Project name: 23bc5a502498ecc

Status: done

Started: 2025-12-26 05:00:33
Chain sequence(s) A: HMGGGALYGSIKSDLSASDTSIIEAYFAQDGAPTPKAGDVFIVTTIVNEKTYEQSAYGYNGTQWVAMT
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                                          (00:00:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/23bc5a502498ecc/tmp/folded.pdb                (00:00:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:39)
Show buried residues
Minimal score value
-2.7412
Maximal score value
1.5785
Average score
-0.5052
Total score value
-34.3567
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 -0.6694
2 M A 0.1249
3 G A -0.5428
4 G A -0.4114
5 G A -0.3162
6 A A 0.3754
7 L A 1.5785
8 Y A 0.9859
9 G A 0.5907
10 S A 0.7989
11 I A 1.3106
12 K A 0.2710
13 S A -0.4152
14 D A -0.9008
15 L A 0.5220
16 S A -0.1909
17 A A -0.3526
18 S A -0.4920
19 D A -0.1411
20 T A -0.6021
21 S A -0.7243
22 I A -0.3088
23 I A 0.0000
24 E A -1.7097
25 A A -0.7662
26 Y A -0.5388
27 F A -0.8092
28 A A -1.2016
29 Q A -2.1785
30 D A -2.4972
31 G A -1.6219
32 A A -1.0239
33 P A -0.6819
34 T A -0.4301
35 P A -1.0114
36 K A -1.8458
37 A A -1.6600
38 G A -0.9816
39 D A 0.0000
40 V A 0.7167
41 F A 0.0000
42 I A 0.6577
43 V A 0.0000
44 T A -0.1488
45 T A 0.0000
46 I A -0.4125
47 V A -0.7696
48 N A -2.0854
49 E A -2.7412
50 K A -2.4471
51 T A -1.0186
52 Y A -0.3327
53 E A -1.7511
54 Q A -1.4932
55 S A -0.8203
56 A A 0.3314
57 Y A 0.7489
58 G A 0.1528
59 Y A -0.9237
60 N A -1.8287
61 G A -1.7847
62 T A -1.2562
63 Q A -1.4735
64 W A -0.4166
65 V A 0.7486
66 A A 0.8860
67 M A 1.1342
68 T A 0.4384
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 0.0558 2.2448 View CSV PDB
4.5 -0.0173 2.2448 View CSV PDB
5.0 -0.1072 2.2448 View CSV PDB
5.5 -0.2008 2.2448 View CSV PDB
6.0 -0.2841 2.2448 View CSV PDB
6.5 -0.3461 2.2448 View CSV PDB
7.0 -0.3812 2.2448 View CSV PDB
7.5 -0.3926 2.2448 View CSV PDB
8.0 -0.3873 2.2448 View CSV PDB
8.5 -0.3681 2.2447 View CSV PDB
9.0 -0.3368 2.2445 View CSV PDB