Project name: query_structure

Chain sequence(s)	A: DKLIGSCVWGAVNYTSDCNGECKRRGYKGGHCGSFANVNCWCET
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                                          (00:00:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:19)

• Minimal score value: -4.7262
• Maximal score value: 1.6462
• Average score: -0.9066
• Total score value: -39.8915

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	D	A	-2.7946
2	K	A	-1.5537
3	L	A	0.1166
4	I	A	-0.3753
5	G	A	0.0000
6	S	A	0.4735
7	C	A	0.0000
8	V	A	1.6462
9	W	A	1.4930
10	G	A	0.7132
11	A	A	1.0401
12	V	A	1.4583
13	N	A	0.0415
14	Y	A	0.6383
15	T	A	0.0000
16	S	A	-1.3192
17	D	A	-2.7948
18	C	A	0.0000
19	N	A	-3.6252
20	G	A	0.0000
21	E	A	-3.9975
22	C	A	0.0000
23	K	A	-4.7262
24	R	A	-4.4896
25	R	A	-4.0699
26	G	A	-2.9919
27	Y	A	-3.4260
28	K	A	-3.6185
29	G	A	-3.1421
30	G	A	0.0000
31	H	A	-1.7406
32	C	A	-0.5063
33	G	A	-0.4311
34	S	A	0.2695
35	F	A	1.6189
36	A	A	0.6310
37	N	A	-0.0638
38	V	A	1.0663
39	N	A	0.3441
40	C	A	0.0000
41	W	A	-0.7875
42	C	A	0.0000
43	E	A	-2.9518
44	T	A	-2.0364