Project name: 270

Status: done

Started: 2026-05-09 17:32:09
Chain sequence(s) A: SSAALLAQLAALVAQSAGLTDDAQITALAEKVLAVAQQLLAEPALSSADVQQTVALIDQFFENTADAAITQARLDTLSELAEVKAKLEDL
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)
[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                                          (00:00:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5402ff1445e6056/tmp/folded.pdb                (00:00:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:07)
Show buried residues
Minimal score value
-2.9798
Maximal score value
1.4852
Average score
-0.8362
Total score value
-75.2614
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 S A -0.2360
2 S A -0.2205
3 A A 0.0065
4 A A -0.0039
5 L A -0.0835
6 L A -0.0653
7 A A -0.1282
8 Q A -0.6984
9 L A 0.0000
10 A A -0.3925
11 A A -0.4204
12 L A 0.0000
13 V A 0.0000
14 A A -0.7722
15 Q A -1.2167
16 S A 0.0000
17 A A -0.9022
18 G A -0.8214
19 L A -1.0827
20 T A -1.6386
21 D A -2.6756
22 D A -2.0795
23 A A -1.5053
24 Q A -1.7105
25 I A 0.0000
26 T A -1.4728
27 A A -1.4186
28 L A 0.0000
29 A A 0.0000
30 E A -2.8609
31 K A -2.6576
32 V A 0.0000
33 L A 0.0000
34 A A -1.3189
35 V A -0.9690
36 A A 0.0000
37 Q A -1.1562
38 Q A -1.0569
39 L A 0.0000
40 L A -0.2611
41 A A -0.4857
42 E A -0.7136
43 P A -0.3371
44 A A -0.1157
45 L A 0.0797
46 S A -0.3620
47 S A -0.6312
48 A A -0.8374
49 D A -0.9663
50 V A 0.0000
51 Q A -1.8492
52 Q A -1.5086
53 T A 0.0000
54 V A 0.0000
55 A A -1.0942
56 L A -0.9596
57 I A 0.0000
58 D A -1.9020
59 Q A -1.9273
60 F A 0.0000
61 F A -1.3953
62 E A -2.6023
63 N A -1.8815
64 T A 0.0000
65 A A -1.5298
66 D A -1.8099
67 A A -0.8872
68 A A 0.2760
69 I A 1.4852
70 T A 0.2360
71 Q A -0.7780
72 A A -0.7982
73 R A 0.0000
74 L A 0.2088
75 D A -1.7962
76 T A 0.0000
77 L A -0.6953
78 S A -1.3052
79 E A -2.2632
80 L A 0.0000
81 A A -1.4870
82 E A -2.6855
83 V A 0.0000
84 K A -2.1007
85 A A -2.1670
86 K A -2.3389
87 L A 0.0000
88 E A -2.9798
89 D A -2.2877
90 L A -0.2496
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 0.1206 3.5741 View CSV PDB
4.5 0.0164 3.4619 View CSV PDB
5.0 -0.1209 3.33 View CSV PDB
5.5 -0.2759 3.1896 View CSV PDB
6.0 -0.4308 3.0461 View CSV PDB
6.5 -0.5695 2.9018 View CSV PDB
7.0 -0.6808 2.7579 View CSV PDB
7.5 -0.7642 2.6159 View CSV PDB
8.0 -0.8273 2.4799 View CSV PDB
8.5 -0.8734 2.359 View CSV PDB
9.0 -0.8996 2.2669 View CSV PDB