Project name: fa047167a85f688

Status: done

Started: 2025-07-31 13:33:20
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]                                                (00:00:01)
[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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fa047167a85f688/tmp/folded.pdb                (00:00:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:20)
Show buried residues
Minimal score value
-4.0141
Maximal score value
0.7433
Average score
-2.2284
Total score value
-133.7018
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 0.7433
2 A A -0.4084
3 H A -1.9412
4 H A -2.9576
5 E A -3.8713
6 E A -4.0141
7 Q A -3.3574
8 H A -2.7911
9 G A -2.1746
10 G A -2.1552
11 H A -2.3915
12 H A -2.5875
13 H A -2.7352
14 H A -2.8018
15 H A -2.7337
16 H A -2.5686
17 H A -2.3985
18 T A -1.9454
19 H A -2.3920
20 H A -2.1738
21 H A -2.0530
22 H A -1.6241
23 Y A -0.2557
24 H A -1.4323
25 G A -1.6695
26 G A -2.2093
27 E A -3.2969
28 H A -2.9936
29 H A -3.1419
30 H A -3.0726
31 H A -2.6780
32 H A -2.5344
33 H A -2.3607
34 S A -1.6738
35 S A -1.8727
36 H A -2.7585
37 H A -3.2467
38 E A -3.5547
39 E A -3.0770
40 G A -1.7843
41 C A -0.4352
42 C A 0.0052
43 S A -0.6063
44 T A -1.1657
45 S A -1.3763
46 D A -2.3550
47 S A -2.2335
48 H A -3.0920
49 H A -3.2981
50 Q A -3.4890
51 E A -3.8877
52 E A -3.4651
53 G A -2.0348
54 C A -0.4961
55 C A -0.1150
56 H A -1.3957
57 G A -1.7092
58 H A -2.3561
59 H A -2.6181
60 E A -2.6328
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 -3.8501 1.4505 View CSV PDB
4.5 -3.9375 1.2817 View CSV PDB
5.0 -4.0277 1.0474 View CSV PDB
5.5 -4.0546 0.7901 View CSV PDB
6.0 -3.9615 0.8592 View CSV PDB
6.5 -3.7811 0.9477 View CSV PDB
7.0 -3.6186 1.0122 View CSV PDB
7.5 -3.5333 1.0439 View CSV PDB
8.0 -3.5073 1.0559 View CSV PDB
8.5 -3.5056 1.06 View CSV PDB
9.0 -3.5087 1.0613 View CSV PDB