NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
378111 |
1gtc   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1gtc
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 119
_Distance_constraint_stats_list.Viol_count 547
_Distance_constraint_stats_list.Viol_total 1619.646
_Distance_constraint_stats_list.Viol_max 1.562
_Distance_constraint_stats_list.Viol_rms 0.2463
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1125
_Distance_constraint_stats_list.Viol_average_violations_only 0.2692
_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 DG 30.781 1.254 1 11 [+-*********]
1 2 DC 21.987 0.697 1 11 [+**-*******]
1 3 DA 20.809 1.078 9 11 [-*******+**]
1 4 DG 43.277 1.078 9 11 [-*******+**]
1 5 DT 32.889 1.562 3 11 [**+***-****]
1 6 DG 7.100 0.368 5 0 "[ . 1 ]"
1 7 DG 25.271 0.604 9 9 "[*** *** +*-]"
1 8 DC 18.888 0.745 5 6 "[ ** +-* *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 DG H1' 1 2 DC H1' . 4.400 5.500 5.410 5.351 5.490 . 0 0 "[ . 1 ]" 1
2 1 2 DC H1' 1 3 DA H1' . 4.800 6.000 5.577 5.555 5.698 . 0 0 "[ . 1 ]" 1
3 1 3 DA H1' 1 4 DG H1' . 4.800 6.000 5.087 5.050 5.111 . 0 0 "[ . 1 ]" 1
4 1 4 DG H1' 1 5 DT H1' . 4.800 6.000 5.316 5.294 5.331 . 0 0 "[ . 1 ]" 1
5 1 5 DT H1' 1 6 DG H1' . 4.800 5.800 5.376 5.319 5.422 . 0 0 "[ . 1 ]" 1
6 1 6 DG H1' 1 7 DG H1' . 4.800 6.000 5.222 5.189 5.343 . 0 0 "[ . 1 ]" 1
7 1 7 DG H1' 1 8 DC H1' . 4.800 6.000 5.297 4.943 5.390 . 0 0 "[ . 1 ]" 1
8 1 1 DG H1' 1 1 DG H8 . 2.990 3.660 3.926 3.915 3.940 0.280 11 0 "[ . 1 ]" 1
9 1 1 DG H1' 1 2 DC H6 . 3.000 3.770 3.841 3.824 3.863 0.093 11 0 "[ . 1 ]" 1
10 1 2 DC H1' 1 2 DC H6 . 3.210 3.890 3.717 3.710 3.722 . 0 0 "[ . 1 ]" 1
11 1 4 DG H1' 1 4 DG H8 . 3.140 3.970 3.856 3.856 3.857 . 0 0 "[ . 1 ]" 1
12 1 3 DA H1' 1 4 DG H8 . 3.780 4.540 3.536 3.532 3.542 0.248 7 0 "[ . 1 ]" 1
13 1 4 DG H1' 1 5 DT H6 . 3.460 4.270 4.272 4.248 4.278 0.008 7 0 "[ . 1 ]" 1
14 1 5 DT H1' 1 5 DT H6 . 2.900 3.590 3.705 3.704 3.707 0.117 5 0 "[ . 1 ]" 1
15 1 7 DG H1' 1 7 DG H8 . 2.900 3.600 3.890 3.887 3.896 0.296 1 0 "[ . 1 ]" 1
16 1 6 DG H1' 1 7 DG H8 . 3.250 3.830 3.513 3.500 3.518 . 0 0 "[ . 1 ]" 1
17 1 8 DC H1' 1 8 DC H6 . 3.000 3.670 3.669 3.627 3.691 0.021 1 0 "[ . 1 ]" 1
18 1 7 DG H1' 1 8 DC H6 . 2.680 3.350 3.654 3.637 3.755 0.405 5 0 "[ . 1 ]" 1
19 1 1 DG H8 1 2 DC H5 . 3.550 4.320 3.987 3.914 4.092 . 0 0 "[ . 1 ]" 1
20 1 7 DG H8 1 8 DC H5 . 3.020 3.740 3.840 3.817 3.853 0.113 11 0 "[ . 1 ]" 1
21 1 5 DT Q2' 1 5 DT H6 . 3.740 3.740 2.181 2.178 2.190 1.562 3 11 [-*+********] 1
22 1 6 DG H2'' 1 7 DG H8 . 2.900 3.400 2.545 2.532 2.568 0.368 5 0 "[ . 1 ]" 1
23 1 6 DG H2' 1 7 DG H8 . 3.490 4.250 3.489 3.470 3.503 0.020 8 0 "[ . 1 ]" 1
24 1 7 DG H2'' 1 7 DG H8 . 3.180 3.860 3.907 3.867 4.098 0.238 5 0 "[ . 1 ]" 1
25 1 7 DG H2' 1 7 DG H8 . 2.320 3.000 2.593 2.563 2.770 . 0 0 "[ . 1 ]" 1
26 1 7 DG H2'' 1 8 DC H6 . 2.620 3.100 2.709 2.684 2.784 . 0 0 "[ . 1 ]" 1
27 1 7 DG H2' 1 8 DC H6 . 3.770 4.500 3.692 3.378 3.740 0.392 5 0 "[ . 1 ]" 1
28 1 8 DC H2'' 1 8 DC H6 . . 4.300 4.076 4.056 4.130 . 0 0 "[ . 1 ]" 1
29 1 8 DC H2' 1 8 DC H6 . 2.100 2.700 2.715 2.703 2.800 0.100 5 0 "[ . 1 ]" 1
30 1 1 DG H8 1 2 DC H6 . 4.300 5.800 4.906 4.847 5.003 . 0 0 "[ . 1 ]" 1
31 1 4 DG H8 1 5 DT H6 . 4.300 5.800 4.590 4.572 4.613 . 0 0 "[ . 1 ]" 1
32 1 7 DG H8 1 8 DC H6 . 4.300 6.000 4.535 4.280 4.648 0.020 5 0 "[ . 1 ]" 1
33 1 1 DG H3' 1 1 DG H8 . 2.300 3.600 4.779 4.693 4.854 1.254 1 11 [+***-******] 1
34 1 1 DG H3' 1 2 DC H6 . 3.000 4.600 5.002 4.964 5.043 0.443 5 0 "[ . 1 ]" 1
35 1 3 DA H3' 1 4 DG H8 . 3.000 4.300 5.371 5.348 5.378 1.078 9 11 [-*******+**] 1
36 1 2 DC H3' 1 2 DC H6 . 2.300 3.700 4.389 4.382 4.397 0.697 1 11 [+**-*******] 1
37 1 4 DG H3' 1 4 DG H8 . 2.300 3.500 4.223 4.219 4.226 0.726 4 11 [-**+*******] 1
38 1 4 DG H3' 1 5 DT H6 . 2.900 4.700 4.923 4.877 5.065 0.365 1 0 "[ . 1 ]" 1
39 1 5 DT H3' 1 5 DT H6 . 3.140 3.820 3.992 3.987 3.996 0.176 8 0 "[ . 1 ]" 1
40 1 6 DG H3' 1 7 DG H8 . 3.400 5.400 5.223 5.214 5.253 . 0 0 "[ . 1 ]" 1
41 1 7 DG H3' 1 7 DG H8 . 3.230 4.130 4.627 4.603 4.668 0.538 1 4 "[+ * *-]" 1
42 1 7 DG H3' 1 8 DC H6 . 3.900 5.500 5.395 5.333 5.420 . 0 0 "[ . 1 ]" 1
43 1 8 DC H3' 1 8 DC H6 . 3.740 4.400 4.049 3.765 4.393 . 0 0 "[ . 1 ]" 1
44 1 1 DG H4' 1 1 DG H8 . 3.500 4.990 4.934 4.920 5.010 0.020 11 0 "[ . 1 ]" 1
45 1 1 DG H4' 1 2 DC H6 . 4.000 5.800 6.042 5.974 6.079 0.279 1 0 "[ . 1 ]" 1
46 1 2 DC H4' 1 2 DC H6 . 3.500 4.700 4.792 4.776 4.804 0.104 7 0 "[ . 1 ]" 1
47 1 3 DA H4' 1 4 DG H8 . 4.000 5.900 6.247 6.243 6.248 0.348 2 0 "[ . 1 ]" 1
48 1 4 DG H4' 1 4 DG H8 . 3.500 4.900 4.819 4.817 4.824 . 0 0 "[ . 1 ]" 1
49 1 4 DG H4' 1 5 DT H6 . 4.000 5.400 6.187 6.174 6.208 0.808 1 11 [+*****-****] 1
50 1 5 DT H4' 1 5 DT H6 . 3.500 4.900 4.712 4.707 4.714 . 0 0 "[ . 1 ]" 1
51 1 6 DG H4' 1 7 DG H8 . 3.500 6.300 5.929 5.904 5.936 . 0 0 "[ . 1 ]" 1
52 1 7 DG H4' 1 7 DG H8 . 3.500 5.200 4.937 4.880 4.961 . 0 0 "[ . 1 ]" 1
53 1 7 DG H4' 1 8 DC H6 . 3.500 5.900 6.079 6.058 6.181 0.281 5 0 "[ . 1 ]" 1
54 1 8 DC H4' 1 8 DC H6 . 3.500 5.400 4.506 4.427 4.597 . 0 0 "[ . 1 ]" 1
55 1 7 DG H1' 1 8 DC H5 . 3.100 5.400 5.018 4.932 5.239 . 0 0 "[ . 1 ]" 1
56 1 1 DG H5' 1 1 DG H8 . 3.900 4.700 4.788 4.161 5.342 0.642 3 4 "[ -+** 1 ]" 1
57 1 2 DC H5' 1 2 DC H6 . 3.900 4.800 4.541 4.516 4.557 . 0 0 "[ . 1 ]" 1
58 1 4 DG H5' 1 4 DG H8 . 3.600 4.500 4.621 4.617 4.632 0.132 1 0 "[ . 1 ]" 1
59 1 5 DT H5' 1 5 DT H6 . 3.500 4.700 4.636 4.631 4.649 . 0 0 "[ . 1 ]" 1
60 1 7 DG H5' 1 7 DG H8 . 3.500 4.900 4.624 4.533 4.665 . 0 0 "[ . 1 ]" 1
61 1 8 DC H5' 1 8 DC H6 . 3.500 4.700 4.344 4.080 4.942 0.242 5 0 "[ . 1 ]" 1
62 1 8 DC H5'' 1 8 DC H6 . 4.200 5.200 4.960 3.455 5.245 0.745 5 1 "[ + 1 ]" 1
63 1 6 DG H2' 1 6 DG H5' . 3.700 4.990 4.450 4.443 4.467 . 0 0 "[ . 1 ]" 1
64 1 7 DG H2' 1 7 DG H5' . 3.600 4.590 4.306 4.278 4.385 . 0 0 "[ . 1 ]" 1
65 1 8 DC H2' 1 8 DC H5' . 3.700 4.990 4.713 4.299 4.830 . 0 0 "[ . 1 ]" 1
66 1 6 DG H2' 1 6 DG H5'' . 3.700 4.900 4.329 4.318 4.357 . 0 0 "[ . 1 ]" 1
67 1 7 DG H2' 1 7 DG H5'' . 3.700 4.900 4.219 4.194 4.242 . 0 0 "[ . 1 ]" 1
68 1 8 DC H2' 1 8 DC H5'' . 3.700 5.100 4.542 3.578 4.759 0.122 5 0 "[ . 1 ]" 1
69 1 1 DG H1' 1 2 DC H5' . 2.800 6.000 2.985 2.966 3.023 . 0 0 "[ . 1 ]" 1
70 1 2 DC H1' 1 3 DA H5' . 2.800 6.800 3.262 3.230 3.295 . 0 0 "[ . 1 ]" 1
71 1 3 DA H1' 1 4 DG H5' . 2.800 6.600 2.764 2.753 2.781 0.047 9 0 "[ . 1 ]" 1
72 1 4 DG H1' 1 5 DT H5' . 2.800 6.400 3.041 2.986 3.071 . 0 0 "[ . 1 ]" 1
73 1 5 DT H1' 1 6 DG H5' . 2.800 5.000 3.168 3.137 3.201 . 0 0 "[ . 1 ]" 1
74 1 6 DG H1' 1 7 DG H5' . 2.400 5.000 2.832 2.789 2.901 . 0 0 "[ . 1 ]" 1
75 1 7 DG H1' 1 8 DC H5' . 3.200 5.000 2.993 2.596 5.372 0.604 9 5 "[ ** .-* +1 ]" 1
76 1 7 DG H2'' 1 8 DC H5 . 3.000 4.900 4.248 4.106 4.676 . 0 0 "[ . 1 ]" 1
77 1 7 DG H2' 1 8 DC H5 . 3.000 4.900 4.234 4.118 4.362 . 0 0 "[ . 1 ]" 1
78 1 1 DG H1' 1 1 DG H4' . 3.000 3.450 2.729 2.584 2.808 0.416 11 0 "[ . 1 ]" 1
79 1 2 DC H1' 1 2 DC H4' . 3.000 3.450 2.722 2.710 2.740 0.290 6 0 "[ . 1 ]" 1
80 1 3 DA H1' 1 3 DA H4' . 3.000 3.450 3.071 3.067 3.078 . 0 0 "[ . 1 ]" 1
81 1 4 DG H1' 1 4 DG H4' . 3.000 3.450 2.647 2.610 2.654 0.390 1 0 "[ . 1 ]" 1
82 1 5 DT H1' 1 5 DT H4' . 2.560 2.850 2.651 2.627 2.658 . 0 0 "[ . 1 ]" 1
83 1 6 DG H1' 1 6 DG H4' . 2.580 2.630 2.757 2.740 2.767 0.137 4 0 "[ . 1 ]" 1
84 1 7 DG H1' 1 7 DG H4' . 2.520 2.800 2.746 2.728 2.825 0.025 5 0 "[ . 1 ]" 1
85 1 8 DC H1' 1 8 DC H4' . 2.800 3.100 2.648 2.624 2.684 0.176 11 0 "[ . 1 ]" 1
86 1 6 DG H1' 1 6 DG H2' . 2.900 3.090 3.026 3.023 3.031 . 0 0 "[ . 1 ]" 1
87 1 7 DG H1' 1 7 DG H2' . 3.000 3.090 3.042 3.006 3.047 . 0 0 "[ . 1 ]" 1
88 1 8 DC H1' 1 8 DC H2' . 2.820 3.060 3.032 3.022 3.039 . 0 0 "[ . 1 ]" 1
89 1 6 DG H1' 1 6 DG H2'' . 2.300 2.490 2.332 2.329 2.343 . 0 0 "[ . 1 ]" 1
90 1 7 DG H1' 1 7 DG H2'' . 2.300 2.490 2.381 2.298 2.392 0.002 5 0 "[ . 1 ]" 1
91 1 8 DC H1' 1 8 DC H2'' . 2.300 2.490 2.369 2.347 2.390 . 0 0 "[ . 1 ]" 1
92 1 1 DG H1' 1 1 DG H3' . 3.750 3.990 3.718 3.704 3.733 0.046 1 0 "[ . 1 ]" 1
93 1 2 DC H1' 1 2 DC H3' . 3.750 3.990 3.658 3.656 3.659 0.094 1 0 "[ . 1 ]" 1
94 1 3 DA H1' 1 3 DA H3' . 3.750 3.990 3.757 3.754 3.763 . 0 0 "[ . 1 ]" 1
95 1 4 DG H1' 1 4 DG H3' . 3.750 3.990 3.813 3.810 3.815 . 0 0 "[ . 1 ]" 1
96 1 5 DT H1' 1 5 DT H3' . 3.810 3.990 3.718 3.715 3.724 0.095 8 0 "[ . 1 ]" 1
97 1 6 DG H1' 1 6 DG H3' . 3.800 3.990 3.773 3.768 3.778 0.032 5 0 "[ . 1 ]" 1
98 1 7 DG H1' 1 7 DG H3' . 3.700 3.990 3.764 3.754 3.776 . 0 0 "[ . 1 ]" 1
99 1 8 DC H1' 1 8 DC H3' . 3.800 3.990 3.843 3.820 3.872 . 0 0 "[ . 1 ]" 1
100 1 6 DG H2' 1 6 DG H3' . 2.200 2.450 2.270 2.267 2.272 . 0 0 "[ . 1 ]" 1
101 1 7 DG H2' 1 7 DG H3' . 2.250 2.450 2.376 2.363 2.387 . 0 0 "[ . 1 ]" 1
102 1 8 DC H2' 1 8 DC H3' . 2.200 2.450 2.279 2.236 2.358 . 0 0 "[ . 1 ]" 1
103 1 6 DG H2'' 1 6 DG H3' . 2.800 3.090 2.758 2.754 2.768 0.046 5 0 "[ . 1 ]" 1
104 1 7 DG H2'' 1 7 DG H3' . 2.700 2.990 2.730 2.724 2.751 . 0 0 "[ . 1 ]" 1
105 1 8 DC H2'' 1 8 DC H3' . 2.900 3.100 2.856 2.813 2.874 0.087 5 0 "[ . 1 ]" 1
106 1 1 DG H3' 1 1 DG H4' . 3.000 3.100 2.899 2.859 2.960 0.141 1 0 "[ . 1 ]" 1
107 1 2 DC H3' 1 2 DC H4' . 3.000 3.100 2.866 2.859 2.872 0.141 3 0 "[ . 1 ]" 1
108 1 3 DA H3' 1 3 DA H4' . 3.000 3.100 2.806 2.802 2.809 0.198 4 0 "[ . 1 ]" 1
109 1 4 DG H3' 1 4 DG H4' . 3.000 3.100 2.974 2.971 2.976 0.029 1 0 "[ . 1 ]" 1
110 1 5 DT H3' 1 5 DT H4' . 3.000 3.100 2.962 2.959 2.968 0.041 7 0 "[ . 1 ]" 1
111 1 6 DG H3' 1 6 DG H4' . 2.900 3.100 2.933 2.931 2.938 . 0 0 "[ . 1 ]" 1
112 1 7 DG H3' 1 7 DG H4' . 2.700 3.100 2.904 2.900 2.911 . 0 0 "[ . 1 ]" 1
113 1 8 DC H3' 1 8 DC H4' . 3.000 3.100 2.984 2.946 3.017 0.054 5 0 "[ . 1 ]" 1
114 1 6 DG H2' 1 6 DG H4' . 3.700 3.920 3.822 3.820 3.825 . 0 0 "[ . 1 ]" 1
115 1 7 DG H2' 1 7 DG H4' . 3.700 3.930 3.801 3.791 3.826 . 0 0 "[ . 1 ]" 1
116 1 8 DC H2' 1 8 DC H4' . 3.700 3.930 3.866 3.818 3.878 . 0 0 "[ . 1 ]" 1
117 1 6 DG H2'' 1 6 DG H4' . 3.000 3.690 3.780 3.772 3.784 0.094 7 0 "[ . 1 ]" 1
118 1 7 DG H2'' 1 7 DG H4' . 3.250 3.880 3.811 3.802 3.817 . 0 0 "[ . 1 ]" 1
119 1 8 DC H2'' 1 8 DC H4' . 2.800 3.380 3.641 3.535 3.731 0.351 5 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 18
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 DG 0.000 0.000 . 0 "[ . 1 ]"
1 2 DC 0.000 0.000 . 0 "[ . 1 ]"
1 3 DA 0.000 0.000 . 0 "[ . 1 ]"
1 4 DG 0.000 0.000 . 0 "[ . 1 ]"
1 5 DT 0.000 0.000 . 0 "[ . 1 ]"
1 6 DG 0.000 0.000 . 0 "[ . 1 ]"
1 7 DG 0.000 0.000 . 0 "[ . 1 ]"
1 8 DC 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 DG H3' 1 2 DC P . 2.720 3.140 2.909 2.891 2.932 . 0 0 "[ . 1 ]" 2
2 1 2 DC H3' 1 3 DA P . 2.750 3.140 2.925 2.915 2.930 . 0 0 "[ . 1 ]" 2
3 1 3 DA H3' 1 4 DG P . 2.700 3.230 2.925 2.914 2.928 . 0 0 "[ . 1 ]" 2
4 1 4 DG H3' 1 5 DT P . 2.770 3.300 2.938 2.933 2.944 . 0 0 "[ . 1 ]" 2
5 1 5 DT H3' 1 6 DG P . 2.760 3.260 2.953 2.945 2.956 . 0 0 "[ . 1 ]" 2
6 1 6 DG H3' 1 7 DG P . 2.770 3.130 3.011 2.991 3.018 . 0 0 "[ . 1 ]" 2
7 1 7 DG H3' 1 8 DC P . 2.770 3.140 2.939 2.926 2.947 . 0 0 "[ . 1 ]" 2
8 1 2 DC H5'' 1 2 DC P . 2.600 3.450 2.910 2.904 2.916 . 0 0 "[ . 1 ]" 2
9 1 3 DA H5'' 1 3 DA P . 2.650 3.400 2.896 2.884 2.899 . 0 0 "[ . 1 ]" 2
10 1 5 DT H5'' 1 5 DT P . 2.600 3.450 2.951 2.941 2.954 . 0 0 "[ . 1 ]" 2
11 1 6 DG H5'' 1 6 DG P . 2.650 3.400 2.918 2.914 2.924 . 0 0 "[ . 1 ]" 2
12 1 7 DG H5'' 1 7 DG P . 2.650 3.300 2.895 2.885 2.901 . 0 0 "[ . 1 ]" 2
13 1 8 DC H5'' 1 8 DC P . 2.650 3.300 2.870 2.802 2.899 . 0 0 "[ . 1 ]" 2
14 1 2 DC H5' 1 2 DC P . 2.600 3.450 2.917 2.911 2.928 . 0 0 "[ . 1 ]" 2
15 1 3 DA H5' 1 3 DA P . 2.650 3.400 2.919 2.913 2.941 . 0 0 "[ . 1 ]" 2
16 1 4 DG H5' 1 4 DG P . 2.600 3.450 2.900 2.887 2.904 . 0 0 "[ . 1 ]" 2
17 1 7 DG H5' 1 7 DG P . 2.650 3.300 2.941 2.936 2.946 . 0 0 "[ . 1 ]" 2
18 1 8 DC H5' 1 8 DC P . 2.650 3.300 2.921 2.899 2.955 . 0 0 "[ . 1 ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 14
_Distance_constraint_stats_list.Viol_count 6
_Distance_constraint_stats_list.Viol_total 18.729
_Distance_constraint_stats_list.Viol_max 0.415
_Distance_constraint_stats_list.Viol_rms 0.0564
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0111
_Distance_constraint_stats_list.Viol_average_violations_only 0.2838
_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 DG 1.287 0.262 11 0 "[ . 1 ]"
1 2 DC 0.000 0.000 . 0 "[ . 1 ]"
1 3 DA 0.000 0.000 . 0 "[ . 1 ]"
1 4 DG 0.000 0.000 . 0 "[ . 1 ]"
1 6 DG 0.000 0.000 . 0 "[ . 1 ]"
1 7 DG 0.000 0.000 . 0 "[ . 1 ]"
1 8 DC 0.415 0.415 5 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 DG H4' 1 1 DG H5' . 2.200 2.800 2.585 2.471 3.062 0.262 11 0 "[ . 1 ]" 3
2 1 1 DG H4' 1 1 DG H5'' . 2.200 2.800 2.691 2.338 3.057 0.257 5 0 "[ . 1 ]" 3
3 1 2 DC H4' 1 2 DC H5' . 2.200 2.800 2.529 2.521 2.538 . 0 0 "[ . 1 ]" 3
4 1 2 DC H4' 1 2 DC H5'' . 2.200 2.800 2.466 2.461 2.474 . 0 0 "[ . 1 ]" 3
5 1 3 DA H4' 1 3 DA H5' . 2.200 2.800 2.495 2.492 2.512 . 0 0 "[ . 1 ]" 3
6 1 3 DA H4' 1 3 DA H5'' . 2.200 2.800 2.480 2.470 2.485 . 0 0 "[ . 1 ]" 3
7 1 4 DG H4' 1 4 DG H5' . . 3.000 2.498 2.492 2.507 . 0 0 "[ . 1 ]" 3
8 1 4 DG H4' 1 4 DG H5'' . . 3.000 2.441 2.439 2.444 . 0 0 "[ . 1 ]" 3
9 1 6 DG H3' 1 6 DG H5' . 3.000 6.000 3.650 3.648 3.652 . 0 0 "[ . 1 ]" 3
10 1 6 DG H3' 1 6 DG H5'' . . 6.000 2.675 2.669 2.688 . 0 0 "[ . 1 ]" 3
11 1 7 DG H3' 1 7 DG H5' . 3.000 6.000 3.642 3.633 3.645 . 0 0 "[ . 1 ]" 3
12 1 7 DG H3' 1 7 DG H5'' . . 6.000 2.610 2.589 2.620 . 0 0 "[ . 1 ]" 3
13 1 8 DC H3' 1 8 DC H5' . 3.000 6.000 3.583 2.585 3.708 0.415 5 0 "[ . 1 ]" 3
14 1 8 DC H3' 1 8 DC H5'' . . 6.000 2.835 2.708 2.958 . 0 0 "[ . 1 ]" 3
stop_
save_
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