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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406887 |
1xy6   |
6424 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1xy6
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 74
_Distance_constraint_stats_list.Viol_count 87
_Distance_constraint_stats_list.Viol_total 14.249
_Distance_constraint_stats_list.Viol_max 0.125
_Distance_constraint_stats_list.Viol_rms 0.0086
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0019
_Distance_constraint_stats_list.Viol_average_violations_only 0.0164
_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 0.103 0.023 6 0 "[ . 1]"
1 2 CYS 0.049 0.023 7 0 "[ . 1]"
1 3 LYS 0.212 0.103 9 0 "[ . 1]"
1 4 PHE 0.156 0.048 6 0 "[ . 1]"
1 5 GLU 0.617 0.049 6 0 "[ . 1]"
1 6 DTR 0.395 0.049 6 0 "[ . 1]"
1 7 IAM 0.061 0.032 3 0 "[ . 1]"
1 8 THR 0.378 0.050 2 0 "[ . 1]"
1 9 PHE 0.000 0.000 . 0 "[ . 1]"
1 10 LYS 0.252 0.125 10 0 "[ . 1]"
1 11 SER 0.166 0.125 10 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 1 TYR HA 1 1 TYR HB3 . . 2.900 2.741 2.402 2.923 0.023 6 0 "[ . 1]" 1
2 1 2 CYS HB3 1 3 LYS H . . 3.890 3.075 2.017 3.913 0.023 7 0 "[ . 1]" 1
3 1 3 LYS H 1 3 LYS HA . . 2.830 2.518 2.207 2.933 0.103 9 0 "[ . 1]" 1
4 1 3 LYS HA 1 4 PHE H . . 2.990 2.455 2.177 2.771 . 0 0 "[ . 1]" 1
5 1 3 LYS HA 1 4 PHE HA . . 5.340 4.412 4.295 4.680 . 0 0 "[ . 1]" 1
6 1 3 LYS HA 1 4 PHE QD . . 6.780 5.128 3.982 5.992 . 0 0 "[ . 1]" 1
7 1 4 PHE H 1 5 GLU H . . 3.300 3.307 3.295 3.339 0.039 6 0 "[ . 1]" 1
8 1 4 PHE H 1 10 LYS H . . 3.170 2.936 1.896 3.182 0.012 2 0 "[ . 1]" 1
9 1 4 PHE HA 1 5 GLU H . . 2.400 2.328 2.244 2.448 0.048 6 0 "[ . 1]" 1
10 1 4 PHE HA 1 5 GLU HA . . 4.910 4.386 4.359 4.432 . 0 0 "[ . 1]" 1
11 1 4 PHE HA 1 5 GLU QG . . 6.380 4.263 3.795 4.498 . 0 0 "[ . 1]" 1
12 1 4 PHE HA 1 9 PHE HA . . 4.290 3.451 3.012 4.018 . 0 0 "[ . 1]" 1
13 1 4 PHE HB3 1 5 GLU H . . 4.850 4.308 4.073 4.670 . 0 0 "[ . 1]" 1
14 1 4 PHE QD 1 5 GLU H . . 6.230 4.203 3.398 4.818 . 0 0 "[ . 1]" 1
15 1 5 GLU H 1 5 GLU QB . . 3.740 2.649 2.480 2.727 . 0 0 "[ . 1]" 1
16 1 5 GLU H 1 5 GLU QG . . 3.870 2.325 2.186 2.439 . 0 0 "[ . 1]" 1
17 1 5 GLU H 1 6 DTR H . . 2.400 2.122 1.921 2.404 0.004 1 0 "[ . 1]" 1
18 1 5 GLU H 1 6 DTR HD1 . . 5.500 5.262 4.711 5.514 0.014 2 0 "[ . 1]" 1
19 1 5 GLU H 1 8 THR H . . 3.330 3.302 3.166 3.361 0.031 2 0 "[ . 1]" 1
20 1 5 GLU H 1 8 THR MG . . 6.530 5.214 4.934 5.383 . 0 0 "[ . 1]" 1
21 1 5 GLU H 1 10 LYS QD . . 6.380 4.819 3.904 6.303 . 0 0 "[ . 1]" 1
22 1 5 GLU H 1 10 LYS QE . . 6.380 5.362 4.597 6.137 . 0 0 "[ . 1]" 1
23 1 5 GLU H 1 10 LYS QG . . 5.690 3.957 2.926 5.594 . 0 0 "[ . 1]" 1
24 1 5 GLU HA 1 6 DTR H . . 3.390 3.338 3.164 3.439 0.049 6 0 "[ . 1]" 1
25 1 5 GLU QB 1 6 DTR H . . 4.270 3.726 3.272 4.027 . 0 0 "[ . 1]" 1
26 1 5 GLU QB 1 6 DTR HD1 . . 6.380 6.224 5.963 6.403 0.023 6 0 "[ . 1]" 1
27 1 5 GLU QG 1 6 DTR HD1 . . 6.380 6.211 5.985 6.389 0.009 5 0 "[ . 1]" 1
28 1 5 GLU QG 1 6 DTR HH2 . . 6.380 6.393 6.383 6.403 0.023 4 0 "[ . 1]" 1
29 1 5 GLU QG 1 8 THR HB . . 6.380 6.130 5.553 6.388 0.008 8 0 "[ . 1]" 1
30 1 5 GLU QG 1 8 THR MG . . 6.350 5.051 4.605 5.562 . 0 0 "[ . 1]" 1
31 1 5 GLU QG 1 10 LYS HA . . 6.100 5.372 4.724 6.104 0.004 4 0 "[ . 1]" 1
32 1 5 GLU QG 1 10 LYS QD . . 6.230 3.404 2.635 4.628 . 0 0 "[ . 1]" 1
33 1 5 GLU QG 1 10 LYS QE . . 7.250 3.440 2.436 3.907 . 0 0 "[ . 1]" 1
34 1 6 DTR H 1 6 DTR HD1 . . 5.500 3.835 3.560 4.225 . 0 0 "[ . 1]" 1
35 1 6 DTR HA 1 6 DTR HD1 . . 5.500 4.784 4.672 4.884 . 0 0 "[ . 1]" 1
36 1 6 DTR HA 1 6 DTR HE3 . . 3.050 2.200 1.985 2.393 . 0 0 "[ . 1]" 1
37 1 7 IAM HA 1 8 THR HB . . 4.320 4.270 4.200 4.352 0.032 3 0 "[ . 1]" 1
38 1 7 IAM HA 1 8 THR MG . . 6.530 5.389 5.328 5.469 . 0 0 "[ . 1]" 1
39 1 7 IAM HI 1 10 LYS QB . . 5.230 4.480 3.943 5.184 . 0 0 "[ . 1]" 1
40 1 7 IAM HI 1 10 LYS QD . . 5.510 4.321 3.541 5.495 . 0 0 "[ . 1]" 1
41 1 7 IAM HI 1 10 LYS QG . . 5.820 5.674 5.218 5.825 0.005 9 0 "[ . 1]" 1
42 1 8 THR H 1 8 THR HB . . 3.140 3.159 3.138 3.190 0.050 2 0 "[ . 1]" 1
43 1 8 THR H 1 8 THR MG . . 4.020 3.201 3.069 3.270 . 0 0 "[ . 1]" 1
44 1 8 THR HA 1 8 THR HB . . 2.960 2.790 2.749 2.819 . 0 0 "[ . 1]" 1
45 1 8 THR HA 1 9 PHE H . . 2.930 2.561 2.467 2.663 . 0 0 "[ . 1]" 1
46 1 8 THR HA 1 9 PHE HA . . 4.850 4.246 4.236 4.255 . 0 0 "[ . 1]" 1
47 1 8 THR HA 1 10 LYS QG . . 6.040 5.188 4.167 6.036 . 0 0 "[ . 1]" 1
48 1 8 THR HB 1 9 PHE H . . 4.350 3.988 3.869 4.091 . 0 0 "[ . 1]" 1
49 1 8 THR HB 1 9 PHE QD . . 7.620 5.868 4.894 6.987 . 0 0 "[ . 1]" 1
50 1 8 THR HB 1 10 LYS QB . . 6.380 5.320 4.638 5.962 . 0 0 "[ . 1]" 1
51 1 8 THR HB 1 10 LYS QD . . 6.380 4.590 3.895 5.335 . 0 0 "[ . 1]" 1
52 1 8 THR HB 1 10 LYS QG . . 6.190 5.236 3.922 5.847 . 0 0 "[ . 1]" 1
53 1 8 THR HG1 1 9 PHE HA . . 5.500 4.597 4.531 4.717 . 0 0 "[ . 1]" 1
54 1 8 THR HG1 1 10 LYS QB . . 6.380 5.913 4.976 6.394 0.014 2 0 "[ . 1]" 1
55 1 8 THR HG1 1 10 LYS QD . . 6.380 6.057 5.024 6.391 0.011 7 0 "[ . 1]" 1
56 1 8 THR HG1 1 10 LYS QG . . 6.380 5.916 4.842 6.385 0.005 4 0 "[ . 1]" 1
57 1 8 THR MG 1 9 PHE H . . 5.410 2.174 1.901 2.504 . 0 0 "[ . 1]" 1
58 1 8 THR MG 1 9 PHE HA . . 6.530 3.844 3.698 3.954 . 0 0 "[ . 1]" 1
59 1 8 THR MG 1 9 PHE QD . . 8.590 3.437 2.238 4.601 . 0 0 "[ . 1]" 1
60 1 8 THR MG 1 10 LYS QB . . 5.510 3.160 2.158 4.055 . 0 0 "[ . 1]" 1
61 1 8 THR MG 1 10 LYS QD . . 6.010 3.233 2.246 3.666 . 0 0 "[ . 1]" 1
62 1 8 THR MG 1 10 LYS QE . . 7.400 4.862 3.892 5.471 . 0 0 "[ . 1]" 1
63 1 9 PHE HA 1 10 LYS H . . 2.800 2.288 2.210 2.442 . 0 0 "[ . 1]" 1
64 1 9 PHE HA 1 10 LYS HA . . 4.820 4.357 4.310 4.424 . 0 0 "[ . 1]" 1
65 1 9 PHE HA 1 10 LYS QB . . 5.070 4.492 4.256 4.702 . 0 0 "[ . 1]" 1
66 1 9 PHE HA 1 10 LYS QD . . 6.380 5.669 4.765 6.273 . 0 0 "[ . 1]" 1
67 1 10 LYS H 1 10 LYS QE . . 6.380 5.204 4.425 5.788 . 0 0 "[ . 1]" 1
68 1 10 LYS HA 1 10 LYS QD . . 4.640 4.139 3.498 4.514 . 0 0 "[ . 1]" 1
69 1 10 LYS HA 1 10 LYS QG . . 3.960 2.954 2.041 3.325 . 0 0 "[ . 1]" 1
70 1 10 LYS HA 1 11 SER H . . 2.560 2.284 2.179 2.560 . 0 0 "[ . 1]" 1
71 1 10 LYS QB 1 11 SER H . . 3.900 3.508 2.754 4.025 0.125 10 0 "[ . 1]" 1
72 1 10 LYS QD 1 11 SER H . . 6.380 5.484 4.752 6.159 . 0 0 "[ . 1]" 1
73 1 10 LYS QG 1 11 SER H . . 5.630 4.061 3.496 4.427 . 0 0 "[ . 1]" 1
74 1 11 SER H 1 11 SER HA . . 2.830 2.653 2.170 2.834 0.004 6 0 "[ . 1]" 1
stop_
save_
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