Project name: 459a86da2cd5cd1

Chain sequence(s)	A: MSHHHHHHSGKKQMQKLLEEKWPELREILKEMYKVDWYLYSDIDWKIFSGDFDFLERVREIAKRTKHEPVKSVLEKFVQFIDEVEAKVKNS
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                                          (00:02:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:50)

• Minimal score value: -4.0961
• Maximal score value: 2.384
• Average score: -1.3127
• Total score value: -119.4547

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	0.3559
2	S	A	-0.8612
3	H	A	-1.9495
4	H	A	-2.4323
5	H	A	-2.7328
6	H	A	-3.1419
7	H	A	-3.3425
8	H	A	-3.4693
9	S	A	-3.0311
10	G	A	-3.2169
11	K	A	-4.0362
12	K	A	-4.0961
13	Q	A	-3.4413
14	M	A	-2.3877
15	Q	A	-3.4419
16	K	A	-3.8865
17	L	A	-2.2362
18	L	A	-2.1502
19	E	A	-3.2305
20	E	A	-3.3877
21	K	A	-3.0173
22	W	A	-2.1530
23	P	A	-2.2625
24	E	A	-2.6846
25	L	A	-1.9137
26	R	A	-2.7589
27	E	A	-2.8747
28	I	A	-0.5657
29	L	A	-1.0230
30	K	A	-1.9330
31	E	A	-1.9192
32	M	A	-0.1109
33	Y	A	0.7254
34	K	A	-0.9607
35	V	A	0.8722
36	D	A	0.8438
37	W	A	1.7199
38	Y	A	1.7413
39	L	A	2.3840
40	Y	A	1.8733
41	S	A	0.7393
42	D	A	-0.5246
43	I	A	0.6005
44	D	A	0.5300
45	W	A	0.6161
46	K	A	-0.3298
47	I	A	0.7805
48	F	A	1.7837
49	S	A	0.5451
50	G	A	0.2625
51	D	A	-0.2018
52	F	A	0.1805
53	D	A	-1.9331
54	F	A	-1.0400
55	L	A	-0.9720
56	E	A	-2.4305
57	R	A	-2.6911
58	V	A	-1.4123
59	R	A	-2.3317
60	E	A	-2.4238
61	I	A	-1.0311
62	A	A	0.0000
63	K	A	-3.1647
64	R	A	-3.0070
65	T	A	-2.4672
66	K	A	-3.0542
67	H	A	-2.6588
68	E	A	-2.1050
69	P	A	-0.7048
70	V	A	0.6646
71	K	A	-1.3235
72	S	A	-0.5799
73	V	A	0.9006
74	L	A	0.0900
75	E	A	-1.3463
76	K	A	-1.4655
77	F	A	-0.2724
78	V	A	-1.1653
79	Q	A	-1.4845
80	F	A	0.2472
81	I	A	0.0000
82	D	A	-1.4188
83	E	A	-1.8230
84	V	A	-0.5692
85	E	A	-1.1496
86	A	A	-1.7303
87	K	A	-2.2589
88	V	A	-0.5496
89	K	A	-2.2077
90	N	A	-2.1914
91	S	A	-1.2427