Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAEYFYVSYYRITYGETGGNSPVQEFTVPGSYSTATISGLSPGVDYTITVYAYDQYYSSYGSPISINYRT
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                                          (00:00:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:33)

• Minimal score value: -2.7754
• Maximal score value: 2.5791
• Average score: -0.2461
• Total score value: -22.6452

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	V	A	1.5311
2	S	A	0.3326
3	S	A	0.4683
4	V	A	-0.3622
5	P	A	0.0000
6	T	A	-1.9973
7	K	A	-2.6233
8	L	A	0.0000
9	E	A	-1.9279
10	V	A	0.1043
11	V	A	1.5373
12	A	A	0.9025
13	A	A	0.3125
14	T	A	-0.3749
15	P	A	-0.8078
16	T	A	-0.5340
17	S	A	-0.3118
18	L	A	0.0000
19	L	A	0.7632
20	I	A	0.0000
21	S	A	-0.6293
22	W	A	0.0000
23	D	A	-2.7754
24	A	A	-1.0647
25	E	A	-1.1361
26	Y	A	1.3039
27	F	A	2.5791
28	Y	A	2.1689
29	V	A	1.3619
30	S	A	0.7745
31	Y	A	0.3131
32	Y	A	0.0000
33	R	A	-0.5235
34	I	A	0.0000
35	T	A	-0.5062
36	Y	A	0.0000
37	G	A	0.0000
38	E	A	-1.4363
39	T	A	-1.4406
40	G	A	-1.3146
41	G	A	-1.3867
42	N	A	-1.4901
43	S	A	-0.7572
44	P	A	-0.2338
45	V	A	0.5620
46	Q	A	-0.6256
47	E	A	-1.5443
48	F	A	-0.6093
49	T	A	-0.2455
50	V	A	0.3165
51	P	A	0.1372
52	G	A	0.7024
53	S	A	0.7660
54	Y	A	0.9354
55	S	A	0.0329
56	T	A	0.1585
57	A	A	0.0000
58	T	A	0.3176
59	I	A	0.0000
60	S	A	-0.4720
61	G	A	-0.6884
62	L	A	0.0000
63	S	A	-0.9312
64	P	A	-1.0992
65	G	A	-1.2625
66	V	A	-1.2946
67	D	A	-2.5923
68	Y	A	0.0000
69	T	A	-0.9540
70	I	A	0.0000
71	T	A	-0.3522
72	V	A	0.0000
73	Y	A	0.1180
74	A	A	0.0000
75	Y	A	0.6691
76	D	A	0.0000
77	Q	A	0.0328
78	Y	A	1.2908
79	Y	A	1.5577
80	S	A	0.6765
81	S	A	0.2440
82	Y	A	0.4406
83	G	A	-0.3801
84	S	A	-0.3143
85	P	A	-0.0966
86	I	A	0.0005
87	S	A	-0.5395
88	I	A	-0.7313
89	N	A	-1.8965
90	Y	A	-1.6610
91	R	A	-2.6479
92	T	A	-1.4849