Project name: aad375b7602a9ed

Status: done

Started: 2025-12-26 11:53:33
Chain sequence(s) A: HMDNEAMKYNRLNEIELYLSQKQYASIEDLLEKFNISLQTLRRDLKELQARGIITKVYGGVLFKR
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                                          (00:03:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/aad375b7602a9ed/tmp/folded.pdb                (00:03:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:33)
Show buried residues
Minimal score value
-4.3855
Maximal score value
0.976
Average score
-1.3575
Total score value
-88.2385
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 -1.1615
2 M A -0.5891
3 D A -2.4170
4 N A -2.2102
5 E A -1.9821
6 A A -0.8859
7 M A -0.3223
8 K A -1.2362
9 Y A -0.3366
10 N A -1.5501
11 R A -1.3509
12 L A 0.0000
13 N A -1.8305
14 E A -1.9151
15 I A 0.0000
16 E A -1.0205
17 L A -0.0523
18 Y A -0.8006
19 L A 0.0000
20 S A -1.2350
21 Q A -1.7093
22 K A -1.9578
23 Q A -1.2889
24 Y A -0.2619
25 A A 0.0000
26 S A -0.6974
27 I A -1.4011
28 E A -2.7826
29 D A -2.9180
30 L A 0.0000
31 L A -2.0229
32 E A -3.5481
33 K A -3.0239
34 F A -1.9158
35 N A -2.0437
36 I A -0.7813
37 S A -0.6364
38 L A -0.6754
39 Q A -1.8782
40 T A -1.8102
41 L A 0.0000
42 R A -3.5521
43 R A -3.9746
44 D A 0.0000
45 L A 0.0000
46 K A -4.3855
47 E A -3.8109
48 L A 0.0000
49 Q A -3.2218
50 A A -2.3569
51 R A -2.8856
52 G A -2.4715
53 I A -1.8847
54 I A 0.0000
55 T A -1.1965
56 K A -1.3794
57 V A 0.3295
58 Y A 0.9760
59 G A -0.1679
60 G A 0.0000
61 V A 0.0000
62 L A -0.3782
63 F A -1.1817
64 K A -2.0433
65 R A -2.4046
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 -1.6327 0.8393 View CSV PDB
4.5 -1.7291 0.8404 View CSV PDB
5.0 -1.8505 0.8437 View CSV PDB
5.5 -1.9709 0.8535 View CSV PDB
6.0 -2.0595 0.879 View CSV PDB
6.5 -2.0916 0.932 View CSV PDB
7.0 -2.0656 1.0133 View CSV PDB
7.5 -2.0011 1.1117 View CSV PDB
8.0 -1.9173 1.2166 View CSV PDB
8.5 -1.8228 1.3219 View CSV PDB
9.0 -1.7202 1.421 View CSV PDB