Project name: 4RR

Status: done

Started: 2026-05-10 10:48:36
Chain sequence(s) A: DSYLDQMDDILETITPEGAAAVQQALAGNVAPLIAVLQGKLAQLQALQAKAQAEGASAAVLGKLADAIANVQAAIADLQA
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.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/389da17fcfc71a/tmp/folded.pdb                 (00:00:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:16)
Show buried residues
Minimal score value
-3.4958
Maximal score value
1.1907
Average score
-1.001
Total score value
-80.0785
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 -2.3004
2 S A -1.8436
3 Y A -1.8708
4 L A -2.2053
5 D A -3.4466
6 Q A -2.8377
7 M A 0.0000
8 D A -3.4958
9 D A -3.3958
10 I A 0.0000
11 L A -1.2478
12 E A -2.1144
13 T A -0.5945
14 I A 1.1907
15 T A 0.0806
16 P A -0.6034
17 E A -1.5373
18 G A 0.0000
19 A A -0.2255
20 A A -0.6781
21 A A 0.0000
22 V A 0.1659
23 Q A -1.0349
24 Q A -0.9612
25 A A 0.0490
26 L A 0.8236
27 A A -0.0970
28 G A -0.4993
29 N A -0.7559
30 V A 0.0789
31 A A 0.0440
32 P A -0.2329
33 L A 0.3253
34 I A 0.1943
35 A A 0.2084
36 V A 0.3027
37 L A -0.0713
38 Q A -0.9682
39 G A -0.8220
40 K A -0.6678
41 L A -0.9414
42 A A -1.0826
43 Q A -1.6379
44 L A 0.0000
45 Q A -1.4889
46 A A -1.3564
47 L A 0.0000
48 Q A -1.7208
49 A A -1.7731
50 K A -2.4503
51 A A 0.0000
52 Q A -2.3689
53 A A -2.0612
54 E A -2.8106
55 G A -1.9443
56 A A -1.5017
57 S A -0.7959
58 A A -0.4045
59 A A -0.3073
60 V A 0.0000
61 L A -0.8523
62 G A -1.2976
63 K A -1.8373
64 L A 0.0000
65 A A -1.5300
66 D A -2.5777
67 A A 0.0000
68 I A -1.3381
69 A A -1.3807
70 N A -1.7679
71 V A -1.1370
72 Q A -1.5083
73 A A -1.1804
74 A A -0.9756
75 I A -0.8244
76 A A -1.2686
77 D A -1.8944
78 L A -0.7763
79 Q A -1.2946
80 A A -0.9474
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 0.2633 3.4816 View CSV PDB
4.5 0.154 3.3565 View CSV PDB
5.0 0.0174 3.1717 View CSV PDB
5.5 -0.1286 2.9525 View CSV PDB
6.0 -0.2671 2.7317 View CSV PDB
6.5 -0.3865 2.5388 View CSV PDB
7.0 -0.4855 2.3929 View CSV PDB
7.5 -0.5695 2.2937 View CSV PDB
8.0 -0.6428 2.2244 View CSV PDB
8.5 -0.7043 2.1697 View CSV PDB
9.0 -0.7473 2.1238 View CSV PDB