Project name: db92b828b1dad67

Status: done

Started: 2025-12-26 07:12:50
Chain sequence(s) A: HMKPSFSFHDGTLQVAGLKAGTTVTTATTDGKITAQTSADQSGRASVSLRGQSGTIIVKAGEVSFKVLV
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                                          (00:01:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/db92b828b1dad67/tmp/folded.pdb                (00:01:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:35)
Show buried residues
Minimal score value
-3.1407
Maximal score value
1.5943
Average score
-0.9627
Total score value
-66.4255
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 -0.9347
2 M A -0.3039
3 K A -1.4463
4 P A -1.3122
5 S A -0.6872
6 F A -0.2305
7 S A -0.3033
8 F A -0.1919
9 H A -1.8022
10 D A -2.3801
11 G A -1.8744
12 T A -1.4718
13 L A 0.0000
14 Q A -1.5981
15 V A 0.0000
16 A A -1.5799
17 G A -1.1888
18 L A -2.1588
19 K A -2.5733
20 A A -2.2758
21 G A -1.7919
22 T A 0.0000
23 T A -1.2732
24 V A 0.0000
25 T A 0.0000
26 T A 0.0000
27 A A 0.0000
28 T A -1.2524
29 T A -1.4519
30 D A -2.3553
31 G A -1.8173
32 K A -1.8471
33 I A -0.1675
34 T A -0.1982
35 A A -0.4770
36 Q A -1.1656
37 T A -0.9672
38 S A -1.6431
39 A A 0.0000
40 D A -2.9515
41 Q A -2.6327
42 S A -2.0872
43 G A 0.0000
44 R A -3.1407
45 A A 0.0000
46 S A -1.3474
47 V A 0.0000
48 S A -1.5031
49 L A 0.0000
50 R A -2.4014
51 G A -1.4168
52 Q A -0.8169
53 S A -0.2132
54 G A 0.1932
55 T A 0.2229
56 I A 0.0000
57 I A -0.6299
58 V A 0.0000
59 K A -1.4409
60 A A 0.0000
61 G A -1.8134
62 E A -2.1350
63 V A -1.2966
64 S A -1.0386
65 F A -0.5961
66 K A -1.1394
67 V A 0.0000
68 L A 1.5943
69 V A 0.8858
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 -1.3119 1.4836 View CSV PDB
4.5 -1.36 1.4854 View CSV PDB
5.0 -1.4053 1.491 View CSV PDB
5.5 -1.4343 1.5068 View CSV PDB
6.0 -1.4339 1.5451 View CSV PDB
6.5 -1.4035 1.6157 View CSV PDB
7.0 -1.3552 1.7129 View CSV PDB
7.5 -1.2981 1.8238 View CSV PDB
8.0 -1.2327 1.9398 View CSV PDB
8.5 -1.1581 2.0573 View CSV PDB
9.0 -1.0762 2.1744 View CSV PDB