NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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400444 |
1uya   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1uya
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 79
_Distance_constraint_stats_list.Viol_count 65
_Distance_constraint_stats_list.Viol_total 36.464
_Distance_constraint_stats_list.Viol_max 0.812
_Distance_constraint_stats_list.Viol_rms 0.0331
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0046
_Distance_constraint_stats_list.Viol_average_violations_only 0.0561
_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 0.175 0.090 2 0 "[ . 1]"
1 2 ASP 0.180 0.090 2 0 "[ . 1]"
1 3 ASP 0.004 0.004 5 0 "[ . 1]"
1 4 CYS 0.488 0.102 10 0 "[ . 1]"
1 5 GLU 0.012 0.008 6 0 "[ . 1]"
1 6 LEU 0.012 0.008 6 0 "[ . 1]"
1 7 CYS 0.380 0.082 6 0 "[ . 1]"
1 8 VAL 0.183 0.050 6 0 "[ . 1]"
1 9 ASN 1.160 0.166 1 0 "[ . 1]"
1 10 VAL 1.505 0.166 1 0 "[ . 1]"
1 11 ALA 0.687 0.120 4 0 "[ . 1]"
1 12 CYS 0.275 0.102 10 0 "[ . 1]"
1 13 THR 0.850 0.812 3 1 "[ + . 1]"
1 14 GLY 0.021 0.012 8 0 "[ . 1]"
1 15 CYS 0.098 0.041 3 0 "[ . 1]"
1 16 LEU 0.812 0.812 3 1 "[ + . 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 HA 1 2 ASP H 2.000 . 3.000 2.443 2.244 3.090 0.090 2 0 "[ . 1]" 1
2 1 1 ASN QB 1 2 ASP H 2.000 . 3.500 3.092 2.281 3.586 0.086 2 0 "[ . 1]" 1
3 1 2 ASP H 1 3 ASP H 2.000 . 3.000 2.831 2.603 2.999 . 0 0 "[ . 1]" 1
4 1 2 ASP HA 1 3 ASP H 2.000 . 3.000 2.777 2.519 3.004 0.004 5 0 "[ . 1]" 1
5 1 3 ASP HA 1 4 CYS H 2.000 . 3.000 2.408 2.227 2.855 . 0 0 "[ . 1]" 1
6 1 3 ASP HB2 1 4 CYS H 2.000 . 5.000 4.390 3.531 4.685 . 0 0 "[ . 1]" 1
7 1 3 ASP HB3 1 4 CYS H 2.000 . 5.000 3.910 2.004 4.668 . 0 0 "[ . 1]" 1
8 1 4 CYS H 1 4 CYS QB 2.000 . 3.000 2.315 1.917 3.007 0.083 6 0 "[ . 1]" 1
9 1 4 CYS H 1 5 GLU H 2.000 . 5.000 4.199 2.236 4.696 . 0 0 "[ . 1]" 1
10 1 4 CYS HA 1 4 CYS QB 2.000 . 3.000 2.191 2.169 2.205 . 0 0 "[ . 1]" 1
11 1 4 CYS HA 1 5 GLU H 2.000 . 4.000 2.533 2.206 3.514 . 0 0 "[ . 1]" 1
12 1 4 CYS QB 1 5 GLU H 2.000 . 4.000 3.168 2.381 3.759 . 0 0 "[ . 1]" 1
13 1 4 CYS QB 1 12 CYS QB 2.000 . 3.500 2.247 1.898 3.106 0.102 10 0 "[ . 1]" 1
14 1 5 GLU H 1 6 LEU H 2.000 . 3.000 2.597 2.290 2.986 . 0 0 "[ . 1]" 1
15 1 5 GLU HA 1 6 LEU H 2.000 . 4.000 3.571 3.519 3.593 . 0 0 "[ . 1]" 1
16 1 5 GLU HA 1 7 CYS H 2.000 . 5.000 4.480 3.709 4.959 . 0 0 "[ . 1]" 1
17 1 5 GLU QB 1 6 LEU H 2.000 . 4.500 2.331 1.992 3.509 0.008 6 0 "[ . 1]" 1
18 1 5 GLU QB 1 6 LEU HG 2.000 . 5.500 4.359 2.533 5.333 . 0 0 "[ . 1]" 1
19 1 5 GLU QG 1 6 LEU MD1 2.000 . 5.500 3.431 2.086 5.493 . 0 0 "[ . 1]" 1
20 1 5 GLU QG 1 6 LEU MD2 2.000 . 5.500 4.835 4.143 5.251 . 0 0 "[ . 1]" 1
21 1 5 GLU QG 1 6 LEU HG 2.000 . 5.500 4.132 3.025 4.994 . 0 0 "[ . 1]" 1
22 1 6 LEU H 1 7 CYS H 2.000 . 4.000 3.017 2.754 3.585 . 0 0 "[ . 1]" 1
23 1 6 LEU HA 1 7 CYS H 2.000 . 3.000 2.795 2.579 2.987 . 0 0 "[ . 1]" 1
24 1 6 LEU HB2 1 7 CYS H 2.000 . 5.000 4.381 4.107 4.576 . 0 0 "[ . 1]" 1
25 1 6 LEU HB3 1 7 CYS H 2.000 . 5.000 4.309 4.173 4.461 . 0 0 "[ . 1]" 1
26 1 6 LEU HB3 1 8 VAL H 2.000 . 5.000 4.605 3.960 4.914 . 0 0 "[ . 1]" 1
27 1 7 CYS H 1 7 CYS HB2 2.000 . 3.000 2.999 2.918 3.082 0.082 6 0 "[ . 1]" 1
28 1 7 CYS H 1 7 CYS HB3 2.000 . 5.000 3.986 3.952 4.013 . 0 0 "[ . 1]" 1
29 1 7 CYS H 1 8 VAL H 2.000 . 3.000 2.966 2.838 3.050 0.050 6 0 "[ . 1]" 1
30 1 7 CYS HA 1 7 CYS HB3 2.000 . 3.000 2.776 2.650 2.860 . 0 0 "[ . 1]" 1
31 1 7 CYS HA 1 8 VAL H 2.000 . 3.000 2.796 2.694 2.940 . 0 0 "[ . 1]" 1
32 1 7 CYS HA 1 8 VAL HA 2.000 . 5.000 4.757 4.655 4.872 . 0 0 "[ . 1]" 1
33 1 7 CYS HA 1 9 ASN H 2.000 . 5.000 3.344 2.980 4.008 . 0 0 "[ . 1]" 1
34 1 7 CYS HA 1 12 CYS QB 2.000 . 5.500 3.680 2.062 5.420 . 0 0 "[ . 1]" 1
35 1 7 CYS HA 1 15 CYS QB 2.000 . 5.500 4.037 2.555 4.936 . 0 0 "[ . 1]" 1
36 1 7 CYS HB2 1 8 VAL H 2.000 . 5.000 4.375 4.196 4.485 . 0 0 "[ . 1]" 1
37 1 7 CYS HB2 1 15 CYS QB 2.000 . 5.500 4.862 4.445 5.194 . 0 0 "[ . 1]" 1
38 1 7 CYS HB3 1 8 VAL H 2.000 . 5.000 4.320 4.292 4.391 . 0 0 "[ . 1]" 1
39 1 7 CYS HB3 1 15 CYS QB 2.000 . 4.500 4.300 3.537 4.541 0.041 3 0 "[ . 1]" 1
40 1 8 VAL HA 1 9 ASN H 2.000 . 4.000 3.397 3.007 3.602 . 0 0 "[ . 1]" 1
41 1 8 VAL HB 1 9 ASN H 2.000 . 4.000 3.104 2.220 4.011 0.011 8 0 "[ . 1]" 1
42 1 8 VAL QG 1 9 ASN H 2.000 . 4.500 3.369 2.820 3.747 . 0 0 "[ . 1]" 1
43 1 8 VAL QG 1 9 ASN HB2 2.000 . 5.500 3.964 2.535 5.124 . 0 0 "[ . 1]" 1
44 1 8 VAL QG 1 9 ASN HB3 2.000 . 5.500 3.446 2.498 4.171 . 0 0 "[ . 1]" 1
45 1 8 VAL QG 1 9 ASN HD22 2.000 . 5.500 4.799 1.997 5.540 0.040 4 0 "[ . 1]" 1
46 1 9 ASN H 1 10 VAL H 2.000 . 4.000 4.069 3.954 4.166 0.166 1 0 "[ . 1]" 1
47 1 9 ASN HA 1 10 VAL H 2.000 . 3.000 2.593 2.204 3.046 0.046 3 0 "[ . 1]" 1
48 1 9 ASN HB2 1 10 VAL H 2.000 . 4.000 3.133 1.972 4.104 0.104 4 0 "[ . 1]" 1
49 1 9 ASN HB2 1 11 ALA H 2.000 . 5.000 3.944 2.703 4.878 . 0 0 "[ . 1]" 1
50 1 9 ASN HB3 1 10 VAL H 2.000 . 5.000 3.484 2.166 4.374 . 0 0 "[ . 1]" 1
51 1 9 ASN HB3 1 11 ALA H 2.000 . 5.000 4.223 2.481 5.014 0.014 2 0 "[ . 1]" 1
52 1 9 ASN HD22 1 11 ALA MB 2.000 . 4.500 3.491 2.232 4.556 0.056 1 0 "[ . 1]" 1
53 1 10 VAL HA 1 11 ALA H 2.000 . 3.000 2.812 2.650 3.041 0.041 7 0 "[ . 1]" 1
54 1 10 VAL HA 1 11 ALA MB 2.000 . 5.500 4.473 4.309 4.621 . 0 0 "[ . 1]" 1
55 1 10 VAL HA 1 12 CYS H 2.000 . 4.000 3.637 3.242 4.014 0.014 4 0 "[ . 1]" 1
56 1 10 VAL HA 1 15 CYS QB 2.000 . 4.500 3.985 2.833 4.387 . 0 0 "[ . 1]" 1
57 1 10 VAL HB 1 11 ALA H 2.000 . 5.000 4.337 3.922 4.681 . 0 0 "[ . 1]" 1
58 1 10 VAL MG1 1 11 ALA H 2.000 . 4.500 3.976 3.668 4.226 . 0 0 "[ . 1]" 1
59 1 10 VAL MG2 1 11 ALA H 2.000 . 4.500 4.137 3.914 4.351 . 0 0 "[ . 1]" 1
60 1 10 VAL MG2 1 11 ALA HA 2.000 . 5.500 4.960 3.884 5.620 0.120 4 0 "[ . 1]" 1
61 1 11 ALA H 1 12 CYS H 2.000 . 3.000 2.590 2.115 2.954 . 0 0 "[ . 1]" 1
62 1 11 ALA HA 1 12 CYS H 2.000 . 3.000 2.923 2.697 3.006 0.006 3 0 "[ . 1]" 1
63 1 11 ALA MB 1 12 CYS H 2.000 . 4.500 3.636 3.585 3.725 . 0 0 "[ . 1]" 1
64 1 12 CYS H 1 13 THR H 2.000 . 5.000 4.453 4.378 4.533 . 0 0 "[ . 1]" 1
65 1 12 CYS HA 1 13 THR H 2.000 . 3.000 2.402 2.250 2.490 . 0 0 "[ . 1]" 1
66 1 12 CYS HA 1 13 THR HA 2.000 . 5.000 4.439 4.421 4.464 . 0 0 "[ . 1]" 1
67 1 12 CYS HA 1 13 THR MG 2.000 . 5.500 4.318 3.361 5.307 . 0 0 "[ . 1]" 1
68 1 12 CYS QB 1 13 THR H 2.000 . 3.500 3.095 2.485 3.497 . 0 0 "[ . 1]" 1
69 1 13 THR H 1 14 GLY H 2.000 . 4.000 3.194 2.942 3.954 . 0 0 "[ . 1]" 1
70 1 13 THR HA 1 14 GLY H 2.000 . 3.000 2.851 2.450 3.012 0.012 8 0 "[ . 1]" 1
71 1 13 THR HA 1 15 CYS H 2.000 . 4.000 3.715 3.447 4.016 0.016 9 0 "[ . 1]" 1
72 1 13 THR HA 1 16 LEU MD1 2.000 . 5.500 4.533 3.045 6.312 0.812 3 1 "[ + . 1]" 1
73 1 13 THR MG 1 14 GLY H 2.000 . 4.500 3.959 3.312 4.424 . 0 0 "[ . 1]" 1
74 1 14 GLY H 1 15 CYS H 2.000 . 3.000 2.228 1.994 2.479 0.006 7 0 "[ . 1]" 1
75 1 14 GLY HA2 1 15 CYS H 2.000 . 4.000 3.053 2.805 3.342 . 0 0 "[ . 1]" 1
76 1 14 GLY HA3 1 15 CYS H 2.000 . 4.000 3.453 3.253 3.567 . 0 0 "[ . 1]" 1
77 1 15 CYS H 1 16 LEU H 2.000 . 3.000 2.780 2.375 2.932 . 0 0 "[ . 1]" 1
78 1 15 CYS HA 1 16 LEU H 2.000 . 3.000 2.783 2.512 2.948 . 0 0 "[ . 1]" 1
79 1 15 CYS QB 1 16 LEU H 2.000 . 4.500 3.885 3.787 4.018 . 0 0 "[ . 1]" 1
stop_
save_
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