NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
630834 |
6dg1   |
30469 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6dg1
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 55
_Distance_constraint_stats_list.Viol_count 275
_Distance_constraint_stats_list.Viol_total 347.832
_Distance_constraint_stats_list.Viol_max 0.845
_Distance_constraint_stats_list.Viol_rms 0.1057
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0632
_Distance_constraint_stats_list.Viol_average_violations_only 0.1265
_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 22 GLY 0.759 0.214 6 0 "[ . 1]"
1 24 VAL 4.323 0.328 4 0 "[ . 1]"
1 25 ARG 1.245 0.175 2 0 "[ . 1]"
1 26 LEU 0.625 0.099 7 0 "[ . 1]"
1 27 ARG 5.105 0.845 5 1 "[ + 1]"
1 28 GLY 1.746 0.185 7 0 "[ . 1]"
1 29 LEU 3.598 0.434 6 0 "[ . 1]"
1 34 SER 0.107 0.067 8 0 "[ . 1]"
1 36 GLU 0.642 0.138 10 0 "[ . 1]"
1 37 GLU 0.454 0.087 10 0 "[ . 1]"
1 38 ILE 0.107 0.067 8 0 "[ . 1]"
1 40 GLN 0.642 0.138 10 0 "[ . 1]"
1 41 PHE 0.454 0.087 10 0 "[ . 1]"
1 46 GLU 1.697 0.216 6 0 "[ . 1]"
1 48 VAL 0.030 0.019 10 0 "[ . 1]"
1 51 GLY 1.062 0.135 7 0 "[ . 1]"
1 53 THR 0.126 0.057 8 0 "[ . 1]"
1 55 PRO 0.526 0.300 1 0 "[ . 1]"
1 57 ASP 2.747 0.282 2 0 "[ . 1]"
1 59 GLN 2.747 0.282 2 0 "[ . 1]"
1 63 THR 4.123 0.434 6 0 "[ . 1]"
1 64 GLY 1.746 0.185 7 0 "[ . 1]"
1 66 ALA 0.625 0.099 7 0 "[ . 1]"
1 67 PHE 0.126 0.057 8 0 "[ . 1]"
1 68 VAL 4.323 0.328 4 0 "[ . 1]"
1 69 GLN 1.032 0.135 7 0 "[ . 1]"
1 70 PHE 0.759 0.214 6 0 "[ . 1]"
1 71 ALA 1.697 0.216 6 0 "[ . 1]"
1 72 SER 0.045 0.037 5 0 "[ . 1]"
1 75 ILE 3.651 0.329 7 0 "[ . 1]"
1 76 ALA 0.658 0.161 5 0 "[ . 1]"
1 79 ALA 3.651 0.329 7 0 "[ . 1]"
1 80 LEU 0.613 0.161 5 0 "[ . 1]"
1 82 LYS 1.934 0.277 6 0 "[ . 1]"
1 91 TYR 0.222 0.142 6 0 "[ . 1]"
1 92 ILE 2.458 0.807 6 1 "[ .+ 1]"
1 93 GLU 5.327 0.845 5 1 "[ + 1]"
1 94 ILE 4.392 0.807 6 1 "[ .+ 1]"
1 95 PHE 1.661 0.175 2 0 "[ . 1]"
1 97 SER 0.416 0.101 3 0 "[ . 1]"
1 98 SER 0.683 0.085 5 0 "[ . 1]"
1 101 GLU 0.683 0.085 5 0 "[ . 1]"
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 22 GLY O 1 70 PHE H 2.000 . 2.300 2.347 2.153 2.514 0.214 6 0 "[ . 1]" 1
2 1 22 GLY O 1 70 PHE N 3.000 2.700 3.300 3.078 2.890 3.230 . 0 0 "[ . 1]" 1
3 1 24 VAL H 1 68 VAL O 2.000 . 2.300 2.447 2.408 2.533 0.233 6 0 "[ . 1]" 1
4 1 24 VAL N 1 68 VAL O 3.000 2.700 3.300 3.375 3.326 3.418 0.118 7 0 "[ . 1]" 1
5 1 24 VAL O 1 68 VAL H 2.000 . 2.300 2.510 2.374 2.628 0.328 4 0 "[ . 1]" 1
6 1 24 VAL O 1 68 VAL N 3.000 2.700 3.300 3.160 3.057 3.276 . 0 0 "[ . 1]" 1
7 1 25 ARG H 1 95 PHE O 2.000 . 2.300 1.840 1.663 2.189 0.037 2 0 "[ . 1]" 1
8 1 25 ARG N 1 95 PHE O 3.000 2.700 3.300 2.611 2.525 2.780 0.175 2 0 "[ . 1]" 1
9 1 25 ARG O 1 95 PHE H 2.000 . 2.300 1.729 1.617 1.877 0.083 4 0 "[ . 1]" 1
10 1 26 LEU H 1 66 ALA O 2.000 . 2.300 2.313 2.113 2.399 0.099 7 0 "[ . 1]" 1
11 1 26 LEU N 1 66 ALA O 3.000 2.700 3.300 3.025 2.795 3.120 . 0 0 "[ . 1]" 1
12 1 26 LEU O 1 66 ALA H 2.000 . 2.300 1.839 1.678 2.240 0.022 1 0 "[ . 1]" 1
13 1 26 LEU O 1 66 ALA N 3.000 2.700 3.300 2.737 2.616 3.074 0.084 1 0 "[ . 1]" 1
14 1 27 ARG H 1 93 GLU O 2.000 . 2.300 2.664 1.768 3.145 0.845 5 1 "[ + 1]" 1
15 1 27 ARG N 1 93 GLU O 3.000 2.700 3.300 3.236 2.593 3.547 0.247 5 0 "[ . 1]" 1
16 1 27 ARG O 1 93 GLU H 2.000 . 2.300 2.312 2.125 2.541 0.241 6 0 "[ . 1]" 1
17 1 27 ARG O 1 93 GLU N 3.000 2.700 3.300 2.887 2.760 3.175 . 0 0 "[ . 1]" 1
18 1 28 GLY H 1 64 GLY O 2.000 . 2.300 1.675 1.604 1.805 0.096 5 0 "[ . 1]" 1
19 1 28 GLY N 1 64 GLY O 3.000 2.700 3.300 2.578 2.515 2.738 0.185 7 0 "[ . 1]" 1
20 1 29 LEU H 1 63 THR O 2.000 . 2.300 2.621 2.457 2.734 0.434 6 0 "[ . 1]" 1
21 1 29 LEU N 1 63 THR O 3.000 2.700 3.300 3.288 3.014 3.408 0.108 10 0 "[ . 1]" 1
22 1 34 SER O 1 38 ILE H 2.000 . 2.300 1.956 1.736 2.367 0.067 8 0 "[ . 1]" 1
23 1 34 SER O 1 38 ILE N 3.000 2.700 3.300 2.864 2.683 3.196 0.017 9 0 "[ . 1]" 1
24 1 36 GLU O 1 40 GLN H 2.000 . 2.300 2.278 1.964 2.438 0.138 10 0 "[ . 1]" 1
25 1 36 GLU O 1 40 GLN N 3.000 2.700 3.300 3.208 2.929 3.344 0.044 10 0 "[ . 1]" 1
26 1 37 GLU O 1 41 PHE H 2.000 . 2.300 1.825 1.655 2.027 0.045 10 0 "[ . 1]" 1
27 1 37 GLU O 1 41 PHE N 3.000 2.700 3.300 2.691 2.613 2.833 0.087 10 0 "[ . 1]" 1
28 1 46 GLU O 1 71 ALA H 2.000 . 2.300 2.414 2.326 2.516 0.216 6 0 "[ . 1]" 1
29 1 46 GLU O 1 71 ALA N 3.000 2.700 3.300 3.356 3.306 3.434 0.134 4 0 "[ . 1]" 1
30 1 48 VAL O 1 51 GLY H 2.000 . 2.300 2.190 2.014 2.319 0.019 10 0 "[ . 1]" 1
31 1 48 VAL O 1 51 GLY N 3.000 2.700 3.300 3.160 2.982 3.289 . 0 0 "[ . 1]" 1
32 1 51 GLY O 1 69 GLN H 2.000 . 2.300 2.398 2.246 2.435 0.135 7 0 "[ . 1]" 1
33 1 51 GLY O 1 69 GLN N 3.000 2.700 3.300 2.933 2.775 2.991 . 0 0 "[ . 1]" 1
34 1 53 THR H 1 67 PHE O 2.000 . 2.300 2.098 1.790 2.233 . 0 0 "[ . 1]" 1
35 1 53 THR N 1 67 PHE O 3.000 2.700 3.300 2.895 2.643 3.005 0.057 8 0 "[ . 1]" 1
36 1 53 THR O 1 67 PHE H 2.000 . 2.300 2.067 1.743 2.322 0.022 4 0 "[ . 1]" 1
37 1 53 THR O 1 67 PHE N 3.000 2.700 3.300 2.992 2.681 3.229 0.019 8 0 "[ . 1]" 1
38 1 55 PRO O 1 63 THR OG1 2.900 2.600 3.200 2.942 2.680 3.500 0.300 1 0 "[ . 1]" 1
39 1 57 ASP OD2 1 59 GLN N 1.900 . 2.200 2.475 2.453 2.482 0.282 2 0 "[ . 1]" 1
40 1 72 SER O 1 76 ALA H 2.000 . 2.300 2.138 1.973 2.337 0.037 5 0 "[ . 1]" 1
41 1 72 SER O 1 76 ALA N 3.000 2.700 3.300 3.107 2.952 3.308 0.008 5 0 "[ . 1]" 1
42 1 75 ILE O 1 79 ALA H 2.000 . 2.300 2.579 2.537 2.629 0.329 7 0 "[ . 1]" 1
43 1 75 ILE O 1 79 ALA N 3.000 2.700 3.300 3.386 3.311 3.478 0.178 8 0 "[ . 1]" 1
44 1 76 ALA O 1 80 LEU H 2.000 . 2.300 1.875 1.753 2.153 . 0 0 "[ . 1]" 1
45 1 76 ALA O 1 80 LEU N 3.000 2.700 3.300 2.644 2.539 2.752 0.161 5 0 "[ . 1]" 1
46 1 82 LYS O 1 94 ILE H 2.000 . 2.300 2.442 2.362 2.577 0.277 6 0 "[ . 1]" 1
47 1 82 LYS O 1 94 ILE N 3.000 2.700 3.300 3.348 3.264 3.403 0.103 7 0 "[ . 1]" 1
48 1 91 TYR O 1 93 GLU H 2.000 . 2.300 2.242 2.066 2.442 0.142 6 0 "[ . 1]" 1
49 1 91 TYR O 1 93 GLU N 3.000 2.700 3.300 2.920 2.776 3.104 . 0 0 "[ . 1]" 1
50 1 92 ILE O 1 94 ILE H 2.000 . 2.300 2.532 2.406 3.107 0.807 6 1 "[ .+ 1]" 1
51 1 92 ILE O 1 94 ILE N 3.000 2.700 3.300 3.195 3.080 3.436 0.136 6 0 "[ . 1]" 1
52 1 95 PHE O 1 97 SER H 2.000 . 2.300 2.315 2.102 2.401 0.101 3 0 "[ . 1]" 1
53 1 95 PHE O 1 97 SER N 3.000 2.700 3.300 2.895 2.778 2.980 . 0 0 "[ . 1]" 1
54 1 98 SER O 1 101 GLU H 2.000 . 2.300 1.719 1.643 1.869 0.057 5 0 "[ . 1]" 1
55 1 98 SER O 1 101 GLU N 3.000 2.700 3.300 2.677 2.615 2.779 0.085 5 0 "[ . 1]" 1
stop_
save_
Contact the webmaster for help, if required. Saturday, May 4, 2024 1:11:15 PM GMT (wattos1)