Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAPAVTVDHYVITYGETGGNSPVQEFEVPGSKSTATISGLSPGVDYTITVYAGHFWYGYQYWSPISINYRT
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                                          (00:00:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:30)

• Minimal score value: -2.6978
• Maximal score value: 3.1592
• Average score: -0.2816
• Total score value: -26.1892

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	1.8000
2	S	A	0.8811
3	S	A	0.9195
4	V	A	0.8189
5	P	A	0.0000
6	T	A	-1.5698
7	K	A	-2.6978
8	L	A	0.0000
9	E	A	-1.9177
10	V	A	0.1116
11	V	A	1.5515
12	A	A	0.9111
13	A	A	0.3343
14	T	A	-0.1957
15	P	A	-0.8065
16	T	A	-0.5354
17	S	A	-0.3097
18	L	A	0.0000
19	L	A	0.7895
20	I	A	0.0000
21	S	A	-0.9560
22	W	A	0.0000
23	D	A	-2.6093
24	A	A	-1.2045
25	P	A	0.0802
26	A	A	0.4462
27	V	A	0.7923
28	T	A	0.0930
29	V	A	-0.3028
30	D	A	-1.3695
31	H	A	-1.3937
32	Y	A	0.0000
33	V	A	-0.6820
34	I	A	0.0000
35	T	A	-0.5789
36	Y	A	-0.2745
37	G	A	0.0000
38	E	A	-1.3485
39	T	A	-1.2471
40	G	A	-1.2445
41	G	A	-1.4274
42	N	A	-1.5488
43	S	A	-0.8616
44	P	A	-0.3072
45	V	A	0.4725
46	Q	A	-0.7803
47	E	A	-1.8297
48	F	A	-1.2950
49	E	A	-1.9060
50	V	A	0.0000
51	P	A	-1.6355
52	G	A	-1.6866
53	S	A	-1.4432
54	K	A	-2.1336
55	S	A	-1.4740
56	T	A	-0.7688
57	A	A	0.0000
58	T	A	0.2554
59	I	A	0.0000
60	S	A	-0.4736
61	G	A	-0.6876
62	L	A	0.0000
63	S	A	-0.8462
64	P	A	-0.9930
65	G	A	-1.0815
66	V	A	-0.9139
67	D	A	-1.8593
68	Y	A	0.0000
69	T	A	-0.7873
70	I	A	0.0000
71	T	A	-0.0575
72	V	A	0.0000
73	Y	A	0.5082
74	A	A	0.0000
75	G	A	0.0000
76	H	A	0.0000
77	F	A	2.9562
78	W	A	3.1592
79	Y	A	2.5621
80	G	A	1.6975
81	Y	A	2.5943
82	Q	A	1.7646
83	Y	A	2.0728
84	W	A	1.3682
85	S	A	0.0000
86	P	A	0.3295
87	I	A	0.1947
88	S	A	-0.3410
89	I	A	-0.5465
90	N	A	-1.7316
91	Y	A	-1.4640
92	R	A	-2.3392
93	T	A	-1.1898