Project name: Wild-Type Human PrP [mutate: MV129A]

Status: done

Started: 2026-03-26 19:19:44
Chain sequence(s) A: LGGYMLGSAMSRPIIHFGSDYEDRYYRENMHRYPNQVYYRPMDEYSNQNNFVHDCVNITIKQHTVTTTTKGENFTETDVKMMERVVEQMCITQYERESQAYYQR
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 MV129A
Energy difference between WT (input) and mutated protein (by FoldX) 1.02747 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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                                       (00:00:52)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8e23d20be393b2e/tmp/folded.pdb                (00:00:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:30)
Show buried residues
Minimal score value
-3.4779
Maximal score value
1.4469
Average score
-1.0487
Total score value
-109.066
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
125 L A 1.3249
126 G A 0.3295
127 G A -0.0730
128 Y A 0.8775
129 V A 1.4469 mutated: MV129A
130 L A 1.1799
131 G A 0.0000
132 S A -0.1815
133 A A -0.3278
134 M A -0.4626
135 S A -0.6337
136 R A -1.1584
137 P A -0.8847
138 I A -0.6559
139 I A -1.2004
140 H A -1.4896
141 F A -0.9766
142 G A -1.0531
143 S A -1.2314
144 D A -2.2707
145 Y A -0.6654
146 E A -1.6549
147 D A -2.2667
148 R A -3.0373
149 Y A -1.6804
150 Y A 0.0000
151 R A -3.4779
152 E A -3.4026
153 N A -2.2951
154 M A -2.1265
155 H A -2.0532
156 R A -1.5044
157 Y A 0.0000
158 P A 0.0000
159 N A -1.1500
160 Q A -0.5290
161 V A 0.0000
162 Y A 0.8026
163 Y A 0.3279
164 R A -0.4021
165 P A -0.9735
166 M A -1.1579
167 D A -2.4006
168 E A -2.0956
169 Y A -0.4561
170 S A -1.2147
171 N A -1.6094
172 Q A -2.5339
173 N A -2.9811
174 N A -3.0477
175 F A 0.0000
176 V A 0.0000
177 H A -2.8034
178 D A -2.2930
179 C A 0.0000
180 V A 0.0000
181 N A -1.7183
182 I A -0.7036
183 T A 0.0000
184 I A 0.0000
185 K A -0.8815
186 Q A -0.0251
187 H A -0.3872
188 T A -0.3625
189 V A 0.6754
190 T A -0.0352
191 T A -0.9733
192 T A -1.2870
193 T A -0.9659
194 K A -2.2326
195 G A -1.9386
196 E A -2.1516
197 N A -1.9359
198 F A 0.0000
199 T A -1.3371
200 E A -2.0905
201 T A -1.3598
202 D A 0.0000
203 V A -1.5959
204 K A -2.1672
205 M A 0.0000
206 M A 0.0000
207 E A -2.2805
208 R A -2.4755
209 V A 0.0000
210 V A 0.0000
211 E A -2.1625
212 Q A -1.3984
213 M A 0.0000
214 C A 0.0000
215 I A -0.8504
216 T A -0.9994
217 Q A 0.0000
218 Y A -1.8477
219 E A -2.8488
220 R A -2.8044
221 E A -2.0713
222 S A -1.6000
223 Q A -2.2045
224 A A -1.4731
225 Y A -0.7368
226 Y A -0.0939
227 Q A -1.6400
228 R A -1.9828
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 -1.1864 1.8268 View CSV PDB
4.5 -1.2682 1.8282 View CSV PDB
5.0 -1.3677 1.8322 View CSV PDB
5.5 -1.4662 1.8427 View CSV PDB
6.0 -1.5471 1.8646 View CSV PDB
6.5 -1.6021 1.8983 View CSV PDB
7.0 -1.6315 1.9394 View CSV PDB
7.5 -1.6419 1.9836 View CSV PDB
8.0 -1.6401 2.0288 View CSV PDB
8.5 -1.6284 2.0741 View CSV PDB
9.0 -1.607 2.1187 View CSV PDB