Project name: 6c5f011e0b97636

Status: done

Started: 2025-12-30 05:22:32
Chain sequence(s) A: VVLAALLQGVQAQVRLVETGGGLVQAGGSLSLSCAASSRIFEWRTMAWFRQAPGKEREFVAAISASGRQTNYADSVKGRFTISRDNVKNVVSLQMTSLKDEDAAVYYCAEGPVNTFTSMERDFASWGQGTQVTVSS
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6c5f011e0b97636/tmp/folded.pdb                (00:01:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:42)
Show buried residues
Minimal score value
-3.483
Maximal score value
3.4044
Average score
-0.6145
Total score value
-83.5669
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 3.0479
2 V A 3.4044
3 L A 3.1184
4 A A 2.1690
5 A A 1.7714
6 L A 2.1286
7 L A 1.8870
8 Q A 0.1477
9 G A 0.2160
10 V A 0.7415
11 Q A -0.8721
12 A A -0.9972
13 Q A -1.5338
14 V A -1.3486
15 R A -1.9315
16 L A 0.0000
17 V A -0.1617
18 E A -0.3456
19 T A -0.4443
20 G A -0.5380
21 G A -0.5552
22 G A 0.0948
23 L A 0.9864
24 V A 0.0000
25 Q A -1.4654
26 A A -1.7301
27 G A -1.4035
28 G A -0.7405
29 S A -0.7604
30 L A -0.2607
31 S A -0.6836
32 L A 0.0000
33 S A -0.3017
34 C A 0.0000
35 A A -0.4818
36 A A 0.0000
37 S A -1.2190
38 S A 0.0000
39 R A -1.6323
40 I A -0.4072
41 F A 0.0000
42 E A -1.7796
43 W A -0.3712
44 R A -0.2242
45 T A 0.0000
46 M A 0.0000
47 A A 0.0000
48 W A 0.0000
49 F A 0.0000
50 R A 0.0000
51 Q A -2.0276
52 A A -1.9477
53 P A -1.3842
54 G A -1.9289
55 K A -3.3145
56 E A -3.4830
57 R A -2.6601
58 E A -2.0979
59 F A -0.6232
60 V A 0.0000
61 A A 0.0000
62 A A 0.0000
63 I A 0.0000
64 S A 0.0000
65 A A -1.0320
66 S A -1.5156
67 G A -1.9537
68 R A -2.5955
69 Q A -2.1763
70 T A -1.2410
71 N A -1.1011
72 Y A -1.1368
73 A A -1.5043
74 D A -2.4982
75 S A -1.6854
76 V A 0.0000
77 K A -2.6861
78 G A -1.6796
79 R A -1.4217
80 F A 0.0000
81 T A -0.9075
82 I A 0.0000
83 S A -0.7515
84 R A -0.9787
85 D A -1.1663
86 N A -1.0115
87 V A 0.1738
88 K A -1.4569
89 N A -1.3779
90 V A -0.6308
91 V A 0.0000
92 S A -0.5343
93 L A 0.0000
94 Q A -1.1000
95 M A 0.0000
96 T A -0.7633
97 S A -0.9055
98 L A 0.0000
99 K A -2.8974
100 D A -3.4013
101 E A -3.0060
102 D A 0.0000
103 A A -1.3558
104 A A 0.0000
105 V A -0.5906
106 Y A 0.0000
107 Y A -0.3697
108 C A 0.0000
109 A A 0.0000
110 E A 0.0000
111 G A 0.0000
112 P A 0.0384
113 V A 0.2612
114 N A -0.8138
115 T A -0.0190
116 F A 0.3850
117 T A 0.0433
118 S A 0.0608
119 M A -0.0786
120 E A -1.4712
121 R A -2.1294
122 D A -1.2912
123 F A 0.0000
124 A A -0.4165
125 S A -0.3578
126 W A -0.1996
127 G A -0.7071
128 Q A -1.2500
129 G A -0.7710
130 T A -0.8879
131 Q A -1.0730
132 V A 0.0000
133 T A -0.5183
134 V A -1.1168
135 S A -0.9007
136 S A -1.1520
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 -0.4923 3.7727 View CSV PDB
4.5 -0.5487 3.7727 View CSV PDB
5.0 -0.6137 3.7727 View CSV PDB
5.5 -0.6773 3.7727 View CSV PDB
6.0 -0.728 3.7727 View CSV PDB
6.5 -0.757 3.7727 View CSV PDB
7.0 -0.7646 3.7727 View CSV PDB
7.5 -0.7581 3.7727 View CSV PDB
8.0 -0.7433 3.7727 View CSV PDB
8.5 -0.7214 3.7727 View CSV PDB
9.0 -0.6918 3.7727 View CSV PDB