Project name: RF_Diffus [mutate: IA4A]

Chain sequence(s)	A: RSGITSVEALPPEERA
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	IA4A
Energy difference between WT (input) and mutated protein (by FoldX)	0.981083 kcal/mol

Simulation log

[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                                                       (00:00:10)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:13)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:20)

• Minimal score value: -3.277
• Maximal score value: -0.4084
• Average score: -1.6864
• Total score value: -26.982

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	-3.2537
2	S	A	-2.1199
3	G	A	-1.7049
4	A	A	-0.8142	mutated: IA4A
5	T	A	-1.1538
6	S	A	-0.4084
7	V	A	-0.4424
8	E	A	-1.4093
9	A	A	-0.4088
10	L	A	-0.5024
11	P	A	-1.2219
12	P	A	-2.0710
13	E	A	-3.2770
14	E	A	-3.2676
15	R	A	-2.5000
16	A	A	-2.4267