Project name: alpha syn

Chain sequence(s)	A: VLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQ; C: VLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQ; B: VLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQ; E: VLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQ; D: VLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQ; G: VLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQ; F: VLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQ; I: VLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQ; H: VLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQ; K: VLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQ; J: VLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQ; L: VLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQ
Selected Chain(s)	A,C,B,E,D,G,F,I,H,K,J,L
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                                          (00:16:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:16:33)

• Minimal score value: -4.8371
• Maximal score value: 4.4924
• Average score: -0.249
• Total score value: -188.2358

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	3.9930
38	L	A	4.4924
39	Y	A	3.4487
40	V	A	3.0530
41	G	A	0.3626
42	S	A	0.0822
43	K	A	-2.1220
44	T	A	-1.5639
45	K	A	-1.3357
46	E	A	-1.0637
47	G	A	-0.5440
48	V	A	0.1199
49	V	A	0.4899
50	H	A	0.0658
51	G	A	-0.0334
52	V	A	0.3333
53	A	A	0.0000
54	T	A	0.1939
55	V	A	0.0039
56	A	A	-0.3641
57	E	A	-1.1813
58	K	A	-1.8568
59	T	A	-1.5732
60	K	A	-2.6131
61	E	A	-2.3873
62	Q	A	-1.6336
63	V	A	-0.0927
64	T	A	0.2048
65	N	A	0.7546
66	V	A	1.7227
67	G	A	0.5461
68	G	A	0.5941
69	A	A	0.4501
70	V	A	0.6540
71	V	A	0.5287
72	T	A	0.1533
73	G	A	-0.2814
74	V	A	0.3275
75	T	A	0.2527
76	A	A	0.5064
77	V	A	0.7016
78	A	A	-0.0136
79	Q	A	-0.8329
80	K	A	-1.3397
81	T	A	-0.6048
82	V	A	0.2917
83	E	A	-1.8751
84	G	A	-1.0639
85	A	A	-0.5526
86	G	A	0.0000
87	S	A	-0.0209
88	I	A	0.3517
89	A	A	0.0000
90	A	A	0.1835
91	A	A	0.0000
92	T	A	0.7430
93	G	A	1.0087
94	F	A	1.2613
95	V	A	0.8730
96	K	A	-2.4597
97	K	A	-4.2253
98	D	A	-4.7375
99	Q	A	-3.3644
37	V	B	4.4169
38	L	B	4.2982
39	Y	B	3.2581
40	V	B	2.7137
41	G	B	0.7327
42	S	B	0.2290
43	K	B	-1.6660
44	T	B	-1.5445
45	K	B	-1.2838
46	E	B	0.0000
47	G	B	0.0000
48	V	B	0.0000
49	V	B	0.0000
50	H	B	0.0000
51	G	B	0.0000
52	V	B	0.0000
53	A	B	0.0000
54	T	B	0.0712
55	V	B	0.0000
56	A	B	-0.4240
57	E	B	-0.8823
58	K	B	-1.6110
59	T	B	-1.6162
60	K	B	-2.3417
61	E	B	0.0000
62	Q	B	-1.4192
63	V	B	0.0000
64	T	B	0.3561
65	N	B	0.0000
66	V	B	1.6296
67	G	B	0.9123
68	G	B	0.0000
69	A	B	0.0000
70	V	B	0.0000
71	V	B	0.0000
72	T	B	0.0000
73	G	B	-0.2508
74	V	B	0.0000
75	T	B	0.0501
76	A	B	0.0000
77	V	B	0.0000
78	A	B	0.0000
79	Q	B	0.0000
80	K	B	0.0000
81	T	B	0.0000
82	V	B	-0.8671
83	E	B	-2.5893
84	G	B	-1.4463
85	A	B	-0.8129
86	G	B	0.0000
87	S	B	-0.0177
88	I	B	0.0000
89	A	B	0.0000
90	A	B	0.0524
91	A	B	0.0000
92	T	B	0.6873
93	G	B	0.0000
94	F	B	1.1692
95	V	B	0.3076
96	K	B	-2.3254
97	K	B	-4.3677
98	D	B	-4.7362
99	Q	B	-3.7458
37	V	C	3.6084
38	L	C	3.4017
39	Y	C	2.4747
40	V	C	2.0971
41	G	C	0.7370
42	S	C	0.0621
43	K	C	-1.5504
44	T	C	-1.1917
45	K	C	-1.0639
46	E	C	0.0000
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	-0.0141
55	V	C	0.0000
56	A	C	-0.2951
57	E	C	-0.7566
58	K	C	-1.1780
59	T	C	-1.2198
60	K	C	-1.9986
61	E	C	0.0000
62	Q	C	-1.1080
63	V	C	0.0000
64	T	C	0.2806
65	N	C	0.0000
66	V	C	1.8094
67	G	C	0.8603
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	-0.3189
74	V	C	0.0000
75	T	C	-0.0989
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	-0.9328
83	E	C	-2.9218
84	G	C	-1.5544
85	A	C	-0.7162
86	G	C	0.0000
87	S	C	-0.0727
88	I	C	0.0000
89	A	C	0.0000
90	A	C	-0.0166
91	A	C	0.0000
92	T	C	0.4866
93	G	C	0.0000
94	F	C	1.0097
95	V	C	0.4180
96	K	C	-1.9032
97	K	C	-3.4335
98	D	C	-4.0069
99	Q	C	-3.5236
37	V	D	3.3596
38	L	D	3.4009
39	Y	D	2.4617
40	V	D	2.2220
41	G	D	0.5044
42	S	D	-0.0552
43	K	D	-1.5560
44	T	D	-1.3010
45	K	D	-1.1981
46	E	D	0.0000
47	G	D	0.0000
48	V	D	0.0000
49	V	D	0.0000
50	H	D	0.0000
51	G	D	0.0000
52	V	D	0.0000
53	A	D	0.0000
54	T	D	0.0000
55	V	D	0.0000
56	A	D	-0.3537
57	E	D	-0.8981
58	K	D	0.0000
59	T	D	-1.2335
60	K	D	-1.9600
61	E	D	0.0000
62	Q	D	-1.1463
63	V	D	0.0000
64	T	D	0.2723
65	N	D	0.0000
66	V	D	1.7952
67	G	D	0.8859
68	G	D	0.0000
69	A	D	0.0000
70	V	D	0.0000
71	V	D	0.0000
72	T	D	0.0000
73	G	D	-0.2510
74	V	D	0.0000
75	T	D	-0.0991
76	A	D	0.0000
77	V	D	0.0000
78	A	D	0.0000
79	Q	D	0.0000
80	K	D	0.0000
81	T	D	0.0000
82	V	D	-1.0259
83	E	D	-2.7582
84	G	D	-1.5218
85	A	D	-0.8118
86	G	D	0.0000
87	S	D	-0.0409
88	I	D	0.0000
89	A	D	0.0000
90	A	D	-0.0136
91	A	D	0.0000
92	T	D	0.4693
93	G	D	0.0000
94	F	D	1.0664
95	V	D	0.2457
96	K	D	-2.0131
97	K	D	-3.8541
98	D	D	-4.3936
99	Q	D	-3.5576
37	V	E	3.9501
38	L	E	3.9970
39	Y	E	3.2312
40	V	E	2.7375
41	G	E	0.0000
42	S	E	0.0839
43	K	E	-1.7804
44	T	E	-2.0481
45	K	E	-2.0401
46	E	E	-1.6572
47	G	E	0.0000
48	V	E	0.0000
49	V	E	0.0000
50	H	E	-0.1687
51	G	E	0.0000
52	V	E	0.0000
53	A	E	0.0000
54	T	E	0.4321
55	V	E	0.0000
56	A	E	-0.6567
57	E	E	-1.6002
58	K	E	-2.3440
59	T	E	-2.0929
60	K	E	-2.9075
61	E	E	0.0000
62	Q	E	-1.6755
63	V	E	0.0000
64	T	E	0.1579
65	N	E	0.0000
66	V	E	1.8231
67	G	E	1.0306
68	G	E	0.0000
69	A	E	0.0000
70	V	E	0.0000
71	V	E	0.0000
72	T	E	0.0000
73	G	E	-0.1928
74	V	E	0.0000
75	T	E	0.0448
76	A	E	0.0000
77	V	E	0.0000
78	A	E	0.0000
79	Q	E	0.0000
80	K	E	0.0000
81	T	E	0.0000
82	V	E	-1.1312
83	E	E	-2.8590
84	G	E	-1.8773
85	A	E	-0.9776
86	G	E	0.0000
87	S	E	-0.0105
88	I	E	0.0000
89	A	E	0.0000
90	A	E	0.2434
91	A	E	0.0000
92	T	E	0.8684
93	G	E	0.0000
94	F	E	1.1637
95	V	E	0.0212
96	K	E	-2.7983
97	K	E	-4.5798
98	D	E	-4.8371
99	Q	E	-3.8868
37	V	F	4.0879
38	L	F	4.2284
39	Y	F	3.6612
40	V	F	3.1632
41	G	F	0.9799
42	S	F	0.2653
43	K	F	-2.2559
44	T	F	-2.2392
45	K	F	-3.0231
46	E	F	-2.8542
47	G	F	-1.3400
48	V	F	-0.7536
49	V	F	0.0468
50	H	F	-0.3356
51	G	F	-0.3413
52	V	F	0.2873
53	A	F	0.4787
54	T	F	0.6691
55	V	F	0.4910
56	A	F	-0.7346
57	E	F	-2.5134
58	K	F	-2.7049
59	T	F	-2.3148
60	K	F	-3.3717
61	E	F	-2.7027
62	Q	F	-2.1843
63	V	F	-0.6392
64	T	F	-0.0483
65	N	F	0.4946
66	V	F	1.8685
67	G	F	1.0385
68	G	F	0.8163
69	A	F	0.7016
70	V	F	0.6410
71	V	F	0.5151
72	T	F	0.1053
73	G	F	-0.2393
74	V	F	0.3581
75	T	F	0.2317
76	A	F	0.3060
77	V	F	0.5138
78	A	F	0.0000
79	Q	F	-0.4692
80	K	F	-0.8791
81	T	F	-0.7831
82	V	F	-0.8540
83	E	F	-2.4768
84	G	F	-1.8335
85	A	F	-0.8304
86	G	F	-0.5366
87	S	F	-0.0189
88	I	F	0.5637
89	A	F	0.4718
90	A	F	0.2696
91	A	F	0.4630
92	T	F	0.8431
93	G	F	1.2624
94	F	F	1.9237
95	V	F	0.4467
96	K	F	-2.7066
97	K	F	-4.7105
98	D	F	-4.6042
99	Q	F	-3.3122
37	V	G	4.1025
38	L	G	4.2918
39	Y	G	3.7407
40	V	G	3.2633
41	G	G	1.0329
42	S	G	0.3038
43	K	G	-2.3041
44	T	G	-2.2635
45	K	G	-2.9998
46	E	G	-2.7941
47	G	G	-1.2950
48	V	G	-0.6622
49	V	G	0.2230
50	H	G	0.0025
51	G	G	-0.1164
52	V	G	0.5625
53	A	G	0.5275
54	T	G	0.4122
55	V	G	0.0563
56	A	G	-0.5196
57	E	G	-1.7095
58	K	G	-2.0589
59	T	G	-1.8692
60	K	G	-3.0570
61	E	G	-2.5149
62	Q	G	-2.1546
63	V	G	-0.6762
64	T	G	-0.0961
65	N	G	0.4723
66	V	G	1.8520
67	G	G	1.0383
68	G	G	0.8169
69	A	G	0.6076
70	V	G	0.6303
71	V	G	0.5066
72	T	G	0.1219
73	G	G	-0.2318
74	V	G	0.3497
75	T	G	0.2332
76	A	G	0.3704
77	V	G	0.4920
78	A	G	0.0000
79	Q	G	-0.4558
80	K	G	-0.8334
81	T	G	-0.8086
82	V	G	-1.0056
83	E	G	-2.5816
84	G	G	-1.7291
85	A	G	-0.8578
86	G	G	-0.5768
87	S	G	-0.0889
88	I	G	0.4511
89	A	G	0.4120
90	A	G	0.2312
91	A	G	0.4532
92	T	G	0.8495
93	G	G	1.2935
94	F	G	1.9862
95	V	G	0.7296
96	K	G	-2.1049
97	K	G	-3.6097
98	D	G	-4.0313
99	Q	G	-3.0966
37	V	H	3.7711
38	L	H	4.1615
39	Y	H	3.2399
40	V	H	2.8245
41	G	H	0.6568
42	S	H	0.0000
43	K	H	-1.9387
44	T	H	-2.1050
45	K	H	-2.0533
46	E	H	0.0000
47	G	H	0.0000
48	V	H	0.0000
49	V	H	0.0000
50	H	H	0.0000
51	G	H	0.0000
52	V	H	0.0000
53	A	H	0.0000
54	T	H	0.1695
55	V	H	0.0000
56	A	H	-0.5386
57	E	H	-1.0749
58	K	H	-1.8238
59	T	H	-1.6791
60	K	H	-2.3725
61	E	H	0.0000
62	Q	H	-1.6833
63	V	H	0.0000
64	T	H	0.1306
65	N	H	0.0000
66	V	H	1.7431
67	G	H	1.0186
68	G	H	0.0000
69	A	H	0.0000
70	V	H	0.0000
71	V	H	0.0000
72	T	H	0.0162
73	G	H	-0.1668
74	V	H	0.0000
75	T	H	0.0444
76	A	H	0.0000
77	V	H	0.0000
78	A	H	0.0000
79	Q	H	0.0000
80	K	H	0.0000
81	T	H	0.0000
82	V	H	-1.2856
83	E	H	-3.0169
84	G	H	-1.9935
85	A	H	-1.0406
86	G	H	0.0000
87	S	H	-0.0464
88	I	H	0.0000
89	A	H	0.0000
90	A	H	0.2147
91	A	H	0.0000
92	T	H	0.8455
93	G	H	0.0000
94	F	H	1.1863
95	V	H	0.2839
96	K	H	-2.1416
97	K	H	-4.1186
98	D	H	-4.2882
99	Q	H	-3.6378
37	V	I	3.5023
38	L	I	3.3490
39	Y	I	2.4396
40	V	I	2.0572
41	G	I	0.4587
42	S	I	-0.0574
43	K	I	-1.5256
44	T	I	-1.1386
45	K	I	-1.2116
46	E	I	-0.9407
47	G	I	0.0000
48	V	I	0.0000
49	V	I	0.0000
50	H	I	0.0000
51	G	I	0.0000
52	V	I	0.0000
53	A	I	0.0000
54	T	I	0.0000
55	V	I	0.0000
56	A	I	-0.3411
57	E	I	-0.8294
58	K	I	-1.2257
59	T	I	-1.1576
60	K	I	-1.9113
61	E	I	0.0000
62	Q	I	-1.0760
63	V	I	0.0000
64	T	I	0.2390
65	N	I	0.0000
66	V	I	1.8659
67	G	I	0.8935
68	G	I	0.0000
69	A	I	0.0000
70	V	I	0.0000
71	V	I	0.0000
72	T	I	0.0000
73	G	I	-0.2732
74	V	I	0.0000
75	T	I	-0.0983
76	A	I	0.0000
77	V	I	0.0000
78	A	I	0.0000
79	Q	I	0.0000
80	K	I	0.0000
81	T	I	0.0000
82	V	I	-1.1731
83	E	I	-3.0874
84	G	I	-1.8893
85	A	I	-0.8809
86	G	I	0.0000
87	S	I	-0.0538
88	I	I	0.0000
89	A	I	0.0000
90	A	I	-0.0191
91	A	I	0.0000
92	T	I	0.4350
93	G	I	0.0000
94	F	I	0.9791
95	V	I	0.0479
96	K	I	-2.2286
97	K	I	-3.8619
98	D	I	-4.1535
99	Q	I	-3.5378
37	V	J	3.6641
38	L	J	3.3878
39	Y	J	2.4076
40	V	J	2.1808
41	G	J	0.5419
42	S	J	-0.0803
43	K	J	-1.5729
44	T	J	-1.2610
45	K	J	-1.1157
46	E	J	0.0000
47	G	J	0.0000
48	V	J	0.0000
49	V	J	0.0000
50	H	J	0.0000
51	G	J	0.0000
52	V	J	0.0000
53	A	J	0.0000
54	T	J	-0.0182
55	V	J	0.0000
56	A	J	-0.3448
57	E	J	-0.8917
58	K	J	-1.2672
59	T	J	-1.2405
60	K	J	-1.8556
61	E	J	0.0000
62	Q	J	-1.1093
63	V	J	0.0000
64	T	J	0.2802
65	N	J	0.0000
66	V	J	1.7869
67	G	J	0.9900
68	G	J	0.0000
69	A	J	0.0000
70	V	J	0.0000
71	V	J	0.0000
72	T	J	0.0000
73	G	J	-0.3093
74	V	J	0.0000
75	T	J	-0.1075
76	A	J	0.0000
77	V	J	0.0000
78	A	J	0.0000
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