Project name: query_structure

Chain sequence(s)	A: KKKCIAKDYGRCKWGGTPCCRGRGCICSIMGTNCECKPRLIMEGLGLA
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                                          (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:37)

• Minimal score value: -3.2201
• Maximal score value: 2.35
• Average score: -0.7163
• Total score value: -34.3809

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	K	A	-3.0135
2	K	A	-3.2201
3	K	A	-2.8121
4	C	A	-1.8822
5	I	A	-1.5168
6	A	A	-1.8746
7	K	A	-2.5562
8	D	A	-2.4593
9	Y	A	-0.6816
10	G	A	0.0000
11	R	A	-2.6001
12	C	A	0.0000
13	K	A	-1.9868
14	W	A	0.0310
15	G	A	-0.7213
16	G	A	-1.2086
17	T	A	-1.1456
18	P	A	-1.3290
19	C	A	-1.8696
20	C	A	-2.0525
21	R	A	-2.7541
22	G	A	-1.6465
23	R	A	-1.7275
24	G	A	-0.6428
25	C	A	-0.4233
26	I	A	0.4891
27	C	A	0.3752
28	S	A	0.9011
29	I	A	2.3500
30	M	A	1.5830
31	G	A	0.3443
32	T	A	-0.3818
33	N	A	-1.4685
34	C	A	-0.8763
35	E	A	-1.6280
36	C	A	0.0000
37	K	A	-1.3393
38	P	A	-1.4796
39	R	A	-1.4220
40	L	A	0.6329
41	I	A	1.8878
42	M	A	1.2283
43	E	A	-0.1666
44	G	A	0.4463
45	L	A	1.3697
46	G	A	0.6266
47	L	A	1.3858
48	A	A	0.8542