Project name: 729303_mut [mutate: WG81A]

Chain sequence(s)	A: MQNIFLANAADVGGSFSKHWELFSEMEGENQMKLANRSSEVEYKNGQEYVMLESASNTHSYKLDVWRYKHVNFVEFSLVPWPSLDTGMQVAATMRMSAERGNVAKGYKLHG
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	WG81A
Energy difference between WT (input) and mutated protein (by FoldX)	0.657597 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:43)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:54)

• Minimal score value: -3.2696
• Maximal score value: 0.823
• Average score: -1.0521
• Total score value: -116.7839

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	-0.1396
2	Q	A	-1.1344
3	N	A	-1.0895
4	I	A	0.2440
5	F	A	0.8139
6	L	A	0.7878
7	A	A	0.4293
8	N	A	-0.4798
9	A	A	-0.6616
10	A	A	-1.4837
11	D	A	-1.5901
12	V	A	0.5840
13	G	A	-0.1172
14	G	A	-0.4519
15	S	A	-0.0854
16	F	A	0.5731
17	S	A	-0.5906
18	K	A	-1.7664
19	H	A	-0.7681
20	W	A	-0.6254
21	E	A	-2.0184
22	L	A	-0.9078
23	F	A	-0.9157
24	S	A	-1.8912
25	E	A	-2.4890
26	M	A	-2.1858
27	E	A	-3.0021
28	G	A	-2.7356
29	E	A	-3.1817
30	N	A	-3.2571
31	Q	A	-3.2696
32	M	A	-2.0614
33	K	A	-2.3487
34	L	A	-1.3926
35	A	A	-1.9686
36	N	A	-2.6162
37	R	A	-3.0429
38	S	A	-1.9329
39	S	A	-1.5103
40	E	A	-1.7439
41	V	A	-0.0858
42	E	A	-0.8771
43	Y	A	-0.4011
44	K	A	-1.6369
45	N	A	-2.0203
46	G	A	-1.4849
47	Q	A	-1.4043
48	E	A	-1.0253
49	Y	A	-0.2267
50	V	A	0.0311
51	M	A	-0.5707
52	L	A	-0.8493
53	E	A	-2.4358
54	S	A	-1.5546
55	A	A	-1.3053
56	S	A	-1.6738
57	N	A	-1.7077
58	T	A	-1.0015
59	H	A	-1.0970
60	S	A	-1.2364
61	Y	A	-0.5594
62	K	A	-0.8593
63	L	A	0.0522
64	D	A	0.0000
65	V	A	0.5326
66	W	A	-0.1201
67	R	A	-0.9321
68	Y	A	-0.9660
69	K	A	-2.2427
70	H	A	-1.5971
71	V	A	-0.5681
72	N	A	-1.2782
73	F	A	-0.8807
74	V	A	-0.0643
75	E	A	-0.6427
76	F	A	0.0932
77	S	A	0.2897
78	L	A	0.4800
79	V	A	0.8230
80	P	A	-0.1754
81	G	A	-0.5560	mutated: WG81A
82	P	A	-0.7169
83	S	A	-0.8006
84	L	A	-0.9353
85	D	A	-1.7744
86	T	A	-1.0144
87	G	A	-0.9108
88	M	A	-0.2639
89	Q	A	-0.6722
90	V	A	0.0000
91	A	A	0.1966
92	A	A	0.0172
93	T	A	-0.3255
94	M	A	-0.6199
95	R	A	-1.7533
96	M	A	-0.9963
97	S	A	-1.4584
98	A	A	-1.9270
99	E	A	-3.0036
100	R	A	-3.2345
101	G	A	-2.0726
102	N	A	-1.7924
103	V	A	-0.0141
104	A	A	-0.5524
105	K	A	-1.6467
106	G	A	-1.0006
107	Y	A	-0.7593
108	K	A	-1.9159
109	L	A	-0.9940
110	H	A	-1.2902
111	G	A	-0.7946