Project name: 71bd422ff471a69 [mutate: SA5A, VR7A] [mutate: IG28A] [mutate: GQ28A]

Chain sequence(s)	A: AARKALFDYKAQREDELTFTKSAGIQNVEKQDGGWWRGDYGGKKQLWFPSNYVEE
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	GQ28A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.854773 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                                                       (00:00:17)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:21)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:37)

• Minimal score value: -3.7755
• Maximal score value: 0.0
• Average score: -1.6478
• Total score value: -90.6282

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
5	A	A	-1.3055
6	A	A	-1.9709
7	R	A	-2.5733
8	K	A	-2.9961
9	A	A	0.0000
10	L	A	-0.9219
11	F	A	-0.7261
12	D	A	-2.2527
13	Y	A	0.0000
14	K	A	-2.5619
15	A	A	-2.4622
16	Q	A	-3.0739
17	R	A	-3.7755
18	E	A	-3.3459
19	D	A	-2.7200
20	E	A	0.0000
21	L	A	0.0000
22	T	A	-1.2411
23	F	A	0.0000
24	T	A	-1.9578
25	K	A	-2.2508
26	S	A	-1.8697
27	A	A	0.0000
28	Q	A	-2.5619	mutated: GQ28A
29	I	A	0.0000
30	Q	A	-2.1878
31	N	A	-2.3085
32	V	A	-2.1741
33	E	A	-2.9704
34	K	A	-3.2595
35	Q	A	-2.6439
36	D	A	-2.5736
37	G	A	-1.6806
38	G	A	-1.3373
39	W	A	-0.9910
40	W	A	-1.5977
41	R	A	-1.8380
42	G	A	0.0000
43	D	A	-2.0992
44	Y	A	-1.2853
45	G	A	-1.1543
46	G	A	-1.3492
47	K	A	-1.8848
48	K	A	-2.6253
49	Q	A	-1.9237
50	L	A	-1.2244
51	W	A	-0.8769
52	F	A	0.0000
53	P	A	0.0000
54	S	A	-1.3241
55	N	A	-1.2406
56	Y	A	-0.9411
57	V	A	0.0000
58	E	A	-3.3529
59	E	A	-3.2168