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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614631 |
1tkq   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1tkq
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 18
_Distance_constraint_stats_list.Viol_count 18
_Distance_constraint_stats_list.Viol_total 13.859
_Distance_constraint_stats_list.Viol_max 1.546
_Distance_constraint_stats_list.Viol_rms 0.3474
_Distance_constraint_stats_list.Viol_average_all_restraints 0.7699
_Distance_constraint_stats_list.Viol_average_violations_only 0.7699
_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 ALA 2.698 1.546 1 1 [+]
1 3 VAL 2.345 1.375 1 1 [+]
1 5 TRP 0.708 0.708 1 1 [+]
1 7 TRP 2.698 1.546 1 1 [+]
1 9 TRP 1.981 1.375 1 1 [+]
1 11 TRP 0.708 0.708 1 1 [+]
2 1 VAL 2.765 1.214 1 1 [+]
2 2 GLY 1.089 0.596 1 1 [+]
2 3 ALA 1.840 0.759 1 1 [+]
2 5 ALA 2.274 0.833 1 1 [+]
2 7 VAL 2.236 1.214 1 1 [+]
2 9 TRP 1.575 0.817 1 1 [+]
2 11 TRP 1.519 0.833 1 1 [+]
2 15 TRP 0.817 0.817 1 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 ALA HA 1 7 TRP H . . 1.800 2.952 2.952 2.952 1.152 1 1 [+] 1
2 1 1 ALA HA 1 7 TRP QB . . 1.800 3.346 3.346 3.346 1.546 1 1 [+] 1
3 1 3 VAL HA 1 3 VAL QG . . 1.800 2.164 2.164 2.164 0.364 1 0 "[ ]" 1
4 1 3 VAL HA 1 9 TRP H . . 1.800 2.406 2.406 2.406 0.606 1 1 [+] 1
5 1 3 VAL HA 1 9 TRP QB . . 1.800 3.175 3.175 3.175 1.375 1 1 [+] 1
6 1 5 TRP HA 1 11 TRP H . . 1.800 2.508 2.508 2.508 0.708 1 1 [+] 1
7 2 1 VAL HA 2 1 VAL QG . . 1.800 2.146 2.146 2.146 0.346 1 0 "[ ]" 1
8 2 1 VAL HA 2 2 GLY H . . 1.800 2.396 2.396 2.396 0.596 1 1 [+] 1
9 2 1 VAL HA 2 7 VAL H . . 1.800 3.014 3.014 3.014 1.214 1 1 [+] 1
10 2 1 VAL HA 2 7 VAL HB . . 1.800 2.409 2.409 2.409 0.609 1 1 [+] 1
11 2 2 GLY QA 2 3 ALA H . . 1.800 2.293 2.293 2.293 0.493 1 0 "[ ]" 1
12 2 3 ALA H 2 3 ALA MB . . 1.800 2.388 2.388 2.388 0.588 1 1 [+] 1
13 2 3 ALA HA 2 9 TRP H . . 1.800 2.559 2.559 2.559 0.759 1 1 [+] 1
14 2 5 ALA H 2 5 ALA MB . . 1.800 2.554 2.554 2.554 0.754 1 1 [+] 1
15 2 5 ALA HA 2 11 TRP H . . 1.800 2.633 2.633 2.633 0.833 1 1 [+] 1
16 2 5 ALA HA 2 11 TRP QB . . 1.800 2.487 2.487 2.487 0.687 1 1 [+] 1
17 2 7 VAL HA 2 7 VAL QG . . 1.800 2.213 2.213 2.213 0.413 1 0 "[ ]" 1
18 2 9 TRP HA 2 15 TRP H . . 1.800 2.617 2.617 2.617 0.817 1 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 11
_Distance_constraint_stats_list.Viol_count 7
_Distance_constraint_stats_list.Viol_total 2.118
_Distance_constraint_stats_list.Viol_max 0.861
_Distance_constraint_stats_list.Viol_rms 0.2732
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1925
_Distance_constraint_stats_list.Viol_average_violations_only 0.3026
_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 ALA 1.647 0.861 1 1 [+]
1 3 VAL 0.214 0.165 1 0 "[ ]"
1 5 TRP 0.257 0.133 1 0 "[ ]"
2 1 VAL 0.257 0.133 1 0 "[ ]"
2 2 GLY 0.000 0.000 . 0 "[ ]"
2 3 ALA 0.214 0.165 1 0 "[ ]"
2 5 ALA 1.647 0.861 1 1 [+]
2 7 VAL 0.000 0.000 . 0 "[ ]"
2 9 TRP 0.000 0.000 . 0 "[ ]"
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 ALA O 2 5 ALA H . . 1.800 2.242 2.242 2.242 0.442 1 0 "[ ]" 2
2 1 1 ALA O 2 5 ALA N . . 2.800 3.144 3.144 3.144 0.344 1 0 "[ ]" 2
3 2 2 GLY O 2 9 TRP H . . 1.800 1.797 1.797 1.797 . 0 0 "[ ]" 2
4 2 2 GLY O 2 9 TRP N . . 2.800 2.758 2.758 2.758 . 0 0 "[ ]" 2
5 1 1 ALA N 2 5 ALA O . . 2.800 3.661 3.661 3.661 0.861 1 1 [+] 2
6 2 2 GLY H 2 7 VAL O . . 1.800 1.726 1.726 1.726 . 0 0 "[ ]" 2
7 2 2 GLY N 2 7 VAL O . . 2.800 2.652 2.652 2.652 . 0 0 "[ ]" 2
8 1 3 VAL H 2 3 ALA O . . 1.800 1.965 1.965 1.965 0.165 1 0 "[ ]" 2
9 1 3 VAL N 2 3 ALA O . . 2.800 2.849 2.849 2.849 0.049 1 0 "[ ]" 2
10 1 5 TRP H 2 1 VAL O . . 1.800 1.933 1.933 1.933 0.133 1 0 "[ ]" 2
11 1 5 TRP N 2 1 VAL O . . 2.800 2.923 2.923 2.923 0.123 1 0 "[ ]" 2
stop_
save_
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