NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
655407 |
6tvj   |
34474 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6tvj
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 11
_Distance_constraint_stats_list.Viol_count 14
_Distance_constraint_stats_list.Viol_total 6.361
_Distance_constraint_stats_list.Viol_max 0.156
_Distance_constraint_stats_list.Viol_rms 0.0207
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0058
_Distance_constraint_stats_list.Viol_average_violations_only 0.0454
_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 5 TYR 0.101 0.046 6 0 "[ . 1]"
1 6 DPR 0.004 0.004 10 0 "[ . 1]"
1 7 ASP 0.184 0.046 6 0 "[ . 1]"
1 8 THR 0.265 0.156 7 0 "[ . 1]"
1 9 MET 0.183 0.082 8 0 "[ . 1]"
1 10 TYR 0.535 0.156 7 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 5 TYR H 1 7 ASP H 4.000 . 6.000 5.109 2.799 6.046 0.046 6 0 "[ . 1]" 1
2 1 5 TYR QD 1 6 DPR HA 3.000 . 4.500 4.308 3.992 4.504 0.004 10 0 "[ . 1]" 1
3 1 5 TYR QD 1 8 THR HB 4.000 . 6.000 4.304 3.369 5.999 . 0 0 "[ . 1]" 1
4 1 7 ASP H 1 9 MET H 4.000 . 6.000 4.783 4.102 5.865 . 0 0 "[ . 1]" 1
5 1 7 ASP HA 1 10 TYR QD 3.000 . 5.000 3.828 2.272 5.044 0.044 4 0 "[ . 1]" 1
6 1 7 ASP QB 1 8 THR H 2.500 . 4.500 3.737 1.958 4.019 . 0 0 "[ . 1]" 1
7 1 8 THR H 1 10 TYR H 3.000 . 5.000 3.489 2.767 4.324 . 0 0 "[ . 1]" 1
8 1 8 THR HB 1 10 TYR H 4.000 . 6.000 5.286 3.593 6.156 0.156 7 0 "[ . 1]" 1
9 1 8 THR HG1 1 9 MET H 3.000 . 5.000 3.029 2.392 3.922 . 0 0 "[ . 1]" 1
10 1 9 MET QB 1 10 TYR H 3.000 . 5.000 3.100 2.126 4.027 . 0 0 "[ . 1]" 1
11 1 9 MET QB 1 10 TYR QD 3.000 . 5.000 4.809 4.046 5.082 0.082 8 0 "[ . 1]" 1
stop_
save_
Contact the webmaster for help, if required. Friday, May 17, 2024 4:54:25 PM GMT (wattos1)