Project name: 91f639cca02bcb6 [mutate: FY31A, FY108A, FY185A] [mutate: YH31A, YH108A, YH185A]

Status: done

Started: 2026-05-13 16:53:12
Chain sequence(s) A: MAQKEATKENVLKALASALASNPQLSAQQRYLIQANVYEDVEYIDLSTNPSEVKDLESQVKANLKALLQSAQSKAPLAAQKEATKENVLKALASALASNPQLSAQQRYLIQANVYEDVEYIDLSTNPSEVKDLESQVKANLKALLQSAQSKAPLAAQKEATKENVLKDLASALASNPQLSAQQRYLIQANVYEDVEYIDLSTNPSEVKSLESQVKANLKALLQSAQSKAP
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 YH31A,YH185A,YH108A
Energy difference between WT (input) and mutated protein (by FoldX) 2.28756 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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:02:19)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/766fd941390dd85/tmp/folded.pdb                (00:02:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:06)
Show buried residues
Minimal score value
-3.6079
Maximal score value
0.5806
Average score
-1.247
Total score value
-286.8083
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 0.1241
2 A A -0.3817
3 Q A -1.3584
4 K A -2.0399
5 E A -2.7589
6 A A -1.9963
7 T A 0.0000
8 K A -2.9497
9 E A -3.5485
10 N A -3.2377
11 V A 0.0000
12 L A -1.5802
13 K A -2.5752
14 A A -1.7093
15 L A 0.0000
16 A A -0.7515
17 S A -0.6084
18 A A -0.6649
19 L A 0.0000
20 A A -0.3405
21 S A -0.4589
22 N A 0.0000
23 P A -0.9452
24 Q A -1.5216
25 L A 0.0000
26 S A -1.0179
27 A A -1.0613
28 Q A -1.5272
29 Q A -1.3170
30 R A -1.3317
31 H A -1.3777 mutated: YH31A
32 L A -0.0126
33 I A 0.0000
34 Q A -0.8089
35 A A -0.5732
36 N A -1.0225
37 V A 0.0000
38 Y A -0.2606
39 E A -2.0819
40 D A -1.8808
41 V A 0.0000
42 E A -1.9631
43 Y A -0.5671
44 I A 0.0000
45 D A -1.0758
46 L A 0.5806
47 S A 0.0000
48 T A -0.3375
49 N A -1.1441
50 P A -1.6175
51 S A -2.0325
52 E A -2.2175
53 V A 0.0000
54 K A -3.5435
55 D A -3.4989
56 L A -2.4302
57 E A -2.8622
58 S A -2.3423
59 Q A -2.6825
60 V A 0.0000
61 K A -1.9097
62 A A -1.5982
63 N A -1.8261
64 L A 0.0000
65 K A -2.3518
66 A A -1.3851
67 L A -0.9830
68 L A 0.0000
69 Q A -2.0774
70 S A -1.4713
71 A A 0.0000
72 Q A -1.6932
73 S A -1.5424
74 K A -2.2175
75 A A -1.5642
76 P A -1.3023
77 L A -1.3701
78 A A -1.4289
79 A A -1.2418
80 Q A -1.4813
81 K A -2.3380
82 E A -3.0163
83 A A -1.9685
84 T A 0.0000
85 K A -2.9914
86 E A -3.2791
87 N A -3.0549
88 V A 0.0000
89 L A -1.3127
90 K A -2.4010
91 A A -1.5614
92 L A 0.0000
93 A A -0.6240
94 S A -0.5478
95 A A -0.6091
96 L A -0.5628
97 A A -0.2692
98 S A -0.4348
99 N A -0.7575
100 P A -0.7853
101 Q A -1.1627
102 L A 0.0000
103 S A -1.0071
104 A A -1.0229
105 Q A -1.5326
106 Q A -1.2866
107 R A -1.2648
108 H A -1.3463 mutated: YH108A
109 L A -0.0373
110 I A 0.0000
111 Q A -0.7434
112 A A -0.6149
113 N A -1.0411
114 V A 0.0000
115 Y A -0.4685
116 E A -2.1914
117 D A -2.0084
118 V A 0.0000
119 E A -2.2737
120 Y A -0.8261
121 I A 0.0000
122 D A -1.8721
123 L A 0.2462
124 S A 0.0000
125 T A -0.7190
126 N A -1.4128
127 P A -1.6346
128 S A -2.0016
129 E A -2.2269
130 V A 0.0000
131 K A -3.4824
132 D A -3.4819
133 L A -2.3412
134 E A -2.7481
135 S A -2.2685
136 Q A -2.6155
137 V A 0.0000
138 K A -1.7401
139 A A -1.5198
140 N A -1.7528
141 L A 0.0000
142 K A -2.3106
143 A A -1.3746
144 L A -0.9823
145 L A 0.0000
146 Q A -2.1171
147 S A -1.5210
148 A A 0.0000
149 Q A -1.7995
150 S A -1.6093
151 K A -2.2827
152 A A -1.3638
153 P A -1.0770
154 L A -1.3819
155 A A -1.3691
156 A A -1.0302
157 Q A -1.4785
158 K A -2.2317
159 E A -2.9368
160 A A -2.0216
161 T A 0.0000
162 K A -3.0250
163 E A -3.6079
164 N A -3.3512
165 V A 0.0000
166 L A -1.7691
167 K A -2.9010
168 D A -2.3284
169 L A 0.0000
170 A A -0.8974
171 S A -0.7954
172 A A -0.7907
173 L A -0.4968
174 A A -0.3077
175 S A -0.4436
176 N A -0.7778
177 P A -0.8193
178 Q A -1.2240
179 L A 0.0000
180 S A -0.9765
181 A A -1.0351
182 Q A -1.5548
183 Q A -1.3114
184 R A -1.2933
185 H A -1.3830 mutated: YH185A
186 L A -0.0488
187 I A 0.0000
188 Q A -0.7819
189 A A -0.5650
190 N A -0.9638
191 V A 0.0000
192 Y A -0.2489
193 E A -2.0668
194 D A -1.8153
195 V A 0.0000
196 E A -2.0521
197 Y A -0.6120
198 I A 0.0000
199 D A -1.4284
200 L A 0.4515
201 S A 0.0000
202 T A -0.7162
203 N A -1.5421
204 P A -1.4641
205 S A -1.5742
206 E A -1.6130
207 V A 0.0000
208 K A -2.6245
209 S A -1.7889
210 L A -1.3943
211 E A -2.0191
212 S A -1.6258
213 Q A -2.0960
214 V A 0.0000
215 K A -1.7831
216 A A -1.4276
217 N A -1.6034
218 L A 0.0000
219 K A -2.2985
220 A A -1.2968
221 L A -0.9063
222 L A -1.4222
223 Q A -2.0814
224 S A -1.5168
225 A A 0.0000
226 Q A -1.8792
227 S A -1.7126
228 K A -2.2776
229 A A -1.4521
230 P A -0.9168
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 -1.0206 1.8097 View CSV PDB
4.5 -1.1024 1.6392 View CSV PDB
5.0 -1.2056 1.4169 View CSV PDB
5.5 -1.3055 1.2497 View CSV PDB
6.0 -1.3757 1.2497 View CSV PDB
6.5 -1.3991 1.2497 View CSV PDB
7.0 -1.3753 1.299 View CSV PDB
7.5 -1.3181 1.4522 View CSV PDB
8.0 -1.243 1.6094 View CSV PDB
8.5 -1.1582 1.7672 View CSV PDB
9.0 -1.0655 1.9232 View CSV PDB