Project name: bc45ff6959aa7e6 [mutate: FA54A, RA154A, FA9A, MA144A]

Status: done

Started: 2026-03-29 15:57:17
Chain sequence(s) A: MHQKRTAMFQDPQERPRKLPQLCTELQTTIHDIILECVYCKQQLLRREVYDFAFRDLCIVYRDGNPYAVCDKCLKFYSKISEYRHYCYSLYGTTLEQQYNKPLCDLLIRCINCQKPLCPEEKQRHLDKKQRFHNIRGRWTGRCMSCCRSSRTRRETQL
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 FA9A,RA154A,FA54A,MA144A
Energy difference between WT (input) and mutated protein (by FoldX) 4.6751 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 partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:20)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b813965bd3c1ee4/tmp/folded.pdb                (00:01:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:34)
Show buried residues
Minimal score value
-4.431
Maximal score value
1.06
Average score
-1.0243
Total score value
-161.8336
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 M A 0.0302
2 H A -1.8230
3 Q A -2.7467
4 K A -3.3318
5 R A -3.3641
6 T A -1.8839
7 A A -1.6748
8 M A -0.6185
9 A A 0.0000 mutated: FA9A
10 Q A -2.5356
11 D A -2.3432
12 P A -2.0540
13 Q A -2.6857
14 E A -3.1330
15 R A -2.5302
16 P A 0.0000
17 R A -1.8567
18 K A -1.4869
19 L A 0.0000
20 P A -1.1517
21 Q A -2.0796
22 L A 0.0000
23 C A 0.0000
24 T A -1.5190
25 E A -2.3954
26 L A -0.9303
27 Q A -1.5882
28 T A -1.0460
29 T A -0.7589
30 I A -0.5412
31 H A -1.9185
32 D A -1.9444
33 I A 0.0000
34 I A 1.0007
35 L A 0.0000
36 E A -1.2409
37 C A 0.0000
38 V A -0.4183
39 Y A 0.4031
40 C A -0.8782
41 K A -2.2553
42 Q A -2.3917
43 Q A -1.8956
44 L A 0.0000
45 L A -0.7096
46 R A -2.4981
47 R A -2.6270
48 E A -1.7709
49 V A 0.0000
50 Y A -0.9744
51 D A -1.3846
52 F A 0.0000
53 A A -0.3879
54 A A -0.4767 mutated: FA54A
55 R A 0.0000
56 D A -1.1030
57 L A -0.4713
58 C A -0.0383
59 I A 0.0000
60 V A -0.0675
61 Y A -1.2278
62 R A -2.5899
63 D A -3.0485
64 G A 0.0000
65 N A -1.6265
66 P A 0.0000
67 Y A -0.1427
68 A A 0.0000
69 V A 0.0000
70 C A 0.0000
71 D A -1.2430
72 K A -1.4820
73 C A -0.1284
74 L A 0.0000
75 K A -0.4781
76 F A 0.8766
77 Y A 1.0600
78 S A 0.0000
79 K A 0.0608
80 I A 0.7617
81 S A -0.1046
82 E A 0.0000
83 Y A 0.7409
84 R A -1.2004
85 H A -0.9126
86 Y A 0.4902
87 C A 0.5902
88 Y A 0.8241
89 S A 0.4086
90 L A 0.0920
91 Y A -0.0422
92 G A 0.0000
93 T A -0.6345
94 T A -0.7611
95 L A 0.0000
96 E A -2.1286
97 Q A -2.6252
98 Q A -2.2030
99 Y A -1.6174
100 N A -2.6432
101 K A -2.7948
102 P A -1.6289
103 L A 0.0000
104 C A -0.5429
105 D A -1.4695
106 L A -0.0849
107 L A 0.9709
108 I A 0.0000
109 R A -0.6394
110 C A 0.0000
111 I A 0.0000
112 N A -0.4319
113 C A 0.0000
114 Q A -0.8255
115 K A -0.9402
116 P A -0.2428
117 L A 0.0000
118 C A -0.3987
119 P A -1.5770
120 E A -2.6491
121 E A 0.0000
122 K A 0.0000
123 Q A -3.4975
124 R A -4.4310
125 H A 0.0000
126 L A -3.1033
127 D A -4.1170
128 K A -4.4114
129 K A -3.8867
130 Q A -3.3471
131 R A -1.5344
132 F A 0.0000
133 H A -0.4828
134 N A 0.0000
135 I A 0.0000
136 R A -2.4473
137 G A -1.8164
138 R A -2.2362
139 W A 0.0000
140 T A 0.0000
141 G A 0.0000
142 R A -1.1790
143 C A 0.0000
144 A A -0.8599 mutated: MA144A
145 S A -0.6497
146 C A -0.6216
147 C A -0.8532
148 R A -2.0526
149 S A -1.4651
150 S A -1.8777
151 R A -2.5088
152 T A -1.8714
153 R A -2.3793
154 A A -1.9020 mutated: RA154A
155 E A -2.3983
156 T A -1.3181
157 Q A -1.0053
158 L A 0.7054
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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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.2144 2.4244 View CSV PDB
4.5 -1.2696 2.2104 View CSV PDB
5.0 -1.3327 1.9658 View CSV PDB
5.5 -1.3902 1.723 View CSV PDB
6.0 -1.4299 1.745 View CSV PDB
6.5 -1.4466 1.9149 View CSV PDB
7.0 -1.4433 2.1515 View CSV PDB
7.5 -1.4262 2.4225 View CSV PDB
8.0 -1.3997 2.7072 View CSV PDB
8.5 -1.3648 2.9974 View CSV PDB
9.0 -1.3199 3.2885 View CSV PDB