Project name: P01 [mutate: WF3A] [mutate: FW3A, IQ2A, IQ4A, IQ6A, IQ8A, IQ13A] [mutate: QI2A, QI4A, QI6A, QI8A, QI13A] [mutate: WF3A, WF7A, WF14A] [mutate: FY3A, FY7A, FY14A] [mutate: YW3A, YW7A, YW14A, IN2A, IN4A, IN6A, IN8A, IN13A] [mutate: NA2A, NA4A, NA6A, NA8A, NA13A] [mutate: AS2A, AS4A, AS6A, AS8A, AS13A] [mutate: SM2A, SM4A, SM6A, SM8A, SM13A]

Chain sequence(s)	A: KSWSKSWSKLLKSW
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	SM8A,SM2A,SM4A,SM13A,SM6A
Energy difference between WT (input) and mutated protein (by FoldX)	-2.52008 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                                                       (00:00:08)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:12)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:24)

• Minimal score value: -1.1872
• Maximal score value: 1.3447
• Average score: 0.0906
• Total score value: 1.2677

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	-0.9762
2	M	A	0.5430	mutated: SM2A
3	W	A	0.9882
4	M	A	0.1986	mutated: SM4A
5	K	A	-0.9793
6	M	A	-0.0385	mutated: SM6A
7	W	A	0.4619
8	M	A	-0.1903	mutated: SM8A
9	K	A	-1.1872
10	L	A	0.2542
11	L	A	0.6282
12	K	A	-0.6509
13	M	A	0.8713	mutated: SM13A
14	W	A	1.3447