Project name: e0adefe02565974

Status: done

Started: 2026-07-22 02:14:16
Chain sequence(s) A: EADQQMDNLYLKALEGFIAVVTQDGDMIFLSENISKFMGLTQVELTGHSIFDFTHPCDHEEIRENLSLKNGSGFGKKSKDMSTERDFFMRMKCTVTNRGRTVNLKSATWKVLHCTGQVKVYNNCPPHNSLCGYKEPLLSCLIIMCEPIQ
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                                          (00:01:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e0adefe02565974/tmp/folded.pdb                (00:01:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:18)
Show buried residues
Minimal score value
-3.7527
Maximal score value
1.7662
Average score
-0.9641
Total score value
-143.6554
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
82 E A -2.8100
83 A A -2.3534
84 D A -3.5037
85 Q A -3.6266
86 Q A -2.7630
87 M A -1.6228
88 D A -2.6291
89 N A -2.0830
90 L A -0.2270
91 Y A 0.5588
92 L A -0.6282
93 K A -1.4474
94 A A -0.4506
95 L A -0.7468
96 E A -2.3060
97 G A 0.0000
98 F A 0.0000
99 I A 0.3981
100 A A 0.0000
101 V A 1.1883
102 V A 0.0000
103 T A -0.9298
104 Q A -2.0633
105 D A -2.6876
106 G A 0.0000
107 D A -1.6540
108 M A 0.0000
109 I A 1.2920
110 F A 1.7662
111 L A 0.0000
112 S A 0.0000
113 E A -1.9054
114 N A -2.1080
115 I A 0.0000
116 S A -1.3624
117 K A -2.2670
118 F A 0.0000
119 M A 0.0000
120 G A -0.9423
121 L A 0.0000
122 T A -1.0342
123 Q A -0.7496
124 V A 0.4225
125 E A -1.3424
126 L A 0.0000
127 T A -0.0293
128 G A -0.6006
129 H A -1.7054
130 S A -1.4827
131 I A 0.0000
132 F A -1.3435
133 D A -1.8783
134 F A -0.8195
135 T A 0.0000
136 H A -0.4844
137 P A -0.6171
138 C A -0.2405
139 D A -0.9942
140 H A -2.2045
141 E A -3.3791
142 E A -2.9545
143 I A 0.0000
144 R A -3.7527
145 E A -3.7009
146 N A -2.9228
147 L A 0.0000
148 S A -2.2971
149 L A -1.6411
150 K A -2.5818
151 N A -2.3136
152 G A -1.4828
153 S A -0.8722
154 G A -0.2500
155 F A 1.0304
156 G A -0.9094
157 K A -2.6889
158 K A -3.5153
159 S A -2.8390
160 K A -3.2794
161 D A -2.5859
162 M A -1.3719
163 S A -1.2593
164 T A -1.3030
165 E A -2.5589
166 R A -2.1572
167 D A -2.0411
168 F A 0.0000
169 F A 1.0891
170 M A 0.0000
171 R A -0.1894
172 M A 0.0000
173 K A -0.6067
174 C A 0.0000
175 T A 0.0000
176 V A -1.3385
177 T A -1.8341
178 N A -2.5545
179 R A -3.1803
180 G A -2.6786
181 R A -2.7384
182 T A -1.4249
183 V A -1.0369
184 N A -1.4884
185 L A -0.9078
186 K A -1.9582
187 S A -1.1585
188 A A -0.6400
189 T A -0.3143
190 W A 0.0890
191 K A -0.0660
192 V A 0.6324
193 L A 0.0000
194 H A 0.0952
195 C A 0.0000
196 T A -1.0230
197 G A -1.1168
198 Q A -1.4393
199 V A 0.0000
200 K A -0.3051
201 V A 0.7908
202 Y A 0.5306
203 N A -1.0242
204 N A -1.6390
205 C A -0.9973
206 P A -0.8462
207 P A -1.1010
208 H A -1.5212
209 N A -1.2988
210 S A -0.1501
211 L A 1.3586
212 C A 1.1497
213 G A 0.1875
214 Y A 0.0978
215 K A -1.9916
216 E A -2.4332
217 P A -1.0272
218 L A 0.1062
219 L A 0.4401
220 S A 0.0000
221 C A 0.0000
222 L A 0.0000
223 I A 0.3380
224 I A 0.0000
225 M A -0.1431
226 C A 0.0000
227 E A -1.1388
228 P A 0.0000
229 I A 0.1502
230 Q A -0.7540
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 -0.5706 3.9644 View CSV PDB
4.5 -0.6784 3.9126 View CSV PDB
5.0 -0.8071 3.8434 View CSV PDB
5.5 -0.9339 3.7665 View CSV PDB
6.0 -1.0349 3.6905 View CSV PDB
6.5 -1.0918 3.6236 View CSV PDB
7.0 -1.1056 3.5716 View CSV PDB
7.5 -1.0932 3.6117 View CSV PDB
8.0 -1.0674 3.7089 View CSV PDB
8.5 -1.0304 3.806 View CSV PDB
9.0 -0.98 3.9012 View CSV PDB