Project name: 23b3c43bb98dc27

Status: done

Started: 2025-05-15 06:03:09
Chain sequence(s) A: VLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRFKHLKTEAEMKASEDLKKHGVTVLTALGAILKKKGHHEAELKPLAQSHATKHKIPIKYLEFISEAIIHVLHSRHPGDFGADAQGAMNKALELFRKDIAAKYKELGY
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                                          (00:06:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/23b3c43bb98dc27/tmp/folded.pdb                (00:06:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:27)
Show buried residues
Minimal score value
-3.452
Maximal score value
1.1084
Average score
-1.1892
Total score value
-179.5679
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 1.1084
2 L A -0.1980
3 S A -1.0760
4 E A -2.3638
5 G A -1.8001
6 E A -1.7029
7 W A 0.0000
8 Q A -1.9047
9 L A -1.1087
10 V A 0.0000
11 L A -0.8073
12 H A -0.9875
13 V A 0.0000
14 W A 0.0000
15 A A -0.9585
16 K A -1.5512
17 V A 0.0000
18 E A -1.5478
19 A A -1.1602
20 D A -1.3107
21 V A -0.6236
22 A A -0.7711
23 G A -0.8480
24 H A 0.0000
25 G A 0.0000
26 Q A -1.3690
27 D A -1.2714
28 I A 0.0000
29 L A 0.0000
30 I A 0.0000
31 R A -1.8056
32 L A 0.0000
33 F A 0.0000
34 K A -2.1189
35 S A -1.3450
36 H A -1.1916
37 P A -1.8026
38 E A -1.9263
39 T A 0.0000
40 L A -2.4884
41 E A -3.3806
42 K A -2.7670
43 F A -2.4399
44 D A -3.1412
45 R A -2.5772
46 F A 0.0000
47 K A -3.4520
48 H A -2.7650
49 L A 0.0000
50 K A -2.7099
51 T A -2.0736
52 E A -2.2093
53 A A -1.5512
54 E A -2.1682
55 M A 0.0000
56 K A -2.3017
57 A A -1.6761
58 S A -2.1105
59 E A -3.0325
60 D A -2.4584
61 L A 0.0000
62 K A -2.5148
63 K A -2.5284
64 H A -1.4702
65 G A 0.0000
66 V A -0.3379
67 T A -0.1200
68 V A 0.2971
69 L A 0.0000
70 T A 0.0930
71 A A 0.1771
72 L A 0.0000
73 G A 0.0000
74 A A -0.6567
75 I A 0.0000
76 L A 0.0000
77 K A -1.7699
78 K A -2.4664
79 K A -2.2531
80 G A -1.4331
81 H A -2.3344
82 H A 0.0000
83 E A -2.8707
84 A A -1.7191
85 E A -1.7229
86 L A 0.0000
87 K A -2.6123
88 P A -1.4772
89 L A -0.7842
90 A A 0.0000
91 Q A -1.7157
92 S A -1.7056
93 H A -1.2755
94 A A 0.0000
95 T A -1.2986
96 K A -2.6234
97 H A -2.4762
98 K A -1.8425
99 I A -0.9844
100 P A -0.5557
101 I A -0.7222
102 K A -1.7142
103 Y A -1.0418
104 L A 0.0000
105 E A -2.1668
106 F A -1.2429
107 I A -0.9565
108 S A 0.0000
109 E A -2.2869
110 A A 0.0000
111 I A 0.0000
112 I A -1.1783
113 H A -1.7286
114 V A 0.0000
115 L A 0.0000
116 H A -1.5440
117 S A -1.1830
118 R A -1.4963
119 H A -1.4184
120 P A -1.2480
121 G A -1.1630
122 D A -1.5559
123 F A 0.0000
124 G A -1.3248
125 A A -1.2577
126 D A -2.0879
127 A A 0.0000
128 Q A -1.6140
129 G A -1.5193
130 A A 0.0000
131 M A 0.0000
132 N A -2.5741
133 K A -2.0557
134 A A 0.0000
135 L A 0.0000
136 E A -2.6769
137 L A -1.4508
138 F A -1.5252
139 R A -2.0273
140 K A -2.2406
141 D A -2.0937
142 I A 0.0000
143 A A -1.3762
144 A A -1.6771
145 K A -2.3905
146 Y A 0.0000
147 K A -2.3627
148 E A -2.4749
149 L A -0.9434
150 G A -0.7782
151 Y A 0.2564
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 -1.3837 0.8527 View CSV PDB
4.5 -1.464 0.8391 View CSV PDB
5.0 -1.5541 0.8229 View CSV PDB
5.5 -1.6266 0.8066 View CSV PDB
6.0 -1.6554 0.7928 View CSV PDB
6.5 -1.6272 0.7837 View CSV PDB
7.0 -1.5495 0.7794 View CSV PDB
7.5 -1.4421 0.7777 View CSV PDB
8.0 -1.3205 0.7903 View CSV PDB
8.5 -1.1907 1.0273 View CSV PDB
9.0 -1.0538 1.2535 View CSV PDB