Project name: mehdi_b_mav_dms [mutate: VP33A]

Chain sequence(s)	A: EVQLVESGGGLVQPGGSLRLSCAASGRTFSSYVMGWLRQAPGKEREFVAAINWGGGSTYYADSVKGRFTISRDNSKNTLYLQMNSLRPEDTAVYYCNAVSIGAGNDYWGQGTLVTVSS
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	VP33A
Energy difference between WT (input) and mutated protein (by FoldX)	0.947123 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:08)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:08)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:09)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:09)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:09)
[INFO]       FoldX:    Building mutant model                                                       (00:00:45)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:50)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:20)

• Minimal score value: -3.8429
• Maximal score value: 1.659
• Average score: -0.7363
• Total score value: -86.8857

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	E	A	-2.5096
2	V	A	-1.7544
3	Q	A	-1.6340
4	L	A	0.0000
5	V	A	0.9385
6	E	A	0.0000
7	S	A	-0.1964
8	G	A	-0.6372
9	G	A	0.1009
10	G	A	0.6664
11	L	A	1.3144
12	V	A	0.0000
13	Q	A	-1.5382
14	P	A	-1.8585
15	G	A	-1.5712
16	G	A	-1.0281
17	S	A	-1.3187
18	L	A	-0.9268
19	R	A	-2.1179
20	L	A	0.0000
21	S	A	-0.3728
22	C	A	0.0000
23	A	A	-0.0965
24	A	A	0.0000
25	S	A	-1.6825
26	G	A	-2.3037
27	R	A	-2.6171
28	T	A	-1.4419
29	F	A	0.0000
30	S	A	-0.9726
31	S	A	0.2130
32	Y	A	0.3581
33	P	A	0.3442	mutated: VP33A
34	M	A	0.0000
35	G	A	0.0000
36	W	A	0.0000
37	L	A	-0.3943
38	R	A	-1.2143
39	Q	A	-2.0233
40	A	A	-1.8987
41	P	A	-1.4701
42	G	A	-1.9907
43	K	A	-3.5291
44	E	A	-3.8429
45	R	A	-3.3000
46	E	A	-2.7607
47	F	A	-0.6311
48	V	A	0.0000
49	A	A	0.0000
50	A	A	0.4795
51	I	A	0.0000
52	N	A	-0.1268
53	W	A	0.3610
54	G	A	-0.7860
55	G	A	-1.0967
56	G	A	-0.7901
57	S	A	-0.3064
58	T	A	0.2207
59	Y	A	0.6080
60	Y	A	-0.3111
61	A	A	-1.1894
62	D	A	-2.3292
63	S	A	-1.7121
64	V	A	0.0000
65	K	A	-2.5401
66	G	A	-1.8228
67	R	A	-1.6291
68	F	A	0.0000
69	T	A	-0.7716
70	I	A	0.0000
71	S	A	-0.5658
72	R	A	-1.2449
73	D	A	-1.8620
74	N	A	-2.4650
75	S	A	-1.9255
76	K	A	-2.4924
77	N	A	-2.1616
78	T	A	0.0000
79	L	A	0.0000
80	Y	A	-0.5387
81	L	A	0.0000
82	Q	A	-1.2722
83	M	A	0.0000
84	N	A	-1.5086
85	S	A	-1.4186
86	L	A	0.0000
87	R	A	-3.0223
88	P	A	-2.2406
89	E	A	-2.5454
90	D	A	0.0000
91	T	A	-0.6172
92	A	A	0.0000
93	V	A	0.4664
94	Y	A	0.0000
95	Y	A	0.0766
96	C	A	0.0000
97	N	A	-0.1025
98	A	A	0.0000
99	V	A	0.1970
100	S	A	0.4942
101	I	A	1.5887
102	G	A	0.3342
103	A	A	-0.2578
104	G	A	-0.8234
105	N	A	-1.3102
106	D	A	-1.5885
107	Y	A	-0.7541
108	W	A	-0.0068
109	G	A	-0.0631
110	Q	A	-0.8455
111	G	A	0.0000
112	T	A	0.5821
113	L	A	1.6590
114	V	A	0.0000
115	T	A	0.2047
116	V	A	0.0000
117	S	A	-0.8955
118	S	A	-0.5204