Project name: 33d58b5e2fad17

Status: done

Started: 2025-12-26 14:15:56
Chain sequence(s) A: HMVKELSPREVTILNWIKNGKTNWEVGQILGVTERTVRFHLASIFSKLDVTSRSQAVATAMDHG
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                                          (00:02:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/33d58b5e2fad17/tmp/folded.pdb                 (00:02:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:55)
Show buried residues
Minimal score value
-2.8488
Maximal score value
0.4704
Average score
-0.9168
Total score value
-58.6728
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 -1.7766
2 M A -1.7647
3 V A -1.6287
4 K A -2.7858
5 E A -2.7117
6 L A 0.0000
7 S A -1.1327
8 P A -1.0171
9 R A -1.3241
10 E A 0.0000
11 V A -0.3720
12 T A -0.6384
13 I A 0.0000
14 L A 0.0000
15 N A -1.9959
16 W A -1.3045
17 I A 0.0000
18 K A -2.8488
19 N A -2.5922
20 G A -1.9872
21 K A -1.3085
22 T A -0.7803
23 N A -1.0524
24 W A -0.2118
25 E A -0.3882
26 V A 0.0000
27 G A 0.0000
28 Q A -0.7628
29 I A 0.4704
30 L A 0.1277
31 G A -0.3773
32 V A -0.1895
33 T A -1.3032
34 E A -1.9737
35 R A -2.3399
36 T A -0.9902
37 V A 0.0000
38 R A -1.8381
39 F A 0.3436
40 H A -0.2550
41 L A 0.0000
42 A A 0.0327
43 S A -0.1877
44 I A 0.0000
45 F A -0.4915
46 S A -0.8796
47 K A -1.4283
48 L A 0.0000
49 D A -1.8993
50 V A -1.0846
51 T A -0.6956
52 S A -0.9025
53 R A -1.3763
54 S A -1.2324
55 Q A -1.1941
56 A A 0.0000
57 V A -1.1460
58 A A -0.8259
59 T A -0.9235
60 A A -0.8835
61 M A -0.4057
62 D A -1.6215
63 H A -1.6177
64 G A -1.2002
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 -0.7959 1.9455 View CSV PDB
4.5 -0.8336 1.8479 View CSV PDB
5.0 -0.885 1.716 View CSV PDB
5.5 -0.9408 1.5733 View CSV PDB
6.0 -0.9901 1.5071 View CSV PDB
6.5 -1.0205 1.4973 View CSV PDB
7.0 -1.027 1.4989 View CSV PDB
7.5 -1.0162 1.508 View CSV PDB
8.0 -0.9966 1.5204 View CSV PDB
8.5 -0.9725 1.5339 View CSV PDB
9.0 -0.9437 1.5477 View CSV PDB