Project name: semaglutide_agg2

Chain sequence(s)	A: HAEGTFTSDVSSYLEGQAAKEFIAWLVRGRG
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                                          (00:00:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:28)

• Minimal score value: -2.0894
• Maximal score value: 2.2585
• Average score: 0.2347
• Total score value: 7.0405

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	H	A	-1.6640
2	A	A	-1.2263
3	E	A	-2.0894
4	G	A	-1.1497
5	T	A	-0.2186
6	F	A	1.0254
7	T	A	0.2687
8	S	A	0.1626
9	D	A	-0.3216
10	V	A	1.7741
11	S	A	1.2805
12	S	A	1.0718
13	Y	A	1.9893
14	L	A	1.9655
15	E	A	0.0000
16	G	A	-0.2787
17	Q	A	-0.4588
18	A	A	-0.3687
19	A	A	0.0000
20	K	A	-1.3015
21	E	A	0.1672
22	F	A	1.6722
23	I	A	1.9893
24	A	A	0.0000
25	W	A	1.4678
26	L	A	2.2585
27	V	A	1.9980
28	R	A	-0.6884
29	G	A	-0.7034
30	R	A	-1.5813