Project name: SP1_48 [mutate: FN29A, FD31A, IN38A, 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	FN29A,FD31A,IN38A,FR40A
Energy difference between WT (input) and mutated protein (by FoldX)	2.28315 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 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                                                       (00:00:16)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:53)
[INFO]       CABS:     Running CABS flex simulation                                                (00:01:02)
[INFO]       Analysis: Starting Aggrescan3D on model_10.pdb                                        (00:05:29)
[INFO]       Analysis: Starting Aggrescan3D on model_7.pdb                                         (00:05:30)
[INFO]       Analysis: Starting Aggrescan3D on model_9.pdb                                         (00:05:30)
[INFO]       Analysis: Starting Aggrescan3D on model_8.pdb                                         (00:05:30)
[INFO]       Analysis: Starting Aggrescan3D on model_11.pdb                                        (00:05:30)
[INFO]       Analysis: Starting Aggrescan3D on model_6.pdb                                         (00:05:30)
[INFO]       Analysis: Starting Aggrescan3D on model_4.pdb                                         (00:05:31)
[INFO]       Analysis: Starting Aggrescan3D on model_2.pdb                                         (00:05:31)
[INFO]       Analysis: Starting Aggrescan3D on model_5.pdb                                         (00:05:31)
[INFO]       Analysis: Starting Aggrescan3D on model_1.pdb                                         (00:05:31)
[INFO]       Analysis: Starting Aggrescan3D on model_0.pdb                                         (00:05:31)
[INFO]       Analysis: Starting Aggrescan3D on model_3.pdb                                         (00:05:31)
[INFO]       Analysis: Starting Aggrescan3D on input.pdb                                           (00:05:31)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:34)
[INFO]       Movie:    Creting movie with webm format                                              (00:06:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:48)

• Minimal score value: -1.8979
• Maximal score value: 1.5896
• Average score: -0.4375
• Total score value: -8.7507

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	0.2311
22	R	A	-1.8651
23	R	A	-1.8979
24	F	A	0.1880
25	S	A	-0.2712
26	T	A	-0.7607
27	A	A	-0.8645
28	P	A	-0.8287
29	N	A	-1.2907	mutated: FN29A
30	A	A	-0.9253
31	D	A	-0.2277	mutated: FD31A
32	I	A	1.2476
33	D	A	0.5430
34	I	A	1.5896
35	N	A	-0.5019
36	D	A	-1.0287
37	V	A	0.8793
38	N	A	-0.3710	mutated: IN38A
39	N	A	-0.9993
40	R	A	-1.5966	mutated: FR40A