Project name: 2MXUdynamo

Status: done

Started: 2026-03-03 16:03:34
Chain sequence(s) A: EVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
C: EVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
B: EVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
E: EVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
D: EVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
G: EVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
F: EVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
I: EVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
H: EVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
K: EVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
J: EVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
L: EVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       CABS:     Running CABS flex simulation                                                (00:10:11)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (01:22:21)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (01:22:23)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (01:22:26)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (01:22:28)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (01:22:31)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (01:22:34)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (01:22:37)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (01:22:39)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (01:22:42)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (01:22:44)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (01:22:47)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (01:22:50)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (01:22:53)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (01:23:03)
[INFO]       Main:     Simulation completed successfully.                                          (01:23:09)
Show buried residues
Minimal score value
-3.5965
Maximal score value
3.2171
Average score
-0.3075
Total score value
-118.0851
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
11 E A -2.2289
12 V A -1.2821
13 H A -1.7088
14 H A 0.0000
15 Q A -1.6407
16 K A -1.2735
17 L A 1.0083
18 V A 2.0328
19 F A 2.6129
20 F A 1.3313
21 A A -0.7962
22 E A -2.5939
23 D A -2.8127
24 V A -1.4171
25 G A -1.5792
26 S A -1.4990
27 N A -1.8284
28 K A -2.2462
29 G A -0.8244
30 A A -0.0960
31 I A 0.7641
32 I A 1.5520
33 G A 0.6036
34 L A 1.2832
35 M A 1.4104
36 V A 0.6931
37 G A -0.0591
38 G A 0.0128
39 V A 1.3393
40 V A 2.5433
41 I A 1.3504
42 A A 0.7096
11 E B -3.2031
12 V B -2.1141
13 H B -2.1267
14 H B 0.0000
15 Q B -2.1067
16 K B -1.9500
17 L B 0.0000
18 V B 0.9754
19 F B 0.0000
20 F B 0.7922
21 A B 0.0000
22 E B -2.5338
23 D B -3.1296
24 V B 0.0000
25 G B -1.5674
26 S B -1.4228
27 N B 0.0000
28 K B -1.1810
29 G B 0.0000
30 A B 0.0000
31 I B 0.0000
32 I B 0.0000
33 G B 0.0000
34 L B 0.0000
35 M B 0.8569
36 V B 0.0000
37 G B -0.4312
38 G B 0.1135
39 V B 0.0000
40 V B 2.0028
41 I B 0.0000
42 A B 0.7355
11 E C -2.8683
12 V C -1.7891
13 H C -1.9857
14 H C -1.6660
15 Q C -1.9764
16 K C -1.7668
17 L C 0.0000
18 V C 0.3433
19 F C 0.0000
20 F C 0.0000
21 A C 0.0000
22 E C -2.5492
23 D C -3.0900
24 V C 0.0000
25 G C -1.8675
26 S C -1.0915
27 N C 0.0000
28 K C -0.5998
29 G C 0.0000
30 A C 0.0000
31 I C 0.0000
32 I C 0.0000
33 G C 0.2139
34 L C 0.7813
35 M C 1.4791
36 V C 0.0000
37 G C 0.0252
38 G C 0.1163
39 V C 0.0000
40 V C 1.7079
41 I C 0.0000
42 A C 0.3848
11 E D -2.7777
12 V D -1.7644
13 H D -1.9027
14 H D -1.4196
15 Q D -1.6679
16 K D -1.4100
17 L D -0.4517
18 V D 0.3967
19 F D 0.0000
20 F D 0.4779
21 A D 0.0000
22 E D -2.9367
23 D D -3.5965
24 V D 0.0000
25 G D -1.7552
26 S D -0.8846
27 N D 0.0000
28 K D -0.4783
29 G D 0.0000
30 A D 0.0000
31 I D 0.0000
32 I D 0.0000
33 G D 0.0719
34 L D 0.0000
35 M D 0.0000
36 V D 1.3022
37 G D 0.2887
38 G D 0.2584
39 V D 0.0000
40 V D 1.3861
41 I D 0.0000
42 A D 0.3358
11 E E -2.5833
12 V E -1.3932
13 H E -1.4005
14 H E -0.9906
15 Q E -1.3743
16 K E -1.3928
17 L E -0.3233
18 V E 0.6341
19 F E 0.0000
20 F E 0.0000
21 A E 0.0000
22 E E -2.6308
23 D E -3.3919
24 V E 0.0000
25 G E -1.8259
26 S E -1.2664
27 N E 0.0000
28 K E -0.5270
29 G E 0.0000
30 A E 0.0000
31 I E 0.0000
32 I E 0.0000
33 G E 0.1129
34 L E 1.1859
35 M E 0.0000
36 V E 1.3604
37 G E 0.3561
38 G E 0.2760
39 V E 0.0000
40 V E 1.3592
41 I E 0.0000
42 A E 0.5166
11 E F -2.2605
12 V F -1.1647
13 H F -1.3847
14 H F -1.1126
15 Q F -1.2717
16 K F -1.1769
17 L F -0.2578
18 V F 0.4609
19 F F 0.0000
20 F F 0.0000
21 A F -0.5308
22 E F 0.0000
23 D F -2.9463
24 V F 0.0000
25 G F -1.4528
26 S F -1.0316
27 N F 0.0000
28 K F -0.7449
29 G F 0.0000
30 A F 0.0000
31 I F 0.0000
32 I F 0.0000
33 G F 0.2047
34 L F 0.0000
35 M F 0.0000
36 V F 1.3603
37 G F 0.4382
38 G F 0.4509
39 V F 0.0000
40 V F 1.6668
41 I F 0.0000
42 A F 0.5282
11 E G -2.5994
12 V G -1.3198
13 H G -1.4593
14 H G -1.3140
15 Q G -1.6151
16 K G -1.7673
17 L G -0.3054
18 V G 0.7300
19 F G 0.6404
20 F G 0.0000
21 A G -0.4287
22 E G -1.6464
23 D G -2.4414
24 V G 0.0000
25 G G -1.4800
26 S G -1.2143
27 N G 0.0000
28 K G -0.8632
29 G G 0.0000
30 A G 0.0000
31 I G 0.0000
32 I G 0.0000
33 G G 0.3808
34 L G 1.3533
35 M G 0.0000
36 V G 1.5616
37 G G 0.3177
38 G G 0.4069
39 V G 0.0000
40 V G 1.3499
41 I G 0.0000
42 A G 0.4568
11 E H -2.1221
12 V H -0.8842
13 H H -1.3718
14 H H -1.2812
15 Q H -1.7638
16 K H -1.8087
17 L H -0.4798
18 V H 0.5067
19 F H 0.0000
20 F H 0.0000
21 A H -0.3999
22 E H 0.0000
23 D H -2.7320
24 V H 0.0000
25 G H -1.5667
26 S H -1.1451
27 N H 0.0000
28 K H -0.8377
29 G H 0.0000
30 A H 0.0000
31 I H 0.0000
32 I H 0.0000
33 G H 0.5150
34 L H 1.6280
35 M H 0.0000
36 V H 1.1703
37 G H 0.1384
38 G H 0.2410
39 V H 0.0000
40 V H 1.2135
41 I H 0.0000
42 A H 0.2402
11 E I -2.4157
12 V I -0.4863
13 H I -0.8548
14 H I -1.0223
15 Q I -1.5573
16 K I -1.6057
17 L I -0.3760
18 V I 0.5189
19 F I 0.6331
20 F I 0.0000
21 A I -0.4966
22 E I 0.0000
23 D I -2.8809
24 V I 0.0000
25 G I -1.5670
26 S I -1.3072
27 N I 0.0000
28 K I -1.2629
29 G I 0.0000
30 A I 0.0000
31 I I 0.0000
32 I I 0.0000
33 G I 0.1981
34 L I 0.0000
35 M I 0.0000
36 V I 1.4978
37 G I 0.2675
38 G I 0.3998
39 V I 0.0000
40 V I 1.2047
41 I I 0.0000
42 A I 0.0421
11 E J -2.5186
12 V J -0.2455
13 H J -0.9064
14 H J -0.8361
15 Q J -1.3518
16 K J -1.6531
17 L J -0.5619
18 V J 0.4192
19 F J 0.0000
20 F J 0.0000
21 A J -0.5892
22 E J 0.0000
23 D J -2.6665
24 V J 0.0000
25 G J -1.6231
26 S J -1.2211
27 N J 0.0000
28 K J -1.0730
29 G J 0.0000
30 A J 0.0000
31 I J 0.0000
32 I J 0.0000
33 G J 0.1318
34 L J 1.1833
35 M J 0.0000
36 V J 2.3801
37 G J 1.0307
38 G J 0.8201
39 V J 0.0000
40 V J 1.5550
41 I J 0.0000
42 A J 0.2252
11 E K -2.6029
12 V K -1.0233
13 H K -1.4923
14 H K -1.3682
15 Q K -2.1190
16 K K -1.8010
17 L K -0.1089
18 V K 0.9889
19 F K 0.0000
20 F K 0.0000
21 A K -0.0665
22 E K 0.0000
23 D K -2.9189
24 V K 0.0000
25 G K -1.5358
26 S K -1.1020
27 N K 0.0000
28 K K -1.2257
29 G K 0.0000
30 A K 0.0000
31 I K 0.0000
32 I K 0.0000
33 G K 0.4970
34 L K 0.0000
35 M K 2.0605
36 V K 2.3836
37 G K 0.9414
38 G K 1.1589
39 V K 0.0000
40 V K 2.3859
41 I K 0.0000
42 A K 0.0000
11 E L -1.9756
12 V L -0.1296
13 H L -1.6610
14 H L -1.8643
15 Q L -2.0701
16 K L -1.4788
17 L L 0.8956
18 V L 2.2525
19 F L 2.1111
20 F L 1.7264
21 A L 0.1655
22 E L -1.0960
23 D L -2.2334
24 V L -1.2745
25 G L -1.2256
26 S L -1.0697
27 N L 0.0000
28 K L -1.4544
29 G L 0.0000
30 A L 0.0000
31 I L 1.2605
32 I L 0.0000
33 G L 0.4947
34 L L 1.1903
35 M L 1.7593
36 V L 1.6019
37 G L 0.3278
38 G L 0.9563
39 V L 2.1971
40 V L 3.2171
41 I L 2.8017
42 A L 1.1862
Download PDB file
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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, -0.3075 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
model_10 -0.3075 View CSV PDB
model_0 -0.3241 View CSV PDB
model_4 -0.3364 View CSV PDB
model_3 -0.3462 View CSV PDB
model_9 -0.3465 View CSV PDB
model_8 -0.3592 View CSV PDB
CABS_average -0.3649 View CSV PDB
model_2 -0.3677 View CSV PDB
model_11 -0.3769 View CSV PDB
model_5 -0.3929 View CSV PDB
input -0.4047 View CSV PDB
model_7 -0.4057 View CSV PDB
model_6 -0.4064 View CSV PDB
model_1 -0.4097 View CSV PDB