Project name: d3dfa371cae0ed

Status: done

Started: 2025-02-22 15:42:11
Chain sequence(s) A: MASQQEKKELDARARQGETVVPGGTGGKSLEAQQHLAEGRSKGGQTRKEQLGGEGYHEMGRKGGLSNNDMSGGERAEQEGIDIDESKFRTKK
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 globular. Max 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                                          (00:01:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d3dfa371cae0ed/tmp/folded.pdb                 (00:01:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:16)
Show buried residues
Minimal score value
-4.2649
Maximal score value
0.5981
Average score
-2.3172
Total score value
-213.1782
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 M A 0.5981
2 A A -0.8969
3 S A -2.0184
4 Q A -3.1971
5 Q A -3.9185
6 E A -4.0435
7 K A -4.0024
8 K A -4.2649
9 E A -4.1416
10 L A -2.8614
11 D A 0.0000
12 A A -2.9187
13 R A -2.9900
14 A A 0.0000
15 R A -3.8667
16 Q A -3.1329
17 G A -2.7823
18 E A -2.3590
19 T A -1.3712
20 V A -0.6767
21 V A 0.0000
22 P A -0.6822
23 G A -1.4158
24 G A 0.0000
25 T A -0.8874
26 G A -1.3136
27 G A 0.0000
28 K A -3.3929
29 S A -2.8592
30 L A -2.4502
31 E A -2.6076
32 A A -2.0099
33 Q A 0.0000
34 Q A -2.6698
35 H A -2.6541
36 L A -1.9629
37 A A -2.6060
38 E A -3.5499
39 G A -3.0419
40 R A -3.2758
41 S A -2.9788
42 K A -3.4485
43 G A -2.8310
44 G A -2.5787
45 Q A -2.8699
46 T A -2.5127
47 R A -2.4683
48 K A -2.9577
49 E A -3.1917
50 Q A -3.0953
51 L A -2.9512
52 G A -2.6407
53 G A -2.1069
54 E A -2.5351
55 G A 0.0000
56 Y A -2.0889
57 H A -2.3334
58 E A 0.0000
59 M A -1.8089
60 G A -1.9875
61 R A -2.5093
62 K A -2.5339
63 G A -1.7998
64 G A -1.6246
65 L A -1.5945
66 S A -2.0776
67 N A -2.3777
68 N A -2.5986
69 D A -2.8609
70 M A -1.9160
71 S A -1.7880
72 G A 0.0000
73 G A -2.6418
74 E A -3.4768
75 R A -3.3598
76 A A 0.0000
77 E A -4.0868
78 Q A -3.6831
79 E A -3.5976
80 G A -2.7687
81 I A -2.2676
82 D A -2.5440
83 I A -2.1569
84 D A -2.5895
85 E A -2.9577
86 S A -2.0827
87 K A -2.8305
88 F A -2.4184
89 R A -3.1063
90 T A -2.9350
91 K A -3.5216
92 K A -2.8640
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -2.2963 1.7784 View CSV PDB
4.5 -2.4305 1.7493 View CSV PDB
5.0 -2.5989 1.7084 View CSV PDB
5.5 -2.7658 1.6627 View CSV PDB
6.0 -2.8955 1.6191 View CSV PDB
6.5 -2.9607 1.5849 View CSV PDB
7.0 -2.9547 1.5646 View CSV PDB
7.5 -2.896 1.5557 View CSV PDB
8.0 -2.8083 1.5524 View CSV PDB
8.5 -2.7054 1.5514 View CSV PDB
9.0 -2.5926 1.551 View CSV PDB