Project name: b6e10848675dc66

Status: done

Started: 2025-12-26 07:21:21
Chain sequence(s) A: HMTDPANYESERRVGHPEYGDHRVHFFHVDGYTVWGATGRMVVQLLERTTDWRAPEEVDRVVGADAELP
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                                          (00:01:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b6e10848675dc66/tmp/folded.pdb                (00:01:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:27)
Show buried residues
Minimal score value
-3.3243
Maximal score value
0.637
Average score
-0.9382
Total score value
-64.7336
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 -1.3645
2 M A -0.7822
3 T A -1.2900
4 D A -1.5149
5 P A -1.2377
6 A A -0.7728
7 N A -1.1399
8 Y A 0.0000
9 E A -1.1791
10 S A 0.0000
11 E A 0.0000
12 R A -1.4226
13 R A 0.0000
14 V A -0.7226
15 G A -1.4264
16 H A -1.4988
17 P A -1.2439
18 E A -1.6961
19 Y A -0.2751
20 G A -1.1810
21 D A -1.9746
22 H A -1.3381
23 R A -1.1358
24 V A -0.7853
25 H A 0.0000
26 F A 0.0000
27 F A 0.0000
28 H A -0.4838
29 V A -0.6060
30 D A -1.6717
31 G A -0.7055
32 Y A 0.5837
33 T A 0.2550
34 V A 0.3867
35 W A 0.4378
36 G A -0.0142
37 A A -0.1497
38 T A -0.1074
39 G A 0.0000
40 R A -0.9024
41 M A 0.3102
42 V A 0.0000
43 V A 0.0000
44 Q A -1.0492
45 L A 0.0273
46 L A 0.0000
47 E A -2.2891
48 R A -2.4471
49 T A -1.2636
50 T A -1.6951
51 D A -2.6917
52 W A 0.0000
53 R A -3.0667
54 A A -1.8991
55 P A -2.3386
56 E A -3.1698
57 E A -3.3243
58 V A -2.2137
59 D A -2.6127
60 R A -1.2726
61 V A 0.6370
62 V A -0.0319
63 G A -0.8872
64 A A -1.3876
65 D A -2.1426
66 A A -1.2360
67 E A -1.7221
68 L A -0.0024
69 P A -0.0061
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 -0.3788 2.4883 View CSV PDB
4.5 -0.5072 2.4195 View CSV PDB
5.0 -0.6629 2.3265 View CSV PDB
5.5 -0.8266 2.2248 View CSV PDB
6.0 -0.983 2.1302 View CSV PDB
6.5 -1.1247 2.0584 View CSV PDB
7.0 -1.25 2.0177 View CSV PDB
7.5 -1.3605 2.0004 View CSV PDB
8.0 -1.458 1.9942 View CSV PDB
8.5 -1.5386 1.9922 View CSV PDB
9.0 -1.5947 1.9916 View CSV PDB