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 |
|
|
613491 |
5jpl   |
30073 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5jpl
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 49
_Distance_constraint_stats_list.Viol_count 258
_Distance_constraint_stats_list.Viol_total 778.676
_Distance_constraint_stats_list.Viol_max 0.597
_Distance_constraint_stats_list.Viol_rms 0.0894
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0397
_Distance_constraint_stats_list.Viol_average_violations_only 0.1509
_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 GLY 0.773 0.095 1 0 "[ . 1 . 2]"
1 2 ARG 9.591 0.382 9 0 "[ . 1 . 2]"
1 3 PRO 5.174 0.382 9 0 "[ . 1 . 2]"
1 4 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 TRP 7.300 0.597 12 4 "[ . - * +* . 2]"
1 6 GLY 9.540 0.360 1 0 "[ . 1 . 2]"
1 7 PHE 2.965 0.210 2 0 "[ . 1 . 2]"
1 8 GLU 11.811 0.378 17 0 "[ . 1 . 2]"
1 9 ASN 7.707 0.597 12 4 "[ . - * +* . 2]"
1 10 ASP 2.806 0.303 17 0 "[ . 1 . 2]"
1 11 TRP 0.649 0.266 17 0 "[ . 1 . 2]"
1 12 SER 6.671 0.445 8 0 "[ . 1 . 2]"
1 13 CYS 6.238 0.445 8 0 "[ . 1 . 2]"
1 14 VAL 3.741 0.333 11 0 "[ . 1 . 2]"
1 15 ARG 1.451 0.184 7 0 "[ . 1 . 2]"
1 16 VAL 1.451 0.184 7 0 "[ . 1 . 2]"
1 17 CYS 0.000 0.000 . 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 1 GLY HA2 1 2 ARG H 3.000 . 3.500 3.394 2.866 3.595 0.095 1 0 "[ . 1 . 2]" 1
2 1 1 GLY HA3 1 2 ARG H 4.000 . 4.500 2.827 2.230 3.562 . 0 0 "[ . 1 . 2]" 1
3 1 2 ARG H 1 3 PRO HD2 4.000 . 4.500 4.759 4.527 4.882 0.382 9 0 "[ . 1 . 2]" 1
4 1 2 ARG H 1 8 GLU HB3 5.500 . 6.000 5.800 4.999 6.103 0.103 11 0 "[ . 1 . 2]" 1
5 1 2 ARG H 1 13 CYS H 4.000 . 4.500 3.635 2.763 4.467 . 0 0 "[ . 1 . 2]" 1
6 1 2 ARG H 1 13 CYS HB2 5.500 . 6.000 5.047 4.234 6.076 0.076 4 0 "[ . 1 . 2]" 1
7 1 2 ARG HD3 1 8 GLU H 5.500 . 6.000 6.105 6.008 6.182 0.182 5 0 "[ . 1 . 2]" 1
8 1 2 ARG HD3 1 14 VAL H 4.000 . 4.500 4.138 3.556 4.833 0.333 11 0 "[ . 1 . 2]" 1
9 1 4 ASN HA 1 5 TRP H 3.000 . 3.500 2.681 2.134 3.285 . 0 0 "[ . 1 . 2]" 1
10 1 5 TRP HA 1 6 GLY H 3.000 . 3.500 2.230 2.157 2.593 . 0 0 "[ . 1 . 2]" 1
11 1 5 TRP HA 1 9 ASN HD21 4.000 . 4.500 4.865 4.561 5.097 0.597 12 4 "[ . - * +* . 2]" 1
12 1 5 TRP HA 1 12 SER HA 5.000 . 5.500 3.091 2.292 3.596 . 0 0 "[ . 1 . 2]" 1
13 1 6 GLY H 1 12 SER HB2 4.000 . 4.500 4.581 4.332 4.701 0.201 7 0 "[ . 1 . 2]" 1
14 1 6 GLY HA2 1 7 PHE H 4.000 . 4.500 3.143 2.826 3.582 . 0 0 "[ . 1 . 2]" 1
15 1 6 GLY HA2 1 7 PHE HB3 5.500 . 6.000 6.138 6.011 6.210 0.210 2 0 "[ . 1 . 2]" 1
16 1 6 GLY HA2 1 12 SER HA 5.500 . 6.000 4.828 4.353 6.034 0.034 15 0 "[ . 1 . 2]" 1
17 1 6 GLY HA2 1 13 CYS HA 3.000 . 3.500 3.747 3.583 3.860 0.360 1 0 "[ . 1 . 2]" 1
18 1 6 GLY HA3 1 7 PHE H 3.000 . 3.500 2.247 2.150 2.775 . 0 0 "[ . 1 . 2]" 1
19 1 6 GLY HA3 1 7 PHE QD 4.000 . 4.500 3.784 3.006 4.074 . 0 0 "[ . 1 . 2]" 1
20 1 6 GLY HA3 1 13 CYS HA 3.000 . 3.500 2.237 2.134 2.433 . 0 0 "[ . 1 . 2]" 1
21 1 7 PHE H 1 8 GLU H 4.000 . 4.500 2.637 1.767 3.048 0.033 14 0 "[ . 1 . 2]" 1
22 1 7 PHE H 1 13 CYS HA 4.000 . 4.500 2.079 1.734 4.312 0.066 18 0 "[ . 1 . 2]" 1
23 1 7 PHE H 1 14 VAL MG1 4.000 . 4.500 3.802 3.355 4.174 . 0 0 "[ . 1 . 2]" 1
24 1 7 PHE H 1 14 VAL MG2 5.500 . 6.000 4.219 1.810 5.968 . 0 0 "[ . 1 . 2]" 1
25 1 7 PHE HA 1 8 GLU H 4.000 . 4.500 3.589 3.506 3.630 . 0 0 "[ . 1 . 2]" 1
26 1 7 PHE HB2 1 14 VAL MG1 4.000 . 4.500 2.378 2.061 3.342 . 0 0 "[ . 1 . 2]" 1
27 1 7 PHE HB3 1 8 GLU H 5.500 . 6.000 3.177 2.595 4.009 . 0 0 "[ . 1 . 2]" 1
28 1 8 GLU H 1 14 VAL MG1 4.000 . 4.500 2.562 1.848 3.342 . 0 0 "[ . 1 . 2]" 1
29 1 8 GLU H 1 14 VAL MG2 5.500 . 6.000 4.088 2.256 5.093 . 0 0 "[ . 1 . 2]" 1
30 1 8 GLU HA 1 14 VAL MG1 4.000 . 4.500 3.810 2.862 4.695 0.195 5 0 "[ . 1 . 2]" 1
31 1 8 GLU HB2 1 10 ASP H 4.000 . 4.500 4.549 4.239 4.661 0.161 11 0 "[ . 1 . 2]" 1
32 1 8 GLU HB2 1 12 SER H 4.500 . 5.000 5.172 5.001 5.378 0.378 17 0 "[ . 1 . 2]" 1
33 1 8 GLU HB3 1 14 VAL HA 3.000 . 3.500 3.522 3.103 3.792 0.292 15 0 "[ . 1 . 2]" 1
34 1 8 GLU HB3 1 14 VAL MG1 3.000 . 3.500 2.778 2.126 3.734 0.234 15 0 "[ . 1 . 2]" 1
35 1 8 GLU HG2 1 14 VAL HA 3.000 . 3.500 2.914 2.309 3.620 0.120 20 0 "[ . 1 . 2]" 1
36 1 8 GLU HG2 1 14 VAL MG1 4.000 . 4.500 2.953 2.261 3.921 . 0 0 "[ . 1 . 2]" 1
37 1 8 GLU HG3 1 10 ASP H 4.000 . 4.500 4.411 3.270 4.803 0.303 17 0 "[ . 1 . 2]" 1
38 1 8 GLU HG3 1 12 SER H 3.000 . 3.500 3.138 2.647 3.543 0.043 6 0 "[ . 1 . 2]" 1
39 1 9 ASN HD21 1 11 TRP QB 3.000 . 3.500 2.092 1.761 3.766 0.266 17 0 "[ . 1 . 2]" 1
40 1 11 TRP H 1 12 SER H 4.000 . 4.500 2.026 1.690 2.987 0.110 15 0 "[ . 1 . 2]" 1
41 1 12 SER HA 1 13 CYS H 3.000 . 3.500 2.369 2.208 2.661 . 0 0 "[ . 1 . 2]" 1
42 1 12 SER HB3 1 13 CYS H 3.000 . 3.500 3.003 2.231 3.945 0.445 8 0 "[ . 1 . 2]" 1
43 1 13 CYS HA 1 14 VAL H 3.000 . 3.500 2.339 2.244 2.428 . 0 0 "[ . 1 . 2]" 1
44 1 13 CYS HB2 1 14 VAL H 4.000 . 4.500 3.923 3.409 4.255 . 0 0 "[ . 1 . 2]" 1
45 1 15 ARG HB2 1 16 VAL MG2 4.000 . 4.500 3.830 2.496 4.612 0.112 18 0 "[ . 1 . 2]" 1
46 1 15 ARG HB3 1 16 VAL MG2 3.000 . 3.500 2.755 2.355 3.552 0.052 18 0 "[ . 1 . 2]" 1
47 1 15 ARG HG2 1 16 VAL MG2 4.000 . 4.500 3.341 2.071 4.638 0.138 7 0 "[ . 1 . 2]" 1
48 1 15 ARG HG3 1 16 VAL MG2 4.000 . 4.500 3.975 2.300 4.684 0.184 7 0 "[ . 1 . 2]" 1
49 1 16 VAL QG 1 17 CYS H 4.000 . 4.500 2.825 1.956 3.679 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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