NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
654171 |
7jgx   |
30775 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_7jgx
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 35
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 2.468
_Distance_constraint_stats_list.Viol_max 0.062
_Distance_constraint_stats_list.Viol_rms 0.0033
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0617
_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 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ALA 0.123 0.062 19 0 "[ . 1 . 2]"
1 13 LEU 0.123 0.062 19 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 12 ALA HA 1 13 LEU H . . 3.450 2.495 2.145 3.512 0.062 19 0 "[ . 1 . 2]" 1
2 1 11 VAL HB 1 12 ALA H . . 4.520 3.303 2.281 3.998 . 0 0 "[ . 1 . 2]" 1
3 1 11 VAL H 1 11 VAL HB . . 3.820 2.904 2.536 3.620 . 0 0 "[ . 1 . 2]" 1
4 1 13 LEU H 1 13 LEU HG . . 4.410 3.525 2.084 4.409 . 0 0 "[ . 1 . 2]" 1
5 1 6 ARG H 1 6 ARG HG2 . . 5.350 3.967 2.151 4.614 . 0 0 "[ . 1 . 2]" 1
6 1 6 ARG H 1 6 ARG HG3 . . 5.350 3.968 2.407 4.501 . 0 0 "[ . 1 . 2]" 1
7 1 8 LYS H 1 8 LYS HG2 . . 5.340 3.762 2.016 4.634 . 0 0 "[ . 1 . 2]" 1
8 1 8 LYS H 1 8 LYS HG3 . . 5.340 3.936 2.520 4.507 . 0 0 "[ . 1 . 2]" 1
9 1 12 ALA H 1 12 ALA MB . . 3.660 2.377 2.050 2.855 . 0 0 "[ . 1 . 2]" 1
10 1 12 ALA MB 1 13 LEU H . . 4.550 3.194 2.210 3.719 . 0 0 "[ . 1 . 2]" 1
11 1 9 ALA H 1 9 ALA MB . . 3.550 2.178 2.045 2.270 . 0 0 "[ . 1 . 2]" 1
12 1 9 ALA MB 1 10 ASP H . . 4.510 2.640 2.448 2.759 . 0 0 "[ . 1 . 2]" 1
13 1 4 LEU H 1 4 LEU HG . . 4.320 3.585 2.037 4.317 . 0 0 "[ . 1 . 2]" 1
14 1 11 VAL MG1 1 12 ALA H . . 5.470 3.201 1.916 4.002 . 0 0 "[ . 1 . 2]" 1
15 1 11 VAL MG2 1 12 ALA H . . 5.470 3.189 1.917 3.840 . 0 0 "[ . 1 . 2]" 1
16 1 11 VAL H 1 11 VAL MG1 . . 4.580 2.803 1.927 3.766 . 0 0 "[ . 1 . 2]" 1
17 1 11 VAL H 1 11 VAL MG2 . . 4.580 2.576 1.925 3.769 . 0 0 "[ . 1 . 2]" 1
18 1 13 LEU HA 1 13 LEU MD1 . . 4.520 3.231 1.977 3.926 . 0 0 "[ . 1 . 2]" 1
19 1 13 LEU HA 1 13 LEU MD2 . . 4.520 3.228 2.030 4.076 . 0 0 "[ . 1 . 2]" 1
20 1 4 LEU HA 1 4 LEU MD1 . . 4.250 2.869 2.020 3.946 . 0 0 "[ . 1 . 2]" 1
21 1 4 LEU HA 1 4 LEU MD2 . . 4.250 3.052 1.979 4.049 . 0 0 "[ . 1 . 2]" 1
22 1 6 ARG HA 1 6 ARG HD2 . . 5.390 3.994 2.068 4.756 . 0 0 "[ . 1 . 2]" 1
23 1 6 ARG HA 1 6 ARG HD3 . . 5.390 4.067 2.164 4.893 . 0 0 "[ . 1 . 2]" 1
24 1 4 LEU HA 1 4 LEU QD . . 3.540 2.271 1.931 3.355 . 0 0 "[ . 1 . 2]" 1
25 1 5 PHE H 1 5 PHE QB . . 3.610 2.216 2.152 2.255 . 0 0 "[ . 1 . 2]" 1
26 1 6 ARG H 1 6 ARG QB . . 3.640 2.255 2.153 2.469 . 0 0 "[ . 1 . 2]" 1
27 1 6 ARG H 1 6 ARG QG . . 4.600 3.441 2.134 4.043 . 0 0 "[ . 1 . 2]" 1
28 1 6 ARG HA 1 6 ARG QD . . 4.610 3.492 2.042 4.242 . 0 0 "[ . 1 . 2]" 1
29 1 8 LYS H 1 8 LYS QB . . 3.590 2.265 2.136 2.555 . 0 0 "[ . 1 . 2]" 1
30 1 8 LYS H 1 8 LYS QG . . 4.580 3.306 1.999 4.067 . 0 0 "[ . 1 . 2]" 1
31 1 10 ASP H 1 10 ASP QB . . 3.620 2.237 2.162 2.393 . 0 0 "[ . 1 . 2]" 1
32 1 11 VAL H 1 11 VAL QG . . 3.970 2.005 1.832 2.250 . 0 0 "[ . 1 . 2]" 1
33 1 11 VAL QG 1 12 ALA H . . 4.640 2.515 1.909 3.324 . 0 0 "[ . 1 . 2]" 1
34 1 13 LEU H 1 13 LEU QB . . 3.560 2.538 2.181 3.381 . 0 0 "[ . 1 . 2]" 1
35 1 13 LEU HA 1 13 LEU QD . . 3.870 2.621 1.916 3.359 . 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 6
_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 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ASP 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 1 ILE O 1 5 PHE H . . 2.000 1.904 1.813 1.991 . 0 0 "[ . 1 . 2]" 2
2 1 1 ILE O 1 5 PHE N . . 3.000 2.855 2.767 2.969 . 0 0 "[ . 1 . 2]" 2
3 1 2 PHE O 1 6 ARG H . . 2.000 1.907 1.806 1.990 . 0 0 "[ . 1 . 2]" 2
4 1 2 PHE O 1 6 ARG N . . 3.000 2.855 2.763 2.948 . 0 0 "[ . 1 . 2]" 2
5 1 6 ARG O 1 10 ASP H . . 2.000 1.918 1.837 1.981 . 0 0 "[ . 1 . 2]" 2
6 1 6 ARG O 1 10 ASP N . . 3.000 2.839 2.757 2.926 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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