Project name: query_structure

Chain sequence(s)	A: MLPAPKNLVVSRVTEDSARLSWTAPDAAFDSFNIAYWEPGIGGEAIWLRVPGSERSYDLTGLKPGTEYKVWIHGVKGGSSSPPLIARFTT
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:37)

• Minimal score value: -3.0674
• Maximal score value: 1.7879
• Average score: -0.6822
• Total score value: -61.4004

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	1.0334
2	L	A	0.4094
3	P	A	-0.1982
4	A	A	-0.5045
5	P	A	0.0000
6	K	A	-2.0469
7	N	A	-1.3079
8	L	A	0.0741
9	V	A	0.9484
10	V	A	0.0478
11	S	A	-0.5817
12	R	A	-1.9795
13	V	A	-1.0085
14	T	A	-1.7908
15	E	A	-3.0674
16	D	A	-2.7948
17	S	A	-2.0595
18	A	A	0.0000
19	R	A	-1.1062
20	L	A	0.0000
21	S	A	-0.3677
22	W	A	0.0000
23	T	A	-1.3256
24	A	A	-1.4233
25	P	A	-1.3956
26	D	A	-2.2829
27	A	A	-1.4246
28	A	A	-1.1680
29	F	A	0.0000
30	D	A	-2.5470
31	S	A	0.0000
32	F	A	0.0000
33	N	A	-0.5989
34	I	A	0.0000
35	A	A	0.0000
36	Y	A	0.5338
37	W	A	-0.1914
38	E	A	-0.8922
39	P	A	-0.6808
40	G	A	0.1438
41	I	A	1.2491
42	G	A	-0.1451
43	G	A	-0.4661
44	E	A	-1.2871
45	A	A	-0.0998
46	I	A	1.0841
47	W	A	1.1570
48	L	A	0.1211
49	R	A	-1.5887
50	V	A	0.0000
51	P	A	-1.5670
52	G	A	0.0000
53	S	A	-1.6568
54	E	A	-1.7848
55	R	A	-1.1873
56	S	A	-0.6214
57	Y	A	-0.6328
58	D	A	-1.4547
59	L	A	0.0000
60	T	A	-1.3105
61	G	A	-1.5156
62	L	A	0.0000
63	K	A	-3.0333
64	P	A	-2.5908
65	G	A	-1.8674
66	T	A	-1.9053
67	E	A	-2.2797
68	Y	A	0.0000
69	K	A	-0.8508
70	V	A	0.0000
71	W	A	1.0860
72	I	A	0.0000
73	H	A	-0.2725
74	G	A	0.0000
75	V	A	-1.2704
76	K	A	-1.7178
77	G	A	-1.4409
78	G	A	-1.2014
79	S	A	-0.7582
80	S	A	-0.3794
81	S	A	0.0000
82	P	A	0.2430
83	P	A	0.3198
84	L	A	0.7684
85	I	A	1.7879
86	A	A	0.3590
87	R	A	-1.5360
88	F	A	0.0000
89	T	A	-1.6641
90	T	A	-1.9369