Project name: e05cbda6c90bd0d

Status: done

Started: 2025-10-03 07:29:46
Chain sequence(s) A: MLKVAIVLLLLATLVSLFSGLFFLVKDQGHGSRVVNSLTVRVVLAAATLVLVAWGFYSGELNSHAPWHF
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[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                                          (00:00:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e05cbda6c90bd0d/tmp/folded.pdb                (00:00:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:40)
Show buried residues
Minimal score value
-2.3635
Maximal score value
3.9293
Average score
1.4461
Total score value
99.7828
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 M A 1.7173
2 L A 2.0314
3 K A 0.5645
4 V A 2.1542
5 A A 2.6229
6 I A 3.6261
7 V A 3.3564
8 L A 3.1375
9 L A 3.8017
10 L A 3.7812
11 L A 3.3972
12 A A 2.8504
13 T A 2.2728
14 L A 2.6899
15 V A 2.5746
16 S A 1.9198
17 L A 3.0160
18 F A 3.7427
19 S A 2.9528
20 G A 2.8423
21 L A 3.9293
22 F A 3.3291
23 F A 2.8518
24 L A 2.7229
25 V A 2.2614
26 K A -0.0759
27 D A -1.6132
28 Q A -1.8581
29 G A -1.9450
30 H A -2.3635
31 G A -1.7123
32 S A -1.8205
33 R A -1.2868
34 V A 1.1004
35 V A 0.8729
36 N A -0.6491
37 S A 0.5096
38 L A 1.8240
39 T A 0.0000
40 V A 1.5063
41 R A 0.3738
42 V A 1.5963
43 V A 2.0904
44 L A 2.1913
45 A A 1.6034
46 A A 1.8710
47 A A 1.8484
48 T A 2.2912
49 L A 2.8656
50 V A 2.8404
51 L A 3.1823
52 V A 3.3609
53 A A 2.7307
54 W A 2.6173
55 G A 2.0698
56 F A 2.7393
57 Y A 2.0133
58 S A 0.6496
59 G A -0.4126
60 E A -1.2143
61 L A 0.7582
62 N A -0.9298
63 S A -1.1451
64 H A -1.4496
65 A A -0.6307
66 P A 0.0169
67 W A 0.9917
68 H A 0.4772
69 F A 1.7509
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 1.9459 6.4012 View CSV PDB
4.5 1.9153 6.4012 View CSV PDB
5.0 1.883 6.4012 View CSV PDB
5.5 1.861 6.4012 View CSV PDB
6.0 1.8593 6.4012 View CSV PDB
6.5 1.8756 6.4012 View CSV PDB
7.0 1.8974 6.4012 View CSV PDB
7.5 1.9163 6.4012 View CSV PDB
8.0 1.9326 6.4012 View CSV PDB
8.5 1.95 6.4012 View CSV PDB
9.0 1.9714 6.4012 View CSV PDB