NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
393009 |
1qe7   |
4542 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1qe7
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 23
_Distance_constraint_stats_list.Viol_count 99
_Distance_constraint_stats_list.Viol_total 66.017
_Distance_constraint_stats_list.Viol_max 0.132
_Distance_constraint_stats_list.Viol_rms 0.0418
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0287
_Distance_constraint_stats_list.Viol_average_violations_only 0.0667
_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 5 DA 0.245 0.026 1 0 "[ . 1]"
1 6 DG 0.896 0.112 5 0 "[ . 1]"
1 7 DG 1.663 0.120 5 0 "[ . 1]"
1 8 DA 0.416 0.048 8 0 "[ . 1]"
1 9 DT 0.608 0.049 6 0 "[ . 1]"
1 11 DC 0.000 0.000 . 0 "[ . 1]"
1 12 DT 2.242 0.132 1 0 "[ . 1]"
1 13 DT 0.532 0.057 8 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 7 DG H1' 1 7 DG H8 . 4.000 5.000 3.931 3.898 3.962 0.102 1 0 "[ . 1]" 1
2 1 8 DA H1' 1 8 DA H8 . 3.500 4.500 3.903 3.878 3.907 . 0 0 "[ . 1]" 1
3 1 9 DT H1' 1 9 DT H6 . 3.300 4.300 3.776 3.774 3.779 . 0 0 "[ . 1]" 1
4 1 11 DC H1' 1 11 DC H6 . . 5.000 3.723 3.720 3.725 . 0 0 "[ . 1]" 1
5 1 12 DT H1' 1 12 DT H6 . 3.200 4.200 3.724 3.717 3.742 . 0 0 "[ . 1]" 1
6 1 13 DT H1' 1 13 DT H6 . 3.500 4.500 3.604 3.593 3.609 . 0 0 "[ . 1]" 1
7 1 13 DT H2'' 1 13 DT H6 . 2.600 3.600 3.653 3.645 3.657 0.057 8 0 "[ . 1]" 1
8 1 12 DT H2'' 1 12 DT H6 . 3.000 4.000 3.401 3.380 3.453 . 0 0 "[ . 1]" 1
9 1 9 DT H2'' 1 9 DT H6 . 3.000 4.000 3.590 3.580 3.595 . 0 0 "[ . 1]" 1
10 1 8 DA H2'' 1 8 DA H8 . 3.000 4.000 3.743 3.731 3.803 . 0 0 "[ . 1]" 1
11 1 7 DG H2'' 1 7 DG H8 . 3.100 4.110 4.025 3.981 4.121 0.011 1 0 "[ . 1]" 1
12 1 6 DG H2'' 1 6 DG H8 . 3.100 4.100 3.862 3.829 3.951 . 0 0 "[ . 1]" 1
13 1 5 DA H2'' 1 5 DA H8 . 4.000 5.000 4.985 4.983 4.986 . 0 0 "[ . 1]" 1
14 1 5 DA H2' 1 5 DA H8 . 4.300 5.300 4.276 4.274 4.279 0.026 1 0 "[ . 1]" 1
15 1 6 DG H2' 1 6 DG H8 . 2.700 3.700 2.610 2.588 2.664 0.112 5 0 "[ . 1]" 1
16 1 7 DG H2' 1 7 DG H8 . 2.750 3.700 2.662 2.630 2.784 0.120 5 0 "[ . 1]" 1
17 1 8 DA H2' 1 8 DA H8 . 2.300 3.300 2.358 2.349 2.400 . 0 0 "[ . 1]" 1
18 1 9 DT H2' 1 9 DT H6 . 2.350 3.350 2.305 2.301 2.309 0.049 6 0 "[ . 1]" 1
19 1 12 DT H2' 1 12 DT H6 . 2.200 3.200 2.073 2.068 2.085 0.132 1 0 "[ . 1]" 1
20 1 13 DT H2' 1 13 DT H6 . 2.100 3.100 2.409 2.386 2.422 . 0 0 "[ . 1]" 1
21 1 8 DA H3' 1 8 DA H8 . 3.200 4.200 4.227 4.054 4.248 0.048 8 0 "[ . 1]" 1
22 1 9 DT H3' 1 9 DT H6 . 3.300 4.300 4.316 4.312 4.321 0.021 7 0 "[ . 1]" 1
23 1 12 DT H3' 1 12 DT H6 . 3.100 4.100 4.197 4.188 4.201 0.101 8 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 52
_Distance_constraint_stats_list.Viol_count 184
_Distance_constraint_stats_list.Viol_total 125.582
_Distance_constraint_stats_list.Viol_max 0.208
_Distance_constraint_stats_list.Viol_rms 0.0479
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0242
_Distance_constraint_stats_list.Viol_average_violations_only 0.0683
_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 DA 0.354 0.036 2 0 "[ . 1]"
1 6 DG 0.053 0.034 3 0 "[ . 1]"
1 7 DG 0.807 0.109 1 0 "[ . 1]"
1 8 DA 1.647 0.122 6 0 "[ . 1]"
1 9 DT 3.505 0.126 6 0 "[ . 1]"
1 10 DC 2.512 0.126 6 0 "[ . 1]"
1 11 DC 3.758 0.159 7 0 "[ . 1]"
1 12 DT 5.800 0.208 6 0 "[ . 1]"
1 13 DT 4.013 0.208 6 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 12 DT H1' 1 12 DT H2'' . 2.100 3.100 2.179 2.173 2.183 . 0 0 "[ . 1]" 2
2 1 12 DT H1' 1 12 DT H2' . 2.200 3.200 2.939 2.935 2.942 . 0 0 "[ . 1]" 2
3 1 12 DT H1' 1 12 DT H3' . 3.100 4.100 3.598 3.595 3.600 . 0 0 "[ . 1]" 2
4 1 13 DT H1' 1 13 DT H2'' . . 3.050 2.235 2.232 2.240 . 0 0 "[ . 1]" 2
5 1 13 DT H1' 1 13 DT H2' . . 3.000 2.708 2.704 2.716 . 0 0 "[ . 1]" 2
6 1 13 DT H1' 1 13 DT H3' . 3.000 4.000 3.979 3.976 3.984 . 0 0 "[ . 1]" 2
7 1 13 DT H1' 1 13 DT H4' . 3.000 4.000 3.513 3.500 3.538 . 0 0 "[ . 1]" 2
8 1 11 DC H1' 1 11 DC H2'' . 2.100 3.000 2.464 2.457 2.484 . 0 0 "[ . 1]" 2
9 1 11 DC H1' 1 11 DC H2' . . 3.000 3.062 3.061 3.064 0.064 6 0 "[ . 1]" 2
10 1 11 DC H1' 1 11 DC H3' . 3.000 4.000 3.712 3.708 3.717 . 0 0 "[ . 1]" 2
11 1 11 DC H1' 1 11 DC H4' . 2.500 3.500 2.916 2.878 2.934 . 0 0 "[ . 1]" 2
12 1 10 DC H1' 1 10 DC H3' . . 5.000 3.776 3.772 3.779 . 0 0 "[ . 1]" 2
13 1 8 DA H1' 1 8 DA H2'' . 2.100 3.100 2.439 2.370 2.448 . 0 0 "[ . 1]" 2
14 1 8 DA H1' 1 8 DA H2' . 2.400 3.400 3.075 3.044 3.081 . 0 0 "[ . 1]" 2
15 1 8 DA H1' 1 8 DA H3' . 3.400 4.400 3.788 3.779 3.851 . 0 0 "[ . 1]" 2
16 1 8 DA H1' 1 8 DA H4' . 2.700 3.700 2.743 2.578 2.776 0.122 6 0 "[ . 1]" 2
17 1 7 DG H1' 1 7 DG H2'' . 2.100 3.100 2.405 2.370 2.423 . 0 0 "[ . 1]" 2
18 1 7 DG H1' 1 7 DG H2' . 2.700 3.700 3.056 3.044 3.064 . 0 0 "[ . 1]" 2
19 1 7 DG H1' 1 7 DG H3' . 3.500 4.500 3.800 3.786 3.856 . 0 0 "[ . 1]" 2
20 1 7 DG H1' 1 7 DG H4' . 3.250 4.200 3.255 3.219 3.539 0.031 8 0 "[ . 1]" 2
21 1 6 DG H1' 1 6 DG H3' . 3.400 4.400 3.716 3.707 3.734 . 0 0 "[ . 1]" 2
22 1 6 DG H1' 1 6 DG H4' . 2.550 3.500 2.836 2.802 2.852 . 0 0 "[ . 1]" 2
23 1 5 DA H1' 1 5 DA H2'' . 2.100 3.100 2.323 2.319 2.325 . 0 0 "[ . 1]" 2
24 1 5 DA H1' 1 5 DA H2' . 2.400 3.400 3.027 3.027 3.028 . 0 0 "[ . 1]" 2
25 1 5 DA H1' 1 5 DA H3' . 3.100 4.100 3.843 3.841 3.844 . 0 0 "[ . 1]" 2
26 1 5 DA H1' 1 5 DA H4' . 2.700 3.700 2.665 2.664 2.666 0.036 2 0 "[ . 1]" 2
27 1 5 DA H2'' 1 6 DG H8 . 3.900 4.900 4.157 4.056 4.186 . 0 0 "[ . 1]" 2
28 1 5 DA H3' 1 6 DG H8 . 3.900 4.900 3.956 3.951 3.958 . 0 0 "[ . 1]" 2
29 1 6 DG H1' 1 7 DG H8 . 3.200 4.200 3.648 3.446 4.200 0.000 1 0 "[ . 1]" 2
30 1 6 DG H2' 1 7 DG H8 . 2.800 3.800 3.805 3.800 3.834 0.034 3 0 "[ . 1]" 2
31 1 7 DG H1' 1 8 DA H8 . 3.100 4.100 3.922 3.786 4.209 0.109 1 0 "[ . 1]" 2
32 1 7 DG H2'' 1 8 DA H8 . 2.500 3.500 2.704 2.695 2.741 . 0 0 "[ . 1]" 2
33 1 7 DG H2' 1 8 DA H8 . 2.600 3.600 3.630 3.614 3.640 0.040 7 0 "[ . 1]" 2
34 1 8 DA H8 1 9 DT H6 . 4.000 5.000 4.346 4.307 4.395 . 0 0 "[ . 1]" 2
35 1 8 DA H1' 1 9 DT H6 . 3.200 4.200 4.106 4.070 4.209 0.009 6 0 "[ . 1]" 2
36 1 8 DA H2'' 1 9 DT H6 . 2.600 3.600 2.555 2.552 2.564 0.048 9 0 "[ . 1]" 2
37 1 8 DA H2' 1 9 DT H6 . 2.800 3.800 3.366 3.177 3.402 . 0 0 "[ . 1]" 2
38 1 8 DA H3' 1 9 DT H6 . 4.000 5.000 5.055 5.017 5.067 0.067 7 0 "[ . 1]" 2
39 1 9 DT H6 1 10 DC H6 . 4.000 5.000 5.056 5.051 5.060 0.060 2 0 "[ . 1]" 2
40 1 9 DT H1' 1 10 DC H5 . 3.750 4.800 3.682 3.682 3.684 0.068 5 0 "[ . 1]" 2
41 1 9 DT H3' 1 10 DC H5 . 4.000 5.000 4.996 4.937 5.006 0.006 1 0 "[ . 1]" 2
42 1 9 DT H4' 1 10 DC H5 . 4.500 5.500 5.623 5.621 5.626 0.126 6 0 "[ . 1]" 2
43 1 11 DC H2'' 1 11 DC H5 . 3.500 4.500 4.627 4.624 4.631 0.131 9 0 "[ . 1]" 2
44 1 11 DC H2' 1 11 DC H5 . 3.900 4.900 3.903 3.882 3.923 0.018 7 0 "[ . 1]" 2
45 1 10 DC H1' 1 11 DC H5 . 3.900 4.900 4.902 4.900 4.904 0.004 6 0 "[ . 1]" 2
46 1 11 DC H1' 1 12 DT H6 . 3.400 4.400 3.713 3.588 3.766 . 0 0 "[ . 1]" 2
47 1 11 DC H2'' 1 12 DT H6 . 2.400 3.400 2.375 2.350 2.385 0.050 6 0 "[ . 1]" 2
48 1 11 DC H2' 1 12 DT H6 . 2.900 3.900 4.054 4.047 4.059 0.159 7 0 "[ . 1]" 2
49 1 12 DT H1' 1 13 DT H6 . 3.900 4.900 5.061 5.047 5.100 0.200 10 0 "[ . 1]" 2
50 1 12 DT H3' 1 13 DT H6 . 4.200 5.200 5.236 5.201 5.247 0.047 9 0 "[ . 1]" 2
51 1 12 DT H2' 1 13 DT H6 . 4.000 5.000 4.708 4.676 4.724 . 0 0 "[ . 1]" 2
52 1 12 DT H2'' 1 13 DT H6 . 3.600 4.600 3.396 3.392 3.398 0.208 6 0 "[ . 1]" 2
stop_
save_
Contact the webmaster for help, if required. Saturday, June 1, 2024 3:28:44 AM GMT (wattos1)