NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
603440 |
2n60   |
25746 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n60
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 84
_Distance_constraint_stats_list.Viol_total 65.389
_Distance_constraint_stats_list.Viol_max 0.829
_Distance_constraint_stats_list.Viol_rms 0.0432
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0055
_Distance_constraint_stats_list.Viol_average_violations_only 0.0778
_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 DT 0.373 0.088 7 0 "[ . 1]"
1 2 DT 3.820 0.829 9 3 "[ .* +-]"
1 3 DG 0.123 0.032 5 0 "[ . 1]"
1 4 DT 0.620 0.123 5 0 "[ . 1]"
1 5 DG 0.126 0.045 6 0 "[ . 1]"
1 7 DG 0.127 0.025 6 0 "[ . 1]"
1 8 DG 0.015 0.013 10 0 "[ . 1]"
1 9 DG 0.048 0.047 9 0 "[ . 1]"
1 11 DG 0.104 0.060 1 0 "[ . 1]"
1 12 DG 0.013 0.011 2 0 "[ . 1]"
1 13 DG 0.000 0.000 . 0 "[ . 1]"
1 15 DG 0.284 0.094 3 0 "[ . 1]"
1 16 DG 0.079 0.025 9 0 "[ . 1]"
1 17 DG 0.304 0.084 10 0 "[ . 1]"
1 18 DT 1.057 0.138 4 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 3 DG H2' 1 3 DG H8 2.400 . 3.000 2.128 1.874 2.334 . 0 0 "[ . 1]" 1
2 1 3 DG H2'' 1 3 DG H8 3.750 3.000 4.500 3.755 3.464 3.975 . 0 0 "[ . 1]" 1
3 1 3 DG H1' 1 3 DG H8 3.800 2.850 4.750 3.836 3.766 3.908 . 0 0 "[ . 1]" 1
4 1 3 DG H3' 1 3 DG H8 3.800 2.850 4.750 3.373 2.818 4.341 0.032 5 0 "[ . 1]" 1
5 1 3 DG H4' 1 3 DG H8 4.800 3.600 6.000 4.615 4.371 5.007 . 0 0 "[ . 1]" 1
6 1 7 DG H2' 1 7 DG H8 2.400 . 3.000 2.500 2.172 2.801 . 0 0 "[ . 1]" 1
7 1 7 DG H2'' 1 7 DG H8 3.000 2.250 3.750 3.756 3.723 3.775 0.025 6 0 "[ . 1]" 1
8 1 7 DG H1' 1 7 DG H8 3.800 2.850 4.750 3.902 3.890 3.911 . 0 0 "[ . 1]" 1
9 1 7 DG H3' 1 7 DG H8 3.800 2.850 4.750 4.367 4.158 4.535 . 0 0 "[ . 1]" 1
10 1 7 DG H2' 1 8 DG H8 3.800 2.850 4.750 3.662 3.378 3.909 . 0 0 "[ . 1]" 1
11 1 7 DG H2'' 1 8 DG H8 3.000 2.250 3.750 2.496 2.237 2.954 0.013 10 0 "[ . 1]" 1
12 1 7 DG H1' 1 8 DG H8 3.200 . 4.600 3.718 3.361 4.099 . 0 0 "[ . 1]" 1
13 1 7 DG H3' 1 8 DG H8 5.500 3.500 7.500 5.189 4.849 5.594 . 0 0 "[ . 1]" 1
14 1 8 DG H2' 1 8 DG H8 2.400 . 3.000 2.499 2.290 2.694 . 0 0 "[ . 1]" 1
15 1 8 DG H2'' 1 8 DG H8 3.750 3.000 4.500 3.927 3.642 4.122 . 0 0 "[ . 1]" 1
16 1 8 DG H1' 1 8 DG H8 3.800 2.850 4.750 3.913 3.908 3.921 . 0 0 "[ . 1]" 1
17 1 8 DG H3' 1 8 DG H8 3.800 2.850 4.750 4.343 4.278 4.419 . 0 0 "[ . 1]" 1
18 1 8 DG H4' 1 8 DG H8 4.800 3.600 6.000 4.913 4.776 5.083 . 0 0 "[ . 1]" 1
19 1 8 DG H2' 1 9 DG H8 3.800 2.850 4.750 3.421 3.157 4.169 . 0 0 "[ . 1]" 1
20 1 8 DG H2'' 1 9 DG H8 3.000 2.250 3.750 2.608 2.309 3.238 . 0 0 "[ . 1]" 1
21 1 8 DG H1' 1 9 DG H8 3.200 . 4.600 3.915 3.400 4.506 . 0 0 "[ . 1]" 1
22 1 8 DG H3' 1 9 DG H8 5.500 3.500 7.500 5.213 4.937 5.916 . 0 0 "[ . 1]" 1
23 1 8 DG H8 1 9 DG H8 3.800 2.850 4.750 4.568 4.195 4.752 0.002 4 0 "[ . 1]" 1
24 1 9 DG H2' 1 9 DG H8 2.400 . 3.000 2.707 2.518 3.047 0.047 9 0 "[ . 1]" 1
25 1 9 DG H2'' 1 9 DG H8 3.750 3.000 4.500 4.076 3.920 4.260 . 0 0 "[ . 1]" 1
26 1 9 DG H1' 1 9 DG H8 3.800 2.850 4.750 3.902 3.852 3.916 . 0 0 "[ . 1]" 1
27 1 9 DG H3' 1 9 DG H8 3.800 2.850 4.750 4.221 3.626 4.691 . 0 0 "[ . 1]" 1
28 1 9 DG H4' 1 9 DG H8 4.800 3.600 6.000 4.836 4.576 4.944 . 0 0 "[ . 1]" 1
29 1 5 DG H2' 1 5 DG H8 2.400 . 3.000 2.872 2.492 3.045 0.045 6 0 "[ . 1]" 1
30 1 5 DG H2'' 1 5 DG H8 3.750 3.000 4.500 4.162 3.964 4.278 . 0 0 "[ . 1]" 1
31 1 5 DG H1' 1 5 DG H8 3.800 2.850 4.750 3.883 3.850 3.912 . 0 0 "[ . 1]" 1
32 1 5 DG H3' 1 5 DG H8 3.800 2.850 4.750 4.598 4.283 4.750 . 0 0 "[ . 1]" 1
33 1 5 DG H4' 1 5 DG H8 4.800 3.600 6.000 4.710 4.370 4.898 . 0 0 "[ . 1]" 1
34 1 13 DG H2' 1 13 DG H8 2.400 . 3.000 2.472 2.115 2.963 . 0 0 "[ . 1]" 1
35 1 13 DG H2'' 1 13 DG H8 3.750 3.000 4.500 3.903 3.541 4.234 . 0 0 "[ . 1]" 1
36 1 13 DG H1' 1 13 DG H8 3.800 2.850 4.750 3.906 3.874 3.922 . 0 0 "[ . 1]" 1
37 1 13 DG H3' 1 13 DG H8 3.800 2.850 4.750 4.228 3.573 4.525 . 0 0 "[ . 1]" 1
38 1 13 DG H4' 1 13 DG H8 4.800 3.600 6.000 4.914 4.695 5.174 . 0 0 "[ . 1]" 1
39 1 11 DG H2' 1 11 DG H8 2.400 . 3.000 2.880 2.506 3.060 0.060 1 0 "[ . 1]" 1
40 1 11 DG H2'' 1 11 DG H8 3.750 3.000 4.500 4.250 3.944 4.454 . 0 0 "[ . 1]" 1
41 1 11 DG H1' 1 11 DG H8 3.800 2.850 4.750 3.888 3.856 3.916 . 0 0 "[ . 1]" 1
42 1 11 DG H3' 1 11 DG H8 3.800 2.850 4.750 4.547 4.374 4.687 . 0 0 "[ . 1]" 1
43 1 11 DG H4' 1 11 DG H8 4.800 3.600 6.000 4.522 4.182 4.748 . 0 0 "[ . 1]" 1
44 1 11 DG H2' 1 12 DG H8 3.800 2.850 4.750 3.286 2.931 3.823 . 0 0 "[ . 1]" 1
45 1 11 DG H2'' 1 12 DG H8 3.000 2.250 3.750 2.452 2.239 2.953 0.011 2 0 "[ . 1]" 1
46 1 11 DG H1' 1 12 DG H8 3.200 . 4.600 3.932 3.332 4.602 0.002 5 0 "[ . 1]" 1
47 1 11 DG H3' 1 12 DG H8 5.500 3.500 7.500 4.900 4.620 5.377 . 0 0 "[ . 1]" 1
48 1 12 DG H2' 1 12 DG H8 2.400 . 3.000 2.628 2.282 2.834 . 0 0 "[ . 1]" 1
49 1 12 DG H2'' 1 12 DG H8 3.750 3.000 4.500 4.056 3.823 4.228 . 0 0 "[ . 1]" 1
50 1 12 DG H1' 1 12 DG H8 3.800 2.850 4.750 3.912 3.897 3.920 . 0 0 "[ . 1]" 1
51 1 12 DG H3' 1 12 DG H8 3.800 2.850 4.750 4.386 4.219 4.584 . 0 0 "[ . 1]" 1
52 1 12 DG H4' 1 12 DG H8 4.800 3.600 6.000 4.856 4.744 4.944 . 0 0 "[ . 1]" 1
53 1 12 DG H2' 1 13 DG H8 3.800 2.850 4.750 3.589 3.182 4.063 . 0 0 "[ . 1]" 1
54 1 12 DG H2'' 1 13 DG H8 3.000 2.250 3.750 2.682 2.308 3.260 . 0 0 "[ . 1]" 1
55 1 12 DG H1' 1 13 DG H8 3.200 . 4.600 3.996 3.665 4.506 . 0 0 "[ . 1]" 1
56 1 12 DG H3' 1 13 DG H8 5.500 3.500 7.500 5.305 4.988 5.778 . 0 0 "[ . 1]" 1
57 1 15 DG H2' 1 15 DG H8 2.400 . 3.000 2.960 2.840 3.094 0.094 3 0 "[ . 1]" 1
58 1 15 DG H2'' 1 15 DG H8 3.750 3.000 4.500 4.389 4.216 4.509 0.009 8 0 "[ . 1]" 1
59 1 15 DG H1' 1 15 DG H8 3.800 2.850 4.750 3.873 3.843 3.889 . 0 0 "[ . 1]" 1
60 1 15 DG H3' 1 15 DG H8 3.800 2.850 4.750 4.525 4.273 4.760 0.010 5 0 "[ . 1]" 1
61 1 15 DG H4' 1 15 DG H8 4.800 3.600 6.000 4.598 4.403 4.730 . 0 0 "[ . 1]" 1
62 1 15 DG H2' 1 16 DG H8 3.800 2.850 4.750 3.084 2.831 3.581 0.019 10 0 "[ . 1]" 1
63 1 15 DG H2'' 1 16 DG H8 3.000 2.250 3.750 2.444 2.225 2.789 0.025 9 0 "[ . 1]" 1
64 1 15 DG H1' 1 16 DG H8 3.200 . 4.600 4.372 4.089 4.616 0.016 5 0 "[ . 1]" 1
65 1 15 DG H3' 1 16 DG H8 5.500 3.500 7.500 4.487 3.845 4.980 . 0 0 "[ . 1]" 1
66 1 15 DG H4' 1 16 DG H8 6.000 4.500 7.500 6.229 5.914 6.528 . 0 0 "[ . 1]" 1
67 1 16 DG H2' 1 16 DG H8 2.400 . 3.000 2.242 2.012 2.441 . 0 0 "[ . 1]" 1
68 1 16 DG H2'' 1 16 DG H8 3.750 3.000 4.500 3.678 3.102 3.847 . 0 0 "[ . 1]" 1
69 1 16 DG H1' 1 16 DG H8 3.800 2.850 4.750 3.885 3.752 3.920 . 0 0 "[ . 1]" 1
70 1 16 DG H3' 1 16 DG H8 3.800 2.850 4.750 4.155 3.739 4.407 . 0 0 "[ . 1]" 1
71 1 16 DG H4' 1 16 DG H8 4.800 3.600 6.000 4.952 4.561 5.408 . 0 0 "[ . 1]" 1
72 1 16 DG H2' 1 17 DG H8 3.800 2.850 4.750 3.470 3.219 3.998 . 0 0 "[ . 1]" 1
73 1 16 DG H2'' 1 17 DG H8 3.000 2.250 3.750 2.497 2.377 2.686 . 0 0 "[ . 1]" 1
74 1 16 DG H1' 1 17 DG H8 3.200 . 4.600 3.373 1.984 4.290 . 0 0 "[ . 1]" 1
75 1 16 DG H3' 1 17 DG H8 5.500 3.500 7.500 5.072 4.335 5.280 . 0 0 "[ . 1]" 1
76 1 17 DG H2' 1 17 DG H8 2.400 . 3.000 2.412 2.131 2.681 . 0 0 "[ . 1]" 1
77 1 17 DG H2'' 1 17 DG H8 3.750 3.000 4.500 4.018 3.581 4.290 . 0 0 "[ . 1]" 1
78 1 17 DG H1' 1 17 DG H8 3.800 2.850 4.750 3.917 3.892 3.954 . 0 0 "[ . 1]" 1
79 1 17 DG H3' 1 17 DG H8 3.800 2.850 4.750 4.308 4.045 4.415 . 0 0 "[ . 1]" 1
80 1 17 DG H4' 1 17 DG H8 4.800 3.600 6.000 4.990 4.874 5.148 . 0 0 "[ . 1]" 1
81 1 1 DT H2' 1 1 DT H6 2.400 . 3.000 2.272 1.712 2.882 0.088 7 0 "[ . 1]" 1
82 1 1 DT H2'' 1 1 DT H6 3.000 2.250 3.750 3.425 2.959 3.797 0.047 2 0 "[ . 1]" 1
83 1 2 DT H2' 1 2 DT H6 2.400 . 3.000 2.646 2.062 3.130 0.130 10 0 "[ . 1]" 1
84 1 2 DT H2'' 1 2 DT H6 4.000 3.000 5.000 3.914 3.459 4.225 . 0 0 "[ . 1]" 1
85 1 18 DT H2' 1 18 DT H6 2.400 . 3.000 2.587 1.772 3.121 0.121 2 0 "[ . 1]" 1
86 1 17 DG H2' 1 18 DT H6 3.000 2.250 3.750 3.005 2.614 3.689 . 0 0 "[ . 1]" 1
87 1 17 DG H2'' 1 18 DT H6 3.000 2.250 3.750 2.494 2.166 3.535 0.084 10 0 "[ . 1]" 1
88 1 3 DG H2' 1 5 DG H8 4.000 3.000 5.000 4.007 3.477 4.957 . 0 0 "[ . 1]" 1
89 1 3 DG H2'' 1 5 DG H8 4.000 3.000 5.000 3.543 3.206 4.066 . 0 0 "[ . 1]" 1
90 1 4 DT H2' 1 4 DT H6 2.400 . 3.000 1.978 1.679 2.159 0.121 9 0 "[ . 1]" 1
91 1 4 DT H2'' 1 4 DT H6 3.000 2.250 3.750 3.517 3.109 3.685 . 0 0 "[ . 1]" 1
92 1 18 DT H3' 1 18 DT H6 3.000 2.250 3.750 2.867 2.216 3.888 0.138 4 0 "[ . 1]" 1
93 1 18 DT H1' 1 18 DT H6 3.000 2.250 3.750 3.705 3.686 3.722 . 0 0 "[ . 1]" 1
94 1 1 DT H2' 1 1 DT Q5' 3.000 2.250 3.750 2.878 2.451 3.309 . 0 0 "[ . 1]" 1
95 1 1 DT H2'' 1 1 DT Q5' 5.000 3.000 7.000 4.117 3.751 4.410 . 0 0 "[ . 1]" 1
96 1 1 DT H4' 1 1 DT Q5' 2.400 . 3.000 2.319 2.153 2.447 . 0 0 "[ . 1]" 1
97 1 2 DT H3' 1 2 DT H5' 3.000 2.250 3.750 3.201 2.539 3.688 . 0 0 "[ . 1]" 1
98 1 2 DT H3' 1 2 DT H5'' 3.000 2.250 3.750 2.749 2.411 3.610 . 0 0 "[ . 1]" 1
99 1 2 DT H4' 1 2 DT H5' 2.400 . 3.000 2.541 2.396 3.011 0.011 3 0 "[ . 1]" 1
100 1 1 DT H3' 1 1 DT Q5' 3.000 2.250 3.750 2.533 2.248 2.785 0.002 4 0 "[ . 1]" 1
101 1 3 DG H4' 1 3 DG Q5' 3.000 2.250 3.750 2.379 2.344 2.404 . 0 0 "[ . 1]" 1
102 1 3 DG H3' 1 3 DG Q5' 3.000 2.250 3.750 2.288 2.245 2.354 0.005 1 0 "[ . 1]" 1
103 1 1 DT Q5' 1 1 DT H6 3.000 2.250 3.750 3.013 2.184 3.396 0.066 7 0 "[ . 1]" 1
104 1 1 DT H4' 1 1 DT H6 4.800 3.600 6.000 4.583 4.397 4.812 . 0 0 "[ . 1]" 1
105 1 1 DT H3' 1 1 DT H6 4.000 3.000 5.000 4.173 3.699 4.491 . 0 0 "[ . 1]" 1
106 1 1 DT H1' 1 1 DT H6 3.000 2.250 3.750 3.703 3.641 3.743 . 0 0 "[ . 1]" 1
107 1 2 DT Q5' 1 2 DT H6 4.000 3.000 5.000 2.824 2.171 4.269 0.829 9 3 "[ .* +-]" 1
108 1 1 DT H3' 1 2 DT H6 5.500 3.500 7.500 3.947 3.442 4.551 0.058 6 0 "[ . 1]" 1
109 1 1 DT Q5' 1 7 DG H8 5.500 3.500 7.500 6.082 5.324 6.726 . 0 0 "[ . 1]" 1
110 1 1 DT H4' 1 2 DT H5'' 4.000 3.000 5.000 4.459 3.671 5.033 0.033 2 0 "[ . 1]" 1
111 1 2 DT H4' 1 2 DT H6 4.000 3.000 5.000 4.182 3.853 4.682 . 0 0 "[ . 1]" 1
112 1 2 DT H3' 1 2 DT H6 4.000 3.000 5.000 4.141 3.740 4.426 . 0 0 "[ . 1]" 1
113 1 2 DT H1' 1 2 DT H6 3.000 2.250 3.750 3.669 3.583 3.750 . 2 0 "[ . 1]" 1
114 1 17 DG H1' 1 18 DT H6 4.800 3.600 6.000 4.347 3.802 6.022 0.022 8 0 "[ . 1]" 1
115 1 17 DG H3' 1 18 DT H6 4.000 3.000 5.000 4.032 3.002 4.338 . 0 0 "[ . 1]" 1
116 1 18 DT H4' 1 18 DT H6 4.000 3.000 5.000 4.258 4.043 4.671 . 0 0 "[ . 1]" 1
117 1 4 DT H3' 1 4 DT H6 3.000 2.250 3.750 3.511 2.356 3.873 0.123 5 0 "[ . 1]" 1
118 1 4 DT H1' 1 4 DT H6 3.000 2.250 3.750 3.690 3.552 3.730 . 0 0 "[ . 1]" 1
119 1 2 DT H4' 1 3 DG H8 4.800 3.600 6.000 4.228 3.577 5.023 0.023 9 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 7
_Distance_constraint_stats_list.Viol_count 4
_Distance_constraint_stats_list.Viol_total 1.008
_Distance_constraint_stats_list.Viol_max 0.036
_Distance_constraint_stats_list.Viol_rms 0.0061
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0014
_Distance_constraint_stats_list.Viol_average_violations_only 0.0252
_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 DT 0.101 0.036 10 0 "[ . 1]"
1 2 DT 0.000 0.000 . 0 "[ . 1]"
1 3 DG 0.101 0.036 10 0 "[ . 1]"
1 7 DG 0.000 0.000 . 0 "[ . 1]"
1 8 DG 0.000 0.000 . 0 "[ . 1]"
1 9 DG 0.000 0.000 . 0 "[ . 1]"
1 11 DG 0.000 0.000 . 0 "[ . 1]"
1 12 DG 0.000 0.000 . 0 "[ . 1]"
1 15 DG 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 DT H6 1 7 DG H1 4.200 3.000 5.400 3.773 3.633 3.995 . 0 0 "[ . 1]" 2
2 1 2 DT H6 1 15 DG H1 4.200 3.000 5.400 4.175 3.182 4.853 . 0 0 "[ . 1]" 2
3 1 7 DG H1 1 8 DG H1 4.200 3.000 5.400 4.030 3.706 4.341 . 0 0 "[ . 1]" 2
4 1 8 DG H1 1 9 DG H1 4.200 3.000 5.400 3.543 3.305 3.790 . 0 0 "[ . 1]" 2
5 1 11 DG H1 1 12 DG H1 4.200 3.000 5.400 4.367 3.881 4.779 . 0 0 "[ . 1]" 2
6 1 1 DT H2' 1 3 DG H1 4.200 3.000 5.400 3.888 2.964 4.349 0.036 10 0 "[ . 1]" 2
7 1 1 DT H2'' 1 3 DG H1 4.200 3.000 5.400 4.177 2.973 5.421 0.027 10 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 11
_Distance_constraint_stats_list.Viol_count 13
_Distance_constraint_stats_list.Viol_total 55.382
_Distance_constraint_stats_list.Viol_max 1.008
_Distance_constraint_stats_list.Viol_rms 0.1649
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0503
_Distance_constraint_stats_list.Viol_average_violations_only 0.4260
_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 DT 0.000 0.000 . 0 "[ . 1]"
1 3 DG 0.000 0.000 . 0 "[ . 1]"
1 4 DT 0.000 0.000 . 0 "[ . 1]"
1 5 DG 3.039 1.008 7 2 "[ .-+ 1]"
1 6 DT 4.960 1.008 7 3 "[ -.*+ 1]"
1 7 DG 1.921 0.731 7 2 "[ -. + 1]"
1 9 DG 0.000 0.000 . 0 "[ . 1]"
1 10 DT 0.000 0.000 . 0 "[ . 1]"
1 13 DG 0.160 0.160 4 0 "[ . 1]"
1 14 DT 0.578 0.226 2 0 "[ . 1]"
1 15 DG 0.418 0.226 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 DT H4' 1 4 DT C7 7.500 5.000 82.500 15.477 10.818 19.336 . 0 0 "[ . 1]" 3
2 1 1 DT H1' 1 4 DT C7 7.500 5.000 82.500 15.412 10.891 20.372 . 0 0 "[ . 1]" 3
3 1 6 DT H1' 1 7 DG H3' 7.500 5.000 79.500 5.656 4.269 7.667 0.731 7 2 "[ -. + 1]" 3
4 1 14 DT H1' 1 15 DG H3' 7.500 5.000 79.500 5.938 4.774 7.828 0.226 2 0 "[ . 1]" 3
5 1 5 DG H1' 1 6 DT H4' 7.500 5.000 79.500 4.877 3.992 5.745 1.008 7 2 "[ .-+ 1]" 3
6 1 9 DG H1' 1 10 DT H4' 7.500 5.000 79.500 6.337 5.815 7.057 . 0 0 "[ . 1]" 3
7 1 13 DG H1' 1 14 DT H4' 7.500 5.000 79.500 5.926 4.840 7.337 0.160 4 0 "[ . 1]" 3
8 1 5 DG H5' 1 6 DT H6 7.500 5.000 79.500 9.778 6.240 13.072 . 0 0 "[ . 1]" 3
9 1 5 DG H5'' 1 6 DT H6 7.500 5.000 79.500 9.269 4.875 12.840 0.125 10 0 "[ . 1]" 3
10 1 3 DG H2'' 1 4 DT H1' 7.500 5.000 79.500 7.110 5.029 8.612 . 0 0 "[ . 1]" 3
11 1 4 DT H1' 1 5 DG H3' 7.500 5.000 79.500 7.874 6.831 8.403 . 0 0 "[ . 1]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 40
_Distance_constraint_stats_list.Viol_count 42
_Distance_constraint_stats_list.Viol_total 8.810
_Distance_constraint_stats_list.Viol_max 0.075
_Distance_constraint_stats_list.Viol_rms 0.0084
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0022
_Distance_constraint_stats_list.Viol_average_violations_only 0.0210
_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 3 DG 0.458 0.075 10 0 "[ . 1]"
1 5 DG 0.148 0.046 10 0 "[ . 1]"
1 7 DG 0.338 0.075 10 0 "[ . 1]"
1 8 DG 0.155 0.046 10 0 "[ . 1]"
1 9 DG 0.038 0.017 4 0 "[ . 1]"
1 11 DG 0.098 0.036 9 0 "[ . 1]"
1 12 DG 0.106 0.032 4 0 "[ . 1]"
1 13 DG 0.071 0.028 3 0 "[ . 1]"
1 15 DG 0.217 0.055 9 0 "[ . 1]"
1 16 DG 0.099 0.032 4 0 "[ . 1]"
1 17 DG 0.033 0.028 3 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 3 DG H21 1 7 DG N7 2.000 . 2.200 1.949 1.769 2.159 0.031 8 0 "[ . 1]" 4
2 1 3 DG N2 1 7 DG N7 2.900 2.600 3.200 2.905 2.761 3.071 . 0 0 "[ . 1]" 4
3 1 3 DG H1 1 7 DG O6 2.000 . 2.200 2.209 2.066 2.275 0.075 10 0 "[ . 1]" 4
4 1 3 DG N1 1 7 DG O6 2.900 2.600 3.200 3.138 3.013 3.221 0.021 8 0 "[ . 1]" 4
5 1 7 DG H21 1 11 DG N7 2.000 . 2.200 2.097 1.895 2.176 . 0 0 "[ . 1]" 4
6 1 7 DG N2 1 11 DG N7 2.900 2.600 3.200 3.084 2.839 3.171 . 0 0 "[ . 1]" 4
7 1 7 DG H1 1 11 DG O6 2.000 . 2.200 2.064 1.820 2.202 0.002 5 0 "[ . 1]" 4
8 1 7 DG N1 1 11 DG O6 2.900 2.600 3.200 2.997 2.825 3.166 . 0 0 "[ . 1]" 4
9 1 11 DG H21 1 15 DG N7 2.000 . 2.200 1.871 1.774 1.992 0.026 2 0 "[ . 1]" 4
10 1 11 DG N2 1 15 DG N7 2.900 2.600 3.200 2.772 2.633 2.853 . 0 0 "[ . 1]" 4
11 1 11 DG H1 1 15 DG O6 2.000 . 2.200 2.053 1.798 2.236 0.036 9 0 "[ . 1]" 4
12 1 11 DG N1 1 15 DG O6 2.900 2.600 3.200 2.853 2.611 2.962 . 0 0 "[ . 1]" 4
13 1 3 DG N7 1 15 DG H21 2.000 . 2.200 1.963 1.779 2.255 0.055 9 0 "[ . 1]" 4
14 1 3 DG N7 1 15 DG N2 2.900 2.600 3.200 2.826 2.670 3.079 . 0 0 "[ . 1]" 4
15 1 3 DG O6 1 15 DG H1 2.000 . 2.200 1.842 1.777 1.954 0.023 9 0 "[ . 1]" 4
16 1 3 DG O6 1 15 DG N1 2.900 2.600 3.200 2.753 2.604 2.869 . 0 0 "[ . 1]" 4
17 1 5 DG H21 1 8 DG N7 2.000 . 2.200 1.978 1.788 2.202 0.012 8 0 "[ . 1]" 4
18 1 5 DG N2 1 8 DG N7 2.900 2.600 3.200 2.928 2.742 3.198 . 0 0 "[ . 1]" 4
19 1 5 DG H1 1 8 DG O6 2.000 . 2.200 2.115 1.878 2.246 0.046 10 0 "[ . 1]" 4
20 1 5 DG N1 1 8 DG O6 2.900 2.600 3.200 3.077 2.879 3.195 . 0 0 "[ . 1]" 4
21 1 8 DG H21 1 12 DG N7 2.000 . 2.200 2.033 1.876 2.184 . 0 0 "[ . 1]" 4
22 1 8 DG N2 1 12 DG N7 2.900 2.600 3.200 3.024 2.878 3.161 . 0 0 "[ . 1]" 4
23 1 8 DG H1 1 12 DG O6 2.000 . 2.200 2.118 1.868 2.226 0.026 10 0 "[ . 1]" 4
24 1 8 DG N1 1 12 DG O6 2.900 2.600 3.200 3.062 2.830 3.178 . 0 0 "[ . 1]" 4
25 1 12 DG H21 1 16 DG N7 2.000 . 2.200 1.989 1.787 2.199 0.013 5 0 "[ . 1]" 4
26 1 12 DG N2 1 16 DG N7 2.900 2.600 3.200 2.976 2.795 3.207 0.007 10 0 "[ . 1]" 4
27 1 12 DG H1 1 16 DG O6 2.000 . 2.200 2.111 1.956 2.232 0.032 4 0 "[ . 1]" 4
28 1 12 DG N1 1 16 DG O6 2.900 2.600 3.200 3.044 2.956 3.132 . 0 0 "[ . 1]" 4
29 1 5 DG N7 1 16 DG H21 2.000 . 2.200 1.953 1.783 2.218 0.018 4 0 "[ . 1]" 4
30 1 5 DG N7 1 16 DG N2 2.900 2.600 3.200 2.931 2.790 3.133 . 0 0 "[ . 1]" 4
31 1 5 DG O6 1 16 DG H1 2.000 . 2.200 1.977 1.807 2.184 . 0 0 "[ . 1]" 4
32 1 5 DG O6 1 16 DG N1 2.900 2.600 3.200 2.896 2.606 3.083 . 0 0 "[ . 1]" 4
33 1 9 DG H21 1 13 DG N7 2.000 . 2.200 2.005 1.850 2.214 0.014 9 0 "[ . 1]" 4
34 1 9 DG N2 1 13 DG N7 2.900 2.600 3.200 2.942 2.786 3.075 . 0 0 "[ . 1]" 4
35 1 9 DG H1 1 13 DG O6 2.000 . 2.200 1.927 1.800 2.217 0.017 4 0 "[ . 1]" 4
36 1 9 DG N1 1 13 DG O6 2.900 2.600 3.200 2.924 2.794 3.207 0.007 4 0 "[ . 1]" 4
37 1 13 DG H21 1 17 DG N7 2.000 . 2.200 1.879 1.797 2.106 0.003 7 0 "[ . 1]" 4
38 1 13 DG N2 1 17 DG N7 2.900 2.600 3.200 2.836 2.731 3.083 . 0 0 "[ . 1]" 4
39 1 13 DG H1 1 17 DG O6 2.000 . 2.200 2.077 1.949 2.228 0.028 3 0 "[ . 1]" 4
40 1 13 DG N1 1 17 DG O6 2.900 2.600 3.200 3.000 2.916 3.150 . 0 0 "[ . 1]" 4
stop_
save_
Contact the webmaster for help, if required. Sunday, May 19, 2024 11:55:05 AM GMT (wattos1)