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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383290 |
1jy9   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1jy9
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 39
_Distance_constraint_stats_list.Viol_count 17
_Distance_constraint_stats_list.Viol_total 8.721
_Distance_constraint_stats_list.Viol_max 1.342
_Distance_constraint_stats_list.Viol_rms 0.3863
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2236
_Distance_constraint_stats_list.Viol_average_violations_only 0.5130
_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 THR 0.000 0.000 . 0 "[ ]"
1 4 THR 0.215 0.215 1 0 "[ ]"
1 5 ARG 3.097 1.225 1 1 [+]
1 6 TYR 1.962 0.802 1 1 [+]
1 7 VAL 1.169 0.562 1 1 [+]
1 8 GLU 0.000 0.000 . 0 "[ ]"
1 9 VAL 2.493 1.342 1 1 [+]
1 10 DPR 0.023 0.023 1 0 "[ ]"
1 11 GLY 0.000 0.000 . 0 "[ ]"
1 12 LYS 2.457 1.342 1 1 [+]
1 13 LYS 1.318 0.802 1 1 [+]
1 14 ILE 1.169 0.562 1 1 [+]
1 15 LEU 0.443 0.443 1 0 "[ ]"
1 16 GLN 3.097 1.225 1 1 [+]
1 19 THR 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 2 THR HA 1 19 THR HA . . 4.000 3.507 3.507 3.507 . 0 0 "[ ]" 1
2 1 4 THR HB 1 15 LEU QD . . 5.000 3.853 3.853 3.853 . 0 0 "[ ]" 1
3 1 4 THR MG 1 6 TYR QD . . 4.000 4.215 4.215 4.215 0.215 1 0 "[ ]" 1
4 1 4 THR MG 1 15 LEU QD . . 4.000 1.716 1.716 1.716 . 0 0 "[ ]" 1
5 1 5 ARG H 1 16 GLN H . . 3.000 3.008 3.008 3.008 0.008 1 0 "[ ]" 1
6 1 5 ARG H 1 16 GLN O . . 2.000 3.225 3.225 3.225 1.225 1 1 [+] 1
7 1 5 ARG N 1 16 GLN O . . 3.000 4.059 4.059 4.059 1.059 1 1 [+] 1
8 1 5 ARG O 1 16 GLN H . . 2.000 2.479 2.479 2.479 0.479 1 0 "[ ]" 1
9 1 5 ARG O 1 16 GLN N . . 3.000 3.326 3.326 3.326 0.326 1 0 "[ ]" 1
10 1 6 TYR HA 1 15 LEU HA . . 3.000 2.743 2.743 2.743 . 0 0 "[ ]" 1
11 1 6 TYR HB2 1 13 LYS QD . . 4.000 4.223 4.223 4.223 0.223 1 0 "[ ]" 1
12 1 6 TYR HB3 1 13 LYS QD . . 4.000 2.924 2.924 2.924 . 0 0 "[ ]" 1
13 1 6 TYR QD 1 13 LYS QB . . 4.000 2.566 2.566 2.566 . 0 0 "[ ]" 1
14 1 6 TYR QD 1 13 LYS QD . . 3.000 2.590 2.590 2.590 . 0 0 "[ ]" 1
15 1 6 TYR QD 1 13 LYS QG . . 3.000 3.802 3.802 3.802 0.802 1 1 [+] 1
16 1 6 TYR QD 1 14 ILE QG . . 5.000 4.964 4.964 4.964 . 0 0 "[ ]" 1
17 1 6 TYR QD 1 15 LEU HA . . 3.000 3.443 3.443 3.443 0.443 1 0 "[ ]" 1
18 1 6 TYR QD 1 15 LEU QB . . 4.000 3.760 3.760 3.760 . 0 0 "[ ]" 1
19 1 6 TYR QD 1 15 LEU QD . . 5.000 2.936 2.936 2.936 . 0 0 "[ ]" 1
20 1 6 TYR QD 1 15 LEU HG . . 6.000 5.401 5.401 5.401 . 0 0 "[ ]" 1
21 1 6 TYR QE 1 13 LYS QB . . 5.000 4.378 4.378 4.378 . 0 0 "[ ]" 1
22 1 6 TYR QE 1 13 LYS QG . . 4.000 4.279 4.279 4.279 0.279 1 0 "[ ]" 1
23 1 6 TYR QE 1 15 LEU HA . . 5.000 3.871 3.871 3.871 . 0 0 "[ ]" 1
24 1 6 TYR QE 1 15 LEU QB . . 3.000 2.597 2.597 2.597 . 0 0 "[ ]" 1
25 1 6 TYR QE 1 15 LEU QD . . 3.000 2.594 2.594 2.594 . 0 0 "[ ]" 1
26 1 7 VAL H 1 14 ILE H . . 4.000 3.525 3.525 3.525 . 0 0 "[ ]" 1
27 1 7 VAL H 1 14 ILE O . . 2.000 2.562 2.562 2.562 0.562 1 1 [+] 1
28 1 7 VAL N 1 14 ILE O . . 3.000 3.180 3.180 3.180 0.180 1 0 "[ ]" 1
29 1 7 VAL O 1 14 ILE H . . 2.000 2.427 2.427 2.427 0.427 1 0 "[ ]" 1
30 1 7 VAL O 1 14 ILE N . . 3.000 2.953 2.953 2.953 . 0 0 "[ ]" 1
31 1 8 GLU HA 1 13 LYS HA . . 3.000 1.996 1.996 1.996 . 0 0 "[ ]" 1
32 1 9 VAL H 1 12 LYS O . . 2.000 3.342 3.342 3.342 1.342 1 1 [+] 1
33 1 9 VAL H 1 13 LYS H . . 3.000 3.013 3.013 3.013 0.013 1 0 "[ ]" 1
34 1 9 VAL QG 1 10 DPR HA . . 3.000 3.023 3.023 3.023 0.023 1 0 "[ ]" 1
35 1 9 VAL QG 1 10 DPR HB2 . . 5.000 4.509 4.509 4.509 . 0 0 "[ ]" 1
36 1 9 VAL N 1 12 LYS O . . 3.000 4.115 4.115 4.115 1.115 1 1 [+] 1
37 1 9 VAL O 1 12 LYS H . . 2.000 1.718 1.718 1.718 . 0 0 "[ ]" 1
38 1 9 VAL O 1 12 LYS N . . 3.000 2.489 2.489 2.489 . 0 0 "[ ]" 1
39 1 11 GLY H 1 12 LYS H . . 3.000 2.759 2.759 2.759 . 0 0 "[ ]" 1
stop_
save_
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