Project name: 700bf66ff62d7b

Status: done

Started: 2026-10-21 12:39:56
Settings
Chain sequence(s) MCGGRGGIWLALAAALLHVSLQGEFQRRLYKELVKNYNPLERPVANDSQPLTVYFSLSLLQIMDVDEKNQVLTTNIWLQMSWTDHYLQWNMSEYPGVKNVRFPDGQIWKPDILLYNSADERFDATFHTNVLVNASGHCQYLPPGIFKSSCYIDVRWFPFDVQQCKLKFGSWSYGGWSLDLQMQEADISSYIPNGEWDLMGIPGKRNEKFYECCKEPYPDVTYTVTMRRRTLYYGLNLLIPCVLISALALLVFLLPADSGEKISLGITVLLSLTVFMLLVAEIMPATSDSVPLIAQYFASTMIIVGLSVVVTVIVLRYHHHDPDGGKMPKWTRIILLNWCAWFLRMKRPGEDKVRPACQHKPRRCSLASVELSAGAGPPTSNGNLLYIGFRGLEGMHCAPTPDSGVVCGRLACSPTHDEHLMHGAHPSDGDPDLAKILEEVRYIANRFRCQDESEVICSEWKFAACVVDRLCLMAFSVFTIICTIGILMSAPNFVEAVSKDFA input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
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 A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:05)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:16:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/700bf66ff62d7b/tmp/folded.pdb                 (00:16:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:25:23)
Show buried residues

Minimal score value
-3.8252
Maximal score value
4.1797
Average score
-0.2848
Total score value
-142.9526

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 M A 1.2284
2 C A 0.6474
3 G A -0.6846
4 G A -1.3226
5 R A -1.9568
6 G A -0.8438
7 G A 0.1464
8 I A 1.5740
9 W A 2.3057
10 L A 2.6104
11 A A 2.1295
12 L A 2.7943
13 A A 2.4727
14 A A 2.1879
15 A A 2.0409
16 L A 2.5593
17 L A 2.5225
18 H A 1.2982
19 V A 2.1639
20 S A 0.7411
21 L A 0.7808
22 Q A -0.9874
23 G A -1.9093
24 E A -2.6687
25 F A -1.8520
26 Q A -2.7141
27 R A -3.8252
28 R A -3.6467
29 L A 0.0000
30 Y A -2.1508
31 K A -3.4074
32 E A -2.9861
33 L A -1.3808
34 V A -1.2919
35 K A -2.7833
36 N A -2.2515
37 Y A -1.1303
38 N A -1.1038
39 P A -0.5469
40 L A 0.3329
41 E A -1.3829
42 R A -1.2426
43 P A 0.0000
44 V A 0.0000
45 A A -1.2697
46 N A -2.6435
47 D A -3.0861
48 S A -1.8877
49 Q A -2.0918
50 P A -0.9722
51 L A 0.0000
52 T A -0.1962
53 V A 0.0000
54 Y A 0.5652
55 F A 0.0000
56 S A -0.6787
57 L A 0.0000
58 S A 0.0000
59 L A 0.0000
60 L A 0.6552
61 Q A 0.2219
62 I A 0.0000
63 M A -0.6327
64 D A -2.0013
65 V A 0.0000
66 D A -2.0024
67 E A -1.7150
68 K A -2.7522
69 N A -2.2606
70 Q A -1.2238
71 V A -1.1896
72 L A 0.0000
73 T A 0.0000
74 T A 0.0000
75 N A -0.1702
76 I A 0.0000
77 W A 0.7093
78 L A 0.0000
79 Q A -0.2064
80 M A 0.0000
81 S A -0.0784
82 W A 0.0000
83 T A -0.3966
84 D A 0.0000
85 H A -0.7094
86 Y A 0.1956
87 L A 0.0000
88 Q A -1.0239
89 W A -1.3996
90 N A -2.0901
91 M A -1.6797
92 S A -1.4674
93 E A -2.1916
94 Y A 0.0000
95 P A -1.2632
96 G A -1.2593
97 V A 0.0000
98 K A -2.3683
99 N A -2.0037
100 V A 0.0000
101 R A -2.2750
102 F A 0.0000
103 P A -1.5738
104 D A -1.5912
105 G A -1.0720
106 Q A -0.8115
107 I A 0.0000
108 W A 0.0000
109 K A -0.8163
110 P A 0.0000
111 D A -0.2043
112 I A 0.0000
113 L A 0.4697
114 L A 0.0000
115 Y A 0.3769
116 N A -0.5684
117 S A -0.8431
118 A A -1.1645
119 D A -1.9660
120 E A -2.7962
121 R A -2.5561
122 F A -0.8798
123 D A -0.8534
124 A A -0.5103
125 T A 0.5222
126 F A 1.2150
127 H A -0.6060
128 T A -0.8253
129 N A -1.9308
130 V A 0.0000
131 L A -1.0387
132 V A 0.0000
133 N A -1.4653
134 A A 0.0000
135 S A -1.0807
136 G A 0.0000
137 H A -0.8402
138 C A 0.0000
139 Q A -0.7313
140 Y A 0.0000
141 L A 0.2552
142 P A 0.0000
143 P A 0.6615
144 G A 0.0000
145 I A 0.5611
146 F A 0.0000
147 K A -1.1893
148 S A 0.0000
149 S A -0.6261
150 C A 0.0000
151 Y A 0.5751
152 I A 0.0000
153 D A -0.6455
154 V A 0.0000
155 R A -1.2741
156 W A -0.0275
157 F A 0.0000
158 P A 0.0000
159 F A 0.2168
160 D A 0.0000
161 V A 0.4154
162 Q A 0.0000
163 Q A -1.1243
164 C A 0.0000
165 K A -1.8543
166 L A 0.0000
167 K A -0.9948
168 F A 0.0000
169 G A 0.0000
170 S A 0.0000
171 W A 1.1760
172 S A 0.4190
173 Y A 0.5401
174 G A 0.3224
175 G A 0.1210
176 W A 0.7825
177 S A -0.1894
178 L A 0.0000
179 D A -0.3158
180 L A 0.0000
181 Q A -0.3404
182 M A -0.9226
183 Q A -1.6479
184 E A -2.4524
185 A A -1.3554
186 D A -0.9644
187 I A 0.4098
188 S A 0.1696
189 S A 0.3060
190 Y A 0.9113
191 I A 1.5820
192 P A -0.0184
193 N A -0.9960
194 G A -1.2564
195 E A -1.7683
196 W A 0.0000
197 D A -1.4522
198 L A 0.2869
199 M A 0.5838
200 G A 0.1918
201 I A 0.0000
202 P A -1.1667
203 G A -2.0134
204 K A -2.4856
205 R A -1.9939
206 N A -2.2401
207 E A -2.3602
208 K A -1.5738
209 F A 0.3207
210 Y A -0.1896
211 E A -1.2603
212 C A -0.0122
213 C A -0.3129
214 K A -1.3776
215 E A -0.6684
216 P A -0.4074
217 Y A -0.3434
218 P A 0.0000
219 D A 0.0000
220 V A 0.0000
221 T A -1.3254
222 Y A 0.0000
223 T A 0.0000
224 V A 0.0000
225 T A 0.0000
226 M A 0.0000
227 R A 0.0000
228 R A 0.0000
229 R A -1.5032
230 T A 0.0000
231 L A 1.1591
232 Y A 1.4008
233 Y A 1.1215
234 G A 1.4878
235 L A 2.1773
236 N A 0.4793
237 L A 0.0000
238 L A 2.1479
239 I A 3.2370
240 P A 2.0380
241 C A 0.0000
242 V A 3.1162
243 L A 3.0166
244 I A 0.0000
245 S A 1.6499
246 A A 1.5639
247 L A 1.8194
248 A A 0.0000
249 L A 1.3116
250 L A 1.9117
251 V A 0.0000
252 F A 0.0000
253 L A 1.9215
254 L A 0.5517
255 P A -0.5578
256 A A -1.3082
257 D A -2.4254
258 S A -1.8542
259 G A -1.8234
260 E A -2.1597
261 K A 0.0000
262 I A 0.5530
263 S A -0.1495
264 L A 0.4147
265 G A 0.0000
266 I A 1.5608
267 T A 1.1554
268 V A 0.0000
269 L A 1.8819
270 L A 2.4097
271 S A 1.6207
272 L A 0.0000
273 T A 2.2101
274 V A 3.2335
275 F A 2.3960
276 M A 2.0080
277 L A 2.5774
278 L A 2.1244
279 V A 0.0000
280 A A 0.4691
281 E A -0.8654
282 I A -0.1199
283 M A 0.0000
284 P A 0.0000
285 A A -0.7170
286 T A -0.4868
287 S A -0.6789
288 D A -1.7946
289 S A -0.6179
290 V A 0.7283
291 P A -0.1484
292 L A 0.0775
293 I A 0.0000
294 A A 0.1159
295 Q A -0.4586
296 Y A 0.0000
297 F A 0.0000
298 A A 0.4016
299 S A 0.6874
300 T A 0.0000
301 M A 1.6140
302 I A 2.4763
303 I A 0.0000
304 V A 0.0000
305 G A 1.9695
306 L A 2.4567
307 S A 0.0000
308 V A 2.0708
309 V A 2.8341
310 V A 1.8072
311 T A 0.0000
312 V A 1.4596
313 I A 1.3201
314 V A 0.0000
315 L A -0.6874
316 R A -1.7959
317 Y A -0.9705
318 H A -1.5612
319 H A -2.4366
320 H A -2.5142
321 D A -3.2203
322 P A -2.8625
323 D A -3.0870
324 G A -2.5708
325 G A -2.2915
326 K A -2.5776
327 M A 0.0000
328 P A -1.1284
329 K A -1.4092
330 W A 0.5037
331 T A 0.0000
332 R A -0.5949
333 I A 0.4796
334 I A 1.0586
335 L A 1.0454
336 L A 0.0000
337 N A 0.2343
338 W A 1.4117
339 C A 0.0000
340 A A 0.0000
341 W A 0.7533
342 F A 1.0208
343 L A 0.0000
344 R A -1.5119
345 M A -1.5203
346 K A -2.8664
347 R A -2.6327
348 P A -2.2223
349 G A -2.6444
350 E A -3.5934
351 D A -3.7971
352 K A -2.8527
353 V A -0.8273
354 R A -1.8348
355 P A -0.8124
356 A A -0.3455
357 C A -0.6613
358 Q A -2.0722
359 H A -2.4747
360 K A -3.3045
361 P A -2.7504
362 R A -3.3054
363 R A -2.7140
364 C A -0.4426
365 S A 0.3140
366 L A 1.5713
367 A A 1.0455
368 S A 0.6423
369 V A 1.1354
370 E A -0.2370
371 L A 0.9068
372 S A 0.0262
373 A A 0.0422
374 G A -0.5467
375 A A -0.4496
376 G A -0.7013
377 P A -0.6168
378 P A -0.5646
379 T A -0.6039
380 S A -1.1533
381 N A -1.9084
382 G A -1.4068
383 N A -0.5024
384 L A 2.0616
385 L A 3.0945
386 Y A 3.3284
387 I A 3.2240
388 G A 1.5067
389 F A 1.4744
390 R A -0.9099
391 G A -0.7002
392 L A 0.1928
393 E A -1.5132
394 G A -0.8091
395 M A 0.1238
396 H A -0.4366
397 C A 0.4376
398 A A 0.0247
399 P A -0.2515
400 T A -0.6872
401 P A -1.3370
402 D A -1.9428
403 S A -0.7172
404 G A 0.4201
405 V A 2.2959
406 V A 2.5165
407 C A 1.5104
408 G A 0.0597
409 R A -0.7944
410 L A 0.8246
411 A A 0.5062
412 C A 0.6816
413 S A -0.1512
414 P A -0.7117
415 T A -1.3388
416 H A -2.6234
417 D A -3.2306
418 E A -2.9836
419 H A -1.6976
420 L A 0.5063
421 M A 0.7327
422 H A -0.5749
423 G A -0.6535
424 A A -0.7900
425 H A -1.5467
426 P A -1.4260
427 S A -1.7537
428 D A -2.7742
429 G A -2.3662
430 D A -2.8718
431 P A -2.1039
432 D A -2.2409
433 L A -0.8396
434 A A -1.2735
435 K A -2.4671
436 I A -0.4915
437 L A -0.2693
438 E A -2.1871
439 E A -1.5300
440 V A 0.0717
441 R A -1.5915
442 Y A -0.4460
443 I A -0.0268
444 A A -0.9217
445 N A -2.1513
446 R A -2.1225
447 F A -1.0242
448 R A -3.0754
449 C A -2.3495
450 Q A -3.0975
451 D A -3.6586
452 E A -3.1479
453 S A -2.7000
454 E A -2.5895
455 V A -0.4128
456 I A -1.3730
457 C A -1.3676
458 S A -0.5196
459 E A -0.5760
460 W A 0.0000
461 K A -0.9600
462 F A -0.2711
463 A A 0.0000
464 A A 0.0000
465 C A 0.3131
466 V A 0.0000
467 V A 0.3920
468 D A 0.3459
469 R A -0.2580
470 L A 0.4719
471 C A 0.5737
472 L A 1.0002
473 M A 0.9801
474 A A 0.9729
475 F A 0.0000
476 S A 2.0062
477 V A 2.8841
478 F A 3.3398
479 T A 2.9111
480 I A 4.0613
481 I A 4.1797
482 C A 2.6724
483 T A 2.8069
484 I A 3.1731
485 G A 1.9778
486 I A 1.6857
487 L A 1.9677
488 M A 1.8336
489 S A 0.8529
490 A A 0.0000
491 P A 0.1294
492 N A 0.1273
493 F A 1.0132
494 V A 1.0476
495 E A -1.3515
496 A A 0.0000
497 V A 0.3645
498 S A -0.3232
499 K A -1.5109
500 D A -0.4322
501 F A 1.4287
502 A A 0.3647
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.

pH
Average A3D Score
Max A3D Score
4.0 0.1254 6.3612 View CSV PDB
4.5 0.061 6.3612 View CSV PDB
5.0 -0.0181 6.3612 View CSV PDB
5.5 -0.0961 6.3612 View CSV PDB
6.0 -0.1578 6.3612 View CSV PDB
6.5 -0.1949 6.3612 View CSV PDB
7.0 -0.2094 6.3612 View CSV PDB
7.5 -0.2091 6.3612 View CSV PDB
8.0 -0.2003 6.3612 View CSV PDB
8.5 -0.1841 6.3612 View CSV PDB
9.0 -0.1594 6.3612 View CSV PDB