NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
383018 |
1ju7   |
5170 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ju7
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 220
_Distance_constraint_stats_list.Viol_count 501
_Distance_constraint_stats_list.Viol_total 392.114
_Distance_constraint_stats_list.Viol_max 1.090
_Distance_constraint_stats_list.Viol_rms 0.0832
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0178
_Distance_constraint_stats_list.Viol_average_violations_only 0.0783
_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 8 G 0.540 0.051 7 0 "[ . 1]"
1 9 G 1.993 0.174 7 0 "[ . 1]"
1 10 C 0.782 0.041 2 0 "[ . 1]"
1 11 C 1.217 0.087 4 0 "[ . 1]"
1 12 C 1.282 0.087 4 0 "[ . 1]"
1 13 U 4.055 0.152 2 0 "[ . 1]"
1 14 U 3.736 0.125 1 0 "[ . 1]"
1 15 U 3.838 0.211 10 0 "[ . 1]"
1 16 U 4.320 0.211 10 0 "[ . 1]"
1 17 C 1.959 0.095 5 0 "[ . 1]"
1 18 A 22.643 1.090 7 10 [*****-+***]
1 19 G 18.919 1.090 7 10 [*****-+***]
1 20 G 1.068 0.099 7 0 "[ . 1]"
1 21 G 3.428 0.174 7 0 "[ . 1]"
1 22 C 2.738 0.130 7 0 "[ . 1]"
1 23 C 1.479 0.130 7 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 8 G H1' 1 8 G H5'' 3.900 . 6.000 5.024 4.787 5.287 . 0 0 "[ . 1]" 1
2 1 8 G H1' 1 8 G H8 3.400 . 5.000 3.838 3.769 3.914 . 0 0 "[ . 1]" 1
3 1 8 G H2' 1 8 G H8 3.400 . 5.000 3.353 2.493 3.721 . 0 0 "[ . 1]" 1
4 1 8 G H3' 1 8 G H8 3.900 . 6.000 3.399 2.806 4.365 . 0 0 "[ . 1]" 1
5 1 8 G H4' 1 8 G H8 3.900 . 6.000 4.623 4.328 4.951 . 0 0 "[ . 1]" 1
6 1 8 G H5' 1 8 G H8 3.400 . 5.000 4.270 3.392 4.998 . 0 0 "[ . 1]" 1
7 1 8 G H5'' 1 8 G H8 3.900 . 6.000 4.402 3.335 5.463 . 0 0 "[ . 1]" 1
8 1 8 G H1' 1 9 G H8 3.400 . 5.000 4.976 4.603 5.051 0.051 7 0 "[ . 1]" 1
9 1 8 G H2' 1 9 G H8 2.900 . 4.000 2.533 2.251 3.114 . 0 0 "[ . 1]" 1
10 1 8 G H3' 1 9 G H8 3.400 . 5.000 4.148 3.381 4.824 . 0 0 "[ . 1]" 1
11 1 8 G H8 1 9 G H8 3.400 . 5.000 4.767 3.626 5.048 0.048 1 0 "[ . 1]" 1
12 1 8 G H2' 1 9 G H1' 3.900 . 6.000 5.581 5.100 5.899 . 0 0 "[ . 1]" 1
13 1 8 G H1' 1 9 G H5'' 3.900 . 6.000 5.977 5.811 6.051 0.051 5 0 "[ . 1]" 1
14 1 8 G H1 1 23 C H42 2.900 . 4.000 3.949 3.738 4.021 0.021 7 0 "[ . 1]" 1
15 1 9 G H1' 1 9 G H8 3.900 . 6.000 3.795 3.711 3.862 . 0 0 "[ . 1]" 1
16 1 9 G H2' 1 9 G H8 2.900 . 4.000 3.671 3.506 3.923 . 0 0 "[ . 1]" 1
17 1 9 G H3' 1 9 G H8 3.400 . 5.000 3.362 2.817 4.035 . 0 0 "[ . 1]" 1
18 1 9 G H4' 1 9 G H8 3.400 . 5.000 4.441 4.319 4.634 . 0 0 "[ . 1]" 1
19 1 9 G H5'' 1 9 G H8 3.400 . 5.000 3.532 2.633 4.454 . 0 0 "[ . 1]" 1
20 1 9 G H1' 1 10 C H6 3.900 . 6.000 5.395 5.159 5.611 . 0 0 "[ . 1]" 1
21 1 9 G H2' 1 10 C H6 2.900 . 4.000 2.756 2.677 2.849 . 0 0 "[ . 1]" 1
22 1 9 G H3' 1 10 C H6 3.400 . 5.000 4.065 3.750 4.258 . 0 0 "[ . 1]" 1
23 1 9 G H2' 1 10 C H5 3.400 . 5.000 3.833 3.410 4.112 . 0 0 "[ . 1]" 1
24 1 9 G H3' 1 10 C H5 3.400 . 5.000 4.845 4.181 5.041 0.041 2 0 "[ . 1]" 1
25 1 9 G H1' 1 9 G H5'' 3.900 . 6.000 4.915 4.636 5.255 . 0 0 "[ . 1]" 1
26 1 9 G H2' 1 10 C H1' 3.400 . 5.000 4.501 4.191 4.990 . 0 0 "[ . 1]" 1
27 1 9 G H8 1 10 C H5 3.400 . 5.000 4.960 4.751 5.021 0.021 4 0 "[ . 1]" 1
28 1 9 G H1 1 21 G H1' 4.400 . 7.000 7.103 7.049 7.174 0.174 7 0 "[ . 1]" 1
29 1 9 G H1 1 22 C H1' 3.900 . 6.000 5.188 5.008 5.617 . 0 0 "[ . 1]" 1
30 1 9 G H1 1 22 C H5 3.900 . 6.000 5.041 4.967 5.106 . 0 0 "[ . 1]" 1
31 1 9 G H1 1 22 C H42 2.900 . 4.000 4.015 3.876 4.044 0.044 8 0 "[ . 1]" 1
32 1 9 G H1 1 23 C H42 3.900 . 6.000 5.179 3.904 6.043 0.043 7 0 "[ . 1]" 1
33 1 10 C H1' 1 10 C H5 3.900 . 6.000 5.417 5.399 5.431 . 0 0 "[ . 1]" 1
34 1 10 C H1' 1 10 C H6 3.900 . 6.000 3.691 3.663 3.713 . 0 0 "[ . 1]" 1
35 1 10 C H2' 1 10 C H6 2.900 . 4.000 3.367 3.219 3.524 . 0 0 "[ . 1]" 1
36 1 10 C H3' 1 10 C H6 3.400 . 5.000 2.788 2.683 3.014 . 0 0 "[ . 1]" 1
37 1 10 C H4' 1 10 C H6 3.900 . 6.000 4.230 4.176 4.310 . 0 0 "[ . 1]" 1
38 1 10 C H5' 1 10 C H6 3.400 . 5.000 4.297 4.025 4.401 . 0 0 "[ . 1]" 1
39 1 10 C H5'' 1 10 C H6 3.400 . 5.000 3.035 2.630 4.270 . 0 0 "[ . 1]" 1
40 1 10 C H1' 1 11 C H6 3.400 . 5.000 4.992 4.830 5.037 0.037 10 0 "[ . 1]" 1
41 1 10 C H2' 1 11 C H6 3.400 . 5.000 2.471 2.424 2.505 . 0 0 "[ . 1]" 1
42 1 10 C H3' 1 11 C H6 3.400 . 5.000 4.103 3.957 4.278 . 0 0 "[ . 1]" 1
43 1 10 C H2' 1 11 C H5 3.400 . 5.000 3.944 3.655 4.144 . 0 0 "[ . 1]" 1
44 1 10 C H3' 1 11 C H5 3.400 . 5.000 4.962 4.895 5.018 0.018 3 0 "[ . 1]" 1
45 1 10 C H1' 1 10 C H5'' 3.900 . 6.000 4.805 4.690 5.163 . 0 0 "[ . 1]" 1
46 1 10 C H1' 1 11 C H5'' 3.900 . 6.000 6.006 5.972 6.021 0.021 2 0 "[ . 1]" 1
47 1 10 C H6 1 11 C H5 3.400 . 5.000 4.713 4.279 5.027 0.027 5 0 "[ . 1]" 1
48 1 10 C H5 1 11 C H5 3.400 . 5.000 4.199 3.627 4.832 . 0 0 "[ . 1]" 1
49 1 10 C H42 1 21 G H1 2.900 . 4.000 3.997 3.724 4.039 0.039 2 0 "[ . 1]" 1
50 1 10 C H41 1 21 G H1 2.900 . 4.000 2.383 2.082 2.442 . 0 0 "[ . 1]" 1
51 1 10 C H42 1 11 C H42 3.900 . 6.000 3.556 2.927 4.379 . 0 0 "[ . 1]" 1
52 1 10 C H42 1 22 C H41 3.900 . 6.000 3.883 2.990 4.729 . 0 0 "[ . 1]" 1
53 1 11 C H1' 1 11 C H6 3.400 . 5.000 3.626 3.595 3.671 . 0 0 "[ . 1]" 1
54 1 11 C H2' 1 11 C H6 2.900 . 4.000 3.384 3.075 3.794 . 0 0 "[ . 1]" 1
55 1 11 C H3' 1 11 C H6 3.400 . 5.000 3.785 2.970 4.225 . 0 0 "[ . 1]" 1
56 1 11 C H4' 1 11 C H6 3.400 . 5.000 4.270 4.147 4.349 . 0 0 "[ . 1]" 1
57 1 11 C H5' 1 11 C H6 3.400 . 5.000 4.429 4.220 4.563 . 0 0 "[ . 1]" 1
58 1 11 C H1' 1 12 C H6 3.900 . 6.000 5.288 5.085 5.813 . 0 0 "[ . 1]" 1
59 1 11 C H2' 1 12 C H6 3.400 . 5.000 2.499 2.317 3.033 . 0 0 "[ . 1]" 1
60 1 11 C H3' 1 12 C H6 3.400 . 5.000 3.532 3.352 3.637 . 0 0 "[ . 1]" 1
61 1 11 C H4' 1 12 C H6 3.900 . 6.000 6.021 5.795 6.087 0.087 4 0 "[ . 1]" 1
62 1 11 C H5' 1 12 C H6 3.900 . 6.000 5.987 5.905 6.024 0.024 4 0 "[ . 1]" 1
63 1 11 C H5'' 1 12 C H6 3.900 . 6.000 5.299 4.832 5.785 . 0 0 "[ . 1]" 1
64 1 11 C H2' 1 12 C H5 3.400 . 5.000 3.179 2.825 3.749 . 0 0 "[ . 1]" 1
65 1 11 C H3' 1 12 C H5 3.400 . 5.000 4.471 3.739 4.769 . 0 0 "[ . 1]" 1
66 1 11 C H1' 1 11 C H5'' 3.900 . 6.000 4.598 4.528 4.698 . 0 0 "[ . 1]" 1
67 1 11 C H1' 1 12 C Q5' 3.900 . 6.000 5.668 5.376 5.758 . 0 0 "[ . 1]" 1
68 1 11 C H6 1 12 C H5 3.400 . 5.000 4.138 3.701 4.933 . 0 0 "[ . 1]" 1
69 1 11 C H1' 1 20 G H1 3.900 . 6.000 5.884 5.733 6.003 0.003 7 0 "[ . 1]" 1
70 1 11 C H42 1 20 G H1 2.900 . 4.000 3.812 3.633 4.008 0.008 4 0 "[ . 1]" 1
71 1 11 C H41 1 20 G H1 2.900 . 4.000 2.192 1.969 2.525 . 0 0 "[ . 1]" 1
72 1 11 C H5 1 12 C H42 3.900 . 6.000 4.001 3.459 4.785 . 0 0 "[ . 1]" 1
73 1 11 C H42 1 12 C H42 3.900 . 6.000 3.409 2.819 4.323 . 0 0 "[ . 1]" 1
74 1 12 C H1' 1 12 C H6 3.400 . 5.000 3.699 3.684 3.730 . 0 0 "[ . 1]" 1
75 1 12 C H2' 1 12 C H6 3.400 . 5.000 3.330 3.076 3.462 . 0 0 "[ . 1]" 1
76 1 12 C H3' 1 12 C H6 3.400 . 5.000 2.860 2.796 2.940 . 0 0 "[ . 1]" 1
77 1 12 C H4' 1 12 C H6 3.400 . 5.000 4.245 4.184 4.324 . 0 0 "[ . 1]" 1
78 1 12 C H1' 1 13 U H6 3.900 . 6.000 4.772 4.511 5.046 . 0 0 "[ . 1]" 1
79 1 12 C H2' 1 13 U H6 3.400 . 5.000 2.476 2.409 2.555 . 0 0 "[ . 1]" 1
80 1 12 C H3' 1 13 U H6 3.400 . 5.000 4.346 4.187 4.564 . 0 0 "[ . 1]" 1
81 1 12 C H2' 1 13 U H5 3.400 . 5.000 3.514 3.186 3.905 . 0 0 "[ . 1]" 1
82 1 12 C H3' 1 13 U H5 3.400 . 5.000 5.004 4.950 5.032 0.032 6 0 "[ . 1]" 1
83 1 12 C H1' 1 12 C Q5' 3.900 . 6.000 4.380 4.306 4.405 . 0 0 "[ . 1]" 1
84 1 12 C H1' 1 13 U H5'' 3.900 . 6.000 6.019 6.003 6.036 0.036 2 0 "[ . 1]" 1
85 1 12 C H1' 1 19 G H1 3.900 . 6.000 5.613 5.356 5.755 . 0 0 "[ . 1]" 1
86 1 12 C H42 1 19 G H1 2.900 . 4.000 3.909 3.639 4.028 0.028 5 0 "[ . 1]" 1
87 1 12 C H41 1 19 G H1 2.900 . 4.000 2.284 2.003 2.466 . 0 0 "[ . 1]" 1
88 1 12 C H6 1 13 U H5 3.400 . 5.000 4.892 4.341 5.035 0.035 4 0 "[ . 1]" 1
89 1 13 U H1' 1 13 U H6 3.900 . 5.000 3.617 3.585 3.652 . 0 0 "[ . 1]" 1
90 1 13 U H2' 1 13 U H6 3.900 . 5.000 3.537 3.458 3.609 . 0 0 "[ . 1]" 1
91 1 13 U H3' 1 13 U H6 3.400 . 4.500 3.125 2.855 3.357 . 0 0 "[ . 1]" 1
92 1 13 U H5' 1 13 U H6 3.400 . 4.500 4.386 4.293 4.451 . 0 0 "[ . 1]" 1
93 1 13 U H5'' 1 13 U H6 3.400 . 4.500 2.839 2.706 2.922 . 0 0 "[ . 1]" 1
94 1 13 U H1' 1 14 U H6 3.400 . 5.000 5.095 5.063 5.125 0.125 1 0 "[ . 1]" 1
95 1 13 U H5'' 1 14 U H6 3.900 . 5.000 3.766 3.431 4.100 . 0 0 "[ . 1]" 1
96 1 13 U H6 1 14 U H1' 3.400 . 4.500 4.544 4.520 4.577 0.077 5 0 "[ . 1]" 1
97 1 13 U H1' 1 13 U H5' 3.900 . 5.000 5.138 5.128 5.152 0.152 2 0 "[ . 1]" 1
98 1 13 U H1' 1 13 U H5'' 3.900 . 5.000 4.697 4.646 4.769 . 0 0 "[ . 1]" 1
99 1 13 U H2' 1 14 U H1' 3.900 . 5.000 2.774 2.643 2.889 . 0 0 "[ . 1]" 1
100 1 13 U H6 1 14 U H5 3.400 . 4.500 3.823 3.651 4.038 . 0 0 "[ . 1]" 1
101 1 13 U H3' 1 14 U H6 3.400 . 4.500 2.119 2.060 2.156 . 0 0 "[ . 1]" 1
102 1 13 U H4' 1 14 U H6 3.400 . 5.000 5.084 5.053 5.109 0.109 3 0 "[ . 1]" 1
103 1 14 U H1' 1 14 U H6 3.900 . 5.000 3.482 3.456 3.515 . 0 0 "[ . 1]" 1
104 1 14 U H2' 1 14 U H6 2.900 . 4.000 4.010 3.967 4.047 0.047 1 0 "[ . 1]" 1
105 1 14 U H4' 1 14 U H6 3.900 . 5.000 4.086 3.964 4.145 . 0 0 "[ . 1]" 1
106 1 14 U H5'' 1 14 U H6 3.900 . 5.000 3.105 2.608 3.750 . 0 0 "[ . 1]" 1
107 1 14 U H1' 1 15 U H6 3.900 . 5.000 4.826 4.742 4.975 . 0 0 "[ . 1]" 1
108 1 14 U H4' 1 15 U H6 3.400 . 5.000 5.068 5.029 5.106 0.106 2 0 "[ . 1]" 1
109 1 14 U H5 1 15 U H5 3.400 . 4.500 3.611 3.524 3.762 . 0 0 "[ . 1]" 1
110 1 14 U H6 1 15 U H5 2.900 . 3.500 3.564 3.542 3.582 0.082 1 0 "[ . 1]" 1
111 1 14 U H5'' 1 15 U H6 3.400 . 4.500 4.137 3.220 4.515 0.015 5 0 "[ . 1]" 1
112 1 14 U H2' 1 15 U H6 3.400 . 4.500 2.201 2.086 2.374 . 0 0 "[ . 1]" 1
113 1 14 U H2' 1 16 U H6 3.900 . 5.000 4.262 4.051 4.575 . 0 0 "[ . 1]" 1
114 1 15 U H1' 1 15 U H6 3.400 . 4.500 3.594 3.536 3.666 . 0 0 "[ . 1]" 1
115 1 15 U H2' 1 15 U H6 2.900 . 3.500 3.293 3.020 3.519 0.019 2 0 "[ . 1]" 1
116 1 15 U H3' 1 15 U H6 3.400 . 4.500 4.413 3.955 4.530 0.030 8 0 "[ . 1]" 1
117 1 15 U H4' 1 15 U H6 3.400 . 4.500 4.207 4.048 4.324 . 0 0 "[ . 1]" 1
118 1 15 U H5' 1 15 U H6 3.900 . 5.000 3.888 3.487 4.331 . 0 0 "[ . 1]" 1
119 1 15 U H1' 1 16 U H1' 3.900 . 5.500 5.518 5.495 5.553 0.053 7 0 "[ . 1]" 1
120 1 15 U H1' 1 16 U H6 3.900 . 5.000 2.776 2.613 2.870 . 0 0 "[ . 1]" 1
121 1 15 U H2' 1 16 U H6 3.900 . 5.000 5.164 5.121 5.211 0.211 10 0 "[ . 1]" 1
122 1 15 U H3' 1 16 U H6 3.400 . 5.000 4.958 4.838 5.051 0.051 10 0 "[ . 1]" 1
123 1 15 U H6 1 16 U H6 3.900 . 5.000 5.037 5.008 5.067 0.067 3 0 "[ . 1]" 1
124 1 16 U H1' 1 16 U H6 3.900 . 5.000 3.634 3.517 3.693 . 0 0 "[ . 1]" 1
125 1 16 U H2' 1 16 U H6 2.900 . 3.500 3.164 2.914 3.529 0.029 7 0 "[ . 1]" 1
126 1 16 U H3' 1 16 U H6 3.400 . 5.000 4.782 4.549 5.005 0.005 7 0 "[ . 1]" 1
127 1 16 U H5' 1 16 U H6 3.400 . 4.500 3.166 2.931 4.535 0.035 7 0 "[ . 1]" 1
128 1 16 U H5'' 1 16 U H6 3.400 . 4.500 4.365 2.931 4.564 0.064 10 0 "[ . 1]" 1
129 1 16 U H1' 1 17 C H5 3.900 . 5.000 4.978 4.699 5.048 0.048 3 0 "[ . 1]" 1
130 1 16 U H1' 1 17 C H6 3.900 . 5.000 3.278 2.953 3.446 . 0 0 "[ . 1]" 1
131 1 16 U H4' 1 17 C H6 3.400 . 4.500 4.508 4.476 4.533 0.033 3 0 "[ . 1]" 1
132 1 16 U H6 1 18 A H1' 3.900 . 5.000 4.376 4.045 4.799 . 0 0 "[ . 1]" 1
133 1 16 U H1' 1 18 A H8 3.900 . 5.000 3.164 3.063 3.348 . 0 0 "[ . 1]" 1
134 1 16 U H4' 1 18 A H8 3.900 . 5.000 4.269 4.075 4.590 . 0 0 "[ . 1]" 1
135 1 16 U H6 1 18 A H2 3.900 . 5.000 5.063 5.035 5.115 0.115 3 0 "[ . 1]" 1
136 1 16 U H6 1 18 A H8 3.900 . 5.000 5.083 5.068 5.105 0.105 10 0 "[ . 1]" 1
137 1 17 C H1' 1 17 C H6 3.400 . 4.500 3.597 3.591 3.602 . 0 0 "[ . 1]" 1
138 1 17 C H2' 1 17 C H6 3.900 . 5.000 3.481 3.404 3.527 . 0 0 "[ . 1]" 1
139 1 17 C H3' 1 17 C H6 2.900 . 3.500 3.556 3.545 3.592 0.092 3 0 "[ . 1]" 1
140 1 17 C H5' 1 17 C H6 3.900 . 5.000 3.225 3.038 3.297 . 0 0 "[ . 1]" 1
141 1 17 C H5'' 1 17 C H6 3.400 . 4.500 4.127 4.049 4.179 . 0 0 "[ . 1]" 1
142 1 17 C H1' 1 18 A H8 3.400 . 4.500 4.519 4.511 4.528 0.028 3 0 "[ . 1]" 1
143 1 17 C H3' 1 18 A H8 3.400 . 5.000 5.005 4.978 5.029 0.029 3 0 "[ . 1]" 1
144 1 17 C H4' 1 18 A H8 2.900 . 3.500 2.176 2.133 2.219 . 0 0 "[ . 1]" 1
145 1 17 C H5' 1 18 A H8 2.900 . 3.500 2.796 2.736 2.915 . 0 0 "[ . 1]" 1
146 1 17 C H5'' 1 18 A H8 2.900 . 3.500 3.519 3.497 3.550 0.050 3 0 "[ . 1]" 1
147 1 17 C H1' 1 17 C H5' 3.900 . 5.000 4.698 4.658 4.714 . 0 0 "[ . 1]" 1
148 1 17 C H1' 1 17 C H5'' 3.900 . 5.500 5.201 5.155 5.226 . 0 0 "[ . 1]" 1
149 1 17 C H5'' 1 18 A H1' 3.900 . 5.000 4.567 4.052 4.895 . 0 0 "[ . 1]" 1
150 1 17 C H6 1 18 A H8 3.900 . 5.000 5.072 5.028 5.095 0.095 5 0 "[ . 1]" 1
151 1 18 A H1' 1 18 A H8 3.400 . 4.500 3.581 3.561 3.607 . 0 0 "[ . 1]" 1
152 1 18 A H2' 1 18 A H8 3.400 . 4.500 4.209 4.115 4.362 . 0 0 "[ . 1]" 1
153 1 18 A H4' 1 18 A H8 3.400 . 4.500 4.275 4.241 4.384 . 0 0 "[ . 1]" 1
154 1 18 A H5' 1 18 A H8 2.900 . 4.000 4.111 3.519 4.185 0.185 10 0 "[ . 1]" 1
155 1 18 A H5'' 1 18 A H8 2.900 . 3.500 2.693 2.596 2.738 . 0 0 "[ . 1]" 1
156 1 18 A H1' 1 19 G H8 3.400 . 4.500 5.414 5.232 5.590 1.090 7 10 [**-***+***] 1
157 1 18 A H2' 1 19 G H8 2.900 . 3.500 2.894 2.576 3.285 . 0 0 "[ . 1]" 1
158 1 18 A H4' 1 19 G H8 3.900 . 5.500 5.852 5.449 6.268 0.768 7 2 "[ .-+ 1]" 1
159 1 18 A H3' 1 19 G H8 3.400 . 4.500 3.140 2.622 3.593 . 0 0 "[ . 1]" 1
160 1 18 A H2 1 19 G H1' 3.900 . 5.000 4.807 4.374 5.030 0.030 7 0 "[ . 1]" 1
161 1 18 A H2 1 19 G H8 3.900 . 5.000 4.983 4.797 5.043 0.043 7 0 "[ . 1]" 1
162 1 18 A H8 1 19 G H8 4.400 . 6.000 5.048 4.727 5.432 . 0 0 "[ . 1]" 1
163 1 18 A H1' 1 18 A H5'' 3.900 . 5.500 4.457 4.397 4.591 . 0 0 "[ . 1]" 1
164 1 18 A H1' 1 19 G Q5' 3.900 . 5.000 5.324 4.262 5.761 0.761 4 7 "[** +.*- **]" 1
165 1 18 A H2' 1 19 G H1' 3.900 . 5.000 5.018 4.930 5.092 0.092 3 0 "[ . 1]" 1
166 1 19 G H1' 1 19 G H8 3.400 . 5.000 3.823 3.808 3.836 . 0 0 "[ . 1]" 1
167 1 19 G H2' 1 19 G H8 2.900 . 4.000 3.607 3.555 3.658 . 0 0 "[ . 1]" 1
168 1 19 G H3' 1 19 G H8 2.900 . 4.000 3.103 2.983 3.233 . 0 0 "[ . 1]" 1
169 1 19 G Q5' 1 19 G H8 2.900 . 4.000 2.874 2.370 3.272 . 0 0 "[ . 1]" 1
170 1 19 G H1' 1 20 G H8 3.400 . 5.000 5.024 5.010 5.040 0.040 2 0 "[ . 1]" 1
171 1 19 G H2' 1 20 G H8 2.900 . 4.000 2.565 2.497 2.645 . 0 0 "[ . 1]" 1
172 1 19 G H3' 1 20 G H8 3.400 . 5.000 4.015 3.676 4.249 . 0 0 "[ . 1]" 1
173 1 19 G H8 1 20 G H8 3.400 . 5.000 4.767 4.444 5.031 0.031 7 0 "[ . 1]" 1
174 1 19 G H1' 1 20 G H5'' 3.900 . 6.000 5.987 5.922 6.024 0.024 6 0 "[ . 1]" 1
175 1 19 G H2' 1 20 G H1' 3.900 . 6.000 4.378 4.029 4.653 . 0 0 "[ . 1]" 1
176 1 19 G H1 1 19 G H1' 3.900 . 6.000 5.993 5.962 6.011 0.011 4 0 "[ . 1]" 1
177 1 20 G H1' 1 20 G H8 3.400 . 5.000 3.750 3.715 3.781 . 0 0 "[ . 1]" 1
178 1 20 G H2' 1 20 G H8 2.900 . 4.000 3.831 3.574 4.029 0.029 10 0 "[ . 1]" 1
179 1 20 G H3' 1 20 G H8 2.900 . 4.000 3.506 2.995 4.039 0.039 7 0 "[ . 1]" 1
180 1 20 G H5'' 1 20 G H8 2.900 . 4.000 2.913 2.691 3.209 . 0 0 "[ . 1]" 1
181 1 20 G H1' 1 21 G H8 3.400 . 5.000 5.060 5.033 5.099 0.099 7 0 "[ . 1]" 1
182 1 20 G H2' 1 21 G H8 2.900 . 4.000 2.520 2.389 2.735 . 0 0 "[ . 1]" 1
183 1 20 G H3' 1 21 G H8 3.400 . 5.000 4.055 3.612 4.476 . 0 0 "[ . 1]" 1
184 1 20 G H1' 1 21 G H5'' 3.900 . 6.000 5.893 5.690 6.007 0.007 8 0 "[ . 1]" 1
185 1 20 G H2' 1 21 G H1' 3.900 . 6.000 5.549 5.364 5.779 . 0 0 "[ . 1]" 1
186 1 21 G H1' 1 21 G H8 3.900 . 6.000 3.856 3.803 3.890 . 0 0 "[ . 1]" 1
187 1 21 G H2' 1 21 G H8 2.900 . 4.000 3.535 3.349 3.761 . 0 0 "[ . 1]" 1
188 1 21 G H3' 1 21 G H8 3.400 . 5.000 2.815 2.520 3.263 . 0 0 "[ . 1]" 1
189 1 21 G H4' 1 21 G H8 3.400 . 5.000 4.399 4.348 4.440 . 0 0 "[ . 1]" 1
190 1 21 G H5'' 1 21 G H8 3.400 . 5.000 3.742 2.631 4.473 . 0 0 "[ . 1]" 1
191 1 21 G H1' 1 22 C H6 3.400 . 5.000 4.917 4.693 5.080 0.080 7 0 "[ . 1]" 1
192 1 21 G H2' 1 22 C H6 2.900 . 4.500 2.347 2.253 2.502 . 0 0 "[ . 1]" 1
193 1 21 G H3' 1 22 C H6 2.900 . 4.500 3.769 3.221 4.201 . 0 0 "[ . 1]" 1
194 1 21 G H2' 1 22 C H5 3.400 . 5.000 3.791 3.496 4.151 . 0 0 "[ . 1]" 1
195 1 21 G H3' 1 22 C H5 3.400 . 5.000 4.604 3.930 5.036 0.036 3 0 "[ . 1]" 1
196 1 21 G H8 1 22 C H5 3.900 . 6.000 4.606 4.286 4.862 . 0 0 "[ . 1]" 1
197 1 21 G H8 1 22 C H6 3.400 . 5.000 4.986 4.779 5.084 0.084 7 0 "[ . 1]" 1
198 1 21 G H2' 1 22 C H1' 3.400 . 5.000 3.754 3.208 4.131 . 0 0 "[ . 1]" 1
199 1 10 C H2' 1 21 G H1 3.900 . 6.000 5.955 5.774 6.014 0.014 10 0 "[ . 1]" 1
200 1 10 C H5 1 21 G H1 3.900 . 6.000 5.226 5.050 5.290 . 0 0 "[ . 1]" 1
201 1 11 C H1' 1 21 G H1 3.900 . 6.000 5.632 5.089 6.018 0.018 3 0 "[ . 1]" 1
202 1 11 C H5 1 21 G H1 3.900 . 6.000 5.381 5.013 5.825 . 0 0 "[ . 1]" 1
203 1 11 C H6 1 21 G H1 3.900 . 6.000 5.944 5.611 6.045 0.045 7 0 "[ . 1]" 1
204 1 21 G H1 1 22 C H2' 4.400 . 7.000 7.083 7.027 7.118 0.118 4 0 "[ . 1]" 1
205 1 21 G H1 1 22 C H5 4.400 . 7.000 5.702 5.296 6.325 . 0 0 "[ . 1]" 1
206 1 22 C H1' 1 22 C H5 3.900 . 6.000 5.377 5.330 5.419 . 0 0 "[ . 1]" 1
207 1 22 C H1' 1 22 C H6 3.400 . 5.000 3.631 3.565 3.678 . 0 0 "[ . 1]" 1
208 1 22 C H2' 1 22 C H6 2.900 . 4.000 3.651 3.544 3.874 . 0 0 "[ . 1]" 1
209 1 22 C H3' 1 22 C H6 3.900 . 6.000 3.133 2.789 3.607 . 0 0 "[ . 1]" 1
210 1 22 C H1' 1 23 C H6 3.900 . 6.000 5.911 5.699 6.016 0.016 8 0 "[ . 1]" 1
211 1 22 C H2' 1 23 C H6 2.900 . 4.000 3.290 2.997 3.540 . 0 0 "[ . 1]" 1
212 1 22 C H3' 1 23 C H6 2.900 . 4.000 2.770 2.448 3.070 . 0 0 "[ . 1]" 1
213 1 22 C H5' 1 23 C H6 3.400 . 5.000 5.064 5.015 5.119 0.119 10 0 "[ . 1]" 1
214 1 22 C H5'' 1 23 C H6 3.400 . 5.000 4.610 3.805 5.031 0.031 2 0 "[ . 1]" 1
215 1 22 C H2' 1 23 C H1' 3.900 . 6.000 5.842 5.331 6.088 0.088 7 0 "[ . 1]" 1
216 1 22 C H42 1 23 C H42 3.900 . 6.000 3.435 2.476 4.308 . 0 0 "[ . 1]" 1
217 1 22 C H42 1 23 C H41 3.400 . 5.000 4.346 3.606 5.130 0.130 7 0 "[ . 1]" 1
218 1 23 C H1' 1 23 C H6 3.400 . 5.000 3.754 3.701 3.783 . 0 0 "[ . 1]" 1
219 1 23 C H2' 1 23 C H6 2.400 . 3.000 2.985 2.793 3.078 0.078 7 0 "[ . 1]" 1
220 1 23 C H3' 1 23 C H6 2.900 . 4.000 2.728 2.547 3.196 . 0 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 34
_Distance_constraint_stats_list.Viol_count 77
_Distance_constraint_stats_list.Viol_total 38.960
_Distance_constraint_stats_list.Viol_max 0.190
_Distance_constraint_stats_list.Viol_rms 0.0295
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0115
_Distance_constraint_stats_list.Viol_average_violations_only 0.0506
_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 8 G 0.631 0.136 7 0 "[ . 1]"
1 9 G 0.265 0.134 7 0 "[ . 1]"
1 10 C 0.260 0.073 10 0 "[ . 1]"
1 11 C 0.708 0.089 2 0 "[ . 1]"
1 12 C 0.701 0.094 2 0 "[ . 1]"
1 13 U 1.332 0.190 8 0 "[ . 1]"
1 18 A 1.332 0.190 8 0 "[ . 1]"
1 19 G 0.701 0.094 2 0 "[ . 1]"
1 20 G 0.708 0.089 2 0 "[ . 1]"
1 21 G 0.260 0.073 10 0 "[ . 1]"
1 22 C 0.265 0.134 7 0 "[ . 1]"
1 23 C 0.631 0.136 7 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 8 G O6 1 23 C H41 2.000 . 2.500 2.545 2.505 2.636 0.136 7 0 "[ . 1]" 2
2 1 8 G O6 1 23 C N4 2.900 2.600 3.600 3.532 3.501 3.601 0.001 2 0 "[ . 1]" 2
3 1 8 G H1 1 23 C N3 2.000 . 2.500 2.319 2.173 2.499 . 0 0 "[ . 1]" 2
4 1 8 G N1 1 23 C N3 2.900 2.600 3.600 3.270 3.138 3.486 . 0 0 "[ . 1]" 2
5 1 8 G H21 1 23 C O2 2.000 . 2.500 2.267 1.769 2.524 0.031 2 0 "[ . 1]" 2
6 1 8 G N2 1 23 C O2 2.900 2.600 3.600 3.105 2.507 3.442 0.093 2 0 "[ . 1]" 2
7 1 9 G O6 1 22 C H41 2.000 . 2.500 2.084 1.798 2.518 0.018 7 0 "[ . 1]" 2
8 1 9 G O6 1 22 C N4 2.900 2.600 3.600 2.926 2.727 3.473 . 0 0 "[ . 1]" 2
9 1 9 G H1 1 22 C N3 2.000 . 2.500 1.913 1.799 2.167 0.001 2 0 "[ . 1]" 2
10 1 9 G N1 1 22 C N3 2.900 2.600 3.600 2.822 2.697 3.049 . 0 0 "[ . 1]" 2
11 1 9 G H21 1 22 C O2 2.000 . 2.500 2.180 1.701 2.482 0.099 7 0 "[ . 1]" 2
12 1 9 G N2 1 22 C O2 2.900 2.600 3.600 2.888 2.466 3.064 0.134 7 0 "[ . 1]" 2
13 1 10 C H41 1 21 G O6 2.000 . 2.500 2.385 2.105 2.563 0.063 10 0 "[ . 1]" 2
14 1 10 C N4 1 21 G O6 2.900 2.600 3.600 3.355 3.096 3.572 . 0 0 "[ . 1]" 2
15 1 10 C N3 1 21 G H1 2.000 . 2.500 2.252 2.172 2.324 . 0 0 "[ . 1]" 2
16 1 10 C N3 1 21 G N1 2.900 2.600 3.600 3.232 3.111 3.326 . 0 0 "[ . 1]" 2
17 1 10 C O2 1 21 G H21 2.000 . 2.500 2.410 1.820 2.527 0.027 2 0 "[ . 1]" 2
18 1 10 C O2 1 21 G N2 2.900 2.600 3.600 3.279 2.527 3.460 0.073 10 0 "[ . 1]" 2
19 1 11 C H41 1 20 G O6 2.000 . 2.500 2.537 2.445 2.589 0.089 2 0 "[ . 1]" 2
20 1 11 C N4 1 20 G O6 2.900 2.600 3.600 3.501 3.353 3.582 . 0 0 "[ . 1]" 2
21 1 11 C N3 1 20 G H1 2.000 . 2.500 2.354 2.217 2.503 0.003 9 0 "[ . 1]" 2
22 1 11 C N3 1 20 G N1 2.900 2.600 3.600 3.276 3.103 3.504 . 0 0 "[ . 1]" 2
23 1 11 C O2 1 20 G H21 2.000 . 2.500 2.095 1.815 2.520 0.020 9 0 "[ . 1]" 2
24 1 11 C O2 1 20 G N2 2.900 2.600 3.600 2.932 2.519 3.507 0.081 10 0 "[ . 1]" 2
25 1 12 C H41 1 19 G O6 2.000 . 2.500 2.541 2.508 2.583 0.083 6 0 "[ . 1]" 2
26 1 12 C N4 1 19 G O6 2.900 2.600 3.600 3.540 3.501 3.593 . 0 0 "[ . 1]" 2
27 1 12 C N3 1 19 G H1 2.000 . 2.500 2.258 2.167 2.404 . 0 0 "[ . 1]" 2
28 1 12 C N3 1 19 G N1 2.900 2.600 3.600 3.173 3.071 3.336 . 0 0 "[ . 1]" 2
29 1 12 C O2 1 19 G H21 2.000 . 2.500 2.008 1.788 2.326 0.012 10 0 "[ . 1]" 2
30 1 12 C O2 1 19 G N2 2.900 2.600 3.600 2.777 2.506 3.135 0.094 2 0 "[ . 1]" 2
31 1 13 U O4 1 18 A H61 2.000 . 2.500 2.074 1.610 2.443 0.190 8 0 "[ . 1]" 2
32 1 13 U O4 1 18 A N6 2.900 2.600 3.600 3.004 2.442 3.375 0.158 8 0 "[ . 1]" 2
33 1 13 U H3 1 18 A N1 2.000 . 2.500 2.597 2.571 2.634 0.134 8 0 "[ . 1]" 2
34 1 13 U N3 1 18 A N1 2.900 2.600 3.600 3.323 3.272 3.417 . 0 0 "[ . 1]" 2
stop_
save_
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