Project name: CROSS_BETA_A

Status: done

Started: 2024-06-11 10:53:49
Settings
Chain sequence(s) b: HLCGSHLVEALYLVC
d: HLCGSHLVEALYLVC
f: HLCGSHLVEALYLVC
h: HLCGSHLVEALYLVC
J: IVEQCCTSICSLYQLENYC
F: IVEQCCTSICSLYQLENYC
l: HLCGSHLVEALYLVC
p: HLCGSHLVEALYLVC
j: HLCGSHLVEALYLVC
P: IVEQCCTSICSLYQLENYC
N: IVEQCCTSICSLYQLENYC
B: IVEQCCTSICSLYQLENYC
H: IVEQCCTSICSLYQLENYC
n: HLCGSHLVEALYLVC
L: IVEQCCTSICSLYQLENYC
D: IVEQCCTSICSLYQLENYC
input PDB
Selected Chain(s) F,b,d,P,f,h,J,j,l,n,p,B,H,N,L,D
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                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:15)
Show buried residues
Minimal score value
-1.9484
Maximal score value
4.4315
Average score
0.4449
Total score value
121.0025
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 -1.6808
6 L p 0.0000
7 C p 0.0000
8 G p -0.9099
9 S p -0.7170
10 H p -0.9448
11 L p 0.0000
12 V p 0.3435
13 E p 0.0000
14 A p 0.5435
15 L p 0.0000
16 Y p 1.8924
17 L p 0.0000
18 V p 2.4351
19 C p 2.2014
5 H n -1.2296
6 L n -0.5425
7 C n -0.3371
8 G n -0.7544
9 S n -0.7016
10 H n -0.9437
11 L n -0.1838
12 V n 0.4761
13 E n -0.3081
14 A n 0.4516
15 L n 1.5540
16 Y n 2.5583
17 L n 2.5949
18 V n 2.9501
19 C n 2.3292
5 H l -1.9484
6 L l 0.0000
7 C l 0.0000
8 G l -0.9617
9 S l -0.7334
10 H l -0.9871
11 L l 0.0000
12 V l 0.6247
13 E l 0.0000
14 A l 0.4900
15 L l 0.0000
16 Y l 1.0428
17 L l 0.0000
18 V l 1.6464
19 C l 1.5840
5 H j -1.9267
6 L j 0.0000
7 C j 0.0000
8 G j 0.0000
9 S j -0.7567
10 H j -1.0832
11 L j 0.0000
12 V j 0.4492
13 E j 0.0000
14 A j 0.4315
15 L j 0.0000
16 Y j 1.1079
17 L j 0.0000
18 V j 1.8264
19 C j 1.6271
5 H h -1.5902
6 L h 0.0000
7 C h 0.0000
8 G h 0.0000
9 S h -0.7637
10 H h -1.2309
11 L h 0.0000
12 V h 0.6357
13 E h 0.0000
14 A h 0.5101
15 L h 0.0000
16 Y h 1.1720
17 L h 0.0000
18 V h 1.5125
19 C h 1.3652
5 H f -1.8396
6 L f 0.0000
7 C f 0.0000
8 G f 0.0000
9 S f -0.6927
10 H f -1.0648
11 L f 0.0000
12 V f 0.5380
13 E f 0.0000
14 A f 0.5066
15 L f 0.0000
16 Y f 1.0475
17 L f 0.0000
18 V f 1.5746
19 C f 1.4572
5 H d -1.3449
6 L d -0.6501
7 C d -0.4277
8 G d -0.8630
9 S d -0.6732
10 H d -0.8426
11 L d 0.3290
12 V d 1.4704
13 E d 0.5567
14 A d 0.7609
15 L d 1.1048
16 Y d 2.1276
17 L d 1.6585
18 V d 2.4452
19 C d 1.8726
5 H b -1.6897
6 L b 0.0000
7 C b 0.0000
8 G b -1.0145
9 S b -0.8749
10 H b -0.9552
11 L b 0.0000
12 V b 0.7449
13 E b 0.0000
14 A b 0.8038
15 L b 0.0000
16 Y b 1.6732
17 L b 0.0000
18 V b 1.8241
19 C b 1.7065
2 I P 3.8878
3 V P 2.2119
4 E P 0.0000
5 Q P -0.3577
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 0.3746
13 L P 0.0000
14 Y P 0.8750
15 Q P 0.0327
16 L P 0.0000
17 E P 0.0000
18 N P 0.0000
19 Y P 1.6998
20 C P 1.9597
2 I N 3.0776
3 V N 1.5143
4 E N -0.8326
5 Q N -0.8335
6 C N -0.4941
7 C N -0.0504
8 T N 0.2294
9 S N 0.1008
10 I N 0.2494
11 C N 0.0217
12 S N 0.0568
13 L N 0.7805
14 Y N 1.0867
15 Q N -0.3944
16 L N 0.0000
17 E N -0.3362
18 N N 0.0000
19 Y N 2.0001
20 C N 1.9658
2 I L 4.3535
3 V L 2.7753
4 E L 0.0000
5 Q L 0.0024
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 0.1120
13 L L 0.0000
14 Y L 0.7587
15 Q L 0.1729
16 L L 0.0000
17 E L 0.0000
18 N L 0.0000
19 Y L 1.5229
20 C L 1.5577
2 I J 4.3617
3 V J 2.8749
4 E J 0.8582
5 Q J -0.1555
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 0.0932
13 L J 0.0000
14 Y J 0.9457
15 Q J 0.1129
16 L J 0.0000
17 E J 0.0000
18 N J 0.0000
19 Y J 1.9731
20 C J 1.6737
2 I H 4.4315
3 V H 2.8567
4 E H 0.0000
5 Q H -0.1785
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 0.1157
13 L H 0.0000
14 Y H 0.9165
15 Q H 0.1334
16 L H 0.0000
17 E H 0.0000
18 N H 0.0000
19 Y H 1.4734
20 C H 1.3873
2 I F 4.3853
3 V F 2.8140
4 E F 1.0090
5 Q F 0.1428
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 0.0983
13 L F 0.0000
14 Y F 0.8472
15 Q F 0.1924
16 L F 0.0000
17 E F 0.0000
18 N F 0.0000
19 Y F 1.5871
20 C F 1.4106
2 I D 3.5828
3 V D 2.9292
4 E D 0.5254
5 Q D -0.5790
6 C D -0.2600
7 C D -0.0443
8 T D 0.4792
9 S D 0.4443
10 I D 0.8291
11 C D 0.4693
12 S D 0.4656
13 L D 1.2835
14 Y D 1.4443
15 Q D 0.2102
16 L D 0.2787
17 E D -0.4956
18 N D 0.3999
19 Y D 1.7284
20 C D 1.7379
2 I B 4.1858
3 V B 2.8306
4 E B 0.9198
5 Q B -0.2330
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 0.3547
13 L B 0.0000
14 Y B 1.1707
15 Q B 0.3509
16 L B 0.0000
17 E B 0.0000
18 N B 0.0000
19 Y B 1.4778
20 C B 1.6851
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Laboratory of Theory of Biopolymers 2018