Project name: query_structure

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

• Minimal score value: -2.6717
• Maximal score value: 2.5029
• Average score: -0.2717
• Total score value: -24.4507

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	1.7811
2	S	A	0.8180
3	S	A	0.7446
4	V	A	0.6666
5	P	A	0.0000
6	T	A	-1.6435
7	K	A	-2.6717
8	L	A	0.0000
9	E	A	-1.9016
10	V	A	0.1430
11	V	A	1.5542
12	A	A	0.9041
13	A	A	0.3299
14	T	A	-0.3486
15	P	A	-1.1291
16	T	A	-1.0069
17	S	A	-0.5340
18	L	A	0.0000
19	L	A	0.7552
20	I	A	0.0000
21	S	A	-0.9508
22	W	A	0.0000
23	D	A	-2.6521
24	A	A	-1.2649
25	P	A	0.0243
26	A	A	0.4621
27	V	A	1.0341
28	T	A	0.7257
29	V	A	1.3920
30	L	A	2.5029
31	Y	A	1.7771
32	Y	A	0.0000
33	F	A	0.5496
34	I	A	0.0000
35	T	A	-0.6031
36	Y	A	0.0000
37	G	A	0.0000
38	E	A	-1.5117
39	T	A	-1.2841
40	G	A	-1.3141
41	H	A	-1.5523
42	G	A	-0.9893
43	S	A	-0.6596
44	A	A	-0.2177
45	Y	A	-0.0222
46	Q	A	-1.2797
47	E	A	-1.6823
48	F	A	-0.3053
49	A	A	0.2202
50	V	A	0.0000
51	P	A	-0.0337
52	G	A	0.2404
53	S	A	-0.7367
54	K	A	-1.9875
55	S	A	-1.3694
56	T	A	-0.7620
57	A	A	0.0000
58	T	A	0.2431
59	I	A	0.0000
60	S	A	-0.6604
61	G	A	-1.0267
62	L	A	0.0000
63	K	A	-2.3520
64	P	A	-1.6542
65	G	A	-1.4397
66	V	A	-1.3759
67	D	A	-2.0849
68	Y	A	0.0000
69	T	A	-0.7763
70	I	A	0.0000
71	T	A	-0.1896
72	V	A	0.0000
73	Y	A	0.8675
74	A	A	0.0000
75	L	A	2.0686
76	W	A	1.7547
77	Y	A	1.3827
78	K	A	-0.6096
79	G	A	0.7333
80	I	A	2.2899
81	T	A	0.0000
82	S	A	0.3465
83	P	A	0.2215
84	I	A	-0.0227
85	S	A	-0.5871
86	I	A	-0.7130
87	N	A	-1.6886
88	Y	A	-1.4041
89	R	A	-2.4863
90	T	A	-1.4986