Project name: Sirius_8

Chain sequence(s)	A: NKDEAGGNWKQFKGKVKEQWGKLTDDDMTIIEGKRDQLVGKIQERYGYQKDQAEKEVVDWETRNEYRWVKIVSRKSLGVQNVYDIGVEKDHNFLLANGLIASNEGTFTSDVSSYLEGQAAKEFIAWLVRGRG
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                                          (00:04:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:04)

• Minimal score value: -4.5099
• Maximal score value: 2.8385
• Average score: -1.191
• Total score value: -157.2057

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	-3.3193
2	K	A	-3.9585
3	D	A	-4.5099
4	E	A	-4.3748
5	A	A	-3.0197
6	G	A	-3.1547
7	G	A	-3.1379
8	N	A	-2.8543
9	W	A	-2.3726
10	K	A	-3.2768
11	Q	A	-2.8407
12	F	A	0.0000
13	K	A	-2.8867
14	G	A	-2.7284
15	K	A	-2.5881
16	V	A	0.0000
17	K	A	-3.1050
18	E	A	-3.1601
19	Q	A	-2.3412
20	W	A	0.0000
21	G	A	-2.2750
22	K	A	-2.6626
23	L	A	0.0000
24	T	A	-2.2080
25	D	A	-2.9141
26	D	A	-2.4287
27	D	A	0.0000
28	M	A	0.0000
29	T	A	-1.0740
30	I	A	-0.3598
31	I	A	0.0000
32	E	A	-1.6358
33	G	A	-1.7106
34	K	A	-2.4256
35	R	A	-2.5643
36	D	A	-2.8569
37	Q	A	-2.0851
38	L	A	0.0000
39	V	A	0.0000
40	G	A	-2.2298
41	K	A	-1.6670
42	I	A	0.0000
43	Q	A	-2.4171
44	E	A	-2.7855
45	R	A	-1.9932
46	Y	A	-1.0954
47	G	A	-1.4473
48	Y	A	-1.8094
49	Q	A	-3.0232
50	K	A	-3.7395
51	D	A	-3.7766
52	Q	A	-2.8686
53	A	A	0.0000
54	E	A	-3.4880
55	K	A	-3.4272
56	E	A	-2.3629
57	V	A	0.0000
58	V	A	-1.5774
59	D	A	-2.7974
60	W	A	0.0000
61	E	A	0.0000
62	T	A	-2.3580
63	R	A	-2.8908
64	N	A	-2.5515
65	E	A	-3.0205
66	Y	A	-1.6697
67	R	A	-1.7235
68	W	A	-0.3647
69	V	A	1.1973
70	K	A	0.1741
71	I	A	1.4544
72	V	A	1.7111
73	S	A	-0.5042
74	R	A	-2.0103
75	K	A	-2.4126
76	S	A	-0.7948
77	L	A	0.7090
78	G	A	0.4111
79	V	A	1.2341
80	Q	A	-0.1459
81	N	A	-0.3828
82	V	A	1.3914
83	Y	A	1.1116
84	D	A	-0.8162
85	I	A	-0.8374
86	G	A	-1.6892
87	V	A	-2.0673
88	E	A	-2.8538
89	K	A	-3.6285
90	D	A	-3.4610
91	H	A	-3.4495
92	N	A	-1.8359
93	F	A	0.4962
94	L	A	2.2300
95	L	A	0.0000
96	A	A	0.6317
97	N	A	-0.1518
98	G	A	0.7071
99	L	A	2.5511
100	I	A	2.8385
101	A	A	0.7815
102	S	A	-0.7953
103	N	A	-2.1438
104	E	A	-3.5607
105	G	A	-2.7921
106	T	A	-0.6639
107	F	A	1.0043
108	T	A	0.4243
109	S	A	-0.2510
110	D	A	-0.7323
111	V	A	1.2398
112	S	A	0.9003
113	S	A	0.5288
114	Y	A	1.6570
115	L	A	1.7662
116	E	A	0.0209
117	G	A	-0.5968
118	Q	A	-1.3554
119	A	A	-0.5641
120	A	A	-0.6833
121	K	A	-1.9472
122	E	A	-0.9544
123	F	A	0.6720
124	I	A	0.7531
125	A	A	0.5096
126	W	A	0.7655
127	L	A	0.6707
128	V	A	1.0636
129	R	A	-1.1867
130	G	A	-1.6303
131	R	A	-2.2927
132	G	A	-1.7074