Project name: query_structure

Chain sequence(s)	A: MGSSHHHHHHYYLEVDNKFNKEFQWAWQEILVLPNLNKYQKEAFKTSLKDDPSQSANLLAEAKKLNDAQAPKVD
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                                          (00:02:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:43)

• Minimal score value: -3.2969
• Maximal score value: 2.0781
• Average score: -1.1498
• Total score value: -85.088

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	0.7709
2	G	A	-0.1925
3	S	A	-0.7030
4	S	A	-1.3032
5	H	A	-2.0404
6	H	A	-2.4520
7	H	A	-2.6022
8	H	A	-2.4294
9	H	A	-1.8283
10	H	A	-0.8391
11	Y	A	1.2037
12	Y	A	2.0781
13	L	A	1.6559
14	E	A	-0.7998
15	V	A	-0.0487
16	D	A	-2.3249
17	N	A	-2.5443
18	K	A	-2.5097
19	F	A	-0.4464
20	N	A	-1.6425
21	K	A	-2.6844
22	E	A	-1.8950
23	F	A	-1.2463
24	Q	A	-0.7475
25	W	A	-0.3416
26	A	A	0.0000
27	W	A	-0.3629
28	Q	A	0.2416
29	E	A	0.2084
30	I	A	0.0000
31	L	A	0.6620
32	V	A	1.4981
33	L	A	0.0000
34	P	A	-0.4739
35	N	A	-1.2584
36	L	A	0.0000
37	N	A	-1.6316
38	K	A	-1.9630
39	Y	A	-0.5705
40	Q	A	-0.9909
41	K	A	-1.3231
42	E	A	-1.9221
43	A	A	-1.2161
44	F	A	0.0000
45	K	A	-1.6018
46	T	A	-1.9738
47	S	A	-1.9848
48	L	A	0.0000
49	K	A	-3.0202
50	D	A	-3.2115
51	D	A	-2.4245
52	P	A	-1.6884
53	S	A	-1.1342
54	Q	A	-1.8310
55	S	A	0.0000
56	A	A	-1.0967
57	N	A	-1.9306
58	L	A	-1.6445
59	L	A	0.0000
60	A	A	-1.9768
61	E	A	-3.0328
62	A	A	0.0000
63	K	A	-2.9723
64	K	A	-3.2969
65	L	A	-2.0658
66	N	A	0.0000
67	D	A	-3.2032
68	A	A	-1.9049
69	Q	A	-1.9822
70	A	A	-1.5257
71	P	A	-1.2672
72	K	A	-1.7970
73	V	A	0.0035
74	D	A	-1.5097