Project name: 5895d7161cdd853

Status: done

Started: 2025-12-26 07:27:23
Chain sequence(s) A: HMSTWQRSAIVDLLERSQVFLSAQQIHAELEEEGTKVGLATVYRNLQSLAEEDLVDTVRSDDGEALYR
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[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                                          (00:01:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5895d7161cdd853/tmp/folded.pdb                (00:01:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:26)
Show buried residues
Minimal score value
-4.3577
Maximal score value
0.8289
Average score
-1.305
Total score value
-88.742
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 -0.5430
2 M A 0.3070
3 S A 0.2735
4 T A 0.2962
5 W A 0.8289
6 Q A -0.0855
7 R A -0.2098
8 S A -0.1702
9 A A -0.5439
10 I A 0.0000
11 V A -0.7584
12 D A -1.9113
13 L A -1.9164
14 L A 0.0000
15 E A -3.1573
16 R A -3.1014
17 S A -1.7759
18 Q A -1.2533
19 V A 0.6731
20 F A 0.2014
21 L A 0.0000
22 S A -0.7642
23 A A 0.0000
24 Q A -1.4806
25 Q A -1.8240
26 I A 0.0000
27 H A -2.1219
28 A A -2.5589
29 E A -3.2775
30 L A 0.0000
31 E A -4.3577
32 E A -4.3065
33 E A -3.9818
34 G A -3.1356
35 T A -2.6675
36 K A -2.8137
37 V A 0.0000
38 G A -0.7301
39 L A -0.5343
40 A A -0.2674
41 T A -0.4539
42 V A 0.0000
43 Y A -0.7127
44 R A -1.7605
45 N A 0.0000
46 L A 0.0000
47 Q A -2.2172
48 S A -1.9119
49 L A 0.0000
50 A A -2.3033
51 E A -2.9492
52 E A -2.6339
53 D A -2.4840
54 L A -0.2933
55 V A -1.2469
56 D A -1.1928
57 T A -1.0707
58 V A -0.8808
59 R A -2.5815
60 S A -2.5663
61 D A -3.3069
62 D A -3.4083
63 G A -2.6813
64 E A -2.2598
65 A A 0.0000
66 L A -0.6247
67 Y A 0.0000
68 R A -1.5341
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 -0.9099 2.3105 View CSV PDB
4.5 -1.0272 2.3105 View CSV PDB
5.0 -1.1955 2.3105 View CSV PDB
5.5 -1.3957 2.3105 View CSV PDB
6.0 -1.6003 2.3105 View CSV PDB
6.5 -1.7863 2.3105 View CSV PDB
7.0 -1.9359 2.3105 View CSV PDB
7.5 -2.0428 2.3105 View CSV PDB
8.0 -2.1159 2.3105 View CSV PDB
8.5 -2.1667 2.3105 View CSV PDB
9.0 -2.2001 2.3105 View CSV PDB