Project name: 4b6968778dc80c1

Status: done

Started: 2025-12-26 14:24:55
Chain sequence(s) A: HMPIAGELGLKPGEVVQALVASSGDKMALQLGQYRLPLPSHMKLPEGQVLLRVIQTKEGLAFVPQL
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                                          (00:01:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4b6968778dc80c1/tmp/folded.pdb                (00:01:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:53)
Show buried residues
Minimal score value
-3.0754
Maximal score value
1.3394
Average score
-0.9947
Total score value
-65.6522
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 -1.1020
2 M A -0.1361
3 P A -0.8666
4 I A -0.4113
5 A A 0.0000
6 G A -1.7007
7 E A -1.9717
8 L A -1.0548
9 G A -1.3121
10 L A -1.1528
11 K A -2.1024
12 P A -1.3776
13 G A -1.0608
14 E A -0.9642
15 V A -0.1214
16 V A -0.3088
17 Q A -1.1361
18 A A 0.0000
19 L A -0.7883
20 V A 0.0000
21 A A -1.1556
22 S A -1.4223
23 S A -1.2888
24 G A -1.7817
25 D A -2.6004
26 K A -2.1729
27 M A -1.5362
28 A A -0.9841
29 L A 0.0000
30 Q A -1.3261
31 L A -0.9108
32 G A -1.2471
33 Q A -1.6489
34 Y A -1.1308
35 R A -2.0356
36 L A 0.0000
37 P A -0.7883
38 L A 0.0000
39 P A -0.8604
40 S A -1.4012
41 H A -1.4697
42 M A -1.1961
43 K A -2.1718
44 L A 0.0000
45 P A -1.6572
46 E A -2.3698
47 G A -1.5111
48 Q A -1.6457
49 V A 0.0000
50 L A 0.0660
51 L A 0.0000
52 R A -0.8046
53 V A 0.0000
54 I A -0.2768
55 Q A -1.9392
56 T A -1.9610
57 K A -2.8772
58 E A -3.0754
59 G A -1.9309
60 L A -1.3839
61 A A -0.4387
62 F A 0.4623
63 V A 0.7585
64 P A 0.1300
65 Q A 0.1596
66 L A 1.3394
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 -0.743 1.9246 View CSV PDB
4.5 -0.7763 1.9246 View CSV PDB
5.0 -0.818 1.9246 View CSV PDB
5.5 -0.8569 1.9246 View CSV PDB
6.0 -0.883 1.9246 View CSV PDB
6.5 -0.8899 1.9246 View CSV PDB
7.0 -0.8724 1.9246 View CSV PDB
7.5 -0.8316 1.9246 View CSV PDB
8.0 -0.7748 1.9246 View CSV PDB
8.5 -0.7086 1.9246 View CSV PDB
9.0 -0.637 1.9246 View CSV PDB