Project name: 4259684328665f9

Status: done

Started: 2025-12-26 14:05:48
Chain sequence(s) A: HMHRPYGGVVPQGMTQAQYTELEKALPQLSAGSNMQDYNMKLYDATQNIADKYNVIITTNVGVFKPH
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                                          (00:02:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4259684328665f9/tmp/folded.pdb                (00:02:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:02)
Show buried residues
Minimal score value
-2.3495
Maximal score value
1.5049
Average score
-0.7542
Total score value
-50.529
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 -0.7549
2 M A -0.2527
3 H A -1.1760
4 R A -1.1689
5 P A 0.0000
6 Y A 0.1031
7 G A -0.3286
8 G A 0.2948
9 V A 1.3016
10 V A 0.6654
11 P A 0.0000
12 Q A -0.8044
13 G A -0.5761
14 M A 0.0000
15 T A -0.9044
16 Q A -1.0190
17 A A -0.7602
18 Q A 0.0000
19 Y A 0.0000
20 T A -1.3421
21 E A -1.7651
22 L A 0.0000
23 E A -1.8014
24 K A -2.2964
25 A A -1.7094
26 L A 0.0000
27 P A -1.3863
28 Q A -1.4321
29 L A -0.7346
30 S A -0.7126
31 A A -0.3710
32 G A -0.7115
33 S A -1.2828
34 N A -1.9850
35 M A -1.1701
36 Q A -2.1086
37 D A -2.3495
38 Y A 0.0000
39 N A -1.4021
40 M A -1.0734
41 K A -1.9174
42 L A 0.0000
43 Y A -0.8019
44 D A -2.1208
45 A A -1.7397
46 T A 0.0000
47 Q A -1.6560
48 N A -2.3440
49 I A 0.0000
50 A A 0.0000
51 D A -2.2997
52 K A -2.3116
53 Y A -0.7975
54 N A -1.8019
55 V A -0.4971
56 I A 0.5356
57 I A 0.0000
58 T A 0.2286
59 T A 0.2002
60 N A -0.4494
61 V A 0.9621
62 G A 0.9910
63 V A 1.5049
64 F A 0.1920
65 K A -1.3793
66 P A -1.9509
67 H A -2.0619
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 -0.7532 1.2255 View CSV PDB
4.5 -0.7919 1.2379 View CSV PDB
5.0 -0.831 1.2697 View CSV PDB
5.5 -0.8557 1.333 View CSV PDB
6.0 -0.8561 1.4264 View CSV PDB
6.5 -0.8303 1.5369 View CSV PDB
7.0 -0.7864 1.6544 View CSV PDB
7.5 -0.7366 1.774 View CSV PDB
8.0 -0.6864 1.8938 View CSV PDB
8.5 -0.6344 2.0115 View CSV PDB
9.0 -0.5765 2.1229 View CSV PDB