Project name: d1ba1c5db69ae0c

Status: done

Started: 2025-12-26 14:06:54
Chain sequence(s) A: HMASAQTVALQGMLGSKALLIVGGGAPRAVAPGETHQGVKVISTSGDQAVVLVDGRRVTLRVGEAPASVG
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                                          (00:01:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d1ba1c5db69ae0c/tmp/folded.pdb                (00:01:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:31)
Show buried residues
Minimal score value
-3.3521
Maximal score value
1.0799
Average score
-0.9788
Total score value
-68.5184
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 -0.4936
2 M A 0.4967
3 A A 0.0310
4 S A -0.2692
5 A A -0.3991
6 Q A -1.1627
7 T A -0.6414
8 V A 0.0000
9 A A -1.0615
10 L A 0.0000
11 Q A -2.0317
12 G A -1.0935
13 M A -0.2342
14 L A 1.0799
15 G A 0.0548
16 S A -0.3278
17 K A -0.5074
18 A A 0.0000
19 L A -0.2859
20 L A 0.0000
21 I A -0.7671
22 V A 0.0000
23 G A -1.0292
24 G A -0.8328
25 G A -0.8400
26 A A -0.6270
27 P A -1.1060
28 R A -1.6315
29 A A -0.7851
30 V A 0.0000
31 A A -0.8960
32 P A -0.8455
33 G A -1.1581
34 E A -1.7887
35 T A -1.4433
36 H A -1.5969
37 Q A -1.6838
38 G A -1.7725
39 V A 0.0000
40 K A -1.6323
41 V A 0.0000
42 I A -0.1676
43 S A -0.2916
44 T A -1.0052
45 S A -1.3941
46 G A -1.8805
47 D A -2.9711
48 Q A -2.6797
49 A A 0.0000
50 V A -0.2666
51 V A 0.0000
52 L A -1.4983
53 V A 0.0000
54 D A -3.0383
55 G A -2.6035
56 R A -3.3309
57 R A -2.7301
58 V A -1.1258
59 T A -0.8398
60 L A 0.0000
61 R A -3.3521
62 V A -2.3913
63 G A -2.2492
64 E A -2.7645
65 A A -1.4178
66 P A -1.1851
67 A A -0.7182
68 S A -0.5201
69 V A 0.0000
70 G A -0.8156
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 -0.7117 1.2518 View CSV PDB
4.5 -0.7506 1.2039 View CSV PDB
5.0 -0.8011 1.1229 View CSV PDB
5.5 -0.8542 1.0568 View CSV PDB
6.0 -0.9015 1.0737 View CSV PDB
6.5 -0.9376 1.1067 View CSV PDB
7.0 -0.9626 1.1547 View CSV PDB
7.5 -0.9794 1.2109 View CSV PDB
8.0 -0.9914 1.2704 View CSV PDB
8.5 -0.9995 1.331 View CSV PDB
9.0 -1.002 1.3915 View CSV PDB