Project name: query_structure

Chain sequence(s)	A: MLPAPKNLVVSRVTEDSARLSWTAPDAAFDSFNIAYWEPGIGGEAIWLRVPGSERSYDLTGLKPGTEYKVWIHGVKGGASSPPLIAAFTT
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                                          (00:00:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:38)

• Minimal score value: -3.1278
• Maximal score value: 2.2651
• Average score: -0.6162
• Total score value: -55.4541

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	1.0593
2	L	A	0.4319
3	P	A	-0.2239
4	A	A	-0.5410
5	P	A	0.0000
6	K	A	-2.0604
7	N	A	-1.1847
8	L	A	0.3547
9	V	A	1.2305
10	V	A	0.3862
11	S	A	-0.5922
12	R	A	-2.0074
13	V	A	-1.0742
14	T	A	-1.8330
15	E	A	-3.1203
16	D	A	-2.8553
17	S	A	-2.1118
18	A	A	0.0000
19	R	A	-1.1390
20	L	A	0.0000
21	S	A	-0.3288
22	W	A	0.0000
23	T	A	-1.2951
24	A	A	-1.4237
25	P	A	-1.4074
26	D	A	-2.2743
27	A	A	-1.4193
28	A	A	0.0000
29	F	A	0.0000
30	D	A	-2.4403
31	S	A	0.0000
32	F	A	0.0000
33	N	A	-0.6030
34	I	A	0.0000
35	A	A	0.0000
36	Y	A	0.6647
37	W	A	-0.2355
38	E	A	-0.9084
39	P	A	-0.6622
40	G	A	0.0317
41	I	A	1.0501
42	G	A	-0.1721
43	G	A	-0.5022
44	E	A	-1.3157
45	A	A	-0.1630
46	I	A	1.1044
47	W	A	1.1554
48	L	A	0.2013
49	R	A	-1.5741
50	V	A	0.0000
51	P	A	-1.5532
52	G	A	0.0000
53	S	A	-1.6184
54	E	A	-1.5511
55	R	A	-1.1571
56	S	A	-0.6086
57	Y	A	-0.6700
58	D	A	-1.5146
59	L	A	0.0000
60	T	A	-1.3384
61	G	A	-1.5344
62	L	A	0.0000
63	K	A	-3.1278
64	P	A	-2.6349
65	G	A	-1.9848
66	T	A	-2.1590
67	E	A	-2.1307
68	Y	A	0.0000
69	K	A	-0.4000
70	V	A	0.0000
71	W	A	1.4608
72	I	A	0.0000
73	H	A	-0.2671
74	G	A	0.0000
75	V	A	-1.2364
76	K	A	-1.6680
77	G	A	-1.3843
78	G	A	-1.1126
79	A	A	-0.5920
80	S	A	-0.5063
81	S	A	0.0000
82	P	A	0.2539
83	P	A	0.3068
84	L	A	0.8369
85	I	A	2.2651
86	A	A	1.3024
87	A	A	0.2076
88	F	A	0.0000
89	T	A	-1.4765
90	T	A	-2.0633