Project name: 71841b45cd335cf

Status: done

Started: 2026-04-28 06:30:19
Chain sequence(s) A: VLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRFKHLKTEAEMKASEDLKKHGVTVLTALGAILKKKGHHEAELKPLAQSHATKHKIPIKYLEFISEAIIHVLHSRHPGDFGADAQGAMNKALELFRKDIAAKYKELGYQG
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.  (00:00:12)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:12)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:06:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/71841b45cd335cf/tmp/folded.pdb                (00:06:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:48)
Show buried residues
Minimal score value
-3.3783
Maximal score value
1.2748
Average score
-1.2609
Total score value
-192.9238
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 1.2748
2 L A 0.0000
3 S A -1.0246
4 E A -2.2902
5 G A -1.6870
6 E A -1.6725
7 W A 0.0000
8 Q A -1.8567
9 L A -1.3802
10 V A 0.0000
11 L A -0.9897
12 H A -1.4087
13 V A 0.0000
14 W A 0.0000
15 A A -1.0708
16 K A -1.8542
17 V A 0.0000
18 E A -1.7798
19 A A -1.4438
20 D A -1.9286
21 V A -0.9758
22 A A -1.1394
23 G A -0.9597
24 H A 0.0000
25 G A 0.0000
26 Q A 0.0000
27 D A -0.9283
28 I A 0.0000
29 L A 0.0000
30 I A 0.0000
31 R A -1.5290
32 L A 0.0000
33 F A 0.0000
34 K A -1.9777
35 S A -1.1322
36 H A -1.1894
37 P A -1.8744
38 E A -1.7672
39 T A 0.0000
40 L A -2.3600
41 E A -3.2313
42 K A -2.6308
43 F A -2.4802
44 D A -3.3783
45 R A -3.0918
46 F A 0.0000
47 K A -3.2666
48 H A -2.7539
49 L A 0.0000
50 K A -2.6555
51 T A -2.0776
52 E A -2.1868
53 A A -1.6466
54 E A -2.2565
55 M A 0.0000
56 K A -2.6652
57 A A -1.8533
58 S A -2.2025
59 E A -3.0834
60 D A -2.4618
61 L A 0.0000
62 K A -2.6100
63 K A -2.5763
64 H A -1.3433
65 G A 0.0000
66 V A -0.2583
67 T A -0.1161
68 V A 0.3358
69 L A 0.0000
70 T A 0.1061
71 A A 0.1237
72 L A 0.0000
73 G A 0.0000
74 A A -0.8689
75 I A 0.0000
76 L A 0.0000
77 K A -2.2081
78 K A -2.7611
79 K A -2.4570
80 G A -1.6199
81 H A -2.4639
82 H A 0.0000
83 E A -2.8305
84 A A -1.7360
85 E A -1.8522
86 L A 0.0000
87 K A -2.2695
88 P A -1.4992
89 L A -0.8119
90 A A 0.0000
91 Q A -1.8459
92 S A -1.8407
93 H A -1.6922
94 A A 0.0000
95 T A -1.7056
96 K A -2.8478
97 H A -2.6814
98 K A -2.6896
99 I A -1.3812
100 P A -1.1019
101 I A -1.2086
102 K A -1.5444
103 Y A -0.8850
104 L A 0.0000
105 E A -1.7645
106 F A -0.9185
107 I A -0.7267
108 S A 0.0000
109 E A -1.7771
110 A A 0.0000
111 I A 0.0000
112 I A -1.0641
113 H A -1.7903
114 V A 0.0000
115 L A 0.0000
116 H A -1.8315
117 S A -1.4617
118 R A -2.3713
119 H A -2.0554
120 P A -1.7959
121 G A -1.8269
122 D A -2.6817
123 F A 0.0000
124 G A -1.6608
125 A A -1.4708
126 D A -2.1371
127 A A 0.0000
128 Q A -1.8777
129 G A -1.5837
130 A A 0.0000
131 M A 0.0000
132 N A -1.9129
133 K A -1.5918
134 A A 0.0000
135 L A 0.0000
136 E A -2.5839
137 L A -1.2638
138 F A 0.0000
139 R A -1.9520
140 K A -2.2427
141 D A -1.8152
142 I A 0.0000
143 A A -1.7934
144 A A -1.8088
145 K A -2.1173
146 Y A 0.0000
147 K A -3.0071
148 E A -2.6746
149 L A -1.2781
150 G A -1.3879
151 Y A -1.0983
152 Q A -2.0981
153 G A -1.4941
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 -1.431 0.815 View CSV PDB
4.5 -1.5083 0.7726 View CSV PDB
5.0 -1.596 0.7182 View CSV PDB
5.5 -1.6682 0.6655 View CSV PDB
6.0 -1.7017 0.6315 View CSV PDB
6.5 -1.6842 0.6309 View CSV PDB
7.0 -1.6202 0.6643 View CSV PDB
7.5 -1.5265 0.7189 View CSV PDB
8.0 -1.4179 0.7827 View CSV PDB
8.5 -1.3005 0.8496 View CSV PDB
9.0 -1.1751 0.9501 View CSV PDB