Project name: query_structure

Chain sequence(s)	A: VSDVPRDLEVVAATPTSLLISWDAPAVTVDFYVITYGETGYFSGFQEFEVPGSKSTATISGLKPGVDYTITVYAAGYGYAYGSPISINYRT
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:10)

• Minimal score value: -3.3994
• Maximal score value: 2.347
• Average score: -0.4584
• Total score value: -41.7164

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	1.6139
2	S	A	0.1469
3	D	A	-0.4412
4	V	A	-0.4872
5	P	A	0.0000
6	R	A	-3.3179
7	D	A	-3.3994
8	L	A	0.0000
9	E	A	-1.9024
10	V	A	0.2118
11	V	A	1.6035
12	A	A	0.9340
13	A	A	0.3310
14	T	A	-0.3310
15	P	A	-1.1159
16	T	A	-0.9941
17	S	A	-0.5189
18	L	A	0.0000
19	L	A	0.8050
20	I	A	0.0000
21	S	A	-1.0984
22	W	A	0.0000
23	D	A	-3.2548
24	A	A	-1.7166
25	P	A	-0.5939
26	A	A	0.2019
27	V	A	0.5286
28	T	A	-0.0989
29	V	A	-0.7344
30	D	A	-1.3795
31	F	A	0.0000
32	Y	A	0.0000
33	V	A	0.0000
34	I	A	0.0000
35	T	A	-0.9501
36	Y	A	-0.6746
37	G	A	0.0000
38	E	A	-0.6920
39	T	A	-0.2960
40	G	A	0.3742
41	Y	A	1.8369
42	F	A	2.3470
43	S	A	0.8891
44	G	A	-0.0433
45	F	A	0.0411
46	Q	A	-1.6955
47	E	A	-2.3072
48	F	A	-1.4296
49	E	A	-1.9400
50	V	A	0.0000
51	P	A	-1.6750
52	G	A	-1.7348
53	S	A	-1.4559
54	K	A	-2.1136
55	S	A	-1.4635
56	T	A	-0.7482
57	A	A	0.0000
58	T	A	0.2457
59	I	A	0.0000
60	S	A	-0.6551
61	G	A	-1.0270
62	L	A	0.0000
63	K	A	-2.3678
64	P	A	-1.6665
65	G	A	-1.4590
66	V	A	-1.4233
67	D	A	-2.0303
68	Y	A	0.0000
69	T	A	-0.6676
70	I	A	0.0000
71	T	A	-0.2650
72	V	A	0.0000
73	Y	A	0.2550
74	A	A	0.0000
75	A	A	0.0000
76	G	A	0.4615
77	Y	A	1.1890
78	G	A	0.7168
79	Y	A	1.5534
80	A	A	1.4093
81	Y	A	1.5567
82	G	A	0.4186
83	S	A	-0.0829
84	P	A	-0.1098
85	I	A	-0.3464
86	S	A	-0.6972
87	I	A	-0.6919
88	N	A	-1.6936
89	Y	A	-1.4366
90	R	A	-2.5231
91	T	A	-1.6404