Project name: 672e9afc2b9d76d

Status: done

Started: 2026-04-22 13:06:45
Chain sequence(s) A: MDLSALRVEEVQNVINAMQKILECPICLELIKEPVSTKCDHIFCKFCMLKLLNQKKGPSQCPLCKNDITKRSLQESTRFSQLVEELLKIICAFQLDTGLEYANSYNFAKKENNSPEHLKDEVSIIQSMGYRNRAKRLLQSEPENPSLQETSLSVQLSNLGTVRTLRTKQRIQPQKTSVYIELGSDSSEDTVNKATYCSVGDQELLQITPQGTRDEISLDSAKKAACEFSETDVTNTEHHQPSNNDLNTTEKRAAERHPEKYQGSSVSNLHVEPCGTNTHASSLQHENSSLLLTKDRMNVEKAEFCNKSKQPGLARSQHNRWAGSKETCNDRRTPSTEKKVDLNADPLCERKEWNKQKLPCSENPRDTEDVPWITLNSSIQKVNEWFSRSDELLGSDDSHDGESESNAKVADVLDVLNEVDEYSGSSEKIDLLASDPHEALICKSERVHSKSVESNIEDKIFGKTYRKKASLPNLSHVTENLIIGAFVTEPQIIQERPLTNKLKRKRRPTSGLHPEDFIKKADLAVQKTPEMINQGTNQTEQNGQVMNITNSGHENKTKGDSIQNEKNPNPIESLEKESAFKTKAEPISSSISNMELELNIHNSKAPKKNRLRRKSSTRHIHALELVVSRNLSPPNCTELQIDSCSSSEEIKKKKYNQMPVRHSRNLQLMEGKEPATGAKKSNKPNEQTSKRHDSDTFPELKLTNAPGSFTKCSNTSELKEFVNPSLPREEKEEKLETVKVSNNAEDPKDLMLSGERVLQTERSVESSSISLVPGTDYGTQESISLLEVSTLGKAKTEPNKCVSQCAAFENPKGLIHGCSKDNRNDTEGFKYPLGHEVNHSRETSIEMEESELDAQYLQNTFKVSKRQSFAPFSNPGNAEEECATFSAHSGSLKKQSPKVTFECEQKEENQGKNESNIKPVQTVNITAGFPVVGQKDKPVDNAKCSIKGGSRFCLSSQFRGNETGLITPNKHGLLQNPYRIPPLFPIKSFVKTKCKKNLLEENFEEHSMSPEREMGNENIPSTVSTISRNNIRENVFKEASSSNINEVGSSTNEVGSSINEIGSSDENIQAELGRNRGPKLNAMLRLGVLQPEVYKQSLPGSNCKHPEIKKQEYEEVVQTVNTDFSPYLISDNLEQPMGSSHASQVCSETPDDLLDDGEIKEDTSFAENDIKESSAVFSKSVQKGELSRSPSPFTHTHLAQGYRRGAKKLESSEENLSSEDEELPCFQHLLFGKVNNIPSQSTRHSTVATECLSKNTEENLLSLKNSLNDCSNQVILAKASQEHHLSEETKCSASLFSSQCSELEDLTANTNTQDPFLIGSSKQMRHQSESQGVGLSDKELVSDDEERGTGLEENNQEEQSMDSNLGEAASGCESETSVSEDCSGLSSQSDILTTQQRDTMQHNLIKLQQEMAELEAVLEQHGSQPSNSYPSIISDSSALEDLRNPEQSTSEKAVLTSQKSSEYPISQNPEGLSADKFEVSADSSTSKNKEPGVERSSPSKCPSLDDRWYMHSCSGSLQNRNYPSQEELIKVVDVEEQQLEESGPHDLTETSYLPRQDLEGTPYLESGISLFSDDPESDPSEDRAPESARVGNIPSSTSALKVPQLKVAESAQSPAAAHTTDTAGYNAMEESVSREKPELTASTERVNKRMSMVVSGLTPEEFMLVYKFARKHHITLTNLITEETTHVVMKTDAEFVCERTLKYFLGIAGGKWVVSYFWVTQSIKERKMLNEHDFEVRGDVVNGRNHQGPKRARESQDRKIFRGLEICCYGPFTNMPTDQLEWMVQLCGASVVKELSSFTLGTGVHPIVVVQPDAWTEDNGFHAIGQMCEAPVVTREWVLDSVALYQCQELDTYLIPQIPHSHY
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:13)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:13)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:27:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/672e9afc2b9d76d/tmp/folded.pdb                (00:27:04)
[INFO]       Main:     Simulation completed successfully.                                          (01:03:10)
Show buried residues

Minimal score value
-4.6196
Maximal score value
3.4726
Average score
-0.939
Total score value
-1749.2965

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 0.4454
2 D A -0.8251
3 L A 0.2965
4 S A -0.1875
5 A A -0.3407
6 L A 0.1187
7 R A -1.4875
8 V A -1.0256
9 E A -2.2897
10 E A -2.0244
11 V A -0.3477
12 Q A -0.9474
13 N A -1.4066
14 V A 0.8201
15 I A 0.0000
16 N A -0.4021
17 A A 0.3491
18 M A 0.6362
19 Q A 0.0000
20 K A -0.8383
21 I A 1.1250
22 L A 0.0000
23 E A -0.5800
24 C A 0.0000
25 P A 0.3887
26 I A 0.7934
27 C A 0.6150
28 L A 0.6269
29 E A -1.2651
30 L A 0.0000
31 I A 0.0000
32 K A -2.6316
33 E A -2.8109
34 P A 0.0000
35 V A 0.0000
36 S A 0.0000
37 T A 0.0000
38 K A -3.0631
39 C A -2.1783
40 D A -2.4581
41 H A -1.2115
42 I A -1.1246
43 F A 0.0000
44 C A 0.0000
45 K A -1.1234
46 F A 0.8818
47 C A 0.0000
48 M A 0.0000
49 L A -0.3796
50 K A -1.3015
51 L A -1.0842
52 L A -1.8415
53 N A -2.4881
54 Q A -2.8775
55 K A -3.1702
56 K A -2.9524
57 G A -2.1286
58 P A -1.8725
59 S A -2.6781
60 Q A -2.8167
61 C A 0.0000
62 P A -0.4425
63 L A 0.1055
64 C A -1.4475
65 K A -2.7090
66 N A -3.2815
67 D A -3.4922
68 I A 0.0000
69 T A -2.2461
70 K A -2.7214
71 R A -3.0109
72 S A -2.5460
73 L A -2.4334
74 Q A -3.0179
75 E A -3.0104
76 S A -2.3271
77 T A -1.9890
78 R A -2.4641
79 F A -1.9612
80 S A -2.6575
81 Q A -2.7064
82 L A -1.8957
83 V A 0.0000
84 E A -3.3498
85 E A -3.0273
86 L A 0.0000
87 L A -1.3037
88 K A -2.0858
89 I A -0.3624
90 I A 0.0000
91 C A -0.1298
92 A A 0.0209
93 F A 0.0000
94 Q A -0.3427
95 L A 0.5555
96 D A -1.0432
97 T A -0.5091
98 G A -0.5404
99 L A -0.2175
100 E A -1.4184
101 Y A 0.0000
102 A A -0.8120
103 N A -1.4332
104 S A -0.6666
105 Y A -0.1950
106 N A -0.7875
107 F A -0.0953
108 A A -1.3451
109 K A -2.9927
110 K A -3.7410
111 E A -4.0414
112 N A -4.0413
113 N A -2.8713
114 S A -1.8800
115 P A -2.0174
116 E A -2.5123
117 H A -1.5596
118 L A -0.9105
119 K A -2.1725
120 D A -2.7683
121 E A -1.8899
122 V A 0.7538
123 S A 1.2418
124 I A 2.8511
125 I A 2.6853
126 Q A 0.2804
127 S A 0.0935
128 M A 0.6835
129 G A 0.1089
130 Y A -0.0753
131 R A -2.2573
132 N A -3.0926
133 R A -3.3461
134 A A -2.6438
135 K A -2.7759
136 R A -1.8520
137 L A 0.9383
138 L A 1.3665
139 Q A -0.8620
140 S A -1.5373
141 E A -2.6300
142 P A -2.2360
143 E A -2.8947
144 N A -2.4237
145 P A -0.8802
146 S A 0.4001
147 L A 0.9256
148 Q A -1.3657
149 E A -2.1876
150 T A -1.0739
151 S A 0.1447
152 L A 1.3455
153 S A 0.8434
154 V A 0.9769
155 Q A -0.0373
156 L A 0.6303
157 S A -0.0014
158 N A -0.4405
159 L A 0.6511
160 G A 0.3406
161 T A 0.5437
162 V A 0.7271
163 R A -0.6802
164 T A -0.1482
165 L A 0.2196
166 R A -1.5064
167 T A -1.8124
168 K A -3.2189
169 Q A -2.7480
170 R A -2.2044
171 I A 0.2173
172 Q A -0.9240
173 P A -1.3666
174 Q A -2.5341
175 K A -2.3337
176 T A -1.0032
177 S A 0.3368
178 V A 2.6603
179 Y A 2.8304
180 I A 2.5544
181 E A 0.0760
182 L A 0.6474
183 G A -0.5829
184 S A -1.0817
185 D A -2.0044
186 S A -1.6556
187 S A -1.9368
188 E A -2.8662
189 D A -2.4176
190 T A -0.6335
191 V A 0.4393
192 N A -1.2803
193 K A -1.9703
194 A A -0.7769
195 T A 0.5504
196 Y A 1.5947
197 C A 1.5753
198 S A 1.0226
199 V A 1.1709
200 G A -0.5415
201 D A -2.7076
202 Q A -2.8814
203 E A -1.7048
204 L A 0.9306
205 L A 1.7432
206 Q A 0.9207
207 I A 1.6965
208 T A 0.3552
209 P A -0.5552
210 Q A -1.5739
211 G A -1.4809
212 T A -1.7523
213 R A -3.1568
214 D A -3.1979
215 E A -1.8452
216 I A 1.2098
217 S A 0.9686
218 L A 0.6213
219 D A -1.0966
220 S A -1.0605
221 A A -1.5425
222 K A -3.0545
223 K A -3.1790
224 A A -1.5155
225 A A -0.4951
226 C A 0.2208
227 E A -0.5460
228 F A 0.6317
229 S A -0.8377
230 E A -1.7107
231 T A -1.3413
232 D A -1.3298
233 V A 0.5264
234 T A -0.4148
235 N A -1.5088
236 T A -1.9239
237 E A -2.8749
238 H A -2.8065
239 H A -2.5637
240 Q A -2.1187
241 P A -1.5307
242 S A -1.6788
243 N A -2.2883
244 N A -2.7634
245 D A -2.3474
246 L A -0.4233
247 N A -1.0324
248 T A -0.8404
249 T A -1.6084
250 E A -3.0864
251 K A -3.5902
252 R A -3.1196
253 A A -1.7021
254 A A -1.5752
255 E A -2.9211
256 R A -3.5561
257 H A -3.1460
258 P A -2.5526
259 E A -2.7838
260 K A -2.1177
261 Y A -0.6207
262 Q A -1.5553
263 G A -1.0797
264 S A -0.3059
265 S A 0.3959
266 V A 0.9301
267 S A -0.1971
268 N A -0.7998
269 L A 0.7143
270 H A 0.0194
271 V A 0.4661
272 E A -0.9916
273 P A -0.7497
274 C A -0.2504
275 G A -0.6574
276 T A -0.8716
277 N A -1.5667
278 T A -1.1977
279 H A -1.2950
280 A A -0.6167
281 S A -0.1464
282 S A 0.1745
283 L A 0.5774
284 Q A -1.3900
285 H A -2.4561
286 E A -3.2183
287 N A -2.2682
288 S A -1.1376
289 S A 0.4155
290 L A 2.2344
291 L A 2.7905
292 L A 2.0469
293 T A 0.1906
294 K A -2.6287
295 D A -3.2924
296 R A -2.8023
297 M A -0.6539
298 N A -0.7127
299 V A -0.0329
300 E A -1.9037
301 K A -2.5710
302 A A -1.7070
303 E A -1.0676
304 F A 1.1931
305 C A 0.4255
306 N A -1.3761
307 K A -2.6666
308 S A -2.5033
309 K A -2.8211
310 Q A -2.1789
311 P A -1.2436
312 G A -0.2146
313 L A 0.7411
314 A A -0.3255
315 R A -2.0573
316 S A -2.0660
317 Q A -2.7712
318 H A -2.9270
319 N A -2.8181
320 R A -2.4066
321 W A -0.1139
322 A A -0.3515
323 G A -1.1480
324 S A -1.5477
325 K A -2.9065
326 E A -2.6997
327 T A -1.2242
328 C A -0.6165
329 N A -1.9706
330 D A -3.3649
331 R A -4.1246
332 R A -3.9284
333 T A -1.6388
334 P A -0.9282
335 S A -0.7404
336 T A -1.4347
337 E A -3.0607
338 K A -3.0830
339 K A -2.4300
340 V A -0.0295
341 D A -0.7737
342 L A 0.4118
343 N A -1.1985
344 A A -1.1887
345 D A -1.8488
346 P A -0.3162
347 L A 1.0779
348 C A 0.1792
349 E A -2.5326
350 R A -3.8516
351 K A -3.6391
352 E A -2.8224
353 W A -1.3776
354 N A -2.6177
355 K A -3.5039
356 Q A -3.4291
357 K A -2.3169
358 L A 0.3388
359 P A 0.4249
360 C A 0.4434
361 S A -1.0508
362 E A -2.4673
363 N A -2.6940
364 P A -2.5135
365 R A -3.4459
366 D A -3.5549
367 T A -2.5931
368 E A -2.9366
369 D A -1.9392
370 V A 1.1140
371 P A 1.9130
372 W A 2.5332
373 I A 2.9376
374 T A 1.9066
375 L A 1.9517
376 N A 0.7207
377 S A -0.1176
378 S A -0.0966
379 I A 0.0947
380 Q A -1.5829
381 K A -2.1491
382 V A -0.5830
383 N A -1.6319
384 E A -2.0926
385 W A -0.6942
386 F A -0.0533
387 S A -1.9354
388 R A -2.6485
389 S A -1.5012
390 D A -2.1873
391 E A -2.0428
392 L A 0.4272
393 L A 0.8163
394 G A -1.6650
395 S A -2.3829
396 D A -3.0536
397 D A -3.3301
398 S A -2.4896
399 H A -2.6526
400 D A -3.1961
401 G A -2.5835
402 E A -3.1022
403 S A -2.2310
404 E A -2.7046
405 S A -1.8491
406 N A -2.1489
407 A A -1.2651
408 K A -1.1238
409 V A 0.5923
410 A A 0.1397
411 D A -0.3294
412 V A 1.5127
413 L A 1.8846
414 D A 0.6037
415 V A 1.7748
416 L A 1.3070
417 N A -0.8523
418 E A -1.6500
419 V A -0.8146
420 D A -2.1764
421 E A -1.7961
422 Y A -0.3126
423 S A -0.6123
424 G A -0.9594
425 S A -1.1872
426 S A -1.6820
427 E A -2.6796
428 K A -2.1027
429 I A 0.2062
430 D A 0.2594
431 L A 1.9334
432 L A 2.0056
433 A A 0.4982
434 S A -0.6345
435 D A -2.2707
436 P A -2.2333
437 H A -2.3386
438 E A -2.3197
439 A A 0.0689
440 L A 2.0249
441 I A 2.5762
442 C A 1.0648
443 K A -1.2442
444 S A -1.7853
445 E A -2.8596
446 R A -2.3567
447 V A -0.5486
448 H A -1.3179
449 S A -1.0652
450 K A -1.6643
451 S A -0.8849
452 V A -0.0691
453 E A -1.5242
454 S A -1.0756
455 N A -1.2317
456 I A -0.2934
457 E A -2.2800
458 D A -2.6128
459 K A -1.3548
460 I A 1.3958
461 F A 1.5728
462 G A 0.0589
463 K A -1.3903
464 T A -0.6927
465 Y A -0.3133
466 R A -2.6419
467 K A -3.2224
468 K A -3.0504
469 A A -1.2403
470 S A 0.0626
471 L A 1.1277
472 P A 0.2293
473 N A -0.2788
474 L A 0.6392
475 S A 0.1587
476 H A -0.0550
477 V A 0.8150
478 T A -0.5470
479 E A -1.7354
480 N A -0.6801
481 L A 1.7703
482 I A 3.3335
483 I A 3.1153
484 G A 2.0298
485 A A 1.9020
486 F A 2.9074
487 V A 2.4140
488 T A 0.2477
489 E A -1.6938
490 P A -1.3107
491 Q A -0.2880
492 I A 2.0527
493 I A 1.7165
494 Q A -0.8437
495 E A -3.1109
496 R A -2.7634
497 P A -0.9959
498 L A 0.7112
499 T A -0.4763
500 N A -1.8120
501 K A -2.0739
502 L A -0.8571
503 K A -2.9530
504 R A -3.6895
505 K A -4.4510
506 R A -4.3544
507 R A -3.3089
508 P A -1.6364
509 T A -0.7595
510 S A -0.1932
511 G A -0.0729
512 L A 0.0560
513 H A -1.2610
514 P A -1.3995
515 E A -2.0507
516 D A -1.4835
517 F A 1.0499
518 I A 1.1386
519 K A -1.3979
520 K A -2.5368
521 A A -1.7725
522 D A -1.3662
523 L A 1.0766
524 A A 1.1483
525 V A 1.1552
526 Q A -1.2920
527 K A -2.0807
528 T A -1.6005
529 P A -1.3016
530 E A -1.0592
531 M A 0.8297
532 I A 1.2857
533 N A -0.7307
534 Q A -1.6784
535 G A -1.7471
536 T A -1.4387
537 N A -2.0069
538 Q A -2.3614
539 T A -2.0824
540 E A -3.0569
541 Q A -2.9668
542 N A -2.7652
543 G A -1.7590
544 Q A -0.5648
545 V A 1.2973
546 M A 1.4254
547 N A 0.5874
548 I A 1.3145
549 T A 0.0016
550 N A -1.2044
551 S A -1.5878
552 G A -2.0239
553 H A -2.7085
554 E A -3.5647
555 N A -3.4100
556 K A -3.1874
557 T A -2.6032
558 K A -2.8413
559 G A -2.3986
560 D A -2.1604
561 S A -0.8322
562 I A 0.3539
563 Q A -1.6305
564 N A -3.0074
565 E A -3.6706
566 K A -3.7624
567 N A -3.0919
568 P A -1.7795
569 N A -1.3587
570 P A -0.4951
571 I A 0.6343
572 E A -0.6851
573 S A -0.4477
574 L A -0.3489
575 E A -2.1927
576 K A -3.2304
577 E A -2.9670
578 S A -1.1615
579 A A 0.2051
580 F A 0.8800
581 K A -1.1152
582 T A -1.3972
583 K A -2.4492
584 A A -1.8619
585 E A -1.8727
586 P A -0.3736
587 I A 1.3570
588 S A 0.6016
589 S A 0.3825
590 S A 0.5445
591 I A 1.5181
592 S A 0.2881
593 N A -0.8382
594 M A -0.3807
595 E A -1.4813
596 L A -0.5979
597 E A -1.5112
598 L A 0.0766
599 N A -0.3501
600 I A 0.8356
601 H A -0.6589
602 N A -1.8710
603 S A -1.7079
604 K A -2.0760
605 A A -1.3826
606 P A -1.8041
607 K A -3.0364
608 K A -3.7004
609 N A -3.1360
610 R A -2.5074
611 L A -0.8498
612 R A -2.6944
613 R A -3.3347
614 K A -3.1185
615 S A -1.6905
616 S A -1.2387
617 T A -1.3882
618 R A -2.1048
619 H A -1.2322
620 I A 0.7525
621 H A -0.1744
622 A A 0.4963
623 L A 1.1799
624 E A 0.3108
625 L A 2.4130
626 V A 3.2722
627 V A 2.4772
628 S A 0.0592
629 R A -1.8864
630 N A -1.3892
631 L A 0.2869
632 S A 0.0844
633 P A -0.4862
634 P A -0.9216
635 N A -1.3292
636 C A -0.3199
637 T A -0.5579
638 E A -1.3333
639 L A 0.4886
640 Q A -0.1522
641 I A 0.7457
642 D A -0.9182
643 S A -0.4168
644 C A 0.1125
645 S A -0.0521
646 S A -0.6237
647 S A -1.6162
648 E A -2.4641
649 E A -2.0892
650 I A -0.4402
651 K A -2.2949
652 K A -3.4554
653 K A -3.6108
654 K A -2.5956
655 Y A -0.7979
656 N A -1.3282
657 Q A -0.8681
658 M A 0.2846
659 P A 0.0892
660 V A 0.6140
661 R A -1.5681
662 H A -2.0015
663 S A -2.1119
664 R A -2.4555
665 N A -1.3358
666 L A 0.3807
667 Q A 0.0279
668 L A 1.2008
669 M A 0.2105
670 E A -1.6034
671 G A -2.5754
672 K A -3.2024
673 E A -2.8877
674 P A -1.7150
675 A A -0.6652
676 T A -0.5086
677 G A -0.8208
678 A A -1.3753
679 K A -2.5602
680 K A -2.9125
681 S A -2.5102
682 N A -2.6550
683 K A -2.8829
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1468 N A -2.2386
1469 P A -2.1207
1470 E A -2.2310
1471 G A -0.6730
1472 L A 0.7846
1473 S A -0.3694
1474 A A -1.1230
1475 D A -2.3741
1476 K A -2.2022
1477 F A 0.1575
1478 E A -0.2117
1479 V A 1.2017
1480 S A -0.1057
1481 A A -0.7892
1482 D A -1.9598
1483 S A -1.1885
1484 S A -0.7891
1485 T A -0.9102
1486 S A -1.3887
1487 K A -2.8462
1488 N A -3.4314
1489 K A -3.6802
1490 E A -3.5629
1491 P A -2.2823
1492 G A -1.7743
1493 V A -0.4990
1494 E A -2.3979
1495 R A -2.9671
1496 S A -1.9696
1497 S A -1.0932
1498 P A -0.9373
1499 S A -1.2506
1500 K A -1.6122
1501 C A -0.3279
1502 P A 0.0033
1503 S A 0.1080
1504 L A 0.1104
1505 D A -2.4546
1506 D A -2.9741
1507 R A -2.0902
1508 W A 0.4810
1509 Y A 1.4603
1510 M A 1.2661
1511 H A 0.0783
1512 S A -0.0848
1513 C A 0.2701
1514 S A -0.1431
1515 G A -0.2616
1516 S A 0.0737
1517 L A 0.4412
1518 Q A -1.6153
1519 N A -2.8757
1520 R A -3.1187
1521 N A -1.8223
1522 Y A 0.2281
1523 P A 0.0934
1524 S A -1.2403
1525 Q A -2.4813
1526 E A -2.6210
1527 E A -1.7760
1528 L A 0.9792
1529 I A 1.9078
1530 K A 0.5689
1531 V A 2.2203
1532 V A 1.8763
1533 D A -0.1641
1534 V A 0.2553
1535 E A -2.5648
1536 E A -3.2780
1537 Q A -2.9272
1538 Q A -2.2034
1539 L A -1.0026
1540 E A -2.2527
1541 E A -2.5604
1542 S A -1.8392
1543 G A -1.3429
1544 P A -1.3872
1545 H A -1.7762
1546 D A -1.6016
1547 L A 0.0535
1548 T A -0.6520
1549 E A -1.4931
1550 T A -0.6446
1551 S A 0.4495
1552 Y A 1.5644
1553 L A 1.5880
1554 P A -0.1896
1555 R A -2.4549
1556 Q A -2.8427
1557 D A -2.5004
1558 L A -0.5837
1559 E A -1.6974
1560 G A -1.0306
1561 T A -0.3920
1562 P A 0.6256
1563 Y A 1.6593
1564 L A 1.2579
1565 E A -0.8082
1566 S A -0.5513
1567 G A 0.0682
1568 I A 1.9813
1569 S A 2.0821
1570 L A 3.0264
1571 F A 2.1493
1572 S A -0.2171
1573 D A -2.4361
1574 D A -3.2356
1575 P A -2.5666
1576 E A -2.7913
1577 S A -2.1540
1578 D A -2.6502
1579 P A -1.8055
1580 S A -2.1836
1581 E A -3.4512
1582 D A -3.6419
1583 R A -3.2784
1584 A A -1.7914
1585 P A -1.6110
1586 E A -2.2052
1587 S A -1.5681
1588 A A -1.0554
1589 R A -1.1300
1590 V A 0.3572
1591 G A -0.0393
1592 N A -0.0848
1593 I A 1.0077
1594 P A 0.4011
1595 S A -0.0391
1596 S A -0.2400
1597 T A -0.1929
1598 S A 0.0742
1599 A A 0.4952
1600 L A 1.0643
1601 K A -0.1360
1602 V A 0.6737
1603 P A 0.0248
1604 Q A -0.4519
1605 L A 0.3072
1606 K A -1.1784
1607 V A -0.6151
1608 A A -0.9300
1609 E A -1.8674
1610 S A -1.5023
1611 A A -1.4174
1612 Q A -1.4208
1613 S A -0.9910
1614 P A -0.6035
1615 A A -0.2928
1616 A A -0.1989
1617 A A -0.3986
1618 H A -0.9904
1619 T A -0.9569
1620 T A -1.2523
1621 D A -1.8653
1622 T A -1.0887
1623 A A -0.4216
1624 G A -0.1286
1625 Y A -0.2076
1626 N A -1.2443
1627 A A -1.6434
1628 M A -1.7420
1629 E A -2.2809
1630 E A -2.4609
1631 S A -1.0459
1632 V A -0.0644
1633 S A -1.2203
1634 R A -3.0200
1635 E A -3.6800
1636 K A -3.5228
1637 P A -2.1608
1638 E A -1.9519
1639 L A 0.2932
1640 T A 0.2258
1641 A A -0.2272
1642 S A -0.7721
1643 T A -1.3272
1644 E A -2.4467
1645 R A -2.6544
1646 V A -1.1987
1647 N A -2.7240
1648 K A -2.9724
1649 R A -3.0107
1650 M A -1.7770
1651 S A 0.0000
1652 M A 0.0000
1653 V A 0.0000
1654 V A 0.1693
1655 S A 0.0000
1656 G A -0.9749
1657 L A -0.3305
1658 T A -0.5223
1659 P A -0.6354
1660 E A -1.2799
1661 E A -0.4452
1662 F A 0.6142
1663 M A 0.6148
1664 L A 0.3227
1665 V A 0.0000
1666 Y A -0.1486
1667 K A -1.4585
1668 F A 0.0000
1669 A A 0.0000
1670 R A -3.1416
1671 K A -3.3807
1672 H A -2.2458
1673 H A -2.3353
1674 I A 0.0000
1675 T A -0.7833
1676 L A 0.0641
1677 T A -0.0904
1678 N A -0.4227
1679 L A 0.9477
1680 I A 0.0000
1681 T A -1.1060
1682 E A -2.4126
1683 E A -2.5980
1684 T A 0.0000
1685 T A -1.1322
1686 H A 0.0000
1687 V A 0.0000
1688 V A 0.0000
1689 M A 0.0000
1690 K A -1.0992
1691 T A -1.1370
1692 D A -1.4775
1693 A A -0.6892
1694 E A -1.9392
1695 F A -1.1209
1696 V A 0.0000
1697 C A 0.0000
1698 E A -1.5892
1699 R A -0.7201
1700 T A -0.8128
1701 L A -0.2412
1702 K A 0.0293
1703 Y A 0.0000
1704 F A 0.0000
1705 L A 0.0000
1706 G A 0.0000
1707 I A 0.0000
1708 A A 0.0000
1709 G A -0.7077
1710 G A -1.0217
1711 K A -0.6682
1712 W A -0.3034
1713 V A 0.0000
1714 V A 0.0000
1715 S A 0.0000
1716 Y A 0.5823
1717 F A 1.0738
1718 W A 0.0000
1719 V A 0.0000
1720 T A -0.1027
1721 Q A -0.8544
1722 S A 0.0000
1723 I A -1.7717
1724 K A -2.7173
1725 E A -2.6639
1726 R A -3.4414
1727 K A -3.0589
1728 M A -1.4831
1729 L A -1.4874
1730 N A -2.2117
1731 E A -1.7744
1732 H A -2.4290
1733 D A -2.5240
1734 F A 0.0000
1735 E A 0.0000
1736 V A 0.0000
1737 R A -1.8608
1738 G A 0.0000
1739 D A 0.0000
1740 V A 1.2250
1741 V A 1.3829
1742 N A 0.2895
1743 G A -0.5000
1744 R A -1.9259
1745 N A -2.2845
1746 H A -1.5430
1747 Q A -1.5584
1748 G A 0.0000
1749 P A 0.0000
1750 K A -2.0405
1751 R A -2.1141
1752 A A 0.0000
1753 R A -2.0504
1754 E A -3.1154
1755 S A -2.9036
1756 Q A -2.9070
1757 D A -3.6006
1758 R A -3.8034
1759 K A -2.8051
1760 I A -1.5684
1761 F A 0.0000
1762 R A -2.7442
1763 G A -1.4064
1764 L A -0.8217
1765 E A 0.0000
1766 I A 0.0000
1767 C A 0.0000
1768 C A -0.6273
1769 Y A -0.3257
1770 G A -0.0447
1771 P A -0.3201
1772 F A -0.5042
1773 T A -0.8899
1774 N A -1.2488
1775 M A 0.0000
1776 P A -1.1404
1777 T A -1.1535
1778 D A -1.9670
1779 Q A -1.1572
1780 L A 0.0000
1781 E A -1.1687
1782 W A -0.7173
1783 M A 0.0000
1784 V A 0.0000
1785 Q A -1.1195
1786 L A -0.7834
1787 C A 0.0000
1788 G A -1.7472
1789 A A 0.0000
1790 S A -0.5691
1791 V A -0.5381
1792 V A 0.0000
1793 K A -2.4504
1794 E A -2.5360
1795 L A -1.0581
1796 S A -0.8628
1797 S A -0.8559
1798 F A -0.0955
1799 T A 0.5621
1800 L A 1.3414
1801 G A 0.3517
1802 T A -0.0572
1803 G A -0.3983
1804 V A -0.3120
1805 H A -0.7082
1806 P A -0.3258
1807 I A 0.0000
1808 V A 0.0000
1809 V A 0.0000
1810 V A 0.0000
1811 Q A 0.0000
1812 P A -1.3429
1813 D A -1.5797
1814 A A 0.0000
1815 W A -1.6396
1816 T A -1.8192
1817 E A -2.9429
1818 D A -3.2964
1819 N A -2.6039
1820 G A -1.4626
1821 F A 0.0000
1822 H A -0.6417
1823 A A -0.1507
1824 I A 0.0000
1825 G A -0.6097
1826 Q A -0.6387
1827 M A 0.2737
1828 C A -0.5000
1829 E A -1.7238
1830 A A -0.8911
1831 P A -0.5483
1832 V A 0.0000
1833 V A 0.0000
1834 T A -0.4037
1835 R A -0.7005
1836 E A -1.2443
1837 W A 0.0000
1838 V A 0.0000
1839 L A 0.0000
1840 D A 0.0000
1841 S A 0.0000
1842 V A 0.0000
1843 A A 0.0000
1844 L A -0.5650
1845 Y A 0.0000
1846 Q A -1.3880
1847 C A -0.8191
1848 Q A -1.4418
1849 E A -2.2543
1850 L A -1.1611
1851 D A -1.9086
1852 T A -1.4126
1853 Y A -0.5234
1854 L A 0.1818
1855 I A 0.0000
1856 P A 0.1004
1857 Q A 0.0381
1858 I A 0.7552
1859 P A -0.4636
1860 H A -1.0768
1861 S A -0.7344
1862 H A -0.7646
1863 Y A 0.6596
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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 -0.592 6.8838 View CSV PDB
4.5 -0.6988 6.8864 View CSV PDB
5.0 -0.8356 6.8938 View CSV PDB
5.5 -0.9726 6.9127 View CSV PDB
6.0 -1.0791 6.9502 View CSV PDB
6.5 -1.1379 7.0051 View CSV PDB
7.0 -1.1489 7.07 View CSV PDB
7.5 -1.1265 7.1388 View CSV PDB
8.0 -1.0859 7.2088 View CSV PDB
8.5 -1.0339 7.2789 View CSV PDB
9.0 -0.9715 7.3478 View CSV PDB