NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
568313 |
2m6h   |
19133 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m6h
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 20
_Distance_constraint_stats_list.Viol_total 0.803
_Distance_constraint_stats_list.Viol_max 0.016
_Distance_constraint_stats_list.Viol_rms 0.0030
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0020
_Distance_constraint_stats_list.Viol_average_violations_only 0.0040
_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 0.080 0.016 10 0 "[ . 1]"
1 8 CYS 0.080 0.016 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 1.977 1.961 2.116 0.016 10 0 "[ . 1]" 1
2 1 2 CYS SG 1 8 CYS CB . . 3.100 3.105 3.104 3.105 0.005 1 0 "[ . 1]" 1
3 1 2 CYS CB 1 8 CYS SG . . 3.100 3.099 3.072 3.103 0.003 8 0 "[ . 1]" 1
4 1 2 CYS CB 1 8 CYS CB . . 4.250 3.844 3.619 3.871 . 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 17
_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 1 GLY 0.000 0.000 . 0 "[ . 1]"
1 2 CYS 0.000 0.000 . 0 "[ . 1]"
1 3 PRO 0.000 0.000 . 0 "[ . 1]"
1 4 DTR 0.000 0.000 . 0 "[ . 1]"
1 5 ASP 0.000 0.000 . 0 "[ . 1]"
1 6 PRO 0.000 0.000 . 0 "[ . 1]"
1 7 TRP 0.000 0.000 . 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 QA 1 2 CYS H . . 2.500 2.206 2.153 2.270 . 0 0 "[ . 1]" 2
2 1 2 CYS H 1 2 CYS QB . . 3.500 2.641 2.481 2.660 . 0 0 "[ . 1]" 2
3 1 2 CYS HA 1 3 PRO QD . . 2.500 2.101 2.100 2.105 . 0 0 "[ . 1]" 2
4 1 2 CYS H 1 6 PRO HA . . 3.500 2.712 2.686 2.915 . 0 0 "[ . 1]" 2
5 1 3 PRO HA 1 4 DTR H . . 2.500 2.260 2.259 2.266 . 0 0 "[ . 1]" 2
6 1 4 DTR H 1 4 DTR HA . . 3.500 2.929 2.928 2.929 . 0 0 "[ . 1]" 2
7 1 4 DTR H 1 5 ASP H . . 5.000 2.603 2.602 2.604 . 0 0 "[ . 1]" 2
8 1 3 PRO HA 1 4 DTR HD1 . . 5.000 4.111 3.465 4.894 . 0 0 "[ . 1]" 2
9 1 4 DTR HA 1 5 ASP H . . 3.000 2.954 2.953 2.957 . 0 0 "[ . 1]" 2
10 1 5 ASP HA 1 6 PRO QD . . 2.500 1.973 1.954 1.976 . 0 0 "[ . 1]" 2
11 1 6 PRO HA 1 7 TRP H . . 3.500 3.387 3.384 3.388 . 0 0 "[ . 1]" 2
12 1 6 PRO QD 1 7 TRP H . . 3.500 2.777 2.776 2.782 . 0 0 "[ . 1]" 2
13 1 6 PRO QG 1 7 TRP H . . 5.000 2.986 2.984 2.998 . 0 0 "[ . 1]" 2
14 1 7 TRP HA 1 7 TRP HE3 . . 3.500 2.572 2.196 3.079 . 0 0 "[ . 1]" 2
15 1 7 TRP HA 1 8 CYS H . . 5.000 3.110 3.096 3.232 . 0 0 "[ . 1]" 2
16 1 7 TRP H 1 8 CYS H . . 2.500 2.381 2.371 2.466 . 0 0 "[ . 1]" 2
17 1 8 CYS H 1 8 CYS QB . . 3.500 2.357 2.048 2.393 . 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 6
_Distance_constraint_stats_list.Viol_count 30
_Distance_constraint_stats_list.Viol_total 28.492
_Distance_constraint_stats_list.Viol_max 0.184
_Distance_constraint_stats_list.Viol_rms 0.0651
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0475
_Distance_constraint_stats_list.Viol_average_violations_only 0.0950
_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 2.612 0.184 10 0 "[ . 1]"
1 5 ASP 2.849 0.184 10 0 "[ . 1]"
1 8 CYS 0.238 0.045 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 N 1 5 ASP O . . 3.200 3.131 3.084 3.137 . 0 0 "[ . 1]" 3
2 1 2 CYS H 1 5 ASP O . . 2.200 2.290 2.240 2.296 0.096 6 0 "[ . 1]" 3
3 1 5 ASP O 1 8 CYS H . . 2.200 2.224 2.221 2.245 0.045 10 0 "[ . 1]" 3
4 1 5 ASP O 1 8 CYS N . . 3.200 3.131 3.128 3.153 . 0 0 "[ . 1]" 3
5 1 2 CYS O 1 5 ASP H . . 2.200 2.371 2.369 2.384 0.184 10 0 "[ . 1]" 3
6 1 2 CYS O 1 5 ASP N . . 3.200 3.099 3.097 3.101 . 0 0 "[ . 1]" 3
stop_
save_
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