Project name: fibril

Status: done

Started: 2024-04-30 11:10:19
Settings
Chain sequence(s) A: QCCTSICSLYQLENYC
C: QCCTSICSLYQLENYC
B: IVEQCCTSICSLYQLENYC
E: QCCTSICSLYQLENYC
D: IVEQCCTSICSLYQLENYC
G: QCCTSICSLYQLENYC
F: IVEQCCTSICSLYQLENYC
I: QCCTSICSLYQLENYC
H: IVEQCCTSICSLYQLENYC
K: QCCTSICSLYQLENYC
J: IVEQCCTSICSLYQLENYC
M: QCCTSICSLYQLENYC
L: IVEQCCTSICSLYQLENYC
O: QCCTSICSLYQLENYC
N: IVEQCCTSICSLYQLENYC
P: IVEQCCTSICSLYQLENYC
a: HLCGSHLVEALYLVCGERGFFYT
c: HLCGSHLVEALYLVCGERGFFYT
b: HLCGSHLVEALYLVC
e: HLCGSHLVEALYLVCGERGFFYT
d: HLCGSHLVEALYLVC
g: HLCGSHLVEALYLVCGERGFFYT
f: HLCGSHLVEALYLVC
i: HLCGSHLVEALYLVCGERGFFYT
h: HLCGSHLVEALYLVC
k: HLCGSHLVEALYLVCGERGFFYT
j: HLCGSHLVEALYLVC
m: HLCGSHLVEALYLVCGERGFFYT
l: HLCGSHLVEALYLVC
o: HLCGSHLVEALYLVCGERGFFYT
n: HLCGSHLVEALYLVC
p: HLCGSHLVEALYLVC
input PDB
Selected Chain(s) A,C,B,E,D,G,F,I,H,K,J,M,L,O,N,P,a,c,b,e,d,g,f,i,h,k,j,m,l,o,n,p
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                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:02)
Show buried residues
Minimal score value
-2.7342
Maximal score value
2.922
Average score
0.0794
Total score value
46.3528
Download the table (csv)

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
5 H p -1.6436
6 L p 0.0000
7 C p 0.0000
8 G p -0.9198
9 S p -0.7192
10 H p -0.9493
11 L p 0.0000
12 V p 0.3462
13 E p 0.0000
14 A p 0.5449
15 L p 0.0000
16 Y p 1.8948
17 L p 0.0000
18 V p 2.4572
19 C p 2.1459
5 H o -1.7681
6 L o 0.0000
7 C o 0.0000
8 G o -1.0241
9 S o -0.8976
10 H o -1.0696
11 L o 0.0000
12 V o 0.9337
13 E o 0.0000
14 A o 0.7776
15 L o 0.0000
16 Y o 1.4980
17 L o 0.0000
18 V o 1.1036
19 C o 0.0000
20 G o 0.0000
21 E o -2.1375
22 R o -1.6451
23 G o 0.0000
24 F o 0.0000
25 F o 0.0000
26 Y o 0.0000
27 T o 0.0669
5 H n -1.2465
6 L n -0.5687
7 C n -0.3514
8 G n -0.7619
9 S n -0.6933
10 H n -0.9317
11 L n -0.1608
12 V n 0.4986
13 E n -0.3131
14 A n 0.4519
15 L n 1.5558
16 Y n 2.5652
17 L n 2.5663
18 V n 2.9220
19 C n 2.3176
5 H m -1.2317
6 L m -0.2502
7 C m -0.2400
8 G m -0.7054
9 S m -0.6653
10 H m -0.8410
11 L m 0.3859
12 V m 1.5132
13 E m 0.5882
14 A m 0.7862
15 L m 1.1209
16 Y m 2.1181
17 L m 1.5108
18 V m 1.9608
19 C m 0.0000
20 G m -0.9478
21 E m -2.6949
22 R m -2.0586
23 G m -0.6677
24 F m 0.1853
25 F m 0.3956
26 Y m 0.7366
27 T m 0.2594
5 H l -1.5583
6 L l 0.0000
7 C l 0.0000
8 G l 0.0000
9 S l -0.7669
10 H l -1.0719
11 L l 0.0000
12 V l 0.5614
13 E l 0.0000
14 A l 0.4776
15 L l 0.0000
16 Y l 1.0314
17 L l 0.0000
18 V l 1.6648
19 C l 1.4823
5 H k -1.9236
6 L k 0.0000
7 C k 0.0000
8 G k -1.0653
9 S k -0.8709
10 H k -1.3444
11 L k 0.0000
12 V k 0.5729
13 E k 0.0000
14 A k 0.4391
15 L k 0.0000
16 Y k 0.7639
17 L k 0.0000
18 V k 0.7373
19 C k 0.0000
20 G k 0.0000
21 E k -1.0176
22 R k 0.0000
23 G k 0.0000
24 F k 0.0000
25 F k 0.0000
26 Y k 0.0000
27 T k -0.1426
5 H j -1.7584
6 L j 0.0000
7 C j 0.0000
8 G j 0.0000
9 S j -0.7851
10 H j -1.1344
11 L j 0.0000
12 V j 0.4218
13 E j 0.0000
14 A j 0.4273
15 L j 0.0000
16 Y j 1.1090
17 L j 0.0000
18 V j 1.7501
19 C j 1.5563
5 H i -1.9567
6 L i 0.0000
7 C i 0.0000
8 G i 0.0000
9 S i -0.8531
10 H i -1.3395
11 L i 0.0000
12 V i 0.6874
13 E i 0.0000
14 A i 0.4730
15 L i 0.0000
16 Y i 0.9423
17 L i 0.0000
18 V i 0.8037
19 C i 0.0000
20 G i -0.7226
21 E i -1.3047
22 R i 0.0000
23 G i 0.0000
24 F i 0.0000
25 F i 0.0000
26 Y i 0.0000
27 T i -0.1424
5 H h -1.9486
6 L h 0.0000
7 C h 0.0000
8 G h 0.0000
9 S h -0.7530
10 H h -1.1549
11 L h 0.0000
12 V h 0.6546
13 E h 0.0000
14 A h 0.4828
15 L h 0.0000
16 Y h 1.1381
17 L h 0.0000
18 V h 1.6977
19 C h 1.4566
5 H g -1.8446
6 L g 0.0000
7 C g 0.0000
8 G g -1.0484
9 S g -0.7572
10 H g -1.2270
11 L g 0.0000
12 V g 0.4209
13 E g 0.0000
14 A g 0.2726
15 L g 0.0000
16 Y g 0.9082
17 L g 0.0000
18 V g 0.8811
19 C g 0.0000
20 G g 0.0000
21 E g -1.6718
22 R g -1.1074
23 G g 0.0000
24 F g 0.0000
25 F g 0.0000
26 Y g 0.0000
27 T g -0.1136
5 H f -1.8269
6 L f 0.0000
7 C f 0.0000
8 G f -0.9467
9 S f -0.7225
10 H f -1.1350
11 L f 0.0000
12 V f 0.5152
13 E f 0.0000
14 A f 0.4861
15 L f 0.0000
16 Y f 1.0365
17 L f 0.0000
18 V f 1.6213
19 C f 1.4837
5 H e -1.9204
6 L e -1.2264
7 C e 0.0000
8 G e -1.0838
9 S e -0.8929
10 H e -1.3396
11 L e 0.0000
12 V e 0.4870
13 E e 0.0000
14 A e 0.4216
15 L e 0.0000
16 Y e 0.7478
17 L e 0.0000
18 V e 0.7723
19 C e 0.0000
20 G e 0.0000
21 E e -1.1262
22 R e 0.0000
23 G e 0.0000
24 F e 0.0000
25 F e 0.0000
26 Y e 0.0000
27 T e -0.1426
5 H d -1.3869
6 L d -0.6496
7 C d -0.4408
8 G d -0.9111
9 S d -0.7674
10 H d -0.9197
11 L d 0.2688
12 V d 1.4392
13 E d 0.5466
14 A d 0.7396
15 L d 1.0742
16 Y d 2.1103
17 L d 1.6798
18 V d 2.4374
19 C d 1.8213
5 H c -1.1652
6 L c -0.4964
7 C c -0.3768
8 G c -0.7525
9 S c -0.6657
10 H c -0.9029
11 L c -0.2800
12 V c 0.1250
13 E c -0.9348
14 A c -0.0205
15 L c 1.1346
16 Y c 2.0914
17 L c 2.0544
18 V c 1.8384
19 C c 0.6069
20 G c -1.1575
21 E c -2.7342
22 R c -2.7189
23 G c -0.8876
24 F c 0.4096
25 F c 0.5667
26 Y c 0.8575
27 T c 0.2706
5 H b -1.8430
6 L b 0.0000
7 C b 0.0000
8 G b -1.1093
9 S b -0.9472
10 H b -1.0878
11 L b 0.0000
12 V b 0.7264
13 E b 0.0000
14 A b 0.7713
15 L b 0.0000
16 Y b 1.6352
17 L b 0.0000
18 V b 1.9336
19 C b 1.7558
5 H a -1.5990
6 L a 0.0000
7 C a 0.0000
8 G a 0.0000
9 S a -0.6907
10 H a -0.8483
11 L a 0.0000
12 V a 0.1459
13 E a -0.0067
14 A a 0.2070
15 L a 0.0000
16 Y a 1.5254
17 L a 0.0000
18 V a 1.4340
19 C a 0.0000
20 G a -1.0384
21 E a -2.2990
22 R a -1.7579
23 G a 0.0000
24 F a 0.0000
25 F a 0.0000
26 Y a 0.0000
27 T a 0.0710
2 I P 1.3173
3 V P 1.0990
4 E P 0.0000
5 Q P -0.4406
6 C P 0.0000
7 C P 0.0000
8 T P 0.0000
9 S P 0.0000
10 I P 0.0000
11 C P 0.0000
12 S P 0.0000
13 L P 0.0000
14 Y P 0.2146
15 Q P -0.3661
16 L P 0.0000
17 E P 0.0000
18 N P 0.0000
19 Y P 1.7516
20 C P 1.8167
5 Q O -1.7963
6 C O 0.0000
7 C O 0.0000
8 T O 0.0000
9 S O 0.0000
10 I O 0.0000
11 C O 0.0000
12 S O -0.0492
13 L O 0.0000
14 Y O 0.9686
15 Q O -0.1189
16 L O 0.0000
17 E O -0.9737
18 N O 0.0000
19 Y O 1.1251
20 C O 0.9318
2 I N 2.1211
3 V N 1.2502
4 E N -0.8411
5 Q N -0.7238
6 C N -0.4137
7 C N -0.0252
8 T N 0.2298
9 S N 0.1003
10 I N 0.2886
11 C N 0.0528
12 S N 0.1094
13 L N 0.4635
14 Y N 0.4212
15 Q N -0.6178
16 L N 0.0000
17 E N -0.4255
18 N N 0.0000
19 Y N 1.8684
20 C N 1.9282
5 Q M -1.4523
6 C M -0.4173
7 C M -0.0545
8 T M 0.5374
9 S M 0.3346
10 I M 0.6750
11 C M 0.4802
12 S M 0.2438
13 L M 1.0900
14 Y M 1.3148
15 Q M -0.3548
16 L M -0.7498
17 E M -1.7381
18 N M 0.1800
19 Y M 1.4459
20 C M 1.4417
2 I L 0.8315
3 V L 0.8667
4 E L 0.0000
5 Q L -0.1172
6 C L 0.0000
7 C L 0.0000
8 T L 0.0000
9 S L 0.0000
10 I L 0.0000
11 C L 0.0000
12 S L 0.0000
13 L L 0.0000
14 Y L 0.1378
15 Q L -0.1747
16 L L 0.0000
17 E L 0.0000
18 N L 0.0000
19 Y L 1.4400
20 C L 1.3072
5 Q K -1.9428
6 C K 0.0000
7 C K 0.0000
8 T K 0.0000
9 S K 0.0000
10 I K 0.0000
11 C K 0.0000
12 S K -0.4229
13 L K 0.0000
14 Y K 0.5984
15 Q K -0.0631
16 L K 0.0000
17 E K -0.3597
18 N K 0.0000
19 Y K 0.8046
20 C K 0.6088
2 I J 1.0747
3 V J 1.2108
4 E J 0.0000
5 Q J -0.3244
6 C J 0.0000
7 C J 0.0000
8 T J 0.0000
9 S J 0.0000
10 I J 0.0000
11 C J 0.0000
12 S J 0.0000
13 L J 0.0000
14 Y J 0.1746
15 Q J -0.2437
16 L J 0.0000
17 E J 0.0000
18 N J 0.0000
19 Y J 1.5463
20 C J 1.4423
5 Q I -1.9216
6 C I 0.0000
7 C I 0.0000
8 T I 0.0000
9 S I 0.0000
10 I I 0.0000
11 C I 0.0000
12 S I -0.3688
13 L I 0.0000
14 Y I 0.7677
15 Q I -0.1023
16 L I 0.0000
17 E I -0.5439
18 N I 0.0000
19 Y I 0.9178
20 C I 0.6767
2 I H 1.0110
3 V H 0.9479
4 E H 0.0000
5 Q H -0.3010
6 C H 0.0000
7 C H 0.0000
8 T H 0.0000
9 S H 0.0000
10 I H 0.0000
11 C H 0.0000
12 S H 0.0000
13 L H 0.0000
14 Y H 0.2697
15 Q H -0.2246
16 L H 0.0000
17 E H 0.0000
18 N H 0.0000
19 Y H 1.4527
20 C H 1.3736
5 Q G -1.7653
6 C G 0.0000
7 C G 0.0000
8 T G 0.0000
9 S G 0.0000
10 I G 0.0000
11 C G 0.0000
12 S G -0.3617
13 L G 0.0000
14 Y G 0.7613
15 Q G -0.0828
16 L G 0.0000
17 E G -0.3256
18 N G 0.0000
19 Y G 1.0027
20 C G 0.6785
2 I F 0.8278
3 V F 0.8096
4 E F 0.0000
5 Q F -0.1489
6 C F 0.0000
7 C F 0.0000
8 T F 0.0000
9 S F 0.0000
10 I F 0.0000
11 C F 0.0000
12 S F 0.0000
13 L F 0.0000
14 Y F 0.1490
15 Q F -0.1780
16 L F 0.0000
17 E F 0.0000
18 N F 0.0000
19 Y F 1.4335
20 C F 1.3575
5 Q E -1.8619
6 C E 0.0000
7 C E 0.0000
8 T E 0.0000
9 S E 0.0000
10 I E 0.0000
11 C E 0.0000
12 S E -0.4249
13 L E 0.0000
14 Y E 0.6354
15 Q E -0.0386
16 L E 0.0000
17 E E -0.3012
18 N E 0.0000
19 Y E 0.8207
20 C E 0.6618
2 I D 1.3652
3 V D 1.9533
4 E D 0.0000
5 Q D -0.4531
6 C D -0.0559
7 C D 0.0280
8 T D 0.4697
9 S D 0.4301
10 I D 0.8466
11 C D 0.5994
12 S D 0.6590
13 L D 1.0214
14 Y D 1.1505
15 Q D 0.0252
16 L D 0.2668
17 E D -0.3153
18 N D 0.2781
19 Y D 1.5441
20 C D 1.6356
5 Q C -1.4841
6 C C -0.7082
7 C C 0.0000
8 T C 0.0054
9 S C -0.0169
10 I C 0.3023
11 C C 0.0085
12 S C 0.0249
13 L C 0.9097
14 Y C 1.1593
15 Q C -0.5736
16 L C -0.5929
17 E C -1.0997
18 N C 0.6801
19 Y C 1.6103
20 C C 0.9379
2 I B 1.3573
3 V B 1.2523
4 E B 0.0000
5 Q B -0.2026
6 C B 0.0000
7 C B 0.0000
8 T B 0.0000
9 S B 0.0000
10 I B 0.0000
11 C B 0.0000
12 S B 0.0000
13 L B 0.0000
14 Y B 0.5687
15 Q B 0.0336
16 L B 0.0000
17 E B 0.0000
18 N B 0.0000
19 Y B 1.4002
20 C B 1.6166
5 Q A -1.8048
6 C A 0.0000
7 C A 0.0000
8 T A 0.0000
9 S A 0.0000
10 I A 0.0000
11 C A 0.0000
12 S A 0.0021
13 L A 0.0000
14 Y A 0.8004
15 Q A -0.1397
16 L A 0.0000
17 E A 0.0000
18 N A 0.0000
19 Y A 1.0627
20 C A 0.9292
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Laboratory of Theory of Biopolymers 2018