NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
482601 |
1r4d   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1r4d
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 161
_Distance_constraint_stats_list.Viol_count 227
_Distance_constraint_stats_list.Viol_total 9325.060
_Distance_constraint_stats_list.Viol_max 19.723
_Distance_constraint_stats_list.Viol_rms 2.4013
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4787
_Distance_constraint_stats_list.Viol_average_violations_only 3.7345
_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 398.993 19.723 1 11 [+*********-]
1 2 8MG 185.387 12.260 4 11 [***+******-]
1 3 DC 74.414 7.449 1 11 [+*********-]
1 4 DG 0.492 0.088 2 0 "[ . 1 ]"
1 6 PG7 7.444 0.979 8 6 "[- * ** + 1*]"
1 7 DC 208.439 12.260 4 11 [-**+*******]
1 8 DG 267.881 19.723 1 11 [+*********-]
1 9 DC 267.525 17.759 1 11 [+*********-]
1 10 DG 178.332 9.178 7 11 [******+****]
2 1 DC 0.000 0.000 . 0 "[ . 1 ]"
2 2 8MG 1.998 0.129 7 0 "[ . 1 ]"
2 3 DC 2.362 0.129 7 0 "[ . 1 ]"
2 4 DG 96.785 9.178 7 11 [***-**+****]
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 2 1 DC H1' 2 1 DC H2'' 2.400 . 3.000 2.390 2.330 2.424 . 0 0 "[ . 1 ]" 1
2 2 2 8MG H1' 2 2 8MG H2'' 2.400 . 3.000 2.272 2.261 2.322 . 0 0 "[ . 1 ]" 1
3 2 3 DC H1' 2 3 DC H2'' 2.400 . 3.000 2.420 2.406 2.432 . 0 0 "[ . 1 ]" 1
4 1 2 8MG H1' 1 2 8MG H2'' 2.400 . 3.000 2.267 2.250 2.277 . 0 0 "[ . 1 ]" 1
5 1 3 DC H1' 1 3 DC H2'' 2.400 . 3.000 2.417 2.398 2.431 . 0 0 "[ . 1 ]" 1
6 1 4 DG H1' 1 4 DG H2'' 2.400 . 3.000 2.309 2.275 2.342 . 0 0 "[ . 1 ]" 1
7 1 6 PG7 H1' 1 6 PG7 H2'' 2.400 . 3.000 3.029 3.009 3.044 0.044 11 0 "[ . 1 ]" 1
8 1 7 DC H1' 1 7 DC H2'' 2.400 . 3.000 2.424 2.352 2.451 . 0 0 "[ . 1 ]" 1
9 1 9 DC H1' 1 9 DC Q2' 2.400 . 3.000 2.321 2.273 2.335 . 0 0 "[ . 1 ]" 1
10 1 10 DG H1' 1 10 DG H2'' 2.400 . 3.000 2.350 2.320 2.380 . 0 0 "[ . 1 ]" 1
11 2 1 DC H1' 2 1 DC H2' 2.900 . 4.000 3.048 3.011 3.061 . 0 0 "[ . 1 ]" 1
12 2 2 8MG H1' 2 2 8MG H2' 2.900 . 4.000 2.881 2.749 2.961 . 0 0 "[ . 1 ]" 1
13 2 3 DC H1' 2 3 DC H2' 2.900 . 4.000 3.060 3.056 3.063 . 0 0 "[ . 1 ]" 1
14 1 1 DC H1' 1 1 DC H2' 2.900 . 4.000 3.048 2.995 3.062 . 0 0 "[ . 1 ]" 1
15 1 2 8MG H1' 1 2 8MG H2' 2.900 . 4.000 2.917 2.876 2.972 . 0 0 "[ . 1 ]" 1
16 1 3 DC H1' 1 3 DC H2' 2.900 . 4.000 3.060 3.054 3.063 . 0 0 "[ . 1 ]" 1
17 1 4 DG H1' 1 4 DG H2' 2.900 . 4.000 3.003 2.965 3.033 . 0 0 "[ . 1 ]" 1
18 1 6 PG7 H1' 1 6 PG7 H2' 2.900 . 4.000 2.353 2.317 2.381 . 0 0 "[ . 1 ]" 1
19 1 7 DC H1' 1 7 DC H2' 2.900 . 4.000 3.061 3.040 3.069 . 0 0 "[ . 1 ]" 1
20 1 10 DG H1' 1 10 DG H2' 2.900 . 4.000 2.781 2.742 2.817 . 0 0 "[ . 1 ]" 1
21 2 1 DC H1' 2 1 DC H4' 2.900 . 4.000 3.474 3.362 3.708 . 0 0 "[ . 1 ]" 1
22 2 2 8MG H1' 2 2 8MG H4' 2.900 . 4.000 3.115 2.854 3.551 . 0 0 "[ . 1 ]" 1
23 2 3 DC H1' 2 3 DC H4' 2.900 . 4.000 3.307 3.248 3.357 . 0 0 "[ . 1 ]" 1
24 2 4 DG H1' 2 4 DG H4' 2.900 . 4.000 2.843 2.721 3.123 . 0 0 "[ . 1 ]" 1
25 1 1 DC H1' 1 1 DC H4' 2.900 . 4.000 3.460 3.353 3.750 . 0 0 "[ . 1 ]" 1
26 1 2 8MG H1' 1 2 8MG H4' 2.900 . 4.000 3.002 2.812 3.151 . 0 0 "[ . 1 ]" 1
27 1 3 DC H1' 1 3 DC H4' 2.900 . 4.000 3.343 3.269 3.414 . 0 0 "[ . 1 ]" 1
28 1 4 DG H1' 1 4 DG H4' 2.900 . 4.000 2.781 2.709 2.916 . 0 0 "[ . 1 ]" 1
29 1 6 PG7 H1' 1 6 PG7 H4' 2.900 . 4.000 3.592 3.475 3.780 . 0 0 "[ . 1 ]" 1
30 1 7 DC H1' 1 7 DC H4' 2.900 . 4.000 3.227 3.067 3.381 . 0 0 "[ . 1 ]" 1
31 1 8 DG H1' 1 8 DG H4' 2.900 . 4.000 3.186 2.774 3.671 . 0 0 "[ . 1 ]" 1
32 1 9 DC H1' 1 9 DC H4' 2.900 . 4.000 3.388 3.280 3.628 . 0 0 "[ . 1 ]" 1
33 1 10 DG H1' 1 10 DG H4' 2.900 . 4.000 3.464 3.335 3.616 . 0 0 "[ . 1 ]" 1
34 2 1 DC H1' 2 1 DC H3' 3.400 . 5.000 3.885 3.822 3.999 . 0 0 "[ . 1 ]" 1
35 2 2 8MG H1' 2 2 8MG H3' 3.400 . 5.000 3.937 3.864 3.955 . 0 0 "[ . 1 ]" 1
36 1 1 DC H1' 1 1 DC H3' 3.400 . 5.000 3.877 3.820 4.029 . 0 0 "[ . 1 ]" 1
37 1 2 8MG H1' 1 2 8MG H3' 3.400 . 5.000 3.944 3.928 3.962 . 0 0 "[ . 1 ]" 1
38 1 3 DC H1' 1 3 DC H3' 3.400 . 5.000 3.828 3.802 3.865 . 0 0 "[ . 1 ]" 1
39 1 4 DG H1' 1 4 DG H3' 3.400 . 5.000 3.924 3.887 3.960 . 0 0 "[ . 1 ]" 1
40 1 6 PG7 H1' 1 6 PG7 H3' 3.400 . 5.000 3.947 3.895 3.996 . 0 0 "[ . 1 ]" 1
41 1 9 DC H1' 1 9 DC H3' 3.400 . 5.000 3.852 3.816 3.961 . 0 0 "[ . 1 ]" 1
42 1 10 DG H1' 1 10 DG H3' 3.400 . 5.000 3.885 3.854 3.909 . 0 0 "[ . 1 ]" 1
43 2 1 DC H3' 2 1 DC H6 3.400 . 5.000 4.365 4.141 4.657 . 0 0 "[ . 1 ]" 1
44 2 3 DC H3' 2 3 DC H6 3.400 . 5.000 4.505 4.365 4.635 . 0 0 "[ . 1 ]" 1
45 2 4 DG H3' 2 4 DG H8 3.900 . 6.000 5.824 5.455 6.014 0.014 9 0 "[ . 1 ]" 1
46 1 1 DC H3' 1 1 DC H6 3.400 . 5.000 4.417 4.075 4.661 . 0 0 "[ . 1 ]" 1
47 1 3 DC H3' 1 3 DC H6 3.400 . 5.000 4.474 4.251 4.694 . 0 0 "[ . 1 ]" 1
48 1 4 DG H3' 1 4 DG H8 3.900 . 6.000 5.923 5.803 6.013 0.013 10 0 "[ . 1 ]" 1
49 1 7 DC H3' 1 7 DC H6 3.400 . 5.000 4.719 4.326 4.952 . 0 0 "[ . 1 ]" 1
50 1 8 DG H3' 1 8 DG H8 3.900 . 6.000 5.590 5.315 5.940 . 0 0 "[ . 1 ]" 1
51 1 9 DC H3' 1 9 DC H6 2.900 . 5.000 4.456 4.137 4.666 . 0 0 "[ . 1 ]" 1
52 1 10 DG H3' 1 10 DG H8 2.900 . 5.000 5.192 4.815 5.381 0.381 11 0 "[ . 1 ]" 1
53 2 1 DC H1' 2 1 DC H6 2.900 . 4.000 3.662 3.579 3.719 . 0 0 "[ . 1 ]" 1
54 2 3 DC H1' 2 3 DC H6 2.900 . 4.000 3.668 3.616 3.708 . 0 0 "[ . 1 ]" 1
55 2 4 DG H1' 2 4 DG H8 2.400 . 3.000 2.619 2.498 2.776 . 0 0 "[ . 1 ]" 1
56 1 1 DC H1' 1 1 DC H6 2.900 . 4.000 3.647 3.576 3.726 . 0 0 "[ . 1 ]" 1
57 1 3 DC H1' 1 3 DC H6 2.900 . 4.000 3.676 3.610 3.708 . 0 0 "[ . 1 ]" 1
58 1 4 DG H1' 1 4 DG H8 2.400 . 3.000 2.571 2.504 2.670 . 0 0 "[ . 1 ]" 1
59 1 7 DC H1' 1 7 DC H6 2.900 . 4.000 3.569 3.489 3.616 . 0 0 "[ . 1 ]" 1
60 1 8 DG H1' 1 8 DG H8 2.400 . 3.000 2.513 2.498 2.538 . 0 0 "[ . 1 ]" 1
61 1 9 DC H1' 1 9 DC H6 2.900 . 4.000 3.661 3.613 3.697 . 0 0 "[ . 1 ]" 1
62 1 10 DG H1' 1 10 DG H8 2.900 . 4.000 2.622 2.514 2.931 . 0 0 "[ . 1 ]" 1
63 2 1 DC H2' 2 1 DC H6 2.900 . 4.000 2.881 2.480 3.384 . 0 0 "[ . 1 ]" 1
64 2 3 DC H2' 2 3 DC H6 2.900 . 4.000 2.920 2.672 3.129 . 0 0 "[ . 1 ]" 1
65 2 4 DG H2' 2 4 DG H8 3.400 . 5.000 4.546 4.235 4.682 . 0 0 "[ . 1 ]" 1
66 1 1 DC H2' 1 1 DC H6 2.900 . 4.000 2.945 2.366 3.422 . 0 0 "[ . 1 ]" 1
67 1 3 DC H2' 1 3 DC H6 2.900 . 4.000 2.876 2.623 3.200 . 0 0 "[ . 1 ]" 1
68 1 4 DG H2' 1 4 DG H8 3.400 . 5.000 4.498 4.037 4.667 . 0 0 "[ . 1 ]" 1
69 1 7 DC H2' 1 7 DC H6 2.900 . 4.000 3.274 3.116 3.504 . 0 0 "[ . 1 ]" 1
70 1 8 DG H2' 1 8 DG H8 3.400 . 5.000 4.200 4.025 4.497 . 0 0 "[ . 1 ]" 1
71 1 9 DC Q2' 1 9 DC H6 2.400 . 3.000 2.886 2.683 3.096 0.096 10 0 "[ . 1 ]" 1
72 1 10 DG H2' 1 10 DG H8 2.900 . 4.000 4.175 3.663 4.709 0.709 7 4 "[ * -. + *1 ]" 1
73 2 1 DC H2'' 2 1 DC H6 3.400 . 5.000 4.176 3.897 4.482 . 0 0 "[ . 1 ]" 1
74 2 3 DC H2'' 2 3 DC H6 3.400 . 5.000 4.200 4.031 4.331 . 0 0 "[ . 1 ]" 1
75 2 4 DG H2'' 2 4 DG H8 3.400 . 5.000 4.491 3.964 4.861 . 0 0 "[ . 1 ]" 1
76 1 3 DC H2'' 1 3 DC H6 3.400 . 5.000 4.173 4.007 4.380 . 0 0 "[ . 1 ]" 1
77 1 4 DG H2'' 1 4 DG H8 3.400 . 5.000 4.376 3.920 4.676 . 0 0 "[ . 1 ]" 1
78 1 7 DC H2'' 1 7 DC H6 3.400 . 5.000 4.410 4.320 4.535 . 0 0 "[ . 1 ]" 1
79 1 8 DG H2'' 1 8 DG H8 3.400 . 5.000 4.397 4.085 4.622 . 0 0 "[ . 1 ]" 1
80 1 10 DG H2'' 1 10 DG H8 3.400 . 5.000 4.582 4.284 5.012 0.012 7 0 "[ . 1 ]" 1
81 2 1 DC H4' 2 1 DC H6 3.900 . 6.000 4.170 3.807 4.403 . 0 0 "[ . 1 ]" 1
82 2 3 DC H4' 2 3 DC H6 3.900 . 6.000 4.307 4.261 4.362 . 0 0 "[ . 1 ]" 1
83 2 4 DG H4' 2 4 DG H8 3.900 . 6.000 5.027 4.808 5.206 . 0 0 "[ . 1 ]" 1
84 1 1 DC H4' 1 1 DC H6 3.900 . 6.000 4.167 3.736 4.363 . 0 0 "[ . 1 ]" 1
85 1 3 DC H4' 1 3 DC H6 3.900 . 6.000 4.297 4.226 4.335 . 0 0 "[ . 1 ]" 1
86 1 4 DG H4' 1 4 DG H8 3.900 . 6.000 5.036 4.842 5.348 . 0 0 "[ . 1 ]" 1
87 1 7 DC H4' 1 7 DC H6 3.900 . 6.000 4.240 4.147 4.331 . 0 0 "[ . 1 ]" 1
88 1 8 DG H4' 1 8 DG H8 3.900 . 6.000 5.489 5.067 5.788 . 0 0 "[ . 1 ]" 1
89 1 9 DC H4' 1 9 DC H6 3.900 . 6.000 4.223 4.002 4.376 . 0 0 "[ . 1 ]" 1
90 1 10 DG H4' 1 10 DG H8 3.900 . 6.000 5.549 5.036 5.845 . 0 0 "[ . 1 ]" 1
91 2 2 8MG H1' 2 3 DC H6 2.900 . 4.000 4.091 4.032 4.129 0.129 7 0 "[ . 1 ]" 1
92 2 3 DC H1' 2 4 DG H8 6.000 5.900 16.000 6.822 6.529 7.104 . 0 0 "[ . 1 ]" 1
93 1 2 8MG H1' 1 3 DC H6 3.400 . 5.000 4.091 4.052 4.135 . 0 0 "[ . 1 ]" 1
94 1 3 DC H1' 1 4 DG H8 6.000 5.900 16.000 6.917 6.513 7.169 . 0 0 "[ . 1 ]" 1
95 2 2 8MG H2' 2 3 DC H6 2.900 . 4.000 2.015 1.912 2.220 . 0 0 "[ . 1 ]" 1
96 2 3 DC H2' 2 4 DG H8 6.000 5.900 16.000 7.420 7.245 7.734 . 0 0 "[ . 1 ]" 1
97 1 2 8MG H2' 1 3 DC H6 2.900 . 4.000 2.099 1.946 2.302 . 0 0 "[ . 1 ]" 1
98 1 3 DC H2' 1 4 DG H8 6.000 5.900 16.000 7.430 7.218 7.712 . 0 0 "[ . 1 ]" 1
99 2 2 8MG H3' 2 3 DC H6 2.900 . 4.000 4.088 4.062 4.108 0.108 4 0 "[ . 1 ]" 1
100 2 3 DC H3' 2 4 DG H8 3.900 . 6.000 6.033 5.997 6.075 0.075 3 0 "[ . 1 ]" 1
101 1 2 8MG H3' 1 3 DC H6 2.900 . 4.000 4.081 4.054 4.110 0.110 1 0 "[ . 1 ]" 1
102 1 3 DC H3' 1 4 DG H8 3.900 . 6.000 6.029 5.856 6.088 0.088 2 0 "[ . 1 ]" 1
103 2 2 8MG H4' 2 3 DC H6 3.900 . 6.000 5.450 5.147 5.636 . 0 0 "[ . 1 ]" 1
104 2 3 DC H4' 2 4 DG H8 3.400 . 5.000 3.842 3.665 3.978 . 0 0 "[ . 1 ]" 1
105 1 2 8MG H4' 1 3 DC H6 3.900 . 6.000 5.371 5.210 5.502 . 0 0 "[ . 1 ]" 1
106 1 3 DC H4' 1 4 DG H8 3.400 . 5.000 3.882 3.639 4.040 . 0 0 "[ . 1 ]" 1
107 1 6 PG7 H1' 1 7 DC H6 2.900 . 4.000 3.238 2.655 3.562 . 0 0 "[ . 1 ]" 1
108 1 7 DC H1' 1 8 DG H8 6.000 5.900 16.000 6.023 5.851 6.083 0.049 3 0 "[ . 1 ]" 1
109 1 8 DG H1' 1 9 DC H6 3.400 . 5.000 4.958 4.677 5.046 0.046 9 0 "[ . 1 ]" 1
110 1 6 PG7 H2' 1 7 DC H6 2.900 . 4.000 2.025 1.808 2.281 . 0 0 "[ . 1 ]" 1
111 1 7 DC H2' 1 8 DG H8 6.000 5.900 16.000 7.170 7.036 7.388 . 0 0 "[ . 1 ]" 1
112 1 8 DG H2' 1 9 DC H6 2.900 . 4.000 2.295 2.122 2.407 . 0 0 "[ . 1 ]" 1
113 1 9 DC Q2' 1 10 DG H8 2.400 . 3.000 6.852 6.674 7.007 4.007 2 11 [*+*******-*] 1
114 1 6 PG7 H3' 1 7 DC H6 2.900 . 4.000 4.643 4.404 4.979 0.979 8 6 "[- * ** + 1*]" 1
115 1 7 DC H3' 1 8 DG H8 3.900 . 6.000 5.725 5.532 5.933 . 0 0 "[ . 1 ]" 1
116 1 8 DG H3' 1 9 DC H6 3.400 . 5.000 3.743 3.183 4.024 . 0 0 "[ . 1 ]" 1
117 1 9 DC H3' 1 10 DG H8 2.900 . 4.000 6.021 5.854 6.080 2.080 4 11 [***+**-****] 1
118 1 6 PG7 H4' 1 7 DC H6 3.900 . 6.000 5.910 5.648 6.032 0.032 11 0 "[ . 1 ]" 1
119 1 7 DC H4' 1 8 DG H8 3.400 . 5.000 3.375 3.184 3.574 . 0 0 "[ . 1 ]" 1
120 1 8 DG H4' 1 9 DC H6 3.900 . 6.000 5.894 5.601 6.040 0.040 3 0 "[ . 1 ]" 1
121 1 9 DC H4' 1 10 DG H8 3.900 . 6.000 3.902 3.596 4.173 . 0 0 "[ . 1 ]" 1
122 1 10 DG H1 2 4 DG H1 2.900 . 4.000 12.764 12.459 13.178 9.178 7 11 [***-**+****] 1
123 1 2 8MG H1 1 8 DG H1 6.000 5.900 16.000 21.133 20.560 21.609 5.609 1 11 [+*********-] 1
124 1 1 DC Q4 1 8 DG H1 3.400 . 4.000 23.082 22.475 23.723 19.723 1 11 [+*********-] 1
125 1 2 8MG H1 1 7 DC Q4 3.400 . 4.000 15.639 14.701 16.260 12.260 4 11 [***+******-] 1
126 2 1 DC H1' 2 2 8MG H1 2.900 . 4.000 3.332 2.831 3.704 . 0 0 "[ . 1 ]" 1
127 2 3 DC H1' 2 4 DG H1 2.900 . 4.000 3.555 3.050 3.873 . 0 0 "[ . 1 ]" 1
128 1 7 DC H1' 1 8 DG H1 2.900 . 4.000 2.835 2.579 3.261 . 0 0 "[ . 1 ]" 1
129 1 1 DC H1' 1 2 8MG H1 2.900 . 4.000 3.238 2.687 3.929 . 0 0 "[ . 1 ]" 1
130 2 1 DC H6 2 2 8MG H1 3.400 . 5.000 4.483 4.181 4.819 . 0 0 "[ . 1 ]" 1
131 2 3 DC H6 2 4 DG H1 3.400 . 5.000 4.491 4.067 4.798 . 0 0 "[ . 1 ]" 1
132 1 1 DC H6 1 2 8MG H1 3.400 2.300 5.000 4.374 4.134 4.682 . 0 0 "[ . 1 ]" 1
133 1 7 DC H6 1 8 DG H1 3.400 . 5.000 4.881 4.339 5.044 0.044 6 0 "[ . 1 ]" 1
134 2 3 DC H6 2 4 DG H8 6.000 5.900 16.000 6.981 6.540 7.717 . 0 0 "[ . 1 ]" 1
135 1 3 DC H6 1 4 DG H8 6.000 5.900 16.000 7.008 6.517 7.876 . 0 0 "[ . 1 ]" 1
136 1 7 DC H6 1 8 DG H8 6.000 5.900 16.000 6.880 6.392 7.345 . 0 0 "[ . 1 ]" 1
137 1 8 DG H8 1 9 DC H6 3.900 . 6.000 5.764 5.552 6.050 0.050 7 0 "[ . 1 ]" 1
138 1 9 DC H6 1 10 DG H8 3.900 . 6.000 7.128 6.582 7.757 1.757 2 11 [*+****-****] 1
139 2 2 8MG H2' 2 3 DC H5 3.400 . 5.000 2.819 2.637 3.035 . 0 0 "[ . 1 ]" 1
140 2 2 8MG H2'' 2 3 DC H5 2.900 . 4.000 3.289 2.641 4.030 0.030 10 0 "[ . 1 ]" 1
141 1 2 8MG H2' 1 3 DC H5 3.400 . 5.000 2.845 2.702 3.020 . 0 0 "[ . 1 ]" 1
142 1 2 8MG H2'' 1 3 DC H5 3.400 . 5.000 3.018 2.619 3.477 . 0 0 "[ . 1 ]" 1
143 2 2 8MG H1' 2 3 DC H5 3.400 . 5.000 3.246 2.895 3.628 . 0 0 "[ . 1 ]" 1
144 1 2 8MG H1' 1 3 DC H5 3.400 . 5.000 3.160 2.997 3.353 . 0 0 "[ . 1 ]" 1
145 1 6 PG7 H2' 1 7 DC H5 3.400 . 5.000 3.019 2.551 3.341 . 0 0 "[ . 1 ]" 1
146 1 6 PG7 H2'' 1 7 DC H5 2.900 . 4.000 2.782 2.348 3.340 . 0 0 "[ . 1 ]" 1
147 1 8 DG H2' 1 9 DC H5 3.400 . 5.000 2.758 2.373 2.986 . 0 0 "[ . 1 ]" 1
148 1 8 DG H2'' 1 9 DC H5 2.900 . 4.000 3.849 2.805 4.527 0.527 11 1 "[ . 1+]" 1
149 1 6 PG7 H1' 1 7 DC H5 3.400 . 5.000 4.228 3.804 4.592 . 0 0 "[ . 1 ]" 1
150 1 8 DG H1' 1 9 DC H5 3.400 . 5.000 4.198 3.701 4.508 . 0 0 "[ . 1 ]" 1
151 1 8 DG H8 1 9 DC H5 3.900 . 6.000 4.003 3.720 4.209 . 0 0 "[ . 1 ]" 1
152 1 9 DC H5 1 10 DG H8 6.000 5.900 16.000 9.283 8.602 10.015 . 0 0 "[ . 1 ]" 1
153 2 2 8MG H1 2 3 DC H2' 3.900 . 6.000 5.055 4.723 5.475 . 0 0 "[ . 1 ]" 1
154 2 2 8MG H1 2 3 DC H2'' 3.900 . 6.000 4.879 4.335 5.443 . 0 0 "[ . 1 ]" 1
155 1 2 8MG H1 1 3 DC H2' 3.900 . 6.000 5.122 4.879 5.548 . 0 0 "[ . 1 ]" 1
156 1 2 8MG H1 1 3 DC H2'' 3.900 . 6.000 4.874 4.539 5.270 . 0 0 "[ . 1 ]" 1
157 1 3 DC Q4 1 7 DC Q4 3.900 . 6.000 12.640 11.523 13.449 7.449 1 11 [+*********-] 1
158 1 1 DC Q4 1 9 DC Q4 3.900 . 6.000 23.190 22.496 23.759 17.759 1 11 [+*********-] 1
159 2 3 DC H5' 2 4 DG H8 3.400 . 5.000 4.039 3.401 5.001 0.001 7 0 "[ . 1 ]" 1
160 1 3 DC H5' 1 4 DG H8 3.400 . 5.000 4.148 3.465 5.012 0.012 1 0 "[ . 1 ]" 1
161 1 7 DC H5' 1 8 DG H8 3.400 . 5.000 4.200 3.292 5.009 0.009 6 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 9
_Distance_constraint_stats_list.Viol_count 99
_Distance_constraint_stats_list.Viol_total 16231.384
_Distance_constraint_stats_list.Viol_max 24.116
_Distance_constraint_stats_list.Viol_rms 5.8330
_Distance_constraint_stats_list.Viol_average_all_restraints 14.9049
_Distance_constraint_stats_list.Viol_average_violations_only 14.9049
_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 727.824 24.116 1 11 [+******-***]
1 2 8MG 481.884 16.468 1 11 [+*********-]
1 3 DC 265.872 10.063 6 11 [*****+****-]
1 6 PG7 265.872 10.063 6 11 [*****+****-]
1 7 DC 481.884 16.468 1 11 [+*********-]
1 8 DG 727.824 24.116 1 11 [+******-***]
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 N3 1 8 DG N1 2.910 2.710 3.110 24.973 24.623 25.516 22.406 1 11 [+*********-] 2
2 1 1 DC N4 1 8 DG O6 2.700 2.500 2.900 26.175 25.530 27.016 24.116 1 11 [+*********-] 2
3 1 1 DC O2 1 8 DG N2 3.010 2.810 3.210 24.238 23.715 24.760 21.550 9 11 [*******-+**] 2
4 1 2 8MG N1 1 7 DC N3 2.910 2.710 3.110 17.295 16.376 17.894 14.784 1 11 [+*********-] 2
5 1 2 8MG O6 1 7 DC N4 2.700 2.500 2.900 18.485 16.984 19.368 16.468 1 11 [+*********-] 2
6 1 2 8MG N2 1 7 DC O2 3.010 2.810 3.210 17.248 16.783 17.652 14.442 2 11 [*+*******-*] 2
7 1 3 DC N3 1 6 PG7 N1 2.910 2.710 3.110 10.737 9.586 11.349 8.239 6 11 [*****+****-] 2
8 1 3 DC N4 1 6 PG7 O6 2.700 2.500 2.900 11.855 10.547 12.963 10.063 6 11 [*****+****-] 2
9 1 3 DC O2 1 6 PG7 N2 3.010 2.810 3.210 10.798 9.885 11.080 7.870 1 11 [+*********-] 2
stop_
save_
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