Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAPAVTVVHYVITYGETGGNSPVQEFTVPGSKSTATISGLSPGVDYTITVYALLSSSHWVYESPISINYRT
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                                          (00:00:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:45)

• Minimal score value: -2.5721
• Maximal score value: 1.8351
• Average score: -0.3183
• Total score value: -29.6047

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	1.8351
2	S	A	0.7752
3	S	A	0.5913
4	V	A	0.2806
5	P	A	0.0000
6	T	A	-1.5056
7	K	A	-2.5721
8	L	A	0.0000
9	E	A	-1.8959
10	V	A	0.0920
11	V	A	1.5371
12	A	A	0.8953
13	A	A	0.2949
14	T	A	-0.3908
15	P	A	-0.8365
16	T	A	-0.5594
17	S	A	-0.3257
18	L	A	0.0000
19	L	A	0.7561
20	I	A	0.0000
21	S	A	-0.8132
22	W	A	0.0000
23	D	A	-2.3376
24	A	A	-0.9937
25	P	A	0.1641
26	A	A	0.5569
27	V	A	1.0822
28	T	A	0.4383
29	V	A	0.0000
30	V	A	0.6206
31	H	A	-0.2249
32	Y	A	0.0000
33	V	A	0.0000
34	I	A	0.0000
35	T	A	-0.4923
36	Y	A	0.0000
37	G	A	0.0000
38	E	A	-1.4184
39	T	A	-1.3100
40	G	A	-1.3853
41	G	A	-1.2702
42	N	A	-1.6684
43	S	A	-0.8367
44	P	A	-0.2729
45	V	A	0.4770
46	Q	A	-0.7582
47	E	A	-1.5309
48	F	A	-0.5882
49	T	A	-0.3272
50	V	A	0.0000
51	P	A	-0.5803
52	G	A	-0.4346
53	S	A	-0.7722
54	K	A	-1.4582
55	S	A	-1.1284
56	T	A	-0.5356
57	A	A	0.0000
58	T	A	0.3007
59	I	A	0.0000
60	S	A	-0.4761
61	G	A	-0.6899
62	L	A	0.0000
63	S	A	-0.8715
64	P	A	-1.0288
65	G	A	-1.1299
66	V	A	-1.0144
67	D	A	-1.8210
68	Y	A	0.0000
69	T	A	-0.7899
70	I	A	0.0000
71	T	A	-0.1301
72	V	A	0.0000
73	Y	A	0.3550
74	A	A	0.0000
75	L	A	0.0000
76	L	A	0.7397
77	S	A	0.2490
78	S	A	-0.0388
79	S	A	-0.3663
80	H	A	-0.1374
81	W	A	1.1738
82	V	A	1.2424
83	Y	A	1.0736
84	E	A	0.3168
85	S	A	-0.0589
86	P	A	0.0341
87	I	A	0.0564
88	S	A	-0.3478
89	I	A	-0.5499
90	N	A	-1.7464
91	Y	A	-1.5043
92	R	A	-2.3838
93	T	A	-1.2343