Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAPAVTVSYYVITYGETGSPYWHYQTFTVPGSKSTATISGLKPGVDYTITVYAYSPYYPAPYRSSPISINYRT
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                                          (00:00:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:34)

• Minimal score value: -2.6755
• Maximal score value: 1.7871
• Average score: -0.3247
• Total score value: -30.8425

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	1.7871
2	S	A	0.7974
3	S	A	0.4763
4	V	A	0.1997
5	P	A	0.0000
6	T	A	-1.6413
7	K	A	-2.6755
8	L	A	0.0000
9	E	A	-1.9064
10	V	A	0.1465
11	V	A	1.5607
12	A	A	0.9124
13	A	A	0.3263
14	T	A	-0.3302
15	P	A	-1.1016
16	T	A	-0.9890
17	S	A	-0.5175
18	L	A	0.0000
19	L	A	0.7814
20	I	A	0.0000
21	S	A	-0.9609
22	W	A	0.0000
23	D	A	-2.6663
24	A	A	-1.2467
25	P	A	0.0278
26	A	A	0.4499
27	V	A	0.6873
28	T	A	0.2115
29	V	A	0.0927
30	S	A	0.2126
31	Y	A	-0.2142
32	Y	A	0.0000
33	V	A	0.1420
34	I	A	0.0000
35	T	A	0.0000
36	Y	A	-0.4449
37	G	A	0.0000
38	E	A	-1.7592
39	T	A	-1.0870
40	G	A	-0.6867
41	S	A	-0.3427
42	P	A	0.2951
43	Y	A	1.1880
44	W	A	1.1136
45	H	A	-0.4030
46	Y	A	-0.2967
47	Q	A	-0.9483
48	T	A	-0.2896
49	F	A	0.2597
50	T	A	0.2940
51	V	A	0.0000
52	P	A	-0.6512
53	G	A	-0.6098
54	S	A	-1.0694
55	K	A	-1.9992
56	S	A	-1.3791
57	T	A	-0.7508
58	A	A	0.0000
59	T	A	0.2499
60	I	A	0.0000
61	S	A	-0.6562
62	G	A	-1.0262
63	L	A	0.0000
64	K	A	-2.3875
65	P	A	-1.6354
66	G	A	-1.4382
67	V	A	-1.4574
68	D	A	-2.1202
69	Y	A	0.0000
70	T	A	-1.0000
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	0.0965
77	S	A	0.0000
78	P	A	0.5448
79	Y	A	1.4042
80	Y	A	1.6694
81	P	A	0.8405
82	A	A	0.6278
83	P	A	0.5800
84	Y	A	0.7118
85	R	A	-1.0574
86	S	A	-0.5402
87	S	A	-0.4030
88	P	A	-0.3154
89	I	A	0.0279
90	S	A	-0.5434
91	I	A	-0.7117
92	N	A	-1.7613
93	Y	A	-1.4973
94	R	A	-2.5451
95	T	A	-1.4942