Project name: 8bcd36aa8f57a85

Status: done

Started: 2025-12-26 11:51:34
Chain sequence(s) A: HMYIDKVGTLISGVVQQVDKGNVIVNLGRGEGIMPIKEQIPREKFRQGDRIRAFIVDVQKVTRGPQIILSR
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.         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8bcd36aa8f57a85/tmp/folded.pdb                (00:02:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:54)
Show buried residues
Minimal score value
-3.0565
Maximal score value
1.3545
Average score
-1.0016
Total score value
-71.112
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 -0.7259
2 M A -0.0134
3 Y A 0.0000
4 I A -0.3302
5 D A -1.4477
6 K A -0.3689
7 V A 0.6949
8 G A 0.4269
9 T A 0.7518
10 L A 0.9669
11 I A 0.3632
12 S A -0.8052
13 G A -1.3149
14 V A -1.6044
15 V A 0.0000
16 Q A -2.0050
17 Q A -2.0233
18 V A -1.6032
19 D A -2.4607
20 K A -2.3135
21 G A -1.3219
22 N A -0.8453
23 V A 0.0000
24 I A -0.7309
25 V A 0.0000
26 N A -1.8967
27 L A -1.3865
28 G A -1.7827
29 R A -2.4279
30 G A -2.1372
31 E A -2.4831
32 G A 0.0000
33 I A 0.0070
34 M A 0.0000
35 P A 0.0000
36 I A 0.5763
37 K A -1.1234
38 E A -0.6261
39 Q A -1.0084
40 I A -0.6123
41 P A -1.3112
42 R A -2.4802
43 E A -2.2638
44 K A -2.6806
45 F A -2.4456
46 R A -3.0565
47 Q A -2.5772
48 G A -1.9395
49 D A -2.2503
50 R A -2.5887
51 I A -1.7480
52 R A -1.7748
53 A A 0.0000
54 F A 1.3545
55 I A 0.0000
56 V A 0.9954
57 D A -0.2961
58 V A 0.0000
59 Q A -1.6195
60 K A -2.2934
61 V A -0.9832
62 T A -1.1124
63 R A -2.0629
64 G A -1.5955
65 P A -1.8660
66 Q A -1.7666
67 I A 0.0000
68 I A 0.0957
69 L A 0.0000
70 S A -0.1459
71 R A -1.0880
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 -1.1591 2.4403 View CSV PDB
4.5 -1.2141 2.4168 View CSV PDB
5.0 -1.2762 2.387 View CSV PDB
5.5 -1.3327 2.3561 View CSV PDB
6.0 -1.3706 2.3289 View CSV PDB
6.5 -1.3811 2.308 View CSV PDB
7.0 -1.3655 2.2933 View CSV PDB
7.5 -1.3322 2.2841 View CSV PDB
8.0 -1.2879 2.2787 View CSV PDB
8.5 -1.2338 2.2768 View CSV PDB
9.0 -1.1685 2.3196 View CSV PDB