Project name: 3b5267aaaf991b4

Status: done

Started: 2026-04-26 14:33:32
Chain sequence(s) A: RVRQYRNPHTGEVIETRGGNHRTYREWKARWGPEAVESWATLL
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                                          (00:01:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3b5267aaaf991b4/tmp/folded.pdb                (00:01:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:31)
Show buried residues
Minimal score value
-3.6115
Maximal score value
1.2754
Average score
-1.4211
Total score value
-61.1064
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 R A -1.7136
2 V A -1.1667
3 R A -1.1510
4 Q A -0.9748
5 Y A 0.0000
6 R A -2.4376
7 N A 0.0000
8 P A -1.5182
9 H A -1.7213
10 T A -1.4679
11 G A -1.7988
12 E A -1.9358
13 V A -0.7227
14 I A -1.0072
15 E A -1.8712
16 T A 0.0000
17 R A -2.8426
18 G A -2.7249
19 G A -2.5935
20 N A -2.8472
21 H A -3.0783
22 R A -3.2130
23 T A -2.2331
24 Y A 0.0000
25 R A -3.6115
26 E A -2.4949
27 W A 0.0000
28 K A -2.4145
29 A A -1.6489
30 R A -2.1541
31 W A -1.1084
32 G A -1.5623
33 P A -2.0027
34 E A -2.1941
35 A A -1.3637
36 V A 0.0000
37 E A -1.7381
38 S A -1.1735
39 W A -0.9772
40 A A -0.3544
41 T A 0.2554
42 L A 1.1805
43 L A 1.2754
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 -1.7234 1.0064 View CSV PDB
4.5 -1.7891 0.9813 View CSV PDB
5.0 -1.8808 0.9379 View CSV PDB
5.5 -1.9816 0.8815 View CSV PDB
6.0 -2.073 0.8216 View CSV PDB
6.5 -2.1408 0.7673 View CSV PDB
7.0 -2.1781 0.7277 View CSV PDB
7.5 -2.1896 0.7064 View CSV PDB
8.0 -2.1864 0.6977 View CSV PDB
8.5 -2.1771 0.6947 View CSV PDB
9.0 -2.1658 0.6937 View CSV PDB