Project name: CdrAA4D

Status: done

Started: 2025-03-24 20:51:28
Chain sequence(s) A: MVRPDSQRGKRTSSKAGREGRFVLAASSTLMFAIASINAAMAAPTGAQFNPNEIKISQQGKTTLIDQSTQRAIINWKGFDVSADEAVRFNQPGVTSSTLNRVTAGQESVIAGRISAPGQVIIYNSNGVVFSGSAKVDVGSLITTTANISDEHFRQGKLIFDQPGNPDARIVNDGSISVAEKGLAAFVAPSVANNGVINARLGTVAMAAGNAATIDLYGDGLVSIAVTDPVTRKPQDAQALVSNGGAIQADGGSVLITAEQASRVVDNAVNLSGVILARGTEVREGSVALVSKSGDIQIAGKIDVSGPKNGGDVLVSGQQVALASTASIDARGTAQGGSVRIGGDFQGRGELPRAKNATLAKGASIDVSATGKGNGGLAVVWSDGNTRMDGRILARGGAQGGNGGLVETSGKVNLSIADSAYVSVAAPYGNGGTWLLDPTTLRIVASGGTSGSVGGANGASGDATVNASVVTGALAGGKVTLSASDRLSVEAPLITSNLGGASRGLELIATGPAGAVDISAPILFRNGSLAIRAGGNINFLSGGTPQTSGIVDLGSGTLWMQTSTAGKISQQAGTALIAANLAGRAGSIDLASWDNYAGNLALQTFNGTLKYRQSNATGVTTSGTVFDPFINQSMTGTAQNIVSSVGTRILEANSVGTTGNYTLTADGNSEFDRLVFTALPYRRVSGSASFPTNDSSDYLVTNLRYQVNGSNVTATPNGGAPSGFTVAAGNGSVTTWTGNWGTSWGVKGFGGVIGVTDELQYDVGTGLTEELIFGLGGKTSRVDTRLDLFMREGAFNSFAERAQVEMFKTTTTAGDILSRQQTATLTANDATRVYGDVNPTLTATMSGINAIDAYVNSQFNDLYQATASTTATQASNVGQYAITGNANGSEYFSQRYQLVRQDGRLTVTPAQLIVSADAKTKVYGDADPTLTYQVSGLKNSDTAAGVLSGNLGRVAGENVGNYGILQGGLGLNTANYTLSYVGNDLRITPAQLNVIADAKTKVYGDLDPALTYQVSGLKRGDTAGAVLNGGSLSRVAGENVGVYGINQGGLGLVSSNYTLNYQGNNLTITKALLNVIADAKTKVYGDADPALTYQVSGLKNGDTAGAVLNGGSLSRVAGENVGVYGINQGGLGLLSANYDLSYQGNNLTITKALLNVIADAKTKVYGDADPSLTYQVSGLKNGDTAGSILTGGLNRAAGENVGVYGINQGDLALNSGNYDLSYQGNNLTITKALLNVIADAKTKVYGDADPSLTYQVSGLKNGDTAGAVLNGGGLVRVSGENVGNYAIQQGGLGLVSGNYDLAYQGNNLTITKALLNVIADAKTKVYGDADPSLTYQVSGLKNGDSAGSILTGGLNRAAGENVGVYGINQGDLALNSGNYDLSYQGNNLTITKALLNVIADAKTKVYGDADPSLTYQVSGLKNGDTAGAVLNGGGLVRVSGENVGNYAIQQGGLGLVSGNYDLAYQGNNLTITKALLNVIADAKTKVYGDADPSLTYQVSGLKNGDTAGAVLNGGSLSRVAGENVGVYGINQGDLALNSGNYDLSYQGNNLTITKALLNVIADAKTKVYGDADPSLTYQVSGLKNGDTAGAVLNGGGLVRVSGENVGNYAIQQGGLGLVSGNYDLAYQGNNLTITKALLNVIADAKTKVYGDADPSLTYQVSGLKNGDSAGSILTGGLNRAAGENVGVYGINQGDLALNSGNYDLSYQGNNLTITKALLNVIADAKTKVYGDADPSLTYQVSGLKNGDTAGAVLNGGGLVRVSGENVGNYAIQQGGLGLVSGNYDLAYQGNNLTITKALLNVIADAKTKVYGDADPSLTYQVSGLKNGDTAGAVLNGGSLSRVAGENVGVYGINQGGLGLVSGNYDLAYQGNNLTITKALLNVIADGKTKVYGDADPSLTYQVSGLKNGDSAGSILTGGLNRDAGENVGVYGINQGGLVLTSGNYDLAYQGNDLTITKALLNVFADAKSKQVGTADPALTYQVSGLKNGDSAGQVLAGGLGRVGGEAVGQYDILQGGLALTSGNYQLNYQGNLLSILPLPVTPGDLGQLAALSDLRELQKGRDPDTPGDAVYRQTLENPFLENPFLRAYALGMDVSDPNLLPATAAGPAEDASAKRVGQFTDRPLRAEAESGAGCSNQSYLADYWSCFNKPLNF
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 globular. Max score is recommended for pH analysis.  (00:00:15)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:15)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:11:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/13f02bde67ca18b/tmp/folded.pdb                (00:11:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:21:38)
Show buried residues

Minimal score value
-3.4729
Maximal score value
3.4481
Average score
-0.6273
Total score value
-1350.6158

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 1.5792
2 V A 1.1221
3 R A -1.3144
4 P A -1.8967
5 D A -2.5843
6 S A -2.5423
7 Q A -2.9744
8 R A -3.1704
9 G A -3.1344
10 K A -3.4583
11 R A -2.9374
12 T A -1.6697
13 S A -1.1593
14 S A -1.3404
15 K A -1.9194
16 A A -1.5133
17 G A -2.1196
18 R A -3.0629
19 E A -3.4469
20 G A -2.2177
21 R A -1.1587
22 F A 2.1233
23 V A 3.1583
24 L A 2.8500
25 A A 1.2120
26 A A 0.2354
27 S A -0.2923
28 S A 0.0078
29 T A 1.0931
30 L A 2.4280
31 M A 3.0186
32 F A 3.4481
33 A A 2.2363
34 I A 3.0414
35 A A 1.5936
36 S A 1.0237
37 I A 1.6425
38 N A -0.1041
39 A A 0.3610
40 A A 0.4932
41 M A 0.8292
42 A A 0.1241
43 A A -0.4458
44 P A 0.0000
45 T A -0.7698
46 G A -1.3814
47 A A -1.0431
48 Q A -1.4982
49 F A -0.8510
50 N A -1.4119
51 P A -1.6394
52 N A -1.9513
53 E A -1.8443
54 I A 0.0000
55 K A -2.2390
56 I A -0.9527
57 S A -1.3013
58 Q A -2.1076
59 Q A -2.4371
60 G A -2.1863
61 K A -2.8516
62 T A -2.3708
63 T A 0.0000
64 L A -1.5682
65 I A 0.0000
66 D A -1.9028
67 Q A 0.0000
68 S A -1.5481
69 T A -1.3489
70 Q A -1.5927
71 R A -1.7179
72 A A 0.0000
73 I A 0.0000
74 I A 0.0000
75 N A -1.0257
76 W A 0.0000
77 K A -2.4193
78 G A -1.3191
79 F A 0.0000
80 D A -0.2800
81 V A 0.0000
82 S A -0.8556
83 A A -1.3537
84 D A -2.3836
85 E A 0.0000
86 A A -2.1709
87 V A 0.0000
88 R A -1.8712
89 F A 0.0000
90 N A -1.4341
91 Q A 0.0000
92 P A -0.6710
93 G A 0.2141
94 V A 1.4082
95 T A 0.3132
96 S A 0.0000
97 S A 0.0000
98 T A 0.0000
99 L A 0.0000
100 N A 0.0000
101 R A 0.0000
102 V A 0.0000
103 T A -1.1164
104 A A -1.3191
105 G A -1.6872
106 Q A -1.9231
107 E A -1.2688
108 S A 0.0000
109 V A 0.3754
110 I A 0.0000
111 A A -0.9839
112 G A 0.0000
113 R A -2.7092
114 I A 0.0000
115 S A -1.7947
116 A A -0.7619
117 P A -0.1782
118 G A 0.0000
119 Q A 0.0722
120 V A 0.0000
121 I A 0.0000
122 I A 0.0000
123 Y A 0.0000
124 N A 0.0000
125 S A -1.2333
126 N A -1.6420
127 G A 0.0000
128 V A 0.0000
129 V A -0.0118
130 F A 0.0000
131 S A -0.7707
132 G A -1.2413
133 S A -1.3759
134 A A 0.0000
135 K A -2.4608
136 V A 0.0000
137 D A -2.6193
138 V A 0.0000
139 G A 0.0000
140 S A -0.5689
141 L A 0.0000
142 I A 0.0000
143 T A 0.0000
144 T A 0.0000
145 T A 0.0000
146 A A 0.0000
147 N A -1.2158
148 I A 0.0000
149 S A -2.2452
150 D A -2.7603
151 E A -3.3900
152 H A -2.7656
153 F A 0.0000
154 R A -2.9089
155 Q A -2.6630
156 G A -1.9742
157 K A -2.0526
158 L A -0.9222
159 I A -0.8700
160 F A 0.0000
161 D A -2.5427
162 Q A -2.3263
163 P A -1.6785
164 G A -1.2270
165 N A -1.1627
166 P A -1.5766
167 D A -2.0401
168 A A 0.0000
169 R A -1.5862
170 I A 0.0000
171 V A -0.4006
172 N A 0.0000
173 D A -1.4761
174 G A 0.0000
175 S A -1.2306
176 I A 0.0000
177 S A -1.5450
178 V A 0.0000
179 A A -1.8086
180 E A -3.2011
181 K A -2.8427
182 G A 0.0000
183 L A 0.0000
184 A A 0.0000
185 A A 0.0000
186 F A 0.0000
187 V A 0.0000
188 A A 0.0000
189 P A 0.0000
190 S A 0.0000
191 V A 0.0000
192 A A -0.6462
193 N A 0.0000
194 N A -1.7241
195 G A -0.8910
196 V A -0.0931
197 I A 0.0000
198 N A -1.4282
199 A A 0.0000
200 R A -3.0578
201 L A -2.4884
202 G A 0.0000
203 T A 0.0000
204 V A 0.0000
205 A A 0.0000
206 M A 0.0000
207 A A 0.0000
208 A A 0.0000
209 G A 0.0000
210 N A -1.2423
211 A A 0.0000
212 A A 0.0000
213 T A -0.5364
214 I A 0.0000
215 D A -0.3409
216 L A 0.6007
217 Y A 0.4376
218 G A -0.7223
219 D A -1.4256
220 G A -0.6346
221 L A 0.6849
222 V A 0.0000
223 S A 0.2792
224 I A 0.0000
225 A A -0.1314
226 V A -0.3428
227 T A -0.8135
228 D A -1.6694
229 P A -0.8464
230 V A 0.0000
231 T A -1.5083
232 R A -2.6165
233 K A -3.1999
234 P A 0.0000
235 Q A -3.0162
236 D A -3.0427
237 A A -2.3531
238 Q A -2.4153
239 A A 0.0000
240 L A 0.0000
241 V A 0.0000
242 S A -0.6866
243 N A 0.0000
244 G A -0.9885
245 G A -0.7117
246 A A -0.1272
247 I A 0.0000
248 Q A -1.0134
249 A A 0.0000
250 D A -1.7496
251 G A 0.0000
252 G A 0.0000
253 S A -0.7330
254 V A 0.0000
255 L A 0.2326
256 I A 0.0000
257 T A 0.0000
258 A A 0.0000
259 E A 0.0000
260 Q A 0.0000
261 A A -0.9586
262 S A -1.1241
263 R A -2.4225
264 V A -1.9960
265 V A 0.0000
266 D A -2.5867
267 N A -1.8485
268 A A 0.0000
269 V A 0.0000
270 N A -0.8432
271 L A 0.0000
272 S A -0.6023
273 G A 0.0000
274 V A 0.2648
275 I A 0.0000
276 L A -0.6172
277 A A 0.0000
278 R A -2.1335
279 G A -2.2593
280 T A -1.7020
281 E A -1.9636
282 V A -0.0895
283 R A -1.6936
284 E A -2.5952
285 G A 0.0000
286 S A -1.1042
287 V A 0.0000
288 A A -0.0445
289 L A 0.0000
290 V A -0.0772
291 S A 0.0000
292 K A -1.8546
293 S A -1.2998
294 G A 0.0000
295 D A 0.0000
296 I A 0.0000
297 Q A -0.7302
298 I A 0.0000
299 A A -0.3374
300 G A 0.0000
301 K A -0.4407
302 I A 0.0000
303 D A 0.0000
304 V A 0.0000
305 S A -1.5744
306 G A -2.1214
307 P A -1.9948
308 K A -2.8224
309 N A -2.7127
310 G A 0.0000
311 G A 0.0000
312 D A -1.7375
313 V A 0.0000
314 L A -0.2013
315 V A 0.0000
316 S A 0.0000
317 G A 0.0000
318 Q A -1.8358
319 Q A -1.8181
320 V A 0.0000
321 A A -0.4242
322 L A 0.0000
323 A A -0.5765
324 S A -0.9913
325 T A -0.6640
326 A A 0.0000
327 S A -0.5437
328 I A 0.0000
329 D A -0.8753
330 A A 0.0000
331 R A -1.6591
332 G A 0.0000
333 T A -1.8364
334 A A -2.0493
335 Q A -2.3418
336 G A 0.0000
337 G A 0.0000
338 S A -0.7952
339 V A 0.0000
340 R A -0.5879
341 I A 0.0000
342 G A 0.0000
343 G A 0.0000
344 D A -1.1802
345 F A -0.1323
346 Q A -0.9529
347 G A 0.0000
348 R A -2.5224
349 G A -2.2999
350 E A -2.5266
351 L A -1.6832
352 P A -1.8813
353 R A -2.5550
354 A A 0.0000
355 K A -2.7501
356 N A -2.1280
357 A A 0.0000
358 T A -0.7736
359 L A 0.0000
360 A A -1.2834
361 K A -2.4242
362 G A -1.5872
363 A A 0.0000
364 S A -0.9254
365 I A 0.0000
366 D A -0.7258
367 V A 0.0000
368 S A 0.0000
369 A A 0.0000
370 T A -1.4231
371 G A -1.7272
372 K A -2.5296
373 G A -2.2555
374 N A -2.2895
375 G A -1.5077
376 G A -0.8860
377 L A 0.0572
378 A A 0.0000
379 V A 0.0000
380 V A 0.0000
381 W A 0.0000
382 S A 0.0000
383 D A -1.9190
384 G A -1.6774
385 N A -1.7403
386 T A 0.0000
387 R A -1.1631
388 M A 0.0000
389 D A 0.0000
390 G A 0.0000
391 R A -1.2564
392 I A 0.0000
393 L A -0.3272
394 A A 0.0000
395 R A -1.3503
396 G A 0.0000
397 G A 0.0000
398 A A -0.8118
399 Q A -1.3287
400 G A -1.2029
401 G A -1.7811
402 N A -1.9048
403 G A -1.1592
404 G A -0.6997
405 L A 0.2538
406 V A 0.0000
407 E A 0.0000
408 T A 0.0000
409 S A 0.0000
410 G A 0.0000
411 K A -1.8577
412 V A -0.6347
413 N A -0.9644
414 L A 0.0000
415 S A -1.0726
416 I A 0.0000
417 A A -1.4047
418 D A -2.1481
419 S A -1.5259
420 A A 0.0000
421 Y A -0.5815
422 V A 0.0000
423 S A 0.0000
424 V A 0.0000
425 A A -0.5185
426 A A 0.0000
427 P A -0.2470
428 Y A 0.3513
429 G A -0.8920
430 N A -1.3780
431 G A 0.0000
432 G A 0.0000
433 T A -0.1243
434 W A 0.0000
435 L A 0.1455
436 L A 0.0000
437 D A -0.6558
438 P A 0.0000
439 T A -1.5719
440 T A -1.9808
441 L A 0.0000
442 R A -1.4432
443 I A 0.0000
444 V A -0.4066
445 A A -0.4981
446 S A -0.6917
447 G A -0.9083
448 G A -0.9730
449 T A -0.7355
450 S A -0.3636
451 G A -0.3078
452 S A -0.1013
453 V A 0.8852
454 G A -0.1765
455 G A -0.6543
456 A A -0.7763
457 N A -1.6909
458 G A -1.2580
459 A A -0.8209
460 S A -0.7899
461 G A -0.7634
462 D A -1.8708
463 A A 0.0000
464 T A -0.8968
465 V A 0.0000
466 N A 0.0000
467 A A 0.0000
468 S A -0.5246
469 V A 0.0000
470 V A 0.0000
471 T A -0.0828
472 G A -0.1925
473 A A 0.0000
474 L A 0.0000
475 A A -0.4515
476 G A 0.0000
477 G A 0.0000
478 K A -0.3922
479 V A 0.0000
480 T A 0.0000
481 L A 0.0000
482 S A 0.0000
483 A A 0.0000
484 S A -1.5406
485 D A -2.7208
486 R A -2.9235
487 L A 0.0000
488 S A -0.9043
489 V A 0.0000
490 E A -1.0087
491 A A 0.0000
492 P A -0.3171
493 L A 0.0000
494 I A 0.2014
495 T A -0.4605
496 S A -1.1067
497 N A -1.8628
498 L A 0.0000
499 G A -1.4428
500 G A -1.1606
501 A A -0.5230
502 S A -0.5094
503 R A -0.8883
504 G A 0.0000
505 L A 0.0000
506 E A 0.0000
507 L A 0.0000
508 I A -0.3198
509 A A 0.0000
510 T A -0.8589
511 G A -1.1063
512 P A -0.6686
513 A A -0.8801
514 G A 0.0000
515 A A -1.4319
516 V A 0.0000
517 D A 0.0000
518 I A 0.0000
519 S A -0.5801
520 A A 0.0000
521 P A 0.0000
522 I A 0.0000
523 L A 0.0000
524 F A 0.0000
525 R A -1.2528
526 N A -1.7535
527 G A 0.0000
528 S A 0.0000
529 L A 0.0000
530 A A 0.0000
531 I A 0.0000
532 R A 0.0000
533 A A 0.0000
534 G A -0.8501
535 G A 0.0000
536 N A -1.2003
537 I A 0.0000
538 N A -0.6564
539 F A 0.0000
540 L A -0.3320
541 S A -0.8023
542 G A -1.0958
543 G A -0.9395
544 T A -0.8627
545 P A -0.8560
546 Q A -1.3829
547 T A -1.0525
548 S A 0.0000
549 G A 0.0000
550 I A 0.0000
551 V A 0.0000
552 D A 0.0000
553 L A 0.0000
554 G A 0.0000
555 S A -0.8003
556 G A 0.0000
557 T A 0.0000
558 L A 0.0000
559 W A 0.0000
560 M A 0.0000
561 Q A -0.3235
562 T A 0.0000
563 S A -0.3837
564 T A -0.3292
565 A A -0.4338
566 G A 0.0000
567 K A -1.3034
568 I A 0.0000
569 S A -0.8625
570 Q A -0.7717
571 Q A -1.0454
572 A A -0.6400
573 G A -0.7586
574 T A 0.0000
575 A A 0.0000
576 L A 0.0000
577 I A 0.0000
578 A A 0.0000
579 A A -0.4980
580 N A -0.3740
581 L A 0.0000
582 A A 0.0000
583 G A 0.0000
584 R A 0.0000
585 A A 0.0000
586 G A 0.0000
587 S A -0.8046
588 I A 0.0000
589 D A -1.2606
590 L A 0.0000
591 A A -0.7354
592 S A -0.4691
593 W A -0.3788
594 D A -0.5138
595 N A 0.0000
596 Y A 0.0000
597 A A 0.0000
598 G A -0.7572
599 N A -0.6963
600 L A 0.0000
601 A A 0.0000
602 L A 0.0000
603 Q A -0.4376
604 T A 0.0000
605 F A 0.0000
606 N A -0.7782
607 G A -0.6310
608 T A -0.8256
609 L A 0.0000
610 K A -1.3842
611 Y A 0.0000
612 R A -0.8623
613 Q A 0.0000
614 S A 0.0000
615 N A 0.0000
616 A A -0.7720
617 T A -0.4389
618 G A -0.3820
619 V A 0.0480
620 T A -0.0409
621 T A 0.0000
622 S A -0.3992
623 G A -0.3998
624 T A 0.1490
625 V A 0.0000
626 F A 1.6703
627 D A 0.0000
628 P A 0.4265
629 F A 0.4328
630 I A 0.3691
631 N A -0.6509
632 Q A 0.0000
633 S A 0.4322
634 M A 0.0000
635 T A 0.0441
636 G A 0.0000
637 T A -0.4955
638 A A -0.6016
639 Q A -1.2837
640 N A -0.8768
641 I A -0.4468
642 V A -0.4932
643 S A -0.4822
644 S A -0.5419
645 V A -0.9571
646 G A 0.0000
647 T A -0.3810
648 R A -0.4166
649 I A 0.3412
650 L A 0.0000
651 E A -1.6012
652 A A 0.0000
653 N A -1.3635
654 S A -0.4003
655 V A 1.0397
656 G A 0.1381
657 T A -0.0837
658 T A -0.2566
659 G A 0.0000
660 N A -1.6056
661 Y A -0.9256
662 T A -1.1832
663 L A 0.0000
664 T A -1.7942
665 A A 0.0000
666 D A -2.6187
667 G A -2.0882
668 N A -2.6800
669 S A -2.2433
670 E A -2.5845
671 F A 0.0000
672 D A -1.4093
673 R A -0.8547
674 L A 0.0000
675 V A 0.0000
676 F A 0.0000
677 T A 0.0000
678 A A 0.0000
679 L A -0.1510
680 P A -0.4534
681 Y A 0.0000
682 R A -2.3010
683 R A -1.8494
684 V A -0.6920
685 S A -0.4482
686 G A -0.4978
687 S A -0.4901
688 A A -0.1451
689 S A -0.1283
690 F A -0.0904
691 P A -0.3689
692 T A -0.9337
693 N A -0.9069
694 D A -0.3640
695 S A 0.0000
696 S A 0.0000
697 D A -0.0126
698 Y A 0.0000
699 L A 0.0000
700 V A 0.0000
701 T A -0.2084
702 N A 0.0000
703 L A 0.0000
704 R A -2.9422
705 Y A 0.0000
706 Q A -3.1014
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1505 D A -2.0033
1506 T A -1.0202
1507 A A -0.7843
1508 G A -1.0248
1509 A A -0.8588
1510 V A 0.0000
1511 L A 0.0000
1512 N A -1.9995
1513 G A -1.4441
1514 G A -1.4305
1515 S A -0.9744
1516 L A -0.9156
1517 S A -0.9067
1518 R A -0.4325
1519 V A 1.3660
1520 A A 0.5310
1521 G A -0.6061
1522 E A -2.5741
1523 N A -1.9161
1524 V A -0.5737
1525 G A 0.0734
1526 V A 1.4541
1527 Y A 0.7527
1528 G A -0.1444
1529 I A 0.0000
1530 N A -1.9414
1531 Q A -1.5273
1532 G A -1.9100
1533 D A -2.4845
1534 L A 0.0000
1535 A A -0.7811
1536 L A -0.9238
1537 N A -1.6360
1538 S A -1.3391
1539 G A -1.6305
1540 N A -2.1798
1541 Y A 0.0000
1542 D A -1.8505
1543 L A -0.0495
1544 S A 0.2343
1545 Y A 0.5372
1546 Q A -1.1145
1547 G A -1.4525
1548 N A -1.1387
1549 N A -0.3576
1550 L A 0.0000
1551 T A 0.0190
1552 I A 0.0000
1553 T A -0.2433
1554 K A -0.7766
1555 A A 0.0000
1556 L A 0.6984
1557 L A 0.0000
1558 N A -0.2433
1559 V A 0.0000
1560 I A -0.5811
1561 A A 0.0000
1562 D A -0.8400
1563 A A -0.5461
1564 K A -0.8874
1565 T A -0.4939
1566 K A 0.0000
1567 V A -0.5277
1568 Y A 0.0000
1569 G A -2.1010
1570 D A -2.2433
1571 A A -1.3933
1572 D A -1.6456
1573 P A -0.9439
1574 S A -0.3388
1575 L A 0.0448
1576 T A 0.0227
1577 Y A -0.2486
1578 Q A -0.8500
1579 V A 0.0682
1580 S A -0.0846
1581 G A 0.0136
1582 L A -0.1613
1583 K A -1.3048
1584 N A -1.9578
1585 G A -1.4830
1586 D A -1.4304
1587 T A -0.6753
1588 A A -0.4810
1589 G A -0.6212
1590 A A -0.2033
1591 V A 0.0000
1592 L A 0.0000
1593 N A -0.9300
1594 G A -1.0438
1595 G A -0.9724
1596 G A -0.6806
1597 L A -0.0456
1598 V A 1.0065
1599 R A 0.4557
1600 V A 0.8459
1601 S A 0.1823
1602 G A -0.8307
1603 E A -2.0203
1604 N A -2.1636
1605 V A -1.2015
1606 G A -1.3531
1607 N A -1.5440
1608 Y A -0.8042
1609 A A -0.4090
1610 I A 0.0000
1611 Q A -0.9333
1612 Q A -0.9636
1613 G A -0.5124
1614 G A -0.9678
1615 L A 0.0000
1616 G A -0.3260
1617 L A 0.4059
1618 V A 1.3417
1619 S A 0.2296
1620 G A -0.5314
1621 N A -0.6261
1622 Y A 0.0000
1623 D A -1.0241
1624 L A -0.2410
1625 A A -0.1199
1626 Y A -0.6017
1627 Q A -1.4896
1628 G A -1.3343
1629 N A -1.4847
1630 N A -1.2500
1631 L A 0.0000
1632 T A -0.8630
1633 I A 0.0000
1634 T A -1.3365
1635 K A -1.7615
1636 A A 0.0000
1637 L A 0.4524
1638 L A 0.0000
1639 N A -0.3369
1640 V A 0.0000
1641 I A -0.7284
1642 A A 0.0000
1643 D A -0.8834
1644 A A -0.6731
1645 K A -0.6637
1646 T A -0.1703
1647 K A 0.0000
1648 V A -0.4737
1649 Y A 0.0000
1650 G A -2.2264
1651 D A -2.0812
1652 A A -1.3605
1653 D A -1.7266
1654 P A -0.9247
1655 S A -0.6052
1656 L A -0.5655
1657 T A -0.2205
1658 Y A -0.3002
1659 Q A -0.9674
1660 V A -0.1678
1661 S A -0.2099
1662 G A 0.0355
1663 L A -0.2774
1664 K A -1.5558
1665 N A -2.2945
1666 G A -1.3705
1667 D A -1.2983
1668 S A -0.8294
1669 A A -0.4702
1670 G A -0.8347
1671 S A -0.7976
1672 I A 0.0000
1673 L A 0.0000
1674 T A -0.9342
1675 G A -1.4153
1676 G A -1.4001
1677 L A -1.6593
1678 N A -2.3973
1679 R A -1.7121
1680 A A -0.7573
1681 A A -0.6991
1682 G A -1.0213
1683 E A -2.6262
1684 N A -2.1129
1685 V A -0.6800
1686 G A 0.0077
1687 V A 1.1321
1688 Y A -0.0252
1689 G A -0.9586
1690 I A 0.0000
1691 N A -2.7488
1692 Q A -2.2418
1693 G A -2.4177
1694 D A -2.4046
1695 L A 0.0000
1696 A A -0.8982
1697 L A -0.8867
1698 N A -1.3726
1699 S A -1.3855
1700 G A -1.5076
1701 N A -1.5814
1702 Y A 0.0000
1703 D A -1.6251
1704 L A -0.1996
1705 S A -0.2931
1706 Y A -0.5834
1707 Q A -1.7062
1708 G A -1.9514
1709 N A -1.4988
1710 N A -1.0559
1711 L A 0.0000
1712 T A 0.2122
1713 I A 0.0000
1714 T A -0.3922
1715 K A -1.2701
1716 A A 0.0000
1717 L A 0.5759
1718 L A 0.0000
1719 N A -0.2570
1720 V A 0.0000
1721 I A -0.5289
1722 A A 0.0000
1723 D A -0.8681
1724 A A -0.6120
1725 K A -0.9498
1726 T A -0.5698
1727 K A 0.0000
1728 V A -0.5982
1729 Y A 0.0000
1730 G A -2.2659
1731 D A -2.4384
1732 A A -1.5444
1733 D A -1.8436
1734 P A -1.0008
1735 S A -0.3448
1736 L A -0.0085
1737 T A 0.0343
1738 Y A -0.2926
1739 Q A -0.8906
1740 V A -0.1603
1741 S A -0.2383
1742 G A -0.0002
1743 L A -0.3553
1744 K A -1.5514
1745 N A -2.5718
1746 G A -1.4639
1747 D A -1.3278
1748 T A -0.6859
1749 A A -0.5783
1750 G A -0.6174
1751 A A -0.1766
1752 V A 0.0000
1753 L A 0.0000
1754 N A -0.9491
1755 G A -1.0639
1756 G A -0.9902
1757 G A -0.6978
1758 L A -0.0676
1759 V A 1.0528
1760 R A 0.4774
1761 V A 0.9447
1762 S A 0.1711
1763 G A -0.9770
1764 E A -2.3899
1765 N A -2.1942
1766 V A -0.9709
1767 G A -1.2691
1768 N A -1.5862
1769 Y A -0.8537
1770 A A -0.4772
1771 I A 0.0000
1772 Q A -1.1451
1773 Q A -1.1107
1774 G A -0.7592
1775 G A -1.0658
1776 L A 0.0000
1777 G A -0.3245
1778 L A 0.4633
1779 V A 1.3647
1780 S A 0.0322
1781 G A -0.6882
1782 N A -1.0541
1783 Y A 0.0000
1784 D A -1.4229
1785 L A -0.1663
1786 A A -0.0728
1787 Y A -0.5654
1788 Q A -1.3494
1789 G A -1.3887
1790 N A -1.6110
1791 N A -1.4278
1792 L A 0.0000
1793 T A -1.0440
1794 I A 0.0000
1795 T A -0.5272
1796 K A -0.8589
1797 A A 0.0000
1798 L A 0.9140
1799 L A 0.0000
1800 N A -0.1137
1801 V A 0.0000
1802 I A -0.5545
1803 A A 0.0000
1804 D A -0.8762
1805 A A -0.6542
1806 K A -0.6665
1807 T A -0.1929
1808 K A 0.0000
1809 V A -0.6502
1810 Y A 0.0000
1811 G A -2.3038
1812 D A -2.4317
1813 A A -1.5285
1814 D A -1.8257
1815 P A -0.9924
1816 S A -0.5262
1817 L A -0.4317
1818 T A -0.1328
1819 Y A -0.2926
1820 Q A -0.9394
1821 V A -0.0666
1822 S A -0.1098
1823 G A 0.1664
1824 L A -0.2315
1825 K A -1.5956
1826 N A -2.5183
1827 G A -1.4776
1828 D A -1.3235
1829 T A -0.6624
1830 A A -0.4923
1831 G A -0.6046
1832 A A -0.1682
1833 V A 0.0000
1834 L A 0.0000
1835 N A -0.8756
1836 G A -0.9999
1837 G A -1.0773
1838 S A -0.9649
1839 L A 0.0000
1840 S A -0.7675
1841 R A -0.3288
1842 V A 1.3480
1843 A A 0.3803
1844 G A -0.3516
1845 E A -1.9480
1846 N A -1.7994
1847 V A -0.4011
1848 G A 0.1816
1849 V A 1.4692
1850 Y A 0.6648
1851 G A -0.1615
1852 I A 0.0000
1853 N A -1.9390
1854 Q A -1.6733
1855 G A -1.4489
1856 G A -1.3259
1857 L A 0.0000
1858 G A -0.2182
1859 L A 0.5836
1860 V A 1.3714
1861 S A 0.1650
1862 G A -0.4978
1863 N A -0.7977
1864 Y A 0.0000
1865 D A -0.7025
1866 L A 0.0456
1867 A A 0.0264
1868 Y A -0.6169
1869 Q A -1.6288
1870 G A -1.8157
1871 N A -1.4210
1872 N A -0.7782
1873 L A 0.0000
1874 T A 0.2539
1875 I A 0.0000
1876 T A -0.5518
1877 K A -1.2542
1878 A A 0.0000
1879 L A 0.2108
1880 L A 0.0000
1881 N A -0.7335
1882 V A 0.0000
1883 I A -0.6813
1884 A A 0.0000
1885 D A -1.2458
1886 G A -1.4290
1887 K A -1.1299
1888 T A -0.4683
1889 K A -1.0579
1890 V A -0.8066
1891 Y A 0.0000
1892 G A -2.4161
1893 D A -2.5323
1894 A A -1.6132
1895 D A -1.9314
1896 P A -1.0302
1897 S A -0.6600
1898 L A -0.6388
1899 T A -0.3424
1900 Y A -0.3932
1901 Q A -1.0481
1902 V A -0.2981
1903 S A -0.3815
1904 G A -0.0576
1905 L A -0.3144
1906 K A -1.6111
1907 N A -2.5372
1908 G A -1.4574
1909 D A -1.3532
1910 S A -0.8301
1911 A A -0.4586
1912 G A -0.6792
1913 S A -0.5930
1914 I A 0.0000
1915 L A 0.0000
1916 T A -0.0269
1917 G A -0.6618
1918 G A -1.0658
1919 L A 0.0000
1920 N A -2.6561
1921 R A -2.7128
1922 D A -2.5794
1923 A A -1.5519
1924 G A -1.4200
1925 E A -2.8694
1926 N A -2.0919
1927 V A -0.6614
1928 G A 0.1475
1929 V A 0.8941
1930 Y A -0.7164
1931 G A -1.6975
1932 I A 0.0000
1933 N A -3.0971
1934 Q A -1.7493
1935 G A -1.9550
1936 G A -1.0648
1937 L A 0.0000
1938 V A 1.3803
1939 L A 0.6073
1940 T A 0.1485
1941 S A -0.5001
1942 G A -1.0296
1943 N A -1.2191
1944 Y A 0.0000
1945 D A -1.1888
1946 L A 0.1559
1947 A A -0.2559
1948 Y A -0.3780
1949 Q A -1.6918
1950 G A -1.9375
1951 N A -2.2263
1952 D A -1.9960
1953 L A 0.0000
1954 T A -0.0147
1955 I A 0.0000
1956 T A -0.4330
1957 K A -1.1099
1958 A A 0.0000
1959 L A 0.2887
1960 L A 0.0000
1961 N A -0.7676
1962 V A 0.0000
1963 F A -0.0792
1964 A A 0.0000
1965 D A -0.4027
1966 A A -0.3469
1967 K A -0.7434
1968 S A -0.6991
1969 K A 0.0000
1970 Q A 0.0393
1971 V A 1.1560
1972 G A -0.4276
1973 T A -0.6287
1974 A A -0.8145
1975 D A -1.6987
1976 P A -0.6895
1977 A A -0.2598
1978 L A 0.0571
1979 T A 0.0282
1980 Y A -0.0792
1981 Q A -0.7090
1982 V A -0.2158
1983 S A -0.3256
1984 G A -0.0898
1985 L A -0.3504
1986 K A -1.5487
1987 N A -2.5501
1988 G A -1.4372
1989 D A -1.5558
1990 S A -1.1186
1991 A A -0.7887
1992 G A -1.1536
1993 Q A -1.5277
1994 V A 0.0000
1995 L A 0.0000
1996 A A -0.5477
1997 G A -0.9160
1998 G A -0.7224
1999 L A -0.3748
2000 G A -0.5451
2001 R A -0.6654
2002 V A -0.2421
2003 G A -0.9148
2004 G A -1.0524
2005 E A -1.7415
2006 A A 0.1348
2007 V A 1.4935
2008 G A 0.1668
2009 Q A -1.2095
2010 Y A -1.1798
2011 D A -1.6737
2012 I A 0.0000
2013 L A -0.1655
2014 Q A -0.6380
2015 G A -0.8409
2016 G A -0.9584
2017 L A 0.0000
2018 A A -0.0794
2019 L A 0.0097
2020 T A -0.2915
2021 S A -0.6004
2022 G A -0.9272
2023 N A -1.1178
2024 Y A 0.0000
2025 Q A -0.8948
2026 L A -0.1360
2027 N A -0.7536
2028 Y A -0.4898
2029 Q A -1.1565
2030 G A -0.9293
2031 N A -0.7974
2032 L A -0.7113
2033 L A 0.0000
2034 S A -0.2218
2035 I A 0.0000
2036 L A 1.5263
2037 P A 1.3006
2038 L A 1.8905
2039 P A 1.3796
2040 V A 1.8750
2041 T A 0.4774
2042 P A -0.5240
2043 G A -1.1955
2044 D A -1.4241
2045 L A 0.1145
2046 G A -0.2519
2047 Q A -0.2714
2048 L A 0.8566
2049 A A 0.8859
2050 A A 1.0704
2051 L A 1.1053
2052 S A -0.0022
2053 D A -1.2190
2054 L A -0.6269
2055 R A -1.9364
2056 E A -1.8102
2057 L A -0.6519
2058 Q A -1.7367
2059 K A -2.5943
2060 G A -2.6892
2061 R A -3.3041
2062 D A -3.2418
2063 P A -2.4325
2064 D A -2.3482
2065 T A -1.2471
2066 P A -1.2880
2067 G A -1.5848
2068 D A -1.6992
2069 A A 0.1210
2070 V A 1.6743
2071 Y A 0.9154
2072 R A -1.3484
2073 Q A -1.5176
2074 T A -0.7685
2075 L A -0.0684
2076 E A -1.6945
2077 N A -1.3370
2078 P A 0.1216
2079 F A 1.9021
2080 L A 1.1446
2081 E A -0.9317
2082 N A -1.2111
2083 P A -0.1370
2084 F A 1.7211
2085 L A 1.5645
2086 R A -0.2989
2087 A A 0.9939
2088 Y A 1.8388
2089 A A 1.0929
2090 L A 1.3435
2091 G A 0.6005
2092 M A 0.9685
2093 D A -0.2861
2094 V A 0.5440
2095 S A -0.5630
2096 D A -1.8237
2097 P A -1.2564
2098 N A -0.6171
2099 L A 1.5369
2100 L A 1.8839
2101 P A 0.9432
2102 A A 0.2265
2103 T A -0.0512
2104 A A -0.0227
2105 A A -0.2012
2106 G A -0.5587
2107 P A -0.8109
2108 A A -1.4164
2109 E A -2.7833
2110 D A -2.7666
2111 A A -1.2857
2112 S A -0.8796
2113 A A -1.3029
2114 K A -2.2390
2115 R A -1.7756
2116 V A -0.1281
2117 G A -0.2631
2118 Q A -0.1607
2119 F A 0.8495
2120 T A -0.4912
2121 D A -2.4121
2122 R A -2.5819
2123 P A -1.2394
2124 L A 0.1513
2125 R A -1.4778
2126 A A -1.5406
2127 E A -2.5492
2128 A A -1.8553
2129 E A -2.3861
2130 S A -1.3623
2131 G A -1.0718
2132 A A -0.2924
2133 G A -0.2168
2134 C A 0.1268
2135 S A -0.7666
2136 N A -1.9053
2137 Q A -1.7484
2138 S A -0.2209
2139 Y A 1.7833
2140 L A 1.8429
2141 A A 0.4253
2142 D A -0.5448
2143 Y A 0.9747
2144 W A 1.5451
2145 S A 1.4503
2146 C A 1.6043
2147 F A 1.2537
2148 N A -1.0644
2149 K A -1.7739
2150 P A -0.8787
2151 L A 0.9022
2152 N A 0.4242
2153 F A 1.6343
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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 -0.1885 6.6308 View CSV PDB
4.5 -0.234 6.6308 View CSV PDB
5.0 -0.288 6.6308 View CSV PDB
5.5 -0.344 6.6308 View CSV PDB
6.0 -0.395 6.6308 View CSV PDB
6.5 -0.4361 6.6308 View CSV PDB
7.0 -0.4665 6.6308 View CSV PDB
7.5 -0.489 6.6308 View CSV PDB
8.0 -0.5059 6.6308 View CSV PDB
8.5 -0.516 6.6308 View CSV PDB
9.0 -0.5168 6.6308 View CSV PDB