Project name: cd8601852c0f667

Status: done

Started: 2025-12-26 07:22:39
Chain sequence(s) A: HMREADPLYDRAVQIVLESKRATTSFVQRRLQIGYNRAANLLEAMEEAGIISKPNPAGKREILVRDGELF
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[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                                          (00:01:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cd8601852c0f667/tmp/folded.pdb                (00:01:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:48)
Show buried residues
Minimal score value
-3.7648
Maximal score value
1.5247
Average score
-1.5714
Total score value
-109.9981
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 -1.2784
2 M A -0.8315
3 R A -2.5311
4 E A -2.6242
5 A A -1.4225
6 D A -1.5682
7 P A -0.9037
8 L A -0.7759
9 Y A -1.1881
10 D A -2.3702
11 R A -2.5432
12 A A 0.0000
13 V A 0.0000
14 Q A -2.4646
15 I A 0.0000
16 V A 0.0000
17 L A 0.0000
18 E A -3.3805
19 S A -2.3665
20 K A -3.7648
21 R A -3.3929
22 A A 0.0000
23 T A -1.2183
24 T A -0.9675
25 S A -0.6289
26 F A -1.5268
27 V A 0.0000
28 Q A -2.0240
29 R A -3.0688
30 R A -3.1721
31 L A -2.1516
32 Q A -2.2090
33 I A -1.3495
34 G A -0.8088
35 Y A -0.2764
36 N A -1.4825
37 R A -1.7307
38 A A 0.0000
39 A A -1.5602
40 N A -2.4002
41 L A 0.0000
42 L A 0.0000
43 E A -3.2206
44 A A -2.1287
45 M A 0.0000
46 E A -2.5825
47 E A -2.7197
48 A A -1.3093
49 G A -0.9483
50 I A 0.0000
51 I A 0.0000
52 S A -2.3051
53 K A -3.4230
54 P A -2.8563
55 N A -2.7258
56 P A -1.4610
57 A A -1.2371
58 G A -2.0899
59 K A -3.4654
60 R A -3.3279
61 E A -2.9404
62 I A -1.4977
63 L A 0.2602
64 V A -0.9432
65 R A -3.1882
66 D A -3.4961
67 G A -1.9143
68 E A -2.0208
69 L A -0.0001
70 F A 1.5247
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 -1.5116 4.4761 View CSV PDB
4.5 -1.61 4.3456 View CSV PDB
5.0 -1.7372 4.1774 View CSV PDB
5.5 -1.8721 3.9931 View CSV PDB
6.0 -1.9906 3.8141 View CSV PDB
6.5 -2.0738 3.6618 View CSV PDB
7.0 -2.1136 3.5507 View CSV PDB
7.5 -2.116 3.4751 View CSV PDB
8.0 -2.0935 3.4216 View CSV PDB
8.5 -2.0539 3.3851 View CSV PDB
9.0 -2.0009 3.3648 View CSV PDB