Project name: eca4b3d51d0e80f

Status: done

Started: 2025-10-30 03:40:35
Chain sequence(s) A: MHHSRRKSFDWYGLKQHFSIRKYHFGAASVLLGMSIALGTGTQVVQAAETVTTPESTSVASSTSATESTTSETSTETATSSSSERTVEIGYIVKYATEDDTLVNASVETVSVTTTETIAKATVSVTAVVPEGYELASGQSATVSQEVTENGVNIVTVKVVKKAEEKAATSETTTTASTETATAKSTEGAATTTTTTESLTSAPTTTEASKAQTAASTRTTPAQTATATQAPSQSTATTNTDTVAPAATVSIDTTAEADMAALNAIAEKKAVTDTMMQNFSAALGTLSSRSDRSATLPDTPTITNMDNGNGIQGYWSEYATVLNKDEAAEAARLTPAPQVFPDGYIGDPTTGRMTFMLLELSSPYDATQPANDYNAGSFNRRTGLNYYIAFSVNRNSSDGTDTYAYLIDKTTNQIIDSKVLTTNGSGQEFDAILNATYIDPKSTGRFKFTMYVTELEMKNHKTGETAITRSLNVASGVGDGGEVSIVFNAMGSDRGAYTTFTGPAPTFAPRQNTLYKVAGTAIRVEEELARYVQTADLAGDNFTTSGEAVFADYELIEKPTIVSGTLASSYVIGGAEIRYNPSTKAQKGIITTKTDGTSRLITYAINPDHPDFLANYEKYKAMTRAEFVENAATILRLSERIDIIDAFAEQEKAINDDKSTTDDEKEAALSVLRKSTMAQLNTVNDDFLITFVTKPIEPGGLNTENHAITGEAGYSYTSTKYKFQRRVRNSEGKQVVEITDTIGYTLGPFSGEPKADLVPNSETSYMLADSDGNNINDADGQPINFSGARISLPNSNLVNRNDQVYYYAEKGGVKVFYVDEDGNEIKDENLVINHADTGKDYNLDTTEIKPEKITYKGEVYYYKEIDLTTSNLVPPSVNTDSEKRAIVKIDEVTGTIAQDTLKELTYVYEKAGNVNVNYVDTKGNAISSKVIDVENGKPGDTYSTTDQKRDKIETATGEVYYLVPKGTYDVGTVGDDGNLTAIGNNTATGIDAVSGDIESNVTKEITYVYQQAGNVIVHYVTEDDTELSGTTDTGATTAATVNDTTNGKPGDTYDTKDLKPKTITTADGKTYALVEASTKGEETGTVEAGKTKEVTYVYKEVKGNVVVNYVDTEGNPIAGTTDAGNVTESSVEHTPETSTGTDYNTQNLRPNTITTTDGKIYKLVPAAIPANETGKVVEGTTTVTYVYELLQGDVIVHYVDTDGNTIADDVTDTQITDTGTDYDTRDNKPEKIVNDETGDVYYILPKDEVKAGDKETGKVVEGTTEVTYIYQKAGSVNVNYVDTEGNVLKAPVADVTDGKPGSGYDTVLDNKLASISVDGKLYRRVPAGTYNVGTVSDDNNLTAVGNGKATGIDATTGTVEAGVTKEVTYVYQEVKGDVVVEYYDTEGNQIAKTVVDEDDKSVGTVYNTDEDNKPETITTEDGTVYYYKEVKDTSAPTTGKVAETTTTVQYVYEKAGSVNVNYVDTDGNPIQAPVADETNEKAGTEYATADNKPSTITTEDGKTYRLVEAGTYNVGTVSDDNNLTAVGNGKATGIDATTGTVEAGTTKEITYVYEEVKGNVVVNYITTDGTVIKQPVEDTPTSSTGTPYDTKDNKPTTITTEDGKTYRIVPVLTKGSETGKVVEGTTSITYVYEEVKGDVVVEYYDTEGNLISGLSDSGEAVDTKEVDTPSTSIGTAYNTDEDHKPNTITTADGTVYYYKEVKDTSASTIGKVVEGTTTVQYVYEKAGNVIVHYITEDGTVIKATVTDEENAKPGKSYDTTDNKPTEIVTEDGSRYVLIPSKTVGSETGTVEGGKTIEITYVYKKVANWIPQIPGVPEGQEPKVPYPFDPTNPDVPVTPTPDTVIPNVPGYTPVDPKTNEPLKPFDPTDPGKGYVPPTPDDSGVDTPVPYVQNGNVVVNYVDENGNVLKTPVNDETDAPAGKSYDTTDNKPTTITTEDGSRYVLIPSKTIGTENGTVEGGKTIEITYVYKKVANWIPQIPGVPAGEEPKVPYPFDPTNPDKPIDPTTPGTNGEVPSIPHVPGYTPVDPKTNEPLKPVDPTDPGKGYVPPTPSNTGEDTPIPYVQNGNVVVNYVTEDGTVIKAPVQDETNVPAGKSYDTTDNKPVEIVTEDGSRYVLIPSKIVGSETGTVEGGKTTEVTYVYRKVETPAKKVVTNHVDEDGNPIAPQEEGTTPNKSIPGYEFTGKTVTDPDGNTTHIYRKVTKVVTNHVDEDGNPIAPQEEGTTPNKSIPGYEFTGKTVTDPDGNTTHIYRKVSKPVAPKPQAPVAPTTVKAGAAQLPNTGEASSSATVLGAGMLIAALALAGKRRRNED
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]                                                (00:00:02)
[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 globular. Max score is recommended for pH analysis.  (00:00:50)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:50)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (01:44:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/eca4b3d51d0e80f/tmp/folded.pdb                (01:44:05)
[INFO]       Main:     Simulation completed successfully.                                          (02:44:11)
Show buried residues

Minimal score value
-5.3681
Maximal score value
3.4301
Average score
-0.9461
Total score value
-2183.5755

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 -1.1785
2 H A 0.0000
3 H A -0.9476
4 S A -1.0297
5 R A -1.7337
6 R A -2.4566
7 K A -2.3085
8 S A -0.8593
9 F A 0.4798
10 D A -0.6140
11 W A -0.2179
12 Y A -0.1014
13 G A 0.0000
14 L A 0.0000
15 K A -0.2676
16 Q A 0.0000
17 H A -0.0838
18 F A 1.1812
19 S A 0.5767
20 I A 0.0000
21 R A -0.3015
22 K A -0.7367
23 Y A -0.5541
24 H A -0.4230
25 F A 0.0000
26 G A 0.0000
27 A A 0.0000
28 A A 0.0000
29 S A 0.2578
30 V A 1.7957
31 L A 1.8625
32 L A 2.0667
33 G A 1.2215
34 M A 1.5542
35 S A 0.9664
36 I A 1.3492
37 A A 0.8268
38 L A 0.0000
39 G A 0.0000
40 T A -0.3405
41 G A 0.0000
42 T A 0.2881
43 Q A 0.2505
44 V A 1.9100
45 V A 1.0845
46 Q A -0.7181
47 A A -0.7612
48 A A -0.3257
49 E A 0.3076
50 T A 1.2428
51 V A 0.9954
52 T A 0.6080
53 T A -0.0619
54 P A -0.3614
55 E A 0.0000
56 S A -0.3350
57 T A 0.0000
58 S A 0.0000
59 V A 0.0000
60 A A 0.0000
61 S A -0.3148
62 S A 0.0000
63 T A 0.2719
64 S A 0.0000
65 A A 0.0000
66 T A -0.2054
67 E A -0.5964
68 S A 0.0000
69 T A -0.4280
70 T A -0.4679
71 S A -0.4590
72 E A -0.6850
73 T A -0.6405
74 S A 0.0000
75 T A 0.0000
76 E A -1.1194
77 T A 0.0000
78 A A 0.0000
79 T A 0.0000
80 S A 0.0000
81 S A -1.4417
82 S A 0.0000
83 S A 0.0000
84 E A 0.0000
85 R A -1.0284
86 T A 0.0000
87 V A 0.0000
88 E A 0.0000
89 I A 0.0000
90 G A 0.0000
91 Y A 0.0000
92 I A 0.0000
93 V A 0.6711
94 K A 0.0000
95 Y A 0.0000
96 A A 0.0000
97 T A -1.2306
98 E A -2.7720
99 D A -3.2753
100 D A -2.9460
101 T A -0.9984
102 L A -0.2533
103 V A 0.0371
104 N A -0.2689
105 A A 0.0000
106 S A 0.0000
107 V A 0.0000
108 E A 0.0000
109 T A 0.0000
110 V A 0.0000
111 S A 0.0000
112 V A 0.6231
113 T A 0.0000
114 T A -0.6424
115 T A -1.1710
116 E A -1.8989
117 T A -1.2021
118 I A -0.5719
119 A A -0.6545
120 K A -0.9341
121 A A -0.4745
122 T A -0.3641
123 V A 0.0000
124 S A -0.1651
125 V A -0.0168
126 T A -0.1088
127 A A 0.2743
128 V A 0.5515
129 V A 0.3071
130 P A -0.4871
131 E A -1.6201
132 G A -0.9883
133 Y A -0.7285
134 E A 0.0000
135 L A 0.1901
136 A A 0.0000
137 S A 0.0137
138 G A -0.2266
139 Q A -0.6553
140 S A -0.1952
141 A A 0.0877
142 T A 0.0000
143 V A 0.0000
144 S A 0.0000
145 Q A 0.0000
146 E A -1.0727
147 V A -1.2044
148 T A -1.4381
149 E A -2.7204
150 N A -2.2713
151 G A -0.3663
152 V A 1.2656
153 N A 0.0000
154 I A 1.5978
155 V A 0.8756
156 T A 0.0000
157 V A 0.0000
158 K A -0.0151
159 V A 0.0000
160 V A -0.8005
161 K A 0.0000
162 K A -1.4915
163 A A -0.4731
164 E A 0.0000
165 E A 0.0000
166 K A 0.1887
167 A A 0.2170
168 A A 0.0000
169 T A 0.0000
170 S A 0.0000
171 E A -0.6858
172 T A 0.0000
173 T A -0.3002
174 T A -0.4206
175 T A 0.0000
176 A A 0.0000
177 S A -0.2743
178 T A 0.0000
179 E A 0.0000
180 T A 0.0000
181 A A 0.0000
182 T A 0.0000
183 A A 0.0000
184 K A 0.0000
185 S A 0.0000
186 T A 0.0000
187 E A 0.2396
188 G A 0.4325
189 A A 0.2225
190 A A 0.0000
191 T A 0.0000
192 T A 0.0000
193 T A 0.0000
194 T A 0.0000
195 T A 0.0000
196 T A 0.0000
197 E A 0.0000
198 S A -0.0088
199 L A -0.3721
200 T A -0.3606
201 S A -0.6771
202 A A -0.2453
203 P A -0.7591
204 T A -0.9621
205 T A -1.2294
206 T A -1.8692
207 E A -2.7089
208 A A 0.0000
209 S A -2.5798
210 K A -2.6933
211 A A -1.7689
212 Q A -1.0398
213 T A 0.0000
214 A A 0.0000
215 A A 0.1419
216 S A 0.0000
217 T A -0.0805
218 R A 0.0000
219 T A 0.2758
220 T A 0.0916
221 P A 0.3039
222 A A 0.0000
223 Q A 0.0000
224 T A 0.0000
225 A A 0.0000
226 T A 0.0000
227 A A 0.0000
228 T A -0.2702
229 Q A 0.0000
230 A A -0.4752
231 P A -0.7724
232 S A -0.7385
233 Q A -1.3494
234 S A -0.9278
235 T A 0.0000
236 A A -0.5144
237 T A 0.0000
238 T A 0.0000
239 N A 0.0000
240 T A -1.0541
241 D A -1.7124
242 T A -0.6553
243 V A -0.0909
244 A A 0.0000
245 P A 0.0341
246 A A -0.1330
247 A A -0.1401
248 T A -0.2952
249 V A 0.0000
250 S A -0.2973
251 I A -0.2770
252 D A -0.7841
253 T A 0.0000
254 T A -0.1817
255 A A -1.1509
256 E A -2.2144
257 A A -1.3109
258 D A -1.9169
259 M A -1.3147
260 A A -0.5304
261 A A 0.0000
262 L A -0.2638
263 N A -0.3956
264 A A -0.2070
265 I A 0.0000
266 A A 0.0000
267 E A -1.2081
268 K A -1.7032
269 K A -1.3475
270 A A -0.9377
271 V A 0.0000
272 T A -1.3606
273 D A -1.7788
274 T A -1.1325
275 M A 0.0365
276 M A 0.0850
277 Q A 0.1753
278 N A -0.1891
279 F A 1.1138
280 S A 0.9669
281 A A 0.8154
282 A A 0.1257
283 L A 0.5657
284 G A 0.1539
285 T A 0.5888
286 L A 0.8022
287 S A -0.2473
288 S A -0.5280
289 R A -1.4968
290 S A -1.9432
291 D A -2.7019
292 R A -2.9500
293 S A -1.4692
294 A A -0.4020
295 T A 0.0071
296 L A 0.3550
297 P A -0.5984
298 D A -0.4916
299 T A 0.1610
300 P A -0.0751
301 T A -0.1193
302 I A 0.0000
303 T A 0.0000
304 N A 0.0000
305 M A -0.8379
306 D A -2.0584
307 N A -2.2060
308 G A -1.9158
309 N A -1.7461
310 G A -1.2261
311 I A 0.8674
312 Q A -0.2743
313 G A 0.0000
314 Y A -0.0545
315 W A 0.0000
316 S A 0.0000
317 E A 0.0000
318 Y A -0.4842
319 A A -0.1327
320 T A 0.0178
321 V A 0.2126
322 L A 0.4745
323 N A -1.4772
324 K A -2.1393
325 D A -2.6220
326 E A 0.0000
327 A A 0.0000
328 A A 0.0000
329 E A -3.2003
330 A A -2.2457
331 A A -1.7646
332 R A -1.8243
333 L A -0.3384
334 T A -0.2632
335 P A -0.4534
336 A A -0.1444
337 P A -0.2843
338 Q A 0.0927
339 V A 1.2863
340 F A 0.7536
341 P A -0.2727
342 D A -1.6329
343 G A -1.3933
344 Y A 0.0000
345 I A 0.0957
346 G A -0.2356
347 D A -0.4725
348 P A -0.4181
349 T A -0.3054
350 T A -0.6034
351 G A -1.1630
352 R A -1.1552
353 M A 0.4978
354 T A 0.0000
355 F A 0.9503
356 M A 0.9480
357 L A 0.0000
358 L A 0.8782
359 E A -0.5708
360 L A -0.7447
361 S A -0.8937
362 S A 0.0000
363 P A -1.0692
364 Y A -1.2003
365 D A -1.9435
366 A A -1.2897
367 T A -1.0534
368 Q A -1.1145
369 P A -0.9292
370 A A -0.9093
371 N A -1.5584
372 D A -1.1317
373 Y A -0.8241
374 N A -1.4677
375 A A -1.2477
376 G A 0.0000
377 S A 0.0000
378 F A -0.5413
379 N A -0.7592
380 R A -1.2283
381 R A -0.7966
382 T A -0.4850
383 G A -0.5616
384 L A -0.6206
385 N A -1.4645
386 Y A 0.0000
387 Y A -0.5508
388 I A 0.0000
389 A A 0.4830
390 F A 0.9658
391 S A 0.0000
392 V A 0.0000
393 N A -1.5145
394 R A -1.9551
395 N A -1.8083
396 S A -1.4342
397 S A -1.6990
398 D A -2.4884
399 G A -1.6457
400 T A -0.7102
401 D A 0.0552
402 T A 0.0000
403 Y A 1.1713
404 A A 0.0000
405 Y A 0.7069
406 L A 0.0000
407 I A 0.0000
408 D A -1.9650
409 K A -2.8761
410 T A -2.0066
411 T A -1.7467
412 N A -2.1432
413 Q A -1.5716
414 I A 0.0779
415 I A 0.4101
416 D A -0.5278
417 S A 0.1629
418 K A 0.6202
419 V A 1.5246
420 L A 0.0000
421 T A 0.0375
422 T A -0.4505
423 N A -0.9967
424 G A 0.0000
425 S A 0.7860
426 G A 0.0499
427 Q A -0.4125
428 E A -0.4293
429 F A -0.9153
430 D A -2.0802
431 A A -1.0668
432 I A 0.0000
433 L A -1.6696
434 N A -1.9287
435 A A -0.8254
436 T A -0.3367
437 Y A -0.6145
438 I A -0.3859
439 D A -1.4930
440 P A -1.6118
441 K A -2.3455
442 S A -2.2041
443 T A -1.7599
444 G A -1.6768
445 R A -2.9005
446 F A -1.6117
447 K A -2.4266
448 F A -0.3644
449 T A -0.7432
450 M A 0.0000
451 Y A 0.7195
452 V A 0.0000
453 T A -0.2827
454 E A -0.5189
455 L A -0.1804
456 E A -0.8912
457 M A -0.4144
458 K A -0.9253
459 N A 0.0000
460 H A 0.0000
461 K A -2.6303
462 T A -1.3664
463 G A 0.0000
464 E A -1.5886
465 T A 0.0000
466 A A 0.5815
467 I A 1.4454
468 T A 0.7676
469 R A 0.0000
470 S A 0.2929
471 L A 0.7380
472 N A 0.8557
473 V A 0.2650
474 A A -0.6000
475 S A -1.4414
476 G A -2.0473
477 V A -2.0082
478 G A -1.7035
479 D A -2.4123
480 G A -1.7714
481 G A 0.0000
482 E A -1.6605
483 V A -0.3059
484 S A -0.2412
485 I A 0.3503
486 V A 1.2276
487 F A 1.2275
488 N A 0.4729
489 A A 0.4664
490 M A 0.6307
491 G A -0.7374
492 S A -1.2227
493 D A -2.0928
494 R A -1.6477
495 G A -1.0816
496 A A -0.5482
497 Y A -0.2626
498 T A 0.0907
499 T A 0.4990
500 F A 0.7362
501 T A -0.1442
502 G A 0.0000
503 P A -0.7396
504 A A -0.0233
505 P A 0.0000
506 T A 0.4912
507 F A 0.7444
508 A A 0.0000
509 P A -1.0270
510 R A -2.5443
511 Q A 0.0000
512 N A -2.3205
513 T A -1.2426
514 L A -1.1937
515 Y A 0.0000
516 K A -2.3104
517 V A 0.0000
518 A A -0.9282
519 G A -0.8154
520 T A -0.1623
521 A A 0.6868
522 I A 1.0741
523 R A -0.7322
524 V A -0.5349
525 E A -2.2092
526 E A -2.6014
527 E A -2.1696
528 L A 0.0000
529 A A -1.2163
530 R A -1.8112
531 Y A 0.0000
532 V A -1.0592
533 Q A 0.0000
534 T A -1.3283
535 A A 0.0000
536 D A -2.1160
537 L A 0.0000
538 A A 0.0475
539 G A -0.0988
540 D A 0.0000
541 N A -0.8762
542 F A 0.0000
543 T A 0.0000
544 T A -0.3988
545 S A 0.0000
546 G A -1.7441
547 E A -2.2446
548 A A 0.0000
549 V A 0.0000
550 F A 0.0511
551 A A -0.0399
552 D A -1.4495
553 Y A -0.0777
554 E A 0.1983
555 L A 0.8950
556 I A -0.0986
557 E A -2.1131
558 K A -2.2836
559 P A -1.1854
560 T A -0.8729
561 I A 1.7184
562 V A 1.2009
563 S A 0.3686
564 G A 0.0000
565 T A -0.1733
566 L A -0.5039
567 A A -0.1192
568 S A 0.6073
569 S A 0.3807
570 Y A 0.7364
571 V A 1.3429
572 I A 0.8703
573 G A -0.5041
574 G A 0.0000
575 A A -1.1670
576 E A -1.2796
577 I A -0.4858
578 R A -0.2280
579 Y A 0.3196
580 N A -0.4564
581 P A -0.5952
582 S A -0.6771
583 T A -0.4012
584 K A -0.6429
585 A A -0.3282
586 Q A 0.0000
587 K A -0.0950
588 G A 0.0000
589 I A -0.6150
590 I A -0.9708
591 T A 0.0000
592 T A -0.8722
593 K A -1.3118
594 T A -0.3729
595 D A -1.2435
596 G A 0.0000
597 T A -1.5866
598 S A 0.0000
599 R A -0.7626
600 L A -0.3352
601 I A 0.0000
602 T A -0.0768
603 Y A 0.0000
604 A A 0.0201
605 I A 0.4134
606 N A 0.0000
607 P A 0.0758
608 D A -0.8602
609 H A 0.0000
610 P A -0.4977
611 D A -0.3204
612 F A 1.5250
613 L A 1.5419
614 A A 0.3927
615 N A -0.3193
616 Y A -0.3025
617 E A -2.6023
618 K A -2.7143
619 Y A 0.0000
620 K A -2.8872
621 A A -1.8679
622 M A -1.4383
623 T A -1.3648
624 R A -1.8818
625 A A -1.3128
626 E A -1.5446
627 F A 0.0000
628 V A -0.5936
629 E A -1.7640
630 N A -1.1436
631 A A -0.6877
632 A A -0.7918
633 T A -0.6457
634 I A -0.2199
635 L A 0.0000
636 R A -1.1092
637 L A 0.0000
638 S A -2.1854
639 E A -2.7953
640 R A 0.0000
641 I A 0.0000
642 D A -3.0086
643 I A -1.5857
644 I A -1.2782
645 D A -2.2653
646 A A -1.7546
647 F A -1.4634
648 A A -2.1713
649 E A -3.1323
650 Q A -3.0613
651 E A -2.9627
652 K A -3.8339
653 A A -3.3900
654 I A -3.9400
655 N A -4.4560
656 D A -4.3425
657 D A -4.1303
658 K A -3.8989
659 S A -2.7872
660 T A -3.2543
661 T A -3.9328
662 D A -4.2102
663 D A -4.4925
664 E A -4.1103
665 K A -4.5132
666 E A -3.4458
667 A A -2.0790
668 A A -1.3380
669 L A 0.0000
670 S A -0.5214
671 V A 1.1145
672 L A 0.4056
673 R A -0.6070
674 K A -0.9765
675 S A -0.5305
676 T A -0.4531
677 M A -0.4618
678 A A -0.7980
679 Q A -1.4016
680 L A 0.0000
681 N A -0.4758
682 T A -0.0142
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1900 V A -0.4983
1901 D A -1.5845
1902 E A -3.1547
1903 N A -2.7223
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1906 V A 0.2430
1907 L A 0.5483
1908 K A -0.5382
1909 T A -0.3684
1910 P A -0.7548
1911 V A -0.7636
1912 N A -1.4836
1913 D A -2.1583
1914 E A -2.1075
1915 T A -1.8835
1916 D A -2.8425
1917 A A 0.0000
1918 P A -1.9854
1919 A A -1.7713
1920 G A -1.3482
1921 K A -1.7787
1922 S A -1.5494
1923 Y A 0.0000
1924 D A -2.7717
1925 T A 0.0000
1926 T A -1.9257
1927 D A -2.3953
1928 N A -1.6241
1929 K A -1.3119
1930 P A -0.7727
1931 T A 0.0068
1932 T A -0.1064
1933 I A -0.2989
1934 T A -1.5586
1935 T A -1.8685
1936 E A -3.1631
1937 D A -3.2420
1938 G A -2.3983
1939 S A -2.0980
1940 R A -2.4344
1941 Y A -0.9640
1942 V A -0.0496
1943 L A 0.0000
1944 I A -0.2915
1945 P A -0.2558
1946 S A -0.3973
1947 K A -0.7240
1948 T A 0.1214
1949 I A 0.7920
1950 G A -0.1748
1951 T A -0.8666
1952 E A -1.5676
1953 N A -2.2012
1954 G A -1.6702
1955 T A -1.3154
1956 V A 0.0000
1957 E A -2.4218
1958 G A -2.7446
1959 G A -2.6664
1960 K A -2.8683
1961 T A -1.8852
1962 I A -1.3843
1963 E A -1.9684
1964 I A 0.0000
1965 T A -0.1687
1966 Y A 0.0000
1967 V A 0.0000
1968 Y A 0.0000
1969 K A -1.6991
1970 K A -1.9272
1971 V A -0.2061
1972 A A -1.4423
1973 N A -1.5739
1974 W A 0.0000
1975 I A -1.2522
1976 P A 0.0000
1977 Q A -0.7203
1978 I A -0.1627
1979 P A -0.0749
1980 G A -0.4292
1981 V A -0.2113
1982 P A -0.6714
1983 A A -0.8217
1984 G A -1.5856
1985 E A -2.3666
1986 E A -1.7326
1987 P A -1.5268
1988 K A -2.1489
1989 V A -0.5180
1990 P A -0.6477
1991 Y A 0.0000
1992 P A 0.0000
1993 F A -1.1717
1994 D A -2.1884
1995 P A -1.3699
1996 T A -1.5589
1997 N A -2.5936
1998 P A -2.5287
1999 D A -3.3286
2000 K A -3.4379
2001 P A -2.4838
2002 I A 0.0000
2003 D A -1.8917
2004 P A -0.5236
2005 T A -0.4884
2006 T A -1.0064
2007 P A -1.4070
2008 G A -1.3573
2009 T A -1.3168
2010 N A -2.0302
2011 G A -1.7950
2012 E A -1.7524
2013 V A 0.1357
2014 P A -0.0076
2015 S A 0.1996
2016 I A 0.0000
2017 P A -0.6639
2018 H A -0.8314
2019 V A 0.1543
2020 P A -0.2793
2021 G A -0.4166
2022 Y A 0.2915
2023 T A -0.2859
2024 P A 0.0000
2025 V A 0.0000
2026 D A -1.9947
2027 P A -1.8434
2028 K A -2.4989
2029 T A -2.3198
2030 N A -2.7225
2031 E A -3.0848
2032 P A -1.8820
2033 L A -1.1988
2034 K A -1.4554
2035 P A -0.9239
2036 V A 0.1552
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2039 T A -0.8329
2040 D A -1.6195
2041 P A -1.5369
2042 G A -1.7166
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2044 G A 0.0000
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2047 P A 0.0000
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2050 P A 0.0000
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2052 N A -2.2246
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2056 D A -3.1976
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2062 V A 0.1121
2063 Q A -1.6050
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2065 G A 0.0000
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2067 V A 0.0000
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2069 V A 0.0000
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2071 Y A 0.0000
2072 V A 0.1057
2073 T A 0.0000
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2075 D A -2.8255
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2078 V A 1.0736
2079 I A 0.8838
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2089 V A 0.0000
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2097 T A 0.0000
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2100 N A -1.3813
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2103 V A 1.0039
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2105 I A 0.0000
2106 V A 0.0987
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2108 E A -2.4081
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2110 G A -1.3380
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2112 R A -1.6854
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2222 T A -1.7809
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2255 V A 1.0768
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2260 Q A -1.4224
2261 A A -0.1346
2262 P A 0.5018
2263 V A 1.3093
2264 A A 0.8486
2265 P A 0.1601
2266 T A -0.2213
2267 T A -0.5038
2268 V A -0.9645
2269 K A -1.5451
2270 A A -1.0395
2271 G A -1.1547
2272 A A -0.8040
2273 A A -0.9725
2274 Q A -1.6878
2275 L A -1.2534
2276 P A -1.4650
2277 N A -1.9784
2278 T A -1.2290
2279 G A 0.0000
2280 E A -1.6698
2281 A A -1.0244
2282 S A -0.7259
2283 S A -0.5442
2284 S A -0.1544
2285 A A 0.1764
2286 T A 0.1816
2287 V A 0.5153
2288 L A 1.1085
2289 G A 0.2432
2290 A A -0.0411
2291 G A 1.0522
2292 M A 2.1077
2293 L A 3.2062
2294 I A 3.4301
2295 A A 2.7052
2296 A A 2.1775
2297 L A 1.9029
2298 A A 1.8244
2299 L A 1.2542
2300 A A 0.1111
2301 G A -1.4751
2302 K A -3.0173
2303 R A -4.4605
2304 R A -5.2112
2305 R A -4.8787
2306 N A -5.1328
2307 E A -5.3681
2308 D A -4.8121
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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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.2835 6.0995 View CSV PDB
4.5 -0.3865 5.9183 View CSV PDB
5.0 -0.5166 5.7229 View CSV PDB
5.5 -0.6508 5.5225 View CSV PDB
6.0 -0.7664 5.3206 View CSV PDB
6.5 -0.8472 5.2874 View CSV PDB
7.0 -0.89 5.2874 View CSV PDB
7.5 -0.9047 5.2874 View CSV PDB
8.0 -0.903 5.2874 View CSV PDB
8.5 -0.8891 5.2874 View CSV PDB
9.0 -0.8606 5.2874 View CSV PDB