Project name: e3f830ec3313e40

Status: done

Started: 2025-10-26 00:22:52
Chain sequence(s) A: PLSLSLSPGERATLSCRASQSVSSSYLAWYQQKPGQAPRLLIYGASSRATGIPDRFSGSGSGTDFTLTISRLEPEDFVVYYCQQYGSSPQTFGQ
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                                          (00:00:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e3f830ec3313e40/tmp/folded.pdb                (00:00:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:30)
Show buried residues
Minimal score value
-3.4553
Maximal score value
1.5005
Average score
-0.5509
Total score value
-51.7834
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 0.4033
2 L A 1.4527
3 S A 1.1268
4 L A 1.3768
5 S A 0.6392
6 L A 0.2201
7 S A -0.7391
8 P A -1.4907
9 G A -2.2119
10 E A -2.7984
11 R A -3.1698
12 A A 0.0000
13 T A -0.3771
14 L A 0.2250
15 S A -1.0023
16 C A 0.0000
17 R A -3.0308
18 A A -1.7144
19 S A -1.4713
20 Q A -1.8682
21 S A -1.4307
22 V A -0.8737
23 S A -0.3081
24 S A -0.3619
25 S A 0.1789
26 Y A 0.7827
27 L A 0.0000
28 A A 0.0000
29 W A 0.0000
30 Y A 0.4211
31 Q A 0.0000
32 Q A -0.4520
33 K A -0.9758
34 P A -0.9482
35 G A -1.3844
36 Q A -1.9206
37 A A -1.1213
38 P A -0.8921
39 R A -1.0259
40 L A 0.1121
41 L A 0.0000
42 I A 0.0000
43 Y A 0.7545
44 G A 0.2329
45 A A 0.0000
46 S A -0.4167
47 S A -0.2975
48 R A -0.8579
49 A A -0.2890
50 T A -0.3885
51 G A -0.7791
52 I A 0.0000
53 P A -1.2585
54 D A -2.3294
55 R A -2.0324
56 F A 0.0000
57 S A -0.7180
58 G A 0.0000
59 S A -0.6975
60 G A -1.3101
61 S A -1.2799
62 G A -1.4031
63 T A -2.1129
64 D A -2.9219
65 F A 0.0000
66 T A -0.9264
67 L A 0.0000
68 T A -0.7511
69 I A 0.0000
70 S A -2.3932
71 R A -3.4553
72 L A 0.0000
73 E A -1.8004
74 P A -0.6782
75 E A -0.8101
76 D A 0.0000
77 F A 1.5005
78 V A 1.2063
79 V A 1.4855
80 Y A 0.6109
81 Y A 0.4338
82 C A 0.0000
83 Q A 0.0000
84 Q A 0.1629
85 Y A 0.0492
86 G A -0.3787
87 S A -0.6658
88 S A -0.9218
89 P A -0.8785
90 Q A -1.0694
91 T A -0.0673
92 F A 1.1142
93 G A -0.2512
94 Q A -0.5643
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 -0.3416 4.0046 View CSV PDB
4.5 -0.3794 3.9301 View CSV PDB
5.0 -0.4243 3.8383 View CSV PDB
5.5 -0.4708 3.747 View CSV PDB
6.0 -0.5147 3.6735 View CSV PDB
6.5 -0.5526 3.6317 View CSV PDB
7.0 -0.5836 3.6245 View CSV PDB
7.5 -0.609 3.6323 View CSV PDB
8.0 -0.6305 3.6511 View CSV PDB
8.5 -0.6473 3.6728 View CSV PDB
9.0 -0.6572 3.6949 View CSV PDB