Project name: 408242945d223cb

Status: done

Started: 2026-07-29 22:22:23
Chain sequence(s) A: EVQLVESGGGLVQAGGSLRLSCAASGSTFSQYTMGWFRQGPGNERDFVAAIGGSGESTYSQSVKGRFTISRNNAKNTVYLQMNSLRPDDTAVYVCAARRYFGTYSPALPSSYDNWGQGTQVTVSS
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]                                                (00:00:11)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:11)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:11)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:11)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:11)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:11)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/408242945d223cb/tmp/folded.pdb                (00:00:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:16)
Show buried residues
Minimal score value
-3.33
Maximal score value
1.7346
Average score
-0.7603
Total score value
-95.0346
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 -2.5322
2 V A 0.0000
3 Q A -1.5138
4 L A 0.0000
5 V A 1.0619
6 E A 0.0297
7 S A -0.5531
8 G A -1.1789
9 G A -0.8649
10 G A -0.1125
11 L A 0.9649
12 V A 0.0000
13 Q A -1.4690
14 A A -1.7435
15 G A -1.5419
16 G A -1.0328
17 S A -1.3526
18 L A -0.9400
19 R A -2.1546
20 L A 0.0000
21 S A -0.4705
22 C A 0.0000
23 A A -0.2343
24 A A -0.7249
25 S A -1.1512
26 G A -1.4525
27 S A -1.4025
28 T A -0.9772
29 F A 0.0000
30 S A -1.2552
31 Q A -1.2699
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 -1.4001
39 Q A -2.0150
40 G A -1.8702
41 P A -1.2874
42 G A -1.9439
43 N A -2.8246
44 E A -3.3300
45 R A -2.3530
46 D A -1.9068
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 -1.2003
54 S A -1.1714
55 G A -1.4740
56 E A -1.9989
57 S A -1.0704
58 T A -0.7508
59 Y A -0.7359
60 S A 0.0000
61 Q A -1.8478
62 S A -1.2356
63 V A 0.0000
64 K A -2.4051
65 G A -1.6790
66 R A -1.3816
67 F A 0.0000
68 T A -0.9192
69 I A 0.0000
70 S A -0.7183
71 R A -1.1525
72 N A -1.7327
73 N A -2.0084
74 A A -1.4962
75 K A -2.4329
76 N A -2.0531
77 T A 0.0000
78 V A 0.0000
79 Y A -0.6796
80 L A 0.0000
81 Q A -1.3973
82 M A 0.0000
83 N A -1.5077
84 S A -1.3724
85 L A 0.0000
86 R A -2.9722
87 P A -2.2266
88 D A -2.5251
89 D A 0.0000
90 T A -1.1154
91 A A -0.7691
92 V A -0.7821
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 -1.1280
99 R A -1.1765
100 Y A 0.8744
101 F A 1.7346
102 G A 0.6044
103 T A 0.3509
104 Y A 0.6637
105 S A 0.3784
106 P A 0.3260
107 A A 0.5081
108 L A 1.0978
109 P A -0.2330
110 S A -0.1917
111 S A -0.3039
112 Y A 0.0000
113 D A -2.4047
114 N A -1.6899
115 W A -0.5177
116 G A -0.3364
117 Q A -0.9523
118 G A -0.6736
119 T A -0.8451
120 Q A -1.0995
121 V A 0.0000
122 T A -0.4754
123 V A 0.0000
124 S A -0.9377
125 S A -0.9934
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 -0.6284 3.8486 View CSV PDB
4.5 -0.6664 3.8486 View CSV PDB
5.0 -0.712 3.8486 View CSV PDB
5.5 -0.7581 3.8486 View CSV PDB
6.0 -0.7974 3.8486 View CSV PDB
6.5 -0.8245 3.8486 View CSV PDB
7.0 -0.8394 3.8485 View CSV PDB
7.5 -0.8459 3.8485 View CSV PDB
8.0 -0.8472 3.8483 View CSV PDB
8.5 -0.8438 3.8477 View CSV PDB
9.0 -0.8349 3.8459 View CSV PDB