Project name: Sirius_1

Chain sequence(s)	A: NKDEAGGNWKQFKGKVKEQWGKLTDDDITIIEGKRDQLVGKIQERYGYQKDQAEKEVVDWETRNEYRWMEGTFTSDVSSYLEGQAAKEFIAWLVRGRG
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                                          (00:04:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:34)

• Minimal score value: -4.0356
• Maximal score value: 0.8337
• Average score: -1.6128
• Total score value: -158.0503

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	N	A	-3.2324
2	K	A	-3.9078
3	D	A	-3.9930
4	E	A	-3.8646
5	A	A	0.0000
6	G	A	-2.6646
7	G	A	-2.5570
8	N	A	-2.2527
9	W	A	0.0000
10	K	A	-2.6009
11	Q	A	-2.5196
12	F	A	0.0000
13	K	A	0.0000
14	G	A	-2.3247
15	K	A	-2.3832
16	V	A	0.0000
17	K	A	-2.8995
18	E	A	-3.0443
19	Q	A	-2.1048
20	W	A	0.0000
21	G	A	-2.1838
22	K	A	-2.1251
23	L	A	0.0000
24	T	A	-1.0080
25	D	A	-0.6433
26	D	A	-0.0221
27	D	A	0.0000
28	I	A	0.0000
29	T	A	0.0000
30	I	A	0.0600
31	I	A	0.0000
32	E	A	-2.3334
33	G	A	-2.2502
34	K	A	-3.4310
35	R	A	-3.3699
36	D	A	-3.5715
37	Q	A	-2.7205
38	L	A	0.0000
39	V	A	0.0000
40	G	A	-2.4273
41	K	A	-1.9819
42	I	A	0.0000
43	Q	A	-2.8201
44	E	A	-2.8258
45	R	A	-2.0018
46	Y	A	-1.0657
47	G	A	-1.6172
48	Y	A	-2.0427
49	Q	A	-3.2751
50	K	A	-4.0247
51	D	A	-4.0356
52	Q	A	-3.2934
53	A	A	0.0000
54	E	A	-3.5591
55	K	A	-3.2363
56	E	A	-2.0720
57	V	A	0.0000
58	V	A	-0.9508
59	D	A	-1.5207
60	W	A	0.0000
61	E	A	-1.9863
62	T	A	-2.1722
63	R	A	-2.9137
64	N	A	-2.4788
65	E	A	-2.9930
66	Y	A	-1.9749
67	R	A	-2.6280
68	W	A	-0.5499
69	M	A	0.0000
70	E	A	-2.1222
71	G	A	-1.3549
72	T	A	-0.8896
73	F	A	0.0000
74	T	A	-1.6902
75	S	A	-1.2509
76	D	A	-2.1309
77	V	A	0.0000
78	S	A	-1.6317
79	S	A	-1.4737
80	Y	A	-2.3098
81	L	A	0.0000
82	E	A	-3.1005
83	G	A	-2.3294
84	Q	A	-2.5376
85	A	A	-1.6495
86	A	A	0.0000
87	K	A	-2.7426
88	E	A	-2.1860
89	F	A	0.1059
90	I	A	0.0353
91	A	A	-0.0474
92	W	A	0.5511
93	L	A	0.3802
94	V	A	0.8337
95	R	A	-1.1461
96	G	A	-1.2095
97	R	A	-2.0896
98	G	A	-1.6695