Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDASSYYGVVSYYRITYGETGGNSPVQEFTVPGYSSTATISGLKPGVDYTITVYASYYYWYTSYTKSPISINYRT
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                                          (00:01:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:13)

• Minimal score value: -2.6435
• Maximal score value: 2.5556
• Average score: -0.1356
• Total score value: -13.0193

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	1.8616
2	S	A	0.7193
3	S	A	0.5235
4	V	A	0.0435
5	P	A	0.0000
6	T	A	-1.6035
7	K	A	-2.6435
8	L	A	0.0000
9	E	A	-1.9599
10	V	A	0.0401
11	V	A	1.4933
12	A	A	0.8620
13	A	A	0.2754
14	T	A	-0.5437
15	P	A	-1.1459
16	T	A	-1.0065
17	S	A	-0.5533
18	L	A	0.0000
19	L	A	0.6999
20	I	A	0.0000
21	S	A	-0.8134
22	W	A	0.0000
23	D	A	-2.5676
24	A	A	-0.5508
25	S	A	0.0910
26	S	A	0.6077
27	Y	A	1.7839
28	Y	A	1.4044
29	G	A	1.3439
30	V	A	2.3928
31	V	A	0.0000
32	S	A	1.1444
33	Y	A	0.6796
34	Y	A	0.0000
35	R	A	-1.0399
36	I	A	0.0000
37	T	A	-0.3917
38	Y	A	-0.0851
39	G	A	0.0000
40	E	A	-1.4598
41	T	A	-1.1887
42	G	A	-1.2076
43	G	A	-1.3030
44	N	A	-1.5054
45	S	A	-0.8137
46	P	A	-0.2277
47	V	A	0.6150
48	Q	A	-0.5119
49	E	A	-1.1199
50	F	A	-0.5595
51	T	A	-0.4122
52	V	A	0.0000
53	P	A	0.1882
54	G	A	0.8779
55	Y	A	1.5474
56	S	A	0.3469
57	S	A	-0.2562
58	T	A	-0.1021
59	A	A	0.0000
60	T	A	0.2768
61	I	A	0.0000
62	S	A	-0.6679
63	G	A	-1.0378
64	L	A	0.0000
65	K	A	-2.3459
66	P	A	-1.6360
67	G	A	-1.4072
68	V	A	-1.3570
69	D	A	-1.9813
70	Y	A	0.0000
71	T	A	-0.7140
72	I	A	0.0000
73	T	A	-0.1807
74	V	A	0.0000
75	Y	A	-0.1706
76	A	A	0.0000
77	S	A	0.0000
78	Y	A	0.0000
79	Y	A	2.5556
80	Y	A	2.2516
81	W	A	2.3046
82	Y	A	2.2998
83	T	A	1.4868
84	S	A	1.1398
85	Y	A	1.0829
86	T	A	0.0870
87	K	A	-0.3699
88	S	A	-0.2824
89	P	A	-0.2045
90	I	A	0.0281
91	S	A	-0.3248
92	I	A	-0.6955
93	N	A	-1.7029
94	Y	A	-1.4411
95	R	A	-2.4915
96	T	A	-1.4905