Project name: query_structure

Chain sequence(s)	A: VSDVPRDLEVVAATPTSLLISWDAPAVTVRYYRITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDYTITVYAVTGWVLITRSSKPISINYRT
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                                          (00:00:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:43)

• Minimal score value: -3.3731
• Maximal score value: 3.5745
• Average score: -0.5403
• Total score value: -50.7907

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	1.7282
2	S	A	0.3013
3	D	A	-0.3344
4	V	A	-0.8483
5	P	A	0.0000
6	R	A	-3.0121
7	D	A	-3.3731
8	L	A	0.0000
9	E	A	-2.1175
10	V	A	0.0740
11	V	A	1.5237
12	A	A	0.8851
13	A	A	0.2979
14	T	A	-0.5277
15	P	A	-1.1364
16	T	A	-0.9931
17	S	A	-0.5315
18	L	A	0.0000
19	L	A	0.7170
20	I	A	0.0000
21	S	A	-1.1308
22	W	A	0.0000
23	D	A	-3.2252
24	A	A	-1.6050
25	P	A	0.0000
26	A	A	0.2306
27	V	A	0.4024
28	T	A	-0.2117
29	V	A	-0.9744
30	R	A	-1.6174
31	Y	A	-1.1136
32	Y	A	0.0000
33	R	A	-0.7607
34	I	A	0.0000
35	T	A	-0.5693
36	Y	A	-0.3473
37	G	A	0.0000
38	E	A	-1.4749
39	T	A	-1.1960
40	G	A	-1.2104
41	G	A	-1.3242
42	N	A	-1.5148
43	S	A	-0.8313
44	P	A	-0.3411
45	V	A	0.3883
46	Q	A	-0.9714
47	E	A	-1.6966
48	F	A	-0.6935
49	T	A	-0.2978
50	V	A	0.0000
51	P	A	-1.2005
52	G	A	-1.4217
53	S	A	-1.4037
54	K	A	-2.2458
55	S	A	-1.4353
56	T	A	-0.7868
57	A	A	0.0000
58	T	A	0.2280
59	I	A	0.0000
60	S	A	-0.6592
61	G	A	-1.0295
62	L	A	0.0000
63	K	A	-2.3463
64	P	A	-1.6415
65	G	A	-1.4161
66	V	A	-1.3829
67	D	A	-2.0231
68	Y	A	0.0000
69	T	A	-0.7157
70	I	A	0.0000
71	T	A	-0.3313
72	V	A	0.0000
73	Y	A	-0.4761
74	A	A	0.0000
75	V	A	0.0000
76	T	A	0.0000
77	G	A	0.6853
78	W	A	2.5274
79	V	A	3.2977
80	L	A	3.5745
81	I	A	2.8163
82	T	A	0.5238
83	R	A	-1.5841
84	S	A	-1.2978
85	S	A	0.0000
86	K	A	-1.8795
87	P	A	-0.9283
88	I	A	-0.5823
89	S	A	-0.5188
90	I	A	-0.5483
91	N	A	-1.7092
92	Y	A	-1.4503
93	R	A	-2.5017
94	T	A	-1.4949