Project name: query_structure

Chain sequence(s)	A: MLPAPKNLVVSRVTEDSARLSWTAPDAAFDSFRIRYVEVIAWGEAIWLVVPGSERSYDLTGLKPGTEYVVVIDGVKGGKTSIPLIAHFTT
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                                          (00:01:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:41)

• Minimal score value: -3.0406
• Maximal score value: 2.8129
• Average score: -0.4378
• Total score value: -39.3985

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	1.0759
2	L	A	0.4826
3	P	A	0.1485
4	A	A	0.0937
5	P	A	0.0000
6	K	A	-2.0137
7	N	A	-1.1477
8	L	A	0.2400
9	V	A	1.0735
10	V	A	0.1522
11	S	A	-0.6382
12	R	A	-2.0142
13	V	A	-1.0297
14	T	A	-1.7828
15	E	A	-3.0406
16	D	A	-2.7517
17	S	A	-2.0845
18	A	A	0.0000
19	R	A	-1.2519
20	L	A	0.0000
21	S	A	-0.3872
22	W	A	0.0000
23	T	A	-1.2785
24	A	A	-1.4204
25	P	A	-1.4111
26	D	A	-2.2684
27	A	A	-1.4287
28	A	A	-1.1622
29	F	A	0.0000
30	D	A	-2.6052
31	S	A	-1.1246
32	F	A	0.0000
33	R	A	0.0587
34	I	A	0.0000
35	R	A	0.5115
36	Y	A	0.4654
37	V	A	0.5560
38	E	A	0.6755
39	V	A	2.3751
40	I	A	2.8129
41	A	A	1.5454
42	W	A	1.7241
43	G	A	0.3683
44	E	A	-1.2463
45	A	A	-0.1319
46	I	A	0.6909
47	W	A	1.4958
48	L	A	1.5635
49	V	A	1.7526
50	V	A	0.0000
51	P	A	-0.7954
52	G	A	0.0000
53	S	A	-1.6011
54	E	A	-1.4930
55	R	A	-1.1445
56	S	A	-0.6697
57	Y	A	-0.7586
58	D	A	-1.6862
59	L	A	0.0000
60	T	A	-1.3601
61	G	A	-1.5028
62	L	A	0.0000
63	K	A	-2.9947
64	P	A	-2.5416
65	G	A	-1.8001
66	T	A	-1.1507
67	E	A	-0.6825
68	Y	A	0.0000
69	V	A	0.2865
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	-1.1587
76	K	A	-2.2072
77	G	A	-1.9117
78	G	A	-1.9202
79	K	A	-2.0780
80	T	A	-0.6980
81	S	A	0.0000
82	I	A	1.6687
83	P	A	0.7350
84	L	A	1.1055
85	I	A	1.8171
86	A	A	0.7531
87	H	A	-0.2951
88	F	A	0.0000
89	T	A	-1.1036
90	T	A	-1.8535