Project name: 3351782538f1f97

Status: done

Started: 2026-06-15 01:31:00
Chain sequence(s) A: QAAAAAGGYGQGGGGGDEDESQDED
C: QAAAAAGGYGQGGGGGDEDESQDED
B: QAAAAAGGYGQGGGGGDEDESQDED
E: QAAAAAGGYGQGGGGGDEDESQDED
D: QAAAAAGGYGQGGGGGDEDESQDED
input PDB
Selected Chain(s) A,B,C,D,E
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
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]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3351782538f1f97/tmp/folded.pdb                (00:01:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:49)
Show buried residues
Minimal score value
-5.6038
Maximal score value
1.0837
Average score
-1.5731
Total score value
-196.638
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
1 Q A -1.3494
2 A A -0.4465
3 A A 0.0000
4 A A -0.8314
5 A A 0.0000
6 A A -0.3982
7 G A -0.4949
8 G A -0.1263
9 Y A 0.7965
10 G A -0.5729
11 Q A -1.9196
12 G A -1.5261
13 G A -0.8479
14 G A -0.8531
15 G A -0.8315
16 G A -1.7448
17 D A -2.2998
18 E A -3.8643
19 D A -3.1559
20 E A -3.7724
21 S A -2.9101
22 Q A -3.9524
23 D A -4.5671
24 E A -5.0267
25 D A -4.2406
1 Q B -0.9885
2 A B -0.2202
3 A B 0.0000
4 A B -0.4756
5 A B 0.0000
6 A B -0.2703
7 G B 0.0000
8 G B 0.0000
9 Y B 0.4809
10 G B -0.7521
11 Q B -2.1115
12 G B -1.7746
13 G B 0.0000
14 G B -0.7331
15 G B -0.4292
16 G B -1.7390
17 D B 0.0000
18 E B -4.1790
19 D B 0.0000
20 E B -3.9478
21 S B 0.0000
22 Q B -3.8677
23 D B -4.7537
24 E B -5.5629
25 D B -5.0362
1 Q C -1.0496
2 A C -0.2073
3 A C 0.0000
4 A C -0.3160
5 A C 0.0000
6 A C -0.2629
7 G C 0.0000
8 G C 0.0000
9 Y C 1.0837
10 G C 0.0000
11 Q C -2.2657
12 G C -1.7744
13 G C 0.0000
14 G C -0.6676
15 G C -0.4878
16 G C -1.5824
17 D C 0.0000
18 E C -4.0593
19 D C 0.0000
20 E C -3.1060
21 S C 0.0000
22 Q C -2.9917
23 D C -4.3008
24 E C -5.0822
25 D C -4.7680
1 Q D -1.3691
2 A D -0.4669
3 A D 0.0000
4 A D -0.4918
5 A D 0.0000
6 A D -0.5489
7 G D 0.0000
8 G D 0.0000
9 Y D 0.3931
10 G D -0.8878
11 Q D -2.1988
12 G D -1.8366
13 G D 0.0000
14 G D -0.7943
15 G D -0.6988
16 G D -1.9441
17 D D 0.0000
18 E D -4.2824
19 D D 0.0000
20 E D -2.9374
21 S D 0.0000
22 Q D -3.3154
23 D D -4.8146
24 E D -5.6038
25 D D -5.0963
1 Q E -1.6435
2 A E -0.5543
3 A E -0.7490
4 A E -0.2640
5 A E -0.9702
6 A E -0.4238
7 G E -0.6714
8 G E -0.2836
9 Y E 0.6028
10 G E -0.9044
11 Q E -1.9622
12 G E -1.5754
13 G E -1.1892
14 G E -1.0363
15 G E -1.1358
16 G E -1.9223
17 D E -2.5936
18 E E -3.8585
19 D E -3.0116
20 E E -2.7808
21 S E -2.3886
22 Q E -3.3259
23 D E -4.7550
24 E E -4.9395
25 D E -4.2741
Download PDB file
View in 3Dmol

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.0976 1.7307 View CSV PDB
4.5 -0.254 1.7295 View CSV PDB
5.0 -0.4778 1.7295 View CSV PDB
5.5 -0.7374 1.7295 View CSV PDB
6.0 -1.0003 1.7295 View CSV PDB
6.5 -1.2382 1.7295 View CSV PDB
7.0 -1.4312 1.7295 View CSV PDB
7.5 -1.5827 1.7294 View CSV PDB
8.0 -1.7097 1.7292 View CSV PDB
8.5 -1.8218 1.7285 View CSV PDB
9.0 -1.917 1.7264 View CSV PDB