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 |
|
|
530430 |
2la0   |
17495 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2la0
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 80
_Distance_constraint_stats_list.Viol_count 47
_Distance_constraint_stats_list.Viol_total 32.368
_Distance_constraint_stats_list.Viol_max 0.109
_Distance_constraint_stats_list.Viol_rms 0.0079
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0010
_Distance_constraint_stats_list.Viol_average_violations_only 0.0344
_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 3 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 CYS 0.004 0.004 10 0 "[ . 1 . 2]"
1 6 VAL 0.004 0.004 10 0 "[ . 1 . 2]"
1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 CYS 0.202 0.061 14 0 "[ . 1 . 2]"
1 10 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 THR 0.086 0.036 18 0 "[ . 1 . 2]"
1 12 VAL 0.502 0.105 18 0 "[ . 1 . 2]"
1 13 CYS 0.099 0.070 13 0 "[ . 1 . 2]"
1 14 LEU 0.022 0.017 15 0 "[ . 1 . 2]"
1 15 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 SER 0.005 0.005 18 0 "[ . 1 . 2]"
1 17 GLY 0.030 0.018 15 0 "[ . 1 . 2]"
1 18 GLY 0.130 0.100 15 0 "[ . 1 . 2]"
1 19 VAL 0.632 0.100 15 0 "[ . 1 . 2]"
1 20 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 THR 0.266 0.109 19 0 "[ . 1 . 2]"
1 22 GLU 0.217 0.109 19 0 "[ . 1 . 2]"
1 23 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ALA 0.338 0.061 14 0 "[ . 1 . 2]"
1 25 ALA 0.085 0.057 12 0 "[ . 1 . 2]"
1 26 ALA 0.008 0.008 11 0 "[ . 1 . 2]"
1 27 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 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 VAL H 1 3 VAL HB . . 4.070 2.922 2.467 3.617 . 0 0 "[ . 1 . 2]" 1
2 1 3 VAL HB 1 4 ALA H . . 5.020 3.658 2.485 4.098 . 0 0 "[ . 1 . 2]" 1
3 1 4 ALA H 1 5 CYS H . . 4.550 2.463 2.406 2.549 . 0 0 "[ . 1 . 2]" 1
4 1 4 ALA MB 1 5 CYS H . . 4.310 2.761 2.509 3.072 . 0 0 "[ . 1 . 2]" 1
5 1 5 CYS H 1 5 CYS QB . . 3.620 2.153 2.046 2.258 . 0 0 "[ . 1 . 2]" 1
6 1 5 CYS H 1 6 VAL H . . 3.930 2.692 2.571 2.947 . 0 0 "[ . 1 . 2]" 1
7 1 5 CYS HB2 1 6 VAL H . . 3.830 3.349 2.798 3.834 0.004 10 0 "[ . 1 . 2]" 1
8 1 5 CYS HB3 1 6 VAL H . . 3.830 2.695 2.069 3.566 . 0 0 "[ . 1 . 2]" 1
9 1 6 VAL H 1 6 VAL HB . . 3.620 2.759 2.448 3.614 . 0 0 "[ . 1 . 2]" 1
10 1 6 VAL H 1 6 VAL QG . . 3.790 2.060 1.852 2.281 . 0 0 "[ . 1 . 2]" 1
11 1 6 VAL H 1 7 GLY H . . 3.710 2.691 2.634 2.932 . 0 0 "[ . 1 . 2]" 1
12 1 6 VAL HB 1 7 GLY H . . 4.260 3.577 2.144 4.084 . 0 0 "[ . 1 . 2]" 1
13 1 7 GLY H 1 8 ALA H . . 3.700 2.650 2.379 3.032 . 0 0 "[ . 1 . 2]" 1
14 1 8 ALA H 1 8 ALA MB . . 3.560 2.168 2.034 2.244 . 0 0 "[ . 1 . 2]" 1
15 1 8 ALA H 1 9 CYS H . . 4.130 2.589 2.529 2.810 . 0 0 "[ . 1 . 2]" 1
16 1 8 ALA MB 1 9 CYS H . . 4.420 2.863 2.150 3.159 . 0 0 "[ . 1 . 2]" 1
17 1 9 CYS H 1 10 GLY H . . 4.470 2.854 2.458 3.228 . 0 0 "[ . 1 . 2]" 1
18 1 9 CYS HA 1 24 ALA MB . . 4.140 3.563 1.928 4.201 0.061 14 0 "[ . 1 . 2]" 1
19 1 9 CYS QB 1 10 GLY H . . 3.660 2.691 2.064 3.605 . 0 0 "[ . 1 . 2]" 1
20 1 9 CYS QB 1 25 ALA H . . 4.170 3.350 2.568 4.170 . 4 0 "[ . 1 . 2]" 1
21 1 9 CYS QB 1 25 ALA MB . . 3.650 2.543 1.939 3.707 0.057 12 0 "[ . 1 . 2]" 1
22 1 9 CYS HB2 1 25 ALA MB . . 4.280 3.083 2.384 4.048 . 0 0 "[ . 1 . 2]" 1
23 1 9 CYS HB3 1 25 ALA MB . . 4.280 2.829 1.960 4.300 0.020 12 0 "[ . 1 . 2]" 1
24 1 10 GLY H 1 11 THR H . . 4.180 3.216 2.116 4.084 . 0 0 "[ . 1 . 2]" 1
25 1 11 THR H 1 11 THR HB . . 3.890 3.001 2.445 3.639 . 0 0 "[ . 1 . 2]" 1
26 1 11 THR H 1 12 VAL H . . 4.140 2.870 2.643 4.176 0.036 18 0 "[ . 1 . 2]" 1
27 1 11 THR HB 1 12 VAL H . . 4.000 3.174 2.240 4.032 0.032 15 0 "[ . 1 . 2]" 1
28 1 12 VAL H 1 12 VAL HB . . 3.650 2.670 2.421 3.755 0.105 18 0 "[ . 1 . 2]" 1
29 1 12 VAL H 1 12 VAL QG . . 3.760 2.218 1.975 2.605 . 0 0 "[ . 1 . 2]" 1
30 1 12 VAL H 1 13 CYS H . . 3.620 2.543 2.477 2.752 . 0 0 "[ . 1 . 2]" 1
31 1 12 VAL HA 1 15 ALA H . . 4.570 3.419 3.172 3.700 . 0 0 "[ . 1 . 2]" 1
32 1 12 VAL HA 1 15 ALA MB . . 3.900 2.644 2.046 3.803 . 0 0 "[ . 1 . 2]" 1
33 1 12 VAL HB 1 13 CYS H . . 3.870 2.973 2.214 3.940 0.070 13 0 "[ . 1 . 2]" 1
34 1 12 VAL HB 1 24 ALA MB . . 4.010 3.527 2.121 4.061 0.051 13 0 "[ . 1 . 2]" 1
35 1 12 VAL QG 1 24 ALA MB . . 4.030 3.350 1.874 4.077 0.047 17 0 "[ . 1 . 2]" 1
36 1 13 CYS H 1 13 CYS QB . . 3.390 2.195 2.057 2.580 . 0 0 "[ . 1 . 2]" 1
37 1 13 CYS H 1 14 LEU H . . 3.910 2.830 2.686 3.019 . 0 0 "[ . 1 . 2]" 1
38 1 13 CYS QB 1 14 LEU H . . 3.800 2.577 2.033 3.599 . 0 0 "[ . 1 . 2]" 1
39 1 14 LEU H 1 14 LEU HB2 . . 4.070 2.296 2.045 2.737 . 0 0 "[ . 1 . 2]" 1
40 1 14 LEU H 1 14 LEU QB . . 3.370 2.151 2.023 2.451 . 0 0 "[ . 1 . 2]" 1
41 1 14 LEU H 1 14 LEU HB3 . . 4.070 3.004 2.296 3.589 . 0 0 "[ . 1 . 2]" 1
42 1 14 LEU H 1 14 LEU HG . . 4.400 4.069 2.232 4.417 0.017 15 0 "[ . 1 . 2]" 1
43 1 14 LEU H 1 16 SER H . . 4.270 4.037 3.743 4.275 0.005 18 0 "[ . 1 . 2]" 1
44 1 14 LEU HA 1 14 LEU QD . . 4.210 2.306 1.899 2.953 . 0 0 "[ . 1 . 2]" 1
45 1 14 LEU QB 1 15 ALA H . . 4.140 2.604 2.052 2.970 . 0 0 "[ . 1 . 2]" 1
46 1 15 ALA H 1 15 ALA MB . . 3.390 2.147 2.028 2.233 . 0 0 "[ . 1 . 2]" 1
47 1 15 ALA H 1 16 SER H . . 3.740 2.700 2.679 2.739 . 0 0 "[ . 1 . 2]" 1
48 1 15 ALA MB 1 16 SER H . . 4.370 2.865 2.667 2.992 . 0 0 "[ . 1 . 2]" 1
49 1 16 SER H 1 16 SER QB . . 3.700 2.389 2.241 2.589 . 0 0 "[ . 1 . 2]" 1
50 1 16 SER H 1 17 GLY H . . 3.550 2.440 2.113 2.726 . 0 0 "[ . 1 . 2]" 1
51 1 17 GLY H 1 18 GLY H . . 3.820 3.299 1.940 3.838 0.018 15 0 "[ . 1 . 2]" 1
52 1 18 GLY H 1 19 VAL H . . 3.580 2.341 1.881 3.680 0.100 15 0 "[ . 1 . 2]" 1
53 1 19 VAL H 1 19 VAL HB . . 3.540 2.986 2.485 3.601 0.061 13 0 "[ . 1 . 2]" 1
54 1 19 VAL H 1 19 VAL QG . . 3.350 2.017 1.856 2.181 . 0 0 "[ . 1 . 2]" 1
55 1 19 VAL H 1 20 GLY H . . 3.890 2.649 2.624 2.746 . 0 0 "[ . 1 . 2]" 1
56 1 19 VAL H 1 21 THR H . . 4.700 4.326 3.962 4.749 0.049 15 0 "[ . 1 . 2]" 1
57 1 19 VAL HB 1 20 GLY H . . 4.040 3.430 2.336 4.039 . 0 0 "[ . 1 . 2]" 1
58 1 20 GLY H 1 21 THR H . . 4.000 2.691 2.204 3.210 . 0 0 "[ . 1 . 2]" 1
59 1 21 THR H 1 21 THR HB . . 3.650 2.676 2.517 3.623 . 0 0 "[ . 1 . 2]" 1
60 1 21 THR H 1 22 GLU H . . 4.110 2.924 2.734 3.104 . 0 0 "[ . 1 . 2]" 1
61 1 21 THR HB 1 22 GLU H . . 3.050 2.569 2.177 3.159 0.109 19 0 "[ . 1 . 2]" 1
62 1 22 GLU H 1 22 GLU QB . . 3.310 2.372 2.168 2.582 . 0 0 "[ . 1 . 2]" 1
63 1 22 GLU H 1 23 PHE H . . 3.850 2.642 2.621 2.688 . 0 0 "[ . 1 . 2]" 1
64 1 22 GLU QB 1 23 PHE H . . 4.310 3.231 2.698 3.694 . 0 0 "[ . 1 . 2]" 1
65 1 23 PHE H 1 23 PHE QB . . 3.720 2.218 2.099 2.275 . 0 0 "[ . 1 . 2]" 1
66 1 23 PHE H 1 24 ALA H . . 3.690 2.613 2.477 2.757 . 0 0 "[ . 1 . 2]" 1
67 1 23 PHE QB 1 24 ALA H . . 3.770 2.442 2.088 2.993 . 0 0 "[ . 1 . 2]" 1
68 1 24 ALA H 1 24 ALA MB . . 3.580 2.164 2.032 2.234 . 0 0 "[ . 1 . 2]" 1
69 1 24 ALA H 1 25 ALA H . . 3.620 2.731 2.621 2.895 . 0 0 "[ . 1 . 2]" 1
70 1 24 ALA MB 1 25 ALA H . . 3.890 2.625 2.149 2.982 . 0 0 "[ . 1 . 2]" 1
71 1 25 ALA H 1 25 ALA MB . . 3.320 2.233 2.186 2.248 . 0 0 "[ . 1 . 2]" 1
72 1 25 ALA H 1 26 ALA H . . 4.040 3.349 2.577 4.048 0.008 11 0 "[ . 1 . 2]" 1
73 1 25 ALA MB 1 26 ALA H . . 4.380 3.410 2.659 3.720 . 0 0 "[ . 1 . 2]" 1
74 1 26 ALA H 1 26 ALA MB . . 3.480 2.147 2.029 2.234 . 0 0 "[ . 1 . 2]" 1
75 1 26 ALA H 1 27 SER H . . 3.820 2.927 2.626 3.141 . 0 0 "[ . 1 . 2]" 1
76 1 26 ALA MB 1 27 SER H . . 4.370 2.325 1.950 2.906 . 0 0 "[ . 1 . 2]" 1
77 1 27 SER H 1 27 SER QB . . 3.600 2.829 2.190 3.458 . 0 0 "[ . 1 . 2]" 1
78 1 29 PHE H 1 29 PHE QB . . 3.370 2.243 2.087 2.497 . 0 0 "[ . 1 . 2]" 1
79 1 30 LEU H 1 30 LEU QB . . 3.640 2.380 2.094 2.918 . 0 0 "[ . 1 . 2]" 1
80 1 30 LEU H 1 30 LEU HG . . 4.480 3.707 2.001 4.480 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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