Project name: query_structure

Chain sequence(s)	A: GIINTLQKYYCRVRGGRCAVLSCLPKEEQIGKCSTRGRKCCRRKK
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:40)

• Minimal score value: -4.7714
• Maximal score value: 2.4593
• Average score: -1.1708
• Total score value: -52.6868

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	0.8628
2	I	A	2.4593
3	I	A	2.2965
4	N	A	0.0516
5	T	A	-0.0771
6	L	A	-0.3766
7	Q	A	-2.0063
8	K	A	-2.0305
9	Y	A	-0.7364
10	Y	A	-0.6797
11	C	A	-1.8070
12	R	A	-1.7937
13	V	A	-0.3445
14	R	A	-1.7253
15	G	A	-2.0492
16	G	A	-2.2971
17	R	A	-1.9503
18	C	A	-0.3044
19	A	A	0.0000
20	V	A	2.2002
21	L	A	1.6819
22	S	A	0.6474
23	C	A	-0.4425
24	L	A	-0.8793
25	P	A	-1.6747
26	K	A	-3.2215
27	E	A	0.0000
28	E	A	-3.2746
29	Q	A	-2.7990
30	I	A	0.0000
31	G	A	0.0000
32	K	A	-3.2743
33	C	A	-1.9836
34	S	A	-1.4488
35	T	A	-2.0346
36	R	A	-2.5859
37	G	A	-1.4053
38	R	A	-1.2165
39	K	A	-1.9826
40	C	A	0.0000
41	C	A	0.0000
42	R	A	-4.0400
43	R	A	-4.7714
44	K	A	-4.3790
45	K	A	-3.2948