Project name: e27e9c643db4881

Status: done

Started: 2025-12-26 07:15:18
Chain sequence(s) A: HMVAQFDENFSKIRAKEFVEEILVKKLKIKHIIIGYDHRFGKDREASVEDLKKFGLNYMFTVEEIAAQ
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e27e9c643db4881/tmp/folded.pdb                (00:02:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:54)
Show buried residues
Minimal score value
-4.4744
Maximal score value
1.7175
Average score
-1.4482
Total score value
-98.4794
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 -0.3156
2 M A 0.7614
3 V A 1.7175
4 A A 0.8451
5 Q A -0.1797
6 F A 0.8655
7 D A -1.2358
8 E A -2.6049
9 N A -2.4674
10 F A -1.3411
11 S A -2.3387
12 K A -3.5743
13 I A -2.7965
14 R A -3.9792
15 A A 0.0000
16 K A -3.4027
17 E A -3.5626
18 F A -2.4235
19 V A 0.0000
20 E A -3.0755
21 E A -3.6745
22 I A -2.2504
23 L A 0.0000
24 V A -2.1319
25 K A -3.3401
26 K A -3.0406
27 L A -1.7653
28 K A -2.7702
29 I A -1.3765
30 K A -1.7147
31 H A -1.0796
32 I A -0.0370
33 I A 1.2547
34 I A 0.3182
35 G A -0.1515
36 Y A -0.4622
37 D A -2.1201
38 H A -2.8896
39 R A -3.8271
40 F A -2.7526
41 G A -3.5085
42 K A -4.2370
43 D A -4.0785
44 R A -4.4744
45 E A -3.2942
46 A A 0.0000
47 S A -2.4501
48 V A 0.0000
49 E A -3.0171
50 D A -2.6360
51 L A 0.0000
52 K A -2.4466
53 K A -2.2138
54 F A -1.2055
55 G A 0.0000
56 L A 0.6785
57 N A -0.5164
58 Y A -0.2305
59 M A 0.8273
60 F A 0.0000
61 T A -0.5216
62 V A -0.8927
63 E A -0.9012
64 E A -0.7713
65 I A 1.2274
66 A A 0.2827
67 A A -0.2881
68 Q A -0.8928
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 -1.8228 3.8578 View CSV PDB
4.5 -1.9664 3.7392 View CSV PDB
5.0 -2.132 3.5954 View CSV PDB
5.5 -2.2755 3.4419 View CSV PDB
6.0 -2.3509 3.2945 View CSV PDB
6.5 -2.3314 3.1691 View CSV PDB
7.0 -2.2322 3.0757 View CSV PDB
7.5 -2.0889 3.011 View CSV PDB
8.0 -1.9253 2.9688 View CSV PDB
8.5 -1.7494 2.9458 View CSV PDB
9.0 -1.5631 2.9361 View CSV PDB