Project name: query_structure

Chain sequence(s)	A: MLPAPKNLVVSRVTEDSARLSWTAPDAAFDSFIIVYRENIETGEAIVLTVPGSERSYDLTGLKPGTEYYVQIAGVKGGNISFPLSAIFTT
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                                          (00:00:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:40)

• Minimal score value: -3.1336
• Maximal score value: 2.298
• Average score: -0.5654
• Total score value: -50.8831

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	M	A	1.4731
2	L	A	1.0328
3	P	A	0.5074
4	A	A	0.5358
5	P	A	0.0000
6	K	A	-1.9852
7	N	A	-1.2476
8	L	A	-0.0458
9	V	A	1.4103
10	V	A	0.7519
11	S	A	-0.6035
12	R	A	-2.0446
13	V	A	-1.0968
14	T	A	-1.8277
15	E	A	-3.1008
16	D	A	-2.8238
17	S	A	-2.1273
18	A	A	0.0000
19	R	A	-1.2107
20	L	A	0.0000
21	S	A	-0.3010
22	W	A	0.0000
23	T	A	-1.2661
24	A	A	-1.4234
25	P	A	-1.3684
26	D	A	-2.2601
27	A	A	-1.4440
28	A	A	-1.1988
29	F	A	0.0000
30	D	A	-2.6478
31	S	A	-1.1913
32	F	A	0.0000
33	I	A	1.0224
34	I	A	0.0000
35	V	A	0.9579
36	Y	A	0.5436
37	R	A	-0.9398
38	E	A	-2.0105
39	N	A	-1.6699
40	I	A	-0.4704
41	E	A	-1.9486
42	T	A	-1.5202
43	G	A	0.0000
44	E	A	-1.9069
45	A	A	-0.2477
46	I	A	0.9635
47	V	A	2.0725
48	L	A	1.4440
49	T	A	0.5874
50	V	A	0.0000
51	P	A	-1.0838
52	G	A	0.0000
53	S	A	-1.6006
54	E	A	-1.5579
55	R	A	-1.1691
56	S	A	-0.6627
57	Y	A	-0.7857
58	D	A	-1.6656
59	L	A	0.0000
60	T	A	-1.3713
61	G	A	-1.5271
62	L	A	0.0000
63	K	A	-3.1336
64	P	A	-2.5517
65	G	A	-1.8610
66	T	A	-2.1386
67	E	A	-1.4499
68	Y	A	0.0000
69	Y	A	0.4735
70	V	A	0.0000
71	Q	A	0.5111
72	I	A	0.0000
73	A	A	0.0000
74	G	A	0.0000
75	V	A	-0.5413
76	K	A	-1.8759
77	G	A	-1.6482
78	G	A	-1.4448
79	N	A	-0.9576
80	I	A	1.1624
81	S	A	0.0000
82	F	A	2.2980
83	P	A	0.9330
84	L	A	0.1247
85	S	A	0.7839
86	A	A	1.2874
87	I	A	1.9246
88	F	A	0.0000
89	T	A	-0.8021
90	T	A	-1.9271