Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDANSYSVQYYRITYGETGGNSPVQEFTVPYYYSTATISGLKPGVDYTITVYAYSYYWPGYYYSPISINYRT
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:14)

• Minimal score value: -2.6192
• Maximal score value: 2.9291
• Average score: -0.1241
• Total score value: -11.5445

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	1.6120
2	S	A	0.6480
3	S	A	0.9776
4	V	A	0.5900
5	P	A	0.0000
6	T	A	-1.7087
7	K	A	-2.4792
8	L	A	0.0000
9	E	A	-1.4477
10	V	A	0.3379
11	V	A	1.6634
12	A	A	0.9484
13	A	A	0.2885
14	T	A	-0.3523
15	P	A	-1.1332
16	T	A	-1.0023
17	S	A	-0.5404
18	L	A	0.0000
19	L	A	0.7924
20	I	A	0.0000
21	S	A	-0.4655
22	W	A	0.0000
23	D	A	-2.6192
24	A	A	-0.8958
25	N	A	-1.0225
26	S	A	-0.0095
27	Y	A	0.8203
28	S	A	0.6938
29	V	A	0.0000
30	Q	A	-0.1448
31	Y	A	0.5875
32	Y	A	0.0000
33	R	A	-0.2632
34	I	A	0.0000
35	T	A	0.0000
36	Y	A	-0.4444
37	G	A	-0.7529
38	E	A	-1.6380
39	T	A	-1.4648
40	G	A	-1.2547
41	G	A	-1.4278
42	N	A	-1.5458
43	S	A	-0.9018
44	P	A	-0.4276
45	V	A	0.2366
46	Q	A	-1.2092
47	E	A	-1.7870
48	F	A	-0.6988
49	T	A	-0.1960
50	V	A	0.0000
51	P	A	0.7033
52	Y	A	1.2332
53	Y	A	2.0136
54	Y	A	1.8646
55	S	A	0.3555
56	T	A	0.3713
57	A	A	0.0000
58	T	A	0.2275
59	I	A	0.0000
60	S	A	-0.6643
61	G	A	-1.0313
62	L	A	0.0000
63	K	A	-2.3710
64	P	A	-1.6541
65	G	A	-1.4386
66	V	A	-1.4125
67	D	A	-2.1078
68	Y	A	0.0000
69	T	A	-0.8215
70	I	A	0.0000
71	T	A	-0.1884
72	V	A	0.0000
73	Y	A	0.6891
74	A	A	0.0000
75	Y	A	1.4572
76	S	A	0.0000
77	Y	A	2.0259
78	Y	A	2.0535
79	W	A	1.7518
80	P	A	1.0172
81	G	A	1.4330
82	Y	A	2.5996
83	Y	A	2.9291
84	Y	A	2.5354
85	S	A	0.0000
86	P	A	0.4181
87	I	A	0.2619
88	S	A	-0.3053
89	I	A	-0.6139
90	N	A	-1.6937
91	Y	A	-1.4647
92	R	A	-2.5527
93	T	A	-1.5288