Project name: 1bcbffbf6429f73

Status: done

Started: 2025-12-26 11:58:34
Chain sequence(s) A: HMTDELATGEMREGFYEQLQDILFQTEFLDPAEPKNIMKKIRHLFQKRDLTVQEIHLLRGILTSLNRKINH
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                                          (00:01:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1bcbffbf6429f73/tmp/folded.pdb                (00:01:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:45)
Show buried residues
Minimal score value
-3.7708
Maximal score value
1.8294
Average score
-1.4076
Total score value
-99.943
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 -0.5766
2 M A 0.0978
3 T A -0.4908
4 D A -1.3755
5 E A -1.9096
6 L A -0.7933
7 A A 0.0000
8 T A -1.2137
9 G A -1.6588
10 E A -2.5408
11 M A -1.5283
12 R A -2.3448
13 E A -2.5892
14 G A -2.1480
15 F A 0.0000
16 Y A 0.0000
17 E A -2.8784
18 Q A -2.1308
19 L A -1.2069
20 Q A -1.6286
21 D A -2.3769
22 I A 0.0000
23 L A -0.6513
24 F A -0.7884
25 Q A -1.1330
26 T A -0.5718
27 E A -1.2642
28 F A 0.7631
29 L A 0.0000
30 D A -2.4237
31 P A -1.6968
32 A A -1.6902
33 E A -2.9723
34 P A -2.3687
35 K A -3.5321
36 N A -3.0378
37 I A -1.9330
38 M A 0.0000
39 K A -3.3287
40 K A -2.9661
41 I A -1.5142
42 R A -1.9864
43 H A -2.5104
44 L A -1.2495
45 F A -1.6734
46 Q A -3.1736
47 K A -3.4090
48 R A -3.7708
49 D A -3.3589
50 L A 0.0000
51 T A -1.6479
52 V A -1.2378
53 Q A -1.8453
54 E A -1.7798
55 I A 0.0000
56 H A -0.9648
57 L A 0.6291
58 L A 0.3914
59 R A -0.3275
60 G A 0.4263
61 I A 1.8294
62 L A 0.0000
63 T A -0.0665
64 S A -0.2544
65 L A -0.3721
66 N A -1.5611
67 R A -2.6730
68 K A -2.6543
69 I A -1.5322
70 N A -2.4568
71 H A -2.3113
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 -1.3131 4.5737 View CSV PDB
4.5 -1.4372 4.3996 View CSV PDB
5.0 -1.5817 4.153 View CSV PDB
5.5 -1.7161 3.8512 View CSV PDB
6.0 -1.8137 3.5292 View CSV PDB
6.5 -1.859 3.2208 View CSV PDB
7.0 -1.8552 2.9604 View CSV PDB
7.5 -1.8191 2.7689 View CSV PDB
8.0 -1.7643 2.6363 View CSV PDB
8.5 -1.6939 2.5469 View CSV PDB
9.0 -1.6055 2.4954 View CSV PDB