NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
444681 |
2kib   |
20074 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kib
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 66
_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
;
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 ASN 0.000 0.000 . 0 "[ . 1]"
1 2 PHE 0.000 0.000 . 0 "[ . 1]"
1 3 GLY 0.000 0.000 . 0 "[ . 1]"
1 4 ALA 0.000 0.000 . 0 "[ . 1]"
1 5 ILE 0.000 0.000 . 0 "[ . 1]"
1 6 LEU 0.000 0.000 . 0 "[ . 1]"
2 1 ASN 0.000 0.000 . 0 "[ . 1]"
2 2 PHE 0.000 0.000 . 0 "[ . 1]"
2 3 GLY 0.000 0.000 . 0 "[ . 1]"
2 4 ALA 0.000 0.000 . 0 "[ . 1]"
2 5 ILE 0.000 0.000 . 0 "[ . 1]"
2 6 LEU 0.000 0.000 . 0 "[ . 1]"
3 1 ASN 0.000 0.000 . 0 "[ . 1]"
3 2 PHE 0.000 0.000 . 0 "[ . 1]"
3 3 GLY 0.000 0.000 . 0 "[ . 1]"
3 4 ALA 0.000 0.000 . 0 "[ . 1]"
3 5 ILE 0.000 0.000 . 0 "[ . 1]"
3 6 LEU 0.000 0.000 . 0 "[ . 1]"
4 1 ASN 0.000 0.000 . 0 "[ . 1]"
4 2 PHE 0.000 0.000 . 0 "[ . 1]"
4 3 GLY 0.000 0.000 . 0 "[ . 1]"
4 4 ALA 0.000 0.000 . 0 "[ . 1]"
4 5 ILE 0.000 0.000 . 0 "[ . 1]"
4 6 LEU 0.000 0.000 . 0 "[ . 1]"
5 1 ASN 0.000 0.000 . 0 "[ . 1]"
5 2 PHE 0.000 0.000 . 0 "[ . 1]"
5 3 GLY 0.000 0.000 . 0 "[ . 1]"
5 4 ALA 0.000 0.000 . 0 "[ . 1]"
5 5 ILE 0.000 0.000 . 0 "[ . 1]"
5 6 LEU 0.000 0.000 . 0 "[ . 1]"
6 1 ASN 0.000 0.000 . 0 "[ . 1]"
6 2 PHE 0.000 0.000 . 0 "[ . 1]"
6 3 GLY 0.000 0.000 . 0 "[ . 1]"
6 4 ALA 0.000 0.000 . 0 "[ . 1]"
6 5 ILE 0.000 0.000 . 0 "[ . 1]"
6 6 LEU 0.000 0.000 . 0 "[ . 1]"
7 1 ASN 0.000 0.000 . 0 "[ . 1]"
7 2 PHE 0.000 0.000 . 0 "[ . 1]"
7 3 GLY 0.000 0.000 . 0 "[ . 1]"
7 4 ALA 0.000 0.000 . 0 "[ . 1]"
7 5 ILE 0.000 0.000 . 0 "[ . 1]"
7 6 LEU 0.000 0.000 . 0 "[ . 1]"
8 1 ASN 0.000 0.000 . 0 "[ . 1]"
8 2 PHE 0.000 0.000 . 0 "[ . 1]"
8 3 GLY 0.000 0.000 . 0 "[ . 1]"
8 4 ALA 0.000 0.000 . 0 "[ . 1]"
8 5 ILE 0.000 0.000 . 0 "[ . 1]"
8 6 LEU 0.000 0.000 . 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 1 ASN C 1 6 LEU CD2 3.250 . 6.500 3.130 3.060 3.168 . 0 0 "[ . 1]" 1
2 1 1 ASN C 1 5 ILE CD1 2.750 . 5.500 3.509 3.371 3.827 . 0 0 "[ . 1]" 1
3 1 1 ASN CA 2 2 PHE CA 3.250 . 6.500 3.026 3.025 3.027 . 0 0 "[ . 1]" 1
4 1 1 ASN CG 1 5 ILE CD1 2.750 . 5.500 3.280 3.038 3.540 . 0 0 "[ . 1]" 1
5 1 1 ASN CG 1 6 LEU CD2 2.750 . 5.500 3.220 3.190 3.269 . 0 0 "[ . 1]" 1
6 1 2 PHE C 1 4 ALA CB 3.250 . 6.500 4.449 4.353 4.604 . 0 0 "[ . 1]" 1
7 1 2 PHE C 3 5 ILE CD1 2.750 . 5.500 4.119 3.819 4.343 . 0 0 "[ . 1]" 1
8 1 2 PHE CB 1 4 ALA CA 3.000 . 6.000 2.969 2.959 2.973 . 0 0 "[ . 1]" 1
9 1 2 PHE CB 1 4 ALA CB 3.000 . 6.000 3.407 3.390 3.418 . 0 0 "[ . 1]" 1
10 1 2 PHE CB 1 6 LEU CD1 3.000 . 6.000 3.709 3.632 3.827 . 0 0 "[ . 1]" 1
11 1 2 PHE CB 2 2 PHE CB 3.000 . 6.000 3.423 3.339 3.459 . 0 0 "[ . 1]" 1
12 1 2 PHE CG 2 3 GLY CA 3.250 . 6.500 5.421 5.384 5.504 . 0 0 "[ . 1]" 1
13 1 3 GLY C 1 4 ALA CB 3.000 . 6.000 2.878 2.838 2.899 . 0 0 "[ . 1]" 1
14 1 3 GLY C 1 5 ILE CD1 3.250 . 6.500 4.200 4.076 4.435 . 0 0 "[ . 1]" 1
15 1 3 GLY C 1 5 ILE CG2 3.250 . 6.500 3.749 3.610 3.838 . 0 0 "[ . 1]" 1
16 1 3 GLY C 2 2 PHE CB 3.250 . 6.500 2.702 2.686 2.718 . 0 0 "[ . 1]" 1
17 1 3 GLY C 2 3 GLY CA 3.250 . 6.500 4.427 4.412 4.440 . 0 0 "[ . 1]" 1
18 1 4 ALA CA 1 5 ILE CA 3.250 . 6.500 2.975 2.967 2.982 . 0 0 "[ . 1]" 1
19 1 4 ALA CA 1 5 ILE CD1 3.250 . 6.500 3.818 3.601 4.010 . 0 0 "[ . 1]" 1
20 1 4 ALA CA 1 5 ILE CD1 3.000 . 6.000 4.807 4.520 4.904 . 0 0 "[ . 1]" 1
21 1 4 ALA CA 1 5 ILE CG1 3.250 . 6.500 4.354 4.002 4.498 . 0 0 "[ . 1]" 1
22 1 4 ALA CA 1 5 ILE CG2 2.750 . 5.500 4.326 4.250 4.373 . 0 0 "[ . 1]" 1
23 1 4 ALA CA 1 6 LEU CG 3.250 . 6.500 3.733 3.652 4.266 . 0 0 "[ . 1]" 1
24 1 4 ALA CA 3 5 ILE CG2 3.250 . 6.500 4.923 4.181 5.041 . 0 0 "[ . 1]" 1
25 1 4 ALA CB 1 5 ILE CA 3.000 . 6.000 3.556 3.521 3.585 . 0 0 "[ . 1]" 1
26 1 4 ALA CB 1 5 ILE CB 3.250 . 6.500 4.335 4.299 4.365 . 0 0 "[ . 1]" 1
27 1 4 ALA CB 1 5 ILE CD1 3.000 . 6.000 3.395 3.136 3.743 . 0 0 "[ . 1]" 1
28 1 4 ALA CB 1 5 ILE CG2 3.250 . 6.500 5.207 5.105 5.269 . 0 0 "[ . 1]" 1
29 1 4 ALA CB 2 5 ILE CG2 3.250 . 6.500 4.666 4.407 4.816 . 0 0 "[ . 1]" 1
30 1 5 ILE CA 1 6 LEU CA 3.250 . 6.500 3.025 3.022 3.026 . 0 0 "[ . 1]" 1
31 1 5 ILE CA 1 6 LEU CD1 3.000 . 6.000 4.580 4.490 4.632 . 0 0 "[ . 1]" 1
32 1 5 ILE CA 1 6 LEU CD2 3.000 . 6.000 3.787 3.681 3.877 . 0 0 "[ . 1]" 1
33 1 5 ILE CA 2 6 LEU CG 3.000 . 6.000 4.379 3.805 4.643 . 0 0 "[ . 1]" 1
34 1 5 ILE CD1 1 6 LEU CA 3.000 . 6.000 4.409 4.134 4.719 . 0 0 "[ . 1]" 1
35 1 5 ILE CD1 1 6 LEU CB 3.250 . 6.500 4.539 4.136 4.868 . 0 0 "[ . 1]" 1
36 1 5 ILE CD1 1 6 LEU CD1 3.250 . 6.500 3.678 3.080 4.150 . 0 0 "[ . 1]" 1
37 1 5 ILE CD1 2 3 GLY C 3.250 . 6.500 3.791 3.552 4.390 . 0 0 "[ . 1]" 1
38 1 5 ILE CD1 2 3 GLY CA 3.250 . 6.500 3.424 3.144 4.339 . 0 0 "[ . 1]" 1
39 1 5 ILE CD1 2 4 ALA CA 3.250 . 6.500 3.918 3.663 4.388 . 0 0 "[ . 1]" 1
40 1 5 ILE CG1 1 6 LEU CB 3.000 . 6.000 4.548 4.189 4.784 . 0 0 "[ . 1]" 1
41 1 5 ILE CG2 1 6 LEU C 3.250 . 6.500 4.781 4.327 4.999 . 0 0 "[ . 1]" 1
42 1 5 ILE CG2 1 6 LEU CA 2.750 . 5.500 4.322 4.127 4.412 . 0 0 "[ . 1]" 1
43 1 5 ILE CG2 1 6 LEU CD2 3.250 . 6.500 5.269 5.240 5.346 . 0 0 "[ . 1]" 1
44 1 6 LEU C 1 6 LEU CD1 2.750 . 5.500 3.860 3.791 3.876 . 0 0 "[ . 1]" 1
45 1 6 LEU CA 1 6 LEU CD2 2.750 . 5.500 2.357 2.326 2.396 . 0 0 "[ . 1]" 1
46 1 6 LEU CA 2 5 ILE CG2 3.000 . 6.000 3.916 3.829 4.347 . 0 0 "[ . 1]" 1
47 1 6 LEU CB 2 5 ILE CG2 3.250 . 6.500 4.289 4.168 4.497 . 0 0 "[ . 1]" 1
48 1 6 LEU CD1 2 3 GLY C 3.250 . 6.500 5.148 4.992 5.217 . 0 0 "[ . 1]" 1
49 1 6 LEU CD1 2 5 ILE CA 3.000 . 6.000 4.505 4.323 4.636 . 0 0 "[ . 1]" 1
50 1 6 LEU CD1 2 5 ILE CB 3.250 . 6.500 5.039 4.684 5.235 . 0 0 "[ . 1]" 1
51 1 6 LEU CD2 2 1 ASN CB 3.250 . 6.500 4.648 4.507 4.757 . 0 0 "[ . 1]" 1
52 1 6 LEU CD2 2 2 PHE CB 3.250 . 6.500 3.687 3.523 3.814 . 0 0 "[ . 1]" 1
53 1 6 LEU CD2 2 5 ILE CA 3.250 . 6.500 4.841 4.461 5.086 . 0 0 "[ . 1]" 1
54 1 6 LEU CD2 2 5 ILE CD1 3.250 . 6.500 4.300 4.162 4.504 . 0 0 "[ . 1]" 1
55 1 6 LEU CD2 2 5 ILE CG2 2.750 . 5.500 3.960 3.734 4.234 . 0 0 "[ . 1]" 1
56 2 1 ASN CB 2 6 LEU CA 3.250 . 6.500 3.980 3.940 4.042 . 0 0 "[ . 1]" 1
57 2 2 PHE CA 2 3 GLY C 3.250 . 6.500 3.753 3.749 3.761 . 0 0 "[ . 1]" 1
58 2 2 PHE CG 2 3 GLY CA 3.250 . 6.500 3.441 3.424 3.459 . 0 0 "[ . 1]" 1
59 2 2 PHE CG 2 4 ALA CA 3.250 . 6.500 4.490 4.470 4.513 . 0 0 "[ . 1]" 1
60 2 2 PHE CG 2 6 LEU CD1 3.250 . 6.500 3.897 3.785 4.028 . 0 0 "[ . 1]" 1
61 2 3 GLY C 2 4 ALA CB 3.250 . 6.500 2.609 2.594 2.621 . 0 0 "[ . 1]" 1
62 2 3 GLY CA 2 4 ALA CA 3.250 . 6.500 2.989 2.984 2.993 . 0 0 "[ . 1]" 1
63 2 5 ILE C 2 5 ILE CG2 3.250 . 5.500 2.572 2.559 2.592 . 0 0 "[ . 1]" 1
64 2 5 ILE CA 2 6 LEU CA 3.250 . 6.500 3.029 3.021 3.032 . 0 0 "[ . 1]" 1
65 2 5 ILE CD1 2 6 LEU CA 3.250 . 6.500 5.126 4.476 5.507 . 0 0 "[ . 1]" 1
66 2 6 LEU CA 2 6 LEU CD2 2.750 . 5.500 2.927 2.594 3.070 . 0 0 "[ . 1]" 1
stop_
save_
Contact the webmaster for help, if required. Thursday, May 9, 2024 8:18:40 PM GMT (wattos1)