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 |
|
|
641976 |
6qyt   |
34371 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6qyt
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 18
_Distance_constraint_stats_list.Viol_count 67
_Distance_constraint_stats_list.Viol_total 144.668
_Distance_constraint_stats_list.Viol_max 0.657
_Distance_constraint_stats_list.Viol_rms 0.1207
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0357
_Distance_constraint_stats_list.Viol_average_violations_only 0.1439
_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 DAL 0.772 0.089 6 0 "[ . 1 .]"
1 2 LEU 0.588 0.084 13 0 "[ . 1 .]"
1 3 SER 1.412 0.307 14 0 "[ . 1 .]"
1 4 LEU 8.198 0.657 4 9 "[ **+*** *1 * -]"
1 5 CYS 7.484 0.657 4 9 "[ **+*** *1 * -]"
1 6 ALA 0.835 0.307 14 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 1 DAL HA 1 4 LEU QB 4.400 3.500 5.300 4.187 3.782 4.443 . 0 0 "[ . 1 .]" 1
2 1 1 DAL HB1 1 2 LEU H 3.200 2.600 3.800 3.340 2.572 3.863 0.063 10 0 "[ . 1 .]" 1
3 1 1 DAL HB1 1 4 LEU H 4.200 3.400 5.000 5.007 4.872 5.089 0.089 6 0 "[ . 1 .]" 1
4 1 2 LEU H 1 3 SER H 3.600 2.900 4.300 3.105 2.887 3.586 0.013 7 0 "[ . 1 .]" 1
5 1 2 LEU H 1 5 CYS H 4.400 3.500 5.300 4.273 4.167 4.700 . 0 0 "[ . 1 .]" 1
6 1 2 LEU HA 1 3 SER H 3.700 3.000 4.400 3.534 3.492 3.578 . 0 0 "[ . 1 .]" 1
7 1 2 LEU HB2 1 3 SER H 3.200 2.600 3.600 3.106 2.535 3.550 0.065 13 0 "[ . 1 .]" 1
8 1 2 LEU HB3 1 3 SER H 3.000 2.400 3.500 2.966 2.316 3.510 0.084 13 0 "[ . 1 .]" 1
9 1 2 LEU HB3 1 3 SER HA 4.400 3.500 5.300 4.071 3.951 4.378 . 0 0 "[ . 1 .]" 1
10 1 2 LEU MD1 1 3 SER H 4.300 3.400 5.200 4.097 3.691 4.322 . 0 0 "[ . 1 .]" 1
11 1 3 SER H 1 4 LEU H 3.000 2.400 3.600 2.380 2.314 2.449 0.086 13 0 "[ . 1 .]" 1
12 1 3 SER H 1 5 CYS H 3.300 2.600 4.000 3.768 3.562 4.012 0.012 3 0 "[ . 1 .]" 1
13 1 3 SER HA 1 4 LEU H 3.500 2.900 4.200 3.560 3.438 3.596 . 0 0 "[ . 1 .]" 1
14 1 3 SER HA 1 6 ALA MB 4.200 3.400 5.000 3.537 3.093 4.050 0.307 14 0 "[ . 1 .]" 1
15 1 3 SER HB2 1 4 LEU H 3.700 3.000 4.400 3.825 3.140 4.320 . 0 0 "[ . 1 .]" 1
16 1 4 LEU H 1 5 CYS H 3.000 2.400 3.600 2.440 2.375 2.693 0.025 1 0 "[ . 1 .]" 1
17 1 4 LEU HA 1 5 CYS H 3.100 2.500 3.700 3.543 3.313 3.570 . 0 0 "[ . 1 .]" 1
18 1 4 LEU QB 1 5 CYS H 3.900 3.100 4.700 2.626 2.443 3.376 0.657 4 9 "[ **+*** *1 * -]" 1
stop_
save_
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