Project name: 3814f02742283e

Status: done

Started: 2025-12-26 12:05:25
Chain sequence(s) A: HMSPLLGTERRELLLSILGRAGVIRLDTAAEELGVSVMTVRRDLTDLEAEGLVRRVRGGAVAP
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                                          (00:02:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3814f02742283e/tmp/folded.pdb                 (00:02:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:20)
Show buried residues
Minimal score value
-3.2084
Maximal score value
0.9181
Average score
-0.9983
Total score value
-62.8949
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 -0.5724
2 M A 0.4001
3 S A 0.2132
4 P A 0.2809
5 L A 0.6069
6 L A 0.9181
7 G A -0.5696
8 T A -0.8665
9 E A -1.5609
10 R A -0.9151
11 R A -1.7496
12 E A -2.1774
13 L A -0.9234
14 L A 0.0000
15 L A -0.4978
16 S A -0.9132
17 I A 0.0000
18 L A 0.0000
19 G A -1.1530
20 R A -2.0206
21 A A -1.0384
22 G A -0.7329
23 V A -0.1688
24 I A 0.0000
25 R A -2.2260
26 L A 0.0000
27 D A -2.7830
28 T A -2.3868
29 A A 0.0000
30 A A 0.0000
31 E A -3.0763
32 E A -2.8847
33 L A -1.2217
34 G A -1.2086
35 V A -0.4800
36 S A -0.3149
37 V A -0.3732
38 M A 0.1133
39 T A -0.3998
40 V A 0.0000
41 R A -2.2813
42 R A -2.7247
43 D A 0.0000
44 L A 0.0000
45 T A -2.7411
46 D A -3.2084
47 L A 0.0000
48 E A -2.8553
49 A A -2.1246
50 E A -2.5485
51 G A -1.9366
52 L A -0.8427
53 V A 0.0000
54 R A -1.9888
55 R A -1.8090
56 V A -1.2296
57 R A -2.1448
58 G A -2.0866
59 G A 0.0000
60 A A 0.0000
61 V A -0.2961
62 A A -0.4259
63 P A -0.9688
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 -0.8127 1.968 View CSV PDB
4.5 -0.9195 1.9076 View CSV PDB
5.0 -1.0574 1.8955 View CSV PDB
5.5 -1.2071 1.9141 View CSV PDB
6.0 -1.3493 1.9466 View CSV PDB
6.5 -1.4682 1.9835 View CSV PDB
7.0 -1.5561 2.0099 View CSV PDB
7.5 -1.6175 2.0227 View CSV PDB
8.0 -1.662 2.0275 View CSV PDB
8.5 -1.6944 2.0292 View CSV PDB
9.0 -1.7147 2.0297 View CSV PDB