Project name: GP41 Intein [mutate: VN22A, MK90A]

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	VN22A,MK90A
Energy difference between WT (input) and mutated protein (by FoldX)	0.377637 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                                                       (00:00:51)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:20)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:10)

• Minimal score value: -3.8259
• Maximal score value: 0.0413
• Average score: -1.1396
• Total score value: -145.8696

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	-0.5499
-1	G	A	-0.6279
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	-2.3333
6	T	A	0.0000
7	Q	A	-1.9292
8	V	A	0.0000
9	Q	A	-0.7727
10	T	A	0.0000
11	P	A	-0.7406
12	Q	A	-1.3792
13	G	A	-0.7766
14	M	A	-0.5030
15	K	A	-1.6435
16	E	A	-2.3523
17	I	A	0.0000
18	S	A	-1.7326
19	N	A	-2.1849
20	I	A	0.0000
21	Q	A	-2.3581
22	N	A	-2.3025	mutated: VN22A
23	G	A	-1.7424
24	D	A	-1.7650
25	L	A	-0.7808
26	V	A	0.0000
27	L	A	-0.0982
28	S	A	0.0000
29	N	A	-0.9688
30	T	A	-0.4298
31	G	A	-0.2452
32	Y	A	0.0413
33	N	A	0.0000
34	E	A	-1.7936
35	V	A	0.0000
36	L	A	-0.8126
37	N	A	-1.2230
38	V	A	-0.6467
39	F	A	-0.3069
40	P	A	-0.9779
41	K	A	-2.2622
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	-2.1260
51	L	A	0.0000
52	E	A	-2.4492
53	D	A	-2.1507
54	G	A	-1.7968
55	K	A	-2.1485
56	E	A	-2.2116
57	I	A	0.0000
58	I	A	-0.7366
59	C	A	0.0000
60	S	A	0.0000
61	E	A	-1.0313
62	E	A	-0.9328
63	H	A	0.0000
64	L	A	-0.5941
65	F	A	0.0000
66	P	A	-1.0162
67	T	A	0.0000
68	Q	A	-1.4174
69	T	A	-1.0832
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	-2.8217
80	E	A	-2.9912
81	G	A	-2.0185
82	M	A	-1.2784
83	C	A	-1.2270
84	L	A	0.0000
85	Y	A	-1.1700
86	V	A	0.0000
87	K	A	-2.7513
88	E	A	-2.9072
89	M	A	-1.5353
90	K	A	-2.0562	mutated: MK90A
91	L	A	-1.0804
92	K	A	-1.3480
93	K	A	-2.1010
94	I	A	0.0000
95	L	A	-1.6964
96	K	A	-2.9580
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	-1.0400
110	V	A	0.0000
111	S	A	-0.9272
112	G	A	-1.0605
113	N	A	-0.9876
114	H	A	-1.2165
115	L	A	0.0000
116	F	A	0.0000
117	Y	A	0.0000
118	A	A	0.0000
119	N	A	-1.6572
120	D	A	-1.9997
121	I	A	0.0000
122	L	A	0.0000
123	T	A	0.0000
124	H	A	-0.6280
125	N	A	0.0000