Project name: query_structure

Chain sequence(s)	A: VSDVPRDLEVVAATPTSLLISWDGDGHEEIRYYRITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDYTITVYAVRDEETGEFHWPPISINYRT
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                                          (00:00:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:46)

• Minimal score value: -3.8481
• Maximal score value: 1.5197
• Average score: -1.1445
• Total score value: -108.7258

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	1.3258
2	S	A	-0.2810
3	D	A	-1.8479
4	V	A	-1.4689
5	P	A	0.0000
6	R	A	-3.3740
7	D	A	-3.2882
8	L	A	0.0000
9	E	A	-2.1266
10	V	A	0.0776
11	V	A	1.5197
12	A	A	0.8773
13	A	A	0.2916
14	T	A	-0.5351
15	P	A	-1.1315
16	T	A	-1.0060
17	S	A	-0.5471
18	L	A	0.0000
19	L	A	0.7050
20	I	A	0.0000
21	S	A	-1.1319
22	W	A	0.0000
23	D	A	-3.7613
24	G	A	-3.0363
25	D	A	-3.5193
26	G	A	-2.8499
27	H	A	-3.1520
28	E	A	-3.4928
29	E	A	-3.4737
30	I	A	0.0000
31	R	A	-3.2310
32	Y	A	-1.7506
33	Y	A	0.0000
34	R	A	-0.7582
35	I	A	0.0000
36	T	A	-0.6771
37	Y	A	-0.3802
38	G	A	0.0000
39	E	A	-1.5516
40	T	A	-1.2268
41	G	A	-1.2195
42	G	A	-1.3325
43	N	A	-1.5180
44	S	A	-0.8783
45	P	A	-0.4047
46	V	A	0.2662
47	Q	A	-1.1854
48	E	A	-1.8141
49	F	A	-0.7570
50	T	A	-0.3548
51	V	A	0.0000
52	P	A	-1.2003
53	G	A	-2.3050
54	S	A	-1.7496
55	K	A	-1.9518
56	S	A	-1.6775
57	T	A	-0.7483
58	A	A	0.0000
59	T	A	0.2277
60	I	A	0.0000
61	S	A	-0.6639
62	G	A	-1.0321
63	L	A	0.0000
64	K	A	-2.3748
65	P	A	-1.6678
66	G	A	-1.4544
67	V	A	-1.4485
68	D	A	-2.0933
69	Y	A	0.0000
70	T	A	-0.7685
71	I	A	0.0000
72	T	A	-0.1811
73	V	A	0.0000
74	Y	A	-0.1409
75	A	A	0.0000
76	V	A	0.0000
77	R	A	-3.0934
78	D	A	-3.7458
79	E	A	-3.8481
80	E	A	-3.5270
81	T	A	-2.3763
82	G	A	-2.5806
83	E	A	-2.4955
84	F	A	-0.8362
85	H	A	-1.1743
86	W	A	-0.6368
87	P	A	-0.4305
88	P	A	-0.2833
89	I	A	-0.1618
90	S	A	-0.3522
91	I	A	-0.7016
92	N	A	-1.7195
93	Y	A	-1.4656
94	R	A	-2.5435
95	T	A	-1.5236