Project name: GCG WT [mutate: LA26A, VA23A] [mutate: TR29A]

Chain sequence(s)	A: HSQGTFTSDYSKYLDSRRAQDFAQWAMNT
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	TR29A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.218012 kcal/mol

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]       FoldX:    Building mutant model                                                       (00:00:08)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:12)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:20)

• Minimal score value: -3.5524
• Maximal score value: 1.1451
• Average score: -1.1079
• Total score value: -32.1293

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	-1.6085
2	S	A	-1.3914
3	Q	A	-1.4813
4	G	A	-0.8608
5	T	A	-0.1573
6	F	A	1.1451
7	T	A	0.0167
8	S	A	-0.6188
9	D	A	-1.1414
10	Y	A	-0.0962
11	S	A	-0.8820
12	K	A	-2.2892
13	Y	A	-1.1586
14	L	A	-1.6785
15	D	A	-3.1771
16	S	A	-2.6860
17	R	A	-3.5524
18	R	A	-3.3057
19	A	A	-2.1482
20	Q	A	-2.4173
21	D	A	-1.8445
22	F	A	0.6317
23	A	A	-0.0051
24	Q	A	-0.3502
25	W	A	1.0667
26	A	A	0.8445
27	M	A	0.3922
28	N	A	-1.3135
29	R	A	-2.0622	mutated: TR29A