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 |
|
|
607316 |
2n6n   |
25774 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n6n
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 12
_Distance_constraint_stats_list.Viol_count 237
_Distance_constraint_stats_list.Viol_total 1162.132
_Distance_constraint_stats_list.Viol_max 0.601
_Distance_constraint_stats_list.Viol_rms 0.2180
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2421
_Distance_constraint_stats_list.Viol_average_violations_only 0.2452
_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 3 CYS 8.947 0.588 12 1 "[ . 1 + . 2]"
1 10 CYS 23.983 0.601 15 20 [**************+*-***]
1 15 CYS 7.555 0.352 8 0 "[ . 1 . 2]"
1 16 CYS 8.947 0.588 12 1 "[ . 1 + . 2]"
1 21 CYS 23.983 0.601 15 20 [**************+*-***]
1 23 CYS 17.621 0.600 16 12 "[*** * * -* **.+ **]"
1 28 CYS 17.621 0.600 16 12 "[*** * * -* **.+ **]"
1 30 CYS 7.555 0.352 8 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 3 CYS CB 1 16 CYS SG . . 2.900 3.062 2.953 3.217 0.317 15 0 "[ . 1 . 2]" 1
2 1 3 CYS SG 1 16 CYS CB . . 2.900 3.150 3.008 3.488 0.588 12 1 "[ . 1 + . 2]" 1
3 1 3 CYS SG 1 16 CYS SG . . 1.960 1.996 1.960 2.088 0.128 16 0 "[ . 1 . 2]" 1
4 1 10 CYS CB 1 21 CYS SG . . 2.900 3.496 3.483 3.500 0.600 9 20 [********+*******-***] 1
5 1 10 CYS SG 1 21 CYS CB . . 2.900 3.489 3.465 3.501 0.601 15 20 [**************+*-***] 1
6 1 10 CYS SG 1 21 CYS SG . . 1.960 1.974 1.959 2.003 0.043 4 0 "[ . 1 . 2]" 1
7 1 15 CYS CB 1 30 CYS SG . . 2.900 3.186 3.012 3.252 0.352 8 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 30 CYS CB . . 2.900 2.909 2.899 2.934 0.034 2 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 30 CYS SG . . 1.960 2.043 1.970 2.098 0.138 11 0 "[ . 1 . 2]" 1
10 1 23 CYS CB 1 28 CYS SG . . 2.900 3.398 3.177 3.500 0.600 16 12 "[*** * * -* **.+ **]" 1
11 1 23 CYS SG 1 28 CYS CB . . 2.900 3.153 2.966 3.471 0.571 14 1 "[ . 1 +. 2]" 1
12 1 23 CYS SG 1 28 CYS SG . . 1.960 2.090 2.045 2.101 0.141 18 0 "[ . 1 . 2]" 1
stop_
save_
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