Project name: d9723382a3cc1b

Status: done

Started: 2025-12-26 04:58:23
Chain sequence(s) A: HMLYLYWEIYSDIKKDILTNHYRAGKPLPTQEVLARTYHTSRLTIKKALRMLQDEGLIYTKQGSGSFVRAQ
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[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                                          (00:02:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d9723382a3cc1b/tmp/folded.pdb                 (00:02:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:44)
Show buried residues
Minimal score value
-3.3522
Maximal score value
2.4194
Average score
-1.0659
Total score value
-75.677
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 0.3627
2 M A 1.9607
3 L A 2.4194
4 Y A 2.2658
5 L A 1.4549
6 Y A 0.7208
7 W A 1.0053
8 E A -0.5945
9 I A 0.0000
10 Y A -1.0463
11 S A -1.3251
12 D A -2.0427
13 I A 0.0000
14 K A -1.6471
15 K A -2.2152
16 D A -2.0180
17 I A 0.0000
18 L A -0.1576
19 T A -1.0854
20 N A -2.2117
21 H A -2.0881
22 Y A -2.1138
23 R A -3.0232
24 A A -2.1772
25 G A -1.9709
26 K A -2.5289
27 P A -1.5813
28 L A 0.0000
29 P A -0.2754
30 T A -0.7648
31 Q A -1.6270
32 E A -1.7914
33 V A -0.4685
34 L A 0.0000
35 A A -1.9057
36 R A -2.3762
37 T A -1.0215
38 Y A -0.9115
39 H A -1.6479
40 T A -1.0284
41 S A -1.3993
42 R A -2.4137
43 L A -0.3629
44 T A 0.0000
45 I A 0.0000
46 K A -2.7604
47 K A -2.1620
48 A A 0.0000
49 L A 0.0000
50 R A -3.3522
51 M A -2.1038
52 L A 0.0000
53 Q A -2.3211
54 D A -2.9788
55 E A -2.5738
56 G A -1.8617
57 L A -0.8952
58 I A 0.0000
59 Y A -0.9387
60 T A -1.4027
61 K A -2.3801
62 Q A -2.2855
63 G A -1.5998
64 S A -1.3956
65 G A -1.2105
66 S A 0.0000
67 F A -1.1627
68 V A 0.0000
69 R A -1.7060
70 A A -1.4869
71 Q A -1.4679
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 -1.5049 3.1729 View CSV PDB
4.5 -1.5554 3.0805 View CSV PDB
5.0 -1.6131 2.932 View CSV PDB
5.5 -1.6564 2.8153 View CSV PDB
6.0 -1.6605 2.7692 View CSV PDB
6.5 -1.619 2.7779 View CSV PDB
7.0 -1.5499 2.8488 View CSV PDB
7.5 -1.4724 2.9063 View CSV PDB
8.0 -1.3929 2.9534 View CSV PDB
8.5 -1.3105 2.9948 View CSV PDB
9.0 -1.2233 3.0304 View CSV PDB