Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAPAVTVDHYYITYGETGHYWYYQAFAVPGSKSTATISGLSPGVDYTITVYASVLYGSRYYSPISINYRT
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                                          (00:01:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:30)

• Minimal score value: -2.6789
• Maximal score value: 2.3648
• Average score: -0.1652
• Total score value: -15.1968

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	1.8235
2	S	A	0.8665
3	S	A	1.0620
4	V	A	0.8725
5	P	A	0.0000
6	T	A	-1.6119
7	K	A	-2.6789
8	L	A	0.0000
9	E	A	-1.9114
10	V	A	0.1138
11	V	A	1.5470
12	A	A	0.8982
13	A	A	0.3249
14	T	A	-0.1981
15	P	A	-0.8084
16	T	A	-0.5388
17	S	A	-0.3188
18	L	A	0.0000
19	L	A	0.7486
20	I	A	0.0000
21	S	A	-0.9539
22	W	A	0.0000
23	D	A	-2.6169
24	A	A	-1.1993
25	P	A	0.0826
26	A	A	0.5104
27	V	A	0.6957
28	T	A	0.0213
29	V	A	-0.4632
30	D	A	-1.6617
31	H	A	-1.2719
32	Y	A	0.0000
33	Y	A	0.6248
34	I	A	0.0000
35	T	A	0.0000
36	Y	A	0.0000
37	G	A	0.0000
38	E	A	-0.6891
39	T	A	-0.9740
40	G	A	-0.5494
41	H	A	0.2630
42	Y	A	2.0087
43	W	A	2.3648
44	Y	A	2.3481
45	Y	A	1.9740
46	Q	A	0.3444
47	A	A	0.4353
48	F	A	0.5111
49	A	A	0.3539
50	V	A	0.0000
51	P	A	-1.2762
52	G	A	-1.5455
53	S	A	-1.4722
54	K	A	-2.2275
55	S	A	-1.4388
56	T	A	-0.7292
57	A	A	0.0000
58	T	A	0.2392
59	I	A	0.0000
60	S	A	-0.4776
61	G	A	-0.6886
62	L	A	0.0000
63	S	A	-0.9142
64	P	A	-1.0754
65	G	A	-1.2305
66	V	A	-1.1967
67	D	A	-2.4654
68	Y	A	0.0000
69	T	A	-0.8738
70	I	A	0.0000
71	T	A	0.1405
72	V	A	0.0000
73	Y	A	0.6366
74	A	A	0.0000
75	S	A	0.2097
76	V	A	0.9071
77	L	A	1.6135
78	Y	A	1.7866
79	G	A	0.3411
80	S	A	0.0524
81	R	A	-0.6122
82	Y	A	1.1033
83	Y	A	0.9207
84	S	A	0.6595
85	P	A	0.5100
86	I	A	0.2210
87	S	A	-0.5077
88	I	A	-0.7288
89	N	A	-1.8680
90	Y	A	-1.6360
91	R	A	-2.5935
92	T	A	-1.3296