Project name: aa98bc27fae8707

Status: done

Started: 2025-12-26 04:59:55
Chain sequence(s) A: HMEPVTLSDTMRKILSLQAEGFSKERIAEQLNMSVSNVKYHTQQIYKKLGVSNKTEAVMEAGKRGL
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                                          (00:02:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/aa98bc27fae8707/tmp/folded.pdb                (00:02:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:09)
Show buried residues
Minimal score value
-3.8513
Maximal score value
0.192
Average score
-1.1608
Total score value
-76.6117
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 -1.0593
2 M A -0.6989
3 E A -1.8684
4 P A -1.1177
5 V A -0.5543
6 T A -0.6372
7 L A 0.0000
8 S A -1.4286
9 D A -2.5111
10 T A -1.6596
11 M A 0.0000
12 R A -2.0929
13 K A -2.3727
14 I A 0.0000
15 L A 0.0000
16 S A -0.9793
17 L A -1.3066
18 Q A 0.0000
19 A A -0.8279
20 E A -1.6956
21 G A -1.1976
22 F A -0.9594
23 S A -1.6667
24 K A -2.7260
25 E A -3.5904
26 R A -3.7067
27 I A 0.0000
28 A A 0.0000
29 E A -3.8513
30 Q A -3.0899
31 L A -1.8206
32 N A -2.1630
33 M A -1.5176
34 S A -1.1121
35 V A -1.4547
36 S A -0.8681
37 N A -0.9217
38 V A 0.0000
39 K A -1.8107
40 Y A -0.1431
41 H A -0.8743
42 T A 0.0000
43 Q A -1.8538
44 Q A -1.5638
45 I A 0.0000
46 Y A -1.8942
47 K A -2.6997
48 K A -2.4665
49 L A 0.0000
50 G A -1.4826
51 V A -1.0734
52 S A -1.1553
53 N A -1.2805
54 K A -1.0825
55 T A -0.5289
56 E A -0.6773
57 A A 0.0000
58 V A -0.0216
59 M A 0.1920
60 E A -0.5413
61 A A 0.0000
62 G A -0.9032
63 K A -1.6711
64 R A -1.1197
65 G A -0.6921
66 L A 0.1878
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 -1.4207 0.9833 View CSV PDB
4.5 -1.5002 0.8186 View CSV PDB
5.0 -1.5972 0.6176 View CSV PDB
5.5 -1.6888 0.4211 View CSV PDB
6.0 -1.747 0.2712 View CSV PDB
6.5 -1.748 0.1982 View CSV PDB
7.0 -1.6927 0.2533 View CSV PDB
7.5 -1.6032 0.3845 View CSV PDB
8.0 -1.4981 0.5334 View CSV PDB
8.5 -1.3853 0.6884 View CSV PDB
9.0 -1.2675 0.8445 View CSV PDB