NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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380241 |
1id7   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1id7
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 51
_Distance_constraint_stats_list.Viol_count 5
_Distance_constraint_stats_list.Viol_total 0.199
_Distance_constraint_stats_list.Viol_max 0.057
_Distance_constraint_stats_list.Viol_rms 0.0137
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0039
_Distance_constraint_stats_list.Viol_average_violations_only 0.0397
_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 2 VAL 0.010 0.010 1 0 "[ ]"
1 3 GLN 0.056 0.056 1 0 "[ ]"
1 4 ALA 0.076 0.056 1 0 "[ ]"
1 5 ARG 0.000 0.000 . 0 "[ ]"
1 6 TRP 0.112 0.056 1 0 "[ ]"
1 7 GLU 0.000 0.000 . 0 "[ ]"
1 9 ALA 0.000 0.000 . 0 "[ ]"
1 10 PHE 0.057 0.057 1 0 "[ ]"
1 11 ASP 0.077 0.057 1 0 "[ ]"
1 12 LEU 0.010 0.010 1 0 "[ ]"
1 13 ASP 0.000 0.000 . 0 "[ ]"
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 2 VAL H 1 3 GLN H . . 5.000 3.200 3.200 3.200 . 0 0 "[ ]" 1
2 1 2 VAL H 1 12 LEU QD . . 9.000 2.710 2.710 2.710 . 0 0 "[ ]" 1
3 1 2 VAL HB 1 3 GLN H . . 5.000 1.901 1.901 1.901 . 0 0 "[ ]" 1
4 1 2 VAL HB 1 12 LEU HG . . 4.000 4.010 4.010 4.010 0.010 1 0 "[ ]" 1
5 1 2 VAL QG 1 3 GLN H . . 8.000 1.936 1.936 1.936 . 0 0 "[ ]" 1
6 1 2 VAL QG 1 4 ALA H . . 9.000 2.805 2.805 2.805 . 0 0 "[ ]" 1
7 1 2 VAL QG 1 9 ALA MB . . 9.000 5.261 5.261 5.261 . 0 0 "[ ]" 1
8 1 3 GLN H 1 4 ALA H . . 3.000 1.928 1.928 1.928 . 0 0 "[ ]" 1
9 1 3 GLN H 1 6 TRP HD1 . . 5.000 5.056 5.056 5.056 0.056 1 0 "[ ]" 1
10 1 3 GLN H 1 6 TRP HE3 . . 5.000 4.473 4.473 4.473 . 0 0 "[ ]" 1
11 1 3 GLN H 1 12 LEU QD . . 8.000 2.952 2.952 2.952 . 0 0 "[ ]" 1
12 1 3 GLN QB 1 5 ARG QD . . 7.000 3.872 3.872 3.872 . 0 0 "[ ]" 1
13 1 3 GLN QB 1 6 TRP QB . . 7.000 2.202 2.202 2.202 . 0 0 "[ ]" 1
14 1 4 ALA H 1 6 TRP QB . . 6.000 3.273 3.273 3.273 . 0 0 "[ ]" 1
15 1 4 ALA H 1 6 TRP HD1 . . 4.000 3.259 3.259 3.259 . 0 0 "[ ]" 1
16 1 4 ALA H 1 6 TRP HE3 . . 4.000 4.056 4.056 4.056 0.056 1 0 "[ ]" 1
17 1 4 ALA H 1 6 TRP HH2 . . 6.000 5.569 5.569 5.569 . 0 0 "[ ]" 1
18 1 4 ALA H 1 6 TRP HZ2 . . 5.000 4.610 4.610 4.610 . 0 0 "[ ]" 1
19 1 4 ALA H 1 10 PHE H . . 4.000 3.515 3.515 3.515 . 0 0 "[ ]" 1
20 1 4 ALA H 1 10 PHE QD . . 6.000 4.040 4.040 4.040 . 0 0 "[ ]" 1
21 1 4 ALA H 1 11 ASP H . . 5.000 5.020 5.020 5.020 0.020 1 0 "[ ]" 1
22 1 4 ALA H 1 12 LEU QD . . 9.000 3.457 3.457 3.457 . 0 0 "[ ]" 1
23 1 4 ALA MB 1 6 TRP QB . . 6.000 4.355 4.355 4.355 . 0 0 "[ ]" 1
24 1 5 ARG QD 1 6 TRP HD1 . . 6.000 5.198 5.198 5.198 . 0 0 "[ ]" 1
25 1 5 ARG QD 1 6 TRP HE3 . . 6.000 5.418 5.418 5.418 . 0 0 "[ ]" 1
26 1 5 ARG QD 1 12 LEU QD . . 8.000 3.754 3.754 3.754 . 0 0 "[ ]" 1
27 1 6 TRP QB 1 7 GLU H . . 5.000 1.990 1.990 1.990 . 0 0 "[ ]" 1
28 1 6 TRP QB 1 7 GLU QB . . 7.000 3.696 3.696 3.696 . 0 0 "[ ]" 1
29 1 6 TRP HD1 1 7 GLU H . . 4.000 3.471 3.471 3.471 . 0 0 "[ ]" 1
30 1 6 TRP HD1 1 7 GLU QB . . 6.000 4.099 4.099 4.099 . 0 0 "[ ]" 1
31 1 6 TRP HE3 1 7 GLU H . . 4.000 3.536 3.536 3.536 . 0 0 "[ ]" 1
32 1 6 TRP HE3 1 7 GLU QB . . 6.000 4.091 4.091 4.091 . 0 0 "[ ]" 1
33 1 9 ALA MB 1 10 PHE QB . . 6.000 4.474 4.474 4.474 . 0 0 "[ ]" 1
34 1 9 ALA MB 1 12 LEU QD . . 8.000 4.945 4.945 4.945 . 0 0 "[ ]" 1
35 1 10 PHE H 1 11 ASP H . . 4.000 2.907 2.907 2.907 . 0 0 "[ ]" 1
36 1 10 PHE H 1 12 LEU QD . . 8.000 4.252 4.252 4.252 . 0 0 "[ ]" 1
37 1 10 PHE H 1 12 LEU HG . . 5.000 3.811 3.811 3.811 . 0 0 "[ ]" 1
38 1 10 PHE H 1 13 ASP H . . 4.000 2.861 2.861 2.861 . 0 0 "[ ]" 1
39 1 10 PHE QB 1 11 ASP H . . 5.000 1.843 1.843 1.843 0.057 1 0 "[ ]" 1
40 1 10 PHE QB 1 12 LEU HG . . 6.000 3.826 3.826 3.826 . 0 0 "[ ]" 1
41 1 10 PHE QB 1 13 ASP H . . 6.000 4.282 4.282 4.282 . 0 0 "[ ]" 1
42 1 10 PHE HB2 1 11 ASP QB . . 6.000 4.083 4.083 4.083 . 0 0 "[ ]" 1
43 1 10 PHE HB3 1 11 ASP QB . . 6.000 2.798 2.798 2.798 . 0 0 "[ ]" 1
44 1 10 PHE HB3 1 13 ASP QB . . 6.000 5.654 5.654 5.654 . 0 0 "[ ]" 1
45 1 10 PHE QD 1 11 ASP H . . 6.000 4.019 4.019 4.019 . 0 0 "[ ]" 1
46 1 10 PHE QD 1 12 LEU HG . . 7.000 5.806 5.806 5.806 . 0 0 "[ ]" 1
47 1 10 PHE QD 1 13 ASP H . . 7.000 6.048 6.048 6.048 . 0 0 "[ ]" 1
48 1 10 PHE QD 1 13 ASP QB . . 8.000 5.935 5.935 5.935 . 0 0 "[ ]" 1
49 1 11 ASP H 1 12 LEU HG . . 5.000 2.802 2.802 2.802 . 0 0 "[ ]" 1
50 1 11 ASP H 1 13 ASP H . . 5.000 3.709 3.709 3.709 . 0 0 "[ ]" 1
51 1 12 LEU HG 1 13 ASP H . . 4.000 2.889 2.889 2.889 . 0 0 "[ ]" 1
stop_
save_
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