Project name: 2113466534318b5

Chain sequence(s)	A: MSHHHHHHSGSPISEEEKKKIEEGWETGLMWMEFPSGKEILVDQRQIYLVEGEQIEEVKHEPTKESFIKKLEELIIELSGNS
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]                                                (00:00:01)
[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 minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:19)

• Minimal score value: -4.4168
• Maximal score value: 0.5373
• Average score: -1.6966
• Total score value: -139.1231

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	0.5373
2	S	A	-0.6363
3	H	A	-1.7531
4	H	A	-2.3629
5	H	A	-2.7986
6	H	A	-2.8005
7	H	A	-2.6054
8	H	A	-2.2381
9	S	A	-1.5284
10	G	A	-1.2399
11	S	A	-1.0284
12	P	A	-0.8783
13	I	A	0.0000
14	S	A	-2.3697
15	E	A	-3.6156
16	E	A	-3.9471
17	E	A	-3.3666
18	K	A	-3.7671
19	K	A	-4.4168
20	K	A	-3.4851
21	I	A	0.0000
22	E	A	-4.1318
23	E	A	-3.7030
24	G	A	0.0000
25	W	A	-2.7481
26	E	A	-3.0363
27	T	A	-1.5900
28	G	A	0.0000
29	L	A	0.1448
30	M	A	0.0000
31	W	A	0.4446
32	M	A	0.0000
33	E	A	-2.0757
34	F	A	0.0000
35	P	A	-1.2935
36	S	A	-1.4925
37	G	A	-1.6668
38	K	A	-1.9415
39	E	A	-1.2667
40	I	A	0.0000
41	L	A	-0.0905
42	V	A	0.0000
43	D	A	-0.9992
44	Q	A	-1.9273
45	R	A	-2.0521
46	Q	A	-2.3370
47	I	A	0.0000
48	Y	A	-1.1915
49	L	A	-0.6241
50	V	A	0.0000
51	E	A	-2.2839
52	G	A	-2.1161
53	E	A	-2.4322
54	Q	A	-1.9731
55	I	A	-0.4301
56	E	A	-2.0488
57	E	A	-2.4388
58	V	A	-1.6893
59	K	A	-2.9280
60	H	A	-2.8936
61	E	A	-2.9407
62	P	A	-2.1028
63	T	A	-1.9779
64	K	A	-2.8678
65	E	A	-3.0061
66	S	A	-2.7213
67	F	A	0.0000
68	I	A	-2.2676
69	K	A	-3.0649
70	K	A	-2.6816
71	L	A	0.0000
72	E	A	-2.2107
73	E	A	-2.7246
74	L	A	-1.5961
75	I	A	0.0000
76	I	A	-1.0662
77	E	A	-2.3823
78	L	A	0.0000
79	S	A	-1.3483
80	G	A	-1.5953
81	N	A	-2.0392
82	S	A	-1.4170