Project name: 58b9f65794bcc5f [mutate: VR26A, LK105A]

Chain sequence(s)	A: MKKLTIILHRNGETYTFETELDERSVTESPDGRITLEVFLHEGTLSVLLRNAVQADEGEYEVIVDGLTNRNEGKVKDGVIELTLSKEVLESILKNPETTIEIRQL
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	No
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	LK105A,VR26A
Energy difference between WT (input) and mutated protein (by FoldX)	1.38826 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 minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:00:42)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:52)

• Minimal score value: -3.6895
• Maximal score value: 0.0
• Average score: -1.4851
• Total score value: -155.9389

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
1	M	A	-0.2237
2	K	A	-1.7860
3	K	A	-2.8793
4	L	A	0.0000
5	T	A	-1.5054
6	I	A	0.0000
7	I	A	-0.3317
8	L	A	0.0000
9	H	A	-1.7796
10	R	A	0.0000
11	N	A	-2.2432
12	G	A	-1.7646
13	E	A	-1.6391
14	T	A	-0.9850
15	Y	A	0.0000
16	T	A	-0.6598
17	F	A	0.0000
18	E	A	-2.6671
19	T	A	-2.6131
20	E	A	-3.3146
21	L	A	-2.1657
22	D	A	-3.5959
23	E	A	-3.6895
24	R	A	-3.4785
25	S	A	-2.6689
26	R	A	-3.0525	mutated: VR26A
27	T	A	-2.3796
28	E	A	-3.2321
29	S	A	0.0000
30	P	A	-1.9345
31	D	A	-2.8201
32	G	A	-2.6456
33	R	A	-2.7364
34	I	A	0.0000
35	T	A	-2.0200
36	L	A	0.0000
37	E	A	0.0000
38	V	A	0.0000
39	F	A	-1.1818
40	L	A	-1.7525
41	H	A	-2.4609
42	E	A	-2.5263
43	G	A	-1.8337
44	T	A	-1.2178
45	L	A	0.0000
46	S	A	0.0000
47	V	A	0.0000
48	L	A	-0.5024
49	L	A	0.0000
50	R	A	-1.7431
51	N	A	-1.6891
52	A	A	0.0000
53	V	A	-0.0936
54	Q	A	-1.1566
55	A	A	-0.5693
56	D	A	0.0000
57	E	A	-2.6127
58	G	A	-2.6383
59	E	A	-3.6343
60	Y	A	0.0000
61	E	A	-2.5579
62	V	A	0.0000
63	I	A	-0.6656
64	V	A	0.0000
65	D	A	-1.8697
66	G	A	-0.9327
67	L	A	-0.4054
68	T	A	-0.8197
69	N	A	-1.3907
70	R	A	-3.0461
71	N	A	-2.7426
72	E	A	-3.5301
73	G	A	0.0000
74	K	A	-3.2590
75	V	A	-2.3379
76	K	A	-2.5202
77	D	A	-2.5079
78	G	A	-1.7426
79	V	A	-1.4514
80	I	A	0.0000
81	E	A	-1.5034
82	L	A	0.0000
83	T	A	-0.8874
84	L	A	0.0000
85	S	A	-1.9653
86	K	A	-3.1256
87	E	A	-3.0904
88	V	A	0.0000
89	L	A	0.0000
90	E	A	-3.0044
91	S	A	-2.2635
92	I	A	0.0000
93	L	A	-1.2229
94	K	A	-2.2995
95	N	A	-2.3982
96	P	A	-1.9027
97	E	A	-2.7672
98	T	A	0.0000
99	T	A	-1.1911
100	I	A	0.0000
101	E	A	-1.0582
102	I	A	0.0000
103	R	A	-2.8442
104	Q	A	-3.0761
105	K	A	-3.1354	mutated: LK105A