NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
378767 |
1ho6   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ho6
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 218
_Distance_constraint_stats_list.Viol_count 265
_Distance_constraint_stats_list.Viol_total 223.664
_Distance_constraint_stats_list.Viol_max 0.289
_Distance_constraint_stats_list.Viol_rms 0.0355
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0103
_Distance_constraint_stats_list.Viol_average_violations_only 0.0844
_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 3.116 0.194 10 0 "[ . 1]"
1 2 DG 2.623 0.194 10 0 "[ . 1]"
1 3 DA 6.665 0.202 9 0 "[ . 1]"
1 4 DC 3.447 0.202 9 0 "[ . 1]"
1 5 DT 2.408 0.126 2 0 "[ . 1]"
1 6 DT 2.261 0.113 4 0 "[ . 1]"
1 7 DC 1.594 0.216 1 0 "[ . 1]"
1 8 DG 1.263 0.216 1 0 "[ . 1]"
1 9 GAO 2.053 0.205 10 0 "[ . 1]"
1 10 UAR 2.272 0.289 7 0 "[ . 1]"
1 11 CAR 2.120 0.236 8 0 "[ . 1]"
1 12 CAR 1.823 0.198 2 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 H1' 1 1 DG H2' 2.600 2.300 3.100 2.772 2.727 2.795 . 0 0 "[ . 1]" 1
2 1 2 DG H1' 1 2 DG H2' 2.600 2.300 3.100 2.779 2.721 2.828 . 0 0 "[ . 1]" 1
3 1 3 DA H1' 1 3 DA H2' 2.500 2.200 3.000 2.737 2.703 2.774 . 0 0 "[ . 1]" 1
4 1 4 DC H1' 1 4 DC H2' 2.600 2.300 3.100 2.802 2.769 2.842 . 0 0 "[ . 1]" 1
5 1 5 DT H1' 1 5 DT H2' 2.600 2.300 3.100 2.800 2.778 2.823 . 0 0 "[ . 1]" 1
6 1 6 DT H1' 1 6 DT H2' 2.700 2.400 3.200 2.994 2.987 3.001 . 0 0 "[ . 1]" 1
7 1 7 DC H1' 1 7 DC H2' 2.900 2.600 3.400 2.996 2.991 3.004 . 0 0 "[ . 1]" 1
8 1 8 DG H1' 1 8 DG H2' 2.900 2.600 3.400 2.997 2.994 3.003 . 0 0 "[ . 1]" 1
9 1 5 DT H1' 1 5 DT H2'' 2.300 2.100 2.500 2.238 2.228 2.246 . 0 0 "[ . 1]" 1
10 1 6 DT H1' 1 6 DT H2'' 2.300 2.100 2.500 2.288 2.273 2.296 . 0 0 "[ . 1]" 1
11 1 7 DC H1' 1 7 DC H2'' 2.400 2.200 2.600 2.289 2.282 2.296 . 0 0 "[ . 1]" 1
12 1 8 DG H1' 1 8 DG H2'' 2.400 2.200 2.600 2.290 2.285 2.298 . 0 0 "[ . 1]" 1
13 1 1 DG H1' 1 1 DG H3' 3.500 3.000 4.200 3.871 3.836 3.893 . 0 0 "[ . 1]" 1
14 1 2 DG H1' 1 2 DG H3' 3.700 3.200 4.400 3.867 3.824 3.895 . 0 0 "[ . 1]" 1
15 1 4 DC H1' 1 4 DC H3' 3.800 3.300 4.500 3.885 3.854 3.906 . 0 0 "[ . 1]" 1
16 1 5 DT H1' 1 5 DT H3' 3.500 3.000 4.200 3.906 3.889 3.919 . 0 0 "[ . 1]" 1
17 1 6 DT H1' 1 6 DT H3' 3.500 3.000 4.200 3.920 3.897 3.932 . 0 0 "[ . 1]" 1
18 1 7 DC H1' 1 7 DC H3' 3.700 3.200 4.400 3.911 3.896 3.937 . 0 0 "[ . 1]" 1
19 1 8 DG H1' 1 8 DG H3' 3.400 2.900 4.100 3.910 3.887 3.926 . 0 0 "[ . 1]" 1
20 1 10 UAR H1' 1 10 UAR H3' 3.500 3.000 4.200 3.887 3.877 3.902 . 0 0 "[ . 1]" 1
21 1 12 CAR H1' 1 12 CAR H3' 3.400 2.900 4.100 3.877 3.869 3.885 . 0 0 "[ . 1]" 1
22 1 1 DG H1' 1 1 DG H4' 3.100 2.800 3.600 3.347 3.287 3.476 . 0 0 "[ . 1]" 1
23 1 2 DG H1' 1 2 DG H4' 3.100 2.800 3.600 3.329 3.135 3.544 . 0 0 "[ . 1]" 1
24 1 3 DA H1' 1 3 DA H4' 3.000 2.700 3.500 3.369 3.218 3.489 . 0 0 "[ . 1]" 1
25 1 4 DC H1' 1 4 DC H4' 3.200 2.900 3.700 3.290 3.073 3.408 . 0 0 "[ . 1]" 1
26 1 5 DT H1' 1 5 DT H4' 3.200 2.900 3.700 3.331 3.278 3.382 . 0 0 "[ . 1]" 1
27 1 6 DT H1' 1 6 DT H4' 3.000 2.700 3.500 3.327 3.156 3.374 . 0 0 "[ . 1]" 1
28 1 7 DC H1' 1 7 DC H4' 3.200 2.900 3.700 3.246 3.105 3.331 . 0 0 "[ . 1]" 1
29 1 8 DG H1' 1 8 DG H4' 2.900 2.600 3.400 3.293 3.149 3.371 . 0 0 "[ . 1]" 1
30 1 9 GAO H1' 1 9 GAO H4' 2.500 2.300 2.700 2.855 2.778 2.905 0.205 10 0 "[ . 1]" 1
31 1 10 UAR H1' 1 10 UAR H4' 2.400 2.200 2.600 2.825 2.759 2.889 0.289 7 0 "[ . 1]" 1
32 1 11 CAR H1' 1 11 CAR H4' 2.400 2.200 2.600 2.805 2.776 2.836 0.236 8 0 "[ . 1]" 1
33 1 12 CAR H1' 1 12 CAR H4' 2.400 2.200 2.600 2.769 2.745 2.798 0.198 2 0 "[ . 1]" 1
34 1 1 DG H2' 1 1 DG H3' 2.500 2.300 2.700 2.273 2.257 2.315 0.043 6 0 "[ . 1]" 1
35 1 3 DA H2' 1 3 DA H3' 2.700 2.400 3.200 2.314 2.302 2.321 0.098 2 0 "[ . 1]" 1
36 1 4 DC H2' 1 4 DC H3' 2.500 2.300 2.700 2.282 2.277 2.292 0.023 10 0 "[ . 1]" 1
37 1 5 DT H2' 1 5 DT H3' 2.300 2.100 2.500 2.268 2.249 2.282 . 0 0 "[ . 1]" 1
38 1 6 DT H2' 1 6 DT H3' 2.300 2.100 2.500 2.263 2.248 2.280 . 0 0 "[ . 1]" 1
39 1 7 DC H2' 1 7 DC H3' 2.300 2.100 2.500 2.248 2.240 2.255 . 0 0 "[ . 1]" 1
40 1 8 DG H2' 1 8 DG H3' 2.300 2.100 2.500 2.264 2.247 2.281 . 0 0 "[ . 1]" 1
41 1 5 DT H2'' 1 5 DT H3' 2.800 2.500 3.300 2.973 2.964 2.981 . 0 0 "[ . 1]" 1
42 1 6 DT H2'' 1 6 DT H3' 2.600 2.300 3.100 2.741 2.716 2.763 . 0 0 "[ . 1]" 1
43 1 7 DC H2'' 1 7 DC H3' 2.500 2.200 3.000 2.755 2.749 2.770 . 0 0 "[ . 1]" 1
44 1 8 DG H2'' 1 8 DG H3' 2.600 2.300 3.100 2.745 2.711 2.760 . 0 0 "[ . 1]" 1
45 1 1 DG H2' 1 1 DG H4' 3.500 3.000 4.200 3.880 3.864 3.895 . 0 0 "[ . 1]" 1
46 1 5 DT H2' 1 5 DT H4' 3.400 2.900 4.100 3.903 3.886 3.920 . 0 0 "[ . 1]" 1
47 1 6 DT H2' 1 6 DT H4' 3.500 3.000 4.200 3.895 3.872 3.911 . 0 0 "[ . 1]" 1
48 1 7 DC H2' 1 7 DC H4' 3.600 3.100 4.300 3.896 3.877 3.910 . 0 0 "[ . 1]" 1
49 1 8 DG H2' 1 8 DG H4' 3.700 3.200 4.400 3.891 3.858 3.905 . 0 0 "[ . 1]" 1
50 1 5 DT H2'' 1 5 DT H4' 2.800 2.500 3.300 3.016 2.954 3.065 . 0 0 "[ . 1]" 1
51 1 6 DT H2'' 1 6 DT H4' 3.800 3.300 4.500 3.878 3.802 3.933 . 0 0 "[ . 1]" 1
52 1 7 DC H2'' 1 7 DC H4' 3.700 3.200 4.400 3.836 3.758 3.878 . 0 0 "[ . 1]" 1
53 1 8 DG H2'' 1 8 DG H4' 3.400 2.900 4.100 3.877 3.812 3.952 . 0 0 "[ . 1]" 1
54 1 1 DG H3' 1 1 DG H4' 2.700 2.400 3.200 3.003 2.997 3.009 . 0 0 "[ . 1]" 1
55 1 5 DT H3' 1 5 DT H4' 2.700 2.400 3.200 2.997 2.988 3.001 . 0 0 "[ . 1]" 1
56 1 7 DC H3' 1 7 DC H4' 2.600 2.300 3.100 2.843 2.831 2.861 . 0 0 "[ . 1]" 1
57 1 8 DG H3' 1 8 DG H4' 2.600 2.300 3.100 2.829 2.794 2.856 . 0 0 "[ . 1]" 1
58 1 10 UAR H3' 1 10 UAR H4' 2.900 2.600 3.400 2.964 2.954 2.981 . 0 0 "[ . 1]" 1
59 1 1 DG H1' 1 1 DG H8 3.300 2.800 4.000 3.718 3.668 3.764 . 0 0 "[ . 1]" 1
60 1 2 DG H1' 1 2 DG H8 3.300 2.800 4.000 3.758 3.690 3.783 . 0 0 "[ . 1]" 1
61 1 3 DA H1' 1 3 DA H8 3.400 2.900 4.100 3.803 3.780 3.826 . 0 0 "[ . 1]" 1
62 1 4 DC H1' 1 4 DC H6 3.400 2.900 4.100 3.691 3.672 3.716 . 0 0 "[ . 1]" 1
63 1 5 DT H1' 1 5 DT H6 3.200 2.700 4.200 3.699 3.669 3.727 . 0 0 "[ . 1]" 1
64 1 6 DT H1' 1 6 DT H6 3.500 . 5.000 3.708 3.668 3.732 . 0 0 "[ . 1]" 1
65 1 7 DC H1' 1 7 DC H6 3.500 . 5.000 3.580 3.185 3.734 . 0 0 "[ . 1]" 1
66 1 9 GAO H1' 1 9 GAO H8 3.800 3.300 4.500 3.862 3.850 3.877 . 0 0 "[ . 1]" 1
67 1 10 UAR H1' 1 10 UAR H6 3.800 3.300 4.500 3.684 3.658 3.703 . 0 0 "[ . 1]" 1
68 1 11 CAR H1' 1 11 CAR H6 3.600 3.100 4.300 3.691 3.663 3.704 . 0 0 "[ . 1]" 1
69 1 12 CAR H1' 1 12 CAR H6 3.500 3.000 4.200 3.700 3.684 3.718 . 0 0 "[ . 1]" 1
70 1 1 DG H2' 1 1 DG H8 3.300 3.000 3.800 3.808 3.716 3.865 0.065 7 0 "[ . 1]" 1
71 1 2 DG H2' 1 2 DG H8 3.500 3.200 4.000 3.670 3.522 3.863 . 0 0 "[ . 1]" 1
72 1 3 DA H2' 1 3 DA H8 3.000 2.700 3.500 3.574 3.526 3.624 0.124 4 0 "[ . 1]" 1
73 1 4 DC H2' 1 4 DC H6 3.000 2.700 3.500 3.295 3.143 3.428 . 0 0 "[ . 1]" 1
74 1 5 DT H2' 1 5 DT H6 2.500 2.200 3.200 3.054 2.926 3.198 . 0 0 "[ . 1]" 1
75 1 6 DT H2' 1 6 DT H6 2.500 . 3.200 2.491 2.184 2.828 . 0 0 "[ . 1]" 1
76 1 7 DC H2' 1 7 DC H6 2.500 . 3.200 2.308 1.811 2.916 . 0 0 "[ . 1]" 1
77 1 5 DT H2'' 1 5 DT H6 3.100 2.600 4.100 4.172 4.109 4.226 0.126 2 0 "[ . 1]" 1
78 1 6 DT H2'' 1 6 DT H6 3.500 . 5.000 3.980 3.765 4.208 . 0 0 "[ . 1]" 1
79 1 7 DC H2'' 1 7 DC H6 3.500 . 5.000 3.520 2.450 4.261 . 0 0 "[ . 1]" 1
80 1 1 DG H3' 1 1 DG H8 2.800 2.500 3.300 3.333 2.918 3.465 0.165 4 0 "[ . 1]" 1
81 1 2 DG H3' 1 2 DG H8 2.900 2.600 3.400 3.127 2.711 3.456 0.056 3 0 "[ . 1]" 1
82 1 3 DA H3' 1 3 DA H8 2.800 2.500 3.300 2.838 2.678 3.108 . 0 0 "[ . 1]" 1
83 1 4 DC H3' 1 4 DC H6 2.800 2.500 3.300 2.687 2.492 2.863 0.008 1 0 "[ . 1]" 1
84 1 5 DT H3' 1 5 DT H6 2.700 2.400 3.700 2.517 2.384 2.637 0.016 1 0 "[ . 1]" 1
85 1 6 DT H3' 1 6 DT H6 5.000 3.000 7.000 3.882 3.707 4.065 . 0 0 "[ . 1]" 1
86 1 7 DC H3' 1 7 DC H6 5.000 3.000 7.000 3.964 3.581 4.245 . 0 0 "[ . 1]" 1
87 1 12 CAR H3' 1 12 CAR H6 3.200 2.900 3.700 3.614 3.370 3.725 0.025 1 0 "[ . 1]" 1
88 1 3 DA H1' 1 3 DA H2 3.700 3.200 4.400 4.544 4.519 4.566 0.166 4 0 "[ . 1]" 1
89 1 1 DG H1' 1 2 DG H8 3.800 3.300 4.500 4.404 4.100 4.555 0.055 10 0 "[ . 1]" 1
90 1 2 DG H1' 1 3 DA H8 3.900 3.400 4.600 4.489 4.286 4.632 0.032 6 0 "[ . 1]" 1
91 1 3 DA H1' 1 4 DC H6 3.900 3.400 4.600 4.668 4.606 4.704 0.104 6 0 "[ . 1]" 1
92 1 4 DC H1' 1 5 DT H6 4.200 3.700 5.700 5.042 4.690 5.334 . 0 0 "[ . 1]" 1
93 1 8 DG H1' 1 9 GAO H8 5.000 3.000 7.000 3.926 3.008 5.508 . 0 0 "[ . 1]" 1
94 1 9 GAO H1' 1 10 UAR H6 3.700 3.200 4.400 3.570 3.439 3.739 . 0 0 "[ . 1]" 1
95 1 10 UAR H1' 1 11 CAR H6 3.600 3.100 4.300 3.773 3.628 3.847 . 0 0 "[ . 1]" 1
96 1 11 CAR H1' 1 12 CAR H6 3.700 3.200 4.400 3.856 3.684 4.089 . 0 0 "[ . 1]" 1
97 1 1 DG H2' 1 2 DG H8 2.500 2.200 3.000 2.052 2.006 2.110 0.194 10 0 "[ . 1]" 1
98 1 2 DG H2' 1 3 DA H8 2.400 2.100 2.900 2.032 1.992 2.096 0.108 8 0 "[ . 1]" 1
99 1 3 DA H2' 1 4 DC H6 2.500 2.200 3.000 2.063 1.998 2.142 0.202 9 0 "[ . 1]" 1
100 1 4 DC H2' 1 5 DT H6 2.800 2.300 3.800 2.317 2.209 2.498 0.091 10 0 "[ . 1]" 1
101 1 5 DT H2' 1 6 DT H6 3.500 . 5.000 2.576 2.011 2.953 . 0 0 "[ . 1]" 1
102 1 8 DG H2' 1 9 GAO H8 5.000 3.000 7.000 4.518 3.189 6.806 . 0 0 "[ . 1]" 1
103 1 5 DT H2'' 1 6 DT H6 3.500 . 5.000 3.788 2.611 4.209 . 0 0 "[ . 1]" 1
104 1 8 DG H2'' 1 9 GAO H8 3.500 . 5.000 3.088 1.980 5.036 0.036 9 0 "[ . 1]" 1
105 1 1 DG H3' 1 2 DG H8 3.100 2.600 3.800 3.617 3.034 3.846 0.046 4 0 "[ . 1]" 1
106 1 3 DA H3' 1 4 DC H6 3.400 2.900 4.100 3.330 2.993 3.743 . 0 0 "[ . 1]" 1
107 1 4 DC H3' 1 5 DT H6 2.800 2.300 3.800 3.077 2.538 3.825 0.025 10 0 "[ . 1]" 1
108 1 3 DA H2 1 4 DC H1' 3.000 2.700 3.500 3.551 3.505 3.610 0.110 2 0 "[ . 1]" 1
109 1 3 DA H8 1 4 DC H5 4.200 3.700 4.900 3.947 3.615 4.636 0.085 10 0 "[ . 1]" 1
110 1 3 DA H2' 1 4 DC H5 3.700 3.200 4.400 3.427 3.118 4.123 0.082 4 0 "[ . 1]" 1
111 1 3 DA H2' 1 4 DC H1' 3.900 3.400 4.600 4.034 3.583 4.577 . 0 0 "[ . 1]" 1
112 1 4 DC H6 1 5 DT H6 4.300 3.800 5.800 4.507 3.739 5.303 0.061 3 0 "[ . 1]" 1
113 1 5 DT H2' 1 6 DT H2' 5.000 3.000 7.000 4.302 3.988 5.178 . 0 0 "[ . 1]" 1
114 1 5 DT H2'' 1 6 DT H2' 5.000 3.000 7.000 5.205 4.130 6.138 . 0 0 "[ . 1]" 1
115 1 5 DT H2' 1 7 DC H5 5.000 3.000 7.000 6.648 5.191 7.060 0.060 3 0 "[ . 1]" 1
116 1 6 DT H2' 1 7 DC H5 5.000 3.000 7.000 4.874 3.031 7.015 0.015 9 0 "[ . 1]" 1
117 1 6 DT H3' 1 7 DC H5 5.000 3.000 7.000 5.366 4.207 6.650 . 0 0 "[ . 1]" 1
118 1 7 DC H4' 1 8 DG C5' 4.000 . 6.000 3.963 2.876 5.904 . 0 0 "[ . 1]" 1
119 1 7 DC H4' 1 8 DG H8 5.000 3.000 7.000 5.364 3.943 7.067 0.067 4 0 "[ . 1]" 1
120 1 8 DG H1' 1 9 GAO H1' 5.000 3.000 7.000 5.105 3.396 6.942 . 0 0 "[ . 1]" 1
121 1 8 DG H1' 1 9 GAO H4' 5.000 3.000 7.000 5.396 4.373 6.848 . 0 0 "[ . 1]" 1
122 1 11 CAR H6 1 12 CAR H5 4.000 3.500 4.700 3.634 3.468 3.810 0.032 7 0 "[ . 1]" 1
123 1 3 DA H2 1 11 CAR H1' 3.700 3.200 4.400 3.480 3.191 3.840 0.009 3 0 "[ . 1]" 1
124 1 1 DG H1' 1 2 DG H5' 4.500 4.000 103.500 4.711 4.404 5.054 . 0 0 "[ . 1]" 1
125 1 1 DG H1' 1 2 DG H5'' 4.500 4.000 103.500 6.279 6.101 6.443 . 0 0 "[ . 1]" 1
126 1 2 DG H1' 1 3 DA H5' 4.500 4.000 103.500 4.535 4.228 4.740 . 0 0 "[ . 1]" 1
127 1 2 DG H1' 1 3 DA H5'' 4.500 4.000 103.500 6.164 5.962 6.328 . 0 0 "[ . 1]" 1
128 1 3 DA H1' 1 4 DC H5' 4.500 4.000 103.500 4.523 4.287 4.691 . 0 0 "[ . 1]" 1
129 1 3 DA H1' 1 4 DC H5'' 4.500 4.000 103.500 6.161 5.984 6.313 . 0 0 "[ . 1]" 1
130 1 4 DC H1' 1 5 DT H5' 4.500 4.000 103.500 4.743 4.238 5.375 . 0 0 "[ . 1]" 1
131 1 4 DC H1' 1 5 DT H5'' 4.500 4.000 103.500 6.381 5.960 6.958 . 0 0 "[ . 1]" 1
132 1 5 DT H1' 1 6 DT H5' 3.000 2.500 102.000 4.568 4.153 4.645 . 0 0 "[ . 1]" 1
133 1 5 DT H1' 1 6 DT H5'' 3.000 2.500 102.000 6.184 5.640 6.373 . 0 0 "[ . 1]" 1
134 1 6 DT H1' 1 7 DC H5' 4.000 3.500 103.000 5.077 3.415 7.340 0.085 10 0 "[ . 1]" 1
135 1 6 DT H1' 1 7 DC H5'' 4.000 3.500 103.000 6.089 4.843 7.021 . 0 0 "[ . 1]" 1
136 1 7 DC H1' 1 8 DG H5' 4.000 3.500 103.000 6.178 3.569 7.367 . 0 0 "[ . 1]" 1
137 1 7 DC H1' 1 8 DG H5'' 4.000 3.500 103.000 5.294 3.998 7.322 . 0 0 "[ . 1]" 1
138 1 8 DG H1' 1 9 GAO H5' 4.000 3.500 103.000 4.449 3.521 5.794 . 0 0 "[ . 1]" 1
139 1 8 DG H1' 1 9 GAO H5'' 4.000 3.500 103.000 5.889 5.073 6.595 . 0 0 "[ . 1]" 1
140 1 9 GAO H1' 1 10 UAR H5' 3.500 3.000 102.500 3.329 2.977 3.678 0.023 5 0 "[ . 1]" 1
141 1 9 GAO H1' 1 10 UAR H5'' 3.500 3.000 102.500 4.982 4.635 5.290 . 0 0 "[ . 1]" 1
142 1 10 UAR H1' 1 11 CAR H5' 3.500 3.000 102.500 3.626 3.461 3.894 . 0 0 "[ . 1]" 1
143 1 10 UAR H1' 1 11 CAR H5'' 3.500 3.000 102.500 5.306 5.138 5.551 . 0 0 "[ . 1]" 1
144 1 11 CAR H1' 1 12 CAR H5' 3.500 3.000 102.500 3.570 3.333 3.898 . 0 0 "[ . 1]" 1
145 1 11 CAR H1' 1 12 CAR H5'' 3.500 3.000 102.500 5.258 5.038 5.555 . 0 0 "[ . 1]" 1
146 1 5 DT H6 1 6 DT H6 4.500 4.000 103.500 4.301 3.990 4.855 0.010 8 0 "[ . 1]" 1
147 1 6 DT H6 1 7 DC H6 4.500 4.000 103.500 6.633 5.495 8.375 . 0 0 "[ . 1]" 1
148 1 7 DC H6 1 8 DG H8 4.500 4.000 103.500 6.960 4.841 8.623 . 0 0 "[ . 1]" 1
149 1 8 DG H8 1 9 GAO H8 4.500 4.000 103.500 5.973 3.951 8.606 0.049 10 0 "[ . 1]" 1
150 1 5 DT H3' 1 6 DT H6 3.000 2.500 102.000 2.899 2.411 4.001 0.089 6 0 "[ . 1]" 1
151 1 5 DT H4' 1 6 DT H5' 4.000 3.500 103.000 4.347 3.639 4.782 . 0 0 "[ . 1]" 1
152 1 5 DT H4' 1 6 DT H5'' 4.000 3.500 103.000 5.920 5.299 6.221 . 0 0 "[ . 1]" 1
153 1 5 DT H2' 1 6 DT H5' 3.500 3.000 102.500 3.326 2.919 4.038 0.081 8 0 "[ . 1]" 1
154 1 5 DT H2'' 1 6 DT H5' 3.000 2.500 102.000 2.419 2.387 2.458 0.113 4 0 "[ . 1]" 1
155 1 5 DT H2' 1 6 DT H5'' 3.500 3.000 102.500 4.487 4.057 4.961 . 0 0 "[ . 1]" 1
156 1 5 DT H2'' 1 6 DT H5'' 3.000 2.500 102.000 4.020 3.672 4.150 . 0 0 "[ . 1]" 1
157 1 5 DT H2'' 1 7 DC H5 3.500 3.000 102.500 7.274 5.068 8.337 . 0 0 "[ . 1]" 1
158 1 5 DT H3' 1 7 DC H5 4.000 3.500 103.000 7.890 5.947 8.925 . 0 0 "[ . 1]" 1
159 1 6 DT H1' 1 7 DC H5 4.000 3.500 103.000 5.004 3.487 8.193 0.013 8 0 "[ . 1]" 1
160 1 6 DT H2'' 1 7 DC H5 3.500 3.000 102.500 4.425 2.893 8.104 0.107 3 0 "[ . 1]" 1
161 1 6 DT H4' 1 7 DC H5 4.000 3.500 103.000 5.921 3.449 7.224 0.051 9 0 "[ . 1]" 1
162 1 6 DT H5' 1 7 DC H5 4.000 3.500 103.000 6.767 3.423 8.122 0.077 4 0 "[ . 1]" 1
163 1 6 DT H5'' 1 7 DC H5 4.000 3.500 103.000 6.394 3.573 7.586 . 0 0 "[ . 1]" 1
164 1 6 DT H2'' 1 7 DC H6 3.000 2.500 102.000 4.163 2.405 7.868 0.095 10 0 "[ . 1]" 1
165 1 6 DT H3' 1 7 DC H6 3.500 3.000 102.500 5.028 3.808 6.410 . 0 0 "[ . 1]" 1
166 1 6 DT H4' 1 7 DC H6 3.500 3.000 102.500 5.111 3.843 6.206 . 0 0 "[ . 1]" 1
167 1 6 DT H5' 1 7 DC H6 3.500 3.000 102.500 6.561 3.496 7.758 . 0 0 "[ . 1]" 1
168 1 6 DT H5'' 1 7 DC H6 3.500 3.000 102.500 6.162 3.578 7.094 . 0 0 "[ . 1]" 1
169 1 6 DT H5' 1 7 DC H5' 4.000 3.500 103.000 6.103 4.138 8.154 . 0 0 "[ . 1]" 1
170 1 6 DT H5'' 1 7 DC H5' 4.000 3.500 103.000 5.518 3.490 6.872 0.010 8 0 "[ . 1]" 1
171 1 6 DT H5' 1 7 DC H5'' 4.000 3.500 103.000 7.223 5.591 8.765 . 0 0 "[ . 1]" 1
172 1 6 DT H5'' 1 7 DC H5'' 4.000 3.500 103.000 6.562 5.052 7.759 . 0 0 "[ . 1]" 1
173 1 6 DT H4' 1 7 DC H5' 4.000 3.500 103.000 4.256 3.409 6.313 0.091 6 0 "[ . 1]" 1
174 1 6 DT H4' 1 7 DC H5'' 4.000 3.500 103.000 5.269 4.257 6.619 . 0 0 "[ . 1]" 1
175 1 6 DT H4' 1 7 DC H2' 4.000 3.500 103.000 6.088 3.602 7.832 . 0 0 "[ . 1]" 1
176 1 6 DT H5' 1 7 DC H2' 4.000 3.500 103.000 7.864 3.632 9.615 . 0 0 "[ . 1]" 1
177 1 6 DT H5'' 1 7 DC H2' 4.000 3.500 103.000 7.352 3.448 8.921 0.052 4 0 "[ . 1]" 1
178 1 6 DT H1' 1 8 DG H8 4.500 4.000 103.500 6.667 4.198 9.614 . 0 0 "[ . 1]" 1
179 1 6 DT H4' 1 8 DG H8 4.500 4.000 103.500 6.842 3.910 9.519 0.090 4 0 "[ . 1]" 1
180 1 6 DT H5' 1 8 DG H8 4.500 4.000 103.500 8.174 4.844 11.660 . 0 0 "[ . 1]" 1
181 1 6 DT H5'' 1 8 DG H8 4.500 4.000 103.500 8.806 5.889 11.905 . 0 0 "[ . 1]" 1
182 1 7 DC H1' 1 8 DG H8 4.000 3.500 103.000 5.743 3.444 7.939 0.056 7 0 "[ . 1]" 1
183 1 7 DC H2' 1 8 DG H8 4.500 4.000 103.500 6.872 4.491 8.556 . 0 0 "[ . 1]" 1
184 1 7 DC H2'' 1 8 DG H8 4.500 4.000 103.500 6.637 4.473 8.266 . 0 0 "[ . 1]" 1
185 1 7 DC H3' 1 8 DG H8 4.000 3.500 103.000 6.596 4.196 8.279 . 0 0 "[ . 1]" 1
186 1 7 DC H5' 1 8 DG H8 4.500 4.000 103.500 6.083 5.028 8.292 . 0 0 "[ . 1]" 1
187 1 7 DC H5'' 1 8 DG H8 4.500 4.000 103.500 6.491 4.000 8.653 . 0 0 "[ . 1]" 1
188 1 7 DC H1' 1 8 DG H1' 4.000 3.500 103.000 6.553 4.107 9.276 . 0 0 "[ . 1]" 1
189 1 7 DC H4' 1 8 DG H2' 4.500 4.000 103.500 5.681 4.227 8.534 . 0 0 "[ . 1]" 1
190 1 7 DC H4' 1 8 DG H2'' 4.500 4.000 103.500 6.706 5.094 9.905 . 0 0 "[ . 1]" 1
191 1 7 DC H2' 1 8 DG H4' 4.500 4.000 103.500 6.949 4.410 7.987 . 0 0 "[ . 1]" 1
192 1 7 DC H5' 1 8 DG H4' 4.000 3.500 103.000 5.963 3.618 8.857 . 0 0 "[ . 1]" 1
193 1 7 DC H5'' 1 8 DG H4' 4.000 3.500 103.000 5.592 3.477 7.915 0.023 5 0 "[ . 1]" 1
194 1 7 DC H2'' 1 8 DG H4' 4.500 4.000 103.500 6.430 4.638 7.315 . 0 0 "[ . 1]" 1
195 1 7 DC H3' 1 8 DG H5' 4.000 3.500 103.000 5.248 4.412 5.875 . 0 0 "[ . 1]" 1
196 1 7 DC H3' 1 8 DG H5'' 4.000 3.500 103.000 4.770 3.936 5.694 . 0 0 "[ . 1]" 1
197 1 7 DC H4' 1 8 DG H5' 3.500 3.000 102.500 4.668 3.679 6.581 . 0 0 "[ . 1]" 1
198 1 7 DC H4' 1 8 DG H5'' 3.500 3.000 102.500 4.045 2.978 5.958 0.022 5 0 "[ . 1]" 1
199 1 7 DC H4' 1 8 DG H4' 4.000 3.500 103.000 4.798 3.284 7.345 0.216 1 0 "[ . 1]" 1
200 1 7 DC H2' 1 8 DG H5' 4.000 3.500 103.000 6.666 5.189 7.350 . 0 0 "[ . 1]" 1
201 1 7 DC H2' 1 8 DG H5'' 4.000 3.500 103.000 6.018 5.246 6.672 . 0 0 "[ . 1]" 1
202 1 7 DC H2'' 1 8 DG H5' 4.000 3.500 103.000 5.799 3.752 6.782 . 0 0 "[ . 1]" 1
203 1 7 DC H2'' 1 8 DG H5'' 4.000 3.500 103.000 5.091 3.645 5.718 . 0 0 "[ . 1]" 1
204 1 8 DG H8 1 9 GAO H1' 4.000 3.500 103.000 7.020 3.811 9.839 . 0 0 "[ . 1]" 1
205 1 8 DG H2' 1 9 GAO H5' 4.000 3.500 103.000 5.557 5.006 6.838 . 0 0 "[ . 1]" 1
206 1 8 DG H2' 1 9 GAO H5'' 4.000 3.500 103.000 6.713 6.081 7.130 . 0 0 "[ . 1]" 1
207 1 8 DG H2'' 1 9 GAO H5' 4.000 3.500 103.000 4.400 3.393 6.571 0.107 2 0 "[ . 1]" 1
208 1 8 DG H2'' 1 9 GAO H5'' 4.000 3.500 103.000 5.430 4.341 6.611 . 0 0 "[ . 1]" 1
209 1 8 DG H3' 1 9 GAO H5' 4.000 3.500 103.000 4.472 3.762 5.398 . 0 0 "[ . 1]" 1
210 1 8 DG H3' 1 9 GAO H5'' 4.000 3.500 103.000 5.512 4.765 5.793 . 0 0 "[ . 1]" 1
211 1 8 DG H4' 1 9 GAO H5' 3.500 3.000 102.500 3.616 2.962 4.374 0.038 5 0 "[ . 1]" 1
212 1 8 DG H4' 1 9 GAO H5'' 3.500 3.000 102.500 5.152 3.544 5.886 . 0 0 "[ . 1]" 1
213 1 8 DG H2'' 1 9 GAO H1' 4.000 3.500 103.000 5.598 3.437 7.681 0.063 2 0 "[ . 1]" 1
214 1 8 DG H2'' 1 10 UAR H5 4.500 4.000 103.500 6.440 5.020 8.480 . 0 0 "[ . 1]" 1
215 1 8 DG H1' 1 10 UAR H5 4.500 4.000 103.500 7.027 5.722 8.852 . 0 0 "[ . 1]" 1
216 1 8 DG H8 1 10 UAR H5 4.500 4.000 103.500 8.422 5.571 11.840 . 0 0 "[ . 1]" 1
217 1 8 DG H5' 1 8 DG H8 4.000 3.500 103.000 6.247 4.974 7.099 . 0 0 "[ . 1]" 1
218 1 8 DG H5'' 1 8 DG H8 4.000 3.500 103.000 5.249 3.391 6.988 0.109 1 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 5
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 1.370
_Distance_constraint_stats_list.Viol_max 0.056
_Distance_constraint_stats_list.Viol_rms 0.0116
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0027
_Distance_constraint_stats_list.Viol_average_violations_only 0.0457
_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 5 DT 0.081 0.056 2 0 "[ . 1]"
1 6 DT 0.056 0.056 7 0 "[ . 1]"
1 8 DG 0.137 0.056 2 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 5 DT O2 1 8 DG H1 3.000 . 102.000 7.318 1.944 12.691 0.056 2 0 "[ . 1]" 2
2 1 6 DT O4' 1 8 DG H1 3.000 . 102.000 8.382 3.628 12.195 . 0 0 "[ . 1]" 2
3 1 6 DT O2 1 8 DG H1 3.000 . 102.000 7.090 1.944 9.613 0.056 7 0 "[ . 1]" 2
4 1 5 DT H3 1 8 DG N7 3.000 . 102.000 6.092 1.975 9.997 0.025 10 0 "[ . 1]" 2
5 1 5 DT H3 1 8 DG O6 3.000 . 102.000 6.180 2.098 11.699 . 0 0 "[ . 1]" 2
stop_
save_
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