Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAYPGYPYVNYYRITYGETGGNSPVQEFTVPYYYSTATISGLKPGVDYTITVYASYSPWYSYSPISINYRT
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                                          (00:00:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:30)

• Minimal score value: -2.6479
• Maximal score value: 2.0946
• Average score: -0.1777
• Total score value: -16.5274

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	1.7036
2	S	A	0.7729
3	S	A	0.7194
4	V	A	0.3127
5	P	A	0.0000
6	T	A	-1.4333
7	K	A	-2.6479
8	L	A	0.0000
9	E	A	-1.9353
10	V	A	0.0936
11	V	A	1.5318
12	A	A	0.8986
13	A	A	0.3083
14	T	A	-0.3400
15	P	A	-1.1296
16	T	A	-1.0006
17	S	A	-0.5321
18	L	A	0.0000
19	L	A	0.7624
20	I	A	0.0000
21	S	A	-0.6427
22	W	A	0.0000
23	D	A	-2.1671
24	A	A	-0.0499
25	Y	A	0.4676
26	P	A	0.1152
27	G	A	0.3279
28	Y	A	1.2586
29	P	A	0.6967
30	Y	A	1.4898
31	V	A	1.2705
32	N	A	-0.1708
33	Y	A	0.5149
34	Y	A	0.0000
35	R	A	-0.7181
36	I	A	0.0000
37	T	A	-0.5350
38	Y	A	-0.3030
39	G	A	0.0000
40	E	A	-1.5904
41	T	A	-1.2845
42	G	A	-1.2625
43	G	A	-1.4378
44	N	A	-1.5592
45	S	A	-0.8622
46	P	A	-0.3253
47	V	A	0.4392
48	Q	A	-0.8263
49	E	A	-1.6208
50	F	A	-0.6710
51	T	A	-0.1062
52	V	A	0.0000
53	P	A	0.7287
54	Y	A	1.6153
55	Y	A	2.0946
56	Y	A	1.9190
57	S	A	0.6313
58	T	A	0.3190
59	A	A	0.0000
60	T	A	0.2982
61	I	A	0.0000
62	S	A	-0.6567
63	G	A	-1.0339
64	L	A	0.0000
65	K	A	-2.3834
66	P	A	-1.6707
67	G	A	-1.4626
68	V	A	-1.4383
69	D	A	-2.1479
70	Y	A	0.0000
71	T	A	-0.7956
72	I	A	0.0000
73	T	A	-0.1857
74	V	A	0.0000
75	Y	A	0.2716
76	A	A	0.0000
77	S	A	0.0000
78	Y	A	1.3750
79	S	A	0.0000
80	P	A	0.6228
81	W	A	1.7632
82	Y	A	1.9854
83	S	A	0.9771
84	Y	A	0.5721
85	S	A	0.0533
86	P	A	-0.0673
87	I	A	0.0396
88	S	A	-0.5412
89	I	A	-0.6991
90	N	A	-1.7222
91	Y	A	-1.4619
92	R	A	-2.5420
93	T	A	-1.5172