Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAPAVTVDHYVITYGETGGNSPVQEFTVPGSKSTATISGLSPGVDYTITVYAWVSDEYTHGYYSYSPISINYRT
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                                          (00:00:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:00)

• Minimal score value: -2.6938
• Maximal score value: 1.7677
• Average score: -0.4364
• Total score value: -41.8967

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	1.7677
2	S	A	0.7761
3	S	A	0.6296
4	V	A	0.2393
5	P	A	0.0000
6	T	A	-1.6605
7	K	A	-2.6484
8	L	A	0.0000
9	E	A	-1.9446
10	V	A	0.0841
11	V	A	1.5254
12	A	A	0.8943
13	A	A	0.3089
14	T	A	-0.1904
15	P	A	-0.7997
16	T	A	-0.5312
17	S	A	-0.3142
18	L	A	0.0000
19	L	A	0.7551
20	I	A	0.0000
21	S	A	-0.9552
22	W	A	0.0000
23	D	A	-2.6938
24	A	A	-1.2441
25	P	A	0.0440
26	A	A	0.4379
27	V	A	0.5687
28	T	A	-0.1704
29	V	A	-0.4545
30	D	A	-1.5152
31	H	A	-1.0191
32	Y	A	0.0000
33	V	A	0.0258
34	I	A	0.0000
35	T	A	-0.3491
36	Y	A	-0.2878
37	G	A	0.0000
38	E	A	-1.4684
39	T	A	-1.4095
40	G	A	-1.3272
41	G	A	-1.4409
42	N	A	-1.5445
43	S	A	-0.8378
44	P	A	-0.3007
45	V	A	0.4847
46	Q	A	-0.7589
47	E	A	-1.4722
48	F	A	-0.5094
49	T	A	-0.1277
50	V	A	0.0000
51	P	A	-1.1746
52	G	A	-1.3492
53	S	A	-1.3804
54	K	A	-1.9732
55	S	A	-1.4115
56	T	A	-0.7347
57	A	A	0.0000
58	T	A	0.2983
59	I	A	0.0000
60	S	A	-0.4705
61	G	A	-0.6860
62	L	A	0.0000
63	S	A	-0.9007
64	P	A	-1.0593
65	G	A	-1.1906
66	V	A	-1.1820
67	D	A	-2.3850
68	Y	A	0.0000
69	T	A	-0.8573
70	I	A	0.0000
71	T	A	-0.0212
72	V	A	0.0000
73	Y	A	0.7914
74	A	A	0.0000
75	W	A	0.6290
76	V	A	0.2187
77	S	A	-0.5501
78	D	A	-0.7573
79	E	A	-1.6230
80	Y	A	-0.0386
81	T	A	-0.2845
82	H	A	-1.1041
83	G	A	-0.1195
84	Y	A	0.7092
85	Y	A	1.7016
86	S	A	1.1411
87	Y	A	0.9311
88	S	A	0.2702
89	P	A	0.2649
90	I	A	0.1636
91	S	A	-0.3238
92	I	A	-0.7251
93	N	A	-1.8407
94	Y	A	-1.5934
95	R	A	-2.5498
96	T	A	-1.2959