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 |
|
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642024 |
6qyw   |
34374 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6qyw
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 7
_Distance_constraint_stats_list.Viol_count 31
_Distance_constraint_stats_list.Viol_total 291.937
_Distance_constraint_stats_list.Viol_max 1.541
_Distance_constraint_stats_list.Viol_rms 0.3910
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1854
_Distance_constraint_stats_list.Viol_average_violations_only 0.6278
_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 1 ILE 0.008 0.004 12 0 "[ . 1 .]"
1 3 DAL 0.101 0.101 15 0 "[ . 1 .]"
1 4 ILE 19.362 1.541 9 12 "[* - ****+*** **]"
1 6 LEU 4.409 0.360 15 0 "[ . 1 .]"
1 7 CYS 19.455 1.541 9 12 "[* - ****+*** **]"
1 8 ALA 14.944 1.541 9 12 "[* - ****+*** **]"
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 1 ILE HA 1 4 ILE HG13 3.400 2.700 4.100 3.539 2.714 4.104 0.004 12 0 "[ . 1 .]" 1
2 1 3 DAL HA 1 7 CYS HB3 3.900 3.100 4.700 4.433 3.858 4.801 0.101 15 0 "[ . 1 .]" 1
3 1 4 ILE H 1 6 LEU H 4.000 3.200 4.800 4.016 3.653 4.357 . 0 0 "[ . 1 .]" 1
4 1 4 ILE H 1 6 LEU HA 3.100 2.500 3.700 2.216 2.140 2.657 0.360 15 0 "[ . 1 .]" 1
5 1 4 ILE H 1 8 ALA H 3.800 3.000 4.600 2.060 1.459 3.841 1.541 9 12 "[* - ****+*** **]" 1
6 1 7 CYS HA 1 8 ALA H 3.200 2.600 3.800 3.435 3.090 3.571 . 0 0 "[ . 1 .]" 1
7 1 7 CYS HB3 1 8 ALA H 3.900 3.100 4.700 3.952 3.157 4.375 . 0 0 "[ . 1 .]" 1
stop_
save_
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