Project name: alpha syn

Status: done

Started: 2025-07-27 18:51:56
Settings
Chain sequence(s) A: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
C: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
B: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
E: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
D: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
G: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
F: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
I: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
H: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
J: MDVFMKGLSKAKEGVVAAAEKTKQGVAEAAGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKNEEGAPQEGILEDMPVDPDNEAYEMPSEEGYQDYEPEA
input PDB
Selected Chain(s) A,C,B,E,D,G,F,I,H,J
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Downloads Download all the data
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                                        (00:00:05)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:29:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:29:43)
Show buried residues

Minimal score value
-5.104
Maximal score value
3.225
Average score
-0.919
Total score value
-1286.6108

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
residue index residue name chain Aggrescan3D score
mutation
1 M A 1.0263
2 D A 0.2003
3 V A 2.2464
4 F A 2.5418
5 M A 1.5285
6 K A -0.5474
7 G A -0.8847
8 L A 0.3521
9 S A -0.9127
10 K A -2.0338
11 A A -2.1669
12 K A -2.9773
13 E A -2.1872
14 G A -0.2985
15 V A 1.6175
16 V A 1.9735
17 A A 0.2721
18 A A -0.1845
19 A A -0.1356
20 E A -2.2610
21 K A -3.1691
22 T A -2.4563
23 K A -3.2642
24 Q A -2.6108
25 G A -1.5448
26 V A -1.1704
27 A A -1.0475
28 E A -1.9372
29 A A -1.4467
30 A A -1.2373
31 G A -1.5141
32 K A -2.4818
33 T A -2.7320
34 K A -3.3719
35 E A -2.1176
36 G A -0.3489
37 V A 2.0877
38 L A 2.9000
39 Y A 3.2250
40 V A 2.4746
41 G A 0.1793
42 S A -0.6554
43 K A -2.7548
44 T A -2.5370
45 K A -3.1222
46 E A -2.8795
47 G A -1.4230
48 V A -0.4643
49 V A 0.2593
50 H A -0.3702
51 G A 0.2389
52 V A 1.3872
53 A A 1.3024
54 T A 1.2433
55 V A 1.3559
56 A A 0.1651
57 E A -1.3315
58 K A -2.4724
59 T A -2.2591
60 K A -3.0998
61 E A -3.0875
62 Q A -2.0833
63 V A -0.4748
64 T A -0.6465
65 N A -0.8113
66 V A -0.3246
67 G A -0.5250
68 G A -0.3764
69 A A 0.6996
70 V A 1.3435
71 V A 1.0156
72 T A 0.3091
73 G A -0.0317
74 V A 0.6965
75 T A 0.3546
76 A A 0.2433
77 V A 0.3914
78 A A -0.2697
79 Q A -0.7757
80 K A -1.4340
81 T A -1.0407
82 V A -1.0591
83 E A -2.2492
84 G A -1.2482
85 A A -1.0998
86 G A -1.1268
87 S A -0.3906
88 I A 0.7162
89 A A 0.2775
90 A A 0.4458
91 A A 0.5557
92 T A 0.0000
93 G A 1.0544
94 F A 1.3412
95 V A -0.0600
96 K A -2.0159
97 K A -2.8644
98 D A -2.2837
99 Q A -1.6790
100 L A -0.3711
101 G A -1.7619
102 K A -3.2535
103 N A -3.7271
104 E A -4.2886
105 E A -3.6141
106 G A -2.0965
107 A A -1.4257
108 P A -1.8724
109 Q A -2.1015
110 E A -1.9895
111 G A -0.4904
112 I A 1.2391
113 L A 1.2407
114 E A -1.0400
115 D A -1.3302
116 M A 0.1445
117 P A -0.0062
118 V A 0.3726
119 D A -2.0707
120 P A -2.3788
121 D A -3.2287
122 N A -3.0939
123 E A -3.0160
124 A A -1.5074
125 Y A -0.1905
126 E A -0.7449
127 M A 0.2144
128 P A -0.8748
129 S A -1.6896
130 E A -2.6640
131 E A -3.0704
132 G A -1.7846
133 Y A -0.8145
134 Q A -1.9601
135 D A -2.3614
136 Y A -1.0011
137 E A -2.4983
138 P A -2.2541
139 E A -2.1841
140 A A -1.1611
1 M B 0.8911
2 D B 0.2424
3 V B 2.1088
4 F B 2.5810
5 M B 1.5613
6 K B -0.4938
7 G B -0.5684
8 L B 0.4102
9 S B -1.2146
10 K B -2.2516
11 A B -1.9621
12 K B -2.6261
13 E B -1.9932
14 G B -0.4423
15 V B 1.6597
16 V B 2.0380
17 A B 0.5923
18 A B -0.4299
19 A B -1.5615
20 E B -3.3938
21 K B -3.6451
22 T B -2.7466
23 K B -2.9690
24 Q B -2.0706
25 G B -1.3790
26 V B 0.5872
27 A B -0.3167
28 E B -1.6609
29 A B -1.5983
30 A B -1.3182
31 G B -1.5247
32 K B -2.0752
33 T B -2.6901
34 K B -2.9678
35 E B -1.6455
36 G B -0.2609
37 V B 1.2910
38 L B 2.4988
39 Y B 2.5973
40 V B 2.1654
41 G B 0.0496
42 S B -0.8447
43 K B -3.1075
44 T B -2.6842
45 K B -2.9470
46 E B -2.4375
47 G B 0.0000
48 V B 0.0000
49 V B 0.0000
50 H B -0.2076
51 G B 0.0000
52 V B 0.8496
53 A B 1.0123
54 T B 1.0219
55 V B 0.6164
56 A B 0.0094
57 E B -1.0384
58 K B -1.6717
59 T B -1.6610
60 K B -2.4225
61 E B -2.1357
62 Q B -1.5635
63 V B -0.5338
64 T B 0.0000
65 N B -0.7347
66 V B 0.0000
67 G B -0.7877
68 G B 0.0000
69 A B 0.0000
70 V B 0.0000
71 V B 0.0000
72 T B 0.0664
73 G B -0.2288
74 V B 0.0000
75 T B 0.0000
76 A B 0.0000
77 V B 0.0000
78 A B 0.0000
79 Q B 0.0000
80 K B -1.0666
81 T B -1.2162
82 V B 0.0000
83 E B -2.4792
84 G B -1.5473
85 A B -1.0365
86 G B -0.8305
87 S B 0.0000
88 I B 0.0000
89 A B 0.0000
90 A B 0.0000
91 A B 0.0000
92 T B 0.0000
93 G B 0.0000
94 F B 0.0000
95 V B 0.0000
96 K B -2.1016
97 K B -2.8445
98 D B -2.5911
99 Q B -2.1475
100 L B -1.4224
101 G B -2.0222
102 K B -3.3912
103 N B -3.6289
104 E B -3.9699
105 E B -3.8385
106 G B -2.5141
107 A B -1.4069
108 P B -1.8674
109 Q B -1.7821
110 E B -2.0146
111 G B -0.8382
112 I B 1.0980
113 L B 0.7647
114 E B -1.5240
115 D B -1.3394
116 M B 0.1830
117 P B 0.1706
118 V B 0.6232
119 D B -1.3805
120 P B -2.0849
121 D B -3.2235
122 N B -3.1641
123 E B -3.2165
124 A B -1.3165
125 Y B 0.0065
126 E B -1.5644
127 M B -0.7427
128 P B -0.9516
129 S B -1.5657
130 E B -2.5557
131 E B -2.9254
132 G B -1.6722
133 Y B -0.6081
134 Q B -1.6675
135 D B -1.9519
136 Y B -0.8224
137 E B -2.2871
138 P B -1.8593
139 E B -2.1870
140 A B -1.1708
1 M C 1.0125
2 D C -0.0059
3 V C 1.9441
4 F C 1.8759
5 M C 1.0377
6 K C -0.4357
7 G C 0.1958
8 L C 1.0545
9 S C -1.0995
10 K C -1.9713
11 A C -1.8749
12 K C -2.8832
13 E C -2.2856
14 G C -0.3688
15 V C 1.7375
16 V C 2.3281
17 A C 1.0626
18 A C -0.1331
19 A C -1.0634
20 E C -2.7830
21 K C -3.2119
22 T C -2.4874
23 K C -2.9477
24 Q C -2.2786
25 G C -1.2357
26 V C -0.7694
27 A C -1.0123
28 E C -1.1419
29 A C 0.0000
30 A C -1.2426
31 G C -1.4390
32 K C -1.7765
33 T C -2.4812
34 K C -2.4361
35 E C -1.5842
36 G C -0.3768
37 V C 0.5867
38 L C 1.4790
39 Y C 1.7868
40 V C 1.9728
41 G C -0.0013
42 S C 0.0000
43 K C -2.5992
44 T C -1.9946
45 K C -2.1764
46 E C -1.7302
47 G C 0.0000
48 V C 0.0000
49 V C 0.0000
50 H C -0.4321
51 G C 0.0000
52 V C 0.7097
53 A C 0.4675
54 T C 0.4664
55 V C 0.4941
56 A C -0.1443
57 E C -0.9401
58 K C -1.3104
59 T C -1.0998
60 K C -1.6016
61 E C -1.4125
62 Q C -1.0108
63 V C 0.0432
64 T C 0.0000
65 N C -0.7315
66 V C 0.0000
67 G C -0.6960
68 G C 0.0000
69 A C 0.0000
70 V C 0.0000
71 V C 0.0000
72 T C -0.2751
73 G C -0.4741
74 V C 0.0000
75 T C -0.1534
76 A C 0.0000
77 V C 0.0000
78 A C 0.0000
79 Q C 0.0000
80 K C -1.1567
81 T C -1.1309
82 V C 0.0000
83 E C -2.3362
84 G C -1.4667
85 A C -0.8991
86 G C -0.9729
87 S C 0.0000
88 I C 0.0000
89 A C 0.0000
90 A C 0.0000
91 A C 0.0000
92 T C 0.0000
93 G C 0.0000
94 F C 0.0000
95 V C 0.0000
96 K C -1.7376
97 K C -2.1466
98 D C 0.0000
99 Q C -2.0379
100 L C -1.5504
101 G C -2.4041
102 K C -3.4877
103 N C -3.7589
104 E C -3.9445
105 E C -3.8529
106 G C -2.3419
107 A C -1.5017
108 P C -1.9586
109 Q C -2.1240
110 E C -2.3562
111 G C -0.9572
112 I C 0.9381
113 L C 0.6838
114 E C -1.6032
115 D C -1.1348
116 M C -0.5917
117 P C -0.1608
118 V C 0.3059
119 D C -1.9678
120 P C -2.0492
121 D C -2.8579
122 N C -3.1407
123 E C -2.7428
124 A C -1.3825
125 Y C -0.2844
126 E C -1.6147
127 M C -0.3874
128 P C -0.7223
129 S C -1.5573
130 E C -2.6577
131 E C -2.8779
132 G C -1.5907
133 Y C -0.7197
134 Q C -1.7015
135 D C -1.8368
136 Y C -0.9767
137 E C -2.1115
138 P C -1.6856
139 E C -2.2227
140 A C -1.1545
1 M D 1.8819
2 D D 0.4626
3 V D 2.4205
4 F D 3.0412
5 M D 1.6575
6 K D -0.6287
7 G D 0.1613
8 L D 1.1628
9 S D -0.7364
10 K D -2.2927
11 A D -2.0627
12 K D -2.8117
13 E D -2.4036
14 G D -0.5592
15 V D 1.6802
16 V D 1.6870
17 A D 0.8129
18 A D -0.1066
19 A D -0.6804
20 E D -2.8869
21 K D -2.8483
22 T D -2.5559
23 K D -3.0050
24 Q D -2.2820
25 G D -0.2756
26 V D 1.0234
27 A D -0.2009
28 E D -1.1160
29 A D 0.0000
30 A D -0.9344
31 G D -1.3437
32 K D -1.5843
33 T D -2.3477
34 K D -2.8072
35 E D -1.9177
36 G D -0.7538
37 V D 0.5362
38 L D 1.4418
39 Y D 1.7595
40 V D 1.8134
41 G D 0.0062
42 S D 0.0000
43 K D -2.4623
44 T D -1.8172
45 K D -1.8628
46 E D -1.4189
47 G D 0.0000
48 V D 0.0000
49 V D 0.0000
50 H D -0.3158
51 G D 0.0000
52 V D 0.5952
53 A D 0.4552
54 T D 0.4480
55 V D 0.3171
56 A D -0.1451
57 E D -0.9251
58 K D -1.1551
59 T D -1.0793
60 K D -1.5288
61 E D -1.1497
62 Q D -0.8706
63 V D -0.0352
64 T D -0.3359
65 N D -0.6919
66 V D 0.0000
67 G D -0.7095
68 G D 0.0000
69 A D 0.0000
70 V D 0.0000
71 V D 0.0000
72 T D -0.2698
73 G D -0.4699
74 V D 0.0000
75 T D -0.1506
76 A D 0.0000
77 V D 0.0000
78 A D 0.0000
79 Q D 0.0000
80 K D -1.1434
81 T D -1.1172
82 V D 0.0000
83 E D -2.2732
84 G D -1.4390
85 A D -0.9030
86 G D -0.9647
87 S D 0.0000
88 I D 0.0000
89 A D 0.0000
90 A D 0.0000
91 A D 0.0000
92 T D 0.0000
93 G D 0.0000
94 F D 0.0000
95 V D 0.0000
96 K D -1.6311
97 K D -1.8673
98 D D -1.6453
99 Q D -1.7778
100 L D -0.4351
101 G D -1.3688
102 K D -3.2414
103 N D -3.3920
104 E D -4.2549
105 E D -3.8649
106 G D -2.9846
107 A D -1.7055
108 P D -1.6224
109 Q D -2.2860
110 E D -1.8527
111 G D -0.5656
112 I D 1.0613
113 L D 0.8844
114 E D -1.3062
115 D D -1.1928
116 M D 0.1101
117 P D -0.2223
118 V D 0.4241
119 D D -1.7958
120 P D -2.3096
121 D D -3.1874
122 N D -3.1380
123 E D -3.0222
124 A D -1.2392
125 Y D -0.0257
126 E D -1.1984
127 M D -0.6065
128 P D -1.2875
129 S D -1.8817
130 E D -2.6996
131 E D -2.9331
132 G D -1.5210
133 Y D -0.3782
134 Q D -1.9182
135 D D -2.3449
136 Y D -1.2610
137 E D -2.6439
138 P D -1.8298
139 E D -2.0995
140 A D -1.0198
1 M E 1.0260
2 D E 0.1906
3 V E 2.2579
4 F E 2.5108
5 M E 1.3413
6 K E -0.5951
7 G E 0.0676
8 L E 0.7474
9 S E -1.2822
10 K E -2.5714
11 A E -1.8540
12 K E -3.0021
13 E E -3.3870
14 G E -0.5370
15 V E 1.7568
16 V E 2.7553
17 A E 0.7888
18 A E -0.0573
19 A E -1.4712
20 E E -3.2804
21 K E -3.3856
22 T E -2.6748
23 K E -3.4431
24 Q E -2.2654
25 G E -0.5770
26 V E 1.0469
27 A E 0.3677
28 E E -0.0347
29 A E -0.3492
30 A E -0.5811
31 G E -1.3373
32 K E -1.8459
33 T E -2.5935
34 K E -3.1362
35 E E -2.3443
36 G E -0.9120
37 V E 0.5187
38 L E 1.4308
39 Y E 1.6417
40 V E 1.4688
41 G E -0.1837
42 S E -0.7698
43 K E -2.2807
44 T E -1.7653
45 K E -1.8536
46 E E -1.5082
47 G E 0.0000
48 V E -0.5793
49 V E 0.0000
50 H E -0.2960
51 G E 0.0000
52 V E 0.5946
53 A E 0.4448
54 T E 0.4336
55 V E 0.3059
56 A E -0.1489
57 E E -0.8953
58 K E -1.1003
59 T E -1.1052
60 K E -1.5686
61 E E -1.2471
62 Q E -0.9345
63 V E -0.0852
64 T E -0.3615
65 N E -0.7201
66 V E 0.0000
67 G E -0.8001
68 G E 0.0000
69 A E 0.0000
70 V E 0.0000
71 V E 0.0000
72 T E -0.2698
73 G E -0.4683
74 V E 0.0000
75 T E 0.0000
76 A E 0.0000
77 V E 0.0000
78 A E 0.0000
79 Q E 0.0000
80 K E -1.0438
81 T E -1.0883
82 V E 0.0000
83 E E -2.2879
84 G E -1.4673
85 A E -0.9182
86 G E -0.9957
87 S E 0.0000
88 I E 0.0000
89 A E 0.0000
90 A E 0.0000
91 A E 0.0000
92 T E 0.0000
93 G E 0.0000
94 F E 0.0000
95 V E 0.0000
96 K E -1.5395
97 K E -2.2173
98 D E 0.0000
99 Q E -1.8388
100 L E -1.4424
101 G E -1.3582
102 K E -3.3697
103 N E -3.8992
104 E E -4.1373
105 E E -3.9716
106 G E -2.5560
107 A E -2.0842
108 P E -1.8862
109 Q E -2.3420
110 E E -2.1464
111 G E -0.5580
112 I E 0.9306
113 L E 0.9054
114 E E -1.1294
115 D E -1.3856
116 M E -0.2659
117 P E -0.5829
118 V E 0.1841
119 D E -1.9070
120 P E -2.2666
121 D E -3.5051
122 N E -3.0829
123 E E -2.9072
124 A E -1.1125
125 Y E -0.0050
126 E E -0.9772
127 M E 0.0967
128 P E -0.6226
129 S E -1.7234
130 E E -3.0339
131 E E -3.2316
132 G E -1.9435
133 Y E -0.4336
134 Q E -2.1885
135 D E -2.3487
136 Y E -0.8559
137 E E -2.0534
138 P E -1.5965
139 E E -2.1514
140 A E -1.2369
1 M F 1.1570
2 D F 0.2637
3 V F 2.2616
4 F F 2.4289
5 M F 1.3187
6 K F -0.5041
7 G F -0.1371
8 L F 0.2303
9 S F -1.1844
10 K F -2.3452
11 A F -1.9276
12 K F -2.8954
13 E F -2.3715
14 G F -0.7125
15 V F 1.7165
16 V F 2.0065
17 A F 1.0033
18 A F 0.0382
19 A F -0.4929
20 E F -2.5146
21 K F -3.1151
22 T F -2.4986
23 K F -2.8256
24 Q F -2.0627
25 G F -0.8179
26 V F 0.7859
27 A F 0.2239
28 E F 0.0153
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Laboratory of Theory of Biopolymers 2018