Project name: 98a9aa9e6b1607f

Status: done

Started: 2025-12-26 12:04:20
Chain sequence(s) A: HMIPPVPAPAEFIRNAMVRLGITQTALAKQLGSRGRVSELLTGKRTPSINEIKILRALLGISADRLIP
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[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                                          (00:02:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/98a9aa9e6b1607f/tmp/folded.pdb                (00:02:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:37)
Show buried residues
Minimal score value
-3.2948
Maximal score value
2.3294
Average score
-0.6773
Total score value
-46.0585
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 0.0101
2 M A 1.4439
3 I A 2.3294
4 P A 1.1661
5 P A 1.0936
6 V A 1.4946
7 P A 0.0844
8 A A -0.1075
9 P A -0.6884
10 A A 0.0000
11 E A -1.9011
12 F A -1.3607
13 I A 0.0000
14 R A -1.9744
15 N A -1.4118
16 A A -0.6552
17 M A 0.0000
18 V A 0.6203
19 R A -0.7965
20 L A 0.8191
21 G A 0.2244
22 I A 0.3103
23 T A -0.1705
24 Q A -1.8429
25 T A -1.4844
26 A A -1.2532
27 L A 0.0000
28 A A 0.0000
29 K A -2.7134
30 Q A -1.9306
31 L A 0.0000
32 G A -2.0232
33 S A -2.4444
34 R A -3.2948
35 G A -2.2330
36 R A -2.8716
37 V A 0.0000
38 S A -2.0151
39 E A -2.3330
40 L A 0.0000
41 L A 0.0000
42 T A -1.4211
43 G A -1.7492
44 K A -2.4881
45 R A -1.7734
46 T A -0.2582
47 P A 0.0000
48 S A 0.3547
49 I A 1.1517
50 N A -1.0291
51 E A -1.0711
52 I A 0.0000
53 K A -1.8907
54 I A -0.9447
55 L A 0.0000
56 R A -2.2439
57 A A -0.8625
58 L A -0.0203
59 L A 0.0000
60 G A -0.8818
61 I A 0.0000
62 S A -1.5717
63 A A -1.3338
64 D A -1.8660
65 R A -1.6672
66 L A 0.0000
67 I A 1.0874
68 P A 0.3300
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 -0.7068 4.6199 View CSV PDB
4.5 -0.7352 4.6199 View CSV PDB
5.0 -0.7692 4.6199 View CSV PDB
5.5 -0.7988 4.6199 View CSV PDB
6.0 -0.8122 4.6332 View CSV PDB
6.5 -0.8026 4.6647 View CSV PDB
7.0 -0.7736 4.6872 View CSV PDB
7.5 -0.7338 4.698 View CSV PDB
8.0 -0.6893 4.7021 View CSV PDB
8.5 -0.6418 4.7034 View CSV PDB
9.0 -0.5909 4.7039 View CSV PDB