NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
543774 |
2yka   |
17693 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2yka
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 62
_Distance_constraint_stats_list.Viol_count 125
_Distance_constraint_stats_list.Viol_total 128.295
_Distance_constraint_stats_list.Viol_max 0.140
_Distance_constraint_stats_list.Viol_rms 0.0197
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0052
_Distance_constraint_stats_list.Viol_average_violations_only 0.0513
_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 43 LEU 1.337 0.128 14 0 "[ . 1 . 2]"
1 47 VAL 1.398 0.119 14 0 "[ . 1 . 2]"
1 52 ILE 0.038 0.016 20 0 "[ . 1 . 2]"
1 54 GLU 1.457 0.124 11 0 "[ . 1 . 2]"
1 55 LEU 0.024 0.014 10 0 "[ . 1 . 2]"
1 59 PHE 1.891 0.140 17 0 "[ . 1 . 2]"
1 96 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 99 VAL 0.016 0.016 17 0 "[ . 1 . 2]"
1 100 PRO 0.005 0.002 6 0 "[ . 1 . 2]"
1 101 LEU 0.246 0.027 9 0 "[ . 1 . 2]"
1 106 MET 1.894 0.140 17 0 "[ . 1 . 2]"
2 11 TRP 2.787 0.128 14 0 "[ . 1 . 2]"
2 12 ALA 1.457 0.124 11 0 "[ . 1 . 2]"
2 14 ARG 0.101 0.027 9 0 "[ . 1 . 2]"
2 15 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
2 16 ARG 0.010 0.008 18 0 "[ . 1 . 2]"
2 18 ALA 0.134 0.020 20 0 "[ . 1 . 2]"
2 19 ALA 0.019 0.019 16 0 "[ . 1 . 2]"
2 20 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 22 ARG 0.016 0.016 17 0 "[ . 1 . 2]"
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 43 LEU MD1 2 11 TRP HE1 . . 5.500 5.567 5.514 5.628 0.128 14 0 "[ . 1 . 2]" 1
2 1 43 LEU MD1 2 11 TRP HH2 . . 5.500 5.029 4.910 5.128 . 0 0 "[ . 1 . 2]" 1
3 1 43 LEU MD1 2 11 TRP HZ2 . . 5.500 4.421 4.396 4.458 . 0 0 "[ . 1 . 2]" 1
4 1 43 LEU MD2 2 11 TRP HZ2 . . 5.500 3.747 3.600 3.958 . 0 0 "[ . 1 . 2]" 1
5 1 47 VAL H 2 11 TRP HH2 . . 5.500 5.570 5.540 5.619 0.119 14 0 "[ . 1 . 2]" 1
6 1 47 VAL H 2 11 TRP HZ2 . . 5.500 4.698 4.510 4.923 . 0 0 "[ . 1 . 2]" 1
7 1 47 VAL MG1 2 11 TRP HE1 . . 5.500 5.101 4.902 5.364 . 0 0 "[ . 1 . 2]" 1
8 1 47 VAL MG1 2 11 TRP HH2 . . 5.500 3.881 2.336 4.375 . 0 0 "[ . 1 . 2]" 1
9 1 47 VAL MG1 2 11 TRP HZ2 . . 5.500 4.026 3.494 4.306 . 0 0 "[ . 1 . 2]" 1
10 1 47 VAL MG2 2 11 TRP HH2 . . 5.000 2.335 2.193 2.691 . 0 0 "[ . 1 . 2]" 1
11 1 52 ILE MD 2 11 TRP HZ3 . . 5.500 5.376 5.090 5.516 0.016 20 0 "[ . 1 . 2]" 1
12 1 54 GLU HA 2 12 ALA MB . . 5.500 5.565 5.519 5.624 0.124 11 0 "[ . 1 . 2]" 1
13 1 54 GLU HB2 2 12 ALA MB . . 5.000 4.286 4.186 4.356 . 0 0 "[ . 1 . 2]" 1
14 1 54 GLU HB3 2 12 ALA MB . . 5.000 4.976 4.871 5.032 0.032 13 0 "[ . 1 . 2]" 1
15 1 54 GLU HG2 2 12 ALA MB . . 4.000 3.455 3.290 3.624 . 0 0 "[ . 1 . 2]" 1
16 1 54 GLU HG3 2 12 ALA MB . . 4.000 2.588 2.510 2.641 . 0 0 "[ . 1 . 2]" 1
17 1 55 LEU H 2 11 TRP HZ3 . . 5.500 5.376 5.110 5.514 0.014 10 0 "[ . 1 . 2]" 1
18 1 55 LEU HA 2 12 ALA MB . . 4.000 2.933 2.706 3.198 . 0 0 "[ . 1 . 2]" 1
19 1 55 LEU MD1 2 11 TRP HH2 . . 5.500 4.575 4.345 4.741 . 0 0 "[ . 1 . 2]" 1
20 1 55 LEU MD1 2 11 TRP HZ3 . . 5.500 4.103 3.791 4.360 . 0 0 "[ . 1 . 2]" 1
21 1 55 LEU MD1 2 12 ALA MB . . 4.000 2.741 2.650 2.959 . 0 0 "[ . 1 . 2]" 1
22 1 55 LEU MD1 2 16 ARG H . . 5.500 2.965 2.458 3.475 . 0 0 "[ . 1 . 2]" 1
23 1 55 LEU MD1 2 16 ARG HD2 . . 5.500 4.570 3.456 5.508 0.008 18 0 "[ . 1 . 2]" 1
24 1 55 LEU MD1 2 16 ARG HG2 . . 5.500 3.866 2.326 5.375 . 0 0 "[ . 1 . 2]" 1
25 1 55 LEU MD1 2 16 ARG HG3 . . 5.000 3.552 1.897 4.868 . 0 0 "[ . 1 . 2]" 1
26 1 55 LEU MD2 2 11 TRP HH2 . . 5.500 3.468 3.295 3.600 . 0 0 "[ . 1 . 2]" 1
27 1 55 LEU MD2 2 11 TRP HZ3 . . 5.500 3.101 2.981 3.247 . 0 0 "[ . 1 . 2]" 1
28 1 55 LEU MD2 2 12 ALA MB . . 5.500 3.779 3.671 3.944 . 0 0 "[ . 1 . 2]" 1
29 1 55 LEU MD2 2 15 VAL MG1 . . 4.500 2.922 2.453 3.229 . 0 0 "[ . 1 . 2]" 1
30 1 59 PHE HE1 1 106 MET ME . . 5.000 5.095 5.067 5.140 0.140 17 0 "[ . 1 . 2]" 1
31 1 96 TYR HE1 2 20 ALA MB . . 5.500 4.823 4.486 5.491 . 0 0 "[ . 1 . 2]" 1
32 1 99 VAL HA 2 18 ALA MB . . 5.500 4.476 4.321 4.601 . 0 0 "[ . 1 . 2]" 1
33 1 99 VAL HA 2 22 ARG HD2 . . 5.500 3.635 2.675 4.994 . 0 0 "[ . 1 . 2]" 1
34 1 99 VAL HB 2 18 ALA MB . . 5.500 4.469 4.306 4.715 . 0 0 "[ . 1 . 2]" 1
35 1 99 VAL MG1 2 18 ALA MB . . 4.500 2.003 1.905 2.181 . 0 0 "[ . 1 . 2]" 1
36 1 99 VAL MG1 2 19 ALA HA . . 4.500 2.869 2.587 3.060 . 0 0 "[ . 1 . 2]" 1
37 1 99 VAL MG1 2 19 ALA MB . . 5.500 2.400 2.234 2.651 . 0 0 "[ . 1 . 2]" 1
38 1 99 VAL MG1 2 22 ARG HD2 . . 5.000 3.947 2.790 5.016 0.016 17 0 "[ . 1 . 2]" 1
39 1 99 VAL MG2 2 18 ALA MB . . 4.000 3.687 3.534 3.726 . 0 0 "[ . 1 . 2]" 1
40 1 99 VAL MG2 2 19 ALA HA . . 5.000 2.034 1.921 2.501 . 0 0 "[ . 1 . 2]" 1
41 1 99 VAL MG2 2 22 ARG HD2 . . 5.500 3.642 2.326 4.570 . 0 0 "[ . 1 . 2]" 1
42 1 100 PRO HD2 2 18 ALA MB . . 5.500 3.957 3.769 4.058 . 0 0 "[ . 1 . 2]" 1
43 1 100 PRO HD2 2 22 ARG HD2 . . 5.500 3.019 2.210 4.371 . 0 0 "[ . 1 . 2]" 1
44 1 100 PRO HD3 2 18 ALA MB . . 5.500 5.418 5.245 5.502 0.002 6 0 "[ . 1 . 2]" 1
45 1 100 PRO HD3 2 22 ARG HD2 . . 5.500 3.939 3.095 5.160 . 0 0 "[ . 1 . 2]" 1
46 1 101 LEU HA 2 18 ALA MB . . 5.500 4.053 3.739 4.396 . 0 0 "[ . 1 . 2]" 1
47 1 101 LEU MD1 2 11 TRP HD1 . . 5.500 4.740 4.189 5.040 . 0 0 "[ . 1 . 2]" 1
48 1 101 LEU MD1 2 14 ARG HB2 . . 4.500 3.216 1.964 4.234 . 0 0 "[ . 1 . 2]" 1
49 1 101 LEU MD1 2 14 ARG HD3 . . 5.500 3.512 2.575 4.282 . 0 0 "[ . 1 . 2]" 1
50 1 101 LEU MD1 2 14 ARG HG3 . . 4.500 2.656 1.980 3.747 . 0 0 "[ . 1 . 2]" 1
51 1 101 LEU MD1 2 18 ALA MB . . 4.500 2.926 2.806 3.443 . 0 0 "[ . 1 . 2]" 1
52 1 101 LEU MD1 2 19 ALA MB . . 5.500 5.155 4.903 5.519 0.019 16 0 "[ . 1 . 2]" 1
53 1 101 LEU MD2 2 11 TRP HE1 . . 4.500 1.974 1.858 2.185 . 0 0 "[ . 1 . 2]" 1
54 1 101 LEU MD2 2 11 TRP HZ2 . . 4.500 2.981 2.676 3.831 . 0 0 "[ . 1 . 2]" 1
55 1 101 LEU MD2 2 14 ARG HB2 . . 5.000 4.862 3.394 5.027 0.027 9 0 "[ . 1 . 2]" 1
56 1 101 LEU MD2 2 14 ARG HD3 . . 5.500 3.870 2.884 4.292 . 0 0 "[ . 1 . 2]" 1
57 1 101 LEU MD2 2 14 ARG HG3 . . 4.500 3.629 3.264 4.460 . 0 0 "[ . 1 . 2]" 1
58 1 101 LEU MD2 2 18 ALA MB . . 5.000 4.994 4.910 5.020 0.020 20 0 "[ . 1 . 2]" 1
59 1 106 MET ME 2 15 VAL MG2 . . 5.500 3.240 2.268 3.965 . 0 0 "[ . 1 . 2]" 1
60 1 106 MET ME 2 18 ALA MB . . 5.500 5.329 5.107 5.503 0.003 11 0 "[ . 1 . 2]" 1
61 2 11 TRP HE3 2 12 ALA MB . . 5.500 3.129 3.034 3.330 . 0 0 "[ . 1 . 2]" 1
62 2 11 TRP HZ3 2 12 ALA MB . . 5.500 3.732 3.633 3.913 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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