NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
601390 |
2n63   |
25749 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n63
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 114
_Distance_constraint_stats_list.Viol_count 417
_Distance_constraint_stats_list.Viol_total 549.459
_Distance_constraint_stats_list.Viol_max 0.331
_Distance_constraint_stats_list.Viol_rms 0.0327
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0120
_Distance_constraint_stats_list.Viol_average_violations_only 0.0659
_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 3.667 0.163 3 0 "[ . 1 . 2]"
1 3 ALA 4.226 0.163 3 0 "[ . 1 . 2]"
1 4 ARG 1.532 0.113 16 0 "[ . 1 . 2]"
1 5 GLY 0.475 0.113 16 0 "[ . 1 . 2]"
1 6 TRP 9.201 0.331 20 0 "[ . 1 . 2]"
1 7 LYS 5.504 0.180 19 0 "[ . 1 . 2]"
1 8 ARG 2.548 0.180 19 0 "[ . 1 . 2]"
1 9 LYS 1.765 0.094 20 0 "[ . 1 . 2]"
1 10 CYS 1.339 0.080 17 0 "[ . 1 . 2]"
1 11 PRO 2.270 0.206 9 0 "[ . 1 . 2]"
1 12 LEU 6.104 0.206 9 0 "[ . 1 . 2]"
1 13 PHE 7.681 0.331 20 0 "[ . 1 . 2]"
1 14 GLY 0.612 0.162 6 0 "[ . 1 . 2]"
1 15 LYS 1.592 0.105 18 0 "[ . 1 . 2]"
1 16 GLY 0.696 0.068 6 0 "[ . 1 . 2]"
1 17 GLY 1.238 0.133 20 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 HA 1 3 ALA H . . 3.300 3.415 3.318 3.463 0.163 3 0 "[ . 1 . 2]" 1
2 1 2 VAL HA 1 4 ARG H . . 5.000 3.970 3.282 4.597 . 0 0 "[ . 1 . 2]" 1
3 1 2 VAL HB 1 3 ALA H . . 3.800 3.275 3.068 3.924 0.124 16 0 "[ . 1 . 2]" 1
4 1 2 VAL QG 1 3 ALA H . . 4.000 3.316 2.169 3.597 . 0 0 "[ . 1 . 2]" 1
5 1 2 VAL QG 1 4 ARG H . . 5.000 4.442 4.012 4.895 . 0 0 "[ . 1 . 2]" 1
6 1 2 VAL QG 1 6 TRP HD1 . . 3.500 3.529 3.178 3.596 0.096 19 0 "[ . 1 . 2]" 1
7 1 2 VAL QG 1 6 TRP HE3 . . 5.000 4.853 4.149 5.061 0.061 6 0 "[ . 1 . 2]" 1
8 1 3 ALA H 1 3 ALA MB . . 3.500 2.137 2.032 2.220 . 0 0 "[ . 1 . 2]" 1
9 1 3 ALA H 1 4 ARG H . . 3.500 2.759 2.555 2.959 . 0 0 "[ . 1 . 2]" 1
10 1 3 ALA H 1 17 GLY QA . . 4.500 4.525 4.050 4.633 0.133 20 0 "[ . 1 . 2]" 1
11 1 3 ALA HA 1 4 ARG H . . 3.500 3.516 3.388 3.569 0.069 11 0 "[ . 1 . 2]" 1
12 1 3 ALA HA 1 6 TRP HD1 . . 3.800 3.533 3.262 3.888 0.088 5 0 "[ . 1 . 2]" 1
13 1 3 ALA MB 1 4 ARG H . . 3.800 2.675 2.244 3.076 . 0 0 "[ . 1 . 2]" 1
14 1 4 ARG H 1 4 ARG QB . . 3.500 2.323 2.229 2.530 . 0 0 "[ . 1 . 2]" 1
15 1 4 ARG H 1 4 ARG QD . . 4.000 3.500 2.202 4.046 0.046 11 0 "[ . 1 . 2]" 1
16 1 4 ARG H 1 4 ARG QG . . 4.000 3.086 2.002 4.047 0.047 17 0 "[ . 1 . 2]" 1
17 1 4 ARG H 1 5 GLY H . . 3.500 2.749 2.571 3.243 . 0 0 "[ . 1 . 2]" 1
18 1 4 ARG HA 1 5 GLY H . . 3.500 3.473 3.393 3.567 0.067 4 0 "[ . 1 . 2]" 1
19 1 4 ARG QB 1 5 GLY H . . 3.500 2.982 2.088 3.613 0.113 16 0 "[ . 1 . 2]" 1
20 1 4 ARG QD 1 5 GLY H . . 4.500 4.147 3.181 4.534 0.034 11 0 "[ . 1 . 2]" 1
21 1 4 ARG QG 1 5 GLY H . . 4.500 3.801 2.160 4.514 0.014 9 0 "[ . 1 . 2]" 1
22 1 5 GLY H 1 6 TRP H . . 3.500 2.280 1.916 3.250 . 0 0 "[ . 1 . 2]" 1
23 1 5 GLY QA 1 6 TRP H . . 3.500 2.874 2.518 2.919 . 0 0 "[ . 1 . 2]" 1
24 1 6 TRP H 1 6 TRP HB2 . . 3.800 3.173 2.912 3.254 . 0 0 "[ . 1 . 2]" 1
25 1 6 TRP H 1 6 TRP HB3 . . 3.800 2.509 2.362 2.578 . 0 0 "[ . 1 . 2]" 1
26 1 6 TRP H 1 7 LYS H . . 3.500 2.623 2.108 2.799 . 0 0 "[ . 1 . 2]" 1
27 1 6 TRP HA 1 6 TRP HD1 . . 4.800 4.845 4.807 4.870 0.070 2 0 "[ . 1 . 2]" 1
28 1 6 TRP HA 1 6 TRP HE3 . . 4.000 1.838 1.775 1.899 . 0 0 "[ . 1 . 2]" 1
29 1 6 TRP HA 1 7 LYS H . . 3.500 3.553 3.540 3.572 0.072 9 0 "[ . 1 . 2]" 1
30 1 6 TRP HA 1 13 PHE QE . . 5.300 5.084 4.394 5.481 0.181 7 0 "[ . 1 . 2]" 1
31 1 6 TRP QB 1 6 TRP HE3 . . 3.800 3.222 3.155 3.274 . 0 0 "[ . 1 . 2]" 1
32 1 6 TRP QB 1 6 TRP HZ3 . . 5.300 5.275 5.227 5.311 0.011 20 0 "[ . 1 . 2]" 1
33 1 6 TRP QB 1 7 LYS H . . 3.800 2.068 1.938 2.465 . 0 0 "[ . 1 . 2]" 1
34 1 6 TRP QB 1 13 PHE H . . 5.000 5.134 5.059 5.331 0.331 20 0 "[ . 1 . 2]" 1
35 1 6 TRP QB 1 13 PHE QD . . 4.500 4.305 3.642 4.522 0.022 14 0 "[ . 1 . 2]" 1
36 1 6 TRP HD1 1 7 LYS QB . . 4.500 3.604 2.988 4.157 . 0 0 "[ . 1 . 2]" 1
37 1 6 TRP HD1 1 7 LYS QG . . 4.200 3.215 2.732 4.241 0.041 19 0 "[ . 1 . 2]" 1
38 1 6 TRP HD1 1 12 LEU QB . . 4.800 2.554 1.865 3.917 . 0 0 "[ . 1 . 2]" 1
39 1 6 TRP HD1 1 12 LEU QD . . 4.500 3.067 2.163 3.558 . 0 0 "[ . 1 . 2]" 1
40 1 6 TRP HD1 1 12 LEU HG . . 4.500 3.387 1.942 4.571 0.071 9 0 "[ . 1 . 2]" 1
41 1 6 TRP HD1 1 13 PHE HA . . 3.800 3.596 3.123 3.823 0.023 16 0 "[ . 1 . 2]" 1
42 1 6 TRP HD1 1 13 PHE QB . . 4.500 4.289 4.147 4.505 0.005 19 0 "[ . 1 . 2]" 1
43 1 6 TRP HD1 1 13 PHE QD . . 3.300 3.096 2.664 3.352 0.052 10 0 "[ . 1 . 2]" 1
44 1 6 TRP HD1 1 15 LYS QD . . 5.300 5.342 5.193 5.405 0.105 18 0 "[ . 1 . 2]" 1
45 1 6 TRP HE3 1 7 LYS HA . . 5.000 4.751 4.456 5.091 0.091 19 0 "[ . 1 . 2]" 1
46 1 6 TRP HE3 1 7 LYS QD . . 5.000 4.139 3.698 4.573 . 0 0 "[ . 1 . 2]" 1
47 1 6 TRP HZ2 1 7 LYS QD . . 5.000 4.121 3.137 4.606 . 0 0 "[ . 1 . 2]" 1
48 1 6 TRP HZ2 1 13 PHE HA . . 4.000 3.964 3.642 4.141 0.141 20 0 "[ . 1 . 2]" 1
49 1 6 TRP HZ3 1 7 LYS QD . . 5.300 4.448 4.154 4.873 . 0 0 "[ . 1 . 2]" 1
50 1 7 LYS H 1 7 LYS QB . . 3.800 2.378 2.227 2.535 . 0 0 "[ . 1 . 2]" 1
51 1 7 LYS H 1 7 LYS QD . . 3.800 3.781 2.855 3.973 0.173 17 0 "[ . 1 . 2]" 1
52 1 7 LYS H 1 7 LYS QG . . 4.000 3.221 2.993 4.095 0.095 14 0 "[ . 1 . 2]" 1
53 1 7 LYS H 1 8 ARG H . . 4.200 3.111 2.827 4.371 0.171 5 0 "[ . 1 . 2]" 1
54 1 7 LYS HA 1 8 ARG H . . 3.500 3.370 2.141 3.531 0.031 19 0 "[ . 1 . 2]" 1
55 1 7 LYS QB 1 8 ARG H . . 3.800 2.031 1.832 3.367 . 0 0 "[ . 1 . 2]" 1
56 1 7 LYS QD 1 8 ARG H . . 4.200 4.206 3.282 4.380 0.180 19 0 "[ . 1 . 2]" 1
57 1 7 LYS QG 1 8 ARG H . . 4.500 3.865 3.724 4.659 0.159 6 0 "[ . 1 . 2]" 1
58 1 8 ARG H 1 8 ARG QB . . 3.500 2.535 2.442 3.148 . 0 0 "[ . 1 . 2]" 1
59 1 8 ARG H 1 8 ARG QD . . 4.000 3.557 2.396 3.999 . 0 0 "[ . 1 . 2]" 1
60 1 8 ARG H 1 8 ARG QG . . 4.000 2.923 2.057 3.545 . 0 0 "[ . 1 . 2]" 1
61 1 8 ARG H 1 9 LYS H . . 3.500 3.337 2.544 3.594 0.094 20 0 "[ . 1 . 2]" 1
62 1 8 ARG HA 1 9 LYS H . . 3.500 3.362 3.292 3.482 . 0 0 "[ . 1 . 2]" 1
63 1 8 ARG QB 1 9 LYS H . . 4.500 1.953 1.715 3.834 . 0 0 "[ . 1 . 2]" 1
64 1 8 ARG QD 1 9 LYS H . . 4.800 3.880 3.526 4.607 . 0 0 "[ . 1 . 2]" 1
65 1 8 ARG QG 1 9 LYS H . . 4.500 3.505 1.924 3.790 . 0 0 "[ . 1 . 2]" 1
66 1 9 LYS H 1 9 LYS QB . . 3.800 2.739 2.316 3.157 . 0 0 "[ . 1 . 2]" 1
67 1 9 LYS H 1 9 LYS QD . . 3.800 3.266 2.414 3.837 0.037 17 0 "[ . 1 . 2]" 1
68 1 9 LYS H 1 9 LYS QG . . 3.800 2.758 1.895 3.691 . 0 0 "[ . 1 . 2]" 1
69 1 9 LYS H 1 10 CYS H . . 3.500 2.470 2.020 3.569 0.069 6 0 "[ . 1 . 2]" 1
70 1 9 LYS HA 1 10 CYS H . . 3.500 3.544 3.351 3.571 0.071 19 0 "[ . 1 . 2]" 1
71 1 9 LYS QB 1 10 CYS H . . 4.000 2.327 1.729 3.147 . 0 0 "[ . 1 . 2]" 1
72 1 9 LYS QD 1 10 CYS H . . 4.500 3.739 2.609 4.580 0.080 17 0 "[ . 1 . 2]" 1
73 1 9 LYS QG 1 10 CYS H . . 4.500 3.292 1.854 4.259 . 0 0 "[ . 1 . 2]" 1
74 1 10 CYS H 1 10 CYS HB2 . . 3.800 2.198 2.086 3.057 . 0 0 "[ . 1 . 2]" 1
75 1 10 CYS H 1 10 CYS HB3 . . 3.800 3.382 3.291 3.570 . 0 0 "[ . 1 . 2]" 1
76 1 11 PRO QB 1 12 LEU H . . 5.000 3.208 2.161 3.912 . 0 0 "[ . 1 . 2]" 1
77 1 11 PRO QG 1 12 LEU H . . 4.500 4.578 3.854 4.706 0.206 9 0 "[ . 1 . 2]" 1
78 1 12 LEU H 1 12 LEU QB . . 3.500 2.721 2.220 3.119 . 0 0 "[ . 1 . 2]" 1
79 1 12 LEU H 1 12 LEU QD . . 3.800 2.795 1.830 3.896 0.096 19 0 "[ . 1 . 2]" 1
80 1 12 LEU H 1 12 LEU HG . . 4.500 3.345 1.930 4.605 0.105 15 0 "[ . 1 . 2]" 1
81 1 12 LEU H 1 13 PHE H . . 4.500 3.313 2.812 3.760 . 0 0 "[ . 1 . 2]" 1
82 1 12 LEU H 1 17 GLY QA . . 4.000 3.379 1.926 4.051 0.051 16 0 "[ . 1 . 2]" 1
83 1 12 LEU HA 1 13 PHE H . . 3.500 3.397 3.220 3.529 0.029 9 0 "[ . 1 . 2]" 1
84 1 12 LEU QB 1 13 PHE H . . 4.500 1.820 1.609 2.062 . 0 0 "[ . 1 . 2]" 1
85 1 12 LEU QB 1 13 PHE HD1 . . 5.000 2.550 1.741 3.700 . 0 0 "[ . 1 . 2]" 1
86 1 12 LEU QB 1 13 PHE QE . . 5.000 3.787 2.799 5.150 0.150 19 0 "[ . 1 . 2]" 1
87 1 12 LEU QD 1 13 PHE H . . 4.900 2.484 1.810 3.416 . 0 0 "[ . 1 . 2]" 1
88 1 12 LEU QD 1 13 PHE HD1 . . 4.000 2.184 1.905 3.537 . 0 0 "[ . 1 . 2]" 1
89 1 12 LEU QD 1 13 PHE QE . . 4.000 2.956 2.428 4.015 0.015 5 0 "[ . 1 . 2]" 1
90 1 12 LEU HG 1 13 PHE H . . 4.800 2.643 1.917 4.373 . 0 0 "[ . 1 . 2]" 1
91 1 12 LEU HG 1 13 PHE HD1 . . 5.000 3.178 1.953 4.742 . 0 0 "[ . 1 . 2]" 1
92 1 12 LEU HG 1 13 PHE QE . . 5.000 4.418 3.241 5.199 0.199 14 0 "[ . 1 . 2]" 1
93 1 13 PHE H 1 13 PHE HB2 . . 3.800 2.467 2.283 2.640 . 0 0 "[ . 1 . 2]" 1
94 1 13 PHE H 1 13 PHE HB3 . . 3.800 3.643 3.558 3.701 . 0 0 "[ . 1 . 2]" 1
95 1 13 PHE H 1 14 GLY H . . 3.500 3.339 3.031 3.662 0.162 6 0 "[ . 1 . 2]" 1
96 1 13 PHE HA 1 13 PHE QD . . 4.000 3.019 2.765 3.153 . 0 0 "[ . 1 . 2]" 1
97 1 13 PHE HA 1 13 PHE QE . . 5.300 4.672 4.536 4.817 . 0 0 "[ . 1 . 2]" 1
98 1 13 PHE HA 1 14 GLY H . . 3.500 3.422 3.293 3.520 0.020 13 0 "[ . 1 . 2]" 1
99 1 13 PHE HB2 1 13 PHE QE . . 5.000 4.418 4.387 4.471 . 0 0 "[ . 1 . 2]" 1
100 1 13 PHE HB2 1 14 GLY H . . 5.000 1.847 1.692 2.042 . 0 0 "[ . 1 . 2]" 1
101 1 13 PHE HB3 1 13 PHE QE . . 5.000 4.393 4.370 4.422 . 0 0 "[ . 1 . 2]" 1
102 1 13 PHE HB3 1 14 GLY H . . 5.000 2.249 1.886 2.583 . 0 0 "[ . 1 . 2]" 1
103 1 14 GLY H 1 15 LYS H . . 3.500 2.154 1.858 2.699 . 0 0 "[ . 1 . 2]" 1
104 1 14 GLY QA 1 15 LYS H . . 3.500 2.885 2.737 2.919 . 0 0 "[ . 1 . 2]" 1
105 1 15 LYS H 1 15 LYS QB . . 3.800 2.793 2.513 3.115 . 0 0 "[ . 1 . 2]" 1
106 1 15 LYS H 1 15 LYS QD . . 4.000 2.027 1.872 2.586 . 0 0 "[ . 1 . 2]" 1
107 1 15 LYS H 1 15 LYS QG . . 4.000 2.443 1.874 2.977 . 0 0 "[ . 1 . 2]" 1
108 1 15 LYS H 1 16 GLY H . . 3.800 3.459 2.655 3.865 0.065 7 0 "[ . 1 . 2]" 1
109 1 15 LYS HA 1 16 GLY H . . 3.500 3.353 3.212 3.568 0.068 6 0 "[ . 1 . 2]" 1
110 1 15 LYS QB 1 16 GLY H . . 4.000 1.778 1.690 2.032 . 0 0 "[ . 1 . 2]" 1
111 1 15 LYS QD 1 16 GLY H . . 4.800 3.398 1.899 3.879 . 0 0 "[ . 1 . 2]" 1
112 1 15 LYS QG 1 16 GLY H . . 4.500 2.960 1.938 3.874 . 0 0 "[ . 1 . 2]" 1
113 1 16 GLY H 1 17 GLY H . . 3.500 2.980 1.949 3.546 0.046 12 0 "[ . 1 . 2]" 1
114 1 16 GLY QA 1 17 GLY H . . 3.500 2.309 2.120 2.771 . 0 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Saturday, June 15, 2024 11:33:12 PM GMT (wattos1)