Project name: 834fbb564c1b128

Status: done

Started: 2026-04-30 03:51:45
Chain sequence(s) A: KPEGPAGELTIKVTDGKTTFEFTLPLDAPLKGVMEEFAKKLGKELDELDFYYEGKLVKPDQTPKELGAKENSVLEVKEKSK
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/834fbb564c1b128/tmp/folded.pdb                (00:01:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:30)
Show buried residues
Minimal score value
-3.9526
Maximal score value
0.0
Average score
-1.726
Total score value
-139.8062
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
15 K A -2.3097
16 P A -2.4185
17 E A -2.5811
18 G A -1.6853
19 P A -1.1798
20 A A -1.0551
21 G A -1.3478
22 E A -1.8651
23 L A 0.0000
24 T A -1.4413
25 I A 0.0000
26 K A -1.2403
27 V A 0.0000
28 T A -1.2924
29 D A -2.0105
30 G A -1.8494
31 K A -2.0512
32 T A -1.1477
33 T A -0.9044
34 F A -0.7268
35 E A -1.7504
36 F A -1.0526
37 T A -0.8516
38 L A 0.0000
39 P A -1.3735
40 L A -2.1875
41 D A -2.7574
42 A A -2.0361
43 P A -2.4253
44 L A 0.0000
45 K A -2.5654
46 G A -1.8588
47 V A 0.0000
48 M A 0.0000
49 E A -3.3509
50 E A -3.0901
51 F A 0.0000
52 A A 0.0000
53 K A -3.8718
54 K A -3.2352
55 L A -2.1240
56 G A -2.3132
57 K A -3.3771
58 E A -3.7377
59 L A -3.1182
60 D A -3.3068
61 E A -3.5745
62 L A 0.0000
63 D A -2.5312
64 F A 0.0000
65 Y A -1.3356
66 Y A 0.0000
67 E A -2.2380
68 G A -1.8403
69 K A -1.7695
70 L A -0.8489
71 V A 0.0000
72 K A -2.5616
73 P A -2.4484
74 D A -3.0493
75 Q A -2.8836
76 T A 0.0000
77 P A 0.0000
78 K A -3.4939
79 E A -3.2028
80 L A -2.1883
81 G A -1.7639
82 A A 0.0000
83 K A -2.5301
84 E A -2.3222
85 N A -2.1223
86 S A -1.5721
87 V A -0.5515
88 L A 0.0000
89 E A -1.9008
90 V A 0.0000
91 K A -3.1352
92 E A -3.9526
93 K A -3.6050
94 S A -2.4390
95 K A -2.4556
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 -1.3673 1.7291 View CSV PDB
4.5 -1.5006 1.6505 View CSV PDB
5.0 -1.6702 1.5336 View CSV PDB
5.5 -1.8388 1.4031 View CSV PDB
6.0 -1.9626 1.2872 View CSV PDB
6.5 -2.0089 1.2073 View CSV PDB
7.0 -1.9731 1.1767 View CSV PDB
7.5 -1.8774 1.1907 View CSV PDB
8.0 -1.7486 1.2304 View CSV PDB
8.5 -1.6004 1.2804 View CSV PDB
9.0 -1.4365 1.3328 View CSV PDB