.582 3.613 0.213 24 0 "[ . 1 . 2 . 3]" 1
160 1 4 G H2' 1 5 U H4' . 2.390 3.590 3.790 3.776 3.800 0.210 30 0 "[ . 1 . 2 . 3]" 1
161 2 4 G H2' 2 4 G H4' . 2.260 3.400 3.589 3.580 3.613 0.213 19 0 "[ . 1 . 2 . 3]" 1
162 2 4 G H2' 2 5 U H4' . 2.390 3.590 3.789 3.778 3.796 0.206 9 0 "[ . 1 . 2 . 3]" 1
163 1 3 A H2' 1 4 G H5' . 2.600 3.900 2.635 2.559 2.688 0.041 15 0 "[ . 1 . 2 . 3]" 1
164 2 3 A H2' 2 4 G H5' . 2.600 3.900 2.665 2.570 2.704 0.030 10 0 "[ . 1 . 2 . 3]" 1
165 1 5 U H1' 1 6 U H5 . 2.500 3.760 3.990 3.972 4.003 0.243 10 0 "[ . 1 . 2 . 3]" 1
166 1 4 G H2' 1 5 U H5 . 2.260 3.400 3.652 3.645 3.662 0.262 3 0 "[ . 1 . 2 . 3]" 1
167 1 6 U H2' 1 7 C H5 . 2.250 3.370 3.442 3.430 3.464 0.094 12 0 "[ . 1 . 2 . 3]" 1
168 1 7 C H2' 1 8 C H5 . 2.470 3.700 3.591 3.529 3.663 . 0 0 "[ . 1 . 2 . 3]" 1
169 1 8 C H2' 1 8 C H5 . 3.610 5.420 4.929 4.903 4.970 . 0 0 "[ . 1 . 2 . 3]" 1
170 1 4 G H3' 1 5 U H5 . 2.460 3.680 3.013 2.919 3.074 . 0 0 "[ . 1 . 2 . 3]" 1
171 1 7 C H3' 1 7 C H5 . 3.250 4.870 4.543 4.514 4.605 . 0 0 "[ . 1 . 2 . 3]" 1
172 1 8 C H3' 1 8 C H5 . 3.090 4.630 4.431 4.358 4.503 . 0 0 "[ . 1 . 2 . 3]" 1
173 2 5 U H1' 2 6 U H5 . 2.500 3.760 3.987 3.966 4.004 0.244 14 0 "[ . 1 . 2 . 3]" 1
174 2 4 G H2' 2 5 U H5 . 2.260 3.400 3.652 3.645 3.663 0.263 8 0 "[ . 1 . 2 . 3]" 1
175 2 6 U H2' 2 7 C H5 . 2.250 3.370 3.438 3.426 3.451 0.081 22 0 "[ . 1 . 2 . 3]" 1
176 2 7 C H2' 2 8 C H5 . 2.470 3.700 3.581 3.520 3.665 . 0 0 "[ . 1 . 2 . 3]" 1
177 2 8 C H2' 2 8 C H5 . 3.610 5.420 4.919 4.899 4.929 . 0 0 "[ . 1 . 2 . 3]" 1
178 2 4 G H3' 2 5 U H5 . 2.460 3.680 3.014 2.895 3.069 . 0 0 "[ . 1 . 2 . 3]" 1
179 2 7 C H3' 2 7 C H5 . 3.250 4.870 4.532 4.507 4.553 . 0 0 "[ . 1 . 2 . 3]" 1
180 2 8 C H3' 2 8 C H5 . 3.090 4.630 4.410 4.363 4.462 . 0 0 "[ . 1 . 2 . 3]" 1
181 1 4 G H8 1 5 U H5 . 2.860 4.280 3.217 3.119 3.251 . 0 0 "[ . 1 . 2 . 3]" 1
182 1 6 U H6 1 7 C H5 . 3.060 4.600 4.095 3.881 4.248 . 0 0 "[ . 1 . 2 . 3]" 1
183 1 7 C H6 1 8 C H5 . 2.970 4.460 4.253 4.143 4.312 . 0 0 "[ . 1 . 2 . 3]" 1
184 2 4 G H8 2 5 U H5 . 2.860 4.280 3.198 3.065 3.256 . 0 0 "[ . 1 . 2 . 3]" 1
185 2 6 U H6 2 7 C H5 . 3.060 4.600 4.081 3.878 4.270 . 0 0 "[ . 1 . 2 . 3]" 1
186 2 7 C H6 2 8 C H5 . 2.970 4.460 4.238 4.064 4.380 . 0 0 "[ . 1 . 2 . 3]" 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 20
_Distance_constraint_stats_list.Viol_count 60
_Distance_constraint_stats_list.Viol_total 161.364
_Distance_constraint_stats_list.Viol_max 0.100
_Distance_constraint_stats_list.Viol_rms 0.0270
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0090
_Distance_constraint_stats_list.Viol_average_violations_only 0.0896
_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 G 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 2 G 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 3 A 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 4 G 2.659 0.096 8 0 "[ . 1 . 2 . 3]"
1 5 U 2.720 0.100 2 0 "[ . 1 . 2 . 3]"
1 6 U 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 7 C 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 8 C 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 1 G 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 2 G 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 3 A 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 4 G 2.720 0.100 2 0 "[ . 1 . 2 . 3]"
2 5 U 2.659 0.096 8 0 "[ . 1 . 2 . 3]"
2 6 U 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 7 C 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
2 8 C 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
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 G O6 2 8 C H41 . . 2.000 1.899 1.883 1.911 . 0 0 "[ . 1 . 2 . 3]" 2
2 1 1 G H1 2 8 C N3 . . 2.000 1.930 1.923 1.936 . 0 0 "[ . 1 . 2 . 3]" 2
3 1 1 G H21 2 8 C O2 . . 2.000 1.898 1.885 1.910 . 0 0 "[ . 1 . 2 . 3]" 2
4 1 8 C H41 2 1 G O6 . . 2.000 1.895 1.878 1.906 . 0 0 "[ . 1 . 2 . 3]" 2
5 1 8 C N3 2 1 G H1 . . 2.000 1.929 1.921 1.936 . 0 0 "[ . 1 . 2 . 3]" 2
6 1 8 C O2 2 1 G H21 . . 2.000 1.899 1.877 1.916 . 0 0 "[ . 1 . 2 . 3]" 2
7 1 2 G O6 2 7 C H41 . . 2.000 1.943 1.913 1.996 . 0 0 "[ . 1 . 2 . 3]" 2
8 1 2 G H1 2 7 C N3 . . 2.000 1.975 1.961 1.997 . 0 0 "[ . 1 . 2 . 3]" 2
9 1 2 G H21 2 7 C O2 . . 2.000 1.909 1.900 1.919 . 0 0 "[ . 1 . 2 . 3]" 2
10 1 7 C H41 2 2 G O6 . . 2.000 1.930 1.887 1.972 . 0 0 "[ . 1 . 2 . 3]" 2
11 1 7 C N3 2 2 G H1 . . 2.000 1.973 1.963 1.994 . 0 0 "[ . 1 . 2 . 3]" 2
12 1 7 C O2 2 2 G H21 . . 2.000 1.919 1.903 1.988 . 0 0 "[ . 1 . 2 . 3]" 2
13 1 3 A N1 2 6 U H3 . . 2.000 1.850 1.825 1.895 . 0 0 "[ . 1 . 2 . 3]" 2
14 1 3 A H61 2 6 U O4 . . 2.000 1.893 1.861 1.919 . 0 0 "[ . 1 . 2 . 3]" 2
15 1 6 U H3 2 3 A N1 . . 2.000 1.843 1.826 1.903 . 0 0 "[ . 1 . 2 . 3]" 2
16 1 6 U O4 2 3 A H61 . . 2.000 1.905 1.873 1.943 . 0 0 "[ . 1 . 2 . 3]" 2
17 1 4 G O6 2 5 U H3 . . 2.000 2.089 2.077 2.096 0.096 8 0 "[ . 1 . 2 . 3]" 2
18 1 4 G H1 2 5 U O2 . . 2.000 1.764 1.750 1.772 . 0 0 "[ . 1 . 2 . 3]" 2
19 1 5 U H3 2 4 G O6 . . 2.000 2.091 2.082 2.100 0.100 2 0 "[ . 1 . 2 . 3]" 2
20 1 5 U O2 2 4 G H1 . . 2.000 1.764 1.748 1.771 . 0 0 "[ . 1 . 2 . 3]" 2
stop_
save_
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