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 |
|
|
629226 |
6f46   |
27316 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6f46
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 17
_Distance_constraint_stats_list.Viol_count 147
_Distance_constraint_stats_list.Viol_total 242.737
_Distance_constraint_stats_list.Viol_max 0.368
_Distance_constraint_stats_list.Viol_rms 0.0608
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0357
_Distance_constraint_stats_list.Viol_average_violations_only 0.0826
_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 15 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 PHE 0.016 0.016 16 0 "[ . 1 . 2]"
1 17 LEU 0.407 0.226 1 0 "[ . 1 . 2]"
1 18 THR 0.646 0.226 1 0 "[ . 1 . 2]"
1 19 GLY 1.268 0.178 4 0 "[ . 1 . 2]"
1 20 MET 2.350 0.178 4 0 "[ . 1 . 2]"
1 21 THR 2.625 0.351 10 0 "[ . 1 . 2]"
1 22 VAL 2.737 0.351 10 0 "[ . 1 . 2]"
1 23 ALA 2.593 0.261 13 0 "[ . 1 . 2]"
1 24 GLY 2.000 0.261 13 0 "[ . 1 . 2]"
1 25 VAL 1.845 0.187 5 0 "[ . 1 . 2]"
1 26 VAL 1.353 0.187 5 0 "[ . 1 . 2]"
1 27 LEU 1.544 0.142 3 0 "[ . 1 . 2]"
1 28 LEU 1.549 0.205 16 0 "[ . 1 . 2]"
1 29 GLY 1.328 0.240 19 0 "[ . 1 . 2]"
1 30 SER 1.486 0.368 16 0 "[ . 1 . 2]"
1 31 LEU 0.527 0.368 16 0 "[ . 1 . 2]"
1 32 PHE 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 15 TRP H 1 16 PHE H 0.000 . 4.000 2.858 2.493 3.205 . 0 0 "[ . 1 . 2]" 1
2 1 16 PHE H 1 17 LEU H 0.000 . 3.200 2.723 2.155 3.216 0.016 16 0 "[ . 1 . 2]" 1
3 1 17 LEU H 1 18 THR H 0.000 . 3.000 2.714 2.307 3.226 0.226 1 0 "[ . 1 . 2]" 1
4 1 18 THR H 1 19 GLY H 0.000 . 2.700 2.613 2.342 2.782 0.082 4 0 "[ . 1 . 2]" 1
5 1 19 GLY H 1 20 MET H 0.000 . 2.700 2.692 2.425 2.878 0.178 4 0 "[ . 1 . 2]" 1
6 1 20 MET H 1 21 THR H 0.000 . 2.700 2.743 2.424 2.827 0.127 11 0 "[ . 1 . 2]" 1
7 1 21 THR H 1 22 VAL H 0.000 . 2.700 2.684 2.416 3.051 0.351 10 0 "[ . 1 . 2]" 1
8 1 22 VAL H 1 23 ALA H 0.000 . 2.700 2.771 2.666 2.937 0.237 3 0 "[ . 1 . 2]" 1
9 1 23 ALA H 1 24 GLY H 0.000 . 2.700 2.695 2.317 2.961 0.261 13 0 "[ . 1 . 2]" 1
10 1 24 GLY H 1 25 VAL H 0.000 . 2.700 2.650 1.950 2.859 0.159 11 0 "[ . 1 . 2]" 1
11 1 25 VAL H 1 26 VAL H 0.000 . 2.700 2.625 2.301 2.887 0.187 5 0 "[ . 1 . 2]" 1
12 1 26 VAL H 1 27 LEU H 0.000 . 2.700 2.655 2.533 2.785 0.085 16 0 "[ . 1 . 2]" 1
13 1 27 LEU H 1 28 LEU H 0.000 . 2.700 2.757 2.669 2.842 0.142 3 0 "[ . 1 . 2]" 1
14 1 28 LEU H 1 29 GLY H 0.000 . 2.700 2.666 2.524 2.905 0.205 16 0 "[ . 1 . 2]" 1
15 1 29 GLY H 1 30 SER H 0.000 . 2.700 2.697 2.408 2.940 0.240 19 0 "[ . 1 . 2]" 1
16 1 30 SER H 1 31 LEU H 0.000 . 2.700 2.386 1.944 3.068 0.368 16 0 "[ . 1 . 2]" 1
17 1 31 LEU H 1 32 PHE H 0.000 . 3.200 2.798 2.604 2.983 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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