Project name: query_structure

Chain sequence(s)	A: CAKKRNWCGKNEDCCCPMKCIYAWYNQQGSCQTTITGLFKKC
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                                          (00:00:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:26)

• Minimal score value: -3.5459
• Maximal score value: 2.2858
• Average score: -0.5881
• Total score value: -24.7

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	-0.1359
2	A	A	-1.3436
3	K	A	-2.6129
4	K	A	-2.6317
5	R	A	-3.0535
6	N	A	-2.3352
7	W	A	-1.3214
8	C	A	-1.9658
9	G	A	-1.8661
10	K	A	-2.9521
11	N	A	-3.0545
12	E	A	-3.5459
13	D	A	-2.8908
14	C	A	-1.6794
15	C	A	-0.2005
16	C	A	-0.0877
17	P	A	0.6966
18	M	A	-0.1493
19	K	A	-0.9287
20	C	A	0.0000
21	I	A	0.1730
22	Y	A	0.5633
23	A	A	1.0377
24	W	A	1.4285
25	Y	A	1.0496
26	N	A	-0.7525
27	Q	A	-1.7061
28	Q	A	-1.0769
29	G	A	0.0000
30	S	A	-0.9696
31	C	A	0.0000
32	Q	A	-0.8687
33	T	A	0.3172
34	T	A	1.2545
35	I	A	2.2858
36	T	A	1.3385
37	G	A	0.0000
38	L	A	2.1645
39	F	A	1.9423
40	K	A	-0.1061
41	K	A	-0.8948
42	C	A	0.1782