Project name: HFQ

Chain sequence(s)	A: MSAKNNIQDQLLNTARKDKLDLTIYLLNGVPLKGKVVSFDNFTIVLEQENKQSLVYKHAISTIIPAKIIKLYTEEAKDNKDAAQG
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                                          (00:00:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:58)

• Minimal score value: -4.985
• Maximal score value: 1.5832
• Average score: -1.0577
• Total score value: -89.9035

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	0.7009
2	S	A	-0.4310
3	A	A	-1.3019
4	K	A	-2.6159
5	N	A	-2.4978
6	N	A	-1.5604
7	I	A	0.1539
8	Q	A	-0.7228
9	D	A	-1.7492
10	Q	A	-0.6706
11	L	A	0.1666
12	L	A	0.0000
13	N	A	-1.5097
14	T	A	-2.0156
15	A	A	0.0000
16	R	A	-2.8488
17	K	A	-3.4761
18	D	A	-4.0712
19	K	A	-3.7381
20	L	A	0.0000
21	D	A	-3.0051
22	L	A	0.0000
23	T	A	-0.3319
24	I	A	0.0000
25	Y	A	1.0973
26	L	A	1.1319
27	L	A	1.0599
28	N	A	-0.2218
29	G	A	0.2517
30	V	A	1.1922
31	P	A	0.3889
32	L	A	-0.1980
33	K	A	-2.2734
34	G	A	0.0000
35	K	A	-2.8184
36	V	A	0.0000
37	V	A	-0.3832
38	S	A	-0.0991
39	F	A	-0.1999
40	D	A	-1.6230
41	N	A	-1.1809
42	F	A	0.9074
43	T	A	0.8688
44	I	A	0.0000
45	V	A	0.4802
46	L	A	0.0000
47	E	A	-3.3563
48	Q	A	-4.0281
49	E	A	-3.9334
50	N	A	-3.7327
51	K	A	-4.0826
52	Q	A	-2.8038
53	S	A	-0.3847
54	L	A	1.5832
55	V	A	0.0000
56	Y	A	1.5693
57	K	A	0.4878
58	H	A	-0.0511
59	A	A	0.5097
60	I	A	0.7321
61	S	A	0.4049
62	T	A	0.7434
63	I	A	0.8504
64	I	A	1.1102
65	P	A	0.0041
66	A	A	-0.4669
67	K	A	-1.0768
68	I	A	1.1120
69	I	A	0.1385
70	K	A	-0.7848
71	L	A	0.5230
72	Y	A	0.0986
73	T	A	-1.5738
74	E	A	-3.6827
75	E	A	-3.7368
76	A	A	-3.1388
77	K	A	-4.6580
78	D	A	-4.9850
79	N	A	-4.2661
80	K	A	-4.3135
81	D	A	-4.0240
82	A	A	-2.3928
83	A	A	-1.8289
84	Q	A	-2.0793
85	G	A	-1.2457