Project name: fbf25f5ef2aade2 [mutate: MP1A]

Chain sequence(s)	A: MTYKLILNGKTLKGETTTEAVDAATAEKVFKQYANDNGVDGEWTYDDATKTFTVTE
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	MP1A
Energy difference between WT (input) and mutated protein (by FoldX)	0.972728 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                                                       (00:00:21)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:33)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:53)

• Minimal score value: -3.5759
• Maximal score value: 0.8437
• Average score: -1.3913
• Total score value: -77.9102

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
1	P	A	-0.6937	mutated: MP1A
2	T	A	-1.1046
3	Y	A	0.0000
4	K	A	-1.2485
5	L	A	0.0000
6	I	A	-0.7026
7	L	A	0.0000
8	N	A	-2.6822
9	G	A	0.0000
10	K	A	-2.8258
11	T	A	-1.6348
12	L	A	-1.8740
13	K	A	-2.6248
14	G	A	-1.9404
15	E	A	-2.2472
16	T	A	-1.0101
17	T	A	-1.1103
18	T	A	-0.9956
19	E	A	-1.6461
20	A	A	-0.4997
21	V	A	0.8437
22	D	A	-0.5697
23	A	A	-1.1128
24	A	A	-0.4553
25	T	A	-0.5635
26	A	A	0.0000
27	E	A	-1.4451
28	K	A	-1.8801
29	V	A	-0.5484
30	F	A	0.0000
31	K	A	-2.5427
32	Q	A	-2.5985
33	Y	A	-1.5783
34	A	A	0.0000
35	N	A	-3.4276
36	D	A	-3.4835
37	N	A	-2.8029
38	G	A	-2.5450
39	V	A	0.0000
40	D	A	-3.5759
41	G	A	-3.1116
42	E	A	-2.6206
43	W	A	-1.1132
44	T	A	-0.6634
45	Y	A	-1.0614
46	D	A	-2.3838
47	D	A	-2.7113
48	A	A	-1.4898
49	T	A	-1.4618
50	K	A	-2.1689
51	T	A	0.0000
52	F	A	0.0000
53	T	A	-0.6210
54	V	A	0.0000
55	T	A	-2.4172
56	E	A	-2.9602