Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAGWYEVEYYRITYGETGGNSPVQEFTVPGSSSTATISGLKPGVDYTITVYAWQWRYYYNPISINYRT
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:17)

• Minimal score value: -2.622
• Maximal score value: 2.059
• Average score: -0.4525
• Total score value: -40.7206

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	2.0590
2	S	A	0.8946
3	S	A	0.7778
4	V	A	0.2637
5	P	A	0.0000
6	T	A	-1.6611
7	K	A	-2.6220
8	L	A	0.0000
9	E	A	-1.9258
10	V	A	0.0878
11	V	A	1.5223
12	A	A	0.8787
13	A	A	0.3116
14	T	A	-0.3505
15	P	A	-1.1208
16	T	A	-1.0063
17	S	A	-0.5545
18	L	A	0.0000
19	L	A	0.6922
20	I	A	0.0000
21	S	A	-0.7955
22	W	A	0.0000
23	D	A	-2.3797
24	A	A	-0.8630
25	G	A	0.4890
26	W	A	1.5424
27	Y	A	0.9516
28	E	A	-1.1961
29	V	A	-0.7814
30	E	A	-1.6966
31	Y	A	-0.7435
32	Y	A	0.0000
33	R	A	-0.5859
34	I	A	0.0000
35	T	A	0.0000
36	Y	A	0.0000
37	G	A	0.0000
38	E	A	-1.6024
39	T	A	-1.3123
40	G	A	-1.2632
41	G	A	-1.4502
42	N	A	-1.5471
43	S	A	-0.8567
44	P	A	-0.3402
45	V	A	0.3826
46	Q	A	-0.9353
47	E	A	-1.7269
48	F	A	-0.7094
49	T	A	-0.2362
50	V	A	-0.1915
51	P	A	-0.6141
52	G	A	-1.0315
53	S	A	-0.8258
54	S	A	-0.5548
55	S	A	-0.5883
56	T	A	-0.2473
57	A	A	0.0000
58	T	A	0.2875
59	I	A	0.0000
60	S	A	-0.6758
61	G	A	-1.0360
62	L	A	0.0000
63	K	A	-2.3831
64	P	A	-1.6780
65	G	A	-1.4747
66	V	A	-1.4666
67	D	A	-2.2031
68	Y	A	0.0000
69	T	A	-0.8402
70	I	A	0.0000
71	T	A	-0.3567
72	V	A	0.0000
73	Y	A	0.2613
74	A	A	0.0000
75	W	A	0.2840
76	Q	A	0.1554
77	W	A	0.3589
78	R	A	-0.3272
79	Y	A	1.3057
80	Y	A	1.6169
81	Y	A	0.5429
82	N	A	-0.5819
83	P	A	-0.2143
84	I	A	-0.1312
85	S	A	-0.6230
86	I	A	-0.7220
87	N	A	-1.7618
88	Y	A	-1.4991
89	R	A	-2.5658
90	T	A	-1.5301