Project name: GP41 Intein [mutate: VK22A, LI36A, MI90A, LM91A]

Chain sequence(s)	A: SGGALDLKTQVQTPQGMKEISNIQVGDLVLSNTGYNEVLNVFPKSKKKSYKITLEDGKEIICSEEHLFPTQTGEMNISGGLKEGMCLYVKEMMLKKILKIEELDERELIDIEVSGNHLFYANDILTHN
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	VK22A,LM91A,LI36A,MI90A
Energy difference between WT (input) and mutated protein (by FoldX)	1.32154 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

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                                                       (00:00:42)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:15)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:07)

• Minimal score value: -3.8259
• Maximal score value: 1.2347
• Average score: -1.0587
• Total score value: -135.5129

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
-2	S	A	-0.5639
-1	G	A	-0.6336
0	G	A	0.0000
1	A	A	0.0000
2	L	A	0.0000
3	D	A	0.0000
4	L	A	-1.5722
5	K	A	-2.3330
6	T	A	0.0000
7	Q	A	-1.9023
8	V	A	0.0000
9	Q	A	-0.7072
10	T	A	0.0000
11	P	A	-0.7267
12	Q	A	-1.3711
13	G	A	-0.7618
14	M	A	-0.4767
15	K	A	-1.6299
16	E	A	-2.3450
17	I	A	0.0000
18	S	A	-1.7329
19	N	A	-2.1849
20	I	A	0.0000
21	Q	A	-2.5209
22	K	A	-2.6522	mutated: VK22A
23	G	A	-1.9292
24	D	A	-1.8628
25	L	A	-0.8124
26	V	A	0.0000
27	L	A	-0.0203
28	S	A	0.0000
29	N	A	-0.9324
30	T	A	-0.4327
31	G	A	-0.2354
32	Y	A	0.0658
33	N	A	0.0000
34	E	A	-1.7898
35	V	A	0.0000
36	I	A	-0.7926	mutated: LI36A
37	N	A	-1.0802
38	V	A	-0.6324
39	F	A	-0.2788
40	P	A	-0.9468
41	K	A	-2.2626
42	S	A	-2.4655
43	K	A	-3.6433
44	K	A	-2.8856
45	K	A	-2.7284
46	S	A	0.0000
47	Y	A	-1.9133
48	K	A	-1.7526
49	I	A	0.0000
50	T	A	-2.1306
51	L	A	0.0000
52	E	A	-2.4920
53	D	A	-2.1647
54	G	A	-1.8038
55	K	A	-2.1344
56	E	A	-2.1987
57	I	A	0.0000
58	I	A	-0.7364
59	C	A	0.0000
60	S	A	0.0000
61	E	A	-1.0313
62	E	A	-0.9327
63	H	A	0.0000
64	L	A	-0.5939
65	F	A	0.0000
66	P	A	-1.0151
67	T	A	0.0000
68	Q	A	-1.4510
69	T	A	-1.0815
70	G	A	-1.4194
71	E	A	-2.0644
72	M	A	-1.3164
73	N	A	-1.0376
74	I	A	-0.6395
75	S	A	-0.8391
76	G	A	-1.1063
77	G	A	-1.0533
78	L	A	0.0000
79	K	A	-2.8189
80	E	A	-2.9875
81	G	A	-2.0182
82	M	A	-1.3067
83	C	A	-0.9090
84	L	A	0.0000
85	Y	A	-0.0790
86	V	A	0.0000
87	K	A	-1.6607
88	E	A	-1.7584
89	M	A	0.0838
90	I	A	1.2347	mutated: MI90A
91	M	A	0.2826	mutated: LM91A
92	K	A	-0.6873
93	K	A	-2.1716
94	I	A	0.0000
95	L	A	-1.7003
96	K	A	-2.9582
97	I	A	-2.4365
98	E	A	-2.9116
99	E	A	-3.1076
100	L	A	-2.1541
101	D	A	-3.3468
102	E	A	-3.8259
103	R	A	-3.1153
104	E	A	-3.1851
105	L	A	0.0000
106	I	A	0.0000
107	D	A	0.0000
108	I	A	0.0000
109	E	A	-1.0385
110	V	A	0.0000
111	S	A	-0.8996
112	G	A	-1.0645
113	N	A	-1.0037
114	H	A	-1.2486
115	L	A	0.0000
116	F	A	0.0000
117	Y	A	0.0000
118	A	A	0.0000
119	N	A	-1.5733
120	D	A	-1.8175
121	I	A	0.0000
122	L	A	0.0000
123	T	A	0.0000
124	H	A	-0.6419
125	N	A	0.0000