NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
450367 |
2rlu   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rlu
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 173
_Distance_constraint_stats_list.Viol_count 306
_Distance_constraint_stats_list.Viol_total 2453.654
_Distance_constraint_stats_list.Viol_max 2.887
_Distance_constraint_stats_list.Viol_rms 0.4468
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1418
_Distance_constraint_stats_list.Viol_average_violations_only 0.8018
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 G 28.176 2.090 8 10 [*-*****+**]
1 2 G 15.048 1.501 10 10 [*-*******+]
1 3 U 0.891 0.125 7 0 "[ . 1]"
1 4 U 17.116 1.834 4 10 [-**+******]
1 5 G 3.748 0.402 6 0 "[ . 1]"
1 6 C 0.000 0.000 . 0 "[ . 1]"
1 7 G 10.867 1.382 4 5 "[ -+. ***]"
1 8 G 12.048 1.382 4 8 "[***+.- ***]"
1 9 G 22.787 1.781 3 10 [**+*****-*]
1 10 U 39.429 2.204 1 10 [+*******-*]
1 11 C 61.643 2.887 6 10 [*****+-***]
1 12 U 0.000 0.000 . 0 "[ . 1]"
1 13 C 45.382 2.887 6 10 [*****+-***]
1 14 G 0.356 0.067 5 0 "[ . 1]"
1 15 C 23.765 2.125 10 10 [*****-***+]
1 16 A 1.087 0.141 5 0 "[ . 1]"
1 17 A 10.640 1.486 1 9 "[+**-* ****]"
1 18 C 17.313 1.486 1 9 "[+**-* ****]"
1 19 C 40.982 2.269 8 10 [***-***+**]
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 G H1' 1 1 G H4' 4.250 . 5.000 3.361 3.326 3.381 . 0 0 "[ . 1]" 1
2 1 1 G H4' 1 1 G H8 4.250 . 5.000 4.265 4.229 4.291 . 0 0 "[ . 1]" 1
3 1 1 G H4' 1 2 G H8 4.250 . 6.000 5.712 5.687 5.733 . 0 0 "[ . 1]" 1
4 1 1 G H1' 1 1 G HO2' 3.250 . 3.500 2.653 2.347 2.895 . 0 0 "[ . 1]" 1
5 1 1 G H8 1 1 G HO2' 3.250 . 3.500 5.359 5.087 5.590 2.090 8 10 [*******+*-] 1
6 1 1 G HO2' 1 2 G H8 3.250 . 3.500 4.458 4.019 5.001 1.501 10 10 [*-*******+] 1
7 1 1 G H1' 1 1 G H3' 4.250 . 5.000 3.820 3.804 3.831 . 0 0 "[ . 1]" 1
8 1 1 G H3' 1 1 G H8 4.250 . 5.000 2.817 2.706 2.865 . 0 0 "[ . 1]" 1
9 1 1 G H3' 1 2 G H8 4.250 . 5.000 3.272 3.238 3.315 . 0 0 "[ . 1]" 1
10 1 1 G H5' 1 1 G H8 4.250 . 5.000 4.088 3.713 4.193 . 0 0 "[ . 1]" 1
11 1 1 G H5'' 1 1 G H8 4.250 . 5.000 2.687 2.466 4.203 . 0 0 "[ . 1]" 1
12 1 1 G H1' 1 1 G H8 4.250 . 5.000 3.783 3.773 3.796 . 0 0 "[ . 1]" 1
13 1 1 G H8 1 2 G H8 4.250 . 5.000 4.841 4.761 4.918 . 0 0 "[ . 1]" 1
14 1 2 G H8 1 2 G HO2' 4.250 . 5.000 5.162 5.077 5.523 0.523 7 1 "[ . + 1]" 1
15 1 2 G H5'' 1 2 G H8 4.250 . 5.000 4.361 4.301 4.404 . 0 0 "[ . 1]" 1
16 1 2 G H5' 1 2 G H8 4.250 . 5.000 3.850 3.794 3.890 . 0 0 "[ . 1]" 1
17 1 2 G H1' 1 2 G H3' 4.250 . 5.000 3.807 3.800 3.818 . 0 0 "[ . 1]" 1
18 1 2 G H3' 1 3 U H6 4.250 . 5.000 3.225 3.197 3.264 . 0 0 "[ . 1]" 1
19 1 2 G H3' 1 2 G H8 3.250 . 3.500 2.787 2.765 2.804 . 0 0 "[ . 1]" 1
20 1 2 G H1' 1 2 G H4' 4.250 . 5.000 3.306 3.280 3.334 . 0 0 "[ . 1]" 1
21 1 2 G H4' 1 2 G H8 4.250 . 5.000 4.348 4.320 4.366 . 0 0 "[ . 1]" 1
22 1 2 G H4' 1 3 U H6 4.250 . 6.000 5.517 5.472 5.549 . 0 0 "[ . 1]" 1
23 1 1 G H1' 1 2 G H8 4.250 . 5.000 4.850 4.802 4.875 . 0 0 "[ . 1]" 1
24 1 2 G H1' 1 2 G H8 4.250 . 5.000 3.815 3.811 3.823 . 0 0 "[ . 1]" 1
25 1 2 G H1 1 3 U H3 4.250 . 5.000 3.446 3.391 3.473 . 0 0 "[ . 1]" 1
26 1 2 G H1 1 18 C H42 3.250 . 3.500 3.884 3.842 3.901 0.401 9 0 "[ . 1]" 1
27 1 3 U H1' 1 3 U H3' 4.250 . 5.000 3.809 3.806 3.818 . 0 0 "[ . 1]" 1
28 1 3 U H5'' 1 3 U H6 4.250 . 5.000 4.087 4.029 4.168 . 0 0 "[ . 1]" 1
29 1 3 U H5' 1 3 U H6 4.250 . 5.000 3.550 3.487 3.622 . 0 0 "[ . 1]" 1
30 1 3 U H1' 1 3 U H6 4.250 . 5.000 3.657 3.651 3.661 . 0 0 "[ . 1]" 1
31 1 2 G H1' 1 3 U H6 4.250 . 5.000 4.734 4.704 4.757 . 0 0 "[ . 1]" 1
32 1 3 U H3 1 4 U H3 4.250 . 5.000 3.856 3.788 3.914 . 0 0 "[ . 1]" 1
33 1 3 U H3 1 17 A H2 2.150 . 2.800 2.889 2.859 2.925 0.125 7 0 "[ . 1]" 1
34 1 2 G H8 1 3 U H6 4.250 . 5.000 4.853 4.776 4.883 . 0 0 "[ . 1]" 1
35 1 3 U H5 1 4 U H5 4.250 . 5.000 3.775 3.710 3.818 . 0 0 "[ . 1]" 1
36 1 4 U H6 1 4 U HO2' 3.250 . 3.500 5.103 4.856 5.334 1.834 4 10 [-**+******] 1
37 1 4 U H3' 1 4 U H6 3.250 . 3.500 2.636 2.615 2.681 . 0 0 "[ . 1]" 1
38 1 4 U H5' 1 4 U H6 4.250 . 5.000 3.588 3.559 3.631 . 0 0 "[ . 1]" 1
39 1 4 U H1' 1 4 U H6 4.250 . 5.000 3.645 3.642 3.650 . 0 0 "[ . 1]" 1
40 1 3 U H1' 1 4 U H6 4.250 . 5.000 4.747 4.712 4.778 . 0 0 "[ . 1]" 1
41 1 4 U H3 1 5 G H1 4.250 . 5.000 4.906 4.881 4.928 . 0 0 "[ . 1]" 1
42 1 4 U H3 1 16 A H2 2.150 . 2.800 2.909 2.871 2.941 0.141 5 0 "[ . 1]" 1
43 1 4 U H6 1 5 G H8 4.250 . 5.000 4.462 4.402 4.501 . 0 0 "[ . 1]" 1
44 1 5 G H1' 1 5 G HO2' 4.250 . 5.000 2.627 2.299 2.916 . 0 0 "[ . 1]" 1
45 1 5 G H3' 1 5 G H8 4.250 . 5.000 3.034 2.996 3.070 . 0 0 "[ . 1]" 1
46 1 5 G H4' 1 5 G H8 4.250 . 5.000 4.502 4.476 4.522 . 0 0 "[ . 1]" 1
47 1 5 G H1' 1 5 G H8 4.250 . 5.000 3.826 3.820 3.829 . 0 0 "[ . 1]" 1
48 1 4 U H1' 1 5 G H8 4.250 . 5.000 4.689 4.673 4.715 . 0 0 "[ . 1]" 1
49 1 5 G H1 1 14 G H1 4.250 . 5.000 3.683 3.607 3.763 . 0 0 "[ . 1]" 1
50 1 5 G H8 1 6 C H6 4.250 . 5.000 4.841 4.805 4.877 . 0 0 "[ . 1]" 1
51 1 5 G H1 1 15 C H42 3.250 . 3.500 3.875 3.831 3.902 0.402 6 0 "[ . 1]" 1
52 1 6 C H3' 1 7 G H8 4.250 . 5.000 3.444 3.396 3.475 . 0 0 "[ . 1]" 1
53 1 6 C H1' 1 6 C H4' 4.250 . 5.000 3.105 3.084 3.135 . 0 0 "[ . 1]" 1
54 1 6 C H4' 1 6 C H6 4.250 . 5.000 4.202 4.171 4.226 . 0 0 "[ . 1]" 1
55 1 6 C H3' 1 6 C H6 3.250 . 3.500 2.781 2.740 2.819 . 0 0 "[ . 1]" 1
56 1 6 C H5'' 1 6 C H6 4.250 . 5.000 4.387 4.335 4.426 . 0 0 "[ . 1]" 1
57 1 6 C H5' 1 6 C H6 4.250 . 5.000 3.799 3.754 3.846 . 0 0 "[ . 1]" 1
58 1 6 C H1' 1 6 C H6 4.250 . 5.000 3.680 3.674 3.687 . 0 0 "[ . 1]" 1
59 1 5 G H1' 1 6 C H6 4.250 . 5.000 4.777 4.724 4.810 . 0 0 "[ . 1]" 1
60 1 6 C H6 1 7 G H8 4.250 . 5.000 4.486 4.433 4.548 . 0 0 "[ . 1]" 1
61 1 7 G H5' 1 7 G H8 4.250 . 6.000 4.228 4.169 4.260 . 0 0 "[ . 1]" 1
62 1 7 G H1' 1 7 G HO2' 4.250 . 5.000 2.648 2.163 2.950 . 0 0 "[ . 1]" 1
63 1 7 G H1' 1 7 G H4' 4.250 . 5.000 2.979 2.956 3.028 . 0 0 "[ . 1]" 1
64 1 7 G H1' 1 7 G H3' 4.250 . 5.000 3.913 3.905 3.920 . 0 0 "[ . 1]" 1
65 1 7 G H3' 1 7 G H8 4.250 . 5.000 3.228 3.167 3.267 . 0 0 "[ . 1]" 1
66 1 7 G H3' 1 8 G H8 4.250 . 5.000 3.037 2.874 3.174 . 0 0 "[ . 1]" 1
67 1 7 G H8 1 7 G HO2' 4.250 . 6.000 5.406 5.252 5.506 . 0 0 "[ . 1]" 1
68 1 7 G HO2' 1 8 G H8 3.250 . 3.500 4.131 3.682 4.882 1.382 4 5 "[ -+. ***]" 1
69 1 7 G H4' 1 7 G H8 4.250 . 5.000 4.579 4.539 4.603 . 0 0 "[ . 1]" 1
70 1 7 G H1' 1 7 G H8 4.250 . 5.000 3.852 3.846 3.863 . 0 0 "[ . 1]" 1
71 1 6 C H1' 1 7 G H8 4.250 . 5.000 4.867 4.829 4.921 . 0 0 "[ . 1]" 1
72 1 7 G H8 1 8 G H8 4.250 . 5.000 5.090 5.017 5.164 0.164 1 0 "[ . 1]" 1
73 1 7 G H1 1 13 C H42 3.250 . 3.500 3.866 3.816 3.913 0.413 1 0 "[ . 1]" 1
74 1 8 G H21 1 11 C H5 3.250 . 3.500 1.820 1.634 1.913 0.166 8 0 "[ . 1]" 1
75 1 8 G H5' 1 8 G H8 3.250 . 3.500 3.519 3.419 3.623 0.123 10 0 "[ . 1]" 1
76 1 8 G H5'' 1 8 G H8 4.250 . 5.000 4.003 3.864 4.137 . 0 0 "[ . 1]" 1
77 1 8 G H8 1 8 G HO2' 4.250 . 5.000 5.415 5.087 5.622 0.622 3 4 "[**+ .- 1]" 1
78 1 8 G H3' 1 8 G H8 4.250 . 5.000 2.714 2.619 2.814 . 0 0 "[ . 1]" 1
79 1 8 G H3' 1 9 G Q5' 4.250 . 5.000 3.912 3.867 4.025 . 0 0 "[ . 1]" 1
80 1 8 G H1' 1 8 G H8 4.250 . 6.000 3.824 3.811 3.836 . 0 0 "[ . 1]" 1
81 1 7 G H1' 1 8 G H8 4.250 . 6.000 5.327 5.263 5.401 . 0 0 "[ . 1]" 1
82 1 9 G H1' 1 9 G H8 2.150 . 2.800 2.604 2.589 2.623 . 0 0 "[ . 1]" 1
83 1 9 G H8 1 9 G HO2' 4.250 . 5.000 4.606 3.772 4.981 . 0 0 "[ . 1]" 1
84 1 9 G H4' 1 10 U H6 4.250 . 5.000 5.031 4.838 5.162 0.162 1 0 "[ . 1]" 1
85 1 9 G H1' 1 10 U H5'' 3.250 . 3.500 3.688 3.546 4.113 0.613 2 1 "[ + . 1]" 1
86 1 9 G H1' 1 10 U HO2' 3.250 . 3.500 4.798 4.169 5.281 1.781 3 10 [-*+*******] 1
87 1 9 G H3' 1 9 G H5' 4.250 . 5.000 3.504 2.539 3.744 . 0 0 "[ . 1]" 1
88 1 9 G H3' 1 9 G H5'' 4.250 . 5.000 2.682 2.610 2.815 . 0 0 "[ . 1]" 1
89 1 9 G Q5' 1 9 G HO2' 4.250 . 5.000 5.174 4.808 5.444 0.444 5 0 "[ . 1]" 1
90 1 9 G H8 1 10 U H3' 4.250 . 5.000 2.822 2.626 2.917 . 0 0 "[ . 1]" 1
91 1 9 G H8 1 10 U HO2' 4.250 . 5.000 4.991 4.018 5.659 0.659 3 3 "[ + . *-1]" 1
92 1 9 G H1' 1 10 U H4' 4.250 . 5.000 4.989 4.394 5.149 0.149 3 0 "[ . 1]" 1
93 1 9 G H8 1 10 U H4' 4.250 . 5.000 5.232 5.173 5.290 0.290 1 0 "[ . 1]" 1
94 1 9 G H1' 1 10 U H3' 3.250 . 3.500 2.601 2.507 2.700 . 0 0 "[ . 1]" 1
95 1 10 U H1' 1 10 U HO2' 4.250 . 5.000 3.068 2.570 3.434 . 0 0 "[ . 1]" 1
96 1 10 U H6 1 10 U HO2' 2.150 . 2.800 4.332 4.106 5.004 2.204 1 10 [+*-*******] 1
97 1 10 U H1' 1 10 U H6 4.250 . 5.000 3.778 3.708 3.816 . 0 0 "[ . 1]" 1
98 1 10 U H3' 1 10 U H6 4.250 . 5.000 4.129 4.005 4.349 . 0 0 "[ . 1]" 1
99 1 10 U H1' 1 10 U H4' 4.250 . 5.000 3.390 3.365 3.474 . 0 0 "[ . 1]" 1
100 1 10 U Q5' 1 10 U H6 4.250 . 5.000 3.194 2.414 3.355 . 0 0 "[ . 1]" 1
101 1 10 U HO2' 1 11 C H5 4.250 . 5.000 4.707 4.005 5.440 0.440 9 0 "[ . 1]" 1
102 1 10 U HO2' 1 11 C H6 4.250 . 5.000 3.031 2.336 3.859 . 0 0 "[ . 1]" 1
103 1 10 U Q5' 1 10 U HO2' 4.250 . 5.000 5.175 4.376 5.355 0.355 3 0 "[ . 1]" 1
104 1 11 C H1' 1 11 C H4' 4.250 . 5.000 3.350 3.266 3.508 . 0 0 "[ . 1]" 1
105 1 11 C H3' 1 11 C H5' 4.250 . 5.000 3.783 3.739 3.838 . 0 0 "[ . 1]" 1
106 1 11 C H3' 1 11 C H5'' 4.250 . 5.000 2.994 2.742 3.106 . 0 0 "[ . 1]" 1
107 1 11 C H5' 1 11 C H6 4.250 . 5.000 3.764 3.572 4.018 . 0 0 "[ . 1]" 1
108 1 11 C H5'' 1 11 C H6 4.250 . 5.000 3.918 3.697 4.062 . 0 0 "[ . 1]" 1
109 1 11 C H6 1 11 C HO2' 2.150 . 2.800 4.835 4.710 5.187 2.387 7 10 [******+-**] 1
110 1 11 C H3' 1 11 C H6 3.250 . 3.500 2.351 2.013 2.559 . 0 0 "[ . 1]" 1
111 1 11 C HO2' 1 13 C H6 4.250 . 5.000 7.485 6.734 7.887 2.887 6 10 [*****+-***] 1
112 1 11 C HO2' 1 13 C Q5' 4.250 . 5.000 5.954 4.075 6.799 1.799 9 8 "[ **** -*+*]" 1
113 1 11 C H1' 1 13 C Q5' 4.250 . 6.000 6.423 5.715 7.258 1.258 9 6 "[ *** - +*]" 1
114 1 11 C H1' 1 11 C H6 4.250 . 5.000 3.709 3.647 3.776 . 0 0 "[ . 1]" 1
115 1 12 U H1' 1 12 U H6 4.250 . 5.000 3.635 3.597 3.652 . 0 0 "[ . 1]" 1
116 1 13 C H1' 1 13 C HO2' 4.250 . 5.000 2.450 2.151 2.745 . 0 0 "[ . 1]" 1
117 1 13 C H1' 1 13 C H4' 4.250 . 5.000 3.254 3.212 3.360 . 0 0 "[ . 1]" 1
118 1 13 C H6 1 13 C HO2' 4.250 . 5.000 5.102 4.892 5.380 0.380 2 0 "[ . 1]" 1
119 1 13 C H3' 1 14 G H8 4.250 . 5.000 3.558 3.392 3.636 . 0 0 "[ . 1]" 1
120 1 13 C H1' 1 13 C H6 4.250 . 5.000 3.703 3.646 3.730 . 0 0 "[ . 1]" 1
121 1 14 G H1' 1 14 G H3' 4.250 . 5.000 3.816 3.806 3.823 . 0 0 "[ . 1]" 1
122 1 14 G H1' 1 14 G H4' 4.250 . 5.000 3.197 3.153 3.231 . 0 0 "[ . 1]" 1
123 1 14 G H3' 1 14 G H8 3.250 . 3.500 2.865 2.831 2.889 . 0 0 "[ . 1]" 1
124 1 14 G H3' 1 15 C H6 4.250 . 5.000 3.537 3.482 3.589 . 0 0 "[ . 1]" 1
125 1 14 G H4' 1 14 G H8 4.250 . 5.000 4.467 4.442 4.503 . 0 0 "[ . 1]" 1
126 1 14 G H1' 1 14 G H8 4.250 . 5.000 3.845 3.832 3.852 . 0 0 "[ . 1]" 1
127 1 13 C H1' 1 14 G H8 4.250 . 5.000 5.036 5.009 5.067 0.067 5 0 "[ . 1]" 1
128 1 14 G H8 1 15 C H6 4.250 . 5.000 4.931 4.895 4.953 . 0 0 "[ . 1]" 1
129 1 6 C H41 1 14 G H1 3.250 . 3.500 2.455 2.413 2.508 . 0 0 "[ . 1]" 1
130 1 7 G H1 1 14 G H1 4.250 . 5.000 4.351 4.254 4.447 . 0 0 "[ . 1]" 1
131 1 15 C H1' 1 15 C H3' 4.250 . 5.000 3.826 3.820 3.832 . 0 0 "[ . 1]" 1
132 1 15 C H5 1 15 C HO2' 4.250 . 5.000 7.002 6.903 7.125 2.125 10 10 [*****-***+] 1
133 1 15 C H1' 1 15 C H6 4.250 . 5.000 3.686 3.682 3.691 . 0 0 "[ . 1]" 1
134 1 14 G H1' 1 15 C H6 4.250 . 5.000 4.907 4.852 4.947 . 0 0 "[ . 1]" 1
135 1 16 A H1' 1 16 A HO2' 4.250 . 5.000 2.392 2.089 2.695 . 0 0 "[ . 1]" 1
136 1 16 A H1' 1 16 A H4' 4.250 . 5.000 3.196 3.179 3.221 . 0 0 "[ . 1]" 1
137 1 16 A H1' 1 16 A H3' 4.250 . 5.000 3.831 3.822 3.841 . 0 0 "[ . 1]" 1
138 1 16 A H3' 1 17 A H8 4.250 . 5.000 3.414 3.378 3.440 . 0 0 "[ . 1]" 1
139 1 16 A H1' 1 16 A H8 4.250 . 5.000 3.832 3.829 3.839 . 0 0 "[ . 1]" 1
140 1 15 C H1' 1 16 A H8 4.250 . 5.000 4.856 4.831 4.881 . 0 0 "[ . 1]" 1
141 1 16 A H2 1 17 A H1' 4.250 . 5.000 3.843 3.768 3.922 . 0 0 "[ . 1]" 1
142 1 5 G H1' 1 16 A H2 4.250 . 5.000 3.768 3.707 3.854 . 0 0 "[ . 1]" 1
143 1 17 A H1' 1 17 A H3' 4.250 . 5.000 3.824 3.813 3.837 . 0 0 "[ . 1]" 1
144 1 17 A H3' 1 18 C H5 4.250 . 5.000 3.989 3.912 4.062 . 0 0 "[ . 1]" 1
145 1 17 A H3' 1 18 C H6 3.250 . 3.500 3.407 3.380 3.422 . 0 0 "[ . 1]" 1
146 1 17 A H3' 1 17 A H8 3.250 . 3.500 2.840 2.816 2.884 . 0 0 "[ . 1]" 1
147 1 17 A HO2' 1 18 C H6 3.250 . 3.500 4.475 3.976 4.986 1.486 1 9 "[+**-* ****]" 1
148 1 17 A H1' 1 17 A H8 4.250 . 5.000 3.831 3.826 3.842 . 0 0 "[ . 1]" 1
149 1 16 A H8 1 17 A H8 4.250 . 5.000 4.653 4.595 4.687 . 0 0 "[ . 1]" 1
150 1 17 A H2 1 18 C H1' 4.250 . 5.000 3.784 3.676 3.841 . 0 0 "[ . 1]" 1
151 1 4 U H1' 1 17 A H2 4.250 . 5.000 3.828 3.745 3.890 . 0 0 "[ . 1]" 1
152 1 16 A H2 1 17 A H2 4.250 . 5.000 4.799 4.738 4.867 . 0 0 "[ . 1]" 1
153 1 18 C H1' 1 18 C H3' 4.250 . 5.000 3.825 3.817 3.835 . 0 0 "[ . 1]" 1
154 1 18 C H3' 1 18 C H6 3.250 . 3.500 2.632 2.603 2.680 . 0 0 "[ . 1]" 1
155 1 18 C H3' 1 19 C H6 3.250 . 3.500 3.503 3.476 3.535 0.035 4 0 "[ . 1]" 1
156 1 18 C HO2' 1 19 C H6 4.250 . 5.000 4.494 4.059 5.089 0.089 4 0 "[ . 1]" 1
157 1 18 C HO2' 1 19 C H1' 4.250 . 5.000 5.157 4.444 6.200 1.200 2 3 "[ + -. * 1]" 1
158 1 18 C H4' 1 18 C H6 4.250 . 5.000 4.139 4.110 4.170 . 0 0 "[ . 1]" 1
159 1 18 C H1' 1 18 C H4' 4.250 . 5.000 3.190 3.154 3.225 . 0 0 "[ . 1]" 1
160 1 18 C H5' 1 18 C H6 4.250 . 5.000 3.775 3.715 3.830 . 0 0 "[ . 1]" 1
161 1 18 C H5'' 1 18 C H6 4.250 . 5.000 4.265 4.200 4.329 . 0 0 "[ . 1]" 1
162 1 18 C H1' 1 18 C H6 4.250 . 5.000 3.674 3.671 3.678 . 0 0 "[ . 1]" 1
163 1 17 A H1' 1 18 C H6 4.250 . 5.000 4.833 4.810 4.848 . 0 0 "[ . 1]" 1
164 1 18 C H5 1 19 C H5 4.250 . 5.000 3.613 3.571 3.651 . 0 0 "[ . 1]" 1
165 1 19 C H1' 1 19 C H3' 4.250 . 5.000 3.881 3.878 3.884 . 0 0 "[ . 1]" 1
166 1 19 C H3' 1 19 C H6 3.250 . 3.500 2.855 2.812 2.914 . 0 0 "[ . 1]" 1
167 1 19 C H3' 1 19 C H5 4.250 . 5.000 4.894 4.821 4.971 . 0 0 "[ . 1]" 1
168 1 19 C H6 1 19 C HO2' 3.250 . 3.500 5.220 4.985 5.385 1.885 8 10 [***-***+**] 1
169 1 19 C H5 1 19 C HO2' 4.250 . 5.000 7.007 6.829 7.269 2.269 8 10 [****-**+**] 1
170 1 19 C H4' 1 19 C H6 4.250 . 5.000 4.169 4.141 4.200 . 0 0 "[ . 1]" 1
171 1 19 C H1' 1 19 C H4' 4.250 . 5.000 3.088 3.054 3.129 . 0 0 "[ . 1]" 1
172 1 19 C H1' 1 19 C H6 4.250 . 5.000 3.652 3.645 3.657 . 0 0 "[ . 1]" 1
173 1 18 C H1' 1 19 C H6 4.250 . 5.000 4.840 4.812 4.877 . 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 40
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 G 0.000 0.000 . 0 "[ . 1]"
1 2 G 0.000 0.000 . 0 "[ . 1]"
1 3 U 0.000 0.000 . 0 "[ . 1]"
1 4 U 0.000 0.000 . 0 "[ . 1]"
1 5 G 0.000 0.000 . 0 "[ . 1]"
1 6 C 0.000 0.000 . 0 "[ . 1]"
1 7 G 0.000 0.000 . 0 "[ . 1]"
1 8 G 0.000 0.000 . 0 "[ . 1]"
1 11 C 0.000 0.000 . 0 "[ . 1]"
1 13 C 0.000 0.000 . 0 "[ . 1]"
1 14 G 0.000 0.000 . 0 "[ . 1]"
1 15 C 0.000 0.000 . 0 "[ . 1]"
1 16 A 0.000 0.000 . 0 "[ . 1]"
1 17 A 0.000 0.000 . 0 "[ . 1]"
1 18 C 0.000 0.000 . 0 "[ . 1]"
1 19 C 0.000 0.000 . 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 G H1 1 19 C N3 1.890 . 2.090 1.934 1.931 1.936 . 0 0 "[ . 1]" 2
2 1 1 G N1 1 19 C N3 2.910 2.710 3.110 2.943 2.938 2.946 . 0 0 "[ . 1]" 2
3 1 1 G H22 1 19 C O2 2.080 . 2.280 2.086 2.079 2.091 . 0 0 "[ . 1]" 2
4 1 1 G N2 1 19 C O2 3.080 2.880 3.280 3.093 3.087 3.100 . 0 0 "[ . 1]" 2
5 1 1 G O6 1 19 C H41 1.710 . 1.910 1.707 1.700 1.711 . 0 0 "[ . 1]" 2
6 1 1 G O6 1 19 C N4 2.720 2.520 2.920 2.716 2.708 2.720 . 0 0 "[ . 1]" 2
7 1 2 G H1 1 18 C N3 1.890 . 2.090 1.913 1.908 1.920 . 0 0 "[ . 1]" 2
8 1 2 G N1 1 18 C N3 2.910 2.710 3.110 2.918 2.914 2.925 . 0 0 "[ . 1]" 2
9 1 2 G H22 1 18 C O2 2.080 . 2.280 2.098 2.087 2.106 . 0 0 "[ . 1]" 2
10 1 2 G N2 1 18 C O2 3.080 2.880 3.280 3.066 3.056 3.073 . 0 0 "[ . 1]" 2
11 1 2 G O6 1 18 C H41 1.710 . 1.910 1.715 1.706 1.724 . 0 0 "[ . 1]" 2
12 1 2 G O6 1 18 C N4 2.720 2.520 2.920 2.721 2.715 2.727 . 0 0 "[ . 1]" 2
13 1 3 U H3 1 17 A N1 1.930 . 2.130 1.935 1.930 1.943 . 0 0 "[ . 1]" 2
14 1 3 U N3 1 17 A N1 2.950 2.750 3.150 2.933 2.927 2.942 . 0 0 "[ . 1]" 2
15 1 3 U O4 1 17 A N6 2.830 2.630 3.030 2.813 2.802 2.831 . 0 0 "[ . 1]" 2
16 1 3 U O4 1 17 A H61 1.820 . 2.020 1.820 1.809 1.842 . 0 0 "[ . 1]" 2
17 1 4 U H3 1 16 A N1 1.930 . 2.130 1.941 1.932 1.947 . 0 0 "[ . 1]" 2
18 1 4 U N3 1 16 A N1 2.950 2.750 3.150 2.938 2.928 2.945 . 0 0 "[ . 1]" 2
19 1 4 U O4 1 16 A N6 2.830 2.630 3.030 2.826 2.820 2.847 . 0 0 "[ . 1]" 2
20 1 4 U O4 1 16 A H61 1.820 . 2.020 1.826 1.820 1.846 . 0 0 "[ . 1]" 2
21 1 5 G H1 1 15 C N3 1.890 . 2.090 1.905 1.903 1.908 . 0 0 "[ . 1]" 2
22 1 5 G N1 1 15 C N3 2.910 2.710 3.110 2.910 2.908 2.914 . 0 0 "[ . 1]" 2
23 1 5 G H22 1 15 C O2 2.080 . 2.280 2.061 2.051 2.073 . 0 0 "[ . 1]" 2
24 1 5 G N2 1 15 C O2 3.080 2.880 3.280 3.040 3.035 3.050 . 0 0 "[ . 1]" 2
25 1 5 G O6 1 15 C H41 1.710 . 1.910 1.719 1.708 1.732 . 0 0 "[ . 1]" 2
26 1 5 G O6 1 15 C N4 2.720 2.520 2.920 2.721 2.710 2.730 . 0 0 "[ . 1]" 2
27 1 6 C N3 1 14 G H1 1.890 . 2.090 1.911 1.902 1.925 . 0 0 "[ . 1]" 2
28 1 6 C N3 1 14 G N1 2.910 2.710 3.110 2.912 2.906 2.922 . 0 0 "[ . 1]" 2
29 1 6 C O2 1 14 G H22 2.080 . 2.280 2.054 2.043 2.093 . 0 0 "[ . 1]" 2
30 1 6 C O2 1 14 G N2 3.080 2.880 3.280 3.051 3.040 3.087 . 0 0 "[ . 1]" 2
31 1 6 C H41 1 14 G O6 1.710 . 1.910 1.720 1.712 1.727 . 0 0 "[ . 1]" 2
32 1 6 C N4 1 14 G O6 2.720 2.520 2.920 2.729 2.721 2.737 . 0 0 "[ . 1]" 2
33 1 7 G H1 1 13 C N3 1.890 . 2.090 1.907 1.898 1.923 . 0 0 "[ . 1]" 2
34 1 7 G N1 1 13 C N3 2.910 2.710 3.110 2.886 2.863 2.903 . 0 0 "[ . 1]" 2
35 1 7 G H22 1 13 C O2 2.080 . 2.280 2.087 2.072 2.108 . 0 0 "[ . 1]" 2
36 1 7 G N2 1 13 C O2 3.080 2.880 3.280 2.990 2.978 3.014 . 0 0 "[ . 1]" 2
37 1 7 G O6 1 13 C H41 1.710 . 1.910 1.744 1.729 1.754 . 0 0 "[ . 1]" 2
38 1 7 G O6 1 13 C N4 2.720 2.520 2.920 2.739 2.730 2.746 . 0 0 "[ . 1]" 2
39 1 8 G N3 1 11 C H42 2.380 2.180 2.580 2.329 2.281 2.354 . 0 0 "[ . 1]" 2
40 1 8 G N3 1 11 C N4 3.110 2.910 3.310 3.224 3.164 3.273 . 0 0 "[ . 1]" 2
stop_
save_
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