Project name: M13_Tyr

Status: done

Started: 2025-04-03 22:46:56
Chain sequence(s) A: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS
B: YYYAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS
input PDB
Selected Chain(s) A,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                                          (00:01:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a8718d0c1c5a082/tmp/folded.pdb                (00:01:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:15)
Show buried residues
Minimal score value
-1.6726
Maximal score value
5.0651
Average score
1.5452
Total score value
135.9764
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
7 Y A 2.5681
8 Y A 2.9823
9 Y A 2.6852
10 A A 2.0464
11 F A 2.2213
12 N A 0.8841
13 S A 0.7349
14 L A 1.2105
15 Q A -0.2990
16 A A -0.3375
17 S A -0.1568
18 A A 0.1458
19 T A -0.1833
20 E A -0.7293
21 Y A 1.2843
22 I A 1.6507
23 G A 1.1004
24 Y A 2.5648
25 A A 2.5552
26 W A 3.7414
27 A A 3.7138
28 M A 4.2809
29 V A 4.9703
30 V A 5.0651
31 V A 4.7524
32 I A 4.7764
33 V A 4.2208
34 G A 2.7915
35 A A 2.3910
36 T A 2.4502
37 I A 1.8886
38 G A 1.4026
39 I A 1.8730
40 K A -0.1522
41 L A 1.2623
42 F A 1.3968
43 K A -1.0767
44 K A -1.3872
45 F A 0.6292
46 T A -0.5715
47 S A -1.1116
48 K A -1.6726
49 A A -0.6217
50 S A -0.4852
7 Y B 2.7137
8 Y B 3.0575
9 Y B 2.6929
10 A B 2.1891
11 F B 2.6701
12 N B 0.6147
13 S B 0.6088
14 L B 1.0807
15 Q B -0.3149
16 A B -0.4350
17 S B -0.2505
18 A B -0.0070
19 T B -0.2420
20 E B -0.7823
21 Y B 1.2347
22 I B 1.5138
23 G B 0.9245
24 Y B 2.3563
25 A B 2.3470
26 W B 3.5589
27 A B 3.4230
28 M B 3.7917
29 V B 4.6895
30 V B 4.8461
31 V B 4.5481
32 I B 4.5823
33 V B 3.9239
34 G B 2.6825
35 A B 2.4183
36 T B 2.5386
37 I B 2.1045
38 G B 1.7191
39 I B 2.3185
40 K B 0.3040
41 L B 1.8551
42 F B 2.0894
43 K B -0.6908
44 K B -1.0957
45 F B 0.9082
46 T B -0.2563
47 S B -1.0255
48 K B -1.6170
49 A B -0.5762
50 S B -0.4916
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 2.0067 6.5393 View CSV PDB
4.5 1.9886 6.5393 View CSV PDB
5.0 1.9684 6.5393 View CSV PDB
5.5 1.9644 6.5393 View CSV PDB
6.0 2.0013 6.5393 View CSV PDB
6.5 2.0922 6.5393 View CSV PDB
7.0 2.2277 6.5393 View CSV PDB
7.5 2.3889 6.5392 View CSV PDB
8.0 2.5612 6.539 View CSV PDB
8.5 2.7367 6.5839 View CSV PDB
9.0 2.9103 7.206 View CSV PDB