Project name: 15cd39a2f813992

Status: done

Started: 2026-06-01 18:29:54
Chain sequence(s) A: YPSKPDNPGEDAPAEDMARYYSALRHYINLITRQRY
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.         (00:00:01)
[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                                          (00:00:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/15cd39a2f813992/tmp/folded.pdb                (00:00:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:50)
Show buried residues
Minimal score value
-3.3182
Maximal score value
1.3728
Average score
-1.0764
Total score value
-38.7517
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 Y A 0.4448
2 P A -0.3156
3 S A -1.2641
4 K A -2.1328
5 P A -2.0258
6 D A -2.7550
7 N A -2.9639
8 P A -2.2141
9 G A -2.5739
10 E A -3.2557
11 D A -3.3182
12 A A -2.0707
13 P A -1.9896
14 A A -1.5021
15 E A -2.5726
16 D A -2.1934
17 M A -0.0927
18 A A -0.7450
19 R A -1.8845
20 Y A 0.1724
21 Y A 0.8597
22 S A -0.0094
23 A A 0.2028
24 L A 1.3361
25 R A -0.3744
26 H A -0.2426
27 Y A 1.3240
28 I A 1.3728
29 N A -0.4675
30 L A -0.1879
31 I A 0.0610
32 T A -0.7615
33 R A -2.0168
34 Q A -1.9432
35 R A -2.1472
36 Y A -0.5051
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 -0.8308 1.5345 View CSV PDB
4.5 -0.9613 1.4965 View CSV PDB
5.0 -1.1104 1.4625 View CSV PDB
5.5 -1.2525 1.4483 View CSV PDB
6.0 -1.3755 1.4625 View CSV PDB
6.5 -1.4796 1.4983 View CSV PDB
7.0 -1.5649 1.5446 View CSV PDB
7.5 -1.633 1.5954 View CSV PDB
8.0 -1.6869 1.6488 View CSV PDB
8.5 -1.7236 1.7061 View CSV PDB
9.0 -1.738 1.7681 View CSV PDB