NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
500649 |
2l8q   |
17423 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l8q
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 181
_Distance_constraint_stats_list.Viol_count 638
_Distance_constraint_stats_list.Viol_total 994.950
_Distance_constraint_stats_list.Viol_max 0.439
_Distance_constraint_stats_list.Viol_rms 0.0845
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0550
_Distance_constraint_stats_list.Viol_average_violations_only 0.1559
_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 DC 0.755 0.261 5 0 "[ . 1]"
1 2 DG 5.899 0.261 5 0 "[ . 1]"
1 3 DC 6.421 0.202 10 0 "[ . 1]"
1 4 DA 7.387 0.262 10 0 "[ . 1]"
1 5 DT 3.433 0.255 7 0 "[ . 1]"
1 6 DG 5.617 0.439 1 0 "[ . 1]"
1 7 DC 10.820 0.439 1 0 "[ . 1]"
1 8 DT 2.591 0.240 1 0 "[ . 1]"
1 9 DA 12.279 0.290 10 0 "[ . 1]"
1 10 DC 11.673 0.290 10 0 "[ . 1]"
1 11 DG 10.702 0.261 10 0 "[ . 1]"
1 12 DC 4.223 0.210 7 0 "[ . 1]"
2 1 DG 1.511 0.161 5 0 "[ . 1]"
2 2 DC 6.656 0.284 3 0 "[ . 1]"
2 3 DG 9.871 0.264 10 0 "[ . 1]"
2 4 DT 4.944 0.264 10 0 "[ . 1]"
2 5 DA 5.593 0.267 2 0 "[ . 1]"
2 6 DG 6.339 0.315 6 0 "[ . 1]"
2 7 DC 5.438 0.315 6 0 "[ . 1]"
2 8 DA 6.078 0.253 1 0 "[ . 1]"
2 9 DT 5.189 0.245 9 0 "[ . 1]"
2 10 DG 9.861 0.305 9 0 "[ . 1]"
2 11 DC 8.124 0.428 8 0 "[ . 1]"
2 12 DG 0.208 0.184 6 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 DC H2' 1 1 DC H6 . . 2.732 2.371 2.169 2.856 0.123 3 0 "[ . 1]" 1
2 1 1 DC H2'' 1 1 DC H6 . . 4.010 3.765 3.257 4.139 0.129 3 0 "[ . 1]" 1
3 1 1 DC H1' 1 2 DG H8 . . 4.304 3.830 2.827 4.506 0.202 3 0 "[ . 1]" 1
4 1 1 DC H2' 1 2 DG H8 . . 3.732 3.247 2.336 3.993 0.261 5 0 "[ . 1]" 1
5 1 1 DC H2'' 1 2 DG H8 . . 3.485 2.279 2.213 2.487 . 0 0 "[ . 1]" 1
6 1 2 DG H1' 1 2 DG H8 . . 4.328 3.891 3.870 3.898 . 0 0 "[ . 1]" 1
7 1 2 DG H3' 1 2 DG H8 . . 4.559 4.337 4.202 4.402 . 0 0 "[ . 1]" 1
8 1 2 DG H2' 1 2 DG H8 . . 2.815 2.299 2.243 2.320 . 0 0 "[ . 1]" 1
9 1 2 DG H2'' 1 2 DG H8 . . 3.488 3.682 3.668 3.702 0.214 5 0 "[ . 1]" 1
10 1 2 DG H1' 1 3 DC H6 . . 3.232 3.401 3.390 3.407 0.176 2 0 "[ . 1]" 1
11 1 2 DG H2' 1 3 DC H6 . . 3.229 3.406 3.365 3.431 0.202 10 0 "[ . 1]" 1
12 1 2 DG H2'' 1 3 DC H6 . . 2.924 2.181 2.146 2.214 . 0 0 "[ . 1]" 1
13 1 3 DC H1' 1 3 DC H6 . . 3.715 3.754 3.752 3.760 0.045 10 0 "[ . 1]" 1
14 1 2 DG H8 1 3 DC H5 . . 4.190 3.460 3.378 3.536 . 0 0 "[ . 1]" 1
15 1 3 DC H1' 1 4 DA H8 . . 3.605 3.776 3.759 3.805 0.201 10 0 "[ . 1]" 1
16 1 3 DC H2' 1 4 DA H8 . . 3.736 3.495 3.191 3.788 0.052 6 0 "[ . 1]" 1
17 1 3 DC H2'' 1 4 DA H8 . . 3.220 2.241 2.190 2.331 . 0 0 "[ . 1]" 1
18 1 4 DA H1' 1 4 DA H8 . . 3.812 3.902 3.883 3.909 0.096 3 0 "[ . 1]" 1
19 1 4 DA H3' 1 4 DA H8 . . 4.214 4.297 4.173 4.476 0.262 10 0 "[ . 1]" 1
20 1 4 DA H2' 1 4 DA H8 . . 2.660 2.318 2.282 2.360 . 0 0 "[ . 1]" 1
21 1 4 DA H2'' 1 4 DA H8 . . 3.590 3.724 3.544 3.754 0.164 6 0 "[ . 1]" 1
22 1 4 DA H1' 1 5 DT H6 . . 3.610 3.719 3.521 3.792 0.182 7 0 "[ . 1]" 1
23 1 4 DA H2' 1 5 DT H6 . . 3.760 3.570 3.381 3.975 0.215 10 0 "[ . 1]" 1
24 1 4 DA H2'' 1 5 DT H6 . . 2.917 2.384 2.257 2.469 . 0 0 "[ . 1]" 1
25 1 5 DT H1' 1 5 DT H6 . . 3.808 3.746 3.736 3.754 . 0 0 "[ . 1]" 1
26 1 4 DA H8 1 5 DT M7 . . 3.536 2.911 2.802 3.009 . 0 0 "[ . 1]" 1
27 1 5 DT H6 1 5 DT M7 . . 3.103 2.245 2.240 2.250 . 0 0 "[ . 1]" 1
28 1 5 DT H3' 1 5 DT H6 . . 5.654 4.075 3.832 4.397 . 0 0 "[ . 1]" 1
29 1 5 DT H2' 1 5 DT H6 . . 2.686 2.312 2.197 2.407 . 0 0 "[ . 1]" 1
30 1 5 DT H2'' 1 5 DT H6 . . 3.618 3.707 3.420 3.792 0.174 9 0 "[ . 1]" 1
31 1 5 DT H1' 1 6 DG H8 . . 3.937 3.832 3.101 4.113 0.176 1 0 "[ . 1]" 1
32 1 5 DT H2' 1 6 DG H8 . . 3.676 3.332 2.910 3.931 0.255 7 0 "[ . 1]" 1
33 1 5 DT H2'' 1 6 DG H8 . . 3.292 2.299 2.161 2.563 . 0 0 "[ . 1]" 1
34 1 6 DG H1' 1 6 DG H8 . . 3.988 3.911 3.895 3.931 . 0 0 "[ . 1]" 1
35 1 5 DT H3 1 6 DG H1 . . 4.801 4.380 4.128 4.597 . 0 0 "[ . 1]" 1
36 1 6 DG H3' 1 6 DG H8 . . 4.852 4.467 4.247 4.732 . 0 0 "[ . 1]" 1
37 1 6 DG H2' 1 6 DG H8 . . 2.776 2.470 2.349 2.650 . 0 0 "[ . 1]" 1
38 1 6 DG H1' 1 7 DC H6 . . 3.032 3.167 2.599 3.270 0.237 8 0 "[ . 1]" 1
39 1 6 DG H2' 1 7 DC H6 . . 3.264 3.482 3.370 3.703 0.439 1 0 "[ . 1]" 1
40 1 6 DG H2'' 1 7 DC H6 . . 2.814 2.144 2.023 2.374 . 0 0 "[ . 1]" 1
41 1 7 DC H1' 1 7 DC H6 . . 3.431 3.679 3.658 3.702 0.271 1 0 "[ . 1]" 1
42 1 6 DG H8 1 7 DC H5 . . 3.822 3.711 3.562 3.985 0.163 7 0 "[ . 1]" 1
43 1 7 DC H2' 1 7 DC H6 . . 2.575 2.337 2.261 2.427 . 0 0 "[ . 1]" 1
44 1 7 DC H2'' 1 7 DC H6 . . 3.499 3.706 3.641 3.783 0.283 10 0 "[ . 1]" 1
45 1 7 DC H1' 1 8 DT H6 . . 3.890 3.893 3.782 4.065 0.175 6 0 "[ . 1]" 1
46 1 8 DT H1' 1 8 DT H6 . . 3.808 3.746 3.701 3.756 . 0 0 "[ . 1]" 1
47 1 7 DC H6 1 8 DT M7 . . 3.454 3.301 2.994 3.610 0.156 8 0 "[ . 1]" 1
48 1 7 DC H5 1 8 DT M7 . . 4.405 3.597 3.059 4.221 . 0 0 "[ . 1]" 1
49 1 8 DT H6 1 8 DT M7 . . 3.102 2.250 2.239 2.260 . 0 0 "[ . 1]" 1
50 1 8 DT H1' 1 9 DA H8 . . 3.778 3.937 3.866 4.018 0.240 1 0 "[ . 1]" 1
51 1 8 DT H2' 1 9 DA H8 . . 3.767 3.288 2.446 3.620 . 0 0 "[ . 1]" 1
52 1 8 DT H2'' 1 9 DA H8 . . 3.158 2.377 2.175 2.528 . 0 0 "[ . 1]" 1
53 1 9 DA H1' 1 9 DA H8 . . 3.713 3.879 3.862 3.886 0.173 2 0 "[ . 1]" 1
54 1 9 DA H3' 1 9 DA H8 . . 4.182 4.353 4.157 4.464 0.282 10 0 "[ . 1]" 1
55 1 9 DA H2' 1 9 DA H8 . . 2.534 2.263 2.231 2.277 . 0 0 "[ . 1]" 1
56 1 9 DA H2'' 1 9 DA H8 . . 3.391 3.594 3.472 3.637 0.246 7 0 "[ . 1]" 1
57 1 9 DA H1' 1 10 DC H6 . . 3.295 3.469 3.455 3.515 0.220 8 0 "[ . 1]" 1
58 1 9 DA H2' 1 10 DC H6 . . 3.461 3.643 3.592 3.751 0.290 10 0 "[ . 1]" 1
59 1 9 DA H2'' 1 10 DC H6 . . 2.898 2.248 2.099 2.410 . 0 0 "[ . 1]" 1
60 1 10 DC H1' 1 10 DC H6 . . 3.574 3.731 3.714 3.739 0.165 6 0 "[ . 1]" 1
61 1 9 DA H8 1 10 DC H5 . . 3.642 3.524 3.277 3.800 0.158 10 0 "[ . 1]" 1
62 1 10 DC H2' 1 10 DC H6 . . 2.443 2.265 2.236 2.353 . 0 0 "[ . 1]" 1
63 1 10 DC H2'' 1 10 DC H6 . . 3.468 3.674 3.648 3.728 0.260 8 0 "[ . 1]" 1
64 1 10 DC H1' 1 11 DG H8 . . 3.775 3.899 3.808 3.946 0.171 10 0 "[ . 1]" 1
65 1 10 DC H2' 1 11 DG H8 . . 3.390 3.539 3.533 3.549 0.159 10 0 "[ . 1]" 1
66 1 10 DC H2'' 1 11 DG H8 . . 3.259 2.302 2.170 2.355 . 0 0 "[ . 1]" 1
67 1 11 DG H1' 1 11 DG H8 . . 3.768 3.867 3.859 3.872 0.104 7 0 "[ . 1]" 1
68 1 11 DG H3' 1 11 DG H8 . . 4.253 4.334 4.300 4.365 0.113 3 0 "[ . 1]" 1
69 1 11 DG H2' 1 11 DG H8 . . 2.479 2.207 2.198 2.217 . 0 0 "[ . 1]" 1
70 1 11 DG H2'' 1 11 DG H8 . . 3.308 3.550 3.546 3.569 0.261 10 0 "[ . 1]" 1
71 1 11 DG H1' 1 12 DC H6 . . 3.094 3.273 3.265 3.286 0.192 3 0 "[ . 1]" 1
72 1 11 DG H2' 1 12 DC H6 . . 3.098 3.296 3.275 3.308 0.210 7 0 "[ . 1]" 1
73 1 11 DG H2'' 1 12 DC H6 . . 2.620 2.148 2.114 2.161 . 0 0 "[ . 1]" 1
74 1 12 DC H1' 1 12 DC H6 . . 3.709 3.755 3.749 3.759 0.050 5 0 "[ . 1]" 1
75 1 11 DG H8 1 12 DC H5 . . 3.650 3.334 3.275 3.370 . 0 0 "[ . 1]" 1
76 1 12 DC H2' 1 12 DC H6 . . 2.519 2.364 2.332 2.394 . 0 0 "[ . 1]" 1
77 1 12 DC H41 2 1 DG H1 . . 4.225 2.674 2.641 2.689 . 0 0 "[ . 1]" 1
78 1 12 DC H42 2 1 DG H1 . . 5.250 4.227 4.194 4.242 . 0 0 "[ . 1]" 1
79 2 1 DG H2' 2 1 DG H8 . . 4.159 2.311 2.284 2.342 . 0 0 "[ . 1]" 1
80 2 1 DG H1' 2 2 DC H6 . . 3.001 3.044 2.594 3.162 0.161 5 0 "[ . 1]" 1
81 2 1 DG H2'' 2 2 DC H6 . . 2.694 2.354 2.199 2.841 0.147 3 0 "[ . 1]" 1
82 2 2 DC H1' 2 2 DC H6 . . 3.420 3.692 3.687 3.704 0.284 3 0 "[ . 1]" 1
83 1 11 DG H1 2 2 DC H41 . . 4.174 2.621 2.576 2.727 . 0 0 "[ . 1]" 1
84 1 11 DG H1 2 2 DC H42 . . 4.565 4.175 4.135 4.269 . 0 0 "[ . 1]" 1
85 2 2 DC H2' 2 2 DC H6 . . 2.194 2.263 2.244 2.291 0.098 8 0 "[ . 1]" 1
86 2 2 DC H1' 2 3 DG H8 . . 3.571 3.744 3.727 3.750 0.179 10 0 "[ . 1]" 1
87 2 2 DC H2' 2 3 DG H8 . . 3.643 3.221 3.127 3.371 . 0 0 "[ . 1]" 1
88 2 2 DC H2'' 2 3 DG H8 . . 3.128 2.201 2.169 2.270 . 0 0 "[ . 1]" 1
89 2 3 DG H1' 2 3 DG H8 . . 3.966 3.890 3.877 3.895 . 0 0 "[ . 1]" 1
90 1 9 DA H2 2 3 DG H1 . . 4.067 4.198 3.835 4.261 0.195 8 0 "[ . 1]" 1
91 1 10 DC H41 2 3 DG H1 . . 3.306 2.617 2.306 2.663 . 0 0 "[ . 1]" 1
92 1 10 DC H42 2 3 DG H1 . . 4.021 4.167 3.884 4.207 0.186 3 0 "[ . 1]" 1
93 1 11 DG H1 2 3 DG H1 . . 4.700 3.903 3.794 4.032 . 0 0 "[ . 1]" 1
94 2 2 DC H41 2 3 DG H1 . . 5.531 4.290 4.079 4.426 . 0 0 "[ . 1]" 1
95 2 3 DG H3' 2 3 DG H8 . . 4.368 4.436 4.380 4.632 0.264 10 0 "[ . 1]" 1
96 2 3 DG H2' 2 3 DG H8 . . 2.659 2.302 2.263 2.349 . 0 0 "[ . 1]" 1
97 2 3 DG H2'' 2 3 DG H8 . . 3.432 3.612 3.541 3.641 0.209 5 0 "[ . 1]" 1
98 2 3 DG H1' 2 4 DT H6 . . 3.499 3.656 3.642 3.675 0.175 10 0 "[ . 1]" 1
99 2 3 DG H2' 2 4 DT H6 . . 3.700 3.775 3.507 3.937 0.237 10 0 "[ . 1]" 1
100 2 3 DG H2'' 2 4 DT H6 . . 2.882 2.381 2.233 2.443 . 0 0 "[ . 1]" 1
101 2 4 DT H1' 2 4 DT H6 . . 3.744 3.744 3.710 3.752 0.008 2 0 "[ . 1]" 1
102 2 3 DG H8 2 4 DT M7 . . 3.617 2.816 2.689 2.981 . 0 0 "[ . 1]" 1
103 2 4 DT H6 2 4 DT M7 . . 3.055 2.246 2.242 2.253 . 0 0 "[ . 1]" 1
104 1 9 DA H2 2 4 DT H3 . . 3.250 2.771 2.647 2.831 . 0 0 "[ . 1]" 1
105 2 3 DG H1 2 4 DT H3 . . 4.452 3.371 3.293 3.537 . 0 0 "[ . 1]" 1
106 2 4 DT H2' 2 4 DT H6 . . 2.578 2.214 2.191 2.294 . 0 0 "[ . 1]" 1
107 2 4 DT H2'' 2 4 DT H6 . . 3.434 3.608 3.589 3.698 0.264 10 0 "[ . 1]" 1
108 2 4 DT H1' 2 5 DA H8 . . 4.067 4.104 3.911 4.261 0.194 5 0 "[ . 1]" 1
109 2 4 DT H2' 2 5 DA H8 . . 4.145 3.366 2.988 3.535 . 0 0 "[ . 1]" 1
110 2 4 DT H2'' 2 5 DA H8 . . 3.556 2.614 2.291 2.903 . 0 0 "[ . 1]" 1
111 2 5 DA H1' 2 5 DA H8 . . 3.942 3.887 3.793 3.918 . 0 0 "[ . 1]" 1
112 1 8 DT H3 2 5 DA H2 . . 3.058 2.740 2.677 2.863 . 0 0 "[ . 1]" 1
113 2 5 DA H3' 2 5 DA H8 . . 4.283 4.395 4.272 4.549 0.267 2 0 "[ . 1]" 1
114 2 5 DA H2' 2 5 DA H8 . . 2.764 2.382 2.200 2.440 . 0 0 "[ . 1]" 1
115 2 5 DA H2'' 2 5 DA H8 . . 3.589 3.666 3.053 3.825 0.236 5 0 "[ . 1]" 1
116 2 5 DA H1' 2 6 DG H8 . . 4.134 3.723 2.529 4.188 0.054 8 0 "[ . 1]" 1
117 2 5 DA H2' 2 6 DG H8 . . 4.192 3.844 3.479 4.406 0.214 7 0 "[ . 1]" 1
118 2 5 DA H2'' 2 6 DG H8 . . 3.568 2.507 2.289 2.821 . 0 0 "[ . 1]" 1
119 2 6 DG H1' 2 6 DG H8 . . 4.681 3.905 3.845 3.917 . 0 0 "[ . 1]" 1
120 1 6 DG H1 2 6 DG H1 . . 3.707 3.416 3.190 3.534 . 0 0 "[ . 1]" 1
121 1 7 DC H41 2 6 DG H1 . . 3.174 2.605 2.516 2.666 . 0 0 "[ . 1]" 1
122 1 7 DC H42 2 6 DG H1 . . 4.044 4.160 4.082 4.211 0.167 5 0 "[ . 1]" 1
123 1 8 DT H3 2 6 DG H1 . . 4.080 3.302 3.237 3.396 . 0 0 "[ . 1]" 1
124 2 5 DA H2 2 6 DG H1 . . 4.248 4.430 4.110 4.498 0.250 10 0 "[ . 1]" 1
125 2 6 DG H2' 2 6 DG H8 . . 3.214 2.511 2.344 3.033 . 0 0 "[ . 1]" 1
126 2 6 DG H2'' 2 6 DG H8 . . 4.084 3.873 3.716 4.312 0.229 6 0 "[ . 1]" 1
127 2 6 DG H1' 2 7 DC H6 . . 3.401 3.554 3.483 3.716 0.315 6 0 "[ . 1]" 1
128 2 6 DG H2' 2 7 DC H6 . . 3.546 3.562 2.603 3.718 0.172 1 0 "[ . 1]" 1
129 2 6 DG H2'' 2 7 DC H6 . . 2.878 2.216 2.085 2.329 . 0 0 "[ . 1]" 1
130 2 7 DC H1' 2 7 DC H6 . . 3.575 3.737 3.716 3.745 0.170 1 0 "[ . 1]" 1
131 2 6 DG H8 2 7 DC H5 . . 4.478 3.900 3.578 4.260 . 0 0 "[ . 1]" 1
132 1 6 DG H1 2 7 DC H41 . . 3.331 2.623 2.579 2.652 . 0 0 "[ . 1]" 1
133 1 6 DG H1 2 7 DC H42 . . 4.285 4.174 4.132 4.205 . 0 0 "[ . 1]" 1
134 2 7 DC H2' 2 7 DC H6 . . 2.569 2.299 2.210 2.568 . 0 0 "[ . 1]" 1
135 2 7 DC H2'' 2 7 DC H6 . . 3.763 3.716 3.593 3.931 0.167 6 0 "[ . 1]" 1
136 2 7 DC H1' 2 8 DA H8 . . 3.730 3.708 3.361 3.919 0.190 1 0 "[ . 1]" 1
137 2 7 DC H2' 2 8 DA H8 . . 3.760 3.469 3.043 3.904 0.144 8 0 "[ . 1]" 1
138 2 7 DC H2'' 2 8 DA H8 . . 3.312 2.286 2.193 2.669 . 0 0 "[ . 1]" 1
139 2 8 DA H1' 2 8 DA H8 . . 3.928 3.900 3.876 3.910 . 0 0 "[ . 1]" 1
140 1 5 DT H3 2 8 DA H2 . . 3.079 2.759 2.690 2.812 . 0 0 "[ . 1]" 1
141 1 6 DG H1 2 8 DA H2 . . 4.398 4.371 3.740 4.604 0.206 6 0 "[ . 1]" 1
142 2 8 DA H3' 2 8 DA H8 . . 4.372 4.215 3.385 4.583 0.211 9 0 "[ . 1]" 1
143 2 8 DA H2' 2 8 DA H8 . . 2.777 2.408 2.326 2.464 . 0 0 "[ . 1]" 1
144 2 8 DA H2'' 2 8 DA H8 . . 3.682 3.832 3.678 3.935 0.253 1 0 "[ . 1]" 1
145 2 8 DA H1' 2 9 DT H6 . . 3.658 3.780 3.599 3.836 0.178 8 0 "[ . 1]" 1
146 2 8 DA H2' 2 9 DT H6 . . 3.643 3.677 3.121 3.888 0.245 9 0 "[ . 1]" 1
147 2 8 DA H2'' 2 9 DT H6 . . 2.956 2.391 2.205 2.668 . 0 0 "[ . 1]" 1
148 2 9 DT H1' 2 9 DT H6 . . 3.876 3.752 3.726 3.790 . 0 0 "[ . 1]" 1
149 2 8 DA H8 2 9 DT M7 . . 3.707 2.985 2.807 3.103 . 0 0 "[ . 1]" 1
150 2 9 DT H6 2 9 DT M7 . . 3.143 2.243 2.228 2.249 . 0 0 "[ . 1]" 1
151 1 3 DC H41 2 9 DT H3 . . 5.696 4.428 4.283 4.693 . 0 0 "[ . 1]" 1
152 1 4 DA H2 2 9 DT H3 . . 3.052 2.784 2.727 2.823 . 0 0 "[ . 1]" 1
153 2 9 DT H2' 2 9 DT H6 . . 2.660 2.308 2.215 2.425 . 0 0 "[ . 1]" 1
154 2 9 DT H2'' 2 9 DT H6 . . 3.641 3.732 3.609 3.841 0.200 5 0 "[ . 1]" 1
155 2 9 DT H1' 2 10 DG H8 . . 3.860 4.000 3.685 4.068 0.207 8 0 "[ . 1]" 1
156 2 9 DT H2' 2 10 DG H8 . . 3.648 3.201 2.760 3.443 . 0 0 "[ . 1]" 1
157 2 9 DT H2'' 2 10 DG H8 . . 3.265 2.318 2.183 2.457 . 0 0 "[ . 1]" 1
158 2 10 DG H1' 2 10 DG H8 . . 3.880 3.853 3.840 3.859 . 0 0 "[ . 1]" 1
159 1 2 DG H1 2 10 DG H1 . . 4.211 3.379 3.278 3.456 . 0 0 "[ . 1]" 1
160 1 3 DC H41 2 10 DG H1 . . 3.269 2.674 2.645 2.779 . 0 0 "[ . 1]" 1
161 1 3 DC H42 2 10 DG H1 . . 4.139 4.220 4.190 4.311 0.172 5 0 "[ . 1]" 1
162 1 4 DA H2 2 10 DG H1 . . 4.242 4.341 4.196 4.448 0.206 5 0 "[ . 1]" 1
163 2 9 DT H3 2 10 DG H1 . . 4.482 4.306 4.176 4.660 0.178 5 0 "[ . 1]" 1
164 2 10 DG H2' 2 10 DG H8 . . 2.531 2.176 2.153 2.208 . 0 0 "[ . 1]" 1
165 2 10 DG H2'' 2 10 DG H8 . . 3.144 3.412 3.379 3.449 0.305 9 0 "[ . 1]" 1
166 2 10 DG H1' 2 11 DC H6 . . 3.276 3.443 3.422 3.500 0.224 8 0 "[ . 1]" 1
167 2 10 DG H2' 2 11 DC H6 . . 3.467 3.655 3.615 3.685 0.219 8 0 "[ . 1]" 1
168 2 10 DG H2'' 2 11 DC H6 . . 2.885 2.285 2.225 2.359 . 0 0 "[ . 1]" 1
169 2 11 DC H1' 2 11 DC H6 . . 3.438 3.690 3.615 3.705 0.267 7 0 "[ . 1]" 1
170 2 10 DG H8 2 11 DC H5 . . 3.614 3.400 3.317 3.637 0.023 8 0 "[ . 1]" 1
171 1 2 DG H1 2 11 DC H41 . . 3.583 2.677 2.609 2.738 . 0 0 "[ . 1]" 1
172 1 2 DG H1 2 11 DC H42 . . 4.385 4.225 4.158 4.280 . 0 0 "[ . 1]" 1
173 2 11 DC H2' 2 11 DC H6 . . 2.381 2.225 2.176 2.492 0.111 8 0 "[ . 1]" 1
174 2 11 DC H2'' 2 11 DC H6 . . 3.383 3.553 3.381 3.811 0.428 8 0 "[ . 1]" 1
175 2 11 DC H1' 2 12 DG H8 . . 4.448 3.743 2.812 4.396 . 0 0 "[ . 1]" 1
176 2 11 DC H2' 2 12 DG H8 . . 4.182 3.526 2.593 4.366 0.184 6 0 "[ . 1]" 1
177 2 11 DC H2'' 2 12 DG H8 . . 3.622 2.502 2.334 2.682 . 0 0 "[ . 1]" 1
178 2 12 DG H1' 2 12 DG H8 . . 4.814 3.908 3.892 3.915 . 0 0 "[ . 1]" 1
179 1 1 DC H41 2 12 DG H1 . . 3.940 2.552 2.483 2.641 . 0 0 "[ . 1]" 1
180 1 1 DC H42 2 12 DG H1 . . 5.266 4.112 4.053 4.196 . 0 0 "[ . 1]" 1
181 2 12 DG H2' 2 12 DG H8 . . 3.263 2.443 2.371 2.834 . 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 52
_Distance_constraint_stats_list.Viol_count 517
_Distance_constraint_stats_list.Viol_total 546.657
_Distance_constraint_stats_list.Viol_max 0.258
_Distance_constraint_stats_list.Viol_rms 0.0455
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1051
_Distance_constraint_stats_list.Viol_average_violations_only 0.1057
_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 DC 4.990 0.201 3 0 "[ . 1]"
1 2 DG 4.440 0.114 5 0 "[ . 1]"
1 3 DC 4.333 0.118 10 0 "[ . 1]"
1 4 DA 4.601 0.250 5 0 "[ . 1]"
1 5 DT 4.706 0.224 10 0 "[ . 1]"
1 6 DG 4.114 0.115 5 0 "[ . 1]"
1 7 DC 4.539 0.120 8 0 "[ . 1]"
1 8 DT 4.494 0.229 3 0 "[ . 1]"
1 9 DA 4.925 0.258 10 0 "[ . 1]"
1 10 DC 3.889 0.094 1 0 "[ . 1]"
1 11 DG 4.288 0.107 10 0 "[ . 1]"
1 12 DC 5.348 0.130 4 0 "[ . 1]"
2 1 DG 5.348 0.130 4 0 "[ . 1]"
2 2 DC 4.288 0.107 10 0 "[ . 1]"
2 3 DG 3.889 0.094 1 0 "[ . 1]"
2 4 DT 4.925 0.258 10 0 "[ . 1]"
2 5 DA 4.494 0.229 3 0 "[ . 1]"
2 6 DG 4.539 0.120 8 0 "[ . 1]"
2 7 DC 4.114 0.115 5 0 "[ . 1]"
2 8 DA 4.706 0.224 10 0 "[ . 1]"
2 9 DT 4.601 0.250 5 0 "[ . 1]"
2 10 DG 4.333 0.118 10 0 "[ . 1]"
2 11 DC 4.440 0.114 5 0 "[ . 1]"
2 12 DG 4.990 0.201 3 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 DC H41 2 12 DG O6 . . 1.800 1.912 1.874 2.000 0.200 3 0 "[ . 1]" 2
2 1 1 DC N3 2 12 DG H1 . . 1.840 1.938 1.916 1.957 0.117 7 0 "[ . 1]" 2
3 1 1 DC N3 2 12 DG N1 . . 2.850 2.936 2.911 2.955 0.105 7 0 "[ . 1]" 2
4 1 1 DC N4 2 12 DG O6 . . 2.810 2.922 2.882 3.011 0.201 3 0 "[ . 1]" 2
5 1 1 DC O2 2 12 DG H22 . . 1.750 1.840 1.825 1.862 0.112 6 0 "[ . 1]" 2
6 1 2 DG H1 2 11 DC N3 . . 1.840 1.942 1.934 1.954 0.114 5 0 "[ . 1]" 2
7 1 2 DG H22 2 11 DC O2 . . 1.750 1.823 1.793 1.849 0.099 8 0 "[ . 1]" 2
8 1 2 DG N1 2 11 DC N3 . . 2.850 2.939 2.933 2.951 0.101 5 0 "[ . 1]" 2
9 1 2 DG O6 2 11 DC H41 . . 1.800 1.889 1.873 1.909 0.109 6 0 "[ . 1]" 2
10 1 2 DG O6 2 11 DC N4 . . 2.810 2.901 2.884 2.921 0.111 6 0 "[ . 1]" 2
11 1 3 DC H41 2 10 DG O6 . . 1.800 1.886 1.870 1.913 0.113 10 0 "[ . 1]" 2
12 1 3 DC N3 2 10 DG H1 . . 1.840 1.941 1.931 1.958 0.118 10 0 "[ . 1]" 2
13 1 3 DC N3 2 10 DG N1 . . 2.850 2.937 2.924 2.957 0.107 10 0 "[ . 1]" 2
14 1 3 DC N4 2 10 DG O6 . . 2.810 2.895 2.878 2.926 0.116 10 0 "[ . 1]" 2
15 1 3 DC O2 2 10 DG H22 . . 1.750 1.824 1.810 1.838 0.088 1 0 "[ . 1]" 2
16 1 4 DA H61 2 9 DT O4 . . 1.840 1.886 1.831 1.937 0.097 10 0 "[ . 1]" 2
17 1 4 DA N1 2 9 DT H3 . . 1.710 1.919 1.892 1.960 0.250 5 0 "[ . 1]" 2
18 1 4 DA N1 2 9 DT N3 . . 2.720 2.923 2.900 2.951 0.231 5 0 "[ . 1]" 2
19 1 5 DT H3 2 8 DA N1 . . 1.710 1.907 1.891 1.934 0.224 10 0 "[ . 1]" 2
20 1 5 DT N3 2 8 DA N1 . . 2.720 2.914 2.897 2.942 0.222 10 0 "[ . 1]" 2
21 1 5 DT O4 2 8 DA H61 . . 1.840 1.920 1.843 1.969 0.129 7 0 "[ . 1]" 2
22 1 6 DG H1 2 7 DC N3 . . 1.840 1.932 1.919 1.945 0.105 7 0 "[ . 1]" 2
23 1 6 DG H22 2 7 DC O2 . . 1.750 1.809 1.792 1.825 0.075 7 0 "[ . 1]" 2
24 1 6 DG N1 2 7 DC N3 . . 2.850 2.931 2.919 2.943 0.093 5 0 "[ . 1]" 2
25 1 6 DG O6 2 7 DC H41 . . 1.800 1.888 1.862 1.911 0.111 5 0 "[ . 1]" 2
26 1 6 DG O6 2 7 DC N4 . . 2.810 2.901 2.867 2.925 0.115 5 0 "[ . 1]" 2
27 1 7 DC H41 2 6 DG O6 . . 1.800 1.885 1.866 1.911 0.111 5 0 "[ . 1]" 2
28 1 7 DC N3 2 6 DG H1 . . 1.840 1.945 1.931 1.960 0.120 8 0 "[ . 1]" 2
29 1 7 DC N3 2 6 DG N1 . . 2.850 2.944 2.928 2.957 0.107 8 0 "[ . 1]" 2
30 1 7 DC N4 2 6 DG O6 . . 2.810 2.892 2.867 2.914 0.104 5 0 "[ . 1]" 2
31 1 7 DC O2 2 6 DG H22 . . 1.750 1.837 1.810 1.867 0.117 6 0 "[ . 1]" 2
32 1 8 DT H3 2 5 DA N1 . . 1.710 1.904 1.863 1.939 0.229 3 0 "[ . 1]" 2
33 1 8 DT N3 2 5 DA N1 . . 2.720 2.911 2.869 2.945 0.225 5 0 "[ . 1]" 2
34 1 8 DT O4 2 5 DA H61 . . 1.840 1.904 1.840 1.983 0.143 10 0 "[ . 1]" 2
35 1 9 DA H61 2 4 DT O4 . . 1.840 1.932 1.816 2.007 0.167 8 0 "[ . 1]" 2
36 1 9 DA N1 2 4 DT H3 . . 1.710 1.911 1.890 1.968 0.258 10 0 "[ . 1]" 2
37 1 9 DA N1 2 4 DT N3 . . 2.720 2.917 2.896 2.965 0.245 10 0 "[ . 1]" 2
38 1 10 DC H41 2 3 DG O6 . . 1.800 1.880 1.859 1.887 0.087 9 0 "[ . 1]" 2
39 1 10 DC N3 2 3 DG H1 . . 1.840 1.927 1.917 1.934 0.094 1 0 "[ . 1]" 2
40 1 10 DC N3 2 3 DG N1 . . 2.850 2.924 2.913 2.932 0.082 1 0 "[ . 1]" 2
41 1 10 DC N4 2 3 DG O6 . . 2.810 2.887 2.864 2.896 0.086 9 0 "[ . 1]" 2
42 1 10 DC O2 2 3 DG H22 . . 1.750 1.820 1.813 1.836 0.086 8 0 "[ . 1]" 2
43 1 11 DG H1 2 2 DC N3 . . 1.840 1.937 1.931 1.943 0.103 10 0 "[ . 1]" 2
44 1 11 DG H22 2 2 DC O2 . . 1.750 1.825 1.810 1.837 0.087 3 0 "[ . 1]" 2
45 1 11 DG N1 2 2 DC N3 . . 2.850 2.936 2.926 2.940 0.090 5 0 "[ . 1]" 2
46 1 11 DG O6 2 2 DC H41 . . 1.800 1.885 1.874 1.906 0.106 10 0 "[ . 1]" 2
47 1 11 DG O6 2 2 DC N4 . . 2.810 2.897 2.887 2.917 0.107 10 0 "[ . 1]" 2
48 1 12 DC H41 2 1 DG O6 . . 1.800 1.906 1.897 1.914 0.114 7 0 "[ . 1]" 2
49 1 12 DC N3 2 1 DG H1 . . 1.840 1.965 1.959 1.970 0.130 4 0 "[ . 1]" 2
50 1 12 DC N3 2 1 DG N1 . . 2.850 2.962 2.955 2.967 0.117 4 0 "[ . 1]" 2
51 1 12 DC N4 2 1 DG O6 . . 2.810 2.918 2.910 2.925 0.115 7 0 "[ . 1]" 2
52 1 12 DC O2 2 1 DG H22 . . 1.750 1.834 1.827 1.840 0.090 6 0 "[ . 1]" 2
stop_
save_
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