Project name: 013

Status: done

Started: 2026-10-21 11:36:02
Settings
Chain sequence(s) HLTTIELSLLEQLRKLDEEENRVEKIKRWKTVAVARLAGKVQFYQNMHGK input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
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                                          (00:01:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/17ccaf35512ead/tmp/folded.pdb                 (00:01:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:43)
Show buried residues
Minimal score value
-5.3085
Maximal score value
2.1953
Average score
-1.1526
Total score value
-57.6303
Download the table (csv)

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 H A -0.6892
2 L A 0.6834
3 T A 0.8342
4 T A 1.2132
5 I A 2.1953
6 E A 0.9069
7 L A 1.5395
8 S A 0.9110
9 L A 0.9794
10 L A 0.0920
11 E A -1.8237
12 Q A -1.8498
13 L A -1.2125
14 R A -3.8092
15 K A -4.0221
16 L A -2.9605
17 D A -4.5851
18 E A -5.3085
19 E A -4.8118
20 E A -4.8293
21 N A -4.6944
22 R A -4.2364
23 V A -2.7350
24 E A -3.6265
25 K A -3.1422
26 I A -1.7441
27 K A -3.0179
28 R A -2.3482
29 W A -0.3934
30 K A -1.6744
31 T A -0.4763
32 V A 0.7270
33 A A 0.4982
34 V A 1.4744
35 A A 0.7014
36 R A -0.6914
37 L A 1.3981
38 A A 0.9172
39 G A -0.2350
40 K A -0.0722
41 V A 1.1552
42 Q A -0.4970
43 F A 0.9657
44 Y A 0.7586
45 Q A -1.4307
46 N A -1.5960
47 M A -0.5400
48 H A -1.7999
49 G A -2.2047
50 K A -2.5236
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.

pH
Average A3D Score
Max A3D Score
4.0 -1.4242 3.4736 View CSV PDB
4.5 -1.5552 3.3761 View CSV PDB
5.0 -1.731 3.24 View CSV PDB
5.5 -1.9053 3.0881 View CSV PDB
6.0 -2.0235 2.9438 View CSV PDB
6.5 -2.0482 2.9641 View CSV PDB
7.0 -1.9815 3.1126 View CSV PDB
7.5 -1.8571 3.2612 View CSV PDB
8.0 -1.7072 3.4014 View CSV PDB
8.5 -1.5468 3.5355 View CSV PDB
9.0 -1.3799 3.6643 View CSV PDB