Project name: fea7a91fffa3d6f

Status: done

Started: 2025-05-14 00:59:47
Chain sequence(s) B: ENVERWQGQYEGLRGQDLGQAVLDAGHSVSTLEKTLPQLLAKLSILENRGVHNASLALSASIGRVRELCAQARGAASKVKV
input PDB
Selected Chain(s) B
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 B chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[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                                          (00:00:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fea7a91fffa3d6f/tmp/folded.pdb                (00:00:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:47)
Show buried residues
Minimal score value
-3.2802
Maximal score value
1.9259
Average score
-0.6871
Total score value
-55.6565
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 E B -2.8742
2 N B -2.3304
3 V B -0.8251
4 E B -2.9710
5 R B -3.2802
6 W B -1.2863
7 Q B -1.9316
8 G B -2.4985
9 Q B -2.1041
10 Y B -1.6980
11 E B -3.0949
12 G B -2.1922
13 L B -1.2265
14 R B -2.8649
15 G B -2.3344
16 Q B -2.2878
17 D B -2.2087
18 L B 0.0029
19 G B -0.3268
20 Q B -1.0746
21 A B 0.0399
22 V B 1.4265
23 L B 0.9995
24 D B -0.7908
25 A B 0.0443
26 G B 0.2040
27 H B -0.6553
28 S B -0.0729
29 V B 0.8972
30 S B -0.5080
31 T B -0.2707
32 L B 0.4931
33 E B -1.6200
34 K B -1.9217
35 T B -0.4813
36 L B 0.1178
37 P B -0.4310
38 Q B -0.9613
39 L B 0.8314
40 L B 1.9259
41 A B 0.7717
42 K B 0.2699
43 L B 1.4952
44 S B 0.5275
45 I B 0.9474
46 L B -0.1132
47 E B -1.9619
48 N B -1.9269
49 R B -2.2768
50 G B -1.3144
51 V B 0.2704
52 H B -0.9264
53 N B -0.6140
54 A B 0.1911
55 S B 0.7407
56 L B 1.6937
57 A B 1.2175
58 L B 1.8267
59 S B 1.1356
60 A B 0.8607
61 S B 0.4682
62 I B 0.9127
63 G B -0.8196
64 R B -1.4608
65 V B 0.0495
66 R B -1.8764
67 E B -2.3800
68 L B -0.2962
69 C B -0.9115
70 A B -1.6355
71 Q B -1.7379
72 A B -1.4259
73 R B -2.3921
74 G B -1.4841
75 A B -1.1440
76 A B -0.9636
77 S B -1.1955
78 K B -1.3853
79 V B 0.6240
80 K B -0.4613
81 V B 1.1850
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 -0.5 2.896 View CSV PDB
4.5 -0.5921 2.8974 View CSV PDB
5.0 -0.7137 2.9018 View CSV PDB
5.5 -0.8399 2.9148 View CSV PDB
6.0 -0.9458 2.9486 View CSV PDB
6.5 -1.0134 3.0178 View CSV PDB
7.0 -1.0361 3.1229 View CSV PDB
7.5 -1.0235 3.2494 View CSV PDB
8.0 -0.9911 3.3847 View CSV PDB
8.5 -0.9482 3.523 View CSV PDB
9.0 -0.8962 3.6615 View CSV PDB