Project name: initial [mutate: VR11A] [mutate: RV11A] [mutate: KV22A]

Chain sequence(s)	A: GIPEFKQKALVAKVSQREEMVKKCLGELTEVCKSLGKVFGVHYFNIFNTVTLKKLAESLSSDPEVLLQIDGVTEDKLEKYGAEVISVLQKYSEWTSPAEDS
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	KV22A
Energy difference between WT (input) and mutated protein (by FoldX)	0.719076 kcal/mol

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]       FoldX:    Building mutant model                                                       (00:00:54)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:34)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:28)

• Minimal score value: -3.7519
• Maximal score value: 2.0143
• Average score: -1.0114
• Total score value: -102.1545

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	0.2545
2	I	A	1.4476
3	P	A	0.1755
4	E	A	-1.4046
5	F	A	-0.2795
6	K	A	-1.8805
7	Q	A	-2.2546
8	K	A	-2.2416
9	A	A	-0.4279
10	L	A	1.1071
11	V	A	2.0143
12	A	A	0.5451
13	K	A	-0.7570
14	V	A	0.0232
15	S	A	-1.4334
16	Q	A	-1.9529
17	R	A	-2.5115
18	E	A	-3.1877
19	E	A	-2.7704
20	M	A	0.0000
21	V	A	-1.6670
22	V	A	-0.4713	mutated: KV22A
23	K	A	-1.4161
24	C	A	0.0000
25	L	A	-0.6119
26	G	A	-1.0277
27	E	A	-1.4332
28	L	A	0.0000
29	T	A	-1.4367
30	E	A	-2.5609
31	V	A	0.0000
32	C	A	0.0000
33	K	A	-2.0475
34	S	A	-1.4140
35	L	A	0.0000
36	G	A	0.0000
37	K	A	-1.0638
38	V	A	1.1137
39	F	A	0.9664
40	G	A	0.1547
41	V	A	0.1577
42	H	A	-0.5016
43	Y	A	-0.4919
44	F	A	1.0490
45	N	A	0.0461
46	I	A	0.0000
47	F	A	0.0000
48	N	A	-1.2204
49	T	A	-0.7085
50	V	A	-1.0588
51	T	A	0.0000
52	L	A	0.0000
53	K	A	-1.6817
54	K	A	-2.2735
55	L	A	0.0000
56	A	A	0.0000
57	E	A	-2.4006
58	S	A	-1.3936
59	L	A	0.0000
60	S	A	-0.9548
61	S	A	-1.1168
62	D	A	-1.0834
63	P	A	-1.6451
64	E	A	-2.1520
65	V	A	-0.9293
66	L	A	0.0000
67	L	A	-2.0214
68	Q	A	-2.0763
69	I	A	0.0000
70	D	A	-2.5863
71	G	A	-1.7486
72	V	A	0.0000
73	T	A	-2.6532
74	E	A	-3.7519
75	D	A	-3.7406
76	K	A	-2.7388
77	L	A	-2.8507
78	E	A	-3.6579
79	K	A	-2.9622
80	Y	A	0.0000
81	G	A	0.0000
82	A	A	-1.0955
83	E	A	-1.2785
84	V	A	0.0000
85	I	A	-0.5316
86	S	A	-0.6820
87	V	A	-0.8356
88	L	A	0.0000
89	Q	A	-1.8200
90	K	A	-1.6145
91	Y	A	0.0000
92	S	A	-1.3848
93	E	A	-2.5032
94	W	A	-0.7390
95	T	A	-0.6508
96	S	A	-0.7604
97	P	A	-1.0806
98	A	A	-1.9341
99	E	A	-3.1603
100	D	A	-2.9997
101	S	A	-1.4872