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 |
|
|
452682 |
2w0n   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2w0n
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 65
_Distance_constraint_stats_list.Viol_count 65
_Distance_constraint_stats_list.Viol_total 151.943
_Distance_constraint_stats_list.Viol_max 0.822
_Distance_constraint_stats_list.Viol_rms 0.1054
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0234
_Distance_constraint_stats_list.Viol_average_violations_only 0.2338
_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 24 ILE 0.000 0.000 . 0 "[ . 1]"
1 26 GLU 0.201 0.099 9 0 "[ . 1]"
1 27 GLY 0.000 0.000 . 0 "[ . 1]"
1 28 VAL 0.000 0.000 . 0 "[ . 1]"
1 30 ALA 0.000 0.000 . 0 "[ . 1]"
1 31 VAL 0.000 0.000 . 0 "[ . 1]"
1 32 ASP 0.000 0.000 . 0 "[ . 1]"
1 33 ASP 0.000 0.000 . 0 "[ . 1]"
1 35 GLY 0.000 0.000 . 0 "[ . 1]"
1 36 GLU 0.000 0.000 . 0 "[ . 1]"
1 38 THR 0.151 0.076 10 0 "[ . 1]"
1 40 ILE 0.000 0.000 . 0 "[ . 1]"
1 41 ASN 0.000 0.000 . 0 "[ . 1]"
1 42 ASP 0.000 0.000 . 0 "[ . 1]"
1 44 ALA 0.000 0.000 . 0 "[ . 1]"
1 45 GLN 0.000 0.000 . 0 "[ . 1]"
1 46 GLU 0.017 0.017 5 0 "[ . 1]"
1 49 ASN 0.017 0.017 5 0 "[ . 1]"
1 53 SER 0.000 0.000 . 0 "[ . 1]"
1 55 ASP 0.000 0.000 . 0 "[ . 1]"
1 56 ASP 0.151 0.076 10 0 "[ . 1]"
1 57 GLU 0.000 0.000 . 0 "[ . 1]"
1 60 SER 0.000 0.000 . 0 "[ . 1]"
1 62 LEU 0.000 0.000 . 0 "[ . 1]"
1 64 HIS 0.000 0.000 . 0 "[ . 1]"
1 65 SER 0.000 0.000 . 0 "[ . 1]"
1 66 TRP 0.000 0.000 . 0 "[ . 1]"
1 67 SER 0.000 0.000 . 0 "[ . 1]"
1 68 GLN 0.000 0.000 . 0 "[ . 1]"
1 71 ASP 0.000 0.000 . 0 "[ . 1]"
1 73 SER 0.000 0.000 . 0 "[ . 1]"
1 74 GLU 0.000 0.000 . 0 "[ . 1]"
1 75 VAL 0.000 0.000 . 0 "[ . 1]"
1 76 LEU 1.390 0.160 7 0 "[ . 1]"
1 79 GLY 0.000 0.000 . 0 "[ . 1]"
1 80 THR 0.000 0.000 . 0 "[ . 1]"
1 81 PRO 0.564 0.092 8 0 "[ . 1]"
1 82 ARG 0.000 0.000 . 0 "[ . 1]"
1 84 ASP 0.000 0.000 . 0 "[ . 1]"
1 85 GLU 0.000 0.000 . 0 "[ . 1]"
1 86 GLU 12.170 0.822 10 10 [***-*****+]
1 87 ILE 0.000 0.000 . 0 "[ . 1]"
1 88 THR 12.170 0.822 10 10 [***-*****+]
1 89 ILE 0.000 0.000 . 0 "[ . 1]"
1 91 ASP 0.000 0.000 . 0 "[ . 1]"
1 93 LEU 0.000 0.000 . 0 "[ . 1]"
1 94 LEU 0.000 0.000 . 0 "[ . 1]"
1 95 LEU 0.000 0.000 . 0 "[ . 1]"
1 96 ILE 0.000 0.000 . 0 "[ . 1]"
1 97 ASN 0.076 0.036 9 0 "[ . 1]"
1 98 THR 0.152 0.061 1 0 "[ . 1]"
1 99 VAL 0.000 0.000 . 0 "[ . 1]"
1 100 PRO 2.428 0.160 7 0 "[ . 1]"
1 103 SER 0.000 0.000 . 0 "[ . 1]"
1 104 ASN 0.000 0.000 . 0 "[ . 1]"
1 107 ILE 0.000 0.000 . 0 "[ . 1]"
1 109 GLY 0.000 0.000 . 0 "[ . 1]"
1 110 ALA 0.474 0.154 3 0 "[ . 1]"
1 111 ILE 0.000 0.000 . 0 "[ . 1]"
1 112 SER 0.152 0.061 1 0 "[ . 1]"
1 113 THR 0.076 0.036 9 0 "[ . 1]"
1 115 ARG 0.201 0.099 9 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 24 ILE MG 1 26 GLU QB 2.000 . 3.000 2.036 1.805 2.286 . 0 0 "[ . 1]" 1
2 1 26 GLU QB 1 113 THR MG 3.000 . 4.500 3.127 2.563 3.361 . 0 0 "[ . 1]" 1
3 1 26 GLU HG3 1 115 ARG HD3 2.000 . 3.000 2.656 2.067 3.099 0.099 9 0 "[ . 1]" 1
4 1 27 GLY QA 1 44 ALA HA 3.000 . 4.500 3.787 2.551 4.133 . 0 0 "[ . 1]" 1
5 1 28 VAL HB 1 41 ASN QB 2.000 . 3.000 2.478 2.026 2.724 . 0 0 "[ . 1]" 1
6 1 30 ALA HA 1 111 ILE HA 2.000 . 3.000 2.633 2.168 2.921 . 0 0 "[ . 1]" 1
7 1 31 VAL HB 1 35 GLY QA 2.000 . 3.000 2.178 2.037 2.365 . 0 0 "[ . 1]" 1
8 1 32 ASP HA 1 33 ASP HA 3.000 . 4.500 4.390 4.241 4.485 . 0 0 "[ . 1]" 1
9 1 32 ASP HA 1 109 GLY QA 3.000 . 4.500 3.449 2.731 4.060 . 0 0 "[ . 1]" 1
10 1 32 ASP QB 1 36 GLU QB 3.000 . 4.500 2.980 2.675 3.403 . 0 0 "[ . 1]" 1
11 1 33 ASP HA 1 109 GLY QA 3.000 . 4.500 3.597 3.179 3.784 . 0 0 "[ . 1]" 1
12 1 33 ASP HA 1 110 ALA MB 3.000 . 4.500 3.256 2.620 3.597 . 0 0 "[ . 1]" 1
13 1 35 GLY QA 1 60 SER QB 3.000 . 4.500 3.265 2.771 3.609 . 0 0 "[ . 1]" 1
14 1 36 GLU HG3 1 38 THR MG 3.000 . 4.500 3.170 1.908 3.636 . 0 0 "[ . 1]" 1
15 1 38 THR HA 1 56 ASP HA 3.000 . 4.500 3.532 2.567 4.576 0.076 10 0 "[ . 1]" 1
16 1 38 THR HA 1 56 ASP QB 3.000 . 4.500 3.370 2.195 4.090 . 0 0 "[ . 1]" 1
17 1 40 ILE MD 1 45 GLN HA 2.000 . 3.000 2.405 2.226 2.485 . 0 0 "[ . 1]" 1
18 1 40 ILE MD 1 45 GLN HG3 2.000 . 3.000 2.033 1.845 2.243 . 0 0 "[ . 1]" 1
19 1 40 ILE MG 1 45 GLN HG3 2.000 . 3.000 2.248 1.892 2.360 . 0 0 "[ . 1]" 1
20 1 41 ASN HA 1 42 ASP HA 3.000 . 4.500 4.206 4.195 4.233 . 0 0 "[ . 1]" 1
21 1 44 ALA MB 1 45 GLN HG3 3.000 . 4.500 3.519 3.339 3.585 . 0 0 "[ . 1]" 1
22 1 45 GLN HG3 1 55 ASP QB 3.000 . 4.500 3.924 3.676 4.111 . 0 0 "[ . 1]" 1
23 1 46 GLU HA 1 46 GLU HG3 3.000 . 4.500 2.928 2.279 3.606 . 0 0 "[ . 1]" 1
24 1 46 GLU HA 1 49 ASN HA 3.000 . 4.500 4.169 3.755 4.517 0.017 5 0 "[ . 1]" 1
25 1 53 SER HA 1 56 ASP QB 3.000 . 4.500 3.333 2.721 3.867 . 0 0 "[ . 1]" 1
26 1 56 ASP QB 1 57 GLU HG3 3.000 . 4.500 3.449 2.664 4.118 . 0 0 "[ . 1]" 1
27 1 62 LEU MD1 1 87 ILE MG 2.000 . 3.000 1.785 1.568 1.918 . 0 0 "[ . 1]" 1
28 1 64 HIS HA 1 65 SER HA 3.000 . 4.500 4.359 4.298 4.465 . 0 0 "[ . 1]" 1
29 1 64 HIS HA 1 65 SER QB 3.000 . 4.500 3.954 3.823 4.072 . 0 0 "[ . 1]" 1
30 1 65 SER HA 1 66 TRP HA 3.000 . 4.500 4.280 4.227 4.352 . 0 0 "[ . 1]" 1
31 1 66 TRP HA 1 67 SER HA 3.000 . 4.500 4.324 4.223 4.482 . 0 0 "[ . 1]" 1
32 1 68 GLN QB 1 71 ASP QB 3.000 . 4.500 2.733 1.880 3.565 . 0 0 "[ . 1]" 1
33 1 68 GLN HG3 1 71 ASP QB 3.000 . 4.500 3.068 2.219 3.949 . 0 0 "[ . 1]" 1
34 1 73 SER QB 1 74 GLU HG3 3.000 . 4.500 3.941 3.536 4.125 . 0 0 "[ . 1]" 1
35 1 74 GLU HA 1 74 GLU HG3 3.000 . 4.500 2.797 2.362 3.458 . 0 0 "[ . 1]" 1
36 1 75 VAL MG2 1 82 ARG HD3 2.000 . 3.000 2.366 2.192 2.645 . 0 0 "[ . 1]" 1
37 1 76 LEU HA 1 100 PRO HD3 2.000 . 3.000 3.139 3.108 3.160 0.160 7 0 "[ . 1]" 1
38 1 79 GLY QA 1 80 THR HA 3.000 . 4.500 3.972 3.908 4.047 . 0 0 "[ . 1]" 1
39 1 79 GLY QA 1 100 PRO QB 3.000 . 4.500 3.315 3.004 3.563 . 0 0 "[ . 1]" 1
40 1 79 GLY QA 1 107 ILE MD 2.000 . 3.000 2.217 1.953 2.411 . 0 0 "[ . 1]" 1
41 1 80 THR HA 1 81 PRO HD3 3.000 . 3.000 2.253 1.990 2.662 . 0 0 "[ . 1]" 1
42 1 81 PRO HA 1 100 PRO HD3 3.000 . 4.500 4.556 4.515 4.592 0.092 8 0 "[ . 1]" 1
43 1 84 ASP QB 1 85 GLU HG3 3.000 . 4.500 4.199 4.126 4.241 . 0 0 "[ . 1]" 1
44 1 85 GLU HG3 1 95 LEU QB 2.000 . 3.000 2.846 2.576 2.922 . 0 0 "[ . 1]" 1
45 1 86 GLU HA 1 88 THR HA 3.000 . 4.500 5.251 5.166 5.322 0.822 10 10 [***-*****+] 1
46 1 86 GLU HA 1 88 THR HB 3.000 . 4.500 4.878 4.787 4.926 0.426 7 0 "[ . 1]" 1
47 1 86 GLU HG3 1 88 THR HA 3.000 . 4.500 4.569 4.392 4.657 0.157 5 0 "[ . 1]" 1
48 1 87 ILE HB 1 94 LEU QB 2.000 . 3.000 2.347 2.158 2.452 . 0 0 "[ . 1]" 1
49 1 87 ILE MG 1 94 LEU MD1 2.000 . 3.000 1.523 1.487 1.643 . 0 0 "[ . 1]" 1
50 1 88 THR HA 1 93 LEU HA 2.000 . 3.000 2.620 1.960 2.832 . 0 0 "[ . 1]" 1
51 1 88 THR MG 1 91 ASP HA 3.000 . 4.500 3.605 3.459 3.668 . 0 0 "[ . 1]" 1
52 1 88 THR MG 1 93 LEU HA 2.000 . 3.000 2.530 2.378 2.561 . 0 0 "[ . 1]" 1
53 1 89 ILE MG 1 94 LEU MD1 2.000 . 3.000 1.715 1.596 1.791 . 0 0 "[ . 1]" 1
54 1 94 LEU QB 1 96 ILE MD 2.000 . 3.000 2.200 2.056 2.323 . 0 0 "[ . 1]" 1
55 1 97 ASN HA 1 98 THR HA 3.000 . 4.500 4.286 4.255 4.314 . 0 0 "[ . 1]" 1
56 1 97 ASN HA 1 113 THR HB 3.000 . 4.500 4.489 4.403 4.536 0.036 9 0 "[ . 1]" 1
57 1 97 ASN QB 1 113 THR HB 3.000 . 4.500 2.754 2.029 4.104 . 0 0 "[ . 1]" 1
58 1 98 THR HA 1 112 SER HA 3.000 . 3.000 2.835 2.537 3.061 0.061 1 0 "[ . 1]" 1
59 1 98 THR HB 1 112 SER HA 3.000 . 4.500 3.765 2.699 4.473 . 0 0 "[ . 1]" 1
60 1 98 THR MG 1 112 SER HA 3.000 . 4.500 2.281 1.832 2.836 . 0 0 "[ . 1]" 1
61 1 99 VAL HA 1 100 PRO HD3 2.000 . 3.000 1.968 1.916 1.996 . 0 0 "[ . 1]" 1
62 1 100 PRO HA 1 100 PRO HD3 3.000 . 4.500 3.868 3.852 3.904 . 0 0 "[ . 1]" 1
63 1 100 PRO HA 1 110 ALA HA 3.000 . 3.000 2.823 2.132 3.154 0.154 3 0 "[ . 1]" 1
64 1 100 PRO QB 1 107 ILE MD 2.000 . 3.000 1.719 1.535 2.048 . 0 0 "[ . 1]" 1
65 1 103 SER HA 1 104 ASN HA 3.000 . 4.500 4.318 4.212 4.455 . 0 0 "[ . 1]" 1
stop_
save_
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