Project name: 3772bbf79eab538

Chain sequence(s)	A: MSHHHHHHSGPTYEWPEEEKLEEAKKTLSEEEKEILEKAEEIKEKKGYWEGMREHRPVVFTKEEYEIMDKASDIYFDIMEKLHKPNS
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

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]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:22)

• Minimal score value: -5.0511
• Maximal score value: 1.63
• Average score: -2.0887
• Total score value: -181.7186

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	M	A	0.5509
2	S	A	-0.6205
3	H	A	-1.7481
4	H	A	-2.3489
5	H	A	-2.7558
6	H	A	-2.7939
7	H	A	-2.5704
8	H	A	-2.2503
9	S	A	-1.5012
10	G	A	-0.9843
11	P	A	-0.5950
12	T	A	-0.1129
13	Y	A	0.5486
14	E	A	-0.9842
15	W	A	-0.2196
16	P	A	-1.9089
17	E	A	-3.9319
18	E	A	-4.5154
19	E	A	-5.0511
20	K	A	-4.4335
21	L	A	-3.6451
22	E	A	-4.9526
23	E	A	-4.4987
24	A	A	0.0000
25	K	A	-2.8438
26	K	A	-3.1675
27	T	A	-1.8616
28	L	A	-1.9688
29	S	A	-2.4022
30	E	A	-3.7498
31	E	A	-3.8983
32	E	A	-3.2840
33	K	A	-3.8176
34	E	A	-4.1864
35	I	A	-3.3935
36	L	A	0.0000
37	E	A	-4.1682
38	K	A	-3.5671
39	A	A	0.0000
40	E	A	-4.4645
41	E	A	-4.7692
42	I	A	0.0000
43	K	A	-2.9080
44	E	A	-4.2277
45	K	A	-3.6124
46	K	A	-2.1410
47	G	A	-1.8424
48	Y	A	-1.3469
49	W	A	-1.5216
50	E	A	-3.1042
51	G	A	-2.3702
52	M	A	-2.0087
53	R	A	-3.5083
54	E	A	-4.0321
55	H	A	-3.3534
56	R	A	-3.1628
57	P	A	-1.0225
58	V	A	0.3500
59	V	A	1.6300
60	F	A	0.4585
61	T	A	-0.8032
62	K	A	-2.3157
63	E	A	-2.8199
64	E	A	0.0000
65	Y	A	-0.8224
66	E	A	-2.6835
67	I	A	-1.9982
68	M	A	-1.9234
69	D	A	-2.3161
70	K	A	-2.1633
71	A	A	0.0000
72	S	A	-1.4208
73	D	A	-2.1556
74	I	A	0.0000
75	Y	A	-0.4765
76	F	A	0.0893
77	D	A	-1.8490
78	I	A	0.0000
79	M	A	-0.7228
80	E	A	-2.1099
81	K	A	-2.3889
82	L	A	-1.8425
83	H	A	-2.1933
84	K	A	-2.8837
85	P	A	-2.0767
86	N	A	-2.0632
87	S	A	-1.1903