Project name: Ab1-42_WT_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]                                                (00:00:07)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:07)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:07)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:07)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:07)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:25)

• Minimal score value: -2.8922
• Maximal score value: 2.7291
• Average score: -0.4709
• Total score value: -19.3085

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	-1.9080
2	A	A	-1.2357
3	E	A	-2.2212
4	F	A	-0.8397
5	R	A	-2.1179
6	H	A	-2.3341
7	D	A	-2.8922
8	S	A	-1.6138
9	G	A	-0.8897
10	Y	A	0.1065
11	E	A	-1.7797
12	V	A	-1.2372
13	H	A	-2.2814
14	H	A	-1.9428
15	Q	A	-1.4013
16	K	A	-1.3941
17	L	A	-0.0386
18	V	A	0.6252
19	F	A	1.1555
20	F	A	1.0923
21	A	A	0.0000
22	E	A	-1.0783
23	D	A	-0.7627
24	V	A	0.8306
25	G	A	-0.6400
26	S	A	-1.1585
27	N	A	-0.8601
28	K	A	-1.5731
29	G	A	-0.8320
30	A	A	-0.0451
31	I	A	1.6766
32	I	A	0.0000
33	G	A	0.0000
34	L	A	-0.0290
35	M	A	0.6184
36	V	A	0.9054
37	G	A	-0.2722
38	G	A	0.4704
39	V	A	1.1518
40	V	A	2.7291
41	I	A	2.7081