Project name: 5a98b5573aeb4db

Status: done

Started: 2025-12-26 14:01:26
Chain sequence(s) A: HMSIPVHETVYRNLRAEILVGSIKPGEVLTLRGLAKRFAVSVMPIREAVRRLTAEGALSISPSGRIF
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                                          (00:02:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5a98b5573aeb4db/tmp/folded.pdb                (00:02:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:59)
Show buried residues
Minimal score value
-3.1023
Maximal score value
1.8459
Average score
-0.5585
Total score value
-37.4202
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 -0.4533
2 M A 0.6497
3 S A 0.4778
4 I A 0.8308
5 P A 0.5261
6 V A 0.8372
7 H A -0.6412
8 E A -0.8783
9 T A -0.7680
10 V A 0.0000
11 Y A 0.0000
12 R A -2.8127
13 N A -2.1862
14 L A 0.0000
15 R A -1.3745
16 A A -0.4946
17 E A -0.5772
18 I A 0.1637
19 L A 1.7154
20 V A 1.8459
21 G A 0.0879
22 S A -0.2923
23 I A 0.0000
24 K A -1.5591
25 P A -1.0334
26 G A -0.4544
27 E A -0.3931
28 V A 1.1756
29 L A 0.0000
30 T A -0.8203
31 L A -1.6400
32 R A -2.5212
33 G A -1.9347
34 L A 0.0000
35 A A 0.0000
36 K A -2.7892
37 R A -2.6279
38 F A -1.0257
39 A A -0.7035
40 V A -0.0168
41 S A -0.0164
42 V A -0.1209
43 M A 0.5960
44 P A 0.0000
45 I A 0.0000
46 R A -2.4697
47 E A -2.0032
48 A A 0.0000
49 V A 0.0000
50 R A -3.1023
51 R A -2.9212
52 L A 0.0000
53 T A -1.2512
54 A A -1.5371
55 E A -1.8467
56 G A -1.3438
57 A A -0.6930
58 L A 0.0000
59 S A 0.2637
60 I A 0.8358
61 S A -0.0934
62 P A -0.4510
63 S A -0.7551
64 G A -0.7384
65 R A -0.9587
66 I A 0.0000
67 F A 0.8739
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 -1.1069 1.8248 View CSV PDB
4.5 -1.1266 1.796 View CSV PDB
5.0 -1.1464 1.7706 View CSV PDB
5.5 -1.1583 1.7621 View CSV PDB
6.0 -1.154 1.7807 View CSV PDB
6.5 -1.1304 1.8253 View CSV PDB
7.0 -1.0929 1.8861 View CSV PDB
7.5 -1.0494 1.9541 View CSV PDB
8.0 -1.0041 2.0244 View CSV PDB
8.5 -0.9584 2.0949 View CSV PDB
9.0 -0.9135 2.1636 View CSV PDB