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 |
|
|
556704 |
2m0g   |
18808 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m0g
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 31
_Distance_constraint_stats_list.Viol_count 21
_Distance_constraint_stats_list.Viol_total 84.793
_Distance_constraint_stats_list.Viol_max 1.474
_Distance_constraint_stats_list.Viol_rms 0.1485
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0274
_Distance_constraint_stats_list.Viol_average_violations_only 0.4038
_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 33 ILE 0.000 0.000 . 0 "[ . 1]"
1 35 GLY 0.131 0.097 4 0 "[ . 1]"
1 36 MET 0.131 0.097 4 0 "[ . 1]"
1 38 THR 0.000 0.000 . 0 "[ . 1]"
1 39 VAL 0.468 0.189 2 0 "[ . 1]"
1 40 ILE 7.688 1.474 10 9 "[****** -*+]"
1 43 GLY 0.079 0.065 7 0 "[ . 1]"
1 44 LEU 0.079 0.065 7 0 "[ . 1]"
1 45 THR 0.000 0.000 . 0 "[ . 1]"
1 48 GLN 0.000 0.000 . 0 "[ . 1]"
1 49 GLU 0.000 0.000 . 0 "[ . 1]"
1 53 ILE 0.114 0.114 4 0 "[ . 1]"
1 54 VAL 0.000 0.000 . 0 "[ . 1]"
1 56 LEU 0.000 0.000 . 0 "[ . 1]"
2 7 LEU 0.000 0.000 . 0 "[ . 1]"
2 10 MET 0.000 0.000 . 0 "[ . 1]"
2 75 MET 0.285 0.189 2 0 "[ . 1]"
2 79 THR 0.183 0.183 10 0 "[ . 1]"
2 87 VAL 0.370 0.248 3 0 "[ . 1]"
2 89 VAL 0.484 0.248 3 0 "[ . 1]"
2 91 LYS 7.317 1.474 10 9 "[****** -*+]"
2 92 TYR 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 33 ILE MD 1 35 GLY H 6.000 . 6.000 4.656 3.671 5.032 . 0 0 "[ . 1]" 1
2 1 35 GLY H 1 36 MET H 4.000 . 4.000 3.228 1.831 4.097 0.097 4 0 "[ . 1]" 1
3 1 38 THR H 1 39 VAL MG1 4.000 . 4.000 3.321 3.208 3.373 . 0 0 "[ . 1]" 1
4 1 38 THR H 1 39 VAL MG2 4.000 . 4.000 3.279 2.910 3.369 . 0 0 "[ . 1]" 1
5 1 38 THR MG 2 79 THR HG1 6.000 . 6.000 3.181 2.110 3.825 . 0 0 "[ . 1]" 1
6 1 38 THR MG 2 87 VAL QG 4.000 . 4.000 2.012 1.826 2.192 . 0 0 "[ . 1]" 1
7 1 39 VAL QG 2 10 MET ME 5.000 . 5.000 2.979 2.200 3.478 . 0 0 "[ . 1]" 1
8 1 39 VAL QG 2 75 MET ME 4.000 . 4.000 2.159 1.611 2.520 0.189 2 0 "[ . 1]" 1
9 1 39 VAL QG 2 79 THR MG 6.000 . 6.000 2.492 1.617 3.397 0.183 10 0 "[ . 1]" 1
10 1 40 ILE H 2 91 LYS QD 6.000 . 6.000 2.863 2.321 3.474 . 0 0 "[ . 1]" 1
11 1 40 ILE H 2 91 LYS QE 5.000 5.000 99.000 4.268 3.526 4.890 1.474 10 9 "[****** -*+]" 1
12 1 40 ILE MD 1 49 GLU H 6.000 . 6.000 4.950 4.528 5.114 . 0 0 "[ . 1]" 1
13 1 40 ILE MD 1 53 ILE H 5.000 . 5.000 3.539 3.020 4.180 . 0 0 "[ . 1]" 1
14 1 40 ILE MD 1 53 ILE MD 4.000 . 4.000 2.161 1.820 2.385 . 0 0 "[ . 1]" 1
15 1 40 ILE MD 1 54 VAL H 6.000 . 6.000 5.116 4.989 5.226 . 0 0 "[ . 1]" 1
16 1 40 ILE MD 2 87 VAL QG 4.000 . 4.000 2.322 1.552 2.562 0.248 3 0 "[ . 1]" 1
17 1 40 ILE MD 2 91 LYS QD 4.000 . 4.000 2.600 2.132 3.023 . 0 0 "[ . 1]" 1
18 1 40 ILE MD 2 91 LYS QE 6.000 . 6.000 3.236 1.798 4.327 0.002 10 0 "[ . 1]" 1
19 1 40 ILE MD 2 91 LYS QG 6.000 . 6.000 3.703 2.640 4.295 . 0 0 "[ . 1]" 1
20 1 43 GLY H 1 44 LEU H 4.000 . 4.000 2.191 1.735 3.328 0.065 7 0 "[ . 1]" 1
21 1 43 GLY H 1 44 LEU QD 4.000 . 4.000 2.937 2.524 3.030 . 0 0 "[ . 1]" 1
22 1 44 LEU QD 1 45 THR H 4.000 . 4.000 2.766 2.460 3.019 . 0 0 "[ . 1]" 1
23 1 44 LEU QD 1 48 GLN H 6.000 . 6.000 4.371 4.135 4.490 . 0 0 "[ . 1]" 1
24 1 45 THR H 1 48 GLN H 6.000 . 6.000 3.788 3.362 3.991 . 0 0 "[ . 1]" 1
25 1 53 ILE MD 2 87 VAL QG 4.000 . 4.000 2.060 1.684 2.428 . 0 0 "[ . 1]" 1
26 1 53 ILE MD 2 89 VAL QG 4.000 . 4.000 2.062 1.686 2.429 0.114 4 0 "[ . 1]" 1
27 1 53 ILE MD 2 91 LYS QD 6.000 . 6.000 4.124 3.377 4.493 . 0 0 "[ . 1]" 1
28 1 56 LEU MD1 2 87 VAL QG 4.000 . 4.000 2.415 1.953 2.544 . 0 0 "[ . 1]" 1
29 1 56 LEU MD2 2 87 VAL QG 4.000 . 4.000 2.371 1.847 2.558 . 0 0 "[ . 1]" 1
30 2 7 LEU QD 2 75 MET ME 4.000 . 4.000 2.526 2.500 2.545 . 0 0 "[ . 1]" 1
31 2 75 MET ME 2 92 TYR H 4.000 . 4.000 3.270 3.216 3.342 . 0 0 "[ . 1]" 1
stop_
save_
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