Project name: M13_7mp42

Status: done

Started: 2025-04-03 21:41:51
Chain sequence(s) A: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS
B: LGFVEAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS
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]                                                (00:00:01)
[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 all 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                                          (00:02:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e8d29437ec9c173/tmp/folded.pdb                (00:02:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:59)
Show buried residues
Minimal score value
-1.6685
Maximal score value
4.8845
Average score
1.3307
Total score value
122.4243
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
5 L A 1.8876
6 G A 0.9214
7 F A 2.2270
8 V A 1.5720
9 E A -0.4562
10 A A 0.6646
11 F A 1.3072
12 N A -0.6470
13 S A -0.0221
14 L A 0.8378
15 Q A -0.4119
16 A A -0.0373
17 S A 0.3234
18 A A 0.6455
19 T A 0.4805
20 E A 0.3147
21 Y A 2.0362
22 I A 2.7407
23 G A 1.7179
24 Y A 2.9279
25 A A 3.0344
26 W A 3.6415
27 A A 3.6621
28 M A 4.1527
29 V A 4.3391
30 V A 4.7108
31 V A 4.5029
32 I A 4.3863
33 V A 3.6530
34 G A 2.3203
35 A A 2.1060
36 T A 2.1202
37 I A 1.6229
38 G A 1.2079
39 I A 1.9498
40 K A 0.0177
41 L A 1.2606
42 F A 1.4866
43 K A -1.0346
44 K A -1.2766
45 F A 0.7723
46 T A -0.3118
47 S A -1.1024
48 K A -1.6685
49 A A -0.6431
50 S A -0.5029
5 L B 1.8922
6 G B 0.9258
7 F B 2.2338
8 V B 1.5864
9 E B -0.4530
10 A B 0.6639
11 F B 1.2907
12 N B -0.6724
13 S B -0.0611
14 L B 0.7296
15 Q B -0.5532
16 A B -0.3025
17 S B -0.0626
18 A B 0.2385
19 T B -0.0304
20 E B -0.4225
21 Y B 1.4487
22 I B 1.9047
23 G B 1.2035
24 Y B 2.6136
25 A B 2.7733
26 W B 3.5295
27 A B 3.6518
28 M B 4.2221
29 V B 4.7026
30 V B 4.8845
31 V B 4.6808
32 I B 4.7134
33 V B 3.6763
34 G B 2.3165
35 A B 2.0501
36 T B 2.0326
37 I B 1.5368
38 G B 1.0191
39 I B 1.5637
40 K B 0.1021
41 L B 1.2428
42 F B 1.5030
43 K B -0.9583
44 K B -1.1002
45 F B 0.8426
46 T B -0.2827
47 S B -1.0909
48 K B -1.6352
49 A B -0.6385
50 S B -0.5243
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 2.0738 6.76 View CSV PDB
4.5 2.0333 6.7403 View CSV PDB
5.0 1.9849 6.7128 View CSV PDB
5.5 1.9514 6.6821 View CSV PDB
6.0 1.9593 6.653 View CSV PDB
6.5 2.0237 6.6302 View CSV PDB
7.0 2.1373 6.6168 View CSV PDB
7.5 2.2798 6.6109 View CSV PDB
8.0 2.4345 6.6085 View CSV PDB
8.5 2.5928 6.607 View CSV PDB
9.0 2.7498 6.6043 View CSV PDB