Project name: fibril

Chain sequence(s)	B: GPWANICAGKSSNEIRTCDRHGCGQYSAQRSQRPHQGVDVLCSAGSTVYAPFTGMIVGQEKPYQNKNAINNGVRISGRGFCVKMFYIKPIKYKGPIKKGEKLGTLLPLQKVYPGIQSHVHIENCDSSDPTAYL
Selected Chain(s)	B
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 B 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                                          (00:01:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:15)

• Minimal score value: -3.5712
• Maximal score value: 3.0071
• Average score: -0.4027
• Total score value: -53.557

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	B	-0.3028
2	P	B	-0.1548
3	W	B	0.6746
4	A	B	0.2733
5	N	B	-0.4525
6	I	B	0.8186
7	C	B	0.4638
8	A	B	-0.5473
9	G	B	-1.4921
10	K	B	-2.2118
11	S	B	-1.5532
12	S	B	-1.7527
13	N	B	-2.0140
14	E	B	-1.9378
15	I	B	0.0517
16	R	B	-1.6352
17	T	B	-1.0602
18	C	B	-1.5844
19	D	B	-3.2347
20	R	B	-3.1555
21	H	B	-2.5408
22	G	B	-1.8311
23	C	B	-0.8675
24	G	B	-1.2656
25	Q	B	-0.9494
26	Y	B	0.3148
27	S	B	-0.1107
28	A	B	-1.3413
29	Q	B	-2.3365
30	R	B	-2.7349
31	S	B	-2.2829
32	Q	B	-2.8684
33	R	B	-2.7838
34	P	B	-2.5376
35	H	B	-2.3642
36	Q	B	-1.7678
37	G	B	-0.9119
38	V	B	0.1160
39	D	B	-0.7452
40	V	B	1.7837
41	L	B	1.9818
42	C	B	1.4956
43	S	B	0.8733
44	A	B	0.8721
45	G	B	0.0277
46	S	B	0.1501
47	T	B	0.9061
48	V	B	2.4856
49	Y	B	2.2727
50	A	B	1.4659
51	P	B	1.2106
52	F	B	1.6872
53	T	B	0.8036
54	G	B	1.0325
55	M	B	1.7181
56	I	B	2.3421
57	V	B	1.1560
58	G	B	-0.5986
59	Q	B	-2.2463
60	E	B	-2.7934
61	K	B	-2.8488
62	P	B	-2.0083
63	Y	B	-0.5893
64	Q	B	-1.7967
65	N	B	-2.6558
66	K	B	-3.0703
67	N	B	-1.9493
68	A	B	-0.3984
69	I	B	0.9397
70	N	B	-0.7726
71	N	B	-1.0896
72	G	B	-0.4248
73	V	B	-0.2030
74	R	B	-0.8504
75	I	B	0.9596
76	S	B	-0.2436
77	G	B	-0.9899
78	R	B	-1.1794
79	G	B	0.2797
80	F	B	1.5845
81	C	B	0.9142
82	V	B	1.2633
83	K	B	0.3352
84	M	B	1.7218
85	F	B	3.0071
86	Y	B	2.9877
87	I	B	2.1588
88	K	B	-0.2184
89	P	B	0.1031
90	I	B	0.8237
91	K	B	-0.7587
92	Y	B	0.0354
93	K	B	-1.2669
94	G	B	-0.8609
95	P	B	0.1927
96	I	B	0.3803
97	K	B	-2.0173
98	K	B	-3.0501
99	G	B	-2.9974
100	E	B	-3.5712
101	K	B	-2.4395
102	L	B	-0.3159
103	G	B	-0.2930
104	T	B	0.8015
105	L	B	2.2223
106	L	B	2.1713
107	P	B	1.1750
108	L	B	1.4353
109	Q	B	-0.6748
110	K	B	-0.6724
111	V	B	1.3874
112	Y	B	1.3866
113	P	B	0.3503
114	G	B	-0.1481
115	I	B	-0.0417
116	Q	B	-1.0539
117	S	B	-0.6492
118	H	B	-0.8083
119	V	B	0.4860
120	H	B	-0.2024
121	I	B	0.3340
122	E	B	-1.6134
123	N	B	-1.1744
124	C	B	-0.7796
125	D	B	-2.3355
126	S	B	-1.3184
127	S	B	-1.7158
128	D	B	-2.3269
129	P	B	-1.4303
130	T	B	-0.5135
131	A	B	1.0581
132	Y	B	2.1466
133	L	B	2.1093