Project name: 70a5b0b91fbe340

Status: done

Started: 2026-06-24 23:03:10
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
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 partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/70a5b0b91fbe340/tmp/folded.pdb                (00:01:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:27)
Show buried residues
Minimal score value
-3.2263
Maximal score value
1.1671
Average score
-0.969
Total score value
-100.7736
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 1.1671
126 G A 0.2125
127 G A -0.0253
128 Y A 0.7249
129 M A 0.8490
130 L A 0.4774
131 G A -0.2779
132 S A -0.3823
133 A A -0.4222
134 M A -0.3076
135 S A -0.3277
136 R A -0.7674
137 P A -0.2855
138 I A 0.4967
139 I A 0.0000
140 H A -1.1301
141 F A -0.5029
142 G A -0.9812
143 S A -1.0430
144 D A -1.9628
145 Y A -0.1871
146 E A -1.0470
147 D A -1.5673
148 R A -2.2128
149 Y A -1.0274
150 Y A 0.0000
151 R A -2.6329
152 E A -3.0822
153 N A -2.4151
154 M A -2.1054
155 H A -2.5113
156 R A -2.7927
157 Y A 0.0000
158 P A 0.0000
159 N A -1.1065
160 Q A -0.7090
161 V A 0.0000
162 Y A 0.4037
163 Y A 0.0000
164 R A -0.5605
165 P A -1.2564
166 M A 0.0000
167 D A -2.7246
168 E A -2.5665
169 Y A -1.1909
170 S A -1.4238
171 N A -1.7754
172 Q A -2.4400
173 N A -2.4316
174 N A -2.6609
175 F A 0.0000
176 V A 0.0000
177 H A -2.4423
178 D A -1.7192
179 C A 0.0000
180 V A 0.0000
181 N A -1.8312
182 I A -0.7030
183 T A 0.0000
184 I A -0.8497
185 K A -1.1463
186 Q A -0.1961
187 H A -0.4455
188 T A -0.2518
189 V A 0.6714
190 T A -0.1969
191 T A -0.8970
192 T A -1.0502
193 T A -0.8945
194 K A -2.1184
195 G A -1.6868
196 E A -1.8301
197 N A -1.5532
198 F A -0.7873
199 T A -1.1146
200 E A -1.9449
201 T A -1.2996
202 D A -1.1905
203 V A -1.2941
204 K A -1.7873
205 M A 0.0000
206 M A 0.0000
207 E A -2.1704
208 R A -1.8388
209 V A 0.0000
210 V A 0.0000
211 E A -1.8046
212 Q A -1.3967
213 M A 0.0000
214 C A 0.0000
215 I A -0.9250
216 T A -1.2618
217 Q A 0.0000
218 Y A 0.0000
219 E A -3.1064
220 R A -3.2263
221 E A -2.3987
222 S A 0.0000
223 Q A -2.1273
224 A A -1.5122
225 Y A -0.5601
226 Y A 0.0377
227 Q A -1.5421
228 R A -1.8699
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.0821 1.7085 View CSV PDB
4.5 -1.1444 1.7099 View CSV PDB
5.0 -1.225 1.7142 View CSV PDB
5.5 -1.3073 1.7253 View CSV PDB
6.0 -1.3761 1.7485 View CSV PDB
6.5 -1.4235 1.7844 View CSV PDB
7.0 -1.4481 1.8281 View CSV PDB
7.5 -1.4545 1.875 View CSV PDB
8.0 -1.45 1.923 View CSV PDB
8.5 -1.438 1.9711 View CSV PDB
9.0 -1.4187 2.0183 View CSV PDB