Project name: query_structure

Chain sequence(s)	A: PQCVKKDELCIPYYLDCCEPLECKKVNWWDHKCIG
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                                          (00:00:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:43)

• Minimal score value: -3.5583
• Maximal score value: 2.2655
• Average score: -0.8597
• Total score value: -30.0893

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	P	A	-0.6216
2	Q	A	-1.1731
3	C	A	-0.8839
4	V	A	-1.7186
5	K	A	-3.3405
6	K	A	-3.5583
7	D	A	-3.0551
8	E	A	-2.2268
9	L	A	-0.1847
10	C	A	0.0000
11	I	A	1.5426
12	P	A	0.7306
13	Y	A	2.0504
14	Y	A	2.2655
15	L	A	1.1988
16	D	A	-1.3327
17	C	A	0.0000
18	C	A	-1.4695
19	E	A	-2.3996
20	P	A	-1.7763
21	L	A	-2.1383
22	E	A	-2.1674
23	C	A	0.0000
24	K	A	-1.3133
25	K	A	-1.3409
26	V	A	-1.1989
27	N	A	-0.9730
28	W	A	0.5932
29	W	A	0.4991
30	D	A	-0.8944
31	H	A	-0.9668
32	K	A	-1.7240
33	C	A	0.0000
34	I	A	-1.4909
35	G	A	-1.0209