Project name: initial [mutate: VR11A]

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	VR11A
Energy difference between WT (input) and mutated protein (by FoldX)	-1.36858 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                                                       (00:00:47)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:51)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:36)

• Minimal score value: -3.7588
• Maximal score value: 1.4476
• Average score: -1.2298
• Total score value: -124.2069

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	-1.9608
7	Q	A	-2.3757
8	K	A	-2.7659
9	A	A	-1.5790
10	L	A	-1.1521
11	R	A	-1.8443	mutated: VR11A
12	A	A	-1.3281
13	K	A	-1.6144
14	V	A	-0.1934
15	S	A	-1.1927
16	Q	A	-2.1489
17	R	A	-2.6553
18	E	A	-3.3766
19	E	A	-3.3484
20	M	A	0.0000
21	V	A	-3.0862
22	K	A	-3.6590
23	K	A	-2.9687
24	C	A	0.0000
25	L	A	-1.7350
26	G	A	-1.7697
27	E	A	-1.8796
28	L	A	0.0000
29	T	A	-1.4333
30	E	A	-2.5569
31	V	A	0.0000
32	C	A	0.0000
33	K	A	-2.0486
34	S	A	-1.4151
35	L	A	0.0000
36	G	A	0.0000
37	K	A	-1.0663
38	V	A	1.1103
39	F	A	0.9550
40	G	A	0.1503
41	V	A	0.1527
42	H	A	-0.5040
43	Y	A	-0.4926
44	F	A	1.0485
45	N	A	0.0446
46	I	A	0.0000
47	F	A	0.0000
48	N	A	-1.2199
49	T	A	-0.7037
50	V	A	-1.0577
51	T	A	0.0000
52	L	A	0.0000
53	K	A	-2.2251
54	K	A	-2.2650
55	L	A	0.0000
56	A	A	0.0000
57	E	A	-2.8996
58	S	A	-1.3917
59	L	A	0.0000
60	S	A	-0.9532
61	S	A	-1.1144
62	D	A	-1.0818
63	P	A	-1.6465
64	E	A	-2.1526
65	V	A	-0.9288
66	L	A	0.0000
67	L	A	-2.0218
68	Q	A	-2.0762
69	I	A	0.0000
70	D	A	-2.5856
71	G	A	-1.7486
72	V	A	0.0000
73	T	A	-2.6577
74	E	A	-3.7588
75	D	A	-3.7528
76	K	A	-2.7534
77	L	A	-2.8638
78	E	A	-3.6793
79	K	A	-3.0057
80	Y	A	0.0000
81	G	A	0.0000
82	A	A	-1.1062
83	E	A	-1.2852
84	V	A	0.0000
85	I	A	-0.5287
86	S	A	-0.6794
87	V	A	-0.8328
88	L	A	0.0000
89	Q	A	-1.8152
90	K	A	-1.6064
91	Y	A	0.0000
92	S	A	-1.3822
93	E	A	-2.5009
94	W	A	-0.7360
95	T	A	-0.6484
96	S	A	-0.7611
97	P	A	-1.6306
98	A	A	-2.0053
99	E	A	-3.1622
100	D	A	-2.9997
101	S	A	-1.4872