Project name: 325a7f61b35b721

Status: done

Started: 2025-12-26 07:10:55
Chain sequence(s) A: HMSDIESLLNNGQRSLNLGNPKEALEFYQKVLDQIPNHLEALLKKGNVLGRLGKYEEAIISYDGV
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                                          (00:01:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/325a7f61b35b721/tmp/folded.pdb                (00:01:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:08)
Show buried residues
Minimal score value
-2.8677
Maximal score value
1.6001
Average score
-0.969
Total score value
-62.984
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 -1.4298
2 M A -0.7420
3 S A -1.5877
4 D A -2.4750
5 I A 0.0000
6 E A -2.5797
7 S A -1.8515
8 L A -1.9322
9 L A -1.9916
10 N A -2.1240
11 N A -2.3163
12 G A 0.0000
13 Q A -1.7653
14 R A -2.4098
15 S A 0.0000
16 L A -1.3912
17 N A -1.4041
18 L A 0.1479
19 G A -0.8599
20 N A -1.5518
21 P A -1.9577
22 K A -2.5250
23 E A -2.6604
24 A A 0.0000
25 L A -1.9704
26 E A -2.7830
27 F A -1.6756
28 Y A 0.0000
29 Q A -2.1600
30 K A -2.4138
31 V A 0.0000
32 L A 0.0000
33 D A -2.8677
34 Q A -2.2098
35 I A -0.8131
36 P A -1.0999
37 N A -1.1889
38 H A -0.5441
39 L A 0.4213
40 E A -0.9728
41 A A 0.0000
42 L A 0.0938
43 L A 0.2019
44 K A -0.6612
45 K A -0.6279
46 G A 0.0000
47 N A -0.8950
48 V A 0.0000
49 L A 0.0000
50 G A -1.7134
51 R A -1.9415
52 L A -0.8301
53 G A -1.2418
54 K A -1.6470
55 Y A -0.4927
56 E A -1.6173
57 E A -1.4987
58 A A 0.0000
59 I A 0.6721
60 I A 1.6001
61 S A 0.0000
62 Y A 0.9791
63 D A 0.1770
64 G A 0.6641
65 V A 1.4794
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 -0.5088 3.8023 View CSV PDB
4.5 -0.6334 3.5088 View CSV PDB
5.0 -0.7894 3.1407 View CSV PDB
5.5 -0.9487 2.7516 View CSV PDB
6.0 -1.0858 2.3875 View CSV PDB
6.5 -1.1804 2.0887 View CSV PDB
7.0 -1.2282 1.8664 View CSV PDB
7.5 -1.2434 1.6955 View CSV PDB
8.0 -1.2419 1.5504 View CSV PDB
8.5 -1.2295 1.4238 View CSV PDB
9.0 -1.2043 1.3241 View CSV PDB