Project name: 6900a85087f1a00 [mutate: AE22A, LA21A, LA23A]

Status: done

Started: 2026-05-07 18:20:54
Chain sequence(s) A: LVVLVAAGELEEALALVEAALALGVEEVVVEAAEVEALEALAAAGVEAVELAAGEAEELAALLEAAAALGAEEVVVAAGELEVLELALELGAVALVVAAGEVEEALALVAALEELGAEEVVVAVEEAEALEALLAAGAEAVLVAAGEAEEALALVALAEAGGAEEVVVEVEELELLEALAAA
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
Mutated residues LA21A,AE22A,LA23A
Energy difference between WT (input) and mutated protein (by FoldX) 3.67821 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure
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]       FoldX:    Building mutant model                                                       (00:01:12)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ce7450fc388e1bb/tmp/folded.pdb                (00:01:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:26)
Show buried residues
Minimal score value
-3.7589
Maximal score value
0.599
Average score
-1.2293
Total score value
-223.7262
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 L A 0.5990
2 V A 0.1928
3 V A 0.0000
4 L A 0.0000
5 V A 0.0000
6 A A -1.6715
7 A A -2.5199
8 G A -2.2713
9 E A -3.0460
10 L A -2.3938
11 E A -3.0716
12 E A -3.7589
13 A A 0.0000
14 L A -1.4103
15 A A -1.4988
16 L A 0.0000
17 V A -1.2210
18 E A -2.2565
19 A A -1.5527
20 A A 0.0000
21 A A -1.9212 mutated: LA21A
22 E A -2.3350 mutated: AE22A
23 A A -1.7724 mutated: LA23A
24 G A -1.6919
25 V A -1.2832
26 E A -1.8948
27 E A -1.5144
28 V A -0.9010
29 V A 0.0000
30 V A 0.0000
31 E A -0.8563
32 A A 0.0000
33 A A -1.4446
34 E A -2.6634
35 V A -2.0650
36 E A -2.7190
37 A A -2.2870
38 L A 0.0000
39 E A -2.3214
40 A A -1.3046
41 L A 0.0000
42 A A -1.2157
43 A A -0.6125
44 A A -0.7380
45 G A -1.1093
46 V A 0.0000
47 E A -2.8248
48 A A 0.0000
49 V A 0.0000
50 E A 0.0000
51 L A 0.0000
52 A A -0.8754
53 A A -1.7650
54 G A -2.2097
55 E A -3.4983
56 A A -2.6076
57 E A -3.2275
58 E A -3.4647
59 L A 0.0000
60 A A -1.6603
61 A A -1.7546
62 L A 0.0000
63 L A 0.0000
64 E A -1.6269
65 A A -1.3353
66 A A 0.0000
67 A A -0.9179
68 A A -0.4603
69 L A -0.6297
70 G A -1.3377
71 A A -1.8953
72 E A -2.7495
73 E A -2.0551
74 V A 0.0000
75 V A 0.0000
76 V A 0.0000
77 A A -0.3824
78 A A -1.1404
79 G A -1.7009
80 E A -2.5579
81 L A -1.4980
82 E A -2.5474
83 V A 0.0000
84 L A 0.0000
85 E A -1.4949
86 L A -1.0738
87 A A 0.0000
88 L A -0.7707
89 E A -1.4342
90 L A -0.5136
91 G A -0.6554
92 A A 0.0000
93 V A 0.0074
94 A A 0.0000
95 L A 0.0000
96 V A 0.0000
97 V A 0.0000
98 A A -0.9498
99 A A -1.6453
100 G A -2.0140
101 E A -2.9791
102 V A -2.2666
103 E A -3.0593
104 E A -3.1727
105 A A 0.0000
106 L A -0.9870
107 A A -1.0124
108 L A -0.9120
109 V A -0.6371
110 A A -0.8472
111 A A -0.7558
112 L A 0.0000
113 E A -2.9285
114 E A -2.4321
115 L A -1.1050
116 G A -1.7596
117 A A 0.0000
118 E A -2.5919
119 E A -2.0849
120 V A 0.0000
121 V A 0.0000
122 V A 0.0000
123 A A -0.6472
124 V A 0.0000
125 E A -3.2038
126 E A -3.7308
127 A A -2.7670
128 E A -3.1974
129 A A 0.0000
130 L A 0.0000
131 E A -2.6610
132 A A -1.5247
133 L A 0.0000
134 L A -1.3292
135 A A -0.7197
136 A A -0.6074
137 G A -0.9136
138 A A -1.1751
139 E A -2.1290
140 A A 0.0000
141 V A 0.0000
142 L A 0.0000
143 V A 0.0000
144 A A -1.7373
145 A A -2.4439
146 G A -2.5638
147 E A -3.1834
148 A A -2.9181
149 E A -3.0187
150 E A -3.4915
151 A A 0.0000
152 L A -0.7842
153 A A -0.6749
154 L A 0.0000
155 V A -0.2885
156 A A -0.3908
157 L A -0.5383
158 A A 0.0000
159 E A -2.1388
160 A A -1.2051
161 G A -1.7817
162 G A -1.9852
163 A A -2.3040
164 E A -2.7009
165 E A -1.5293
166 V A 0.0000
167 V A 0.3745
168 V A 0.0000
169 E A -1.2282
170 V A 0.0000
171 E A -3.2485
172 E A -3.5392
173 L A -2.0236
174 E A -3.0482
175 L A 0.0000
176 L A 0.0000
177 E A -2.4143
178 A A -1.5896
179 L A 0.0000
180 A A -0.9455
181 A A -0.3732
182 A A -0.0768
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 -0.0312 1.4754 View CSV PDB
4.5 -0.1974 1.3538 View CSV PDB
5.0 -0.4478 1.1846 View CSV PDB
5.5 -0.7453 1.1228 View CSV PDB
6.0 -1.0426 1.0602 View CSV PDB
6.5 -1.292 1.0068 View CSV PDB
7.0 -1.4567 0.9713 View CSV PDB
7.5 -1.5388 0.954 View CSV PDB
8.0 -1.5714 0.9473 View CSV PDB
8.5 -1.5826 0.945 View CSV PDB
9.0 -1.5863 0.9443 View CSV PDB