Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAGYWYVQYYRITYGETGGNSPVQEFTVPGSSSTATISGLSPGVDYTITVYAYYDDWEWSPISINYRT
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                                          (00:00:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:31)

• Minimal score value: -2.6998
• Maximal score value: 1.9717
• Average score: -0.4846
• Total score value: -43.6165

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	1.9077
2	S	A	0.9383
3	S	A	0.8051
4	V	A	0.0554
5	P	A	0.0000
6	T	A	-1.6835
7	K	A	-2.6579
8	L	A	0.0000
9	E	A	-1.9389
10	V	A	0.0837
11	V	A	1.5272
12	A	A	0.8898
13	A	A	0.2989
14	T	A	-0.2009
15	P	A	-0.8083
16	T	A	-0.5395
17	S	A	-0.3237
18	L	A	0.0000
19	L	A	0.7334
20	I	A	0.0000
21	S	A	-0.7937
22	W	A	0.0000
23	D	A	-2.3831
24	A	A	-0.5312
25	G	A	0.6214
26	Y	A	1.9717
27	W	A	1.9053
28	Y	A	1.5901
29	V	A	0.0000
30	Q	A	-0.8329
31	Y	A	-0.0744
32	Y	A	0.0000
33	R	A	-0.6221
34	I	A	0.0000
35	T	A	0.0000
36	Y	A	-0.3980
37	G	A	0.0000
38	E	A	-1.6056
39	T	A	-1.5079
40	G	A	-1.3536
41	G	A	-1.4389
42	N	A	-1.5212
43	S	A	-0.8762
44	P	A	-0.4106
45	V	A	0.2659
46	Q	A	-1.1989
47	E	A	-1.8004
48	F	A	-0.7165
49	T	A	-0.1644
50	V	A	-0.0047
51	P	A	-0.3623
52	G	A	-0.0482
53	S	A	-0.2266
54	S	A	-0.4616
55	S	A	-0.5917
56	T	A	-0.2608
57	A	A	0.0000
58	T	A	0.3038
59	I	A	0.0000
60	S	A	-0.4763
61	G	A	-0.6890
62	L	A	0.0000
63	S	A	-0.9530
64	P	A	-1.1092
65	G	A	-1.2677
66	V	A	-1.3478
67	D	A	-2.6817
68	Y	A	0.0000
69	T	A	-0.9213
70	I	A	0.0000
71	T	A	-0.1701
72	V	A	0.0000
73	Y	A	-0.2017
74	A	A	0.0000
75	Y	A	-0.8193
76	Y	A	-0.7860
77	D	A	-2.3499
78	D	A	-2.4780
79	W	A	-1.0255
80	E	A	-1.8006
81	W	A	-0.5322
82	S	A	-0.3423
83	P	A	-0.2989
84	I	A	0.0375
85	S	A	-0.5386
86	I	A	-0.7162
87	N	A	-1.9145
88	Y	A	-1.7115
89	R	A	-2.6998
90	T	A	-1.3824