Project name: f6298d985eaa691

Status: done

Started: 2025-10-25 21:40:44
Chain sequence(s) A: VSGSPGQSVTISCTGTSSDVGGYNYVSWYQQHPGKAPKLMIYDVSKRPSGVPDRFSGSKSGNTASLTISGLQAEDEADYYCCSYAGSYTVVF
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                                          (00:00:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f6298d985eaa691/tmp/folded.pdb                (00:00:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:27)
Show buried residues
Minimal score value
-2.9628
Maximal score value
3.0286
Average score
-0.5269
Total score value
-48.4747
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 V A 1.6745
2 S A 0.1636
3 G A -0.7427
4 S A -1.0182
5 P A -1.4025
6 G A -1.4331
7 Q A -1.8083
8 S A -1.1427
9 V A -0.0313
10 T A 0.2836
11 I A 0.6376
12 S A 0.0921
13 C A 0.1483
14 T A -0.5234
15 G A -0.3437
16 T A -0.7284
17 S A -0.7188
18 S A -0.4990
19 D A 0.2264
20 V A 0.0000
21 G A -0.8612
22 G A -0.3649
23 Y A 0.2497
24 N A -0.7089
25 Y A 0.6728
26 V A 0.0000
27 S A 0.1235
28 W A 0.0000
29 Y A -0.0387
30 Q A 0.0000
31 Q A -1.9385
32 H A -2.3423
33 P A -1.6778
34 G A -1.5200
35 K A -2.3515
36 A A -1.3969
37 P A -1.4103
38 K A -1.3841
39 L A -0.1707
40 M A 0.0000
41 I A 0.0000
42 Y A -0.9649
43 D A -1.7105
44 V A -1.1356
45 S A -1.5994
46 K A -2.5114
47 R A -2.0937
48 P A -0.8734
49 S A -0.8014
50 G A -0.8742
51 V A -0.9787
52 P A -1.3496
53 D A -2.2315
54 R A -1.4434
55 F A 0.0000
56 S A -1.0620
57 G A 0.0000
58 S A -1.0105
59 K A -1.2277
60 S A -0.8955
61 G A -1.1245
62 N A -1.1891
63 T A -0.8423
64 A A 0.0000
65 S A -0.2832
66 L A 0.0000
67 T A -0.1838
68 I A 0.0000
69 S A -1.1498
70 G A -1.2878
71 L A -1.5958
72 Q A -1.9543
73 A A -1.7443
74 E A -2.6061
75 D A 0.0000
76 E A -2.9628
77 A A -2.3020
78 D A -2.0105
79 Y A -0.7171
80 Y A 0.6568
81 C A 0.0000
82 C A 1.9683
83 S A 0.0000
84 Y A 1.8343
85 A A 1.0523
86 G A 0.7133
87 S A 0.6505
88 Y A 1.6324
89 T A 1.5925
90 V A 3.0286
91 V A 2.5486
92 F A 2.8503
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 -0.2894 5.0864 View CSV PDB
4.5 -0.3492 5.0806 View CSV PDB
5.0 -0.4183 5.0746 View CSV PDB
5.5 -0.4871 5.0685 View CSV PDB
6.0 -0.5456 5.0625 View CSV PDB
6.5 -0.584 5.0564 View CSV PDB
7.0 -0.5997 5.0505 View CSV PDB
7.5 -0.5996 5.045 View CSV PDB
8.0 -0.5899 5.0404 View CSV PDB
8.5 -0.5712 5.0372 View CSV PDB
9.0 -0.5412 5.0354 View CSV PDB