Project name: 4017a4628381ba

Status: done

Started: 2026-10-21 12:39:40
Settings
Chain sequence(s) MCGRRGGIWLALAAALLHVSLQGEFQRRLYKELVKNYNPLERPVANDSQPLTVYFSLSLLQIMDVDEKNQVLTTNIWLQMSWTDHYLQWNMSEYPGVKNVRFPDGQIWKPDILLYNSADERFDATFHTNVLVNASGHCQYLPPGIFKSSCYIDVRWFPFDVQQCKLKFGSWSYGGWSLDLQMQEADISSYIPNGEWDLMGIPGKRNEKFYECCKEPYPDVTYTVTMRRRTLYYGLNLLIPCVLISALALLVFLLPADSGEKISLGITVLLSLTVFMLLVAEIMPATSDSVPLIAQYFASTMIIVGLSVVVTVIVLRYHHHDPDGGKMPKWTRIILLNWCAWFLRMKRPGEDKVRPACQHKPRRCSLASVELSAGAGPPTSNGNLLYIGFRGLEGMHCAPTPDSGVVCGRLACSPTHDEHLMHGTHPSDGDPDLAKILEEVRYIANRFRCQDESEVICSEWKFAACVVDRLCLMAFSVFTIICTIGILMSAPNFVEAVSKDFA 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                                          (00:17:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4017a4628381ba/tmp/folded.pdb                 (00:17:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:26:02)
Show buried residues

Minimal score value
-3.9379
Maximal score value
4.3562
Average score
-0.2669
Total score value
-133.965

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 0.7475
2 C A 0.0779
3 G A -1.4093
4 R A -2.5513
5 R A -2.1488
6 G A -0.9744
7 G A -0.0604
8 I A 1.5729
9 W A 2.3973
10 L A 2.6526
11 A A 2.4136
12 L A 2.9606
13 A A 2.4483
14 A A 2.2686
15 A A 2.0416
16 L A 2.7364
17 L A 2.5555
18 H A 1.2460
19 V A 2.1424
20 S A 0.6448
21 L A 0.5014
22 Q A -1.0201
23 G A -1.7146
24 E A -2.3381
25 F A -2.0990
26 Q A -2.8321
27 R A -3.9379
28 R A -3.8205
29 L A 0.0000
30 Y A -2.5110
31 K A -3.8654
32 E A -3.6598
33 L A -1.7297
34 V A -1.5469
35 K A -3.0251
36 N A -2.3612
37 Y A -1.2216
38 N A -1.1213
39 P A -0.6533
40 L A 0.2331
41 E A -1.4056
42 R A -1.1230
43 P A 0.0000
44 V A 0.0000
45 A A -1.1516
46 N A -2.5214
47 D A -2.7368
48 S A -1.7792
49 Q A -1.8633
50 P A -0.8499
51 L A 0.0000
52 T A -0.1578
53 V A 0.0000
54 Y A 0.5132
55 F A 0.0000
56 S A -0.6761
57 L A 0.0000
58 S A 0.0000
59 L A 0.0000
60 L A 0.6233
61 Q A 0.2715
62 I A 0.0000
63 M A -0.4343
64 D A -1.9868
65 V A 0.0000
66 D A -2.0792
67 E A -1.8157
68 K A -2.8513
69 N A -2.3828
70 Q A -1.4930
71 V A -1.3084
72 L A 0.0000
73 T A 0.0000
74 T A 0.0000
75 N A -0.0503
76 I A 0.0000
77 W A 0.7878
78 L A 0.0000
79 Q A -0.2209
80 M A 0.0000
81 S A -0.1751
82 W A 0.0000
83 T A -0.3240
84 D A 0.0000
85 H A -0.3898
86 Y A 0.3453
87 L A 0.0000
88 Q A -0.9216
89 W A -1.4624
90 N A -2.0274
91 M A -1.5639
92 S A -1.3861
93 E A -2.1659
94 Y A -1.9622
95 P A -1.2461
96 G A -1.3522
97 V A 0.0000
98 K A -2.3519
99 N A -2.0146
100 V A 0.0000
101 R A -2.0751
102 F A 0.0000
103 P A -1.6014
104 D A -1.9044
105 G A -1.2268
106 Q A -0.8940
107 I A 0.0000
108 W A 0.0000
109 K A -1.0076
110 P A 0.0000
111 D A -0.3087
112 I A 0.0000
113 L A 0.1414
114 L A 0.0000
115 Y A 0.3549
116 N A -0.5171
117 S A -1.0410
118 A A -1.2024
119 D A -2.1311
120 E A -3.0394
121 R A -3.1766
122 F A -1.6075
123 D A -2.0803
124 A A -1.0678
125 T A 0.2747
126 F A 1.3310
127 H A -0.6334
128 T A -0.6353
129 N A -1.7656
130 V A 0.0000
131 L A -1.0073
132 V A 0.0000
133 N A -1.4698
134 A A 0.0000
135 S A -1.0280
136 G A 0.0000
137 H A -0.8350
138 C A 0.0000
139 Q A -0.8758
140 Y A 0.0000
141 L A 0.3939
142 P A 0.0000
143 P A 0.7863
144 G A 0.0000
145 I A 0.6298
146 F A 0.0000
147 K A -1.1793
148 S A 0.0000
149 S A -0.6341
150 C A 0.0000
151 Y A 0.5269
152 I A 0.0000
153 D A -0.6396
154 V A 0.0000
155 R A -1.1185
156 W A 0.0476
157 F A 0.0000
158 P A 0.0000
159 F A 0.2690
160 D A 0.0000
161 V A 0.6065
162 Q A 0.0000
163 Q A -1.0287
164 C A 0.0000
165 K A -1.6370
166 L A 0.0000
167 K A -1.1435
168 F A 0.0000
169 G A 0.0000
170 S A 0.0000
171 W A 1.1544
172 S A 0.4127
173 Y A 0.5212
174 G A 0.3253
175 G A 0.1719
176 W A 0.6479
177 S A -0.1295
178 L A 0.0000
179 D A -0.2679
180 L A 0.0000
181 Q A -0.3696
182 M A -0.9378
183 Q A -1.6537
184 E A -2.4318
185 A A -1.3250
186 D A -0.9127
187 I A 0.4487
188 S A 0.1802
189 S A 0.3025
190 Y A 0.9154
191 I A 1.5906
192 P A 0.0072
193 N A -0.9241
194 G A -1.1681
195 E A -1.6358
196 W A 0.0000
197 D A -1.1881
198 L A 0.3851
199 M A 0.6672
200 G A 0.2388
201 I A 0.0000
202 P A -1.1316
203 G A -2.0112
204 K A -2.5247
205 R A -2.0532
206 N A -2.1996
207 E A -2.2692
208 K A -1.4122
209 F A 0.3972
210 Y A -0.1472
211 E A -1.2523
212 C A -0.0292
213 C A -0.3479
214 K A -1.4015
215 E A -0.6685
216 P A 0.0000
217 Y A -0.2895
218 P A 0.0000
219 D A 0.0000
220 V A 0.0000
221 T A 0.0000
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 -0.2613
228 R A 0.0000
229 R A -1.1249
230 T A 0.0000
231 L A 1.2530
232 Y A 1.4343
233 Y A 1.1411
234 G A 1.4841
235 L A 2.1530
236 N A 0.4658
237 L A 0.0000
238 L A 2.1098
239 I A 3.2218
240 P A 2.0361
241 C A 0.0000
242 V A 3.1168
243 L A 3.0134
244 I A 0.0000
245 S A 1.6553
246 A A 1.5706
247 L A 1.8142
248 A A 0.0000
249 L A 1.2783
250 L A 1.9205
251 V A 0.0000
252 F A 0.0000
253 L A 2.0236
254 L A 0.5948
255 P A -0.5492
256 A A -1.3115
257 D A -2.4442
258 S A -1.8495
259 G A -1.8500
260 E A -2.1772
261 K A 0.0000
262 I A 0.5407
263 S A -0.2372
264 L A 0.3665
265 G A 0.0000
266 I A 1.5075
267 T A 1.1255
268 V A 0.0000
269 L A 1.8927
270 L A 2.4173
271 S A 1.6404
272 L A 0.0000
273 T A 2.2202
274 V A 3.2642
275 F A 2.4557
276 M A 2.0302
277 L A 2.5799
278 L A 2.1313
279 V A 0.0000
280 A A 0.4446
281 E A -0.9214
282 I A -0.2323
283 M A 0.0000
284 P A 0.0000
285 A A -0.7184
286 T A -0.6119
287 S A -0.6729
288 D A -1.7933
289 S A -0.6131
290 V A 0.7113
291 P A -0.1212
292 L A 0.0778
293 I A 0.0000
294 A A 0.0923
295 Q A -0.3819
296 Y A 0.0000
297 F A 0.0000
298 A A 0.3605
299 S A 0.6296
300 T A 0.0000
301 M A 1.5901
302 I A 2.4646
303 I A 0.0000
304 V A 0.0000
305 G A 1.9628
306 L A 2.4382
307 S A 0.0000
308 V A 2.1709
309 V A 2.9984
310 V A 1.9968
311 T A 0.0000
312 V A 1.8058
313 I A 1.7054
314 V A 0.0000
315 L A 0.0000
316 R A -1.6803
317 Y A -0.9168
318 H A -1.5684
319 H A -2.4528
320 H A -2.4925
321 D A -3.1812
322 P A -2.9541
323 D A -3.0585
324 G A -2.5454
325 G A -2.2693
326 K A -2.6307
327 M A 0.0000
328 P A -1.0575
329 K A -1.0911
330 W A 1.0062
331 T A 0.0000
332 R A -0.1200
333 I A 1.7074
334 I A 2.0870
335 L A 1.5442
336 L A 0.0000
337 N A 0.4954
338 W A 1.7564
339 C A 0.0000
340 A A 0.0000
341 W A 0.8209
342 F A 1.1911
343 L A 0.0000
344 R A -1.4785
345 M A -1.5339
346 K A -2.8002
347 R A -2.9581
348 P A -2.2295
349 G A -2.6168
350 E A -3.7627
351 D A -3.6264
352 K A -3.0025
353 V A -0.8389
354 R A -1.9549
355 P A -0.8512
356 A A -0.3679
357 C A -0.6914
358 Q A -2.1375
359 H A -2.4964
360 K A -3.3022
361 P A -2.7677
362 R A -3.3105
363 R A -2.5614
364 C A -0.4120
365 S A 0.3193
366 L A 1.3954
367 A A 1.0488
368 S A 0.6411
369 V A 1.1387
370 E A -0.2602
371 L A 0.9054
372 S A 0.0660
373 A A 0.0592
374 G A -0.5471
375 A A -0.4318
376 G A -0.7043
377 P A -0.6181
378 P A -0.5675
379 T A -0.6111
380 S A -1.0317
381 N A -1.8971
382 G A -1.4561
383 N A -0.4431
384 L A 2.0461
385 L A 3.1181
386 Y A 3.3834
387 I A 3.3935
388 G A 1.5426
389 F A 1.4614
390 R A -0.9274
391 G A -0.6471
392 L A 0.0670
393 E A -1.1039
394 G A -0.8112
395 M A 0.1076
396 H A -0.1952
397 C A 0.4107
398 A A 0.0387
399 P A -0.1549
400 T A -0.6488
401 P A -1.2975
402 D A -2.1306
403 S A -1.0038
404 G A 0.2503
405 V A 2.4786
406 V A 2.5492
407 C A 1.5352
408 G A 0.0987
409 R A -0.8039
410 L A 0.8051
411 A A 0.4795
412 C A 0.7684
413 S A 0.0824
414 P A -0.6527
415 T A -1.2685
416 H A -2.6694
417 D A -3.2529
418 E A -2.9816
419 H A -1.6289
420 L A 0.5932
421 M A 0.7156
422 H A -0.5606
423 G A -0.8568
424 T A -0.9371
425 H A -1.6056
426 P A -1.4694
427 S A -1.7742
428 D A -2.7781
429 G A -2.2846
430 D A -2.6643
431 P A -1.8509
432 D A -1.7794
433 L A -0.0440
434 A A -0.6626
435 K A -1.7825
436 I A 0.4944
437 L A 0.4051
438 E A -1.3578
439 E A -1.1764
440 V A 0.1455
441 R A -1.4662
442 Y A -0.4625
443 I A -0.0355
444 A A -0.9483
445 N A -2.2402
446 R A -2.1676
447 F A -1.0254
448 R A -3.0840
449 C A -2.3350
450 Q A -3.1272
451 D A -3.6605
452 E A -3.1562
453 S A -2.7711
454 E A -2.6689
455 V A -0.5341
456 I A -1.5323
457 C A -1.5391
458 S A -0.7543
459 E A -1.0585
460 W A 0.0000
461 K A -1.0332
462 F A -0.4104
463 A A 0.0000
464 A A 0.0000
465 C A 0.4082
466 V A 0.0000
467 V A 0.5640
468 D A 0.0000
469 R A 0.0973
470 L A 0.5375
471 C A 0.6879
472 L A 1.0836
473 M A 1.0539
474 A A 1.1273
475 F A 0.0000
476 S A 2.2827
477 V A 3.6175
478 F A 3.5299
479 T A 3.0770
480 I A 4.3041
481 I A 4.3562
482 C A 2.7523
483 T A 2.8869
484 I A 3.1776
485 G A 1.9768
486 I A 1.7439
487 L A 2.0353
488 M A 1.8384
489 S A 0.8608
490 A A 0.0000
491 P A 0.1520
492 N A 0.1989
493 F A 1.0813
494 V A 1.1956
495 E A -0.9576
496 A A 0.0000
497 V A 0.6211
498 S A -0.0878
499 K A -1.1997
500 D A 0.0000
501 F A 1.5664
502 A A 0.4535
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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 0.1361 6.4467 View CSV PDB
4.5 0.0696 6.4467 View CSV PDB
5.0 -0.0116 6.4467 View CSV PDB
5.5 -0.0926 6.4467 View CSV PDB
6.0 -0.1578 6.4467 View CSV PDB
6.5 -0.1976 6.4467 View CSV PDB
7.0 -0.2133 6.4467 View CSV PDB
7.5 -0.214 6.4467 View CSV PDB
8.0 -0.2067 6.4467 View CSV PDB
8.5 -0.1922 6.4467 View CSV PDB
9.0 -0.1685 6.4467 View CSV PDB