NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
616148 |
5vav   |
30274 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5vav
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 71
_Distance_constraint_stats_list.Viol_count 20
_Distance_constraint_stats_list.Viol_total 5.827
_Distance_constraint_stats_list.Viol_max 0.039
_Distance_constraint_stats_list.Viol_rms 0.0022
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0146
_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 0.022 0.022 8 0 "[ . 1 . 2]"
1 2 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 THR 0.071 0.034 20 0 "[ . 1 . 2]"
1 5 GLN 0.071 0.034 20 0 "[ . 1 . 2]"
1 6 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 TRP 0.099 0.028 17 0 "[ . 1 . 2]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 PRO 0.099 0.028 17 0 "[ . 1 . 2]"
1 10 ILE 0.098 0.039 19 0 "[ . 1 . 2]"
1 11 CYS 0.075 0.039 19 0 "[ . 1 . 2]"
1 12 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 PRO 0.022 0.022 8 0 "[ . 1 . 2]"
1 14 ASP 0.000 0.000 . 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 H1 1 2 ARG H . . 3.420 2.479 1.878 3.374 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY H1 1 2 ARG HA . . 5.330 4.755 4.172 5.092 . 0 0 "[ . 1 . 2]" 1
3 1 1 GLY H1 1 13 PRO HA . . 5.500 4.518 4.052 5.522 0.022 8 0 "[ . 1 . 2]" 1
4 1 1 GLY H1 1 14 ASP H . . 3.670 2.946 2.666 3.506 . 0 0 "[ . 1 . 2]" 1
5 1 1 GLY H1 1 14 ASP HA . . 3.970 3.598 3.523 3.727 . 0 0 "[ . 1 . 2]" 1
6 1 2 ARG H 1 2 ARG HB2 . . 3.830 2.387 2.089 3.583 . 0 0 "[ . 1 . 2]" 1
7 1 2 ARG H 1 2 ARG QB . . 3.300 2.231 2.070 2.527 . 0 0 "[ . 1 . 2]" 1
8 1 2 ARG H 1 2 ARG HB3 . . 3.830 2.990 2.438 3.588 . 0 0 "[ . 1 . 2]" 1
9 1 2 ARG H 1 2 ARG QD . . 5.500 4.059 2.343 4.734 . 0 0 "[ . 1 . 2]" 1
10 1 2 ARG H 1 2 ARG QG . . 4.140 3.453 2.000 4.010 . 0 0 "[ . 1 . 2]" 1
11 1 2 ARG HA 1 2 ARG QD . . 4.830 3.589 1.990 4.561 . 0 0 "[ . 1 . 2]" 1
12 1 2 ARG HA 1 2 ARG QG . . 3.900 2.427 2.125 3.339 . 0 0 "[ . 1 . 2]" 1
13 1 2 ARG HB2 1 2 ARG HE . . 5.500 3.646 2.334 5.115 . 0 0 "[ . 1 . 2]" 1
14 1 2 ARG HB3 1 2 ARG HE . . 5.500 3.805 2.273 5.173 . 0 0 "[ . 1 . 2]" 1
15 1 3 CYS H 1 3 CYS HB2 . . 3.980 2.902 2.513 3.479 . 0 0 "[ . 1 . 2]" 1
16 1 3 CYS H 1 3 CYS QB . . 3.290 2.670 2.473 2.859 . 0 0 "[ . 1 . 2]" 1
17 1 3 CYS H 1 3 CYS HB3 . . 3.980 3.397 2.741 3.824 . 0 0 "[ . 1 . 2]" 1
18 1 3 CYS HA 1 4 THR H . . 3.040 2.387 2.190 2.494 . 0 0 "[ . 1 . 2]" 1
19 1 3 CYS HA 1 11 CYS HA . . 3.010 2.083 1.984 2.261 . 0 0 "[ . 1 . 2]" 1
20 1 3 CYS HA 1 12 PHE H . . 4.420 2.637 2.151 3.243 . 0 0 "[ . 1 . 2]" 1
21 1 3 CYS QB 1 4 THR H . . 4.210 2.806 2.208 3.615 . 0 0 "[ . 1 . 2]" 1
22 1 4 THR H 1 4 THR MG . . 3.670 2.592 1.912 2.954 . 0 0 "[ . 1 . 2]" 1
23 1 4 THR H 1 5 GLN H . . 4.530 4.457 4.276 4.564 0.034 20 0 "[ . 1 . 2]" 1
24 1 4 THR H 1 10 ILE H . . 4.240 3.984 3.764 4.234 . 0 0 "[ . 1 . 2]" 1
25 1 4 THR H 1 11 CYS HA . . 4.150 2.973 2.548 3.556 . 0 0 "[ . 1 . 2]" 1
26 1 4 THR HA 1 5 GLN H . . 3.310 2.213 2.142 2.556 . 0 0 "[ . 1 . 2]" 1
27 1 4 THR HB 1 5 GLN H . . 3.570 3.175 2.057 3.570 0.000 4 0 "[ . 1 . 2]" 1
28 1 5 GLN H 1 5 GLN QB . . 3.500 2.429 2.194 2.776 . 0 0 "[ . 1 . 2]" 1
29 1 5 GLN QB 1 5 GLN QG . . 2.310 2.055 1.989 2.086 . 0 0 "[ . 1 . 2]" 1
30 1 6 ALA HA 1 7 TRP H . . 3.530 2.480 2.153 2.723 . 0 0 "[ . 1 . 2]" 1
31 1 6 ALA MB 1 7 TRP H . . 4.070 2.421 1.927 3.148 . 0 0 "[ . 1 . 2]" 1
32 1 7 TRP H 1 7 TRP QB . . 3.640 2.326 2.135 2.968 . 0 0 "[ . 1 . 2]" 1
33 1 7 TRP HA 1 7 TRP HE3 . . 5.500 4.755 4.409 5.180 . 0 0 "[ . 1 . 2]" 1
34 1 7 TRP HA 1 8 PRO HA . . 2.880 2.481 2.421 2.504 . 0 0 "[ . 1 . 2]" 1
35 1 7 TRP HA 1 9 PRO HD3 . . 3.780 3.478 3.384 3.548 . 0 0 "[ . 1 . 2]" 1
36 1 7 TRP QB 1 7 TRP HD1 . . 3.240 3.010 2.617 3.150 . 0 0 "[ . 1 . 2]" 1
37 1 7 TRP HE3 1 9 PRO HD3 . . 5.500 4.309 3.536 5.528 0.028 17 0 "[ . 1 . 2]" 1
38 1 8 PRO HA 1 9 PRO HA . . 4.410 4.397 4.397 4.399 . 0 0 "[ . 1 . 2]" 1
39 1 8 PRO HA 1 9 PRO HD2 . . 3.630 2.510 2.456 2.535 . 0 0 "[ . 1 . 2]" 1
40 1 8 PRO HA 1 9 PRO HD3 . . 2.970 2.355 2.329 2.367 . 0 0 "[ . 1 . 2]" 1
41 1 8 PRO QB 1 9 PRO HD2 . . 3.870 2.064 2.016 2.165 . 0 0 "[ . 1 . 2]" 1
42 1 10 ILE H 1 10 ILE HB . . 4.020 2.904 2.568 3.790 . 0 0 "[ . 1 . 2]" 1
43 1 10 ILE H 1 10 ILE MD . . 5.170 4.002 3.358 4.666 . 0 0 "[ . 1 . 2]" 1
44 1 10 ILE H 1 10 ILE HG12 . . 5.010 3.581 2.493 4.875 . 0 0 "[ . 1 . 2]" 1
45 1 10 ILE H 1 10 ILE QG . . 4.230 2.967 1.922 4.104 . 0 0 "[ . 1 . 2]" 1
46 1 10 ILE H 1 10 ILE HG13 . . 5.010 3.567 1.944 4.604 . 0 0 "[ . 1 . 2]" 1
47 1 10 ILE H 1 10 ILE MG . . 4.480 3.175 1.898 3.887 . 0 0 "[ . 1 . 2]" 1
48 1 10 ILE HA 1 10 ILE MD . . 3.940 3.176 1.981 3.963 0.023 13 0 "[ . 1 . 2]" 1
49 1 10 ILE HA 1 11 CYS H . . 3.240 2.192 2.139 2.278 . 0 0 "[ . 1 . 2]" 1
50 1 10 ILE HB 1 10 ILE MD . . 3.330 2.561 1.992 3.230 . 0 0 "[ . 1 . 2]" 1
51 1 10 ILE MD 1 11 CYS H . . 4.770 4.175 2.558 4.809 0.039 19 0 "[ . 1 . 2]" 1
52 1 10 ILE QG 1 10 ILE MG . . 2.540 2.221 1.995 2.349 . 0 0 "[ . 1 . 2]" 1
53 1 10 ILE HG12 1 10 ILE MG . . 3.350 2.553 2.031 3.201 . 0 0 "[ . 1 . 2]" 1
54 1 10 ILE HG13 1 10 ILE MG . . 3.350 2.847 2.248 3.203 . 0 0 "[ . 1 . 2]" 1
55 1 11 CYS H 1 11 CYS HB2 . . 4.080 2.662 2.269 3.032 . 0 0 "[ . 1 . 2]" 1
56 1 11 CYS H 1 11 CYS QB . . 3.340 2.566 2.243 2.816 . 0 0 "[ . 1 . 2]" 1
57 1 11 CYS H 1 11 CYS HB3 . . 4.080 3.528 2.777 3.896 . 0 0 "[ . 1 . 2]" 1
58 1 11 CYS HA 1 12 PHE H . . 3.060 2.191 2.161 2.356 . 0 0 "[ . 1 . 2]" 1
59 1 11 CYS QB 1 12 PHE H . . 4.210 3.182 2.536 3.691 . 0 0 "[ . 1 . 2]" 1
60 1 12 PHE H 1 12 PHE HB2 . . 4.050 2.202 2.157 2.362 . 0 0 "[ . 1 . 2]" 1
61 1 12 PHE H 1 12 PHE QB . . 3.330 2.180 2.137 2.331 . 0 0 "[ . 1 . 2]" 1
62 1 12 PHE H 1 12 PHE HB3 . . 4.050 3.497 3.454 3.568 . 0 0 "[ . 1 . 2]" 1
63 1 12 PHE H 1 12 PHE QD . . 4.660 2.847 2.300 3.419 . 0 0 "[ . 1 . 2]" 1
64 1 12 PHE HA 1 13 PRO QD . . 3.100 2.156 2.152 2.162 . 0 0 "[ . 1 . 2]" 1
65 1 12 PHE QB 1 13 PRO QD . . 3.460 1.988 1.953 2.063 . 0 0 "[ . 1 . 2]" 1
66 1 12 PHE QB 1 14 ASP H . . 3.700 2.561 2.387 2.805 . 0 0 "[ . 1 . 2]" 1
67 1 12 PHE HB2 1 14 ASP H . . 4.560 4.033 3.767 4.391 . 0 0 "[ . 1 . 2]" 1
68 1 12 PHE HB3 1 14 ASP H . . 4.560 2.590 2.413 2.842 . 0 0 "[ . 1 . 2]" 1
69 1 13 PRO QB 1 14 ASP H . . 4.050 3.101 2.902 3.256 . 0 0 "[ . 1 . 2]" 1
70 1 13 PRO QD 1 14 ASP H . . 4.260 2.617 2.601 2.664 . 0 0 "[ . 1 . 2]" 1
71 1 14 ASP H 1 14 ASP QB . . 3.530 2.517 2.175 2.702 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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