Project name: ac2b7e7626ea357

Status: done

Started: 2025-12-26 07:25:07
Chain sequence(s) A: HMLSQPVPTTEIRGRTLYVMLDGKDIGRASLYRGKTVWLDMGDKTIAASQSKAVAHFVKQYKLQQENNHDS
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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:01:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ac2b7e7626ea357/tmp/folded.pdb                (00:01:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:45)
Show buried residues
Minimal score value
-4.1226
Maximal score value
1.3242
Average score
-1.459
Total score value
-103.5861
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 -0.0617
2 M A 1.0781
3 L A 1.3242
4 S A 0.3775
5 Q A -0.5229
6 P A -0.2207
7 V A 1.0448
8 P A -0.0566
9 T A -0.5587
10 T A -0.9210
11 E A -1.3004
12 I A -0.9453
13 R A -2.2581
14 G A -2.0596
15 R A -2.3998
16 T A -1.7315
17 L A 0.0000
18 Y A -1.5686
19 V A 0.0000
20 M A -1.7876
21 L A 0.0000
22 D A -2.5856
23 G A -2.4935
24 K A -3.2423
25 D A -3.0808
26 I A -1.9550
27 G A -1.5472
28 R A -2.1865
29 A A 0.0000
30 S A -1.2303
31 L A -1.3710
32 Y A -0.9407
33 R A -2.4091
34 G A -2.0801
35 K A -2.4013
36 T A -1.5471
37 V A 0.0000
38 W A -0.0652
39 L A 0.0000
40 D A -2.5415
41 M A -1.6345
42 G A -2.1948
43 D A -3.0387
44 K A -2.9750
45 T A -1.6200
46 I A -0.1953
47 A A -0.1151
48 A A 0.0000
49 S A -1.2796
50 Q A -1.1123
51 S A -1.1786
52 K A -1.5363
53 A A 0.0000
54 V A -0.7737
55 A A -0.9768
56 H A -1.2817
57 F A 0.0000
58 V A -0.8563
59 K A -2.1568
60 Q A -1.8117
61 Y A -1.7508
62 K A -2.3182
63 L A -2.1400
64 Q A -3.1211
65 Q A -3.5455
66 E A -4.1226
67 N A -4.1122
68 N A -3.9940
69 H A -3.7792
70 D A -3.6004
71 S A -2.1198
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 -1.5536 1.8583 View CSV PDB
4.5 -1.6303 1.7972 View CSV PDB
5.0 -1.7252 1.7238 View CSV PDB
5.5 -1.8195 1.6451 View CSV PDB
6.0 -1.8896 1.5646 View CSV PDB
6.5 -1.9226 1.4837 View CSV PDB
7.0 -1.9245 1.4028 View CSV PDB
7.5 -1.9074 1.3226 View CSV PDB
8.0 -1.878 1.3245 View CSV PDB
8.5 -1.8368 1.3277 View CSV PDB
9.0 -1.7798 1.3288 View CSV PDB