Project name: query_structure

Chain sequence(s)	A: PWCQPGYAYNPVLGICTITLSRIEHPGNYDY
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                                          (00:00:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:10)

• Minimal score value: -2.016
• Maximal score value: 2.9878
• Average score: 0.6951
• Total score value: 21.5468

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	P	A	0.9422
2	W	A	1.5748
3	C	A	1.2024
4	Q	A	-0.1090
5	P	A	-0.4831
6	G	A	0.3442
7	Y	A	1.3678
8	A	A	1.6677
9	Y	A	2.5368
10	N	A	2.1207
11	P	A	1.5480
12	V	A	2.6773
13	L	A	2.7832
14	G	A	1.8039
15	I	A	2.9878
16	C	A	2.3871
17	T	A	1.8846
18	I	A	1.9088
19	T	A	1.5340
20	L	A	1.5128
21	S	A	-0.1463
22	R	A	-0.7193
23	I	A	0.6964
24	E	A	-1.5601
25	H	A	-2.0067
26	P	A	-1.7745
27	G	A	-1.7439
28	N	A	-2.0160
29	Y	A	-0.6697
30	D	A	-1.2686
31	Y	A	0.5635