Project name: d669910018e1c87

Status: done

Started: 2025-12-26 14:06:41
Chain sequence(s) A: HMGFSGRRVIQEATLMARAVEDAGGVSNLTANELKRVGATAQEAADKMRALGLDVPKGIQSLADAAKNAEG
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/d669910018e1c87/tmp/folded.pdb                (00:02:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:12)
Show buried residues
Minimal score value
-3.4424
Maximal score value
0.7431
Average score
-1.2926
Total score value
-91.7717
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 -0.1449
2 M A 0.6877
3 G A 0.0539
4 F A 0.7431
5 S A -0.3210
6 G A 0.0000
7 R A -2.3839
8 R A -2.6419
9 V A -1.7051
10 I A -1.8296
11 Q A -1.8984
12 E A -1.5632
13 A A 0.0000
14 T A -0.4754
15 L A 0.2731
16 M A -0.5407
17 A A 0.0000
18 R A -2.5438
19 A A -1.5949
20 V A 0.0000
21 E A -3.3902
22 D A -3.2809
23 A A -2.1201
24 G A -2.0758
25 G A -1.7400
26 V A -0.5250
27 S A -0.6051
28 N A -1.5186
29 L A -0.9243
30 T A -1.1899
31 A A -1.5900
32 N A -2.4160
33 E A -2.4608
34 L A -1.8845
35 K A -2.9979
36 R A -2.8450
37 V A 0.0000
38 G A 0.0000
39 A A -1.6348
40 T A -1.2671
41 A A 0.0000
42 Q A -1.6103
43 E A -1.8717
44 A A 0.0000
45 A A 0.0000
46 D A -1.9317
47 K A -1.6541
48 M A -1.3813
49 R A -1.7287
50 A A -0.6790
51 L A 0.1285
52 G A -0.6389
53 L A -0.6732
54 D A -1.9115
55 V A -1.5893
56 P A -1.3518
57 K A -2.1198
58 G A -1.6513
59 I A 0.0000
60 Q A -1.4897
61 S A -1.2350
62 L A 0.0000
63 A A 0.0000
64 D A -2.0944
65 A A -1.7443
66 A A 0.0000
67 K A -3.4424
68 N A -3.1262
69 A A -2.5119
70 E A -3.0516
71 G A -2.0611
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 -1.1513 1.3669 View CSV PDB
4.5 -1.2398 1.3826 View CSV PDB
5.0 -1.3492 1.4195 View CSV PDB
5.5 -1.4614 1.4809 View CSV PDB
6.0 -1.559 1.5466 View CSV PDB
6.5 -1.6296 1.5914 View CSV PDB
7.0 -1.6692 1.6123 View CSV PDB
7.5 -1.6833 1.62 View CSV PDB
8.0 -1.6812 1.6226 View CSV PDB
8.5 -1.6666 1.6234 View CSV PDB
9.0 -1.6372 1.6237 View CSV PDB