Project name: SIVmac239 [mutate: AR112A]

Chain sequence(s)	A: MSDPRERIPPGNSGEETIGEAFEWLNRTVEEINREAVNHLPRELIFQVWQRSWEYWHDEQGMSPSYVKYRYLCLIQKALFMHCKKGCRCLGEGHGAGGWRPGPPPPPPPGLA
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	AR112A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.840371 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                                                       (00:00:32)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:35)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:05)

• Minimal score value: -3.9626
• Maximal score value: 0.9624
• Average score: -1.231
• Total score value: -137.8669

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	0.7745
2	S	A	-1.0680
3	D	A	-2.1532
4	P	A	-2.1983
5	R	A	-3.2615
6	E	A	-3.2868
7	R	A	-2.4806
8	I	A	-0.1630
9	P	A	-0.8174
10	P	A	-0.7281
11	G	A	-1.2292
12	N	A	-1.4582
13	S	A	-0.8245
14	G	A	-1.9185
15	E	A	-2.5324
16	E	A	-2.7393
17	T	A	-1.6703
18	I	A	0.0699
19	G	A	-1.1341
20	E	A	-2.0067
21	A	A	-0.3969
22	F	A	0.4739
23	E	A	-1.6960
24	W	A	-0.6255
25	L	A	0.0000
26	N	A	-1.9561
27	R	A	-3.0052
28	T	A	-2.0678
29	V	A	-1.9953
30	E	A	-3.7415
31	E	A	-3.9626
32	I	A	-2.5615
33	N	A	-2.8788
34	R	A	-3.4549
35	E	A	-2.7539
36	A	A	0.0000
37	V	A	-1.4445
38	N	A	-1.6514
39	H	A	-1.1371
40	L	A	0.0000
41	P	A	-1.0875
42	R	A	-2.0155
43	E	A	-1.2681
44	L	A	-0.3101
45	I	A	0.0000
46	F	A	-0.6626
47	Q	A	-1.6752
48	V	A	0.0000
49	W	A	-0.8705
50	Q	A	-1.9053
51	R	A	-2.8109
52	S	A	0.0000
53	W	A	-2.1476
54	E	A	-3.3033
55	Y	A	-2.0157
56	W	A	-1.6595
57	H	A	-2.2562
58	D	A	-3.5988
59	E	A	-3.3005
60	Q	A	-2.3520
61	G	A	-1.8733
62	M	A	-0.6168
63	S	A	-0.2906
64	P	A	-0.2952
65	S	A	0.1982
66	Y	A	0.6196
67	V	A	0.0000
68	K	A	0.3009
69	Y	A	0.9624
70	R	A	0.0650
71	Y	A	0.0000
72	L	A	0.0004
73	C	A	0.0841
74	L	A	0.3450
75	I	A	0.0000
76	Q	A	-0.9705
77	K	A	-1.0244
78	A	A	-0.3433
79	L	A	0.0000
80	F	A	0.5625
81	M	A	-0.4015
82	H	A	-0.8147
83	C	A	-0.6929
84	K	A	-1.7452
85	K	A	-2.3333
86	G	A	-1.7484
87	C	A	-1.0623
88	R	A	-2.2621
89	C	A	-1.2331
90	L	A	0.0295
91	G	A	-1.3506
92	E	A	-2.6108
93	G	A	-2.1457
94	H	A	-2.3558
95	G	A	-1.4674
96	A	A	-1.3522
97	G	A	-1.2766
98	G	A	-0.9505
99	W	A	-0.1188
100	R	A	-1.8021
101	P	A	-1.4215
102	G	A	-1.2011
103	P	A	-0.9629
104	P	A	-1.0374
105	P	A	-0.9806
106	P	A	-0.6512
107	P	A	-0.5413
108	P	A	-0.2745
109	P	A	-0.4944
110	G	A	-0.4066
111	L	A	0.3086
112	R	A	-1.3134	mutated: AR112A