Project name: query_structure

Chain sequence(s)	A: VKVCDTCGDAGREDLLAICSRCSDGAEHTYCMRVMLKKVPKGYWLCEECKFA
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                                          (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:38)

• Minimal score value: -3.7212
• Maximal score value: 1.6292
• Average score: -0.8481
• Total score value: -44.1009

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	V	A	1.6292
2	K	A	-0.4568
3	V	A	-0.5898
4	C	A	0.0000
5	D	A	-2.2411
6	T	A	-1.0439
7	C	A	-0.5826
8	G	A	-1.4480
9	D	A	-2.4869
10	A	A	-1.5564
11	G	A	-2.3156
12	R	A	-3.4421
13	E	A	-3.7212
14	D	A	-3.3471
15	L	A	-2.1940
16	L	A	-1.3045
17	A	A	0.0000
18	I	A	0.5377
19	C	A	0.0000
20	S	A	-0.4598
21	R	A	-2.0092
22	C	A	-1.4192
23	S	A	-1.3166
24	D	A	-2.3589
25	G	A	0.0000
26	A	A	0.0000
27	E	A	-0.7446
28	H	A	0.0000
29	T	A	0.0000
30	Y	A	0.5761
31	C	A	0.4670
32	M	A	0.1330
33	R	A	-0.6499
34	V	A	1.3804
35	M	A	1.1052
36	L	A	-0.0458
37	K	A	-1.7265
38	K	A	-2.4741
39	V	A	-1.3883
40	P	A	-1.0622
41	K	A	-1.8477
42	G	A	-0.5240
43	Y	A	0.7619
44	W	A	0.0000
45	L	A	-0.0466
46	C	A	0.0000
47	E	A	-2.1842
48	E	A	-2.3859
49	C	A	0.0000
50	K	A	-1.6119
51	F	A	0.4437
52	A	A	-0.1497