Project name: ab42_run1 [mutate: VG39A]

Chain sequence(s)	A: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	VG39A
Energy difference between WT (input) and mutated protein (by FoldX)	0.389405 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                                                       (00:00:30)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:33)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:59)

• Minimal score value: -3.0893
• Maximal score value: 3.1308
• Average score: -0.0999
• Total score value: -4.1963

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	D	A	-2.2949
2	A	A	-1.7139
3	E	A	-2.4638
4	F	A	-1.0030
5	R	A	-2.8663
6	H	A	-3.0893
7	D	A	-2.7669
8	S	A	-1.6368
9	G	A	-1.3808
10	Y	A	-1.1843
11	E	A	-2.2277
12	V	A	-0.5396
13	H	A	-0.6374
14	H	A	-1.2089
15	Q	A	-0.3868
16	K	A	0.1910
17	L	A	1.8895
18	V	A	2.1305
19	F	A	2.1754
20	F	A	2.1339
21	A	A	0.8150
22	E	A	-0.9888
23	D	A	-1.1397
24	V	A	-0.8140
25	G	A	-1.5412
26	S	A	-1.9558
27	N	A	-2.3569
28	K	A	-1.8485
29	G	A	-1.1084
30	A	A	-0.3163
31	I	A	0.5002
32	I	A	1.3343
33	G	A	1.2595
34	L	A	2.4760
35	M	A	2.4903
36	V	A	3.1308
37	G	A	2.1145
38	G	A	1.7427
39	G	A	1.8634	mutated: VG39A
40	V	A	3.0412
41	I	A	2.7723
42	A	A	1.2132