Project name: d6e1c2fbcc4ce3b

Status: done

Started: 2025-12-26 14:00:34
Chain sequence(s) A: HMDPGAASLTDREKEILRYLAKGVSATDELAELLFISQKTVKNHLASIFQKLAVSDRTQAAIEAIRLGLAE
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 globular. Max 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                                          (00:02:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d6e1c2fbcc4ce3b/tmp/folded.pdb                (00:02:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:07)
Show buried residues
Minimal score value
-3.2795
Maximal score value
1.775
Average score
-0.8497
Total score value
-60.3258
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 -0.6245
2 M A 0.3658
3 D A -0.3035
4 P A -0.3685
5 G A -0.4356
6 A A 0.0000
7 A A -0.0660
8 S A -0.5278
9 L A 0.0000
10 T A -1.5255
11 D A -2.6786
12 R A -2.4063
13 E A 0.0000
14 K A -2.0322
15 E A -2.0391
16 I A 0.0000
17 L A 0.0000
18 R A -1.8835
19 Y A -1.3190
20 L A 0.0000
21 A A -0.9540
22 K A -2.0225
23 G A -1.2909
24 V A -0.8060
25 S A -0.9096
26 A A -1.1596
27 T A -2.2903
28 D A -3.2795
29 E A -2.5870
30 L A 0.0000
31 A A 0.0000
32 E A -1.8427
33 L A -0.1357
34 L A 0.0000
35 F A 1.4244
36 I A 0.2886
37 S A -1.4517
38 Q A -2.9589
39 K A -3.1583
40 T A -1.8009
41 V A 0.0000
42 K A -3.0120
43 N A -2.5233
44 H A -1.8578
45 L A 0.0000
46 A A -1.2376
47 S A -0.9897
48 I A 0.0000
49 F A -0.7527
50 Q A -1.1699
51 K A -0.8872
52 L A -0.5080
53 A A -0.5109
54 V A -0.3719
55 S A -0.8338
56 D A -1.2929
57 R A -0.9260
58 T A -0.5155
59 Q A -0.2467
60 A A 0.0000
61 A A 0.1640
62 I A 1.7750
63 E A 0.4535
64 A A 0.0000
65 I A 0.7298
66 R A -0.2961
67 L A 0.0834
68 G A -0.7200
69 L A -0.8460
70 A A -1.2109
71 E A -2.0437
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 -0.6954 4.1706 View CSV PDB
4.5 -0.7766 4.0727 View CSV PDB
5.0 -0.8722 3.9177 View CSV PDB
5.5 -0.9654 3.7293 View CSV PDB
6.0 -1.0366 3.5378 View CSV PDB
6.5 -1.0732 3.3734 View CSV PDB
7.0 -1.0759 3.2629 View CSV PDB
7.5 -1.0548 3.2082 View CSV PDB
8.0 -1.0184 3.1869 View CSV PDB
8.5 -0.9677 3.1796 View CSV PDB
9.0 -0.903 3.1773 View CSV PDB