Project name: query_structure

Chain sequence(s)	A: LQLREPSFPDVQHVVLIHKVILGSPAHRAGLWPGDVILAIGEQMVQNAEDVYEAVRTQSQLAVQIRRGRETLTLYVTPEVTE
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                                          (00:00:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:50)

• Minimal score value: -3.4511
• Maximal score value: 2.1333
• Average score: -0.759
• Total score value: -62.2354

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	L	A	1.1593
2	Q	A	-0.1419
3	L	A	-0.0529
4	R	A	-2.1476
5	E	A	-2.4157
6	P	A	-1.5166
7	S	A	-1.2140
8	F	A	-0.4341
9	P	A	-0.5946
10	D	A	-1.3331
11	V	A	0.3615
12	Q	A	-0.9154
13	H	A	-0.7864
14	V	A	0.4505
15	V	A	0.2801
16	L	A	0.7013
17	I	A	-0.0620
18	H	A	-1.4005
19	K	A	-1.2583
20	V	A	0.3124
21	I	A	2.1333
22	L	A	1.8366
23	G	A	0.4633
24	S	A	0.0844
25	P	A	-0.6978
26	A	A	-0.0544
27	H	A	-0.3477
28	R	A	-1.4149
29	A	A	-0.6259
30	G	A	-0.4162
31	L	A	0.0000
32	W	A	0.0521
33	P	A	-0.4513
34	G	A	-0.8143
35	D	A	0.0000
36	V	A	0.0799
37	I	A	0.0000
38	L	A	0.1094
39	A	A	-0.7470
40	I	A	0.0000
41	G	A	-1.7872
42	E	A	-2.5098
43	Q	A	-1.9100
44	M	A	-0.5789
45	V	A	0.0000
46	Q	A	-1.1799
47	N	A	-1.2187
48	A	A	-0.9491
49	E	A	-2.1234
50	D	A	-1.7887
51	V	A	-0.8655
52	Y	A	-0.6064
53	E	A	-2.3057
54	A	A	0.0000
55	V	A	-1.2396
56	R	A	-2.2377
57	T	A	-1.5883
58	Q	A	-2.0204
59	S	A	-1.5489
60	Q	A	-1.6754
61	L	A	0.0000
62	A	A	-0.4504
63	V	A	0.0000
64	Q	A	-0.6826
65	I	A	0.0000
66	R	A	-2.5136
67	R	A	-2.7322
68	G	A	-2.7102
69	R	A	-3.4511
70	E	A	-3.4447
71	T	A	-2.0366
72	L	A	-0.7205
73	T	A	-0.0246
74	L	A	0.6356
75	Y	A	0.7924
76	V	A	0.0000
77	T	A	-0.8239
78	P	A	0.0000
79	E	A	-1.6002
80	V	A	-0.1598
81	T	A	-0.8106
82	E	A	-1.5503