Project name: ab55c6a85aaedd4

Status: done

Started: 2025-12-12 07:25:44
Chain sequence(s) G: VQLVESGGGLVQAGGSLSLSCSASGRSLSNYYMGWFRQAPGKERELLGNISWRGYNIYYKDSVKGRFTISRDDAKNTIYLQMNRLKPEDTAVYYCAASILPLSDDPGWNTYWGQGTQVTVS
input PDB
Selected Chain(s) G
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 G 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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ab55c6a85aaedd4/tmp/folded.pdb                (00:02:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:30)
Show buried residues
Minimal score value
-3.6497
Maximal score value
1.9446
Average score
-0.6666
Total score value
-80.6539
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
2 V G -0.3829
3 Q G -0.7647
4 L G 0.0000
5 V G 0.5892
6 E G 0.0000
7 S G -0.4737
8 G G -0.6941
9 G G -0.4931
10 G G 0.1992
11 L G 1.0556
12 V G 0.0220
13 Q G -1.3826
14 A G -1.6922
15 G G -1.9511
16 G G -1.3905
17 S G -1.4353
18 L G -0.4814
19 S G -0.7423
20 L G 0.0000
21 S G -0.1724
22 C G 0.0000
23 S G -0.3998
24 A G -0.7196
25 S G -1.0725
26 G G -1.5529
27 R G -2.2494
28 S G -1.5204
29 L G 0.0000
30 S G -0.9799
31 N G -0.7959
32 Y G 0.6089
33 Y G 0.9422
34 M G 0.0000
35 G G 0.0000
36 W G 0.0000
37 F G 0.0000
38 R G 0.0000
39 Q G -2.1908
40 A G -2.0742
41 P G -1.5365
42 G G -2.0266
43 K G -3.3702
44 E G -3.6497
45 R G -3.4990
46 E G -2.4918
47 L G 0.0000
48 L G 0.0000
49 G G 0.0000
50 N G 0.0000
51 I G 0.0000
52 S G 0.0000
53 W G -0.2864
54 R G -1.4997
55 G G -0.1568
56 Y G 0.8371
57 N G 0.4999
58 I G 1.9446
59 Y G 0.8652
60 Y G -0.3881
61 K G -1.5634
62 D G -2.5904
63 S G -1.7322
64 V G 0.0000
65 K G -2.6437
66 G G -1.8125
67 R G -1.8096
68 F G 0.0000
69 T G -0.6538
70 I G 0.0000
71 S G -0.3693
72 R G -0.9762
73 D G -1.4206
74 D G -1.4803
75 A G -1.1314
76 K G -2.0924
77 N G -1.3974
78 T G 0.0000
79 I G 0.0000
80 Y G -0.2010
81 L G 0.0000
82 Q G -1.2272
83 M G 0.0000
84 N G -2.1367
85 R G -2.6363
86 L G 0.0000
87 K G -2.5301
88 P G -1.8233
89 E G -2.2700
90 D G 0.0000
91 T G -0.9292
92 A G 0.0000
93 V G -0.5265
94 Y G 0.0000
95 Y G 0.0400
96 C G 0.0000
97 A G 0.0000
98 A G 0.0000
99 S G 0.0000
100 I G 1.3520
101 L G 1.5991
102 P G 0.9385
103 L G 0.0000
104 S G -1.5622
105 D G -3.0748
106 D G -2.9972
107 P G -1.4374
108 G G -0.7235
109 W G 0.4134
110 N G -0.2584
111 T G 0.4908
112 Y G 0.6201
113 W G 0.5331
114 G G -0.0043
115 Q G -0.8485
116 G G 0.0000
117 T G -0.6914
118 Q G -0.9643
119 V G 0.0000
120 T G -0.2925
121 V G 0.0000
122 S G -0.8803
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 -0.5075 3.3187 View CSV PDB
4.5 -0.5515 3.3187 View CSV PDB
5.0 -0.6008 3.3187 View CSV PDB
5.5 -0.647 3.3187 View CSV PDB
6.0 -0.6814 3.3187 View CSV PDB
6.5 -0.6979 3.3187 View CSV PDB
7.0 -0.6981 3.3187 View CSV PDB
7.5 -0.6878 3.3187 View CSV PDB
8.0 -0.6707 3.3187 View CSV PDB
8.5 -0.6467 3.3186 View CSV PDB
9.0 -0.6156 3.3184 View CSV PDB