Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAPAVTVDYYFITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDYTITVYAWYGYELYESSPISINYRT
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                                          (00:00:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:33)

• Minimal score value: -2.6525
• Maximal score value: 1.8417
• Average score: -0.4375
• Total score value: -40.2526

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	1.8417
2	S	A	0.8219
3	S	A	0.7492
4	V	A	0.1656
5	P	A	0.0000
6	T	A	-1.6447
7	K	A	-2.6337
8	L	A	0.0000
9	E	A	-1.9207
10	V	A	0.1117
11	V	A	1.5485
12	A	A	0.9044
13	A	A	0.3070
14	T	A	-0.3598
15	P	A	-1.1857
16	T	A	-1.0450
17	S	A	-0.5423
18	L	A	0.0000
19	L	A	0.7669
20	I	A	0.0000
21	S	A	-0.9676
22	W	A	0.0000
23	D	A	-2.6525
24	A	A	-1.2032
25	P	A	0.1124
26	A	A	0.5997
27	V	A	0.8345
28	T	A	0.0050
29	V	A	-0.3448
30	D	A	-1.1890
31	Y	A	0.1022
32	Y	A	0.0000
33	F	A	0.3077
34	I	A	0.0000
35	T	A	-0.3480
36	Y	A	-0.2186
37	G	A	0.0000
38	E	A	-1.4636
39	T	A	-1.2225
40	G	A	-1.3057
41	G	A	-1.2094
42	N	A	-1.6401
43	S	A	-0.7793
44	P	A	-0.2352
45	V	A	0.5326
46	Q	A	-0.7489
47	E	A	-1.4577
48	F	A	-0.4551
49	T	A	0.2435
50	V	A	0.0000
51	P	A	-0.6622
52	G	A	-0.8586
53	S	A	-1.2172
54	K	A	-2.0447
55	S	A	-1.3107
56	T	A	-0.7532
57	A	A	0.0000
58	T	A	0.2444
59	I	A	0.0000
60	S	A	-0.6538
61	G	A	-1.0420
62	L	A	0.0000
63	K	A	-2.4269
64	P	A	-1.8132
65	G	A	-1.5489
66	V	A	-1.5115
67	D	A	-2.0021
68	Y	A	-1.2036
69	T	A	-0.6887
70	I	A	0.0000
71	T	A	-0.2000
72	V	A	0.0000
73	Y	A	0.5689
74	A	A	0.0000
75	W	A	0.6971
76	Y	A	0.3292
77	G	A	-0.0064
78	Y	A	0.6568
79	E	A	-0.2618
80	L	A	1.3961
81	Y	A	1.3701
82	E	A	0.2527
83	S	A	0.0000
84	S	A	-0.1264
85	P	A	-0.0560
86	I	A	0.0879
87	S	A	-0.5307
88	I	A	-0.7054
89	N	A	-1.6908
90	Y	A	-1.4709
91	R	A	-2.5480
92	T	A	-1.7035