Project name: pep_20

Chain sequence(s)	A: SSDIELDEEEQKKIEKLQDEILKEKYESRPLGSGNPLGEEADIAAFALR
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                                          (00:01:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:20)

• Minimal score value: -4.9516
• Maximal score value: 2.0172
• Average score: -1.8196
• Total score value: -89.1584

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	S	A	-0.5334
2	S	A	-0.8653
3	D	A	-1.3477
4	I	A	0.3279
5	E	A	-1.4615
6	L	A	-1.0571
7	D	A	-3.5620
8	E	A	-4.5147
9	E	A	-4.8861
10	E	A	-4.5772
11	Q	A	-3.8291
12	K	A	-4.9516
13	K	A	-4.2151
14	I	A	-2.4408
15	E	A	-4.1008
16	K	A	-3.8100
17	L	A	-1.6670
18	Q	A	-2.6918
19	D	A	-3.7933
20	E	A	-3.3827
21	I	A	-1.9615
22	L	A	-2.1678
23	K	A	-3.3301
24	E	A	-3.9897
25	K	A	-3.3983
26	Y	A	-1.7983
27	E	A	-3.0031
28	S	A	-2.5285
29	R	A	-2.4399
30	P	A	-0.6823
31	L	A	0.5847
32	G	A	-0.3308
33	S	A	-0.7840
34	G	A	-1.1843
35	N	A	-1.6849
36	P	A	-0.8997
37	L	A	-0.4002
38	G	A	-1.6896
39	E	A	-2.6099
40	E	A	-1.9746
41	A	A	-1.1811
42	D	A	-1.3304
43	I	A	1.1314
44	A	A	0.4877
45	A	A	0.7367
46	F	A	2.0172
47	A	A	1.4953
48	L	A	1.5900
49	R	A	-0.4731