Project name: 9c1f5b36897335a

Status: done

Started: 2025-12-26 07:14:41
Chain sequence(s) A: HMRAPRTLDYSTFMSQVTTGAVKRVEMDGLDIFWEESQGDSYRTVQPIFGDPKLVDTLIDRKIPFEQHK
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9c1f5b36897335a/tmp/folded.pdb                (00:01:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:47)
Show buried residues
Minimal score value
-3.1749
Maximal score value
3.1056
Average score
-0.9038
Total score value
-62.36
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 -0.9702
2 M A -0.3257
3 R A -1.9833
4 A A -1.3625
5 P A -1.5001
6 R A -2.2902
7 T A -1.1355
8 L A -0.8984
9 D A -1.4408
10 Y A -0.5054
11 S A -0.6562
12 T A -0.5788
13 F A 0.0000
14 M A -0.2505
15 S A -0.2458
16 Q A -0.5002
17 V A 0.0000
18 T A -0.6394
19 T A -0.4848
20 G A -1.2122
21 A A -0.9915
22 V A 0.0000
23 K A -2.5934
24 R A -2.0542
25 V A 0.0000
26 E A -1.9278
27 M A -1.8845
28 D A -2.4738
29 G A -1.4657
30 L A 0.6491
31 D A -0.2605
32 I A 0.0000
33 F A -0.3402
34 W A 0.0000
35 E A -1.5840
36 E A 0.0000
37 S A -1.7890
38 Q A -2.0155
39 G A -1.7889
40 D A -2.0886
41 S A -1.7396
42 Y A -1.2498
43 R A -0.9811
44 T A 0.0000
45 V A 1.1438
46 Q A 0.9617
47 P A 1.7773
48 I A 3.1056
49 F A 2.7176
50 G A 1.0704
51 D A -0.2093
52 P A -1.1244
53 K A -2.2730
54 L A 0.0000
55 V A -0.4434
56 D A -2.1779
57 T A -1.6470
58 L A 0.0000
59 I A -0.3734
60 D A -2.2691
61 R A -2.4421
62 K A -2.5464
63 I A 0.0000
64 P A -1.2585
65 F A -1.1048
66 E A -2.7493
67 Q A -3.1749
68 H A -3.1104
69 K A -2.6735
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 -0.7148 5.8642 View CSV PDB
4.5 -0.8119 5.8501 View CSV PDB
5.0 -0.9233 5.8354 View CSV PDB
5.5 -1.0316 5.8207 View CSV PDB
6.0 -1.1187 5.8059 View CSV PDB
6.5 -1.1745 5.7913 View CSV PDB
7.0 -1.2037 5.7769 View CSV PDB
7.5 -1.218 5.7634 View CSV PDB
8.0 -1.2218 5.7522 View CSV PDB
8.5 -1.2126 5.7447 View CSV PDB
9.0 -1.1858 5.741 View CSV PDB