Project name: 3ab4aee7227598f

Status: done

Started: 2025-12-26 11:50:44
Chain sequence(s) A: HMSDEVITGRVRARLVGSSTVKSLNFNIETYDGVVYLMGIARSAEELKRAAEEASVVGGVKQVVSYVRIRD
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 globular. Max 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                                          (00:02:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3ab4aee7227598f/tmp/folded.pdb                (00:02:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:15)
Show buried residues
Minimal score value
-3.3125
Maximal score value
1.187
Average score
-0.7863
Total score value
-55.8284
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 -1.1188
2 M A -0.6119
3 S A -0.8243
4 D A -1.4823
5 E A -1.8643
6 V A -0.6598
7 I A 0.0000
8 T A -1.5281
9 G A -1.7565
10 R A -2.0827
11 V A 0.0000
12 R A -1.1171
13 A A -0.8539
14 R A -1.0300
15 L A 0.0000
16 V A 0.9817
17 G A -0.2261
18 S A -0.4525
19 S A -0.3451
20 T A -0.6225
21 V A 0.0000
22 K A -0.5992
23 S A 0.0000
24 L A 1.1870
25 N A -0.1254
26 F A 0.0000
27 N A -0.8668
28 I A 0.0000
29 E A -1.5626
30 T A -0.6919
31 Y A -0.1274
32 D A -1.4673
33 G A 0.0000
34 V A -0.7805
35 V A 0.0000
36 Y A 0.2801
37 L A 0.0000
38 M A 0.0093
39 G A -0.2042
40 I A -0.7190
41 A A 0.0000
42 R A -3.1057
43 S A -2.3759
44 A A -1.9453
45 E A -2.7498
46 E A 0.0000
47 L A -1.9893
48 K A -2.8454
49 R A -2.3546
50 A A 0.0000
51 A A -1.2232
52 E A -1.2359
53 E A -1.0081
54 A A 0.0000
55 S A -0.2529
56 V A 1.0138
57 V A 0.0000
58 G A -0.4372
59 G A -1.1900
60 V A -0.9147
61 K A -2.1444
62 Q A -1.8444
63 V A -0.3190
64 V A 0.7230
65 S A 0.5697
66 Y A 1.1585
67 V A 0.0320
68 R A -1.8327
69 I A -1.9195
70 R A -3.3125
71 D A -3.0628
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 -1.2101 1.1803 View CSV PDB
4.5 -1.2922 1.1834 View CSV PDB
5.0 -1.3886 1.1924 View CSV PDB
5.5 -1.4815 1.2158 View CSV PDB
6.0 -1.5525 1.2633 View CSV PDB
6.5 -1.5893 1.3351 View CSV PDB
7.0 -1.5949 1.4212 View CSV PDB
7.5 -1.5818 1.5133 View CSV PDB
8.0 -1.5592 1.6072 View CSV PDB
8.5 -1.5285 1.7012 View CSV PDB
9.0 -1.4888 1.7939 View CSV PDB