NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
587088 |
2mxg   |
25408 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mxg
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 82
_Distance_constraint_stats_list.Viol_count 163
_Distance_constraint_stats_list.Viol_total 98.991
_Distance_constraint_stats_list.Viol_max 0.070
_Distance_constraint_stats_list.Viol_rms 0.0114
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0030
_Distance_constraint_stats_list.Viol_average_violations_only 0.0304
_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 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ARG 0.059 0.058 20 0 "[ . 1 . 2]"
1 4 GLY 0.059 0.058 20 0 "[ . 1 . 2]"
1 5 TRP 1.530 0.049 14 0 "[ . 1 . 2]"
1 6 LYS 0.783 0.049 14 0 "[ . 1 . 2]"
1 7 ARG 2.176 0.070 19 0 "[ . 1 . 2]"
1 8 LYS 0.937 0.049 10 0 "[ . 1 . 2]"
1 9 CYS 1.519 0.070 19 0 "[ . 1 . 2]"
1 10 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LEU 1.078 0.070 17 0 "[ . 1 . 2]"
1 12 PHE 1.522 0.070 17 0 "[ . 1 . 2]"
1 13 GLY 0.011 0.007 14 0 "[ . 1 . 2]"
1 14 LYS 0.085 0.022 10 0 "[ . 1 . 2]"
1 15 GLY 0.008 0.003 7 0 "[ . 1 . 2]"
1 16 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 1 VAL HA 1 2 ALA H . . 3.300 2.323 2.179 2.576 . 0 0 "[ . 1 . 2]" 1
2 1 1 VAL QG 1 2 ALA H . . 4.000 2.822 2.024 3.456 . 0 0 "[ . 1 . 2]" 1
3 1 2 ALA H 1 2 ALA MB . . 3.500 2.357 2.226 2.494 . 0 0 "[ . 1 . 2]" 1
4 1 2 ALA H 1 3 ARG H . . 4.200 3.450 2.536 4.152 . 0 0 "[ . 1 . 2]" 1
5 1 2 ALA HA 1 3 ARG H . . 3.300 2.542 2.187 2.979 . 0 0 "[ . 1 . 2]" 1
6 1 2 ALA MB 1 3 ARG H . . 3.800 3.641 3.490 3.721 . 0 0 "[ . 1 . 2]" 1
7 1 3 ARG H 1 3 ARG QB . . 3.500 2.462 2.234 2.907 . 0 0 "[ . 1 . 2]" 1
8 1 3 ARG H 1 3 ARG QD . . 4.500 3.904 2.245 4.500 . 0 0 "[ . 1 . 2]" 1
9 1 3 ARG H 1 3 ARG QG . . 4.000 2.856 1.925 3.988 . 0 0 "[ . 1 . 2]" 1
10 1 3 ARG H 1 4 GLY H . . 4.200 2.414 1.906 4.200 . 0 0 "[ . 1 . 2]" 1
11 1 3 ARG HA 1 4 GLY H . . 3.500 3.358 2.149 3.558 0.058 20 0 "[ . 1 . 2]" 1
12 1 3 ARG QB 1 4 GLY H . . 3.500 3.008 2.002 3.501 0.001 9 0 "[ . 1 . 2]" 1
13 1 3 ARG QD 1 4 GLY H . . 5.000 4.473 3.076 4.979 . 0 0 "[ . 1 . 2]" 1
14 1 3 ARG QG 1 4 GLY H . . 4.500 3.805 2.029 4.499 . 0 0 "[ . 1 . 2]" 1
15 1 4 GLY H 1 5 TRP H . . 4.200 3.689 2.745 4.196 . 0 0 "[ . 1 . 2]" 1
16 1 4 GLY QA 1 5 TRP H . . 3.500 2.402 2.165 2.783 . 0 0 "[ . 1 . 2]" 1
17 1 4 GLY QA 1 6 LYS H . . 4.200 3.025 2.904 3.286 . 0 0 "[ . 1 . 2]" 1
18 1 5 TRP H 1 5 TRP QB . . 3.800 2.282 2.206 2.402 . 0 0 "[ . 1 . 2]" 1
19 1 5 TRP H 1 6 LYS H . . 3.500 2.357 2.133 2.548 . 0 0 "[ . 1 . 2]" 1
20 1 5 TRP HA 1 5 TRP HD1 . . 4.000 3.693 3.564 4.002 0.002 18 0 "[ . 1 . 2]" 1
21 1 5 TRP HA 1 5 TRP HE3 . . 4.300 3.568 3.128 3.744 . 0 0 "[ . 1 . 2]" 1
22 1 5 TRP HA 1 6 LYS H . . 3.500 3.164 3.155 3.181 . 0 0 "[ . 1 . 2]" 1
23 1 5 TRP QB 1 5 TRP HD1 . . 3.200 2.667 2.577 2.705 . 0 0 "[ . 1 . 2]" 1
24 1 5 TRP QB 1 5 TRP HE3 . . 3.500 2.494 2.448 2.615 . 0 0 "[ . 1 . 2]" 1
25 1 5 TRP QB 1 6 LYS H . . 3.500 3.539 3.516 3.549 0.049 14 0 "[ . 1 . 2]" 1
26 1 5 TRP QB 1 12 PHE H . . 3.900 3.922 3.916 3.925 0.025 16 0 "[ . 1 . 2]" 1
27 1 5 TRP QB 1 12 PHE QD . . 4.500 3.864 2.363 4.502 0.002 2 0 "[ . 1 . 2]" 1
28 1 5 TRP HH2 1 9 CYS QB . . 4.400 4.415 4.406 4.421 0.021 9 0 "[ . 1 . 2]" 1
29 1 5 TRP HH2 1 11 LEU QD . . 4.400 3.167 2.823 3.432 . 0 0 "[ . 1 . 2]" 1
30 1 6 LYS H 1 6 LYS QB . . 3.800 2.918 2.674 3.048 . 0 0 "[ . 1 . 2]" 1
31 1 6 LYS H 1 6 LYS QD . . 3.800 2.749 2.068 3.788 . 0 0 "[ . 1 . 2]" 1
32 1 6 LYS H 1 6 LYS QG . . 4.000 2.278 1.931 2.965 . 0 0 "[ . 1 . 2]" 1
33 1 6 LYS H 1 7 ARG H . . 3.500 2.387 2.337 2.415 . 0 0 "[ . 1 . 2]" 1
34 1 6 LYS HA 1 7 ARG H . . 3.300 3.040 3.031 3.044 . 0 0 "[ . 1 . 2]" 1
35 1 6 LYS QB 1 7 ARG H . . 4.500 3.950 3.702 4.004 . 0 0 "[ . 1 . 2]" 1
36 1 6 LYS QD 1 7 ARG H . . 4.500 4.343 3.886 4.497 . 0 0 "[ . 1 . 2]" 1
37 1 6 LYS QG 1 7 ARG H . . 4.500 3.587 3.384 4.499 . 0 0 "[ . 1 . 2]" 1
38 1 7 ARG H 1 7 ARG QB . . 3.500 2.463 2.390 2.538 . 0 0 "[ . 1 . 2]" 1
39 1 7 ARG H 1 7 ARG QD . . 3.800 3.478 3.000 3.807 0.007 19 0 "[ . 1 . 2]" 1
40 1 7 ARG H 1 7 ARG QG . . 3.800 3.372 2.955 3.719 . 0 0 "[ . 1 . 2]" 1
41 1 7 ARG H 1 8 LYS H . . 3.500 2.693 2.678 2.711 . 0 0 "[ . 1 . 2]" 1
42 1 7 ARG HA 1 8 LYS H . . 3.500 3.547 3.545 3.549 0.049 10 0 "[ . 1 . 2]" 1
43 1 7 ARG HA 1 9 CYS H . . 4.200 4.260 4.255 4.270 0.070 19 0 "[ . 1 . 2]" 1
44 1 7 ARG QB 1 8 LYS H . . 4.500 1.990 1.896 2.074 . 0 0 "[ . 1 . 2]" 1
45 1 7 ARG QD 1 8 LYS H . . 4.500 4.155 3.796 4.496 . 0 0 "[ . 1 . 2]" 1
46 1 7 ARG QG 1 8 LYS H . . 4.500 3.947 3.775 4.035 . 0 0 "[ . 1 . 2]" 1
47 1 8 LYS H 1 8 LYS QB . . 3.800 2.740 2.600 2.825 . 0 0 "[ . 1 . 2]" 1
48 1 8 LYS H 1 8 LYS QD . . 3.800 2.561 1.986 3.775 . 0 0 "[ . 1 . 2]" 1
49 1 8 LYS H 1 8 LYS QG . . 3.800 2.353 1.937 2.827 . 0 0 "[ . 1 . 2]" 1
50 1 8 LYS H 1 9 CYS H . . 3.500 2.405 2.361 2.425 . 0 0 "[ . 1 . 2]" 1
51 1 8 LYS HA 1 9 CYS H . . 3.500 3.162 3.138 3.217 . 0 0 "[ . 1 . 2]" 1
52 1 8 LYS QB 1 9 CYS H . . 4.500 3.824 3.500 3.952 . 0 0 "[ . 1 . 2]" 1
53 1 8 LYS QD 1 9 CYS H . . 4.400 4.237 4.035 4.394 . 0 0 "[ . 1 . 2]" 1
54 1 8 LYS QG 1 9 CYS H . . 4.500 3.522 2.980 4.484 . 0 0 "[ . 1 . 2]" 1
55 1 9 CYS H 1 9 CYS QB . . 3.800 2.697 2.688 2.709 . 0 0 "[ . 1 . 2]" 1
56 1 9 CYS QB 1 12 PHE QD . . 4.400 4.364 4.157 4.403 0.003 14 0 "[ . 1 . 2]" 1
57 1 10 PRO HA 1 11 LEU H . . 3.500 3.161 2.497 3.381 . 0 0 "[ . 1 . 2]" 1
58 1 10 PRO QB 1 11 LEU H . . 5.300 3.688 3.597 3.956 . 0 0 "[ . 1 . 2]" 1
59 1 10 PRO QG 1 11 LEU H . . 5.300 3.407 3.012 4.592 . 0 0 "[ . 1 . 2]" 1
60 1 11 LEU H 1 11 LEU QB . . 3.500 2.248 2.021 2.624 . 0 0 "[ . 1 . 2]" 1
61 1 11 LEU H 1 11 LEU QD . . 3.800 3.079 2.088 3.805 0.005 15 0 "[ . 1 . 2]" 1
62 1 11 LEU H 1 11 LEU HG . . 3.800 3.264 2.376 3.804 0.004 18 0 "[ . 1 . 2]" 1
63 1 11 LEU H 1 12 PHE H . . 4.100 2.659 2.365 2.721 . 0 0 "[ . 1 . 2]" 1
64 1 11 LEU HA 1 12 PHE H . . 3.500 3.553 3.543 3.570 0.070 17 0 "[ . 1 . 2]" 1
65 1 11 LEU QB 1 12 PHE QD . . 4.500 2.231 1.940 3.119 . 0 0 "[ . 1 . 2]" 1
66 1 11 LEU QD 1 12 PHE QD . . 4.500 3.413 3.202 4.131 . 0 0 "[ . 1 . 2]" 1
67 1 12 PHE H 1 12 PHE QB . . 3.800 2.453 2.084 2.596 . 0 0 "[ . 1 . 2]" 1
68 1 12 PHE H 1 13 GLY H . . 4.200 3.446 2.585 4.204 0.004 14 0 "[ . 1 . 2]" 1
69 1 12 PHE HA 1 13 GLY H . . 3.300 2.530 2.160 2.975 . 0 0 "[ . 1 . 2]" 1
70 1 12 PHE QB 1 13 GLY H . . 3.800 3.737 3.559 3.807 0.007 14 0 "[ . 1 . 2]" 1
71 1 13 GLY H 1 14 LYS H . . 3.500 2.796 2.121 3.438 . 0 0 "[ . 1 . 2]" 1
72 1 13 GLY QA 1 14 LYS H . . 3.500 2.519 2.144 2.867 . 0 0 "[ . 1 . 2]" 1
73 1 14 LYS H 1 14 LYS QB . . 3.800 2.357 2.050 3.023 . 0 0 "[ . 1 . 2]" 1
74 1 14 LYS H 1 14 LYS QD . . 4.000 3.128 1.963 4.005 0.005 12 0 "[ . 1 . 2]" 1
75 1 14 LYS H 1 14 LYS QG . . 4.000 3.256 1.938 4.022 0.022 10 0 "[ . 1 . 2]" 1
76 1 14 LYS H 1 15 GLY H . . 4.500 3.299 1.996 4.491 . 0 0 "[ . 1 . 2]" 1
77 1 14 LYS HA 1 15 GLY H . . 3.500 2.838 2.144 3.503 0.003 7 0 "[ . 1 . 2]" 1
78 1 14 LYS QB 1 15 GLY H . . 4.000 3.444 2.807 4.001 0.001 15 0 "[ . 1 . 2]" 1
79 1 14 LYS QD 1 15 GLY H . . 4.500 3.855 2.789 4.501 0.001 14 0 "[ . 1 . 2]" 1
80 1 14 LYS QG 1 15 GLY H . . 4.500 3.532 2.039 4.503 0.003 14 0 "[ . 1 . 2]" 1
81 1 15 GLY H 1 16 GLY H . . 3.500 2.953 2.320 3.500 . 0 0 "[ . 1 . 2]" 1
82 1 15 GLY QA 1 16 GLY H . . 3.500 2.529 2.132 2.835 . 0 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 5:19:00 PM GMT (wattos1)