Project name: SynucleinFibril

Chain sequence(s)	A: VLYVGSSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKK; C: VLYVGSSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKK; B: VLYVGSSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKK; E: VLYVGSSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKK; D: VLYVGSSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKK; F: VLYVGSSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKK
Selected Chain(s)	A,C,B,E,D,F
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                                          (00:05:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:28)

• Minimal score value: -3.9266
• Maximal score value: 4.7506
• Average score: -0.2607
• Total score value: -95.4211

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
37	V	A	4.4769
38	L	A	4.7023
39	Y	A	4.1285
40	V	A	2.9383
41	G	A	0.0000
42	S	A	-1.0636
43	K	A	-2.6390
44	T	A	0.0000
45	K	A	0.0000
46	E	A	-1.5806
47	G	A	0.0000
48	V	A	0.0000
49	V	A	0.0000
50	H	A	0.0000
51	G	A	0.0000
52	V	A	0.0000
53	A	A	0.0000
54	T	A	0.4737
55	V	A	0.0000
56	A	A	-1.1577
57	E	A	-2.3696
58	K	A	-3.5144
59	T	A	-3.1114
60	K	A	-3.8841
61	E	A	-3.2806
62	Q	A	-2.0600
63	V	A	0.0000
64	T	A	0.4722
65	N	A	0.0000
66	V	A	1.7357
67	G	A	1.0417
68	G	A	0.0000
69	A	A	0.0000
70	V	A	0.0000
71	V	A	0.0000
72	T	A	0.0000
73	G	A	-0.2825
74	V	A	0.0000
75	T	A	0.1125
76	A	A	0.0000
77	V	A	0.0000
78	A	A	0.0000
79	Q	A	0.0000
80	K	A	0.0000
81	T	A	0.0000
82	V	A	-0.8708
83	E	A	-2.4256
84	G	A	-1.4935
85	A	A	-1.0015
86	G	A	0.0000
87	S	A	0.0585
88	I	A	0.0000
89	A	A	0.0000
90	A	A	0.3667
91	A	A	0.0000
92	T	A	0.7392
93	G	A	0.0000
94	F	A	1.1743
95	V	A	0.0358
96	K	A	-2.2027
97	K	A	-3.6024
37	V	B	3.6647
38	L	B	4.0028
39	Y	B	3.6811
40	V	B	2.6169
41	G	B	0.1288
42	S	B	-1.0610
43	K	B	-2.6595
44	T	B	-2.0967
45	K	B	-2.0994
46	E	B	-1.8724
47	G	B	-1.1297
48	V	B	-0.3698
49	V	B	0.2602
50	H	B	-0.0479
51	G	B	-0.2379
52	V	B	0.4632
53	A	B	0.0000
54	T	B	0.2493
55	V	B	0.0000
56	A	B	-0.8080
57	E	B	-1.9085
58	K	B	-3.2585
59	T	B	-2.3056
60	K	B	-3.1861
61	E	B	-3.0261
62	Q	B	-1.5964
63	V	B	0.0216
64	T	B	0.3125
65	N	B	0.3716
66	V	B	1.6363
67	G	B	0.4890
68	G	B	0.6426
69	A	B	0.4607
70	V	B	0.6400
71	V	B	0.5799
72	T	B	0.0823
73	G	B	-0.4065
74	V	B	0.2173
75	T	B	0.1894
76	A	B	0.4880
77	V	B	0.6613
78	A	B	-0.1420
79	Q	B	-1.0486
80	K	B	-1.4736
81	T	B	-0.6469
82	V	B	0.3035
83	E	B	-1.7294
84	G	B	-1.0725
85	A	B	-0.6246
86	G	B	0.0000
87	S	B	0.0036
88	I	B	0.3729
89	A	B	0.0000
90	A	B	0.2276
91	A	B	0.0000
92	T	B	0.8432
93	G	B	0.0000
94	F	B	1.4170
95	V	B	1.0010
96	K	B	-1.7596
97	K	B	-2.8215
37	V	C	4.4996
38	L	C	4.7506
39	Y	C	4.1761
40	V	C	2.9593
41	G	C	0.0000
42	S	C	-1.5326
43	K	C	-3.5981
44	T	C	0.0000
45	K	C	-2.6315
46	E	C	-1.8771
47	G	C	0.0000
48	V	C	0.0000
49	V	C	0.0000
50	H	C	0.0000
51	G	C	0.0000
52	V	C	0.0000
53	A	C	0.0000
54	T	C	0.3593
55	V	C	0.0000
56	A	C	-1.0310
57	E	C	-2.1180
58	K	C	-3.2403
59	T	C	-2.9970
60	K	C	-3.8964
61	E	C	-3.2995
62	Q	C	-2.1660
63	V	C	0.0000
64	T	C	0.4364
65	N	C	0.0000
66	V	C	1.7467
67	G	C	1.0315
68	G	C	0.0000
69	A	C	0.0000
70	V	C	0.0000
71	V	C	0.0000
72	T	C	0.0000
73	G	C	-0.2604
74	V	C	0.0000
75	T	C	0.1514
76	A	C	0.0000
77	V	C	0.0000
78	A	C	0.0000
79	Q	C	0.0000
80	K	C	0.0000
81	T	C	0.0000
82	V	C	-0.9599
83	E	C	-2.4983
84	G	C	-1.5431
85	A	C	-1.0308
86	G	C	0.0000
87	S	C	0.0658
88	I	C	0.0000
89	A	C	0.0000
90	A	C	0.3709
91	A	C	0.0000
92	T	C	0.7167
93	G	C	0.0000
94	F	C	0.6424
95	V	C	-0.5065
96	K	C	-2.8104
97	K	C	-3.9266
37	V	D	3.6735
38	L	D	4.0070
39	Y	D	3.6839
40	V	D	2.6077
41	G	D	0.0199
42	S	D	-1.3258
43	K	D	-2.9526
44	T	D	-2.2168
45	K	D	-1.9398
46	E	D	-1.6705
47	G	D	-0.9690
48	V	D	-0.2743
49	V	D	0.2767
50	H	D	-0.1015
51	G	D	-0.1992
52	V	D	0.4038
53	A	D	0.2898
54	T	D	0.3690
55	V	D	0.0085
56	A	D	-0.7876
57	E	D	-2.1356
58	K	D	-3.1122
59	T	D	-2.3723
60	K	D	-3.4924
61	E	D	-3.3970
62	Q	D	-1.8776
63	V	D	-0.2109
64	T	D	0.2146
65	N	D	0.2756
66	V	D	1.6143
67	G	D	0.4712
68	G	D	0.6230
69	A	D	0.4423
70	V	D	0.6055
71	V	D	0.5637
72	T	D	0.0617
73	G	D	-0.4043
74	V	D	0.2241
75	T	D	0.2255
76	A	D	0.4918
77	V	D	0.6485
78	A	D	-0.1416
79	Q	D	-1.0375
80	K	D	-1.4513
81	T	D	-0.6552
82	V	D	0.2803
83	E	D	-1.7548
84	G	D	-1.0766
85	A	D	-0.6285
86	G	D	0.0000
87	S	D	0.0047
88	I	D	0.3720
89	A	D	0.0000
90	A	D	0.2265
91	A	D	0.0000
92	T	D	0.7370
93	G	D	0.0000
94	F	D	0.7941
95	V	D	0.1983
96	K	D	-2.5662
97	K	D	-3.1611
37	V	E	3.8184
38	L	E	4.3672
39	Y	E	4.0174
40	V	E	3.1728
41	G	E	0.6888
42	S	E	-0.8626
43	K	E	-2.5431
44	T	E	-1.6512
45	K	E	-1.9719
46	E	E	-1.7644
47	G	E	-0.9493
48	V	E	-0.2995
49	V	E	0.1296
50	H	E	-0.3460
51	G	E	-0.4658
52	V	E	0.3062
53	A	E	0.4365
54	T	E	0.6403
55	V	E	0.3852
56	A	E	-0.8773
57	E	E	-2.7012
58	K	E	-3.1942
59	T	E	-2.7035
60	K	E	-3.4950
61	E	E	-2.7347
62	Q	E	-2.0017
63	V	E	-0.3423
64	T	E	0.3369
65	N	E	0.0000
66	V	E	2.2044
67	G	E	1.1059
68	G	E	0.8393
69	A	E	0.6881
70	V	E	0.7905
71	V	E	0.5793
72	T	E	0.1175
73	G	E	-0.3420
74	V	E	0.3346
75	T	E	0.1611
76	A	E	0.3108
77	V	E	0.5381
78	A	E	0.0000
79	Q	E	-0.8026
80	K	E	-1.0228
81	T	E	-0.7832
82	V	E	-0.6022
83	E	E	-2.3631
84	G	E	-1.7607
85	A	E	-0.8493
86	G	E	-0.6102
87	S	E	0.0054
88	I	E	0.6976
89	A	E	0.5331
90	A	E	0.3348
91	A	E	0.4522
92	T	E	0.5221
93	G	E	0.4889
94	F	E	1.4104
95	V	E	0.0971
96	K	E	-2.5217
97	K	E	-3.3129
37	V	F	3.8347
38	L	F	4.3959
39	Y	F	4.0690
40	V	F	3.2285
41	G	F	0.0000
42	S	F	-1.1032
43	K	F	-3.0508
44	T	F	-2.3690
45	K	F	-3.1138
46	E	F	-2.7604
47	G	F	-1.3579
48	V	F	-0.6212
49	V	F	0.0939
50	H	F	-0.1326
51	G	F	-0.3280
52	V	F	0.5395
53	A	F	0.4665
54	T	F	0.3533
55	V	F	-0.0713
56	A	F	-0.7540
57	E	F	-2.0825
58	K	F	-2.6824
59	T	F	-2.3867
60	K	F	-3.3643
61	E	F	-2.7182
62	Q	F	-1.9288
63	V	F	-0.3232
64	T	F	0.3560
65	N	F	0.0000
66	V	F	2.2153
67	G	F	1.1143
68	G	F	0.8461
69	A	F	0.6919
70	V	F	0.7916
71	V	F	0.5844
72	T	F	0.1302
73	G	F	-0.3143
74	V	F	0.3927
75	T	F	0.1921
76	A	F	0.3596
77	V	F	0.5844
78	A	F	0.0000
79	Q	F	-0.8016
80	K	F	-1.0488
81	T	F	-0.8124
82	V	F	-0.7727
83	E	F	-2.4538
84	G	F	-1.8201
85	A	F	-0.8705
86	G	F	-0.6106
87	S	F	0.0146
88	I	F	0.7298
89	A	F	0.5568
90	A	F	0.3422
91	A	F	0.4612
92	T	F	0.5274
93	G	F	0.5007
94	F	F	1.1782
95	V	F	-0.0659
96	K	F	-2.6933
97	K	F	-3.2371