Project name: semaglutide_agg1

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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:29)

• Minimal score value: -2.1306
• Maximal score value: 1.9172
• Average score: -0.011
• Total score value: -0.3304

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	-1.3661
2	A	A	-1.5060
3	E	A	-2.1306
4	G	A	-0.9659
5	T	A	0.1111
6	F	A	1.4042
7	T	A	0.4831
8	S	A	0.2712
9	D	A	-0.3250
10	V	A	1.7696
11	S	A	1.3468
12	S	A	0.7470
13	Y	A	1.9172
14	L	A	1.5393
15	E	A	-0.2875
16	G	A	-0.7324
17	Q	A	-0.6793
18	A	A	-0.9389
19	A	A	-1.1692
20	K	A	-1.5847
21	E	A	-0.6011
22	F	A	0.2109
23	I	A	1.4530
24	A	A	0.4906
25	W	A	0.5085
26	L	A	1.6804
27	V	A	1.5767
28	R	A	-0.8974
29	G	A	-0.9609
30	R	A	-1.6950