NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
572734 |
2m7r   |
19202 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m7r
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 69
_Distance_constraint_stats_list.Viol_count 17
_Distance_constraint_stats_list.Viol_total 5.073
_Distance_constraint_stats_list.Viol_max 0.034
_Distance_constraint_stats_list.Viol_rms 0.0020
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0149
_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 GLU 0.059 0.023 5 0 "[ . 1 . 2]"
1 3 CGU 0.072 0.034 17 0 "[ . 1 . 2]"
1 4 CGU 0.039 0.019 4 0 "[ . 1 . 2]"
1 5 TYR 0.089 0.024 18 0 "[ . 1 . 2]"
1 6 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 CGU 0.054 0.030 16 0 "[ . 1 . 2]"
1 8 ALA 0.054 0.030 16 0 "[ . 1 . 2]"
1 9 ILE 0.040 0.024 18 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 GLU H 1 2 GLU QB . . 3.840 2.648 2.261 3.302 . 0 0 "[ . 1 . 2]" 1
2 1 2 GLU H 1 2 GLU QG . . 4.100 2.532 1.874 4.097 . 0 0 "[ . 1 . 2]" 1
3 1 2 GLU HA 1 4 CGU H . . 4.860 4.320 3.265 4.863 0.003 10 0 "[ . 1 . 2]" 1
4 1 2 GLU HA 1 5 TYR H . . 5.390 3.887 3.228 4.995 . 0 0 "[ . 1 . 2]" 1
5 1 2 GLU HA 1 5 TYR QB . . 4.460 3.198 2.255 4.242 . 0 0 "[ . 1 . 2]" 1
6 1 2 GLU HA 1 5 TYR QD . . 5.500 4.976 3.947 5.523 0.023 5 0 "[ . 1 . 2]" 1
7 1 2 GLU QB 1 3 CGU H . . 4.270 3.061 1.825 4.049 . 0 0 "[ . 1 . 2]" 1
8 1 2 GLU QG 1 3 CGU H . . 4.580 3.933 2.201 4.587 0.007 6 0 "[ . 1 . 2]" 1
9 1 3 CGU H 1 3 CGU HB2 . . 3.720 3.320 2.424 3.657 . 0 0 "[ . 1 . 2]" 1
10 1 3 CGU H 1 3 CGU HB3 . . 3.720 2.938 2.609 3.171 . 0 0 "[ . 1 . 2]" 1
11 1 3 CGU H 1 3 CGU HG . . 4.540 2.951 1.774 4.574 0.034 17 0 "[ . 1 . 2]" 1
12 1 3 CGU H 1 4 CGU H . . 3.830 2.458 2.163 2.980 . 0 0 "[ . 1 . 2]" 1
13 1 3 CGU HG 1 4 CGU H . . 4.490 2.829 1.913 3.914 . 0 0 "[ . 1 . 2]" 1
14 1 3 CGU HG 1 4 CGU HG . . 3.820 2.862 2.341 3.816 . 0 0 "[ . 1 . 2]" 1
15 1 4 CGU H 1 4 CGU HB2 . . 3.780 2.599 2.310 3.798 0.018 7 0 "[ . 1 . 2]" 1
16 1 4 CGU H 1 4 CGU HB3 . . 3.780 3.568 2.688 3.799 0.019 4 0 "[ . 1 . 2]" 1
17 1 4 CGU H 1 4 CGU HG . . 3.690 2.287 1.782 3.226 . 0 0 "[ . 1 . 2]" 1
18 1 4 CGU H 1 5 TYR H . . 3.520 2.447 1.539 2.868 . 0 0 "[ . 1 . 2]" 1
19 1 4 CGU H 1 5 TYR QB . . 5.340 4.176 3.404 4.518 . 0 0 "[ . 1 . 2]" 1
20 1 4 CGU HA 1 4 CGU HG . . 3.870 2.944 2.642 3.587 . 0 0 "[ . 1 . 2]" 1
21 1 4 CGU HA 1 7 CGU HG . . 4.440 2.852 2.442 3.777 . 0 0 "[ . 1 . 2]" 1
22 1 5 TYR H 1 5 TYR HB2 . . 3.640 2.595 2.440 2.715 . 0 0 "[ . 1 . 2]" 1
23 1 5 TYR H 1 5 TYR HB3 . . 3.640 2.498 2.475 2.636 . 0 0 "[ . 1 . 2]" 1
24 1 5 TYR H 1 5 TYR QD . . 4.300 4.183 4.160 4.224 . 0 0 "[ . 1 . 2]" 1
25 1 5 TYR H 1 6 SER H . . 3.640 2.660 2.251 2.759 . 0 0 "[ . 1 . 2]" 1
26 1 5 TYR H 1 6 SER QB . . 5.340 4.639 4.423 5.007 . 0 0 "[ . 1 . 2]" 1
27 1 5 TYR QB 1 6 SER H . . 3.640 2.525 2.425 2.886 . 0 0 "[ . 1 . 2]" 1
28 1 5 TYR QB 1 6 SER QB . . 5.180 4.086 3.883 4.510 . 0 0 "[ . 1 . 2]" 1
29 1 5 TYR HB2 1 6 SER H . . 4.250 3.876 3.834 4.002 . 0 0 "[ . 1 . 2]" 1
30 1 5 TYR HB2 1 8 ALA MB . . 5.500 4.491 4.286 5.060 . 0 0 "[ . 1 . 2]" 1
31 1 5 TYR HB3 1 6 SER H . . 4.250 2.560 2.451 2.960 . 0 0 "[ . 1 . 2]" 1
32 1 5 TYR HB3 1 8 ALA MB . . 5.500 4.845 4.580 5.463 . 0 0 "[ . 1 . 2]" 1
33 1 5 TYR QD 1 6 SER H . . 4.260 3.354 3.049 3.989 . 0 0 "[ . 1 . 2]" 1
34 1 5 TYR QD 1 6 SER QB . . 5.340 3.855 3.391 4.625 . 0 0 "[ . 1 . 2]" 1
35 1 5 TYR QD 1 8 ALA MB . . 5.000 3.690 3.257 4.448 . 0 0 "[ . 1 . 2]" 1
36 1 5 TYR QD 1 9 ILE MD . . 4.960 3.904 2.496 4.951 . 0 0 "[ . 1 . 2]" 1
37 1 5 TYR QD 1 9 ILE MG . . 5.100 4.297 3.388 5.124 0.024 18 0 "[ . 1 . 2]" 1
38 1 5 TYR QE 1 9 ILE MD . . 4.450 3.141 2.301 4.433 . 0 0 "[ . 1 . 2]" 1
39 1 5 TYR QE 1 9 ILE MG . . 4.620 3.569 2.569 4.363 . 0 0 "[ . 1 . 2]" 1
40 1 6 SER H 1 6 SER HB2 . . 3.930 3.101 2.345 3.587 . 0 0 "[ . 1 . 2]" 1
41 1 6 SER H 1 6 SER HB3 . . 3.930 2.609 2.330 3.590 . 0 0 "[ . 1 . 2]" 1
42 1 6 SER H 1 7 CGU H . . 3.430 2.683 2.606 2.729 . 0 0 "[ . 1 . 2]" 1
43 1 6 SER HA 1 9 ILE H . . 4.750 3.787 3.331 4.487 . 0 0 "[ . 1 . 2]" 1
44 1 6 SER HA 1 9 ILE MD . . 5.500 3.085 2.305 5.188 . 0 0 "[ . 1 . 2]" 1
45 1 6 SER HA 1 9 ILE QG . . 4.420 2.726 2.336 3.587 . 0 0 "[ . 1 . 2]" 1
46 1 6 SER HA 1 9 ILE MG . . 5.000 4.315 3.847 4.854 . 0 0 "[ . 1 . 2]" 1
47 1 6 SER HB2 1 7 CGU H . . 4.530 3.712 2.566 3.976 . 0 0 "[ . 1 . 2]" 1
48 1 6 SER HB3 1 7 CGU H . . 4.530 3.382 2.526 4.056 . 0 0 "[ . 1 . 2]" 1
49 1 7 CGU H 1 7 CGU HB2 . . 3.930 2.782 2.494 3.615 . 0 0 "[ . 1 . 2]" 1
50 1 7 CGU H 1 7 CGU HB3 . . 3.930 3.462 2.681 3.620 . 0 0 "[ . 1 . 2]" 1
51 1 7 CGU H 1 7 CGU HG . . 3.630 1.888 1.785 2.156 . 0 0 "[ . 1 . 2]" 1
52 1 7 CGU H 1 8 ALA H . . 3.710 2.479 2.367 2.741 . 0 0 "[ . 1 . 2]" 1
53 1 7 CGU H 1 8 ALA MB . . 4.860 4.147 4.027 4.396 . 0 0 "[ . 1 . 2]" 1
54 1 7 CGU HA 1 9 ILE H . . 5.400 4.200 4.057 4.422 . 0 0 "[ . 1 . 2]" 1
55 1 7 CGU HB2 1 8 ALA H . . 4.360 3.133 2.542 4.076 . 0 0 "[ . 1 . 2]" 1
56 1 7 CGU HB3 1 8 ALA H . . 4.360 4.080 3.712 4.390 0.030 16 0 "[ . 1 . 2]" 1
57 1 7 CGU HG 1 8 ALA H . . 5.220 3.807 2.409 4.523 . 0 0 "[ . 1 . 2]" 1
58 1 7 CGU HG 1 8 ALA MB . . 5.500 5.172 3.672 5.516 0.016 15 0 "[ . 1 . 2]" 1
59 1 8 ALA H 1 8 ALA MB . . 3.280 2.245 2.198 2.705 . 0 0 "[ . 1 . 2]" 1
60 1 8 ALA H 1 9 ILE H . . 3.450 2.661 2.631 2.734 . 0 0 "[ . 1 . 2]" 1
61 1 8 ALA MB 1 9 ILE H . . 3.810 2.603 2.474 3.726 . 0 0 "[ . 1 . 2]" 1
62 1 9 ILE H 1 9 ILE HB . . 3.850 3.401 2.417 3.672 . 0 0 "[ . 1 . 2]" 1
63 1 9 ILE H 1 9 ILE MD . . 5.000 3.545 2.844 3.695 . 0 0 "[ . 1 . 2]" 1
64 1 9 ILE H 1 9 ILE HG12 . . 4.350 2.071 1.848 3.641 . 0 0 "[ . 1 . 2]" 1
65 1 9 ILE H 1 9 ILE QG . . 3.690 1.908 1.823 2.261 . 0 0 "[ . 1 . 2]" 1
66 1 9 ILE H 1 9 ILE HG13 . . 4.350 2.800 2.125 3.605 . 0 0 "[ . 1 . 2]" 1
67 1 9 ILE H 1 9 ILE MG . . 4.070 2.720 2.306 3.773 . 0 0 "[ . 1 . 2]" 1
68 1 9 ILE HA 1 9 ILE MD . . 4.410 3.894 2.066 4.129 . 0 0 "[ . 1 . 2]" 1
69 1 9 ILE HA 1 9 ILE MG . . 3.660 2.295 2.236 2.362 . 0 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 5:39:30 PM GMT (wattos1)