Project name: 12571baab935547 [mutate: VR22B]

Chain sequence(s)	B: KRKLSKDEQENYKKVLESKKDVEKALEEAGGKDVSKLTPYWQIVKEEVEMALKYFEEKLK
Selected Chain(s)	B
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	VR22B
Energy difference between WT (input) and mutated protein (by FoldX)	4.30497 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

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 B chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:51)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:57)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:09)

• Minimal score value: -4.7216
• Maximal score value: 1.5991
• Average score: -2.4437
• Total score value: -146.623

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	B	-3.9422
2	R	B	-4.2944
3	K	B	-3.4661
4	L	B	0.0000
5	S	B	-2.8210
6	K	B	-3.6797
7	D	B	-4.0225
8	E	B	-3.6798
9	Q	B	-4.0662
10	E	B	-4.1810
11	N	B	-3.6212
12	Y	B	-2.7614
13	K	B	-3.8338
14	K	B	-3.8468
15	V	B	0.0000
16	L	B	-2.6109
17	E	B	-4.0046
18	S	B	-3.6451
19	K	B	-3.9858
20	K	B	-4.4202
21	D	B	-4.3938
22	R	B	-3.9159	mutated: VR22B
23	E	B	-4.4434
24	K	B	-4.7216
25	A	B	0.0000
26	L	B	0.0000
27	E	B	-4.5805
28	E	B	-3.8995
29	A	B	-3.1238
30	G	B	-2.6535
31	G	B	-3.2143
32	K	B	-3.7860
33	D	B	-3.1510
34	V	B	-1.6138
35	S	B	-1.6179
36	K	B	-2.7590
37	L	B	0.0000
38	T	B	0.1307
39	P	B	0.5695
40	Y	B	1.5991
41	W	B	0.2946
42	Q	B	-0.0363
43	I	B	0.9472
44	V	B	-0.6212
45	K	B	-1.9486
46	E	B	-2.5746
47	E	B	-2.7652
48	V	B	0.0000
49	E	B	-2.4554
50	M	B	-1.4861
51	A	B	-1.2035
52	L	B	-1.6012
53	K	B	-1.6936
54	Y	B	-0.2839
55	F	B	-1.5509
56	E	B	-3.1241
57	E	B	-3.5363
58	K	B	-3.1148
59	L	B	-3.6156
60	K	B	-3.7961