Project name: query_structure

Chain sequence(s)	A: MLPAPKNLVVSRVTEDSARLSWTAPDAAFDSFNIAYWEPGIAGEAIWLRVPGSERSYDLTGLKPGTEYKVWIHGVKGGASSPPLIARFTT
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.                                          (00:00:49)

• Minimal score value: -3.125
• Maximal score value: 1.4414
• Average score: -0.6731
• Total score value: -60.5816

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	1.0887
2	L	A	0.4982
3	P	A	-0.1122
4	A	A	-0.4747
5	P	A	0.0000
6	K	A	-1.8794
7	N	A	-1.4846
8	L	A	-0.0190
9	V	A	0.9394
10	V	A	0.0517
11	S	A	-0.6312
12	R	A	-2.0394
13	V	A	-1.1124
14	T	A	-1.8532
15	E	A	-3.1250
16	D	A	-2.8668
17	S	A	-2.1306
18	A	A	0.0000
19	R	A	-1.1821
20	L	A	0.0000
21	S	A	-0.3284
22	W	A	0.0000
23	T	A	-1.3025
24	A	A	-1.4103
25	P	A	-1.3786
26	D	A	-2.2672
27	A	A	-1.4289
28	A	A	0.0000
29	F	A	0.0000
30	D	A	-2.4451
31	S	A	0.0000
32	F	A	0.0000
33	N	A	-0.6074
34	I	A	0.0000
35	A	A	0.0000
36	Y	A	0.5169
37	W	A	-0.0106
38	E	A	-0.7592
39	P	A	-0.4060
40	G	A	0.2444
41	I	A	1.4414
42	A	A	0.3991
43	G	A	-0.3068
44	E	A	-1.1932
45	A	A	0.1724
46	I	A	1.0901
47	W	A	1.1005
48	L	A	0.1363
49	R	A	-1.5557
50	V	A	0.0000
51	P	A	-1.5521
52	G	A	0.0000
53	S	A	-1.6133
54	E	A	-1.5626
55	R	A	-1.1530
56	S	A	-0.6167
57	Y	A	-0.8436
58	D	A	-1.5390
59	L	A	0.0000
60	T	A	-1.3387
61	G	A	-1.5287
62	L	A	0.0000
63	K	A	-3.1144
64	P	A	-2.6080
65	G	A	-1.9252
66	T	A	-2.0196
67	E	A	-2.3998
68	Y	A	0.0000
69	K	A	-0.9440
70	V	A	0.0000
71	W	A	1.0252
72	I	A	0.0000
73	H	A	-0.3162
74	G	A	0.0000
75	V	A	-1.1999
76	K	A	-1.7024
77	G	A	-1.4074
78	G	A	-1.1260
79	A	A	-0.6140
80	S	A	-0.5423
81	S	A	0.0000
82	P	A	0.2258
83	P	A	0.1718
84	L	A	0.4898
85	I	A	1.1315
86	A	A	0.0690
87	R	A	-1.6687
88	F	A	0.0000
89	T	A	-1.7303
90	T	A	-1.9974