Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDADEAEWVEYYRITYGETGGNSPVQEFTVPGYYSTATISGLKPGVDYTITVYAYYDYGYEYYDSPISINYRT
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                                          (00:00:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:42)

• Minimal score value: -2.5567
• Maximal score value: 1.7758
• Average score: -0.469
• Total score value: -44.0897

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	1.4450
2	S	A	0.4275
3	S	A	0.2111
4	V	A	0.0745
5	P	A	0.0000
6	T	A	-1.6748
7	K	A	-2.4189
8	L	A	0.0000
9	E	A	-1.8550
10	V	A	0.1033
11	V	A	1.5421
12	A	A	0.9099
13	A	A	0.3069
14	T	A	-0.3547
15	P	A	-1.1827
16	T	A	-1.0419
17	S	A	-0.5379
18	L	A	0.0000
19	L	A	0.7865
20	I	A	0.0000
21	S	A	-0.4897
22	W	A	0.0000
23	D	A	-2.2362
24	A	A	-1.5085
25	D	A	-2.0454
26	E	A	-1.3159
27	A	A	-1.0951
28	E	A	-1.7274
29	W	A	-0.7385
30	V	A	0.0000
31	E	A	-1.8677
32	Y	A	-0.3403
33	Y	A	0.0000
34	R	A	-0.6554
35	I	A	0.0000
36	T	A	0.0000
37	Y	A	-0.2802
38	G	A	0.0000
39	E	A	-1.5687
40	T	A	-1.2580
41	G	A	-1.2358
42	G	A	-1.4227
43	N	A	-1.5643
44	S	A	-0.8796
45	P	A	-0.3089
46	V	A	0.4784
47	Q	A	-0.7739
48	E	A	-1.5905
49	F	A	-0.6384
50	T	A	-0.2674
51	V	A	0.0000
52	P	A	0.2486
53	G	A	0.0000
54	Y	A	1.4106
55	Y	A	1.7758
56	S	A	0.5732
57	T	A	0.4161
58	A	A	0.0000
59	T	A	0.3106
60	I	A	0.0000
61	S	A	-0.6508
62	G	A	-1.0398
63	L	A	0.0000
64	K	A	-2.4460
65	P	A	-1.7951
66	G	A	-1.5438
67	V	A	-1.5340
68	D	A	-2.1098
69	Y	A	0.0000
70	T	A	-0.7712
71	I	A	0.0000
72	T	A	-0.3776
73	V	A	0.0000
74	Y	A	0.0159
75	A	A	0.0000
76	Y	A	-0.2085
77	Y	A	0.0000
78	D	A	-1.1776
79	Y	A	-0.0196
80	G	A	-0.2695
81	Y	A	0.6056
82	E	A	-0.1393
83	Y	A	0.9638
84	Y	A	0.9492
85	D	A	-0.1332
86	S	A	0.1409
87	P	A	-0.1012
88	I	A	-0.0076
89	S	A	-0.5519
90	I	A	-0.7247
91	N	A	-1.7140
92	Y	A	-1.4731
93	R	A	-2.5567
94	T	A	-1.5658