Project name: 4abaa999cf1b018

Status: done

Started: 2025-02-24 08:32:39
Chain sequence(s) A: HGEGTFTSDLSLQMEEEAVQLFIEWLMNGGPSSGAPPPS
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.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4abaa999cf1b018/tmp/folded.pdb                (00:00:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:16)
Show buried residues
Minimal score value
-2.7888
Maximal score value
1.5389
Average score
-0.4768
Total score value
-18.5955
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 -1.6168
2 G A -1.9042
3 E A -2.1479
4 G A -0.8121
5 T A 0.0198
6 F A 1.3383
7 T A 0.1266
8 S A -0.4285
9 D A -0.5574
10 L A 0.0602
11 S A -0.3619
12 L A -0.7302
13 Q A -1.8668
14 M A -1.1366
15 E A -2.5923
16 E A -2.7888
17 E A -2.4957
18 A A -0.7205
19 V A 0.0483
20 Q A -0.6937
21 L A 0.9469
22 F A 1.5389
23 I A 1.5214
24 E A 0.0045
25 W A 0.5159
26 L A 0.9805
27 M A 0.7900
28 N A -0.8140
29 G A -0.6104
30 G A 0.0000
31 P A -0.6360
32 S A -0.6944
33 S A -0.7057
34 G A -0.8984
35 A A -0.6890
36 P A -0.5957
37 P A -0.0977
38 P A 0.1905
39 S A -0.0826
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 1.3169 4.6051 View CSV PDB
4.5 1.1783 4.4889 View CSV PDB
5.0 0.9791 4.3094 View CSV PDB
5.5 0.7495 4.1204 View CSV PDB
6.0 0.523 4.0841 View CSV PDB
6.5 0.33 4.0527 View CSV PDB
7.0 0.1933 4.0315 View CSV PDB
7.5 0.1102 4.021 View CSV PDB
8.0 0.0593 4.0169 View CSV PDB
8.5 0.0247 4.0155 View CSV PDB
9.0 0.0019 4.015 View CSV PDB