Project name: c26dc8be0372d2e

Status: done

Started: 2025-12-26 07:26:33
Chain sequence(s) A: HMFMNKRQTQILELLTQNKKIEVTKLSELLGVSQVTIRKDLDALAESGMLVREHGYATLNKS
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                                          (00:02:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c26dc8be0372d2e/tmp/folded.pdb                (00:02:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:53)
Show buried residues
Minimal score value
-3.1911
Maximal score value
1.9654
Average score
-1.031
Total score value
-63.9227
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 -0.0658
2 M A 1.2920
3 F A 1.9654
4 M A 0.7717
5 N A -0.5879
6 K A -1.9320
7 R A -1.6368
8 Q A 0.0000
9 T A -1.3811
10 Q A -1.5675
11 I A 0.0000
12 L A -1.1823
13 E A -2.4226
14 L A -1.6492
15 L A 0.0000
16 T A -2.0934
17 Q A -2.5698
18 N A -2.6289
19 K A -3.1911
20 K A -2.8300
21 I A 0.0000
22 E A -3.0985
23 V A 0.0000
24 T A -1.5223
25 K A -2.1300
26 L A 0.0000
27 S A -1.2317
28 E A -1.9832
29 L A -0.0798
30 L A -0.2649
31 G A -0.6613
32 V A 0.0072
33 S A -0.1628
34 Q A -0.8443
35 V A 0.7443
36 T A -0.1953
37 I A 0.0000
38 R A -1.4185
39 K A -1.8381
40 D A 0.0000
41 L A 0.0000
42 D A -1.7143
43 A A -1.2115
44 L A 0.0000
45 A A -1.1719
46 E A -1.9329
47 S A -0.7900
48 G A -0.9811
49 M A -0.4066
50 L A 0.0000
51 V A -0.5441
52 R A -2.1276
53 E A -2.4857
54 H A -2.2201
55 G A -1.9911
56 Y A -2.1271
57 A A 0.0000
58 T A -1.6821
59 L A -1.3194
60 N A -1.5660
61 K A -2.0057
62 S A -1.2570
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 -1.3216 3.7069 View CSV PDB
4.5 -1.3807 3.715 View CSV PDB
5.0 -1.4611 3.738 View CSV PDB
5.5 -1.5362 3.7912 View CSV PDB
6.0 -1.575 3.8811 View CSV PDB
6.5 -1.5604 3.9859 View CSV PDB
7.0 -1.4951 4.0771 View CSV PDB
7.5 -1.3937 4.1498 View CSV PDB
8.0 -1.2726 4.2125 View CSV PDB
8.5 -1.143 4.271 View CSV PDB
9.0 -1.0115 4.3274 View CSV PDB