Project name: cd626b32463569e

Status: done

Started: 2025-12-26 14:05:22
Chain sequence(s) A: HMQSLDDKKKYADILYLTKNYNLAITKMQELLSAGLEKPYMYRIMAYSQYETKEYTNAKANIELFFTKE
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                                          (00:03:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cd626b32463569e/tmp/folded.pdb                (00:03:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:50)
Show buried residues
Minimal score value
-3.1095
Maximal score value
1.3062
Average score
-0.9449
Total score value
-65.1956
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 -0.8397
2 M A -0.0917
3 Q A -1.6886
4 S A -1.7529
5 L A -1.6315
6 D A -3.0708
7 D A -3.1095
8 K A -2.7468
9 K A -2.4878
10 K A -2.4492
11 Y A -0.6503
12 A A 0.0000
13 D A -0.4604
14 I A 0.9025
15 L A 0.0000
16 Y A 0.2653
17 L A 1.3062
18 T A -0.0998
19 K A -1.7981
20 N A -1.7678
21 Y A -1.1558
22 N A -1.6264
23 L A -0.6699
24 A A 0.0000
25 I A -0.6878
26 T A -1.0240
27 K A -1.4597
28 M A 0.0000
29 Q A -2.0328
30 E A -2.4318
31 L A 0.0000
32 L A -1.6006
33 S A -1.3443
34 A A -0.8924
35 G A -1.1904
36 L A -1.4869
37 E A -2.1484
38 K A -2.2244
39 P A -1.4485
40 Y A -0.9104
41 M A 0.0000
42 Y A 0.0000
43 R A -1.4529
44 I A 0.0000
45 M A 0.0000
46 A A 0.0000
47 Y A 0.2739
48 S A 0.0000
49 Q A 0.0000
50 Y A -0.2621
51 E A -1.4850
52 T A -1.3451
53 K A -1.7083
54 E A -1.1935
55 Y A -0.0820
56 T A -0.6710
57 N A -1.2385
58 A A 0.0000
59 K A -1.7319
60 A A -1.1517
61 N A -0.7961
62 I A -0.8741
63 E A -1.5256
64 L A -0.4426
65 F A 0.0000
66 F A 0.4841
67 T A -0.3278
68 K A -1.4656
69 E A -1.6944
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 -0.8884 3.0842 View CSV PDB
4.5 -0.991 2.9378 View CSV PDB
5.0 -1.1158 2.7083 View CSV PDB
5.5 -1.2349 2.4374 View CSV PDB
6.0 -1.3148 2.181 View CSV PDB
6.5 -1.3308 1.9919 View CSV PDB
7.0 -1.2847 1.9054 View CSV PDB
7.5 -1.1979 1.9136 View CSV PDB
8.0 -1.0899 1.9761 View CSV PDB
8.5 -0.9689 2.0836 View CSV PDB
9.0 -0.8363 2.2174 View CSV PDB