Project name: e3059cd3521a9c6

Status: done

Started: 2025-03-06 05:13:35
Chain sequence(s) A: ECKTESNTFPGICITKPPCRKACISEKFTDGHCSKILRRCLCTKPCC
B: RECKTESNTFPGICIPPCRKACISEKFTDGHCSKILRRCLCTKPC
input PDB
Selected Chain(s) A,B
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 all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e3059cd3521a9c6/tmp/folded.pdb                (00:01:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:20)
Show buried residues
Minimal score value
-2.9942
Maximal score value
2.2284
Average score
-0.638
Total score value
-58.0559
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
2 E A -2.2408
3 C A 0.0000
4 K A -2.1422
5 T A -1.7956
6 E A -1.4944
7 S A 0.0000
8 N A -1.5427
9 T A -0.8880
10 F A -0.7065
11 P A -0.2103
12 G A 0.5290
13 I A 2.2284
14 C A 0.0000
15 I A 1.9949
16 T A 0.4100
17 K A -1.3003
18 P A -1.4056
19 P A -1.0853
20 C A 0.0000
21 R A -2.1464
22 K A -2.4080
23 A A -1.4610
24 C A 0.0000
25 I A -0.8390
26 S A -1.0371
27 E A -1.3786
28 K A -1.7575
29 F A -1.1334
30 T A -0.8959
31 D A -1.4596
32 G A 0.0000
33 H A -1.3599
34 C A -0.1638
35 S A 0.0000
36 K A -0.6598
37 I A 1.6020
38 L A 1.9052
39 R A 0.8664
40 R A 0.2763
41 C A 0.0000
42 L A 0.0000
43 C A 0.0000
44 T A -1.4431
45 K A -1.3370
46 P A -0.8347
47 C A -0.9150
1 R B -2.8516
2 E B -2.9942
3 C B 0.0000
4 K B -1.9607
5 T B -1.3644
6 E B -1.2282
7 S B -1.1629
8 N B -1.4934
9 T B -0.8616
10 F B -0.7434
11 P B -0.2462
12 G B 0.3650
13 I B 1.8281
14 C B 0.0000
15 I B 1.7231
18 P B -1.0523
19 P B -0.9647
20 C B 0.0000
21 R B -1.9284
22 K B -2.2677
23 A B -1.4294
24 C B 0.0000
25 I B -0.4879
26 S B -0.8609
27 E B -1.2863
28 K B -1.6145
29 F B -0.9054
30 T B -0.8089
31 D B -1.2847
32 G B 0.0000
33 H B -1.1775
34 C B -0.0225
35 S B -0.4648
36 K B -0.7142
37 I B 1.1107
38 L B 0.8720
39 R B -0.1371
40 R B -0.3277
41 C B 0.0000
42 L B 0.0000
43 C B 0.0000
44 T B -1.3237
45 K B -1.5228
46 P B -1.4290
47 C B -0.8085
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 -0.6781 3.7294 View CSV PDB
4.5 -0.7197 3.7294 View CSV PDB
5.0 -0.7626 3.7294 View CSV PDB
5.5 -0.7872 3.7294 View CSV PDB
6.0 -0.771 3.7294 View CSV PDB
6.5 -0.7026 3.7294 View CSV PDB
7.0 -0.5917 3.7294 View CSV PDB
7.5 -0.4572 3.7294 View CSV PDB
8.0 -0.3119 3.7294 View CSV PDB
8.5 -0.1611 3.7294 View CSV PDB
9.0 -0.0088 3.7294 View CSV PDB