Project name: query_structure

Chain sequence(s)	A: GYFCESCRKIIQKLEDMVGPQPNEDTVTQAASQVCDKLKILRGLCKKIMRSFLRRISWDILTGKKPQAICVDIKICKE
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                                          (00:01:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:12)

• Minimal score value: -3.5095
• Maximal score value: 1.2896
• Average score: -1.2199
• Total score value: -95.1502

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	G	A	-0.1514
2	Y	A	1.2896
3	F	A	0.8577
4	C	A	-0.7206
5	E	A	-0.7787
6	S	A	0.0000
7	C	A	0.0000
8	R	A	-2.3408
9	K	A	-2.0168
10	I	A	0.0000
11	I	A	0.0000
12	Q	A	-2.2844
13	K	A	-2.3421
14	L	A	0.0000
15	E	A	-1.9822
16	D	A	-2.2432
17	M	A	-0.8920
18	V	A	-0.9813
19	G	A	-1.1466
20	P	A	-1.2385
21	Q	A	-1.5229
22	P	A	-1.7832
23	N	A	-2.7192
24	E	A	-3.5034
25	D	A	-3.5095
26	T	A	-2.0976
27	V	A	0.0000
28	T	A	-2.2430
29	Q	A	-1.9592
30	A	A	-1.5237
31	A	A	0.0000
32	S	A	-1.8492
33	Q	A	-2.0658
34	V	A	0.0000
35	C	A	0.0000
36	D	A	-2.2192
37	K	A	-2.6493
38	L	A	-1.8455
39	K	A	-1.5596
40	I	A	0.7687
41	L	A	-0.2466
42	R	A	-1.8589
43	G	A	-1.0648
44	L	A	-0.2827
45	C	A	0.0000
46	K	A	-2.2820
47	K	A	-2.6665
48	I	A	0.0000
49	M	A	0.0000
50	R	A	-2.6845
51	S	A	-1.7156
52	F	A	-1.2062
53	L	A	-1.7157
54	R	A	-2.9338
55	R	A	-1.8809
56	I	A	0.0000
57	S	A	0.0000
58	W	A	-0.9168
59	D	A	0.0000
60	I	A	0.0000
61	L	A	-0.3883
62	T	A	-0.2259
63	G	A	-0.9456
64	K	A	-1.3007
65	K	A	-2.4332
66	P	A	0.0000
67	Q	A	-2.5054
68	A	A	-1.9488
69	I	A	0.0000
70	C	A	0.0000
71	V	A	-2.1482
72	D	A	-2.4407
73	I	A	-1.6404
74	K	A	-2.5547
75	I	A	0.0000
76	C	A	0.0000
77	K	A	-2.6521
78	E	A	-3.2583