Project name: Amrita [mutate: WF3A, WF3B] [mutate: FY3A, FY3B]

Chain sequence(s)	A: KDFSFY; B: KDFSFY
Selected Chain(s)	A,B
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	FY3A,FY3B
Energy difference between WT (input) and mutated protein (by FoldX)	0.332361 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 all 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                                                       (00:00:06)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:16)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:23)

• Minimal score value: -1.4607
• Maximal score value: 1.9664
• Average score: 0.5628
• Total score value: 6.7533

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	-1.4509
2	D	A	-1.1620
3	Y	A	1.4883	mutated: FY3A
4	S	A	1.4121
5	F	A	1.9664
6	Y	A	1.0786
1	K	B	-1.4607
2	D	B	-1.1448
3	Y	B	1.5036	mutated: FY3B
4	S	B	1.5983
5	F	B	1.9204
6	Y	B	1.0040