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 |
|
|
430087 |
2jnr   |
15124 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jnr
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 16
_Distance_constraint_stats_list.Viol_count 13
_Distance_constraint_stats_list.Viol_total 6.522
_Distance_constraint_stats_list.Viol_max 2.241
_Distance_constraint_stats_list.Viol_rms 0.5339
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4076
_Distance_constraint_stats_list.Viol_average_violations_only 0.5017
_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 6 CYS 0.379 0.379 1 0 "[ ]"
1 7 SER 0.441 0.441 1 0 "[ ]"
1 8 ILE 0.379 0.379 1 0 "[ ]"
1 11 CYS 0.830 0.441 1 0 "[ ]"
1 12 PHE 0.291 0.291 1 0 "[ ]"
1 15 ASN 0.555 0.291 1 0 "[ ]"
1 16 LYS 0.389 0.389 1 0 "[ ]"
1 17 PRO 0.264 0.264 1 0 "[ ]"
1 19 VAL 0.000 0.000 . 0 "[ ]"
2 1 ALA 0.326 0.326 1 0 "[ ]"
2 2 VAL 0.455 0.239 1 0 "[ ]"
2 3 GLY 0.721 0.395 1 0 "[ ]"
2 6 ALA 0.850 0.395 1 0 "[ ]"
2 10 GLY 0.218 0.218 1 0 "[ ]"
2 11 PHE 0.000 0.000 . 0 "[ ]"
2 12 LEU 0.000 0.000 . 0 "[ ]"
2 13 GLY 2.241 2.241 1 1 [+]
2 17 SER 0.357 0.357 1 0 "[ ]"
2 19 MET 0.218 0.218 1 0 "[ ]"
2 21 ALA 3.364 2.241 1 1 [+]
2 23 SER 0.766 0.766 1 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 6 CYS QB 1 8 ILE H . . 2.700 3.079 3.079 3.079 0.379 1 0 "[ ]" 1
2 1 6 CYS QB 1 11 CYS QB . . 4.000 2.025 2.025 2.025 . 0 0 "[ ]" 1
3 1 7 SER H 1 11 CYS QB . . 2.500 2.941 2.941 2.941 0.441 1 0 "[ ]" 1
4 1 11 CYS QB 1 16 LYS H . . 2.700 3.089 3.089 3.089 0.389 1 0 "[ ]" 1
5 1 12 PHE H 1 15 ASN QB . . 2.700 2.991 2.991 2.991 0.291 1 0 "[ ]" 1
6 1 12 PHE QD 2 12 LEU MD1 . . 5.000 3.038 3.038 3.038 . 0 0 "[ ]" 1
7 1 15 ASN QB 1 17 PRO HA . . 2.700 2.964 2.964 2.964 0.264 1 0 "[ ]" 1
8 1 19 VAL H 2 11 PHE QD . . 5.000 4.041 4.041 4.041 . 0 0 "[ ]" 1
9 2 1 ALA MB 2 3 GLY H . . 2.300 2.626 2.626 2.626 0.326 1 0 "[ ]" 1
10 2 2 VAL MG1 2 6 ALA H . . 2.300 2.515 2.515 2.515 0.215 1 0 "[ ]" 1
11 2 2 VAL MG1 2 6 ALA MB . . 1.950 2.189 2.189 2.189 0.239 1 0 "[ ]" 1
12 2 3 GLY H 2 6 ALA MB . . 2.300 2.695 2.695 2.695 0.395 1 0 "[ ]" 1
13 2 10 GLY QA 2 19 MET QB . . 2.000 2.218 2.218 2.218 0.218 1 0 "[ ]" 1
14 2 13 GLY H 2 21 ALA H . . 2.000 4.241 4.241 4.241 2.241 1 1 [+] 1
15 2 17 SER QB 2 21 ALA MB . . 2.000 2.357 2.357 2.357 0.357 1 0 "[ ]" 1
16 2 21 ALA MB 2 23 SER QB . . 1.550 2.316 2.316 2.316 0.766 1 1 [+] 1
stop_
save_
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