Project name: Amrita [mutate: WF3A, WF3B]

Chain sequence(s)	A: KDWSFY; B: KDWSFY
Selected Chain(s)	A,B
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	WF3A,WF3B
Energy difference between WT (input) and mutated protein (by FoldX)	1.14406 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

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                                                       (00:00:07)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:17)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:26)

• Minimal score value: -1.3328
• Maximal score value: 2.4672
• Average score: 0.9573
• Total score value: 11.487

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	-1.3328
2	D	A	-0.8696
3	F	A	2.2670	mutated: WF3A
4	S	A	1.9578
5	F	A	2.4672
6	Y	A	1.2771
1	K	B	-1.3033
2	D	B	-0.8009
3	F	B	2.3116	mutated: WF3B
4	S	B	2.1049
5	F	B	2.2856
6	Y	B	1.1224