Project name: 6142104399e34ff

Status: done

Started: 2025-06-30 08:51:41
Chain sequence(s) A: MEKSFVITGSPIISASDGFLELTEYSRDEIMGRNARFLQGPETYGSGSWTTVQLINYTKSGKKFWNLLHCQPGICVQLVGSDH
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]                                                (00:00:01)
[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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[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                                          (00:01:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6142104399e34ff/tmp/folded.pdb                (00:01:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:51)
Show buried residues
Minimal score value
-3.0367
Maximal score value
1.7653
Average score
-0.8074
Total score value
-67.0118
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 -0.2927
2 E A -2.3031
3 K A -2.2911
4 S A -1.3453
5 F A 0.0398
6 V A 0.0000
7 I A 1.3326
8 T A 0.0000
9 G A 0.0352
10 S A -0.6710
11 P A -0.6365
12 I A 0.0000
13 I A 1.7653
14 S A 0.9116
15 A A 0.0000
16 S A -1.6232
17 D A -2.7723
18 G A -2.0587
19 F A 0.0000
20 L A -1.6813
21 E A -2.3456
22 L A -1.0235
23 T A 0.0000
24 E A -1.9737
25 Y A -1.6739
26 S A -2.1933
27 R A -2.7968
28 D A -2.8199
29 E A -2.0851
30 I A 0.0000
31 M A -0.9301
32 G A -1.0454
33 R A -1.7677
34 N A -1.5802
35 A A -1.4919
36 R A -2.3043
37 F A -1.2507
38 L A 0.0000
39 Q A -1.6184
40 G A -1.3824
41 P A -1.0123
42 E A -1.6909
43 T A -0.9425
44 Y A 0.4423
45 G A -0.1800
46 S A -0.3038
47 G A -0.4459
48 S A 0.0646
49 W A 0.8819
50 T A 0.1757
51 T A 0.0678
52 V A 0.2199
53 Q A -0.2734
54 L A 0.0000
55 I A 0.0000
56 N A 0.0000
57 Y A -1.9694
58 T A 0.0000
59 K A -2.4104
60 S A -1.9991
61 G A -2.4178
62 K A -3.0367
63 K A -2.9015
64 F A -1.1310
65 W A -0.3103
66 N A 0.0000
67 L A 0.5095
68 L A 0.5941
69 H A 0.1844
70 C A 0.0180
71 Q A -0.9755
72 P A -0.8097
73 G A -0.6084
74 I A 0.3826
75 C A 0.2852
76 V A 0.8676
77 Q A 0.0000
78 L A 0.5007
79 V A 0.0430
80 G A -1.0225
81 S A -1.5734
82 D A -2.3807
83 H A -1.9803
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 -0.572 2.8136 View CSV PDB
4.5 -0.6452 2.8155 View CSV PDB
5.0 -0.7318 2.8204 View CSV PDB
5.5 -0.8161 2.8292 View CSV PDB
6.0 -0.8822 2.8398 View CSV PDB
6.5 -0.9184 2.8478 View CSV PDB
7.0 -0.9243 2.8519 View CSV PDB
7.5 -0.9094 2.8535 View CSV PDB
8.0 -0.8825 2.854 View CSV PDB
8.5 -0.8455 2.8542 View CSV PDB
9.0 -0.7967 2.8542 View CSV PDB