Project name: query_structure

Chain sequence(s)	Y: MPRWYFDLSKGKCVRFIYGGCGGNRNNFESEDYCMAVC
Selected Chain(s)	Y
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 Y 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                                          (00:00:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:57)

• Minimal score value: -3.0324
• Maximal score value: 2.3854
• Average score: -0.4202
• Total score value: -15.9667

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
18	M	Y	0.7340
19	P	Y	0.0203
20	R	Y	-0.6783
21	W	Y	-0.3620
22	Y	Y	-0.5959
23	F	Y	-0.5568
24	D	Y	-0.8132
25	L	Y	0.2149
26	S	Y	-0.6575
27	K	Y	-1.9770
28	G	Y	-1.4569
29	K	Y	-1.7451
30	C	Y	0.0000
31	V	Y	-0.7676
32	R	Y	-0.8416
33	F	Y	0.5789
34	I	Y	2.0097
35	Y	Y	1.7833
36	G	Y	0.4897
37	G	Y	0.0308
38	C	Y	-0.1901
39	G	Y	-1.4581
40	G	Y	-1.2468
41	N	Y	-2.5237
42	R	Y	-3.0324
43	N	Y	-2.3512
44	N	Y	-2.0524
45	F	Y	-1.2658
46	E	Y	-1.1324
47	S	Y	-0.7500
48	E	Y	-1.0474
49	D	Y	-1.0085
50	Y	Y	1.0026
51	C	Y	0.0000
52	M	Y	0.5860
53	A	Y	1.2506
54	V	Y	2.3854
55	C	Y	1.4578