NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
654223 |
7jhf   |
30778 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_7jhf
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 3
_Distance_constraint_stats_list.Viol_total 10.009
_Distance_constraint_stats_list.Viol_max 0.251
_Distance_constraint_stats_list.Viol_rms 0.0127
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0006
_Distance_constraint_stats_list.Viol_average_violations_only 0.1668
_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 4 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ILE 0.500 0.251 20 0 "[ . 1 . 2]"
1 6 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 LEU 0.000 0.000 18 0 "[ . 1 . 2]"
1 10 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
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 4 THR HB 1 5 ILE H . . 4.310 3.199 2.384 4.024 . 0 0 "[ . 1 . 2]" 1
2 1 4 THR H 1 4 THR HB . . 4.000 3.234 2.578 3.622 . 0 0 "[ . 1 . 2]" 1
3 1 8 PHE H 1 8 PHE HB2 . . 3.560 2.388 2.094 2.590 . 0 0 "[ . 1 . 2]" 1
4 1 8 PHE H 1 8 PHE HB3 . . 3.560 2.767 2.474 3.500 . 0 0 "[ . 1 . 2]" 1
5 1 5 ILE H 1 5 ILE HB . . 3.350 2.693 2.512 3.601 0.251 20 0 "[ . 1 . 2]" 1
6 1 5 ILE HB 1 6 LEU H . . 4.070 2.654 2.209 3.664 . 0 0 "[ . 1 . 2]" 1
7 1 6 LEU HB2 1 7 GLY H . . 4.430 2.927 2.243 3.892 . 0 0 "[ . 1 . 2]" 1
8 1 12 LEU H 1 12 LEU HG . . 3.620 2.793 1.991 3.493 . 0 0 "[ . 1 . 2]" 1
9 1 5 ILE H 1 5 ILE HG12 . . 4.190 2.771 1.941 3.888 . 0 0 "[ . 1 . 2]" 1
10 1 6 LEU HB3 1 7 GLY H . . 4.430 2.883 2.301 3.464 . 0 0 "[ . 1 . 2]" 1
11 1 5 ILE H 1 5 ILE HG13 . . 4.190 2.663 1.950 3.550 . 0 0 "[ . 1 . 2]" 1
12 1 4 THR H 1 4 THR MG . . 4.040 2.777 1.948 3.765 . 0 0 "[ . 1 . 2]" 1
13 1 5 ILE H 1 5 ILE MG . . 4.110 3.641 2.530 3.772 . 0 0 "[ . 1 . 2]" 1
14 1 5 ILE MG 1 6 LEU H . . 4.380 3.526 3.227 4.092 . 0 0 "[ . 1 . 2]" 1
15 1 8 PHE H 1 9 LEU H . . 3.870 2.761 2.598 2.896 . 0 0 "[ . 1 . 2]" 1
16 1 10 LYS H 1 11 GLY H . . 3.930 2.625 2.415 2.774 . 0 0 "[ . 1 . 2]" 1
17 1 4 THR HA 1 4 THR MG . . 3.310 2.343 2.060 3.202 . 0 0 "[ . 1 . 2]" 1
18 1 12 LEU HA 1 12 LEU HG . . 4.010 3.120 2.583 3.700 . 0 0 "[ . 1 . 2]" 1
19 1 12 LEU HA 1 12 LEU MD1 . . 4.580 3.825 3.513 4.114 . 0 0 "[ . 1 . 2]" 1
20 1 12 LEU HA 1 12 LEU MD2 . . 4.580 2.894 2.042 4.062 . 0 0 "[ . 1 . 2]" 1
21 1 6 LEU HA 1 6 LEU HG . . 3.860 2.727 2.211 3.689 . 0 0 "[ . 1 . 2]" 1
22 1 6 LEU HA 1 6 LEU MD1 . . 3.830 3.134 2.005 3.826 . 0 0 "[ . 1 . 2]" 1
23 1 6 LEU HA 1 6 LEU MD2 . . 3.830 3.026 2.197 3.826 . 0 0 "[ . 1 . 2]" 1
24 1 5 ILE HA 1 5 ILE MG . . 3.580 2.282 2.106 2.379 . 0 0 "[ . 1 . 2]" 1
25 1 9 LEU HA 1 9 LEU HG . . 3.670 3.104 2.245 3.670 0.000 18 0 "[ . 1 . 2]" 1
26 1 5 ILE HA 1 8 PHE HB2 . . 4.040 3.335 2.520 3.878 . 0 0 "[ . 1 . 2]" 1
27 1 5 ILE HA 1 8 PHE HB3 . . 4.040 3.266 2.534 4.029 . 0 0 "[ . 1 . 2]" 1
28 1 5 ILE H 1 5 ILE QG . . 3.620 2.015 1.910 2.924 . 0 0 "[ . 1 . 2]" 1
29 1 6 LEU H 1 6 LEU QB . . 3.220 2.198 2.065 2.441 . 0 0 "[ . 1 . 2]" 1
30 1 6 LEU HA 1 6 LEU QD . . 3.080 2.517 1.988 3.080 . 0 0 "[ . 1 . 2]" 1
31 1 6 LEU QD 1 7 GLY QA . . 4.470 4.153 2.723 4.469 . 0 0 "[ . 1 . 2]" 1
32 1 8 PHE QB 1 9 LEU H . . 4.000 2.553 2.247 2.700 . 0 0 "[ . 1 . 2]" 1
33 1 9 LEU H 1 9 LEU QB . . 3.060 2.263 2.137 2.594 . 0 0 "[ . 1 . 2]" 1
34 1 9 LEU HA 1 9 LEU QD . . 3.020 2.209 1.951 2.917 . 0 0 "[ . 1 . 2]" 1
35 1 9 LEU QB 1 10 LYS H . . 4.030 2.435 2.238 2.637 . 0 0 "[ . 1 . 2]" 1
36 1 10 LYS H 1 10 LYS QB . . 3.070 2.279 2.153 2.635 . 0 0 "[ . 1 . 2]" 1
37 1 10 LYS QB 1 11 GLY H . . 3.960 2.845 2.630 3.468 . 0 0 "[ . 1 . 2]" 1
38 1 12 LEU H 1 12 LEU QB . . 3.280 2.710 2.206 3.227 . 0 0 "[ . 1 . 2]" 1
39 1 12 LEU HA 1 12 LEU QD . . 3.490 2.696 2.035 3.411 . 0 0 "[ . 1 . 2]" 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 5
_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 3 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
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 3 GLY O 1 7 GLY H . . 2.000 1.914 1.808 1.993 . 0 0 "[ . 1 . 2]" 2
2 1 3 GLY O 1 7 GLY N . . 3.000 2.873 2.769 2.961 . 0 0 "[ . 1 . 2]" 2
3 1 4 THR O 1 8 PHE H . . 2.000 1.922 1.802 1.990 . 0 0 "[ . 1 . 2]" 2
4 1 4 THR O 1 8 PHE N . . 3.000 2.828 2.754 2.949 . 0 0 "[ . 1 . 2]" 2
5 1 7 GLY O 1 11 GLY H . . 2.000 1.906 1.818 1.992 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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