Project name: 900a9fcc351a109

Status: done

Started: 2025-12-26 13:59:19
Chain sequence(s) A: HMRAADQLTRREKAVLVLIAEGLTSTQIAQRMHLSPGTIGSHRRNLMAKLDLHSSAEVTRFALEHGLLS
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                                          (00:02:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/900a9fcc351a109/tmp/folded.pdb                (00:02:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:56)
Show buried residues
Minimal score value
-3.1102
Maximal score value
0.1797
Average score
-1.1954
Total score value
-82.4846
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 -0.9581
2 M A -0.6950
3 R A -2.1297
4 A A -1.4982
5 A A 0.0000
6 D A -2.0320
7 Q A -2.1704
8 L A 0.0000
9 T A -2.0071
10 R A -3.0045
11 R A -2.6452
12 E A 0.0000
13 K A -1.6675
14 A A -1.0504
15 V A 0.0000
16 L A 0.0000
17 V A 0.1141
18 L A -0.6954
19 I A 0.0000
20 A A -0.9096
21 E A -1.8122
22 G A -1.2968
23 L A -0.9702
24 T A -0.6693
25 S A -1.0417
26 T A -1.2248
27 Q A -2.0280
28 I A 0.0000
29 A A 0.0000
30 Q A -2.6971
31 R A -2.7763
32 M A -1.7742
33 H A -1.8325
34 L A -0.8335
35 S A -0.6790
36 P A -0.9804
37 G A -0.7504
38 T A -0.4857
39 I A 0.0000
40 G A -1.3571
41 S A -1.5568
42 H A -1.9674
43 R A -2.2350
44 R A -3.1102
45 N A -2.9009
46 L A 0.0000
47 M A -2.3080
48 A A -2.2436
49 K A -2.4071
50 L A -1.6880
51 D A -2.4584
52 L A 0.0000
53 H A -1.7850
54 S A -1.2475
55 S A -1.2192
56 A A -1.1079
57 E A -1.6422
58 V A 0.0000
59 T A -1.2430
60 R A -2.0543
61 F A -1.0769
62 A A 0.0000
63 L A -0.0720
64 E A -1.7172
65 H A -1.4131
66 G A -0.6088
67 L A 0.1797
68 L A -0.0156
69 S A -0.0280
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 -1.6963 0.5662 View CSV PDB
4.5 -1.7396 0.5694 View CSV PDB
5.0 -1.7961 0.5767 View CSV PDB
5.5 -1.855 0.5906 View CSV PDB
6.0 -1.9017 0.6135 View CSV PDB
6.5 -1.9256 0.6441 View CSV PDB
7.0 -1.9311 0.6722 View CSV PDB
7.5 -1.9303 0.6892 View CSV PDB
8.0 -1.9291 0.6966 View CSV PDB
8.5 -1.9265 0.6992 View CSV PDB
9.0 -1.92 0.7001 View CSV PDB