Project name: query_structure

Chain sequence(s)	A: VSDVPRDLEVVAATPTSLLISWDAPAVTVDFYIITYGETGGSWYSSQEFAVPGSKSTATISGLKPGVDYTITVYASMPGSWYYSPISINYRT
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                                          (00:00:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:28)

• Minimal score value: -3.5647
• Maximal score value: 2.0686
• Average score: -0.5116
• Total score value: -47.0655

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	1.5223
2	S	A	0.0085
3	D	A	-0.6880
4	V	A	-0.4796
5	P	A	0.0000
6	R	A	-3.5647
7	D	A	-3.5429
8	L	A	0.0000
9	E	A	-2.1318
10	V	A	0.1478
11	V	A	1.5715
12	A	A	0.9218
13	A	A	0.3326
14	T	A	-0.3353
15	P	A	-1.1261
16	T	A	-1.0098
17	S	A	-0.5221
18	L	A	0.0000
19	L	A	0.8047
20	I	A	0.0000
21	S	A	-1.1784
22	W	A	0.0000
23	D	A	-3.3326
24	A	A	-1.8284
25	P	A	-0.7137
26	A	A	0.2518
27	V	A	0.3028
28	T	A	-0.2980
29	V	A	-0.7727
30	D	A	-1.5383
31	F	A	-0.5055
32	Y	A	0.0000
33	I	A	0.2741
34	I	A	0.0000
35	T	A	0.0000
36	Y	A	-0.8063
37	G	A	-1.0673
38	E	A	-2.0002
39	T	A	-1.3806
40	G	A	-0.9776
41	G	A	-0.8176
42	S	A	0.2395
43	W	A	1.1942
44	Y	A	1.4691
45	S	A	0.0589
46	S	A	-0.5373
47	Q	A	-1.4921
48	E	A	-1.9433
49	F	A	-0.4222
50	A	A	0.1607
51	V	A	0.0000
52	P	A	-0.9122
53	G	A	-1.1040
54	S	A	-1.3119
55	K	A	-1.9899
56	S	A	-1.3791
57	T	A	-0.7571
58	A	A	0.0000
59	T	A	0.2614
60	I	A	0.0000
61	S	A	-0.6532
62	G	A	-1.0309
63	L	A	0.0000
64	K	A	-2.4268
65	P	A	-1.6669
66	G	A	-1.4565
67	V	A	-1.5296
68	D	A	-2.2587
69	Y	A	0.0000
70	T	A	-1.1624
71	I	A	0.0000
72	T	A	-0.2293
73	V	A	0.0000
74	Y	A	0.8778
75	A	A	0.0000
76	S	A	0.0000
77	M	A	0.0597
78	P	A	-0.4464
79	G	A	-0.3762
80	S	A	0.8207
81	W	A	1.9081
82	Y	A	2.0686
83	Y	A	1.7291
84	S	A	0.4811
85	P	A	0.1289
86	I	A	-0.1829
87	S	A	-0.6753
88	I	A	-0.7058
89	N	A	-1.7800
90	Y	A	-1.5201
91	R	A	-2.5847
92	T	A	-1.5089