Project name: f3e858b15cac95

Status: done

Started: 2025-12-26 13:58:53
Chain sequence(s) A: HMPVMVAAEKLKIEEKLNKEVTEFFKKSKNWDIQLEARKKITYEDLLSDKLLIIAAIRAGIPYSLFHL
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                                          (00:07:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f3e858b15cac95/tmp/folded.pdb                 (00:07:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:45)
Show buried residues
Minimal score value
-4.4448
Maximal score value
2.2856
Average score
-0.9358
Total score value
-63.6313
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 -0.1249
2 M A 1.5213
3 P A 1.5693
4 V A 2.2856
5 M A 1.9151
6 V A 1.5000
7 A A 0.7470
8 A A 0.1088
9 E A -1.6911
10 K A -1.9586
11 L A -1.0976
12 K A -2.4314
13 I A -2.0718
14 E A -3.2126
15 E A -3.0037
16 K A -2.5112
17 L A -1.8628
18 N A -3.0846
19 K A -3.5690
20 E A -2.9236
21 V A 0.0000
22 T A 0.0000
23 E A -3.7639
24 F A 0.0000
25 F A 0.0000
26 K A -4.4448
27 K A -3.5905
28 S A -2.8174
29 K A -3.4259
30 N A -3.0163
31 W A -2.4705
32 D A -2.6335
33 I A -1.3584
34 Q A -2.3386
35 L A 0.0000
36 E A -3.5705
37 A A -2.4684
38 R A -3.8341
39 K A -3.8772
40 K A -3.7847
41 I A 0.0000
42 T A -2.1944
43 Y A -1.4653
44 E A -1.8313
45 D A -1.6563
46 L A 0.0000
47 L A 0.1370
48 S A -0.7025
49 D A -0.7742
50 K A -0.6917
51 L A 1.3214
52 L A 0.0000
53 I A 1.2205
54 I A 1.5610
55 A A 0.0000
56 A A 0.0000
57 I A 1.7695
58 R A -0.9347
59 A A -0.8398
60 G A 0.1404
61 I A 1.1099
62 P A 0.9260
63 Y A 1.7400
64 S A 0.8518
65 L A 0.0000
66 F A 2.2406
67 H A 0.7163
68 L A 1.0150
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 -1.1896 3.6199 View CSV PDB
4.5 -1.2985 3.6283 View CSV PDB
5.0 -1.4381 3.6525 View CSV PDB
5.5 -1.5709 3.7119 View CSV PDB
6.0 -1.6514 3.8188 View CSV PDB
6.5 -1.6441 3.9445 View CSV PDB
7.0 -1.5476 4.0379 View CSV PDB
7.5 -1.3912 4.0843 View CSV PDB
8.0 -1.2047 4.1018 View CSV PDB
8.5 -1.003 4.107 View CSV PDB
9.0 -0.7918 4.1064 View CSV PDB