Project name: 1ywo_1 [mutate: IR28A]

Chain sequence(s)	A: SAVKALFDYKAQREDELTFTKSAIIQNVEKQDGGWWRGDYGGKKQLWFPSNYVEE
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	IR28A
Energy difference between WT (input) and mutated protein (by FoldX)	0.86246 kcal/mol

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]       FoldX:    Building mutant model                                                       (00:01:12)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:24)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:55)

• Minimal score value: -3.6657
• Maximal score value: 0.0
• Average score: -1.5817
• Total score value: -86.9922

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	S	A	-1.4869
6	A	A	-2.0693
7	V	A	0.0000
8	K	A	-2.6809
9	A	A	0.0000
10	L	A	-0.5266
11	F	A	-0.3932
12	D	A	-2.1095
13	Y	A	0.0000
14	K	A	-2.5354
15	A	A	-2.3979
16	Q	A	-3.0189
17	R	A	-3.6657
18	E	A	-3.1668
19	D	A	-2.3718
20	E	A	0.0000
21	L	A	0.0000
22	T	A	-1.2406
23	F	A	0.0000
24	T	A	-1.9306
25	K	A	-2.1420
26	S	A	-1.7771
27	A	A	0.0000
28	R	A	-2.9924	mutated: IR28A
29	I	A	0.0000
30	Q	A	-2.3858
31	N	A	-2.4032
32	V	A	-2.2587
33	E	A	-3.0377
34	K	A	-3.1490
35	Q	A	-3.1591
36	D	A	-2.8166
37	G	A	-1.7710
38	G	A	-1.3491
39	W	A	-1.0521
40	W	A	-1.6651
41	R	A	-1.9528
42	G	A	0.0000
43	D	A	-2.2329
44	Y	A	-1.4240
45	G	A	-1.2225
46	G	A	-1.3491
47	K	A	-1.8403
48	K	A	-2.6220
49	Q	A	-1.9673
50	L	A	-1.1506
51	W	A	-0.8588
52	F	A	0.0000
53	P	A	0.0000
54	S	A	-1.2371
55	N	A	-1.1112
56	Y	A	-0.6908
57	V	A	0.0000
58	E	A	-2.8155
59	E	A	-2.9643