NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
568285 |
2m6e   |
19130 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m6e
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 0.577
_Distance_constraint_stats_list.Viol_max 0.006
_Distance_constraint_stats_list.Viol_rms 0.0026
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0014
_Distance_constraint_stats_list.Viol_average_violations_only 0.0058
_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 0.058 0.006 6 0 "[ . 1]"
1 8 CYS 0.058 0.006 6 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 1.496 1.452 1.558 . 0 0 "[ . 1]" 1
2 1 2 CYS SG 1 8 CYS CB . . 3.100 2.937 2.895 2.994 . 0 0 "[ . 1]" 1
3 1 2 CYS CB 1 8 CYS SG . . 3.100 3.106 3.105 3.106 0.006 6 0 "[ . 1]" 1
4 1 2 CYS CB 1 8 CYS CB . . 4.500 4.479 4.471 4.487 . 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 38
_Distance_constraint_stats_list.Viol_count 37
_Distance_constraint_stats_list.Viol_total 19.213
_Distance_constraint_stats_list.Viol_max 0.103
_Distance_constraint_stats_list.Viol_rms 0.0211
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0051
_Distance_constraint_stats_list.Viol_average_violations_only 0.0519
_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 0.031 0.004 5 0 "[ . 1]"
1 2 CYS 0.000 0.000 . 0 "[ . 1]"
1 3 VAL 0.000 0.000 . 0 "[ . 1]"
1 5 TYR 1.915 0.103 7 0 "[ . 1]"
1 6 PRO 0.890 0.090 9 0 "[ . 1]"
1 7 TRP 0.999 0.103 7 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 2.373 2.197 2.500 . 0 0 "[ . 1]" 2
2 1 1 GLY QA 1 2 CYS H . . 2.400 2.253 2.227 2.282 . 0 0 "[ . 1]" 2
3 1 2 CYS H 1 2 CYS HA . . 3.000 2.880 2.880 2.881 . 0 0 "[ . 1]" 2
4 1 2 CYS HA 1 3 VAL H . . 2.400 2.196 2.195 2.198 . 0 0 "[ . 1]" 2
5 1 2 CYS H 1 2 CYS QB . . 3.500 2.601 2.561 2.625 . 0 0 "[ . 1]" 2
6 1 2 CYS QB 1 3 VAL H . . 3.500 2.965 2.956 2.976 . 0 0 "[ . 1]" 2
7 1 3 VAL H 1 3 VAL HA . . 3.000 2.758 2.757 2.759 . 0 0 "[ . 1]" 2
8 1 3 VAL HA 1 5 TYR H . . 4.500 3.779 3.778 3.781 . 0 0 "[ . 1]" 2
9 1 3 VAL H 1 3 VAL QG . . 3.500 2.067 1.949 2.174 . 0 0 "[ . 1]" 2
10 1 3 VAL H 1 3 VAL HB . . 3.000 2.636 2.606 2.672 . 0 0 "[ . 1]" 2
11 1 3 VAL HA 1 3 VAL QG . . 3.000 2.071 2.046 2.109 . 0 0 "[ . 1]" 2
12 1 5 TYR HA 1 7 TRP H . . 3.000 3.099 3.093 3.103 0.103 7 0 "[ . 1]" 2
13 1 5 TYR H 1 8 CYS HA . . 3.500 3.385 3.338 3.497 . 0 0 "[ . 1]" 2
14 1 5 TYR H 1 8 CYS H . . 5.000 4.660 4.611 4.775 . 0 0 "[ . 1]" 2
15 1 5 TYR HA 1 8 CYS H . . 3.500 3.233 3.172 3.375 . 0 0 "[ . 1]" 2
16 1 5 TYR HA 1 6 PRO HA . . 2.400 2.147 2.145 2.148 . 0 0 "[ . 1]" 2
17 1 5 TYR H 1 5 TYR QB . . 2.500 2.265 2.264 2.267 . 0 0 "[ . 1]" 2
18 1 5 TYR HA 1 5 TYR QB . . 2.500 2.290 2.289 2.291 . 0 0 "[ . 1]" 2
19 1 1 GLY QA 1 5 TYR QD . . 4.000 4.003 4.002 4.004 0.004 5 0 "[ . 1]" 2
20 1 2 CYS H 1 5 TYR QD . . 4.500 4.378 4.371 4.382 . 0 0 "[ . 1]" 2
21 1 5 TYR QD 1 6 PRO QB . . 5.000 3.827 3.825 3.829 . 0 0 "[ . 1]" 2
22 1 5 TYR QD 1 6 PRO HA . . 2.500 2.589 2.588 2.590 0.090 9 0 "[ . 1]" 2
23 1 5 TYR QD 1 6 PRO QD . . 3.500 3.243 3.239 3.247 . 0 0 "[ . 1]" 2
24 1 5 TYR QB 1 5 TYR QD . . 2.500 2.136 2.135 2.136 . 0 0 "[ . 1]" 2
25 1 5 TYR HA 1 5 TYR QD . . 4.000 3.123 3.120 3.125 . 0 0 "[ . 1]" 2
26 1 2 CYS H 1 5 TYR QB . . 3.500 2.995 2.995 2.997 . 0 0 "[ . 1]" 2
27 1 5 TYR QE 1 6 PRO HA . . 4.500 3.543 3.543 3.544 . 0 0 "[ . 1]" 2
28 1 5 TYR QE 1 6 PRO QB . . 5.000 3.629 3.627 3.632 . 0 0 "[ . 1]" 2
29 1 6 PRO HA 1 7 TRP H . . 3.500 3.496 3.495 3.498 . 0 0 "[ . 1]" 2
30 1 6 PRO QD 1 7 TRP H . . 3.500 2.616 2.615 2.617 . 0 0 "[ . 1]" 2
31 1 6 PRO QG 1 7 TRP H . . 4.500 2.511 2.508 2.520 . 0 0 "[ . 1]" 2
32 1 7 TRP H 1 7 TRP HA . . 3.000 2.881 2.880 2.881 . 0 0 "[ . 1]" 2
33 1 7 TRP HA 1 7 TRP HE3 . . 3.000 2.230 1.999 2.768 . 0 0 "[ . 1]" 2
34 1 7 TRP H 1 7 TRP HE3 . . 4.000 3.579 2.595 4.001 0.001 5 0 "[ . 1]" 2
35 1 7 TRP H 1 7 TRP QB . . 3.000 2.434 2.105 2.576 . 0 0 "[ . 1]" 2
36 1 7 TRP HA 1 8 CYS H . . 3.500 2.371 2.332 2.389 . 0 0 "[ . 1]" 2
37 1 7 TRP H 1 8 CYS H . . 4.000 3.892 3.862 3.960 . 0 0 "[ . 1]" 2
38 1 8 CYS H 1 8 CYS HA . . 3.000 2.888 2.880 2.905 . 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 2
_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 .
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 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 2 CYS O 1 5 TYR H . . 2.200 1.870 1.869 1.871 . 0 0 "[ . 1]" 3
2 1 2 CYS O 1 5 TYR N . . 3.200 2.836 2.835 2.837 . 0 0 "[ . 1]" 3
stop_
save_
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