NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
491244 |
2krv   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2krv
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 244
_Distance_constraint_stats_list.Viol_count 238
_Distance_constraint_stats_list.Viol_total 132.275
_Distance_constraint_stats_list.Viol_max 0.236
_Distance_constraint_stats_list.Viol_rms 0.0231
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0054
_Distance_constraint_stats_list.Viol_average_violations_only 0.0556
_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 C 0.000 0.000 . 0 "[ . 1]"
1 2 U 0.035 0.016 8 0 "[ . 1]"
1 3 C 0.038 0.025 1 0 "[ . 1]"
1 4 G 0.036 0.017 6 0 "[ . 1]"
1 5 G 0.051 0.021 4 0 "[ . 1]"
1 6 . 0.510 0.068 10 0 "[ . 1]"
1 7 U 3.407 0.224 4 0 "[ . 1]"
1 8 I 2.904 0.224 4 0 "[ . 1]"
1 9 C 3.455 0.234 4 0 "[ . 1]"
1 10 G 2.704 0.236 4 0 "[ . 1]"
1 11 A 0.418 0.075 3 0 "[ . 1]"
1 12 A 2.727 0.214 2 0 "[ . 1]"
1 13 C 1.136 0.084 3 0 "[ . 1]"
1 14 C 2.151 0.192 4 0 "[ . 1]"
1 15 G 1.592 0.192 4 0 "[ . 1]"
1 16 A 0.771 0.079 3 0 "[ . 1]"
1 17 G 0.928 0.079 3 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 C H2' 1 1 C H6 5.000 3.000 5.000 3.752 3.541 3.977 . 0 0 "[ . 1]" 1
2 1 1 C H2' 1 1 C H3' 3.000 . 3.000 2.404 2.396 2.408 . 0 0 "[ . 1]" 1
3 1 1 C H1' 1 1 C H6 4.400 2.200 4.400 3.591 3.517 3.649 . 0 0 "[ . 1]" 1
4 1 1 C H1' 1 1 C H2' 3.000 . 3.000 2.795 2.782 2.806 . 0 0 "[ . 1]" 1
5 1 1 C H2' 1 1 C H5 7.000 3.000 7.000 5.265 5.122 5.433 . 0 0 "[ . 1]" 1
6 1 1 C H1' 1 1 C H3' 5.000 3.000 5.000 3.873 3.856 3.900 . 0 0 "[ . 1]" 1
7 1 1 C H3' 1 1 C H5 6.000 3.000 6.000 4.554 4.448 4.689 . 0 0 "[ . 1]" 1
8 1 1 C H3' 1 1 C H6 5.000 . 5.000 2.668 2.430 2.936 . 0 0 "[ . 1]" 1
9 1 1 C H1' 1 1 C H4' 5.000 2.500 5.000 3.450 3.393 3.499 . 0 0 "[ . 1]" 1
10 1 1 C H4' 1 1 C H6 6.000 3.000 6.000 3.937 3.907 3.975 . 0 0 "[ . 1]" 1
11 1 1 C H5 1 1 C H6 3.000 . 3.000 2.438 2.437 2.439 . 0 0 "[ . 1]" 1
12 1 1 C H2' 1 2 U H1' 5.000 3.000 5.000 4.348 4.083 4.856 . 0 0 "[ . 1]" 1
13 1 1 C H6 1 2 U H6 6.000 3.000 6.000 5.380 5.018 5.636 . 0 0 "[ . 1]" 1
14 1 1 C H1' 1 2 U H6 6.000 3.000 6.000 5.148 4.985 5.395 . 0 0 "[ . 1]" 1
15 1 1 C H3' 1 2 U H6 5.000 . 5.000 3.405 3.167 3.807 . 0 0 "[ . 1]" 1
16 1 1 C H2' 1 2 U H6 3.000 . 3.000 2.378 2.236 2.596 . 0 0 "[ . 1]" 1
17 1 1 C H5 1 2 U H5 6.000 3.000 6.000 4.483 3.881 5.006 . 0 0 "[ . 1]" 1
18 1 2 U H1' 1 2 U H3' 5.000 3.000 5.000 3.863 3.843 3.883 . 0 0 "[ . 1]" 1
19 1 2 U H5 1 2 U H6 3.000 . 3.000 2.404 2.403 2.405 . 0 0 "[ . 1]" 1
20 1 2 U H1' 1 2 U H5 6.000 3.000 6.000 5.369 5.337 5.379 . 0 0 "[ . 1]" 1
21 1 2 U H1' 1 2 U H6 4.200 2.200 4.200 3.650 3.606 3.664 . 0 0 "[ . 1]" 1
22 1 2 U H2' 1 2 U H6 5.000 3.000 5.000 3.567 3.520 3.718 . 0 0 "[ . 1]" 1
23 1 2 U H1' 1 2 U H2' 3.000 . 3.000 2.788 2.783 2.799 . 0 0 "[ . 1]" 1
24 1 2 U H3' 1 2 U H6 5.000 . 5.000 2.352 2.253 2.642 . 0 0 "[ . 1]" 1
25 1 2 U H2' 1 2 U H3' 3.000 . 3.000 2.407 2.401 2.415 . 0 0 "[ . 1]" 1
26 1 2 U H2' 1 3 C H5 6.000 3.000 6.000 3.745 3.499 3.973 . 0 0 "[ . 1]" 1
27 1 2 U H3' 1 3 C H6 5.000 . 5.000 3.183 2.944 3.428 . 0 0 "[ . 1]" 1
28 1 2 U H2' 1 3 C H1' 5.000 3.000 5.000 3.546 3.402 3.718 . 0 0 "[ . 1]" 1
29 1 2 U H2' 1 3 C H3' 5.000 . 5.000 4.325 4.164 4.540 . 0 0 "[ . 1]" 1
30 1 2 U H5 1 3 C H5 6.000 3.000 6.000 4.072 3.661 4.786 . 0 0 "[ . 1]" 1
31 1 2 U H6 1 3 C H6 6.000 3.000 6.000 4.770 4.446 5.445 . 0 0 "[ . 1]" 1
32 1 2 U H1' 1 3 C H6 6.000 3.000 6.000 5.190 5.025 5.389 . 0 0 "[ . 1]" 1
33 1 2 U H2' 1 3 C H6 3.200 . 3.200 2.435 2.299 2.595 . 0 0 "[ . 1]" 1
34 1 2 U H6 1 3 C H5 6.000 3.000 6.000 3.982 3.654 4.467 . 0 0 "[ . 1]" 1
35 1 3 C H1' 1 3 C H3' 5.000 3.000 5.000 3.856 3.834 3.872 . 0 0 "[ . 1]" 1
36 1 3 C H1' 1 3 C H6 4.200 2.200 4.200 3.644 3.594 3.664 . 0 0 "[ . 1]" 1
37 1 3 C H5 1 3 C H6 3.000 . 3.000 2.438 2.435 2.440 . 0 0 "[ . 1]" 1
38 1 3 C H2' 1 3 C H6 5.000 3.000 5.000 3.579 3.510 3.755 . 0 0 "[ . 1]" 1
39 1 3 C H1' 1 3 C H2' 3.000 . 3.000 2.791 2.774 2.811 . 0 0 "[ . 1]" 1
40 1 3 C H3' 1 3 C H6 5.000 . 5.000 2.368 2.199 2.655 . 0 0 "[ . 1]" 1
41 1 3 C H2' 1 3 C H3' 3.000 . 3.000 2.411 2.403 2.418 . 0 0 "[ . 1]" 1
42 1 3 C H2' 1 4 G H8 3.200 . 3.200 2.206 2.120 2.320 . 0 0 "[ . 1]" 1
43 1 3 C H3' 1 4 G H8 5.000 . 5.000 3.279 2.887 3.658 . 0 0 "[ . 1]" 1
44 1 3 C H2' 1 4 G H1' 5.000 3.000 5.000 4.262 3.683 4.929 . 0 0 "[ . 1]" 1
45 1 3 C H2' 1 4 G H3' 5.000 3.000 5.000 4.597 4.211 4.933 . 0 0 "[ . 1]" 1
46 1 3 C H1' 1 4 G H8 5.500 2.500 5.500 4.917 4.733 5.077 . 0 0 "[ . 1]" 1
47 1 3 C H6 1 4 G H8 6.000 3.000 6.000 4.774 4.233 5.502 . 0 0 "[ . 1]" 1
48 1 3 C H1' 1 16 A H2 6.000 3.000 6.000 4.089 3.340 4.784 . 0 0 "[ . 1]" 1
49 1 4 G H1' 1 4 G H3' 5.000 3.000 5.000 3.863 3.836 3.899 . 0 0 "[ . 1]" 1
50 1 4 G H1' 1 4 G H8 4.200 2.200 4.200 3.734 3.645 3.786 . 0 0 "[ . 1]" 1
51 1 4 G H1' 1 4 G H2' 3.000 . 3.000 2.796 2.760 2.857 . 0 0 "[ . 1]" 1
52 1 4 G H3' 1 4 G H8 5.000 . 5.000 2.894 2.620 3.349 . 0 0 "[ . 1]" 1
53 1 4 G H2' 1 4 G H8 5.000 3.000 5.000 3.924 3.800 4.089 . 0 0 "[ . 1]" 1
54 1 4 G H2' 1 4 G H3' 3.000 . 3.000 2.407 2.393 2.418 . 0 0 "[ . 1]" 1
55 1 4 G H2' 1 5 G H1' 5.000 3.000 5.000 3.853 3.576 4.219 . 0 0 "[ . 1]" 1
56 1 4 G H2' 1 5 G H3' 5.000 3.000 5.000 4.313 4.075 4.889 . 0 0 "[ . 1]" 1
57 1 4 G H1' 1 5 G H8 6.000 3.000 6.000 5.007 4.823 5.461 . 0 0 "[ . 1]" 1
58 1 4 G H2' 1 5 G H8 3.200 . 3.200 2.291 2.126 2.667 . 0 0 "[ . 1]" 1
59 1 4 G H3' 1 5 G H8 5.000 . 5.000 3.148 2.867 3.802 . 0 0 "[ . 1]" 1
60 1 4 G H8 1 5 G H8 6.000 3.000 6.000 5.002 4.352 6.016 0.016 1 0 "[ . 1]" 1
61 1 5 G H2' 1 5 G H8 5.000 3.000 5.000 3.820 3.696 4.005 . 0 0 "[ . 1]" 1
62 1 5 G H1' 1 5 G H8 5.000 . 5.000 3.768 3.711 3.809 . 0 0 "[ . 1]" 1
63 1 5 G H1' 1 5 G H3' 5.000 3.000 5.000 3.859 3.830 3.879 . 0 0 "[ . 1]" 1
64 1 5 G H3' 1 5 G H8 5.000 . 5.000 2.746 2.474 3.069 . 0 0 "[ . 1]" 1
65 1 5 G H1' 1 5 G H2' 3.000 . 3.000 2.799 2.785 2.818 . 0 0 "[ . 1]" 1
66 1 5 G H3' 1 6 . H5 6.000 3.000 6.000 3.095 2.979 3.297 0.021 4 0 "[ . 1]" 1
67 1 5 G H3' 1 6 . H6 5.000 . 5.000 2.745 2.454 3.098 . 0 0 "[ . 1]" 1
68 1 5 G H8 1 6 . H6 6.000 3.000 6.000 4.498 4.129 5.335 . 0 0 "[ . 1]" 1
69 1 5 G H1' 1 6 . H6 6.000 3.000 6.000 5.125 5.007 5.312 . 0 0 "[ . 1]" 1
70 1 5 G H2' 1 6 . H6 3.200 . 3.200 2.456 2.235 2.711 . 0 0 "[ . 1]" 1
71 1 5 G H8 1 6 . H5 5.000 3.000 5.000 3.689 3.433 4.090 . 0 0 "[ . 1]" 1
72 1 6 . H1' 1 6 . H6 5.000 3.000 5.000 3.612 3.578 3.652 . 0 0 "[ . 1]" 1
73 1 6 . H5 1 6 . H6 3.000 . 3.000 2.438 2.437 2.440 . 0 0 "[ . 1]" 1
74 1 6 . H3' 1 6 . H6 5.000 . 5.000 2.584 2.450 2.833 . 0 0 "[ . 1]" 1
75 1 6 . H1' 1 7 U H6 5.000 . 5.000 4.978 4.747 5.046 0.046 4 0 "[ . 1]" 1
76 1 6 . H2' 1 7 U H6 4.000 . 4.000 2.284 2.102 2.618 . 0 0 "[ . 1]" 1
77 1 6 . H3' 1 7 U H6 5.000 3.000 5.000 3.094 2.932 3.814 0.068 10 0 "[ . 1]" 1
78 1 6 . H6 1 7 U H6 5.000 3.000 5.000 4.650 4.352 5.007 0.007 6 0 "[ . 1]" 1
79 1 6 . H5 1 7 U H5 6.000 3.000 6.000 4.077 3.581 4.565 . 0 0 "[ . 1]" 1
80 1 6 . H5 1 7 U H6 6.000 3.000 6.000 5.502 4.810 6.005 0.005 1 0 "[ . 1]" 1
81 1 6 . H2' 1 7 U H5 5.000 . 5.000 3.876 3.521 4.459 . 0 0 "[ . 1]" 1
82 1 6 . H3' 1 7 U H5 5.000 3.000 5.000 3.507 3.000 5.027 0.027 8 0 "[ . 1]" 1
83 1 6 . H6 1 7 U H5 6.000 3.000 6.000 4.119 3.854 4.485 . 0 0 "[ . 1]" 1
84 1 7 U H1' 1 7 U H6 5.000 3.000 5.000 3.590 3.497 3.648 . 0 0 "[ . 1]" 1
85 1 7 U H1' 1 7 U H2' 4.000 . 4.000 2.855 2.804 3.007 . 0 0 "[ . 1]" 1
86 1 7 U H2' 1 7 U H6 5.000 . 5.000 3.581 3.423 3.744 . 0 0 "[ . 1]" 1
87 1 7 U H3' 1 7 U H6 5.000 . 5.000 2.963 2.409 4.254 . 0 0 "[ . 1]" 1
88 1 7 U H5 1 7 U H6 3.000 . 3.000 2.407 2.405 2.410 . 0 0 "[ . 1]" 1
89 1 7 U H1' 1 8 I H8 6.000 4.000 6.000 4.746 3.799 5.719 0.201 7 0 "[ . 1]" 1
90 1 7 U H2' 1 8 I H8 5.000 3.000 5.000 4.710 4.074 5.224 0.224 4 0 "[ . 1]" 1
91 1 7 U H6 1 8 I H8 6.000 3.000 6.000 5.816 5.307 6.192 0.192 7 0 "[ . 1]" 1
92 1 7 U H3' 1 8 I H8 6.000 3.000 6.000 3.983 3.752 4.366 . 0 0 "[ . 1]" 1
93 1 7 U H2' 1 9 C H5 3.000 . 3.000 2.467 2.292 2.670 . 0 0 "[ . 1]" 1
94 1 7 U H1' 1 9 C H5 5.000 4.500 5.000 4.713 4.471 5.031 0.031 10 0 "[ . 1]" 1
95 1 7 U H6 1 9 C H5 6.000 4.000 6.000 5.799 5.588 6.004 0.004 9 0 "[ . 1]" 1
96 1 8 I H5' 1 8 I H8 6.000 3.000 6.000 4.137 3.466 4.737 . 0 0 "[ . 1]" 1
97 1 8 I H5'' 1 8 I H8 6.000 3.000 6.000 3.770 2.948 5.180 0.052 6 0 "[ . 1]" 1
98 1 8 I H1' 1 8 I H8 5.000 . 5.000 3.848 3.644 3.888 . 0 0 "[ . 1]" 1
99 1 8 I H1' 1 8 I H4' 5.000 . 5.000 3.471 3.127 3.576 . 0 0 "[ . 1]" 1
100 1 8 I H4' 1 8 I H8 5.000 . 5.000 4.757 4.352 4.998 . 0 0 "[ . 1]" 1
101 1 8 I H1' 1 8 I H2' 5.000 . 5.000 3.059 3.044 3.077 . 0 0 "[ . 1]" 1
102 1 8 I H2' 1 8 I H8 4.000 . 4.000 2.408 2.108 3.696 . 0 0 "[ . 1]" 1
103 1 8 I H1' 1 8 I H3' 5.000 . 5.000 3.897 3.834 3.956 . 0 0 "[ . 1]" 1
104 1 8 I H3' 1 8 I H8 5.000 . 5.000 4.354 4.157 4.963 . 0 0 "[ . 1]" 1
105 1 8 I H3' 1 9 C H6 5.000 . 5.000 2.490 2.120 2.926 . 0 0 "[ . 1]" 1
106 1 8 I H8 1 9 C H5 6.000 3.000 6.000 4.903 4.687 5.132 . 0 0 "[ . 1]" 1
107 1 8 I H8 1 9 C H6 6.000 3.000 6.000 6.024 5.926 6.085 0.085 7 0 "[ . 1]" 1
108 1 8 I H1' 1 9 C H6 6.000 3.000 6.000 5.995 5.774 6.159 0.159 8 0 "[ . 1]" 1
109 1 8 I H2' 1 9 C H6 6.000 3.000 6.000 4.091 3.234 4.815 . 0 0 "[ . 1]" 1
110 1 9 C H3' 1 9 C H4' 5.000 . 5.000 2.649 2.618 2.677 . 0 0 "[ . 1]" 1
111 1 9 C H3' 1 9 C H6 5.000 . 5.000 4.202 3.909 4.414 . 0 0 "[ . 1]" 1
112 1 9 C H4' 1 9 C H6 5.000 . 5.000 4.232 4.061 4.417 . 0 0 "[ . 1]" 1
113 1 9 C H5 1 9 C H6 3.000 . 3.000 2.436 2.435 2.439 . 0 0 "[ . 1]" 1
114 1 9 C H5' 1 9 C H6 6.000 3.000 6.000 2.956 2.910 2.995 0.090 4 0 "[ . 1]" 1
115 1 9 C H5'' 1 9 C H6 6.000 3.000 6.000 3.888 3.805 4.137 . 0 0 "[ . 1]" 1
116 1 9 C H1' 1 9 C H5 6.000 . 6.000 5.399 5.363 5.420 . 0 0 "[ . 1]" 1
117 1 9 C H1' 1 9 C H6 4.000 . 4.000 3.699 3.647 3.732 . 0 0 "[ . 1]" 1
118 1 9 C H1' 1 9 C H2' 4.000 . 4.000 3.063 3.047 3.075 . 0 0 "[ . 1]" 1
119 1 9 C H2' 1 9 C H6 3.000 . 3.000 2.507 2.039 2.917 . 0 0 "[ . 1]" 1
120 1 9 C H1' 1 9 C H3' 5.000 . 5.000 3.897 3.855 3.942 . 0 0 "[ . 1]" 1
121 1 9 C H5' 1 9 C H5'' 3.000 . 3.000 1.773 1.772 1.774 0.028 4 0 "[ . 1]" 1
122 1 9 C H4' 1 10 G H5'' 5.000 3.000 5.000 3.649 2.852 4.327 0.148 8 0 "[ . 1]" 1
123 1 9 C H4' 1 10 G H5' 5.000 3.000 5.000 3.229 2.911 3.898 0.089 1 0 "[ . 1]" 1
124 1 9 C H4' 1 10 G H3' 5.000 3.000 5.000 3.691 3.263 4.941 . 0 0 "[ . 1]" 1
125 1 9 C H4' 1 10 G H8 5.000 3.000 5.000 4.341 3.597 4.786 . 0 0 "[ . 1]" 1
126 1 9 C H3' 1 10 G H5' 5.000 3.000 5.000 4.276 3.609 5.234 0.234 4 0 "[ . 1]" 1
127 1 9 C H1' 1 10 G H3' 5.000 4.500 5.000 4.972 4.643 5.075 0.075 6 0 "[ . 1]" 1
128 1 10 G H5' 1 10 G H5'' 3.000 . 3.000 1.773 1.765 1.778 0.035 4 0 "[ . 1]" 1
129 1 10 G H1' 1 10 G H4' 4.000 . 4.000 3.309 3.000 3.676 . 0 0 "[ . 1]" 1
130 1 10 G H1' 1 10 G H8 4.000 . 4.000 2.570 2.532 2.628 . 0 0 "[ . 1]" 1
131 1 10 G H1' 1 10 G H2' 4.000 . 4.000 2.828 2.759 2.906 . 0 0 "[ . 1]" 1
132 1 10 G H2' 1 10 G H8 5.000 3.000 5.000 4.448 4.366 4.556 . 0 0 "[ . 1]" 1
133 1 10 G H3' 1 10 G H8 6.000 3.000 6.000 5.333 5.157 5.573 . 0 0 "[ . 1]" 1
134 1 10 G H4' 1 10 G H8 6.000 3.000 6.000 5.386 5.281 5.498 . 0 0 "[ . 1]" 1
135 1 10 G H5' 1 10 G H8 6.000 3.000 6.000 5.893 5.648 6.236 0.236 4 0 "[ . 1]" 1
136 1 10 G H1' 1 11 A H8 5.000 3.000 5.000 5.042 5.013 5.075 0.075 3 0 "[ . 1]" 1
137 1 10 G H8 1 11 A H8 6.000 3.000 6.000 5.692 5.476 5.861 . 0 0 "[ . 1]" 1
138 1 10 G H8 1 12 A H8 6.000 3.000 6.000 4.966 3.820 5.607 . 0 0 "[ . 1]" 1
139 1 10 G H1' 1 12 A H8 6.000 3.000 6.000 4.598 3.619 5.267 . 0 0 "[ . 1]" 1
140 1 10 G H3' 1 11 A H8 6.000 3.000 6.000 4.132 3.869 4.353 . 0 0 "[ . 1]" 1
141 1 10 G H2' 1 11 A H8 4.000 . 4.000 2.677 2.472 2.907 . 0 0 "[ . 1]" 1
142 1 10 G H2' 1 12 A H8 6.000 3.000 6.000 3.869 3.336 4.381 . 0 0 "[ . 1]" 1
143 1 11 A H1' 1 11 A H8 5.000 3.000 5.000 3.609 3.518 3.665 . 0 0 "[ . 1]" 1
144 1 11 A H1' 1 11 A H2' 4.000 . 4.000 3.067 3.059 3.076 . 0 0 "[ . 1]" 1
145 1 11 A H1' 1 11 A H4' 5.000 . 5.000 3.593 3.490 3.670 . 0 0 "[ . 1]" 1
146 1 11 A H3' 1 11 A H8 6.000 3.000 6.000 5.197 5.070 5.350 . 0 0 "[ . 1]" 1
147 1 11 A H2' 1 11 A H8 4.000 . 4.000 3.771 3.633 3.964 . 0 0 "[ . 1]" 1
148 1 11 A H5' 1 11 A H8 5.000 . 5.000 4.136 3.667 4.780 . 0 0 "[ . 1]" 1
149 1 11 A H5'' 1 11 A H8 5.000 . 5.000 2.800 2.211 3.624 . 0 0 "[ . 1]" 1
150 1 11 A H1' 1 12 A H8 3.000 . 3.000 2.145 2.008 2.336 . 0 0 "[ . 1]" 1
151 1 11 A H2' 1 12 A H8 5.000 3.000 5.000 4.795 4.653 4.978 . 0 0 "[ . 1]" 1
152 1 11 A H8 1 12 A H8 5.000 3.000 5.000 3.373 3.134 3.474 . 0 0 "[ . 1]" 1
153 1 12 A H1' 1 12 A H8 6.000 3.000 6.000 3.599 3.550 3.653 . 0 0 "[ . 1]" 1
154 1 12 A H1' 1 12 A H2' 6.000 3.000 6.000 2.830 2.786 2.885 0.214 2 0 "[ . 1]" 1
155 1 12 A H2' 1 12 A H8 6.000 3.000 6.000 4.212 4.122 4.283 . 0 0 "[ . 1]" 1
156 1 12 A H3' 1 12 A H8 6.000 3.000 6.000 3.439 3.248 3.804 . 0 0 "[ . 1]" 1
157 1 12 A H4' 1 12 A H8 6.000 3.000 6.000 4.364 4.158 4.573 . 0 0 "[ . 1]" 1
158 1 12 A H5' 1 12 A H8 6.000 3.000 6.000 3.907 2.959 4.639 0.041 6 0 "[ . 1]" 1
159 1 12 A H2' 1 13 C H6 3.000 . 3.000 2.080 1.991 2.129 . 0 0 "[ . 1]" 1
160 1 12 A H3' 1 13 C H6 5.000 . 5.000 2.773 2.558 2.977 . 0 0 "[ . 1]" 1
161 1 12 A H1' 1 13 C H6 6.000 3.000 6.000 4.808 4.750 4.870 . 0 0 "[ . 1]" 1
162 1 12 A H8 1 13 C H5 4.000 . 4.000 3.978 3.861 4.032 0.032 4 0 "[ . 1]" 1
163 1 12 A H8 1 13 C H6 5.000 3.000 5.000 5.042 5.010 5.084 0.084 3 0 "[ . 1]" 1
164 1 7 U H1' 1 12 A H2 5.000 3.000 5.000 5.040 4.955 5.084 0.084 5 0 "[ . 1]" 1
165 1 12 A H2 1 13 C H1' 4.000 . 4.000 3.009 2.420 3.512 . 0 0 "[ . 1]" 1
166 1 12 A H3' 1 13 C H5 4.000 . 4.000 2.978 2.724 3.221 . 0 0 "[ . 1]" 1
167 1 12 A H2' 1 13 C H5 5.000 . 5.000 3.604 3.433 3.722 . 0 0 "[ . 1]" 1
168 1 12 A H2 1 13 C H2' 6.000 3.000 6.000 5.598 5.099 6.029 0.029 10 0 "[ . 1]" 1
169 1 13 C H1' 1 13 C H6 5.000 3.000 5.000 3.580 3.559 3.603 . 0 0 "[ . 1]" 1
170 1 13 C H1' 1 13 C H2' 3.000 . 3.000 2.798 2.784 2.813 . 0 0 "[ . 1]" 1
171 1 13 C H2' 1 13 C H6 5.000 3.000 5.000 3.788 3.683 3.851 . 0 0 "[ . 1]" 1
172 1 13 C H1' 1 13 C H3' 5.000 3.000 5.000 3.856 3.838 3.876 . 0 0 "[ . 1]" 1
173 1 13 C H3' 1 13 C H6 4.000 . 4.000 2.689 2.581 2.814 . 0 0 "[ . 1]" 1
174 1 13 C H1' 1 13 C H4' 5.500 2.500 5.500 3.406 3.314 3.464 . 0 0 "[ . 1]" 1
175 1 13 C H1' 1 13 C H5 5.500 2.500 5.500 5.314 5.300 5.333 . 0 0 "[ . 1]" 1
176 1 13 C H5 1 13 C H6 3.000 . 3.000 2.436 2.434 2.438 . 0 0 "[ . 1]" 1
177 1 13 C H3' 1 13 C H5 6.000 3.000 6.000 4.593 4.487 4.673 . 0 0 "[ . 1]" 1
178 1 13 C H6 1 14 C H6 5.000 3.000 5.000 5.048 5.007 5.078 0.078 4 0 "[ . 1]" 1
179 1 13 C H1' 1 14 C H6 5.000 3.000 5.000 4.985 4.919 5.033 0.033 10 0 "[ . 1]" 1
180 1 13 C H2' 1 14 C H1' 5.000 3.000 5.000 3.671 3.505 3.794 . 0 0 "[ . 1]" 1
181 1 13 C H2' 1 14 C H5 6.000 3.000 6.000 3.490 3.343 3.686 . 0 0 "[ . 1]" 1
182 1 13 C H2' 1 14 C H6 3.000 . 3.000 2.194 2.135 2.256 . 0 0 "[ . 1]" 1
183 1 13 C H3' 1 14 C H1' 6.000 3.000 6.000 5.926 5.793 6.024 0.024 4 0 "[ . 1]" 1
184 1 13 C H3' 1 14 C H5 6.000 3.000 6.000 3.139 2.994 3.307 0.006 5 0 "[ . 1]" 1
185 1 13 C H3' 1 14 C H6 5.000 . 5.000 3.063 2.898 3.227 . 0 0 "[ . 1]" 1
186 1 13 C H6 1 14 C H5 6.000 3.000 6.000 4.228 4.091 4.348 . 0 0 "[ . 1]" 1
187 1 13 C H5 1 14 C H5 6.000 3.000 6.000 4.493 4.304 4.676 . 0 0 "[ . 1]" 1
188 1 14 C H1' 1 14 C H3' 5.000 3.000 5.000 3.833 3.802 3.875 . 0 0 "[ . 1]" 1
189 1 14 C H1' 1 14 C H6 3.270 2.570 3.970 3.612 3.488 3.647 . 0 0 "[ . 1]" 1
190 1 14 C H5 1 14 C H6 3.000 . 3.000 2.437 2.435 2.439 . 0 0 "[ . 1]" 1
191 1 14 C H3' 1 14 C H6 5.000 . 5.000 2.521 2.349 3.024 . 0 0 "[ . 1]" 1
192 1 14 C H2' 1 14 C H6 5.000 3.000 5.000 3.754 3.619 4.089 . 0 0 "[ . 1]" 1
193 1 14 C H1' 1 14 C H2' 3.000 . 3.000 2.772 2.754 2.795 . 0 0 "[ . 1]" 1
194 1 14 C H2' 1 14 C H3' 3.000 . 3.000 2.421 2.408 2.430 . 0 0 "[ . 1]" 1
195 1 14 C H2' 1 15 G H3' 4.000 . 4.000 4.036 3.989 4.102 0.102 1 0 "[ . 1]" 1
196 1 14 C H2' 1 15 G H1' 5.000 3.000 5.000 3.717 3.383 4.436 . 0 0 "[ . 1]" 1
197 1 14 C H2' 1 15 G H8 3.000 . 3.000 1.917 1.857 1.982 . 0 0 "[ . 1]" 1
198 1 14 C H6 1 15 G H8 6.000 3.000 6.000 3.909 3.529 4.997 . 0 0 "[ . 1]" 1
199 1 14 C H3' 1 15 G H8 5.000 . 5.000 2.740 2.479 3.375 . 0 0 "[ . 1]" 1
200 1 14 C H1' 1 15 G H8 3.470 2.770 4.170 4.286 4.236 4.362 0.192 4 0 "[ . 1]" 1
201 1 14 C H5 1 15 G H8 6.000 3.000 6.000 4.692 4.288 5.715 . 0 0 "[ . 1]" 1
202 1 15 G H1' 1 15 G H8 4.200 2.200 4.200 3.654 3.605 3.707 . 0 0 "[ . 1]" 1
203 1 15 G H1' 1 15 G H3' 5.000 3.000 5.000 3.850 3.825 3.872 . 0 0 "[ . 1]" 1
204 1 15 G H3' 1 15 G H8 4.000 . 4.000 3.261 3.015 3.530 . 0 0 "[ . 1]" 1
205 1 15 G H1' 1 15 G H2' 3.000 . 3.000 2.825 2.801 2.848 . 0 0 "[ . 1]" 1
206 1 15 G H2' 1 15 G H3' 3.000 . 3.000 2.409 2.399 2.419 . 0 0 "[ . 1]" 1
207 1 15 G H1' 1 16 A H1' 6.500 3.500 6.500 6.043 5.310 6.527 0.027 8 0 "[ . 1]" 1
208 1 15 G H1' 1 16 A H8 6.000 3.000 6.000 5.028 4.839 5.229 . 0 0 "[ . 1]" 1
209 1 15 G H2' 1 16 A H1' 5.000 3.000 5.000 4.234 3.607 4.835 . 0 0 "[ . 1]" 1
210 1 15 G H2' 1 16 A H8 3.000 . 3.000 2.240 2.063 2.436 . 0 0 "[ . 1]" 1
211 1 15 G H3' 1 16 A H8 5.000 . 5.000 3.178 2.760 3.550 . 0 0 "[ . 1]" 1
212 1 15 G H8 1 16 A H8 6.000 3.000 6.000 5.463 5.134 5.896 . 0 0 "[ . 1]" 1
213 1 16 A H1' 1 16 A H3' 5.000 3.000 5.000 3.853 3.835 3.869 . 0 0 "[ . 1]" 1
214 1 16 A H1' 1 16 A H2 6.000 3.000 6.000 4.657 4.570 4.744 . 0 0 "[ . 1]" 1
215 1 16 A H1' 1 16 A H8 3.280 2.580 3.980 3.772 3.720 3.825 . 0 0 "[ . 1]" 1
216 1 16 A H3' 1 16 A H8 4.000 . 4.000 2.735 2.448 3.014 . 0 0 "[ . 1]" 1
217 1 16 A H2' 1 16 A H8 5.000 3.000 5.000 3.883 3.701 4.048 . 0 0 "[ . 1]" 1
218 1 16 A H1' 1 16 A H2' 3.000 . 3.000 2.773 2.755 2.795 . 0 0 "[ . 1]" 1
219 1 16 A H2' 1 16 A H3' 3.000 . 3.000 2.412 2.409 2.420 . 0 0 "[ . 1]" 1
220 1 16 A H1' 1 17 G H8 3.640 2.840 4.440 4.502 4.485 4.519 0.079 3 0 "[ . 1]" 1
221 1 16 A H2' 1 17 G H8 2.440 . 2.940 2.051 1.981 2.105 . 0 0 "[ . 1]" 1
222 1 16 A H3' 1 17 G H8 5.000 . 5.000 2.725 2.440 3.422 . 0 0 "[ . 1]" 1
223 1 16 A H2 1 17 G H1' . 3.000 4.000 3.950 3.653 4.026 0.026 4 0 "[ . 1]" 1
224 1 16 A H8 1 17 G H8 6.000 3.000 6.000 4.062 3.736 4.792 . 0 0 "[ . 1]" 1
225 1 16 A H2' 1 17 G H1' 5.000 3.000 5.000 3.680 3.405 4.225 . 0 0 "[ . 1]" 1
226 1 17 G H1' 1 17 G H8 3.190 2.490 3.890 3.724 3.653 3.809 . 0 0 "[ . 1]" 1
227 1 17 G H1' 1 17 G H2' 3.000 . 3.000 2.909 2.830 3.073 0.073 4 0 "[ . 1]" 1
228 1 17 G H2' 1 17 G H8 5.000 3.000 5.000 3.734 3.119 4.050 . 0 0 "[ . 1]" 1
229 1 17 G H1' 1 17 G H4' 6.000 3.000 6.000 3.238 3.192 3.295 . 0 0 "[ . 1]" 1
230 1 17 G H4' 1 17 G H8 5.000 3.000 5.000 4.492 4.397 4.653 . 0 0 "[ . 1]" 1
231 1 17 G H2' 1 17 G H3' 3.200 . 3.200 2.401 2.395 2.406 . 0 0 "[ . 1]" 1
232 1 17 G H1' 1 17 G H3' 5.000 3.000 5.000 3.858 3.825 3.874 . 0 0 "[ . 1]" 1
233 1 1 C H42 1 1 C H5 3.000 . 3.000 2.422 2.412 2.428 . 0 0 "[ . 1]" 1
234 1 2 U H3 1 16 A H2 3.000 . 3.000 2.759 2.291 3.016 0.016 8 0 "[ . 1]" 1
235 1 3 C H41 1 15 G H1 3.000 . 3.000 2.854 2.460 3.025 0.025 1 0 "[ . 1]" 1
236 1 4 G H1 1 14 C H41 3.000 . 3.000 2.793 2.358 3.017 0.017 6 0 "[ . 1]" 1
237 1 4 G H1 1 5 G H1 5.500 . 5.500 3.908 3.546 5.479 . 0 0 "[ . 1]" 1
238 1 4 G H1 1 15 G H1 5.500 . 5.500 4.906 4.348 5.387 . 0 0 "[ . 1]" 1
239 1 9 C H1' 1 10 G H8 4.500 4.500 13.500 6.811 6.374 7.205 . 0 0 "[ . 1]" 1
240 1 9 C H2' 1 10 G H8 4.500 4.500 13.500 7.199 6.554 7.525 . 0 0 "[ . 1]" 1
241 1 7 U H2' 1 9 C H6 4.500 4.500 13.500 4.465 4.441 4.484 0.059 8 0 "[ . 1]" 1
242 1 9 C H1' 1 11 A H8 4.500 4.500 13.500 6.507 5.684 7.421 . 0 0 "[ . 1]" 1
243 1 7 U H2' 1 11 A H2' 4.500 4.500 13.500 12.634 11.298 13.468 . 0 0 "[ . 1]" 1
244 1 7 U H2' 1 8 I H2' 4.500 4.500 13.500 4.456 4.385 4.548 0.115 8 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 28
_Distance_constraint_stats_list.Viol_count 48
_Distance_constraint_stats_list.Viol_total 10.689
_Distance_constraint_stats_list.Viol_max 0.055
_Distance_constraint_stats_list.Viol_rms 0.0101
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0038
_Distance_constraint_stats_list.Viol_average_violations_only 0.0223
_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 C 0.233 0.036 6 0 "[ . 1]"
1 2 U 0.057 0.021 7 0 "[ . 1]"
1 3 C 0.260 0.055 5 0 "[ . 1]"
1 4 G 0.263 0.043 4 0 "[ . 1]"
1 5 G 0.256 0.035 7 0 "[ . 1]"
1 13 C 0.256 0.035 7 0 "[ . 1]"
1 14 C 0.263 0.043 4 0 "[ . 1]"
1 15 G 0.260 0.055 5 0 "[ . 1]"
1 16 A 0.057 0.021 7 0 "[ . 1]"
1 17 G 0.233 0.036 6 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 C N3 1 17 G H1 1.850 . 2.050 1.999 1.935 2.085 0.035 7 0 "[ . 1]" 2
2 1 1 C N3 1 17 G N1 2.910 2.660 3.160 2.958 2.924 2.989 . 0 0 "[ . 1]" 2
3 1 1 C O2 1 17 G H22 1.980 . 2.180 2.006 1.867 2.146 . 0 0 "[ . 1]" 2
4 1 1 C O2 1 17 G N2 2.900 2.650 3.150 2.981 2.855 3.061 . 0 0 "[ . 1]" 2
5 1 1 C H41 1 17 G O6 1.670 . 1.870 1.890 1.870 1.906 0.036 6 0 "[ . 1]" 2
6 1 1 C N4 1 17 G O6 2.900 2.650 3.150 2.871 2.841 2.902 . 0 0 "[ . 1]" 2
7 1 2 U H3 1 16 A N1 1.850 . 2.050 1.985 1.894 2.050 0.000 10 0 "[ . 1]" 2
8 1 2 U N3 1 16 A N1 2.950 2.700 3.200 2.931 2.826 3.008 . 0 0 "[ . 1]" 2
9 1 2 U O4 1 16 A N6 2.900 2.650 3.150 2.883 2.729 2.954 . 0 0 "[ . 1]" 2
10 1 2 U O4 1 16 A H61 1.780 . 1.980 1.932 1.724 2.001 0.021 7 0 "[ . 1]" 2
11 1 3 C N3 1 15 G H1 1.850 . 2.050 1.927 1.796 2.016 . 0 0 "[ . 1]" 2
12 1 3 C N3 1 15 G N1 2.910 2.660 3.160 2.885 2.765 2.968 . 0 0 "[ . 1]" 2
13 1 3 C O2 1 15 G H22 1.980 . 2.180 1.977 1.864 2.079 . 0 0 "[ . 1]" 2
14 1 3 C O2 1 15 G N2 2.900 2.650 3.150 2.945 2.823 3.081 . 0 0 "[ . 1]" 2
15 1 3 C H41 1 15 G O6 1.670 . 1.870 1.896 1.871 1.925 0.055 5 0 "[ . 1]" 2
16 1 3 C N4 1 15 G O6 2.900 2.650 3.150 2.845 2.801 2.863 . 0 0 "[ . 1]" 2
17 1 4 G H1 1 14 C N3 1.850 . 2.050 1.909 1.802 1.995 . 0 0 "[ . 1]" 2
18 1 4 G N1 1 14 C N3 2.910 2.660 3.160 2.874 2.773 2.949 . 0 0 "[ . 1]" 2
19 1 4 G H22 1 14 C O2 1.980 . 2.180 1.998 1.779 2.129 0.001 8 0 "[ . 1]" 2
20 1 4 G N2 1 14 C O2 2.900 2.650 3.150 2.979 2.785 3.094 . 0 0 "[ . 1]" 2
21 1 4 G O6 1 14 C H41 1.670 . 1.870 1.892 1.828 1.913 0.043 4 0 "[ . 1]" 2
22 1 4 G O6 1 14 C N4 2.900 2.650 3.150 2.859 2.823 2.893 . 0 0 "[ . 1]" 2
23 1 5 G H1 1 13 C N3 1.850 . 2.050 1.951 1.878 2.030 . 0 0 "[ . 1]" 2
24 1 5 G N1 1 13 C N3 2.910 2.660 3.160 2.934 2.831 3.031 . 0 0 "[ . 1]" 2
25 1 5 G H22 1 13 C O2 1.980 . 2.180 2.052 1.925 2.177 . 0 0 "[ . 1]" 2
26 1 5 G N2 1 13 C O2 2.900 2.650 3.150 3.044 2.931 3.173 0.023 6 0 "[ . 1]" 2
27 1 5 G O6 1 13 C H41 1.670 . 1.870 1.892 1.882 1.905 0.035 7 0 "[ . 1]" 2
28 1 5 G O6 1 13 C N4 2.900 2.650 3.150 2.852 2.812 2.898 . 0 0 "[ . 1]" 2
stop_
save_
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