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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380614 |
1ikd   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ikd
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 19
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 G 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 2 G 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 3 G 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 4 G 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 5 C 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 6 U 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 7 C 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 12 G 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 13 A 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 14 G 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 15 C 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 16 U 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 17 C 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 18 C 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
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 G N1 1 18 C N3 2.900 2.650 3.250 2.825 2.728 2.877 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 1 G N2 1 18 C O2 2.950 2.640 3.170 2.808 2.677 2.924 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 1 G O6 1 18 C N4 2.950 2.640 3.170 2.772 2.675 2.869 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 2 G N1 1 17 C N3 2.900 2.650 3.250 2.870 2.807 2.950 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 2 G N2 1 17 C O2 2.950 2.640 3.170 2.812 2.693 2.927 . 0 0 "[ . 1 . 2 . 3]" 1
6 1 2 G O6 1 17 C N4 2.950 2.640 3.170 2.907 2.754 3.109 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 3 G N1 1 16 U O2 2.950 2.640 3.170 2.793 2.677 2.919 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 3 G O6 1 16 U N3 2.950 2.640 3.170 2.909 2.693 3.130 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 4 G N1 1 15 C N3 2.900 2.650 3.250 2.798 2.725 2.900 . 0 0 "[ . 1 . 2 . 3]" 1
10 1 4 G N2 1 15 C O2 2.950 2.640 3.170 2.766 2.670 2.864 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 4 G O6 1 15 C N4 2.950 2.640 3.170 2.753 2.663 2.893 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 5 C N3 1 14 G N1 2.900 2.650 3.250 2.855 2.777 2.937 . 0 0 "[ . 1 . 2 . 3]" 1
13 1 5 C N4 1 14 G O6 2.950 2.640 3.170 2.871 2.747 3.078 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 5 C O2 1 14 G N2 2.950 2.640 3.170 2.755 2.683 2.855 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 6 U N3 1 13 A N1 2.900 2.650 3.250 2.715 2.670 2.857 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 6 U O4 1 13 A N6 2.950 2.640 3.170 2.840 2.783 2.913 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 7 C N3 1 12 G N1 2.900 2.650 3.250 2.832 2.726 2.922 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 7 C N4 1 12 G O6 2.950 2.640 3.170 2.757 2.661 2.879 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 7 C O2 1 12 G N2 2.950 2.640 3.170 2.828 2.686 2.925 . 0 0 "[ . 1 . 2 . 3]" 1
stop_
save_
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