NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
368458 |
1atw   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1atw
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 156
_Distance_constraint_stats_list.Viol_count 32
_Distance_constraint_stats_list.Viol_total 4.399
_Distance_constraint_stats_list.Viol_max 0.238
_Distance_constraint_stats_list.Viol_rms 0.0208
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0031
_Distance_constraint_stats_list.Viol_average_violations_only 0.0458
_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 0.122 0.062 2 0 "[ ]"
1 2 C 0.130 0.062 2 0 "[ ]"
1 3 U 0.018 0.008 2 0 "[ ]"
1 4 C 0.053 0.023 3 0 "[ ]"
1 5 C 0.282 0.238 1 0 "[ ]"
1 6 A 0.238 0.238 1 0 "[ ]"
1 7 G 0.783 0.206 3 0 "[ ]"
1 8 A 0.039 0.022 2 0 "[ ]"
1 9 U 0.066 0.022 2 0 "[ ]"
1 10 G 0.045 0.021 2 0 "[ ]"
1 11 G 0.019 0.010 3 0 "[ ]"
1 12 A 0.000 0.000 . 0 "[ ]"
1 13 G 0.041 0.034 3 0 "[ ]"
1 14 C 0.109 0.063 2 0 "[ ]"
1 15 G 0.136 0.065 2 0 "[ ]"
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 H2' 1.800 . 3.000 2.843 2.838 2.848 . 0 0 "[ ]" 1
2 1 1 G H1' 1 1 G H3' 2.500 2.500 5.000 3.906 3.902 3.912 . 0 0 "[ ]" 1
3 1 1 G H1' 1 1 G H4' 2.000 . 4.000 3.068 3.048 3.080 . 0 0 "[ ]" 1
4 1 1 G H1' 1 1 G H8 2.000 . 4.000 3.729 3.566 3.824 . 0 0 "[ ]" 1
5 1 1 G H2' 1 1 G H8 2.500 2.500 5.000 3.896 3.658 4.267 . 0 0 "[ ]" 1
6 1 1 G H3' 1 1 G H8 2.000 . 4.000 3.326 2.972 3.833 . 0 0 "[ ]" 1
7 1 1 G H1' 1 2 C H6 2.000 . 5.000 4.735 4.723 4.742 . 0 0 "[ ]" 1
8 1 1 G H2' 1 2 C H6 1.800 . 3.000 1.989 1.968 2.014 . 0 0 "[ ]" 1
9 1 1 G H3' 1 2 C H6 2.000 . 4.000 3.262 2.691 3.597 . 0 0 "[ ]" 1
10 1 1 G H2' 1 2 C H5 2.000 . 4.500 3.370 3.269 3.545 . 0 0 "[ ]" 1
11 1 1 G H3' 1 2 C H5 2.000 . 4.500 3.643 3.286 3.860 . 0 0 "[ ]" 1
12 1 1 G H2' 1 2 C H1' 3.000 3.000 5.500 3.983 3.834 4.088 . 0 0 "[ ]" 1
13 1 1 G H8 1 2 C H6 2.500 2.500 5.000 5.039 5.022 5.062 0.062 2 0 "[ ]" 1
14 1 1 G H8 1 2 C H5 2.500 2.500 5.000 4.121 4.038 4.203 . 0 0 "[ ]" 1
15 1 2 C H1' 1 2 C H2' 1.800 . 3.000 2.790 2.781 2.804 . 0 0 "[ ]" 1
16 1 2 C H1' 1 2 C H3' 2.500 2.500 5.000 3.860 3.852 3.866 . 0 0 "[ ]" 1
17 1 2 C H1' 1 2 C H4' 2.000 . 4.000 3.206 3.148 3.247 . 0 0 "[ ]" 1
18 1 2 C H1' 1 2 C H6 2.000 . 4.000 3.638 3.578 3.671 . 0 0 "[ ]" 1
19 1 2 C H2' 1 2 C H6 2.500 2.500 5.000 3.651 3.544 3.853 . 0 0 "[ ]" 1
20 1 2 C H3' 1 2 C H6 2.000 . 4.000 2.580 2.393 2.951 . 0 0 "[ ]" 1
21 1 2 C H1' 1 3 U H6 2.000 . 5.000 4.848 4.802 4.927 . 0 0 "[ ]" 1
22 1 2 C H2' 1 3 U H6 1.800 . 3.000 2.120 2.083 2.186 . 0 0 "[ ]" 1
23 1 2 C H3' 1 3 U H6 2.000 . 4.000 3.550 3.515 3.612 . 0 0 "[ ]" 1
24 1 2 C H2' 1 3 U H5 2.000 . 4.500 3.059 2.792 3.261 . 0 0 "[ ]" 1
25 1 2 C H3' 1 3 U H5 2.000 . 4.500 3.421 3.380 3.495 . 0 0 "[ ]" 1
26 1 2 C H5 1 3 U H5 2.500 2.500 5.500 4.207 3.959 4.424 . 0 0 "[ ]" 1
27 1 2 C H6 1 3 U H6 3.000 3.000 5.500 5.150 4.957 5.508 0.008 2 0 "[ ]" 1
28 1 2 C H2' 1 3 U H1' 2.500 2.500 5.000 4.286 3.942 4.650 . 0 0 "[ ]" 1
29 1 3 U H1' 1 3 U H2' 1.800 . 3.000 2.759 2.758 2.760 . 0 0 "[ ]" 1
30 1 3 U H1' 1 3 U H3' 2.500 2.500 5.000 3.849 3.844 3.855 . 0 0 "[ ]" 1
31 1 3 U H1' 1 3 U H4' 2.000 . 4.000 3.354 3.350 3.360 . 0 0 "[ ]" 1
32 1 3 U H1' 1 3 U H6 2.000 . 4.000 3.653 3.634 3.663 . 0 0 "[ ]" 1
33 1 3 U H2' 1 3 U H6 2.500 2.500 5.000 3.632 3.591 3.712 . 0 0 "[ ]" 1
34 1 3 U H3' 1 3 U H6 2.000 . 4.000 2.365 2.303 2.454 . 0 0 "[ ]" 1
35 1 3 U H1' 1 4 C H6 2.000 . 5.000 4.952 4.845 5.007 0.007 2 0 "[ ]" 1
36 1 3 U H2' 1 4 C H6 1.800 . 3.000 2.232 2.121 2.294 . 0 0 "[ ]" 1
37 1 3 U H3' 1 4 C H6 2.000 . 4.000 3.220 3.158 3.332 . 0 0 "[ ]" 1
38 1 3 U H2' 1 4 C H5 2.000 . 4.000 3.593 3.519 3.707 . 0 0 "[ ]" 1
39 1 3 U H3' 1 4 C H5 2.000 . 4.500 3.334 3.231 3.398 . 0 0 "[ ]" 1
40 1 3 U H5 1 4 C H5 2.500 2.500 5.500 3.977 3.658 4.298 . 0 0 "[ ]" 1
41 1 3 U H6 1 4 C H6 3.000 3.000 5.500 4.781 4.670 4.854 . 0 0 "[ ]" 1
42 1 3 U H2' 1 4 C H1' 2.500 2.500 5.000 3.794 3.684 4.001 . 0 0 "[ ]" 1
43 1 4 C H1' 1 4 C H2' 1.800 . 3.000 2.760 2.756 2.765 . 0 0 "[ ]" 1
44 1 4 C H1' 1 4 C H3' 2.500 2.500 5.000 3.853 3.846 3.862 . 0 0 "[ ]" 1
45 1 4 C H1' 1 4 C H4' 2.000 . 4.000 3.352 3.327 3.388 . 0 0 "[ ]" 1
46 1 4 C H1' 1 4 C H6 2.000 . 4.000 3.653 3.646 3.663 . 0 0 "[ ]" 1
47 1 4 C H2' 1 4 C H6 2.500 2.500 5.000 3.653 3.622 3.671 . 0 0 "[ ]" 1
48 1 4 C H3' 1 4 C H6 2.000 . 4.000 2.412 2.370 2.442 . 0 0 "[ ]" 1
49 1 4 C H1' 1 5 C H6 2.000 . 5.000 5.009 5.000 5.023 0.023 3 0 "[ ]" 1
50 1 4 C H2' 1 5 C H6 1.800 . 3.000 2.270 2.253 2.297 . 0 0 "[ ]" 1
51 1 4 C H3' 1 5 C H6 2.000 . 4.000 3.189 3.098 3.331 . 0 0 "[ ]" 1
52 1 4 C H2' 1 5 C H5 2.000 . 4.000 3.503 3.271 3.744 . 0 0 "[ ]" 1
53 1 4 C H3' 1 5 C H5 2.000 . 4.500 3.222 3.163 3.335 . 0 0 "[ ]" 1
54 1 4 C H5 1 5 C H5 2.500 2.500 5.500 3.983 3.943 4.022 . 0 0 "[ ]" 1
55 1 4 C H6 1 5 C H6 3.000 3.000 5.500 4.852 4.750 4.997 . 0 0 "[ ]" 1
56 1 4 C H2' 1 5 C H1' 3.000 3.000 5.500 3.817 3.537 4.224 . 0 0 "[ ]" 1
57 1 5 C H1' 1 5 C H2' 1.800 . 3.000 2.757 2.756 2.759 . 0 0 "[ ]" 1
58 1 5 C H1' 1 5 C H4' 2.000 . 4.000 3.368 3.346 3.385 . 0 0 "[ ]" 1
59 1 5 C H1' 1 5 C H6 2.000 . 4.000 3.647 3.643 3.652 . 0 0 "[ ]" 1
60 1 5 C H2' 1 5 C H6 2.500 2.500 5.000 3.676 3.656 3.690 . 0 0 "[ ]" 1
61 1 5 C H3' 1 5 C H6 2.000 . 4.000 2.412 2.359 2.455 . 0 0 "[ ]" 1
62 1 5 C H2' 1 6 A H8 2.500 2.500 5.500 5.346 4.930 5.738 0.238 1 0 "[ ]" 1
63 1 5 C H4' 1 6 A H8 2.000 . 4.500 3.629 2.323 4.302 . 0 0 "[ ]" 1
64 1 6 A H1' 1 6 A H2' 1.800 . 3.000 2.847 2.837 2.856 . 0 0 "[ ]" 1
65 1 6 A H1' 1 6 A H4' 2.000 . 4.000 3.098 3.050 3.123 . 0 0 "[ ]" 1
66 1 6 A H1' 1 6 A H8 2.000 . 4.000 3.711 3.601 3.906 . 0 0 "[ ]" 1
67 1 6 A H2' 1 6 A H8 2.500 2.500 5.000 3.875 3.195 4.248 . 0 0 "[ ]" 1
68 1 6 A H3' 1 6 A H8 2.000 . 4.000 3.383 2.607 3.778 . 0 0 "[ ]" 1
69 1 7 G H1' 1 7 G H2' 2.000 . 4.000 3.037 3.034 3.040 . 0 0 "[ ]" 1
70 1 7 G H1' 1 7 G H8 2.000 . 4.000 3.897 3.891 3.904 . 0 0 "[ ]" 1
71 1 7 G H2' 1 7 G H8 2.500 2.500 5.000 2.438 2.403 2.470 0.097 3 0 "[ ]" 1
72 1 7 G H3' 1 7 G H8 2.000 . 4.000 4.199 4.194 4.206 0.206 3 0 "[ ]" 1
73 1 8 A H1' 1 8 A H8 2.000 . 4.000 3.771 3.671 3.895 . 0 0 "[ ]" 1
74 1 8 A H2' 1 8 A H8 2.500 2.500 5.000 3.910 3.500 4.158 . 0 0 "[ ]" 1
75 1 8 A H3' 1 8 A H8 2.000 . 4.000 2.963 2.287 3.545 . 0 0 "[ ]" 1
76 1 8 A H1' 1 9 U H6 2.000 . 5.000 4.970 4.894 5.010 0.010 3 0 "[ ]" 1
77 1 8 A H2' 1 9 U H6 2.000 . 4.000 2.706 2.501 2.970 . 0 0 "[ ]" 1
78 1 8 A H3' 1 9 U H6 2.000 . 4.000 2.432 2.021 3.186 . 0 0 "[ ]" 1
79 1 8 A H2 1 9 U H1' 2.000 . 5.000 3.379 3.329 3.459 . 0 0 "[ ]" 1
80 1 8 A H2' 1 9 U H5 2.000 . 5.000 4.729 4.573 5.022 0.022 2 0 "[ ]" 1
81 1 9 U H1' 1 9 U H2' 1.800 . 3.500 2.754 2.751 2.757 . 0 0 "[ ]" 1
82 1 9 U H1' 1 9 U H4' 2.000 . 4.000 3.406 3.395 3.412 . 0 0 "[ ]" 1
83 1 9 U H1' 1 9 U H6 2.000 . 4.000 3.524 3.448 3.606 . 0 0 "[ ]" 1
84 1 9 U H2' 1 9 U H6 2.500 2.500 5.000 3.990 3.794 4.151 . 0 0 "[ ]" 1
85 1 9 U H3' 1 9 U H6 2.000 . 4.000 2.926 2.597 3.170 . 0 0 "[ ]" 1
86 1 9 U H3' 1 10 G H8 2.500 2.500 5.000 3.012 2.479 4.063 0.021 2 0 "[ ]" 1
87 1 10 G H1' 1 10 G H2' 1.800 . 3.000 2.750 2.746 2.754 . 0 0 "[ ]" 1
88 1 10 G H1' 1 10 G H3' 2.500 2.500 5.000 3.842 3.831 3.851 . 0 0 "[ ]" 1
89 1 10 G H1' 1 10 G H4' 2.000 . 4.000 3.386 3.385 3.387 . 0 0 "[ ]" 1
90 1 10 G H1' 1 10 G H8 2.000 . 4.000 3.780 3.701 3.855 . 0 0 "[ ]" 1
91 1 10 G H2' 1 10 G H8 2.500 2.500 5.000 3.972 3.734 4.189 . 0 0 "[ ]" 1
92 1 10 G H3' 1 10 G H8 2.000 . 4.000 2.812 2.505 3.152 . 0 0 "[ ]" 1
93 1 10 G H1' 1 11 G H8 2.000 . 5.000 4.645 4.558 4.711 . 0 0 "[ ]" 1
94 1 10 G H2' 1 11 G H8 1.800 . 3.000 2.052 1.994 2.161 . 0 0 "[ ]" 1
95 1 10 G H3' 1 11 G H8 2.000 . 4.000 2.978 2.817 3.104 . 0 0 "[ ]" 1
96 1 10 G H1 1 11 G H1 3.200 3.200 4.500 3.722 3.474 4.103 . 0 0 "[ ]" 1
97 1 10 G H2' 1 11 G H1' 2.500 2.500 5.000 3.982 3.467 4.240 . 0 0 "[ ]" 1
98 1 10 G H8 1 11 G H8 3.000 3.000 6.000 4.615 4.263 5.128 . 0 0 "[ ]" 1
99 1 11 G H1' 1 11 G H2' 1.800 . 3.000 2.759 2.751 2.766 . 0 0 "[ ]" 1
100 1 11 G H1' 1 11 G H3' 2.500 2.500 5.000 3.842 3.838 3.844 . 0 0 "[ ]" 1
101 1 11 G H1' 1 11 G H4' 2.000 . 4.000 3.337 3.301 3.379 . 0 0 "[ ]" 1
102 1 11 G H1' 1 11 G H8 2.000 . 4.000 3.775 3.731 3.829 . 0 0 "[ ]" 1
103 1 11 G H2' 1 11 G H8 2.500 2.500 5.000 4.000 3.834 4.121 . 0 0 "[ ]" 1
104 1 11 G H3' 1 11 G H8 2.000 . 4.000 2.888 2.693 3.075 . 0 0 "[ ]" 1
105 1 11 G H1' 1 12 A H8 2.000 . 5.000 4.819 4.737 4.964 . 0 0 "[ ]" 1
106 1 11 G H2' 1 12 A H8 1.800 . 3.000 2.137 2.038 2.246 . 0 0 "[ ]" 1
107 1 11 G H3' 1 12 A H8 2.000 . 4.000 3.065 2.950 3.292 . 0 0 "[ ]" 1
108 1 11 G H2' 1 12 A H1' 2.500 2.500 5.000 3.909 3.790 3.981 . 0 0 "[ ]" 1
109 1 11 G H8 1 12 A H8 3.000 3.000 6.000 4.908 4.781 5.027 . 0 0 "[ ]" 1
110 1 12 A H1' 1 12 A H2' 1.800 . 3.000 2.753 2.751 2.754 . 0 0 "[ ]" 1
111 1 12 A H1' 1 12 A H3' 2.500 2.500 5.000 3.844 3.836 3.858 . 0 0 "[ ]" 1
112 1 12 A H1' 1 12 A H4' 2.000 . 4.000 3.380 3.370 3.399 . 0 0 "[ ]" 1
113 1 12 A H1' 1 12 A H8 2.000 . 4.000 3.807 3.780 3.843 . 0 0 "[ ]" 1
114 1 12 A H2' 1 12 A H8 2.500 2.500 5.000 3.919 3.802 3.999 . 0 0 "[ ]" 1
115 1 12 A H3' 1 12 A H8 2.000 . 4.000 2.732 2.545 2.892 . 0 0 "[ ]" 1
116 1 12 A H1' 1 13 G H8 2.000 . 5.000 4.620 4.598 4.652 . 0 0 "[ ]" 1
117 1 12 A H2' 1 13 G H8 1.800 . 3.000 2.025 1.982 2.075 . 0 0 "[ ]" 1
118 1 12 A H3' 1 13 G H8 2.000 . 4.000 3.008 2.852 3.201 . 0 0 "[ ]" 1
119 1 12 A H2' 1 13 G H1' 2.500 2.500 5.000 4.044 3.769 4.296 . 0 0 "[ ]" 1
120 1 12 A H8 1 13 G H8 3.000 3.000 6.000 4.554 4.128 5.007 . 0 0 "[ ]" 1
121 1 12 A H2 1 13 G H1' 2.000 . 4.500 3.979 3.846 4.135 . 0 0 "[ ]" 1
122 1 13 G H1' 1 13 G H2' 1.800 . 3.000 2.768 2.757 2.779 . 0 0 "[ ]" 1
123 1 13 G H1' 1 13 G H3' 2.500 2.500 5.000 3.854 3.846 3.858 . 0 0 "[ ]" 1
124 1 13 G H1' 1 13 G H4' 2.000 . 4.000 3.315 3.263 3.376 . 0 0 "[ ]" 1
125 1 13 G H1' 1 13 G H8 2.000 . 4.000 3.782 3.763 3.817 . 0 0 "[ ]" 1
126 1 13 G H2' 1 13 G H8 2.500 2.500 5.000 3.966 3.860 4.025 . 0 0 "[ ]" 1
127 1 13 G H3' 1 13 G H8 2.000 . 4.000 2.897 2.713 3.032 . 0 0 "[ ]" 1
128 1 13 G H1' 1 14 C H6 2.000 . 5.000 4.963 4.885 5.007 0.007 2 0 "[ ]" 1
129 1 13 G H2' 1 14 C H6 1.800 . 3.000 2.236 2.163 2.277 . 0 0 "[ ]" 1
130 1 13 G H3' 1 14 C H6 2.000 . 4.000 3.452 3.403 3.547 . 0 0 "[ ]" 1
131 1 13 G H2' 1 14 C H5 2.000 . 4.000 3.405 3.365 3.457 . 0 0 "[ ]" 1
132 1 13 G H3' 1 14 C H5 2.000 . 4.500 3.387 3.311 3.426 . 0 0 "[ ]" 1
133 1 13 G H8 1 14 C H5 2.500 2.500 5.000 4.323 4.200 4.425 . 0 0 "[ ]" 1
134 1 13 G H8 1 14 C H6 3.000 3.000 6.000 5.349 5.196 5.483 . 0 0 "[ ]" 1
135 1 13 G H2' 1 14 C H1' 2.500 2.500 5.000 4.125 3.741 4.327 . 0 0 "[ ]" 1
136 1 14 C H1' 1 14 C H2' 1.800 . 3.000 2.758 2.755 2.762 . 0 0 "[ ]" 1
137 1 14 C H1' 1 14 C H3' 2.500 2.500 5.000 3.859 3.851 3.869 . 0 0 "[ ]" 1
138 1 14 C H1' 1 14 C H4' 2.000 . 4.000 3.381 3.368 3.393 . 0 0 "[ ]" 1
139 1 14 C H1' 1 14 C H6 2.000 . 4.000 3.672 3.661 3.681 . 0 0 "[ ]" 1
140 1 14 C H2' 1 14 C H6 2.500 2.500 5.000 3.568 3.519 3.610 . 0 0 "[ ]" 1
141 1 14 C H3' 1 14 C H6 2.000 . 4.000 2.295 2.273 2.331 . 0 0 "[ ]" 1
142 1 14 C H1' 1 15 G H8 2.000 . 5.000 4.527 4.023 5.063 0.063 2 0 "[ ]" 1
143 1 14 C H2' 1 15 G H8 1.800 . 3.000 2.350 2.067 2.823 . 0 0 "[ ]" 1
144 1 14 C H3' 1 15 G H8 2.000 . 5.000 4.119 3.598 4.736 . 0 0 "[ ]" 1
145 1 14 C H2' 1 15 G H1' 2.500 2.500 5.000 4.497 4.171 5.006 0.006 3 0 "[ ]" 1
146 1 15 G H1' 1 15 G H2' 1.800 . 3.000 2.843 2.823 2.857 . 0 0 "[ ]" 1
147 1 15 G H1' 1 15 G H4' 2.000 . 4.000 3.050 2.988 3.141 . 0 0 "[ ]" 1
148 1 15 G H1' 1 15 G H8 2.000 . 4.000 3.761 3.684 3.828 . 0 0 "[ ]" 1
149 1 15 G H2' 1 15 G H8 2.500 2.500 5.000 3.857 3.656 4.067 . 0 0 "[ ]" 1
150 1 15 G H3' 1 15 G H8 1.800 . 3.200 3.136 2.941 3.265 0.065 2 0 "[ ]" 1
151 1 10 G H22 1 11 G H22 3.000 3.000 6.500 5.188 4.582 5.906 . 0 0 "[ ]" 1
152 1 10 G O6 1 11 G O6 3.000 3.000 6.500 3.074 2.990 3.241 0.010 3 0 "[ ]" 1
153 1 1 G O6 1 2 C H41 3.000 3.000 6.500 3.012 2.996 3.029 0.004 3 0 "[ ]" 1
154 1 13 G O6 1 14 C H41 3.000 3.000 6.500 3.008 2.966 3.057 0.034 3 0 "[ ]" 1
155 1 1 G H22 1 13 G H22 3.000 3.000 6.500 5.844 5.462 6.167 . 0 0 "[ ]" 1
156 1 4 C H41 1 5 C H41 3.000 3.000 6.500 3.029 2.991 3.102 0.009 2 0 "[ ]" 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 41
_Distance_constraint_stats_list.Viol_total 2.428
_Distance_constraint_stats_list.Viol_max 0.070
_Distance_constraint_stats_list.Viol_rms 0.0152
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0135
_Distance_constraint_stats_list.Viol_average_violations_only 0.0197
_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 0.196 0.041 1 0 "[ ]"
1 2 C 0.244 0.070 2 0 "[ ]"
1 3 U 0.052 0.021 1 0 "[ ]"
1 4 C 0.167 0.036 3 0 "[ ]"
1 5 C 0.150 0.038 2 0 "[ ]"
1 10 G 0.150 0.038 2 0 "[ ]"
1 11 G 0.167 0.036 3 0 "[ ]"
1 12 A 0.052 0.021 1 0 "[ ]"
1 13 G 0.244 0.070 2 0 "[ ]"
1 14 C 0.196 0.041 1 0 "[ ]"
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 1 14 C H41 1.700 . 1.800 1.657 1.620 1.683 . 0 0 "[ ]" 2
2 1 1 G H21 1 14 C N3 3.000 2.900 3.100 3.125 3.112 3.133 0.033 3 0 "[ ]" 2
3 1 1 G H21 1 14 C O2 2.000 . 2.100 1.878 1.871 1.888 0.029 2 0 "[ ]" 2
4 1 1 G H1 1 14 C N3 1.900 . 2.000 1.786 1.759 1.813 0.041 1 0 "[ ]" 2
5 1 2 C H41 1 13 G O6 1.700 . 1.800 1.725 1.680 1.803 0.003 2 0 "[ ]" 2
6 1 2 C N3 1 13 G H21 3.000 2.900 3.100 3.130 3.115 3.147 0.047 2 0 "[ ]" 2
7 1 2 C O2 1 13 G H21 2.000 . 2.100 1.856 1.830 1.878 0.070 2 0 "[ ]" 2
8 1 2 C N3 1 13 G H1 1.900 . 2.000 1.793 1.789 1.800 0.011 3 0 "[ ]" 2
9 1 3 U O2 1 12 A H2 3.200 3.100 3.300 3.086 3.079 3.092 0.021 1 0 "[ ]" 2
10 1 3 U H3 1 12 A N1 1.900 . 2.000 1.818 1.800 1.837 . 0 0 "[ ]" 2
11 1 3 U O4 1 12 A H61 1.800 . 1.900 1.766 1.696 1.899 0.004 2 0 "[ ]" 2
12 1 3 U H3 1 12 A H2 2.900 2.800 3.000 2.803 2.795 2.813 0.005 3 0 "[ ]" 2
13 1 4 C H41 1 11 G O6 1.700 . 1.800 1.713 1.610 1.805 0.005 1 0 "[ ]" 2
14 1 4 C N3 1 11 G H21 3.000 2.900 3.100 3.116 3.105 3.136 0.036 3 0 "[ ]" 2
15 1 4 C O2 1 11 G H21 2.000 . 2.100 1.893 1.865 1.939 0.035 3 0 "[ ]" 2
16 1 4 C N3 1 11 G H1 1.900 . 2.000 1.781 1.779 1.783 0.021 3 0 "[ ]" 2
17 1 5 C H41 1 10 G O6 1.700 . 1.800 1.712 1.672 1.736 . 0 0 "[ ]" 2
18 1 5 C N3 1 10 G H21 3.000 2.900 3.100 3.120 3.113 3.125 0.025 1 0 "[ ]" 2
19 1 5 C O2 1 10 G H21 2.000 . 2.100 1.961 1.878 2.108 0.022 3 0 "[ ]" 2
20 1 5 C N3 1 10 G H1 1.900 . 2.000 1.782 1.762 1.798 0.038 2 0 "[ ]" 2
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