Project name: OHRacle_1UBQ_1753187628

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

• Minimal score value: -4.336
• Maximal score value: 0.9461
• Average score: -1.5498
• Total score value: -117.7814

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	-2.2675
2	Q	A	-2.5959
3	I	A	0.0000
4	F	A	-0.9540
5	V	A	0.0000
6	K	A	-1.3136
7	T	A	-0.3060
8	L	A	0.9461
9	T	A	-0.0799
10	G	A	-0.9027
11	K	A	-1.5241
12	T	A	-1.0285
13	I	A	0.0000
14	T	A	-0.9376
15	L	A	0.0000
16	E	A	-2.7678
17	V	A	0.0000
18	E	A	-2.8179
19	P	A	-2.0151
20	S	A	-1.4820
21	D	A	-1.9235
22	T	A	-2.7265
23	I	A	0.0000
24	E	A	-3.6740
25	N	A	-2.2550
26	V	A	0.0000
27	K	A	-2.4260
28	A	A	-2.2215
29	K	A	-2.9057
30	I	A	0.0000
31	Q	A	-3.1797
32	D	A	-3.6812
33	K	A	-3.6984
34	E	A	-3.2604
35	G	A	-2.4686
36	I	A	-1.5986
37	P	A	-1.1542
38	P	A	-2.0965
39	D	A	-2.3295
40	Q	A	-1.5507
41	Q	A	0.0000
42	R	A	-1.8128
43	L	A	0.0000
44	I	A	-1.1950
45	F	A	-0.6308
46	A	A	-0.6804
47	G	A	-1.1653
48	K	A	-1.9210
49	Q	A	-2.5147
50	L	A	0.0000
51	E	A	-3.9567
52	D	A	-4.3360
53	G	A	-3.0291
54	R	A	-3.2288
55	T	A	-2.6495
56	L	A	0.0000
57	S	A	-1.9764
58	D	A	-1.9970
59	Y	A	-1.7384
60	N	A	-2.0797
61	I	A	0.0000
62	Q	A	-3.0350
63	K	A	-3.6725
64	E	A	-3.1276
65	S	A	-1.8068
66	T	A	-1.0354
67	L	A	0.0000
68	H	A	-0.7979
69	L	A	0.0000
70	V	A	0.2793
71	L	A	-0.0410
72	R	A	-1.6413
73	L	A	-0.5492
74	R	A	-2.0379
75	G	A	-1.3959
76	G	A	-0.8121