Project name: 4d6b53294fc42ad

Status: done

Started: 2025-12-26 12:08:07
Chain sequence(s) A: HMNNSGYSIGDIVKHPRFGLGEITSLKDEDDEQLAKANIRFRGGEVKLLYLQYSGIKKMDANL
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[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                                          (00:03:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4d6b53294fc42ad/tmp/folded.pdb                (00:03:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:59)
Show buried residues
Minimal score value
-4.263
Maximal score value
1.0982
Average score
-0.9966
Total score value
-62.7847
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 -0.4476
2 M A 0.4270
3 N A 0.0000
4 N A -1.8343
5 S A -1.0074
6 G A -0.5628
7 Y A -0.1670
8 S A 0.2367
9 I A 0.8875
10 G A -0.2845
11 D A -1.0028
12 I A -1.2249
13 V A 0.0000
14 K A -2.1697
15 H A 0.0000
16 P A -1.5691
17 R A -1.8374
18 F A -1.0974
19 G A -1.0037
20 L A -1.4803
21 G A 0.0000
22 E A -2.3968
23 I A 0.0000
24 T A -0.4107
25 S A -0.2948
26 L A -0.3038
27 K A -2.2549
28 D A -3.0971
29 E A -3.8675
30 D A -4.2630
31 D A -4.1929
32 E A -4.0846
33 Q A -3.7918
34 L A 0.0000
35 A A 0.0000
36 K A -0.4455
37 A A 0.0000
38 N A -0.3194
39 I A 0.0000
40 R A -2.3344
41 F A 0.0000
42 R A -2.6329
43 G A -1.7725
44 G A -1.7495
45 E A -1.6608
46 V A -0.7413
47 K A 0.0330
48 L A 1.0982
49 L A 0.9670
50 Y A 0.4993
51 L A 0.0000
52 Q A -0.2022
53 Y A 0.9795
54 S A -0.0940
55 G A -0.9993
56 I A 0.0000
57 K A -2.6575
58 K A -2.3079
59 M A -1.8842
60 D A -2.1611
61 A A -0.9354
62 N A -1.0352
63 L A 0.6670
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 -0.7899 1.61 View CSV PDB
4.5 -0.8938 1.5488 View CSV PDB
5.0 -1.0194 1.4831 View CSV PDB
5.5 -1.1473 1.4158 View CSV PDB
6.0 -1.2559 1.348 View CSV PDB
6.5 -1.3247 1.2803 View CSV PDB
7.0 -1.3491 1.2423 View CSV PDB
7.5 -1.3445 1.2496 View CSV PDB
8.0 -1.3257 1.2572 View CSV PDB
8.5 -1.2957 1.2885 View CSV PDB
9.0 -1.251 1.3561 View CSV PDB