Project name: query_structure

Chain sequence(s)	A: VSDVPRDLEVVAATPTSLLISWDAPAVTVDHYVITYGETGVGWVPGQTFTVPGSKSTATISGLKPGVDYTITVYAWNASIFSYSPISINYRT
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                                          (00:00:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:31)

• Minimal score value: -3.5848
• Maximal score value: 2.5809
• Average score: -0.3311
• Total score value: -30.457

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	1.7244
2	S	A	0.4546
3	D	A	0.3334
4	V	A	-0.0602
5	P	A	0.0000
6	R	A	-3.5515
7	D	A	-3.5848
8	L	A	0.0000
9	E	A	-2.1813
10	V	A	0.1121
11	V	A	1.5524
12	A	A	0.9045
13	A	A	0.3330
14	T	A	-0.3435
15	P	A	-1.1219
16	T	A	-1.0024
17	S	A	-0.5314
18	L	A	0.0000
19	L	A	0.7567
20	I	A	0.0000
21	S	A	-1.1933
22	W	A	0.0000
23	D	A	-3.3634
24	A	A	-1.7424
25	P	A	-0.5064
26	A	A	0.1962
27	V	A	0.5275
28	T	A	-0.3049
29	V	A	0.0000
30	D	A	-1.6967
31	H	A	-1.2244
32	Y	A	0.0000
33	V	A	0.5196
34	I	A	0.0000
35	T	A	-0.2313
36	Y	A	-0.4762
37	G	A	-0.3593
38	E	A	-0.8337
39	T	A	-0.6254
40	G	A	0.1701
41	V	A	1.4183
42	G	A	0.8711
43	W	A	1.5444
44	V	A	1.2588
45	P	A	0.1160
46	G	A	-0.1243
47	Q	A	-1.1245
48	T	A	-0.4009
49	F	A	0.2447
50	T	A	0.2085
51	V	A	0.0000
52	P	A	-1.1756
53	G	A	-1.4416
54	S	A	-1.3982
55	K	A	-2.0272
56	S	A	-1.4231
57	T	A	-0.7391
58	A	A	0.0000
59	T	A	0.2399
60	I	A	0.0000
61	S	A	-0.7849
62	G	A	-1.1577
63	L	A	0.0000
64	K	A	-2.3912
65	P	A	-1.6578
66	G	A	-1.4412
67	V	A	-1.4441
68	D	A	-1.8976
69	Y	A	0.0000
70	T	A	-0.8372
71	I	A	0.0000
72	T	A	-0.0089
73	V	A	0.0000
74	Y	A	0.7699
75	A	A	0.0000
76	W	A	0.5943
77	N	A	0.0000
78	A	A	0.7266
79	S	A	0.7018
80	I	A	1.9167
81	F	A	2.5809
82	S	A	1.7478
83	Y	A	1.8304
84	S	A	0.0000
85	P	A	0.2741
86	I	A	-0.0617
87	S	A	-0.6700
88	I	A	-0.7301
89	N	A	-1.7372
90	Y	A	-1.4557
91	R	A	-2.5222
92	T	A	-1.4993