Project name: query_structure

Chain sequence(s)	A: MGSSHHHHHHYYLEVDNKFNKEFYHAMKEILKLPNLNKYQKEAFKTSLKDDPSQSANLLAEAKKLNDAQAPKVD
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                                          (00:01:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:58)

• Minimal score value: -3.3863
• Maximal score value: 1.959
• Average score: -1.4088
• Total score value: -104.2531

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	0.7649
2	G	A	-0.1787
3	S	A	-0.5283
4	S	A	-1.2534
5	H	A	-2.0539
6	H	A	-2.4391
7	H	A	-2.6112
8	H	A	-2.4771
9	H	A	-1.9318
10	H	A	-0.6940
11	Y	A	1.3419
12	Y	A	1.9590
13	L	A	1.3271
14	E	A	-0.8525
15	V	A	-1.2387
16	D	A	-2.6151
17	N	A	-2.8817
18	K	A	-2.5597
19	F	A	-1.2087
20	N	A	-1.9896
21	K	A	-2.7702
22	E	A	-2.8394
23	F	A	0.0000
24	Y	A	-1.0013
25	H	A	-2.1876
26	A	A	0.0000
27	M	A	0.0000
28	K	A	-1.5242
29	E	A	-1.8220
30	I	A	0.0000
31	L	A	-1.0498
32	K	A	-1.7633
33	L	A	-1.3574
34	P	A	-0.9805
35	N	A	-1.4199
36	L	A	0.0000
37	N	A	-1.5004
38	K	A	-1.9466
39	Y	A	-0.6600
40	Q	A	-1.0241
41	K	A	-1.7171
42	E	A	-2.2505
43	A	A	-1.4073
44	F	A	0.0000
45	K	A	-1.9408
46	T	A	-2.2002
47	S	A	-2.1491
48	L	A	0.0000
49	K	A	-2.9768
50	D	A	-3.3863
51	D	A	-2.5748
52	P	A	-2.1531
53	S	A	-1.5204
54	Q	A	-1.9886
55	S	A	0.0000
56	A	A	-1.3083
57	N	A	-1.7721
58	L	A	-1.6693
59	L	A	-1.5827
60	A	A	-1.8990
61	E	A	-2.9635
62	A	A	0.0000
63	K	A	-2.8585
64	K	A	-3.2287
65	L	A	-1.8765
66	N	A	0.0000
67	D	A	-3.1441
68	A	A	-1.8517
69	Q	A	-1.8566
70	A	A	-1.4649
71	P	A	-1.2585
72	K	A	-1.7890
73	V	A	0.0056
74	D	A	-1.5030