Project name: e7e872c4f6014df

Status: done

Started: 2025-10-25 20:30:14
Chain sequence(s) A: PVTLGQPASISCRSSQSLVHSDGNTYLSWLQQRPGQPPRLLIYKISNRFSGVPDRFSGSGAGTDFTLKISRVEAEDVGVYYCMQATQFPHEMYTFG
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                                          (00:01:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e7e872c4f6014df/tmp/folded.pdb                (00:01:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:02)
Show buried residues
Minimal score value
-2.9582
Maximal score value
2.2718
Average score
-0.4707
Total score value
-45.184
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 0.7263
2 V A 1.6887
3 T A 0.5113
4 L A 0.3660
5 G A -1.0935
6 Q A -1.5809
7 P A -1.5546
8 A A -0.5842
9 S A -0.3128
10 I A 0.0860
11 S A -0.9278
12 C A -1.3761
13 R A -2.9105
14 S A -2.0181
15 S A -1.5369
16 Q A -1.8273
17 S A -1.0385
18 L A 0.0000
19 V A 0.4974
20 H A -0.3785
21 S A -1.0796
22 D A -2.0665
23 G A -1.2074
24 N A -0.8844
25 T A 0.0000
26 Y A 0.1958
27 L A 0.0000
28 S A 0.2183
29 W A 0.0000
30 L A 0.1612
31 Q A 0.0000
32 Q A -0.5302
33 R A -1.0111
34 P A -0.7967
35 G A -1.4304
36 Q A -2.0561
37 P A -1.4947
38 P A -1.1210
39 R A -1.3231
40 L A -0.1107
41 L A 0.0000
42 I A 0.0000
43 Y A 0.1216
44 K A -0.8778
45 I A -0.4945
46 S A -0.6817
47 N A -0.9296
48 R A -1.0318
49 F A 0.2843
50 S A -0.1825
51 G A -0.6543
52 V A 0.0000
53 P A -1.1858
54 D A -2.3802
55 R A -2.0678
56 F A 0.0000
57 S A -1.3069
58 G A 0.0000
59 S A -0.9654
60 G A -1.0560
61 A A -0.6400
62 G A -0.8242
63 T A -1.8085
64 D A -2.8375
65 F A 0.0000
66 T A -1.0452
67 L A 0.0000
68 K A -1.5287
69 I A 0.0000
70 S A -2.2260
71 R A -2.9582
72 V A 0.0000
73 E A -1.5562
74 A A -0.4785
75 E A -1.1532
76 D A 0.0000
77 V A 1.4000
78 G A 0.8059
79 V A 1.6943
80 Y A 1.0574
81 Y A 1.0240
82 C A 0.0000
83 M A 1.1604
84 Q A 0.6017
85 A A 0.1937
86 T A 0.0000
87 Q A -0.1624
88 F A 0.8765
89 P A -0.1453
90 H A -0.9552
91 E A -1.2539
92 M A 0.8636
93 Y A 1.7457
94 T A 1.4568
95 F A 2.2718
96 G A 0.4462
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 -0.1989 4.8855 View CSV PDB
4.5 -0.2518 4.8855 View CSV PDB
5.0 -0.3142 4.8855 View CSV PDB
5.5 -0.3773 4.8855 View CSV PDB
6.0 -0.4321 4.8855 View CSV PDB
6.5 -0.4718 4.8855 View CSV PDB
7.0 -0.4957 4.8855 View CSV PDB
7.5 -0.5093 4.8854 View CSV PDB
8.0 -0.5164 4.8854 View CSV PDB
8.5 -0.5167 4.8851 View CSV PDB
9.0 -0.5092 4.8841 View CSV PDB