Project name: peptide

Status: done

Started: 2026-07-27 12:56:23
Chain sequence(s) A: CGNLSTCVLGKLSQELHKLQTYPQTAIGVGAP
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:00:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/88e70ee0e14c828/tmp/folded.pdb                (00:00:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:50)
Show buried residues
Minimal score value
-2.1043
Maximal score value
1.8506
Average score
0.0627
Total score value
2.0072
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 C A 0.5722
2 G A -0.3176
3 N A -0.3205
4 L A 1.3329
5 S A 0.7370
6 T A 0.5379
7 C A 0.8447
8 V A 1.3601
9 L A 1.3419
10 G A -0.0877
11 K A -1.3181
12 L A 0.0261
13 S A -0.5415
14 Q A -2.1043
15 E A -1.9893
16 L A -0.3128
17 H A -1.6565
18 K A -1.4250
19 L A -0.1665
20 Q A -0.9862
21 T A -0.5307
22 Y A 0.2439
23 P A 0.1359
24 Q A -0.3275
25 T A 0.5129
26 A A 0.9611
27 I A 1.8506
28 G A 0.8721
29 V A 1.7542
30 G A 0.4672
31 A A 0.5199
32 P A 0.0208
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 0.4589 4.2136 View CSV PDB
4.5 0.4484 4.2136 View CSV PDB
5.0 0.4366 4.2136 View CSV PDB
5.5 0.4363 4.2136 View CSV PDB
6.0 0.4562 4.2136 View CSV PDB
6.5 0.4964 4.2136 View CSV PDB
7.0 0.5558 4.2136 View CSV PDB
7.5 0.6338 4.2136 View CSV PDB
8.0 0.7241 4.2135 View CSV PDB
8.5 0.8197 4.2132 View CSV PDB
9.0 0.9159 4.2124 View CSV PDB