Project name: cb8dba35a8512b1 [mutate: FA53A]

Status: done

Started: 2025-12-30 22:17:33
Chain sequence(s) A: SGLQQYLKATTNCQVTNAQIQALATKITSGKTSAYDKAVAIFNWVRDNISYSFYYNTKRGAVGTLNAKSGNCVDTTHLLIALSRAAGIPARYRHGTCKFTSGNTYGHVWAQIWVDGKWYAADATSSRNSFGVINNWNTATYTLKGTYASLSF
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 FA53A
Energy difference between WT (input) and mutated protein (by FoldX) 0.91071 kcal/mol
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]       FoldX:    Building mutant model                                                       (00:00:48)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a735b6e83aeaa8f/tmp/folded.pdb                (00:00:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:49)
Show buried residues
Minimal score value
-2.6496
Maximal score value
1.1136
Average score
-0.5664
Total score value
-86.0939
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 S A -0.8268
2 G A -0.9104
3 L A -0.8296
4 Q A -1.7589
5 Q A -1.8943
6 Y A -1.0026
7 L A -0.9809
8 K A -2.0170
9 A A -1.0398
10 T A -0.6968
11 T A -0.3043
12 N A -0.7475
13 C A 0.0000
14 Q A -0.8273
15 V A 0.0000
16 T A -0.7836
17 N A -0.7845
18 A A -0.6712
19 Q A -1.1100
20 I A 0.0000
21 Q A -1.1131
22 A A -0.8961
23 L A -0.7394
24 A A 0.0000
25 T A -1.2141
26 K A -1.7688
27 I A -0.8134
28 T A -1.2385
29 S A -1.2399
30 G A -1.3852
31 K A -1.5540
32 T A -0.9569
33 S A -1.0693
34 A A -0.8534
35 Y A -0.7451
36 D A -1.7012
37 K A -1.1842
38 A A 0.0000
39 V A -0.1490
40 A A -0.3963
41 I A 0.0000
42 F A 0.0000
43 N A -0.8710
44 W A -0.7227
45 V A 0.0000
46 R A -1.6555
47 D A -2.4341
48 N A -2.0045
49 I A 0.0000
50 S A -0.6605
51 Y A 0.6002
52 S A 0.4631
53 A A 0.5254 mutated: FA53A
54 Y A 0.5267
55 Y A 0.6611
56 N A -0.8461
57 T A -1.3413
58 K A -2.4218
59 R A -2.6496
60 G A 0.0000
61 A A 0.0000
62 V A -0.8861
63 G A -1.5119
64 T A 0.0000
65 L A 0.0000
66 N A -1.8983
67 A A -1.4543
68 K A -1.8101
69 S A -0.9931
70 G A 0.0000
71 N A 0.0000
72 C A 0.0000
73 V A 0.0000
74 D A 0.0000
75 T A 0.0000
76 T A 0.0000
77 H A 0.0000
78 L A 0.0000
79 L A 0.0000
80 I A 0.0000
81 A A 0.0000
82 L A 0.0000
83 S A 0.0000
84 R A 0.0000
85 A A -0.5258
86 A A -0.2721
87 G A -0.5477
88 I A 0.0000
89 P A -0.3787
90 A A 0.0000
91 R A -0.2149
92 Y A 0.0000
93 R A -0.3497
94 H A 0.0000
95 G A 0.0000
96 T A -0.1265
97 C A 0.0000
98 K A -1.5737
99 F A -1.0648
100 T A -1.0512
101 S A -0.8877
102 G A -1.2466
103 N A -1.1991
104 T A -0.5493
105 Y A 0.5494
106 G A -0.0674
107 H A 0.0000
108 V A 0.0000
109 W A 0.0000
110 A A 0.0000
111 Q A -0.2344
112 I A 0.0000
113 W A -0.5187
114 V A 0.0000
115 D A -2.2671
116 G A -1.9975
117 K A -2.1323
118 W A -0.8041
119 Y A -0.0667
120 A A 0.4051
121 A A 0.0000
122 D A 0.0000
123 A A 0.0000
124 T A -0.3756
125 S A -1.0235
126 S A -1.6906
127 R A -1.9088
128 N A 0.0000
129 S A -0.1875
130 F A 0.0000
131 G A 0.7117
132 V A 1.1136
133 I A -0.0036
134 N A -1.0501
135 N A -1.1020
136 W A 0.0000
137 N A -1.4115
138 T A -0.5226
139 A A -0.3813
140 T A -0.3221
141 Y A -0.1165
142 T A -0.0729
143 L A 0.1181
144 K A -1.2760
145 G A -0.5729
146 T A -0.2076
147 Y A -0.0937
148 A A -0.4724
149 S A -0.4130
150 L A 0.0000
151 S A -0.1238
152 F A 0.0000
Download PDB file
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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 -0.6263 0.9902 View CSV PDB
4.5 -0.6467 0.9902 View CSV PDB
5.0 -0.6683 0.9902 View CSV PDB
5.5 -0.6857 0.9902 View CSV PDB
6.0 -0.6911 0.9902 View CSV PDB
6.5 -0.6769 0.9902 View CSV PDB
7.0 -0.6442 1.0169 View CSV PDB
7.5 -0.6005 1.0861 View CSV PDB
8.0 -0.5514 1.1607 View CSV PDB
8.5 -0.4982 1.236 View CSV PDB
9.0 -0.4396 1.308 View CSV PDB