Project name: 36d318fb5d4f006

Status: done

Started: 2025-12-26 11:53:19
Chain sequence(s) A: HMSEFNYIVRIEGKDIDGTKKVVPALSAMKGIGMNMAHMIISSLKLNPQLYFGALNDDQIAKIMA
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                                          (00:01:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/36d318fb5d4f006/tmp/folded.pdb                (00:01:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:28)
Show buried residues
Minimal score value
-3.3782
Maximal score value
1.0024
Average score
-0.8619
Total score value
-56.0225
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 -0.7900
2 M A 0.1862
3 S A -0.7399
4 E A -1.3656
5 F A 0.5699
6 N A -0.2928
7 Y A 1.0024
8 I A 0.3316
9 V A 0.0000
10 R A -3.2004
11 I A 0.0000
12 E A -2.9052
13 G A -2.5816
14 K A -3.1141
15 D A -2.6951
16 I A 0.0000
17 D A -1.6062
18 G A 0.0000
19 T A -0.3839
20 K A -1.7197
21 K A -1.7217
22 V A 0.0000
23 V A 0.0000
24 P A -0.5725
25 A A 0.0000
26 L A 0.0000
27 S A -0.3824
28 A A -0.3442
29 M A 0.0000
30 K A -1.9985
31 G A -1.1998
32 I A -0.6129
33 G A -0.4417
34 M A 0.1651
35 N A -0.6804
36 M A 0.1575
37 A A 0.0000
38 H A -0.3367
39 M A 0.4636
40 I A 0.0666
41 I A 0.0000
42 S A -0.6647
43 S A -0.3325
44 L A -0.7467
45 K A -1.6887
46 L A -1.3908
47 N A -1.8545
48 P A -1.5540
49 Q A -1.6726
50 L A -0.6811
51 Y A -0.2451
52 F A 0.0000
53 G A 0.0000
54 A A -0.3663
55 L A 0.0000
56 N A -2.7162
57 D A -3.3419
58 D A -3.3782
59 Q A -2.3006
60 I A -1.7082
61 A A -1.8120
62 K A -2.0780
63 I A 0.0000
64 M A -0.4650
65 A A -0.2830
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 -0.7288 2.9162 View CSV PDB
4.5 -0.8024 2.7525 View CSV PDB
5.0 -0.8818 2.545 View CSV PDB
5.5 -0.9533 2.3278 View CSV PDB
6.0 -1.0027 2.1346 View CSV PDB
6.5 -1.0197 1.9978 View CSV PDB
7.0 -1.0075 1.9263 View CSV PDB
7.5 -0.9769 1.8975 View CSV PDB
8.0 -0.9341 1.8875 View CSV PDB
8.5 -0.8784 1.8838 View CSV PDB
9.0 -0.8068 1.8814 View CSV PDB