Project name: MS2 [mutate: VY8A]

Chain sequence(s)	A: ASNFTQFVLVDNGGTGDVTVAPSNFANGVAEWISSNSRSQAYKVTCSVRQSSAQNRKYTIKVEVPKVATQTVGGVELPVAARRSYLNMELTIPIFATNSDCELIVKAMQGLLKDGNPIPSAIAANSGIY
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	VY8A
Energy difference between WT (input) and mutated protein (by FoldX)	0.940378 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                                        (00:00:49)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:17)

• Minimal score value: -2.4547
• Maximal score value: 2.7428
• Average score: -0.294
• Total score value: -37.9245

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	A	A	-0.3097
2	S	A	-0.6618
3	N	A	-1.1694
4	F	A	-0.1428
5	T	A	-0.6570
6	Q	A	-0.5862
7	F	A	0.6590
8	Y	A	1.1507	mutated: VY8A
9	L	A	0.9025
10	V	A	-0.0528
11	D	A	-1.9921
12	N	A	-2.3385
13	G	A	-1.9111
14	G	A	-1.5260
15	T	A	-1.0903
16	G	A	-1.3955
17	D	A	-1.1771
18	V	A	0.0639
19	T	A	0.5343
20	V	A	0.0000
21	A	A	-0.2170
22	P	A	-0.2982
23	S	A	-0.3869
24	N	A	-0.3638
25	F	A	1.0488
26	A	A	0.0067
27	N	A	-0.9367
28	G	A	-0.3052
29	V	A	0.4761
30	A	A	0.0000
31	E	A	-0.0657
32	W	A	0.0000
33	I	A	-0.5190
34	S	A	0.0000
35	S	A	-1.1595
36	N	A	-1.9391
37	S	A	-1.6591
38	R	A	-2.1791
39	S	A	-1.0976
40	Q	A	-1.5904
41	A	A	-1.4289
42	Y	A	-0.2770
43	K	A	-0.5143
44	V	A	0.0000
45	T	A	-0.2575
46	C	A	0.6493
47	S	A	0.0000
48	V	A	0.3242
49	R	A	-1.6558
50	Q	A	-2.2077
51	S	A	-1.4726
52	S	A	-1.1893
53	A	A	-1.5028
54	Q	A	-1.3571
55	N	A	-1.4012
56	R	A	-1.3491
57	K	A	-1.2281
58	Y	A	-0.2060
59	T	A	-0.5474
60	I	A	-0.1871
61	K	A	-0.8126
62	V	A	0.3105
63	E	A	0.0815
64	V	A	0.4651
65	P	A	0.0000
66	K	A	-0.3368
67	V	A	1.3337
68	A	A	0.1056
69	T	A	-0.0803
70	Q	A	-0.2084
71	T	A	0.3618
72	V	A	1.3003
73	G	A	0.0408
74	G	A	-0.0396
75	V	A	1.1504
76	E	A	-0.3319
77	L	A	1.0190
78	P	A	0.6174
79	V	A	1.3240
80	A	A	0.1695
81	A	A	-0.6321
82	R	A	-1.7606
83	R	A	-0.9225
84	S	A	-0.0424
85	Y	A	0.8207
86	L	A	0.6981
87	N	A	-0.8314
88	M	A	-0.6713
89	E	A	-1.5585
90	L	A	-0.4107
91	T	A	-0.9375
92	I	A	0.0000
93	P	A	-0.3545
94	I	A	0.2551
95	F	A	1.4635
96	A	A	0.0668
97	T	A	-0.7518
98	N	A	-1.6828
99	S	A	-1.4526
100	D	A	-1.0178
101	C	A	-0.8293
102	E	A	-1.3448
103	L	A	0.2218
104	I	A	0.4286
105	V	A	0.8711
106	K	A	-0.5842
107	A	A	0.3784
108	M	A	0.5121
109	Q	A	-0.7381
110	G	A	-0.4439
111	L	A	1.1796
112	L	A	0.6394
113	K	A	-1.8439
114	D	A	-2.4547
115	G	A	-1.6640
116	N	A	-0.8642
117	P	A	0.4943
118	I	A	1.6185
119	P	A	0.6017
120	S	A	0.1114
121	A	A	0.0000
122	I	A	1.9952
123	A	A	0.4724
124	A	A	-0.0843
125	N	A	-0.6973
126	S	A	0.2202
127	G	A	0.9567
128	I	A	2.7428
129	Y	A	2.1263