Project name: 1ae239ced6a2407

Status: done

Started: 2025-12-26 14:20:27
Chain sequence(s) A: HMDDEETTVPMVINLPVDKAENVLRDAGLVSERSGSGQVVYGQIPLDGVKVKKGSSVLLSLHKP
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.         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:09)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1ae239ced6a2407/tmp/folded.pdb                (00:02:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:49)
Show buried residues
Minimal score value
-4.7992
Maximal score value
2.166
Average score
-1.1931
Total score value
-76.3613
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 H A -1.3781
2 M A -1.1216
3 D A -3.5195
4 D A -4.5294
5 E A -4.7422
6 E A -4.7992
7 T A -2.7187
8 T A -1.2574
9 V A 0.0000
10 P A 0.0986
11 M A 0.8698
12 V A 0.0000
13 I A 0.6875
14 N A -0.3950
15 L A -0.4082
16 P A -1.0970
17 V A -1.6659
18 D A -2.6948
19 K A -2.5533
20 A A 0.0000
21 E A -2.5168
22 N A -2.8358
23 V A -1.6313
24 L A 0.0000
25 R A -2.9587
26 D A -2.7137
27 A A -1.7963
28 G A -2.2477
29 L A 0.0000
30 V A -0.0208
31 S A -0.7302
32 E A -1.6010
33 R A -2.5440
34 S A -1.5914
35 G A -1.7403
36 S A -1.6453
37 G A -1.9664
38 Q A -1.9744
39 V A -0.9334
40 V A 0.0000
41 Y A 0.6482
42 G A 1.1910
43 Q A 0.0000
44 I A 2.1660
45 P A 1.5930
46 L A 1.7737
47 D A 0.1512
48 G A -0.3626
49 V A 0.0592
50 K A -2.1958
51 V A -2.6139
52 K A -4.4609
53 K A -3.4923
54 G A -1.8147
55 S A -0.7999
56 S A 0.0963
57 V A 0.0000
58 L A 0.4808
59 L A 0.0000
60 S A -0.2867
61 L A 0.0000
62 H A -1.8596
63 K A -2.4763
64 P A -1.4861
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.052 3.4844 View CSV PDB
4.5 -1.1753 3.4476 View CSV PDB
5.0 -1.3217 3.3888 View CSV PDB
5.5 -1.4623 3.3161 View CSV PDB
6.0 -1.5685 3.2398 View CSV PDB
6.5 -1.6263 3.1684 View CSV PDB
7.0 -1.6428 3.1075 View CSV PDB
7.5 -1.6353 3.0566 View CSV PDB
8.0 -1.6143 3.0114 View CSV PDB
8.5 -1.5791 2.9691 View CSV PDB
9.0 -1.5244 2.9298 View CSV PDB