Project name: 7381b61bd751647 [mutate: VS3A]

Chain sequence(s)	A: MAVLVLLFCLVTFPSCVLSQVQLKQSGPGLVQPSQSLSITCTVSGFSLTSYGVHWVRQPPGKGLEWLGVIWSGGSTDYNAAFISRLSISKDNSKSQVFFKMNSLQADDTAIYYCAK
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	VS3A
Energy difference between WT (input) and mutated protein (by FoldX)	0.123006 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                                                       (00:00:21)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:23)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:41)

• Minimal score value: -2.4888
• Maximal score value: 5.4876
• Average score: 0.066
• Total score value: 7.6523

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	M	A	1.8225
2	A	A	1.7882
3	S	A	2.1347	mutated: VS3A
4	L	A	3.3783
5	V	A	4.5285
6	L	A	4.7122
7	L	A	4.8431
8	F	A	5.4876
9	C	A	4.7471
10	L	A	4.6723
11	V	A	4.2357
12	T	A	2.9276
13	F	A	3.0762
14	P	A	1.5618
15	S	A	1.6627
16	C	A	2.1839
17	V	A	2.5245
18	L	A	2.2414
19	S	A	0.6016
20	Q	A	-0.5363
21	V	A	-0.3188
22	Q	A	-1.6445
23	L	A	-1.2210
24	K	A	-2.1446
25	Q	A	-1.5311
26	S	A	-1.1676
27	G	A	-0.6348
28	P	A	-0.1513
29	G	A	0.1304
30	L	A	1.0764
31	V	A	-0.0679
32	Q	A	-1.3721
33	P	A	-1.7785
34	S	A	-1.6950
35	Q	A	-2.1041
36	S	A	-1.9456
37	L	A	0.0000
38	S	A	-1.0479
39	I	A	0.0000
40	T	A	-0.7862
41	C	A	0.0000
42	T	A	-1.3325
43	V	A	0.0000
44	S	A	-0.8419
45	G	A	-0.4408
46	F	A	-0.2131
47	S	A	-0.2798
48	L	A	0.0000
49	T	A	-0.3655
50	S	A	0.2164
51	Y	A	0.5320
52	G	A	-0.0677
53	V	A	0.0000
54	H	A	-0.4574
55	W	A	0.0000
56	V	A	0.9147
57	R	A	0.0000
58	Q	A	0.2417
59	P	A	0.0000
60	P	A	-1.0393
61	G	A	-1.5597
62	K	A	-2.0646
63	G	A	-0.8809
64	L	A	0.9646
65	E	A	-0.0287
66	W	A	0.5033
67	L	A	0.0000
68	G	A	0.0000
69	V	A	0.0000
70	I	A	0.0000
71	W	A	-0.0249
72	S	A	-0.0824
73	G	A	-0.4147
74	G	A	-0.7024
75	S	A	-0.6130
76	T	A	-0.7475
77	D	A	-0.9472
78	Y	A	0.0601
79	N	A	0.1153
80	A	A	0.4260
81	A	A	0.4321
82	F	A	0.0000
83	I	A	1.4009
84	S	A	0.2698
85	R	A	-0.6778
86	L	A	0.0000
87	S	A	-0.5959
88	I	A	0.0000
89	S	A	-0.6907
90	K	A	-1.1924
91	D	A	-1.8483
92	N	A	-2.3720
93	S	A	-1.8797
94	K	A	-2.4888
95	S	A	-1.7483
96	Q	A	-1.6067
97	V	A	0.0000
98	F	A	-0.3572
99	F	A	0.0000
100	K	A	-1.7763
101	M	A	0.0000
102	N	A	-2.3921
103	S	A	-1.7942
104	L	A	0.0000
105	Q	A	-2.3875
106	A	A	-1.6361
107	D	A	-2.2222
108	D	A	0.0000
109	T	A	-0.3343
110	A	A	0.4185
111	I	A	2.1810
112	Y	A	1.2735
113	Y	A	0.8430
114	C	A	0.0000
115	A	A	-0.8100
116	K	A	-1.4155