Project name: Ab1-42_100ns

Chain sequence(s)	A: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

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]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:17)

• Minimal score value: -2.9357
• Maximal score value: 2.7904
• Average score: -0.0713
• Total score value: -2.9236

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	-2.0959
2	A	A	-1.5645
3	E	A	-2.3034
4	F	A	-1.6368
5	R	A	-2.9357
6	H	A	-2.3342
7	D	A	-2.6402
8	S	A	-1.4858
9	G	A	0.0000
10	Y	A	0.9922
11	E	A	-1.0780
12	V	A	-0.0608
13	H	A	0.0000
14	H	A	-0.4516
15	Q	A	0.1943
16	K	A	1.2462
17	L	A	1.4666
18	V	A	2.5635
19	F	A	2.7904
20	F	A	1.9967
21	A	A	0.5205
22	E	A	-1.7581
23	D	A	-1.4102
24	V	A	0.0000
25	G	A	-1.3173
26	S	A	-1.8490
27	N	A	-1.3779
28	K	A	-1.3385
29	G	A	0.2859
30	A	A	0.0000
31	I	A	1.0595
32	I	A	1.9681
33	G	A	0.0000
34	L	A	0.0000
35	M	A	1.7516
36	V	A	0.6271
37	G	A	0.0000
38	G	A	0.6984
39	V	A	1.8620
40	V	A	2.4857
41	I	A	2.2056