Project name: query_structure

Chain sequence(s)	A: TDICKLPKDEGTCRDFILKWYYDPNTKSCARFWYGGCGGNENKFGSQKECEKVCA
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:27)

• Minimal score value: -3.3929
• Maximal score value: 1.7617
• Average score: -1.2465
• Total score value: -68.5595

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
2	T	A	-0.7777
3	D	A	-2.1687
4	I	A	-1.1151
5	C	A	0.0000
6	K	A	-2.4624
7	L	A	-1.4730
8	P	A	-1.5500
9	K	A	-2.3687
10	D	A	-2.3750
11	E	A	-1.9147
12	G	A	-1.5519
13	T	A	-1.0010
14	C	A	-1.0932
15	R	A	-1.8637
16	D	A	-1.3117
17	F	A	1.1765
18	I	A	1.7617
19	L	A	1.1774
20	K	A	-0.1820
21	W	A	-1.3260
22	Y	A	-1.5250
23	Y	A	0.0000
24	D	A	-1.6680
25	P	A	-1.9094
26	N	A	-2.1767
27	T	A	-1.6380
28	K	A	-2.3224
29	S	A	-1.4221
30	C	A	-1.5451
31	A	A	-1.4755
32	R	A	-1.7805
33	F	A	0.0000
34	W	A	0.9110
35	Y	A	-0.1776
36	G	A	0.0000
37	G	A	-0.6738
38	C	A	-0.8295
39	G	A	-0.9955
40	G	A	-1.8839
41	N	A	-1.7904
42	E	A	-2.3781
43	N	A	0.0000
44	K	A	-1.7976
45	F	A	-1.3598
46	G	A	-1.2246
47	S	A	-2.0601
48	Q	A	-3.1151
49	K	A	-3.3929
50	E	A	-3.0528
51	C	A	0.0000
52	E	A	-2.4501
53	K	A	-2.4031
54	V	A	-0.1720
55	C	A	-0.7848
56	A	A	-1.0469