Project name: 219

Status: done

Started: 2026-05-10 10:27:11
Chain sequence(s) A: DQCRIYVGNLPGTFNPFELYELFRQFGHITDMDPKSGYCFITFDSPEAAQRAIEAMNGYVFQGKPLIVKR
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.         (00:00:01)
[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                                          (00:00:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bceac224854ead0/tmp/folded.pdb                (00:00:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:31)
Show buried residues
Minimal score value
-3.0523
Maximal score value
1.1296
Average score
-1.1291
Total score value
-79.0392
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 D A -2.7987
2 Q A -3.0523
3 C A -2.4662
4 R A -2.3851
5 I A 0.0000
6 Y A -0.4952
7 V A 0.0000
8 G A 0.0000
9 N A -0.7616
10 L A 0.0000
11 P A -0.9157
12 G A -0.7976
13 T A -0.6179
14 F A -0.5374
15 N A -0.4284
16 P A -0.3391
17 F A 0.7106
18 E A -1.3663
19 L A 0.0000
20 Y A -0.8485
21 E A -2.3424
22 L A -1.3374
23 F A 0.0000
24 R A -2.9445
25 Q A -2.5574
26 F A -1.8449
27 G A -2.2645
28 H A -2.3433
29 I A -1.7557
30 T A -1.4677
31 D A -2.0875
32 M A -1.3653
33 D A -2.1458
34 P A -1.6600
35 K A -1.9506
36 S A -1.1392
37 G A -0.8496
38 Y A -0.4524
39 C A 0.0000
40 F A -0.6964
41 I A 0.0000
42 T A 0.0000
43 F A 0.0000
44 D A -2.7374
45 S A -2.0058
46 P A -2.6265
47 E A -2.8110
48 A A 0.0000
49 A A 0.0000
50 Q A -2.9249
51 R A -2.9288
52 A A 0.0000
53 I A -2.4143
54 E A -2.9252
55 A A -1.5080
56 M A 0.0000
57 N A -1.4405
58 G A -0.4312
59 Y A 0.7171
60 V A 1.1296
61 F A 0.0000
62 Q A -0.9346
63 G A -0.7584
64 K A -0.7795
65 P A -0.1596
66 L A 0.0000
67 I A 0.1707
68 V A 0.0000
69 K A -2.5249
70 R A -2.8420
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 -0.6873 3.975 View CSV PDB
4.5 -0.797 3.7747 View CSV PDB
5.0 -0.9293 3.4949 View CSV PDB
5.5 -1.0654 3.1823 View CSV PDB
6.0 -1.1857 2.8852 View CSV PDB
6.5 -1.2746 2.6528 View CSV PDB
7.0 -1.3292 2.5149 View CSV PDB
7.5 -1.3597 2.4537 View CSV PDB
8.0 -1.3748 2.4313 View CSV PDB
8.5 -1.3743 2.4237 View CSV PDB
9.0 -1.3561 2.5064 View CSV PDB