Project name: query_structure

Chain sequence(s)	A: CAKKRNWCGKTEDCCCPMKCVYAWYNEQGSCQSTISALWKKC
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                                          (00:00:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:36)

• Minimal score value: -2.9756
• Maximal score value: 2.0331
• Average score: -0.5912
• Total score value: -24.8298

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	C	A	-0.5728
2	A	A	-1.6605
3	K	A	-2.7350
4	K	A	-2.8127
5	R	A	-2.7607
6	N	A	-1.9151
7	W	A	-0.3245
8	C	A	-1.2706
9	G	A	-2.1016
10	K	A	-2.7642
11	T	A	-2.3503
12	E	A	-2.9756
13	D	A	-2.9347
14	C	A	0.0000
15	C	A	-0.5714
16	C	A	-0.4525
17	P	A	0.0293
18	M	A	-1.0912
19	K	A	-0.9520
20	C	A	-0.6372
21	V	A	0.4005
22	Y	A	1.2697
23	A	A	1.0524
24	W	A	1.4607
25	Y	A	1.2893
26	N	A	-0.1342
27	E	A	-1.2682
28	Q	A	-1.2653
29	G	A	0.0000
30	S	A	0.0000
31	C	A	0.0000
32	Q	A	-1.3648
33	S	A	-0.1847
34	T	A	0.7340
35	I	A	2.0331
36	S	A	1.0721
37	A	A	0.0000
38	L	A	1.5108
39	W	A	1.0408
40	K	A	-0.7745
41	K	A	-0.8820
42	C	A	0.0338