Project name: pep6

Chain sequence(s)	A: SDSDLPPVAIIGVGKCNLSLEELLENEKRNDKLYELREKLRREEIEK
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                                          (00:01:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:12)

• Minimal score value: -5.2808
• Maximal score value: 3.6392
• Average score: -1.7274
• Total score value: -81.1857

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	-1.2579
2	D	A	-2.1380
3	S	A	-1.5729
4	D	A	-1.8093
5	L	A	0.4149
6	P	A	0.7639
7	P	A	0.7554
8	V	A	2.6863
9	A	A	2.5747
10	I	A	3.6392
11	I	A	3.4876
12	G	A	1.5714
13	V	A	1.7381
14	G	A	-0.5039
15	K	A	-1.4656
16	C	A	-0.3833
17	N	A	-0.9365
18	L	A	0.1141
19	S	A	-0.0578
20	L	A	0.4509
21	E	A	-1.7937
22	E	A	-2.1791
23	L	A	-1.1646
24	L	A	-1.9380
25	E	A	-4.1348
26	N	A	-3.9331
27	E	A	-4.9874
28	K	A	-5.2808
29	R	A	-5.1096
30	N	A	-4.6243
31	D	A	-4.9817
32	K	A	-4.2638
33	L	A	-2.5352
34	Y	A	-1.8488
35	E	A	-2.7964
36	L	A	-1.9728
37	R	A	-2.9325
38	E	A	-3.1387
39	K	A	-3.4949
40	L	A	-2.3738
41	R	A	-3.8725
42	R	A	-4.2588
43	E	A	-4.2570
44	E	A	-3.5105
45	I	A	-1.3935
46	E	A	-3.3002
47	K	A	-3.1805