Project name: TRAP

Status: done

Started: 2026-04-11 17:29:59
Chain sequence(s) A: PLPPHPGHPGYINFSYEVLTPLKWYQSIRPPYPSYGYEPMGGWL
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.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/51cd273d54864ac/tmp/folded.pdb                (00:00:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:40)
Show buried residues
Minimal score value
-1.4139
Maximal score value
3.0932
Average score
0.5801
Total score value
25.5239
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 P A 0.4168
2 L A 1.0666
3 P A -0.0740
4 P A -0.5870
5 H A -1.1315
6 P A -0.9761
7 G A -1.4139
8 H A -1.3030
9 P A -0.1941
10 G A 1.2125
11 Y A 2.6469
12 I A 3.0932
13 N A 1.7670
14 F A 2.7494
15 S A 2.3890
16 Y A 2.4142
17 E A 0.7317
18 V A 1.3826
19 L A 1.8303
20 T A 0.8860
21 P A 0.8950
22 L A 1.5719
23 K A -0.0378
24 W A 1.2027
25 Y A 1.2438
26 Q A -0.7658
27 S A -0.2301
28 I A 0.3535
29 R A -1.1962
30 P A -0.7468
31 P A -0.3538
32 Y A 0.8039
33 P A 0.3547
34 S A 0.5230
35 Y A 1.0216
36 G A 0.0660
37 Y A 0.2282
38 E A -1.0249
39 P A -0.5919
40 M A 0.6309
41 G A 0.3690
42 G A 0.6399
43 W A 1.7515
44 L A 1.9090
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 2.0417 5.707 View CSV PDB
4.5 1.9998 5.6288 View CSV PDB
5.0 1.9456 5.5255 View CSV PDB
5.5 1.896 5.4222 View CSV PDB
6.0 1.8703 5.3444 View CSV PDB
6.5 1.8804 5.3063 View CSV PDB
7.0 1.9192 5.3003 View CSV PDB
7.5 1.969 5.305 View CSV PDB
8.0 2.0195 5.3085 View CSV PDB
8.5 2.0685 5.3091 View CSV PDB
9.0 2.1151 5.3069 View CSV PDB