Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAPAVTVLYYFITYGETGGNSPVQEFAVPGSKSTATISGLKPGVDYTITVYALSSKWRYSPISINYRT
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                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:30)

• Minimal score value: -2.6353
• Maximal score value: 1.8487
• Average score: -0.4162
• Total score value: -37.4566

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	1.8487
2	S	A	0.9120
3	S	A	0.6390
4	V	A	0.5316
5	P	A	0.0000
6	T	A	-1.5696
7	K	A	-2.5412
8	L	A	0.0000
9	E	A	-1.6267
10	V	A	0.2356
11	V	A	1.6059
12	A	A	0.9161
13	A	A	0.2911
14	T	A	-0.3515
15	P	A	-1.1340
16	T	A	-0.9998
17	S	A	-0.5477
18	L	A	0.0000
19	L	A	0.7510
20	I	A	0.0000
21	S	A	-0.8725
22	W	A	0.0000
23	D	A	-2.6353
24	A	A	-1.1811
25	P	A	0.1269
26	A	A	0.5657
27	V	A	0.7752
28	T	A	0.2545
29	V	A	0.3820
30	L	A	0.9650
31	Y	A	1.1167
32	Y	A	0.0000
33	F	A	0.8392
34	I	A	0.0000
35	T	A	-0.4459
36	Y	A	0.0000
37	G	A	0.0000
38	E	A	-1.5894
39	T	A	-1.2574
40	G	A	-1.2386
41	G	A	-1.4021
42	N	A	-1.5327
43	S	A	-0.8912
44	P	A	-0.4315
45	V	A	0.2198
46	Q	A	-1.2267
47	E	A	-1.5786
48	F	A	-0.4019
49	A	A	0.4089
50	V	A	0.0000
51	P	A	-0.1628
52	G	A	-0.0759
53	S	A	-0.8554
54	K	A	-1.9563
55	S	A	-1.4647
56	T	A	-0.7407
57	A	A	0.0000
58	T	A	0.2253
59	I	A	0.0000
60	S	A	-0.6640
61	G	A	-1.0309
62	L	A	0.0000
63	K	A	-2.3594
64	P	A	-1.6439
65	G	A	-1.4251
66	V	A	-1.3725
67	D	A	-2.0848
68	Y	A	0.0000
69	T	A	-0.8208
70	I	A	0.0000
71	T	A	-0.0187
72	V	A	0.0000
73	Y	A	0.9953
74	A	A	0.0000
75	L	A	0.0000
76	S	A	0.0643
77	S	A	-0.5821
78	K	A	-1.5157
79	W	A	-0.1525
80	R	A	-1.1243
81	Y	A	0.7685
82	S	A	0.0000
83	P	A	0.3983
84	I	A	0.3239
85	S	A	-0.3061
86	I	A	-0.6587
87	N	A	-1.7055
88	Y	A	-1.4305
89	R	A	-2.5167
90	T	A	-1.4937