Project name: 370a9febdb8e82c

Status: done

Started: 2026-03-20 04:52:18
Chain sequence(s) A: MGDGWLPPDCGPHNRSGGGGATAAPTGSRQVSAELLSQQWEAGMSLLMALVVLLIVAGNVLVIAAIGRTQRLQTLTNLFITSLACADLVMGLLVVPFGATLVVRGTWLWGSFLCECWTSLDVLCVTASIETLCVIAIDRYLAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHWWRDEDPQALKCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVYLRVYREAKEQIRKIDRCEGRFYGSQEQPQPPPLPQHQPILGNGRASKRKTSRVMAMREHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDLVPDWLFVFFNWLGYANSAFNPIIYCRSPDFRKAFKRLLCFPRKADRRLHAGGQPAPLPGGFISTLGSPEHSPGGTWSDCNGGTRGGSESSLEERHSKTSRSESKMEREKNILATTRFYCTFLGNGDKAVFCTVLRIVKLFEDATCTCPHTHKLKMKWRFKQHQA
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.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:12:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/370a9febdb8e82c/tmp/folded.pdb                (00:12:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:16:05)
Show buried residues

Minimal score value
-4.7861
Maximal score value
3.0276
Average score
-0.5041
Total score value
-243.5035

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
1 M A 0.1127
2 G A -0.9168
3 D A -1.4602
4 G A -0.4268
5 W A 1.1652
6 L A 1.4376
7 P A 0.3403
8 P A -0.5513
9 D A -1.5055
10 C A -0.6071
11 G A -0.9719
12 P A -1.3352
13 H A -2.1908
14 N A -2.8101
15 R A -2.9336
16 S A -1.7613
17 G A -1.3362
18 G A -1.0627
19 G A -1.0371
20 G A -0.7796
21 A A -0.3553
22 T A -0.1976
23 A A -0.0700
24 A A -0.3406
25 P A -0.9008
26 T A -1.1028
27 G A -1.2769
28 S A -1.2539
29 R A -2.3611
30 Q A -1.7516
31 V A 0.0456
32 S A -0.2807
33 A A -0.5935
34 E A -0.8666
35 L A 0.7447
36 L A 1.1345
37 S A -0.1629
38 Q A -1.2270
39 Q A -0.8839
40 W A 0.2252
41 E A -0.8940
42 A A -0.2033
43 G A 0.1852
44 M A 0.7281
45 S A 0.7690
46 L A 2.2864
47 L A 2.2215
48 M A 0.0000
49 A A 2.1348
50 L A 2.9188
51 V A 2.2685
52 V A 2.5751
53 L A 3.0276
54 L A 2.8286
55 I A 0.0000
56 V A 2.1944
57 A A 1.5201
58 G A 1.7460
59 N A 0.0000
60 V A 1.8218
61 L A 1.2762
62 V A 0.0000
63 I A 0.7342
64 A A 0.0662
65 A A 0.0000
66 I A 0.0000
67 G A -1.7232
68 R A -2.7599
69 T A -2.7560
70 Q A -2.8687
71 R A -2.9925
72 L A 0.0000
73 Q A -2.1389
74 T A -1.0172
75 L A -0.7267
76 T A -0.1463
77 N A 0.0000
78 L A -0.3613
79 F A 0.0000
80 I A 0.0000
81 T A 0.3386
82 S A 0.0000
83 L A 0.0000
84 A A 0.0000
85 C A 0.8099
86 A A 0.0000
87 D A 0.0000
88 L A 1.4226
89 V A 1.3284
90 M A 0.0000
91 G A 0.0000
92 L A 2.2222
93 L A 1.7432
94 V A 0.0000
95 V A 0.0000
96 P A 0.7772
97 F A 1.1680
98 G A 0.0000
99 A A 0.1692
100 T A -0.0669
101 L A -0.0936
102 V A -0.0064
103 V A 0.0000
104 R A -1.8704
105 G A -0.9431
106 T A -0.5290
107 W A 0.0000
108 L A 1.2673
109 W A 1.6367
110 G A 0.8038
111 S A 0.6213
112 F A 2.1426
113 L A 1.6934
114 C A 0.0000
115 E A 0.7736
116 C A 0.9914
117 W A 0.8962
118 T A 0.0000
119 S A 0.0000
120 L A 0.6767
121 D A 0.4241
122 V A 0.5330
123 L A 0.8987
124 C A 0.0000
125 V A 0.0000
126 T A 0.0000
127 A A 0.0000
128 S A 0.0000
129 I A 0.0000
130 E A 0.1371
131 T A 0.0000
132 L A 0.0000
133 C A 0.0000
134 V A 0.2571
135 I A 0.0000
136 A A 0.0000
137 I A 0.0000
138 D A 0.0000
139 R A -0.1973
140 Y A 0.0000
141 L A 0.0000
142 A A 0.0732
143 I A -0.1924
144 T A -0.0657
145 S A 0.3163
146 P A 0.4428
147 F A 1.3992
148 R A 0.3989
149 Y A 0.0138
150 Q A -0.6815
151 S A -0.1960
152 L A -0.0087
153 M A 0.0000
154 T A -1.4501
155 R A -2.3102
156 A A -1.4263
157 R A -1.4847
158 A A 0.0000
159 K A -1.1837
160 V A 0.2948
161 I A 0.3342
162 I A 0.5851
163 C A 1.0840
164 T A 0.0000
165 V A 0.0000
166 W A 1.0242
167 A A 1.2173
168 I A 1.4770
169 S A 0.0000
170 A A 1.5558
171 L A 2.3416
172 V A 1.7719
173 S A 0.0000
174 F A 1.7021
175 L A 1.9825
176 P A 1.3173
177 I A 0.0000
178 M A 1.3926
179 M A 1.3718
180 H A 0.1794
181 W A 0.8683
182 W A 0.0000
183 R A -1.1259
184 D A -1.8109
185 E A -2.3864
186 D A -1.9580
187 P A -1.7182
188 Q A -2.0154
189 A A 0.0000
190 L A -1.8254
191 K A -2.5846
192 C A -1.9248
193 Y A -1.6531
194 Q A -2.2556
195 D A -2.3053
196 P A -0.5663
197 G A -0.5514
198 C A -1.0309
199 C A 0.0000
200 D A -1.2406
201 F A -0.1585
202 V A -0.5336
203 T A 0.0000
204 N A -1.4201
205 R A -1.4124
206 A A -0.5230
207 Y A -0.0812
208 A A 0.0000
209 I A 0.7404
210 A A 0.9130
211 S A 0.0000
212 S A 0.0000
213 I A 2.4726
214 I A 2.6937
215 S A 0.0000
216 F A 0.0000
217 Y A 2.1736
218 I A 2.8572
219 P A 0.0000
220 L A 0.0000
221 L A 2.2328
222 I A 2.1918
223 M A 0.0000
224 I A 1.8396
225 F A 2.3883
226 V A 0.0000
227 Y A 0.0000
228 L A 0.7260
229 R A -0.8706
230 V A 0.0000
231 Y A -1.5437
232 R A -2.9765
233 E A -2.8665
234 A A 0.0000
235 K A -3.4106
236 E A -4.3677
237 Q A -3.5160
238 I A -2.9303
239 R A -4.5030
240 K A -4.1570
241 I A -2.8530
242 D A -4.0565
243 R A -4.0647
244 C A -2.2566
245 E A -2.3138
246 G A -1.9823
247 R A -2.4685
248 F A -0.8312
249 Y A -0.2982
250 G A -1.5502
251 S A -1.6980
252 Q A -2.5591
253 E A -3.1362
254 Q A -2.9885
255 P A -2.1026
256 Q A -2.2283
257 P A -1.0209
258 P A -0.4881
259 P A -0.0701
260 L A 0.8534
261 P A -0.5030
262 Q A -1.8103
263 H A -1.8807
264 Q A -1.3404
265 P A 0.2722
266 I A 1.8363
267 L A 1.4529
268 G A -0.4421
269 N A -1.7321
270 G A -2.0968
271 R A -3.1868
272 A A -2.5917
273 S A -2.6899
274 K A -3.4251
275 R A -2.5321
276 K A -2.3962
277 T A -1.0037
278 S A -0.6926
279 R A -0.6506
280 V A 1.0170
281 M A 0.3535
282 A A -0.1597
283 M A -0.0474
284 R A -1.4588
285 E A -2.2361
286 H A -1.9033
287 K A -2.2433
288 A A -1.8212
289 L A 0.0000
290 K A -2.0173
291 T A 0.0000
292 L A 0.0000
293 G A -0.2274
294 I A 0.0728
295 I A 0.0000
296 M A 0.0000
297 G A 0.4344
298 V A 0.9536
299 F A 0.0000
300 T A 0.9352
301 L A 1.7107
302 C A 0.0000
303 W A 0.0000
304 L A 1.3212
305 P A 1.3658
306 F A 1.6437
307 F A 0.0000
308 L A 1.6853
309 V A 1.3403
310 N A 0.8736
311 I A 1.0898
312 V A 1.2273
313 N A -0.0987
314 V A 0.0000
315 F A 0.9668
316 N A -0.6854
317 R A -1.5551
318 D A -1.8038
319 L A 0.2473
320 V A -0.1103
321 P A -0.3799
322 D A -0.5384
323 W A 1.5131
324 L A 1.5926
325 F A 1.5537
326 V A 2.1488
327 F A 2.7380
328 F A 2.1560
329 N A 1.3804
330 W A 1.2966
331 L A 1.3683
332 G A 0.0000
333 Y A 0.0000
334 A A 0.6446
335 N A 0.0000
336 S A 0.0000
337 A A 1.6058
338 F A 1.9324
339 N A 0.0000
340 P A 0.0000
341 I A 2.0980
342 I A 0.0000
343 Y A 0.0000
344 C A -1.0219
345 R A -1.7493
346 S A -1.9912
347 P A -1.9593
348 D A -2.3848
349 F A 0.0000
350 R A -3.5718
351 K A -3.7520
352 A A 0.0000
353 F A 0.0000
354 K A -2.7162
355 R A -2.6207
356 L A -0.1650
357 L A 1.3160
358 C A 0.6421
359 F A 1.0964
360 P A -1.2263
361 R A -2.8415
362 K A -3.6667
363 A A -3.0297
364 D A -3.7641
365 R A -4.0920
366 R A -3.2054
367 L A -1.0113
368 H A -1.8656
369 A A -1.7039
370 G A -1.4620
371 G A -1.3014
372 Q A -1.6723
373 P A -0.8558
374 A A -0.1510
375 P A 0.2785
376 L A 1.1372
377 P A 0.1389
378 G A -0.0273
379 G A 0.8545
380 F A 2.4905
381 I A 2.8659
382 S A 1.6522
383 T A 1.1355
384 L A 1.3868
385 G A 0.1058
386 S A -0.6014
387 P A -1.3685
388 E A -2.5767
389 H A -2.1546
390 S A -1.2798
391 P A -1.0575
392 G A -0.8698
393 G A -0.5234
394 T A 0.1635
395 W A 0.6172
396 S A -0.3549
397 D A -1.5867
398 C A -0.8990
399 N A -1.6269
400 G A -1.1645
401 G A -1.3289
402 T A -1.3692
403 R A -2.2929
404 G A -1.8585
405 G A -1.6931
406 S A -1.3230
407 E A -2.4676
408 S A -1.9727
409 S A -1.7962
410 L A -1.6980
411 E A -3.7576
412 E A -4.2282
413 R A -4.0389
414 H A -3.6634
415 S A -3.4658
416 K A -4.3377
417 T A -3.3288
418 S A -3.0511
419 R A -3.7002
420 S A -3.3541
421 E A -4.1399
422 S A -3.8775
423 K A -4.6361
424 M A -3.7667
425 E A -4.7265
426 R A -4.7861
427 E A -4.2675
428 K A -3.6984
429 N A -2.9145
430 I A -1.1909
431 L A -0.7975
432 A A -0.5868
433 T A 0.2457
434 T A 0.0252
435 R A -0.2653
436 F A 1.8426
437 Y A 1.3449
438 C A 0.7110
439 T A 1.2423
440 F A 2.0102
441 L A 0.5547
442 G A -0.9460
443 N A -1.8522
444 G A -1.7013
445 D A -1.7257
446 K A -1.1656
447 A A -0.6692
448 V A -0.3490
449 F A -0.0096
450 C A 0.3289
451 T A -0.2002
452 V A 0.0000
453 L A 0.2863
454 R A -1.1088
455 I A -0.1238
456 V A -0.3239
457 K A -1.6949
458 L A -0.1047
459 F A -0.0843
460 E A -1.7435
461 D A -1.7951
462 A A -0.6109
463 T A -0.0339
464 C A 0.0067
465 T A 0.0154
466 C A 0.3788
467 P A -0.5050
468 H A -1.4977
469 T A -1.2725
470 H A -1.9309
471 K A -2.0465
472 L A -0.3989
473 K A -1.4185
474 M A -0.6385
475 K A -1.1307
476 W A -0.3112
477 R A -1.1188
478 F A -0.2619
479 K A -1.9345
480 Q A -2.4839
481 H A -2.3073
482 Q A -2.1152
483 A A -0.7500
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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 -0.2492 6.1338 View CSV PDB
4.5 -0.3024 6.0745 View CSV PDB
5.0 -0.3652 6.011 View CSV PDB
5.5 -0.4223 5.946 View CSV PDB
6.0 -0.4585 5.8807 View CSV PDB
6.5 -0.4665 5.8154 View CSV PDB
7.0 -0.451 5.7507 View CSV PDB
7.5 -0.422 5.6878 View CSV PDB
8.0 -0.386 5.6303 View CSV PDB
8.5 -0.3443 5.5846 View CSV PDB
9.0 -0.2957 5.5565 View CSV PDB