Project name: 156

Status: done

Started: 2026-05-09 16:42:30
Chain sequence(s) A: GLSAATQAAIIDATRELILSAEGFKAVAKQFGVSENAVRVVRATDILQGLYVVDDEAIAFVAEKTGLPVSQVQAIAAALA
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 partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6052bde50b3fae6/tmp/folded.pdb                (00:00:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:06)
Show buried residues
Minimal score value
-2.8903
Maximal score value
2.1721
Average score
-0.5572
Total score value
-44.5789
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 G A -0.3712
2 L A -0.0626
3 S A -0.2398
4 A A -0.1561
5 A A -0.0408
6 T A -0.2308
7 Q A -0.5195
8 A A -0.5388
9 A A -0.7120
10 I A 0.0000
11 I A -1.3998
12 D A -2.5113
13 A A -1.4572
14 T A 0.0000
15 R A -2.7143
16 E A -2.2314
17 L A 0.1109
18 I A 1.5062
19 L A 0.3549
20 S A -0.5443
21 A A -1.4741
22 E A -2.3548
23 G A -1.2030
24 F A 0.0000
25 K A -2.8903
26 A A -1.9610
27 V A -1.4361
28 A A 0.0000
29 K A -2.6101
30 Q A -1.9710
31 F A -0.7717
32 G A -1.0685
33 V A -0.8715
34 S A -1.2112
35 E A -1.8338
36 N A -1.6107
37 A A -0.6528
38 V A 0.0000
39 R A -0.7776
40 V A -0.0550
41 V A 0.0000
42 R A 0.0000
43 A A 0.0000
44 T A -0.1018
45 D A -0.7344
46 I A -0.4337
47 L A 0.0000
48 Q A -0.5739
49 G A -0.1342
50 L A 1.2299
51 Y A 2.1721
52 V A 2.0660
53 V A 0.4895
54 D A -1.7067
55 D A -2.7072
56 E A -2.5054
57 A A -0.8818
58 I A 0.0000
59 A A -0.9524
60 F A -0.4819
61 V A 0.0000
62 A A 0.0000
63 E A -1.6848
64 K A -0.9300
65 T A 0.0000
66 G A -1.1066
67 L A 0.0000
68 P A -0.1267
69 V A 0.7329
70 S A 0.0318
71 Q A -0.3010
72 V A 0.0000
73 Q A -0.8434
74 A A -0.1919
75 I A 0.0000
76 A A -0.1810
77 A A 0.2158
78 A A 0.4244
79 L A 0.6533
80 A A 0.4953
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.0148 2.5358 View CSV PDB
4.5 -0.1082 2.4141 View CSV PDB
5.0 -0.2193 2.3821 View CSV PDB
5.5 -0.3324 2.3492 View CSV PDB
6.0 -0.4311 2.3162 View CSV PDB
6.5 -0.5008 2.2831 View CSV PDB
7.0 -0.5393 2.2503 View CSV PDB
7.5 -0.5565 2.2182 View CSV PDB
8.0 -0.5617 2.1883 View CSV PDB
8.5 -0.5562 2.1631 View CSV PDB
9.0 -0.5372 2.144 View CSV PDB