Project name: query_structure

Chain sequence(s)	A: MGSSHHHHHHYYLEVDNKFNKEFQWAWQEILHLPNLNKYQKEAFKTSLKDDPSQSANLLAEAKKLNDAQAPKVD
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                                          (00:02:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:28)

• Minimal score value: -3.2988
• Maximal score value: 1.9053
• Average score: -1.2954
• Total score value: -95.859

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	0.7762
2	G	A	-0.0969
3	S	A	-0.5429
4	S	A	-1.2425
5	H	A	-2.0058
6	H	A	-2.4056
7	H	A	-2.5725
8	H	A	-2.4001
9	H	A	-1.8131
10	H	A	-0.6676
11	Y	A	1.2121
12	Y	A	1.9053
13	L	A	1.5292
14	E	A	-0.7746
15	V	A	-0.1739
16	D	A	-2.3071
17	N	A	-2.5386
18	K	A	-2.6457
19	F	A	-0.7761
20	N	A	-2.3730
21	K	A	-2.8487
22	E	A	-2.2197
23	F	A	-1.6432
24	Q	A	-1.1791
25	W	A	-0.6154
26	A	A	0.0000
27	W	A	-0.8771
28	Q	A	-0.6433
29	E	A	-0.9577
30	I	A	0.0000
31	L	A	-0.8356
32	H	A	-1.0994
33	L	A	0.0000
34	P	A	-1.1770
35	N	A	-1.5601
36	L	A	0.0000
37	N	A	-1.7351
38	K	A	-2.0557
39	Y	A	-0.6160
40	Q	A	-1.0451
41	K	A	-1.7066
42	E	A	-1.9920
43	A	A	-1.2122
44	F	A	0.0000
45	K	A	-1.4618
46	T	A	-1.9018
47	S	A	-1.9479
48	L	A	0.0000
49	K	A	-2.9677
50	D	A	-3.1799
51	D	A	-2.4129
52	P	A	-1.9998
53	S	A	-1.2533
54	Q	A	-1.7572
55	S	A	0.0000
56	A	A	-1.1715
57	N	A	-1.9829
58	L	A	-1.6703
59	L	A	0.0000
60	A	A	-2.0032
61	E	A	-3.0503
62	A	A	0.0000
63	K	A	-3.0256
64	K	A	-3.2988
65	L	A	-2.0534
66	N	A	0.0000
67	D	A	-3.1679
68	A	A	-1.8421
69	Q	A	-1.8267
70	A	A	-1.4580
71	P	A	-1.2198
72	K	A	-1.7714
73	V	A	0.0081
74	D	A	-1.5107