NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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383719 |
1k43   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1k43
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 60
_Distance_constraint_stats_list.Viol_count 160
_Distance_constraint_stats_list.Viol_total 46.767
_Distance_constraint_stats_list.Viol_max 0.174
_Distance_constraint_stats_list.Viol_rms 0.0225
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0078
_Distance_constraint_stats_list.Viol_average_violations_only 0.0292
_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 3 LYS 0.376 0.035 3 0 "[ . 1]"
1 4 TRP 1.173 0.047 6 0 "[ . 1]"
1 5 THR 1.308 0.081 1 0 "[ . 1]"
1 6 TYR 0.664 0.066 3 0 "[ . 1]"
1 7 ASN 0.177 0.066 3 0 "[ . 1]"
1 8 GLY 1.684 0.174 10 0 "[ . 1]"
1 9 ILE 2.100 0.174 10 0 "[ . 1]"
1 10 THR 0.759 0.081 1 0 "[ . 1]"
1 11 TYR 0.432 0.049 6 0 "[ . 1]"
1 12 GLU 0.507 0.049 6 0 "[ . 1]"
1 13 GLY 0.173 0.021 6 0 "[ . 1]"
1 14 ARG 0.003 0.003 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 3 LYS H 1 4 TRP H . . 4.300 4.198 4.020 4.314 0.014 6 0 "[ . 1]" 1
2 1 3 LYS H 1 13 GLY H . . 6.000 5.105 4.506 5.466 . 0 0 "[ . 1]" 1
3 1 3 LYS H 1 14 ARG H . . 6.000 5.351 3.562 6.003 0.003 10 0 "[ . 1]" 1
4 1 3 LYS HA 1 4 TRP H . . 2.200 2.223 2.209 2.235 0.035 3 0 "[ . 1]" 1
5 1 3 LYS HA 1 12 GLU HA . . 2.300 2.092 1.989 2.292 . 0 0 "[ . 1]" 1
6 1 3 LYS HA 1 12 GLU QG . . 6.000 3.092 2.491 3.725 . 0 0 "[ . 1]" 1
7 1 3 LYS HA 1 13 GLY H . . 3.200 3.211 3.203 3.221 0.021 6 0 "[ . 1]" 1
8 1 3 LYS QB 1 10 THR MG . . 6.000 3.769 3.050 4.510 . 0 0 "[ . 1]" 1
9 1 3 LYS QB 1 12 GLU HA . . 6.000 3.645 3.285 4.246 . 0 0 "[ . 1]" 1
10 1 3 LYS QB 1 12 GLU QG . . 5.000 3.003 2.045 4.040 . 0 0 "[ . 1]" 1
11 1 3 LYS QD 1 10 THR MG . . 5.000 2.802 1.983 3.693 . 0 0 "[ . 1]" 1
12 1 3 LYS QD 1 12 GLU QG . . 5.000 2.789 1.890 3.883 . 0 0 "[ . 1]" 1
13 1 3 LYS QE 1 12 GLU QG . . 5.000 3.033 2.005 3.856 . 0 0 "[ . 1]" 1
14 1 3 LYS QG 1 12 GLU QG . . 3.500 2.002 1.859 2.211 . 0 0 "[ . 1]" 1
15 1 3 LYS HG2 1 12 GLU HA . . 6.000 3.139 2.108 4.475 . 0 0 "[ . 1]" 1
16 1 3 LYS HG3 1 12 GLU HA . . 6.000 2.907 2.124 3.806 . 0 0 "[ . 1]" 1
17 1 4 TRP H 1 5 THR H . . 4.300 4.309 4.197 4.337 0.037 3 0 "[ . 1]" 1
18 1 4 TRP H 1 10 THR MG . . 6.000 3.914 3.735 4.178 . 0 0 "[ . 1]" 1
19 1 4 TRP H 1 11 TYR CZ . . 8.200 7.992 7.871 8.213 0.013 8 0 "[ . 1]" 1
20 1 4 TRP H 1 11 TYR H . . 3.300 2.821 2.648 3.150 . 0 0 "[ . 1]" 1
21 1 4 TRP H 1 12 GLU HA . . 3.200 3.209 3.026 3.247 0.047 6 0 "[ . 1]" 1
22 1 4 TRP H 1 13 GLY H . . 6.000 3.588 2.558 3.752 . 0 0 "[ . 1]" 1
23 1 4 TRP HA 1 5 THR H . . 2.200 2.234 2.205 2.241 0.041 2 0 "[ . 1]" 1
24 1 4 TRP HA 1 10 THR MG . . 7.000 5.264 5.065 5.518 . 0 0 "[ . 1]" 1
25 1 4 TRP QB 1 11 TYR HB2 . . 4.000 3.151 2.848 3.331 . 0 0 "[ . 1]" 1
26 1 4 TRP QB 1 11 TYR HB3 . . 5.000 4.071 3.827 4.235 . 0 0 "[ . 1]" 1
27 1 4 TRP HD1 1 13 GLY H . . 6.000 3.740 3.438 6.011 0.011 8 0 "[ . 1]" 1
28 1 4 TRP HE3 1 11 TYR CZ . . 7.200 5.480 4.846 6.975 . 0 0 "[ . 1]" 1
29 1 4 TRP HE3 1 13 GLY H . . 6.000 5.351 2.718 5.660 . 0 0 "[ . 1]" 1
30 1 4 TRP HH2 1 11 TYR CZ . . 5.700 5.663 5.290 5.709 0.009 7 0 "[ . 1]" 1
31 1 4 TRP HZ3 1 13 GLY H . . 6.000 5.890 4.909 6.010 0.010 6 0 "[ . 1]" 1
32 1 5 THR H 1 6 TYR H . . 4.300 4.311 4.176 4.364 0.064 8 0 "[ . 1]" 1
33 1 5 THR H 1 11 TYR H . . 6.000 4.612 4.520 4.641 . 0 0 "[ . 1]" 1
34 1 5 THR HA 1 6 TYR H . . 2.200 2.160 2.152 2.184 . 0 0 "[ . 1]" 1
35 1 5 THR HA 1 9 ILE H . . 6.000 4.452 4.245 4.912 . 0 0 "[ . 1]" 1
36 1 5 THR HA 1 10 THR H . . 6.000 4.567 4.432 4.838 . 0 0 "[ . 1]" 1
37 1 5 THR HA 1 10 THR HA . . 2.300 2.344 2.318 2.381 0.081 1 0 "[ . 1]" 1
38 1 5 THR HA 1 10 THR MG . . 6.000 3.922 3.788 4.038 . 0 0 "[ . 1]" 1
39 1 5 THR HA 1 11 TYR H . . 3.200 3.152 3.025 3.217 0.017 8 0 "[ . 1]" 1
40 1 5 THR MG 1 8 GLY H . . 6.000 4.399 4.064 4.539 . 0 0 "[ . 1]" 1
41 1 5 THR MG 1 8 GLY HA2 . . 5.000 4.050 4.033 4.082 . 0 0 "[ . 1]" 1
42 1 5 THR MG 1 10 THR H . . 7.000 3.232 3.180 3.328 . 0 0 "[ . 1]" 1
43 1 5 THR MG 1 10 THR HA . . 5.000 1.763 1.758 1.769 . 0 0 "[ . 1]" 1
44 1 5 THR MG 1 11 TYR H . . 3.800 2.998 2.953 3.098 . 0 0 "[ . 1]" 1
45 1 6 TYR CG 1 9 ILE H . . 5.000 5.012 5.005 5.028 0.028 8 0 "[ . 1]" 1
46 1 6 TYR H 1 9 ILE H . . 3.300 2.938 2.794 3.298 . 0 0 "[ . 1]" 1
47 1 6 TYR H 1 9 ILE HB . . 6.000 3.538 3.117 5.453 . 0 0 "[ . 1]" 1
48 1 6 TYR H 1 11 TYR CZ . . 6.200 6.195 6.084 6.217 0.017 3 0 "[ . 1]" 1
49 1 6 TYR HA 1 7 ASN H . . 2.200 2.209 2.187 2.266 0.066 3 0 "[ . 1]" 1
50 1 7 ASN H 1 8 GLY H . . 2.600 2.518 2.466 2.558 . 0 0 "[ . 1]" 1
51 1 7 ASN HA 1 8 GLY H . . 3.400 3.169 3.108 3.308 . 0 0 "[ . 1]" 1
52 1 8 GLY H 1 9 ILE H . . 2.400 2.423 2.408 2.449 0.049 3 0 "[ . 1]" 1
53 1 8 GLY HA2 1 9 ILE H . . 4.000 3.363 3.337 3.421 . 0 0 "[ . 1]" 1
54 1 8 GLY HA3 1 9 ILE H . . 3.200 3.345 3.282 3.374 0.174 10 0 "[ . 1]" 1
55 1 9 ILE H 1 10 THR H . . 4.300 4.330 4.310 4.343 0.043 9 0 "[ . 1]" 1
56 1 9 ILE HA 1 10 THR H . . 2.200 2.186 2.183 2.189 . 0 0 "[ . 1]" 1
57 1 10 THR H 1 11 TYR H . . 4.700 4.599 4.592 4.610 . 0 0 "[ . 1]" 1
58 1 10 THR HA 1 11 TYR H . . 2.200 2.194 2.186 2.209 0.009 2 0 "[ . 1]" 1
59 1 11 TYR H 1 12 GLU H . . 4.300 3.995 3.884 4.301 0.001 3 0 "[ . 1]" 1
60 1 11 TYR HA 1 12 GLU H . . 2.200 2.223 2.188 2.249 0.049 6 0 "[ . 1]" 1
stop_
save_
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