Project name: 9eb2d25fd459827

Status: done

Started: 2025-12-26 07:21:09
Chain sequence(s) A: HMGADDATLRQAVQVILESKRASTSHLQTRLRIGYSRAARIIDELESRGIIGPSNGSKPREILISSLDEL
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9eb2d25fd459827/tmp/folded.pdb                (00:01:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:31)
Show buried residues
Minimal score value
-3.5227
Maximal score value
0.5102
Average score
-1.3295
Total score value
-93.0637
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 -0.6058
2 M A -0.0160
3 G A -0.7800
4 A A -0.9843
5 D A -2.3439
6 D A -1.8662
7 A A -1.2841
8 T A -1.6987
9 L A 0.0000
10 R A -1.7376
11 Q A -2.1092
12 A A 0.0000
13 V A 0.0000
14 Q A -1.9209
15 V A 0.0000
16 I A 0.0000
17 L A -1.7752
18 E A -2.7519
19 S A -2.5989
20 K A -3.4014
21 R A -3.3074
22 A A 0.0000
23 S A -1.0475
24 T A -0.8730
25 S A -0.6266
26 H A -1.3945
27 L A 0.0000
28 Q A -1.3860
29 T A -1.5122
30 R A -2.3152
31 L A -1.7598
32 R A -2.1968
33 I A -1.2009
34 G A -0.5962
35 Y A 0.1212
36 S A -0.7237
37 R A -1.7183
38 A A 0.0000
39 A A -1.6529
40 R A -3.0257
41 I A 0.0000
42 I A 0.0000
43 D A -3.5227
44 E A -3.0686
45 L A 0.0000
46 E A -2.8217
47 S A -2.3947
48 R A -2.6169
49 G A -1.3734
50 I A 0.0000
51 I A 0.0000
52 G A 0.0000
53 P A -1.6258
54 S A -2.0903
55 N A -2.5408
56 G A -1.8561
57 S A -1.6989
58 K A -2.7843
59 P A -2.6781
60 R A -2.6194
61 E A -2.5323
62 I A -0.7884
63 L A 0.5102
64 I A 0.1869
65 S A -0.2856
66 S A -0.8927
67 L A -1.0594
68 D A -1.9179
69 E A -1.4467
70 L A -0.0565
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 -1.532 1.0489 View CSV PDB
4.5 -1.6354 0.9121 View CSV PDB
5.0 -1.7589 0.7393 View CSV PDB
5.5 -1.8832 0.5589 View CSV PDB
6.0 -1.9904 0.3989 View CSV PDB
6.5 -2.0696 0.2859 View CSV PDB
7.0 -2.121 0.2267 View CSV PDB
7.5 -2.1539 0.2028 View CSV PDB
8.0 -2.1755 0.1946 View CSV PDB
8.5 -2.1863 0.1918 View CSV PDB
9.0 -2.1821 0.191 View CSV PDB