Project name: 87aa2469fe3a241 [mutate: FA54A, FA9A, KA75A, RA154A]

Status: done

Started: 2026-03-30 11:14:19
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,KA75A,FA54A
Energy difference between WT (input) and mutated protein (by FoldX) 4.69245 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                                                       (00:01:34)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b8d67ee44ba928f/tmp/folded.pdb                (00:02:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:44)
Show buried residues
Minimal score value
-3.9219
Maximal score value
1.2442
Average score
-0.9811
Total score value
-155.0138
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 -0.7521
46 R A -2.4981
47 R A -2.6683
48 E A -1.8613
49 V A 0.0000
50 Y A -0.9744
51 D A -1.4324
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 -1.4397
72 K A -1.4618
73 C A -0.0461
74 L A 0.0000
75 A A 0.0368 mutated: KA75A
76 F A 1.1170
77 Y A 1.2442
78 S A 0.0000
79 K A 0.2159
80 I A 0.8441
81 S A -0.0433
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 0.4196
90 L A 0.1064
91 Y A -0.0215
92 G A 0.0000
93 T A -0.6385
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 -0.5299
105 D A -1.4695
106 L A -0.0849
107 L A 0.9694
108 I A 0.0000
109 R A -0.6210
110 C A 0.0000
111 I A 0.0000
112 N A -0.2852
113 C A -0.5802
114 Q A -0.6967
115 K A -0.9140
116 P A -0.2284
117 L A 0.0000
118 C A -0.3593
119 P A -1.3271
120 E A -2.1423
121 E A 0.0000
122 K A 0.0000
123 Q A -2.6110
124 R A -2.7246
125 H A 0.0000
126 L A -2.5413
127 D A -3.5085
128 K A -3.9219
129 K A -3.5827
130 Q A -2.9674
131 R A -1.4802
132 F A 0.0000
133 H A -0.4647
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 -0.9355
143 C A 0.0000
144 M A -0.4226
145 S A -0.5692
146 C A -0.6467
147 C A -1.0454
148 R A -2.1240
149 S A -1.5267
150 S A -1.9635
151 R A -2.5444
152 T A -1.9026
153 R A -2.3657
154 A A -1.8954 mutated: RA154A
155 E A -2.3941
156 T A -1.3161
157 Q A -1.0053
158 L A 0.7054
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.1121 2.4356 View CSV PDB
4.5 -1.1687 2.2945 View CSV PDB
5.0 -1.2338 2.2833 View CSV PDB
5.5 -1.2939 2.2895 View CSV PDB
6.0 -1.3369 2.3353 View CSV PDB
6.5 -1.3579 2.439 View CSV PDB
7.0 -1.3595 2.5917 View CSV PDB
7.5 -1.3474 2.7701 View CSV PDB
8.0 -1.326 2.9594 View CSV PDB
8.5 -1.2963 3.1545 View CSV PDB
9.0 -1.2561 3.3542 View CSV PDB