NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
500629 |
2l8p   |
17422 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l8p
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 189
_Distance_constraint_stats_list.Viol_count 427
_Distance_constraint_stats_list.Viol_total 291.721
_Distance_constraint_stats_list.Viol_max 0.248
_Distance_constraint_stats_list.Viol_rms 0.0394
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0154
_Distance_constraint_stats_list.Viol_average_violations_only 0.0683
_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 1.443 0.146 8 0 "[ . 1]"
1 2 DG 2.968 0.248 1 0 "[ . 1]"
1 3 DC 0.275 0.041 1 0 "[ . 1]"
1 4 DA 0.183 0.063 7 0 "[ . 1]"
1 5 DT 0.128 0.063 7 0 "[ . 1]"
1 6 DG 1.996 0.173 10 0 "[ . 1]"
1 7 L8P 1.820 0.144 3 0 "[ . 1]"
1 8 DT 1.358 0.144 3 0 "[ . 1]"
1 9 DA 1.748 0.187 8 0 "[ . 1]"
1 10 DC 0.727 0.139 8 0 "[ . 1]"
1 11 DG 3.206 0.140 8 0 "[ . 1]"
1 12 DC 2.915 0.171 3 0 "[ . 1]"
2 1 DG 2.724 0.171 4 0 "[ . 1]"
2 2 DC 0.373 0.066 2 0 "[ . 1]"
2 3 DG 2.036 0.144 7 0 "[ . 1]"
2 4 DT 0.218 0.043 10 0 "[ . 1]"
2 5 DA 3.232 0.239 10 0 "[ . 1]"
2 6 DG 3.488 0.225 10 0 "[ . 1]"
2 7 DC 0.145 0.071 3 0 "[ . 1]"
2 8 DA 0.582 0.110 2 0 "[ . 1]"
2 9 DT 0.375 0.059 7 0 "[ . 1]"
2 10 DG 2.072 0.165 8 0 "[ . 1]"
2 11 DC 0.116 0.046 7 0 "[ . 1]"
2 12 DG 1.286 0.126 9 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 H1' 1 1 DC H6 . . 3.554 3.695 3.693 3.700 0.146 8 0 "[ . 1]" 1
2 1 1 DC H2' 1 1 DC H6 . . 2.934 2.373 2.317 2.397 . 0 0 "[ . 1]" 1
3 1 1 DC H2'' 1 1 DC H6 . . 4.494 3.823 3.776 3.842 . 0 0 "[ . 1]" 1
4 1 1 DC H1' 1 2 DG H8 . . 4.088 4.048 3.985 4.110 0.023 1 0 "[ . 1]" 1
5 1 1 DC H2' 1 2 DG H8 . . 3.376 3.264 3.115 3.362 . 0 0 "[ . 1]" 1
6 1 1 DC H2'' 1 2 DG H8 . . 3.191 2.357 2.309 2.560 . 0 0 "[ . 1]" 1
7 1 2 DG H1' 1 2 DG H8 . . 4.043 3.816 3.796 3.821 . 0 0 "[ . 1]" 1
8 1 2 DG H3' 1 2 DG H8 . . 4.106 4.238 4.209 4.354 0.248 1 0 "[ . 1]" 1
9 1 2 DG H2' 1 2 DG H8 . . 2.524 2.057 2.042 2.096 . 0 0 "[ . 1]" 1
10 1 2 DG H2'' 1 2 DG H8 . . 3.140 3.291 3.157 3.312 0.172 7 0 "[ . 1]" 1
11 1 2 DG H1' 1 3 DC H6 . . 3.563 3.401 2.670 3.588 0.026 9 0 "[ . 1]" 1
12 1 2 DG H2' 1 3 DC H6 . . 4.043 3.804 3.622 4.084 0.041 1 0 "[ . 1]" 1
13 1 2 DG H2'' 1 3 DC H6 . . 3.128 2.377 2.354 2.406 . 0 0 "[ . 1]" 1
14 1 3 DC H1' 1 3 DC H6 . . 3.974 3.754 3.744 3.767 . 0 0 "[ . 1]" 1
15 1 2 DG H8 1 3 DC H5 . . 3.717 3.436 3.378 3.757 0.039 1 0 "[ . 1]" 1
16 1 3 DC H3' 1 3 DC H6 . . 5.750 4.062 3.915 4.477 . 0 0 "[ . 1]" 1
17 1 3 DC H2' 1 3 DC H6 . . 2.648 2.285 2.220 2.302 . 0 0 "[ . 1]" 1
18 1 3 DC H2'' 1 3 DC H6 . . 3.725 3.706 3.447 3.758 0.033 5 0 "[ . 1]" 1
19 1 3 DC H1' 1 4 DA H8 . . 4.219 3.775 3.258 4.023 . 0 0 "[ . 1]" 1
20 1 3 DC H2' 1 4 DA H8 . . 4.282 3.325 3.066 4.217 . 0 0 "[ . 1]" 1
21 1 3 DC H2'' 1 4 DA H8 . . 3.561 2.262 2.190 2.439 . 0 0 "[ . 1]" 1
22 1 4 DA H1' 1 4 DA H8 . . 4.356 3.908 3.892 3.915 . 0 0 "[ . 1]" 1
23 1 4 DA H3' 1 4 DA H8 . . 4.492 4.326 4.155 4.542 0.049 7 0 "[ . 1]" 1
24 1 4 DA H2' 1 4 DA H8 . . 2.935 2.402 2.269 2.659 . 0 0 "[ . 1]" 1
25 1 4 DA H2'' 1 4 DA H8 . . 4.080 3.823 3.564 4.101 0.021 9 0 "[ . 1]" 1
26 1 4 DA H1' 1 5 DT H6 . . 3.995 3.753 3.464 4.038 0.043 9 0 "[ . 1]" 1
27 1 4 DA H2' 1 5 DT H6 . . 3.966 3.529 2.961 4.029 0.063 7 0 "[ . 1]" 1
28 1 4 DA H2'' 1 5 DT H6 . . 3.148 2.372 2.303 2.453 . 0 0 "[ . 1]" 1
29 1 5 DT H1' 1 5 DT H6 . . 4.193 3.751 3.732 3.764 . 0 0 "[ . 1]" 1
30 1 4 DA H8 1 5 DT M7 . . 4.036 2.909 2.837 3.046 . 0 0 "[ . 1]" 1
31 1 5 DT H6 1 5 DT M7 . . 3.434 2.255 2.251 2.265 . 0 0 "[ . 1]" 1
32 1 5 DT H2' 1 5 DT H6 . . 2.914 2.367 2.273 2.582 . 0 0 "[ . 1]" 1
33 1 5 DT H2'' 1 5 DT H6 . . 3.963 3.785 3.657 3.966 0.004 9 0 "[ . 1]" 1
34 1 5 DT H1' 1 6 DG H8 . . 4.262 4.096 3.945 4.277 0.014 7 0 "[ . 1]" 1
35 1 5 DT H2' 1 6 DG H8 . . 3.700 3.174 2.796 3.636 . 0 0 "[ . 1]" 1
36 1 5 DT H2'' 1 6 DG H8 . . 3.351 2.301 2.199 2.348 . 0 0 "[ . 1]" 1
37 1 6 DG H1' 1 6 DG H8 . . 4.006 3.856 3.826 3.869 . 0 0 "[ . 1]" 1
38 1 6 DG H3' 1 6 DG H8 . . 4.431 4.428 4.142 4.483 0.051 6 0 "[ . 1]" 1
39 1 6 DG H2' 1 6 DG H8 . . 2.694 2.208 2.146 2.232 . 0 0 "[ . 1]" 1
40 1 6 DG H2'' 1 6 DG H8 . . 3.369 3.484 3.456 3.541 0.173 10 0 "[ . 1]" 1
41 1 6 DG H8 1 7 L8P H5 . . 4.024 3.561 3.307 3.745 . 0 0 "[ . 1]" 1
42 1 6 DG H1' 1 7 L8P H6 . . 3.726 3.775 3.734 3.839 0.113 7 0 "[ . 1]" 1
43 1 6 DG H2' 1 7 L8P H6 . . 4.236 4.009 3.814 4.143 . 0 0 "[ . 1]" 1
44 1 6 DG H2'' 1 7 L8P H6 . . 3.179 2.546 2.444 2.687 . 0 0 "[ . 1]" 1
45 1 7 L8P H4' 1 7 L8P H6 . . 5.099 3.438 2.717 4.685 . 0 0 "[ . 1]" 1
46 1 7 L8P H2' 1 7 L8P H6 . . 3.735 3.742 3.574 3.807 0.072 1 0 "[ . 1]" 1
47 1 7 L8P H1' 1 7 L8P H6 . . 2.811 2.283 2.236 2.329 . 0 0 "[ . 1]" 1
48 1 7 L8P H2' 1 8 DT H6 . . 4.734 4.831 4.778 4.878 0.144 3 0 "[ . 1]" 1
49 1 7 L8P H1' 1 8 DT H6 . . 3.749 3.590 2.903 3.779 0.030 1 0 "[ . 1]" 1
50 1 8 DT H1' 1 8 DT H6 . . 3.851 3.764 3.731 3.784 . 0 0 "[ . 1]" 1
51 1 7 L8P H1' 1 8 DT M7 . . 4.911 2.229 2.139 2.365 . 0 0 "[ . 1]" 1
52 1 7 L8P H5 1 8 DT M7 . . 5.352 4.424 3.825 4.772 . 0 0 "[ . 1]" 1
53 1 7 L8P H6 1 8 DT M7 . . 3.753 3.218 2.887 3.505 . 0 0 "[ . 1]" 1
54 1 8 DT H6 1 8 DT M7 . . 3.251 2.262 2.253 2.270 . 0 0 "[ . 1]" 1
55 1 8 DT H2' 1 8 DT H6 . . 2.600 2.338 2.197 2.463 . 0 0 "[ . 1]" 1
56 1 8 DT H2'' 1 8 DT H6 . . 3.830 3.764 3.610 3.880 0.050 5 0 "[ . 1]" 1
57 1 8 DT H1' 1 9 DA H8 . . 4.254 4.060 3.798 4.326 0.072 8 0 "[ . 1]" 1
58 1 8 DT H2' 1 9 DA H8 . . 3.684 3.549 3.038 3.697 0.013 9 0 "[ . 1]" 1
59 1 8 DT H2'' 1 9 DA H8 . . 3.386 2.446 2.258 2.820 . 0 0 "[ . 1]" 1
60 1 9 DA H1' 1 9 DA H8 . . 3.967 3.868 3.839 3.877 . 0 0 "[ . 1]" 1
61 1 9 DA H3' 1 9 DA H8 . . 4.160 4.208 4.161 4.347 0.187 8 0 "[ . 1]" 1
62 1 9 DA H2' 1 9 DA H8 . . 2.694 2.186 2.144 2.241 . 0 0 "[ . 1]" 1
63 1 9 DA H2'' 1 9 DA H8 . . 3.515 3.600 3.561 3.651 0.136 10 0 "[ . 1]" 1
64 1 9 DA H1' 1 10 DC H6 . . 3.501 3.496 3.448 3.540 0.039 8 0 "[ . 1]" 1
65 1 9 DA H2' 1 10 DC H6 . . 3.669 3.627 3.502 3.808 0.139 8 0 "[ . 1]" 1
66 1 9 DA H2'' 1 10 DC H6 . . 3.049 2.312 2.126 2.412 . 0 0 "[ . 1]" 1
67 1 10 DC H1' 1 10 DC H6 . . 3.775 3.752 3.727 3.761 . 0 0 "[ . 1]" 1
68 1 9 DA H8 1 10 DC H5 . . 3.950 3.706 3.536 3.991 0.041 8 0 "[ . 1]" 1
69 1 10 DC H3' 1 10 DC H6 . . 5.134 4.061 4.023 4.182 . 0 0 "[ . 1]" 1
70 1 10 DC H2' 1 10 DC H6 . . 2.611 2.312 2.273 2.422 . 0 0 "[ . 1]" 1
71 1 10 DC H2'' 1 10 DC H6 . . 3.721 3.748 3.730 3.829 0.108 8 0 "[ . 1]" 1
72 1 10 DC H1' 1 11 DG H8 . . 3.844 3.852 3.840 3.859 0.016 8 0 "[ . 1]" 1
73 1 10 DC H2' 1 11 DG H8 . . 3.366 3.330 3.254 3.412 0.046 8 0 "[ . 1]" 1
74 1 10 DC H2'' 1 11 DG H8 . . 3.304 2.206 2.090 2.250 . 0 0 "[ . 1]" 1
75 1 11 DG H1' 1 11 DG H8 . . 3.766 3.840 3.832 3.844 0.078 1 0 "[ . 1]" 1
76 1 11 DG H3' 1 11 DG H8 . . 4.290 4.274 4.154 4.306 0.016 6 0 "[ . 1]" 1
77 1 11 DG H2' 1 11 DG H8 . . 2.454 2.178 2.156 2.189 . 0 0 "[ . 1]" 1
78 1 11 DG H2'' 1 11 DG H8 . . 3.447 3.542 3.527 3.588 0.140 8 0 "[ . 1]" 1
79 1 11 DG H1' 1 12 DC H6 . . 3.500 3.315 3.197 3.526 0.026 2 0 "[ . 1]" 1
80 1 11 DG H3' 1 12 DC H6 . . 4.640 4.747 4.741 4.759 0.119 3 0 "[ . 1]" 1
81 1 11 DG H2' 1 12 DC H6 . . 3.630 3.549 3.198 3.658 0.028 7 0 "[ . 1]" 1
82 1 11 DG H2'' 1 12 DC H6 . . 2.878 2.125 2.119 2.150 . 0 0 "[ . 1]" 1
83 1 12 DC H1' 1 12 DC H6 . . 3.530 3.695 3.690 3.701 0.171 3 0 "[ . 1]" 1
84 1 11 DG H8 1 12 DC H5 . . 3.688 3.464 3.362 3.519 . 0 0 "[ . 1]" 1
85 1 12 DC H2' 1 12 DC H6 . . 2.467 2.287 2.261 2.309 . 0 0 "[ . 1]" 1
86 2 1 DG H1' 2 1 DG H8 . . 3.606 3.771 3.738 3.777 0.171 4 0 "[ . 1]" 1
87 2 1 DG H2' 2 1 DG H8 . . 2.519 2.086 2.060 2.236 . 0 0 "[ . 1]" 1
88 2 1 DG H2'' 2 1 DG H8 . . 3.313 3.389 3.079 3.442 0.129 8 0 "[ . 1]" 1
89 2 1 DG H1' 2 2 DC H6 . . 3.880 3.161 2.533 3.317 . 0 0 "[ . 1]" 1
90 2 1 DG H2' 2 2 DC H6 . . 4.260 3.765 3.651 4.326 0.066 2 0 "[ . 1]" 1
91 2 1 DG H2'' 2 2 DC H6 . . 3.361 2.402 2.342 2.688 . 0 0 "[ . 1]" 1
92 2 2 DC H1' 2 2 DC H6 . . 4.289 3.765 3.761 3.777 . 0 0 "[ . 1]" 1
93 2 1 DG H8 2 2 DC H5 . . 3.767 3.540 3.445 3.780 0.012 2 0 "[ . 1]" 1
94 1 11 DG H1 2 2 DC H41 . . 4.174 2.611 2.574 2.684 . 0 0 "[ . 1]" 1
95 1 11 DG H1 2 2 DC H42 . . 4.986 4.164 4.131 4.228 . 0 0 "[ . 1]" 1
96 2 2 DC H2'' 2 2 DC H6 . . 3.766 3.683 3.664 3.730 . 0 0 "[ . 1]" 1
97 2 2 DC H1' 2 3 DG H8 . . 3.596 3.617 3.610 3.625 0.029 9 0 "[ . 1]" 1
98 2 2 DC H2' 2 3 DG H8 . . 3.648 3.648 3.588 3.675 0.028 2 0 "[ . 1]" 1
99 2 2 DC H2'' 2 3 DG H8 . . 3.053 2.168 2.142 2.191 . 0 0 "[ . 1]" 1
100 2 3 DG H1' 2 3 DG H8 . . 4.004 3.848 3.846 3.851 . 0 0 "[ . 1]" 1
101 1 9 DA H2 2 3 DG H1 . . 4.481 4.017 3.634 4.184 . 0 0 "[ . 1]" 1
102 1 10 DC H41 2 3 DG H1 . . 3.391 2.624 2.476 2.688 . 0 0 "[ . 1]" 1
103 1 10 DC H42 2 3 DG H1 . . 4.231 4.177 4.042 4.233 0.002 2 0 "[ . 1]" 1
104 1 11 DG H1 2 3 DG H1 . . 5.286 3.766 3.737 3.799 . 0 0 "[ . 1]" 1
105 2 2 DC H41 2 3 DG H1 . . 5.992 4.403 4.255 4.513 . 0 0 "[ . 1]" 1
106 2 3 DG H3' 2 3 DG H8 . . 4.096 4.138 4.125 4.158 0.062 10 0 "[ . 1]" 1
107 2 3 DG H2' 2 3 DG H8 . . 2.565 2.145 2.134 2.162 . 0 0 "[ . 1]" 1
108 2 3 DG H2'' 2 3 DG H8 . . 3.447 3.579 3.565 3.591 0.144 7 0 "[ . 1]" 1
109 2 3 DG H1' 2 4 DT H6 . . 3.836 3.574 3.476 3.844 0.007 8 0 "[ . 1]" 1
110 2 3 DG H2' 2 4 DT H6 . . 4.000 3.694 3.306 3.999 . 0 0 "[ . 1]" 1
111 2 3 DG H2'' 2 4 DT H6 . . 3.082 2.381 2.312 2.480 . 0 0 "[ . 1]" 1
112 2 4 DT H1' 2 4 DT H6 . . 4.073 3.750 3.737 3.758 . 0 0 "[ . 1]" 1
113 2 3 DG H8 2 4 DT M7 . . 3.614 2.780 2.682 2.911 . 0 0 "[ . 1]" 1
114 2 4 DT H6 2 4 DT M7 . . 3.243 2.256 2.253 2.259 . 0 0 "[ . 1]" 1
115 1 9 DA H2 2 4 DT H3 . . 3.550 2.758 2.674 2.842 . 0 0 "[ . 1]" 1
116 2 3 DG H1 2 4 DT H3 . . 5.085 3.435 3.392 3.542 . 0 0 "[ . 1]" 1
117 2 4 DT H3' 2 4 DT H6 . . 6.043 3.928 3.816 4.101 . 0 0 "[ . 1]" 1
118 2 4 DT H2' 2 4 DT H6 . . 2.707 2.290 2.261 2.317 . 0 0 "[ . 1]" 1
119 2 4 DT H2'' 2 4 DT H6 . . 3.737 3.749 3.696 3.780 0.042 9 0 "[ . 1]" 1
120 2 4 DT H1' 2 5 DA H8 . . 4.199 4.134 3.918 4.241 0.043 10 0 "[ . 1]" 1
121 2 4 DT H2' 2 5 DA H8 . . 4.219 3.317 3.025 3.808 . 0 0 "[ . 1]" 1
122 2 4 DT H2'' 2 5 DA H8 . . 3.545 2.399 2.257 2.672 . 0 0 "[ . 1]" 1
123 2 5 DA H1' 2 5 DA H8 . . 3.985 3.863 3.840 3.873 . 0 0 "[ . 1]" 1
124 1 8 DT H3 2 5 DA H2 . . 3.529 2.687 2.536 2.769 . 0 0 "[ . 1]" 1
125 2 5 DA H3' 2 5 DA H8 . . 4.266 4.240 4.042 4.324 0.057 8 0 "[ . 1]" 1
126 2 5 DA H2' 2 5 DA H8 . . 2.634 2.180 2.098 2.244 . 0 0 "[ . 1]" 1
127 2 5 DA H2'' 2 5 DA H8 . . 3.406 3.555 3.519 3.646 0.239 10 0 "[ . 1]" 1
128 2 5 DA H1' 2 6 DG H8 . . 3.750 3.651 3.458 3.762 0.012 3 0 "[ . 1]" 1
129 2 5 DA H3' 2 6 DG H8 . . 4.565 4.678 4.628 4.696 0.131 9 0 "[ . 1]" 1
130 2 5 DA H2' 2 6 DG H8 . . 3.785 3.581 3.141 3.821 0.036 10 0 "[ . 1]" 1
131 2 5 DA H2'' 2 6 DG H8 . . 3.204 2.181 2.142 2.208 . 0 0 "[ . 1]" 1
132 2 6 DG H1' 2 6 DG H8 . . 3.784 3.839 3.830 3.850 0.066 5 0 "[ . 1]" 1
133 1 8 DT H3 2 6 DG H1 . . 5.594 3.578 3.345 3.722 . 0 0 "[ . 1]" 1
134 2 5 DA H2 2 6 DG H1 . . 4.670 4.693 4.678 4.721 0.051 3 0 "[ . 1]" 1
135 2 6 DG H3' 2 6 DG H8 . . 4.711 4.313 4.146 4.680 . 0 0 "[ . 1]" 1
136 2 6 DG H2' 2 6 DG H8 . . 2.629 2.175 2.133 2.303 . 0 0 "[ . 1]" 1
137 2 6 DG H2'' 2 6 DG H8 . . 3.362 3.511 3.419 3.587 0.225 10 0 "[ . 1]" 1
138 2 6 DG H1' 2 7 DC H6 . . 4.267 3.543 3.143 4.013 . 0 0 "[ . 1]" 1
139 2 6 DG H2'' 2 7 DC H6 . . 3.651 2.401 2.253 2.601 . 0 0 "[ . 1]" 1
140 2 6 DG H8 2 7 DC H5 . . 3.839 3.725 3.518 3.850 0.011 3 0 "[ . 1]" 1
141 1 6 DG H1 2 7 DC H41 . . 3.626 2.607 2.538 2.655 . 0 0 "[ . 1]" 1
142 1 6 DG H1 2 7 DC H42 . . 4.556 4.162 4.099 4.206 . 0 0 "[ . 1]" 1
143 2 7 DC H2'' 2 7 DC H6 . . 4.052 3.639 3.366 3.811 . 0 0 "[ . 1]" 1
144 2 7 DC H1' 2 8 DA H8 . . 3.979 3.485 3.267 4.050 0.071 3 0 "[ . 1]" 1
145 2 7 DC H2' 2 8 DA H8 . . 4.258 3.850 3.461 4.300 0.042 2 0 "[ . 1]" 1
146 2 7 DC H2'' 2 8 DA H8 . . 3.596 2.237 2.110 2.527 . 0 0 "[ . 1]" 1
147 2 8 DA H1' 2 8 DA H8 . . 4.219 3.895 3.885 3.903 . 0 0 "[ . 1]" 1
148 1 5 DT H3 2 8 DA H2 . . 3.178 2.802 2.737 2.922 . 0 0 "[ . 1]" 1
149 1 6 DG H1 2 8 DA H2 . . 4.559 4.472 3.866 4.594 0.035 9 0 "[ . 1]" 1
150 2 8 DA H3' 2 8 DA H8 . . 4.440 4.215 4.085 4.351 . 0 0 "[ . 1]" 1
151 2 8 DA H2' 2 8 DA H8 . . 2.914 2.398 2.290 2.520 . 0 0 "[ . 1]" 1
152 2 8 DA H2'' 2 8 DA H8 . . 3.861 3.880 3.805 3.971 0.110 2 0 "[ . 1]" 1
153 2 8 DA H1' 2 9 DT H6 . . 3.976 3.882 3.582 4.009 0.033 2 0 "[ . 1]" 1
154 2 8 DA H2' 2 9 DT H6 . . 3.884 3.571 3.127 3.884 . 0 0 "[ . 1]" 1
155 2 8 DA H2'' 2 9 DT H6 . . 3.134 2.466 2.269 2.670 . 0 0 "[ . 1]" 1
156 2 9 DT H1' 2 9 DT H6 . . 4.186 3.754 3.743 3.764 . 0 0 "[ . 1]" 1
157 2 8 DA H8 2 9 DT M7 . . 4.034 2.909 2.770 3.079 . 0 0 "[ . 1]" 1
158 2 9 DT H6 2 9 DT M7 . . 3.381 2.251 2.247 2.255 . 0 0 "[ . 1]" 1
159 1 4 DA H2 2 9 DT H3 . . 3.200 2.804 2.718 2.858 . 0 0 "[ . 1]" 1
160 2 9 DT H3' 2 9 DT H6 . . 5.448 4.153 4.042 4.210 . 0 0 "[ . 1]" 1
161 2 9 DT H2' 2 9 DT H6 . . 2.836 2.355 2.199 2.514 . 0 0 "[ . 1]" 1
162 2 9 DT H2'' 2 9 DT H6 . . 4.003 3.780 3.598 3.945 . 0 0 "[ . 1]" 1
163 2 9 DT H1' 2 10 DG H8 . . 4.028 4.054 4.039 4.087 0.059 7 0 "[ . 1]" 1
164 2 9 DT H2' 2 10 DG H8 . . 3.648 2.940 2.654 3.359 . 0 0 "[ . 1]" 1
165 2 9 DT H2'' 2 10 DG H8 . . 3.307 2.372 2.292 2.490 . 0 0 "[ . 1]" 1
166 2 10 DG H1' 2 10 DG H8 . . 3.977 3.839 3.815 3.845 . 0 0 "[ . 1]" 1
167 1 2 DG H1 2 10 DG H1 . . 4.445 3.378 3.307 3.426 . 0 0 "[ . 1]" 1
168 1 3 DC H41 2 10 DG H1 . . 3.405 2.617 2.534 2.665 . 0 0 "[ . 1]" 1
169 1 3 DC H42 2 10 DG H1 . . 4.519 4.170 4.093 4.217 . 0 0 "[ . 1]" 1
170 1 4 DA H2 2 10 DG H1 . . 4.628 4.441 4.291 4.635 0.007 9 0 "[ . 1]" 1
171 2 9 DT H3 2 10 DG H1 . . 5.309 4.387 4.060 4.597 . 0 0 "[ . 1]" 1
172 2 10 DG H3' 2 10 DG H8 . . 4.465 4.474 4.368 4.567 0.102 7 0 "[ . 1]" 1
173 2 10 DG H2' 2 10 DG H8 . . 2.605 2.164 2.107 2.208 . 0 0 "[ . 1]" 1
174 2 10 DG H2'' 2 10 DG H8 . . 3.146 3.294 3.183 3.311 0.165 8 0 "[ . 1]" 1
175 2 10 DG H1' 2 11 DC H6 . . 3.990 3.273 2.628 3.753 . 0 0 "[ . 1]" 1
176 2 10 DG H2' 2 11 DC H6 . . 4.274 4.146 3.909 4.290 0.017 7 0 "[ . 1]" 1
177 2 10 DG H2'' 2 11 DC H6 . . 3.519 2.542 2.491 2.626 . 0 0 "[ . 1]" 1
178 2 11 DC H1' 2 11 DC H6 . . 4.347 3.757 3.753 3.763 . 0 0 "[ . 1]" 1
179 2 10 DG H8 2 11 DC H5 . . 3.774 3.586 3.515 3.820 0.046 7 0 "[ . 1]" 1
180 1 2 DG H1 2 11 DC H41 . . 3.744 2.632 2.516 2.660 . 0 0 "[ . 1]" 1
181 1 2 DG H1 2 11 DC H42 . . 4.673 4.185 4.085 4.210 . 0 0 "[ . 1]" 1
182 2 11 DC H2' 2 11 DC H6 . . 2.879 2.406 2.357 2.571 . 0 0 "[ . 1]" 1
183 2 11 DC H2'' 2 11 DC H6 . . 4.198 3.863 3.825 4.006 . 0 0 "[ . 1]" 1
184 2 11 DC H1' 2 12 DG H8 . . 4.079 4.066 4.019 4.101 0.022 1 0 "[ . 1]" 1
185 2 11 DC H2' 2 12 DG H8 . . 3.521 2.946 2.565 3.071 . 0 0 "[ . 1]" 1
186 2 11 DC H2'' 2 12 DG H8 . . 3.100 2.360 2.309 2.411 . 0 0 "[ . 1]" 1
187 2 12 DG H1' 2 12 DG H8 . . 3.724 3.847 3.843 3.850 0.126 9 0 "[ . 1]" 1
188 2 12 DG H3' 2 12 DG H8 . . 4.968 4.488 4.438 4.514 . 0 0 "[ . 1]" 1
189 2 12 DG H2' 2 12 DG H8 . . 2.506 2.298 2.281 2.317 . 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 51
_Distance_constraint_stats_list.Viol_count 509
_Distance_constraint_stats_list.Viol_total 538.477
_Distance_constraint_stats_list.Viol_max 0.223
_Distance_constraint_stats_list.Viol_rms 0.0450
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1056
_Distance_constraint_stats_list.Viol_average_violations_only 0.1058
_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 4.599 0.107 7 0 "[ . 1]"
1 2 DG 4.563 0.138 1 0 "[ . 1]"
1 3 DC 4.324 0.120 1 0 "[ . 1]"
1 4 DA 4.509 0.221 9 0 "[ . 1]"
1 5 DT 4.548 0.223 3 0 "[ . 1]"
1 6 DG 4.254 0.138 2 0 "[ . 1]"
1 7 L8P 4.160 0.134 3 0 "[ . 1]"
1 8 DT 4.405 0.218 5 0 "[ . 1]"
1 9 DA 4.648 0.223 10 0 "[ . 1]"
1 10 DC 4.293 0.124 8 0 "[ . 1]"
1 11 DG 3.970 0.092 9 0 "[ . 1]"
1 12 DC 5.575 0.128 2 0 "[ . 1]"
2 1 DG 5.575 0.128 2 0 "[ . 1]"
2 2 DC 3.970 0.092 9 0 "[ . 1]"
2 3 DG 4.293 0.124 8 0 "[ . 1]"
2 4 DT 4.648 0.223 10 0 "[ . 1]"
2 5 DA 4.405 0.218 5 0 "[ . 1]"
2 6 DG 4.160 0.134 3 0 "[ . 1]"
2 7 DC 4.254 0.138 2 0 "[ . 1]"
2 8 DA 4.548 0.223 3 0 "[ . 1]"
2 9 DT 4.509 0.221 9 0 "[ . 1]"
2 10 DG 4.324 0.120 1 0 "[ . 1]"
2 11 DC 4.563 0.138 1 0 "[ . 1]"
2 12 DG 4.599 0.107 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 1 DC H41 2 12 DG O6 . . 1.800 1.898 1.891 1.907 0.107 7 0 "[ . 1]" 2
2 1 1 DC N3 2 12 DG H1 . . 1.840 1.934 1.930 1.943 0.103 1 0 "[ . 1]" 2
3 1 1 DC N3 2 12 DG N1 . . 2.850 2.938 2.931 2.947 0.097 1 0 "[ . 1]" 2
4 1 1 DC N4 2 12 DG O6 . . 2.810 2.905 2.897 2.911 0.101 7 0 "[ . 1]" 2
5 1 1 DC O2 2 12 DG H22 . . 1.750 1.834 1.829 1.840 0.090 8 0 "[ . 1]" 2
6 1 2 DG H1 2 11 DC N3 . . 1.840 1.940 1.932 1.945 0.105 9 0 "[ . 1]" 2
7 1 2 DG H22 2 11 DC O2 . . 1.750 1.823 1.791 1.849 0.099 7 0 "[ . 1]" 2
8 1 2 DG N1 2 11 DC N3 . . 2.850 2.940 2.932 2.947 0.097 9 0 "[ . 1]" 2
9 1 2 DG O6 2 11 DC H41 . . 1.800 1.896 1.860 1.935 0.135 1 0 "[ . 1]" 2
10 1 2 DG O6 2 11 DC N4 . . 2.810 2.907 2.871 2.948 0.138 1 0 "[ . 1]" 2
11 1 3 DC H41 2 10 DG O6 . . 1.800 1.887 1.857 1.913 0.113 7 0 "[ . 1]" 2
12 1 3 DC N3 2 10 DG H1 . . 1.840 1.934 1.930 1.945 0.105 9 0 "[ . 1]" 2
13 1 3 DC N3 2 10 DG N1 . . 2.850 2.932 2.927 2.939 0.089 9 0 "[ . 1]" 2
14 1 3 DC N4 2 10 DG O6 . . 2.810 2.900 2.866 2.926 0.116 7 0 "[ . 1]" 2
15 1 3 DC O2 2 10 DG H22 . . 1.750 1.829 1.799 1.870 0.120 1 0 "[ . 1]" 2
16 1 4 DA H61 2 9 DT O4 . . 1.840 1.883 1.862 1.912 0.072 7 0 "[ . 1]" 2
17 1 4 DA N1 2 9 DT H3 . . 1.710 1.919 1.893 1.931 0.221 9 0 "[ . 1]" 2
18 1 4 DA N1 2 9 DT N3 . . 2.720 2.919 2.887 2.930 0.210 8 0 "[ . 1]" 2
19 1 5 DT H3 2 8 DA N1 . . 1.710 1.910 1.888 1.932 0.222 3 0 "[ . 1]" 2
20 1 5 DT N3 2 8 DA N1 . . 2.720 2.915 2.892 2.943 0.223 3 0 "[ . 1]" 2
21 1 5 DT O4 2 8 DA H61 . . 1.840 1.900 1.840 1.952 0.112 9 0 "[ . 1]" 2
22 1 6 DG H1 2 7 DC N3 . . 1.840 1.934 1.924 1.953 0.113 3 0 "[ . 1]" 2
23 1 6 DG H22 2 7 DC O2 . . 1.750 1.809 1.785 1.825 0.075 10 0 "[ . 1]" 2
24 1 6 DG N1 2 7 DC N3 . . 2.850 2.933 2.922 2.952 0.102 3 0 "[ . 1]" 2
25 1 6 DG O6 2 7 DC H41 . . 1.800 1.894 1.874 1.934 0.134 2 0 "[ . 1]" 2
26 1 6 DG O6 2 7 DC N4 . . 2.810 2.906 2.887 2.948 0.138 2 0 "[ . 1]" 2
27 1 7 L8P N3 2 6 DG H1 . . 1.840 1.960 1.952 1.974 0.134 3 0 "[ . 1]" 2
28 1 7 L8P N3 2 6 DG N1 . . 2.850 2.966 2.957 2.976 0.126 3 0 "[ . 1]" 2
29 1 7 L8P N4 2 6 DG O6 . . 2.810 2.901 2.876 2.932 0.122 10 0 "[ . 1]" 2
30 1 7 L8P O2 2 6 DG H22 . . 1.750 1.839 1.811 1.868 0.118 3 0 "[ . 1]" 2
31 1 8 DT H3 2 5 DA N1 . . 1.710 1.902 1.878 1.928 0.218 5 0 "[ . 1]" 2
32 1 8 DT N3 2 5 DA N1 . . 2.720 2.905 2.883 2.930 0.210 5 0 "[ . 1]" 2
33 1 8 DT O4 2 5 DA H61 . . 1.840 1.903 1.846 1.983 0.143 8 0 "[ . 1]" 2
34 1 9 DA H61 2 4 DT O4 . . 1.840 1.901 1.855 1.951 0.111 8 0 "[ . 1]" 2
35 1 9 DA N1 2 4 DT H3 . . 1.710 1.912 1.896 1.933 0.223 10 0 "[ . 1]" 2
36 1 9 DA N1 2 4 DT N3 . . 2.720 2.921 2.906 2.943 0.223 10 0 "[ . 1]" 2
37 1 10 DC H41 2 3 DG O6 . . 1.800 1.883 1.837 1.891 0.091 7 0 "[ . 1]" 2
38 1 10 DC N3 2 3 DG H1 . . 1.840 1.937 1.928 1.944 0.104 5 0 "[ . 1]" 2
39 1 10 DC N3 2 3 DG N1 . . 2.850 2.935 2.926 2.941 0.091 7 0 "[ . 1]" 2
40 1 10 DC N4 2 3 DG O6 . . 2.810 2.894 2.850 2.903 0.093 7 0 "[ . 1]" 2
41 1 10 DC O2 2 3 DG H22 . . 1.750 1.830 1.818 1.874 0.124 8 0 "[ . 1]" 2
42 1 11 DG H1 2 2 DC N3 . . 1.840 1.928 1.924 1.932 0.092 9 0 "[ . 1]" 2
43 1 11 DG H22 2 2 DC O2 . . 1.750 1.829 1.812 1.840 0.090 2 0 "[ . 1]" 2
44 1 11 DG N1 2 2 DC N3 . . 2.850 2.926 2.922 2.930 0.080 10 0 "[ . 1]" 2
45 1 11 DG O6 2 2 DC H41 . . 1.800 1.876 1.870 1.890 0.090 8 0 "[ . 1]" 2
46 1 11 DG O6 2 2 DC N4 . . 2.810 2.888 2.881 2.900 0.090 8 0 "[ . 1]" 2
47 1 12 DC H41 2 1 DG O6 . . 1.800 1.920 1.913 1.926 0.126 2 0 "[ . 1]" 2
48 1 12 DC N3 2 1 DG H1 . . 1.840 1.963 1.958 1.966 0.126 5 0 "[ . 1]" 2
49 1 12 DC N3 2 1 DG N1 . . 2.850 2.959 2.955 2.962 0.112 3 0 "[ . 1]" 2
50 1 12 DC N4 2 1 DG O6 . . 2.810 2.931 2.924 2.938 0.128 2 0 "[ . 1]" 2
51 1 12 DC O2 2 1 DG H22 . . 1.750 1.834 1.818 1.840 0.090 7 0 "[ . 1]" 2
stop_
save_
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