Project name: 8e397b63dedd333

Status: done

Started: 2025-12-26 12:08:33
Chain sequence(s) A: HMKRLLTTQDGPYLQQLYAWLRSQGIPVSVSERNGKLDLLLHQSSYEARAHQLIDEFKANPDIV
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                                          (00:02:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8e397b63dedd333/tmp/folded.pdb                (00:02:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:49)
Show buried residues
Minimal score value
-3.7389
Maximal score value
1.2161
Average score
-1.3249
Total score value
-84.7958
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 -1.2444
2 M A -0.7542
3 K A -1.9776
4 R A -2.0087
5 L A -0.9184
6 L A -0.2964
7 T A -1.0572
8 T A -1.3995
9 Q A -2.5754
10 D A -2.3342
11 G A -1.7073
12 P A -1.2903
13 Y A -1.2031
14 L A 0.0000
15 Q A -1.4574
16 Q A -0.9819
17 L A 0.0000
18 Y A -0.4194
19 A A -0.5085
20 W A -0.1427
21 L A 0.0000
22 R A -1.6080
23 S A -0.9266
24 Q A -1.4491
25 G A -1.2272
26 I A 0.0000
27 P A -0.7825
28 V A 0.0000
29 S A 0.1789
30 V A 0.1679
31 S A -1.2380
32 E A -3.2371
33 R A -3.6908
34 N A -3.0963
35 G A -2.8082
36 K A -3.0788
37 L A -2.1311
38 D A 0.0000
39 L A 0.0000
40 L A -0.5520
41 L A 0.0000
42 H A -1.2788
43 Q A -1.6353
44 S A -1.3996
45 S A -0.9392
46 Y A -1.0911
47 E A -1.9546
48 A A -1.4108
49 R A -2.3869
50 A A 0.0000
51 H A -2.2789
52 Q A -3.0649
53 L A -2.3120
54 I A 0.0000
55 D A -3.7389
56 E A -2.9710
57 F A 0.0000
58 K A -3.2809
59 A A -2.3510
60 N A -2.5058
61 P A -1.9473
62 D A -1.6350
63 I A -0.0744
64 V A 1.2161
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 -1.4006 2.0926 View CSV PDB
4.5 -1.4773 1.9815 View CSV PDB
5.0 -1.5647 1.8527 View CSV PDB
5.5 -1.6495 1.7169 View CSV PDB
6.0 -1.7204 1.5788 View CSV PDB
6.5 -1.769 1.4402 View CSV PDB
7.0 -1.7952 1.3018 View CSV PDB
7.5 -1.8062 1.1651 View CSV PDB
8.0 -1.8076 1.0336 View CSV PDB
8.5 -1.7986 0.916 View CSV PDB
9.0 -1.7753 0.8273 View CSV PDB