Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLVSWDAPAVTVVFYDITYGETGGNSPVQEFTVSGSKSTATISGLKPGVDYTITVYAKYLFWKGYSSPISINYRT
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                                          (00:01:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:30)

• Minimal score value: -2.5945
• Maximal score value: 2.9929
• Average score: -0.2061
• Total score value: -18.9582

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	1.7703
2	S	A	0.7445
3	S	A	0.6402
4	V	A	0.4675
5	P	A	0.0000
6	T	A	-1.5536
7	K	A	-2.5945
8	L	A	0.0000
9	E	A	-1.8879
10	V	A	0.1033
11	V	A	1.5327
12	A	A	0.8892
13	A	A	0.2909
14	T	A	-0.3463
15	P	A	-1.1084
16	T	A	-0.9906
17	S	A	-0.5316
18	L	A	0.0000
19	L	A	0.7278
20	V	A	0.0000
21	S	A	-0.8840
22	W	A	0.0000
23	D	A	-2.3881
24	A	A	-1.0956
25	P	A	0.0638
26	A	A	0.4829
27	V	A	0.9967
28	T	A	1.0242
29	V	A	1.3293
30	V	A	1.8551
31	F	A	1.5688
32	Y	A	0.0000
33	D	A	-0.0164
34	I	A	0.0000
35	T	A	-0.4604
36	Y	A	-0.2851
37	G	A	0.0000
38	E	A	-1.5498
39	T	A	-1.2507
40	G	A	-1.2460
41	G	A	-1.4339
42	N	A	-1.5615
43	S	A	-0.8857
44	P	A	-0.3280
45	V	A	0.4409
46	Q	A	-0.8202
47	E	A	-1.5785
48	F	A	-0.5390
49	T	A	0.0872
50	V	A	0.3181
51	S	A	0.0734
52	G	A	0.2315
53	S	A	-0.5245
54	K	A	-1.3749
55	S	A	-1.0323
56	T	A	-0.5941
57	A	A	0.0000
58	T	A	0.2586
59	I	A	0.0000
60	S	A	-0.6595
61	G	A	-1.0262
62	L	A	0.0000
63	K	A	-2.3525
64	P	A	-1.6362
65	G	A	-1.4298
66	V	A	-1.3798
67	D	A	-2.0840
68	Y	A	0.0000
69	T	A	-0.7713
70	I	A	0.0000
71	T	A	-0.0928
72	V	A	0.0000
73	Y	A	0.6296
74	A	A	0.0000
75	K	A	1.1130
76	Y	A	2.2819
77	L	A	2.9929
78	F	A	2.9750
79	W	A	1.8017
80	K	A	-0.3813
81	G	A	0.2855
82	Y	A	0.9946
83	S	A	0.6248
84	S	A	0.1131
85	P	A	0.2797
86	I	A	0.1262
87	S	A	-0.4965
88	I	A	-0.7109
89	N	A	-1.7244
90	Y	A	-1.4638
91	R	A	-2.5104
92	T	A	-1.4921