Project name: cfc9edd735d8e27

Status: done

Started: 2026-08-13 09:34:19
Chain sequence(s) C: VYFKEQFLDGWTSRWIESKHKSDFGKFVLSSGKFYGDEEKDKGLQTSQDARFYALSASFEPFSNKGQTLVVQFTVKHEQNIDCGGGYVKLFPNSLDQTDMHGDSEYNIMFGPDICGPGTKKVHVIFNYKGKNVLINKDIRCKDDEFTHLYTLIVRPDNTYEVKIDNSQVESGSLEDDWDFLPPKKIKDPDASKPEDWDERAKIDDPTDSKPEDWDKPEHIPDPDAKKPEDWDEEMDGEWEPPVIQNPEYKGEWKPRQIDNPDYKGTWIHPEIDNPEYSPDPSIYAYDNFGVLGLDLWQVKSGTIFDNFLITNDEAYAEEFGNETWGVTKAAEKQMKDKQDEEQRLKEEEEDKKRKEEEEAEDKE
input PDB
Selected Chain(s) C
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with C chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:19:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cfc9edd735d8e27/tmp/folded.pdb                (00:19:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:28:44)
Show buried residues
Minimal score value
-6.9556
Maximal score value
1.1835
Average score
-1.6669
Total score value
-606.7348
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
4 V C 1.1835
5 Y C 0.2988
6 F C 0.0000
7 K C -0.9622
8 E C 0.0000
9 Q C -0.3637
10 F C 0.0000
11 L C 0.5629
14 D C -1.7332
15 G C -1.4345
16 W C 0.0000
17 T C -1.1209
18 S C -1.0908
19 R C -1.1511
20 W C 0.0000
21 I C -1.0619
22 E C -2.4913
23 S C 0.0000
24 K C -3.3206
25 H C -2.9172
26 K C -2.2239
27 S C -1.6170
28 D C -2.0584
29 F C -1.6316
30 G C -1.5555
31 K C -1.7337
32 F C -0.5518
33 V C 0.0689
34 L C 0.1060
35 S C -0.6644
36 S C 0.0000
37 G C -1.2606
38 K C -2.0426
39 F C 0.0000
40 Y C -1.6648
41 G C -1.2753
42 D C -2.5254
43 E C -3.6092
44 E C -2.9943
45 K C -1.6708
46 D C 0.0000
47 K C -1.3343
48 G C 0.0000
49 L C 0.0000
50 Q C -0.2108
51 T C 0.0000
52 S C -1.2038
53 Q C -1.9009
54 D C -2.2264
55 A C -1.0513
56 R C -1.4779
57 F C -0.1588
58 Y C 0.0000
59 A C 0.0000
60 L C 0.0000
61 S C 0.0000
62 A C 0.0000
63 S C -1.0712
64 F C -1.2286
65 E C -1.8254
66 P C -1.6927
67 F C 0.0000
68 S C -1.4888
69 N C 0.0000
70 K C -2.8451
71 G C -2.1159
72 Q C -2.2903
73 T C -2.0619
74 L C 0.0000
75 V C 0.0000
76 V C 0.0000
77 Q C 0.0000
78 F C 0.0000
79 T C 0.0000
80 V C 0.0000
81 K C 0.0000
82 H C 0.0000
83 E C -1.2820
84 Q C -1.4953
85 N C -2.2701
86 I C -1.6265
87 D C -1.9211
88 C C -0.5295
89 G C 0.0000
90 G C 0.0000
91 G C 0.0000
92 Y C 0.0581
93 V C 0.0000
94 K C 0.0000
95 L C 0.0000
96 F C 0.0000
97 P C -1.6614
98 N C -2.2241
99 S C -1.5079
100 L C 0.0000
101 D C -2.4474
102 Q C -2.3259
103 T C -2.3379
104 D C -2.9503
105 M C 0.0000
106 H C -2.1647
107 G C -1.2777
108 D C -2.3413
109 S C 0.0000
110 E C -2.6020
111 Y C -1.3919
112 N C 0.0000
113 I C 0.0000
114 M C 0.0000
115 F C 0.0000
116 G C 0.0000
117 P C 0.0000
118 D C -0.6037
119 I C 0.0000
120 C C -0.1266
121 G C -0.7341
122 P C -0.9509
123 G C -0.7037
124 T C -0.7749
125 K C -1.8786
126 K C -2.0843
127 V C 0.0000
128 H C -0.6154
129 V C 0.0000
130 I C -0.0747
131 F C 0.0000
132 N C -1.7310
133 Y C -1.6035
134 K C -2.4724
135 G C -2.4523
136 K C -2.6784
137 N C -2.2836
138 V C 0.0000
139 L C -0.4107
140 I C 0.0000
141 N C -2.3281
142 K C -2.2484
143 D C -2.9739
144 I C 0.0000
145 R C -2.9135
146 C C 0.0000
147 K C -2.2964
148 D C -2.9238
149 D C -2.0374
150 E C -1.5037
151 F C -0.9623
152 T C 0.0000
153 H C -0.7399
154 L C 0.0000
155 Y C 0.0000
156 T C 0.0000
157 L C 0.0000
158 I C 0.0000
159 V C 0.0000
160 R C -2.3239
161 P C -2.0938
162 D C -1.8946
163 N C -1.5091
164 T C -1.2973
165 Y C 0.0000
166 E C -1.0619
167 V C 0.0000
168 K C -0.9915
169 I C 0.0000
170 D C -0.8933
171 N C -1.3339
172 S C -0.9917
173 Q C -1.3174
174 V C -0.5062
175 E C -1.0288
176 S C -0.6792
177 G C -0.8853
178 S C -1.2934
179 L C 0.0000
180 E C -2.1047
181 D C -2.8053
182 D C -2.0572
183 W C 0.0000
184 D C -2.2762
185 F C 0.0000
186 L C -1.1779
187 P C -1.7655
188 P C -1.8677
189 K C -3.0510
190 K C -3.2374
191 I C -1.9204
192 K C -2.0945
193 D C -2.0534
194 P C -1.8635
195 D C -2.5483
196 A C -1.8030
197 S C -1.7202
198 K C -2.6255
199 P C -2.5733
200 E C -3.5793
201 D C -3.4615
202 W C -3.1928
203 D C -4.7242
204 E C -4.0503
205 R C -3.7172
206 A C 0.0000
207 K C -3.7034
208 I C -2.0826
209 D C -3.4842
210 D C -3.4683
211 P C -1.8394
212 T C -1.6084
213 D C -2.9953
214 S C -2.6094
215 K C -3.1662
216 P C -2.7845
217 E C -3.7077
218 D C -3.5969
219 W C -3.0091
220 D C -4.1140
221 K C -3.1716
222 P C -1.8853
223 E C -2.2942
224 H C -1.3093
225 I C -0.4069
226 P C -0.3959
227 D C -1.0793
228 P C -1.3631
229 D C -2.7447
230 A C -2.2653
231 K C -3.0997
232 K C -2.6625
233 P C -2.2353
234 E C -3.1811
235 D C -3.0612
236 W C -2.4227
237 D C -3.8345
238 E C -4.1475
239 E C -3.2854
240 M C -1.6490
241 D C -2.7358
242 G C -3.0298
243 E C -3.6284
244 W C -2.7478
245 E C -2.5654
246 P C -1.4121
247 P C -0.5715
248 V C 0.7506
249 I C 0.4452
250 Q C -1.2867
251 N C -1.4735
252 P C -1.3943
253 E C -2.3542
254 Y C -2.2674
255 K C -3.0666
256 G C -2.3451
257 E C -3.5434
258 W C -3.0405
259 K C -3.7596
260 P C 0.0000
261 R C -3.7553
262 Q C -3.1792
263 I C -1.5535
264 D C -2.7814
265 N C -3.0477
266 P C -2.6373
267 D C -2.7783
268 Y C -2.8611
269 K C -2.5805
270 G C -1.7168
271 T C -1.0158
272 W C -0.3248
273 I C 0.8288
274 H C -0.8120
275 P C -1.0103
276 E C -2.1881
277 I C -1.3218
278 D C -2.6195
279 N C 0.0000
280 P C -1.4266
281 E C -2.0178
282 Y C -0.8806
283 S C -0.6038
284 P C -1.0384
285 D C -0.9274
286 P C -1.2609
287 S C -1.0789
288 I C 0.0000
289 Y C 0.0000
290 A C -1.7548
291 Y C -1.3932
292 D C -2.4043
293 N C -2.0317
294 F C 0.0000
295 G C 0.0000
296 V C 0.0000
297 L C 0.0000
298 G C 0.0000
299 L C 0.0000
300 D C 0.0000
301 L C 0.0000
302 W C 0.4451
303 Q C 0.0000
304 V C -0.5429
305 K C -1.7022
306 S C -1.4760
307 G C 0.0000
308 T C 0.0000
309 I C 0.0000
310 F C 0.0000
311 D C 0.0000
312 N C 0.0000
313 F C 0.0000
314 L C 0.0000
315 I C 0.0000
316 T C 0.0000
317 N C -1.1839
318 D C -1.6616
319 E C -2.1231
320 A C -1.4885
321 Y C -1.0751
322 A C 0.0000
323 E C -2.7177
324 E C -2.9820
325 F C -1.8043
326 G C 0.0000
327 N C -2.1434
328 E C -2.2055
329 T C 0.0000
330 W C -0.3448
331 G C -0.2744
332 V C 0.7040
333 T C 0.0000
334 K C -0.5303
335 A C -0.3596
336 A C -0.8348
337 E C 0.0000
338 K C -2.2579
339 Q C -2.8930
340 M C -2.5938
341 K C -3.3568
342 D C -4.6635
343 K C -4.9003
344 Q C -4.5813
345 D C -4.9458
346 E C -4.9589
347 E C -5.1477
348 Q C -5.1308
349 R C -5.0916
350 L C -3.8126
351 K C -5.1855
352 E C -5.9120
353 E C -5.9792
354 E C -6.1331
355 E C -6.2376
356 D C -6.2647
357 K C -6.8782
358 K C -6.8349
359 R C -6.9069
360 K C -6.9054
361 E C -6.9111
362 E C -6.9230
363 E C -6.9556
364 E C -6.6793
365 A C -5.4897
366 E C -5.9319
367 D C -5.6781
368 K C -4.9398
369 E C -4.0232
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.0019 3.2973 View CSV PDB
4.5 -1.179 3.1671 View CSV PDB
5.0 -1.4014 3.0096 View CSV PDB
5.5 -1.6338 2.8504 View CSV PDB
6.0 -1.8383 2.7113 View CSV PDB
6.5 -1.9866 2.6302 View CSV PDB
7.0 -2.0711 2.6124 View CSV PDB
7.5 -2.106 2.5869 View CSV PDB
8.0 -2.1094 2.5517 View CSV PDB
8.5 -2.0877 2.5159 View CSV PDB
9.0 -2.0385 2.4883 View CSV PDB