Project name: 967d5b49d43f708

Status: done

Started: 2025-12-26 05:02:18
Chain sequence(s) A: HMLKGAPLMAWVGQEAGRLGMSMERGAAESLLERLGDDQDLIATELEKLSLAVGEKPLTASDIDA
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.         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/967d5b49d43f708/tmp/folded.pdb                (00:01:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:38)
Show buried residues
Minimal score value
-3.298
Maximal score value
0.4101
Average score
-1.3208
Total score value
-85.8551
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 -0.7007
2 M A -0.5298
3 L A -0.8226
4 K A -2.0425
5 G A -1.5115
6 A A -0.5625
7 P A -0.5542
8 L A 0.0000
9 M A -1.1242
10 A A -0.6710
11 W A -0.5364
12 V A 0.0000
13 G A -1.7075
14 Q A -1.9591
15 E A -1.7769
16 A A 0.0000
17 G A -1.9199
18 R A -2.4773
19 L A -1.3353
20 G A -1.5577
21 M A 0.0000
22 S A -1.6798
23 M A -1.8319
24 E A -3.0825
25 R A -3.2980
26 G A -2.3182
27 A A 0.0000
28 A A 0.0000
29 E A -3.2349
30 S A -2.4126
31 L A 0.0000
32 L A -2.2448
33 E A -2.8695
34 R A -2.4375
35 L A -1.3889
36 G A -1.9010
37 D A -2.0415
38 D A -1.7253
39 Q A -1.5870
40 D A -1.9141
41 L A -0.8086
42 I A 0.0000
43 A A -1.4224
44 T A -1.5622
45 E A -1.6721
46 L A 0.0000
47 E A -2.3428
48 K A -2.1239
49 L A -0.8239
50 S A -0.9243
51 L A 0.4101
52 A A -0.1857
53 V A -0.6067
54 G A -1.1992
55 E A -2.4353
56 K A -2.0274
57 P A -1.5841
58 L A 0.0000
59 T A -1.3947
60 A A -1.5568
61 S A -0.9340
62 D A -0.8001
63 I A -1.2481
64 D A -1.9720
65 A A -0.8843
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 -0.6998 1.7694 View CSV PDB
4.5 -0.8198 1.7713 View CSV PDB
5.0 -0.9767 1.7774 View CSV PDB
5.5 -1.1461 1.7948 View CSV PDB
6.0 -1.3005 1.8379 View CSV PDB
6.5 -1.4165 1.9197 View CSV PDB
7.0 -1.4849 2.0353 View CSV PDB
7.5 -1.5162 2.1689 View CSV PDB
8.0 -1.5261 2.3095 View CSV PDB
8.5 -1.5211 2.4521 View CSV PDB
9.0 -1.4992 2.5945 View CSV PDB