NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
654190 |
7jgy   |
30776 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_7jgy
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 61
_Distance_constraint_stats_list.Viol_count 6
_Distance_constraint_stats_list.Viol_total 21.706
_Distance_constraint_stats_list.Viol_max 0.181
_Distance_constraint_stats_list.Viol_rms 0.0127
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.1809
_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 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ILE 1.085 0.181 15 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 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 LEU 0.000 0.000 . 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 2 LEU HA 1 3 GLY H . . 3.560 3.523 3.503 3.554 . 0 0 "[ . 1 . 2]" 1
2 1 1 ILE HA 1 1 ILE MD . . 4.080 3.230 1.974 4.077 . 0 0 "[ . 1 . 2]" 1
3 1 4 THR H 1 4 THR HB . . 3.770 2.867 2.427 3.616 . 0 0 "[ . 1 . 2]" 1
4 1 4 THR HB 1 5 ILE H . . 4.270 3.063 2.178 3.986 . 0 0 "[ . 1 . 2]" 1
5 1 5 ILE HA 1 8 LEU H . . 4.410 3.646 3.503 4.043 . 0 0 "[ . 1 . 2]" 1
6 1 5 ILE HB 1 6 LEU H . . 4.060 2.817 2.183 3.663 . 0 0 "[ . 1 . 2]" 1
7 1 5 ILE H 1 5 ILE HB . . 3.420 2.870 2.514 3.601 0.181 15 0 "[ . 1 . 2]" 1
8 1 10 LYS HB2 1 11 GLY H . . 4.920 3.251 2.378 3.895 . 0 0 "[ . 1 . 2]" 1
9 1 10 LYS HB3 1 11 GLY H . . 4.920 2.765 2.184 3.504 . 0 0 "[ . 1 . 2]" 1
10 1 10 LYS H 1 10 LYS HB2 . . 3.770 2.353 2.170 2.679 . 0 0 "[ . 1 . 2]" 1
11 1 10 LYS H 1 10 LYS HB3 . . 3.770 3.018 2.388 3.593 . 0 0 "[ . 1 . 2]" 1
12 1 8 LEU H 1 8 LEU HB2 . . 3.640 2.329 2.173 2.523 . 0 0 "[ . 1 . 2]" 1
13 1 6 LEU HB2 1 7 GLY H . . 4.780 3.361 2.520 4.042 . 0 0 "[ . 1 . 2]" 1
14 1 8 LEU H 1 8 LEU HB3 . . 3.640 2.980 2.481 3.580 . 0 0 "[ . 1 . 2]" 1
15 1 2 LEU HB2 1 3 GLY H . . 4.780 3.246 2.638 3.909 . 0 0 "[ . 1 . 2]" 1
16 1 2 LEU HB3 1 3 GLY H . . 4.780 3.112 2.464 3.759 . 0 0 "[ . 1 . 2]" 1
17 1 6 LEU HB3 1 7 GLY H . . 4.780 2.904 2.357 3.586 . 0 0 "[ . 1 . 2]" 1
18 1 5 ILE H 1 5 ILE HG12 . . 4.140 2.551 1.940 3.928 . 0 0 "[ . 1 . 2]" 1
19 1 5 ILE H 1 5 ILE HG13 . . 4.140 2.906 1.961 3.744 . 0 0 "[ . 1 . 2]" 1
20 1 4 THR H 1 4 THR MG . . 4.220 3.011 1.987 3.772 . 0 0 "[ . 1 . 2]" 1
21 1 5 ILE MG 1 6 LEU H . . 4.650 3.592 3.061 4.090 . 0 0 "[ . 1 . 2]" 1
22 1 5 ILE H 1 5 ILE MG . . 4.480 3.375 2.356 3.783 . 0 0 "[ . 1 . 2]" 1
23 1 8 LEU H 1 9 LEU H . . 3.940 2.774 2.567 2.946 . 0 0 "[ . 1 . 2]" 1
24 1 5 ILE H 1 6 LEU H . . 3.860 2.673 2.426 2.874 . 0 0 "[ . 1 . 2]" 1
25 1 10 LYS H 1 11 GLY H . . 3.820 2.744 2.531 2.975 . 0 0 "[ . 1 . 2]" 1
26 1 7 GLY H 1 8 LEU H . . 3.960 2.756 2.544 2.919 . 0 0 "[ . 1 . 2]" 1
27 1 2 LEU HA 1 2 LEU HG . . 4.050 2.887 2.279 3.697 . 0 0 "[ . 1 . 2]" 1
28 1 2 LEU HA 1 2 LEU MD2 . . 3.940 3.148 2.174 3.924 . 0 0 "[ . 1 . 2]" 1
29 1 2 LEU HA 1 2 LEU MD1 . . 3.940 2.790 2.012 3.925 . 0 0 "[ . 1 . 2]" 1
30 1 12 LEU HA 1 12 LEU MD1 . . 4.550 2.798 1.970 3.911 . 0 0 "[ . 1 . 2]" 1
31 1 12 LEU HA 1 12 LEU MD2 . . 4.550 3.193 1.983 3.964 . 0 0 "[ . 1 . 2]" 1
32 1 4 THR HA 1 4 THR MG . . 3.310 2.505 2.079 3.199 . 0 0 "[ . 1 . 2]" 1
33 1 10 LYS HA 1 10 LYS HD2 . . 5.430 3.856 2.046 4.844 . 0 0 "[ . 1 . 2]" 1
34 1 10 LYS HA 1 10 LYS HD3 . . 5.430 3.320 2.011 4.559 . 0 0 "[ . 1 . 2]" 1
35 1 9 LEU HA 1 9 LEU MD1 . . 4.620 3.004 2.084 3.949 . 0 0 "[ . 1 . 2]" 1
36 1 9 LEU HA 1 9 LEU MD2 . . 4.620 2.771 2.034 4.081 . 0 0 "[ . 1 . 2]" 1
37 1 6 LEU HA 1 6 LEU HG . . 4.210 2.940 2.283 3.675 . 0 0 "[ . 1 . 2]" 1
38 1 5 ILE HA 1 8 LEU HB2 . . 4.920 3.333 2.685 3.923 . 0 0 "[ . 1 . 2]" 1
39 1 5 ILE HA 1 8 LEU HB3 . . 4.920 3.874 2.918 4.915 . 0 0 "[ . 1 . 2]" 1
40 1 5 ILE HA 1 5 ILE MG . . 3.650 2.278 2.110 2.348 . 0 0 "[ . 1 . 2]" 1
41 1 5 ILE HA 1 5 ILE MD . . 4.170 3.295 2.001 4.169 . 0 0 "[ . 1 . 2]" 1
42 1 10 LYS HA 1 10 LYS HE2 . . 5.500 4.542 2.011 5.469 . 0 0 "[ . 1 . 2]" 1
43 1 10 LYS HA 1 10 LYS HE3 . . 5.500 4.353 2.707 5.486 . 0 0 "[ . 1 . 2]" 1
44 1 3 GLY H 1 4 THR H . . 4.570 2.712 2.428 3.004 . 0 0 "[ . 1 . 2]" 1
45 1 2 LEU HA 1 2 LEU QD . . 3.370 2.340 1.994 2.958 . 0 0 "[ . 1 . 2]" 1
46 1 2 LEU QB 1 3 GLY H . . 4.080 2.671 2.431 2.800 . 0 0 "[ . 1 . 2]" 1
47 1 5 ILE HA 1 8 LEU QB . . 4.060 3.034 2.657 3.477 . 0 0 "[ . 1 . 2]" 1
48 1 6 LEU H 1 6 LEU QB . . 3.190 2.210 2.114 2.433 . 0 0 "[ . 1 . 2]" 1
49 1 6 LEU HA 1 6 LEU QD . . 3.210 2.274 1.966 2.892 . 0 0 "[ . 1 . 2]" 1
50 1 6 LEU QB 1 7 GLY H . . 4.140 2.574 2.334 2.763 . 0 0 "[ . 1 . 2]" 1
51 1 8 LEU H 1 8 LEU QB . . 3.190 2.210 2.152 2.402 . 0 0 "[ . 1 . 2]" 1
52 1 8 LEU HA 1 8 LEU QD . . 3.410 2.284 1.898 2.840 . 0 0 "[ . 1 . 2]" 1
53 1 8 LEU QB 1 9 LEU H . . 4.260 2.459 2.105 2.719 . 0 0 "[ . 1 . 2]" 1
54 1 9 LEU H 1 9 LEU QB . . 3.030 2.235 2.107 2.505 . 0 0 "[ . 1 . 2]" 1
55 1 9 LEU HA 1 9 LEU QD . . 3.970 2.266 1.996 3.362 . 0 0 "[ . 1 . 2]" 1
56 1 9 LEU QB 1 10 LYS H . . 4.270 2.481 2.062 3.440 . 0 0 "[ . 1 . 2]" 1
57 1 10 LYS H 1 10 LYS QB . . 3.130 2.238 2.118 2.422 . 0 0 "[ . 1 . 2]" 1
58 1 10 LYS HA 1 10 LYS QD . . 4.680 2.980 2.002 4.175 . 0 0 "[ . 1 . 2]" 1
59 1 10 LYS QB 1 11 GLY H . . 4.290 2.434 2.164 2.651 . 0 0 "[ . 1 . 2]" 1
60 1 12 LEU H 1 12 LEU QB . . 3.110 2.452 2.139 2.896 . 0 0 "[ . 1 . 2]" 1
61 1 12 LEU HA 1 12 LEU QD . . 3.910 2.385 1.961 2.968 . 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 3 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 LEU 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 3 GLY O 1 7 GLY H . . 2.000 1.906 1.806 1.996 . 0 0 "[ . 1 . 2]" 2
2 1 3 GLY O 1 7 GLY N . . 3.000 2.840 2.756 2.936 . 0 0 "[ . 1 . 2]" 2
3 1 7 GLY O 1 11 GLY H . . 2.000 1.909 1.815 1.994 . 0 0 "[ . 1 . 2]" 2
4 1 7 GLY O 1 11 GLY N . . 3.000 2.849 2.754 2.973 . 0 0 "[ . 1 . 2]" 2
5 1 8 LEU O 1 12 LEU H . . 2.000 1.906 1.807 1.993 . 0 0 "[ . 1 . 2]" 2
6 1 8 LEU O 1 12 LEU N . . 3.000 2.838 2.753 2.918 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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