NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
629323 |
6b9k   |
30350 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6b9k
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 87
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 0.008
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0004
_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 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 VAL 0.000 0.000 6 0 "[ . 1 . 2]"
1 9 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ILE 0.000 0.000 6 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 ARG HA 1 1 ARG QD . . 5.090 3.712 2.017 4.516 . 0 0 "[ . 1 . 2]" 1
2 1 3 PRO HA 1 4 GLY QA . . 4.450 4.263 4.206 4.421 . 0 0 "[ . 1 . 2]" 1
3 1 3 PRO QD 1 4 GLY H . . 4.400 2.619 2.603 2.646 . 0 0 "[ . 1 . 2]" 1
4 1 3 PRO QG 1 4 GLY H . . 4.120 2.350 2.053 2.647 . 0 0 "[ . 1 . 2]" 1
5 1 3 PRO HG2 1 4 GLY H . . 4.690 2.371 2.064 2.680 . 0 0 "[ . 1 . 2]" 1
6 1 3 PRO HG3 1 4 GLY H . . 4.690 3.883 3.656 4.114 . 0 0 "[ . 1 . 2]" 1
7 1 4 GLY H 1 5 ARG H . . 3.940 2.866 2.005 3.832 . 0 0 "[ . 1 . 2]" 1
8 1 4 GLY QA 1 5 ARG H . . 2.980 2.436 2.111 2.864 . 0 0 "[ . 1 . 2]" 1
9 1 4 GLY QA 1 6 ALA H . . 4.530 3.650 3.527 3.962 . 0 0 "[ . 1 . 2]" 1
10 1 5 ARG H 1 5 ARG HB2 . . 3.790 2.949 2.327 3.724 . 0 0 "[ . 1 . 2]" 1
11 1 5 ARG H 1 5 ARG QB . . 3.280 2.579 2.222 3.064 . 0 0 "[ . 1 . 2]" 1
12 1 5 ARG H 1 5 ARG HB3 . . 3.790 2.973 2.781 3.268 . 0 0 "[ . 1 . 2]" 1
13 1 5 ARG H 1 5 ARG QD . . 5.170 4.423 4.029 4.799 . 0 0 "[ . 1 . 2]" 1
14 1 5 ARG H 1 5 ARG HE . . 5.500 4.738 4.353 5.241 . 0 0 "[ . 1 . 2]" 1
15 1 5 ARG H 1 5 ARG QG . . 3.920 3.105 2.059 3.919 . 0 0 "[ . 1 . 2]" 1
16 1 5 ARG H 1 6 ALA H . . 3.710 3.445 3.106 3.707 . 0 0 "[ . 1 . 2]" 1
17 1 5 ARG HA 1 5 ARG QD . . 4.780 4.265 3.900 4.544 . 0 0 "[ . 1 . 2]" 1
18 1 5 ARG HA 1 5 ARG HE . . 4.520 4.194 3.265 4.517 . 0 0 "[ . 1 . 2]" 1
19 1 5 ARG HA 1 5 ARG QG . . 3.850 2.743 2.143 3.339 . 0 0 "[ . 1 . 2]" 1
20 1 5 ARG HA 1 6 ALA H . . 2.630 2.559 2.483 2.630 . 0 0 "[ . 1 . 2]" 1
21 1 5 ARG QB 1 6 ALA H . . 4.080 3.996 3.982 4.015 . 0 0 "[ . 1 . 2]" 1
22 1 5 ARG HB2 1 5 ARG QD . . 3.860 2.671 2.451 3.092 . 0 0 "[ . 1 . 2]" 1
23 1 5 ARG HB2 1 5 ARG HE . . 5.500 3.178 2.205 4.215 . 0 0 "[ . 1 . 2]" 1
24 1 5 ARG HB2 1 6 ALA H . . 4.780 4.520 4.345 4.656 . 0 0 "[ . 1 . 2]" 1
25 1 5 ARG HB3 1 5 ARG QD . . 3.860 2.556 2.018 2.729 . 0 0 "[ . 1 . 2]" 1
26 1 5 ARG HB3 1 5 ARG HE . . 5.500 3.063 2.110 3.877 . 0 0 "[ . 1 . 2]" 1
27 1 5 ARG HB3 1 6 ALA H . . 4.780 4.485 4.336 4.652 . 0 0 "[ . 1 . 2]" 1
28 1 5 ARG HE 1 6 ALA MB . . 4.510 4.345 3.836 4.508 . 0 0 "[ . 1 . 2]" 1
29 1 5 ARG QG 1 6 ALA H . . 4.160 4.098 4.040 4.147 . 0 0 "[ . 1 . 2]" 1
30 1 6 ALA H 1 6 ALA MB . . 2.840 2.705 2.528 2.839 . 0 0 "[ . 1 . 2]" 1
31 1 6 ALA H 1 7 PHE H . . 3.660 3.305 2.806 3.653 . 0 0 "[ . 1 . 2]" 1
32 1 6 ALA H 1 8 VAL QG . . 5.500 5.340 5.097 5.469 . 0 0 "[ . 1 . 2]" 1
33 1 6 ALA H 1 10 ILE MG . . 5.500 4.507 3.769 5.093 . 0 0 "[ . 1 . 2]" 1
34 1 6 ALA HA 1 7 PHE H . . 2.660 2.370 2.163 2.618 . 0 0 "[ . 1 . 2]" 1
35 1 6 ALA HA 1 8 VAL H . . 4.310 4.167 4.039 4.299 . 0 0 "[ . 1 . 2]" 1
36 1 6 ALA MB 1 7 PHE H . . 3.780 3.591 3.418 3.720 . 0 0 "[ . 1 . 2]" 1
37 1 6 ALA MB 1 7 PHE QD . . 5.500 4.934 4.696 5.113 . 0 0 "[ . 1 . 2]" 1
38 1 6 ALA MB 1 8 VAL H . . 4.450 3.324 3.025 3.596 . 0 0 "[ . 1 . 2]" 1
39 1 6 ALA MB 1 10 ILE HB . . 4.740 4.614 4.220 4.736 . 0 0 "[ . 1 . 2]" 1
40 1 7 PHE H 1 7 PHE HB2 . . 3.690 2.637 2.627 2.642 . 0 0 "[ . 1 . 2]" 1
41 1 7 PHE H 1 7 PHE QB . . 3.080 2.576 2.568 2.581 . 0 0 "[ . 1 . 2]" 1
42 1 7 PHE H 1 7 PHE HB3 . . 3.690 3.621 3.615 3.627 . 0 0 "[ . 1 . 2]" 1
43 1 7 PHE H 1 7 PHE QD . . 4.030 3.098 3.058 3.127 . 0 0 "[ . 1 . 2]" 1
44 1 7 PHE H 1 7 PHE QE . . 5.500 4.357 4.337 4.385 . 0 0 "[ . 1 . 2]" 1
45 1 7 PHE H 1 7 PHE HZ . . 5.500 5.467 5.438 5.497 . 0 0 "[ . 1 . 2]" 1
46 1 7 PHE H 1 8 VAL H . . 3.690 3.616 3.558 3.682 . 0 0 "[ . 1 . 2]" 1
47 1 7 PHE H 1 8 VAL QG . . 4.880 3.389 3.330 3.483 . 0 0 "[ . 1 . 2]" 1
48 1 7 PHE HA 1 7 PHE QD . . 3.140 2.274 2.214 2.325 . 0 0 "[ . 1 . 2]" 1
49 1 7 PHE HA 1 7 PHE QE . . 4.890 4.527 4.499 4.544 . 0 0 "[ . 1 . 2]" 1
50 1 7 PHE HA 1 8 VAL H . . 2.840 2.536 2.493 2.571 . 0 0 "[ . 1 . 2]" 1
51 1 7 PHE HA 1 8 VAL HB . . 5.220 5.200 5.152 5.218 . 0 0 "[ . 1 . 2]" 1
52 1 7 PHE HA 1 10 ILE MG . . 3.690 1.985 1.891 2.031 . 0 0 "[ . 1 . 2]" 1
53 1 7 PHE QB 1 8 VAL H . . 4.000 3.907 3.900 3.911 . 0 0 "[ . 1 . 2]" 1
54 1 7 PHE QB 1 8 VAL QG . . 5.150 3.739 3.640 3.872 . 0 0 "[ . 1 . 2]" 1
55 1 7 PHE QB 1 10 ILE MG . . 5.340 3.228 2.956 3.462 . 0 0 "[ . 1 . 2]" 1
56 1 7 PHE HB2 1 8 VAL H . . 4.560 4.383 4.367 4.402 . 0 0 "[ . 1 . 2]" 1
57 1 7 PHE HB3 1 8 VAL H . . 4.560 4.388 4.355 4.413 . 0 0 "[ . 1 . 2]" 1
58 1 7 PHE QD 1 8 VAL H . . 4.660 4.587 4.500 4.642 . 0 0 "[ . 1 . 2]" 1
59 1 7 PHE QD 1 10 ILE MD . . 5.230 3.506 3.090 4.012 . 0 0 "[ . 1 . 2]" 1
60 1 7 PHE QD 1 10 ILE MG . . 4.560 2.522 2.401 2.654 . 0 0 "[ . 1 . 2]" 1
61 1 7 PHE QE 1 10 ILE MD . . 5.120 4.177 3.895 4.538 . 0 0 "[ . 1 . 2]" 1
62 1 7 PHE QE 1 10 ILE MG . . 4.650 4.299 4.205 4.433 . 0 0 "[ . 1 . 2]" 1
63 1 8 VAL H 1 8 VAL HB . . 3.300 2.736 2.694 2.775 . 0 0 "[ . 1 . 2]" 1
64 1 8 VAL H 1 8 VAL QG . . 3.370 2.731 2.579 2.813 . 0 0 "[ . 1 . 2]" 1
65 1 8 VAL H 1 9 THR H . . 3.980 2.390 2.110 2.479 . 0 0 "[ . 1 . 2]" 1
66 1 8 VAL H 1 10 ILE MG . . 3.800 2.675 2.493 2.922 . 0 0 "[ . 1 . 2]" 1
67 1 8 VAL HA 1 8 VAL QG . . 3.190 2.085 2.045 2.135 . 0 0 "[ . 1 . 2]" 1
68 1 8 VAL HA 1 10 ILE H . . 4.010 3.992 3.954 4.010 0.000 6 0 "[ . 1 . 2]" 1
69 1 8 VAL HB 1 9 THR H . . 4.120 2.070 1.983 2.341 . 0 0 "[ . 1 . 2]" 1
70 1 8 VAL QG 1 9 THR H . . 3.690 2.866 2.737 3.104 . 0 0 "[ . 1 . 2]" 1
71 1 9 THR H 1 9 THR HB . . 2.930 2.798 2.768 2.843 . 0 0 "[ . 1 . 2]" 1
72 1 9 THR H 1 9 THR MG . . 3.920 2.043 1.959 2.171 . 0 0 "[ . 1 . 2]" 1
73 1 9 THR H 1 10 ILE H . . 3.950 2.858 2.757 2.933 . 0 0 "[ . 1 . 2]" 1
74 1 9 THR HA 1 9 THR MG . . 3.270 3.196 3.189 3.207 . 0 0 "[ . 1 . 2]" 1
75 1 9 THR HA 1 10 ILE H . . 2.960 2.923 2.887 2.959 . 0 0 "[ . 1 . 2]" 1
76 1 9 THR MG 1 10 ILE H . . 3.980 3.509 3.418 3.616 . 0 0 "[ . 1 . 2]" 1
77 1 9 THR MG 1 10 ILE HB . . 4.000 3.711 3.540 3.966 . 0 0 "[ . 1 . 2]" 1
78 1 10 ILE H 1 10 ILE HB . . 3.870 2.986 2.912 3.114 . 0 0 "[ . 1 . 2]" 1
79 1 10 ILE H 1 10 ILE MD . . 4.750 4.624 4.568 4.728 . 0 0 "[ . 1 . 2]" 1
80 1 10 ILE H 1 10 ILE HG12 . . 4.680 4.531 4.432 4.590 . 0 0 "[ . 1 . 2]" 1
81 1 10 ILE H 1 10 ILE HG13 . . 4.680 4.590 4.526 4.637 . 0 0 "[ . 1 . 2]" 1
82 1 10 ILE H 1 10 ILE MG . . 4.010 2.029 1.957 2.107 . 0 0 "[ . 1 . 2]" 1
83 1 10 ILE HA 1 10 ILE MD . . 4.510 3.653 3.509 3.743 . 0 0 "[ . 1 . 2]" 1
84 1 10 ILE HA 1 10 ILE MG . . 3.600 3.200 3.194 3.203 . 0 0 "[ . 1 . 2]" 1
85 1 10 ILE HB 1 10 ILE MD . . 3.730 2.274 2.163 2.408 . 0 0 "[ . 1 . 2]" 1
86 1 10 ILE MD 1 10 ILE MG . . 2.400 2.213 2.012 2.391 . 0 0 "[ . 1 . 2]" 1
87 1 10 ILE QG 1 10 ILE MG . . 2.780 2.198 2.127 2.284 . 0 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Saturday, May 4, 2024 5:14:19 PM GMT (wattos1)