Project name: da8bc45ee7bdeb2

Status: done

Started: 2026-05-27 02:59:17
Chain sequence(s) A: MKKKIISAILMSTVILSAAAPLSGASAACTGSTQHQCGGSAGSGPQGIWGQGGGGSKPVEAAAKFVAPFP
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/da8bc45ee7bdeb2/tmp/folded.pdb                (00:01:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:44)
Show buried residues
Minimal score value
-2.5222
Maximal score value
4.0542
Average score
0.1637
Total score value
11.4598
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 -0.4713
2 K A -2.0808
3 K A -2.5222
4 K A -1.8778
5 I A 0.2168
6 I A 0.9162
7 S A 0.6045
8 A A 1.5104
9 I A 3.2726
10 L A 3.8145
11 M A 3.6069
12 S A 2.9911
13 T A 3.1150
14 V A 4.0542
15 I A 3.9742
16 L A 3.1066
17 S A 1.7553
18 A A 1.7067
19 A A 1.3815
20 A A 0.7675
21 P A 0.3275
22 L A 1.2147
23 S A 0.2517
24 G A -0.0822
25 A A -0.0100
26 S A -0.0153
27 A A -0.0780
28 A A 0.0894
29 C A 0.2212
30 T A -0.0928
31 G A -0.6711
32 S A -0.9094
33 T A -1.2817
34 Q A -1.8610
35 H A -2.1759
36 Q A -1.9767
37 C A -0.8433
38 G A -1.3934
39 G A -1.0585
40 S A -0.7218
41 A A -0.4900
42 G A -0.9514
43 S A -0.9194
44 G A -1.1617
45 P A -1.0773
46 Q A -1.2792
47 G A -0.0607
48 I A 1.6941
49 W A 1.1074
50 G A -0.4858
51 Q A -1.2695
52 G A -1.4316
53 G A -1.4352
54 G A -1.4218
55 G A -1.3859
56 S A -1.6296
57 K A -2.0257
58 P A -0.7280
59 V A 0.0437
60 E A -1.6702
61 A A -0.4900
62 A A 0.4099
63 A A 0.1978
64 K A -0.3707
65 F A 1.7866
66 V A 2.4520
67 A A 1.4488
68 P A 1.2334
69 F A 1.9729
70 P A 0.6216
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 1.0024 6.3251 View CSV PDB
4.5 0.9874 6.3251 View CSV PDB
5.0 0.9793 6.3251 View CSV PDB
5.5 0.9938 6.3251 View CSV PDB
6.0 1.0453 6.3251 View CSV PDB
6.5 1.1329 6.3251 View CSV PDB
7.0 1.2412 6.3251 View CSV PDB
7.5 1.3565 6.3251 View CSV PDB
8.0 1.4731 6.3251 View CSV PDB
8.5 1.5893 6.3251 View CSV PDB
9.0 1.703 6.3251 View CSV PDB