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 |
|
|
371060 |
1c9a   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1c9a
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 88
_Distance_constraint_stats_list.Viol_count 447
_Distance_constraint_stats_list.Viol_total 1097.622
_Distance_constraint_stats_list.Viol_max 0.412
_Distance_constraint_stats_list.Viol_rms 0.0753
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0312
_Distance_constraint_stats_list.Viol_average_violations_only 0.1228
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ASN 1.336 0.086 8 0 "[ . 1 . 2]"
1 3 LEU 3.904 0.186 6 0 "[ . 1 . 2]"
1 4 TRP 22.377 0.412 6 0 "[ . 1 . 2]"
1 5 ALA 7.425 0.412 6 0 "[ . 1 . 2]"
1 6 THR 10.003 0.271 19 0 "[ . 1 . 2]"
1 7 GLY 4.583 0.271 19 0 "[ . 1 . 2]"
1 8 HIS 15.952 0.324 16 0 "[ . 1 . 2]"
1 9 PHE 18.705 0.366 9 0 "[ . 1 . 2]"
1 10 MET 6.700 0.366 9 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 GLY QA 1 2 ASN H 2.500 . 3.700 2.407 2.163 2.923 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY QA 1 3 LEU H 4.000 . 6.000 4.849 4.660 5.255 . 0 0 "[ . 1 . 2]" 1
3 1 2 ASN H 1 2 ASN QB 2.500 . 3.700 2.525 2.205 2.943 . 0 0 "[ . 1 . 2]" 1
4 1 2 ASN H 1 3 LEU H 4.000 . 5.000 4.287 4.156 4.389 . 0 0 "[ . 1 . 2]" 1
5 1 2 ASN H 1 5 ALA MB 4.000 . 6.500 4.793 3.981 5.223 . 0 0 "[ . 1 . 2]" 1
6 1 2 ASN HA 1 3 LEU H 2.500 . 2.700 2.231 2.176 2.253 . 0 0 "[ . 1 . 2]" 1
7 1 2 ASN HA 1 4 TRP H 3.000 . 3.500 3.392 3.303 3.586 0.086 8 0 "[ . 1 . 2]" 1
8 1 2 ASN HA 1 4 TRP HD1 3.000 . 3.500 3.555 3.512 3.583 0.083 19 0 "[ . 1 . 2]" 1
9 1 2 ASN QB 1 2 ASN HD21 2.500 . 3.700 2.285 2.219 2.368 . 0 0 "[ . 1 . 2]" 1
10 1 2 ASN QB 1 2 ASN HD22 2.500 . 3.700 3.283 3.271 3.316 . 0 0 "[ . 1 . 2]" 1
11 1 2 ASN QB 1 3 LEU H 3.000 . 4.500 3.638 3.498 3.700 . 0 0 "[ . 1 . 2]" 1
12 1 2 ASN QB 1 4 TRP H 3.000 . 4.500 3.911 3.835 4.040 . 0 0 "[ . 1 . 2]" 1
13 1 2 ASN QB 1 4 TRP HD1 3.000 . 4.500 2.836 2.542 3.717 . 0 0 "[ . 1 . 2]" 1
14 1 2 ASN HD21 1 5 ALA MB 3.000 . 5.000 3.446 2.208 4.011 . 0 0 "[ . 1 . 2]" 1
15 1 2 ASN HD22 1 5 ALA MB 4.000 . 6.500 4.574 3.212 5.348 . 0 0 "[ . 1 . 2]" 1
16 1 3 LEU H 1 3 LEU QB 2.500 . 3.700 2.276 2.084 2.744 . 0 0 "[ . 1 . 2]" 1
17 1 3 LEU H 1 3 LEU MD1 4.000 . 6.000 3.973 3.470 4.171 . 0 0 "[ . 1 . 2]" 1
18 1 3 LEU H 1 3 LEU MD2 4.000 . 6.000 3.528 1.752 4.097 0.048 13 0 "[ . 1 . 2]" 1
19 1 3 LEU H 1 3 LEU HG 3.000 . 3.500 3.119 1.821 3.575 0.075 2 0 "[ . 1 . 2]" 1
20 1 3 LEU H 1 4 TRP H 2.500 . 2.700 2.018 1.901 2.077 . 0 0 "[ . 1 . 2]" 1
21 1 3 LEU H 1 4 TRP HD1 3.000 . 3.500 3.522 3.363 3.575 0.075 13 0 "[ . 1 . 2]" 1
22 1 3 LEU QB 1 4 TRP H 3.000 . 4.500 3.076 2.633 3.542 . 0 0 "[ . 1 . 2]" 1
23 1 3 LEU MD2 1 6 THR MG 4.000 . 8.000 5.430 5.361 5.475 . 0 0 "[ . 1 . 2]" 1
24 1 3 LEU HG 1 4 TRP H 3.000 . 3.500 3.137 2.763 3.543 0.043 4 0 "[ . 1 . 2]" 1
25 1 3 LEU HG 1 4 TRP HD1 4.000 . 5.000 5.100 5.037 5.186 0.186 6 0 "[ . 1 . 2]" 1
26 1 4 TRP H 1 4 TRP HB2 3.000 . 3.500 3.535 3.521 3.596 0.096 14 0 "[ . 1 . 2]" 1
27 1 4 TRP H 1 4 TRP HB3 2.500 . 2.700 2.391 2.271 2.472 . 0 0 "[ . 1 . 2]" 1
28 1 4 TRP H 1 4 TRP HD1 2.500 . 2.700 2.249 2.175 2.370 . 0 0 "[ . 1 . 2]" 1
29 1 4 TRP HA 1 4 TRP HD1 4.000 . 5.000 3.716 3.657 3.906 . 0 0 "[ . 1 . 2]" 1
30 1 4 TRP HA 1 4 TRP HE3 4.000 . 5.000 5.018 4.788 5.063 0.063 19 0 "[ . 1 . 2]" 1
31 1 4 TRP HA 1 6 THR H 3.000 . 3.500 3.057 2.952 3.258 . 0 0 "[ . 1 . 2]" 1
32 1 4 TRP HA 1 7 GLY H 3.000 . 3.500 2.836 2.607 3.101 . 0 0 "[ . 1 . 2]" 1
33 1 4 TRP HB2 1 4 TRP HD1 3.000 . 3.500 3.700 3.651 3.804 0.304 14 0 "[ . 1 . 2]" 1
34 1 4 TRP HB2 1 4 TRP HE3 2.500 . 2.700 2.737 2.542 2.814 0.114 19 0 "[ . 1 . 2]" 1
35 1 4 TRP HB2 1 6 THR H 4.000 . 5.000 4.786 4.585 5.082 0.082 1 0 "[ . 1 . 2]" 1
36 1 4 TRP HB3 1 4 TRP HE3 3.000 . 3.500 3.177 3.017 3.536 0.036 14 0 "[ . 1 . 2]" 1
37 1 4 TRP HB3 1 6 THR H 4.000 . 5.000 5.181 5.146 5.217 0.217 8 0 "[ . 1 . 2]" 1
38 1 4 TRP HD1 1 5 ALA HA 2.500 . 2.700 3.069 3.035 3.112 0.412 6 0 "[ . 1 . 2]" 1
39 1 4 TRP HD1 1 5 ALA MB 3.000 . 5.000 2.656 2.247 2.882 . 0 0 "[ . 1 . 2]" 1
40 1 5 ALA H 1 5 ALA MB 2.500 . 3.700 2.017 1.908 2.170 . 0 0 "[ . 1 . 2]" 1
41 1 5 ALA HA 1 7 GLY H 4.000 . 5.000 4.888 4.696 5.023 0.023 13 0 "[ . 1 . 2]" 1
42 1 5 ALA HA 1 8 HIS H 4.000 . 5.000 4.518 4.406 4.583 . 0 0 "[ . 1 . 2]" 1
43 1 5 ALA MB 1 6 THR H 2.500 . 4.200 3.216 3.058 3.337 . 0 0 "[ . 1 . 2]" 1
44 1 5 ALA MB 1 7 GLY H 4.000 . 6.500 4.869 4.731 5.052 . 0 0 "[ . 1 . 2]" 1
45 1 6 THR H 1 6 THR HB 2.500 . 2.700 2.220 2.185 2.272 . 0 0 "[ . 1 . 2]" 1
46 1 6 THR H 1 6 THR MG 3.000 . 4.500 3.315 2.843 3.577 . 0 0 "[ . 1 . 2]" 1
47 1 6 THR H 1 7 GLY H 2.500 . 2.700 1.988 1.923 2.066 . 0 0 "[ . 1 . 2]" 1
48 1 6 THR H 1 7 GLY QA 4.000 . 6.000 3.928 3.895 3.966 . 0 0 "[ . 1 . 2]" 1
49 1 6 THR HA 1 7 GLY H 3.000 . 3.500 3.532 3.517 3.545 0.045 4 0 "[ . 1 . 2]" 1
50 1 6 THR HA 1 8 HIS H 3.000 . 3.500 3.580 3.537 3.638 0.138 19 0 "[ . 1 . 2]" 1
51 1 6 THR HA 1 8 HIS HD2 4.000 . 5.000 2.736 2.428 3.255 . 0 0 "[ . 1 . 2]" 1
52 1 6 THR HA 1 9 PHE H 3.000 . 3.500 3.484 3.211 3.562 0.062 17 0 "[ . 1 . 2]" 1
53 1 6 THR HA 1 9 PHE QD 4.000 . 7.000 5.231 4.094 5.827 . 0 0 "[ . 1 . 2]" 1
54 1 6 THR HB 1 7 GLY H 2.500 . 2.700 2.811 2.739 2.971 0.271 19 0 "[ . 1 . 2]" 1
55 1 6 THR HB 1 8 HIS H 4.000 . 5.000 4.851 4.793 4.921 . 0 0 "[ . 1 . 2]" 1
56 1 6 THR HB 1 8 HIS HD2 4.000 . 5.000 5.052 4.813 5.120 0.120 9 0 "[ . 1 . 2]" 1
57 1 6 THR MG 1 7 GLY H 3.000 . 5.000 2.518 1.808 3.081 . 0 0 "[ . 1 . 2]" 1
58 1 6 THR MG 1 8 HIS H 4.000 . 6.500 4.131 3.918 4.256 . 0 0 "[ . 1 . 2]" 1
59 1 7 GLY H 1 8 HIS H 2.500 . 2.700 2.783 2.743 2.839 0.139 19 0 "[ . 1 . 2]" 1
60 1 7 GLY QA 1 8 HIS H 2.500 . 3.700 2.881 2.843 2.895 . 0 0 "[ . 1 . 2]" 1
61 1 7 GLY QA 1 8 HIS HD2 4.000 . 6.000 5.207 4.979 5.404 . 0 0 "[ . 1 . 2]" 1
62 1 7 GLY QA 1 9 PHE H 4.000 . 6.000 4.228 4.146 4.364 . 0 0 "[ . 1 . 2]" 1
63 1 7 GLY QA 1 10 MET H 3.000 . 4.500 3.128 3.010 3.317 . 0 0 "[ . 1 . 2]" 1
64 1 8 HIS H 1 8 HIS HB2 3.000 . 3.500 3.448 3.428 3.476 . 0 0 "[ . 1 . 2]" 1
65 1 8 HIS H 1 8 HIS HB3 2.500 . 2.700 2.130 2.098 2.183 . 0 0 "[ . 1 . 2]" 1
66 1 8 HIS H 1 8 HIS HD2 3.000 . 3.500 2.907 2.731 3.090 . 0 0 "[ . 1 . 2]" 1
67 1 8 HIS H 1 9 PHE H 2.500 . 2.700 2.701 2.628 2.732 0.032 12 0 "[ . 1 . 2]" 1
68 1 8 HIS HA 1 9 PHE H 3.000 . 3.500 3.552 3.546 3.558 0.058 8 0 "[ . 1 . 2]" 1
69 1 8 HIS HA 1 10 MET H 4.000 . 5.000 4.021 3.751 4.244 . 0 0 "[ . 1 . 2]" 1
70 1 8 HIS HB2 1 8 HIS HD2 3.000 . 3.500 3.775 3.723 3.824 0.324 16 0 "[ . 1 . 2]" 1
71 1 8 HIS HB2 1 9 PHE H 3.000 . 3.500 3.732 3.721 3.742 0.242 16 0 "[ . 1 . 2]" 1
72 1 8 HIS HB3 1 8 HIS HD2 3.000 . 3.500 2.718 2.682 2.762 . 0 0 "[ . 1 . 2]" 1
73 1 9 PHE H 1 9 PHE HB2 3.000 . 3.500 1.924 1.843 1.988 . 0 0 "[ . 1 . 2]" 1
74 1 9 PHE H 1 9 PHE HB3 2.500 . 2.700 2.978 2.910 3.038 0.338 19 0 "[ . 1 . 2]" 1
75 1 9 PHE H 1 9 PHE QD 3.000 . 5.500 3.708 3.508 3.971 . 0 0 "[ . 1 . 2]" 1
76 1 9 PHE H 1 10 MET H 2.500 . 2.700 2.397 2.268 2.566 . 0 0 "[ . 1 . 2]" 1
77 1 9 PHE HA 1 10 MET H 3.000 . 3.500 3.405 3.376 3.445 . 0 0 "[ . 1 . 2]" 1
78 1 9 PHE HB2 1 9 PHE QE 2.500 . 4.700 4.508 4.431 4.548 . 0 0 "[ . 1 . 2]" 1
79 1 9 PHE HB2 1 10 MET H 3.000 . 3.500 3.537 3.517 3.554 0.054 19 0 "[ . 1 . 2]" 1
80 1 9 PHE HB2 1 10 MET HA 4.000 . 5.000 5.298 5.261 5.366 0.366 9 0 "[ . 1 . 2]" 1
81 1 9 PHE HB3 1 9 PHE QE 2.500 . 4.700 4.477 4.427 4.545 . 0 0 "[ . 1 . 2]" 1
82 1 9 PHE HB3 1 10 MET H 3.000 . 3.500 3.336 3.069 3.481 . 0 0 "[ . 1 . 2]" 1
83 1 9 PHE HB3 1 10 MET HA 4.000 . 5.000 4.072 4.032 4.113 . 0 0 "[ . 1 . 2]" 1
84 1 9 PHE QD 1 10 MET H 3.000 . 5.500 4.657 4.494 4.742 . 0 0 "[ . 1 . 2]" 1
85 1 10 MET H 1 10 MET HB2 2.500 . 2.700 2.205 2.150 2.334 . 0 0 "[ . 1 . 2]" 1
86 1 10 MET H 1 10 MET HB3 3.000 . 3.500 3.233 2.941 3.514 0.014 13 0 "[ . 1 . 2]" 1
87 1 10 MET H 1 10 MET HG2 4.000 . 5.000 4.166 3.225 4.718 . 0 0 "[ . 1 . 2]" 1
88 1 10 MET H 1 10 MET HG3 4.000 . 5.000 4.067 3.167 4.616 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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