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 |
|
|
582750 |
2mg0   |
19580 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mg0
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 629
_Distance_constraint_stats_list.Viol_total 5421.032
_Distance_constraint_stats_list.Viol_max 1.472
_Distance_constraint_stats_list.Viol_rms 0.3458
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2186
_Distance_constraint_stats_list.Viol_average_violations_only 0.4309
_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 2 VAL 23.141 1.472 8 9 "[ * * *+-1 * * **]"
1 3 LEU 53.604 1.472 8 20 [****-**+************]
1 4 VAL 113.982 1.182 19 20 [***********-******+*]
1 5 ASN 52.359 1.011 20 20 [*-*****************+]
1 6 GLU 73.365 1.006 9 20 [*-******+***********]
1 7 ILE 58.543 1.006 9 20 [*-******+***********]
1 8 LEU 59.060 1.081 19 20 [*****-************+*]
1 9 ASN 44.298 1.081 19 20 [*-****************+*]
1 10 HIS 3.063 0.212 1 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 2 VAL H 1 2 VAL HA 1.980 . 2.570 2.654 2.243 2.911 0.341 4 0 "[ . 1 . 2]" 1
2 1 2 VAL H 1 2 VAL HB 2.770 . 3.600 3.843 3.665 3.924 0.324 8 0 "[ . 1 . 2]" 1
3 1 2 VAL H 1 3 LEU H 2.300 . 2.990 2.166 1.507 2.765 0.103 5 0 "[ . 1 . 2]" 1
4 1 2 VAL H 1 3 LEU HG 2.490 . 3.240 3.619 2.705 4.712 1.472 8 9 "[ * - *+*1 * * **]" 1
5 1 2 VAL H 1 4 VAL H 2.800 . 3.640 3.426 2.375 3.860 0.220 3 0 "[ . 1 . 2]" 1
6 1 2 VAL HA 1 2 VAL HB 1.900 . 2.470 2.477 2.334 2.970 0.500 9 1 "[ . +1 . 2]" 1
7 1 2 VAL HA 1 3 LEU H 2.270 . 2.950 3.017 2.491 3.334 0.384 7 0 "[ . 1 . 2]" 1
8 1 2 VAL HA 1 4 VAL H 3.070 2.150 3.990 3.706 3.506 4.082 0.092 7 0 "[ . 1 . 2]" 1
9 1 2 VAL HA 1 5 ASN H 2.910 2.040 3.780 3.615 3.337 3.804 0.024 13 0 "[ . 1 . 2]" 1
10 1 2 VAL HA 1 5 ASN QB 2.140 . 2.780 2.707 2.470 2.763 . 0 0 "[ . 1 . 2]" 1
11 1 2 VAL HB 1 3 LEU H 3.620 . 4.710 4.347 3.610 4.590 . 0 0 "[ . 1 . 2]" 1
12 1 3 LEU H 1 3 LEU HA 2.270 . 2.950 2.967 2.950 2.974 0.024 12 0 "[ . 1 . 2]" 1
13 1 3 LEU H 1 3 LEU HG 2.290 . 2.980 2.802 2.507 3.012 0.032 3 0 "[ . 1 . 2]" 1
14 1 3 LEU H 1 4 VAL H 2.360 . 3.070 1.763 1.579 1.999 0.071 3 0 "[ . 1 . 2]" 1
15 1 3 LEU H 1 5 ASN H 2.050 . 2.660 2.752 2.500 2.891 0.231 5 0 "[ . 1 . 2]" 1
16 1 3 LEU H 1 6 GLU QB 3.450 . 4.480 5.171 4.939 5.447 0.967 14 17 "[** ** ***1-**+******]" 1
17 1 3 LEU HA 1 3 LEU HG 2.070 . 2.690 2.782 2.665 2.842 0.152 9 0 "[ . 1 . 2]" 1
18 1 3 LEU HA 1 4 VAL H 2.640 . 3.430 3.335 3.278 3.417 . 0 0 "[ . 1 . 2]" 1
19 1 3 LEU HG 1 4 VAL H 2.430 . 3.160 4.291 4.198 4.342 1.182 19 20 [******************+-] 1
20 1 4 VAL H 1 4 VAL HA 2.370 . 3.080 2.920 2.883 2.955 . 0 0 "[ . 1 . 2]" 1
21 1 4 VAL H 1 4 VAL HB 2.200 . 2.860 3.757 3.496 3.911 1.051 4 20 [***+********-*******] 1
22 1 4 VAL H 1 5 ASN H 2.340 . 3.040 1.593 1.506 1.676 0.134 20 0 "[ . 1 . 2]" 1
23 1 4 VAL H 1 6 GLU QB 2.830 . 3.680 4.510 4.312 4.674 0.994 5 20 [****+******-********] 1
24 1 4 VAL HA 1 4 VAL HB 1.880 . 2.440 2.422 2.352 2.472 0.032 10 0 "[ . 1 . 2]" 1
25 1 4 VAL HA 1 5 ASN H 2.520 . 3.280 3.426 3.380 3.476 0.196 8 0 "[ . 1 . 2]" 1
26 1 4 VAL HA 1 7 ILE H 2.390 . 3.110 3.738 3.505 3.885 0.775 10 12 "[ ***-* +* ** ***]" 1
27 1 4 VAL HA 1 8 LEU H 2.960 2.070 3.850 4.865 4.847 4.893 1.043 6 20 [*****+*-************] 1
28 1 4 VAL HB 1 5 ASN H 2.390 . 3.110 4.075 3.991 4.121 1.011 20 20 [*********-*********+] 1
29 1 5 ASN H 1 5 ASN HA 1.940 . 2.520 2.782 2.727 2.835 0.315 7 0 "[ . 1 . 2]" 1
30 1 5 ASN H 1 5 ASN QB 2.400 . 2.570 2.223 2.192 2.260 . 0 0 "[ . 1 . 2]" 1
31 1 5 ASN HA 1 5 ASN QB . . 2.470 2.406 2.373 2.423 . 0 0 "[ . 1 . 2]" 1
32 1 5 ASN HA 1 7 ILE H 2.490 . 3.240 3.567 3.405 3.869 0.629 9 7 "[*- . *+1 ** . * 2]" 1
33 1 5 ASN HA 1 8 LEU H 2.260 . 2.940 3.700 3.580 3.843 0.903 9 20 [*****-**+***********] 1
34 1 6 GLU H 1 6 GLU HA 1.840 . 2.390 2.701 2.686 2.729 0.339 2 0 "[ . 1 . 2]" 1
35 1 6 GLU H 1 6 GLU QB 2.110 . 2.740 2.238 2.077 2.370 . 0 0 "[ . 1 . 2]" 1
36 1 6 GLU H 1 7 ILE H 2.870 2.010 3.730 2.793 2.739 2.828 . 0 0 "[ . 1 . 2]" 1
37 1 6 GLU H 1 7 ILE QG 2.450 . 3.180 4.175 4.153 4.186 1.006 9 20 [*-******+***********] 1
38 1 6 GLU HA 1 6 GLU QB 2.270 . 2.680 2.439 2.407 2.494 . 0 0 "[ . 1 . 2]" 1
39 1 6 GLU HA 1 7 ILE H 2.430 . 3.160 3.390 3.357 3.444 0.284 9 0 "[ . 1 . 2]" 1
40 1 6 GLU HA 1 9 ASN H 2.680 . 3.480 4.065 3.950 4.170 0.690 10 14 "[ -***** +* *** ***]" 1
41 1 6 GLU QB 1 7 ILE H 2.340 . 3.040 2.989 2.769 3.124 0.084 11 0 "[ . 1 . 2]" 1
42 1 7 ILE H 1 7 ILE HA 2.160 . 2.810 2.911 2.873 2.931 0.121 10 0 "[ . 1 . 2]" 1
43 1 7 ILE H 1 7 ILE HB 2.170 . 2.820 2.450 2.426 2.475 . 0 0 "[ . 1 . 2]" 1
44 1 7 ILE H 1 7 ILE QG 3.140 2.200 3.180 2.325 2.162 2.429 0.038 9 0 "[ . 1 . 2]" 1
45 1 7 ILE H 1 8 LEU H 2.370 . 3.080 2.798 2.744 2.905 . 0 0 "[ . 1 . 2]" 1
46 1 7 ILE H 1 9 ASN H 2.740 . 3.560 3.132 3.054 3.287 . 0 0 "[ . 1 . 2]" 1
47 1 7 ILE HA 1 7 ILE HB 2.070 . 2.690 3.007 3.005 3.009 0.319 5 0 "[ . 1 . 2]" 1
48 1 7 ILE HA 1 7 ILE QG 1.970 . 2.560 2.416 2.392 2.437 . 0 0 "[ . 1 . 2]" 1
49 1 7 ILE HA 1 8 LEU H 2.960 2.070 3.850 3.540 3.536 3.545 . 0 0 "[ . 1 . 2]" 1
50 1 7 ILE HA 1 9 ASN H 3.010 2.110 3.910 3.635 3.604 3.667 . 0 0 "[ . 1 . 2]" 1
51 1 7 ILE HB 1 8 LEU H 2.560 . 3.330 1.815 1.804 1.835 . 0 0 "[ . 1 . 2]" 1
52 1 7 ILE HB 1 9 ASN H 2.800 . 3.640 3.942 3.921 3.963 0.323 2 0 "[ . 1 . 2]" 1
53 1 8 LEU H 1 8 LEU HA 2.310 . 3.000 2.787 2.775 2.801 . 0 0 "[ . 1 . 2]" 1
54 1 8 LEU H 1 8 LEU HG 2.620 . 3.410 2.057 2.027 2.081 . 0 0 "[ . 1 . 2]" 1
55 1 8 LEU H 1 9 ASN H 2.120 . 2.760 2.662 2.642 2.686 . 0 0 "[ . 1 . 2]" 1
56 1 8 LEU HA 1 8 LEU HG 2.010 . 2.610 2.724 2.714 2.736 0.126 3 0 "[ . 1 . 2]" 1
57 1 8 LEU HA 1 9 ASN H 2.590 . 3.370 3.326 3.303 3.343 . 0 0 "[ . 1 . 2]" 1
58 1 8 LEU HG 1 9 ASN H 2.560 . 3.330 4.394 4.388 4.411 1.081 19 20 [******************+-] 1
59 1 9 ASN H 1 9 ASN HA 1.830 . 2.380 2.644 2.630 2.655 0.275 20 0 "[ . 1 . 2]" 1
60 1 10 HIS H 1 10 HIS HA 2.000 . 2.600 2.730 2.317 2.812 0.212 1 0 "[ . 1 . 2]" 1
61 1 10 HIS H 1 10 HIS QB 2.360 . 2.900 2.582 2.267 2.926 0.026 17 0 "[ . 1 . 2]" 1
62 1 10 HIS HA 1 10 HIS QB 2.370 . 2.370 2.286 2.184 2.336 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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