NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
373646 |
1dxa   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1dxa
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 150
_Distance_constraint_stats_list.Viol_count 38
_Distance_constraint_stats_list.Viol_total 2.388
_Distance_constraint_stats_list.Viol_max 0.240
_Distance_constraint_stats_list.Viol_rms 0.0384
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0159
_Distance_constraint_stats_list.Viol_average_violations_only 0.0629
_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 0.024 0.024 1 0 "[ ]"
1 2 DG 0.002 0.002 1 0 "[ ]"
1 3 DT 0.267 0.084 1 0 "[ ]"
1 4 DC 0.123 0.084 1 0 "[ ]"
1 5 DA 0.039 0.028 1 0 "[ ]"
1 6 DC 0.350 0.240 1 0 "[ ]"
1 7 DG 0.224 0.110 1 0 "[ ]"
1 8 DA 0.080 0.064 1 0 "[ ]"
1 9 DG 0.011 0.011 1 0 "[ ]"
2 1 DC 0.398 0.211 1 0 "[ ]"
2 2 DT 0.205 0.075 1 0 "[ ]"
2 3 DC 0.102 0.076 1 0 "[ ]"
2 4 DG 0.456 0.176 1 0 "[ ]"
2 5 DG 0.131 0.099 1 0 "[ ]"
2 6 DG 0.205 0.060 1 0 "[ ]"
2 7 DA 0.139 0.065 1 0 "[ ]"
2 8 DC 0.058 0.058 1 0 "[ ]"
2 9 DC 0.110 0.058 1 0 "[ ]"
3 1 BAP 0.379 0.176 1 0 "[ ]"
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 O6 2 9 DC N4 . 2.540 3.140 2.945 2.945 2.945 . 0 0 "[ ]" 1
2 1 1 DG N2 2 9 DC O2 . 2.540 3.140 2.912 2.912 2.912 . 0 0 "[ ]" 1
3 1 1 DG N1 2 9 DC N3 . 2.620 3.220 2.973 2.973 2.973 . 0 0 "[ ]" 1
4 1 2 DG O6 2 8 DC N4 . 2.540 3.140 2.922 2.922 2.922 . 0 0 "[ ]" 1
5 1 2 DG N2 2 8 DC O2 . 2.540 3.140 2.900 2.900 2.900 . 0 0 "[ ]" 1
6 1 2 DG N1 2 8 DC N3 . 2.620 3.220 2.951 2.951 2.951 . 0 0 "[ ]" 1
7 1 3 DT O4 2 7 DA N6 . 2.520 3.120 3.048 3.048 3.048 . 0 0 "[ ]" 1
8 1 3 DT N3 2 7 DA N1 . 2.610 3.210 2.896 2.896 2.896 . 0 0 "[ ]" 1
9 1 7 DG O6 2 3 DC N4 . 2.540 3.140 3.142 3.142 3.142 0.002 1 0 "[ ]" 1
10 1 7 DG N2 2 3 DC O2 . 2.540 3.140 2.833 2.833 2.833 . 0 0 "[ ]" 1
11 1 7 DG N1 2 3 DC N3 . 2.620 3.220 3.016 3.016 3.016 . 0 0 "[ ]" 1
12 1 8 DA N6 2 2 DT O4 . 2.520 3.120 3.094 3.094 3.094 . 0 0 "[ ]" 1
13 1 8 DA N1 2 2 DT N3 . 2.610 3.210 2.884 2.884 2.884 . 0 0 "[ ]" 1
14 1 9 DG O6 2 1 DC N4 . 2.540 3.140 2.904 2.904 2.904 . 0 0 "[ ]" 1
15 1 9 DG N2 2 1 DC O2 . 2.540 3.140 2.961 2.961 2.961 . 0 0 "[ ]" 1
16 1 9 DG N1 2 1 DC N3 . 2.620 3.220 2.986 2.986 2.986 . 0 0 "[ ]" 1
17 1 4 DC N4 2 6 DG O6 . 2.540 3.140 2.947 2.947 2.947 . 0 0 "[ ]" 1
18 1 4 DC O2 2 6 DG N2 . 2.540 3.140 2.924 2.924 2.924 . 0 0 "[ ]" 1
19 1 4 DC N3 2 6 DG N1 . 2.620 3.220 2.964 2.964 2.964 . 0 0 "[ ]" 1
20 1 6 DC N4 2 4 DG O6 . 2.540 3.140 2.906 2.906 2.906 . 0 0 "[ ]" 1
21 1 6 DC O2 2 4 DG N2 . 2.540 3.140 2.925 2.925 2.925 . 0 0 "[ ]" 1
22 1 6 DC N3 2 4 DG N1 . 2.620 3.220 2.978 2.978 2.978 . 0 0 "[ ]" 1
23 1 8 DA H1' 1 9 DG H8 . 3.000 4.000 4.011 4.011 4.011 0.011 1 0 "[ ]" 1
24 1 6 DC H1' 1 7 DG H8 . 3.000 4.000 3.799 3.799 3.799 . 0 0 "[ ]" 1
25 1 4 DC H1' 1 5 DA H8 . 3.000 4.000 4.028 4.028 4.028 0.028 1 0 "[ ]" 1
26 1 3 DT H1' 1 4 DC H6 . 3.000 4.000 4.084 4.084 4.084 0.084 1 0 "[ ]" 1
27 1 2 DG H1' 1 3 DT H6 . 3.000 4.000 4.002 4.002 4.002 0.002 1 0 "[ ]" 1
28 1 1 DG H1' 1 2 DG H8 . 3.000 4.000 3.738 3.738 3.738 . 0 0 "[ ]" 1
29 2 1 DC H1' 2 2 DT H6 . 3.000 4.000 3.748 3.748 3.748 . 0 0 "[ ]" 1
30 2 5 DG H1' 2 6 DG H8 . 3.000 4.000 4.032 4.032 4.032 0.032 1 0 "[ ]" 1
31 2 6 DG H1' 2 7 DA H8 . 2.500 3.500 3.496 3.496 3.496 . 0 0 "[ ]" 1
32 1 1 DG H1' 1 1 DG H8 . 3.000 4.000 3.918 3.918 3.918 . 0 0 "[ ]" 1
33 1 2 DG H1' 1 2 DG H8 . 3.000 4.000 3.858 3.858 3.858 . 0 0 "[ ]" 1
34 1 3 DT H1' 1 3 DT H6 . 3.000 4.000 3.748 3.748 3.748 . 0 0 "[ ]" 1
35 1 4 DC H1' 1 4 DC H6 . 3.000 4.000 3.675 3.675 3.675 . 0 0 "[ ]" 1
36 1 7 DG H1' 1 7 DG H8 . 3.000 4.000 3.894 3.894 3.894 . 0 0 "[ ]" 1
37 1 9 DG H1' 1 9 DG H8 . 3.000 4.000 3.892 3.892 3.892 . 0 0 "[ ]" 1
38 2 2 DT H1' 2 2 DT H6 . 3.000 4.000 3.722 3.722 3.722 . 0 0 "[ ]" 1
39 2 5 DG H1' 2 5 DG H8 . 3.000 4.000 3.913 3.913 3.913 . 0 0 "[ ]" 1
40 2 6 DG H1' 2 6 DG H8 . 3.000 4.000 3.905 3.905 3.905 . 0 0 "[ ]" 1
41 1 2 DG H3' 1 2 DG H8 . 3.500 5.000 4.354 4.354 4.354 . 0 0 "[ ]" 1
42 1 2 DG H2' 1 3 DT H6 . 3.500 5.000 4.069 4.069 4.069 . 0 0 "[ ]" 1
43 1 7 DG H2' 1 8 DA H8 . 3.500 5.000 3.901 3.901 3.901 . 0 0 "[ ]" 1
44 2 1 DC H2' 2 2 DT H6 . 3.500 5.000 3.861 3.861 3.861 . 0 0 "[ ]" 1
45 2 3 DC H2' 2 4 DG H8 . 3.500 5.000 3.424 3.424 3.424 0.076 1 0 "[ ]" 1
46 2 6 DG H2' 2 7 DA H8 . 3.500 5.000 4.088 4.088 4.088 . 0 0 "[ ]" 1
47 2 7 DA H2' 2 8 DC H6 . 3.500 5.000 3.836 3.836 3.836 . 0 0 "[ ]" 1
48 2 8 DC H2' 2 9 DC H6 . 3.500 5.000 3.897 3.897 3.897 . 0 0 "[ ]" 1
49 1 1 DG H2' 1 1 DG H8 . 2.500 3.500 2.618 2.618 2.618 . 0 0 "[ ]" 1
50 1 2 DG H2' 1 2 DG H8 . . 2.500 2.308 2.308 2.308 . 0 0 "[ ]" 1
51 1 7 DG H2' 1 7 DG H8 . . 2.500 2.232 2.232 2.232 . 0 0 "[ ]" 1
52 1 8 DA H2' 1 8 DA H8 . . 2.500 2.280 2.280 2.280 . 0 0 "[ ]" 1
53 1 9 DG H2' 1 9 DG H8 . . 2.500 2.362 2.362 2.362 . 0 0 "[ ]" 1
54 2 2 DT H2' 2 2 DT H6 . . 2.500 2.143 2.143 2.143 . 0 0 "[ ]" 1
55 2 4 DG H2' 2 4 DG H8 . . 2.500 2.260 2.260 2.260 . 0 0 "[ ]" 1
56 2 6 DG H2' 2 6 DG H8 . . 2.500 2.311 2.311 2.311 . 0 0 "[ ]" 1
57 2 7 DA H2' 2 7 DA H8 . . 2.500 2.281 2.281 2.281 . 0 0 "[ ]" 1
58 2 9 DC H2' 2 9 DC H6 . . 2.500 2.176 2.176 2.176 . 0 0 "[ ]" 1
59 2 7 DA H8 2 8 DC H5 . 3.500 5.000 3.780 3.780 3.780 . 0 0 "[ ]" 1
60 2 1 DC H2'' 2 2 DT H6 . 2.500 3.500 2.425 2.425 2.425 0.075 1 0 "[ ]" 1
61 1 7 DG H2'' 1 8 DA H8 . 2.500 3.500 2.495 2.495 2.495 0.005 1 0 "[ ]" 1
62 2 2 DT H2'' 2 3 DC H5 . 3.500 5.000 3.771 3.771 3.771 . 0 0 "[ ]" 1
63 2 3 DC H2'' 2 4 DG H8 . 2.500 3.500 3.016 3.016 3.016 . 0 0 "[ ]" 1
64 2 6 DG H2'' 2 7 DA H8 . 2.500 3.500 2.469 2.469 2.469 0.031 1 0 "[ ]" 1
65 2 8 DC H2'' 2 9 DC H6 . . 2.500 2.303 2.303 2.303 . 0 0 "[ ]" 1
66 1 7 DG H2'' 1 7 DG H8 . 2.500 3.500 3.560 3.560 3.560 0.060 1 0 "[ ]" 1
67 1 8 DA H2'' 1 8 DA H8 . 2.500 3.500 3.564 3.564 3.564 0.064 1 0 "[ ]" 1
68 1 9 DG H2'' 1 9 DG H8 . 2.500 3.500 3.499 3.499 3.499 . 0 0 "[ ]" 1
69 2 1 DC H2'' 2 1 DC H6 . 2.500 3.500 3.711 3.711 3.711 0.211 1 0 "[ ]" 1
70 2 2 DT H2'' 2 2 DT H6 . 2.500 3.500 3.536 3.536 3.536 0.036 1 0 "[ ]" 1
71 2 6 DG H2'' 2 6 DG H8 . 2.500 3.500 3.538 3.538 3.538 0.038 1 0 "[ ]" 1
72 2 7 DA H2'' 2 7 DA H8 . 2.500 3.500 3.565 3.565 3.565 0.065 1 0 "[ ]" 1
73 2 9 DC H2'' 2 9 DC H6 . 2.500 3.500 3.558 3.558 3.558 0.058 1 0 "[ ]" 1
74 1 6 DC H3' 1 7 DG H8 . 3.500 5.000 5.110 5.110 5.110 0.110 1 0 "[ ]" 1
75 2 1 DC H3' 2 2 DT H6 . 3.500 5.000 4.935 4.935 4.935 . 0 0 "[ ]" 1
76 2 6 DG H3' 2 7 DA H8 . 3.500 5.000 5.043 5.043 5.043 0.043 1 0 "[ ]" 1
77 1 3 DT H3' 1 3 DT H6 . 3.500 5.000 4.257 4.257 4.257 . 0 0 "[ ]" 1
78 1 7 DG H3' 1 7 DG H8 . 3.500 5.000 4.397 4.397 4.397 . 0 0 "[ ]" 1
79 1 8 DA H3' 1 8 DA H8 . 3.500 5.000 4.490 4.490 4.490 . 0 0 "[ ]" 1
80 1 9 DG H3' 1 9 DG H8 . 3.500 5.000 4.691 4.691 4.691 . 0 0 "[ ]" 1
81 2 1 DC H3' 2 1 DC H6 . 3.500 5.000 4.533 4.533 4.533 . 0 0 "[ ]" 1
82 1 1 DG H1' 1 1 DG H2' . 2.500 3.500 3.060 3.060 3.060 . 0 0 "[ ]" 1
83 1 3 DT H1' 1 3 DT H2' . 2.500 3.500 3.045 3.045 3.045 . 0 0 "[ ]" 1
84 1 7 DG H1' 1 7 DG H2' . 2.500 3.500 3.066 3.066 3.066 . 0 0 "[ ]" 1
85 1 9 DG H1' 1 9 DG H2' . 2.500 3.500 3.018 3.018 3.018 . 0 0 "[ ]" 1
86 2 2 DT H1' 2 2 DT H2' . 2.500 3.500 3.048 3.048 3.048 . 0 0 "[ ]" 1
87 2 6 DG H1' 2 6 DG H2' . 2.500 3.500 3.051 3.051 3.051 . 0 0 "[ ]" 1
88 2 9 DC H1' 2 9 DC H2' . 2.500 3.500 3.048 3.048 3.048 . 0 0 "[ ]" 1
89 1 1 DG H1' 1 1 DG H2'' . 2.500 3.500 2.476 2.476 2.476 0.024 1 0 "[ ]" 1
90 1 3 DT H1' 1 3 DT H2'' . 2.500 3.500 2.424 2.424 2.424 0.076 1 0 "[ ]" 1
91 1 7 DG H1' 1 7 DG H2'' . 2.500 3.500 2.454 2.454 2.454 0.046 1 0 "[ ]" 1
92 2 2 DT H1' 2 2 DT H2'' . . 2.500 2.394 2.394 2.394 . 0 0 "[ ]" 1
93 2 5 DG H1' 2 5 DG H2'' . . 2.500 2.345 2.345 2.345 . 0 0 "[ ]" 1
94 2 6 DG H1' 2 6 DG H2'' . . 2.500 2.459 2.459 2.459 . 0 0 "[ ]" 1
95 2 8 DC H1' 2 8 DC H2'' . . 2.500 2.424 2.424 2.424 . 0 0 "[ ]" 1
96 2 9 DC H1' 2 9 DC H2'' . . 2.500 2.386 2.386 2.386 . 0 0 "[ ]" 1
97 1 3 DT H1' 1 3 DT H3' . 3.500 5.000 3.751 3.751 3.751 . 0 0 "[ ]" 1
98 2 2 DT H1' 2 2 DT H3' . 3.500 5.000 3.755 3.755 3.755 . 0 0 "[ ]" 1
99 1 3 DT H1' 1 3 DT H4' . 2.500 3.500 2.936 2.936 2.936 . 0 0 "[ ]" 1
100 2 2 DT H1' 2 2 DT H4' . 2.500 3.500 2.952 2.952 2.952 . 0 0 "[ ]" 1
101 1 2 DG H2' 1 2 DG H3' . . 2.500 2.188 2.188 2.188 . 0 0 "[ ]" 1
102 1 3 DT H2' 1 3 DT H3' . 2.500 3.500 2.453 2.453 2.453 0.047 1 0 "[ ]" 1
103 1 5 DA H2'' 1 5 DA H3' . 2.500 3.500 2.962 2.962 2.962 . 0 0 "[ ]" 1
104 1 6 DC Q2' 1 6 DC H3' . 2.500 3.500 2.260 2.260 2.260 0.240 1 0 "[ ]" 1
105 1 7 DG H2' 1 7 DG H3' . . 2.500 2.370 2.370 2.370 . 0 0 "[ ]" 1
106 1 8 DA H2' 1 8 DA H3' . . 2.500 2.399 2.399 2.399 . 0 0 "[ ]" 1
107 2 1 DC H2' 2 1 DC H3' . 2.500 3.500 2.388 2.388 2.388 0.112 1 0 "[ ]" 1
108 2 2 DT H2' 2 2 DT H3' . 2.500 3.500 2.430 2.430 2.430 0.070 1 0 "[ ]" 1
109 2 5 DG H2' 2 5 DG H3' . 2.500 3.500 2.401 2.401 2.401 0.099 1 0 "[ ]" 1
110 2 6 DG H2' 2 6 DG H3' . 2.500 3.500 2.440 2.440 2.440 0.060 1 0 "[ ]" 1
111 2 7 DA H2' 2 7 DA H3' . . 2.500 2.357 2.357 2.357 . 0 0 "[ ]" 1
112 2 8 DC H2' 2 8 DC H3' . 2.500 3.500 2.442 2.442 2.442 0.058 1 0 "[ ]" 1
113 2 9 DC H2' 2 9 DC H3' . 2.500 3.500 2.448 2.448 2.448 0.052 1 0 "[ ]" 1
114 1 2 DG H2'' 1 2 DG H3' . 2.500 3.500 2.514 2.514 2.514 . 0 0 "[ ]" 1
115 1 3 DT H2'' 1 3 DT H3' . 2.500 3.500 2.745 2.745 2.745 . 0 0 "[ ]" 1
116 1 7 DG H2'' 1 7 DG H3' . 2.500 3.500 2.728 2.728 2.728 . 0 0 "[ ]" 1
117 1 8 DA H2'' 1 8 DA H3' . 2.500 3.500 2.727 2.727 2.727 . 0 0 "[ ]" 1
118 1 9 DG H2'' 1 9 DG H3' . 2.500 3.500 2.728 2.728 2.728 . 0 0 "[ ]" 1
119 2 1 DC H2'' 2 1 DC H3' . 2.500 3.500 2.692 2.692 2.692 . 0 0 "[ ]" 1
120 2 2 DT H2'' 2 2 DT H3' . 2.500 3.500 2.797 2.797 2.797 . 0 0 "[ ]" 1
121 2 3 DC H2'' 2 3 DC H3' . 2.500 3.500 2.960 2.960 2.960 . 0 0 "[ ]" 1
122 2 4 DG H2'' 2 4 DG H3' . 2.500 3.500 2.697 2.697 2.697 . 0 0 "[ ]" 1
123 2 5 DG H2'' 2 5 DG H3' . 2.500 3.500 2.900 2.900 2.900 . 0 0 "[ ]" 1
124 2 6 DG H2'' 2 6 DG H3' . 2.500 3.500 2.744 2.744 2.744 . 0 0 "[ ]" 1
125 2 7 DA H2'' 2 7 DA H3' . 2.500 3.500 2.768 2.768 2.768 . 0 0 "[ ]" 1
126 2 8 DC H2'' 2 8 DC H3' . 2.500 3.500 2.761 2.761 2.761 . 0 0 "[ ]" 1
127 2 9 DC H2'' 2 9 DC H3' . 2.500 3.500 2.741 2.741 2.741 . 0 0 "[ ]" 1
128 1 9 DG H2' 1 9 DG H4' . 3.500 5.000 3.851 3.851 3.851 . 0 0 "[ ]" 1
129 2 3 DC H2' 2 3 DC H4' . 3.500 5.000 3.943 3.943 3.943 . 0 0 "[ ]" 1
130 2 3 DC H2'' 2 3 DC H4' . 3.500 5.000 3.548 3.548 3.548 . 0 0 "[ ]" 1
131 2 8 DC H2' 2 8 DC H4' . 3.500 5.000 3.815 3.815 3.815 . 0 0 "[ ]" 1
132 2 8 DC H2'' 2 8 DC H4' . 3.500 5.000 4.035 4.035 4.035 . 0 0 "[ ]" 1
133 1 9 DG H2'' 1 9 DG H4' . 3.500 5.000 4.061 4.061 4.061 . 0 0 "[ ]" 1
134 1 4 DC H2'' 1 5 DA H2 . 3.500 5.000 3.488 3.488 3.488 0.012 1 0 "[ ]" 1
135 2 8 DC H6 2 9 DC H5 . 3.500 5.000 3.696 3.696 3.696 . 0 0 "[ ]" 1
136 2 5 DG H1 2 6 DG H1 . 3.000 5.000 3.249 3.249 3.249 . 0 0 "[ ]" 1
137 1 3 DT H2' 1 3 DT H6 . . 2.500 2.165 2.165 2.165 . 0 0 "[ ]" 1
138 1 3 DT H2'' 1 3 DT H6 . 2.500 3.500 3.559 3.559 3.559 0.059 1 0 "[ ]" 1
139 2 3 DC H2' 2 3 DC H5 . 3.500 5.000 4.120 4.120 4.120 . 0 0 "[ ]" 1
140 2 2 DT H2' 2 3 DC H5 . 3.500 5.000 3.585 3.585 3.585 . 0 0 "[ ]" 1
141 2 2 DT H6 2 3 DC H5 . 3.500 5.000 3.476 3.476 3.476 0.024 1 0 "[ ]" 1
142 2 4 DG H3' 3 1 BAP H10 . 3.500 5.000 5.027 5.027 5.027 0.027 1 0 "[ ]" 1
143 2 4 DG H2' 3 1 BAP H10 . 3.500 5.000 3.452 3.452 3.452 0.048 1 0 "[ ]" 1
144 2 4 DG H8 3 1 BAP H10 . 3.500 5.000 3.880 3.880 3.880 . 0 0 "[ ]" 1
145 2 4 DG H1' 3 1 BAP H1 . 3.500 5.000 3.375 3.375 3.375 0.125 1 0 "[ ]" 1
146 2 4 DG H2' 3 1 BAP H1 . 3.500 5.000 5.176 5.176 5.176 0.176 1 0 "[ ]" 1
147 2 4 DG H1' 3 1 BAP H9 . 3.500 5.000 4.884 4.884 4.884 . 0 0 "[ ]" 1
148 2 4 DG H2' 3 1 BAP H9 . 3.500 5.000 3.882 3.882 3.882 . 0 0 "[ ]" 1
149 2 4 DG H2'' 3 1 BAP H9 . 3.500 5.000 3.794 3.794 3.794 . 0 0 "[ ]" 1
150 2 4 DG H1' 3 1 BAP H2 . 3.500 5.000 5.004 5.004 5.004 0.004 1 0 "[ ]" 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 102
_Distance_constraint_stats_list.Viol_count 37
_Distance_constraint_stats_list.Viol_total 7.383
_Distance_constraint_stats_list.Viol_max 0.558
_Distance_constraint_stats_list.Viol_rms 0.1331
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0724
_Distance_constraint_stats_list.Viol_average_violations_only 0.1995
_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 2 DG 0.801 0.399 1 0 "[ ]"
1 3 DT 0.328 0.328 1 0 "[ ]"
1 4 DC 1.194 0.503 1 1 [+]
1 5 DA 1.209 0.503 1 1 [+]
1 6 DC 0.943 0.554 1 1 [+]
1 7 DG 0.735 0.554 1 1 [+]
1 8 DA 0.462 0.462 1 0 "[ ]"
1 9 DG 0.453 0.354 1 0 "[ ]"
2 1 DC 0.508 0.284 1 0 "[ ]"
2 2 DT 0.170 0.088 1 0 "[ ]"
2 3 DC 0.403 0.121 1 0 "[ ]"
2 4 DG 0.237 0.162 1 0 "[ ]"
2 5 DG 0.000 0.000 . 0 "[ ]"
2 7 DA 0.529 0.382 1 0 "[ ]"
2 8 DC 0.705 0.558 1 1 [+]
2 9 DC 0.311 0.311 1 0 "[ ]"
3 1 BAP 0.259 0.162 1 0 "[ ]"
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 3 DT H2' 1 4 DC H6 5.000 3.500 5.000 3.172 3.172 3.172 0.328 1 0 "[ ]" 2
2 1 6 DC Q2' 1 7 DG H8 5.000 3.500 5.000 2.946 2.946 2.946 0.554 1 1 [+] 2
3 1 8 DA H2' 1 9 DG H8 5.000 3.500 5.000 3.592 3.592 3.592 . 0 0 "[ ]" 2
4 2 2 DT H2' 2 3 DC H6 5.000 3.500 5.000 3.418 3.418 3.418 0.082 1 0 "[ ]" 2
5 1 4 DC H2' 1 4 DC H6 2.500 . 2.500 2.030 2.030 2.030 . 0 0 "[ ]" 2
6 1 6 DC Q2' 1 6 DC H6 2.500 2.500 2.500 2.224 2.224 2.224 0.276 1 0 "[ ]" 2
7 2 1 DC H2' 2 1 DC H6 3.500 2.500 3.500 2.580 2.580 2.580 . 0 0 "[ ]" 2
8 2 3 DC H2' 2 3 DC H6 2.500 . 2.500 2.125 2.125 2.125 . 0 0 "[ ]" 2
9 2 8 DC H2' 2 8 DC H6 2.500 . 2.500 2.143 2.143 2.143 . 0 0 "[ ]" 2
10 1 2 DG H2'' 1 3 DT H6 3.500 2.500 3.500 2.627 2.627 2.627 . 0 0 "[ ]" 2
11 1 3 DT H2'' 1 4 DC H6 3.500 2.500 3.500 2.610 2.610 2.610 . 0 0 "[ ]" 2
12 1 8 DA H2'' 1 9 DG H8 3.500 2.500 3.500 2.731 2.731 2.731 . 0 0 "[ ]" 2
13 2 2 DT H2'' 2 3 DC H6 3.500 2.500 3.500 2.412 2.412 2.412 0.088 1 0 "[ ]" 2
14 2 7 DA H2'' 2 8 DC H6 3.500 2.500 3.500 2.353 2.353 2.353 0.147 1 0 "[ ]" 2
15 1 2 DG H2'' 1 2 DG H8 3.500 2.500 3.500 3.592 3.592 3.592 0.092 1 0 "[ ]" 2
16 1 4 DC H2'' 1 4 DC H6 3.500 2.500 3.500 3.409 3.409 3.409 . 0 0 "[ ]" 2
17 2 3 DC H2'' 2 3 DC H6 3.500 2.500 3.500 3.561 3.561 3.561 0.061 1 0 "[ ]" 2
18 2 4 DG H2'' 2 4 DG H8 3.500 2.500 3.500 3.485 3.485 3.485 . 0 0 "[ ]" 2
19 2 8 DC H2'' 2 8 DC H6 3.500 2.500 3.500 3.483 3.483 3.483 . 0 0 "[ ]" 2
20 1 7 DG H1' 1 8 DA H8 4.000 3.000 4.000 3.633 3.633 3.633 . 0 0 "[ ]" 2
21 2 2 DT H1' 2 3 DC H6 4.000 3.000 4.000 3.846 3.846 3.846 . 0 0 "[ ]" 2
22 2 4 DG H1' 3 1 BAP H10 3.500 2.500 3.500 3.210 3.210 3.210 . 0 0 "[ ]" 2
23 2 7 DA H1' 2 8 DC H6 4.000 3.000 4.000 3.615 3.615 3.615 . 0 0 "[ ]" 2
24 2 8 DC H1' 2 9 DC H6 4.000 3.000 4.000 3.278 3.278 3.278 . 0 0 "[ ]" 2
25 1 5 DA H1' 1 5 DA H8 2.500 . 2.500 2.520 2.520 2.520 0.020 1 0 "[ ]" 2
26 1 6 DC H1' 1 6 DC H6 5.000 3.500 5.000 3.828 3.828 3.828 . 0 0 "[ ]" 2
27 1 8 DA H1' 1 8 DA H8 5.000 3.500 5.000 3.887 3.887 3.887 . 0 0 "[ ]" 2
28 2 1 DC H1' 2 1 DC H6 5.000 3.500 5.000 3.699 3.699 3.699 . 0 0 "[ ]" 2
29 2 3 DC H1' 2 3 DC H6 5.000 3.500 5.000 3.601 3.601 3.601 . 0 0 "[ ]" 2
30 2 4 DG H1' 2 4 DG H8 5.000 3.500 5.000 3.884 3.884 3.884 . 0 0 "[ ]" 2
31 2 7 DA H1' 2 7 DA H8 5.000 3.500 5.000 3.889 3.889 3.889 . 0 0 "[ ]" 2
32 2 8 DC H1' 2 8 DC H6 5.000 3.500 5.000 3.741 3.741 3.741 . 0 0 "[ ]" 2
33 2 9 DC H1' 2 9 DC H6 5.000 3.500 5.000 3.740 3.740 3.740 . 0 0 "[ ]" 2
34 1 5 DA H3' 1 6 DC H6 5.000 3.500 5.000 3.646 3.646 3.646 . 0 0 "[ ]" 2
35 1 4 DC H3' 1 4 DC H6 5.000 3.500 5.000 3.818 3.818 3.818 . 0 0 "[ ]" 2
36 2 3 DC H3' 2 3 DC H6 5.000 3.500 5.000 3.511 3.511 3.511 . 0 0 "[ ]" 2
37 2 4 DG H3' 2 4 DG H8 5.000 3.500 5.000 4.513 4.513 4.513 . 0 0 "[ ]" 2
38 2 8 DC H3' 2 8 DC H6 5.000 3.500 5.000 4.338 4.338 4.338 . 0 0 "[ ]" 2
39 1 2 DG H1' 1 2 DG H2' 3.500 2.500 3.500 2.946 2.946 2.946 . 0 0 "[ ]" 2
40 1 4 DC H1' 1 4 DC H2' 3.500 2.500 3.500 3.060 3.060 3.060 . 0 0 "[ ]" 2
41 1 5 DA H1' 1 5 DA H2'' 3.500 2.500 3.500 2.263 2.263 2.263 0.237 1 0 "[ ]" 2
42 1 6 DC H1' 1 6 DC Q2' 3.500 2.500 3.500 2.386 2.386 2.386 0.114 1 0 "[ ]" 2
43 1 8 DA H1' 1 8 DA H2' 3.500 2.500 3.500 3.029 3.029 3.029 . 0 0 "[ ]" 2
44 2 1 DC H1' 2 1 DC H2' 3.500 2.500 3.500 3.007 3.007 3.007 . 0 0 "[ ]" 2
45 2 3 DC H1' 2 3 DC H2' 3.500 2.500 3.500 3.023 3.023 3.023 . 0 0 "[ ]" 2
46 2 4 DG H1' 2 4 DG H2' 3.500 2.500 3.500 3.017 3.017 3.017 . 0 0 "[ ]" 2
47 2 5 DG H1' 2 5 DG H2' 3.500 2.500 3.500 3.018 3.018 3.018 . 0 0 "[ ]" 2
48 2 7 DA H1' 2 7 DA H2' 3.500 2.500 3.500 3.060 3.060 3.060 . 0 0 "[ ]" 2
49 2 8 DC H1' 2 8 DC H2' 3.500 2.500 3.500 3.040 3.040 3.040 . 0 0 "[ ]" 2
50 1 2 DG H1' 1 2 DG H2'' 3.500 2.500 3.500 2.250 2.250 2.250 0.250 1 0 "[ ]" 2
51 1 4 DC H1' 1 4 DC H2'' 3.500 2.500 3.500 2.352 2.352 2.352 0.148 1 0 "[ ]" 2
52 1 5 DA H1' 1 5 DA H2' 2.500 . 2.500 2.626 2.626 2.626 0.126 1 0 "[ ]" 2
53 1 8 DA H1' 1 8 DA H2'' 2.500 . 2.500 2.332 2.332 2.332 . 0 0 "[ ]" 2
54 1 9 DG H1' 1 9 DG H2'' 2.500 . 2.500 2.313 2.313 2.313 . 0 0 "[ ]" 2
55 2 1 DC H1' 2 1 DC H2'' 3.500 2.500 3.500 2.216 2.216 2.216 0.284 1 0 "[ ]" 2
56 2 3 DC H1' 2 3 DC H2'' 2.500 . 2.500 2.262 2.262 2.262 . 0 0 "[ ]" 2
57 2 4 DG H1' 2 4 DG H2'' 3.500 2.500 3.500 2.426 2.426 2.426 0.074 1 0 "[ ]" 2
58 2 7 DA H1' 2 7 DA H2'' 2.500 . 2.500 2.325 2.325 2.325 . 0 0 "[ ]" 2
59 1 2 DG H1' 1 2 DG H3' 5.000 3.500 5.000 3.440 3.440 3.440 0.060 1 0 "[ ]" 2
60 1 5 DA H1' 1 5 DA H3' 5.000 3.500 5.000 3.416 3.416 3.416 0.084 1 0 "[ ]" 2
61 1 7 DG H1' 1 7 DG H3' 5.000 3.500 5.000 3.812 3.812 3.812 . 0 0 "[ ]" 2
62 1 8 DA H1' 1 8 DA H3' 5.000 3.500 5.000 3.723 3.723 3.723 . 0 0 "[ ]" 2
63 1 9 DG H1' 1 9 DG H3' 5.000 3.500 5.000 3.713 3.713 3.713 . 0 0 "[ ]" 2
64 2 1 DC H1' 2 1 DC H3' 5.000 3.500 5.000 3.503 3.503 3.503 . 0 0 "[ ]" 2
65 2 7 DA H1' 2 7 DA H3' 5.000 3.500 5.000 3.749 3.749 3.749 . 0 0 "[ ]" 2
66 2 8 DC H1' 2 8 DC H3' 5.000 3.500 5.000 3.695 3.695 3.695 . 0 0 "[ ]" 2
67 2 9 DC H1' 2 9 DC H3' 5.000 3.500 5.000 3.734 3.734 3.734 . 0 0 "[ ]" 2
68 1 2 DG H1' 1 2 DG H4' 5.000 3.500 5.000 3.101 3.101 3.101 0.399 1 0 "[ ]" 2
69 1 5 DA H1' 1 5 DA H4' 5.000 3.500 5.000 3.339 3.339 3.339 0.161 1 0 "[ ]" 2
70 1 7 DG H1' 1 7 DG H4' 5.000 3.500 5.000 3.319 3.319 3.319 0.181 1 0 "[ ]" 2
71 1 8 DA H1' 1 8 DA H4' 5.000 3.500 5.000 3.038 3.038 3.038 0.462 1 0 "[ ]" 2
72 1 9 DG H1' 1 9 DG H4' 5.000 3.500 5.000 3.146 3.146 3.146 0.354 1 0 "[ ]" 2
73 2 1 DC H1' 2 1 DC H4' 5.000 3.500 5.000 3.276 3.276 3.276 0.224 1 0 "[ ]" 2
74 2 3 DC H1' 2 3 DC H4' 3.500 2.500 3.500 2.631 2.631 2.631 . 0 0 "[ ]" 2
75 2 7 DA H1' 2 7 DA H4' 5.000 3.500 5.000 3.118 3.118 3.118 0.382 1 0 "[ ]" 2
76 2 8 DC H1' 2 8 DC H4' 5.000 3.500 5.000 2.942 2.942 2.942 0.558 1 1 [+] 2
77 2 9 DC H1' 2 9 DC H4' 5.000 3.500 5.000 3.189 3.189 3.189 0.311 1 0 "[ ]" 2
78 1 4 DC H2' 1 4 DC H3' 3.500 2.500 3.500 2.334 2.334 2.334 0.166 1 0 "[ ]" 2
79 1 9 DG H2' 1 9 DG H3' 3.500 2.500 3.500 2.401 2.401 2.401 0.099 1 0 "[ ]" 2
80 2 3 DC H2' 2 3 DC H3' 3.500 2.500 3.500 2.379 2.379 2.379 0.121 1 0 "[ ]" 2
81 1 4 DC H2'' 1 4 DC H3' 3.500 2.500 3.500 2.967 2.967 2.967 . 0 0 "[ ]" 2
82 1 5 DA H2' 1 5 DA H3' 3.500 2.500 3.500 2.423 2.423 2.423 0.077 1 0 "[ ]" 2
83 1 5 DA H3' 1 5 DA H4' 3.500 2.500 3.500 2.889 2.889 2.889 . 0 0 "[ ]" 2
84 1 5 DA H2 1 6 DC H5 3.500 2.500 3.500 2.827 2.827 2.827 . 0 0 "[ ]" 2
85 1 5 DA H2 1 5 DA H3' 5.000 3.500 5.000 4.155 4.155 4.155 . 0 0 "[ ]" 2
86 1 4 DC H1' 1 5 DA H2 5.000 3.500 5.000 5.503 5.503 5.503 0.503 1 1 [+] 2
87 1 4 DC H5 1 4 DC H6 2.500 . 2.500 2.450 2.450 2.450 . 0 0 "[ ]" 2
88 1 6 DC H5 1 6 DC H6 2.500 . 2.500 2.377 2.377 2.377 . 0 0 "[ ]" 2
89 2 1 DC H5 2 1 DC H6 2.500 . 2.500 2.342 2.342 2.342 . 0 0 "[ ]" 2
90 2 3 DC H5 2 3 DC H6 2.500 . 2.500 2.430 2.430 2.430 . 0 0 "[ ]" 2
91 2 8 DC H5 2 8 DC H6 2.500 . 2.500 2.332 2.332 2.332 . 0 0 "[ ]" 2
92 2 9 DC H5 2 9 DC H6 2.500 . 2.500 2.371 2.371 2.371 . 0 0 "[ ]" 2
93 2 3 DC H2' 2 3 DC H2'' 2.500 . 2.500 1.748 1.748 1.748 0.052 1 0 "[ ]" 2
94 1 4 DC H2' 1 4 DC H2'' 2.500 . 2.500 1.752 1.752 1.752 0.048 1 0 "[ ]" 2
95 2 4 DG H2'' 3 1 BAP H10 3.500 2.500 3.500 2.338 2.338 2.338 0.162 1 0 "[ ]" 2
96 3 1 BAP H1 3 1 BAP H10 3.500 2.500 3.500 2.434 2.434 2.434 0.066 1 0 "[ ]" 2
97 3 1 BAP H1 3 1 BAP H2 2.500 . 2.500 2.343 2.343 2.343 . 0 0 "[ ]" 2
98 3 1 BAP H8 3 1 BAP H9 2.500 . 2.500 2.406 2.406 2.406 . 0 0 "[ ]" 2
99 3 1 BAP H3 3 1 BAP H4 3.500 2.500 3.500 2.470 2.470 2.470 0.030 1 0 "[ ]" 2
100 3 1 BAP H10 3 1 BAP H9 2.500 . 2.500 2.436 2.436 2.436 . 0 0 "[ ]" 2
101 3 1 BAP H4 3 1 BAP H5 2.500 . 2.500 2.405 2.405 2.405 . 0 0 "[ ]" 2
102 2 4 DG H2'' 3 1 BAP H1 5.000 3.500 5.000 3.691 3.691 3.691 . 0 0 "[ ]" 2
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