Project name: 27853c996a6e733

Status: done

Started: 2025-12-26 14:10:09
Chain sequence(s) A: HMKYSRAQVMAKITAQLTTRELHWNYAHAMGKRMFKKERLEWLDDDQLYKLMQALQVDQNRR
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 partially or entirely disordered. Average 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                                          (00:02:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/27853c996a6e733/tmp/folded.pdb                (00:02:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:27)
Show buried residues
Minimal score value
-3.7916
Maximal score value
0.0
Average score
-1.3483
Total score value
-83.595
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 -1.2581
2 M A -1.4805
3 K A -1.8459
4 Y A -1.3787
5 S A -1.0720
6 R A -1.9437
7 A A -0.8894
8 Q A -1.5078
9 V A 0.0000
10 M A -0.6419
11 A A -0.7002
12 K A -1.1406
13 I A 0.0000
14 T A -0.3212
15 A A -0.4453
16 Q A 0.0000
17 L A 0.0000
18 T A -0.9352
19 T A -0.7262
20 R A -1.2406
21 E A -1.9437
22 L A -0.9833
23 H A -1.3221
24 W A -0.7421
25 N A -1.4647
26 Y A -0.3396
27 A A 0.0000
28 H A -2.0611
29 A A -1.7600
30 M A -1.2925
31 G A 0.0000
32 K A -3.5008
33 R A -2.8876
34 M A -1.3665
35 F A -1.8572
36 K A -3.1018
37 K A -3.0461
38 E A -3.7916
39 R A -2.8568
40 L A 0.0000
41 E A -2.3225
42 W A -1.1163
43 L A 0.0000
44 D A -2.5973
45 D A -3.0677
46 D A -3.1668
47 Q A -2.1891
48 L A 0.0000
49 Y A -2.2762
50 K A -2.2213
51 L A 0.0000
52 M A 0.0000
53 Q A -0.9964
54 A A -0.3638
55 L A 0.0000
56 Q A -0.9199
57 V A -0.1021
58 D A 0.0000
59 Q A -1.8359
60 N A -2.4631
61 R A -3.0972
62 R A -3.0146
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.678 1.5518 View CSV PDB
4.5 -1.7539 1.251 View CSV PDB
5.0 -1.8442 0.8787 View CSV PDB
5.5 -1.9278 0.4909 View CSV PDB
6.0 -1.9829 0.1861 View CSV PDB
6.5 -1.9994 0.2616 View CSV PDB
7.0 -1.9802 0.3419 View CSV PDB
7.5 -1.9346 0.423 View CSV PDB
8.0 -1.872 0.504 View CSV PDB
8.5 -1.7962 0.5848 View CSV PDB
9.0 -1.706 0.6647 View CSV PDB