Project name: query_structure

Chain sequence(s)	A: PGCCNGPKGCSSKWCRDHARCC
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                                          (00:00:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:13)

• Minimal score value: -3.1755
• Maximal score value: 0.0
• Average score: -1.593
• Total score value: -35.0465

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	-0.6146
2	G	A	-1.2290
3	C	A	-1.1328
4	C	A	-1.0071
5	N	A	-1.6429
6	G	A	-1.5558
7	P	A	-1.4752
8	K	A	-2.2994
9	G	A	-1.6406
10	C	A	-1.5949
11	S	A	-1.4428
12	S	A	-1.6292
13	K	A	-2.5800
14	W	A	-1.0204
15	C	A	0.0000
16	R	A	-3.1755
17	D	A	-3.1224
18	H	A	-2.3434
19	A	A	-1.8467
20	R	A	-2.1462
21	C	A	-0.6030
22	C	A	-0.9446