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 |
|
|
425539 |
2gmd   |
6437 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2gmd
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 90
_Distance_constraint_stats_list.Viol_count 256
_Distance_constraint_stats_list.Viol_total 684.825
_Distance_constraint_stats_list.Viol_max 0.760
_Distance_constraint_stats_list.Viol_rms 0.0661
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0190
_Distance_constraint_stats_list.Viol_average_violations_only 0.1338
_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 PHE 0.722 0.193 14 0 "[ . 1 . 2]"
1 2 GLN 1.278 0.081 12 0 "[ . 1 . 2]"
1 3 TRP 15.601 0.419 9 0 "[ . 1 . 2]"
1 4 GLN 11.978 0.419 9 0 "[ . 1 . 2]"
1 5 ARG 4.040 0.309 14 0 "[ . 1 . 2]"
1 6 ASN 1.633 0.357 11 0 "[ . 1 . 2]"
1 7 ILE 8.405 0.760 7 3 "[ .*+ 1 . -2]"
1 8 ARG 2.853 0.605 6 2 "[ .+ 1 . -]"
1 9 LYS 0.114 0.041 16 0 "[ . 1 . 2]"
1 10 VAL 1.764 0.189 20 0 "[ . 1 . 2]"
1 11 ARG 1.650 0.189 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 PHE HA 1 1 PHE QE 6.000 . 6.000 4.783 4.677 4.878 . 0 0 "[ . 1 . 2]" 1
2 1 1 PHE HA 1 3 TRP H 5.000 . 5.000 4.706 4.062 5.193 0.193 14 0 "[ . 1 . 2]" 1
3 1 1 PHE QB 1 3 TRP H 5.870 . 5.870 4.441 3.995 4.627 . 0 0 "[ . 1 . 2]" 1
4 1 1 PHE HB2 1 2 GLN H 3.500 . 3.500 2.234 2.093 2.312 . 0 0 "[ . 1 . 2]" 1
5 1 1 PHE HB3 1 2 GLN H 3.500 . 3.500 3.514 3.397 3.561 0.061 14 0 "[ . 1 . 2]" 1
6 1 1 PHE QE 1 2 GLN H 6.000 . 6.000 5.661 5.562 5.742 . 0 0 "[ . 1 . 2]" 1
7 1 2 GLN H 1 2 GLN QB 3.770 . 3.770 2.552 2.243 3.078 . 0 0 "[ . 1 . 2]" 1
8 1 2 GLN H 1 2 GLN QG 4.500 . 4.500 3.275 2.171 4.152 . 0 0 "[ . 1 . 2]" 1
9 1 2 GLN H 1 3 TRP H 3.500 . 3.500 2.559 2.035 2.830 . 0 0 "[ . 1 . 2]" 1
10 1 2 GLN HA 1 3 TRP H 3.500 . 3.500 3.412 2.707 3.566 0.066 9 0 "[ . 1 . 2]" 1
11 1 2 GLN QB 1 3 TRP HE3 4.380 . 4.380 3.524 2.527 4.461 0.081 12 0 "[ . 1 . 2]" 1
12 1 2 GLN QG 1 3 TRP H 4.500 . 4.500 4.036 3.168 4.463 . 0 0 "[ . 1 . 2]" 1
13 1 3 TRP H 1 3 TRP HB3 3.500 . 3.500 2.839 2.378 3.252 . 0 0 "[ . 1 . 2]" 1
14 1 3 TRP H 1 3 TRP HD1 5.000 . 5.000 5.108 5.036 5.241 0.241 14 0 "[ . 1 . 2]" 1
15 1 3 TRP HA 1 3 TRP HB2 2.500 . 2.500 2.313 2.255 2.343 . 0 0 "[ . 1 . 2]" 1
16 1 3 TRP HA 1 3 TRP HB3 2.500 . 2.500 2.548 2.508 2.605 0.105 9 0 "[ . 1 . 2]" 1
17 1 3 TRP QB 1 5 ARG H 5.880 . 5.880 4.573 3.006 5.079 . 0 0 "[ . 1 . 2]" 1
18 1 3 TRP HB2 1 4 GLN H 3.500 . 3.500 2.433 2.332 2.610 . 0 0 "[ . 1 . 2]" 1
19 1 3 TRP HB3 1 4 GLN H 3.500 . 3.500 3.810 3.763 3.919 0.419 9 0 "[ . 1 . 2]" 1
20 1 3 TRP HD1 1 7 ILE HA 3.500 . 3.500 3.664 3.454 3.782 0.282 12 0 "[ . 1 . 2]" 1
21 1 3 TRP HE1 1 5 ARG HA 5.000 . 5.000 3.598 2.655 5.309 0.309 14 0 "[ . 1 . 2]" 1
22 1 3 TRP HZ2 1 7 ILE HA 5.000 . 5.000 4.940 3.723 5.253 0.253 12 0 "[ . 1 . 2]" 1
23 1 3 TRP HZ2 1 7 ILE MD 6.000 . 6.000 2.579 2.134 3.334 . 0 0 "[ . 1 . 2]" 1
24 1 3 TRP HZ3 1 7 ILE MD 6.000 . 6.000 4.832 4.318 5.013 . 0 0 "[ . 1 . 2]" 1
25 1 4 GLN H 1 4 GLN QB 3.770 . 3.770 2.724 2.136 3.366 . 0 0 "[ . 1 . 2]" 1
26 1 4 GLN H 1 4 GLN QE 5.870 . 5.870 4.175 1.941 5.160 . 0 0 "[ . 1 . 2]" 1
27 1 4 GLN H 1 4 GLN HG2 3.500 . 3.500 3.499 2.991 3.866 0.366 1 0 "[ . 1 . 2]" 1
28 1 4 GLN H 1 4 GLN HG3 3.500 . 3.500 3.114 2.230 3.828 0.328 11 0 "[ . 1 . 2]" 1
29 1 4 GLN HA 1 4 GLN QE 4.370 . 4.370 3.339 2.008 4.270 . 0 0 "[ . 1 . 2]" 1
30 1 4 GLN HA 1 5 ARG H 3.500 . 3.500 3.462 3.308 3.587 0.087 6 0 "[ . 1 . 2]" 1
31 1 4 GLN QB 1 5 ARG H 4.380 . 4.380 2.599 1.790 3.997 0.110 11 0 "[ . 1 . 2]" 1
32 1 4 GLN HB2 1 4 GLN HE21 6.730 . 6.730 3.376 1.935 4.283 . 0 0 "[ . 1 . 2]" 1
33 1 4 GLN HB3 1 4 GLN HE21 6.730 . 6.730 3.312 2.111 4.145 . 0 0 "[ . 1 . 2]" 1
34 1 4 GLN QE 1 5 ARG QB 5.800 . 5.800 3.676 2.107 4.664 . 0 0 "[ . 1 . 2]" 1
35 1 4 GLN QE 1 5 ARG QG 6.740 . 6.740 4.678 3.261 5.500 . 0 0 "[ . 1 . 2]" 1
36 1 4 GLN HE21 1 5 ARG HB2 6.730 . 6.730 4.747 2.261 6.738 0.008 4 0 "[ . 1 . 2]" 1
37 1 4 GLN HE21 1 5 ARG HB3 6.730 . 6.730 4.665 2.698 6.170 . 0 0 "[ . 1 . 2]" 1
38 1 4 GLN HE22 1 5 ARG HB2 6.730 . 6.730 5.183 3.266 6.832 0.102 20 0 "[ . 1 . 2]" 1
39 1 4 GLN HE22 1 5 ARG HB3 6.730 . 6.730 4.910 2.744 6.507 . 0 0 "[ . 1 . 2]" 1
40 1 4 GLN QG 1 5 ARG H 4.230 . 4.230 3.275 1.927 4.044 . 0 0 "[ . 1 . 2]" 1
41 1 4 GLN HG2 1 5 ARG H 5.000 . 5.000 4.177 3.515 4.750 . 0 0 "[ . 1 . 2]" 1
42 1 4 GLN HG3 1 5 ARG H 5.000 . 5.000 3.547 1.935 4.453 . 0 0 "[ . 1 . 2]" 1
43 1 5 ARG H 1 5 ARG QB 3.770 . 3.770 2.749 2.390 3.199 . 0 0 "[ . 1 . 2]" 1
44 1 5 ARG H 1 6 ASN H 3.500 . 3.500 3.003 2.246 3.427 . 0 0 "[ . 1 . 2]" 1
45 1 5 ARG HA 1 5 ARG HE 3.500 . 3.500 3.567 2.483 3.782 0.282 13 0 "[ . 1 . 2]" 1
46 1 5 ARG HA 1 5 ARG QG 3.820 . 3.820 2.649 2.167 3.499 . 0 0 "[ . 1 . 2]" 1
47 1 5 ARG HA 1 6 ASN H 3.500 . 3.500 2.607 2.319 3.530 0.030 13 0 "[ . 1 . 2]" 1
48 1 5 ARG QB 1 5 ARG HE 4.380 . 4.380 2.721 2.137 4.074 . 0 0 "[ . 1 . 2]" 1
49 1 5 ARG QB 1 6 ASN H 4.380 . 4.380 3.826 2.024 4.080 . 0 0 "[ . 1 . 2]" 1
50 1 5 ARG QG 1 6 ASN H 4.380 . 4.380 4.010 3.665 4.196 . 0 0 "[ . 1 . 2]" 1
51 1 6 ASN H 1 6 ASN HB2 3.500 . 3.500 3.482 3.156 3.857 0.357 11 0 "[ . 1 . 2]" 1
52 1 6 ASN H 1 6 ASN HB3 3.500 . 3.500 3.336 2.873 3.709 0.209 9 0 "[ . 1 . 2]" 1
53 1 6 ASN HA 1 7 ILE H 2.500 . 2.500 2.314 2.184 2.524 0.024 14 0 "[ . 1 . 2]" 1
54 1 6 ASN HB2 1 7 ILE H 5.000 . 5.000 4.655 3.958 4.924 . 0 0 "[ . 1 . 2]" 1
55 1 6 ASN HB3 1 7 ILE H 5.000 . 5.000 4.508 4.097 4.642 . 0 0 "[ . 1 . 2]" 1
56 1 7 ILE H 1 7 ILE HB 3.500 . 3.500 3.261 1.918 3.667 0.167 12 0 "[ . 1 . 2]" 1
57 1 7 ILE H 1 7 ILE MD 6.000 . 6.000 3.867 2.645 4.686 . 0 0 "[ . 1 . 2]" 1
58 1 7 ILE H 1 7 ILE HG12 3.500 . 3.500 2.755 2.011 4.260 0.760 7 1 "[ . + 1 . 2]" 1
59 1 7 ILE H 1 7 ILE HG13 3.500 . 3.500 2.664 2.103 4.206 0.706 6 2 "[ .+ 1 . -2]" 1
60 1 7 ILE H 1 7 ILE MG 4.500 . 4.500 3.562 1.897 3.977 0.003 7 0 "[ . 1 . 2]" 1
61 1 7 ILE H 1 8 ARG QG 4.380 . 4.380 3.657 2.994 4.106 . 0 0 "[ . 1 . 2]" 1
62 1 7 ILE HA 1 7 ILE QG 3.380 . 3.380 3.042 2.324 3.397 0.017 10 0 "[ . 1 . 2]" 1
63 1 7 ILE HB 1 7 ILE QG 2.640 . 2.640 2.305 1.987 2.465 . 0 0 "[ . 1 . 2]" 1
64 1 7 ILE HB 1 8 ARG H 5.000 . 5.000 2.582 1.869 4.294 0.031 16 0 "[ . 1 . 2]" 1
65 1 7 ILE QG 1 8 ARG H 4.380 . 4.380 2.990 1.996 3.780 . 0 0 "[ . 1 . 2]" 1
66 1 7 ILE MG 1 8 ARG H 4.500 . 4.500 3.549 2.427 4.044 . 0 0 "[ . 1 . 2]" 1
67 1 7 ILE MG 1 8 ARG QD 7.000 . 7.000 5.044 3.360 5.336 . 0 0 "[ . 1 . 2]" 1
68 1 8 ARG H 1 8 ARG QD 6.000 . 6.000 3.215 1.818 4.939 0.082 11 0 "[ . 1 . 2]" 1
69 1 8 ARG H 1 8 ARG HG2 5.000 . 5.000 2.680 1.890 4.177 0.010 5 0 "[ . 1 . 2]" 1
70 1 8 ARG H 1 8 ARG HG3 5.000 . 5.000 3.576 2.161 4.502 . 0 0 "[ . 1 . 2]" 1
71 1 8 ARG HA 1 8 ARG HE 3.500 . 3.500 3.533 2.881 4.105 0.605 6 2 "[ .+ 1 . -]" 1
72 1 8 ARG HA 1 8 ARG QG 3.820 . 3.820 3.340 2.639 3.583 . 0 0 "[ . 1 . 2]" 1
73 1 8 ARG HA 1 9 LYS H 3.500 . 3.500 2.523 2.087 3.442 . 0 0 "[ . 1 . 2]" 1
74 1 8 ARG QB 1 8 ARG HE 4.230 . 4.230 2.639 2.028 3.800 . 0 0 "[ . 1 . 2]" 1
75 1 8 ARG HB2 1 8 ARG HE 5.000 . 5.000 3.788 2.378 4.638 . 0 0 "[ . 1 . 2]" 1
76 1 8 ARG HB3 1 8 ARG HE 5.000 . 5.000 2.917 2.039 4.417 . 0 0 "[ . 1 . 2]" 1
77 1 8 ARG QD 1 11 ARG QD 5.380 . 5.380 4.189 3.393 4.541 . 0 0 "[ . 1 . 2]" 1
78 1 8 ARG HE 1 8 ARG QG 3.790 . 3.790 2.884 2.202 3.351 . 0 0 "[ . 1 . 2]" 1
79 1 9 LYS H 1 9 LYS QD 6.000 . 6.000 4.371 2.276 5.156 . 0 0 "[ . 1 . 2]" 1
80 1 9 LYS H 1 9 LYS QG 4.500 . 4.500 3.384 2.211 4.126 . 0 0 "[ . 1 . 2]" 1
81 1 9 LYS HA 1 9 LYS QB 2.640 . 2.640 2.365 2.112 2.465 . 0 0 "[ . 1 . 2]" 1
82 1 9 LYS HA 1 10 VAL H 2.500 . 2.500 2.327 2.060 2.541 0.041 16 0 "[ . 1 . 2]" 1
83 1 9 LYS HA 1 10 VAL MG1 6.000 . 6.000 4.451 3.701 5.300 . 0 0 "[ . 1 . 2]" 1
84 1 9 LYS HA 1 10 VAL MG2 6.000 . 6.000 4.627 4.125 5.360 . 0 0 "[ . 1 . 2]" 1
85 1 9 LYS QB 1 9 LYS QE 6.880 . 6.880 3.182 2.267 3.904 . 0 0 "[ . 1 . 2]" 1
86 1 10 VAL H 1 10 VAL MG1 4.500 . 4.500 3.135 2.222 3.811 . 0 0 "[ . 1 . 2]" 1
87 1 10 VAL H 1 10 VAL MG2 4.500 . 4.500 3.021 2.276 3.954 . 0 0 "[ . 1 . 2]" 1
88 1 10 VAL HB 1 11 ARG H 3.500 . 3.500 3.305 1.969 3.660 0.160 20 0 "[ . 1 . 2]" 1
89 1 10 VAL QG 1 11 ARG H 6.060 . 6.060 2.551 1.711 3.644 0.189 20 0 "[ . 1 . 2]" 1
90 1 11 ARG HA 1 11 ARG QD 4.380 . 4.380 3.331 2.260 4.192 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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