Project name: BioH3 [mutate: FY3A, MD4A] [mutate: TE6A, SD11A]

Chain sequence(s)	A: RSFMLTVGLVSWSYYR
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	SD11A,TE6A
Energy difference between WT (input) and mutated protein (by FoldX)	0.328549 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                                                       (00:00:05)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:09)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:14)
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:00:12)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:25)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:35)

• Minimal score value: -1.1169
• Maximal score value: 2.73
• Average score: 1.4208
• Total score value: 21.3114

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	R	A	-1.1169
2	S	A	0.5939
3	F	A	2.2443
4	M	A	2.5147
5	L	A	2.5852
6	E	A	1.0694	mutated: TE6A
7	V	A	1.5109
8	G	A	0.7825
9	L	A	1.6028
10	V	A	1.0897
11	D	A	-0.0503	mutated: SD11A
12	W	A	1.2782
13	S	A	1.9896
14	Y	A	2.7300
15	Y	A	2.4874