Project name: query_structure

Chain sequence(s)	A: VSDVPRDLEVVAATPTSLLISWDAPAVTVRYYRITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDYTITVYAVTGTWVVRRVSKPISINYRT
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                                          (00:00:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:41)

• Minimal score value: -3.435
• Maximal score value: 2.5145
• Average score: -0.6249
• Total score value: -58.738

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	1.6360
2	S	A	0.0801
3	D	A	-0.5431
4	V	A	-0.7055
5	P	A	0.0000
6	R	A	-3.2399
7	D	A	-3.4350
8	L	A	0.0000
9	E	A	-2.1286
10	V	A	0.0910
11	V	A	1.5349
12	A	A	0.8854
13	A	A	0.2838
14	T	A	-0.5407
15	P	A	-1.1429
16	T	A	-1.0016
17	S	A	-0.5402
18	L	A	0.0000
19	L	A	0.7258
20	I	A	0.0000
21	S	A	-1.1472
22	W	A	0.0000
23	D	A	-3.2832
24	A	A	-1.6894
25	P	A	0.0000
26	A	A	0.1661
27	V	A	0.4828
28	T	A	-0.1550
29	V	A	-0.5796
30	R	A	-1.4499
31	Y	A	-0.5882
32	Y	A	0.0000
33	R	A	-0.5579
34	I	A	0.0000
35	T	A	-0.5799
36	Y	A	-0.3265
37	G	A	0.0000
38	E	A	-1.5079
39	T	A	-1.2234
40	G	A	-1.2240
41	G	A	-1.3948
42	N	A	-1.5229
43	S	A	-0.8445
44	P	A	-0.3377
45	V	A	0.3962
46	Q	A	-0.9510
47	E	A	-1.7057
48	F	A	-0.7140
49	T	A	-0.3383
50	V	A	0.0000
51	P	A	-1.0202
52	G	A	-1.1353
53	S	A	-1.2651
54	K	A	-2.1678
55	S	A	-1.4378
56	T	A	-0.7844
57	A	A	0.0000
58	T	A	0.2312
59	I	A	0.0000
60	S	A	-0.6616
61	G	A	-1.0310
62	L	A	0.0000
63	K	A	-2.3602
64	P	A	-1.6636
65	G	A	-1.4350
66	V	A	-1.3716
67	D	A	-2.0634
68	Y	A	0.0000
69	T	A	-0.7772
70	I	A	0.0000
71	T	A	-0.3641
72	V	A	0.0000
73	Y	A	-0.2199
74	A	A	0.0000
75	V	A	0.0000
76	T	A	-0.7801
77	G	A	-0.3497
78	T	A	0.6264
79	W	A	1.8522
80	V	A	2.5145
81	V	A	1.2490
82	R	A	-1.3099
83	R	A	-2.0821
84	V	A	-0.2006
85	S	A	0.0000
86	K	A	-1.6103
87	P	A	-0.8057
88	I	A	-0.6554
89	S	A	-0.5488
90	I	A	-0.7404
91	N	A	-1.7299
92	Y	A	-1.4813
93	R	A	-2.5286
94	T	A	-1.5139