Project name: pep1

Status: done

Started: 2024-06-25 22:49:04
Settings
Chain sequence(s) A: GFKDLLKGAAKALVKTVLFFSKKD
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:07)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:07)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:07)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:07)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:07)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:37)
Show buried residues

Minimal score value
-2.6193
Maximal score value
3.6849
Average score
0.2681
Total score value
6.4347

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 G A -0.4221
2 F A 0.8298
3 K A -1.5315
4 D A -1.8183
5 L A 0.2661
6 L A -0.3758
7 K A -2.0734
8 G A -1.1023
9 A A -0.3163
10 A A -0.2850
11 K A -0.9161
12 A A 0.3365
13 L A 2.1654
14 V A 2.8089
15 K A 1.5065
16 T A 2.6008
17 V A 3.6849
18 L A 3.0212
19 F A 2.4539
20 F A 2.0638
21 S A 0.0643
22 K A -1.6081
23 K A -2.2992
24 D A -2.6193
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Laboratory of Theory of Biopolymers 2018