Project name: query_structure

Chain sequence(s)	A: VSDVPRDLEVVAATPTSLLISWYYPFSAFYYRITYGETGGNSPVQEFTVPRPSDTATISGLKPGVDYTITVYAVTSLGSYSRPISINYRT
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                                          (00:00:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:33)

• Minimal score value: -2.7396
• Maximal score value: 1.5816
• Average score: -0.4993
• Total score value: -44.941

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	1.3475
2	S	A	-0.3771
3	D	A	-1.5306
4	V	A	-0.7948
5	P	A	0.0000
6	R	A	-1.5827
7	D	A	-2.2434
8	L	A	0.0000
9	E	A	-1.6882
10	V	A	0.1006
11	V	A	1.5371
12	A	A	0.8969
13	A	A	0.3291
14	T	A	-0.3327
15	P	A	-1.0526
16	T	A	-0.9518
17	S	A	-0.5143
18	L	A	0.0000
19	L	A	0.7692
20	I	A	0.0000
21	S	A	-0.5283
22	W	A	0.0000
23	Y	A	0.0671
24	Y	A	-0.0137
25	P	A	0.3170
26	F	A	0.7995
27	S	A	0.1404
28	A	A	0.0000
29	F	A	1.5672
30	Y	A	0.2173
31	Y	A	0.0000
32	R	A	-0.4960
33	I	A	0.0000
34	T	A	-0.6404
35	Y	A	-0.4357
36	G	A	-0.8690
37	E	A	-1.8749
38	T	A	-1.5152
39	G	A	-1.3604
40	G	A	-1.5414
41	N	A	-1.5783
42	S	A	-0.9557
43	P	A	-0.4285
44	V	A	0.2499
45	Q	A	-1.2153
46	E	A	-1.8303
47	F	A	-0.7423
48	T	A	-0.5469
49	V	A	0.0000
50	P	A	-0.8925
51	R	A	-1.7727
52	P	A	-1.3656
53	S	A	-1.2384
54	D	A	-1.0453
55	T	A	-0.4815
56	A	A	0.0000
57	T	A	0.2452
58	I	A	0.0000
59	S	A	-0.6561
60	G	A	-1.0251
61	L	A	0.0000
62	K	A	-2.3964
63	P	A	-1.6162
64	G	A	-1.3278
65	V	A	-1.6156
66	D	A	-2.7018
67	Y	A	0.0000
68	T	A	-0.9432
69	I	A	0.0000
70	T	A	-0.3143
71	V	A	0.0000
72	Y	A	-0.1742
73	A	A	0.0000
74	V	A	0.0000
75	T	A	1.2910
76	S	A	1.1833
77	L	A	1.5816
78	G	A	0.7043
79	S	A	0.5621
80	Y	A	0.4087
81	S	A	0.0000
82	R	A	-1.8768
83	P	A	-0.8968
84	I	A	-0.4200
85	S	A	-0.3898
86	I	A	-0.5142
87	N	A	-1.8805
88	Y	A	-1.6427
89	R	A	-2.7396
90	T	A	-1.6884