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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641908 |
6qtf   |
34363 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6qtf
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 10
_Distance_constraint_stats_list.Viol_count 75
_Distance_constraint_stats_list.Viol_total 167.137
_Distance_constraint_stats_list.Viol_max 0.314
_Distance_constraint_stats_list.Viol_rms 0.0970
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0743
_Distance_constraint_stats_list.Viol_average_violations_only 0.1486
_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 2 LEU 2.878 0.134 15 0 "[ . 1 .]"
1 3 GLY 6.091 0.314 10 0 "[ . 1 .]"
1 4 ALA 8.265 0.314 10 0 "[ . 1 .]"
1 5 THR 5.052 0.214 11 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 2 LEU H 1 5 THR H 3.800 3.000 4.600 4.674 4.633 4.717 0.117 6 0 "[ . 1 .]" 1
2 1 2 LEU HA 1 3 GLY H 3.300 2.600 4.000 2.483 2.466 2.502 0.134 15 0 "[ . 1 .]" 1
3 1 2 LEU HA 1 3 GLY HA3 4.400 3.500 5.300 4.419 4.413 4.425 . 0 0 "[ . 1 .]" 1
4 1 2 LEU HA 1 4 ALA H 4.300 3.400 5.200 3.884 3.863 3.917 . 0 0 "[ . 1 .]" 1
5 1 2 LEU QB 1 3 GLY H 4.300 3.400 5.200 3.944 3.902 4.036 . 0 0 "[ . 1 .]" 1
6 1 3 GLY H 1 4 ALA H 3.200 2.600 3.800 2.675 2.613 2.725 . 0 0 "[ . 1 .]" 1
7 1 3 GLY HA2 1 4 ALA H 4.100 3.300 4.900 3.472 3.457 3.495 . 0 0 "[ . 1 .]" 1
8 1 3 GLY HA3 1 4 ALA H 4.300 3.400 5.200 3.111 3.086 3.125 0.314 10 0 "[ . 1 .]" 1
9 1 4 ALA H 1 5 THR H 3.600 3.000 4.300 2.796 2.786 2.805 0.214 11 0 "[ . 1 .]" 1
10 1 4 ALA HA 1 5 THR H 2.900 2.300 3.500 3.559 3.550 3.570 0.070 15 0 "[ . 1 .]" 1
stop_
save_
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