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 |
|
|
602178 |
2n4g   |
25667 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n4g
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 54
_Distance_constraint_stats_list.Viol_count 50
_Distance_constraint_stats_list.Viol_total 83.412
_Distance_constraint_stats_list.Viol_max 0.754
_Distance_constraint_stats_list.Viol_rms 0.0779
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0154
_Distance_constraint_stats_list.Viol_average_violations_only 0.1668
_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 11 ALA 0.000 0.000 . 0 "[ . 1]"
1 12 MET 0.683 0.541 7 1 "[ . + 1]"
1 13 MET 0.000 0.000 . 0 "[ . 1]"
1 14 ALA 0.000 0.000 . 0 "[ . 1]"
1 16 ALA 0.842 0.541 7 1 "[ . + 1]"
1 17 GLN 0.834 0.169 2 0 "[ . 1]"
1 18 ALA 0.159 0.066 3 0 "[ . 1]"
1 19 ALA 0.834 0.169 2 0 "[ . 1]"
1 20 LEU 0.000 0.000 . 0 "[ . 1]"
1 21 GLN 0.000 0.000 . 0 "[ . 1]"
1 24 TRP 0.000 0.000 . 0 "[ . 1]"
1 25 ASP 0.386 0.169 10 0 "[ . 1]"
1 26 MET 4.277 0.754 10 4 "[ * - * +]"
1 27 MET 1.204 0.560 5 1 "[ + 1]"
1 28 GLY 0.940 0.163 3 0 "[ . 1]"
1 29 MET 1.948 0.560 5 1 "[ + 1]"
1 30 LEU 0.417 0.111 2 0 "[ . 1]"
1 31 ALA 0.000 0.000 . 0 "[ . 1]"
1 32 SER 0.000 0.000 . 0 "[ . 1]"
1 33 GLN 0.297 0.111 2 0 "[ . 1]"
1 34 GLN 0.000 0.000 . 0 "[ . 1]"
1 48 ASN 0.000 0.000 . 0 "[ . 1]"
1 49 MET 0.000 0.000 . 0 "[ . 1]"
1 50 GLN 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 11 ALA H 1 11 ALA MB 4.195 . 6.395 2.242 2.227 2.256 . 0 0 "[ . 1]" 1
2 1 11 ALA MB 1 12 MET H 4.646 . 7.344 2.865 2.703 2.998 . 0 0 "[ . 1]" 1
3 1 12 MET H 1 12 MET HG3 4.519 . 7.072 3.668 2.111 4.480 . 0 0 "[ . 1]" 1
4 1 12 MET H 1 13 MET H 2.845 . 3.857 2.656 2.550 2.727 . 0 0 "[ . 1]" 1
5 1 12 MET HB3 1 16 ALA H 4.994 . 8.112 5.658 4.505 6.128 . 0 0 "[ . 1]" 1
6 1 12 MET HG3 1 13 MET H 4.417 . 6.856 4.092 2.450 4.975 . 0 0 "[ . 1]" 1
7 1 12 MET HG3 1 16 ALA H 4.244 . 6.495 5.590 4.774 7.036 0.541 7 1 "[ . + 1]" 1
8 1 13 MET HB3 1 17 GLN H 4.256 . 6.520 5.827 5.295 6.329 . 0 0 "[ . 1]" 1
9 1 14 ALA MB 1 17 GLN H 6.063 . 10.657 4.461 4.362 4.644 . 0 0 "[ . 1]" 1
10 1 16 ALA H 1 19 ALA HA 6.194 . 10.990 6.874 6.732 7.150 . 0 0 "[ . 1]" 1
11 1 16 ALA H 1 19 ALA MB 9.906 . 22.172 4.437 4.214 4.751 . 0 0 "[ . 1]" 1
12 1 16 ALA HA 1 18 ALA H 3.109 . 4.317 4.302 4.145 4.383 0.066 3 0 "[ . 1]" 1
13 1 17 GLN H 1 17 GLN HG3 4.835 . 7.757 3.890 2.348 4.520 . 0 0 "[ . 1]" 1
14 1 17 GLN H 1 18 ALA H 2.298 . 2.958 2.342 2.165 2.424 . 0 0 "[ . 1]" 1
15 1 17 GLN H 1 19 ALA HA 4.121 . 6.243 6.326 6.260 6.412 0.169 2 0 "[ . 1]" 1
16 1 17 GLN H 1 19 ALA MB 4.672 . 7.400 4.354 4.241 4.550 . 0 0 "[ . 1]" 1
17 1 17 GLN HA 1 18 ALA H 5.497 . 9.274 3.499 3.455 3.518 . 0 0 "[ . 1]" 1
18 1 17 GLN HB3 1 18 ALA H 3.745 . 5.498 3.141 2.638 4.000 . 0 0 "[ . 1]" 1
19 1 18 ALA H 1 19 ALA MB 3.386 . 4.819 4.073 3.957 4.157 . 0 0 "[ . 1]" 1
20 1 19 ALA H 1 19 ALA MB 4.001 . 6.002 2.240 2.224 2.255 . 0 0 "[ . 1]" 1
21 1 19 ALA HA 1 20 LEU H 4.039 . 6.078 3.483 3.435 3.525 . 0 0 "[ . 1]" 1
22 1 20 LEU H 1 20 LEU HB3 3.693 . 5.397 3.264 2.432 3.602 . 0 0 "[ . 1]" 1
23 1 20 LEU H 1 20 LEU MD1 5.298 . 8.807 3.748 3.371 4.163 . 0 0 "[ . 1]" 1
24 1 21 GLN H 1 21 GLN HG3 4.118 . 6.238 3.588 2.180 4.876 . 0 0 "[ . 1]" 1
25 1 24 TRP HB3 1 25 ASP HA 4.931 . 7.970 5.180 4.081 5.857 . 0 0 "[ . 1]" 1
26 1 25 ASP H 1 25 ASP HB2 4.008 . 6.016 3.223 2.449 3.941 . 0 0 "[ . 1]" 1
27 1 25 ASP H 1 26 MET H 1.642 . 1.979 1.893 1.572 2.148 0.169 10 0 "[ . 1]" 1
28 1 25 ASP HB3 1 26 MET H 5.311 . 8.836 3.569 2.558 4.330 . 0 0 "[ . 1]" 1
29 1 26 MET H 1 26 MET HA 2.423 . 3.157 2.917 2.812 2.953 . 0 0 "[ . 1]" 1
30 1 26 MET H 1 26 MET HB3 2.326 . 3.002 3.195 2.571 3.756 0.754 10 4 "[ * - * +]" 1
31 1 26 MET H 1 26 MET HG3 3.992 . 5.984 3.944 2.429 4.797 . 0 0 "[ . 1]" 1
32 1 26 MET H 1 28 GLY H 2.186 . 2.783 2.841 2.427 2.946 0.163 3 0 "[ . 1]" 1
33 1 26 MET H 1 30 LEU MD1 8.247 . 16.749 8.773 6.642 10.195 . 0 0 "[ . 1]" 1
34 1 27 MET H 1 27 MET HB3 3.678 . 5.369 3.408 2.579 3.628 . 0 0 "[ . 1]" 1
35 1 27 MET HB3 1 28 GLY H 4.869 . 7.832 4.038 3.404 4.270 . 0 0 "[ . 1]" 1
36 1 27 MET HB3 1 29 MET H 3.313 . 4.685 4.567 3.378 5.245 0.560 5 1 "[ + 1]" 1
37 1 29 MET H 1 32 SER HB3 5.849 . 10.125 7.028 5.443 8.073 . 0 0 "[ . 1]" 1
38 1 29 MET H 1 33 GLN QG 3.831 . 5.666 5.424 5.158 5.596 . 0 0 "[ . 1]" 1
39 1 29 MET HA 1 29 MET HG3 2.545 . 3.355 3.065 2.555 3.730 0.375 4 0 "[ . 1]" 1
40 1 30 LEU H 1 30 LEU HB3 4.050 . 6.100 3.280 2.531 3.616 . 0 0 "[ . 1]" 1
41 1 30 LEU HA 1 30 LEU MD1 3.547 . 5.119 2.620 1.876 3.882 0.099 8 0 "[ . 1]" 1
42 1 30 LEU HA 1 33 GLN H 2.506 . 3.291 3.236 3.027 3.402 0.111 2 0 "[ . 1]" 1
43 1 30 LEU MD1 1 31 ALA H 4.286 . 6.582 4.605 4.053 4.839 . 0 0 "[ . 1]" 1
44 1 31 ALA H 1 31 ALA MB 3.408 . 4.860 2.256 2.245 2.294 . 0 0 "[ . 1]" 1
45 1 31 ALA HA 1 32 SER H 2.952 . 4.041 3.443 3.354 3.476 . 0 0 "[ . 1]" 1
46 1 32 SER HB3 1 33 GLN H 4.816 . 7.715 3.683 2.828 4.269 . 0 0 "[ . 1]" 1
47 1 33 GLN H 1 33 GLN HB3 3.917 . 5.835 3.261 2.689 3.663 . 0 0 "[ . 1]" 1
48 1 33 GLN H 1 33 GLN HE21 4.897 . 7.895 4.642 2.976 5.581 . 0 0 "[ . 1]" 1
49 1 33 GLN H 1 33 GLN QG 4.344 . 6.703 2.250 1.962 2.570 0.023 7 0 "[ . 1]" 1
50 1 33 GLN H 1 34 GLN HA 4.275 . 6.559 5.013 4.823 5.134 . 0 0 "[ . 1]" 1
51 1 33 GLN HA 1 33 GLN HB2 2.808 . 3.794 2.790 2.418 3.025 . 0 0 "[ . 1]" 1
52 1 48 ASN H 1 50 GLN H 4.107 . 6.215 5.030 2.902 6.112 . 0 0 "[ . 1]" 1
53 1 48 ASN HA 1 49 MET H 2.480 . 3.249 2.538 2.227 3.161 . 0 0 "[ . 1]" 1
54 1 49 MET H 1 49 MET HA 2.948 . 4.034 2.792 2.264 2.952 . 0 0 "[ . 1]" 1
stop_
save_
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