Project name: c685e44310678a

Status: done

Started: 2026-10-21 12:52:17
Settings
Chain sequence(s) MAMSLQGSRRASAGSRRRTSPPVSVRDAYGTASLSSSSNSGSCKGSDSSPTPRRSMKYTLCSDNHGIKPPTPEQYLTPLQQKEVCIRHLKARLKDTQDRLQDRDTEIDDLKTQLSRMQEDWIEEECHRVEAQLALKEARKEIRQLKQVIDTVKNNLIDKDKGLQKYFVDINIQNKKLETLLHSMEVAQNGVAKEEGTGESAGGSPARSLTRSSTYTKLSDPAVCGDRQAGDPSNTPAEDRADSGFVAADDTLSRTEALEASSLLSSGVDCGFEEASLHSSFNLGPRFPASNTYEKLLCGMEAAVQASCMQERAIQTDFVQYQPDLNTILEKVGQAQGCSSVLKDRHSELDLHPSGPRDPDSAVVVTVGDEPEAPEPITRGPAIHRPAVNSNPGLPVSVVCPVEEEEEAAAAAAAAAAATTTTTTTEKEPKSYWSRHYIVDLLAVVVPAVPTVAWLCRSQRRQGQPIYNISSLLRGCCTVALHSIRRISCSLSQPSAGSSGGSQL 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                                          (00:15:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c685e44310678a/tmp/folded.pdb                 (00:15:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:18:00)
Show buried residues

Minimal score value
-4.8324
Maximal score value
3.7761
Average score
-0.7836
Total score value
-394.9548

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 1.3403
2 A A 1.3590
3 M A 1.5664
4 S A 0.9828
5 L A 0.9644
6 Q A -0.9860
7 G A -1.5654
8 S A -1.8910
9 R A -3.1121
10 R A -2.8719
11 A A -1.5083
12 S A -1.0037
13 A A -0.7565
14 G A -1.2134
15 S A -1.7507
16 R A -3.4233
17 R A -3.8140
18 R A -3.3196
19 T A -1.8524
20 S A -0.9295
21 P A -0.2766
22 P A 0.6047
23 V A 1.6809
24 S A 0.7065
25 V A 0.7625
26 R A -1.5268
27 D A -1.9894
28 A A -0.6923
29 Y A 0.4335
30 G A 0.1003
31 T A -0.0116
32 A A 0.3193
33 S A 0.5750
34 L A 1.2952
35 S A 0.3047
36 S A -0.3159
37 S A -0.7689
38 S A -1.1487
39 N A -1.6889
40 S A -1.1860
41 G A -0.8405
42 S A -0.7062
43 C A -0.4137
44 K A -1.8968
45 G A -1.8006
46 S A -1.7588
47 D A -2.3470
48 S A -1.3002
49 S A -0.9142
50 P A -0.9572
51 T A -1.0925
52 P A -1.6732
53 R A -2.9667
54 R A -2.8861
55 S A -1.5473
56 M A 0.0023
57 K A -0.8524
58 Y A 1.1063
59 T A 0.9232
60 L A 1.7369
61 C A 0.7996
62 S A -0.7667
63 D A -2.0946
64 N A -2.3091
65 H A -2.0452
66 G A -1.1872
67 I A -0.0059
68 K A -1.2836
69 P A -0.6955
70 P A -0.7875
71 T A -1.1467
72 P A -1.0802
73 E A -2.0031
74 Q A -1.5027
75 Y A 0.0386
76 L A -0.5141
77 T A -0.5000
78 P A -0.7131
79 L A 0.1122
80 Q A -1.1245
81 Q A -1.8282
82 K A -2.0695
83 E A -1.8783
84 V A -0.9929
85 C A -0.6360
86 I A -1.3740
87 R A -2.5298
88 H A -2.1110
89 L A -1.2813
90 K A -2.6302
91 A A -2.7530
92 R A -3.3052
93 L A -2.2457
94 K A -3.6479
95 D A -3.6288
96 T A -2.8754
97 Q A -3.3948
98 D A -4.1321
99 R A -3.5949
100 L A -2.4152
101 Q A -3.3225
102 D A -3.8703
103 R A -3.3856
104 D A -2.9531
105 T A -2.9406
106 E A -3.1170
107 I A -1.3886
108 D A -2.8939
109 D A -2.8706
110 L A -0.9759
111 K A -2.0757
112 T A -1.8725
113 Q A -1.4890
114 L A -1.0087
115 S A -1.7762
116 R A -2.5776
117 M A -1.3553
118 Q A -2.0158
119 E A -3.4131
120 D A -3.2477
121 W A -1.5051
122 I A -1.6874
123 E A -3.3642
124 E A -3.7916
125 E A -2.5919
126 C A -2.0952
127 H A -3.0022
128 R A -3.1465
129 V A -1.2351
130 E A -2.2778
131 A A -1.6409
132 Q A -1.5546
133 L A -1.0801
134 A A -1.1368
135 L A -0.9967
136 K A -3.1494
137 E A -3.6836
138 A A -2.8272
139 R A -3.8531
140 K A -4.8324
141 E A -4.4194
142 I A -2.6072
143 R A -3.9241
144 Q A -3.1773
145 L A -1.2912
146 K A -2.2496
147 Q A -2.0880
148 V A 0.2937
149 I A 0.3186
150 D A -1.8581
151 T A -0.6921
152 V A 0.2299
153 K A -1.6355
154 N A -2.2308
155 N A -1.9254
156 L A -1.2124
157 I A -1.5274
158 D A -3.4821
159 K A -3.7263
160 D A -3.4020
161 K A -3.3587
162 G A -2.0238
163 L A -0.5998
164 Q A -1.6162
165 K A -1.6331
166 Y A 0.9137
167 F A 1.6708
168 V A 0.7773
169 D A -0.7413
170 I A -0.2131
171 N A -0.9511
172 I A -0.6783
173 Q A -1.9667
174 N A -2.5234
175 K A -3.0273
176 K A -2.4693
177 L A -1.0453
178 E A -1.9924
179 T A -1.2610
180 L A 0.6924
181 L A 0.8000
182 H A -0.5509
183 S A 0.3710
184 M A 0.2870
185 E A -1.1916
186 V A 0.4848
187 A A -0.1380
188 Q A -1.3660
189 N A -1.5244
190 G A -0.5869
191 V A 0.4275
192 A A -1.1840
193 K A -2.9721
194 E A -3.3681
195 E A -3.3525
196 G A -2.3016
197 T A -1.3260
198 G A -1.6620
199 E A -2.2334
200 S A -1.3041
201 A A -0.8082
202 G A -0.8397
203 G A -0.8857
204 S A -0.8462
205 P A -0.9191
206 A A -1.1041
207 R A -1.6590
208 S A -0.5628
209 L A 0.5265
210 T A -0.3632
211 R A -1.7038
212 S A -1.2361
213 S A -0.4790
214 T A 0.0341
215 Y A 0.8455
216 T A 0.0987
217 K A -0.9932
218 L A 0.1618
219 S A -0.6985
220 D A -1.8684
221 P A -0.6255
222 A A 0.5684
223 V A 2.0165
224 C A 0.9847
225 G A -1.1006
226 D A -2.9710
227 R A -3.3825
228 Q A -2.6128
229 A A -1.5502
230 G A -1.6111
231 D A -2.3159
232 P A -1.7017
233 S A -1.4985
234 N A -1.7166
235 T A -0.8344
236 P A -0.9233
237 A A -1.4591
238 E A -3.1617
239 D A -3.6143
240 R A -3.4211
241 A A -2.2045
242 D A -2.3594
243 S A -0.7137
244 G A 0.3550
245 F A 2.5472
246 V A 2.4237
247 A A 0.6994
248 A A -0.5621
249 D A -2.2582
250 D A -2.3675
251 T A -0.8719
252 L A 0.4082
253 S A -0.8214
254 R A -2.0574
255 T A -1.5086
256 E A -2.1837
257 A A -0.7357
258 L A 0.1891
259 E A -1.1672
260 A A -0.6674
261 S A -0.2168
262 S A 0.8341
263 L A 2.0759
264 L A 2.0251
265 S A 0.7982
266 S A 0.1488
267 G A -0.0180
268 V A 0.7846
269 D A -0.7999
270 C A 0.3799
271 G A 0.1168
272 F A 0.5916
273 E A -1.8108
274 E A -2.2937
275 A A -0.9648
276 S A 0.0530
277 L A 0.9288
278 H A -0.4443
279 S A -0.0423
280 S A 0.2544
281 F A 1.5252
282 N A 0.2417
283 L A 0.9419
284 G A -0.1784
285 P A -0.6196
286 R A -1.0240
287 F A 0.8054
288 P A 0.0770
289 A A -0.0967
290 S A -0.5340
291 N A -1.3484
292 T A -0.7075
293 Y A -0.1220
294 E A -1.5728
295 K A -0.9649
296 L A 1.3918
297 L A 1.9932
298 C A 1.3855
299 G A 0.5317
300 M A 0.3905
301 E A -1.1170
302 A A -0.2454
303 A A 0.4043
304 V A 1.0401
305 Q A -0.2524
306 A A -0.0040
307 S A 0.1886
308 C A 0.5104
309 M A 0.1625
310 Q A -1.8496
311 E A -2.9439
312 R A -2.5508
313 A A -0.6968
314 I A 0.8190
315 Q A -0.6655
316 T A -0.3439
317 D A -0.6266
318 F A 1.6258
319 V A 1.8822
320 Q A 0.3128
321 Y A 0.6898
322 Q A -0.9365
323 P A -0.8849
324 D A -1.0764
325 L A 0.3381
326 N A -0.7143
327 T A -0.5421
328 I A 0.5903
329 L A 0.6947
330 E A -1.4283
331 K A -1.6606
332 V A -0.2470
333 G A -1.3857
334 Q A -2.0320
335 A A -1.2643
336 Q A -1.6354
337 G A -1.0505
338 C A 0.0286
339 S A 0.2523
340 S A 0.8329
341 V A 1.7497
342 L A 0.8961
343 K A -1.7636
344 D A -3.1211
345 R A -3.6825
346 H A -2.7684
347 S A -2.0269
348 E A -1.9683
349 L A 0.0739
350 D A -0.8063
351 L A 0.4332
352 H A -0.8116
353 P A -0.6111
354 S A -0.8088
355 G A -1.1285
356 P A -1.7654
357 R A -3.1597
358 D A -3.3555
359 P A -2.4011
360 D A -2.6804
361 S A -0.6911
362 A A 0.8191
363 V A 3.0289
364 V A 3.4639
365 V A 3.3893
366 T A 1.7591
367 V A 1.4382
368 G A -0.9527
369 D A -2.5503
370 E A -3.2401
371 P A -2.3296
372 E A -2.3176
373 A A -1.3356
374 P A -1.5129
375 E A -1.6219
376 P A -0.2339
377 I A 1.1009
378 T A 0.0014
379 R A -1.7676
380 G A -1.5075
381 P A -0.5107
382 A A 0.7373
383 I A 1.1824
384 H A -0.9623
385 R A -2.0560
386 P A -0.9470
387 A A 0.0643
388 V A 1.0875
389 N A -0.7627
390 S A -1.2029
391 N A -1.8753
392 P A -0.9650
393 G A 0.0192
394 L A 1.5060
395 P A 1.4607
396 V A 2.5069
397 S A 2.1692
398 V A 3.1109
399 V A 3.2955
400 C A 2.1744
401 P A 0.9607
402 V A 0.5374
403 E A -2.5166
404 E A -4.1444
405 E A -4.2342
406 E A -4.2741
407 E A -3.5069
408 A A -2.0942
409 A A -1.2342
410 A A -0.9064
411 A A -0.4209
412 A A -0.0121
413 A A 0.2354
414 A A 0.2259
415 A A 0.1887
416 A A 0.1648
417 A A 0.1313
418 A A 0.0795
419 T A -0.0499
420 T A -0.1099
421 T A -0.1628
422 T A -0.1823
423 T A -0.1784
424 T A -0.7666
425 T A -1.6468
426 E A -3.1178
427 K A -3.7492
428 E A -3.6307
429 P A -2.4686
430 K A -2.0416
431 S A -0.6258
432 Y A 1.0099
433 W A 1.0726
434 S A -0.0644
435 R A -1.3415
436 H A -0.1285
437 Y A 1.7887
438 I A 2.9885
439 V A 2.7817
440 D A 1.1952
441 L A 3.5984
442 L A 3.7761
443 A A 2.8324
444 V A 3.4098
445 V A 3.4954
446 V A 3.4739
447 P A 2.0813
448 A A 2.3248
449 V A 3.0160
450 P A 1.6685
451 T A 1.8044
452 V A 2.4163
453 A A 1.3708
454 W A 1.0639
455 L A 1.2171
456 C A -0.3467
457 R A -2.2291
458 S A -2.0742
459 Q A -3.1460
460 R A -4.0498
461 R A -4.3993
462 Q A -3.4035
463 G A -2.2306
464 Q A -1.5497
465 P A 0.0972
466 I A 1.9510
467 Y A 1.7334
468 N A 0.5793
469 I A 1.2472
470 S A 0.1966
471 S A 0.0782
472 L A 0.8086
473 L A 1.1138
474 R A -0.4810
475 G A 0.4694
476 C A 1.5077
477 C A 1.3904
478 T A 1.2121
479 V A 2.0425
480 A A 1.3695
481 L A 1.2880
482 H A 0.0490
483 S A 0.4463
484 I A 1.3685
485 R A -0.9995
486 R A -0.9512
487 I A 1.5812
488 S A 0.7561
489 C A 0.5107
490 S A 0.5754
491 L A 1.4089
492 S A 0.2694
493 Q A -0.9644
494 P A -0.8225
495 S A -0.8257
496 A A -0.6139
497 G A -0.7549
498 S A -0.7499
499 S A -0.8271
500 G A -0.9664
501 G A -0.9751
502 S A -0.8227
503 Q A -0.5980
504 L A 0.8335
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 -0.3287 5.0685 View CSV PDB
4.5 -0.441 4.9547 View CSV PDB
5.0 -0.5819 4.9547 View CSV PDB
5.5 -0.7267 4.9547 View CSV PDB
6.0 -0.8505 4.9547 View CSV PDB
6.5 -0.9373 4.9547 View CSV PDB
7.0 -0.9854 4.9547 View CSV PDB
7.5 -1.0046 4.9547 View CSV PDB
8.0 -1.0064 4.9547 View CSV PDB
8.5 -0.9944 4.9547 View CSV PDB
9.0 -0.9652 4.9547 View CSV PDB