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 |
|
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526469 |
2lmb   |
18110 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lmb
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 73
_Distance_constraint_stats_list.Viol_count 155
_Distance_constraint_stats_list.Viol_total 118.681
_Distance_constraint_stats_list.Viol_max 0.298
_Distance_constraint_stats_list.Viol_rms 0.0201
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0041
_Distance_constraint_stats_list.Viol_average_violations_only 0.0383
_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 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 GLN 0.114 0.011 6 0 "[ . 1 . 2]"
1 4 ARG 0.230 0.022 12 0 "[ . 1 . 2]"
1 5 ARG 2.886 0.193 19 0 "[ . 1 . 2]"
1 6 GLN 0.801 0.058 19 0 "[ . 1 . 2]"
1 7 ARG 1.234 0.058 19 0 "[ . 1 . 2]"
1 8 ARG 0.089 0.018 4 0 "[ . 1 . 2]"
1 9 GLY 0.096 0.046 9 0 "[ . 1 . 2]"
1 10 GLU 1.013 0.298 7 0 "[ . 1 . 2]"
1 11 GLU 4.449 0.298 7 0 "[ . 1 . 2]"
1 12 ARG 0.955 0.076 9 0 "[ . 1 . 2]"
1 13 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ALA 0.000 0.000 . 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 MET H1 1 1 MET HB3 . . 4.150 3.331 2.616 3.906 . 0 0 "[ . 1 . 2]" 1
2 1 2 TRP HA 1 3 GLN HA . . 5.500 4.405 4.363 4.460 . 0 0 "[ . 1 . 2]" 1
3 1 3 GLN H 1 4 ARG H . . 4.070 2.674 2.628 2.708 . 0 0 "[ . 1 . 2]" 1
4 1 3 GLN H 1 5 ARG H . . 4.790 4.228 4.006 4.447 . 0 0 "[ . 1 . 2]" 1
5 1 3 GLN H 1 6 GLN H . . 5.470 4.636 4.464 4.887 . 0 0 "[ . 1 . 2]" 1
6 1 3 GLN HA 1 4 ARG H . . 3.350 2.965 2.844 3.042 . 0 0 "[ . 1 . 2]" 1
7 1 3 GLN HA 1 4 ARG HA . . 5.500 4.613 4.593 4.634 . 0 0 "[ . 1 . 2]" 1
8 1 3 GLN HA 1 6 GLN H . . 5.700 3.138 2.969 3.216 . 0 0 "[ . 1 . 2]" 1
9 1 3 GLN HA 1 6 GLN HG3 . . 5.910 2.984 1.997 4.142 . 0 0 "[ . 1 . 2]" 1
10 1 3 GLN HA 1 7 ARG HE . . 5.790 5.782 5.566 5.799 0.009 12 0 "[ . 1 . 2]" 1
11 1 3 GLN HB3 1 4 ARG H . . 5.650 4.359 4.188 4.508 . 0 0 "[ . 1 . 2]" 1
12 1 3 GLN HB3 1 7 ARG HE . . 4.590 4.561 4.459 4.601 0.011 6 0 "[ . 1 . 2]" 1
13 1 4 ARG H 1 4 ARG HB3 . . 3.890 3.390 3.361 3.477 . 0 0 "[ . 1 . 2]" 1
14 1 4 ARG H 1 5 ARG H . . 4.600 2.283 2.247 2.326 . 0 0 "[ . 1 . 2]" 1
15 1 4 ARG HA 1 5 ARG H . . 4.320 3.509 3.443 3.542 . 0 0 "[ . 1 . 2]" 1
16 1 4 ARG HA 1 5 ARG HA . . 5.500 4.613 4.554 4.635 . 0 0 "[ . 1 . 2]" 1
17 1 4 ARG HA 1 7 ARG H . . 5.640 4.696 4.646 4.770 . 0 0 "[ . 1 . 2]" 1
18 1 4 ARG HA 1 7 ARG HE . . 5.870 3.984 3.507 4.886 . 0 0 "[ . 1 . 2]" 1
19 1 4 ARG HA 1 7 ARG HG3 . . 5.910 5.921 5.908 5.932 0.022 12 0 "[ . 1 . 2]" 1
20 1 4 ARG HB3 1 5 ARG H . . 5.580 3.266 3.075 3.654 . 0 0 "[ . 1 . 2]" 1
21 1 5 ARG H 1 6 GLN H . . 4.790 2.260 2.021 2.361 . 0 0 "[ . 1 . 2]" 1
22 1 5 ARG H 1 11 GLU O . . 2.000 2.106 2.053 2.193 0.193 19 0 "[ . 1 . 2]" 1
23 1 5 ARG HA 1 6 GLN H . . 3.460 3.317 3.304 3.329 . 0 0 "[ . 1 . 2]" 1
24 1 5 ARG HA 1 6 GLN HA . . 5.500 4.859 4.853 4.865 . 0 0 "[ . 1 . 2]" 1
25 1 5 ARG HA 1 8 ARG H . . 5.220 3.248 3.173 3.361 . 0 0 "[ . 1 . 2]" 1
26 1 5 ARG HA 1 8 ARG HG3 . . 5.480 4.930 4.733 5.061 . 0 0 "[ . 1 . 2]" 1
27 1 5 ARG HA 1 10 GLU H . . 5.940 4.390 4.259 4.587 . 0 0 "[ . 1 . 2]" 1
28 1 5 ARG HB3 1 6 GLN H . . 5.720 4.054 3.833 4.355 . 0 0 "[ . 1 . 2]" 1
29 1 5 ARG HB3 1 10 GLU H . . 5.780 2.937 2.623 3.316 . 0 0 "[ . 1 . 2]" 1
30 1 5 ARG HB3 1 10 GLU HB3 . . 5.190 3.163 2.785 3.747 . 0 0 "[ . 1 . 2]" 1
31 1 5 ARG HD3 1 12 ARG HA . . 5.150 4.417 3.410 5.165 0.015 11 0 "[ . 1 . 2]" 1
32 1 5 ARG HE 1 10 GLU HB3 . . 5.050 4.143 2.778 5.055 0.005 7 0 "[ . 1 . 2]" 1
33 1 5 ARG HE 1 11 GLU H . . 5.320 5.236 4.401 5.384 0.064 2 0 "[ . 1 . 2]" 1
34 1 5 ARG HE 1 12 ARG HA . . 5.900 4.484 1.931 5.976 0.076 9 0 "[ . 1 . 2]" 1
35 1 5 ARG N 1 11 GLU O . . 3.000 2.962 2.879 3.049 0.049 19 0 "[ . 1 . 2]" 1
36 1 5 ARG O 1 9 GLY H . . 2.000 1.935 1.864 2.046 0.046 9 0 "[ . 1 . 2]" 1
37 1 5 ARG O 1 9 GLY N . . 3.000 2.860 2.786 2.969 . 0 0 "[ . 1 . 2]" 1
38 1 6 GLN H 1 7 ARG H . . 4.610 2.706 2.689 2.727 . 0 0 "[ . 1 . 2]" 1
39 1 6 GLN H 1 8 ARG H . . 5.970 4.106 4.042 4.151 . 0 0 "[ . 1 . 2]" 1
40 1 6 GLN HA 1 7 ARG H . . 5.560 3.476 3.447 3.515 . 0 0 "[ . 1 . 2]" 1
41 1 6 GLN HA 1 7 ARG HA . . 5.500 4.741 4.700 4.788 . 0 0 "[ . 1 . 2]" 1
42 1 6 GLN HA 1 7 ARG HB3 . . 6.500 6.540 6.516 6.558 0.058 19 0 "[ . 1 . 2]" 1
43 1 6 GLN HA 1 8 ARG H . . 6.000 3.863 3.750 3.922 . 0 0 "[ . 1 . 2]" 1
44 1 6 GLN HA 1 9 GLY H . . 5.660 3.238 3.115 3.370 . 0 0 "[ . 1 . 2]" 1
45 1 6 GLN HA 1 10 GLU H . . 4.980 3.423 3.248 3.651 . 0 0 "[ . 1 . 2]" 1
46 1 6 GLN HB3 1 7 ARG H . . 5.770 3.406 2.955 4.128 . 0 0 "[ . 1 . 2]" 1
47 1 7 ARG H 1 8 ARG H . . 4.520 2.477 2.378 2.595 . 0 0 "[ . 1 . 2]" 1
48 1 7 ARG HA 1 8 ARG H . . 3.430 3.433 3.419 3.448 0.018 4 0 "[ . 1 . 2]" 1
49 1 7 ARG HA 1 8 ARG HA . . 5.500 4.622 4.620 4.624 . 0 0 "[ . 1 . 2]" 1
50 1 7 ARG HA 1 9 GLY H . . 5.510 4.548 4.501 4.606 . 0 0 "[ . 1 . 2]" 1
51 1 7 ARG HA 1 11 GLU H . . 7.500 6.318 6.254 6.433 . 0 0 "[ . 1 . 2]" 1
52 1 7 ARG HB3 1 8 ARG H . . 5.910 3.758 3.716 3.805 . 0 0 "[ . 1 . 2]" 1
53 1 8 ARG H 1 8 ARG HB3 . . 4.200 3.500 3.464 3.544 . 0 0 "[ . 1 . 2]" 1
54 1 8 ARG H 1 9 GLY H . . 4.600 2.201 2.183 2.213 . 0 0 "[ . 1 . 2]" 1
55 1 8 ARG H 1 9 GLY QA . . 5.140 4.180 4.176 4.183 . 0 0 "[ . 1 . 2]" 1
56 1 8 ARG H 1 10 GLU H . . 5.400 3.529 3.493 3.561 . 0 0 "[ . 1 . 2]" 1
57 1 8 ARG HA 1 9 GLY H . . 5.170 3.513 3.500 3.523 . 0 0 "[ . 1 . 2]" 1
58 1 8 ARG HB3 1 10 GLU HG3 . . 5.080 4.209 3.811 4.564 . 0 0 "[ . 1 . 2]" 1
59 1 9 GLY H 1 10 GLU H . . 4.390 1.878 1.861 1.895 . 0 0 "[ . 1 . 2]" 1
60 1 9 GLY HA2 1 10 GLU H . . 4.990 3.114 3.085 3.142 . 0 0 "[ . 1 . 2]" 1
61 1 9 GLY HA3 1 10 GLU H . . 5.520 3.410 3.391 3.429 . 0 0 "[ . 1 . 2]" 1
62 1 10 GLU HA 1 11 GLU H . . 3.480 3.413 3.337 3.457 . 0 0 "[ . 1 . 2]" 1
63 1 10 GLU HA 1 11 GLU HA . . 5.500 5.203 5.142 5.240 . 0 0 "[ . 1 . 2]" 1
64 1 10 GLU HA 1 11 GLU HB3 . . 5.500 4.912 4.619 5.798 0.298 7 0 "[ . 1 . 2]" 1
65 1 10 GLU HA 1 11 GLU HG3 . . 7.570 6.141 3.437 6.695 . 0 0 "[ . 1 . 2]" 1
66 1 10 GLU HB3 1 11 GLU H . . 4.260 3.884 3.680 4.226 . 0 0 "[ . 1 . 2]" 1
67 1 11 GLU HA 1 12 ARG H . . 3.530 3.570 3.569 3.572 0.042 16 0 "[ . 1 . 2]" 1
68 1 11 GLU HA 1 12 ARG HA . . 5.500 4.564 4.548 4.597 . 0 0 "[ . 1 . 2]" 1
69 1 11 GLU HA 1 12 ARG HB3 . . 6.500 6.152 4.831 6.472 . 0 0 "[ . 1 . 2]" 1
70 1 11 GLU HB3 1 12 ARG H . . 4.310 2.376 2.075 3.458 . 0 0 "[ . 1 . 2]" 1
71 1 12 ARG HA 1 13 LYS HA . . 5.500 4.303 4.298 4.328 . 0 0 "[ . 1 . 2]" 1
72 1 13 LYS HA 1 14 ALA H . . 3.310 2.147 2.140 2.190 . 0 0 "[ . 1 . 2]" 1
73 1 14 ALA H 1 14 ALA MB . . 3.500 2.565 2.384 2.642 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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