Project name: 33a67c56a70d397

Status: done

Started: 2025-12-26 11:50:06
Chain sequence(s) A: HMDANTSYVTVKVNGKSRFVLGDNFTDVKSVLDAGNITLEPEDSVTPALTTKVDESTVISIS
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.         (00:00:04)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/33a67c56a70d397/tmp/folded.pdb                (00:01:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:48)
Show buried residues
Minimal score value
-3.0043
Maximal score value
1.7557
Average score
-1.0741
Total score value
-66.595
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 -1.0055
2 M A -0.4699
3 D A -1.9548
4 A A -1.2720
5 N A -1.9210
6 T A -1.2854
7 S A -1.2578
8 Y A 0.1021
9 V A 0.0000
10 T A 0.4030
11 V A 0.0000
12 K A -1.4901
13 V A -1.5886
14 N A -2.1527
15 G A -2.1967
16 K A -2.8060
17 S A -1.5653
18 R A -0.7689
19 F A 1.7557
20 V A 0.0000
21 L A 1.0783
22 G A -0.6415
23 D A -2.2977
24 N A -2.4311
25 F A -2.0771
26 T A -1.6780
27 D A -1.8178
28 V A 0.0000
29 K A -1.7927
30 S A -1.9384
31 V A 0.0000
32 L A 0.0000
33 D A -2.4525
34 A A -1.3955
35 G A 0.0000
36 N A -1.7373
37 I A -1.0587
38 T A -0.9461
39 L A -1.4400
40 E A -2.5899
41 P A -2.1145
42 E A -2.7870
43 D A -2.2142
44 S A -1.0247
45 V A -0.2944
46 T A 0.0710
47 P A -0.0234
48 A A -0.2370
49 L A -0.3515
50 T A -0.6937
51 T A -1.2410
52 K A -2.3374
53 V A 0.0000
54 D A -3.0043
55 E A -2.3758
56 S A -1.2611
57 T A -0.8355
58 V A 0.7058
59 I A 0.0000
60 S A -0.5243
61 I A 0.0000
62 S A -1.3621
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 -0.6631 3.026 View CSV PDB
4.5 -0.7912 3.0263 View CSV PDB
5.0 -0.944 3.0271 View CSV PDB
5.5 -1.1007 3.0295 View CSV PDB
6.0 -1.2379 3.036 View CSV PDB
6.5 -1.3373 3.0501 View CSV PDB
7.0 -1.3954 3.0727 View CSV PDB
7.5 -1.4235 3.101 View CSV PDB
8.0 -1.4315 3.1317 View CSV PDB
8.5 -1.4184 3.1632 View CSV PDB
9.0 -1.3796 3.1944 View CSV PDB