Project name: Brain Derived Beta Amyloid

Chain sequence(s)	A: VHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; C: VHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; B: VHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; E: VHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; D: VHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; G: VHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; F: VHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA; H: VHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Selected Chain(s)	A,C,B,E,D,G,F,H
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 all 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                                          (00:04:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:16)

• Minimal score value: -2.7763
• Maximal score value: 2.7109
• Average score: 0.0641
• Total score value: 15.8887

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
12	V	A	0.7017
13	H	A	-0.8875
14	H	A	-1.9729
15	Q	A	-2.1939
16	K	A	-2.0468
17	L	A	-0.3281
18	V	A	0.5471
19	F	A	1.1749
20	F	A	0.7848
21	A	A	-0.5582
22	E	A	-2.3730
23	D	A	-1.8517
24	V	A	0.5009
25	G	A	0.1219
26	S	A	-0.5062
27	N	A	-0.6626
28	K	A	-0.8133
29	G	A	-0.3083
30	A	A	0.2126
31	I	A	0.8740
32	I	A	0.6834
33	G	A	0.4401
34	L	A	0.6205
35	M	A	0.4517
36	V	A	0.8157
37	G	A	0.9176
38	G	A	0.7942
39	V	A	2.2066
40	V	A	1.6891
41	I	A	0.7989
42	A	A	0.6927
12	V	B	0.9505
13	H	B	-0.5152
14	H	B	-1.4086
15	Q	B	0.0000
16	K	B	-1.7008
17	L	B	-0.4894
18	V	B	0.0000
19	F	B	0.0000
20	F	B	0.0000
21	A	B	0.0000
22	E	B	-2.7342
23	D	B	0.0000
24	V	B	0.5358
25	G	B	0.4418
26	S	B	-0.1392
27	N	B	0.0000
28	K	B	-0.9660
29	G	B	0.0000
30	A	B	0.0000
31	I	B	0.0000
32	I	B	0.0000
33	G	B	0.0000
34	L	B	0.0000
35	M	B	0.0000
36	V	B	0.0000
37	G	B	0.7818
38	G	B	0.8950
39	V	B	1.6852
40	V	B	0.0000
41	I	B	0.0000
42	A	B	0.5557
12	V	C	1.1503
13	H	C	-0.2219
14	H	C	-1.0818
15	Q	C	0.0000
16	K	C	-1.4603
17	L	C	0.0000
18	V	C	0.0000
19	F	C	0.0000
20	F	C	0.0000
21	A	C	0.0000
22	E	C	-2.7736
23	D	C	0.0000
24	V	C	0.9474
25	G	C	0.6772
26	S	C	-0.3625
27	N	C	0.0000
28	K	C	-1.3680
29	G	C	0.0000
30	A	C	0.0000
31	I	C	0.0000
32	I	C	0.0000
33	G	C	0.0000
34	L	C	0.0000
35	M	C	0.0000
36	V	C	1.3951
37	G	C	1.0797
38	G	C	0.8789
39	V	C	1.7881
40	V	C	0.0000
41	I	C	0.0000
42	A	C	0.6987
12	V	D	1.1339
13	H	D	-0.6027
14	H	D	-1.4598
15	Q	D	-1.2368
16	K	D	-1.8349
17	L	D	-0.1960
18	V	D	0.5461
19	F	D	0.9473
20	F	D	-0.0872
21	A	D	-0.5397
22	E	D	-1.8849
23	D	D	-0.4908
24	V	D	1.1162
25	G	D	0.3823
26	S	D	-0.7366
27	N	D	-1.6341
28	K	D	-2.3088
29	G	D	-1.1862
30	A	D	-0.0453
31	I	D	1.0637
32	I	D	2.1033
33	G	D	1.8896
34	L	D	2.6213
35	M	D	2.5078
36	V	D	2.4832
37	G	D	0.9921
38	G	D	1.3067
39	V	D	2.4867
40	V	D	1.8327
41	I	D	0.9594
42	A	D	0.7635
12	V	E	0.5009
13	H	E	-1.0542
14	H	E	-2.1152
15	Q	E	-2.3066
16	K	E	-2.1159
17	L	E	-0.3160
18	V	E	0.5624
19	F	E	1.2021
20	F	E	0.7220
21	A	E	-0.5573
22	E	E	-2.3814
23	D	E	-1.8678
24	V	E	0.4929
25	G	E	0.1001
26	S	E	-0.6432
27	N	E	-0.9563
28	K	E	-1.5149
29	G	E	-0.5118
30	A	E	0.3018
31	I	E	0.9566
32	I	E	0.7731
33	G	E	0.2813
34	L	E	0.5878
35	M	E	0.4901
36	V	E	0.8440
37	G	E	0.8870
38	G	E	0.8918
39	V	E	2.6698
40	V	E	2.7109
41	I	E	2.5833
42	A	E	1.5967
12	V	F	0.3835
13	H	F	-0.9339
14	H	F	-1.7188
15	Q	F	0.0000
16	K	F	-1.9817
17	L	F	-0.5390
18	V	F	0.0000
19	F	F	0.0000
20	F	F	0.0000
21	A	F	0.0000
22	E	F	-2.7428
23	D	F	0.0000
24	V	F	0.5346
25	G	F	0.4533
26	S	F	-0.2221
27	N	F	0.0000
28	K	F	-1.2361
29	G	F	0.0000
30	A	F	0.0000
31	I	F	0.0000
32	I	F	0.0000
33	G	F	0.0000
34	L	F	0.0000
35	M	F	0.0000
36	V	F	0.0000
37	G	F	0.7593
38	G	F	0.9571
39	V	F	1.9462
40	V	F	0.0000
41	I	F	0.0000
42	A	F	1.1252
12	V	G	0.7024
13	H	G	-0.5698
14	H	G	-1.2576
15	Q	G	0.0000
16	K	G	-1.6660
17	L	G	0.0000
18	V	G	0.0000
19	F	G	0.0000
20	F	G	0.0000
21	A	G	0.0000
22	E	G	-2.7763
23	D	G	0.0000
24	V	G	0.9606
25	G	G	0.6775
26	S	G	-0.2663
27	N	G	0.0000
28	K	G	-1.3266
29	G	G	0.0000
30	A	G	0.0000
31	I	G	0.0000
32	I	G	0.0000
33	G	G	0.0000
34	L	G	0.0000
35	M	G	0.0000
36	V	G	1.2226
37	G	G	0.9777
38	G	G	0.8333
39	V	G	1.6848
40	V	G	0.0000
41	I	G	0.0000
42	A	G	0.5751
12	V	H	1.0423
13	H	H	-0.6790
14	H	H	-1.5024
15	Q	H	-1.2969
16	K	H	-1.9575
17	L	H	-0.3284
18	V	H	0.2984
19	F	H	0.7516
20	F	H	-0.1503
21	A	H	-0.6206
22	E	H	-1.9203
23	D	H	-0.4693
24	V	H	1.1489
25	G	H	0.4325
26	S	H	-0.6481
27	N	H	-1.4669
28	K	H	-2.0173
29	G	H	-0.8495
30	A	H	0.0468
31	I	H	0.7100
32	I	H	1.4671
33	G	H	0.0000
34	L	H	2.1632
35	M	H	2.0176
36	V	H	2.2265
37	G	H	0.8654
38	G	H	1.1788
39	V	H	2.3277
40	V	H	1.6423
41	I	H	0.7210
42	A	H	0.7273