Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAPAVTVVYYDITYGETGGSYWHYQTFKVPGSKSTATISGLKPGVDYTITVYAYYSSYRYWSPISINYRT
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                                          (00:00:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:39)

• Minimal score value: -2.6274
• Maximal score value: 1.955
• Average score: -0.2835
• Total score value: -26.0801

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	1.8182
2	S	A	0.8590
3	S	A	0.9629
4	V	A	0.4776
5	P	A	0.0000
6	T	A	-1.6199
7	K	A	-2.6102
8	L	A	0.0000
9	E	A	-1.9009
10	V	A	0.1277
11	V	A	1.5546
12	A	A	0.9083
13	A	A	0.3272
14	T	A	-0.3356
15	P	A	-1.1138
16	T	A	-0.9882
17	S	A	-0.5189
18	L	A	0.0000
19	L	A	0.7723
20	I	A	0.0000
21	S	A	-0.9557
22	W	A	0.0000
23	D	A	-2.6274
24	A	A	-1.2324
25	P	A	0.0730
26	A	A	0.5182
27	V	A	1.1291
28	T	A	0.8569
29	V	A	1.1316
30	V	A	1.9550
31	Y	A	0.2408
32	Y	A	0.0000
33	D	A	-0.8612
34	I	A	0.0000
35	T	A	0.0000
36	Y	A	-0.4614
37	G	A	0.0000
38	E	A	-1.8720
39	T	A	-1.1867
40	G	A	-0.8316
41	G	A	-0.6995
42	S	A	0.2096
43	Y	A	1.1242
44	W	A	1.0880
45	H	A	-0.4494
46	Y	A	-0.3347
47	Q	A	-0.9587
48	T	A	-0.8390
49	F	A	-0.6202
50	K	A	-1.5333
51	V	A	0.0000
52	P	A	-0.6919
53	G	A	-0.1113
54	S	A	-0.7815
55	K	A	-1.8693
56	S	A	-1.4013
57	T	A	-0.7570
58	A	A	0.0000
59	T	A	0.2484
60	I	A	0.0000
61	S	A	-0.6551
62	G	A	-1.0233
63	L	A	0.0000
64	K	A	-2.3907
65	P	A	-1.6376
66	G	A	-1.4324
67	V	A	-1.4564
68	D	A	-2.1405
69	Y	A	0.0000
70	T	A	-1.0369
71	I	A	0.0000
72	T	A	0.0000
73	V	A	0.0000
74	Y	A	0.0000
75	A	A	0.0000
76	Y	A	1.1514
77	Y	A	1.6099
78	S	A	0.9771
79	S	A	0.5613
80	Y	A	1.1611
81	R	A	-0.0826
82	Y	A	0.6448
83	W	A	1.0965
84	S	A	0.4944
85	P	A	0.2244
86	I	A	0.1172
87	S	A	-0.4886
88	I	A	-0.7121
89	N	A	-1.7559
90	Y	A	-1.4915
91	R	A	-2.5428
92	T	A	-1.4914