Project name: 4164a8c297a028f

Status: done

Started: 2026-03-12 14:31:03
Chain sequence(s) A: LKHSISDYTEAEFLQLVTTICNADTSSEEELVKLVTHFEEMTEHPSGSALIYYPKEGDDDSPSGIVNTVKQWRAANGKSGFKQ
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)
[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                                          (00:01:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4164a8c297a028f/tmp/folded.pdb                (00:01:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:02)
Show buried residues
Minimal score value
-3.768
Maximal score value
0.9346
Average score
-1.3292
Total score value
-110.3211
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
3 L A 0.2874
4 K A -1.6991
5 H A -1.7826
6 S A -1.5796
7 I A 0.0000
8 S A -1.3676
9 D A -1.4299
10 Y A -1.4810
11 T A -1.9918
12 E A -2.6334
13 A A -1.6070
14 E A -2.1424
15 F A 0.0000
16 L A -1.1307
17 Q A -1.6109
18 L A -0.6467
19 V A 0.0000
20 T A -0.9910
21 T A -1.1080
22 I A 0.0000
23 C A -0.7026
24 N A -1.7227
25 A A -1.5024
26 D A -2.4956
27 T A -1.7849
28 S A -1.4540
29 S A -1.9474
30 E A -2.9358
31 E A -2.9496
32 E A -2.6051
33 L A -1.4660
34 V A -0.2108
35 K A -1.6899
36 L A -0.7613
37 V A -0.3056
38 T A -0.7577
39 H A -1.4133
40 F A 0.0000
41 E A -2.2733
42 E A -2.9505
43 M A 0.0000
44 T A 0.0000
45 E A -2.8484
46 H A -1.6472
47 P A -0.9035
48 S A -0.6480
49 G A -0.8922
50 S A 0.2935
51 A A 0.3472
52 L A 0.0000
53 I A 0.0000
54 Y A 0.9346
55 Y A 0.6705
56 P A -1.5928
57 K A -3.0546
58 E A -3.1993
59 G A -2.8210
60 D A -3.3766
61 D A -3.7680
62 D A -2.8503
63 S A -1.6766
64 P A -1.1900
65 S A -1.1662
66 G A 0.0000
67 I A 0.0000
68 V A 0.0000
69 N A -2.5219
70 T A -1.9002
71 V A 0.0000
72 K A -2.4801
73 Q A -2.1139
74 W A -1.5096
75 R A 0.0000
76 A A -1.3257
77 A A -0.9877
78 N A -1.3718
79 G A -1.3256
80 K A -1.9001
81 S A -1.2801
82 G A -1.6746
83 F A -1.5490
84 K A -2.1659
85 Q A -1.9832
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.8698 1.3771 View CSV PDB
4.5 -1.0101 1.3278 View CSV PDB
5.0 -1.1891 1.2707 View CSV PDB
5.5 -1.3766 1.2125 View CSV PDB
6.0 -1.5386 1.1594 View CSV PDB
6.5 -1.6442 1.1179 View CSV PDB
7.0 -1.6854 1.0908 View CSV PDB
7.5 -1.6811 1.0742 View CSV PDB
8.0 -1.6523 1.0637 View CSV PDB
8.5 -1.6078 1.0592 View CSV PDB
9.0 -1.5484 1.0632 View CSV PDB