Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAGGYYVQYYRITYGETGGNSPVQEFTVPGSSSTATISGLKPGVDYTITVYAWDWEWDYWFYYSPISINYRT
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                                          (00:00:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:35)

• Minimal score value: -2.6528
• Maximal score value: 3.5291
• Average score: -0.2037
• Total score value: -19.1486

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	1.8153
2	S	A	1.1842
3	S	A	1.4778
4	V	A	0.6682
5	P	A	0.0000
6	T	A	-1.6584
7	K	A	-2.6528
8	L	A	0.0000
9	E	A	-1.8892
10	V	A	0.0883
11	V	A	1.5275
12	A	A	0.8894
13	A	A	0.2879
14	T	A	-0.5295
15	P	A	-1.1448
16	T	A	-1.0066
17	S	A	-0.5322
18	L	A	0.0000
19	L	A	0.7332
20	I	A	0.0000
21	S	A	-0.8003
22	W	A	0.0000
23	D	A	-2.6077
24	A	A	-0.8701
25	G	A	-0.0088
26	G	A	0.6175
27	Y	A	1.7959
28	Y	A	1.7058
29	V	A	0.0000
30	Q	A	0.2273
31	Y	A	0.1811
32	Y	A	0.0000
33	R	A	-0.4770
34	I	A	0.0000
35	T	A	0.0000
36	Y	A	-0.3948
37	G	A	0.0000
38	E	A	-1.5587
39	T	A	-1.2333
40	G	A	-1.3226
41	G	A	-1.2285
42	N	A	-1.6587
43	S	A	-0.8546
44	P	A	-0.3642
45	V	A	0.3087
46	Q	A	-1.1871
47	E	A	-1.8202
48	F	A	-0.7145
49	T	A	-0.2016
50	V	A	0.0171
51	P	A	-0.3083
52	G	A	-0.0100
53	S	A	-0.1843
54	S	A	-0.4692
55	S	A	-0.6493
56	T	A	-0.2804
57	A	A	0.0000
58	T	A	0.2511
59	I	A	0.0000
60	S	A	-0.6578
61	G	A	-1.0308
62	L	A	0.0000
63	K	A	-2.3525
64	P	A	-1.6639
65	G	A	-1.4554
66	V	A	-1.4170
67	D	A	-1.9049
68	Y	A	-1.1861
69	T	A	-0.6983
70	I	A	0.0000
71	T	A	-0.3493
72	V	A	0.0000
73	Y	A	0.5343
74	A	A	0.7901
75	W	A	0.5562
76	D	A	0.0038
77	W	A	0.1797
78	E	A	-1.0265
79	W	A	0.1003
80	D	A	-0.2897
81	Y	A	1.7697
82	W	A	2.9772
83	F	A	3.5291
84	Y	A	3.2833
85	Y	A	2.5507
86	S	A	1.1958
87	P	A	0.5695
88	I	A	0.0436
89	S	A	-0.5254
90	I	A	-0.7045
91	N	A	-1.6782
92	Y	A	-1.4497
93	R	A	-2.4949
94	T	A	-1.5056