Project name: 4c6018d1b38f165

Status: done

Started: 2025-12-26 14:03:02
Chain sequence(s) A: HMTPLHDLTPREFEVLRMLAHGSTAADIAGAMHLSTKTIFNYLSLIRQKLDADSDFKLLHLAAHHGLVD
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 globular. Max 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                                          (00:01:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4c6018d1b38f165/tmp/folded.pdb                (00:01:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:32)
Show buried residues
Minimal score value
-2.9286
Maximal score value
0.8798
Average score
-0.8206
Total score value
-56.6204
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 -0.5077
2 M A 0.0843
3 T A -0.4687
4 P A -1.1304
5 L A 0.0000
6 H A -1.6608
7 D A -2.2303
8 L A 0.0000
9 T A -1.3950
10 P A -1.6632
11 R A -2.3579
12 E A 0.0000
13 F A -1.2744
14 E A -2.2013
15 V A 0.0000
16 L A 0.0000
17 R A -1.3187
18 M A -1.0511
19 L A -0.8850
20 A A 0.0000
21 H A -1.2505
22 G A -1.0136
23 S A -1.0727
24 T A -0.9030
25 A A -0.4925
26 A A -0.9100
27 D A -2.0381
28 I A 0.0000
29 A A 0.0000
30 G A -1.2644
31 A A -0.7541
32 M A -0.9913
33 H A -1.0409
34 L A -0.3728
35 S A -0.6460
36 T A -0.8767
37 K A -1.2896
38 T A -0.5328
39 I A 0.0000
40 F A 0.8798
41 N A -0.3555
42 Y A -0.0435
43 L A 0.0000
44 S A -0.3825
45 L A 0.1369
46 I A 0.0000
47 R A -2.2833
48 Q A -2.2304
49 K A -2.0043
50 L A 0.0000
51 D A -2.9286
52 A A 0.0000
53 D A -2.7965
54 S A -1.6402
55 D A -1.3230
56 F A 0.4821
57 K A -1.1121
58 L A 0.0000
59 L A -0.1903
60 H A -0.6520
61 L A -0.5041
62 A A 0.0000
63 A A -0.9648
64 H A -1.1201
65 H A -0.9339
66 G A -0.9483
67 L A 0.0000
68 V A -0.6269
69 D A -1.5697
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.6018 2.7892 View CSV PDB
4.5 -0.6815 2.5773 View CSV PDB
5.0 -0.7682 2.4135 View CSV PDB
5.5 -0.8424 2.4587 View CSV PDB
6.0 -0.8913 2.5496 View CSV PDB
6.5 -0.9229 2.6853 View CSV PDB
7.0 -0.9565 2.847 View CSV PDB
7.5 -1.0 3.0192 View CSV PDB
8.0 -1.0466 3.1948 View CSV PDB
8.5 -1.0848 3.3706 View CSV PDB
9.0 -1.1048 3.5434 View CSV PDB