Project name: semaglutide_agg3

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                                          (00:00:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:22)

• Minimal score value: -2.0484
• Maximal score value: 2.7278
• Average score: -0.1819
• Total score value: -5.4574

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	-1.3612
2	A	A	-1.2142
3	E	A	-1.9136
4	G	A	-0.9566
5	T	A	-0.0737
6	F	A	1.3014
7	T	A	0.3600
8	S	A	-0.4443
9	D	A	-1.3802
10	V	A	-0.3634
11	S	A	-0.3537
12	S	A	-0.8707
13	Y	A	0.1692
14	L	A	-0.9698
15	E	A	-2.0484
16	G	A	-1.2647
17	Q	A	-1.1362
18	A	A	-0.6568
19	A	A	-0.3675
20	K	A	-1.0006
21	E	A	0.1859
22	F	A	2.3194
23	I	A	2.7278
24	A	A	1.2984
25	W	A	1.1953
26	L	A	2.2952
27	V	A	2.0407
28	R	A	-0.6262
29	G	A	-0.8433
30	R	A	-1.5056