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 |
|
|
401367 |
1vm3   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1vm3
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 97
_Distance_constraint_stats_list.Viol_count 46
_Distance_constraint_stats_list.Viol_total 6.029
_Distance_constraint_stats_list.Viol_max 0.064
_Distance_constraint_stats_list.Viol_rms 0.0098
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0025
_Distance_constraint_stats_list.Viol_average_violations_only 0.0262
_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 LEU 0.164 0.048 5 0 "[ .]"
1 3 PHE 0.139 0.048 5 0 "[ .]"
1 4 ASP 0.035 0.019 4 0 "[ .]"
1 5 ILE 0.048 0.019 5 0 "[ .]"
1 6 VAL 0.012 0.012 1 0 "[ .]"
1 7 LYS 0.126 0.023 2 0 "[ .]"
1 8 SER 0.302 0.064 5 0 "[ .]"
1 9 LEU 0.418 0.054 1 0 "[ .]"
1 10 VAL 0.186 0.036 1 0 "[ .]"
1 11 SER 0.456 0.064 5 0 "[ .]"
1 12 ASP 0.146 0.043 2 0 "[ .]"
1 13 PHE 0.118 0.043 2 0 "[ .]"
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 LEU H 2.500 . 3.400 2.367 2.129 2.600 . 0 0 "[ .]" 1
2 1 2 LEU H 1 2 LEU QB 2.500 . 2.900 2.134 2.117 2.149 . 0 0 "[ .]" 1
3 1 2 LEU H 1 2 LEU QD 3.000 . 4.500 3.312 3.248 3.361 . 0 0 "[ .]" 1
4 1 2 LEU H 1 3 PHE H 2.500 . 2.900 2.678 2.334 2.890 . 0 0 "[ .]" 1
5 1 2 LEU HA 1 3 PHE H 3.000 . 3.500 3.514 3.431 3.548 0.048 5 0 "[ .]" 1
6 1 2 LEU HA 1 5 ILE H 3.000 . 3.500 3.460 3.341 3.519 0.019 5 0 "[ .]" 1
7 1 2 LEU HA 1 5 ILE HB 3.000 . 3.500 3.336 3.185 3.461 . 0 0 "[ .]" 1
8 1 2 LEU QB 1 3 PHE H 3.000 . 3.500 2.651 2.411 3.039 . 0 0 "[ .]" 1
9 1 3 PHE H 1 3 PHE QB 2.500 . 2.900 2.218 2.195 2.255 . 0 0 "[ .]" 1
10 1 3 PHE H 1 4 ASP H 2.500 . 2.900 2.705 2.623 2.761 . 0 0 "[ .]" 1
11 1 3 PHE HA 1 3 PHE QD 2.500 . 3.200 2.820 2.594 2.981 . 0 0 "[ .]" 1
12 1 3 PHE HA 1 4 ASP H 3.000 . 3.500 3.445 3.436 3.467 . 0 0 "[ .]" 1
13 1 3 PHE HA 1 6 VAL H 3.000 . 3.500 3.191 3.127 3.332 . 0 0 "[ .]" 1
14 1 3 PHE HA 1 6 VAL HB 3.000 . 3.500 3.058 2.751 3.382 . 0 0 "[ .]" 1
15 1 3 PHE HA 1 6 VAL QG 3.000 . 5.500 2.300 2.188 2.479 . 0 0 "[ .]" 1
16 1 3 PHE HA 1 7 LYS H 4.000 . 6.000 4.572 4.443 4.780 . 0 0 "[ .]" 1
17 1 3 PHE QB 1 4 ASP H 3.000 . 3.500 2.986 2.926 3.017 . 0 0 "[ .]" 1
18 1 3 PHE QD 1 6 VAL QG 3.000 . 5.500 3.422 3.095 3.693 . 0 0 "[ .]" 1
19 1 3 PHE QE 1 6 VAL QG 3.000 . 5.500 3.602 3.176 3.809 . 0 0 "[ .]" 1
20 1 4 ASP H 1 4 ASP QB 3.000 . 3.500 2.534 2.315 2.619 . 0 0 "[ .]" 1
21 1 4 ASP H 1 5 ILE H 2.500 . 2.900 2.558 2.496 2.616 . 0 0 "[ .]" 1
22 1 4 ASP HA 1 5 ILE H 3.000 . 3.500 3.494 3.466 3.519 0.019 4 0 "[ .]" 1
23 1 4 ASP HA 1 7 LYS H 3.000 . 3.500 3.419 3.308 3.508 0.008 4 0 "[ .]" 1
24 1 4 ASP HA 1 7 LYS QB 3.000 . 3.500 2.911 2.681 3.046 . 0 0 "[ .]" 1
25 1 4 ASP HA 1 8 SER H 4.000 . 6.000 4.560 4.267 4.867 . 0 0 "[ .]" 1
26 1 4 ASP QB 1 5 ILE H 3.000 . 3.500 2.826 2.693 2.939 . 0 0 "[ .]" 1
27 1 5 ILE H 1 5 ILE HB 2.500 . 2.900 2.096 2.083 2.111 . 0 0 "[ .]" 1
28 1 5 ILE H 1 5 ILE MD 3.000 . 4.000 2.416 2.360 2.469 . 0 0 "[ .]" 1
29 1 5 ILE H 1 5 ILE QG 3.000 . 4.000 3.658 3.655 3.660 . 0 0 "[ .]" 1
30 1 5 ILE H 1 5 ILE MG 3.000 . 4.000 3.479 3.469 3.490 . 0 0 "[ .]" 1
31 1 5 ILE H 1 6 VAL H 2.500 . 2.900 2.404 2.340 2.471 . 0 0 "[ .]" 1
32 1 5 ILE HA 1 6 VAL H 3.000 . 3.500 3.482 3.475 3.491 . 0 0 "[ .]" 1
33 1 5 ILE HA 1 8 SER H 3.000 . 3.500 3.336 3.267 3.419 . 0 0 "[ .]" 1
34 1 5 ILE HA 1 8 SER QB 3.000 . 3.500 2.724 2.570 2.852 . 0 0 "[ .]" 1
35 1 5 ILE HB 1 5 ILE MD 2.500 . 3.200 2.289 2.268 2.305 . 0 0 "[ .]" 1
36 1 5 ILE HB 1 6 VAL QG 3.000 . 5.800 3.488 3.439 3.546 . 0 0 "[ .]" 1
37 1 6 VAL H 1 6 VAL QG 2.500 . 3.400 1.953 1.819 2.087 . 0 0 "[ .]" 1
38 1 6 VAL H 1 7 LYS H 2.500 . 2.900 2.445 2.389 2.482 . 0 0 "[ .]" 1
39 1 6 VAL H 1 9 LEU H 4.000 . 5.000 4.667 4.549 4.745 . 0 0 "[ .]" 1
40 1 6 VAL HA 1 7 LYS H 3.000 . 3.500 3.488 3.477 3.512 0.012 1 0 "[ .]" 1
41 1 6 VAL HA 1 9 LEU H 3.000 . 3.500 3.396 3.356 3.447 . 0 0 "[ .]" 1
42 1 6 VAL HA 1 9 LEU QB 3.000 . 3.500 2.305 2.290 2.316 . 0 0 "[ .]" 1
43 1 6 VAL HA 1 9 LEU HG 3.000 . 4.500 4.356 4.287 4.398 . 0 0 "[ .]" 1
44 1 6 VAL HB 1 7 LYS H 2.500 . 3.900 2.881 2.764 2.927 . 0 0 "[ .]" 1
45 1 6 VAL QG 1 7 LYS H 3.000 . 4.500 3.376 3.334 3.399 . 0 0 "[ .]" 1
46 1 7 LYS H 1 7 LYS QB 2.500 . 2.900 2.272 2.235 2.289 . 0 0 "[ .]" 1
47 1 7 LYS H 1 7 LYS QG 4.000 . 6.000 3.755 2.749 4.062 . 0 0 "[ .]" 1
48 1 7 LYS H 1 8 SER H 2.500 . 2.900 2.375 2.362 2.379 . 0 0 "[ .]" 1
49 1 7 LYS HA 1 8 SER H 3.000 . 3.500 3.461 3.454 3.471 . 0 0 "[ .]" 1
50 1 7 LYS HA 1 10 VAL H 3.000 . 3.500 3.475 3.455 3.503 0.003 1 0 "[ .]" 1
51 1 7 LYS HA 1 10 VAL HB 3.000 . 3.500 3.255 3.209 3.362 . 0 0 "[ .]" 1
52 1 7 LYS HA 1 10 VAL QG 3.000 . 4.500 2.952 2.938 2.982 . 0 0 "[ .]" 1
53 1 7 LYS HA 1 11 SER H 4.000 . 5.000 5.020 5.017 5.023 0.023 2 0 "[ .]" 1
54 1 7 LYS QB 1 8 SER H 3.000 . 4.500 2.945 2.904 2.983 . 0 0 "[ .]" 1
55 1 8 SER H 1 8 SER QB 2.500 . 2.900 2.316 2.291 2.330 . 0 0 "[ .]" 1
56 1 8 SER H 1 9 LEU H 2.500 . 2.900 2.170 2.165 2.178 . 0 0 "[ .]" 1
57 1 8 SER H 1 9 LEU MD2 4.000 . 6.500 5.429 5.417 5.441 . 0 0 "[ .]" 1
58 1 8 SER HA 1 9 LEU H 3.000 . 3.500 3.397 3.395 3.400 . 0 0 "[ .]" 1
59 1 8 SER HA 1 11 SER H 3.000 . 3.500 3.560 3.554 3.564 0.064 5 0 "[ .]" 1
60 1 8 SER QB 1 9 LEU H 3.000 . 3.500 2.953 2.946 2.963 . 0 0 "[ .]" 1
61 1 9 LEU H 1 9 LEU QB 2.500 . 2.900 2.044 2.042 2.045 . 0 0 "[ .]" 1
62 1 9 LEU H 1 9 LEU MD2 4.000 . 5.500 3.993 3.981 4.008 . 0 0 "[ .]" 1
63 1 9 LEU H 1 9 LEU HG 3.000 . 3.900 3.952 3.950 3.954 0.054 1 0 "[ .]" 1
64 1 9 LEU H 1 10 VAL H 2.500 . 2.900 2.446 2.423 2.482 . 0 0 "[ .]" 1
65 1 9 LEU H 1 10 VAL QG 4.000 . 6.500 4.003 3.984 4.016 . 0 0 "[ .]" 1
66 1 9 LEU H 1 11 SER H 4.000 . 6.000 4.000 3.975 4.014 . 0 0 "[ .]" 1
67 1 9 LEU H 1 12 ASP H 4.000 . 5.000 4.985 4.898 5.015 0.015 3 0 "[ .]" 1
68 1 9 LEU HA 1 9 LEU MD1 3.000 . 4.500 2.395 2.345 2.432 . 0 0 "[ .]" 1
69 1 9 LEU HA 1 9 LEU HG 3.000 . 3.500 3.349 3.343 3.358 . 0 0 "[ .]" 1
70 1 9 LEU HA 1 10 VAL H 3.000 . 3.500 3.525 3.519 3.536 0.036 1 0 "[ .]" 1
71 1 9 LEU HA 1 12 ASP H 4.000 . 5.000 3.329 3.245 3.364 . 0 0 "[ .]" 1
72 1 9 LEU HA 1 13 PHE QD 4.000 . 6.500 4.544 4.459 4.597 . 0 0 "[ .]" 1
73 1 9 LEU QB 1 9 LEU MD1 3.000 . 3.800 2.245 2.226 2.270 . 0 0 "[ .]" 1
74 1 9 LEU QB 1 10 VAL H 3.000 . 3.500 2.873 2.825 2.894 . 0 0 "[ .]" 1
75 1 9 LEU MD2 1 10 VAL H 4.000 . 5.500 3.997 3.935 4.027 . 0 0 "[ .]" 1
76 1 9 LEU MD2 1 13 PHE QD 3.000 . 5.500 4.001 3.964 4.052 . 0 0 "[ .]" 1
77 1 9 LEU MD2 1 13 PHE QE 3.000 . 5.500 3.100 3.060 3.134 . 0 0 "[ .]" 1
78 1 9 LEU HG 1 10 VAL H 3.000 . 4.500 3.063 2.981 3.105 . 0 0 "[ .]" 1
79 1 10 VAL H 1 10 VAL HB 2.500 . 2.900 2.297 2.289 2.306 . 0 0 "[ .]" 1
80 1 10 VAL H 1 10 VAL QG 3.000 . 3.500 2.470 2.458 2.480 . 0 0 "[ .]" 1
81 1 10 VAL H 1 11 SER H 2.500 . 2.900 2.658 2.646 2.677 . 0 0 "[ .]" 1
82 1 10 VAL HA 1 10 VAL QG 2.500 . 3.200 2.180 2.173 2.193 . 0 0 "[ .]" 1
83 1 10 VAL HA 1 11 SER H 3.000 . 3.500 3.511 3.508 3.515 0.015 2 0 "[ .]" 1
84 1 10 VAL HA 1 12 ASP H 4.000 . 6.000 3.695 3.632 3.804 . 0 0 "[ .]" 1
85 1 10 VAL HA 1 13 PHE QD 3.000 . 5.800 2.827 2.649 2.991 . 0 0 "[ .]" 1
86 1 10 VAL HB 1 11 SER H 2.500 . 4.000 3.776 3.760 3.802 . 0 0 "[ .]" 1
87 1 10 VAL QG 1 11 SER H 4.000 . 5.500 1.900 1.881 1.916 . 0 0 "[ .]" 1
88 1 10 VAL QG 1 11 SER HA 3.000 . 4.300 2.965 2.951 2.994 . 0 0 "[ .]" 1
89 1 11 SER H 1 11 SER QB 2.500 . 3.400 2.310 2.205 2.469 . 0 0 "[ .]" 1
90 1 11 SER H 1 12 ASP H 2.500 . 2.900 2.531 2.486 2.550 . 0 0 "[ .]" 1
91 1 11 SER HA 1 12 ASP H 3.000 . 3.500 3.409 3.404 3.422 . 0 0 "[ .]" 1
92 1 11 SER QB 1 12 ASP H 3.000 . 4.000 3.215 3.081 3.655 . 0 0 "[ .]" 1
93 1 12 ASP H 1 12 ASP QB 3.000 . 3.500 2.480 2.411 2.548 . 0 0 "[ .]" 1
94 1 12 ASP QB 1 13 PHE H 4.000 . 6.000 1.780 1.757 1.819 0.043 2 0 "[ .]" 1
95 1 13 PHE H 1 13 PHE QB 3.000 . 3.500 2.341 2.283 2.422 . 0 0 "[ .]" 1
96 1 13 PHE H 1 13 PHE QD 3.000 . 4.000 1.955 1.845 2.057 . 0 0 "[ .]" 1
97 1 13 PHE HA 1 13 PHE QD 3.000 . 3.800 3.571 3.557 3.579 . 0 0 "[ .]" 1
stop_
save_
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