Project name: query_structure

Chain sequence(s)	A: VGINVKCKHSRQCLKPCKDAGMRFGKCTNGKCHCTPK
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]                                                (00:00:01)
[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 A 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                                          (00:01:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:18)

• Minimal score value: -3.2089
• Maximal score value: 1.5579
• Average score: -1.5248
• Total score value: -56.4184

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	1.5579
2	G	A	0.6270
3	I	A	0.0355
4	N	A	-0.9896
5	V	A	-0.5961
6	K	A	-2.5085
7	C	A	0.0000
8	K	A	-3.1247
9	H	A	-2.9470
10	S	A	-2.7101
11	R	A	-3.2089
12	Q	A	-3.1391
13	C	A	0.0000
14	L	A	-2.1571
15	K	A	-3.0837
16	P	A	-2.0347
17	C	A	0.0000
18	K	A	-2.8339
19	D	A	-3.0764
20	A	A	-1.7492
21	G	A	-1.8539
22	M	A	-1.7240
23	R	A	-2.3309
24	F	A	-0.3760
25	G	A	-1.2186
26	K	A	-1.9853
27	C	A	-2.2959
28	T	A	-1.6567
29	N	A	-2.0102
30	G	A	-2.0224
31	K	A	-2.4887
32	C	A	0.0000
33	H	A	-0.6926
34	C	A	0.0000
35	T	A	-0.4786
36	P	A	-1.1547
37	K	A	-2.1913