Project name: 9b54f2dc4e20b4

Status: done

Started: 2025-12-26 07:24:42
Chain sequence(s) A: HMSGEIFYGDVNRDGIVNVADIVALNMYLLDSDKNVLTNTSQANADVNGDKLINSNDSLTIMNYISMTI
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 globular. Max 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                                          (00:00:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9b54f2dc4e20b4/tmp/folded.pdb                 (00:00:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:04)
Show buried residues
Minimal score value
-2.6034
Maximal score value
2.544
Average score
0.0475
Total score value
3.277
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 -0.8856
2 M A 0.0543
3 S A -0.6298
4 G A -1.0288
5 E A -1.0450
6 I A 0.7847
7 F A 1.6415
8 Y A 1.7825
9 G A 0.0000
10 D A 0.0000
11 V A 0.0000
12 N A -1.9046
13 R A -2.0417
14 D A -2.2957
15 G A -0.4862
16 I A 1.5238
17 V A 1.6041
18 N A 1.4695
19 V A 2.5440
20 A A 1.2622
21 D A 0.0000
22 I A 1.7951
23 V A 2.1077
24 A A 0.9785
25 L A 0.0000
26 N A 0.9066
27 M A 1.1269
28 Y A 0.4959
29 L A 0.9865
30 L A 0.8032
31 D A -1.1220
32 S A -0.9838
33 D A -2.3163
34 K A -2.2926
35 N A -0.6597
36 V A 0.3263
37 L A 0.0000
38 T A -0.6730
39 N A -1.3080
40 T A -1.0046
41 S A 0.0000
42 Q A -0.5438
43 A A -0.1830
44 N A 0.0000
45 A A 0.0000
46 D A -0.9940
47 V A -0.4240
48 N A -1.9456
49 G A -1.7795
50 D A -2.6034
51 K A -2.1375
52 L A -0.2727
53 I A -0.3299
54 N A -0.3482
55 S A -0.2775
56 N A -0.8419
57 D A 0.0000
58 S A 0.0000
59 L A 1.1758
60 T A 0.3519
61 I A 0.0000
62 M A 1.3881
63 N A 0.6214
64 Y A 1.8330
65 I A 1.8850
66 S A 1.3547
67 M A 1.8397
68 T A 1.5640
69 I A 2.4285
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 0.3921 3.29 View CSV PDB
4.5 0.3235 3.29 View CSV PDB
5.0 0.2425 3.29 View CSV PDB
5.5 0.1624 3.29 View CSV PDB
6.0 0.0949 3.29 View CSV PDB
6.5 0.0461 3.29 View CSV PDB
7.0 0.0115 3.29 View CSV PDB
7.5 -0.0163 3.29 View CSV PDB
8.0 -0.0401 3.2899 View CSV PDB
8.5 -0.0572 3.2896 View CSV PDB
9.0 -0.0613 3.2887 View CSV PDB