Project name: 3774fd9db8b1d84

Status: done

Started: 2025-12-26 14:14:27
Chain sequence(s) A: HMTMHQAELYLRNEENPTSLYVRIEGKRRRLFINRSTGLIGIIAIGNRNRGYRFSNWESIEKIYYPT
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:04)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3774fd9db8b1d84/tmp/folded.pdb                (00:02:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:02)
Show buried residues
Minimal score value
-3.9254
Maximal score value
1.5149
Average score
-1.0603
Total score value
-71.0414
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 -0.4616
2 M A 0.6043
3 T A 0.2139
4 M A 0.3620
5 H A -0.4328
6 Q A -0.7895
7 A A 0.0000
8 E A 0.0000
9 L A 0.0345
10 Y A -0.5179
11 L A 0.0000
12 R A -1.8412
13 N A -2.3930
14 E A -3.3502
15 E A -3.1968
16 N A -2.1139
17 P A -1.3201
18 T A -1.1009
19 S A -0.0254
20 L A 0.0000
21 Y A -0.2290
22 V A 0.0000
23 R A -3.4678
24 I A 0.0000
25 E A -3.2041
26 G A -3.0771
27 K A -3.9254
28 R A -3.8023
29 R A -2.0237
30 R A -1.3197
31 L A 0.0000
32 F A -0.4334
33 I A 0.0000
34 N A -0.9821
35 R A -1.4113
36 S A -0.6953
37 T A -0.5061
38 G A -0.6542
39 L A -0.4186
40 I A 0.0000
41 G A 0.0000
42 I A -0.1793
43 I A -0.9920
44 A A -0.1795
45 I A 0.9680
46 G A -0.5346
47 N A -2.0093
48 R A -3.1644
49 N A -3.2159
50 R A -2.6501
51 G A -1.1247
52 Y A 0.1279
53 R A -1.2358
54 F A 0.0000
55 S A -1.2460
56 N A -2.0464
57 W A -1.6082
58 E A -2.3280
59 S A -2.1420
60 I A -2.2768
61 E A -3.0284
62 K A -2.1542
63 I A -0.4404
64 Y A 0.6202
65 Y A 1.5149
66 P A 0.5485
67 T A 0.2138
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 -1.2526 3.0198 View CSV PDB
4.5 -1.3 3.0198 View CSV PDB
5.0 -1.3715 3.0198 View CSV PDB
5.5 -1.4529 3.0198 View CSV PDB
6.0 -1.5259 3.0198 View CSV PDB
6.5 -1.5736 3.0198 View CSV PDB
7.0 -1.5861 3.0198 View CSV PDB
7.5 -1.5682 3.0197 View CSV PDB
8.0 -1.5335 3.0196 View CSV PDB
8.5 -1.4919 3.019 View CSV PDB
9.0 -1.4484 3.0171 View CSV PDB