Project name: query_structure

Chain sequence(s)	A: VSDVPRDLEVVAATPTSLLISWDISNTSHGYYRITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDYTITVYAVTTRPKIGLPISINYRT
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                                          (00:00:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:57)

• Minimal score value: -3.1818
• Maximal score value: 1.8811
• Average score: -0.5984
• Total score value: -54.4536

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	1.4939
2	S	A	0.4164
3	D	A	0.1363
4	V	A	0.2266
5	P	A	0.0000
6	R	A	-2.7220
7	D	A	-3.1818
8	L	A	0.0000
9	E	A	-2.0887
10	V	A	0.0840
11	V	A	1.5318
12	A	A	0.8918
13	A	A	0.3010
14	T	A	-0.5361
15	P	A	-1.1458
16	T	A	-1.0064
17	S	A	-0.5361
18	L	A	0.0000
19	L	A	0.7367
20	I	A	0.0000
21	S	A	-1.0263
22	W	A	0.0000
23	D	A	-2.8671
24	I	A	-1.3781
25	S	A	0.0000
26	N	A	-1.3628
27	T	A	-0.7582
28	S	A	-0.8842
29	H	A	-1.3688
30	G	A	-0.5614
31	Y	A	0.1050
32	Y	A	0.0000
33	R	A	-0.6242
34	I	A	0.0000
35	T	A	0.0000
36	Y	A	-0.4307
37	G	A	0.0000
38	E	A	-1.5800
39	T	A	-1.2443
40	G	A	-1.2433
41	G	A	-1.3700
42	N	A	-1.5346
43	S	A	-0.8797
44	P	A	-0.4081
45	V	A	0.2704
46	Q	A	-1.1978
47	E	A	-1.8709
48	F	A	-0.8316
49	T	A	-0.2530
50	V	A	0.0000
51	P	A	-0.7046
52	G	A	-0.7841
53	S	A	-1.1536
54	K	A	-1.7547
55	S	A	-1.1190
56	T	A	-0.6527
57	A	A	0.0000
58	T	A	0.2342
59	I	A	0.0000
60	S	A	-0.6594
61	G	A	-1.0316
62	L	A	0.0000
63	K	A	-2.3834
64	P	A	-1.6800
65	G	A	-1.4595
66	V	A	-1.4700
67	D	A	-2.1216
68	Y	A	0.0000
69	T	A	-0.7702
70	I	A	0.0000
71	T	A	-0.1693
72	V	A	0.0000
73	Y	A	0.8499
74	A	A	0.7855
75	V	A	0.1198
76	T	A	-0.7466
77	T	A	-1.3577
78	R	A	-2.3259
79	P	A	-1.3615
80	K	A	-1.2859
81	I	A	1.2672
82	G	A	0.9731
83	L	A	1.8811
84	P	A	1.0455
85	I	A	0.2805
86	S	A	-0.2822
87	I	A	-0.6940
88	N	A	-1.7094
89	Y	A	-1.4502
90	R	A	-2.5391
91	T	A	-1.5261