Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAPAVTVVYYVITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDYTITVYAYSDQVEYYEYFYGSPISINYRT
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                                          (00:01:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:22)

• Minimal score value: -2.7027
• Maximal score value: 2.3658
• Average score: -0.3431
• Total score value: -32.9389

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	1.7841
2	S	A	0.7281
3	S	A	0.9788
4	V	A	0.3159
5	P	A	0.0000
6	T	A	-1.7003
7	K	A	-2.6621
8	L	A	0.0000
9	E	A	-1.9321
10	V	A	0.1010
11	V	A	1.5379
12	A	A	0.8979
13	A	A	0.2989
14	T	A	-0.3406
15	P	A	-1.1186
16	T	A	-0.9951
17	S	A	-0.5286
18	L	A	0.0000
19	L	A	0.7555
20	I	A	0.0000
21	S	A	-0.9869
22	W	A	0.0000
23	D	A	-2.7027
24	A	A	-1.2521
25	P	A	-0.0294
26	A	A	0.4355
27	V	A	0.4726
28	T	A	-0.1749
29	V	A	-0.0619
30	V	A	0.1229
31	Y	A	0.1195
32	Y	A	0.0000
33	V	A	0.1857
34	I	A	0.0000
35	T	A	-0.3724
36	Y	A	-0.2905
37	G	A	0.0000
38	E	A	-1.5479
39	T	A	-1.2631
40	G	A	-1.2411
41	G	A	-1.4277
42	N	A	-1.5369
43	S	A	-0.8319
44	P	A	-0.3153
45	V	A	0.4443
46	Q	A	-0.8282
47	E	A	-1.4866
48	F	A	-0.4768
49	T	A	-0.0603
50	V	A	0.0000
51	P	A	-0.4691
52	G	A	-0.3102
53	S	A	-0.8996
54	K	A	-1.9121
55	S	A	-1.4114
56	T	A	-0.7634
57	A	A	0.0000
58	T	A	0.2425
59	I	A	0.0000
60	S	A	-0.6569
61	G	A	-1.0282
62	L	A	0.0000
63	K	A	-2.3608
64	P	A	-1.6477
65	G	A	-1.4450
66	V	A	-1.4056
67	D	A	-2.1010
68	Y	A	0.0000
69	T	A	-0.7935
70	I	A	0.0000
71	T	A	-0.0454
72	V	A	0.0000
73	Y	A	0.7189
74	A	A	0.0000
75	Y	A	0.0000
76	S	A	0.3355
77	D	A	-1.2588
78	Q	A	-0.9144
79	V	A	0.2490
80	E	A	-0.7590
81	Y	A	1.0605
82	Y	A	1.3057
83	E	A	0.3097
84	Y	A	1.7481
85	F	A	2.3028
86	Y	A	2.3658
87	G	A	1.3757
88	S	A	0.4702
89	P	A	0.3288
90	I	A	0.0840
91	S	A	-0.5230
92	I	A	-0.7230
93	N	A	-1.7458
94	Y	A	-1.4987
95	R	A	-2.5374
96	T	A	-1.6407