Project name: SP1_49 [mutate: FT29A, FT31A, IA32A, IA38A, FR40A]

Chain sequence(s)	A: LRRFSTAPFAFIDINDVINF
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	Yes
Automated mutations	No
Mutated residues	FT29A,FT31A,IA38A,FR40A,IA32A
Energy difference between WT (input) and mutated protein (by FoldX)	3.43527 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:04)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:04)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:04)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:04)
[INFO]       FoldX:    Building mutant model                                                       (00:00:22)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:07)
[INFO]       CABS:     Running CABS flex simulation                                                (00:01:23)
[INFO]       Analysis: Starting Aggrescan3D on model_10.pdb                                        (00:05:42)
[INFO]       Analysis: Starting Aggrescan3D on model_7.pdb                                         (00:05:42)
[INFO]       Analysis: Starting Aggrescan3D on model_9.pdb                                         (00:05:42)
[INFO]       Analysis: Starting Aggrescan3D on model_8.pdb                                         (00:05:43)
[INFO]       Analysis: Starting Aggrescan3D on model_11.pdb                                        (00:05:43)
[INFO]       Analysis: Starting Aggrescan3D on model_6.pdb                                         (00:05:43)
[INFO]       Analysis: Starting Aggrescan3D on model_4.pdb                                         (00:05:43)
[INFO]       Analysis: Starting Aggrescan3D on model_2.pdb                                         (00:05:43)
[INFO]       Analysis: Starting Aggrescan3D on model_5.pdb                                         (00:05:43)
[INFO]       Analysis: Starting Aggrescan3D on model_1.pdb                                         (00:05:44)
[INFO]       Analysis: Starting Aggrescan3D on model_0.pdb                                         (00:05:44)
[INFO]       Analysis: Starting Aggrescan3D on model_3.pdb                                         (00:05:44)
[INFO]       Analysis: Starting Aggrescan3D on input.pdb                                           (00:05:44)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:47)
[INFO]       Movie:    Creting movie with webm format                                              (00:06:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:52)

• Minimal score value: -2.0936
• Maximal score value: 1.4265
• Average score: -0.237
• Total score value: -4.7394

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
21	L	A	0.4153
22	R	A	-1.7218
23	R	A	-1.7623
24	F	A	0.2017
25	S	A	-0.4347
26	T	A	0.2010
27	A	A	-0.0636
28	P	A	-0.3657
29	T	A	-0.3175	mutated: FT29A
30	A	A	-0.7492
31	T	A	-0.2509	mutated: FT31A
32	A	A	-0.0027	mutated: IA32A
33	D	A	-0.1940
34	I	A	1.3580
35	N	A	-0.1348
36	D	A	0.2198
37	V	A	1.4265
38	A	A	0.3437	mutated: IA38A
39	N	A	-0.8146
40	R	A	-2.0936	mutated: FR40A