Project name: query_structure

Chain sequence(s)	A: MGSSHHHHHHYYLEVDNKFNKEFSMAMKEILALPNLNQYQKEAFKTSLKDDPSQSANLLAEAKKLNDAQAPKVD
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                                          (00:01:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:38)

• Minimal score value: -3.2193
• Maximal score value: 2.0576
• Average score: -1.2845
• Total score value: -95.0565

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	0.7466
2	G	A	-0.0820
3	S	A	-0.5306
4	S	A	-1.1312
5	H	A	-2.0237
6	H	A	-2.4400
7	H	A	-2.6501
8	H	A	-2.4959
9	H	A	-1.8223
10	H	A	-0.5743
11	Y	A	1.2354
12	Y	A	2.0576
13	L	A	1.6004
14	E	A	-0.4738
15	V	A	-0.1183
16	D	A	-2.5949
17	N	A	-3.2193
18	K	A	-3.1545
19	F	A	-2.2518
20	N	A	-3.1449
21	K	A	-3.2188
22	E	A	-2.2436
23	F	A	-1.8681
24	S	A	-1.5100
25	M	A	-0.7964
26	A	A	0.0000
27	M	A	0.0000
28	K	A	-1.4493
29	E	A	-1.0744
30	I	A	0.0000
31	L	A	-0.4027
32	A	A	-0.2349
33	L	A	-0.5329
34	P	A	-0.4650
35	N	A	-1.0448
36	L	A	0.0000
37	N	A	-1.0643
38	Q	A	-1.3278
39	Y	A	-0.3138
40	Q	A	-0.7411
41	K	A	-1.2521
42	E	A	-2.0421
43	A	A	-1.2409
44	F	A	-1.1478
45	K	A	-1.9064
46	T	A	-2.1005
47	S	A	-2.0147
48	L	A	0.0000
49	K	A	-3.0940
50	D	A	-3.1909
51	D	A	-2.2995
52	P	A	-2.1756
53	S	A	-1.3710
54	Q	A	-1.8295
55	S	A	0.0000
56	A	A	-0.8202
57	N	A	-1.4995
58	L	A	-1.3214
59	L	A	-1.0403
60	A	A	-1.5054
61	E	A	-2.2762
62	A	A	0.0000
63	K	A	-2.4670
64	K	A	-2.9181
65	L	A	-1.6085
66	N	A	0.0000
67	D	A	-3.0109
68	A	A	-1.7839
69	Q	A	-1.8171
70	A	A	-1.4348
71	P	A	-1.2448
72	K	A	-1.7823
73	V	A	0.0006
74	D	A	-1.5062