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 |
|
|
564985 |
2lwc   |
18619 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lwc
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 65
_Distance_constraint_stats_list.Viol_count 78
_Distance_constraint_stats_list.Viol_total 205.290
_Distance_constraint_stats_list.Viol_max 0.392
_Distance_constraint_stats_list.Viol_rms 0.0483
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0079
_Distance_constraint_stats_list.Viol_average_violations_only 0.1316
_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 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 GLY 7.624 0.392 18 0 "[ . 1 . 2]"
1 3 GLY 0.044 0.012 10 0 "[ . 1 . 2]"
1 4 PHE 1.926 0.090 2 0 "[ . 1 . 2]"
1 5 MET 0.733 0.102 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 1 TYR HA 1 1 TYR QD 2.700 . 3.600 2.424 1.888 2.945 . 0 0 "[ . 1 . 2]" 1
2 1 1 TYR HA 1 1 TYR QE 3.700 . 5.600 4.266 4.045 4.436 . 0 0 "[ . 1 . 2]" 1
3 1 1 TYR HA 1 2 GLY H 2.600 . 3.400 2.484 2.360 2.586 . 0 0 "[ . 1 . 2]" 1
4 1 1 TYR HA 1 3 GLY H 3.150 . 4.500 4.304 4.042 4.440 . 0 0 "[ . 1 . 2]" 1
5 1 1 TYR HA 1 4 PHE QD 4.400 . 7.000 6.079 5.846 6.332 . 0 0 "[ . 1 . 2]" 1
6 1 1 TYR QB 1 2 GLY H 2.700 . 3.600 3.065 2.656 3.276 . 0 0 "[ . 1 . 2]" 1
7 1 1 TYR QB 1 3 GLY H 2.900 . 4.000 2.788 2.571 2.982 . 0 0 "[ . 1 . 2]" 1
8 1 1 TYR QB 1 4 PHE HZ 3.400 . 5.000 3.035 1.816 4.128 . 0 0 "[ . 1 . 2]" 1
9 1 1 TYR QD 1 2 GLY H 4.400 . 7.000 2.724 2.167 3.113 . 0 0 "[ . 1 . 2]" 1
10 1 1 TYR QD 1 2 GLY HA2 4.900 . 8.000 4.726 4.432 5.047 . 0 0 "[ . 1 . 2]" 1
11 1 1 TYR QD 1 3 GLY H 4.400 . 7.000 2.351 1.882 2.888 . 0 0 "[ . 1 . 2]" 1
12 1 1 TYR QE 1 2 GLY H 4.400 . 7.000 3.928 3.424 4.620 . 0 0 "[ . 1 . 2]" 1
13 1 1 TYR QE 1 3 GLY H 4.400 . 7.000 4.162 3.481 4.670 . 0 0 "[ . 1 . 2]" 1
14 1 1 TYR QE 1 3 GLY HA3 4.900 . 8.000 3.493 2.501 4.609 . 0 0 "[ . 1 . 2]" 1
15 1 1 TYR QE 1 4 PHE H 4.400 . 7.000 5.572 5.108 5.977 . 0 0 "[ . 1 . 2]" 1
16 1 2 GLY H 1 2 GLY HA2 2.200 . 2.600 2.981 2.952 2.992 0.392 18 0 "[ . 1 . 2]" 1
17 1 2 GLY H 1 3 GLY H 2.650 . 3.500 2.607 1.981 2.959 . 0 0 "[ . 1 . 2]" 1
18 1 2 GLY H 1 3 GLY HA3 3.500 . 5.200 4.393 3.984 4.752 . 0 0 "[ . 1 . 2]" 1
19 1 2 GLY H 1 4 PHE QE 4.400 . 7.000 4.702 4.302 5.000 . 0 0 "[ . 1 . 2]" 1
20 1 2 GLY HA2 1 3 GLY H 2.500 . 3.200 2.933 2.827 3.143 . 0 0 "[ . 1 . 2]" 1
21 1 2 GLY HA2 1 4 PHE H 3.300 . 4.800 3.770 3.228 4.250 . 0 0 "[ . 1 . 2]" 1
22 1 2 GLY HA2 1 4 PHE QE 4.900 . 8.000 5.080 4.177 5.958 . 0 0 "[ . 1 . 2]" 1
23 1 2 GLY HA2 1 5 MET H 3.800 . 5.800 3.663 3.072 4.259 . 0 0 "[ . 1 . 2]" 1
24 1 3 GLY H 1 4 PHE QD 4.400 . 7.000 3.309 2.814 3.838 . 0 0 "[ . 1 . 2]" 1
25 1 3 GLY H 1 4 PHE QE 4.400 . 7.000 3.595 3.111 4.026 . 0 0 "[ . 1 . 2]" 1
26 1 3 GLY H 1 4 PHE HZ 3.400 . 5.000 4.935 4.783 5.012 0.012 10 0 "[ . 1 . 2]" 1
27 1 3 GLY H 1 5 MET QG 3.840 . 5.880 4.028 3.118 5.114 . 0 0 "[ . 1 . 2]" 1
28 1 3 GLY HA3 1 4 PHE H 2.500 . 3.200 3.022 2.842 3.197 . 0 0 "[ . 1 . 2]" 1
29 1 3 GLY HA3 1 4 PHE QD 4.900 . 8.000 3.423 2.861 3.908 . 0 0 "[ . 1 . 2]" 1
30 1 3 GLY HA3 1 5 MET H 3.550 . 5.300 4.976 4.666 5.245 . 0 0 "[ . 1 . 2]" 1
31 1 4 PHE H 1 4 PHE HA 2.350 . 2.900 2.987 2.969 2.990 0.090 2 0 "[ . 1 . 2]" 1
32 1 4 PHE H 1 4 PHE HB2 2.850 . 3.900 3.646 3.578 3.691 . 0 0 "[ . 1 . 2]" 1
33 1 4 PHE H 1 4 PHE HB3 2.850 . 3.900 3.113 2.869 3.280 . 0 0 "[ . 1 . 2]" 1
34 1 4 PHE H 1 4 PHE QD 3.100 . 4.400 2.484 2.372 2.780 . 0 0 "[ . 1 . 2]" 1
35 1 4 PHE H 1 4 PHE QE 3.900 . 6.000 3.683 3.637 3.821 . 0 0 "[ . 1 . 2]" 1
36 1 4 PHE H 1 4 PHE HZ 3.300 . 4.800 4.794 4.727 4.824 0.024 8 0 "[ . 1 . 2]" 1
37 1 4 PHE H 1 5 MET H 2.800 . 3.800 2.028 1.888 2.248 . 0 0 "[ . 1 . 2]" 1
38 1 4 PHE H 1 5 MET QB 3.900 . 6.000 3.953 3.505 4.514 . 0 0 "[ . 1 . 2]" 1
39 1 4 PHE H 1 5 MET HG2 3.400 . 5.000 4.256 3.283 4.981 . 0 0 "[ . 1 . 2]" 1
40 1 4 PHE H 1 5 MET QG 3.260 . 4.720 3.470 2.834 4.254 . 0 0 "[ . 1 . 2]" 1
41 1 4 PHE H 1 5 MET HG3 3.400 . 5.000 3.817 2.884 4.786 . 0 0 "[ . 1 . 2]" 1
42 1 4 PHE HA 1 4 PHE QE 3.850 . 5.900 5.586 5.569 5.597 . 0 0 "[ . 1 . 2]" 1
43 1 4 PHE HA 1 5 MET H 2.700 . 3.600 3.553 3.507 3.575 . 0 0 "[ . 1 . 2]" 1
44 1 4 PHE QB 1 5 MET H 3.055 . 4.310 3.306 3.166 3.491 . 0 0 "[ . 1 . 2]" 1
45 1 4 PHE HB2 1 5 MET H 3.150 . 4.500 3.536 3.349 3.783 . 0 0 "[ . 1 . 2]" 1
46 1 4 PHE HB3 1 5 MET H 3.150 . 4.500 3.977 3.898 4.101 . 0 0 "[ . 1 . 2]" 1
47 1 4 PHE QD 1 5 MET H 4.400 . 7.000 2.591 2.415 2.969 . 0 0 "[ . 1 . 2]" 1
48 1 4 PHE QD 1 5 MET HA 4.400 . 7.000 2.957 2.617 3.201 . 0 0 "[ . 1 . 2]" 1
49 1 4 PHE QD 1 5 MET QB 4.900 . 8.000 3.418 2.552 4.310 . 0 0 "[ . 1 . 2]" 1
50 1 4 PHE QD 1 5 MET HG2 4.400 . 7.000 3.318 2.147 4.442 . 0 0 "[ . 1 . 2]" 1
51 1 4 PHE QD 1 5 MET QG 4.225 . 6.650 3.052 2.129 3.766 . 0 0 "[ . 1 . 2]" 1
52 1 4 PHE QD 1 5 MET HG3 4.400 . 7.000 3.857 3.227 4.534 . 0 0 "[ . 1 . 2]" 1
53 1 4 PHE QE 1 5 MET H 4.400 . 7.000 3.502 3.398 3.781 . 0 0 "[ . 1 . 2]" 1
54 1 4 PHE QE 1 5 MET HA 4.400 . 7.000 4.162 3.762 4.500 . 0 0 "[ . 1 . 2]" 1
55 1 4 PHE QE 1 5 MET HG2 4.400 . 7.000 2.828 1.961 3.754 . 0 0 "[ . 1 . 2]" 1
56 1 4 PHE QE 1 5 MET HG3 4.400 . 7.000 3.378 2.177 4.283 . 0 0 "[ . 1 . 2]" 1
57 1 4 PHE HZ 1 5 MET H 3.400 . 5.000 4.531 4.377 4.741 . 0 0 "[ . 1 . 2]" 1
58 1 4 PHE HZ 1 5 MET QB 3.900 . 6.000 4.652 3.936 5.364 . 0 0 "[ . 1 . 2]" 1
59 1 4 PHE HZ 1 5 MET HG2 3.400 . 5.000 4.037 3.407 4.935 . 0 0 "[ . 1 . 2]" 1
60 1 4 PHE HZ 1 5 MET HG3 3.400 . 5.000 4.284 3.484 5.008 0.008 8 0 "[ . 1 . 2]" 1
61 1 5 MET H 1 5 MET HA 2.300 . 2.800 2.832 2.773 2.902 0.102 20 0 "[ . 1 . 2]" 1
62 1 5 MET H 1 5 MET QB 2.800 . 3.800 2.332 2.079 2.568 . 0 0 "[ . 1 . 2]" 1
63 1 5 MET H 1 5 MET HG2 3.150 . 4.500 2.736 1.918 3.212 . 0 0 "[ . 1 . 2]" 1
64 1 5 MET H 1 5 MET QG 2.780 . 3.760 2.186 1.840 2.747 . 0 0 "[ . 1 . 2]" 1
65 1 5 MET H 1 5 MET HG3 3.150 . 4.500 2.496 1.866 3.359 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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