Project name: 239b8da2666b912

Status: done

Started: 2026-07-29 20:58:14
Chain sequence(s) A: EVQLVESGGGLVQAGGSLRLSCAASGSTFSQYTMGWFRQGPGNERDFVAAIGGSGESTYSQSVKGRFTISRNNAKNTVYLQMNSLRPDDTAVYVCAARRYFGTYSPALPSSYDNWGQGTLVTVSS
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                                          (00:00:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/239b8da2666b912/tmp/folded.pdb                (00:00:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:10)
Show buried residues
Minimal score value
-3.633
Maximal score value
1.8529
Average score
-0.672
Total score value
-84.0061
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 E A -2.5008
2 V A 0.0000
3 Q A -1.5060
4 L A 0.0000
5 V A 1.0911
6 E A 0.3743
7 S A -0.1421
8 G A -0.7156
9 G A 0.1313
10 G A 0.6548
11 L A 1.3841
12 V A 0.0000
13 Q A -1.3777
14 A A -1.6416
15 G A -1.4866
16 G A -1.0170
17 S A -1.2787
18 L A -0.9371
19 R A -1.9186
20 L A 0.0000
21 S A -0.3784
22 C A 0.0000
23 A A -0.2107
24 A A 0.0000
25 S A -1.1121
26 G A -1.3839
27 S A -1.3281
28 T A -0.8318
29 F A 0.0000
30 S A -1.0860
31 Q A -0.8695
32 Y A 0.0000
33 T A 0.0000
34 M A 0.0000
35 G A 0.0000
36 W A 0.0000
37 F A 0.0000
38 R A -1.4587
39 Q A -2.0194
40 G A -1.8829
41 P A -1.4276
42 G A -1.9416
43 N A -2.9601
44 E A -3.6330
45 R A -3.0490
46 D A -2.7654
47 F A 0.0000
48 V A 0.0000
49 A A 0.0000
50 A A 0.0000
51 I A 0.0000
52 G A 0.0000
53 G A -1.0447
54 S A -1.0732
55 G A -1.3970
56 E A -1.8085
57 S A -1.0084
58 T A -0.7235
59 Y A -0.7570
60 S A -1.3050
61 Q A -1.8926
62 S A -1.3245
63 V A 0.0000
64 K A -2.4027
65 G A -1.6755
66 R A -1.3335
67 F A 0.0000
68 T A -0.8411
69 I A 0.0000
70 S A -0.6756
71 R A -1.2066
72 N A -1.8214
73 N A -2.1431
74 A A -1.5842
75 K A -2.4757
76 N A -2.0264
77 T A 0.0000
78 V A 0.0000
79 Y A -0.5692
80 L A 0.0000
81 Q A -1.1176
82 M A 0.0000
83 N A -1.5494
84 S A -1.3563
85 L A 0.0000
86 R A -2.6679
87 P A -2.0473
88 D A -2.3757
89 D A 0.0000
90 T A -0.5373
91 A A 0.0000
92 V A 0.4006
93 Y A 0.0000
94 V A 0.0000
95 C A 0.0000
96 A A 0.0000
97 A A 0.0000
98 R A -1.0116
99 R A -0.9280
100 Y A 1.1104
101 F A 1.8529
102 G A 0.6376
103 T A 0.3566
104 Y A 0.6030
105 S A 0.2047
106 P A 0.1865
107 A A 0.2176
108 L A 0.6039
109 P A -0.5897
110 S A -0.3373
111 S A 0.0000
112 Y A 0.0000
113 D A -2.3664
114 N A -1.6592
115 W A -0.5420
116 G A -0.3528
117 Q A -0.9533
118 G A -0.0694
119 T A 0.4753
120 L A 1.6591
121 V A 0.0000
122 T A 0.2668
123 V A 0.0000
124 S A -0.8719
125 S A -0.9342
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 -0.5498 3.989 View CSV PDB
4.5 -0.5852 3.989 View CSV PDB
5.0 -0.6297 3.989 View CSV PDB
5.5 -0.6758 3.989 View CSV PDB
6.0 -0.7155 3.989 View CSV PDB
6.5 -0.7436 3.989 View CSV PDB
7.0 -0.7601 3.989 View CSV PDB
7.5 -0.7691 3.9889 View CSV PDB
8.0 -0.7741 3.9888 View CSV PDB
8.5 -0.7758 3.9882 View CSV PDB
9.0 -0.773 3.9865 View CSV PDB