Project name: 201ab9be495035d

Status: done

Started: 2026-02-09 01:32:33
Chain sequence(s) A: RRIRFRPPYLPRPGRRPRFPPPFPIPRIPRIP
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.         (00:00:04)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/201ab9be495035d/tmp/folded.pdb                (00:00:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:51)
Show buried residues
Minimal score value
-3.6963
Maximal score value
2.0069
Average score
-0.3907
Total score value
-12.5022
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 R A -2.4191
2 R A -2.0535
3 I A -0.1790
4 R A -1.1529
5 F A 0.6802
6 R A -0.4044
7 P A -0.0953
8 P A 0.3188
9 Y A 1.2344
10 L A 1.2335
11 P A -0.4581
12 R A -1.9564
13 P A -2.0112
14 G A -2.4837
15 R A -3.6963
16 R A -3.3667
17 P A -2.0762
18 R A -1.9483
19 F A 0.5050
20 P A 0.3393
21 P A 0.3259
22 P A 0.9198
23 F A 2.0069
24 P A 1.2584
25 I A 1.9836
26 P A 0.4903
27 R A -0.8170
28 I A 0.9479
29 P A -0.2243
30 R A -0.7909
31 I A 1.1635
32 P A 0.2236
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 0.8463 7.6956 View CSV PDB
4.5 0.8463 7.6956 View CSV PDB
5.0 0.8463 7.6956 View CSV PDB
5.5 0.8463 7.6956 View CSV PDB
6.0 0.8463 7.6956 View CSV PDB
6.5 0.8463 7.6956 View CSV PDB
7.0 0.8463 7.6956 View CSV PDB
7.5 0.8463 7.6956 View CSV PDB
8.0 0.8463 7.6956 View CSV PDB
8.5 0.8461 7.6956 View CSV PDB
9.0 0.8455 7.6956 View CSV PDB