Project name: 60746a33028b62c

Status: done

Started: 2025-12-26 11:52:54
Chain sequence(s) A: HMISSQEIVIQVNGKVRAKLEVPADISKDDMEKLALENDNVQRFLNEVTVRKVIVIPGKLVNIVA
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 globular. Max score is recommended for pH analysis.  (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/60746a33028b62c/tmp/folded.pdb                (00:00:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:10)
Show buried residues
Minimal score value
-3.8227
Maximal score value
1.7231
Average score
-1.233
Total score value
-80.142
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 0.0483
2 M A 1.4692
3 I A 1.7231
4 S A 0.2553
5 S A -1.0086
6 Q A -2.1892
7 E A -3.3842
8 I A 0.0000
9 V A -1.2849
10 I A 0.0000
11 Q A -0.6927
12 V A 0.0000
13 N A -1.3998
14 G A -1.4101
15 K A -1.7217
16 V A -0.3068
17 R A -1.2766
18 A A -1.0926
19 K A -2.1734
20 L A -1.9284
21 E A -2.9803
22 V A 0.0000
23 P A -0.9802
24 A A -1.3576
25 D A -1.6806
26 I A -1.6165
27 S A -2.5534
28 K A -3.0693
29 D A -3.8227
30 D A -3.5419
31 M A 0.0000
32 E A -2.6720
33 K A -3.3828
34 L A -1.7873
35 A A 0.0000
36 L A -1.6179
37 E A -2.6861
38 N A -2.5817
39 D A -2.9913
40 N A -2.1840
41 V A 0.0000
42 Q A -2.9206
43 R A -2.9861
44 F A -1.1476
45 L A -0.9240
46 N A -2.1400
47 E A -1.9019
48 V A 0.1451
49 T A -0.2616
50 V A -0.3652
51 R A -1.8792
52 K A -1.7348
53 V A -0.1784
54 I A 0.5603
55 V A -0.1786
56 I A 0.3454
57 P A -1.0594
58 G A -1.8571
59 K A -1.7762
60 L A -0.6166
61 V A 0.0000
62 N A -0.3018
63 I A 0.0000
64 V A -0.6177
65 A A -0.4673
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 -1.1227 2.3701 View CSV PDB
4.5 -1.2583 2.3078 View CSV PDB
5.0 -1.4227 2.249 View CSV PDB
5.5 -1.5866 2.2107 View CSV PDB
6.0 -1.7161 2.1967 View CSV PDB
6.5 -1.7875 2.1841 View CSV PDB
7.0 -1.8003 2.1478 View CSV PDB
7.5 -1.7719 2.0882 View CSV PDB
8.0 -1.7187 2.0196 View CSV PDB
8.5 -1.6451 2.1388 View CSV PDB
9.0 -1.5487 2.3599 View CSV PDB