NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
539661 |
2lpa   |
18240 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lpa
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 247
_Distance_constraint_stats_list.Viol_count 91
_Distance_constraint_stats_list.Viol_total 20.425
_Distance_constraint_stats_list.Viol_max 0.079
_Distance_constraint_stats_list.Viol_rms 0.0048
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0008
_Distance_constraint_stats_list.Viol_average_violations_only 0.0224
_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 0.379 0.040 7 0 "[ . 1]"
1 2 A 0.390 0.040 7 0 "[ . 1]"
1 3 G 0.011 0.011 5 0 "[ . 1]"
1 4 G 0.229 0.029 9 0 "[ . 1]"
1 5 A 0.229 0.029 9 0 "[ . 1]"
1 6 C 0.116 0.079 6 0 "[ . 1]"
1 7 A 0.002 0.002 6 0 "[ . 1]"
1 8 U 0.439 0.031 3 0 "[ . 1]"
1 9 A 0.465 0.079 6 0 "[ . 1]"
1 10 G 0.381 0.037 6 0 "[ . 1]"
1 11 U 0.481 0.037 6 0 "[ . 1]"
1 12 C 0.309 0.034 9 0 "[ . 1]"
1 13 U 0.010 0.010 5 0 "[ . 1]"
1 14 U 0.102 0.012 10 0 "[ . 1]"
1 15 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 1 G H2' 2.400 . 3.000 2.715 2.708 2.722 . 0 0 "[ . 1]" 1
2 1 1 G H1' 1 1 G H3' 3.150 . 4.500 3.747 3.739 3.752 . 0 0 "[ . 1]" 1
3 1 1 G H1' 1 1 G H4' 3.150 . 4.500 3.397 3.340 3.455 . 0 0 "[ . 1]" 1
4 1 1 G H1' 1 1 G Q5' 4.500 3.000 6.000 4.207 4.159 4.412 . 0 0 "[ . 1]" 1
5 1 1 G H1' 1 1 G H8 3.150 . 4.500 3.756 3.721 3.767 . 0 0 "[ . 1]" 1
6 1 1 G H2' 1 1 G H8 3.150 . 4.500 4.133 4.100 4.240 . 0 0 "[ . 1]" 1
7 1 1 G H3' 1 1 G H8 3.150 . 4.500 3.008 2.963 3.107 . 0 0 "[ . 1]" 1
8 1 1 G H4' 1 1 G H8 4.500 3.000 6.000 4.359 4.329 4.392 . 0 0 "[ . 1]" 1
9 1 1 G Q5' 1 1 G H8 3.150 . 4.500 2.630 2.457 3.621 . 0 0 "[ . 1]" 1
10 1 1 G H1' 1 2 A H1' 5.000 3.000 7.000 5.541 5.470 5.755 . 0 0 "[ . 1]" 1
11 1 1 G H2' 1 2 A H1' 5.000 3.000 7.000 4.017 3.989 4.058 . 0 0 "[ . 1]" 1
12 1 1 G H1' 1 2 A H8 3.150 . 4.500 4.538 4.535 4.540 0.040 7 0 "[ . 1]" 1
13 1 1 G H2' 1 2 A H8 2.400 . 3.000 2.079 2.066 2.118 . 0 0 "[ . 1]" 1
14 1 1 G H3' 1 2 A H8 3.150 . 4.500 3.018 2.861 3.080 . 0 0 "[ . 1]" 1
15 1 1 G H4' 1 2 A H8 5.000 3.000 7.000 5.501 5.433 5.542 . 0 0 "[ . 1]" 1
16 1 1 G Q5' 1 2 A H8 5.000 3.000 7.000 5.160 4.963 5.627 . 0 0 "[ . 1]" 1
17 1 2 A H1' 1 2 A H2 4.500 3.000 6.000 4.783 4.773 4.799 . 0 0 "[ . 1]" 1
18 1 2 A H1' 1 2 A H4' 3.150 . 4.500 3.306 3.280 3.355 . 0 0 "[ . 1]" 1
19 1 2 A H1' 1 2 A Q5' 4.500 3.000 6.000 4.399 4.360 4.408 . 0 0 "[ . 1]" 1
20 1 2 A H1' 1 2 A H8 3.150 . 4.500 3.760 3.731 3.771 . 0 0 "[ . 1]" 1
21 1 2 A H2' 1 2 A H8 4.500 3.000 6.000 4.108 4.085 4.191 . 0 0 "[ . 1]" 1
22 1 2 A H4' 1 2 A H8 4.500 3.000 6.000 4.439 4.414 4.456 . 0 0 "[ . 1]" 1
23 1 2 A Q5' 1 2 A H8 4.500 3.000 6.000 3.715 3.610 3.756 . 0 0 "[ . 1]" 1
24 1 2 A H1' 1 3 G H1' 5.000 3.000 7.000 5.749 4.658 5.939 . 0 0 "[ . 1]" 1
25 1 2 A H2 1 3 G H1' 3.150 . 4.500 3.713 3.613 3.825 . 0 0 "[ . 1]" 1
26 1 2 A H1' 1 3 G H8 4.500 3.000 6.000 4.836 4.673 6.011 0.011 5 0 "[ . 1]" 1
27 1 2 A H2 1 3 G H8 4.500 3.000 6.000 4.678 4.495 5.840 . 0 0 "[ . 1]" 1
28 1 2 A H8 1 3 G H8 5.000 3.000 7.000 4.872 4.382 4.975 . 0 0 "[ . 1]" 1
29 1 3 G H1' 1 3 G H2' 2.400 . 3.000 2.786 2.770 2.815 . 0 0 "[ . 1]" 1
30 1 3 G H1' 1 3 G H3' 3.150 . 4.500 3.766 3.760 3.771 . 0 0 "[ . 1]" 1
31 1 3 G H1' 1 3 G H4' 3.150 . 4.500 3.190 3.124 3.233 . 0 0 "[ . 1]" 1
32 1 3 G H1' 1 3 G Q5' 4.500 3.000 6.000 4.361 4.327 4.373 . 0 0 "[ . 1]" 1
33 1 3 G H1' 1 3 G H8 3.150 . 4.500 3.747 3.647 3.766 . 0 0 "[ . 1]" 1
34 1 3 G H2' 1 3 G H8 4.500 3.000 6.000 4.081 4.019 4.227 . 0 0 "[ . 1]" 1
35 1 3 G H3' 1 3 G H8 3.150 . 4.500 3.129 3.032 3.442 . 0 0 "[ . 1]" 1
36 1 3 G H4' 1 3 G H8 5.000 3.000 7.000 4.520 4.482 4.560 . 0 0 "[ . 1]" 1
37 1 3 G Q5' 1 3 G H8 3.150 . 4.500 3.832 3.268 3.985 . 0 0 "[ . 1]" 1
38 1 3 G H2' 1 4 G H1' 4.500 3.000 6.000 4.086 4.005 4.126 . 0 0 "[ . 1]" 1
39 1 3 G H1' 1 4 G H8 4.500 3.000 6.000 4.730 4.676 4.818 . 0 0 "[ . 1]" 1
40 1 3 G H2' 1 4 G H8 2.400 . 3.000 2.118 2.069 2.150 . 0 0 "[ . 1]" 1
41 1 3 G H3' 1 4 G H8 3.150 . 4.500 3.178 2.978 3.285 . 0 0 "[ . 1]" 1
42 1 4 G H1' 1 4 G H2' 2.400 . 3.000 2.732 2.723 2.743 . 0 0 "[ . 1]" 1
43 1 4 G H1' 1 4 G H3' 4.500 3.000 6.000 3.755 3.751 3.761 . 0 0 "[ . 1]" 1
44 1 4 G H1' 1 4 G H4' 3.150 . 4.500 3.304 3.268 3.345 . 0 0 "[ . 1]" 1
45 1 4 G H1' 1 4 G Q5' 4.500 3.000 6.000 4.399 4.387 4.410 . 0 0 "[ . 1]" 1
46 1 4 G H1' 1 4 G H8 3.150 . 4.500 3.773 3.765 3.792 . 0 0 "[ . 1]" 1
47 1 4 G H2' 1 4 G H8 3.150 . 4.500 4.095 4.034 4.123 . 0 0 "[ . 1]" 1
48 1 4 G H3' 1 4 G H8 3.150 . 4.500 2.999 2.937 3.052 . 0 0 "[ . 1]" 1
49 1 4 G H4' 1 4 G H8 3.150 . 4.500 4.444 4.410 4.476 . 0 0 "[ . 1]" 1
50 1 4 G Q5' 1 4 G H8 3.150 . 4.500 3.739 3.664 3.804 . 0 0 "[ . 1]" 1
51 1 4 G H2' 1 5 A H1' 3.150 . 4.500 4.073 3.950 4.156 . 0 0 "[ . 1]" 1
52 1 4 G H1' 1 5 A H8 3.150 . 4.500 4.523 4.518 4.529 0.029 9 0 "[ . 1]" 1
53 1 4 G H2' 1 5 A H8 2.400 . 3.000 2.028 2.013 2.057 . 0 0 "[ . 1]" 1
54 1 4 G H3' 1 5 A H8 3.150 . 4.500 3.092 2.950 3.177 . 0 0 "[ . 1]" 1
55 1 4 G H8 1 5 A H8 4.500 3.000 6.000 4.659 4.587 4.718 . 0 0 "[ . 1]" 1
56 1 5 A H1' 1 5 A H2 4.500 3.000 6.000 4.776 4.757 4.788 . 0 0 "[ . 1]" 1
57 1 5 A H1' 1 5 A H2' 2.400 . 3.000 2.779 2.759 2.800 . 0 0 "[ . 1]" 1
58 1 5 A H1' 1 5 A H3' 3.150 . 4.500 3.791 3.776 3.800 . 0 0 "[ . 1]" 1
59 1 5 A H1' 1 5 A Q5' 5.000 3.000 7.000 4.392 4.373 4.404 . 0 0 "[ . 1]" 1
60 1 5 A H1' 1 5 A H8 3.150 . 4.500 3.759 3.750 3.769 . 0 0 "[ . 1]" 1
61 1 5 A H2' 1 5 A H8 3.150 . 4.500 4.083 4.059 4.119 . 0 0 "[ . 1]" 1
62 1 5 A H3' 1 5 A H8 3.150 . 4.500 3.182 3.119 3.238 . 0 0 "[ . 1]" 1
63 1 5 A Q5' 1 5 A H8 4.500 3.000 6.000 3.744 3.680 3.818 . 0 0 "[ . 1]" 1
64 1 5 A H1' 1 6 C H1' 4.500 3.000 6.000 5.820 5.740 5.872 . 0 0 "[ . 1]" 1
65 1 5 A H2 1 6 C H1' 3.150 . 4.500 3.512 3.215 3.833 . 0 0 "[ . 1]" 1
66 1 5 A H1' 1 6 C H5 5.000 3.000 7.000 5.713 5.614 5.826 . 0 0 "[ . 1]" 1
67 1 5 A H3' 1 6 C H5 4.500 3.000 6.000 3.657 3.515 3.839 . 0 0 "[ . 1]" 1
68 1 5 A H2' 1 6 C H5 3.150 . 4.500 4.040 3.923 4.198 . 0 0 "[ . 1]" 1
69 1 5 A H8 1 6 C H5 3.150 . 4.500 3.669 3.541 3.811 . 0 0 "[ . 1]" 1
70 1 5 A H1' 1 6 C H6 4.500 3.000 6.000 4.812 4.715 4.893 . 0 0 "[ . 1]" 1
71 1 5 A H2' 1 6 C H6 3.150 . 4.500 2.290 2.232 2.378 . 0 0 "[ . 1]" 1
72 1 5 A H3' 1 6 C H6 3.150 . 4.500 2.845 2.749 2.959 . 0 0 "[ . 1]" 1
73 1 5 A H8 1 6 C H6 4.500 3.000 6.000 4.483 4.425 4.564 . 0 0 "[ . 1]" 1
74 1 6 C H1' 1 6 C H2' 2.400 . 3.000 2.818 2.800 2.832 . 0 0 "[ . 1]" 1
75 1 6 C H1' 1 6 C H3' 3.150 . 4.500 3.820 3.807 3.827 . 0 0 "[ . 1]" 1
76 1 6 C H1' 1 6 C H4' 3.150 . 4.500 3.147 3.095 3.198 . 0 0 "[ . 1]" 1
77 1 6 C H1' 1 6 C H5 5.000 3.000 7.000 5.351 5.330 5.367 . 0 0 "[ . 1]" 1
78 1 6 C H2' 1 6 C H5 4.500 3.000 6.000 5.279 5.220 5.367 . 0 0 "[ . 1]" 1
79 1 6 C H3' 1 6 C H5 4.500 3.000 6.000 4.959 4.903 4.991 . 0 0 "[ . 1]" 1
80 1 6 C H1' 1 6 C Q5' 4.500 3.000 6.000 4.318 4.298 4.345 . 0 0 "[ . 1]" 1
81 1 6 C H1' 1 6 C H6 3.150 . 4.500 3.626 3.598 3.644 . 0 0 "[ . 1]" 1
82 1 6 C H2' 1 6 C H6 3.150 . 4.500 3.848 3.770 3.958 . 0 0 "[ . 1]" 1
83 1 6 C H3' 1 6 C H6 3.150 . 4.500 3.067 2.997 3.129 . 0 0 "[ . 1]" 1
84 1 6 C H4' 1 6 C H6 3.150 . 4.500 4.301 4.280 4.321 . 0 0 "[ . 1]" 1
85 1 6 C Q5' 1 6 C H6 4.500 3.000 6.000 3.697 3.655 3.756 . 0 0 "[ . 1]" 1
86 1 7 A H1' 1 7 A Q5' 5.000 3.000 7.000 4.320 4.317 4.323 . 0 0 "[ . 1]" 1
87 1 6 C H2' 1 7 A H1' 4.500 3.000 6.000 4.452 4.426 4.492 . 0 0 "[ . 1]" 1
88 1 7 A H1' 1 7 A H2' 3.150 . 4.500 3.039 3.033 3.042 . 0 0 "[ . 1]" 1
89 1 7 A H1' 1 7 A H4' 3.150 . 4.500 3.352 3.340 3.365 . 0 0 "[ . 1]" 1
90 1 7 A H1' 1 8 U H4' 5.000 3.000 7.000 6.379 6.158 6.620 . 0 0 "[ . 1]" 1
91 1 7 A H1' 1 8 U H2' 5.000 3.000 7.000 5.677 5.576 5.797 . 0 0 "[ . 1]" 1
92 1 6 C H2' 1 7 A H8 3.150 . 4.500 3.758 3.702 3.823 . 0 0 "[ . 1]" 1
93 1 7 A H2' 1 7 A H8 3.150 . 4.500 2.467 2.427 2.508 . 0 0 "[ . 1]" 1
94 1 7 A H1' 1 7 A H8 3.150 . 4.500 3.923 3.920 3.927 . 0 0 "[ . 1]" 1
95 1 6 C H1' 1 7 A H8 4.500 3.000 6.000 5.828 5.737 5.908 . 0 0 "[ . 1]" 1
96 1 6 C H4' 1 7 A H8 4.500 3.000 6.000 5.156 5.111 5.190 . 0 0 "[ . 1]" 1
97 1 6 C H3' 1 7 A H8 3.150 . 4.500 2.216 2.164 2.263 . 0 0 "[ . 1]" 1
98 1 7 A H3' 1 7 A H8 4.500 3.000 6.000 4.374 4.328 4.404 . 0 0 "[ . 1]" 1
99 1 7 A H4' 1 7 A H8 4.500 3.000 6.000 4.760 4.747 4.776 . 0 0 "[ . 1]" 1
100 1 7 A Q5' 1 7 A H8 3.150 . 4.500 3.739 3.728 3.753 . 0 0 "[ . 1]" 1
101 1 6 C Q5' 1 7 A H8 5.000 3.000 7.000 4.130 4.086 4.163 . 0 0 "[ . 1]" 1
102 1 7 A H8 1 8 U H5 5.000 3.000 7.000 5.719 5.578 5.856 . 0 0 "[ . 1]" 1
103 1 6 C H5 1 7 A H8 5.000 3.000 7.000 5.191 5.110 5.254 . 0 0 "[ . 1]" 1
104 1 6 C H6 1 7 A H8 4.500 3.000 6.000 4.129 4.052 4.217 . 0 0 "[ . 1]" 1
105 1 7 A H8 1 8 U H6 5.000 3.000 7.000 6.651 6.523 6.820 . 0 0 "[ . 1]" 1
106 1 7 A H1' 1 7 A H2 5.000 3.000 7.000 4.583 4.577 4.589 . 0 0 "[ . 1]" 1
107 1 7 A H2 1 8 U H5 5.000 3.000 7.000 4.015 3.816 4.246 . 0 0 "[ . 1]" 1
108 1 8 U H1' 1 8 U H2' 2.400 . 3.000 3.026 3.023 3.028 0.028 2 0 "[ . 1]" 1
109 1 8 U H1' 1 8 U H3' 4.500 3.000 6.000 3.775 3.737 3.804 . 0 0 "[ . 1]" 1
110 1 8 U H1' 1 8 U H4' 3.150 . 4.500 3.172 3.104 3.252 . 0 0 "[ . 1]" 1
111 1 8 U H1' 1 8 U Q5' 5.000 3.000 7.000 4.224 4.190 4.256 . 0 0 "[ . 1]" 1
112 1 8 U H2' 1 8 U H6 2.400 . 3.000 2.690 2.522 2.815 . 0 0 "[ . 1]" 1
113 1 8 U H1' 1 8 U H6 3.150 . 4.500 3.723 3.694 3.750 . 0 0 "[ . 1]" 1
114 1 7 A H1' 1 8 U H6 3.150 . 4.500 3.006 2.856 3.206 . 0 0 "[ . 1]" 1
115 1 7 A H1' 1 8 U H5 3.150 . 4.500 2.625 2.499 2.805 . 0 0 "[ . 1]" 1
116 1 7 A H3' 1 8 U H5 5.000 3.000 7.000 5.354 5.214 5.531 . 0 0 "[ . 1]" 1
117 1 8 U H2' 1 8 U H5 4.500 3.000 6.000 4.637 4.532 4.731 . 0 0 "[ . 1]" 1
118 1 8 U H3' 1 8 U H6 3.150 . 4.500 4.462 4.323 4.531 0.031 3 0 "[ . 1]" 1
119 1 7 A H2' 1 8 U H6 5.000 3.000 7.000 4.907 4.778 5.087 . 0 0 "[ . 1]" 1
120 1 7 A H3' 1 8 U H6 4.500 3.000 6.000 4.683 4.600 4.834 . 0 0 "[ . 1]" 1
121 1 7 A H4' 1 8 U H6 5.000 3.000 7.000 4.618 4.431 4.903 . 0 0 "[ . 1]" 1
122 1 8 U H4' 1 8 U H6 4.500 3.000 6.000 4.431 4.324 4.498 . 0 0 "[ . 1]" 1
123 1 8 U H5' 1 8 U H6 4.500 3.000 6.000 3.603 3.466 3.750 . 0 0 "[ . 1]" 1
124 1 9 A H1' 1 9 A H2' 3.150 . 4.500 2.869 2.763 3.042 . 0 0 "[ . 1]" 1
125 1 9 A H1' 1 9 A H4' 3.150 . 4.500 3.191 3.046 3.339 . 0 0 "[ . 1]" 1
126 1 8 U H4' 1 9 A H1' 4.500 3.000 6.000 3.739 3.082 4.655 . 0 0 "[ . 1]" 1
127 1 8 U Q5' 1 9 A H1' 5.000 3.000 7.000 4.666 4.181 5.547 . 0 0 "[ . 1]" 1
128 1 8 U H1' 1 9 A Q5' 4.500 3.000 6.000 3.369 3.197 3.463 . 0 0 "[ . 1]" 1
129 1 8 U H1' 1 9 A H8 5.000 3.000 7.000 3.423 3.149 3.787 . 0 0 "[ . 1]" 1
130 1 8 U H2' 1 9 A H8 5.000 3.000 7.000 6.397 6.168 6.716 . 0 0 "[ . 1]" 1
131 1 9 A H1' 1 9 A H8 3.150 . 4.500 3.821 3.582 3.926 . 0 0 "[ . 1]" 1
132 1 9 A H2' 1 9 A H8 3.150 . 4.500 2.637 2.256 2.905 . 0 0 "[ . 1]" 1
133 1 9 A H3' 1 9 A H8 3.150 . 4.500 2.941 2.199 4.534 0.034 5 0 "[ . 1]" 1
134 1 8 U H4' 1 9 A H8 4.500 3.000 6.000 5.020 4.727 5.522 . 0 0 "[ . 1]" 1
135 1 6 C H1' 1 9 A H2 5.000 3.000 7.000 5.769 5.174 6.377 . 0 0 "[ . 1]" 1
136 1 7 A H1' 1 9 A H2 4.500 3.000 6.000 3.747 3.032 4.673 . 0 0 "[ . 1]" 1
137 1 9 A H1' 1 9 A H2 5.000 3.000 7.000 4.684 4.485 5.101 . 0 0 "[ . 1]" 1
138 1 6 C H2' 1 9 A H2 3.150 . 4.500 3.889 3.228 4.517 0.017 6 0 "[ . 1]" 1
139 1 8 U H1' 1 9 A H2 4.500 3.000 6.000 5.955 5.840 6.020 0.020 6 0 "[ . 1]" 1
140 1 8 U H4' 1 9 A H2 4.500 3.000 6.000 4.907 4.458 5.532 . 0 0 "[ . 1]" 1
141 1 8 U H5' 1 9 A H2 4.500 3.000 6.000 3.645 3.021 4.230 . 0 0 "[ . 1]" 1
142 1 7 A H3' 1 9 A H2 5.000 3.000 7.000 5.011 4.935 5.244 . 0 0 "[ . 1]" 1
143 1 7 A H4' 1 9 A H2 3.150 . 4.500 2.472 2.376 2.674 . 0 0 "[ . 1]" 1
144 1 7 A Q5' 1 9 A H2 5.000 3.000 7.000 3.856 3.715 4.088 . 0 0 "[ . 1]" 1
145 1 8 U H6 1 9 A H2 4.500 3.000 6.000 4.729 4.303 5.007 . 0 0 "[ . 1]" 1
146 1 7 A H8 1 9 A H2 5.000 3.000 7.000 6.123 5.423 7.002 0.002 6 0 "[ . 1]" 1
147 1 9 A H1' 1 10 G H8 4.500 3.000 6.000 5.569 4.404 6.037 0.037 4 0 "[ . 1]" 1
148 1 9 A H2' 1 10 G H1' 4.500 3.000 6.000 4.454 3.536 6.022 0.022 6 0 "[ . 1]" 1
149 1 10 G H1' 1 10 G Q5' 5.000 3.000 7.000 4.077 4.039 4.103 . 0 0 "[ . 1]" 1
150 1 10 G H1' 1 10 G H4' 3.150 . 4.500 3.117 2.964 3.336 . 0 0 "[ . 1]" 1
151 1 10 G H1' 1 10 G H8 4.500 3.000 6.000 3.919 3.909 3.929 . 0 0 "[ . 1]" 1
152 1 10 G H2' 1 10 G H8 2.400 . 3.000 2.425 2.282 2.552 . 0 0 "[ . 1]" 1
153 1 10 G H3' 1 10 G H8 4.500 3.000 6.000 4.711 4.585 4.842 . 0 0 "[ . 1]" 1
154 1 10 G H8 1 11 U H6 5.000 3.000 7.000 5.271 5.220 5.344 . 0 0 "[ . 1]" 1
155 1 10 G H1' 1 11 U H5 3.150 . 4.500 3.965 3.858 4.069 . 0 0 "[ . 1]" 1
156 1 10 G H8 1 11 U H5 4.500 3.000 6.000 4.058 3.980 4.132 . 0 0 "[ . 1]" 1
157 1 10 G H1' 1 11 U H6 2.400 . 3.000 3.005 2.874 3.037 0.037 6 0 "[ . 1]" 1
158 1 10 G H2' 1 11 U H6 3.150 . 4.500 4.295 4.241 4.346 . 0 0 "[ . 1]" 1
159 1 11 U H1' 1 11 U H2' 2.400 . 3.000 2.732 2.711 2.791 . 0 0 "[ . 1]" 1
160 1 11 U H1' 1 11 U H3' 4.500 3.000 6.000 3.750 3.742 3.762 . 0 0 "[ . 1]" 1
161 1 11 U H1' 1 11 U H4' 3.150 . 4.500 3.364 3.095 3.494 . 0 0 "[ . 1]" 1
162 1 11 U H1' 1 11 U Q5' 5.000 3.000 7.000 4.303 4.275 4.324 . 0 0 "[ . 1]" 1
163 1 11 U H5 1 11 U Q5' 5.000 3.000 7.000 4.611 4.065 5.805 . 0 0 "[ . 1]" 1
164 1 11 U H1' 1 11 U H5 4.500 3.000 6.000 5.363 5.341 5.400 . 0 0 "[ . 1]" 1
165 1 11 U H3' 1 11 U H5 4.500 3.000 6.000 4.552 4.511 4.619 . 0 0 "[ . 1]" 1
166 1 11 U H1' 1 11 U H6 3.150 . 4.500 3.621 3.586 3.672 . 0 0 "[ . 1]" 1
167 1 11 U H2' 1 11 U H6 3.150 . 4.500 3.888 3.620 4.066 . 0 0 "[ . 1]" 1
168 1 11 U H3' 1 11 U H6 3.150 . 4.500 2.732 2.525 2.899 . 0 0 "[ . 1]" 1
169 1 11 U H4' 1 11 U H6 4.500 3.000 6.000 4.103 4.032 4.249 . 0 0 "[ . 1]" 1
170 1 11 U Q5' 1 11 U H6 3.150 . 4.500 2.645 2.145 3.735 . 0 0 "[ . 1]" 1
171 1 5 A H2 1 12 C H1' 3.150 . 4.500 2.829 2.643 3.024 . 0 0 "[ . 1]" 1
172 1 11 U H2' 1 12 C H5 4.500 3.000 6.000 3.957 3.862 4.000 . 0 0 "[ . 1]" 1
173 1 11 U H5 1 12 C H5 4.500 3.000 6.000 3.516 3.363 3.624 . 0 0 "[ . 1]" 1
174 1 11 U H3' 1 12 C H5 3.150 . 4.500 3.833 3.613 4.304 . 0 0 "[ . 1]" 1
175 1 11 U H6 1 12 C H5 4.500 3.000 6.000 4.031 3.956 4.113 . 0 0 "[ . 1]" 1
176 1 11 U H1' 1 12 C H6 3.150 . 4.500 4.531 4.529 4.534 0.034 9 0 "[ . 1]" 1
177 1 11 U H3' 1 12 C H6 3.150 . 4.500 3.091 2.916 3.428 . 0 0 "[ . 1]" 1
178 1 11 U H2' 1 12 C H6 2.400 . 3.000 2.094 2.038 2.121 . 0 0 "[ . 1]" 1
179 1 12 C H1' 1 12 C H2' 2.400 . 3.000 2.785 2.770 2.816 . 0 0 "[ . 1]" 1
180 1 12 C H1' 1 12 C H3' 3.150 . 4.500 3.780 3.774 3.786 . 0 0 "[ . 1]" 1
181 1 12 C H1' 1 12 C H4' 3.150 . 4.500 3.229 3.122 3.283 . 0 0 "[ . 1]" 1
182 1 12 C H1' 1 12 C H6 3.150 . 4.500 3.590 3.569 3.616 . 0 0 "[ . 1]" 1
183 1 12 C H3' 1 12 C H6 3.150 . 4.500 3.043 2.942 3.125 . 0 0 "[ . 1]" 1
184 1 12 C H2' 1 13 U H5 3.150 . 4.500 3.938 3.889 4.003 . 0 0 "[ . 1]" 1
185 1 12 C H3' 1 13 U H5 3.150 . 4.500 3.789 3.666 3.978 . 0 0 "[ . 1]" 1
186 1 12 C H3' 1 13 U H6 3.150 . 4.500 3.180 3.075 3.398 . 0 0 "[ . 1]" 1
187 1 12 C H2' 1 13 U H6 2.400 . 3.000 2.254 2.222 2.294 . 0 0 "[ . 1]" 1
188 1 13 U H1' 1 13 U H2' 2.400 . 3.000 2.771 2.765 2.778 . 0 0 "[ . 1]" 1
189 1 13 U H1' 1 13 U H4' 3.150 . 4.500 3.249 3.235 3.263 . 0 0 "[ . 1]" 1
190 1 13 U H1' 1 13 U H6 3.150 . 4.500 3.663 3.653 3.675 . 0 0 "[ . 1]" 1
191 1 13 U H2' 1 13 U H6 3.150 . 4.500 3.796 3.737 3.835 . 0 0 "[ . 1]" 1
192 1 13 U Q5' 1 13 U H6 3.150 . 4.500 3.576 3.551 3.591 . 0 0 "[ . 1]" 1
193 1 2 A H2 1 14 U H1' 5.000 3.000 7.000 5.349 5.288 5.381 . 0 0 "[ . 1]" 1
194 1 2 A H2 1 14 U H2' 5.000 3.000 7.000 5.391 5.320 5.452 . 0 0 "[ . 1]" 1
195 1 13 U H2' 1 14 U H1' 3.150 . 4.500 4.342 4.247 4.510 0.010 5 0 "[ . 1]" 1
196 1 13 U H2' 1 14 U H5 3.150 . 4.500 3.416 3.198 3.502 . 0 0 "[ . 1]" 1
197 1 13 U H3' 1 14 U H5 3.150 . 4.500 4.088 4.016 4.292 . 0 0 "[ . 1]" 1
198 1 13 U H2' 1 14 U H6 2.400 . 3.000 2.160 2.132 2.243 . 0 0 "[ . 1]" 1
199 1 14 U H1' 1 14 U H2' 2.400 . 3.000 2.782 2.776 2.797 . 0 0 "[ . 1]" 1
200 1 14 U H1' 1 14 U H3' 3.150 . 4.500 3.770 3.764 3.781 . 0 0 "[ . 1]" 1
201 1 14 U H1' 1 14 U H4' 3.150 . 4.500 3.209 3.173 3.222 . 0 0 "[ . 1]" 1
202 1 14 U H3' 1 14 U H5 3.150 . 4.500 4.509 4.507 4.512 0.012 10 0 "[ . 1]" 1
203 1 14 U H1' 1 14 U H6 3.150 . 4.500 3.686 3.674 3.708 . 0 0 "[ . 1]" 1
204 1 14 U H2' 1 14 U H6 3.150 . 4.500 3.671 3.534 3.715 . 0 0 "[ . 1]" 1
205 1 14 U H3' 1 14 U H6 3.150 . 4.500 2.540 2.450 2.575 . 0 0 "[ . 1]" 1
206 1 14 U H4' 1 14 U H6 4.500 3.000 6.000 4.178 4.172 4.191 . 0 0 "[ . 1]" 1
207 1 2 A H2 1 15 C H1' 3.150 . 4.500 3.724 3.569 4.106 . 0 0 "[ . 1]" 1
208 1 2 A H2 1 15 C H2' 5.000 3.000 7.000 5.875 5.761 6.193 . 0 0 "[ . 1]" 1
209 1 14 U H1' 1 15 C H1' 4.500 3.000 6.000 5.533 5.479 5.592 . 0 0 "[ . 1]" 1
210 1 14 U H2' 1 15 C H1' 3.150 . 4.500 4.046 4.016 4.085 . 0 0 "[ . 1]" 1
211 1 14 U H2' 1 15 C H5 3.150 . 4.500 3.757 3.645 3.847 . 0 0 "[ . 1]" 1
212 1 14 U H6 1 15 C H5 4.500 3.000 6.000 4.115 3.880 4.205 . 0 0 "[ . 1]" 1
213 1 14 U H1' 1 15 C H6 4.500 3.000 6.000 4.881 4.838 4.956 . 0 0 "[ . 1]" 1
214 1 14 U H2' 1 15 C H6 2.400 . 3.000 2.224 2.192 2.242 . 0 0 "[ . 1]" 1
215 1 14 U H3' 1 15 C H6 3.150 . 4.500 3.410 3.382 3.455 . 0 0 "[ . 1]" 1
216 1 14 U H6 1 15 C H6 4.500 3.000 6.000 4.697 4.590 4.745 . 0 0 "[ . 1]" 1
217 1 15 C H1' 1 15 C H2' 2.400 . 3.000 2.816 2.808 2.826 . 0 0 "[ . 1]" 1
218 1 15 C H1' 1 15 C H3' 3.150 . 4.500 3.799 3.786 3.806 . 0 0 "[ . 1]" 1
219 1 15 C H1' 1 15 C H4' 3.150 . 4.500 3.175 3.145 3.199 . 0 0 "[ . 1]" 1
220 1 15 C H1' 1 15 C Q5' 4.500 3.000 6.000 4.341 4.332 4.353 . 0 0 "[ . 1]" 1
221 1 15 C H1' 1 15 C H6 3.150 . 4.500 3.687 3.670 3.704 . 0 0 "[ . 1]" 1
222 1 15 C H2' 1 15 C H6 3.150 . 4.500 3.653 3.592 3.699 . 0 0 "[ . 1]" 1
223 1 15 C H3' 1 15 C H6 2.400 . 3.000 2.668 2.545 2.782 . 0 0 "[ . 1]" 1
224 1 15 C H4' 1 15 C H6 3.150 . 4.500 4.228 4.201 4.266 . 0 0 "[ . 1]" 1
225 1 15 C Q5' 1 15 C H6 3.150 . 4.500 3.648 3.617 3.702 . 0 0 "[ . 1]" 1
226 1 3 G H1 1 4 G H1' 4.000 . 6.000 4.883 4.709 5.013 . 0 0 "[ . 1]" 1
227 1 4 G H1 1 5 A H1' 4.000 . 6.000 4.998 4.794 5.129 . 0 0 "[ . 1]" 1
228 1 4 G H1 1 5 A H2 4.000 . 6.000 4.302 4.126 4.454 . 0 0 "[ . 1]" 1
229 1 6 C Q4 1 9 A H2 4.000 . 6.000 5.271 4.604 6.079 0.079 6 0 "[ . 1]" 1
230 1 8 U H5 1 9 A H2 5.000 3.000 7.000 5.858 5.099 6.381 . 0 0 "[ . 1]" 1
231 1 4 G H1 1 11 U H3 4.000 . 6.000 4.675 4.535 4.785 . 0 0 "[ . 1]" 1
232 1 10 G H1 1 11 U H3 4.000 . 6.000 3.458 3.394 3.488 . 0 0 "[ . 1]" 1
233 1 11 U H1' 1 11 U H3 4.000 . 6.000 4.616 4.568 4.653 . 0 0 "[ . 1]" 1
234 1 4 G H1 1 12 C H1' 4.000 . 6.000 5.095 5.010 5.228 . 0 0 "[ . 1]" 1
235 1 3 G H1 1 13 U H1' 4.000 . 6.000 4.402 4.378 4.456 . 0 0 "[ . 1]" 1
236 1 3 G H1 1 13 U H2' 5.000 3.000 7.000 4.594 4.508 4.875 . 0 0 "[ . 1]" 1
237 1 4 G H1 1 13 U H2' 5.000 3.000 7.000 5.867 5.783 5.977 . 0 0 "[ . 1]" 1
238 1 4 G H1 1 13 U H3 4.000 . 6.000 3.609 3.543 3.639 . 0 0 "[ . 1]" 1
239 1 4 G H1' 1 13 U H3 5.000 3.000 7.000 6.875 6.748 6.999 . 0 0 "[ . 1]" 1
240 1 12 C H41 1 13 U H6 4.000 . 6.000 5.807 5.740 5.840 . 0 0 "[ . 1]" 1
241 1 13 U H1' 1 13 U H3 4.000 . 6.000 4.634 4.627 4.639 . 0 0 "[ . 1]" 1
242 1 13 U H2' 1 13 U H3 5.000 3.000 7.000 4.632 4.605 4.671 . 0 0 "[ . 1]" 1
243 1 3 G H1 1 14 U H1' 4.000 . 6.000 4.355 4.187 5.125 . 0 0 "[ . 1]" 1
244 1 13 U H3 1 14 U H1' 5.000 3.000 7.000 5.810 5.646 6.542 . 0 0 "[ . 1]" 1
245 1 13 U H3 1 14 U H6 5.000 3.000 7.000 4.949 4.821 5.265 . 0 0 "[ . 1]" 1
246 1 3 G H1 1 14 U H6 5.000 3.000 7.000 4.931 4.738 5.352 . 0 0 "[ . 1]" 1
247 1 14 U H6 1 15 C H42 5.000 3.000 7.000 5.447 5.118 5.617 . 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 15
_Distance_constraint_stats_list.Viol_count 37
_Distance_constraint_stats_list.Viol_total 1.691
_Distance_constraint_stats_list.Viol_max 0.012
_Distance_constraint_stats_list.Viol_rms 0.0024
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0046
_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 A 0.042 0.010 5 0 "[ . 1]"
1 3 G 0.041 0.009 8 0 "[ . 1]"
1 4 G 0.026 0.010 5 0 "[ . 1]"
1 5 A 0.005 0.005 5 0 "[ . 1]"
1 6 C 0.055 0.012 3 0 "[ . 1]"
1 10 G 0.055 0.012 3 0 "[ . 1]"
1 11 U 0.005 0.005 5 0 "[ . 1]"
1 12 C 0.026 0.010 5 0 "[ . 1]"
1 13 U 0.041 0.009 8 0 "[ . 1]"
1 14 U 0.042 0.010 5 0 "[ . 1]"
1 15 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 6 C O2 1 10 G H22 1.920 . 2.100 1.965 1.933 1.988 . 0 0 "[ . 1]" 2
2 1 6 C N3 1 10 G H1 1.920 . 2.100 2.096 2.072 2.112 0.012 3 0 "[ . 1]" 2
3 1 6 C Q4 1 10 G O6 1.920 . 2.100 2.101 2.096 2.105 0.005 1 0 "[ . 1]" 2
4 1 1 G H22 1 15 C O2 1.920 . 2.100 2.013 1.992 2.047 . 0 0 "[ . 1]" 2
5 1 1 G H1 1 15 C N3 1.920 . 2.100 2.080 2.068 2.087 . 0 0 "[ . 1]" 2
6 1 1 G O6 1 15 C H41 1.920 . 2.100 2.037 2.003 2.086 . 0 0 "[ . 1]" 2
7 1 4 G H22 1 12 C O2 1.920 . 2.100 2.020 1.987 2.063 . 0 0 "[ . 1]" 2
8 1 4 G H1 1 12 C N3 1.920 . 2.100 2.062 2.049 2.077 . 0 0 "[ . 1]" 2
9 1 4 G O6 1 12 C H41 1.920 . 2.100 2.091 2.046 2.110 0.010 5 0 "[ . 1]" 2
10 1 2 A N1 1 14 U H3 1.920 . 2.100 2.017 2.005 2.047 . 0 0 "[ . 1]" 2
11 1 2 A H61 1 14 U O4 1.920 . 2.100 2.104 2.102 2.110 0.010 5 0 "[ . 1]" 2
12 1 5 A N1 1 11 U H3 1.920 . 2.100 2.024 1.995 2.054 . 0 0 "[ . 1]" 2
13 1 5 A H61 1 11 U O4 1.920 . 2.100 2.019 1.957 2.105 0.005 5 0 "[ . 1]" 2
14 1 3 G O6 1 13 U H3 1.920 . 2.100 2.094 1.997 2.109 0.009 8 0 "[ . 1]" 2
15 1 3 G H1 1 13 U O2 1.920 . 2.100 1.934 1.910 2.051 . 0 0 "[ . 1]" 2
stop_
save_
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