Project name: d3b88570b0911c5

Status: done

Started: 2025-12-26 05:04:02
Chain sequence(s) A: HMTDHADAGLVDARPTWKVIDQLLADGWTKTAIARRLGQTSSGLQLSRDQIQARHARTIAALLDEPVPARR
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.         (00:00:02)
[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                                          (00:01:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d3b88570b0911c5/tmp/folded.pdb                (00:01:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:34)
Show buried residues
Minimal score value
-3.5135
Maximal score value
0.0252
Average score
-1.4553
Total score value
-103.3284
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 -0.7102
2 M A -0.0165
3 T A -0.9384
4 D A -2.4549
5 H A -2.2998
6 A A -1.7670
7 D A -2.8024
8 A A -1.6143
9 G A -0.7888
10 L A 0.0252
11 V A -0.4752
12 D A -2.1120
13 A A 0.0000
14 R A -3.3639
15 P A -1.6929
16 T A 0.0000
17 W A -2.5859
18 K A -2.8941
19 V A -1.4949
20 I A 0.0000
21 D A -2.9641
22 Q A -2.4490
23 L A 0.0000
24 L A -1.2713
25 A A -1.4264
26 D A -1.9249
27 G A -1.1302
28 W A 0.0000
29 T A -0.9965
30 K A -1.4878
31 T A -1.4078
32 A A -1.4608
33 I A 0.0000
34 A A 0.0000
35 R A -2.9930
36 R A -2.5578
37 L A -1.7870
38 G A -1.8150
39 Q A -1.9113
40 T A -1.1818
41 S A -1.0464
42 S A -0.9610
43 G A -1.1197
44 L A -1.1516
45 Q A -1.5802
46 L A -1.3619
47 S A -2.3195
48 R A -3.5135
49 D A -3.3424
50 Q A -2.0920
51 I A 0.0000
52 Q A -1.5872
53 A A -1.9282
54 R A -3.0107
55 H A -1.8347
56 A A -1.8000
57 R A -2.6247
58 T A -1.5282
59 I A 0.0000
60 A A -1.0678
61 A A -0.8403
62 L A 0.0000
63 L A -0.4320
64 D A -1.6996
65 E A -1.4116
66 P A -0.7934
67 V A -0.2198
68 P A -0.7363
69 A A -1.2185
70 R A -2.6252
71 R A -2.7313
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 -1.5084 2.3649 View CSV PDB
4.5 -1.6086 2.1763 View CSV PDB
5.0 -1.7233 1.9355 View CSV PDB
5.5 -1.8381 1.6754 View CSV PDB
6.0 -1.9438 1.4213 View CSV PDB
6.5 -2.0369 1.1936 View CSV PDB
7.0 -2.1214 1.0003 View CSV PDB
7.5 -2.2038 0.8321 View CSV PDB
8.0 -2.2839 0.6784 View CSV PDB
8.5 -2.3536 0.5386 View CSV PDB
9.0 -2.3998 0.4238 View CSV PDB