NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
568199 |
2m6f   |
19131 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m6f
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 4
_Distance_constraint_stats_list.Viol_count 10
_Distance_constraint_stats_list.Viol_total 6.514
_Distance_constraint_stats_list.Viol_max 0.075
_Distance_constraint_stats_list.Viol_rms 0.0289
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0163
_Distance_constraint_stats_list.Viol_average_violations_only 0.0651
_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 CYS 0.651 0.075 10 0 "[ . 1]"
1 8 CYS 0.651 0.075 10 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 CYS SG 1 8 CYS SG . . 2.100 2.165 2.159 2.175 0.075 10 0 "[ . 1]" 1
2 1 2 CYS SG 1 8 CYS CB . . 3.100 2.987 2.827 3.063 . 0 0 "[ . 1]" 1
3 1 2 CYS CB 1 8 CYS SG . . 3.100 2.858 2.815 2.951 . 0 0 "[ . 1]" 1
4 1 2 CYS CB 1 8 CYS CB . . 4.500 3.468 3.310 3.832 . 0 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 34
_Distance_constraint_stats_list.Viol_count 50
_Distance_constraint_stats_list.Viol_total 25.778
_Distance_constraint_stats_list.Viol_max 0.115
_Distance_constraint_stats_list.Viol_rms 0.0241
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0076
_Distance_constraint_stats_list.Viol_average_violations_only 0.0516
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 GLY 0.000 0.000 . 0 "[ . 1]"
1 2 CYS 0.908 0.099 10 0 "[ . 1]"
1 3 VAL 1.308 0.112 6 0 "[ . 1]"
1 5 TYR 0.771 0.115 10 0 "[ . 1]"
1 6 PRO 0.486 0.072 9 0 "[ . 1]"
1 7 TRP 0.012 0.005 8 0 "[ . 1]"
1 8 CYS 0.000 0.000 . 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 GLY H1 1 1 GLY QA . . 3.000 2.355 2.193 2.494 . 0 0 "[ . 1]" 2
2 1 1 GLY QA 1 2 CYS H . . 2.400 2.194 2.109 2.323 . 0 0 "[ . 1]" 2
3 1 2 CYS H 1 2 CYS QB . . 3.000 2.521 2.385 2.834 . 0 0 "[ . 1]" 2
4 1 2 CYS H 1 2 CYS HA . . 3.000 2.947 2.945 2.949 . 0 0 "[ . 1]" 2
5 1 2 CYS H 1 3 VAL H . . 4.000 3.717 3.605 3.826 . 0 0 "[ . 1]" 2
6 1 2 CYS HA 1 3 VAL H . . 2.400 2.307 2.233 2.372 . 0 0 "[ . 1]" 2
7 1 2 CYS QB 1 5 TYR QD . . 4.000 2.473 2.359 2.539 . 0 0 "[ . 1]" 2
8 1 2 CYS HA 1 5 TYR QD . . 4.000 3.538 3.500 3.620 . 0 0 "[ . 1]" 2
9 1 2 CYS HA 1 5 TYR QE . . 5.000 5.042 5.017 5.099 0.099 10 0 "[ . 1]" 2
10 1 3 VAL H 1 3 VAL HA . . 3.000 2.777 2.763 2.786 . 0 0 "[ . 1]" 2
11 1 3 VAL H 1 3 VAL HB . . 3.500 3.606 3.604 3.612 0.112 6 0 "[ . 1]" 2
12 1 3 VAL H 1 3 VAL QG . . 3.500 1.939 1.832 1.989 . 0 0 "[ . 1]" 2
13 1 3 VAL HA 1 3 VAL HB . . 2.500 2.525 2.510 2.531 0.031 9 0 "[ . 1]" 2
14 1 3 VAL HA 1 3 VAL QG . . 3.000 2.212 2.121 2.268 . 0 0 "[ . 1]" 2
15 1 5 TYR H 1 5 TYR HA . . 3.000 2.946 2.945 2.946 . 0 0 "[ . 1]" 2
16 1 5 TYR HA 1 5 TYR QD . . 3.000 3.035 2.998 3.115 0.115 10 0 "[ . 1]" 2
17 1 5 TYR H 1 5 TYR QD . . 4.500 2.524 2.327 2.613 . 0 0 "[ . 1]" 2
18 1 5 TYR QB 1 5 TYR QE . . 4.500 3.936 3.935 3.936 . 0 0 "[ . 1]" 2
19 1 5 TYR HA 1 5 TYR QE . . 5.000 4.925 4.915 4.930 . 0 0 "[ . 1]" 2
20 1 2 CYS H 1 6 PRO HA . . 4.500 4.549 4.538 4.572 0.072 9 0 "[ . 1]" 2
21 1 5 TYR HA 1 6 PRO QD . . 2.400 1.982 1.972 2.005 . 0 0 "[ . 1]" 2
22 1 6 PRO HA 1 7 TRP H . . 3.500 3.367 3.360 3.370 . 0 0 "[ . 1]" 2
23 1 6 PRO HA 1 8 CYS H . . 4.000 3.423 3.397 3.436 . 0 0 "[ . 1]" 2
24 1 6 PRO QB 1 7 TRP H . . 4.200 3.619 3.613 3.629 . 0 0 "[ . 1]" 2
25 1 6 PRO QG 1 7 TRP H . . 4.200 3.056 3.045 3.077 . 0 0 "[ . 1]" 2
26 1 6 PRO QB 1 7 TRP HE3 . . 4.500 4.298 4.271 4.315 . 0 0 "[ . 1]" 2
27 1 6 PRO QG 1 7 TRP HE3 . . 4.000 2.470 2.439 2.492 . 0 0 "[ . 1]" 2
28 1 7 TRP H 1 7 TRP HE3 . . 3.000 2.965 2.923 3.005 0.005 8 0 "[ . 1]" 2
29 1 7 TRP HA 1 7 TRP QB . . 2.400 2.184 2.183 2.185 . 0 0 "[ . 1]" 2
30 1 7 TRP H 1 7 TRP HA . . 3.000 2.922 2.920 2.923 . 0 0 "[ . 1]" 2
31 1 7 TRP HA 1 8 CYS H . . 3.000 2.921 2.913 2.939 . 0 0 "[ . 1]" 2
32 1 6 PRO QG 1 7 TRP HZ3 . . 5.000 3.432 3.408 3.470 . 0 0 "[ . 1]" 2
33 1 7 TRP H 1 8 CYS H . . 3.100 2.867 2.846 2.877 . 0 0 "[ . 1]" 2
34 1 8 CYS H 1 8 CYS HA . . 3.000 2.906 2.905 2.907 . 0 0 "[ . 1]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 3
_Distance_constraint_stats_list.Viol_count 10
_Distance_constraint_stats_list.Viol_total 18.421
_Distance_constraint_stats_list.Viol_max 0.188
_Distance_constraint_stats_list.Viol_rms 0.0891
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0614
_Distance_constraint_stats_list.Viol_average_violations_only 0.1842
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 CYS 0.000 0.000 . 0 "[ . 1]"
1 5 TYR 1.842 0.188 7 0 "[ . 1]"
1 8 CYS 1.842 0.188 7 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 5 TYR O 1 8 CYS N . . 3.200 3.384 3.378 3.388 0.188 7 0 "[ . 1]" 3
2 1 2 CYS O 1 5 TYR H . . 2.200 2.057 1.946 2.153 . 0 0 "[ . 1]" 3
3 1 2 CYS O 1 5 TYR N . . 3.200 2.784 2.737 2.846 . 0 0 "[ . 1]" 3
stop_
save_
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