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 |
|
|
400592 |
1v46   |
6006 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1v46
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 62
_Distance_constraint_stats_list.Viol_count 163
_Distance_constraint_stats_list.Viol_total 147.460
_Distance_constraint_stats_list.Viol_max 0.198
_Distance_constraint_stats_list.Viol_rms 0.0498
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0238
_Distance_constraint_stats_list.Viol_average_violations_only 0.0905
_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 PRO 0.641 0.066 3 0 "[ . 1]"
1 2 PHE 2.639 0.188 5 0 "[ . 1]"
1 3 CYS 4.446 0.145 10 0 "[ . 1]"
1 4 ASN 4.044 0.150 5 0 "[ . 1]"
1 5 ALA 0.378 0.033 9 0 "[ . 1]"
1 6 PHE 0.094 0.011 10 0 "[ . 1]"
1 7 THR 2.351 0.198 4 0 "[ . 1]"
1 8 GLY 3.499 0.198 4 0 "[ . 1]"
1 9 CYS 4.850 0.145 10 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 1 PRO HA 1 2 PHE H . . 2.840 2.904 2.902 2.906 0.066 3 0 "[ . 1]" 1
2 1 1 PRO QB 1 2 PHE H . . 3.830 1.721 1.719 1.724 . 0 0 "[ . 1]" 1
3 1 1 PRO HB2 1 2 PHE H . . 3.980 1.728 1.726 1.731 . 0 0 "[ . 1]" 1
4 1 1 PRO HB3 1 2 PHE H . . 3.980 3.237 3.237 3.238 . 0 0 "[ . 1]" 1
5 1 2 PHE H 1 2 PHE HA . . 2.790 2.735 2.734 2.736 . 0 0 "[ . 1]" 1
6 1 2 PHE H 1 2 PHE HB2 . . 3.260 2.893 2.073 3.245 . 0 0 "[ . 1]" 1
7 1 2 PHE H 1 2 PHE HB3 . . 3.830 3.336 3.306 3.406 . 0 0 "[ . 1]" 1
8 1 2 PHE HA 1 2 PHE HB2 . . 2.720 2.907 2.907 2.908 0.188 5 0 "[ . 1]" 1
9 1 2 PHE HA 1 2 PHE HB3 . . 2.770 2.410 2.237 2.811 0.041 9 0 "[ . 1]" 1
10 1 2 PHE HA 1 3 CYS H . . 2.680 2.338 2.334 2.342 . 0 0 "[ . 1]" 1
11 1 2 PHE HB3 1 3 CYS H . . 3.520 3.046 2.960 3.086 . 0 0 "[ . 1]" 1
12 1 3 CYS CB 1 9 CYS SG . . 3.000 2.998 2.997 2.999 . 0 0 "[ . 1]" 1
13 1 3 CYS H 1 3 CYS HB2 . . 3.150 2.663 2.660 2.668 . 0 0 "[ . 1]" 1
14 1 3 CYS H 1 3 CYS HB3 . . 3.720 3.573 3.572 3.573 . 0 0 "[ . 1]" 1
15 1 3 CYS HA 1 3 CYS HB2 . . 2.920 3.035 3.034 3.035 0.115 10 0 "[ . 1]" 1
16 1 3 CYS HA 1 3 CYS HB3 . . 2.920 2.436 2.435 2.438 . 0 0 "[ . 1]" 1
17 1 3 CYS HA 1 4 ASN H . . 2.420 2.364 2.362 2.365 . 0 0 "[ . 1]" 1
18 1 3 CYS HB2 1 4 ASN H . . 3.620 3.708 3.706 3.710 0.090 4 0 "[ . 1]" 1
19 1 3 CYS HB3 1 4 ASN H . . 3.050 2.643 2.638 2.648 . 0 0 "[ . 1]" 1
20 1 3 CYS SG 1 9 CYS CB . . 3.000 3.144 3.142 3.145 0.145 10 0 "[ . 1]" 1
21 1 3 CYS SG 1 9 CYS SG . . 2.000 2.098 2.097 2.101 0.101 10 0 "[ . 1]" 1
22 1 4 ASN H 1 4 ASN HB2 . . 2.940 2.723 2.720 2.727 . 0 0 "[ . 1]" 1
23 1 4 ASN H 1 4 ASN HB3 . . 3.050 3.199 3.198 3.200 0.150 5 0 "[ . 1]" 1
24 1 4 ASN H 1 7 THR MG . . 5.790 4.300 4.295 4.306 . 0 0 "[ . 1]" 1
25 1 4 ASN H 1 8 GLY H . . 4.090 3.720 3.711 3.730 . 0 0 "[ . 1]" 1
26 1 4 ASN H 1 8 GLY QA . . 4.560 3.144 3.137 3.150 . 0 0 "[ . 1]" 1
27 1 4 ASN HA 1 4 ASN HB3 . . 2.920 2.934 2.934 2.935 0.015 3 0 "[ . 1]" 1
28 1 4 ASN HA 1 5 ALA H . . 2.580 2.608 2.605 2.613 0.033 9 0 "[ . 1]" 1
29 1 4 ASN HA 1 7 THR MG . . 5.480 3.919 3.916 3.920 . 0 0 "[ . 1]" 1
30 1 4 ASN HB2 1 7 THR H . . 3.460 3.498 3.497 3.499 0.039 2 0 "[ . 1]" 1
31 1 4 ASN HB2 1 7 THR MG . . 6.210 2.426 2.424 2.427 . 0 0 "[ . 1]" 1
32 1 4 ASN HB2 1 8 GLY H . . 3.980 1.618 1.616 1.621 . 0 0 "[ . 1]" 1
33 1 4 ASN HB3 1 4 ASN QD . . 3.320 2.838 2.833 2.842 . 0 0 "[ . 1]" 1
34 1 4 ASN HB3 1 4 ASN HD22 . . 3.780 3.818 3.815 3.819 0.039 9 0 "[ . 1]" 1
35 1 4 ASN HB3 1 7 THR MG . . 5.790 1.725 1.721 1.730 . 0 0 "[ . 1]" 1
36 1 4 ASN QD 1 7 THR MG . . 5.650 1.805 1.798 1.814 . 0 0 "[ . 1]" 1
37 1 4 ASN QD 1 8 GLY QA . . 4.180 2.884 2.879 2.889 . 0 0 "[ . 1]" 1
38 1 4 ASN HD21 1 7 THR MG . . 5.900 1.831 1.824 1.840 . 0 0 "[ . 1]" 1
39 1 4 ASN HD21 1 8 GLY HA2 . . 5.190 3.547 3.544 3.550 . 0 0 "[ . 1]" 1
40 1 4 ASN HD21 1 8 GLY HA3 . . 5.190 3.119 3.111 3.127 . 0 0 "[ . 1]" 1
41 1 4 ASN HD22 1 7 THR MG . . 5.900 2.744 2.737 2.753 . 0 0 "[ . 1]" 1
42 1 4 ASN HD22 1 8 GLY HA2 . . 5.190 5.239 5.237 5.240 0.050 1 0 "[ . 1]" 1
43 1 4 ASN HD22 1 8 GLY HA3 . . 5.190 4.630 4.626 4.633 . 0 0 "[ . 1]" 1
44 1 5 ALA H 1 6 PHE H . . 5.340 2.743 2.735 2.749 . 0 0 "[ . 1]" 1
45 1 5 ALA HA 1 6 PHE H . . 3.460 3.469 3.468 3.471 0.011 10 0 "[ . 1]" 1
46 1 6 PHE H 1 6 PHE HA . . 2.980 2.748 2.748 2.749 . 0 0 "[ . 1]" 1
47 1 6 PHE H 1 6 PHE QB . . 3.780 3.053 3.051 3.055 . 0 0 "[ . 1]" 1
48 1 6 PHE H 1 7 THR H . . 2.630 1.480 1.478 1.481 . 0 0 "[ . 1]" 1
49 1 6 PHE HA 1 7 THR MG . . 5.480 4.408 4.408 4.409 . 0 0 "[ . 1]" 1
50 1 6 PHE QB 1 7 THR H . . 4.040 3.311 3.307 3.315 . 0 0 "[ . 1]" 1
51 1 6 PHE QB 1 7 THR HA . . 5.230 4.041 4.035 4.047 . 0 0 "[ . 1]" 1
52 1 6 PHE QB 1 7 THR MG . . 5.790 3.817 3.809 3.825 . 0 0 "[ . 1]" 1
53 1 6 PHE QR 1 7 THR MG . . 8.640 5.225 5.155 5.250 . 0 0 "[ . 1]" 1
54 1 7 THR H 1 7 THR MG . . 4.540 1.361 1.359 1.363 . 0 0 "[ . 1]" 1
55 1 7 THR HA 1 8 GLY H . . 3.410 3.607 3.606 3.608 0.198 4 0 "[ . 1]" 1
56 1 8 GLY H 1 8 GLY QA . . 2.430 2.197 2.196 2.197 . 0 0 "[ . 1]" 1
57 1 8 GLY QA 1 9 CYS H . . 3.140 2.317 2.316 2.318 . 0 0 "[ . 1]" 1
58 1 8 GLY HA2 1 9 CYS H . . 3.460 3.564 3.564 3.565 0.105 1 0 "[ . 1]" 1
59 1 8 GLY HA3 1 9 CYS H . . 3.460 2.347 2.347 2.348 . 0 0 "[ . 1]" 1
60 1 9 CYS H 1 9 CYS HB2 . . 3.720 2.020 2.019 2.021 . 0 0 "[ . 1]" 1
61 1 9 CYS H 1 9 CYS HB3 . . 3.150 3.289 3.289 3.290 0.140 7 0 "[ . 1]" 1
62 1 9 CYS HA 1 9 CYS HB3 . . 2.870 2.810 2.809 2.811 . 0 0 "[ . 1]" 1
stop_
save_
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