Project name: ee3ebee162c506b

Status: done

Started: 2026-03-23 14:26:56
Chain sequence(s) A: MPLPPHPGHPGYINFSYEVLTPLKWYQSMIRQPPLSPILPELPLEAWPATDKTKREEVD
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                                          (00:00:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ee3ebee162c506b/tmp/folded.pdb                (00:00:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:13)
Show buried residues
Minimal score value
-5.0332
Maximal score value
2.2081
Average score
-0.1628
Total score value
-9.6074
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 1.3970
2 P A 0.9176
3 L A 1.4089
4 P A 0.0592
5 P A -0.7072
6 H A -1.4666
7 P A -0.8181
8 G A -0.2645
9 H A -1.1242
10 P A -0.1920
11 G A 0.2942
12 Y A 1.7148
13 I A 2.0255
14 N A 0.7220
15 F A 2.2081
16 S A 1.8866
17 Y A 1.8532
18 E A 0.2218
19 V A 0.9468
20 L A 1.4751
21 T A 0.6484
22 P A 0.8208
23 L A 1.4111
24 K A -0.1074
25 W A 1.3833
26 Y A 1.7611
27 Q A -0.1704
28 S A -0.2012
29 M A 0.7719
30 I A 1.2587
31 R A -0.7459
32 Q A -1.4672
33 P A -0.4157
34 P A -0.1434
35 L A 1.1986
36 S A 0.8384
37 P A 0.8815
38 I A 2.1931
39 L A 1.7256
40 P A 0.5032
41 E A -0.6119
42 L A 1.1289
43 P A 1.2392
44 L A 1.1196
45 E A -0.7349
46 A A 0.4360
47 W A 0.7236
48 P A -0.7396
49 A A -1.2988
50 T A -1.8989
51 D A -3.8519
52 K A -4.4386
53 T A -3.8416
54 K A -4.9253
55 R A -5.0332
56 E A -4.5937
57 E A -3.7106
58 V A -1.1566
59 D A -2.1218
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 1.4103 5.6712 View CSV PDB
4.5 1.31 5.5911 View CSV PDB
5.0 1.1731 5.4645 View CSV PDB
5.5 1.0276 5.3112 View CSV PDB
6.0 0.9114 5.1556 View CSV PDB
6.5 0.8512 5.0224 View CSV PDB
7.0 0.845 4.9333 View CSV PDB
7.5 0.8747 4.8894 View CSV PDB
8.0 0.9232 4.872 View CSV PDB
8.5 0.9819 4.8649 View CSV PDB
9.0 1.0488 4.8588 View CSV PDB