Project name: 58b9f65794bcc5f [mutate: VR26A, LK105A] [mutate: KN105A]

Chain sequence(s)	A: MKKLTIILHRNGETYTFETELDERSRTESPDGRITLEVFLHEGTLSVLLRNAVQADEGEYEVIVDGLTNRNEGKVKDGVIELTLSKEVLESILKNPETTIEIRQK
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	KN105A
Energy difference between WT (input) and mutated protein (by FoldX)	0.876883 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 minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:00:36)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:48)

• Minimal score value: -3.7044
• Maximal score value: 0.0
• Average score: -1.4877
• Total score value: -156.2079

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	-0.2224
2	K	A	-1.7833
3	K	A	-2.8737
4	L	A	0.0000
5	T	A	-1.5046
6	I	A	0.0000
7	I	A	-0.3786
8	L	A	0.0000
9	H	A	-1.8629
10	R	A	0.0000
11	N	A	-2.2244
12	G	A	-1.7946
13	E	A	-1.6391
14	T	A	-1.0200
15	Y	A	0.0000
16	T	A	-0.6604
17	F	A	0.0000
18	E	A	-2.6663
19	T	A	-2.6116
20	E	A	-3.3156
21	L	A	-2.1703
22	D	A	-3.6055
23	E	A	-3.7044
24	R	A	-3.5072
25	S	A	-2.6833
26	R	A	-3.0596
27	T	A	-2.3796
28	E	A	-3.2325
29	S	A	0.0000
30	P	A	-1.9345
31	D	A	-2.8201
32	G	A	-2.6456
33	R	A	-2.7368
34	I	A	0.0000
35	T	A	-2.0217
36	L	A	0.0000
37	E	A	0.0000
38	V	A	0.0000
39	F	A	-1.2010
40	L	A	-1.7634
41	H	A	-2.4668
42	E	A	-2.5264
43	G	A	-1.8349
44	T	A	-1.2199
45	L	A	0.0000
46	S	A	0.0000
47	V	A	0.0000
48	L	A	-0.5119
49	L	A	0.0000
50	R	A	-1.7495
51	N	A	-1.6915
52	A	A	0.0000
53	V	A	-0.0922
54	Q	A	-1.1532
55	A	A	-0.5661
56	D	A	0.0000
57	E	A	-2.5186
58	G	A	-2.4460
59	E	A	-3.4076
60	Y	A	0.0000
61	E	A	-2.7900
62	V	A	0.0000
63	I	A	-0.7827
64	V	A	0.0000
65	D	A	-1.8710
66	G	A	-0.9342
67	L	A	-0.4071
68	T	A	-0.8840
69	N	A	-1.4678
70	R	A	-3.0958
71	N	A	-2.7519
72	E	A	-3.4911
73	G	A	0.0000
74	K	A	-3.2330
75	V	A	-2.3384
76	K	A	-2.5221
77	D	A	-2.5092
78	G	A	-1.7447
79	V	A	-1.4587
80	I	A	0.0000
81	E	A	-1.5175
82	L	A	0.0000
83	T	A	-0.8920
84	L	A	0.0000
85	S	A	-1.9664
86	K	A	-3.1282
87	E	A	-3.0934
88	V	A	0.0000
89	L	A	0.0000
90	E	A	-3.0131
91	S	A	-2.2677
92	I	A	0.0000
93	L	A	-1.2260
94	K	A	-2.3017
95	N	A	-2.3986
96	P	A	-1.9013
97	E	A	-2.7650
98	T	A	0.0000
99	T	A	-1.1915
100	I	A	0.0000
101	E	A	-1.1736
102	I	A	0.0000
103	R	A	-3.0824
104	Q	A	-3.0196
105	N	A	-2.7806	mutated: KN105A