Project name: 1dbcabb8481ba0

Status: done

Started: 2025-12-26 14:07:32
Chain sequence(s) A: HMSVAVPNVTGDSEDDAVSALEKEGFKPNKTYAYDDNVEEGKVISQTPSAGDKAKTGDTITIVISQ
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.         (00:00:03)
[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                                          (00:01:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1dbcabb8481ba0/tmp/folded.pdb                 (00:01:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:29)
Show buried residues
Minimal score value
-3.6861
Maximal score value
0.73
Average score
-1.3718
Total score value
-90.5374
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 -0.8481
2 M A 0.0576
3 S A -1.0117
4 V A -0.8861
5 A A -1.4939
6 V A 0.0000
7 P A -1.4169
8 N A -1.6967
9 V A 0.0000
10 T A -0.8185
11 G A -1.4458
12 D A -2.2242
13 S A -2.4373
14 E A -2.3801
15 D A -2.9051
16 D A -3.0902
17 A A 0.0000
18 V A -2.3191
19 S A -2.3148
20 A A -2.3482
21 L A 0.0000
22 E A -3.6861
23 K A -3.2875
24 E A -2.8449
25 G A -2.7447
26 F A 0.0000
27 K A -3.0600
28 P A 0.0000
29 N A -1.5482
30 K A -1.2389
31 T A -0.0975
32 Y A 0.7300
33 A A 0.5577
34 Y A 0.0778
35 D A -1.5944
36 D A -2.9713
37 N A -2.5216
38 V A -2.3684
39 E A -3.5936
40 E A -3.4602
41 G A -2.3159
42 K A -2.4792
43 V A 0.0000
44 I A -0.3548
45 S A -0.1860
46 Q A 0.0000
47 T A -0.4081
48 P A -1.0758
49 S A -1.2105
50 A A -1.4047
51 G A -1.5842
52 D A -2.3548
53 K A -2.4685
54 A A 0.0000
55 K A -2.0079
56 T A -1.9062
57 G A -2.1162
58 D A -1.6654
59 T A -1.4734
60 I A 0.0000
61 T A -0.9106
62 I A 0.0000
63 V A 0.2822
64 I A 0.0000
65 S A 0.0000
66 Q A -1.6665
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 -0.9838 1.4194 View CSV PDB
4.5 -1.1139 1.3285 View CSV PDB
5.0 -1.268 1.2186 View CSV PDB
5.5 -1.4195 1.1024 View CSV PDB
6.0 -1.5423 0.9893 View CSV PDB
6.5 -1.6198 0.8877 View CSV PDB
7.0 -1.6533 0.8009 View CSV PDB
7.5 -1.6559 0.8258 View CSV PDB
8.0 -1.6395 0.8979 View CSV PDB
8.5 -1.6061 0.9751 View CSV PDB
9.0 -1.5506 1.0552 View CSV PDB