Project name: 78bc38b218984d7

Status: done

Started: 2026-03-12 08:46:06
Chain sequence(s) A: MAHHEEQHGGHHHHHHHTHHHHYHGGEHHHHHHSSHHEEGCCSTSDSHHQEEGCCHGHHE
input PDB
Selected Chain(s) A
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/78bc38b218984d7/tmp/folded.pdb                (00:01:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:38)
Show buried residues
Minimal score value
-3.9514
Maximal score value
0.6634
Average score
-2.1523
Total score value
-129.1355
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 M A 0.6634
2 A A -0.4426
3 H A -1.8619
4 H A -2.8650
5 E A -3.8795
6 E A -3.9514
7 Q A -3.3848
8 H A -2.6324
9 G A -1.9859
10 G A -1.9005
11 H A -2.2496
12 H A -2.4994
13 H A -2.6391
14 H A -2.7037
15 H A -3.0570
16 H A -2.4348
17 H A -2.8713
18 T A -1.8153
19 H A -2.3441
20 H A -2.1741
21 H A -2.0223
22 H A -1.6799
23 Y A -0.6412
24 H A -1.4785
25 G A -1.4519
26 G A -1.9172
27 E A -3.0417
28 H A -3.1178
29 H A -2.9765
30 H A -2.8472
31 H A -2.6569
32 H A -2.4286
33 H A -2.1522
34 S A -1.5594
35 S A -1.6769
36 H A -2.3752
37 H A -2.6665
38 E A -3.4687
39 E A -3.1221
40 G A -1.7608
41 C A -0.6759
42 C A -0.0644
43 S A -0.5004
44 T A -0.7195
45 S A -1.2783
46 D A -2.6095
47 S A -2.0623
48 H A -2.6546
49 H A -3.2130
50 Q A -3.3601
51 E A -3.8479
52 E A -3.2997
53 G A -1.7838
54 C A -0.2364
55 C A -0.1303
56 H A -1.2072
57 G A -1.6601
58 H A -2.4425
59 H A -2.6458
60 E A -2.6733
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 likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -3.7479 1.5154 View CSV PDB
4.5 -3.8353 1.4182 View CSV PDB
5.0 -3.9303 1.2853 View CSV PDB
5.5 -3.9645 1.1543 View CSV PDB
6.0 -3.8749 1.0609 View CSV PDB
6.5 -3.6875 1.0149 View CSV PDB
7.0 -3.5135 1.0011 View CSV PDB
7.5 -3.4221 0.9995 View CSV PDB
8.0 -3.3967 0.9999 View CSV PDB
8.5 -3.4011 1.0002 View CSV PDB
9.0 -3.4142 1.0003 View CSV PDB