Project name: query_structure

Chain sequence(s)	A: GPYCQKWMQTCDSERKCCEGMVCRLWCKKKLL
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                                          (00:00:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:24)

• Minimal score value: -3.2656
• Maximal score value: 1.7786
• Average score: -0.851
• Total score value: -27.2329

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	G	A	-0.3286
2	P	A	0.1304
3	Y	A	1.1013
4	C	A	0.1390
5	Q	A	-1.0096
6	K	A	-0.9877
7	W	A	0.8779
8	M	A	0.8018
9	Q	A	0.0342
10	T	A	-0.0436
11	C	A	-1.1924
12	D	A	-2.7818
13	S	A	-2.2360
14	E	A	-3.2656
15	R	A	-3.0590
16	K	A	-2.9612
17	C	A	-1.7751
18	C	A	-1.4002
19	E	A	-2.4442
20	G	A	-1.5803
21	M	A	-1.2500
22	V	A	-0.5241
23	C	A	-0.7713
24	R	A	-0.8831
25	L	A	0.7247
26	W	A	0.3687
27	C	A	0.0000
28	K	A	-1.8750
29	K	A	-2.3993
30	K	A	-1.4652
31	L	A	1.0438
32	L	A	1.7786