Project name: 15ba2021e4b2a23

Status: done

Started: 2025-12-26 11:54:51
Chain sequence(s) A: HMSRVAHTYKKGDWILILSQHLDPKLQLHPGPFKVLSYNSGSGTLYIQRKHYVEPINIRNVRPFYGPKK
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 partially or entirely disordered. Average 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                                          (00:02:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/15ba2021e4b2a23/tmp/folded.pdb                (00:02:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:08)
Show buried residues
Minimal score value
-2.7905
Maximal score value
1.0647
Average score
-0.7099
Total score value
-48.9836
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 -0.7905
2 M A 0.2023
3 S A -0.3618
4 R A -1.2051
5 V A 0.8999
6 A A 0.0821
7 H A -0.3875
8 T A -0.4397
9 Y A 0.0000
10 K A -2.7905
11 K A -2.5746
12 G A -1.7032
13 D A -0.9432
14 W A 0.0858
15 I A 0.0000
16 L A 0.0473
17 I A 0.0000
18 L A -0.9423
19 S A -1.2806
20 Q A -1.9062
21 H A -1.8368
22 L A -1.6645
23 D A -2.1402
24 P A -1.8299
25 K A -2.0009
26 L A -1.3794
27 Q A -1.3082
28 L A 0.2094
29 H A -0.3899
30 P A -0.2265
31 G A -0.0054
32 P A -0.1104
33 F A 0.0000
34 K A -0.7657
35 V A 0.0000
36 L A -0.6181
37 S A -1.1749
38 Y A -1.1024
39 N A -1.5608
40 S A -1.1781
41 G A -1.0314
42 S A -0.8279
43 G A 0.0000
44 T A -0.7474
45 L A 0.0000
46 Y A 0.3829
47 I A 0.0000
48 Q A -0.5392
49 R A 0.0000
50 K A -1.9183
51 H A -1.3150
52 Y A 0.1626
53 V A 0.9245
54 E A 0.4958
55 P A 0.0407
56 I A 0.0000
57 N A -0.8352
58 I A -0.9717
59 R A -2.2619
60 N A -1.5981
61 V A 0.0000
62 R A -1.2587
63 P A 0.0264
64 F A 0.8855
65 Y A 1.0647
66 G A -0.1757
67 P A -1.3039
68 K A -2.4614
69 K A -2.6304
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 -1.1316 2.3419 View CSV PDB
4.5 -1.1469 2.3327 View CSV PDB
5.0 -1.1557 2.3229 View CSV PDB
5.5 -1.1457 2.3139 View CSV PDB
6.0 -1.1026 2.3073 View CSV PDB
6.5 -1.0218 2.3055 View CSV PDB
7.0 -0.917 2.3088 View CSV PDB
7.5 -0.8054 2.3156 View CSV PDB
8.0 -0.6932 2.3243 View CSV PDB
8.5 -0.5789 2.3956 View CSV PDB
9.0 -0.4611 2.4829 View CSV PDB