Project name: 35r

Status: done

Started: 2026-05-10 14:05:30
Chain sequence(s) A: GADAEKLEALFADFKAAVLAEDYDTAKAKHHDLVSYMNQLIAEGKTDVVLAFEQKHHAELVALLDKLPKS
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                                          (00:01:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c760724eb7bd9f1/tmp/folded.pdb                (00:01:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:05)
Show buried residues
Minimal score value
-3.0337
Maximal score value
0.9378
Average score
-1.3193
Total score value
-92.3517
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 G A -1.1622
2 A A -1.3995
3 D A -1.5641
4 A A -1.8319
5 E A -2.8441
6 K A -2.5276
7 L A 0.0000
8 E A -2.0344
9 A A -1.5692
10 L A -1.6775
11 F A 0.0000
12 A A -1.1112
13 D A -1.8125
14 F A 0.0000
15 K A -1.4155
16 A A -0.8860
17 A A 0.0000
18 V A 0.0000
19 L A -0.3052
20 A A -0.9210
21 E A -2.3426
22 D A -2.1033
23 Y A -1.3826
24 D A -2.4331
25 T A -2.0188
26 A A 0.0000
27 K A -2.4099
28 A A -2.0716
29 K A -2.3226
30 H A -2.1796
31 H A -2.1591
32 D A -2.5334
33 L A 0.0000
34 V A -0.8121
35 S A -1.3493
36 Y A -1.1769
37 M A -1.0441
38 N A -1.7505
39 Q A -1.8709
40 L A 0.0000
41 I A -0.6836
42 A A -1.2677
43 E A -2.3655
44 G A -1.8904
45 K A -1.9157
46 T A -1.1254
47 D A -1.4469
48 V A -0.7717
49 V A 0.0000
50 L A -0.1108
51 A A -0.9776
52 F A 0.0000
53 E A -2.4630
54 Q A -2.4590
55 K A -3.0337
56 H A -2.3627
57 H A -2.1258
58 A A -1.3690
59 E A -1.7193
60 L A -0.6157
61 V A 0.9378
62 A A -0.1600
63 L A 0.0000
64 L A 0.3263
65 D A -1.6528
66 K A -2.0880
67 L A -1.2538
68 P A -1.5485
69 K A -2.1008
70 S A -1.0861
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 -0.8785 1.3791 View CSV PDB
4.5 -1.0188 1.2606 View CSV PDB
5.0 -1.1849 1.1192 View CSV PDB
5.5 -1.3463 0.9826 View CSV PDB
6.0 -1.4791 0.8551 View CSV PDB
6.5 -1.5717 0.7311 View CSV PDB
7.0 -1.6202 0.621 View CSV PDB
7.5 -1.63 0.5323 View CSV PDB
8.0 -1.6121 0.4602 View CSV PDB
8.5 -1.57 0.4027 View CSV PDB
9.0 -1.4997 0.4741 View CSV PDB