Project name: query_structure

Chain sequence(s)	A: CKGKGAKCSKLMYDCCTGSCRSGKC
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.                                          (00:00:23)

• Minimal score value: -4.0245
• Maximal score value: 1.5868
• Average score: -1.4228
• Total score value: -35.5712

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	C	A	0.0358
2	K	A	-1.5576
3	G	A	-1.9179
4	K	A	-2.9702
5	G	A	-2.7089
6	A	A	-2.5997
7	K	A	-3.3243
8	C	A	-2.2070
9	S	A	-0.6661
10	K	A	-1.1415
11	L	A	1.4292
12	M	A	1.5868
13	Y	A	0.7765
14	D	A	-0.3271
15	C	A	0.0000
16	C	A	-0.1042
17	T	A	-0.5113
18	G	A	-0.9041
19	S	A	-0.9824
20	C	A	-2.0896
21	R	A	-3.2743
22	S	A	-2.2870
23	G	A	-2.7313
24	K	A	-4.0245
25	C	A	-3.0705