Project name: query_structure

Chain sequence(s)	A: VSDVPRDLEVVAATPTSLLISWDAPAVTVDFYFITYGETGWGYGSYQAFEVPGSKSTATISGLKPGVDYTITVYAYYYDSQRFLHSGSPISINYRT
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                                          (00:00:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:36)

• Minimal score value: -3.3605
• Maximal score value: 1.685
• Average score: -0.4498
• Total score value: -43.1765

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	1.6850
2	S	A	0.4134
3	D	A	-0.0436
4	V	A	-0.4340
5	P	A	0.0000
6	R	A	-3.0987
7	D	A	-3.3605
8	L	A	0.0000
9	E	A	-2.1087
10	V	A	0.1026
11	V	A	1.5439
12	A	A	0.8974
13	A	A	0.3216
14	T	A	-0.3480
15	P	A	-1.1298
16	T	A	-0.9991
17	S	A	-0.5296
18	L	A	0.0000
19	L	A	0.7508
20	I	A	0.0000
21	S	A	-1.1483
22	W	A	0.0000
23	D	A	-3.2176
24	A	A	-1.6517
25	P	A	-0.4821
26	A	A	0.1861
27	V	A	0.5192
28	T	A	-0.1718
29	V	A	0.0000
30	D	A	-1.0736
31	F	A	-0.8065
32	Y	A	0.0000
33	F	A	0.4033
34	I	A	0.0000
35	T	A	-0.0610
36	Y	A	0.0000
37	G	A	0.0000
38	E	A	-0.6515
39	T	A	-0.6326
40	G	A	-0.0269
41	W	A	0.9186
42	G	A	0.4611
43	Y	A	1.0661
44	G	A	0.1982
45	S	A	0.1562
46	Y	A	0.2796
47	Q	A	-0.5062
48	A	A	-0.2522
49	F	A	-0.3090
50	E	A	-1.1954
51	V	A	0.0000
52	P	A	-1.3035
53	G	A	-1.3067
54	S	A	-1.3441
55	K	A	-2.2152
56	S	A	-1.4470
57	T	A	-0.7843
58	A	A	0.0000
59	T	A	0.2364
60	I	A	0.0000
61	S	A	-0.6607
62	G	A	-1.0267
63	L	A	0.0000
64	K	A	-2.3313
65	P	A	-1.6648
66	G	A	-1.4560
67	V	A	-1.3574
68	D	A	-1.9119
69	Y	A	0.0000
70	T	A	-0.7085
71	I	A	0.0000
72	T	A	0.1149
73	V	A	0.0000
74	Y	A	0.4660
75	A	A	0.0000
76	Y	A	0.1485
77	Y	A	0.1964
78	Y	A	0.1903
79	D	A	-0.5424
80	S	A	-0.9835
81	Q	A	-1.4856
82	R	A	-1.2548
83	F	A	0.9836
84	L	A	1.0717
85	H	A	0.2055
86	S	A	0.3716
87	G	A	0.0000
88	S	A	-0.1724
89	P	A	-0.0230
90	I	A	-0.2376
91	S	A	-0.6994
92	I	A	-0.7689
93	N	A	-1.7039
94	Y	A	-1.4371
95	R	A	-2.4865
96	T	A	-1.5129