Project name: pep3

Chain sequence(s)	A: MARTKQTARKSTGGKAPRKQLATKVWTLSLSLSLSHVCLICVGYANTL
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]                                                (00:00:01)
[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]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:45)

• Minimal score value: -3.0051
• Maximal score value: 3.5558
• Average score: 0.2674
• Total score value: 12.8333

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	M	A	0.6130
2	A	A	-0.5697
3	R	A	-2.2348
4	T	A	-2.0175
5	K	A	-2.8341
6	Q	A	-2.6379
7	T	A	-1.9274
8	A	A	-2.0224
9	R	A	-2.9342
10	K	A	-2.7981
11	S	A	-1.8619
12	T	A	-1.5529
13	G	A	-1.5661
14	G	A	-1.5949
15	K	A	-2.4168
16	A	A	-1.9414
17	P	A	-2.2932
18	R	A	-2.9481
19	K	A	-3.0051
20	Q	A	-1.9925
21	L	A	-0.0809
22	A	A	-0.1440
23	T	A	-0.3617
24	K	A	-0.1891
25	V	A	2.1558
26	W	A	2.1704
27	T	A	1.4908
28	L	A	2.1970
29	S	A	1.9766
30	L	A	1.9846
31	S	A	2.0849
32	L	A	2.4685
33	S	A	1.9874
34	L	A	2.8995
35	S	A	2.0382
36	H	A	1.9324
37	V	A	3.4380
38	C	A	3.5558
39	L	A	3.5518
40	I	A	3.1662
41	C	A	3.1690
42	V	A	3.1950
43	G	A	2.2264
44	Y	A	2.4860
45	A	A	1.5635
46	N	A	0.1708
47	T	A	0.8037
48	L	A	1.4327