Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAPAVTVSYYVITYGETGGSYWHYQTFKVPGSKSTATISGLKPGVDYTITVYAYSPYYPAPYRSSPISINYRT
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                                          (00:01:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:27)

• Minimal score value: -2.5399
• Maximal score value: 1.7874
• Average score: -0.3398
• Total score value: -32.2828

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	1.7874
2	S	A	0.7945
3	S	A	0.4841
4	V	A	0.2923
5	P	A	0.0000
6	T	A	-1.2639
7	K	A	-2.3669
8	L	A	0.0000
9	E	A	-1.7982
10	V	A	0.1280
11	V	A	1.5481
12	A	A	0.8997
13	A	A	0.3228
14	T	A	-0.3361
15	P	A	-1.1102
16	T	A	-0.9954
17	S	A	-0.5291
18	L	A	0.0000
19	L	A	0.7570
20	I	A	0.0000
21	S	A	-0.7588
22	W	A	0.0000
23	D	A	-1.6862
24	A	A	-0.7717
25	P	A	0.2673
26	A	A	0.5682
27	V	A	0.7022
28	T	A	0.2092
29	V	A	0.0579
30	S	A	0.1531
31	Y	A	-0.7750
32	Y	A	0.0000
33	V	A	-0.4924
34	I	A	0.0000
35	T	A	0.0000
36	Y	A	-0.4163
37	G	A	0.0000
38	E	A	-1.7722
39	T	A	-1.1342
40	G	A	-0.7963
41	G	A	-0.6414
42	S	A	0.2534
43	Y	A	1.1735
44	W	A	1.1117
45	H	A	-0.4090
46	Y	A	-0.2747
47	Q	A	-0.9346
48	T	A	-0.7098
49	F	A	-0.4825
50	K	A	-1.3557
51	V	A	0.0000
52	P	A	-1.0947
53	G	A	-0.8977
54	S	A	-1.1163
55	K	A	-1.9614
56	S	A	-1.1924
57	T	A	-0.6492
58	A	A	0.0000
59	T	A	0.2430
60	I	A	0.0000
61	S	A	-0.6607
62	G	A	-1.0274
63	L	A	0.0000
64	K	A	-2.3867
65	P	A	-1.6509
66	G	A	-1.4491
67	V	A	-1.4561
68	D	A	-2.1498
69	Y	A	0.0000
70	T	A	-1.0110
71	I	A	0.0000
72	T	A	0.0000
73	V	A	0.0000
74	Y	A	0.0000
75	A	A	0.0000
76	Y	A	-0.0974
77	S	A	0.0000
78	P	A	0.5817
79	Y	A	1.5159
80	Y	A	1.7227
81	P	A	0.8686
82	A	A	0.6751
83	P	A	0.6416
84	Y	A	0.7693
85	R	A	-1.0486
86	S	A	0.0000
87	S	A	-0.3974
88	P	A	-0.2957
89	I	A	0.0473
90	S	A	-0.5384
91	I	A	-0.7054
92	N	A	-1.7459
93	Y	A	-1.4768
94	R	A	-2.5399
95	T	A	-1.4989