Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAPAVTVSYYVITYGETGGHYWHWQTFKVPGSKSTATISGLKPGVDYTITVYAYYGQMRYYSPISINYRT
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                                          (00:00:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:53)

• Minimal score value: -3.1706
• Maximal score value: 1.7748
• Average score: -0.4978
• Total score value: -45.8019

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	1.7748
2	S	A	0.7434
3	S	A	0.7581
4	V	A	0.3602
5	P	A	0.0000
6	T	A	-1.6573
7	K	A	-2.6213
8	L	A	0.0000
9	E	A	-1.9170
10	V	A	0.1060
11	V	A	1.5427
12	A	A	0.8960
13	A	A	0.3145
14	T	A	-0.3391
15	P	A	-1.1156
16	T	A	-0.9971
17	S	A	-0.5302
18	L	A	0.0000
19	L	A	0.7510
20	I	A	0.0000
21	S	A	-0.9608
22	W	A	0.0000
23	D	A	-2.6124
24	A	A	-1.2333
25	P	A	0.0000
26	A	A	0.4830
27	V	A	0.9287
28	T	A	0.4892
29	V	A	0.3788
30	S	A	0.2840
31	Y	A	-0.6044
32	Y	A	0.0000
33	V	A	-0.4123
34	I	A	0.0000
35	T	A	0.0000
36	Y	A	-0.3407
37	G	A	0.0000
38	E	A	-1.8938
39	T	A	-1.4839
40	G	A	-1.0346
41	G	A	-1.0225
42	H	A	-0.5563
43	Y	A	0.7900
44	W	A	0.8333
45	H	A	-0.5981
46	W	A	-0.3817
47	Q	A	-0.9072
48	T	A	-0.7268
49	F	A	-0.4862
50	K	A	-1.3386
51	V	A	0.0000
52	P	A	-1.0806
53	G	A	-0.7018
54	S	A	-1.1034
55	K	A	-2.0533
56	S	A	-1.4045
57	T	A	-0.7580
58	A	A	0.0000
59	T	A	0.2376
60	I	A	0.0000
61	S	A	-0.6610
62	G	A	-1.0271
63	L	A	0.0000
64	K	A	-2.4986
65	P	A	-1.8003
66	G	A	-1.7103
67	V	A	-1.9319
68	D	A	-3.1706
69	Y	A	0.0000
70	T	A	-1.1883
71	I	A	0.0000
72	T	A	0.0000
73	V	A	0.0000
74	Y	A	0.0298
75	A	A	0.0000
76	Y	A	0.0128
77	Y	A	0.6947
78	G	A	-0.4081
79	Q	A	-1.1930
80	M	A	-0.4903
81	R	A	-1.0767
82	Y	A	0.1710
83	Y	A	0.9254
84	S	A	0.3384
85	P	A	0.1975
86	I	A	0.0664
87	S	A	-0.5284
88	I	A	-0.7325
89	N	A	-1.9881
90	Y	A	-1.8415
91	R	A	-3.0140
92	T	A	-1.7757