Project name: query_structure

Chain sequence(s)	A: CKRKGSSCRRTSYDCCTGSCRNGKC
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                                          (00:00:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:20)

• Minimal score value: -4.1914
• Maximal score value: 0.538
• Average score: -2.0358
• Total score value: -50.8951

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	0.2983
2	K	A	-1.8037
3	R	A	-3.0434
4	K	A	-3.1767
5	G	A	-2.2831
6	S	A	-2.0298
7	S	A	-2.7268
8	C	A	0.0000
9	R	A	-3.6238
10	R	A	-3.7788
11	T	A	-1.4542
12	S	A	-0.7036
13	Y	A	0.5380
14	D	A	-0.6824
15	C	A	-0.8579
16	C	A	0.1155
17	T	A	-0.7221
18	G	A	-1.6273
19	S	A	-1.8470
20	C	A	-3.1865
21	R	A	-3.9412
22	N	A	-3.4491
23	G	A	-3.4126
24	K	A	-4.1914
25	C	A	-3.3055