NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
483649 |
1z31   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1z31
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 190
_Distance_constraint_stats_list.Viol_count 396
_Distance_constraint_stats_list.Viol_total 22373.277
_Distance_constraint_stats_list.Viol_max 28.237
_Distance_constraint_stats_list.Viol_rms 4.8920
_Distance_constraint_stats_list.Viol_average_all_restraints 1.1775
_Distance_constraint_stats_list.Viol_average_violations_only 5.6498
_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 702.477 27.930 5 10 [****+****-]
1 2 A 675.487 28.237 5 10 [****+****-]
1 3 G 612.776 22.169 5 10 [****+****-]
1 4 G 3.953 0.234 4 0 "[ . 1]"
1 5 U 1.541 0.160 2 0 "[ . 1]"
1 6 C 1.034 0.160 2 0 "[ . 1]"
1 7 G 209.805 22.267 7 10 [******+**-]
1 8 G 3.013 0.334 7 0 "[ . 1]"
1 9 C 2.283 0.229 9 0 "[ . 1]"
1 10 C 7.544 0.355 5 0 "[ . 1]"
1 11 C 8.251 0.355 5 0 "[ . 1]"
1 12 G 4.937 0.324 1 0 "[ . 1]"
1 13 A 5.667 0.318 9 0 "[ . 1]"
1 14 C 2.594 0.318 9 0 "[ . 1]"
1 15 U 0.532 0.107 4 0 "[ . 1]"
1 16 U 0.392 0.040 2 0 "[ . 1]"
1 28 A 230.068 22.267 7 10 [***-**+***]
1 29 C 24.827 2.651 1 10 [+**-******]
1 30 C 0.000 0.000 . 0 "[ . 1]"
1 31 U 1334.447 28.237 5 10 [****+****-]
1 32 C 637.362 23.695 5 10 [****+****-]
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 H3' 1 1 G H8 3.000 . 4.000 3.315 3.270 3.383 . 0 0 "[ . 1]" 1
2 1 1 G H1' 1 1 G H8 4.000 2.600 5.400 3.834 3.818 3.845 . 0 0 "[ . 1]" 1
3 1 1 G H2' 1 1 G H8 3.000 . 4.000 3.575 3.527 3.645 . 0 0 "[ . 1]" 1
4 1 1 G H1' 1 2 A H8 4.000 2.600 6.000 6.019 5.977 6.033 0.033 9 0 "[ . 1]" 1
5 1 1 G H2' 1 2 A H8 2.400 . 3.000 3.453 3.402 3.470 0.470 2 0 "[ . 1]" 1
6 1 1 G H3' 1 2 A H8 4.000 2.600 5.400 4.637 4.591 4.685 . 0 0 "[ . 1]" 1
7 1 1 G H8 1 2 A H8 4.000 2.600 5.400 5.535 5.447 5.601 0.201 2 0 "[ . 1]" 1
8 1 1 G H1' 1 2 A H1' 4.000 2.600 6.000 5.841 5.666 5.995 . 0 0 "[ . 1]" 1
9 1 2 A H2' 1 2 A H8 4.000 2.600 5.400 3.229 3.199 3.267 . 0 0 "[ . 1]" 1
10 1 2 A H3' 1 2 A H8 3.000 . 4.000 2.813 2.785 2.850 . 0 0 "[ . 1]" 1
11 1 2 A H1' 1 2 A H8 4.000 2.600 5.400 3.909 3.905 3.911 . 0 0 "[ . 1]" 1
12 1 2 A H1' 1 2 A H2 4.000 2.600 6.000 4.456 4.451 4.464 . 0 0 "[ . 1]" 1
13 1 2 A H1' 1 3 G H8 4.000 2.600 5.400 4.305 4.208 4.534 . 0 0 "[ . 1]" 1
14 1 2 A H2' 1 3 G H8 2.400 . 3.000 2.365 2.266 2.532 . 0 0 "[ . 1]" 1
15 1 2 A H2 1 3 G H1' 4.000 3.000 5.000 4.536 4.398 4.856 . 0 0 "[ . 1]" 1
16 1 2 A H8 1 3 G H8 4.000 2.600 5.400 3.659 3.526 3.750 . 0 0 "[ . 1]" 1
17 1 2 A H2 1 32 C H1' 4.000 3.000 5.000 25.276 23.856 27.105 22.105 5 10 [****+****-] 1
18 1 3 G H1' 1 3 G H8 4.000 2.600 5.400 3.760 3.748 3.777 . 0 0 "[ . 1]" 1
19 1 3 G H2' 1 3 G H8 3.000 . 4.000 3.786 3.735 3.820 . 0 0 "[ . 1]" 1
20 1 3 G H3' 1 3 G H8 3.000 . 4.000 3.732 3.659 3.810 . 0 0 "[ . 1]" 1
21 1 3 G H5'' 1 3 G H8 3.000 . 4.000 2.801 2.675 2.926 . 0 0 "[ . 1]" 1
22 1 3 G H1' 1 4 G H8 4.000 2.600 5.400 4.429 4.241 4.562 . 0 0 "[ . 1]" 1
23 1 3 G H1' 1 4 G H1' 4.000 2.600 6.000 6.160 6.080 6.234 0.234 4 0 "[ . 1]" 1
24 1 3 G H2' 1 4 G H8 2.400 . 3.000 2.190 2.153 2.240 . 0 0 "[ . 1]" 1
25 1 3 G H8 1 4 G H8 4.000 2.600 6.000 5.948 5.837 6.034 0.034 6 0 "[ . 1]" 1
26 1 2 A H2 1 3 G H8 4.000 2.600 6.000 5.052 4.848 5.656 . 0 0 "[ . 1]" 1
27 1 4 G H1' 1 4 G H8 4.000 2.600 5.400 3.868 3.856 3.880 . 0 0 "[ . 1]" 1
28 1 4 G H3' 1 4 G H8 2.400 . 3.000 3.025 2.962 3.062 0.062 6 0 "[ . 1]" 1
29 1 4 G H2' 1 4 G H8 3.000 . 4.000 3.447 3.349 3.536 . 0 0 "[ . 1]" 1
30 1 4 G H5'' 1 4 G H8 3.000 . 4.000 3.727 3.635 3.863 . 0 0 "[ . 1]" 1
31 1 4 G H1' 1 5 U H6 4.000 2.600 5.400 4.794 4.502 5.162 . 0 0 "[ . 1]" 1
32 1 4 G H8 1 5 U H5 4.000 2.600 5.400 3.772 3.608 4.094 . 0 0 "[ . 1]" 1
33 1 4 G H8 1 5 U H6 4.000 2.600 5.400 3.881 3.499 4.174 . 0 0 "[ . 1]" 1
34 1 4 G H2' 1 5 U H6 2.400 . 3.000 2.469 2.230 2.886 . 0 0 "[ . 1]" 1
35 1 4 G H1' 1 5 U H1' 4.000 2.600 6.000 5.126 4.302 5.981 . 0 0 "[ . 1]" 1
36 1 4 G H3' 1 5 U H5 4.000 2.600 5.400 4.906 4.514 5.259 . 0 0 "[ . 1]" 1
37 1 4 G H3' 1 5 U H6 4.000 2.600 5.400 3.666 3.244 3.929 . 0 0 "[ . 1]" 1
38 1 5 U H1' 1 5 U H5 4.000 2.600 5.400 5.363 5.312 5.405 0.005 4 0 "[ . 1]" 1
39 1 5 U H1' 1 5 U H6 4.000 2.600 5.400 3.599 3.519 3.667 . 0 0 "[ . 1]" 1
40 1 5 U H2' 1 5 U H5 4.000 2.600 5.400 4.889 4.512 5.098 . 0 0 "[ . 1]" 1
41 1 5 U H2' 1 5 U H6 3.000 . 4.000 3.483 2.863 3.775 . 0 0 "[ . 1]" 1
42 1 5 U H1' 1 6 C H5 4.000 2.600 5.400 5.442 4.872 5.560 0.160 2 0 "[ . 1]" 1
43 1 5 U H1' 1 6 C H6 4.000 2.600 5.400 4.825 3.994 5.299 . 0 0 "[ . 1]" 1
44 1 5 U H3' 1 6 C H5 4.000 2.600 5.400 4.578 4.182 5.388 . 0 0 "[ . 1]" 1
45 1 5 U H3' 1 5 U H6 3.000 . 4.000 3.146 2.871 4.045 0.045 4 0 "[ . 1]" 1
46 1 5 U H6 1 6 C H6 4.000 2.600 6.000 4.571 4.356 4.830 . 0 0 "[ . 1]" 1
47 1 5 U H1' 1 7 G H8 4.000 2.600 6.000 4.546 3.265 5.387 . 0 0 "[ . 1]" 1
48 1 5 U H2' 1 7 G H8 4.000 2.600 5.400 2.801 2.473 3.650 0.127 9 0 "[ . 1]" 1
49 1 5 U H6 1 7 G H8 4.000 2.600 6.000 5.992 5.663 6.150 0.150 2 0 "[ . 1]" 1
50 1 6 C H1' 1 6 C H6 4.000 2.600 5.400 3.319 3.237 3.440 . 0 0 "[ . 1]" 1
51 1 6 C H2' 1 6 C H5 4.000 2.600 5.400 5.318 5.154 5.417 0.017 2 0 "[ . 1]" 1
52 1 6 C H2' 1 6 C H6 3.000 . 4.400 3.950 3.711 4.086 . 0 0 "[ . 1]" 1
53 1 6 C H2' 1 7 G H8 4.000 2.600 6.000 5.108 4.720 5.555 . 0 0 "[ . 1]" 1
54 1 6 C H1' 1 7 G H1' 4.000 2.600 6.000 5.663 5.344 6.064 0.064 5 0 "[ . 1]" 1
55 1 5 U H2' 1 6 C H5 4.000 2.600 6.000 3.680 3.179 3.842 . 0 0 "[ . 1]" 1
56 1 7 G H1' 1 7 G H8 4.000 2.600 5.400 3.596 3.566 3.617 . 0 0 "[ . 1]" 1
57 1 7 G H2' 1 7 G H8 4.000 2.600 5.400 4.189 4.163 4.228 . 0 0 "[ . 1]" 1
58 1 7 G H3' 1 7 G H8 3.000 . 4.000 4.136 4.061 4.241 0.241 4 0 "[ . 1]" 1
59 1 6 C H1' 1 7 G H5' 4.000 2.600 6.000 4.239 2.948 5.284 . 0 0 "[ . 1]" 1
60 1 7 G Q5' 1 7 G H8 4.000 2.600 5.400 3.069 2.456 3.750 0.144 1 0 "[ . 1]" 1
61 1 7 G H1' 1 8 G H8 4.000 2.600 5.400 4.817 4.693 5.024 . 0 0 "[ . 1]" 1
62 1 7 G H2' 1 8 G H8 2.400 . 3.000 2.304 2.241 2.467 . 0 0 "[ . 1]" 1
63 1 7 G H8 1 8 G H8 4.000 2.600 5.400 4.534 4.319 4.659 . 0 0 "[ . 1]" 1
64 1 7 G H1' 1 8 G H1' 4.000 2.600 6.000 6.228 6.097 6.334 0.334 7 0 "[ . 1]" 1
65 1 8 G H1' 1 8 G H8 4.000 2.600 5.400 3.656 3.622 3.679 . 0 0 "[ . 1]" 1
66 1 8 G H2' 1 8 G H8 3.000 . 4.000 4.008 3.962 4.075 0.075 9 0 "[ . 1]" 1
67 1 8 G H1' 1 9 C H6 4.000 2.600 6.000 5.501 5.033 5.742 . 0 0 "[ . 1]" 1
68 1 8 G H2' 1 9 C H5 3.000 . 4.000 3.502 2.996 3.894 . 0 0 "[ . 1]" 1
69 1 8 G H2' 1 9 C H6 2.400 . 3.000 2.751 2.379 2.953 . 0 0 "[ . 1]" 1
70 1 8 G H8 1 9 C H5 4.000 2.600 5.400 5.069 4.665 5.422 0.022 3 0 "[ . 1]" 1
71 1 8 G H1' 1 9 C H5 4.000 2.600 6.000 5.905 5.350 6.138 0.138 10 0 "[ . 1]" 1
72 1 8 G H3' 1 9 C H6 3.000 . 4.000 3.860 3.735 4.009 0.009 10 0 "[ . 1]" 1
73 1 9 C H1' 1 9 C H5 4.000 2.600 6.000 5.436 5.433 5.438 . 0 0 "[ . 1]" 1
74 1 9 C H1' 1 9 C H6 4.000 2.600 5.400 3.732 3.726 3.735 . 0 0 "[ . 1]" 1
75 1 9 C H2' 1 9 C H5 4.000 2.600 6.000 4.503 4.393 4.602 . 0 0 "[ . 1]" 1
76 1 9 C H2' 1 9 C H6 3.000 . 4.000 2.797 2.623 2.954 . 0 0 "[ . 1]" 1
77 1 9 C H3' 1 9 C H5 4.000 2.600 5.400 4.602 4.484 4.704 . 0 0 "[ . 1]" 1
78 1 9 C H3' 1 9 C H6 3.000 . 4.000 2.351 2.212 2.438 . 0 0 "[ . 1]" 1
79 1 9 C H1' 1 10 C H1' 4.000 2.600 6.000 4.518 4.080 4.957 . 0 0 "[ . 1]" 1
80 1 9 C H1' 1 10 C H6 4.000 2.600 5.400 5.244 4.918 5.453 0.053 5 0 "[ . 1]" 1
81 1 9 C H5 1 10 C H5 3.000 . 4.000 3.999 3.606 4.136 0.136 9 0 "[ . 1]" 1
82 1 9 C H6 1 10 C H6 4.000 2.600 5.400 4.869 4.375 5.079 . 0 0 "[ . 1]" 1
83 1 9 C H1' 1 10 C H5 4.000 2.600 6.000 6.027 5.673 6.229 0.229 9 0 "[ . 1]" 1
84 1 10 C H1' 1 10 C H6 3.000 . 4.000 3.726 3.715 3.734 . 0 0 "[ . 1]" 1
85 1 10 C H3' 1 10 C H6 2.400 . 3.000 2.372 2.222 2.493 . 0 0 "[ . 1]" 1
86 1 10 C H1' 1 11 C H6 4.000 2.600 6.000 6.042 5.397 6.265 0.265 9 0 "[ . 1]" 1
87 1 10 C H2' 1 10 C H6 2.400 . 3.400 2.850 2.360 3.058 . 0 0 "[ . 1]" 1
88 1 10 C H2' 1 11 C H6 2.400 . 3.400 3.501 2.834 3.735 0.335 6 0 "[ . 1]" 1
89 1 10 C H2' 1 11 C H5 4.000 2.600 6.000 4.497 2.590 5.139 0.010 5 0 "[ . 1]" 1
90 1 10 C H3' 1 10 C H5 3.000 . 4.600 4.587 4.440 4.719 0.119 9 0 "[ . 1]" 1
91 1 10 C H3' 1 11 C H5 3.000 . 4.600 3.754 3.107 4.736 0.136 3 0 "[ . 1]" 1
92 1 10 C H3' 1 11 C H6 3.000 . 4.600 3.211 2.595 4.138 . 0 0 "[ . 1]" 1
93 1 10 C H5 1 11 C H5 3.000 . 4.000 3.150 2.339 3.954 . 0 0 "[ . 1]" 1
94 1 9 C H2' 1 10 C H5 3.000 . 4.600 3.608 3.404 3.689 . 0 0 "[ . 1]" 1
95 1 9 C H3' 1 10 C H5 3.000 . 4.600 4.483 3.430 4.725 0.125 2 0 "[ . 1]" 1
96 1 10 C H5 1 11 C H5'' 4.000 2.600 6.000 5.896 4.645 6.355 0.355 5 0 "[ . 1]" 1
97 1 10 C H6 1 11 C H5 3.000 . 4.000 3.104 2.442 3.997 . 0 0 "[ . 1]" 1
98 1 11 C H1' 1 11 C H6 3.000 . 4.000 3.717 3.702 3.725 . 0 0 "[ . 1]" 1
99 1 11 C H2' 1 11 C H6 2.400 . 3.000 2.734 2.254 3.023 0.023 9 0 "[ . 1]" 1
100 1 11 C H2' 1 12 G H8 3.000 . 4.000 3.906 3.119 4.324 0.324 1 0 "[ . 1]" 1
101 1 10 C H6 1 11 C H3' 4.000 2.600 6.000 5.805 5.288 6.300 0.300 5 0 "[ . 1]" 1
102 1 11 C H3' 1 11 C H6 3.000 . 4.600 2.367 2.190 2.524 . 0 0 "[ . 1]" 1
103 1 11 C H3' 1 12 G H8 3.000 . 4.600 4.200 3.594 4.395 . 0 0 "[ . 1]" 1
104 1 11 C H5 1 11 C H5' 3.000 . 4.600 4.284 3.768 4.954 0.354 5 0 "[ . 1]" 1
105 1 11 C H3' 1 11 C H5 3.000 . 4.600 4.598 4.521 4.693 0.093 10 0 "[ . 1]" 1
106 1 11 C H6 1 12 G H8 4.000 2.600 5.400 5.406 5.252 5.457 0.057 2 0 "[ . 1]" 1
107 1 11 C H5' 1 11 C H6 2.400 . 3.400 2.331 1.944 3.033 . 0 0 "[ . 1]" 1
108 1 11 C H1' 1 12 G H8 4.000 2.600 6.000 3.778 2.857 5.664 . 0 0 "[ . 1]" 1
109 1 12 G H1' 1 12 G H8 4.000 2.600 5.400 3.915 3.911 3.917 . 0 0 "[ . 1]" 1
110 1 12 G H3' 1 12 G H8 3.000 . 4.000 2.464 2.388 2.596 . 0 0 "[ . 1]" 1
111 1 12 G H3' 1 13 A H8 3.000 . 4.000 3.650 3.286 3.999 . 0 0 "[ . 1]" 1
112 1 12 G H2' 1 13 A H1' 4.000 2.600 5.400 4.126 3.918 4.347 . 0 0 "[ . 1]" 1
113 1 12 G H5' 1 12 G H8 3.000 . 4.000 3.688 3.079 4.121 0.121 1 0 "[ . 1]" 1
114 1 12 G H5'' 1 12 G H8 3.000 . 4.000 3.986 3.848 4.123 0.123 7 0 "[ . 1]" 1
115 1 12 G H1' 1 13 A H8 4.000 2.600 5.400 5.003 4.793 5.425 0.025 6 0 "[ . 1]" 1
116 1 12 G H1' 1 13 A H1' 4.000 2.600 6.000 4.961 4.784 5.135 . 0 0 "[ . 1]" 1
117 1 13 A H1' 1 13 A H8 4.000 2.600 5.400 3.905 3.900 3.907 . 0 0 "[ . 1]" 1
118 1 13 A H2' 1 13 A H8 3.000 . 4.000 2.875 2.841 2.915 . 0 0 "[ . 1]" 1
119 1 13 A H1' 1 13 A H2 4.000 2.600 5.400 4.474 4.470 4.482 . 0 0 "[ . 1]" 1
120 1 13 A H3' 1 13 A H8 3.000 . 4.000 4.095 4.016 4.154 0.154 10 0 "[ . 1]" 1
121 1 13 A H3' 1 14 C H5 4.000 2.600 5.400 5.175 4.657 5.368 . 0 0 "[ . 1]" 1
122 1 13 A H3' 1 14 C H6 3.000 . 4.000 4.180 4.064 4.318 0.318 9 0 "[ . 1]" 1
123 1 13 A H1' 1 14 C H6 4.000 2.600 5.400 4.234 3.267 4.460 . 0 0 "[ . 1]" 1
124 1 13 A H2' 1 14 C H6 2.400 . 3.000 2.336 2.260 2.450 . 0 0 "[ . 1]" 1
125 1 13 A H1' 1 14 C H1' 4.000 2.600 6.000 5.790 5.624 5.905 . 0 0 "[ . 1]" 1
126 1 13 A H2 1 14 C H1' 4.000 3.000 5.000 4.955 4.290 5.059 0.059 7 0 "[ . 1]" 1
127 1 13 A H1' 1 14 C H5 4.000 2.600 6.000 5.188 4.127 5.465 . 0 0 "[ . 1]" 1
128 1 13 A H2' 1 14 C H5 3.000 . 4.000 3.134 2.429 3.382 . 0 0 "[ . 1]" 1
129 1 13 A H2' 1 14 C H1' 4.000 2.600 6.000 5.546 5.417 5.948 . 0 0 "[ . 1]" 1
130 1 13 A H8 1 14 C H5 4.000 2.600 5.400 3.583 3.194 3.687 . 0 0 "[ . 1]" 1
131 1 13 A H8 1 14 C H6 4.000 2.600 5.400 4.544 4.473 4.637 . 0 0 "[ . 1]" 1
132 1 14 C H1' 1 14 C H6 4.000 2.600 5.400 3.666 3.662 3.678 . 0 0 "[ . 1]" 1
133 1 14 C H2' 1 14 C H6 3.000 . 4.000 3.360 3.203 3.412 . 0 0 "[ . 1]" 1
134 1 14 C H3' 1 14 C H5 4.000 2.600 5.400 4.596 4.535 4.776 . 0 0 "[ . 1]" 1
135 1 14 C H3' 1 14 C H6 2.400 . 3.000 2.643 2.621 2.710 . 0 0 "[ . 1]" 1
136 1 14 C H1' 1 14 C H4' 3.000 . 4.000 3.314 3.099 3.382 . 0 0 "[ . 1]" 1
137 1 14 C H1' 1 15 U H1' 4.000 2.600 6.000 5.625 5.194 5.806 . 0 0 "[ . 1]" 1
138 1 14 C H1' 1 15 U H6 4.000 2.600 5.400 5.364 5.282 5.492 0.092 8 0 "[ . 1]" 1
139 1 14 C H2' 1 15 U H6 2.400 . 3.000 3.014 2.903 3.107 0.107 4 0 "[ . 1]" 1
140 1 14 C H5 1 15 U H5 3.000 . 4.400 3.195 3.093 3.332 . 0 0 "[ . 1]" 1
141 1 14 C H6 1 15 U H5 4.000 2.600 5.400 4.686 4.570 4.782 . 0 0 "[ . 1]" 1
142 1 14 C H5 1 15 U H6 4.000 2.600 5.400 4.175 3.806 4.433 . 0 0 "[ . 1]" 1
143 1 14 C H6 1 15 U H6 4.000 2.600 5.400 4.365 4.100 4.545 . 0 0 "[ . 1]" 1
144 1 14 C H2' 1 15 U H1' 4.000 2.600 5.400 4.205 3.531 4.491 . 0 0 "[ . 1]" 1
145 1 15 U H2' 1 15 U H6 3.000 . 4.000 3.541 3.404 3.782 . 0 0 "[ . 1]" 1
146 1 15 U H2' 1 16 U H6 4.000 2.600 5.400 3.650 3.462 3.787 . 0 0 "[ . 1]" 1
147 1 15 U H1' 1 16 U H6 4.000 2.600 6.000 4.331 4.207 4.403 . 0 0 "[ . 1]" 1
148 1 15 U H2' 1 16 U H5 4.000 2.600 5.400 5.232 5.005 5.362 . 0 0 "[ . 1]" 1
149 1 15 U H3' 1 15 U H6 3.000 . 4.000 3.483 3.316 3.807 . 0 0 "[ . 1]" 1
150 1 16 U H1' 1 16 U H6 4.000 2.600 5.400 3.736 3.735 3.737 . 0 0 "[ . 1]" 1
151 1 16 U H2' 1 16 U H6 2.400 . 3.000 2.300 2.276 2.345 . 0 0 "[ . 1]" 1
152 1 16 U H4' 1 16 U H6 4.000 2.600 5.400 4.427 4.377 4.456 . 0 0 "[ . 1]" 1
153 1 16 U H1' 1 16 U H5 4.000 2.600 5.400 5.439 5.439 5.440 0.040 2 0 "[ . 1]" 1
154 1 16 U H3' 1 16 U H6 3.000 . 4.000 3.612 3.582 3.649 . 0 0 "[ . 1]" 1
155 1 16 U H2' 1 16 U H5 4.000 2.600 5.400 4.266 4.253 4.290 . 0 0 "[ . 1]" 1
156 1 16 U H3' 1 16 U H5 4.000 2.600 6.000 5.951 5.927 5.985 . 0 0 "[ . 1]" 1
157 1 28 A H1' 1 29 C H1' 4.000 2.600 6.000 8.483 8.304 8.651 2.651 1 10 [+**-******] 1
158 1 29 C H2' 1 30 C H1' 4.000 2.600 6.000 3.374 2.955 3.530 . 0 0 "[ . 1]" 1
159 1 30 C H2' 1 31 U H6 2.400 . 3.000 2.353 2.202 2.404 . 0 0 "[ . 1]" 1
160 1 30 C H2' 1 31 U H5 3.000 2.600 4.000 3.917 3.813 3.990 . 0 0 "[ . 1]" 1
161 1 30 C H1' 1 31 U H6 4.000 2.600 5.400 5.098 4.915 5.146 . 0 0 "[ . 1]" 1
162 1 31 U H1' 1 31 U H6 4.000 2.600 5.400 3.644 3.634 3.657 . 0 0 "[ . 1]" 1
163 1 31 U H1' 1 31 U H5 4.000 2.600 6.000 5.381 5.375 5.390 . 0 0 "[ . 1]" 1
164 1 31 U H1' 1 32 C H6 4.000 2.600 5.400 4.902 4.654 4.998 . 0 0 "[ . 1]" 1
165 1 31 U H6 1 32 C H6 4.000 2.600 6.000 4.774 4.680 4.873 . 0 0 "[ . 1]" 1
166 1 31 U H2' 1 32 C H6 2.400 . 3.000 2.171 2.061 2.237 . 0 0 "[ . 1]" 1
167 1 32 C H1' 1 32 C H6 4.000 2.600 5.400 3.674 3.614 3.731 . 0 0 "[ . 1]" 1
168 1 32 C H2' 1 32 C H6 3.000 . 4.000 3.140 2.641 3.630 . 0 0 "[ . 1]" 1
169 1 32 C H3' 1 32 C H5 4.000 2.600 5.400 4.899 4.866 4.914 . 0 0 "[ . 1]" 1
170 1 32 C H3' 1 32 C H6 2.400 . 3.000 2.818 2.560 3.058 0.058 10 0 "[ . 1]" 1
171 1 1 G H1 1 32 C Q4 3.000 . 4.200 25.720 23.911 27.347 23.147 5 10 [****+****-] 1
172 1 1 G H1 1 32 C H1' 4.000 . 5.400 27.321 25.710 29.095 23.695 5 10 [****+****-] 1
173 1 1 G H1 1 31 U H3 4.000 . 5.400 31.433 29.469 33.330 27.930 5 10 [****+****-] 1
174 1 1 G H1 1 2 A H1' 3.000 . 4.200 4.364 4.337 4.395 0.195 5 0 "[ . 1]" 1
175 1 1 G H1 1 2 A H2 3.000 . 4.200 3.289 2.945 3.549 . 0 0 "[ . 1]" 1
176 1 2 A H2 1 31 U H3 2.400 . 3.000 29.286 27.458 31.237 28.237 5 10 [****+****-] 1
177 1 2 A Q6 1 31 U H3 3.000 . 4.200 24.414 22.889 26.117 21.917 5 10 [****+****-] 1
178 1 31 U H3 1 32 C Q4 4.000 . 5.400 3.242 2.938 3.408 . 0 0 "[ . 1]" 1
179 1 3 G H1' 1 31 U H3 4.000 . 5.400 25.551 23.855 27.373 21.973 5 10 [****+****-] 1
180 1 3 G H1 1 31 U H1' 4.000 . 6.000 26.449 25.163 28.169 22.169 5 10 [****+****-] 1
181 1 3 G H1 1 31 U H3 4.000 . 5.400 25.712 24.497 27.458 22.058 5 10 [****+****-] 1
182 1 3 G H1 1 4 G H1 4.000 . 5.400 3.665 3.445 3.869 . 0 0 "[ . 1]" 1
183 1 3 G H1 1 4 G H1' 4.000 . 6.000 6.203 6.167 6.233 0.233 4 0 "[ . 1]" 1
184 1 3 G H22 1 4 G H1 4.000 . 5.400 5.196 4.974 5.372 . 0 0 "[ . 1]" 1
185 1 7 G H1 1 8 G H1 4.000 . 5.400 4.180 3.955 4.484 . 0 0 "[ . 1]" 1
186 1 7 G H1 1 28 A H1' 4.000 . 5.400 25.924 24.596 27.667 22.267 7 10 [******+**-] 1
187 1 7 G H1 1 8 G H1' 4.000 . 5.400 5.026 4.500 5.384 . 0 0 "[ . 1]" 1
188 1 12 G H1 1 13 A H2 4.000 . 5.400 3.346 3.181 3.472 . 0 0 "[ . 1]" 1
189 1 12 G H1 1 13 A H1' 4.000 . 5.400 5.589 5.465 5.691 0.291 7 0 "[ . 1]" 1
190 1 12 G H1 1 13 A H62 4.000 . 5.400 5.471 5.363 5.530 0.130 4 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 16
_Distance_constraint_stats_list.Viol_count 160
_Distance_constraint_stats_list.Viol_total 39933.727
_Distance_constraint_stats_list.Viol_max 28.986
_Distance_constraint_stats_list.Viol_rms 1.7861
_Distance_constraint_stats_list.Viol_average_all_restraints 24.9586
_Distance_constraint_stats_list.Viol_average_violations_only 24.9586
_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 1464.172 27.791 5 10 [****+****-]
1 2 A 971.125 28.398 5 10 [****+****-]
1 3 G 514.486 28.020 5 10 [****+****-]
1 4 G 511.200 28.040 5 10 [****+****-]
1 5 U 532.390 28.986 7 10 [******+*-*]
1 28 A 532.390 28.986 7 10 [******+*-*]
1 29 C 511.200 28.040 5 10 [****+****-]
1 30 C 514.486 28.020 5 10 [****+****-]
1 31 U 971.125 28.398 5 10 [****+****-]
1 32 C 1464.172 27.791 5 10 [****+****-]
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 N1 1 32 C N3 2.950 2.750 3.150 27.938 25.933 29.874 26.724 5 10 [****+****-] 2
2 1 1 G O6 1 32 C N4 2.910 2.710 3.110 28.147 26.214 29.989 26.879 5 10 [****+****-] 2
3 1 1 G N2 1 32 C O2 2.860 2.660 3.060 27.824 25.777 29.856 26.796 5 10 [****+****-] 2
4 1 1 G H1 1 32 C N3 1.950 . 2.150 28.007 26.058 29.941 27.791 5 10 [****+****-] 2
5 1 1 G O6 1 32 C Q4 1.910 . 2.110 25.233 23.506 26.864 24.754 5 10 [****+****-] 2
6 1 1 G Q2 1 32 C O2 1.860 . 2.060 24.909 23.084 26.719 24.659 5 10 [****+****-] 2
7 1 2 A N1 1 31 U N3 2.730 2.530 2.930 28.192 26.350 30.124 27.194 5 10 [****+****-] 2
8 1 2 A N6 1 31 U O4 2.920 2.720 3.120 26.835 24.994 28.757 25.637 5 10 [****+****-] 2
9 1 2 A N1 1 31 U H3 1.730 . 1.930 28.387 26.599 30.328 28.398 5 10 [****+****-] 2
10 1 2 A Q6 1 31 U O4 1.920 . 2.120 23.799 22.181 25.508 23.388 5 10 [****+****-] 2
11 1 3 G N1 1 30 C N3 2.950 2.750 3.150 28.290 26.728 30.010 26.860 5 10 [****+****-] 2
12 1 3 G H1 1 30 C N3 1.950 . 2.150 28.458 26.990 30.170 28.020 5 10 [****+****-] 2
13 1 4 G N1 1 29 C N3 2.950 2.750 3.150 28.135 26.569 30.017 26.867 5 10 [****+****-] 2
14 1 4 G H1 1 29 C N3 1.950 . 2.150 28.285 26.773 30.190 28.040 5 10 [****+****-] 2
15 1 5 U N3 1 28 A N1 2.730 2.430 3.030 29.039 27.836 30.740 27.710 7 10 [******+*-*] 2
16 1 5 U H3 1 28 A N1 1.730 . 2.030 29.260 28.063 31.016 28.986 7 10 [******+*-*] 2
stop_
save_
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