Project name: dd3c125d8ff343f

Status: done

Started: 2026-08-06 19:46:10
Chain sequence(s) A: MISMLRCTFFFLSVILITSYFVTPTMSIKCNCKRHVIKPHICRKICGKNG
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]                                                (00:00:08)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:08)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:08)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:08)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:10)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:10)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:10)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:08:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dd3c125d8ff343f/tmp/folded.pdb                (00:08:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:24)
Show buried residues
Minimal score value
-2.8786
Maximal score value
5.3041
Average score
0.9753
Total score value
48.7632
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 2.1257
2 I A 2.4907
3 S A 1.2016
4 M A 1.8896
5 L A 1.7888
6 R A 0.8220
7 C A 2.1076
8 T A 2.5624
9 F A 3.9205
10 F A 4.3193
11 F A 4.7807
12 L A 5.0708
13 S A 4.4355
14 V A 4.9099
15 I A 5.3041
16 L A 5.0701
17 I A 4.9571
18 T A 3.9657
19 S A 3.5935
20 Y A 4.1422
21 F A 3.9768
22 V A 3.3741
23 T A 1.7472
24 P A 1.0849
25 T A 0.8427
26 M A 0.4169
27 S A -0.0184
28 I A 0.4875
29 K A -1.1957
30 C A -1.0755
31 N A -2.1899
32 C A -1.9447
33 K A -2.5331
34 R A -2.7445
35 H A -1.2875
36 V A 1.0162
37 I A 1.4900
38 K A -0.7154
39 P A -1.6730
40 H A -1.7201
41 I A -0.5882
42 C A -1.0945
43 R A -2.8786
44 K A -2.6481
45 I A -0.9435
46 C A -1.5690
47 G A -2.2788
48 K A -2.7874
49 N A -1.9612
50 G A -1.2838
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 1.2134 8.7264 View CSV PDB
4.5 1.2278 8.7264 View CSV PDB
5.0 1.259 8.7264 View CSV PDB
5.5 1.3153 8.7264 View CSV PDB
6.0 1.4061 8.7264 View CSV PDB
6.5 1.5339 8.7264 View CSV PDB
7.0 1.6854 8.7264 View CSV PDB
7.5 1.8449 8.7264 View CSV PDB
8.0 2.0054 8.7264 View CSV PDB
8.5 2.1651 8.7264 View CSV PDB
9.0 2.3223 8.7264 View CSV PDB