Project name: 98cf5bc0b7a5f21

Status: done

Started: 2025-12-26 05:04:28
Chain sequence(s) A: HMARPLTAAELKLLPRLATHMSLQKIADELVIGRETAKSQATSIYRKLGVSSRSAAVAEARRIGLLWD
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                                          (00:01:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/98cf5bc0b7a5f21/tmp/folded.pdb                (00:01:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:19)
Show buried residues
Minimal score value
-3.5404
Maximal score value
0.8678
Average score
-0.9463
Total score value
-64.347
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 -1.2224
2 M A -1.1295
3 A A -1.4597
4 R A -2.2366
5 P A -0.9483
6 L A -0.3291
7 T A -0.2841
8 A A -0.0858
9 A A -0.2709
10 E A 0.0000
11 L A 0.0771
12 K A -1.3565
13 L A 0.0000
14 L A 0.0000
15 P A -0.2518
16 R A -1.1340
17 L A 0.0000
18 A A -0.7259
19 T A -0.6125
20 H A -1.1783
21 M A -0.9810
22 S A -1.3852
23 L A -2.2483
24 Q A -2.7981
25 K A -2.9381
26 I A 0.0000
27 A A 0.0000
28 D A -2.4433
29 E A -1.7126
30 L A -0.5269
31 V A 0.8678
32 I A 0.2651
33 G A -1.5040
34 R A -3.5404
35 E A -3.3903
36 T A -2.0092
37 A A 0.0000
38 K A -3.0727
39 S A -1.8874
40 Q A -1.5911
41 A A 0.0000
42 T A -1.1534
43 S A -1.2599
44 I A 0.0000
45 Y A -1.0119
46 R A -2.1906
47 K A -1.6952
48 L A 0.0000
49 G A -1.1928
50 V A -0.5697
51 S A -0.6448
52 S A -0.5690
53 R A -0.5307
54 S A -0.3615
55 A A -0.3739
56 A A 0.0000
57 V A -0.5437
58 A A -0.8993
59 E A -1.1252
60 A A 0.0000
61 R A -1.9632
62 R A -2.0723
63 I A -0.4844
64 G A -0.4986
65 L A 0.4713
66 L A -0.1081
67 W A -0.1157
68 D A -1.4104
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 -1.3929 2.6938 View CSV PDB
4.5 -1.4471 2.5521 View CSV PDB
5.0 -1.5077 2.3693 View CSV PDB
5.5 -1.5582 2.1673 View CSV PDB
6.0 -1.581 1.9584 View CSV PDB
6.5 -1.569 1.7473 View CSV PDB
7.0 -1.5338 1.536 View CSV PDB
7.5 -1.4909 1.3257 View CSV PDB
8.0 -1.4459 1.1368 View CSV PDB
8.5 -1.398 1.2927 View CSV PDB
9.0 -1.3442 1.5329 View CSV PDB