NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
537761 |
2rrs   |
11439 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rrs
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 89
_Distance_constraint_stats_list.Viol_count 64
_Distance_constraint_stats_list.Viol_total 48.829
_Distance_constraint_stats_list.Viol_max 0.270
_Distance_constraint_stats_list.Viol_rms 0.0149
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0014
_Distance_constraint_stats_list.Viol_average_violations_only 0.0381
_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 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 PHE 0.039 0.007 14 0 "[ . 1 . 2]"
1 3 ALA 0.043 0.032 7 0 "[ . 1 . 2]"
1 4 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 LEU 0.169 0.069 11 0 "[ . 1 . 2]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 GLY 0.169 0.069 11 0 "[ . 1 . 2]"
1 8 ILE 1.785 0.270 18 0 "[ . 1 . 2]"
1 9 ILE 0.030 0.010 7 0 "[ . 1 . 2]"
1 10 PHE 1.771 0.270 18 0 "[ . 1 . 2]"
1 11 THR 0.002 0.001 15 0 "[ . 1 . 2]"
1 12 ARG 0.043 0.032 7 0 "[ . 1 . 2]"
1 13 SER 0.014 0.010 7 0 "[ . 1 . 2]"
1 14 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 GLU 0.408 0.107 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 1 VAL H1 1 1 VAL HB . . 2.970 2.624 2.564 2.668 . 0 0 "[ . 1 . 2]" 1
2 1 1 VAL H1 1 1 VAL MG1 . . 3.850 3.762 3.758 3.766 . 0 0 "[ . 1 . 2]" 1
3 1 1 VAL H1 1 1 VAL QG . . 3.220 2.081 1.943 2.163 . 0 0 "[ . 1 . 2]" 1
4 1 1 VAL H1 1 1 VAL MG2 . . 3.850 2.092 1.949 2.177 . 0 0 "[ . 1 . 2]" 1
5 1 1 VAL HA 1 3 ALA H . . 4.710 4.406 4.276 4.637 . 0 0 "[ . 1 . 2]" 1
6 1 1 VAL HA 1 4 SER H . . 4.540 3.609 3.404 3.703 . 0 0 "[ . 1 . 2]" 1
7 1 1 VAL HB 1 2 PHE H . . 3.510 2.468 2.385 2.602 . 0 0 "[ . 1 . 2]" 1
8 1 1 VAL HB 1 3 ALA H . . 5.060 4.959 4.879 5.057 . 0 0 "[ . 1 . 2]" 1
9 1 1 VAL QG 1 2 PHE H . . 3.710 3.180 3.104 3.242 . 0 0 "[ . 1 . 2]" 1
10 1 1 VAL MG1 1 2 PHE H . . 4.250 3.469 3.332 3.559 . 0 0 "[ . 1 . 2]" 1
11 1 1 VAL MG2 1 2 PHE H . . 4.250 3.699 3.634 3.782 . 0 0 "[ . 1 . 2]" 1
12 1 2 PHE H 1 2 PHE HB2 . . 3.810 2.147 2.067 2.292 . 0 0 "[ . 1 . 2]" 1
13 1 2 PHE H 1 2 PHE HB3 . . 3.810 3.382 2.934 3.550 . 0 0 "[ . 1 . 2]" 1
14 1 2 PHE H 1 2 PHE HD1 . . 4.160 2.746 1.958 4.002 . 0 0 "[ . 1 . 2]" 1
15 1 2 PHE HA 1 2 PHE HD1 . . 3.330 2.845 2.309 3.331 0.001 15 0 "[ . 1 . 2]" 1
16 1 2 PHE QB 1 3 ALA H . . 3.740 2.673 2.451 2.740 . 0 0 "[ . 1 . 2]" 1
17 1 2 PHE HB2 1 3 ALA H . . 4.350 3.004 2.717 3.565 . 0 0 "[ . 1 . 2]" 1
18 1 2 PHE HB3 1 3 ALA H . . 4.350 3.099 2.510 3.407 . 0 0 "[ . 1 . 2]" 1
19 1 2 PHE HD2 1 8 ILE HB . . 5.290 5.185 4.202 5.297 0.007 14 0 "[ . 1 . 2]" 1
20 1 2 PHE HD2 1 9 ILE MG . . 5.500 5.000 4.030 5.505 0.005 7 0 "[ . 1 . 2]" 1
21 1 2 PHE HD2 1 10 PHE H . . 4.880 4.329 2.230 4.882 0.002 13 0 "[ . 1 . 2]" 1
22 1 2 PHE HD2 1 11 THR H . . 4.180 3.820 2.849 4.181 0.001 17 0 "[ . 1 . 2]" 1
23 1 3 ALA H 1 3 ALA MB . . 3.180 2.117 2.030 2.220 . 0 0 "[ . 1 . 2]" 1
24 1 3 ALA H 1 4 SER QB . . 5.320 4.701 4.389 5.057 . 0 0 "[ . 1 . 2]" 1
25 1 3 ALA HA 1 12 ARG QD . . 4.220 3.500 2.010 4.252 0.032 7 0 "[ . 1 . 2]" 1
26 1 3 ALA HA 1 12 ARG QG . . 4.210 3.839 2.411 4.213 0.003 12 0 "[ . 1 . 2]" 1
27 1 3 ALA MB 1 4 SER H . . 3.600 2.495 2.356 2.669 . 0 0 "[ . 1 . 2]" 1
28 1 3 ALA MB 1 12 ARG HD2 . . 5.500 2.596 1.889 4.180 . 0 0 "[ . 1 . 2]" 1
29 1 3 ALA MB 1 12 ARG HD3 . . 5.500 3.012 1.902 3.836 . 0 0 "[ . 1 . 2]" 1
30 1 4 SER H 1 4 SER HB2 . . 3.710 2.515 2.212 2.897 . 0 0 "[ . 1 . 2]" 1
31 1 4 SER H 1 4 SER QB . . 3.120 2.370 2.169 2.771 . 0 0 "[ . 1 . 2]" 1
32 1 4 SER H 1 4 SER HB3 . . 3.710 3.169 2.333 3.594 . 0 0 "[ . 1 . 2]" 1
33 1 5 LEU H 1 5 LEU QB . . 3.180 2.221 2.040 2.798 . 0 0 "[ . 1 . 2]" 1
34 1 5 LEU H 1 5 LEU MD1 . . 4.850 3.173 1.908 3.873 . 0 0 "[ . 1 . 2]" 1
35 1 5 LEU H 1 5 LEU QD . . 3.970 2.871 1.903 3.415 . 0 0 "[ . 1 . 2]" 1
36 1 5 LEU H 1 5 LEU MD2 . . 4.850 3.841 2.288 4.455 . 0 0 "[ . 1 . 2]" 1
37 1 5 LEU HA 1 5 LEU MD1 . . 4.640 3.352 1.964 3.892 . 0 0 "[ . 1 . 2]" 1
38 1 5 LEU HA 1 5 LEU QD . . 4.010 2.431 1.892 3.417 . 0 0 "[ . 1 . 2]" 1
39 1 5 LEU HA 1 5 LEU MD2 . . 4.640 2.835 1.965 3.802 . 0 0 "[ . 1 . 2]" 1
40 1 5 LEU QB 1 6 PRO QD . . 4.200 2.057 1.926 2.713 . 0 0 "[ . 1 . 2]" 1
41 1 5 LEU QB 1 7 GLY H . . 5.060 2.540 2.128 4.769 . 0 0 "[ . 1 . 2]" 1
42 1 5 LEU QD 1 7 GLY H . . 4.450 3.716 3.282 4.519 0.069 11 0 "[ . 1 . 2]" 1
43 1 6 PRO QD 1 7 GLY H . . 4.630 3.075 2.680 4.619 . 0 0 "[ . 1 . 2]" 1
44 1 8 ILE H 1 8 ILE MD . . 5.500 3.263 1.866 4.061 . 0 0 "[ . 1 . 2]" 1
45 1 8 ILE H 1 8 ILE QG . . 3.950 2.324 1.943 3.352 . 0 0 "[ . 1 . 2]" 1
46 1 8 ILE HA 1 8 ILE QG . . 3.710 3.334 3.301 3.442 . 0 0 "[ . 1 . 2]" 1
47 1 8 ILE HB 1 10 PHE H . . 3.830 2.624 2.253 2.945 . 0 0 "[ . 1 . 2]" 1
48 1 8 ILE HB 1 10 PHE QB . . 3.660 3.267 2.700 3.762 0.102 18 0 "[ . 1 . 2]" 1
49 1 8 ILE MD 1 10 PHE QB . . 4.950 2.347 1.826 4.114 . 0 0 "[ . 1 . 2]" 1
50 1 8 ILE QG 1 10 PHE QB . . 3.310 2.641 2.137 3.125 . 0 0 "[ . 1 . 2]" 1
51 1 8 ILE QG 1 10 PHE HD1 . . 5.120 4.861 2.826 5.390 0.270 18 0 "[ . 1 . 2]" 1
52 1 8 ILE QG 1 10 PHE HD2 . . 5.340 5.127 3.924 5.383 0.043 19 0 "[ . 1 . 2]" 1
53 1 9 ILE H 1 9 ILE HB . . 3.890 3.722 3.636 3.890 . 0 0 "[ . 1 . 2]" 1
54 1 9 ILE H 1 9 ILE HG12 . . 4.130 3.520 3.116 3.685 . 0 0 "[ . 1 . 2]" 1
55 1 9 ILE H 1 9 ILE QG . . 3.630 2.486 1.930 3.405 . 0 0 "[ . 1 . 2]" 1
56 1 9 ILE H 1 9 ILE HG13 . . 4.130 2.686 1.948 4.040 . 0 0 "[ . 1 . 2]" 1
57 1 9 ILE HA 1 10 PHE QB . . 5.320 4.802 4.568 5.156 . 0 0 "[ . 1 . 2]" 1
58 1 9 ILE HA 1 13 SER H . . 4.890 4.684 3.931 4.900 0.010 7 0 "[ . 1 . 2]" 1
59 1 9 ILE MD 1 10 PHE H . . 4.370 3.041 2.255 3.948 . 0 0 "[ . 1 . 2]" 1
60 1 9 ILE MD 1 10 PHE HB2 . . 5.500 4.179 3.205 5.240 . 0 0 "[ . 1 . 2]" 1
61 1 9 ILE MD 1 10 PHE HB3 . . 5.500 5.014 4.380 5.503 0.003 1 0 "[ . 1 . 2]" 1
62 1 9 ILE MD 1 13 SER H . . 4.840 3.974 3.047 4.837 . 0 0 "[ . 1 . 2]" 1
63 1 9 ILE QG 1 10 PHE H . . 4.490 3.704 3.351 4.255 . 0 0 "[ . 1 . 2]" 1
64 1 10 PHE H 1 10 PHE QB . . 3.690 2.180 2.048 2.454 . 0 0 "[ . 1 . 2]" 1
65 1 10 PHE QB 1 11 THR H . . 3.840 2.482 2.349 2.692 . 0 0 "[ . 1 . 2]" 1
66 1 10 PHE HB2 1 11 THR MG . . 5.500 4.737 3.310 5.501 0.001 15 0 "[ . 1 . 2]" 1
67 1 10 PHE HB3 1 11 THR MG . . 5.500 4.037 3.173 4.752 . 0 0 "[ . 1 . 2]" 1
68 1 11 THR H 1 11 THR MG . . 3.950 2.138 1.916 3.536 . 0 0 "[ . 1 . 2]" 1
69 1 11 THR MG 1 12 ARG H . . 4.450 2.688 1.903 4.075 . 0 0 "[ . 1 . 2]" 1
70 1 12 ARG H 1 12 ARG HG2 . . 4.370 3.018 1.946 4.353 . 0 0 "[ . 1 . 2]" 1
71 1 12 ARG H 1 12 ARG QG . . 3.790 2.576 1.935 3.731 . 0 0 "[ . 1 . 2]" 1
72 1 12 ARG H 1 12 ARG HG3 . . 4.370 3.233 1.989 4.090 . 0 0 "[ . 1 . 2]" 1
73 1 12 ARG QB 1 13 SER H . . 3.620 2.582 2.346 3.396 . 0 0 "[ . 1 . 2]" 1
74 1 12 ARG QD 1 13 SER H . . 5.180 4.780 4.120 5.180 0.000 10 0 "[ . 1 . 2]" 1
75 1 12 ARG QG 1 13 SER H . . 4.730 3.926 2.093 4.492 . 0 0 "[ . 1 . 2]" 1
76 1 12 ARG HG2 1 13 SER H . . 5.500 4.426 2.403 5.120 . 0 0 "[ . 1 . 2]" 1
77 1 12 ARG HG3 1 13 SER H . . 5.500 4.459 2.229 5.128 . 0 0 "[ . 1 . 2]" 1
78 1 14 GLN H 1 14 GLN QB . . 3.530 2.222 2.150 2.362 . 0 0 "[ . 1 . 2]" 1
79 1 14 GLN HA 1 14 GLN QE . . 4.910 4.036 2.716 4.885 . 0 0 "[ . 1 . 2]" 1
80 1 15 LYS H 1 15 LYS QB . . 3.220 2.229 2.131 2.489 . 0 0 "[ . 1 . 2]" 1
81 1 15 LYS H 1 15 LYS HG2 . . 5.230 4.093 2.476 4.606 . 0 0 "[ . 1 . 2]" 1
82 1 15 LYS H 1 15 LYS QG . . 4.470 3.600 2.133 4.058 . 0 0 "[ . 1 . 2]" 1
83 1 15 LYS H 1 15 LYS HG3 . . 5.230 4.123 2.148 4.519 . 0 0 "[ . 1 . 2]" 1
84 1 15 LYS HD2 1 16 GLU H . . 5.500 4.755 3.665 5.499 . 0 0 "[ . 1 . 2]" 1
85 1 15 LYS HD3 1 16 GLU H . . 5.500 4.907 3.656 5.475 . 0 0 "[ . 1 . 2]" 1
86 1 15 LYS HG2 1 16 GLU H . . 5.500 4.558 3.756 5.106 . 0 0 "[ . 1 . 2]" 1
87 1 15 LYS HG3 1 16 GLU H . . 5.500 4.664 3.595 5.133 . 0 0 "[ . 1 . 2]" 1
88 1 16 GLU H 1 16 GLU QB . . 3.630 2.406 2.121 3.371 . 0 0 "[ . 1 . 2]" 1
89 1 16 GLU H 1 16 GLU QG . . 3.780 3.388 2.494 3.887 0.107 1 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Friday, May 17, 2024 9:39:50 AM GMT (wattos1)