Project name: 15r

Status: done

Started: 2026-05-10 15:14:08
Chain sequence(s) A: PPSIYLKAIENYTKAIELNPNYFQAYSNRGNAYAELGEFDKAIEDYTKAIELNPNYFQAYSNRGNAYAELGEFDKAKEDSQKALELALKLGDQQQQQQQE
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                                          (00:02:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2d0873387d0d935/tmp/folded.pdb                (00:02:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:16)
Show buried residues
Minimal score value
-4.7961
Maximal score value
1.5459
Average score
-1.4458
Total score value
-144.5796
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 0.2289
2 P A 0.1814
3 S A 0.7038
4 I A 1.5459
5 Y A 0.4210
6 L A 0.3026
7 K A -1.2846
8 A A -1.0349
9 I A -1.1618
10 E A -2.7032
11 N A -2.9132
12 Y A -1.5616
13 T A -2.1644
14 K A -2.7473
15 A A -1.5221
16 I A -1.5280
17 E A -2.1114
18 L A -0.3260
19 N A -1.3696
20 P A -1.2778
21 N A -1.4636
22 Y A 0.0090
23 F A -0.4073
24 Q A -0.2908
25 A A 0.0000
26 Y A -0.4198
27 S A 0.0000
28 N A -0.7881
29 R A -0.9896
30 G A 0.0000
31 N A -1.5161
32 A A 0.0000
33 Y A -1.2518
34 A A -2.2050
35 E A -1.9209
36 L A -0.8801
37 G A -1.7237
38 E A -2.0411
39 F A -2.3181
40 D A -2.7173
41 K A -2.7228
42 A A 0.0000
43 I A -2.0543
44 E A -2.6467
45 D A 0.0000
46 Y A 0.0000
47 T A -1.4528
48 K A -1.8350
49 A A 0.0000
50 I A -1.2487
51 E A -2.0682
52 L A -0.9011
53 N A -0.9458
54 P A -0.9694
55 N A -1.2739
56 Y A -0.3053
57 F A -0.1933
58 Q A -0.4330
59 A A 0.0000
60 Y A 0.0000
61 S A -1.1703
62 N A -1.1558
63 R A -1.5791
64 G A 0.0000
65 N A -2.0556
66 A A 0.0000
67 Y A 0.0000
68 A A -1.5517
69 E A -1.7328
70 L A -0.6446
71 G A -0.9506
72 E A -1.6106
73 F A -0.9219
74 D A -2.7979
75 K A -3.1223
76 A A -2.8336
77 K A -3.6739
78 E A -3.6786
79 D A 0.0000
80 S A -2.4964
81 Q A -2.3310
82 K A -2.0721
83 A A 0.0000
84 L A 0.1262
85 E A -1.4872
86 L A -0.9609
87 A A -0.3588
88 L A -0.2042
89 K A -2.3545
90 L A -1.8539
91 G A -2.3849
92 D A -3.8720
93 Q A -4.1346
94 Q A -4.4010
95 Q A -4.7961
96 Q A -4.5844
97 Q A -4.6284
98 Q A -4.3375
99 Q A -3.9519
100 E A -3.7198
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 -0.5731 3.4436 View CSV PDB
4.5 -0.6949 3.4102 View CSV PDB
5.0 -0.8627 3.3635 View CSV PDB
5.5 -1.0494 3.3114 View CSV PDB
6.0 -1.2166 3.2619 View CSV PDB
6.5 -1.3286 3.2232 View CSV PDB
7.0 -1.3689 3.2005 View CSV PDB
7.5 -1.3482 3.1934 View CSV PDB
8.0 -1.2899 3.3584 View CSV PDB
8.5 -1.2099 3.529 View CSV PDB
9.0 -1.1142 3.6996 View CSV PDB