Project name: query_structure

Chain sequence(s)	A: VSDVPRDLEVVAATPTSLLISWDPPRCRRIRYYRITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDYTITVYAVTGMPGLKIPRKPISINYRT
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.                                          (00:00:45)

• Minimal score value: -3.439
• Maximal score value: 1.5095
• Average score: -0.8008
• Total score value: -76.0752

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	1.3560
2	S	A	-0.1418
3	D	A	-1.0151
4	V	A	-0.8382
5	P	A	0.0000
6	R	A	-2.4233
7	D	A	-2.8228
8	L	A	0.0000
9	E	A	-1.9376
10	V	A	0.0749
11	V	A	1.5095
12	A	A	0.8669
13	A	A	0.2762
14	T	A	-0.6028
15	P	A	-1.1563
16	T	A	-1.0130
17	S	A	-0.5562
18	L	A	0.0000
19	L	A	0.6885
20	I	A	0.0000
21	S	A	-0.8920
22	W	A	0.0000
23	D	A	-2.4045
24	P	A	-1.9291
25	P	A	0.0000
26	R	A	-2.5073
27	C	A	-2.0625
28	R	A	-3.4390
29	R	A	-3.2773
30	I	A	-2.1939
31	R	A	-2.2811
32	Y	A	-1.0811
33	Y	A	0.0000
34	R	A	-0.8219
35	I	A	0.0000
36	T	A	-0.5125
37	Y	A	-0.1535
38	G	A	0.0000
39	E	A	-1.4233
40	T	A	-1.1697
41	G	A	-1.1626
42	G	A	-1.3001
43	N	A	-1.5097
44	S	A	-0.8033
45	P	A	-0.2523
46	V	A	0.5573
47	Q	A	-0.6411
48	E	A	-1.4966
49	F	A	-0.7161
50	T	A	-0.3616
51	V	A	0.0000
52	P	A	-1.1236
53	G	A	-1.7837
54	S	A	-1.5570
55	K	A	-1.9592
56	S	A	-1.2710
57	T	A	-0.6697
58	A	A	0.0000
59	T	A	0.2190
60	I	A	0.0000
61	S	A	-0.6690
62	G	A	-1.0388
63	L	A	0.0000
64	K	A	-2.3515
65	P	A	-1.6467
66	G	A	-1.4145
67	V	A	-1.4220
68	D	A	-1.9816
69	Y	A	0.0000
70	T	A	-0.6331
71	I	A	0.0000
72	T	A	-0.2782
73	V	A	0.0000
74	Y	A	-0.0935
75	A	A	-0.4467
76	V	A	-0.4026
77	T	A	-1.1453
78	G	A	-1.0596
79	M	A	-0.5416
80	P	A	-0.4875
81	G	A	-0.2867
82	L	A	0.4405
83	K	A	-0.5532
84	I	A	0.9479
85	P	A	-0.0119
86	R	A	-0.5094
87	K	A	-1.4585
88	P	A	-0.8338
89	I	A	-0.3353
90	S	A	-0.3861
91	I	A	-0.6011
92	N	A	-1.6520
93	Y	A	-1.3961
94	R	A	-2.4872
95	T	A	-1.6250