Project name: query_structure

Chain sequence(s)	A: PQCVKKDELCIPYYLDCCEPLECKKVNWWDHKCIG
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                                          (00:00:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:45)

• Minimal score value: -3.2615
• Maximal score value: 2.0836
• Average score: -0.7563
• Total score value: -26.4718

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	-0.6830
2	Q	A	-0.9250
3	C	A	-0.1762
4	V	A	-1.1462
5	K	A	-2.6411
6	K	A	-3.2615
7	D	A	-2.8621
8	E	A	-1.8730
9	L	A	-0.5815
10	C	A	0.0000
11	I	A	0.4013
12	P	A	0.4329
13	Y	A	1.9980
14	Y	A	2.0836
15	L	A	1.3576
16	D	A	-1.1678
17	C	A	0.0000
18	C	A	-1.6997
19	E	A	-2.5472
20	P	A	-1.7326
21	L	A	-2.0900
22	E	A	-2.1149
23	C	A	-1.7965
24	K	A	-2.2778
25	K	A	-1.4547
26	V	A	0.1494
27	N	A	-0.2100
28	W	A	1.1522
29	W	A	1.2385
30	D	A	-0.0712
31	H	A	-0.9195
32	K	A	-1.8136
33	C	A	0.0000
34	I	A	-0.3318
35	G	A	-0.9084