NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
491135 |
2krq   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2krq
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 291
_Distance_constraint_stats_list.Viol_total 123.134
_Distance_constraint_stats_list.Viol_max 0.183
_Distance_constraint_stats_list.Viol_rms 0.0188
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0050
_Distance_constraint_stats_list.Viol_average_violations_only 0.0423
_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 0.006 0.005 7 0 "[ . 1]"
1 2 U 0.006 0.005 7 0 "[ . 1]"
1 3 C 0.028 0.014 7 0 "[ . 1]"
1 4 G 0.048 0.023 4 0 "[ . 1]"
1 5 G 0.076 0.023 4 0 "[ . 1]"
1 6 C 0.762 0.089 5 0 "[ . 1]"
1 7 U 2.795 0.124 9 0 "[ . 1]"
1 8 I 1.564 0.124 9 0 "[ . 1]"
1 9 C 2.185 0.116 8 0 "[ . 1]"
1 10 G 2.963 0.169 8 0 "[ . 1]"
1 11 A 0.581 0.076 2 0 "[ . 1]"
1 12 A 1.620 0.079 9 0 "[ . 1]"
1 13 C 2.466 0.139 5 0 "[ . 1]"
1 14 C 3.681 0.183 2 0 "[ . 1]"
1 15 G 2.025 0.183 2 0 "[ . 1]"
1 16 A 0.867 0.110 4 0 "[ . 1]"
1 17 G 0.946 0.110 4 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 3.792 3.388 4.193 . 0 0 "[ . 1]" 1
2 1 1 C H2' 1 1 C H3' 3.000 . 3.000 2.409 2.397 2.415 . 0 0 "[ . 1]" 1
3 1 1 C H1' 1 1 C H6 4.400 2.200 4.400 3.573 3.413 3.673 . 0 0 "[ . 1]" 1
4 1 1 C H1' 1 1 C H2' 3.000 . 3.000 2.785 2.769 2.821 . 0 0 "[ . 1]" 1
5 1 1 C H1' 1 1 C H3' 5.000 3.000 5.000 3.860 3.844 3.888 . 0 0 "[ . 1]" 1
6 1 1 C H3' 1 1 C H5 6.000 3.000 6.000 4.523 4.311 4.824 . 0 0 "[ . 1]" 1
7 1 1 C H3' 1 1 C H6 5.000 . 5.000 2.680 2.290 3.244 . 0 0 "[ . 1]" 1
8 1 1 C H1' 1 1 C H4' 5.000 2.500 5.000 3.480 3.356 3.533 . 0 0 "[ . 1]" 1
9 1 1 C H4' 1 1 C H6 6.000 3.000 6.000 3.925 3.853 4.027 . 0 0 "[ . 1]" 1
10 1 1 C H5 1 1 C H6 3.000 . 3.000 2.438 2.437 2.439 . 0 0 "[ . 1]" 1
11 1 1 C H2' 1 2 U H1' 5.000 3.000 5.000 4.186 3.935 4.681 . 0 0 "[ . 1]" 1
12 1 1 C H6 1 2 U H6 6.000 3.000 6.000 5.427 4.831 6.005 0.005 7 0 "[ . 1]" 1
13 1 1 C H1' 1 2 U H6 6.000 3.000 6.000 5.162 4.914 5.408 . 0 0 "[ . 1]" 1
14 1 1 C H3' 1 2 U H6 5.000 . 5.000 3.450 3.052 3.967 . 0 0 "[ . 1]" 1
15 1 1 C H2' 1 2 U H6 3.200 2.200 3.200 2.413 2.199 2.696 0.001 8 0 "[ . 1]" 1
16 1 1 C H5 1 2 U H5 6.000 3.000 6.000 4.653 3.793 5.766 . 0 0 "[ . 1]" 1
17 1 2 U H1' 1 2 U H3' 5.000 3.000 5.000 3.866 3.844 3.893 . 0 0 "[ . 1]" 1
18 1 2 U H5 1 2 U H6 3.000 . 3.000 2.405 2.404 2.406 . 0 0 "[ . 1]" 1
19 1 2 U H1' 1 2 U H5 6.000 3.000 6.000 5.371 5.327 5.389 . 0 0 "[ . 1]" 1
20 1 2 U H1' 1 2 U H6 4.200 2.200 4.200 3.654 3.592 3.681 . 0 0 "[ . 1]" 1
21 1 2 U H2' 1 2 U H6 5.000 3.000 5.000 3.542 3.410 3.772 . 0 0 "[ . 1]" 1
22 1 2 U H1' 1 2 U H2' 3.000 . 3.000 2.792 2.779 2.804 . 0 0 "[ . 1]" 1
23 1 2 U H3' 1 2 U H6 5.000 . 5.000 2.356 2.205 2.662 . 0 0 "[ . 1]" 1
24 1 2 U H2' 1 2 U H3' 3.000 . 3.000 2.407 2.395 2.415 . 0 0 "[ . 1]" 1
25 1 2 U H2' 1 3 C H5 6.000 3.000 6.000 3.736 3.625 3.902 . 0 0 "[ . 1]" 1
26 1 2 U H3' 1 3 C H6 5.000 . 5.000 3.369 3.194 3.641 . 0 0 "[ . 1]" 1
27 1 2 U H2' 1 3 C H1' 5.000 3.000 5.000 3.481 3.316 3.732 . 0 0 "[ . 1]" 1
28 1 2 U H2' 1 3 C H3' 5.000 . 5.000 4.334 4.169 4.645 . 0 0 "[ . 1]" 1
29 1 2 U H5 1 3 C H5 6.000 3.000 6.000 4.373 4.042 4.981 . 0 0 "[ . 1]" 1
30 1 2 U H6 1 3 C H6 6.000 3.000 6.000 4.987 4.655 5.466 . 0 0 "[ . 1]" 1
31 1 2 U H1' 1 3 C H6 6.000 3.000 6.000 5.335 5.056 5.586 . 0 0 "[ . 1]" 1
32 1 2 U H2' 1 3 C H6 3.200 . 3.200 2.557 2.298 2.793 . 0 0 "[ . 1]" 1
33 1 2 U H6 1 3 C H5 6.000 3.000 6.000 4.208 3.858 4.664 . 0 0 "[ . 1]" 1
34 1 3 C H1' 1 3 C H3' 5.000 3.000 5.000 3.868 3.844 3.907 . 0 0 "[ . 1]" 1
35 1 3 C H1' 1 3 C H6 4.200 2.200 4.200 3.670 3.599 3.684 . 0 0 "[ . 1]" 1
36 1 3 C H5 1 3 C H6 3.000 . 3.000 2.437 2.435 2.441 . 0 0 "[ . 1]" 1
37 1 3 C H2' 1 3 C H6 5.000 3.000 5.000 3.460 3.400 3.734 . 0 0 "[ . 1]" 1
38 1 3 C H1' 1 3 C H2' 3.000 . 3.000 2.792 2.785 2.811 . 0 0 "[ . 1]" 1
39 1 3 C H3' 1 3 C H6 5.000 . 5.000 2.262 2.132 2.696 . 0 0 "[ . 1]" 1
40 1 3 C H2' 1 3 C H3' 3.000 . 3.000 2.407 2.392 2.415 . 0 0 "[ . 1]" 1
41 1 3 C H2' 1 4 G H8 3.200 . 3.200 2.215 2.089 2.376 . 0 0 "[ . 1]" 1
42 1 3 C H3' 1 4 G H8 5.000 . 5.000 3.179 2.829 3.557 . 0 0 "[ . 1]" 1
43 1 3 C H2' 1 4 G H1' 5.000 3.000 5.000 4.337 3.642 4.945 . 0 0 "[ . 1]" 1
44 1 3 C H2' 1 4 G H3' 5.000 3.000 5.000 4.270 4.159 4.565 . 0 0 "[ . 1]" 1
45 1 3 C H1' 1 4 G H8 5.500 2.500 5.500 4.956 4.826 5.138 . 0 0 "[ . 1]" 1
46 1 3 C H6 1 4 G H8 6.000 3.000 6.000 4.517 4.064 5.224 . 0 0 "[ . 1]" 1
47 1 3 C H1' 1 16 A H2 6.000 3.000 6.000 4.595 3.292 5.120 . 0 0 "[ . 1]" 1
48 1 4 G H1' 1 4 G H3' 5.000 3.000 5.000 3.845 3.830 3.861 . 0 0 "[ . 1]" 1
49 1 4 G H1' 1 4 G H8 4.200 2.200 4.200 3.805 3.773 3.832 . 0 0 "[ . 1]" 1
50 1 4 G H1' 1 4 G H2' 3.000 . 3.000 2.781 2.762 2.808 . 0 0 "[ . 1]" 1
51 1 4 G H2' 1 4 G H8 5.000 3.000 5.000 3.721 3.609 3.884 . 0 0 "[ . 1]" 1
52 1 4 G H3' 1 4 G H8 5.000 . 5.000 2.501 2.341 2.709 . 0 0 "[ . 1]" 1
53 1 4 G H2' 1 4 G H3' 3.000 . 3.000 2.413 2.408 2.419 . 0 0 "[ . 1]" 1
54 1 4 G H2' 1 5 G H1' 5.000 3.000 5.000 3.394 3.265 3.584 . 0 0 "[ . 1]" 1
55 1 4 G H2' 1 5 G H3' 5.000 3.000 5.000 4.220 4.094 4.420 . 0 0 "[ . 1]" 1
56 1 4 G H1' 1 5 G H8 6.000 3.000 6.000 4.856 4.527 5.081 . 0 0 "[ . 1]" 1
57 1 4 G H2' 1 5 G H8 2.670 2.170 3.170 2.278 2.147 2.442 0.023 4 0 "[ . 1]" 1
58 1 4 G H3' 1 5 G H8 5.000 . 5.000 2.808 2.618 3.002 . 0 0 "[ . 1]" 1
59 1 4 G H8 1 5 G H8 4.170 3.270 5.070 4.106 3.741 4.441 . 0 0 "[ . 1]" 1
60 1 5 G H2' 1 5 G H8 5.000 3.000 5.000 3.930 3.830 4.148 . 0 0 "[ . 1]" 1
61 1 5 G H1' 1 5 G H8 5.000 . 5.000 3.724 3.619 3.769 . 0 0 "[ . 1]" 1
62 1 5 G H1' 1 5 G H3' 5.000 3.000 5.000 3.854 3.836 3.889 . 0 0 "[ . 1]" 1
63 1 5 G H3' 1 5 G H8 5.000 . 5.000 2.988 2.715 3.450 . 0 0 "[ . 1]" 1
64 1 5 G H1' 1 5 G H2' 3.000 . 3.000 2.819 2.800 2.845 . 0 0 "[ . 1]" 1
65 1 5 G H3' 1 6 C H5 6.000 3.000 6.000 3.105 2.983 3.530 0.017 4 0 "[ . 1]" 1
66 1 5 G H3' 1 6 C H6 5.000 . 5.000 2.999 2.647 3.325 . 0 0 "[ . 1]" 1
67 1 5 G H8 1 6 C H6 4.450 3.550 5.350 4.863 4.327 5.304 . 0 0 "[ . 1]" 1
68 1 5 G H1' 1 6 C H6 6.000 3.000 6.000 5.044 4.926 5.206 . 0 0 "[ . 1]" 1
69 1 5 G H2' 1 6 C H6 3.200 . 3.200 2.298 2.187 2.449 . 0 0 "[ . 1]" 1
70 1 5 G H8 1 6 C H5 5.000 . 5.000 3.729 3.351 4.030 . 0 0 "[ . 1]" 1
71 1 6 C H1' 1 6 C H6 3.250 2.750 3.950 3.640 3.596 3.659 . 0 0 "[ . 1]" 1
72 1 6 C H5 1 6 C H6 3.000 . 3.000 2.437 2.434 2.439 . 0 0 "[ . 1]" 1
73 1 6 C H3' 1 6 C H6 5.000 . 5.000 2.443 2.248 2.809 . 0 0 "[ . 1]" 1
74 1 6 C H1' 1 7 U H6 5.000 . 5.000 4.973 4.772 5.044 0.044 4 0 "[ . 1]" 1
75 1 6 C H2' 1 7 U H6 4.000 . 4.000 2.435 2.245 2.855 . 0 0 "[ . 1]" 1
76 1 6 C H3' 1 7 U H6 5.000 3.000 5.000 3.159 2.911 3.911 0.089 5 0 "[ . 1]" 1
77 1 6 C H6 1 7 U H6 5.000 3.000 5.000 4.244 3.770 4.567 . 0 0 "[ . 1]" 1
78 1 6 C H5 1 7 U H5 5.000 3.000 5.000 3.504 3.036 3.813 . 0 0 "[ . 1]" 1
79 1 6 C H5 1 7 U H6 5.000 3.000 5.000 4.892 4.040 5.062 0.062 9 0 "[ . 1]" 1
80 1 6 C H2' 1 7 U H5 5.000 . 5.000 4.216 3.855 5.016 0.016 2 0 "[ . 1]" 1
81 1 6 C H3' 1 7 U H5 5.000 3.000 5.000 3.888 3.266 5.005 0.005 10 0 "[ . 1]" 1
82 1 7 U H1' 1 7 U H6 5.000 2.500 5.000 3.565 3.418 3.629 . 0 0 "[ . 1]" 1
83 1 7 U H1' 1 7 U H2' 2.660 2.060 3.260 2.851 2.786 3.053 . 0 0 "[ . 1]" 1
84 1 7 U H2' 1 7 U H6 4.000 . 4.000 3.642 3.114 4.057 0.057 10 0 "[ . 1]" 1
85 1 7 U H3' 1 7 U H6 5.000 . 5.000 2.988 2.465 4.364 . 0 0 "[ . 1]" 1
86 1 7 U H5 1 7 U H6 3.000 . 3.000 2.407 2.406 2.409 . 0 0 "[ . 1]" 1
87 1 7 U H1' 1 8 I H8 5.000 3.000 5.000 3.620 2.889 4.393 0.111 8 0 "[ . 1]" 1
88 1 7 U H2' 1 8 I H8 3.450 3.150 4.150 4.049 3.828 4.208 0.058 4 0 "[ . 1]" 1
89 1 7 U H6 1 8 I H8 6.000 3.000 6.000 5.955 5.180 6.124 0.124 9 0 "[ . 1]" 1
90 1 7 U H3' 1 8 I H8 6.000 3.000 6.000 4.421 3.733 4.876 . 0 0 "[ . 1]" 1
91 1 7 U H2' 1 9 C H5 3.000 . 3.000 2.621 2.374 2.962 . 0 0 "[ . 1]" 1
92 1 7 U H1' 1 9 C H5 5.000 4.500 5.000 4.915 4.600 5.025 0.025 5 0 "[ . 1]" 1
93 1 8 I H5' 1 8 I H8 6.000 3.000 6.000 4.510 3.928 4.938 . 0 0 "[ . 1]" 1
94 1 8 I H5'' 1 8 I H8 6.000 3.000 6.000 3.261 2.979 4.824 0.021 6 0 "[ . 1]" 1
95 1 8 I H1' 1 8 I H8 5.000 3.000 5.000 3.869 3.830 3.891 . 0 0 "[ . 1]" 1
96 1 8 I H1' 1 8 I H4' 3.070 2.770 3.670 3.331 3.096 3.542 . 0 0 "[ . 1]" 1
97 1 8 I H4' 1 8 I H8 5.000 3.000 5.000 4.716 4.527 4.860 . 0 0 "[ . 1]" 1
98 1 8 I H1' 1 8 I H2' 3.060 2.760 3.660 3.068 3.062 3.076 . 0 0 "[ . 1]" 1
99 1 8 I H2' 1 8 I H8 2.620 2.320 3.120 2.644 2.314 2.975 0.006 3 0 "[ . 1]" 1
100 1 8 I H1' 1 8 I H3' 2.500 2.500 5.000 3.878 3.853 3.904 . 0 0 "[ . 1]" 1
101 1 8 I H3' 1 8 I H8 5.000 . 5.000 4.453 4.279 4.648 . 0 0 "[ . 1]" 1
102 1 8 I H3' 1 9 C H5 2.860 2.360 3.360 3.224 3.029 3.422 0.062 5 0 "[ . 1]" 1
103 1 8 I H3' 1 9 C H6 5.000 . 5.000 2.147 2.042 2.280 . 0 0 "[ . 1]" 1
104 1 8 I H8 1 9 C H5 4.200 3.800 5.300 4.928 4.432 5.304 0.004 7 0 "[ . 1]" 1
105 1 8 I H8 1 9 C H6 6.000 3.000 6.000 5.721 5.244 6.017 0.017 10 0 "[ . 1]" 1
106 1 8 I H1' 1 9 C H6 6.000 3.000 6.000 5.927 5.588 6.031 0.031 2 0 "[ . 1]" 1
107 1 8 I H2' 1 9 C H6 3.290 2.890 3.990 3.808 3.078 4.040 0.050 2 0 "[ . 1]" 1
108 1 8 I H2' 1 9 C H5 5.000 . 5.000 4.197 3.474 4.510 . 0 0 "[ . 1]" 1
109 1 9 C H3' 1 9 C H4' 5.000 . 5.000 2.673 2.646 2.717 . 0 0 "[ . 1]" 1
110 1 9 C H3' 1 9 C H6 5.000 . 5.000 4.351 4.251 4.462 . 0 0 "[ . 1]" 1
111 1 9 C H4' 1 9 C H6 5.000 2.500 5.000 4.265 4.082 4.439 . 0 0 "[ . 1]" 1
112 1 9 C H5 1 9 C H6 3.000 . 3.000 2.438 2.434 2.441 . 0 0 "[ . 1]" 1
113 1 9 C H1' 1 9 C H5 6.000 . 6.000 5.397 5.384 5.411 . 0 0 "[ . 1]" 1
114 1 9 C H1' 1 9 C H6 3.020 2.720 3.820 3.688 3.676 3.708 . 0 0 "[ . 1]" 1
115 1 9 C H1' 1 9 C H2' 2.820 2.520 3.420 3.076 3.069 3.085 . 0 0 "[ . 1]" 1
116 1 9 C H2' 1 9 C H6 2.190 . 2.690 2.621 2.411 2.728 0.038 2 0 "[ . 1]" 1
117 1 9 C H1' 1 9 C H3' 3.330 3.030 4.030 3.846 3.799 3.894 . 0 0 "[ . 1]" 1
118 1 9 C H5' 1 9 C H5'' 3.000 . 3.000 1.775 1.774 1.776 0.026 2 0 "[ . 1]" 1
119 1 9 C H4' 1 10 G H5'' 5.000 3.000 5.000 3.760 3.620 3.867 . 0 0 "[ . 1]" 1
120 1 9 C H4' 1 10 G H5' 4.000 . 4.000 2.165 1.936 2.306 0.064 8 0 "[ . 1]" 1
121 1 9 C H4' 1 10 G H3' 5.000 3.000 5.000 3.313 3.126 3.659 . 0 0 "[ . 1]" 1
122 1 9 C H4' 1 10 G H8 4.000 3.000 4.000 4.016 3.797 4.081 0.081 3 0 "[ . 1]" 1
123 1 9 C H3' 1 10 G H5' 5.000 3.000 5.000 3.105 2.909 3.269 0.091 4 0 "[ . 1]" 1
124 1 9 C H1' 1 10 G H3' 5.000 4.500 5.000 5.043 4.998 5.116 0.116 8 0 "[ . 1]" 1
125 1 10 G H5' 1 10 G H5'' 3.000 . 3.000 1.776 1.770 1.778 0.030 4 0 "[ . 1]" 1
126 1 10 G H1' 1 10 G H4' 2.920 2.320 3.520 3.326 3.171 3.416 . 0 0 "[ . 1]" 1
127 1 10 G H1' 1 10 G H8 2.400 2.100 2.900 2.574 2.563 2.596 . 0 0 "[ . 1]" 1
128 1 10 G H1' 1 10 G H2' 2.800 2.200 3.400 2.820 2.800 2.861 . 0 0 "[ . 1]" 1
129 1 10 G H2' 1 10 G H8 5.000 3.000 5.000 4.479 4.454 4.520 . 0 0 "[ . 1]" 1
130 1 10 G H3' 1 10 G H8 6.000 3.000 6.000 5.260 5.223 5.337 . 0 0 "[ . 1]" 1
131 1 10 G H4' 1 10 G H8 6.000 3.000 6.000 5.366 5.251 5.433 . 0 0 "[ . 1]" 1
132 1 10 G H5' 1 10 G H8 5.000 3.000 5.000 5.103 5.071 5.169 0.169 8 0 "[ . 1]" 1
133 1 10 G H1' 1 11 A H8 4.460 3.560 5.360 5.320 4.878 5.431 0.071 5 0 "[ . 1]" 1
134 1 10 G H8 1 11 A H8 6.000 3.000 6.000 5.805 5.569 6.030 0.030 2 0 "[ . 1]" 1
135 1 10 G H8 1 12 A H8 6.000 3.000 6.000 4.734 4.042 5.623 . 0 0 "[ . 1]" 1
136 1 10 G H1' 1 12 A H8 6.000 3.000 6.000 4.006 3.337 5.028 . 0 0 "[ . 1]" 1
137 1 10 G H3' 1 11 A H8 5.000 . 5.000 4.351 3.918 4.738 . 0 0 "[ . 1]" 1
138 1 10 G H2' 1 11 A H8 4.000 . 4.000 3.080 2.590 3.459 . 0 0 "[ . 1]" 1
139 1 10 G H2' 1 12 A H1' 5.000 3.000 5.000 4.511 3.482 5.022 0.022 10 0 "[ . 1]" 1
140 1 10 G H2' 1 12 A H8 4.000 . 4.000 3.433 2.888 4.007 0.007 5 0 "[ . 1]" 1
141 1 10 G H1' 1 12 A H1' 5.000 . 5.000 2.499 2.065 2.910 . 0 0 "[ . 1]" 1
142 1 10 G H8 1 12 A H1' 5.000 3.000 5.000 2.983 2.947 3.043 0.053 2 0 "[ . 1]" 1
143 1 11 A H1' 1 11 A H8 3.140 2.440 3.840 3.609 3.529 3.727 . 0 0 "[ . 1]" 1
144 1 11 A H1' 1 11 A H2' 2.950 2.350 3.550 3.065 3.049 3.081 . 0 0 "[ . 1]" 1
145 1 11 A H1' 1 11 A H4' 3.320 2.620 4.020 3.568 3.399 3.674 . 0 0 "[ . 1]" 1
146 1 11 A H3' 1 11 A H8 5.500 2.500 5.500 5.177 5.018 5.304 . 0 0 "[ . 1]" 1
147 1 11 A H2' 1 11 A H8 4.000 . 4.000 3.755 3.424 3.949 . 0 0 "[ . 1]" 1
148 1 11 A H5' 1 11 A H8 4.500 2.500 4.500 3.955 3.616 4.470 . 0 0 "[ . 1]" 1
149 1 11 A H5'' 1 11 A H8 4.500 2.500 4.500 2.718 2.465 3.260 0.035 8 0 "[ . 1]" 1
150 1 11 A H1' 1 12 A H8 3.000 . 3.000 2.474 2.136 3.001 0.001 10 0 "[ . 1]" 1
151 1 11 A H2' 1 12 A H8 5.000 3.000 5.000 4.960 4.791 5.076 0.076 2 0 "[ . 1]" 1
152 1 11 A H8 1 12 A H8 5.000 3.000 5.000 3.629 2.968 4.518 0.032 1 0 "[ . 1]" 1
153 1 12 A H1' 1 12 A H8 5.000 2.500 5.000 3.615 3.568 3.682 . 0 0 "[ . 1]" 1
154 1 12 A H1' 1 12 A H2' 6.000 . 6.000 2.768 2.748 2.805 . 0 0 "[ . 1]" 1
155 1 12 A H2' 1 12 A H8 6.000 3.000 6.000 4.258 4.152 4.358 . 0 0 "[ . 1]" 1
156 1 12 A H3' 1 12 A H8 6.000 3.000 6.000 3.287 3.006 3.481 . 0 0 "[ . 1]" 1
157 1 12 A H4' 1 12 A H8 5.000 . 5.000 4.225 4.109 4.430 . 0 0 "[ . 1]" 1
158 1 12 A H5' 1 12 A H8 6.000 3.000 6.000 3.421 2.980 4.100 0.020 2 0 "[ . 1]" 1
159 1 12 A H2' 1 13 C H6 2.550 2.250 3.050 2.270 2.212 2.480 0.038 10 0 "[ . 1]" 1
160 1 12 A H3' 1 13 C H6 5.000 . 5.000 2.681 2.419 3.033 . 0 0 "[ . 1]" 1
161 1 12 A H1' 1 13 C H6 6.000 3.000 6.000 4.864 4.788 4.991 . 0 0 "[ . 1]" 1
162 1 12 A H8 1 13 C H5 3.560 3.260 4.260 3.954 3.625 4.315 0.055 3 0 "[ . 1]" 1
163 1 12 A H8 1 13 C H6 5.000 2.500 5.000 5.001 4.732 5.075 0.075 6 0 "[ . 1]" 1
164 1 7 U H1' 1 12 A H2 3.430 3.130 4.430 4.466 4.425 4.509 0.079 9 0 "[ . 1]" 1
165 1 12 A H2 1 13 C H1' 3.280 2.980 3.880 3.504 2.966 3.897 0.017 5 0 "[ . 1]" 1
166 1 12 A H3' 1 13 C H5 5.000 . 5.000 2.934 2.612 3.502 . 0 0 "[ . 1]" 1
167 1 12 A H2' 1 13 C H5 5.000 . 5.000 3.819 3.608 3.973 . 0 0 "[ . 1]" 1
168 1 12 A H2 1 13 C H6 5.000 3.000 5.000 4.997 4.873 5.041 0.041 9 0 "[ . 1]" 1
169 1 13 C H1' 1 13 C H6 3.630 3.230 4.430 3.546 3.495 3.573 . 0 0 "[ . 1]" 1
170 1 13 C H1' 1 13 C H2' 3.000 . 3.000 2.768 2.757 2.790 . 0 0 "[ . 1]" 1
171 1 13 C H2' 1 13 C H6 5.000 3.000 5.000 3.918 3.846 4.015 . 0 0 "[ . 1]" 1
172 1 13 C H1' 1 13 C H3' 5.000 3.000 5.000 3.826 3.799 3.854 . 0 0 "[ . 1]" 1
173 1 13 C H3' 1 13 C H6 5.000 . 5.000 2.764 2.625 2.919 . 0 0 "[ . 1]" 1
174 1 13 C H1' 1 13 C H4' 5.500 2.500 5.500 3.454 3.359 3.496 . 0 0 "[ . 1]" 1
175 1 13 C H1' 1 13 C H5 5.500 2.500 5.500 5.299 5.261 5.318 . 0 0 "[ . 1]" 1
176 1 13 C H5 1 13 C H6 3.000 . 3.000 2.437 2.436 2.440 . 0 0 "[ . 1]" 1
177 1 13 C H3' 1 13 C H5 6.000 3.000 6.000 4.553 4.409 4.689 . 0 0 "[ . 1]" 1
178 1 13 C H6 1 14 C H6 5.000 3.000 5.000 5.019 4.908 5.078 0.078 3 0 "[ . 1]" 1
179 1 13 C H1' 1 14 C H6 3.800 3.400 4.600 4.714 4.674 4.739 0.139 5 0 "[ . 1]" 1
180 1 13 C H2' 1 14 C H1' 5.000 3.000 5.000 3.750 3.602 3.825 . 0 0 "[ . 1]" 1
181 1 13 C H2' 1 14 C H5 6.000 3.000 6.000 3.362 3.254 3.559 . 0 0 "[ . 1]" 1
182 1 13 C H2' 1 14 C H6 2.290 . 2.790 1.962 1.942 1.981 . 0 0 "[ . 1]" 1
183 1 13 C H3' 1 14 C H1' 6.000 3.000 6.000 6.001 5.885 6.063 0.063 1 0 "[ . 1]" 1
184 1 13 C H3' 1 14 C H5 6.000 3.000 6.000 3.056 2.959 3.282 0.041 2 0 "[ . 1]" 1
185 1 13 C H3' 1 14 C H6 5.000 . 5.000 2.938 2.860 3.031 . 0 0 "[ . 1]" 1
186 1 13 C H6 1 14 C H5 6.000 3.000 6.000 4.211 4.067 4.403 . 0 0 "[ . 1]" 1
187 1 13 C H5 1 14 C H5 6.000 3.000 6.000 4.354 4.130 4.591 . 0 0 "[ . 1]" 1
188 1 14 C H1' 1 14 C H3' 5.000 3.000 5.000 3.818 3.794 3.850 . 0 0 "[ . 1]" 1
189 1 14 C H1' 1 14 C H6 3.270 2.570 3.970 3.564 3.507 3.612 . 0 0 "[ . 1]" 1
190 1 14 C H5 1 14 C H6 3.000 . 3.000 2.437 2.434 2.440 . 0 0 "[ . 1]" 1
191 1 14 C H3' 1 14 C H6 5.000 . 5.000 2.684 2.488 2.923 . 0 0 "[ . 1]" 1
192 1 14 C H2' 1 14 C H6 5.000 3.000 5.000 3.896 3.745 4.025 . 0 0 "[ . 1]" 1
193 1 14 C H1' 1 14 C H2' 3.000 . 3.000 2.767 2.752 2.789 . 0 0 "[ . 1]" 1
194 1 14 C H2' 1 14 C H3' 3.000 . 3.000 2.427 2.413 2.438 . 0 0 "[ . 1]" 1
195 1 14 C H2' 1 15 G H3' 5.000 . 5.000 4.221 4.054 4.334 . 0 0 "[ . 1]" 1
196 1 14 C H2' 1 15 G H1' 5.000 3.000 5.000 3.619 3.501 4.121 . 0 0 "[ . 1]" 1
197 1 14 C H2' 1 15 G H8 3.200 . 3.200 1.957 1.930 1.994 0.070 2 0 "[ . 1]" 1
198 1 14 C H6 1 15 G H8 6.000 3.000 6.000 4.004 3.710 4.219 . 0 0 "[ . 1]" 1
199 1 14 C H3' 1 15 G H8 5.000 . 5.000 2.562 2.414 3.104 . 0 0 "[ . 1]" 1
200 1 14 C H1' 1 15 G H8 3.470 2.770 4.170 4.320 4.273 4.353 0.183 2 0 "[ . 1]" 1
201 1 14 C H5 1 15 G H8 6.000 3.000 6.000 4.757 4.400 4.950 . 0 0 "[ . 1]" 1
202 1 15 G H1' 1 15 G H8 4.200 2.200 4.200 3.644 3.629 3.663 . 0 0 "[ . 1]" 1
203 1 15 G H1' 1 15 G H3' 5.000 3.000 5.000 3.868 3.847 3.885 . 0 0 "[ . 1]" 1
204 1 15 G H3' 1 15 G H8 5.000 . 5.000 3.361 3.275 3.446 . 0 0 "[ . 1]" 1
205 1 15 G H1' 1 15 G H2' 3.000 . 3.000 2.835 2.813 2.854 . 0 0 "[ . 1]" 1
206 1 15 G H2' 1 15 G H3' 3.000 . 3.000 2.403 2.397 2.414 . 0 0 "[ . 1]" 1
207 1 15 G H1' 1 16 A H1' 6.000 3.000 6.000 5.859 5.279 6.007 0.007 5 0 "[ . 1]" 1
208 1 15 G H1' 1 16 A H8 6.000 3.000 6.000 5.114 4.949 5.296 . 0 0 "[ . 1]" 1
209 1 15 G H2' 1 16 A H1' 5.000 3.000 5.000 4.009 3.573 4.650 . 0 0 "[ . 1]" 1
210 1 15 G H2' 1 16 A H8 3.200 . 3.200 2.325 2.169 2.480 . 0 0 "[ . 1]" 1
211 1 15 G H3' 1 16 A H8 5.000 . 5.000 3.055 2.794 3.624 . 0 0 "[ . 1]" 1
212 1 15 G H8 1 16 A H8 6.000 3.000 6.000 5.407 5.176 6.055 0.055 10 0 "[ . 1]" 1
213 1 16 A H1' 1 16 A H3' 5.000 3.000 5.000 3.847 3.832 3.861 . 0 0 "[ . 1]" 1
214 1 16 A H1' 1 16 A H2 6.000 3.000 6.000 4.643 4.589 4.758 . 0 0 "[ . 1]" 1
215 1 16 A H1' 1 16 A H8 3.280 2.580 3.980 3.779 3.704 3.814 . 0 0 "[ . 1]" 1
216 1 16 A H3' 1 16 A H8 5.000 . 5.000 2.749 2.519 3.144 . 0 0 "[ . 1]" 1
217 1 16 A H2' 1 16 A H8 5.000 3.000 5.000 3.854 3.761 4.059 . 0 0 "[ . 1]" 1
218 1 16 A H1' 1 16 A H2' 3.000 . 3.000 2.787 2.767 2.807 . 0 0 "[ . 1]" 1
219 1 16 A H2' 1 16 A H3' 3.000 . 3.000 2.415 2.408 2.419 . 0 0 "[ . 1]" 1
220 1 16 A H1' 1 17 G H8 3.640 2.840 4.440 4.512 4.499 4.550 0.110 4 0 "[ . 1]" 1
221 1 16 A H2' 1 17 G H8 2.440 . 2.940 2.018 1.944 2.079 . 0 0 "[ . 1]" 1
222 1 16 A H3' 1 17 G H8 5.000 . 5.000 2.950 2.396 3.467 . 0 0 "[ . 1]" 1
223 1 16 A H2 1 17 G H1' . 3.000 4.000 3.913 3.358 4.038 0.038 3 0 "[ . 1]" 1
224 1 16 A H8 1 17 G H8 6.000 3.000 6.000 4.209 3.803 4.930 . 0 0 "[ . 1]" 1
225 1 16 A H2' 1 17 G H1' 5.000 3.000 5.000 3.720 3.278 4.420 . 0 0 "[ . 1]" 1
226 1 17 G H1' 1 17 G H8 3.190 2.490 3.890 3.714 3.648 3.796 . 0 0 "[ . 1]" 1
227 1 17 G H1' 1 17 G H2' 3.000 . 3.000 2.895 2.835 3.073 0.073 1 0 "[ . 1]" 1
228 1 17 G H2' 1 17 G H8 5.000 3.000 5.000 3.799 3.162 4.083 . 0 0 "[ . 1]" 1
229 1 17 G H1' 1 17 G H4' 6.000 3.000 6.000 3.211 3.134 3.271 . 0 0 "[ . 1]" 1
230 1 17 G H4' 1 17 G H8 6.000 3.000 6.000 4.483 4.385 4.630 . 0 0 "[ . 1]" 1
231 1 17 G H2' 1 17 G H3' 3.200 . 3.200 2.397 2.391 2.406 . 0 0 "[ . 1]" 1
232 1 17 G H1' 1 17 G H3' 5.000 3.000 5.000 3.867 3.828 3.881 . 0 0 "[ . 1]" 1
233 1 1 C H42 1 1 C H5 3.000 . 3.000 2.424 2.420 2.431 . 0 0 "[ . 1]" 1
234 1 2 U H3 1 16 A H2 3.000 . 3.000 2.728 2.228 2.963 . 0 0 "[ . 1]" 1
235 1 3 C H41 1 15 G H1 3.000 . 3.000 2.739 2.066 3.014 0.014 7 0 "[ . 1]" 1
236 1 4 G H1 1 14 C H41 3.000 . 3.000 2.696 2.262 3.020 0.020 6 0 "[ . 1]" 1
237 1 4 G H1 1 5 G H1 5.500 . 5.500 4.089 3.707 4.612 . 0 0 "[ . 1]" 1
238 1 4 G H1 1 15 G H1 5.500 . 5.500 4.496 4.254 5.139 . 0 0 "[ . 1]" 1
239 1 9 C H1' 1 10 G H8 4.500 4.500 13.500 6.041 5.552 6.438 . 0 0 "[ . 1]" 1
240 1 9 C H2' 1 10 G H8 4.500 4.500 13.500 6.689 6.345 6.915 . 0 0 "[ . 1]" 1
241 1 7 U H2' 1 9 C H6 4.500 4.500 13.500 4.495 4.431 4.646 0.069 3 0 "[ . 1]" 1
242 1 9 C H1' 1 11 A H8 4.500 4.500 13.500 5.988 5.541 6.863 . 0 0 "[ . 1]" 1
243 1 7 U H2' 1 11 A H2' 4.500 4.500 13.500 13.241 12.297 13.523 0.023 1 0 "[ . 1]" 1
244 1 7 U H2' 1 8 I H2' 4.500 4.500 13.500 4.472 4.427 4.652 0.073 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 28
_Distance_constraint_stats_list.Viol_count 65
_Distance_constraint_stats_list.Viol_total 13.572
_Distance_constraint_stats_list.Viol_max 0.061
_Distance_constraint_stats_list.Viol_rms 0.0115
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0048
_Distance_constraint_stats_list.Viol_average_violations_only 0.0209
_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 0.208 0.031 9 0 "[ . 1]"
1 2 U 0.198 0.048 6 0 "[ . 1]"
1 3 C 0.280 0.047 8 0 "[ . 1]"
1 4 G 0.281 0.046 1 0 "[ . 1]"
1 5 G 0.390 0.061 10 0 "[ . 1]"
1 13 C 0.390 0.061 10 0 "[ . 1]"
1 14 C 0.281 0.046 1 0 "[ . 1]"
1 15 G 0.280 0.047 8 0 "[ . 1]"
1 16 A 0.198 0.048 6 0 "[ . 1]"
1 17 G 0.208 0.031 9 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 2.021 1.929 2.053 0.003 4 0 "[ . 1]" 2
2 1 1 C N3 1 17 G N1 2.910 2.660 3.160 2.955 2.905 3.004 . 0 0 "[ . 1]" 2
3 1 1 C O2 1 17 G H22 1.980 . 2.180 2.007 1.844 2.134 . 0 0 "[ . 1]" 2
4 1 1 C O2 1 17 G N2 2.900 2.650 3.150 2.986 2.852 3.137 . 0 0 "[ . 1]" 2
5 1 1 C H41 1 17 G O6 1.670 . 1.870 1.890 1.875 1.901 0.031 9 0 "[ . 1]" 2
6 1 1 C N4 1 17 G O6 2.900 2.650 3.150 2.862 2.817 2.904 . 0 0 "[ . 1]" 2
7 1 2 U H3 1 16 A N1 1.850 . 2.050 1.964 1.813 2.070 0.020 10 0 "[ . 1]" 2
8 1 2 U N3 1 16 A N1 2.950 2.700 3.200 2.955 2.823 3.051 . 0 0 "[ . 1]" 2
9 1 2 U O4 1 16 A N6 2.900 2.650 3.150 2.905 2.737 2.978 . 0 0 "[ . 1]" 2
10 1 2 U O4 1 16 A H61 1.780 . 1.980 1.996 1.975 2.028 0.048 6 0 "[ . 1]" 2
11 1 3 C N3 1 15 G H1 1.850 . 2.050 1.988 1.888 2.060 0.010 4 0 "[ . 1]" 2
12 1 3 C N3 1 15 G N1 2.910 2.660 3.160 2.896 2.845 2.979 . 0 0 "[ . 1]" 2
13 1 3 C O2 1 15 G H22 1.980 . 2.180 2.020 1.908 2.184 0.004 7 0 "[ . 1]" 2
14 1 3 C O2 1 15 G N2 2.900 2.650 3.150 2.991 2.834 3.154 0.004 7 0 "[ . 1]" 2
15 1 3 C H41 1 15 G O6 1.670 . 1.870 1.895 1.880 1.917 0.047 8 0 "[ . 1]" 2
16 1 3 C N4 1 15 G O6 2.900 2.650 3.150 2.869 2.788 2.900 . 0 0 "[ . 1]" 2
17 1 4 G H1 1 14 C N3 1.850 . 2.050 1.881 1.808 1.968 . 0 0 "[ . 1]" 2
18 1 4 G N1 1 14 C N3 2.910 2.660 3.160 2.855 2.798 2.928 . 0 0 "[ . 1]" 2
19 1 4 G H22 1 14 C O2 1.980 . 2.180 2.081 1.932 2.192 0.012 3 0 "[ . 1]" 2
20 1 4 G N2 1 14 C O2 2.900 2.650 3.150 2.973 2.881 3.113 . 0 0 "[ . 1]" 2
21 1 4 G O6 1 14 C H41 1.670 . 1.870 1.894 1.856 1.916 0.046 1 0 "[ . 1]" 2
22 1 4 G O6 1 14 C N4 2.900 2.650 3.150 2.846 2.812 2.886 . 0 0 "[ . 1]" 2
23 1 5 G H1 1 13 C N3 1.850 . 2.050 1.927 1.815 2.014 . 0 0 "[ . 1]" 2
24 1 5 G N1 1 13 C N3 2.910 2.660 3.160 2.919 2.821 3.007 . 0 0 "[ . 1]" 2
25 1 5 G H22 1 13 C O2 1.980 . 2.180 1.962 1.828 2.120 . 0 0 "[ . 1]" 2
26 1 5 G N2 1 13 C O2 2.900 2.650 3.150 2.924 2.789 3.042 . 0 0 "[ . 1]" 2
27 1 5 G O6 1 13 C H41 1.670 . 1.870 1.909 1.886 1.931 0.061 10 0 "[ . 1]" 2
28 1 5 G O6 1 13 C N4 2.900 2.650 3.150 2.874 2.796 2.934 . 0 0 "[ . 1]" 2
stop_
save_
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