Project name: query_structure

Chain sequence(s)	A: MLPAPKNLVVSRITEDSARLSWTAPDAAFDSFPIRYIETLIWGEAIWLDVPGSERSYDLTGLKPGTEYTVVIDGVKGGGRSQPLVATFTT
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                                          (00:00:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:41)

• Minimal score value: -2.9498
• Maximal score value: 2.8141
• Average score: -0.5859
• Total score value: -52.7274

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	0.6414
2	L	A	-0.0923
3	P	A	-0.5012
4	A	A	-1.0107
5	P	A	0.0000
6	K	A	-2.2349
7	N	A	-1.3886
8	L	A	0.1251
9	V	A	1.1294
10	V	A	0.3274
11	S	A	-0.5644
12	R	A	-1.9177
13	I	A	-0.7892
14	T	A	-1.6504
15	E	A	-2.9498
16	D	A	-2.6340
17	S	A	-2.0011
18	A	A	0.0000
19	R	A	-1.2144
20	L	A	0.0000
21	S	A	-0.4355
22	W	A	0.0000
23	T	A	-1.3502
24	A	A	-1.4450
25	P	A	-1.4025
26	D	A	-2.2918
27	A	A	-1.4272
28	A	A	-1.1816
29	F	A	0.0000
30	D	A	-2.5826
31	S	A	-1.9204
32	F	A	0.0000
33	P	A	0.0000
34	I	A	0.0000
35	R	A	0.1911
36	Y	A	0.3863
37	I	A	0.0000
38	E	A	0.3361
39	T	A	1.1578
40	L	A	2.5004
41	I	A	2.8141
42	W	A	2.0122
43	G	A	0.6361
44	E	A	-0.9924
45	A	A	-0.0252
46	I	A	1.0530
47	W	A	1.0422
48	L	A	0.0927
49	D	A	-1.4631
50	V	A	0.0000
51	P	A	-1.5666
52	G	A	0.0000
53	S	A	-1.6911
54	E	A	-1.8796
55	R	A	-1.2238
56	S	A	-0.7432
57	Y	A	-0.9857
58	D	A	-1.7203
59	L	A	0.0000
60	T	A	-1.4441
61	G	A	-1.4885
62	L	A	0.0000
63	K	A	-2.9343
64	P	A	-2.4568
65	G	A	-1.7265
66	T	A	0.0000
67	E	A	-0.7586
68	Y	A	0.0000
69	T	A	0.1850
70	V	A	0.0000
71	V	A	0.0000
72	I	A	0.0000
73	D	A	0.0000
74	G	A	0.0000
75	V	A	-1.8191
76	K	A	-2.1371
77	G	A	-1.6547
78	G	A	-1.5409
79	G	A	-1.4284
80	R	A	-1.9332
81	S	A	0.0000
82	Q	A	-1.0418
83	P	A	-0.5126
84	L	A	0.3135
85	V	A	1.7478
86	A	A	1.1237
87	T	A	0.3092
88	F	A	0.0000
89	T	A	-0.9885
90	T	A	-1.7103