Project name: 28f338c03bdd9ac

Status: done

Started: 2025-10-25 23:37:16
Chain sequence(s) A: RATLSCRASQSVSSRYLAWYQQKSGQAPRLLIYGASTRVTGIPDRFSGSGSGTDFTLTISRLEPEDFAVYYCQLYDNSLYTFGQGTKLEIK
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                                          (00:01:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/28f338c03bdd9ac/tmp/folded.pdb                (00:01:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:08)
Show buried residues
Minimal score value
-2.9097
Maximal score value
1.8079
Average score
-0.7758
Total score value
-70.5975
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 R A -2.4546
2 A A -1.0950
3 T A -0.5229
4 L A 0.0000
5 S A -1.0720
6 C A 0.0000
7 R A -2.8972
8 A A -1.7683
9 S A -1.4986
10 Q A -1.9075
11 S A -1.4703
12 V A 0.0000
13 S A -1.0172
14 S A -1.3593
15 R A -1.8145
16 Y A -0.6403
17 L A 0.0000
18 A A 0.0000
19 W A 0.0000
20 Y A 0.0139
21 Q A 0.0000
22 Q A -1.3621
23 K A -1.6970
24 S A -0.9988
25 G A -1.3174
26 Q A -1.9660
27 A A -1.2712
28 P A -1.3147
29 R A -1.7262
30 L A -0.1754
31 L A 0.0000
32 I A 0.0000
33 Y A 0.2061
34 G A -0.8135
35 A A 0.0000
36 S A -0.6892
37 T A -0.5417
38 R A -0.9458
39 V A -0.1294
40 T A -0.4175
41 G A -0.6835
42 I A -0.7486
43 P A -1.3427
44 D A -2.3218
45 R A -1.9837
46 F A 0.0000
47 S A -0.8791
48 G A 0.0000
49 S A -0.6786
50 G A -1.2595
51 S A -1.4748
52 G A -1.4234
53 T A -2.1404
54 D A -2.9097
55 F A 0.0000
56 T A -0.9632
57 L A 0.0000
58 T A -0.7118
59 I A 0.0000
60 S A -1.9927
61 R A -2.6817
62 L A -1.2856
63 E A -1.8221
64 P A -1.1896
65 E A -2.0180
66 D A 0.0000
67 F A -0.7698
68 A A 0.0000
69 V A -0.9867
70 Y A 0.0000
71 Y A -0.0902
72 C A 0.0000
73 Q A 0.0000
74 L A 0.7884
75 Y A 0.5157
76 D A -0.6193
77 N A -1.0461
78 S A -0.2752
79 L A 1.0633
80 Y A 1.8079
81 T A 1.4339
82 F A 1.6075
83 G A -0.2490
84 Q A -1.1215
85 G A -0.8363
86 T A -1.3061
87 K A -1.9312
88 L A -1.0368
89 E A -1.4870
90 I A 0.2663
91 K A -1.1512
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 -0.9216 3.6558 View CSV PDB
4.5 -0.9741 3.6558 View CSV PDB
5.0 -1.0374 3.6558 View CSV PDB
5.5 -1.1033 3.6558 View CSV PDB
6.0 -1.1625 3.6558 View CSV PDB
6.5 -1.2065 3.6558 View CSV PDB
7.0 -1.2318 3.6558 View CSV PDB
7.5 -1.2427 3.6558 View CSV PDB
8.0 -1.2444 3.6557 View CSV PDB
8.5 -1.2379 3.6555 View CSV PDB
9.0 -1.2216 3.6548 View CSV PDB