Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAPAVTVDYYYITYGETGASFYFYQTFKVPGSKSTATISGLSPGVDYTITVYAYDWGGYFIGNPISINYRT
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                                          (00:01:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:17)

• Minimal score value: -2.5919
• Maximal score value: 3.0701
• Average score: -0.1045
• Total score value: -9.7139

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	1.8320
2	S	A	0.6827
3	S	A	0.4078
4	V	A	0.1491
5	P	A	0.0000
6	T	A	-1.5684
7	K	A	-2.4519
8	L	A	0.0000
9	E	A	-1.2833
10	V	A	0.4178
11	V	A	1.7085
12	A	A	0.9722
13	A	A	0.3126
14	T	A	-0.2039
15	P	A	-0.8138
16	T	A	-0.5356
17	S	A	-0.3172
18	L	A	0.0000
19	L	A	0.8345
20	I	A	0.0000
21	S	A	-0.7714
22	W	A	0.0000
23	D	A	-2.5919
24	A	A	-1.1769
25	P	A	0.0000
26	A	A	0.6572
27	V	A	0.8718
28	T	A	0.2192
29	V	A	0.0047
30	D	A	-0.9560
31	Y	A	-0.6681
32	Y	A	0.0000
33	Y	A	0.4268
34	I	A	0.0000
35	T	A	0.2206
36	Y	A	0.1308
37	G	A	0.0000
38	E	A	-0.8997
39	T	A	-0.9576
40	G	A	-0.5410
41	A	A	0.6069
42	S	A	1.7138
43	F	A	2.9383
44	Y	A	3.0701
45	F	A	2.9152
46	Y	A	1.5334
47	Q	A	-0.0613
48	T	A	-0.3331
49	F	A	-0.4318
50	K	A	-1.2012
51	V	A	0.0000
52	P	A	-1.2789
53	G	A	-1.2219
54	S	A	-1.3030
55	K	A	-2.1827
56	S	A	-1.4293
57	T	A	-0.7039
58	A	A	0.0000
59	T	A	0.2377
60	I	A	0.0000
61	S	A	-0.4782
62	G	A	-0.6875
63	L	A	0.0000
64	S	A	-0.8769
65	P	A	-0.9992
66	G	A	-1.1029
67	V	A	-0.9885
68	D	A	-1.9113
69	Y	A	0.0000
70	T	A	-1.0028
71	I	A	0.0000
72	T	A	0.0000
73	V	A	0.0000
74	Y	A	0.7455
75	A	A	0.0000
76	Y	A	1.0860
77	D	A	0.5941
78	W	A	0.7811
79	G	A	0.3342
80	G	A	0.7305
81	Y	A	1.9726
82	F	A	2.5241
83	I	A	1.2766
84	G	A	0.1628
85	N	A	-0.8419
86	P	A	-0.0422
87	I	A	-0.1199
88	S	A	-0.5149
89	I	A	-0.5965
90	N	A	-1.7050
91	Y	A	-1.4414
92	R	A	-2.3893
93	T	A	-1.2029