Project name: fbeca45c9567bbe [mutate: LQ2A, VT4A, VT92A, VT173A]

Status: done

Started: 2026-03-19 02:46:51
Chain sequence(s) A: MLTVSVPSSRDLFDDPCATFRLPPRSVNATYLNEASVEQPWIEPPFGFGYGKWALSWTSIEEYWSWSNMQNEWYPLSSTVNGSRLSDIHATVIADVNSFQLGDNDTVIETPGTDTPLPGQIYAWNYTIPAEIMAETDHTAWAGWGYDFYEQGAPYFVSYDAATTGVKNVSHGVSIYSRLERGPSDRTVAEVAECYDRLGSEAFSSLFRSMKRTPTDGRRSHNLSWRGVAVENAQVEGRRSYQKPI
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 LQ2A,VT173A,VT4A,VT92A
Energy difference between WT (input) and mutated protein (by FoldX) 2.6022 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                                                       (00:01:42)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8722e6353f27087/tmp/folded.pdb                (00:01:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:26)
Show buried residues
Minimal score value
-3.0443
Maximal score value
1.7767
Average score
-0.5804
Total score value
-142.2031
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 0.4471
2 Q A -0.7687 mutated: LQ2A
3 T A -0.2424
4 T A 0.0464 mutated: VT4A
5 S A 0.3752
6 V A 1.3086
7 P A -0.0508
8 S A -0.5417
9 S A -0.6452
10 R A -2.3929
11 D A -2.1823
12 L A -0.2341
13 F A -0.7859
14 D A -2.0873
15 D A -1.3384
16 P A -1.3391
17 C A 0.0000
18 A A -0.4663
19 T A 0.0000
20 F A 0.0000
21 R A -0.5516
22 L A 0.0000
23 P A 0.0000
24 P A -0.8162
25 R A -2.0900
26 S A -1.2314
27 V A -0.8620
28 N A -1.0568
29 A A -1.3045
30 T A -1.0127
31 Y A 0.0000
32 L A -1.3195
33 N A -1.9886
34 E A -2.0100
35 A A -1.6238
36 S A -1.0265
37 V A -0.6707
38 E A -1.7688
39 Q A -1.2755
40 P A -0.7815
41 W A -0.4310
42 I A -0.0369
43 E A -0.4657
44 P A 0.0000
45 P A 0.5376
46 F A 1.7767
47 G A 1.1340
48 F A 0.5775
49 G A 0.5103
50 Y A 0.6961
51 G A 0.0756
52 K A -0.3353
53 W A 0.0000
54 A A 0.0000
55 L A 0.0000
56 S A 0.0000
57 W A -0.8695
58 T A 0.0000
59 S A -1.2713
60 I A 0.0000
61 E A -2.1503
62 E A -1.2152
63 Y A -0.5688
64 W A -0.6985
65 S A -0.1233
66 W A 0.2374
67 S A -0.3171
68 N A 0.0000
69 M A 0.0000
70 Q A 0.0000
71 N A 0.0000
72 E A -0.0626
73 W A 0.0000
74 Y A 1.1522
75 P A 0.6713
76 L A 0.8415
77 S A -0.1153
78 S A -0.6372
79 T A -0.7630
80 V A -0.0351
81 N A -1.2323
82 G A -1.2069
83 S A -1.2339
84 R A -1.9925
85 L A -0.5307
86 S A -0.7311
87 D A -1.1067
88 I A 1.0022
89 H A -0.3925
90 A A -0.1333
91 T A -0.2730
92 T A 0.0561 mutated: VT92A
93 I A 0.0000
94 A A 0.5575
95 D A 0.0000
96 V A -0.1876
97 N A -0.5455
98 S A 0.0000
99 F A 0.0000
100 Q A 0.0000
101 L A 0.2329
102 G A -1.3939
103 D A -2.7272
104 N A -2.6039
105 D A -2.5921
106 T A -0.9576
107 V A 0.3188
108 I A 0.1369
109 E A -1.2790
110 T A 0.0000
111 P A -0.2248
112 G A 0.0000
113 T A 0.1631
114 D A 0.0000
115 T A -0.2732
116 P A -0.2048
117 L A 0.0000
118 P A -0.5284
119 G A -0.5682
120 Q A -0.3165
121 I A 0.8817
122 Y A 0.5566
123 A A 0.0000
124 W A 0.0000
125 N A -0.4979
126 Y A -0.2251
127 T A -0.1291
128 I A 0.0000
129 P A -0.1171
130 A A -0.1446
131 E A -1.0173
132 I A 0.7471
133 M A 0.6722
134 A A 0.2491
135 E A 0.0000
136 T A -0.2608
137 D A -0.6977
138 H A -0.6335
139 T A 0.0000
140 A A 0.0000
141 W A 0.0000
142 A A 0.0000
143 G A 0.0000
144 W A 0.0000
145 G A 0.0054
146 Y A 0.2266
147 D A 0.0000
148 F A 0.5468
149 Y A 0.3556
150 E A -0.0597
151 Q A -0.6942
152 G A -0.0282
153 A A 0.0000
154 P A 0.0000
155 Y A 0.0000
156 F A 0.0000
157 V A 0.0000
158 S A 0.0000
159 Y A 0.0000
160 D A -0.5489
161 A A -0.5167
162 A A -0.9105
163 T A 0.0000
164 T A -0.6753
165 G A -0.3314
166 V A 0.6404
167 K A -1.1633
168 N A -1.6803
169 V A 0.0000
170 S A -1.2851
171 H A -1.0527
172 G A 0.0000
173 T A 0.0000 mutated: VT173A
174 S A 0.0000
175 I A 0.0000
176 Y A 0.0000
177 S A 0.0000
178 R A -0.6523
179 L A -0.9035
180 E A 0.0000
181 R A -2.2319
182 G A 0.0000
183 P A 0.0000
184 S A -1.6437
185 D A -2.8570
186 R A -2.8246
187 T A 0.0000
188 V A -1.9663
189 A A -2.4447
190 E A -2.9356
191 V A 0.0000
192 A A 0.0000
193 E A -3.0141
194 C A 0.0000
195 Y A 0.0000
196 D A -2.8290
197 R A -2.0960
198 L A 0.0000
199 G A -1.8036
200 S A 0.0000
201 E A -2.4521
202 A A -1.1998
203 F A 0.0000
204 S A 0.0000
205 S A -1.2597
206 L A -0.7029
207 F A 0.0000
208 R A -1.7241
209 S A -1.3012
210 M A 0.0000
211 K A -2.1357
212 R A -1.9619
213 T A 0.0000
214 P A -1.0708
215 T A -1.7998
216 D A -2.6156
217 G A -2.4496
218 R A -3.0237
219 R A 0.0000
220 S A -2.1565
221 H A -2.0813
222 N A -1.7822
223 L A 0.0000
224 S A -0.9664
225 W A -0.7192
226 R A -1.6723
227 G A -0.1335
228 V A 1.3244
229 A A 0.6071
230 V A 1.0081
231 E A -1.4378
232 N A -1.7163
233 A A -1.1948
234 Q A -1.4803
235 V A -0.3101
236 E A -2.1142
237 G A -2.4068
238 R A -3.0438
239 R A -3.0443
240 S A -1.6293
241 Y A -0.6171
242 Q A -1.5005
243 K A -1.5828
244 P A -0.2487
245 I A 1.3245
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 -0.3717 4.9404 View CSV PDB
4.5 -0.4425 4.9155 View CSV PDB
5.0 -0.5271 4.8804 View CSV PDB
5.5 -0.6135 4.8444 View CSV PDB
6.0 -0.6906 4.8188 View CSV PDB
6.5 -0.7518 4.8103 View CSV PDB
7.0 -0.7961 4.8144 View CSV PDB
7.5 -0.8278 4.8205 View CSV PDB
8.0 -0.8503 4.8239 View CSV PDB
8.5 -0.8633 4.8252 View CSV PDB
9.0 -0.866 4.8256 View CSV PDB