Project name: ce11dabdb08b0ba

Status: done

Started: 2025-03-24 18:59:12
Chain sequence(s) A: PVNTTTEDETAQIPAEAVIGYSDLEGDFDVAVLPFSNSTNNGLLFINTTIASIAAKEEGVSLEKREAEA
C: PVNTTTEDETAQIPAEAVIGYSDLEGDFDVAVLPFSNSTNNGLLFINTTIASIAAKEEGVSLEKREAEA
B: PVNTTTEDETAQIPAEAVIGYSDLEGDFDVAVLPFSNSTNNGLLFINTTIASIAAKEEGVSLEKREAEA
input PDB
Selected Chain(s) A,C,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]                                                (00:00:00)
[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 all 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                                          (00:01:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ce11dabdb08b0ba/tmp/folded.pdb                (00:01:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:25)
Show buried residues
Minimal score value
-4.2015
Maximal score value
0.3811
Average score
-1.2724
Total score value
-263.3766
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 P A -0.8077
2 V A -0.9620
3 N A -1.4785
4 T A -1.2999
5 T A -1.8384
6 T A 0.0000
7 E A -2.9082
8 D A -3.5619
9 E A -3.0230
10 T A 0.0000
11 A A -2.5893
12 Q A -2.3705
13 I A -1.1561
14 P A -0.9712
15 A A -1.1022
16 E A -1.5199
17 A A 0.0000
18 V A 0.0000
19 I A -0.2472
20 G A -0.5246
21 Y A 0.0000
22 S A -1.2081
23 D A -1.9859
24 L A -1.2776
25 E A 0.0000
26 G A -2.6331
27 D A -3.3932
28 F A 0.0000
29 D A -2.7289
30 V A 0.0000
31 A A -0.2256
32 V A 0.0000
33 L A 0.0000
34 P A -0.3470
35 F A -0.7604
36 S A -1.3640
37 N A -1.8170
38 S A -1.1185
39 T A -1.1797
40 N A -1.9338
41 N A -2.0535
42 G A -1.1301
43 L A -0.2095
44 L A 0.0000
45 F A 0.0987
46 I A -0.3626
47 N A -0.4609
48 T A -0.0864
49 T A 0.1788
50 I A 0.3811
51 A A 0.0000
52 S A 0.2972
53 I A 0.3714
54 A A 0.0000
55 A A 0.0000
56 K A -2.3729
57 E A -3.0682
58 E A -3.1651
59 G A -1.9537
60 V A -0.9035
61 S A -1.2193
62 L A -1.1073
63 E A -2.9831
64 K A -4.1994
65 R A -3.9659
66 E A -3.8371
67 A A -2.4327
68 E A -2.3714
69 A A -1.0009
1 P B -0.7941
2 V B -0.8594
3 N B -1.5400
4 T B -1.2712
5 T B -1.8016
6 T B 0.0000
7 E B -3.0908
8 D B -3.4644
9 E B -2.8092
10 T B 0.0000
11 A B -2.6475
12 Q B -2.3082
13 I B -1.1167
14 P B -0.9283
15 A B -1.2386
16 E B -1.5059
17 A B 0.0000
18 V B 0.0000
19 I B -0.2086
20 G B -0.5208
21 Y B 0.0000
22 S B -1.2089
23 D B -2.0012
24 L B -1.3431
25 E B 0.0000
26 G B -2.5096
27 D B -3.4570
28 F B 0.0000
29 D B -2.7269
30 V B 0.0000
31 A B 0.0000
32 V B 0.0000
33 L B 0.0000
34 P B -0.2709
35 F B -0.7496
36 S B -1.4948
37 N B -2.0066
38 S B -1.2655
39 T B -1.4373
40 N B -2.4471
41 N B -2.2607
42 G B -1.1448
43 L B -0.0525
44 L B 0.0000
45 F B 0.2583
46 I B -0.2748
47 N B -0.4703
48 T B -0.1438
49 T B 0.0419
50 I B 0.1776
51 A B 0.0000
52 S B 0.0705
53 I B -0.1179
54 A B 0.0000
55 A B 0.0000
56 K B -2.5252
57 E B -3.3615
58 E B -3.2026
59 G B -1.9700
60 V B -0.8817
61 S B -1.2480
62 L B -1.1639
63 E B -2.9596
64 K B -4.2015
65 R B -3.9700
66 E B -3.8409
67 A B -2.4296
68 E B -2.3697
69 A B -1.0017
1 P C -0.8102
2 V C -0.9342
3 N C -1.4960
4 T C -1.2622
5 T C -1.8303
6 T C 0.0000
7 E C -3.1425
8 D C -3.5185
9 E C -2.9293
10 T C 0.0000
11 A C -2.7196
12 Q C -2.3671
13 I C -1.1713
14 P C -0.8883
15 A C -1.0859
16 E C -1.6499
17 A C 0.0000
18 V C 0.0000
19 I C -0.2170
20 G C -0.5052
21 Y C 0.0000
22 S C -1.1956
23 D C -2.0024
24 L C -1.3181
25 E C 0.0000
26 G C -2.4747
27 D C -3.3721
28 F C 0.0000
29 D C -2.6253
30 V C -1.0387
31 A C 0.0000
32 V C 0.0000
33 L C 0.0000
34 P C -0.2933
35 F C -0.8108
36 S C -1.5715
37 N C -2.1331
38 S C -1.3376
39 T C -1.4932
40 N C -2.5176
41 N C -2.3135
42 G C -1.1649
43 L C -0.0978
44 L C 0.0000
45 F C 0.1881
46 I C -0.2690
47 N C -0.4058
48 T C -0.0968
49 T C 0.0728
50 I C 0.2223
51 A C 0.0000
52 S C 0.0662
53 I C -0.2343
54 A C 0.0000
55 A C 0.0000
56 K C -2.5046
57 E C -3.3828
58 E C -3.1804
59 G C -1.8921
60 V C -0.7229
61 S C -1.1289
62 L C -1.0192
63 E C -3.0543
64 K C -4.1713
65 R C -3.9711
66 E C -3.8403
67 A C -2.4310
68 E C -2.3743
69 A C -1.0033
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 -0.426 2.1066 View CSV PDB
4.5 -0.5678 1.9937 View CSV PDB
5.0 -0.7545 1.8463 View CSV PDB
5.5 -0.9569 1.689 View CSV PDB
6.0 -1.1443 1.6851 View CSV PDB
6.5 -1.2897 1.6851 View CSV PDB
7.0 -1.3819 1.6851 View CSV PDB
7.5 -1.4325 1.6851 View CSV PDB
8.0 -1.46 1.6851 View CSV PDB
8.5 -1.4737 1.6851 View CSV PDB
9.0 -1.4729 1.6851 View CSV PDB