NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
491103 |
2krp   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2krp
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 245
_Distance_constraint_stats_list.Viol_count 308
_Distance_constraint_stats_list.Viol_total 386.379
_Distance_constraint_stats_list.Viol_max 1.016
_Distance_constraint_stats_list.Viol_rms 0.0762
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0158
_Distance_constraint_stats_list.Viol_average_violations_only 0.1254
_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 4.632 0.718 4 4 "[ **+. -1]"
1 3 C 6.783 0.718 4 4 "[ **+. -1]"
1 4 G 4.226 0.419 5 0 "[ . 1]"
1 5 G 2.218 0.226 3 0 "[ . 1]"
1 6 C 6.525 1.016 8 6 "[ -*** +*1]"
1 7 U 9.280 1.016 8 6 "[ -*** +*1]"
1 8 A 6.566 0.327 6 0 "[ . 1]"
1 9 C 4.794 0.195 7 0 "[ . 1]"
1 10 G 4.862 0.195 7 0 "[ . 1]"
1 11 A 0.587 0.080 6 0 "[ . 1]"
1 12 A 2.288 0.293 3 0 "[ . 1]"
1 13 C 3.517 0.293 3 0 "[ . 1]"
1 14 C 8.591 1.000 3 7 "[**+*.* -*1]"
1 15 G 6.490 1.000 3 7 "[**+*.* -*1]"
1 16 A 0.112 0.028 10 0 "[ . 1]"
1 17 G 0.084 0.028 10 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 3.761 3.396 3.963 . 0 0 "[ . 1]" 1
2 1 1 C H2' 1 1 C H3' 3.000 . 3.000 2.405 2.400 2.410 . 0 0 "[ . 1]" 1
3 1 1 C H1' 1 1 C H6 4.400 2.200 4.400 3.586 3.525 3.679 . 0 0 "[ . 1]" 1
4 1 1 C H1' 1 1 C H2' 3.000 . 3.000 2.792 2.779 2.805 . 0 0 "[ . 1]" 1
5 1 1 C H2' 1 1 C H5 7.000 3.000 7.000 5.273 5.025 5.416 . 0 0 "[ . 1]" 1
6 1 1 C H1' 1 1 C H3' 5.000 3.000 5.000 3.867 3.855 3.877 . 0 0 "[ . 1]" 1
7 1 1 C H3' 1 1 C H5 6.000 3.000 6.000 4.542 4.331 4.742 . 0 0 "[ . 1]" 1
8 1 1 C H3' 1 1 C H6 5.000 . 5.000 2.664 2.232 2.959 . 0 0 "[ . 1]" 1
9 1 1 C H1' 1 1 C H4' 5.000 2.500 5.000 3.456 3.403 3.502 . 0 0 "[ . 1]" 1
10 1 1 C H4' 1 1 C H6 5.000 3.000 5.000 3.938 3.865 3.987 . 0 0 "[ . 1]" 1
11 1 1 C H5 1 1 C H6 3.000 . 3.000 2.438 2.437 2.440 . 0 0 "[ . 1]" 1
12 1 1 C H2' 1 2 U H1' 5.000 3.000 5.000 4.252 3.830 4.688 . 0 0 "[ . 1]" 1
13 1 1 C H6 1 2 U H6 6.000 3.000 6.000 5.366 4.579 5.762 . 0 0 "[ . 1]" 1
14 1 1 C H1' 1 2 U H6 6.000 3.000 6.000 5.167 4.998 5.459 . 0 0 "[ . 1]" 1
15 1 1 C H3' 1 2 U H6 5.000 . 5.000 3.409 2.970 3.900 . 0 0 "[ . 1]" 1
16 1 1 C H2' 1 2 U H6 3.000 . 3.000 2.397 2.253 2.710 . 0 0 "[ . 1]" 1
17 1 1 C H5 1 2 U H5 6.000 3.000 6.000 4.528 3.879 5.326 . 0 0 "[ . 1]" 1
18 1 2 U H1' 1 2 U H3' 5.000 3.000 5.000 3.863 3.844 3.878 . 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 5.370 5.342 5.389 . 0 0 "[ . 1]" 1
21 1 2 U H1' 1 2 U H6 4.200 2.200 4.200 3.652 3.614 3.679 . 0 0 "[ . 1]" 1
22 1 2 U H2' 1 2 U H6 5.000 3.000 5.000 3.560 3.420 3.694 . 0 0 "[ . 1]" 1
23 1 2 U H1' 1 2 U H2' 3.000 . 3.000 2.790 2.771 2.800 . 0 0 "[ . 1]" 1
24 1 2 U H3' 1 2 U H6 5.000 . 5.000 2.357 2.246 2.575 . 0 0 "[ . 1]" 1
25 1 2 U H2' 1 2 U H3' 3.000 . 3.000 2.408 2.399 2.416 . 0 0 "[ . 1]" 1
26 1 2 U H2' 1 3 C H5 6.000 3.000 6.000 3.799 3.160 4.383 . 0 0 "[ . 1]" 1
27 1 2 U H3' 1 3 C H6 5.000 . 5.000 3.524 3.252 3.968 . 0 0 "[ . 1]" 1
28 1 2 U H2' 1 3 C H1' 5.000 3.000 5.000 3.606 3.364 4.285 . 0 0 "[ . 1]" 1
29 1 2 U H2' 1 3 C H3' 4.000 . 4.000 4.463 4.202 4.718 0.718 4 4 "[ **+. -1]" 1
30 1 2 U H5 1 3 C H5 6.000 3.000 6.000 4.628 3.951 5.837 . 0 0 "[ . 1]" 1
31 1 2 U H6 1 3 C H6 6.000 3.000 6.000 5.196 4.769 5.596 . 0 0 "[ . 1]" 1
32 1 2 U H1' 1 3 C H6 6.000 3.000 6.000 5.473 5.193 5.742 . 0 0 "[ . 1]" 1
33 1 2 U H2' 1 3 C H6 3.000 . 3.000 2.696 2.410 2.979 . 0 0 "[ . 1]" 1
34 1 2 U H6 1 3 C H5 6.000 3.000 6.000 4.460 3.855 5.606 . 0 0 "[ . 1]" 1
35 1 3 C H1' 1 3 C H3' 5.000 3.000 5.000 3.871 3.851 3.902 . 0 0 "[ . 1]" 1
36 1 3 C H1' 1 3 C H6 4.200 2.200 4.200 3.676 3.657 3.683 . 0 0 "[ . 1]" 1
37 1 3 C H5 1 3 C H6 3.000 . 3.000 2.437 2.435 2.439 . 0 0 "[ . 1]" 1
38 1 3 C H2' 1 3 C H6 5.000 3.000 5.000 3.440 3.347 3.568 . 0 0 "[ . 1]" 1
39 1 3 C H1' 1 3 C H2' 3.000 . 3.000 2.792 2.779 2.822 . 0 0 "[ . 1]" 1
40 1 3 C H3' 1 3 C H6 5.000 . 5.000 2.243 2.136 2.360 . 0 0 "[ . 1]" 1
41 1 3 C H2' 1 3 C H3' 3.000 . 3.000 2.406 2.395 2.418 . 0 0 "[ . 1]" 1
42 1 3 C H2' 1 4 G H8 3.000 . 3.000 2.628 2.367 2.816 . 0 0 "[ . 1]" 1
43 1 3 C H3' 1 4 G H8 5.000 . 5.000 3.435 3.077 4.117 . 0 0 "[ . 1]" 1
44 1 3 C H2' 1 4 G H1' 4.000 . 4.000 4.179 3.714 4.419 0.419 5 0 "[ . 1]" 1
45 1 3 C H2' 1 4 G H3' 5.000 3.000 5.000 4.675 4.122 4.914 . 0 0 "[ . 1]" 1
46 1 3 C H1' 1 4 G H8 5.500 2.500 5.500 5.379 5.152 5.520 0.020 5 0 "[ . 1]" 1
47 1 3 C H6 1 4 G H8 6.000 3.000 6.000 4.968 4.197 5.834 . 0 0 "[ . 1]" 1
48 1 3 C H1' 1 16 A H2 6.000 3.000 6.000 5.093 4.597 5.729 . 0 0 "[ . 1]" 1
49 1 4 G H1' 1 4 G H3' 5.000 3.000 5.000 3.870 3.843 3.886 . 0 0 "[ . 1]" 1
50 1 4 G H1' 1 4 G H8 4.200 2.200 4.200 3.818 3.794 3.837 . 0 0 "[ . 1]" 1
51 1 4 G H1' 1 4 G H2' 3.000 . 3.000 2.789 2.773 2.833 . 0 0 "[ . 1]" 1
52 1 4 G H3' 1 4 G H8 . . 4.000 2.503 2.379 2.685 . 0 0 "[ . 1]" 1
53 1 4 G H2' 1 4 G H8 5.000 3.000 5.000 3.686 3.577 3.772 . 0 0 "[ . 1]" 1
54 1 4 G H2' 1 4 G H3' 3.000 . 3.000 2.414 2.407 2.422 . 0 0 "[ . 1]" 1
55 1 4 G H2' 1 5 G H1' 5.000 3.000 5.000 3.707 3.513 3.918 . 0 0 "[ . 1]" 1
56 1 4 G H2' 1 5 G H3' 3.500 . 3.500 3.707 3.676 3.726 0.226 3 0 "[ . 1]" 1
57 1 4 G H1' 1 5 G H8 6.000 3.000 6.000 4.504 4.284 4.663 . 0 0 "[ . 1]" 1
58 1 4 G H2' 1 5 G H8 3.000 . 3.000 2.015 1.970 2.069 . 0 0 "[ . 1]" 1
59 1 4 G H3' 1 5 G H8 5.000 . 5.000 2.885 2.742 3.179 . 0 0 "[ . 1]" 1
60 1 4 G H8 1 5 G H8 6.000 3.000 6.000 3.903 3.578 4.236 . 0 0 "[ . 1]" 1
61 1 5 G H2' 1 5 G H8 5.000 3.000 5.000 3.862 3.717 4.010 . 0 0 "[ . 1]" 1
62 1 5 G H1' 1 5 G H8 3.400 2.700 4.100 3.753 3.702 3.792 . 0 0 "[ . 1]" 1
63 1 5 G H1' 1 5 G H3' 5.000 3.000 5.000 3.818 3.808 3.830 . 0 0 "[ . 1]" 1
64 1 5 G H3' 1 5 G H8 5.000 . 5.000 2.808 2.586 3.067 . 0 0 "[ . 1]" 1
65 1 5 G H1' 1 5 G H2' 3.000 . 3.000 2.817 2.803 2.830 . 0 0 "[ . 1]" 1
66 1 5 G H3' 1 6 C H5 6.000 3.000 6.000 3.340 2.997 3.968 0.003 8 0 "[ . 1]" 1
67 1 5 G H3' 1 6 C H6 5.000 . 5.000 3.005 2.618 3.368 . 0 0 "[ . 1]" 1
68 1 5 G H8 1 6 C H6 6.000 3.000 6.000 4.742 4.342 5.459 . 0 0 "[ . 1]" 1
69 1 5 G H1' 1 6 C H6 6.000 3.000 6.000 5.343 4.945 5.812 . 0 0 "[ . 1]" 1
70 1 5 G H2' 1 6 C H6 3.000 . 3.000 2.648 2.240 3.099 0.099 2 0 "[ . 1]" 1
71 1 5 G H8 1 6 C H5 5.000 . 5.000 3.989 3.302 4.947 . 0 0 "[ . 1]" 1
72 1 6 C H1' 1 6 C H6 4.000 . 4.000 3.629 3.550 3.673 . 0 0 "[ . 1]" 1
73 1 6 C H5 1 6 C H6 3.000 . 3.000 2.438 2.435 2.440 . 0 0 "[ . 1]" 1
74 1 6 C H3' 1 6 C H6 5.000 . 5.000 2.602 2.243 3.183 . 0 0 "[ . 1]" 1
75 1 6 C H1' 1 7 U H6 5.000 3.000 5.000 5.050 5.022 5.071 0.071 3 0 "[ . 1]" 1
76 1 6 C H2' 1 7 U H6 4.000 . 4.000 2.655 2.351 2.888 . 0 0 "[ . 1]" 1
77 1 6 C H3' 1 7 U H6 5.000 3.000 5.000 3.192 2.939 3.538 0.061 1 0 "[ . 1]" 1
78 1 6 C H6 1 7 U H6 5.000 3.000 5.000 3.987 3.702 4.227 . 0 0 "[ . 1]" 1
79 1 6 C H5 1 7 U H5 5.000 3.000 5.000 3.219 2.982 3.721 0.018 5 0 "[ . 1]" 1
80 1 6 C H5 1 7 U H6 5.000 3.000 5.000 4.485 4.047 5.032 0.032 10 0 "[ . 1]" 1
81 1 6 C H2' 1 7 U H5 4.000 . 4.000 4.556 3.941 5.016 1.016 8 6 "[ -*** +*1]" 1
82 1 6 C H3' 1 7 U H5 5.000 3.000 5.000 4.223 3.172 5.003 0.003 9 0 "[ . 1]" 1
83 1 7 U H1' 1 7 U H6 5.000 2.500 5.000 3.534 3.429 3.641 . 0 0 "[ . 1]" 1
84 1 7 U H1' 1 7 U H2' 3.200 . 3.200 2.810 2.783 2.842 . 0 0 "[ . 1]" 1
85 1 7 U H2' 1 7 U H6 4.000 . 4.000 3.786 3.381 4.074 0.074 5 0 "[ . 1]" 1
86 1 7 U H3' 1 7 U H6 4.000 . 4.000 2.843 2.290 3.195 . 0 0 "[ . 1]" 1
87 1 7 U H5 1 7 U H6 3.000 . 3.000 2.409 2.407 2.413 . 0 0 "[ . 1]" 1
88 1 7 U H1' 1 8 A H8 6.000 4.000 6.000 4.757 4.509 5.156 . 0 0 "[ . 1]" 1
89 1 7 U H2' 1 8 A H8 5.000 3.000 5.000 4.211 4.026 4.966 . 0 0 "[ . 1]" 1
90 1 7 U H6 1 8 A H8 6.000 3.000 6.000 6.100 6.062 6.164 0.164 3 0 "[ . 1]" 1
91 1 7 U H3' 1 8 A H8 5.000 . 5.000 4.119 3.968 4.617 . 0 0 "[ . 1]" 1
92 1 7 U H2' 1 9 C H5 3.000 . 3.000 2.423 2.294 2.607 . 0 0 "[ . 1]" 1
93 1 7 U H1' 1 9 C H5 5.000 4.500 5.000 4.473 4.406 4.621 0.094 3 0 "[ . 1]" 1
94 1 8 A H5' 1 8 A H8 6.000 3.000 6.000 3.888 2.986 4.111 0.014 6 0 "[ . 1]" 1
95 1 8 A H5'' 1 8 A H8 6.000 3.000 6.000 3.044 2.875 4.318 0.125 2 0 "[ . 1]" 1
96 1 8 A H1' 1 8 A H8 4.000 . 4.000 3.742 3.719 3.767 . 0 0 "[ . 1]" 1
97 1 8 A H1' 1 8 A H4' 4.000 . 4.000 3.560 3.364 3.648 . 0 0 "[ . 1]" 1
98 1 8 A H4' 1 8 A H8 4.000 . 4.000 4.214 4.145 4.327 0.327 6 0 "[ . 1]" 1
99 1 8 A H1' 1 8 A H2' 4.000 . 4.000 3.043 3.035 3.055 . 0 0 "[ . 1]" 1
100 1 8 A H2' 1 8 A H8 3.200 . 3.200 3.250 3.175 3.313 0.113 8 0 "[ . 1]" 1
101 1 8 A H1' 1 8 A H3' 2.500 2.500 5.000 3.949 3.924 3.978 . 0 0 "[ . 1]" 1
102 1 8 A H3' 1 8 A H8 5.000 . 5.000 4.603 4.494 4.661 . 0 0 "[ . 1]" 1
103 1 8 A H3' 1 9 C H5 4.000 . 4.000 3.231 3.002 3.981 . 0 0 "[ . 1]" 1
104 1 8 A H3' 1 9 C H6 3.000 . 3.000 2.367 2.181 3.187 0.187 6 0 "[ . 1]" 1
105 1 8 A H8 1 9 C H5 6.000 3.800 6.000 4.797 4.696 5.067 . 0 0 "[ . 1]" 1
106 1 8 A H8 1 9 C H6 6.000 3.000 6.000 6.015 5.926 6.062 0.062 4 0 "[ . 1]" 1
107 1 8 A H1' 1 9 C H6 6.000 3.000 6.000 6.055 5.870 6.153 0.153 4 0 "[ . 1]" 1
108 1 8 A H2' 1 9 C H6 4.000 . 4.000 3.663 3.252 3.990 . 0 0 "[ . 1]" 1
109 1 8 A H2' 1 9 C H5 5.000 . 5.000 3.839 3.530 4.087 . 0 0 "[ . 1]" 1
110 1 9 C H3' 1 9 C H4' 5.000 . 5.000 2.625 2.612 2.640 . 0 0 "[ . 1]" 1
111 1 9 C H3' 1 9 C H6 5.000 . 5.000 4.441 4.335 4.561 . 0 0 "[ . 1]" 1
112 1 9 C H4' 1 9 C H6 5.000 2.500 5.000 3.887 3.847 3.947 . 0 0 "[ . 1]" 1
113 1 9 C H5 1 9 C H6 3.000 . 3.000 2.437 2.434 2.440 . 0 0 "[ . 1]" 1
114 1 9 C H1' 1 9 C H5 6.000 . 6.000 5.356 5.343 5.381 . 0 0 "[ . 1]" 1
115 1 9 C H1' 1 9 C H6 4.000 . 4.000 3.632 3.598 3.665 . 0 0 "[ . 1]" 1
116 1 9 C H1' 1 9 C H2' 4.000 . 4.000 3.061 3.057 3.069 . 0 0 "[ . 1]" 1
117 1 9 C H2' 1 9 C H6 3.000 . 3.000 3.004 2.862 3.065 0.065 5 0 "[ . 1]" 1
118 1 9 C H1' 1 9 C H3' 3.330 3.030 4.030 3.912 3.876 3.924 . 0 0 "[ . 1]" 1
119 1 9 C H5' 1 9 C H5'' 3.000 . 3.000 1.773 1.772 1.774 0.028 8 0 "[ . 1]" 1
120 1 9 C H4' 1 10 G H5'' 5.000 3.000 5.000 3.833 3.648 3.988 . 0 0 "[ . 1]" 1
121 1 9 C H4' 1 10 G H5' 4.000 . 4.000 2.164 1.951 2.330 0.049 6 0 "[ . 1]" 1
122 1 9 C H4' 1 10 G H3' 5.000 3.000 5.000 3.173 3.043 3.379 . 0 0 "[ . 1]" 1
123 1 9 C H4' 1 10 G H8 4.000 3.000 4.000 4.154 4.036 4.195 0.195 7 0 "[ . 1]" 1
124 1 9 C H3' 1 10 G H5' 5.000 3.000 5.000 2.949 2.827 2.996 0.173 6 0 "[ . 1]" 1
125 1 9 C H1' 1 10 G H3' 5.000 4.500 5.000 5.025 4.878 5.129 0.129 6 0 "[ . 1]" 1
126 1 10 G H5' 1 10 G H5'' 3.000 . 3.000 1.775 1.767 1.778 0.033 6 0 "[ . 1]" 1
127 1 10 G H1' 1 10 G H4' 4.000 . 4.000 3.278 3.214 3.361 . 0 0 "[ . 1]" 1
128 1 10 G H1' 1 10 G H8 2.400 2.100 2.900 2.558 2.541 2.582 . 0 0 "[ . 1]" 1
129 1 10 G H1' 1 10 G H2' 4.000 . 4.000 2.829 2.798 2.848 . 0 0 "[ . 1]" 1
130 1 10 G H2' 1 10 G H8 5.000 3.000 5.000 4.458 4.429 4.492 . 0 0 "[ . 1]" 1
131 1 10 G H3' 1 10 G H8 6.000 3.000 6.000 5.294 5.203 5.353 . 0 0 "[ . 1]" 1
132 1 10 G H4' 1 10 G H8 6.000 3.000 6.000 5.352 5.299 5.418 . 0 0 "[ . 1]" 1
133 1 10 G H5' 1 10 G H8 5.000 3.000 5.000 5.118 5.094 5.133 0.133 6 0 "[ . 1]" 1
134 1 10 G H1' 1 11 A H8 6.000 4.000 6.000 5.580 5.341 5.920 . 0 0 "[ . 1]" 1
135 1 10 G H8 1 11 A H8 6.000 3.000 6.000 6.042 5.992 6.080 0.080 6 0 "[ . 1]" 1
136 1 10 G H8 1 12 A H8 6.000 3.000 6.000 4.658 3.983 5.672 . 0 0 "[ . 1]" 1
137 1 10 G H1' 1 12 A H8 6.000 3.000 6.000 3.916 3.208 5.228 . 0 0 "[ . 1]" 1
138 1 10 G H3' 1 11 A H8 5.000 . 5.000 4.381 3.933 4.918 . 0 0 "[ . 1]" 1
139 1 10 G H2' 1 11 A H8 4.000 . 4.000 3.245 2.839 3.829 . 0 0 "[ . 1]" 1
140 1 10 G H2' 1 12 A H1' 5.000 3.000 5.000 4.544 3.237 5.075 0.075 3 0 "[ . 1]" 1
141 1 10 G H2' 1 12 A H8 4.000 . 4.000 3.368 2.724 4.044 0.044 9 0 "[ . 1]" 1
142 1 10 G H1' 1 12 A H1' 5.000 . 5.000 2.541 2.104 3.195 . 0 0 "[ . 1]" 1
143 1 10 G H8 1 12 A H1' 5.000 3.000 5.000 3.039 2.936 3.319 0.064 6 0 "[ . 1]" 1
144 1 11 A H1' 1 11 A H8 4.000 . 4.000 3.633 3.529 3.788 . 0 0 "[ . 1]" 1
145 1 11 A H1' 1 11 A H2' 4.000 . 4.000 3.067 3.051 3.081 . 0 0 "[ . 1]" 1
146 1 11 A H1' 1 11 A H4' 4.000 2.500 4.000 3.538 3.354 3.680 . 0 0 "[ . 1]" 1
147 1 11 A H3' 1 11 A H8 5.500 2.500 5.500 5.136 4.955 5.270 . 0 0 "[ . 1]" 1
148 1 11 A H2' 1 11 A H8 4.000 . 4.000 3.671 3.196 3.942 . 0 0 "[ . 1]" 1
149 1 11 A H5' 1 11 A H8 4.500 2.500 4.500 4.090 3.688 4.516 0.016 5 0 "[ . 1]" 1
150 1 11 A H5'' 1 11 A H8 4.500 2.500 4.500 2.834 2.472 3.270 0.028 9 0 "[ . 1]" 1
151 1 11 A H1' 1 12 A H8 3.000 . 3.000 2.441 2.096 2.848 . 0 0 "[ . 1]" 1
152 1 11 A H2' 1 12 A H8 5.000 3.000 5.000 4.900 4.724 5.040 0.040 3 0 "[ . 1]" 1
153 1 11 A H8 1 12 A H8 5.000 3.000 5.000 3.980 3.111 4.947 . 0 0 "[ . 1]" 1
154 1 12 A H1' 1 12 A H8 5.000 2.500 5.000 3.605 3.489 3.689 . 0 0 "[ . 1]" 1
155 1 12 A H1' 1 12 A H2' 6.000 . 6.000 2.762 2.742 2.800 . 0 0 "[ . 1]" 1
156 1 12 A H2' 1 12 A H8 6.000 . 6.000 4.257 4.175 4.402 . 0 0 "[ . 1]" 1
157 1 12 A H3' 1 12 A H8 6.000 . 6.000 3.249 2.877 3.687 . 0 0 "[ . 1]" 1
158 1 12 A H4' 1 12 A H8 5.000 . 5.000 4.198 4.093 4.389 . 0 0 "[ . 1]" 1
159 1 12 A H5' 1 12 A H8 5.000 . 5.000 3.247 2.068 3.953 . 0 0 "[ . 1]" 1
160 1 12 A H2' 1 13 C H6 3.000 . 3.000 2.057 1.986 2.129 . 0 0 "[ . 1]" 1
161 1 12 A H3' 1 13 C H6 3.000 . 3.000 2.729 2.374 2.927 . 0 0 "[ . 1]" 1
162 1 12 A H1' 1 13 C H6 6.000 3.000 6.000 4.694 4.653 4.747 . 0 0 "[ . 1]" 1
163 1 12 A H8 1 13 C H5 5.000 . 5.000 4.147 3.729 4.583 . 0 0 "[ . 1]" 1
164 1 12 A H8 1 13 C H6 5.000 2.500 5.000 5.058 5.032 5.079 0.079 1 0 "[ . 1]" 1
165 1 7 U H1' 1 12 A H2 5.000 3.000 5.000 5.038 5.005 5.070 0.070 4 0 "[ . 1]" 1
166 1 12 A H2 1 13 C H1' 4.000 . 4.000 3.384 2.684 3.913 . 0 0 "[ . 1]" 1
167 1 12 A H3' 1 13 C H5 3.000 . 3.000 2.910 2.418 3.293 0.293 3 0 "[ . 1]" 1
168 1 12 A H2' 1 13 C H5 4.000 . 4.000 3.675 3.566 3.773 . 0 0 "[ . 1]" 1
169 1 12 A H2 1 13 C H6 5.000 3.000 5.000 4.832 4.354 5.013 0.013 5 0 "[ . 1]" 1
170 1 13 C H1' 1 13 C H6 3.700 3.200 4.500 3.505 3.483 3.535 . 0 0 "[ . 1]" 1
171 1 13 C H1' 1 13 C H2' 3.000 . 3.000 2.748 2.731 2.765 . 0 0 "[ . 1]" 1
172 1 13 C H2' 1 13 C H6 5.000 3.000 5.000 4.069 3.989 4.132 . 0 0 "[ . 1]" 1
173 1 13 C H1' 1 13 C H3' 5.000 3.000 5.000 3.800 3.775 3.835 . 0 0 "[ . 1]" 1
174 1 13 C H3' 1 13 C H6 5.000 . 5.000 2.880 2.807 2.987 . 0 0 "[ . 1]" 1
175 1 13 C H1' 1 13 C H4' 5.500 2.500 5.500 3.499 3.444 3.552 . 0 0 "[ . 1]" 1
176 1 13 C H1' 1 13 C H5 5.500 2.500 5.500 5.267 5.254 5.282 . 0 0 "[ . 1]" 1
177 1 13 C H5 1 13 C H6 3.000 . 3.000 2.435 2.434 2.437 . 0 0 "[ . 1]" 1
178 1 13 C H3' 1 13 C H5 6.000 3.000 6.000 4.592 4.510 4.733 . 0 0 "[ . 1]" 1
179 1 13 C H6 1 14 C H6 5.000 3.000 5.000 4.349 4.091 4.622 . 0 0 "[ . 1]" 1
180 1 13 C H1' 1 14 C H6 4.000 . 4.000 4.206 4.178 4.234 0.234 10 0 "[ . 1]" 1
181 1 13 C H2' 1 14 C H1' 5.000 3.000 5.000 3.754 3.503 3.993 . 0 0 "[ . 1]" 1
182 1 13 C H2' 1 14 C H5 6.000 3.000 6.000 3.915 3.739 3.986 . 0 0 "[ . 1]" 1
183 1 13 C H2' 1 14 C H6 3.000 . 3.000 1.853 1.821 1.891 . 0 0 "[ . 1]" 1
184 1 13 C H3' 1 14 C H1' 6.000 3.000 6.000 5.840 5.524 6.038 0.038 1 0 "[ . 1]" 1
185 1 13 C H3' 1 14 C H5 6.000 3.000 6.000 3.386 3.192 3.568 . 0 0 "[ . 1]" 1
186 1 13 C H3' 1 14 C H6 5.000 . 5.000 2.691 2.372 2.883 . 0 0 "[ . 1]" 1
187 1 13 C H6 1 14 C H5 6.000 3.000 6.000 3.894 3.457 4.459 . 0 0 "[ . 1]" 1
188 1 13 C H5 1 14 C H5 6.000 3.000 6.000 3.533 3.209 4.163 . 0 0 "[ . 1]" 1
189 1 14 C H1' 1 14 C H3' 5.000 3.000 5.000 3.863 3.834 3.894 . 0 0 "[ . 1]" 1
190 1 14 C H1' 1 14 C H6 4.200 2.200 4.200 3.393 3.371 3.440 . 0 0 "[ . 1]" 1
191 1 14 C H5 1 14 C H6 3.000 . 3.000 2.436 2.433 2.438 . 0 0 "[ . 1]" 1
192 1 14 C H3' 1 14 C H6 5.000 . 5.000 3.430 3.265 3.562 . 0 0 "[ . 1]" 1
193 1 14 C H2' 1 14 C H6 5.000 3.000 5.000 4.162 4.065 4.199 . 0 0 "[ . 1]" 1
194 1 14 C H1' 1 14 C H2' 3.000 . 3.000 2.825 2.798 2.840 . 0 0 "[ . 1]" 1
195 1 14 C H2' 1 14 C H3' 3.000 . 3.000 2.405 2.394 2.417 . 0 0 "[ . 1]" 1
196 1 14 C H2' 1 15 G H3' 4.000 . 4.000 4.630 4.288 5.000 1.000 3 7 "[**+*.* -*1]" 1
197 1 14 C H2' 1 15 G H1' 5.000 3.000 5.000 4.207 3.729 4.938 . 0 0 "[ . 1]" 1
198 1 14 C H2' 1 15 G H8 3.000 . 3.000 2.209 2.134 2.300 . 0 0 "[ . 1]" 1
199 1 14 C H6 1 15 G H8 6.000 3.000 6.000 5.246 5.076 5.423 . 0 0 "[ . 1]" 1
200 1 14 C H3' 1 15 G H8 5.000 . 5.000 2.953 2.640 3.488 . 0 0 "[ . 1]" 1
201 1 14 C H1' 1 15 G H8 5.000 . 5.000 4.921 4.769 5.011 0.011 1 0 "[ . 1]" 1
202 1 14 C H5 1 15 G H8 6.000 3.000 6.000 5.952 5.638 6.041 0.041 7 0 "[ . 1]" 1
203 1 15 G H1' 1 15 G H8 4.200 2.200 4.200 3.719 3.632 3.812 . 0 0 "[ . 1]" 1
204 1 15 G H1' 1 15 G H3' 5.000 3.000 5.000 3.859 3.838 3.880 . 0 0 "[ . 1]" 1
205 1 15 G H3' 1 15 G H8 5.000 . 5.000 3.018 2.665 3.487 . 0 0 "[ . 1]" 1
206 1 15 G H1' 1 15 G H2' 3.000 . 3.000 2.815 2.789 2.862 . 0 0 "[ . 1]" 1
207 1 15 G H2' 1 15 G H3' 3.000 . 3.000 2.408 2.396 2.418 . 0 0 "[ . 1]" 1
208 1 15 G H1' 1 16 A H1' 6.500 3.500 6.500 5.468 4.917 6.140 . 0 0 "[ . 1]" 1
209 1 15 G H1' 1 16 A H8 6.000 3.000 6.000 5.051 4.863 5.225 . 0 0 "[ . 1]" 1
210 1 15 G H2' 1 16 A H1' 5.000 3.000 5.000 4.023 3.428 4.789 . 0 0 "[ . 1]" 1
211 1 15 G H2' 1 16 A H8 3.000 . 3.000 2.318 2.218 2.461 . 0 0 "[ . 1]" 1
212 1 15 G H3' 1 16 A H8 5.000 . 5.000 3.405 2.887 3.816 . 0 0 "[ . 1]" 1
213 1 15 G H8 1 16 A H8 6.000 3.000 6.000 5.349 4.071 6.018 0.018 6 0 "[ . 1]" 1
214 1 16 A H1' 1 16 A H3' 5.000 3.000 5.000 3.869 3.858 3.883 . 0 0 "[ . 1]" 1
215 1 16 A H1' 1 16 A H2 6.000 3.000 6.000 4.673 4.603 4.796 . 0 0 "[ . 1]" 1
216 1 16 A H1' 1 16 A H8 4.200 2.200 4.200 3.764 3.685 3.805 . 0 0 "[ . 1]" 1
217 1 16 A H3' 1 16 A H8 5.000 . 5.000 2.852 2.637 3.233 . 0 0 "[ . 1]" 1
218 1 16 A H2' 1 16 A H8 5.000 3.000 5.000 3.864 3.761 4.055 . 0 0 "[ . 1]" 1
219 1 16 A H1' 1 16 A H2' 3.000 . 3.000 2.802 2.777 2.832 . 0 0 "[ . 1]" 1
220 1 16 A H2' 1 16 A H3' 3.000 . 3.000 2.407 2.402 2.412 . 0 0 "[ . 1]" 1
221 1 16 A H1' 1 17 G H8 6.000 3.000 6.000 5.045 4.859 5.216 . 0 0 "[ . 1]" 1
222 1 16 A H2' 1 17 G H8 3.000 . 3.000 2.335 2.207 2.473 . 0 0 "[ . 1]" 1
223 1 16 A H3' 1 17 G H8 5.000 . 5.000 3.328 2.972 3.533 . 0 0 "[ . 1]" 1
224 1 16 A H2 1 17 G H1' . 3.000 4.000 3.968 3.846 4.028 0.028 10 0 "[ . 1]" 1
225 1 16 A H8 1 17 G H8 6.000 3.000 6.000 4.973 4.320 5.816 . 0 0 "[ . 1]" 1
226 1 16 A H2' 1 17 G H1' 5.000 3.000 5.000 3.828 3.458 4.225 . 0 0 "[ . 1]" 1
227 1 17 G H1' 1 17 G H8 5.000 . 5.000 3.776 3.716 3.805 . 0 0 "[ . 1]" 1
228 1 17 G H1' 1 17 G H2' 3.000 . 3.000 2.825 2.793 2.847 . 0 0 "[ . 1]" 1
229 1 17 G H2' 1 17 G H8 5.000 3.000 5.000 3.756 3.641 3.991 . 0 0 "[ . 1]" 1
230 1 17 G H1' 1 17 G H4' 6.000 3.000 6.000 3.323 3.229 3.445 . 0 0 "[ . 1]" 1
231 1 17 G H4' 1 17 G H8 5.000 3.000 5.000 4.336 4.230 4.419 . 0 0 "[ . 1]" 1
232 1 17 G H2' 1 17 G H3' 3.200 . 3.200 2.399 2.394 2.405 . 0 0 "[ . 1]" 1
233 1 17 G H1' 1 17 G H3' 5.000 3.000 5.000 3.872 3.855 3.880 . 0 0 "[ . 1]" 1
234 1 1 C H42 1 1 C H5 3.000 . 3.000 2.425 2.416 2.432 . 0 0 "[ . 1]" 1
235 1 2 U H3 1 16 A H2 3.000 . 3.000 2.793 2.551 2.965 . 0 0 "[ . 1]" 1
236 1 3 C H41 1 15 G H1 3.000 . 3.000 2.727 2.253 3.020 0.020 7 0 "[ . 1]" 1
237 1 4 G H1 1 14 C H41 3.000 . 3.000 2.780 2.372 3.020 0.020 5 0 "[ . 1]" 1
238 1 4 G H1 1 5 G H1 5.500 . 5.500 4.218 3.835 4.750 . 0 0 "[ . 1]" 1
239 1 4 G H1 1 15 G H1 5.500 . 5.500 4.481 3.923 5.192 . 0 0 "[ . 1]" 1
240 1 9 C H1' 1 10 G H8 4.500 4.500 13.500 6.813 6.648 6.974 . 0 0 "[ . 1]" 1
241 1 9 C H2' 1 10 G H8 4.500 4.500 13.500 7.028 6.727 7.300 . 0 0 "[ . 1]" 1
242 1 7 U H2' 1 9 C H6 4.500 4.500 13.500 4.538 4.465 4.756 0.035 7 0 "[ . 1]" 1
243 1 9 C H1' 1 11 A H8 4.500 4.500 13.500 5.857 5.384 6.823 . 0 0 "[ . 1]" 1
244 1 7 U H2' 1 11 A H2' 4.500 4.500 13.500 12.803 12.008 13.515 0.015 1 0 "[ . 1]" 1
245 1 7 U H2' 1 8 A H2' 4.500 4.500 13.500 4.425 4.378 4.643 0.122 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 47
_Distance_constraint_stats_list.Viol_total 14.623
_Distance_constraint_stats_list.Viol_max 0.070
_Distance_constraint_stats_list.Viol_rms 0.0139
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0052
_Distance_constraint_stats_list.Viol_average_violations_only 0.0311
_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 0.343 0.050 5 0 "[ . 1]"
1 2 U 0.025 0.015 3 0 "[ . 1]"
1 3 C 0.318 0.059 5 0 "[ . 1]"
1 4 G 0.552 0.070 5 0 "[ . 1]"
1 5 G 0.225 0.034 9 0 "[ . 1]"
1 13 C 0.225 0.034 9 0 "[ . 1]"
1 14 C 0.552 0.070 5 0 "[ . 1]"
1 15 G 0.318 0.059 5 0 "[ . 1]"
1 16 A 0.025 0.015 3 0 "[ . 1]"
1 17 G 0.343 0.050 5 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 1.940 1.858 2.039 . 0 0 "[ . 1]" 2
2 1 1 C N3 1 17 G N1 2.910 2.660 3.160 2.915 2.853 3.011 . 0 0 "[ . 1]" 2
3 1 1 C O2 1 17 G H22 1.980 . 2.180 2.015 1.881 2.189 0.009 7 0 "[ . 1]" 2
4 1 1 C O2 1 17 G N2 2.900 2.650 3.150 2.981 2.884 3.160 0.010 4 0 "[ . 1]" 2
5 1 1 C H41 1 17 G O6 1.670 . 1.870 1.902 1.870 1.920 0.050 5 0 "[ . 1]" 2
6 1 1 C N4 1 17 G O6 2.900 2.650 3.150 2.868 2.822 2.898 . 0 0 "[ . 1]" 2
7 1 2 U H3 1 16 A N1 1.850 . 2.050 1.961 1.911 1.997 . 0 0 "[ . 1]" 2
8 1 2 U N3 1 16 A N1 2.950 2.700 3.200 2.955 2.910 2.992 . 0 0 "[ . 1]" 2
9 1 2 U O4 1 16 A N6 2.900 2.650 3.150 2.863 2.784 2.903 . 0 0 "[ . 1]" 2
10 1 2 U O4 1 16 A H61 1.780 . 1.980 1.921 1.839 1.995 0.015 3 0 "[ . 1]" 2
11 1 3 C N3 1 15 G H1 1.850 . 2.050 1.979 1.879 2.079 0.029 3 0 "[ . 1]" 2
12 1 3 C N3 1 15 G N1 2.910 2.660 3.160 2.905 2.857 2.947 . 0 0 "[ . 1]" 2
13 1 3 C O2 1 15 G H22 1.980 . 2.180 1.920 1.797 2.054 . 0 0 "[ . 1]" 2
14 1 3 C O2 1 15 G N2 2.900 2.650 3.150 2.871 2.764 2.968 . 0 0 "[ . 1]" 2
15 1 3 C H41 1 15 G O6 1.670 . 1.870 1.897 1.867 1.929 0.059 5 0 "[ . 1]" 2
16 1 3 C N4 1 15 G O6 2.900 2.650 3.150 2.872 2.831 2.894 . 0 0 "[ . 1]" 2
17 1 4 G H1 1 14 C N3 1.850 . 2.050 1.876 1.814 1.954 . 0 0 "[ . 1]" 2
18 1 4 G N1 1 14 C N3 2.910 2.660 3.160 2.827 2.776 2.892 . 0 0 "[ . 1]" 2
19 1 4 G H22 1 14 C O2 1.980 . 2.180 2.088 1.869 2.187 0.007 8 0 "[ . 1]" 2
20 1 4 G N2 1 14 C O2 2.900 2.650 3.150 2.954 2.853 3.034 . 0 0 "[ . 1]" 2
21 1 4 G O6 1 14 C H41 1.670 . 1.870 1.925 1.911 1.940 0.070 5 0 "[ . 1]" 2
22 1 4 G O6 1 14 C N4 2.900 2.650 3.150 2.758 2.697 2.806 . 0 0 "[ . 1]" 2
23 1 5 G H1 1 13 C N3 1.850 . 2.050 1.947 1.887 2.014 . 0 0 "[ . 1]" 2
24 1 5 G N1 1 13 C N3 2.910 2.660 3.160 2.943 2.896 3.006 . 0 0 "[ . 1]" 2
25 1 5 G H22 1 13 C O2 1.980 . 2.180 2.092 1.982 2.188 0.008 5 0 "[ . 1]" 2
26 1 5 G N2 1 13 C O2 2.900 2.650 3.150 3.025 2.947 3.119 . 0 0 "[ . 1]" 2
27 1 5 G O6 1 13 C H41 1.670 . 1.870 1.891 1.871 1.904 0.034 9 0 "[ . 1]" 2
28 1 5 G O6 1 13 C N4 2.900 2.650 3.150 2.869 2.836 2.902 . 0 0 "[ . 1]" 2
stop_
save_
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