Project name: query_structure

Chain sequence(s)	A: IPYCGQTGAECYSWCIKQDLSKDWCCDFVKDIRMNPPADKCP
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                                          (00:00:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:30)

• Minimal score value: -3.487
• Maximal score value: 1.7141
• Average score: -1.1567
• Total score value: -48.5805

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	I	A	1.7141
2	P	A	1.1919
3	Y	A	1.6455
4	C	A	0.9801
5	G	A	0.3500
6	Q	A	-0.9896
7	T	A	-1.1669
8	G	A	0.0000
9	A	A	-1.7373
10	E	A	-1.6608
11	C	A	0.0000
12	Y	A	0.0000
13	S	A	-0.5061
14	W	A	-0.0619
15	C	A	0.0000
16	I	A	-0.9373
17	K	A	-1.9157
18	Q	A	-1.7398
19	D	A	-2.0009
20	L	A	-0.3383
21	S	A	-1.3221
22	K	A	-2.4901
23	D	A	-2.5409
24	W	A	-1.4055
25	C	A	0.0000
26	C	A	-2.3864
27	D	A	-3.1005
28	F	A	-1.7140
29	V	A	0.0000
30	K	A	-3.4870
31	D	A	-3.2823
32	I	A	-1.7347
33	R	A	-2.6149
34	M	A	-2.0577
35	N	A	-2.2254
36	P	A	-2.2065
37	P	A	-1.4780
38	A	A	-1.2042
39	D	A	-2.0957
40	K	A	-1.6680
41	C	A	-1.5257
42	P	A	-0.8679