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 |
|
|
566207 |
2m7j   |
19192 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m7j
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 79
_Distance_constraint_stats_list.Viol_count 256
_Distance_constraint_stats_list.Viol_total 1220.437
_Distance_constraint_stats_list.Viol_max 1.333
_Distance_constraint_stats_list.Viol_rms 0.1482
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0386
_Distance_constraint_stats_list.Viol_average_violations_only 0.2384
_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 THR 24.139 1.128 11 17 "[** *-*****+** **** *]"
1 2 TRP 19.566 1.128 11 14 "[* ***** *+ - **** *]"
1 3 LEU 11.201 1.333 12 8 "[-** .* 1 +* . * *2]"
1 4 LYS 1.240 0.281 20 0 "[ . 1 . 2]"
1 6 ARG 0.312 0.080 20 0 "[ . 1 . 2]"
1 7 ARG 4.808 0.312 20 0 "[ . 1 . 2]"
1 8 TRP 7.456 0.312 20 0 "[ . 1 . 2]"
1 9 LYS 1.029 0.242 16 0 "[ . 1 . 2]"
1 10 LYS 0.680 0.416 18 0 "[ . 1 . 2]"
1 11 ALA 1.401 0.329 14 0 "[ . 1 . 2]"
1 12 LYS 11.893 0.881 6 12 "[ ****+* 1* *.-***2]"
1 13 DPR 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 PRO 1.365 0.254 15 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 THR H1 1 1 THR HB . . 3.330 2.864 2.091 3.415 0.085 18 0 "[ . 1 . 2]" 1
2 1 1 THR H1 1 14 PRO HA . . 3.170 3.160 2.348 3.314 0.144 3 0 "[ . 1 . 2]" 1
3 1 1 THR H1 1 14 PRO HB2 . . 5.500 3.003 1.901 3.915 . 0 0 "[ . 1 . 2]" 1
4 1 1 THR H1 1 14 PRO QB . . 4.710 2.885 1.890 3.662 . 0 0 "[ . 1 . 2]" 1
5 1 1 THR H1 1 14 PRO HB3 . . 5.500 3.931 2.938 4.406 . 0 0 "[ . 1 . 2]" 1
6 1 1 THR H1 1 14 PRO HD2 . . 5.500 3.712 2.932 5.243 . 0 0 "[ . 1 . 2]" 1
7 1 1 THR H1 1 14 PRO QD . . 5.120 3.520 2.854 4.621 . 0 0 "[ . 1 . 2]" 1
8 1 1 THR H1 1 14 PRO HD3 . . 4.880 4.448 3.924 5.134 0.254 15 0 "[ . 1 . 2]" 1
9 1 1 THR H1 1 14 PRO HG2 . . 4.630 2.924 2.115 3.859 . 0 0 "[ . 1 . 2]" 1
10 1 1 THR H1 1 14 PRO QG . . 4.330 2.870 2.102 3.650 . 0 0 "[ . 1 . 2]" 1
11 1 1 THR H1 1 14 PRO HG3 . . 4.630 4.270 3.587 4.678 0.048 19 0 "[ . 1 . 2]" 1
12 1 1 THR HA 1 1 THR HB . . 2.400 2.816 2.443 3.065 0.665 2 11 "[*+ -* *** ** * *]" 1
13 1 1 THR HA 1 2 TRP H . . 3.200 2.380 2.150 3.145 . 0 0 "[ . 1 . 2]" 1
14 1 1 THR HB 1 2 TRP H . . 3.600 4.220 2.007 4.728 1.128 11 14 "[* ***** *+ - **** *]" 1
15 1 1 THR MG 1 2 TRP HD1 . . 6.030 4.350 2.320 4.987 . 0 0 "[ . 1 . 2]" 1
16 1 2 TRP H 1 2 TRP HB2 . . 3.240 2.988 2.034 3.537 0.297 4 0 "[ . 1 . 2]" 1
17 1 2 TRP H 1 2 TRP QB . . 3.050 2.617 1.990 2.987 . 0 0 "[ . 1 . 2]" 1
18 1 2 TRP H 1 2 TRP HB3 . . 3.240 3.188 2.009 3.548 0.308 12 0 "[ . 1 . 2]" 1
19 1 2 TRP H 1 2 TRP HD1 . . 5.040 2.965 1.936 4.718 . 0 0 "[ . 1 . 2]" 1
20 1 2 TRP HA 1 2 TRP HE3 . . 5.250 4.638 3.437 5.198 . 0 0 "[ . 1 . 2]" 1
21 1 2 TRP HA 1 11 ALA HA . . 3.890 3.555 1.980 4.219 0.329 14 0 "[ . 1 . 2]" 1
22 1 2 TRP QB 1 3 LEU H . . 3.600 2.636 1.886 3.290 . 0 0 "[ . 1 . 2]" 1
23 1 2 TRP HB2 1 3 LEU H . . 3.830 3.062 2.256 3.848 0.018 11 0 "[ . 1 . 2]" 1
24 1 2 TRP HB2 1 11 ALA MB . . 6.530 4.004 2.672 5.300 . 0 0 "[ . 1 . 2]" 1
25 1 2 TRP HB3 1 3 LEU H . . 3.830 3.263 1.941 4.058 0.228 19 0 "[ . 1 . 2]" 1
26 1 2 TRP HB3 1 11 ALA MB . . 6.530 3.697 3.041 4.789 . 0 0 "[ . 1 . 2]" 1
27 1 2 TRP HD1 1 11 ALA HA . . 5.000 4.128 2.121 5.189 0.189 11 0 "[ . 1 . 2]" 1
28 1 2 TRP HD1 1 11 ALA MB . . 6.530 4.677 2.486 5.375 . 0 0 "[ . 1 . 2]" 1
29 1 2 TRP HE3 1 9 LYS QB . . 6.130 5.035 3.293 5.520 . 0 0 "[ . 1 . 2]" 1
30 1 2 TRP HE3 1 9 LYS QG . . 6.380 4.168 2.781 5.528 . 0 0 "[ . 1 . 2]" 1
31 1 2 TRP HE3 1 11 ALA HA . . 5.280 4.234 1.995 5.283 0.003 3 0 "[ . 1 . 2]" 1
32 1 2 TRP HE3 1 11 ALA MB . . 6.500 4.671 2.334 5.443 . 0 0 "[ . 1 . 2]" 1
33 1 2 TRP HZ3 1 9 LYS QG . . 6.380 4.165 2.258 5.838 . 0 0 "[ . 1 . 2]" 1
34 1 3 LEU H 1 3 LEU HG . . 4.320 4.234 2.391 5.289 0.969 3 4 "[- + . 1 . * *2]" 1
35 1 3 LEU HA 1 3 LEU HG . . 2.900 2.899 2.169 4.233 1.333 12 7 "[ ** .* 1 +* . * -2]" 1
36 1 3 LEU QB 1 4 LYS H . . 4.700 3.197 1.924 4.052 . 0 0 "[ . 1 . 2]" 1
37 1 3 LEU MD1 1 4 LYS H . . 6.530 4.225 1.734 5.581 . 0 0 "[ . 1 . 2]" 1
38 1 3 LEU MD2 1 4 LYS H . . 6.530 3.930 1.912 5.605 . 0 0 "[ . 1 . 2]" 1
39 1 4 LYS HA 1 8 TRP HD1 . . 5.800 5.768 5.376 6.081 0.281 20 0 "[ . 1 . 2]" 1
40 1 4 LYS HA 1 8 TRP HE3 . . 5.800 4.454 3.119 5.649 . 0 0 "[ . 1 . 2]" 1
41 1 4 LYS HA 1 9 LYS HA . . 3.670 3.521 2.446 3.912 0.242 16 0 "[ . 1 . 2]" 1
42 1 6 ARG HA 1 7 ARG H . . 3.300 2.566 2.226 3.052 . 0 0 "[ . 1 . 2]" 1
43 1 6 ARG HA 1 8 TRP HE3 . . 5.070 5.023 4.660 5.150 0.080 20 0 "[ . 1 . 2]" 1
44 1 7 ARG H 1 8 TRP H . . 3.520 2.506 1.845 2.919 . 0 0 "[ . 1 . 2]" 1
45 1 7 ARG HA 1 7 ARG HG2 . . 4.200 2.556 2.003 3.599 . 0 0 "[ . 1 . 2]" 1
46 1 7 ARG HA 1 7 ARG HG3 . . 4.200 2.818 2.021 3.596 . 0 0 "[ . 1 . 2]" 1
47 1 7 ARG HA 1 8 TRP H . . 3.300 3.478 3.373 3.539 0.239 16 0 "[ . 1 . 2]" 1
48 1 7 ARG QB 1 8 TRP H . . 3.450 3.121 2.941 3.354 . 0 0 "[ . 1 . 2]" 1
49 1 7 ARG QB 1 8 TRP HD1 . . 5.350 5.156 4.629 5.318 . 0 0 "[ . 1 . 2]" 1
50 1 7 ARG QG 1 8 TRP H . . 5.120 4.630 4.479 4.855 . 0 0 "[ . 1 . 2]" 1
51 1 7 ARG HG2 1 8 TRP H . . 5.440 5.145 4.933 5.564 0.124 18 0 "[ . 1 . 2]" 1
52 1 7 ARG HG3 1 8 TRP H . . 5.440 5.310 4.891 5.752 0.312 20 0 "[ . 1 . 2]" 1
53 1 8 TRP H 1 8 TRP HB2 . . 3.480 2.255 2.106 2.365 . 0 0 "[ . 1 . 2]" 1
54 1 8 TRP H 1 8 TRP QB . . 3.250 2.229 2.087 2.333 . 0 0 "[ . 1 . 2]" 1
55 1 8 TRP H 1 8 TRP HB3 . . 3.480 3.508 3.409 3.580 0.100 15 0 "[ . 1 . 2]" 1
56 1 8 TRP HA 1 8 TRP HD1 . . 4.970 2.647 2.246 3.022 . 0 0 "[ . 1 . 2]" 1
57 1 8 TRP HA 1 8 TRP HE3 . . 5.100 4.728 4.506 4.925 . 0 0 "[ . 1 . 2]" 1
58 1 8 TRP QB 1 9 LYS H . . 4.270 2.883 1.887 4.003 . 0 0 "[ . 1 . 2]" 1
59 1 8 TRP QB 1 10 LYS H . . 6.040 4.203 2.753 6.027 . 0 0 "[ . 1 . 2]" 1
60 1 8 TRP HB2 1 8 TRP HE3 . . 3.890 2.366 2.331 2.441 . 0 0 "[ . 1 . 2]" 1
61 1 8 TRP HB2 1 9 LYS H . . 4.450 3.855 2.000 4.581 0.131 20 0 "[ . 1 . 2]" 1
62 1 8 TRP HB3 1 8 TRP HE3 . . 3.890 3.816 3.565 4.001 0.111 13 0 "[ . 1 . 2]" 1
63 1 8 TRP HB3 1 9 LYS H . . 4.450 3.076 1.943 4.510 0.060 8 0 "[ . 1 . 2]" 1
64 1 9 LYS H 1 9 LYS HB2 . . 3.390 3.080 2.108 3.532 0.142 11 0 "[ . 1 . 2]" 1
65 1 9 LYS H 1 9 LYS QB . . 3.210 2.729 2.083 3.001 . 0 0 "[ . 1 . 2]" 1
66 1 9 LYS H 1 9 LYS HB3 . . 3.390 3.145 2.290 3.403 0.013 15 0 "[ . 1 . 2]" 1
67 1 9 LYS HA 1 10 LYS H . . 3.080 2.734 2.250 3.092 0.012 14 0 "[ . 1 . 2]" 1
68 1 10 LYS H 1 10 LYS HB2 . . 3.080 2.525 2.029 3.496 0.416 18 0 "[ . 1 . 2]" 1
69 1 10 LYS H 1 10 LYS HB3 . . 3.080 2.846 2.453 3.233 0.153 12 0 "[ . 1 . 2]" 1
70 1 12 LYS H 1 12 LYS HB2 . . 3.210 3.217 2.037 4.091 0.881 6 3 "[ - .+ 1 . *2]" 1
71 1 12 LYS H 1 12 LYS HB3 . . 3.210 3.540 2.317 4.078 0.868 14 9 "[ *** * 1* +.-** 2]" 1
72 1 12 LYS H 1 12 LYS HG2 . . 5.190 4.226 2.770 5.094 . 0 0 "[ . 1 . 2]" 1
73 1 12 LYS H 1 12 LYS QG . . 4.680 3.600 2.676 4.299 . 0 0 "[ . 1 . 2]" 1
74 1 12 LYS H 1 12 LYS HG3 . . 5.190 4.082 3.174 5.131 . 0 0 "[ . 1 . 2]" 1
75 1 12 LYS HA 1 13 DPR HD2 . . 3.640 2.443 2.001 2.856 . 0 0 "[ . 1 . 2]" 1
76 1 12 LYS HA 1 13 DPR HD3 . . 3.640 2.183 1.953 2.631 . 0 0 "[ . 1 . 2]" 1
77 1 13 DPR HA 1 14 PRO HD2 . . 3.360 2.066 1.907 2.123 . 0 0 "[ . 1 . 2]" 1
78 1 13 DPR HA 1 14 PRO QD . . 3.180 1.908 1.825 2.027 . 0 0 "[ . 1 . 2]" 1
79 1 13 DPR HA 1 14 PRO HD3 . . 3.360 2.328 2.096 2.868 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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