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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483180 |
1vsq   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1vsq
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 9
_Distance_constraint_stats_list.Viol_count 18
_Distance_constraint_stats_list.Viol_total 709.350
_Distance_constraint_stats_list.Viol_max 32.521
_Distance_constraint_stats_list.Viol_rms 7.8877
_Distance_constraint_stats_list.Viol_average_all_restraints 19.7042
_Distance_constraint_stats_list.Viol_average_violations_only 19.7042
_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 24 LEU 57.177 14.980 1 2 [+*]
1 98 VAL 25.058 12.529 1 2 [+*]
1 102 MET 144.443 22.867 1 2 [+*]
1 133 VAL 127.997 32.521 2 2 [*+]
2 1 THR 145.260 22.867 1 2 [+*]
2 2 ILE 27.217 13.609 1 2 [+*]
2 4 ILE 23.234 11.617 1 2 [+*]
2 5 VAL 30.967 15.484 1 2 [+*]
2 24 LEU 127.997 32.521 2 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 24 LEU QD 2 1 THR MG 4.000 . 7.500 22.480 22.480 22.480 14.980 1 2 [+*] 1
2 1 24 LEU QD 2 2 ILE MD 4.000 . 7.000 20.609 20.609 20.609 13.609 1 2 [+*] 1
3 1 98 VAL QG 2 1 THR MG 4.000 . 7.500 20.029 20.029 20.029 12.529 1 2 [+*] 1
4 1 102 MET ME 2 1 THR HB 4.000 . 7.500 30.367 30.367 30.367 22.867 1 2 [+*] 1
5 1 102 MET ME 2 1 THR MG 3.000 . 4.500 26.754 26.754 26.754 22.254 1 2 [+*] 1
6 1 102 MET ME 2 4 ILE MG 4.000 . 7.500 19.117 19.117 19.117 11.617 1 2 [+*] 1
7 1 102 MET ME 2 5 VAL HB 4.000 . 7.000 22.484 22.484 22.484 15.484 1 2 [+*] 1
8 1 133 VAL HA 2 24 LEU HG 4.000 . 7.000 38.503 38.500 38.507 31.507 1 2 [+-] 1
9 1 133 VAL HB 2 24 LEU HG 4.000 . 7.000 39.495 39.470 39.521 32.521 2 2 [-+] 1
stop_
save_
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