Project name: d892b0ed43e3a5a

Status: done

Started: 2025-12-26 14:10:36
Chain sequence(s) A: HMPAAPSLTNRQRNLLRLLHQGLDNKSIAQETGLSVKTVENHLTRLYKQLGVQSRLEAVNYVLRYPQVLGK
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d892b0ed43e3a5a/tmp/folded.pdb                (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:28)
Show buried residues
Minimal score value
-2.8487
Maximal score value
0.4666
Average score
-1.1443
Total score value
-81.2427
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 -0.5418
2 M A 0.4666
3 P A 0.0000
4 A A 0.0474
5 A A -0.0495
6 P A -0.4708
7 S A -0.5689
8 L A 0.0000
9 T A -1.3242
10 N A -2.1526
11 R A -2.2241
12 Q A -1.9778
13 R A -1.9698
14 N A -1.9198
15 L A 0.0000
16 L A 0.0000
17 R A -2.3032
18 L A 0.0000
19 L A 0.0000
20 H A -1.2702
21 Q A -2.0260
22 G A -1.5623
23 L A -1.6556
24 D A -1.8444
25 N A -2.2591
26 K A -2.8485
27 S A -2.1563
28 I A 0.0000
29 A A 0.0000
30 Q A -2.6104
31 E A -2.7422
32 T A -1.6770
33 G A -1.2258
34 L A -0.9113
35 S A -1.1405
36 V A -1.5997
37 K A -2.2863
38 T A -1.4113
39 V A 0.0000
40 E A -2.4211
41 N A -2.3053
42 H A -2.0780
43 L A 0.0000
44 T A -2.1325
45 R A -2.7441
46 L A 0.0000
47 Y A -2.1698
48 K A -2.8487
49 Q A -1.9991
50 L A 0.0000
51 G A -1.6913
52 V A -1.3797
53 Q A -1.7015
54 S A -0.9879
55 R A -0.5541
56 L A 0.4345
57 E A -0.8687
58 A A 0.0000
59 V A -0.3687
60 N A -0.3933
61 Y A -0.3487
62 V A 0.0000
63 L A 0.2995
64 R A -1.1673
65 Y A -0.4396
66 P A -0.8468
67 Q A -1.2982
68 V A 0.0000
69 L A -1.3017
70 G A -1.7363
71 K A -1.9789
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 -1.4014 2.085 View CSV PDB
4.5 -1.4311 2.0913 View CSV PDB
5.0 -1.4662 2.1089 View CSV PDB
5.5 -1.4953 2.15 View CSV PDB
6.0 -1.5042 2.2186 View CSV PDB
6.5 -1.4849 2.292 View CSV PDB
7.0 -1.4402 2.3421 View CSV PDB
7.5 -1.3782 2.3654 View CSV PDB
8.0 -1.3058 2.374 View CSV PDB
8.5 -1.2274 2.3769 View CSV PDB
9.0 -1.146 2.3778 View CSV PDB