NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
439169 |
2k65   |
15858 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2k65
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 221
_Distance_constraint_stats_list.Viol_count 1007
_Distance_constraint_stats_list.Viol_total 3158.873
_Distance_constraint_stats_list.Viol_max 0.445
_Distance_constraint_stats_list.Viol_rms 0.0825
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0357
_Distance_constraint_stats_list.Viol_average_violations_only 0.1568
_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 2.959 0.100 16 0 "[ . 1 . 2]"
1 2 G 8.523 0.235 1 0 "[ . 1 . 2]"
1 3 C 9.037 0.235 1 0 "[ . 1 . 2]"
1 4 A 36.584 0.349 6 0 "[ . 1 . 2]"
1 5 C 35.754 0.445 18 0 "[ . 1 . 2]"
1 6 U 26.505 0.306 9 0 "[ . 1 . 2]"
1 7 G 12.033 0.247 20 0 "[ . 1 . 2]"
2 1 C 10.969 0.411 15 0 "[ . 1 . 2]"
2 2 A 16.047 0.247 20 0 "[ . 1 . 2]"
2 3 G 10.601 0.268 15 0 "[ . 1 . 2]"
2 4 U 12.909 0.280 10 0 "[ . 1 . 2]"
2 5 G 21.863 0.349 6 0 "[ . 1 . 2]"
2 6 U 30.528 0.328 16 0 "[ . 1 . 2]"
2 7 C 25.106 0.374 2 0 "[ . 1 . 2]"
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 3.800 . 4.500 3.858 3.852 3.862 . 0 0 "[ . 1 . 2]" 1
2 1 1 G H2' 1 1 G H8 3.800 . 4.500 3.552 3.513 3.593 . 0 0 "[ . 1 . 2]" 1
3 1 1 G H3' 1 1 G H8 2.500 . 3.000 2.212 2.194 2.236 . 0 0 "[ . 1 . 2]" 1
4 1 1 G H4' 1 1 G H8 5.000 3.000 6.000 3.935 3.894 4.013 . 0 0 "[ . 1 . 2]" 1
5 1 1 G H5' 1 1 G H8 3.800 . 4.500 3.099 2.909 3.285 . 0 0 "[ . 1 . 2]" 1
6 1 1 G H5'' 1 1 G H8 3.800 . 4.500 3.391 3.277 3.581 . 0 0 "[ . 1 . 2]" 1
7 1 1 G H1' 1 2 G H1' 5.000 3.000 6.000 6.067 6.055 6.083 0.083 16 0 "[ . 1 . 2]" 1
8 1 1 G H1' 1 2 G H8 5.000 3.000 5.700 4.692 4.670 4.716 . 0 0 "[ . 1 . 2]" 1
9 1 1 G H2' 1 2 G H1' 5.000 3.000 6.000 4.643 4.596 4.673 . 0 0 "[ . 1 . 2]" 1
10 1 1 G H2' 1 2 G H8 3.800 . 4.500 2.175 2.166 2.185 . 0 0 "[ . 1 . 2]" 1
11 1 1 G H3' 1 2 G H8 3.800 . 4.500 3.402 3.290 3.480 . 0 0 "[ . 1 . 2]" 1
12 1 1 G H8 1 2 G H8 3.800 . 4.500 4.581 4.568 4.600 0.100 16 0 "[ . 1 . 2]" 1
13 1 2 G H1' 1 2 G H8 3.800 . 4.500 3.839 3.833 3.845 . 0 0 "[ . 1 . 2]" 1
14 1 2 G H2' 1 2 G H8 3.800 . 4.500 3.712 3.685 3.747 . 0 0 "[ . 1 . 2]" 1
15 1 2 G H3' 1 2 G H8 2.500 . 3.000 2.378 2.355 2.399 . 0 0 "[ . 1 . 2]" 1
16 1 2 G H4' 1 2 G H8 5.000 3.000 6.000 4.262 4.230 4.286 . 0 0 "[ . 1 . 2]" 1
17 1 2 G H1' 1 3 C H1' 3.800 . 4.500 4.724 4.701 4.735 0.235 1 0 "[ . 1 . 2]" 1
18 1 2 G H1' 1 3 C H5 5.000 3.000 6.000 5.541 5.520 5.562 . 0 0 "[ . 1 . 2]" 1
19 1 2 G H1' 1 3 C H6 3.800 . 4.500 4.358 4.328 4.393 . 0 0 "[ . 1 . 2]" 1
20 1 2 G H2' 1 3 C H1' 3.800 . 4.500 3.547 3.527 3.558 . 0 0 "[ . 1 . 2]" 1
21 1 2 G H2' 1 3 C H5 3.800 . 4.500 4.083 4.039 4.116 . 0 0 "[ . 1 . 2]" 1
22 1 2 G H2' 1 3 C H6 3.800 . 4.500 2.064 2.060 2.071 . 0 0 "[ . 1 . 2]" 1
23 1 2 G H3' 1 3 C H5 3.800 . 4.500 3.566 3.493 3.623 . 0 0 "[ . 1 . 2]" 1
24 1 2 G H3' 1 3 C H6 3.800 . 4.500 2.762 2.702 2.797 . 0 0 "[ . 1 . 2]" 1
25 1 2 G H8 1 3 C H5 2.500 . 3.000 3.054 3.038 3.075 0.075 8 0 "[ . 1 . 2]" 1
26 1 2 G H8 1 3 C H6 3.800 . 4.500 3.663 3.623 3.716 . 0 0 "[ . 1 . 2]" 1
27 1 3 C H1' 1 3 C H5 5.000 3.000 6.000 5.327 5.320 5.334 . 0 0 "[ . 1 . 2]" 1
28 1 3 C H1' 1 3 C H6 3.800 . 4.500 3.599 3.587 3.612 . 0 0 "[ . 1 . 2]" 1
29 1 3 C H2' 1 3 C H5 5.000 3.000 6.000 5.245 5.214 5.267 . 0 0 "[ . 1 . 2]" 1
30 1 3 C H2' 1 3 C H6 3.800 . 4.500 3.795 3.749 3.828 . 0 0 "[ . 1 . 2]" 1
31 1 3 C H3' 1 3 C H5 3.800 . 4.500 4.595 4.572 4.620 0.120 8 0 "[ . 1 . 2]" 1
32 1 3 C H3' 1 3 C H6 2.500 . 3.000 2.714 2.672 2.751 . 0 0 "[ . 1 . 2]" 1
33 1 3 C H4' 1 3 C H5 6.000 4.000 7.000 6.566 6.556 6.574 . 0 0 "[ . 1 . 2]" 1
34 1 3 C H4' 1 3 C H6 3.800 . 4.500 4.163 4.150 4.175 . 0 0 "[ . 1 . 2]" 1
35 1 3 C H5'' 1 3 C H6 3.800 . 4.500 4.264 4.227 4.298 . 0 0 "[ . 1 . 2]" 1
36 1 3 C H1' 1 4 A H1' 5.000 3.000 6.000 5.506 5.310 5.668 . 0 0 "[ . 1 . 2]" 1
37 1 3 C H1' 1 4 A H8 3.800 . 4.500 4.579 4.556 4.607 0.107 14 0 "[ . 1 . 2]" 1
38 1 3 C H2' 1 4 A H8 2.500 . 3.000 2.103 2.092 2.114 . 0 0 "[ . 1 . 2]" 1
39 1 3 C H3' 1 4 A H8 3.800 . 4.500 3.150 3.109 3.182 . 0 0 "[ . 1 . 2]" 1
40 1 3 C H5 1 4 A H8 5.000 3.000 6.000 4.958 4.863 5.067 . 0 0 "[ . 1 . 2]" 1
41 1 3 C H6 1 4 A H8 3.800 . 4.500 4.387 4.298 4.467 . 0 0 "[ . 1 . 2]" 1
42 1 4 A H1' 1 4 A H2 3.800 . 4.500 4.665 4.655 4.675 0.175 20 0 "[ . 1 . 2]" 1
43 1 4 A H1' 1 4 A H8 3.800 . 4.500 3.730 3.725 3.734 . 0 0 "[ . 1 . 2]" 1
44 1 4 A H2 1 4 A H2' 3.800 . 4.500 4.648 4.637 4.667 0.167 6 0 "[ . 1 . 2]" 1
45 1 4 A H2' 1 4 A H8 3.800 . 4.500 3.905 3.889 3.921 . 0 0 "[ . 1 . 2]" 1
46 1 4 A H3' 1 4 A H8 2.500 . 3.000 2.986 2.927 3.022 0.022 18 0 "[ . 1 . 2]" 1
47 1 4 A H4' 1 4 A H8 5.000 3.000 6.000 4.415 4.383 4.436 . 0 0 "[ . 1 . 2]" 1
48 1 4 A H5'' 1 4 A H8 3.800 . 4.500 4.451 4.368 4.508 0.008 18 0 "[ . 1 . 2]" 1
49 1 4 A H2 1 4 A H8 5.000 3.000 6.000 6.333 6.331 6.335 0.335 5 0 "[ . 1 . 2]" 1
50 1 4 A H1' 1 5 C H1' 5.000 3.000 6.000 5.320 5.214 5.426 . 0 0 "[ . 1 . 2]" 1
51 1 4 A H1' 1 5 C H5 5.000 3.000 6.000 5.757 5.656 5.842 . 0 0 "[ . 1 . 2]" 1
52 1 4 A H1' 1 5 C H6 3.800 . 4.500 4.598 4.591 4.607 0.107 10 0 "[ . 1 . 2]" 1
53 1 4 A H2' 1 5 C H1' 3.800 . 4.500 4.098 4.030 4.172 . 0 0 "[ . 1 . 2]" 1
54 1 4 A H2' 1 5 C H5 3.800 . 4.500 3.769 3.714 3.811 . 0 0 "[ . 1 . 2]" 1
55 1 4 A H2' 1 5 C H6 2.500 . 3.000 2.056 2.050 2.066 . 0 0 "[ . 1 . 2]" 1
56 1 4 A H3' 1 5 C H5 3.800 . 4.500 3.881 3.784 3.980 . 0 0 "[ . 1 . 2]" 1
57 1 4 A H3' 1 5 C H6 3.800 . 4.500 3.343 3.299 3.382 . 0 0 "[ . 1 . 2]" 1
58 1 4 A H2 1 5 C H1' 2.500 . 3.000 2.680 2.607 2.781 . 0 0 "[ . 1 . 2]" 1
59 1 4 A H2 1 5 C H2' 5.000 3.000 6.000 5.134 5.069 5.219 . 0 0 "[ . 1 . 2]" 1
60 1 4 A H2 1 5 C H3' 5.000 3.000 6.000 6.089 6.062 6.117 0.117 15 0 "[ . 1 . 2]" 1
61 1 4 A H2 1 5 C H6 3.800 . 4.500 4.700 4.686 4.714 0.214 11 0 "[ . 1 . 2]" 1
62 1 4 A H2 2 4 U H1' 5.000 3.000 6.000 5.839 5.751 5.921 . 0 0 "[ . 1 . 2]" 1
63 1 4 A H2 2 4 U H2' 5.000 3.000 6.000 5.278 5.216 5.372 . 0 0 "[ . 1 . 2]" 1
64 1 4 A H2 2 5 G H1' 2.500 . 3.000 2.925 2.899 2.975 . 0 0 "[ . 1 . 2]" 1
65 1 4 A H2 2 5 G H2' 3.800 . 4.500 4.826 4.801 4.849 0.349 6 0 "[ . 1 . 2]" 1
66 1 4 A H2 2 5 G H8 3.800 . 4.500 4.602 4.579 4.631 0.131 20 0 "[ . 1 . 2]" 1
67 1 4 A H8 1 5 C H5 3.800 . 4.500 4.245 4.111 4.378 . 0 0 "[ . 1 . 2]" 1
68 1 4 A H8 1 5 C H6 3.800 . 4.500 4.787 4.767 4.814 0.314 20 0 "[ . 1 . 2]" 1
69 1 5 C H1' 1 5 C H5 5.000 3.000 6.000 5.323 5.317 5.331 . 0 0 "[ . 1 . 2]" 1
70 1 5 C H1' 1 5 C H6 3.800 . 4.500 3.610 3.601 3.622 . 0 0 "[ . 1 . 2]" 1
71 1 5 C H2' 1 5 C H5 5.000 3.000 6.000 5.041 5.025 5.063 . 0 0 "[ . 1 . 2]" 1
72 1 5 C H2' 1 5 C H6 3.800 . 4.500 3.562 3.529 3.599 . 0 0 "[ . 1 . 2]" 1
73 1 5 C H3' 1 5 C H5 3.800 . 4.500 4.569 4.544 4.589 0.089 5 0 "[ . 1 . 2]" 1
74 1 5 C H3' 1 5 C H6 2.500 . 3.000 2.639 2.588 2.682 . 0 0 "[ . 1 . 2]" 1
75 1 5 C H4' 1 5 C H5 5.000 3.000 6.000 6.434 6.424 6.445 0.445 18 0 "[ . 1 . 2]" 1
76 1 5 C H4' 1 5 C H6 5.000 3.000 6.000 4.047 4.034 4.060 . 0 0 "[ . 1 . 2]" 1
77 1 5 C H5 1 5 C H5'' 6.000 4.000 7.000 6.413 6.361 6.460 . 0 0 "[ . 1 . 2]" 1
78 1 5 C H5'' 1 5 C H6 3.800 . 4.500 4.178 4.141 4.219 . 0 0 "[ . 1 . 2]" 1
79 1 5 C H1' 1 6 U H1' 5.000 3.000 6.000 6.079 6.059 6.096 0.096 10 0 "[ . 1 . 2]" 1
80 1 5 C H1' 1 6 U H5 5.000 3.000 6.000 5.414 5.399 5.426 . 0 0 "[ . 1 . 2]" 1
81 1 5 C H1' 1 6 U H6 3.800 . 4.500 4.661 4.655 4.667 0.167 8 0 "[ . 1 . 2]" 1
82 1 5 C H2' 1 6 U H1' 3.800 . 4.500 4.248 4.217 4.267 . 0 0 "[ . 1 . 2]" 1
83 1 5 C H2' 1 6 U H5 3.800 . 4.500 3.817 3.805 3.826 . 0 0 "[ . 1 . 2]" 1
84 1 5 C H2' 1 6 U H6 2.500 . 3.000 2.141 2.136 2.148 . 0 0 "[ . 1 . 2]" 1
85 1 5 C H3' 1 6 U H5 3.800 . 4.500 3.757 3.690 3.810 . 0 0 "[ . 1 . 2]" 1
86 1 5 C H3' 1 6 U H6 3.800 . 4.500 3.015 2.952 3.049 . 0 0 "[ . 1 . 2]" 1
87 1 5 C H5 1 6 U H5 2.500 . 3.000 2.614 2.603 2.629 . 0 0 "[ . 1 . 2]" 1
88 1 5 C H5 1 6 U H6 3.800 . 4.500 4.622 4.607 4.640 0.140 10 0 "[ . 1 . 2]" 1
89 1 5 C H6 1 6 U H5 2.500 . 3.000 3.248 3.216 3.276 0.276 10 0 "[ . 1 . 2]" 1
90 1 5 C H6 1 6 U H6 3.800 . 4.500 4.029 3.997 4.072 . 0 0 "[ . 1 . 2]" 1
91 1 6 U H1' 1 6 U H5 5.000 3.000 6.000 5.403 5.399 5.405 . 0 0 "[ . 1 . 2]" 1
92 1 6 U H1' 1 6 U H6 3.800 . 4.500 3.676 3.670 3.679 . 0 0 "[ . 1 . 2]" 1
93 1 6 U H2' 1 6 U H5 5.000 3.000 6.000 4.562 4.545 4.582 . 0 0 "[ . 1 . 2]" 1
94 1 6 U H2' 1 6 U H6 2.500 . 3.000 2.915 2.903 2.933 . 0 0 "[ . 1 . 2]" 1
95 1 6 U H3' 1 6 U H5 5.000 3.000 6.000 5.480 5.466 5.498 . 0 0 "[ . 1 . 2]" 1
96 1 6 U H3' 1 6 U H6 2.500 . 3.000 3.293 3.278 3.306 0.306 9 0 "[ . 1 . 2]" 1
97 1 6 U H4' 1 6 U H5 6.000 4.000 7.000 6.708 6.701 6.714 . 0 0 "[ . 1 . 2]" 1
98 1 6 U H4' 1 6 U H6 5.000 3.000 6.000 4.324 4.316 4.329 . 0 0 "[ . 1 . 2]" 1
99 1 6 U H5 1 6 U H5'' 6.000 4.000 7.000 6.914 6.902 6.932 . 0 0 "[ . 1 . 2]" 1
100 1 6 U H5'' 1 6 U H6 3.800 . 4.500 4.564 4.554 4.577 0.077 18 0 "[ . 1 . 2]" 1
101 1 6 U H1' 1 7 G H1' 3.800 . 4.500 4.689 4.677 4.703 0.203 20 0 "[ . 1 . 2]" 1
102 1 6 U H1' 1 7 G H8 3.800 . 4.500 3.417 3.392 3.440 . 0 0 "[ . 1 . 2]" 1
103 1 6 U H1' 2 2 A H2 3.800 . 4.500 4.553 4.546 4.564 0.064 20 0 "[ . 1 . 2]" 1
104 1 6 U H2' 1 7 G H1' 5.000 3.000 6.000 5.467 5.453 5.480 . 0 0 "[ . 1 . 2]" 1
105 1 6 U H2' 1 7 G H8 2.500 . 3.000 2.078 2.075 2.083 . 0 0 "[ . 1 . 2]" 1
106 1 6 U H2' 2 2 A H2 5.000 3.000 6.000 5.768 5.741 5.800 . 0 0 "[ . 1 . 2]" 1
107 1 6 U H3' 1 7 G H8 3.800 . 4.500 4.160 4.146 4.171 . 0 0 "[ . 1 . 2]" 1
108 1 6 U H6 1 7 G H8 3.800 . 4.500 4.617 4.587 4.658 0.158 11 0 "[ . 1 . 2]" 1
109 1 7 G H1' 1 7 G H8 3.800 . 4.500 3.737 3.729 3.743 . 0 0 "[ . 1 . 2]" 1
110 1 7 G H1' 2 2 A H2 3.800 . 4.500 2.694 2.666 2.742 . 0 0 "[ . 1 . 2]" 1
111 1 7 G H2' 1 7 G H8 3.800 . 4.500 3.712 3.687 3.747 . 0 0 "[ . 1 . 2]" 1
112 1 7 G H2' 2 2 A H2 3.800 . 4.500 4.733 4.718 4.747 0.247 20 0 "[ . 1 . 2]" 1
113 1 7 G H3' 1 7 G H8 2.500 . 3.000 3.063 3.050 3.077 0.077 14 0 "[ . 1 . 2]" 1
114 1 7 G H4' 1 7 G H8 5.000 3.000 6.000 4.512 4.507 4.517 . 0 0 "[ . 1 . 2]" 1
115 1 7 G H8 2 2 A H2 3.800 . 4.500 4.350 4.342 4.367 . 0 0 "[ . 1 . 2]" 1
116 2 1 C H1' 2 1 C H5 5.000 3.000 6.000 5.305 5.290 5.318 . 0 0 "[ . 1 . 2]" 1
117 2 1 C H1' 2 1 C H6 3.800 . 4.500 3.513 3.491 3.533 . 0 0 "[ . 1 . 2]" 1
118 2 1 C H2' 2 1 C H5 5.000 3.000 6.000 5.368 5.342 5.406 . 0 0 "[ . 1 . 2]" 1
119 2 1 C H2' 2 1 C H6 6.000 4.000 7.000 3.994 3.964 4.034 0.036 15 0 "[ . 1 . 2]" 1
120 2 1 C H3' 2 1 C H5 3.800 . 4.500 4.214 4.164 4.270 . 0 0 "[ . 1 . 2]" 1
121 2 1 C H3' 2 1 C H6 2.500 . 3.000 2.777 2.705 2.858 . 0 0 "[ . 1 . 2]" 1
122 2 1 C H4' 2 1 C H5 5.000 3.000 6.000 5.988 5.979 5.996 . 0 0 "[ . 1 . 2]" 1
123 2 1 C H4' 2 1 C H6 3.800 . 4.500 3.658 3.655 3.663 . 0 0 "[ . 1 . 2]" 1
124 2 1 C H5 2 1 C H5'' 5.000 3.000 6.000 4.974 4.967 4.980 . 0 0 "[ . 1 . 2]" 1
125 2 1 C H5'' 2 1 C H6 3.800 . 4.500 3.246 3.218 3.275 . 0 0 "[ . 1 . 2]" 1
126 2 1 C H5 2 1 C H5' 3.800 . 4.500 4.865 4.811 4.911 0.411 15 0 "[ . 1 . 2]" 1
127 2 1 C H5' 2 1 C H6 2.500 . 3.000 2.840 2.806 2.870 . 0 0 "[ . 1 . 2]" 1
128 2 1 C H1' 2 2 A H1' 5.000 3.000 6.000 5.734 5.548 5.926 . 0 0 "[ . 1 . 2]" 1
129 2 1 C H1' 2 2 A H8 3.800 . 4.500 4.537 4.526 4.545 0.045 8 0 "[ . 1 . 2]" 1
130 2 1 C H2' 2 2 A H1' 5.000 3.000 6.000 4.159 4.074 4.264 . 0 0 "[ . 1 . 2]" 1
131 2 1 C H2' 2 2 A H8 2.500 . 3.000 2.159 2.154 2.167 . 0 0 "[ . 1 . 2]" 1
132 2 1 C H3' 2 2 A H8 3.800 . 4.500 2.754 2.680 2.822 . 0 0 "[ . 1 . 2]" 1
133 2 1 C H6 2 2 A H8 3.800 . 4.500 4.636 4.627 4.649 0.149 17 0 "[ . 1 . 2]" 1
134 2 2 A H1' 2 2 A H2 3.800 . 4.500 4.672 4.664 4.681 0.181 7 0 "[ . 1 . 2]" 1
135 2 2 A H1' 2 2 A H8 3.800 . 4.500 3.779 3.773 3.787 . 0 0 "[ . 1 . 2]" 1
136 2 2 A H2 2 2 A H2' 5.000 3.000 6.000 4.782 4.751 4.825 . 0 0 "[ . 1 . 2]" 1
137 2 2 A H2' 2 2 A H8 3.800 . 4.500 3.948 3.921 3.970 . 0 0 "[ . 1 . 2]" 1
138 2 2 A H3' 2 2 A H8 2.500 . 3.000 2.826 2.791 2.859 . 0 0 "[ . 1 . 2]" 1
139 2 2 A H4' 2 2 A H8 6.000 4.000 7.000 4.325 4.308 4.352 . 0 0 "[ . 1 . 2]" 1
140 2 2 A H5'' 2 2 A H8 3.800 . 4.500 4.289 4.248 4.341 . 0 0 "[ . 1 . 2]" 1
141 2 2 A H1' 2 3 G H1' 5.000 3.000 6.000 6.064 6.046 6.091 0.091 15 0 "[ . 1 . 2]" 1
142 2 2 A H1' 2 3 G H8 3.800 . 4.500 4.606 4.587 4.623 0.123 19 0 "[ . 1 . 2]" 1
143 2 2 A H2' 2 3 G H1' 3.800 . 4.500 4.167 4.150 4.190 . 0 0 "[ . 1 . 2]" 1
144 2 2 A H2' 2 3 G H8 3.800 . 4.500 2.077 2.064 2.088 . 0 0 "[ . 1 . 2]" 1
145 2 2 A H3' 2 3 G H8 3.800 . 4.500 2.796 2.760 2.832 . 0 0 "[ . 1 . 2]" 1
146 2 2 A H2 2 3 G H1' 3.800 . 4.500 4.444 4.349 4.521 0.021 8 0 "[ . 1 . 2]" 1
147 2 2 A H2 2 3 G H2' 6.000 4.000 7.000 6.482 6.394 6.560 . 0 0 "[ . 1 . 2]" 1
148 2 2 A H2 2 3 G H8 5.000 3.000 6.000 5.322 5.249 5.393 . 0 0 "[ . 1 . 2]" 1
149 2 2 A H8 2 3 G H8 3.800 . 4.500 4.416 4.338 4.493 . 0 0 "[ . 1 . 2]" 1
150 2 3 G H1' 2 3 G H8 3.800 . 4.500 3.785 3.781 3.790 . 0 0 "[ . 1 . 2]" 1
151 2 3 G H2' 2 3 G H8 3.800 . 4.500 3.688 3.663 3.707 . 0 0 "[ . 1 . 2]" 1
152 2 3 G H3' 2 3 G H8 3.800 . 4.500 3.234 3.203 3.266 . 0 0 "[ . 1 . 2]" 1
153 2 3 G H4' 2 3 G H8 5.000 3.000 6.000 4.481 4.453 4.494 . 0 0 "[ . 1 . 2]" 1
154 2 3 G H5'' 2 3 G H8 3.800 . 4.500 4.466 4.383 4.510 0.010 5 0 "[ . 1 . 2]" 1
155 2 3 G H1' 2 4 U H1' 3.800 . 4.500 4.735 4.714 4.768 0.268 15 0 "[ . 1 . 2]" 1
156 2 3 G H1' 2 4 U H5 5.000 3.000 6.000 5.194 5.114 5.370 . 0 0 "[ . 1 . 2]" 1
157 2 3 G H1' 2 4 U H6 3.800 . 4.500 4.172 4.121 4.244 . 0 0 "[ . 1 . 2]" 1
158 2 3 G H2' 2 4 U H1' 3.800 . 4.500 4.613 4.580 4.648 0.148 12 0 "[ . 1 . 2]" 1
159 2 3 G H2' 2 4 U H5 3.800 . 4.500 2.610 2.528 2.816 . 0 0 "[ . 1 . 2]" 1
160 2 3 G H2' 2 4 U H6 3.800 . 4.500 2.049 2.042 2.065 . 0 0 "[ . 1 . 2]" 1
161 2 3 G H3' 2 4 U H5 3.800 . 4.500 3.936 3.852 4.135 . 0 0 "[ . 1 . 2]" 1
162 2 3 G H3' 2 4 U H6 5.000 3.000 5.700 3.842 3.820 3.893 . 0 0 "[ . 1 . 2]" 1
163 2 3 G H8 2 4 U H5 5.000 3.000 5.700 5.112 5.041 5.246 . 0 0 "[ . 1 . 2]" 1
164 2 3 G H8 2 4 U H6 5.000 3.000 5.700 5.709 5.696 5.721 0.021 14 0 "[ . 1 . 2]" 1
165 2 4 U H1' 2 4 U H5 5.000 3.000 6.000 5.282 5.277 5.289 . 0 0 "[ . 1 . 2]" 1
166 2 4 U H1' 2 4 U H6 3.800 . 4.500 3.533 3.527 3.542 . 0 0 "[ . 1 . 2]" 1
167 2 4 U H2' 2 4 U H6 3.800 . 4.500 3.860 3.839 3.878 . 0 0 "[ . 1 . 2]" 1
168 2 4 U H3' 2 4 U H5 5.000 3.000 6.000 4.265 4.222 4.307 . 0 0 "[ . 1 . 2]" 1
169 2 4 U H3' 2 4 U H6 3.800 . 4.500 2.534 2.506 2.564 . 0 0 "[ . 1 . 2]" 1
170 2 4 U H4' 2 4 U H5 5.000 3.000 6.000 6.251 6.235 6.280 0.280 10 0 "[ . 1 . 2]" 1
171 2 4 U H4' 2 4 U H6 3.800 . 4.500 3.853 3.839 3.885 . 0 0 "[ . 1 . 2]" 1
172 2 4 U H5'' 2 4 U H6 5.000 3.000 6.000 3.725 3.677 3.808 . 0 0 "[ . 1 . 2]" 1
173 2 4 U H1' 2 5 G H1' 5.000 3.000 6.000 5.871 5.743 6.004 0.004 4 0 "[ . 1 . 2]" 1
174 2 4 U H1' 2 5 G H8 3.800 . 4.500 4.446 4.362 4.495 . 0 0 "[ . 1 . 2]" 1
175 2 4 U H2' 2 5 G H1' 3.800 . 4.500 4.341 4.260 4.417 . 0 0 "[ . 1 . 2]" 1
176 2 4 U H2' 2 5 G H8 3.800 . 4.500 2.117 2.109 2.124 . 0 0 "[ . 1 . 2]" 1
177 2 4 U H3' 2 5 G H8 2.500 . 3.000 3.035 3.011 3.064 0.064 5 0 "[ . 1 . 2]" 1
178 2 4 U H5 2 5 G H8 5.000 3.000 6.000 5.008 4.876 5.121 . 0 0 "[ . 1 . 2]" 1
179 2 4 U H6 2 5 G H8 3.800 . 4.500 4.434 4.336 4.512 0.012 7 0 "[ . 1 . 2]" 1
180 2 5 G H1' 2 5 G H8 3.800 . 4.500 3.755 3.750 3.765 . 0 0 "[ . 1 . 2]" 1
181 2 5 G H2' 2 5 G H8 5.000 3.000 6.000 3.852 3.832 3.869 . 0 0 "[ . 1 . 2]" 1
182 2 5 G H3' 2 5 G H8 3.800 . 4.500 2.815 2.770 2.898 . 0 0 "[ . 1 . 2]" 1
183 2 5 G H4' 2 5 G H8 5.000 3.000 6.000 4.299 4.269 4.332 . 0 0 "[ . 1 . 2]" 1
184 2 5 G H5' 2 5 G H8 3.800 . 4.500 3.527 3.451 3.601 . 0 0 "[ . 1 . 2]" 1
185 2 5 G H5'' 2 5 G H8 3.800 . 4.500 4.315 4.240 4.400 . 0 0 "[ . 1 . 2]" 1
186 2 5 G H1' 2 6 U H1' 5.000 3.000 6.000 6.076 6.058 6.090 0.090 1 0 "[ . 1 . 2]" 1
187 2 5 G H1' 2 6 U H5 5.000 3.000 5.700 5.102 5.078 5.125 . 0 0 "[ . 1 . 2]" 1
188 2 5 G H1' 2 6 U H6 3.800 . 4.500 4.720 4.709 4.732 0.232 18 0 "[ . 1 . 2]" 1
189 2 5 G H2' 2 6 U H5 3.800 . 4.500 3.311 3.277 3.339 . 0 0 "[ . 1 . 2]" 1
190 2 5 G H2' 2 6 U H6 3.800 . 4.500 2.093 2.086 2.099 . 0 0 "[ . 1 . 2]" 1
191 2 5 G H3' 2 6 U H5 2.500 . 3.000 3.145 3.127 3.170 0.170 10 0 "[ . 1 . 2]" 1
192 2 5 G H3' 2 6 U H6 3.800 . 4.500 2.982 2.963 3.021 . 0 0 "[ . 1 . 2]" 1
193 2 5 G H8 2 6 U H5 3.800 . 4.500 3.376 3.304 3.418 . 0 0 "[ . 1 . 2]" 1
194 2 5 G H8 2 6 U H6 3.800 . 4.500 4.688 4.671 4.709 0.209 6 0 "[ . 1 . 2]" 1
195 2 6 U H1' 2 6 U H5 5.000 3.000 6.000 5.383 5.380 5.391 . 0 0 "[ . 1 . 2]" 1
196 2 6 U H1' 2 6 U H6 3.800 . 4.500 3.678 3.673 3.688 . 0 0 "[ . 1 . 2]" 1
197 2 6 U H2' 2 6 U H5 5.000 3.000 6.000 5.004 4.942 5.031 . 0 0 "[ . 1 . 2]" 1
198 2 6 U H2' 2 6 U H6 3.800 . 4.500 3.456 3.377 3.485 . 0 0 "[ . 1 . 2]" 1
199 2 6 U H3' 2 6 U H5 5.000 3.000 6.000 4.449 4.412 4.491 . 0 0 "[ . 1 . 2]" 1
200 2 6 U H3' 2 6 U H6 3.800 . 4.500 2.429 2.397 2.468 . 0 0 "[ . 1 . 2]" 1
201 2 6 U H4' 2 6 U H5 6.000 4.000 7.000 6.468 6.452 6.483 . 0 0 "[ . 1 . 2]" 1
202 2 6 U H4' 2 6 U H6 3.800 . 4.500 4.064 4.048 4.082 . 0 0 "[ . 1 . 2]" 1
203 2 6 U H1' 2 7 C H1' 5.000 3.000 6.000 6.164 6.149 6.172 0.172 11 0 "[ . 1 . 2]" 1
204 2 6 U H1' 2 7 C H5 3.800 . 4.500 4.821 4.807 4.828 0.328 16 0 "[ . 1 . 2]" 1
205 2 6 U H1' 2 7 C H6 3.800 . 4.500 4.747 4.736 4.762 0.262 1 0 "[ . 1 . 2]" 1
206 2 6 U H2' 2 7 C H1' 3.800 . 4.500 4.385 4.356 4.476 . 0 0 "[ . 1 . 2]" 1
207 2 6 U H2' 2 7 C H5 3.800 . 4.500 2.909 2.842 2.941 . 0 0 "[ . 1 . 2]" 1
208 2 6 U H2' 2 7 C H6 3.800 . 4.500 2.055 2.048 2.066 . 0 0 "[ . 1 . 2]" 1
209 2 6 U H3' 2 7 C H5 3.800 . 4.500 2.976 2.886 3.071 . 0 0 "[ . 1 . 2]" 1
210 2 6 U H3' 2 7 C H6 3.800 . 4.500 3.099 3.056 3.216 . 0 0 "[ . 1 . 2]" 1
211 2 6 U H5 2 7 C H5 2.500 . 3.000 3.155 3.141 3.164 0.164 1 0 "[ . 1 . 2]" 1
212 2 6 U H6 2 7 C H5 5.000 3.000 5.700 2.989 2.965 3.002 0.035 16 0 "[ . 1 . 2]" 1
213 2 6 U H6 2 7 C H6 5.000 3.000 5.700 4.495 4.482 4.504 . 0 0 "[ . 1 . 2]" 1
214 2 7 C H1' 2 7 C H5 5.000 3.000 6.000 5.352 5.341 5.360 . 0 0 "[ . 1 . 2]" 1
215 2 7 C H1' 2 7 C H6 3.800 . 4.500 3.647 3.633 3.655 . 0 0 "[ . 1 . 2]" 1
216 2 7 C H2' 2 7 C H5 5.000 3.000 6.000 5.012 4.983 5.050 . 0 0 "[ . 1 . 2]" 1
217 2 7 C H2' 2 7 C H6 3.800 . 4.500 3.411 3.363 3.470 . 0 0 "[ . 1 . 2]" 1
218 2 7 C H3' 2 7 C H5 3.800 . 4.500 4.366 4.321 4.432 . 0 0 "[ . 1 . 2]" 1
219 2 7 C H3' 2 7 C H6 3.800 . 4.500 2.294 2.224 2.388 . 0 0 "[ . 1 . 2]" 1
220 2 7 C H4' 2 7 C H5 5.000 3.000 6.000 6.358 6.342 6.374 0.374 2 0 "[ . 1 . 2]" 1
221 2 7 C H4' 2 7 C H6 3.800 . 4.500 3.935 3.917 3.951 . 0 0 "[ . 1 . 2]" 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 60
_Distance_constraint_stats_list.Viol_count 285
_Distance_constraint_stats_list.Viol_total 618.427
_Distance_constraint_stats_list.Viol_max 0.397
_Distance_constraint_stats_list.Viol_rms 0.0680
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0258
_Distance_constraint_stats_list.Viol_average_violations_only 0.1085
_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 0.091 0.021 19 0 "[ . 1 . 2]"
1 2 G 8.932 0.397 8 0 "[ . 1 . 2]"
1 3 C 3.221 0.098 7 0 "[ . 1 . 2]"
1 4 A 4.107 0.215 11 0 "[ . 1 . 2]"
1 5 C 1.974 0.071 11 0 "[ . 1 . 2]"
1 6 U 4.571 0.147 7 0 "[ . 1 . 2]"
1 7 G 2.808 0.147 7 0 "[ . 1 . 2]"
2 1 C 0.267 0.027 5 0 "[ . 1 . 2]"
2 2 A 2.030 0.106 10 0 "[ . 1 . 2]"
2 3 G 0.911 0.051 19 0 "[ . 1 . 2]"
2 4 U 10.780 0.234 7 0 "[ . 1 . 2]"
2 5 G 4.855 0.234 7 0 "[ . 1 . 2]"
2 6 U 13.997 0.397 8 0 "[ . 1 . 2]"
2 7 C 3.298 0.177 17 0 "[ . 1 . 2]"
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 2 G H1 5.000 3.000 6.000 4.678 4.638 4.731 . 0 0 "[ . 1 . 2]" 2
2 1 1 G H1 2 6 U H3 3.800 . 4.500 4.442 4.347 4.521 0.021 19 0 "[ . 1 . 2]" 2
3 1 2 G H1 1 3 C H1' 6.000 4.000 7.000 4.534 4.461 4.634 . 0 0 "[ . 1 . 2]" 2
4 1 2 G H1 1 3 C H41 6.000 4.000 7.000 4.683 4.605 4.716 . 0 0 "[ . 1 . 2]" 2
5 1 2 G H1 1 3 C H42 5.000 3.000 6.000 5.098 5.074 5.119 . 0 0 "[ . 1 . 2]" 2
6 1 2 G H1 1 3 C H5 6.000 4.000 7.000 5.667 5.629 5.701 . 0 0 "[ . 1 . 2]" 2
7 1 2 G H1 1 3 C H6 6.000 4.000 7.000 5.826 5.760 5.909 . 0 0 "[ . 1 . 2]" 2
8 1 2 G H1 2 5 G H1 5.000 3.000 6.000 3.724 3.606 3.768 . 0 0 "[ . 1 . 2]" 2
9 1 2 G H1 2 6 U H3 . . 2.100 2.121 2.117 2.123 0.023 19 0 "[ . 1 . 2]" 2
10 1 2 G H1 2 6 U H5 6.000 4.000 7.000 6.116 6.080 6.141 . 0 0 "[ . 1 . 2]" 2
11 1 2 G H1 2 6 U H6 6.000 4.000 7.000 6.079 6.016 6.127 . 0 0 "[ . 1 . 2]" 2
12 1 2 G H1 2 7 C H41 5.000 3.000 6.000 5.479 5.432 5.538 . 0 0 "[ . 1 . 2]" 2
13 1 2 G H1 2 7 C H42 5.000 3.000 6.000 5.468 5.368 5.593 . 0 0 "[ . 1 . 2]" 2
14 1 2 G H1 2 7 C H5 5.000 3.000 6.000 5.679 5.600 5.780 . 0 0 "[ . 1 . 2]" 2
15 1 6 U H3 1 7 G H1 3.800 . 4.500 4.627 4.611 4.647 0.147 7 0 "[ . 1 . 2]" 2
16 1 6 U H3 1 7 G H8 5.000 3.000 6.000 4.359 4.310 4.414 . 0 0 "[ . 1 . 2]" 2
17 1 6 U H3 2 2 A H2 3.800 . 4.500 3.447 3.434 3.461 . 0 0 "[ . 1 . 2]" 2
18 1 6 U H3 2 2 A H62 3.800 3.500 4.200 3.398 3.394 3.404 0.106 10 0 "[ . 1 . 2]" 2
19 1 6 U H3 2 3 G H1 3.800 . 4.500 2.945 2.920 2.998 . 0 0 "[ . 1 . 2]" 2
20 1 7 G H1 2 1 C H41 2.500 . 3.000 1.788 1.773 1.812 0.027 5 0 "[ . 1 . 2]" 2
21 1 7 G H1 2 1 C H42 3.800 . 4.500 3.374 3.364 3.388 . 0 0 "[ . 1 . 2]" 2
22 1 7 G H1 2 1 C H5 6.000 4.000 7.000 4.644 4.640 4.659 . 0 0 "[ . 1 . 2]" 2
23 2 2 A H2 2 3 G H1 5.000 3.000 6.000 5.287 5.236 5.326 . 0 0 "[ . 1 . 2]" 2
24 2 3 G H1 2 4 U H3 3.800 . 4.500 3.790 3.738 3.851 . 0 0 "[ . 1 . 2]" 2
25 2 3 G H1 2 4 U H5 6.000 4.000 7.000 5.454 5.372 5.557 . 0 0 "[ . 1 . 2]" 2
26 1 4 A H2 2 3 G H1 6.000 4.000 7.000 5.311 5.270 5.374 . 0 0 "[ . 1 . 2]" 2
27 1 4 A H61 2 3 G H1 5.000 3.000 6.000 3.556 3.414 3.743 . 0 0 "[ . 1 . 2]" 2
28 1 5 C H41 2 3 G H1 2.500 . 3.000 1.754 1.749 1.757 0.051 19 0 "[ . 1 . 2]" 2
29 1 5 C H42 2 3 G H1 3.800 . 4.500 3.298 3.284 3.310 . 0 0 "[ . 1 . 2]" 2
30 1 5 C H5 2 3 G H1 6.000 4.000 7.000 4.593 4.583 4.603 . 0 0 "[ . 1 . 2]" 2
31 1 6 U H5 2 3 G H1 5.000 3.000 6.000 4.389 4.337 4.473 . 0 0 "[ . 1 . 2]" 2
32 1 6 U H6 2 3 G H1 5.000 3.000 6.000 5.060 5.015 5.122 . 0 0 "[ . 1 . 2]" 2
33 2 4 U H3 2 5 G H1 3.800 . 4.500 4.723 4.702 4.734 0.234 7 0 "[ . 1 . 2]" 2
34 2 4 U H3 2 5 G H1' 5.000 3.000 6.000 4.579 4.498 4.639 . 0 0 "[ . 1 . 2]" 2
35 2 4 U H3 2 5 G H8 5.000 3.000 6.000 3.820 3.671 3.924 . 0 0 "[ . 1 . 2]" 2
36 1 3 C H42 2 4 U H3 5.000 3.000 6.000 6.057 6.034 6.084 0.084 20 0 "[ . 1 . 2]" 2
37 1 4 A H2 2 4 U H3 3.800 . 4.500 2.675 2.586 2.811 . 0 0 "[ . 1 . 2]" 2
38 1 4 A H61 2 4 U H3 5.000 3.000 6.000 2.795 2.785 2.813 0.215 11 0 "[ . 1 . 2]" 2
39 1 4 A H62 2 4 U H3 5.000 3.000 6.000 4.264 4.222 4.320 . 0 0 "[ . 1 . 2]" 2
40 1 5 C H1' 2 4 U H3 5.000 3.000 6.000 4.577 4.499 4.709 . 0 0 "[ . 1 . 2]" 2
41 1 5 C H41 2 4 U H3 3.800 . 4.500 4.553 4.536 4.571 0.071 11 0 "[ . 1 . 2]" 2
42 1 5 C H42 2 4 U H3 5.000 3.000 6.000 5.683 5.638 5.730 . 0 0 "[ . 1 . 2]" 2
43 2 5 G H1 2 6 U H3 3.800 . 4.500 2.886 2.824 2.941 . 0 0 "[ . 1 . 2]" 2
44 2 5 G H1 2 6 U H5 6.000 4.000 7.000 5.379 5.315 5.486 . 0 0 "[ . 1 . 2]" 2
45 1 2 G H22 2 5 G H1 5.000 3.000 6.000 5.520 5.390 5.566 . 0 0 "[ . 1 . 2]" 2
46 1 3 C H41 2 5 G H1 2.500 . 3.000 1.780 1.771 1.792 0.029 10 0 "[ . 1 . 2]" 2
47 1 3 C H42 2 5 G H1 3.800 . 4.500 3.297 3.277 3.317 . 0 0 "[ . 1 . 2]" 2
48 1 3 C H5 2 5 G H1 6.000 4.000 7.000 4.620 4.616 4.629 . 0 0 "[ . 1 . 2]" 2
49 1 3 C H6 2 5 G H1 6.000 4.000 7.000 5.630 5.620 5.638 . 0 0 "[ . 1 . 2]" 2
50 1 4 A H1' 2 5 G H1 6.000 4.000 7.000 4.524 4.405 4.684 . 0 0 "[ . 1 . 2]" 2
51 1 4 A H2 2 5 G H1 6.000 4.000 7.000 4.369 4.302 4.409 . 0 0 "[ . 1 . 2]" 2
52 2 6 U H3 2 7 C H41 6.000 4.000 7.000 3.835 3.823 3.856 0.177 17 0 "[ . 1 . 2]" 2
53 2 6 U H3 2 7 C H42 5.000 3.000 6.000 3.623 3.557 3.726 . 0 0 "[ . 1 . 2]" 2
54 2 6 U H3 2 7 C H5 5.000 3.000 6.000 4.463 4.430 4.520 . 0 0 "[ . 1 . 2]" 2
55 2 6 U H3 2 7 C H6 6.000 4.000 7.000 5.576 5.522 5.646 . 0 0 "[ . 1 . 2]" 2
56 1 2 G H1' 2 6 U H3 6.000 4.000 7.000 7.391 7.384 7.397 0.397 8 0 "[ . 1 . 2]" 2
57 1 2 G H21 2 6 U H3 5.000 3.000 6.000 5.592 5.588 5.594 . 0 0 "[ . 1 . 2]" 2
58 1 2 G H22 2 6 U H3 3.800 3.500 4.200 4.235 4.231 4.238 0.038 15 0 "[ . 1 . 2]" 2
59 1 3 C H41 2 6 U H3 3.800 3.500 4.200 3.607 3.523 3.673 . 0 0 "[ . 1 . 2]" 2
60 1 3 C H42 2 6 U H3 3.800 3.500 4.200 4.284 4.276 4.298 0.098 7 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 36
_Distance_constraint_stats_list.Viol_count 199
_Distance_constraint_stats_list.Viol_total 246.948
_Distance_constraint_stats_list.Viol_max 0.113
_Distance_constraint_stats_list.Viol_rms 0.0315
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0171
_Distance_constraint_stats_list.Viol_average_violations_only 0.0620
_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 1.311 0.099 17 0 "[ . 1 . 2]"
1 2 G 3.470 0.100 7 0 "[ . 1 . 2]"
1 3 C 1.568 0.070 2 0 "[ . 1 . 2]"
1 4 A 0.002 0.002 18 0 "[ . 1 . 2]"
1 5 C 3.242 0.113 8 0 "[ . 1 . 2]"
1 6 U 2.612 0.080 2 0 "[ . 1 . 2]"
1 7 G 0.142 0.026 19 0 "[ . 1 . 2]"
2 1 C 0.142 0.026 19 0 "[ . 1 . 2]"
2 2 A 2.612 0.080 2 0 "[ . 1 . 2]"
2 3 G 3.242 0.113 8 0 "[ . 1 . 2]"
2 4 U 0.002 0.002 18 0 "[ . 1 . 2]"
2 5 G 1.568 0.070 2 0 "[ . 1 . 2]"
2 6 U 3.470 0.100 7 0 "[ . 1 . 2]"
2 7 C 1.311 0.099 17 0 "[ . 1 . 2]"
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 2 7 C N3 2.000 . 2.200 2.101 2.008 2.227 0.027 7 0 "[ . 1 . 2]" 3
2 1 1 G N1 2 7 C N3 2.900 2.600 3.200 3.022 2.960 3.090 . 0 0 "[ . 1 . 2]" 3
3 1 1 G O6 2 7 C H41 2.000 . 2.200 2.262 2.238 2.299 0.099 17 0 "[ . 1 . 2]" 3
4 1 1 G O6 2 7 C N4 2.900 2.600 3.200 3.077 3.020 3.116 . 0 0 "[ . 1 . 2]" 3
5 1 1 G H21 2 7 C O2 2.000 . 2.200 1.936 1.785 2.186 0.015 9 0 "[ . 1 . 2]" 3
6 1 1 G N2 2 7 C O2 2.900 2.600 3.200 2.883 2.756 3.093 . 0 0 "[ . 1 . 2]" 3
7 1 2 G H1 2 6 U O2 1.900 . 2.100 2.035 1.952 2.097 . 0 0 "[ . 1 . 2]" 3
8 1 2 G N1 2 6 U O2 2.900 2.800 3.100 3.041 2.958 3.105 0.005 16 0 "[ . 1 . 2]" 3
9 1 2 G O6 2 6 U H3 1.900 . 2.100 1.720 1.713 1.724 0.087 15 0 "[ . 1 . 2]" 3
10 1 2 G O6 2 6 U N3 2.900 2.800 3.100 2.707 2.700 2.713 0.100 7 0 "[ . 1 . 2]" 3
11 1 3 C N3 2 5 G H1 2.000 . 2.200 1.913 1.896 1.929 . 0 0 "[ . 1 . 2]" 3
12 1 3 C N3 2 5 G N1 2.900 2.600 3.200 2.889 2.872 2.905 . 0 0 "[ . 1 . 2]" 3
13 1 3 C H41 2 5 G O6 2.000 . 2.200 1.739 1.730 1.747 0.070 2 0 "[ . 1 . 2]" 3
14 1 3 C N4 2 5 G O6 2.900 2.600 3.200 2.584 2.564 2.611 0.036 20 0 "[ . 1 . 2]" 3
15 1 3 C O2 2 5 G H21 2.000 . 2.200 2.152 2.101 2.201 0.001 7 0 "[ . 1 . 2]" 3
16 1 3 C O2 2 5 G N2 2.900 2.600 3.200 3.096 3.043 3.147 . 0 0 "[ . 1 . 2]" 3
17 1 4 A N1 2 4 U H3 2.000 . 2.200 1.951 1.864 2.094 . 0 0 "[ . 1 . 2]" 3
18 1 4 A N1 2 4 U N3 2.900 2.600 3.200 2.944 2.855 3.095 . 0 0 "[ . 1 . 2]" 3
19 1 4 A H61 2 4 U O4 2.000 . 2.200 1.880 1.798 2.075 0.002 18 0 "[ . 1 . 2]" 3
20 1 4 A N6 2 4 U O4 2.900 2.600 3.200 2.812 2.709 3.011 . 0 0 "[ . 1 . 2]" 3
21 1 5 C N3 2 3 G H1 2.000 . 2.200 1.935 1.918 1.951 . 0 0 "[ . 1 . 2]" 3
22 1 5 C N3 2 3 G N1 2.900 2.600 3.200 2.827 2.819 2.839 . 0 0 "[ . 1 . 2]" 3
23 1 5 C H41 2 3 G O6 2.000 . 2.200 2.112 2.071 2.146 . 0 0 "[ . 1 . 2]" 3
24 1 5 C N4 2 3 G O6 2.900 2.600 3.200 3.077 3.039 3.108 . 0 0 "[ . 1 . 2]" 3
25 1 5 C O2 2 3 G H21 2.000 . 2.200 1.739 1.728 1.746 0.072 6 0 "[ . 1 . 2]" 3
26 1 5 C O2 2 3 G N2 2.900 2.600 3.200 2.499 2.487 2.517 0.113 8 0 "[ . 1 . 2]" 3
27 1 6 U H3 2 2 A N1 2.000 . 2.200 2.040 2.025 2.054 . 0 0 "[ . 1 . 2]" 3
28 1 6 U N3 2 2 A N1 2.900 2.600 3.200 2.947 2.932 2.961 . 0 0 "[ . 1 . 2]" 3
29 1 6 U O4 2 2 A H61 2.000 . 2.200 2.270 2.258 2.280 0.080 2 0 "[ . 1 . 2]" 3
30 1 6 U O4 2 2 A N6 2.900 2.600 3.200 3.260 3.248 3.271 0.071 2 0 "[ . 1 . 2]" 3
31 1 7 G H1 2 1 C N3 2.000 . 2.200 1.890 1.862 1.920 . 0 0 "[ . 1 . 2]" 3
32 1 7 G N1 2 1 C N3 2.900 2.600 3.200 2.847 2.816 2.876 . 0 0 "[ . 1 . 2]" 3
33 1 7 G O6 2 1 C H41 2.000 . 2.200 1.818 1.774 1.903 0.026 19 0 "[ . 1 . 2]" 3
34 1 7 G O6 2 1 C N4 2.900 2.600 3.200 2.783 2.730 2.876 . 0 0 "[ . 1 . 2]" 3
35 1 7 G H21 2 1 C O2 2.000 . 2.200 1.887 1.788 1.963 0.012 15 0 "[ . 1 . 2]" 3
36 1 7 G N2 2 1 C O2 2.900 2.600 3.200 2.804 2.689 2.892 . 0 0 "[ . 1 . 2]" 3
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