Project name: P01 [mutate: WF3A]

Chain sequence(s)	A: KIWIKIWIKLLKIW
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	WF3A
Energy difference between WT (input) and mutated protein (by FoldX)	0.610587 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:00:17)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:22)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:34)

• Minimal score value: 0.1227
• Maximal score value: 3.2521
• Average score: 1.6258
• Total score value: 22.7616

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
1	K	A	0.2642
2	I	A	2.5216
3	F	A	3.2521	mutated: WF3A
4	I	A	2.4674
5	K	A	0.9465
6	I	A	2.3286
7	W	A	2.5218
8	I	A	1.3763
9	K	A	0.1227
10	L	A	1.5351
11	L	A	1.4231
12	K	A	0.1522
13	I	A	2.0025
14	W	A	1.8475