Project name: 80t1dynamo

Status: done

Started: 2026-03-03 17:29:11
Chain sequence(s) A: HHQKLVFFAEDVGSNKGAIIGLMVGGVV
C: HHQKLVFFAEDVGSNKGAIIGLMVGGVV
B: HHQKLVFFAEDVGSNKGAIIGLMVGGVV
E: HHQKLVFFAEDVGSNKGAIIGLMVGGVV
D: HHQKLVFFAEDVGSNKGAIIGLMVGGVV
G: HHQKLVFFAEDVGSNKGAIIGLMVGGVV
F: HHQKLVFFAEDVGSNKGAIIGLMVGGVV
I: HHQKLVFFAEDVGSNKGAIIGLMVGGVV
H: HHQKLVFFAEDVGSNKGAIIGLMVGGVV
K: HHQKLVFFAEDVGSNKGAIIGLMVGGVV
J: HHQKLVFFAEDVGSNKGAIIGLMVGGVV
L: HHQKLVFFAEDVGSNKGAIIGLMVGGVV
input PDB
Selected Chain(s) A,C,B,E,D,G,F,I,H,K,J,L
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations No
alphaCutter usage No
Dynamic mode Yes
Automated mutations No
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:05)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:05)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:05)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:05)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:05)
[INFO]       CABS:     Running CABS flex simulation                                                (00:10:30)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (01:24:58)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (01:25:01)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (01:25:03)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (01:25:05)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (01:25:07)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (01:25:09)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (01:25:12)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (01:25:14)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (01:25:16)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (01:25:18)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (01:25:20)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (01:25:23)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (01:25:25)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (01:25:32)
[INFO]       Main:     Simulation completed successfully.                                          (01:25:38)
Show buried residues
Minimal score value
-3.1025
Maximal score value
3.0266
Average score
-0.1526
Total score value
-51.2712
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
13 H A -2.2643
14 H A -2.6278
15 Q A -2.2822
16 K A -1.7739
17 L A 0.0464
18 V A 1.1657
19 F A 2.1171
20 F A 1.6628
21 A A 0.1050
22 E A -1.3799
23 D A -1.1679
24 V A -0.2465
25 G A -0.3136
26 S A -1.0895
27 N A -1.8183
28 K A -2.4424
29 G A -1.5598
30 A A -0.2966
31 I A 0.5755
32 I A 1.1210
33 G A 0.3930
34 L A 1.4618
35 M A 1.6007
36 V A 1.7793
37 G A 1.0269
38 G A 1.4025
39 V A 2.9236
40 V A 3.0266
13 H B -2.2529
14 H B -2.6177
15 Q B -2.2731
16 K B -1.8241
17 L B -0.0679
18 V B 0.8989
19 F B 1.9027
20 F B 1.3016
21 A B -0.1665
22 E B -1.7182
23 D B -1.5828
24 V B -0.4424
25 G B -0.4510
26 S B -1.3580
27 N B -2.2143
28 K B -2.7455
29 G B -1.8848
30 A B -0.4366
31 I B 0.4810
32 I B 1.1136
33 G B 0.5049
34 L B 1.5117
35 M B 1.6163
36 V B 1.7874
37 G B 1.0302
38 G B 1.4006
39 V B 2.9215
40 V B 3.0231
13 H C -2.5700
14 H C -2.6332
15 Q C -2.1962
16 K C -1.5484
17 L C 0.0000
18 V C 0.8034
19 F C 0.0000
20 F C 0.9761
21 A C 0.0000
22 E C -1.2264
23 D C 0.0000
24 V C 0.0000
25 G C -0.1897
26 S C 0.0000
27 N C 0.0000
28 K C -2.2588
29 G C -1.2850
30 A C -0.3165
31 I C 0.0000
32 I C 0.0000
33 G C 0.0000
34 L C 0.0000
35 M C 1.2443
36 V C 1.0341
37 G C 1.1261
38 G C 1.5554
39 V C 2.8432
40 V C 2.4152
13 H D -2.5667
14 H D -2.6213
15 Q D -2.2214
16 K D -1.6199
17 L D 0.0000
18 V D 0.6332
19 F D 0.0000
20 F D 0.9041
21 A D 0.0000
22 E D -1.6593
23 D D 0.0000
24 V D 0.0000
25 G D -0.2954
26 S D 0.0000
27 N D 0.0000
28 K D -3.0117
29 G D -1.6753
30 A D -0.5093
31 I D 0.0000
32 I D 0.0000
33 G D 0.0000
34 L D 0.0000
35 M D 1.2506
36 V D 1.0382
37 G D 1.1272
38 G D 1.5519
39 V D 2.8398
40 V D 2.4052
13 H E -2.4068
14 H E -2.1812
15 Q E -1.7337
16 K E -1.3030
17 L E 0.0000
18 V E 0.4311
19 F E 0.0000
20 F E 0.6671
21 A E 0.0000
22 E E -1.6185
23 D E 0.0000
24 V E 0.0000
25 G E -0.3460
26 S E 0.0000
27 N E 0.0000
28 K E -1.5253
29 G E -0.9313
30 A E -0.3257
31 I E 0.0000
32 I E 0.0000
33 G E 0.0000
34 L E 0.0000
35 M E 0.7929
36 V E 0.6070
37 G E 0.6811
38 G E 1.1136
39 V E 2.6232
40 V E 2.0149
13 H F -2.4419
14 H F -2.2657
15 Q F -1.8119
16 K F -1.4187
17 L F 0.0000
18 V F 0.3766
19 F F 0.0000
20 F F 0.6330
21 A F 0.0000
22 E F -1.8157
23 D F 0.0000
24 V F 0.0000
25 G F -0.3334
26 S F 0.0000
27 N F 0.0000
28 K F -1.9594
29 G F -1.1107
30 A F -0.4194
31 I F 0.0000
32 I F 0.0000
33 G F 0.0000
34 L F 0.0000
35 M F 0.7952
36 V F 0.6065
37 G F 0.6799
38 G F 1.1139
39 V F 2.6251
40 V F 2.0120
13 H G -2.4050
14 H G -2.1859
15 Q G 0.0000
16 K G -1.2610
17 L G 0.0000
18 V G 0.6084
19 F G 0.0000
20 F G 0.6908
21 A G 0.0000
22 E G -1.6915
23 D G -1.4773
24 V G 0.0000
25 G G -0.4385
26 S G 0.0000
27 N G 0.0000
28 K G -1.4393
29 G G -1.0489
30 A G -0.3675
31 I G 0.0000
32 I G 0.0000
33 G G 0.0000
34 L G 0.0000
35 M G 0.7218
36 V G 0.5163
37 G G 0.5643
38 G G 1.1498
39 V G 2.5139
40 V G 2.0246
13 H H -2.4245
14 H H -2.2294
15 Q H -1.8478
16 K H -1.3276
17 L H 0.0000
18 V H 0.4933
19 F H 0.0000
20 F H 0.5630
21 A H 0.0000
22 E H -1.9506
23 D H -1.6290
24 V H 0.0000
25 G H -0.4435
26 S H 0.0000
27 N H 0.0000
28 K H -1.4704
29 G H -1.0412
30 A H -0.3766
31 I H 0.0000
32 I H 0.0000
33 G H 0.0000
34 L H 0.0000
35 M H 0.7214
36 V H 0.5141
37 G H 0.5654
38 G H 1.1543
39 V H 2.5190
40 V H 2.0451
13 H I -2.5257
14 H I -2.5593
15 Q I -2.0934
16 K I -1.3792
17 L I 0.0000
18 V I 1.3669
19 F I 0.0000
20 F I 1.5376
21 A I 0.0000
22 E I -2.2300
23 D I -2.3892
24 V I 0.0000
25 G I -0.8807
26 S I 0.0000
27 N I 0.0000
28 K I -1.7112
29 G I -1.3545
30 A I -0.5729
31 I I 0.0000
32 I I 0.0000
33 G I 0.0000
34 L I 0.0000
35 M I 0.9834
36 V I 0.5882
37 G I 0.6565
38 G I 1.2003
39 V I 2.6826
40 V I 2.1418
13 H J -2.5264
14 H J -2.5678
15 Q J 0.0000
16 K J -1.4979
17 L J 0.0000
18 V J 1.0272
19 F J 0.0000
20 F J 1.1305
21 A J 0.0000
22 E J -2.7686
23 D J -2.6121
24 V J 0.0000
25 G J -0.9279
26 S J 0.0000
27 N J 0.0000
28 K J -1.7236
29 G J -1.3297
30 A J -0.5537
31 I J 0.0000
32 I J 0.0000
33 G J 0.0000
34 L J 0.0000
35 M J 0.9809
36 V J 0.5827
37 G J 0.6572
38 G J 1.2174
39 V J 2.7184
40 V J 2.1710
13 H K -2.1825
14 H K -2.6294
15 Q K -2.2448
16 K K -1.8707
17 L K 0.4587
18 V K 2.4569
19 F K 2.9329
20 F K 2.4752
21 A K -0.0620
22 E K -2.6153
23 D K -2.9787
24 V K -1.2234
25 G K -0.9514
26 S K -1.6692
27 N K -1.8145
28 K K -2.3126
29 G K -1.3032
30 A K -0.4534
31 I K 0.1296
32 I K 0.8467
33 G K 0.0469
34 L K 1.1239
35 M K 1.5063
36 V K 0.7684
37 G K 0.4575
38 G K 0.7971
39 V K 2.6646
40 V K 2.2420
13 H L -2.1777
14 H L -2.6277
15 Q L -2.2859
16 K L -2.0100
17 L L 0.1763
18 V L 1.8481
19 F L 2.5097
20 F L 2.1446
21 A L -0.2541
22 E L -2.8302
23 D L -3.1025
24 V L -1.3083
25 G L -0.9523
26 S L -1.7077
27 N L -1.7899
28 K L -2.2486
29 G L -1.2790
30 A L -0.4403
31 I L 0.1471
32 I L 0.8647
33 G L 0.1605
34 L L 1.2261
35 M L 1.5162
36 V L 0.7736
37 G L 0.4624
38 G L 0.8135
39 V L 2.6978
40 V L 2.2868
Download PDB file
View in 3Dmol

CABS-flex predictions of flexibility of input structure

In dynamic mode, A4D analysis is performed on the set of models reflecting fluctuations of the input structure (predicted by CABS-flex method, models are numbered from 0 to 11) and the input model. Their A4D scores are provided below in the table.
The right panel presents comparison of the most aggregation prone model (with the highest A4D score, -0.1526 in this case) with the input model (the most aggregation prone model in blue, input in red) and RMSF plot which shows the extent of residue fluctuations in Angstroms (predicted by CABS-flex).

Model
Average A4D Score
input -0.1526 View CSV PDB
model_3 -0.1785 View CSV PDB
model_4 -0.187 View CSV PDB
model_0 -0.2006 View CSV PDB
model_11 -0.2077 View CSV PDB
model_10 -0.209 View CSV PDB
model_1 -0.2174 View CSV PDB
model_9 -0.2223 View CSV PDB
model_6 -0.2231 View CSV PDB
CABS_average -0.2242 View CSV PDB
model_8 -0.2416 View CSV PDB
model_2 -0.2566 View CSV PDB
model_5 -0.2576 View CSV PDB
model_7 -0.2896 View CSV PDB