Project name: e2c76f7126f69f6 [mutate: FS26A, FS209A]

Status: done

Started: 2026-05-23 02:32:27
Chain sequence(s) A: MGSSHHHHHHSSGENLYFQGAMAVGFLSNTTSSGDTWIDGYRSMNATVTKAAKVENGFKFTGPGSRATWPVNSRWDIKQYGFVDYNFTIVAMATIHQVPSESTPLLGASLRGNKRTKLIGLSYGAGGKWETVYDGTKTVQGGTWEPGREYQVALMLQDGNKGFVYVDGKLKGNPAMLPTPEERWTEFSHFYFGGDEGDSGSDATLTDVFLYNR
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 FS209A,FS26A
Energy difference between WT (input) and mutated protein (by FoldX) 4.40092 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                                                       (00:00:58)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/de013a1f92aa630/tmp/folded.pdb                (00:01:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:00)
Show buried residues
Minimal score value
-3.4739
Maximal score value
1.0529
Average score
-0.8483
Total score value
-180.6967
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 0.7454
2 G A -0.2507
3 S A -0.6875
4 S A -1.2249
5 H A -2.1270
6 H A -2.4861
7 H A -2.7225
8 H A -2.7241
9 H A -2.5059
10 H A -2.1591
11 S A -1.7154
12 S A -1.6136
13 G A -1.4901
14 E A -1.7923
15 N A -0.5023
16 L A 0.8321
17 Y A 0.9405
18 F A -0.0856
19 Q A -0.9656
20 G A -0.7297
21 A A -0.4491
22 M A 0.5245
23 A A 0.5826
24 V A 0.5563
25 G A 0.0000
26 S A -0.4863 mutated: FS26A
27 L A 0.0000
28 S A -1.6641
29 N A -2.3415
30 T A -1.0901
31 T A -1.0539
32 S A -0.8137
33 S A -1.0041
34 G A -1.7126
35 D A -2.1774
36 T A -1.0807
37 W A 0.0000
38 I A -0.6592
39 D A 0.0000
40 G A -0.6193
41 Y A 0.1505
42 R A -1.4512
43 S A -0.8968
44 M A -0.6031
45 N A -0.7442
46 A A 0.0000
47 T A -0.7347
48 V A 0.0000
49 T A -1.6567
50 K A -2.2902
51 A A -1.5656
52 A A -1.0203
53 K A -1.7832
54 V A -1.3731
55 E A -2.6162
56 N A -2.3617
57 G A 0.0000
58 F A 0.0000
59 K A -1.1706
60 F A 0.0000
61 T A -1.3630
62 G A -1.8945
63 P A -2.1774
64 G A -1.9130
65 S A 0.0000
66 R A -1.3659
67 A A 0.0000
68 T A -0.2240
69 W A 0.0000
70 P A -0.3614
71 V A 0.0000
72 N A 0.0000
73 S A 0.0000
74 R A -1.6124
75 W A -0.5502
76 D A -1.9427
77 I A -1.0418
78 K A -2.3068
79 Q A -2.0090
80 Y A 0.0000
81 G A -0.7285
82 F A -0.1144
83 V A 0.0000
84 D A -0.3151
85 Y A -0.2282
86 N A -1.2143
87 F A 0.0000
88 T A 0.0000
89 I A 0.0000
90 V A 0.0000
91 A A 0.0000
92 M A -0.6471
93 A A 0.0000
94 T A -1.6289
95 I A 0.0000
96 H A -1.6585
97 Q A -1.3843
98 V A -0.3318
99 P A 0.0000
100 S A -1.4525
101 E A -2.3169
102 S A -1.2041
103 T A -1.3068
104 P A 0.0000
105 L A 0.0000
106 L A 0.0000
107 G A 0.0000
108 A A 0.0000
109 S A 0.0000
110 L A 0.0000
111 R A -1.8028
112 G A -2.1862
113 N A -2.9062
114 K A -3.4739
115 R A -3.4195
116 T A -2.4958
117 K A -1.8513
118 L A 0.0000
119 I A 0.0000
120 G A 0.0000
121 L A 0.0000
122 S A 0.0000
123 Y A 0.0000
124 G A 0.0000
125 A A -0.7707
126 G A -0.6046
127 G A 0.0000
128 K A -0.6477
129 W A 0.0000
130 E A 0.0067
131 T A 0.0000
132 V A 0.0000
133 Y A -0.9265
134 D A -1.7361
135 G A -1.9267
136 T A -1.1662
137 K A -0.8451
138 T A 0.1674
139 V A 1.0529
140 Q A -0.2455
141 G A -0.6769
142 G A -0.7341
143 T A -1.1409
144 W A 0.0000
145 E A -2.6011
146 P A -2.0255
147 G A -2.1075
148 R A -2.4160
149 E A -2.4949
150 Y A 0.0000
151 Q A -1.1355
152 V A 0.0000
153 A A 0.0000
154 L A 0.0000
155 M A -0.4555
156 L A 0.0000
157 Q A -1.8309
158 D A -2.2931
159 G A 0.0000
160 N A -0.9740
161 K A -0.8328
162 G A 0.0000
163 F A -0.0736
164 V A 0.0000
165 Y A 0.0000
166 V A 0.0000
167 D A -1.5951
168 G A -1.0875
169 K A -1.9160
170 L A -0.8685
171 K A -0.9755
172 G A -1.0659
173 N A -1.3002
174 P A -0.5142
175 A A -0.2044
176 M A 0.4341
177 L A 0.0000
178 P A -0.9815
179 T A -1.3058
180 P A -1.4237
181 E A -2.4669
182 E A -2.3890
183 R A 0.0000
184 W A -0.1307
185 T A -0.5126
186 E A -0.4913
187 F A 0.0000
188 S A 0.0000
189 H A 0.0000
190 F A 0.0000
191 Y A 0.0000
192 F A 0.0000
193 G A 0.0000
194 G A -1.7066
195 D A -2.7274
196 E A -2.5105
197 G A -2.5786
198 D A -3.0565
199 S A -2.1043
200 G A -1.5624
201 S A 0.0000
202 D A -1.0689
203 A A 0.0000
204 T A -0.8681
205 L A 0.0000
206 T A -1.3871
207 D A -1.6834
208 V A 0.0000
209 S A -0.2668 mutated: FS209A
210 L A 0.0000
211 Y A -0.0837
212 N A -0.5298
213 R A -2.0342
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 -0.7142 2.9066 View CSV PDB
4.5 -0.7801 2.7238 View CSV PDB
5.0 -0.857 2.4705 View CSV PDB
5.5 -0.9294 2.185 View CSV PDB
6.0 -0.9822 1.9129 View CSV PDB
6.5 -1.009 1.6979 View CSV PDB
7.0 -1.0167 1.5638 View CSV PDB
7.5 -1.0162 1.4993 View CSV PDB
8.0 -1.0116 1.4745 View CSV PDB
8.5 -1.0012 1.466 View CSV PDB
9.0 -0.982 1.4632 View CSV PDB