Project name: 99ad9386d23ae75 [mutate: ER124A]

Status: done

Started: 2026-02-27 02:35:51
Chain sequence(s) A: SMLESLVGKISNALTQVQSTGQNIDDLYADLVAGYEAGTLGQIETYRNQLQALLAQLGDALDELVVSVRELQLYVKENNVSENLLGHLEEMLTALDEYKWIFQQANALFTQLIVGLATGRTTQEQLDAIIAQLEALRPQGEQVSTKIDSLMNKIKEELYE
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 ER124A
Energy difference between WT (input) and mutated protein (by FoldX) 0.062741 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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:01:43)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5b06602a849791b/tmp/folded.pdb                (00:02:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:14)
Show buried residues
Minimal score value
-3.208
Maximal score value
0.2833
Average score
-1.2131
Total score value
-194.0969
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 -0.3192
2 M A 0.1859
3 L A -0.3283
4 E A -1.3120
5 S A -0.9064
6 L A 0.0000
7 V A 0.0000
8 G A -1.5392
9 K A -1.9996
10 I A 0.0000
11 S A -1.4035
12 N A -2.1273
13 A A 0.0000
14 L A 0.0000
15 T A -1.1787
16 Q A -1.7465
17 V A 0.0000
18 Q A -1.5146
19 S A -1.4361
20 T A 0.0000
21 G A -1.8262
22 Q A -2.7813
23 N A -2.7801
24 I A 0.0000
25 D A -2.6391
26 D A -3.2080
27 L A -2.0322
28 Y A 0.0000
29 A A -1.5867
30 D A -2.2737
31 L A 0.0000
32 V A -0.7415
33 A A -1.0437
34 G A -1.0284
35 Y A -1.1583
36 E A -1.9833
37 A A -0.9459
38 G A -0.9664
39 T A -0.7335
40 L A -0.8626
41 G A -1.1179
42 Q A -1.6755
43 I A 0.0000
44 E A -1.8943
45 T A -1.5981
46 Y A -1.5431
47 R A -1.8389
48 N A -2.4153
49 Q A -1.9865
50 L A 0.0000
51 Q A -1.7950
52 A A -1.1263
53 L A -1.1064
54 L A 0.0000
55 A A -1.0047
56 Q A -1.5106
57 L A 0.0000
58 G A -1.9810
59 D A -3.0294
60 A A 0.0000
61 L A 0.0000
62 D A -2.7813
63 E A -2.7399
64 L A 0.0000
65 V A -1.0791
66 V A -0.5386
67 S A 0.0000
68 V A 0.0000
69 R A -1.6974
70 E A -1.0312
71 L A 0.0000
72 Q A 0.0000
73 L A -0.3037
74 Y A -0.6853
75 V A 0.0000
76 K A -2.3649
77 E A -2.6352
78 N A -2.2375
79 N A -2.4136
80 V A -1.2450
81 S A -1.6992
82 E A -2.7365
83 N A -2.4921
84 L A 0.0000
85 L A -1.7922
86 G A -2.2977
87 H A -2.3452
88 L A 0.0000
89 E A -3.1174
90 E A -3.0685
91 M A 0.0000
92 L A -1.8302
93 T A -2.0079
94 A A 0.0000
95 L A 0.0000
96 D A -2.3492
97 E A -1.9278
98 Y A -1.4783
99 K A -1.5228
100 W A -0.5740
101 I A 0.0000
102 F A -0.8190
103 Q A -1.3104
104 Q A -0.9498
105 A A -0.9328
106 N A -0.9190
107 A A -0.6801
108 L A -0.4031
109 F A 0.0000
110 T A -0.4495
111 Q A -0.4088
112 L A 0.0000
113 I A 0.0000
114 V A 0.2833
115 G A 0.0000
116 L A -0.5026
117 A A -0.5467
118 T A -0.5047
119 G A -1.3086
120 R A -2.0765
121 T A -1.8533
122 T A -2.2244
123 Q A -2.8009
124 R A -3.0741 mutated: ER124A
125 Q A -2.4455
126 L A 0.0000
127 D A -1.8364
128 A A -1.3386
129 I A -0.9376
130 I A -0.6788
131 A A -0.8685
132 Q A -1.0535
133 L A 0.0000
134 E A -1.9000
135 A A -1.1743
136 L A 0.0000
137 R A -2.0265
138 P A -1.9707
139 Q A -2.0310
140 G A 0.0000
141 E A -2.7775
142 Q A -2.6470
143 V A 0.0000
144 S A -1.7432
145 T A -1.7361
146 K A -2.1117
147 I A 0.0000
148 D A -1.6846
149 S A -1.4328
150 L A 0.0000
151 M A 0.0000
152 N A -2.8213
153 K A -2.7049
154 I A 0.0000
155 K A -2.6730
156 E A -3.1711
157 E A -2.3306
158 L A -1.1265
159 Y A -0.5960
160 E A -1.9671
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 -0.6126 1.9718 View CSV PDB
4.5 -0.7123 1.8162 View CSV PDB
5.0 -0.8434 1.6264 View CSV PDB
5.5 -0.9877 1.4322 View CSV PDB
6.0 -1.1246 1.2618 View CSV PDB
6.5 -1.2358 1.1376 View CSV PDB
7.0 -1.3124 1.0607 View CSV PDB
7.5 -1.3587 1.0137 View CSV PDB
8.0 -1.3852 0.9825 View CSV PDB
8.5 -1.3984 0.9649 View CSV PDB
9.0 -1.3983 0.9688 View CSV PDB