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 |
|
|
602237 |
2n4h   |
25668 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n4h
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 51
_Distance_constraint_stats_list.Viol_count 84
_Distance_constraint_stats_list.Viol_total 114.495
_Distance_constraint_stats_list.Viol_max 0.474
_Distance_constraint_stats_list.Viol_rms 0.0654
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0224
_Distance_constraint_stats_list.Viol_average_violations_only 0.1363
_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 4 GLY 0.000 0.000 . 0 "[ . 1]"
1 5 ALA 0.000 0.000 . 0 "[ . 1]"
1 6 PHE 1.425 0.421 1 0 "[ . 1]"
1 7 SER 0.000 0.000 . 0 "[ . 1]"
1 8 ILE 0.000 0.000 . 0 "[ . 1]"
1 11 ALA 1.149 0.222 6 0 "[ . 1]"
1 12 MET 0.007 0.005 8 0 "[ . 1]"
1 14 ALA 1.141 0.222 6 0 "[ . 1]"
1 17 GLN 0.000 0.000 . 0 "[ . 1]"
1 19 ALA 0.000 0.000 . 0 "[ . 1]"
1 20 LEU 0.786 0.123 7 0 "[ . 1]"
1 22 SER 0.000 0.000 . 0 "[ . 1]"
1 23 SER 2.656 0.228 8 0 "[ . 1]"
1 24 TRP 0.000 0.000 . 0 "[ . 1]"
1 25 GLY 0.329 0.328 10 0 "[ . 1]"
1 26 MET 1.632 0.474 9 0 "[ . 1]"
1 28 GLY 1.072 0.153 1 0 "[ . 1]"
1 29 MET 1.072 0.153 1 0 "[ . 1]"
1 30 LEU 1.001 0.122 8 0 "[ . 1]"
1 31 ALA 0.000 0.000 . 0 "[ . 1]"
1 32 SER 0.000 0.000 . 0 "[ . 1]"
1 33 ARG 0.498 0.466 1 0 "[ . 1]"
1 34 GLN 0.000 0.000 . 0 "[ . 1]"
1 35 ASN 1.231 0.154 5 0 "[ . 1]"
1 40 SER 0.000 0.000 . 0 "[ . 1]"
1 45 ASN 0.000 0.000 . 0 "[ . 1]"
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 4 GLY H 1 4 GLY HA2 2.645 . 3.519 2.337 2.303 2.404 . 0 0 "[ . 1]" 1
2 1 5 ALA H 1 5 ALA MB 2.941 . 4.022 2.250 2.223 2.281 . 0 0 "[ . 1]" 1
3 1 6 PHE H 1 6 PHE HA 2.944 . 4.027 2.903 2.874 2.932 . 0 0 "[ . 1]" 1
4 1 6 PHE H 1 6 PHE HD2 3.553 . 5.131 3.182 2.389 4.476 . 0 0 "[ . 1]" 1
5 1 6 PHE H 1 6 PHE HE1 3.852 . 5.707 5.309 3.913 6.128 0.421 1 0 "[ . 1]" 1
6 1 7 SER H 1 7 SER HA 2.922 . 3.989 2.874 2.827 2.916 . 0 0 "[ . 1]" 1
7 1 8 ILE H 1 8 ILE HA 2.327 . 3.004 2.858 2.266 2.950 . 0 0 "[ . 1]" 1
8 1 8 ILE H 1 8 ILE MD 3.135 . 4.363 3.498 2.614 4.323 . 0 0 "[ . 1]" 1
9 1 11 ALA H 1 11 ALA HA 2.736 . 3.672 2.901 2.757 2.943 . 0 0 "[ . 1]" 1
10 1 11 ALA H 1 12 MET QB 2.765 . 3.721 3.639 3.488 3.726 0.005 8 0 "[ . 1]" 1
11 1 11 ALA H 1 14 ALA MB 2.730 . 3.662 3.776 3.676 3.884 0.222 6 0 "[ . 1]" 1
12 1 11 ALA HA 1 11 ALA MB 3.097 . 4.296 2.134 2.128 2.137 . 0 0 "[ . 1]" 1
13 1 12 MET H 1 12 MET QB 2.628 . 3.491 2.257 2.168 2.377 . 0 0 "[ . 1]" 1
14 1 12 MET HA 1 12 MET QB 3.240 . 4.552 2.367 2.299 2.428 . 0 0 "[ . 1]" 1
15 1 14 ALA H 1 14 ALA HA 2.596 . 3.438 2.824 2.778 2.847 . 0 0 "[ . 1]" 1
16 1 14 ALA HA 1 17 GLN H 8.084 . 16.252 3.504 3.249 3.896 . 0 0 "[ . 1]" 1
17 1 17 GLN H 1 17 GLN HA 2.801 . 3.782 2.825 2.805 2.844 . 0 0 "[ . 1]" 1
18 1 19 ALA H 1 19 ALA HA 2.884 . 3.924 2.831 2.806 2.863 . 0 0 "[ . 1]" 1
19 1 19 ALA HA 1 20 LEU H 2.843 . 3.853 3.484 3.344 3.564 . 0 0 "[ . 1]" 1
20 1 20 LEU H 1 20 LEU HA 2.142 . 2.715 2.794 2.768 2.838 0.123 7 0 "[ . 1]" 1
21 1 20 LEU HA 1 20 LEU HB2 2.559 . 3.377 2.649 2.451 3.017 . 0 0 "[ . 1]" 1
22 1 20 LEU HA 1 20 LEU HB3 2.444 . 3.191 2.793 2.406 3.019 . 0 0 "[ . 1]" 1
23 1 22 SER H 1 22 SER HA 2.950 . 4.038 2.892 2.857 2.923 . 0 0 "[ . 1]" 1
24 1 22 SER H 1 22 SER HB3 3.411 . 4.865 2.981 2.469 3.655 . 0 0 "[ . 1]" 1
25 1 23 SER H 1 23 SER HA 2.103 . 2.656 2.835 2.781 2.884 0.228 8 0 "[ . 1]" 1
26 1 23 SER H 1 23 SER HB3 2.581 . 3.414 3.120 2.493 3.602 0.188 4 0 "[ . 1]" 1
27 1 24 TRP H 1 24 TRP HA 2.719 . 3.643 2.940 2.922 2.945 . 0 0 "[ . 1]" 1
28 1 25 GLY H 1 25 GLY HA2 2.842 . 3.852 2.332 2.311 2.350 . 0 0 "[ . 1]" 1
29 1 25 GLY HA2 1 26 MET H 2.340 . 3.024 2.902 2.651 3.352 0.328 10 0 "[ . 1]" 1
30 1 26 MET H 1 26 MET HB3 2.440 . 3.184 2.886 2.403 3.658 0.474 9 0 "[ . 1]" 1
31 1 26 MET HA 1 26 MET HG2 2.883 . 3.922 3.327 2.496 3.801 . 0 0 "[ . 1]" 1
32 1 28 GLY H 1 28 GLY HA2 2.927 . 3.998 2.824 2.817 2.832 . 0 0 "[ . 1]" 1
33 1 28 GLY H 1 29 MET HA 3.529 . 5.086 5.193 5.149 5.239 0.153 1 0 "[ . 1]" 1
34 1 28 GLY H 1 29 MET QB 3.479 . 4.992 4.518 4.317 4.711 . 0 0 "[ . 1]" 1
35 1 28 GLY HA2 1 29 MET H 2.743 . 3.684 3.508 3.483 3.532 . 0 0 "[ . 1]" 1
36 1 28 GLY HA2 1 30 LEU H 3.452 . 4.941 3.958 3.688 4.511 . 0 0 "[ . 1]" 1
37 1 29 MET H 1 29 MET QB 3.183 . 3.573 2.329 2.225 2.471 . 0 0 "[ . 1]" 1
38 1 30 LEU H 1 30 LEU HA 2.522 . 3.317 2.875 2.842 2.907 . 0 0 "[ . 1]" 1
39 1 30 LEU H 1 30 LEU HB2 2.734 . 3.669 2.743 2.489 3.646 . 0 0 "[ . 1]" 1
40 1 30 LEU H 1 30 LEU HG 1.930 . 2.396 2.261 1.902 2.421 0.025 4 0 "[ . 1]" 1
41 1 30 LEU HA 1 30 LEU HB3 1.882 . 2.325 2.419 2.362 2.447 0.122 8 0 "[ . 1]" 1
42 1 31 ALA H 1 31 ALA MB 2.652 . 3.531 2.383 2.238 2.897 . 0 0 "[ . 1]" 1
43 1 32 SER H 1 32 SER HB3 3.351 . 4.755 3.217 2.620 3.919 . 0 0 "[ . 1]" 1
44 1 32 SER HB3 1 33 ARG H 3.377 . 4.803 3.997 3.007 4.445 . 0 0 "[ . 1]" 1
45 1 33 ARG H 1 33 ARG HB2 3.930 . 5.861 2.524 2.270 2.696 . 0 0 "[ . 1]" 1
46 1 33 ARG HA 1 33 ARG HG3 2.424 . 3.158 2.876 2.418 3.624 0.466 1 0 "[ . 1]" 1
47 1 34 GLN H 1 34 GLN HA 2.425 . 3.160 2.929 2.907 2.949 . 0 0 "[ . 1]" 1
48 1 35 ASN H 1 35 ASN HA 2.178 . 2.771 2.894 2.856 2.925 0.154 5 0 "[ . 1]" 1
49 1 40 SER H 1 40 SER HB3 3.088 . 4.280 3.110 2.454 3.597 . 0 0 "[ . 1]" 1
50 1 45 ASN H 1 45 ASN HB2 3.164 . 4.416 2.707 2.365 3.714 . 0 0 "[ . 1]" 1
51 1 45 ASN H 1 45 ASN HB3 3.397 . 4.839 2.865 2.353 3.656 . 0 0 "[ . 1]" 1
stop_
save_
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