Project name: CdrAA4D [mutate: MA1A, VR2A]

Status: done

Started: 2025-03-25 02:32:58
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
Mutated residues MA1A,VR2A
Energy difference between WT (input) and mutated protein (by FoldX) -0.130666 kcal/mol
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 globular. Max score is recommended for pH analysis.  (00:00:26)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:26)
[INFO]       FoldX:    Building mutant model                                                       (00:08:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:08:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/22b77021e564904/tmp/folded.pdb                (00:08:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:38:24)
Show buried residues

Minimal score value
-3.4583
Maximal score value
3.4481
Average score
-0.6293
Total score value
-1354.8783

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 A A -1.3208 mutated: MA1A
2 R A -3.0188 mutated: VR2A
3 R A -3.4111
4 P A -2.7507
5 D A -2.9653
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 0.4920
41 M A 0.8268
42 A A 0.1202
43 A A 0.0000
44 P A 0.0000
45 T A -0.7724
46 G A -1.3828
47 A A -1.0444
48 Q A -1.4977
49 F A -0.8473
50 N A -1.3995
51 P A -1.6326
52 N A -1.9451
53 E A -1.8374
54 I A 0.0000
55 K A -2.2381
56 I A -0.9458
57 S A -1.2851
58 Q A -2.0648
59 Q A -2.4161
60 G A -2.1747
61 K A -2.8435
62 T A -2.3596
63 T A 0.0000
64 L A -1.5413
65 I A 0.0000
66 D A -1.8959
67 Q A 0.0000
68 S A -1.5433
69 T A -1.3486
70 Q A -1.5938
71 R A -1.7156
72 A A 0.0000
73 I A 0.0000
74 I A 0.0000
75 N A -1.0265
76 W A 0.0000
77 K A -2.4205
78 G A -1.3222
79 F A 0.0000
80 D A -0.2852
81 V A 0.0000
82 S A -0.8654
83 A A -1.3632
84 D A -2.3932
85 E A 0.0000
86 A A -2.1813
87 V A 0.0000
88 R A -1.8387
89 F A 0.0000
90 N A -1.3881
91 Q A 0.0000
92 P A -0.6621
93 G A 0.2234
94 V A 1.4096
95 T A 0.3141
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 -1.1170
104 A A -1.3194
105 G A -1.6872
106 Q A -1.9228
107 E A -1.2682
108 S A 0.0000
109 V A 0.3752
110 I A 0.0000
111 A A -0.9972
112 G A 0.0000
113 R A -2.7552
114 I A 0.0000
115 S A -1.7887
116 A A -0.7419
117 P A -0.1646
118 G A 0.0000
119 Q A 0.0725
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 -1.2317
126 N A -1.6407
127 G A 0.0000
128 V A 0.0000
129 V A -0.0159
130 F A 0.0000
131 S A -0.7793
132 G A -1.2513
133 S A -1.3868
134 A A 0.0000
135 K A -2.4730
136 V A 0.0000
137 D A -2.6207
138 V A 0.0000
139 G A 0.0000
140 S A -0.5684
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 -1.2168
148 I A 0.0000
149 S A -2.2509
150 D A -2.7797
151 E A -3.3899
152 H A -2.7493
153 F A 0.0000
154 R A -2.9054
155 Q A -2.6187
156 G A -1.9473
157 K A -2.0178
158 L A -0.9032
159 I A -0.8570
160 F A 0.0000
161 D A -2.5426
162 Q A -2.3259
163 P A -1.6766
164 G A -1.2236
165 N A -1.1578
166 P A -1.5640
167 D A -2.0305
168 A A 0.0000
169 R A -1.5884
170 I A 0.0000
171 V A -0.4059
172 N A 0.0000
173 D A -1.5034
174 G A 0.0000
175 S A -1.2346
176 I A 0.0000
177 S A -1.5424
178 V A 0.0000
179 A A -1.8158
180 E A -3.2160
181 K A -2.8527
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 -0.6487
193 N A 0.0000
194 N A -1.7326
195 G A -0.9018
196 V A -0.0917
197 I A 0.0000
198 N A -1.4286
199 A A 0.0000
200 R A -3.1106
201 L A -2.5291
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 -1.2457
211 A A 0.0000
212 A A 0.0000
213 T A -0.5326
214 I A 0.0000
215 D A -0.3332
216 L A 0.6174
217 Y A 0.4501
218 G A -0.7155
219 D A -1.4183
220 G A -0.6236
221 L A 0.7027
222 V A 0.0000
223 S A 0.2838
224 I A 0.0000
225 A A -0.1341
226 V A -0.3484
227 T A -0.8221
228 D A -1.6869
229 P A -0.8479
230 V A 0.0000
231 T A -1.5011
232 R A -2.5838
233 K A -3.2018
234 P A 0.0000
235 Q A -3.0129
236 D A -3.0452
237 A A -2.3553
238 Q A -2.4132
239 A A 0.0000
240 L A 0.0000
241 V A 0.0000
242 S A -0.6787
243 N A 0.0000
244 G A -0.9881
245 G A -0.7151
246 A A -0.1311
247 I A 0.0000
248 Q A -1.0347
249 A A 0.0000
250 D A -1.7999
251 G A 0.0000
252 G A 0.0000
253 S A -0.7758
254 V A 0.0000
255 L A 0.2324
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 -0.9721
262 S A -1.1608
263 R A -2.5093
264 V A -2.0291
265 V A 0.0000
266 D A -2.5994
267 N A -1.8440
268 A A 0.0000
269 V A 0.0000
270 N A -0.8281
271 L A 0.0000
272 S A -0.6014
273 G A 0.0000
274 V A 0.2473
275 I A 0.0000
276 L A -0.6449
277 A A 0.0000
278 R A -2.2165
279 G A -2.3405
280 T A -1.7313
281 E A -1.9679
282 V A -0.1080
283 R A -1.7553
284 E A -2.7580
285 G A 0.0000
286 S A -1.1889
287 V A 0.0000
288 A A -0.0636
289 L A 0.0000
290 V A -0.0776
291 S A 0.0000
292 K A -1.8616
293 S A -1.3185
294 G A 0.0000
295 D A 0.0000
296 I A 0.0000
297 Q A -0.7198
298 I A 0.0000
299 A A -0.3407
300 G A 0.0000
301 K A -0.4796
302 I A 0.0000
303 D A 0.0000
304 V A 0.0000
305 S A -1.6233
306 G A -2.1376
307 P A -1.9671
308 K A -2.7840
309 N A -2.7299
310 G A 0.0000
311 G A 0.0000
312 D A -1.8876
313 V A 0.0000
314 L A -0.2299
315 V A 0.0000
316 S A 0.0000
317 G A 0.0000
318 Q A -1.8452
319 Q A -1.8178
320 V A 0.0000
321 A A -0.4202
322 L A 0.0000
323 A A -0.5745
324 S A -0.9887
325 T A -0.6682
326 A A 0.0000
327 S A -0.5646
328 I A 0.0000
329 D A -0.9184
330 A A 0.0000
331 R A -1.6742
332 G A 0.0000
333 T A -1.8114
334 A A -2.0250
335 Q A -2.3134
336 G A 0.0000
337 G A 0.0000
338 S A -0.8446
339 V A 0.0000
340 R A -0.6112
341 I A 0.0000
342 G A 0.0000
343 G A 0.0000
344 D A -1.1982
345 F A -0.1580
346 Q A -0.9616
347 G A 0.0000
348 R A -2.5345
349 G A -2.3099
350 E A -2.5349
351 L A -1.6997
352 P A -1.9008
353 R A -2.5898
354 A A 0.0000
355 K A -2.7597
356 N A -2.1366
357 A A 0.0000
358 T A -0.7734
359 L A 0.0000
360 A A -1.2846
361 K A -2.4265
362 G A -1.5902
363 A A 0.0000
364 S A -0.9390
365 I A 0.0000
366 D A -0.7362
367 V A 0.0000
368 S A 0.0000
369 A A 0.0000
370 T A -1.4181
371 G A -1.7380
372 K A -2.5308
373 G A -2.2373
374 N A -2.2539
375 G A -1.4868
376 G A -0.8913
377 L A 0.0391
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 -1.9252
384 G A -1.6847
385 N A -1.7443
386 T A 0.0000
387 R A -1.1639
388 M A 0.0000
389 D A 0.0000
390 G A 0.0000
391 R A -1.2742
392 I A 0.0000
393 L A -0.3342
394 A A 0.0000
395 R A -1.3277
396 G A 0.0000
397 G A 0.0000
398 A A -0.8210
399 Q A -1.3525
400 G A -1.2025
401 G A -1.7572
402 N A -1.8510
403 G A -1.1256
404 G A -0.6819
405 L A 0.2516
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 -1.8631
412 V A -0.6521
413 N A -0.9752
414 L A 0.0000
415 S A -1.0745
416 I A 0.0000
417 A A -1.4027
418 D A -2.1460
419 S A -1.5290
420 A A 0.0000
421 Y A -0.5919
422 V A 0.0000
423 S A 0.0000
424 V A 0.0000
425 A A -0.5015
426 A A 0.0000
427 P A -0.2379
428 Y A 0.3585
429 G A -0.8645
430 N A -1.3294
431 G A 0.0000
432 G A 0.0000
433 T A -0.1179
434 W A 0.0000
435 L A 0.1441
436 L A 0.0000
437 D A -0.6566
438 P A 0.0000
439 T A -1.5906
440 T A -2.0134
441 L A 0.0000
442 R A -1.4807
443 I A 0.0000
444 V A -0.4293
445 A A -0.5095
446 S A -0.6875
447 G A -0.8980
448 G A -0.9671
449 T A -0.7310
450 S A -0.3616
451 G A -0.3093
452 S A -0.1032
453 V A 0.8831
454 G A -0.1761
455 G A -0.6539
456 A A -0.7763
457 N A -1.6905
458 G A -1.2573
459 A A -0.8220
460 S A -0.7954
461 G A -0.7739
462 D A -1.8998
463 A A 0.0000
464 T A -0.9043
465 V A 0.0000
466 N A 0.0000
467 A A 0.0000
468 S A -0.5272
469 V A 0.0000
470 V A 0.0000
471 T A -0.0856
472 G A -0.1945
473 A A 0.0000
474 L A 0.0000
475 A A -0.4510
476 G A 0.0000
477 G A 0.0000
478 K A -0.3849
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 -1.5542
485 D A -2.7494
486 R A -2.9880
487 L A 0.0000
488 S A -0.9392
489 V A 0.0000
490 E A -1.0635
491 A A 0.0000
492 P A -0.3266
493 L A 0.0000
494 I A 0.1894
495 T A -0.4667
496 S A -1.1098
497 N A -1.8653
498 L A 0.0000
499 G A -1.4397
500 G A -1.1572
501 A A -0.5239
502 S A -0.5039
503 R A -0.8814
504 G A 0.0000
505 L A 0.0000
506 E A 0.0000
507 L A 0.0000
508 I A -0.3278
509 A A 0.0000
510 T A -0.8668
511 G A -1.1145
512 P A -0.6677
513 A A -0.8875
514 G A 0.0000
515 A A -1.4526
516 V A 0.0000
517 D A 0.0000
518 I A 0.0000
519 S A -0.5898
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 -1.2556
526 N A -1.7576
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 -0.8541
535 G A 0.0000
536 N A -1.2011
537 I A 0.0000
538 N A -0.6476
539 F A 0.0000
540 L A -0.3238
541 S A -0.7882
542 G A -1.0930
543 G A -0.9384
544 T A -0.8558
545 P A -0.8449
546 Q A -1.3610
547 T A -1.0508
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 -0.7981
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 -0.3218
562 T A 0.0000
563 S A -0.3823
564 T A -0.3307
565 A A -0.4343
566 G A 0.0000
567 K A -1.3027
568 I A 0.0000
569 S A -0.8504
570 Q A -0.7467
571 Q A -0.9923
572 A A -0.6177
573 G A -0.7548
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 -0.4873
580 N A -0.3547
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 -0.8100
588 I A 0.0000
589 D A -1.2542
590 L A 0.0000
591 A A -0.7236
592 S A -0.4573
593 W A -0.3763
594 D A -0.5115
595 N A 0.0000
596 Y A 0.0000
597 A A 0.0000
598 G A -0.7489
599 N A -0.6830
600 L A 0.0000
601 A A 0.0000
602 L A 0.0000
603 Q A -0.4531
604 T A -0.5911
605 F A 0.0000
606 N A -0.7854
607 G A -0.6385
608 T A -0.8331
609 L A 0.0000
610 K A -1.3909
611 Y A 0.0000
612 R A -0.8565
613 Q A 0.0000
614 S A 0.0000
615 N A 0.0000
616 A A -0.7694
617 T A -0.4385
618 G A -0.3842
619 V A 0.0437
620 T A -0.0482
621 T A 0.0000
622 S A -0.4023
623 G A -0.4069
624 T A 0.1444
625 V A 0.0000
626 F A 1.6679
627 D A 0.0000
628 P A 0.4237
629 F A 0.4261
630 I A 0.3530
631 N A -0.6597
632 Q A 0.0000
633 S A 0.4244
634 M A 0.0000
635 T A 0.0316
636 G A 0.0000
637 T A -0.5187
638 A A -0.5905
639 Q A -1.2358
640 N A -0.8818
641 I A -0.4484
642 V A -0.5048
643 S A -0.4937
644 S A -0.5470
645 V A -0.9594
646 G A 0.0000
647 T A -0.4013
648 R A -0.4591
649 I A 0.3037
650 L A 0.0000
651 E A -1.5952
652 A A 0.0000
653 N A -1.3570
654 S A -0.4040
655 V A 1.0304
656 G A 0.1320
657 T A -0.0838
658 T A -0.2542
659 G A 0.0000
660 N A -1.6098
661 Y A -0.9309
662 T A -1.1957
663 L A 0.0000
664 T A -1.8013
665 A A 0.0000
666 D A -2.6234
667 G A -2.0896
668 N A -2.6814
669 S A -2.2485
670 E A -2.5995
671 F A 0.0000
672 D A -1.4271
673 R A -0.8902
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 -0.1644
680 P A -0.4662
681 Y A 0.0000
682 R A -2.3081
683 R A -1.8444
684 V A -0.6969
685 S A -0.4460
686 G A -0.4945
687 S A -0.4885
688 A A -0.1440
689 S A -0.1293
690 F A -0.0961
691 P A -0.3814
692 T A -0.9407
693 N A -0.9192
694 D A -0.3797
695 S A 0.0000
696 S A 0.0000
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1497 Q A -0.8180
1498 V A 0.0237
1499 S A -0.1741
1500 G A -0.2213
1501 L A -0.6841
1502 K A -1.6811
1503 N A -2.1485
1504 G A -1.7899
1505 D A -2.0294
1506 T A -1.0334
1507 A A -0.7898
1508 G A -1.0290
1509 A A -0.8644
1510 V A 0.0000
1511 L A 0.0000
1512 N A -2.0027
1513 G A -1.4501
1514 G A -1.4450
1515 S A -0.9847
1516 L A -0.9264
1517 S A -0.9063
1518 R A -0.4274
1519 V A 1.3703
1520 A A 0.5344
1521 G A -0.6010
1522 E A -2.5712
1523 N A -1.9136
1524 V A -0.5718
1525 G A 0.0749
1526 V A 1.4557
1527 Y A 0.7553
1528 G A -0.1440
1529 I A 0.0000
1530 N A -1.9446
1531 Q A -1.5348
1532 G A -1.9159
1533 D A -2.4908
1534 L A 0.0000
1535 A A -0.7840
1536 L A -0.9244
1537 N A -1.6366
1538 S A -1.3401
1539 G A -1.6309
1540 N A -2.1803
1541 Y A 0.0000
1542 D A -1.8539
1543 L A -0.0538
1544 S A 0.2303
1545 Y A 0.5324
1546 Q A -1.1193
1547 G A -1.4625
1548 N A -1.1433
1549 N A -0.3577
1550 L A 0.0000
1551 T A 0.0180
1552 I A 0.0000
1553 T A -0.2493
1554 K A -0.7883
1555 A A 0.0000
1556 L A 0.6993
1557 L A 0.0000
1558 N A -0.2450
1559 V A 0.0000
1560 I A -0.5895
1561 A A 0.0000
1562 D A -0.8478
1563 A A -0.5393
1564 K A -0.8641
1565 T A -0.4771
1566 K A 0.0000
1567 V A -0.4192
1568 Y A 0.0000
1569 G A -2.0351
1570 D A -2.2344
1571 A A -1.3809
1572 D A -1.6189
1573 P A -0.9296
1574 S A -0.3365
1575 L A 0.0373
1576 T A 0.0192
1577 Y A -0.2504
1578 Q A -0.8510
1579 V A 0.0708
1580 S A -0.0837
1581 G A 0.0122
1582 L A -0.1640
1583 K A -1.3083
1584 N A -1.9603
1585 G A -1.4858
1586 D A -1.4350
1587 T A -0.6775
1588 A A -0.4818
1589 G A -0.6217
1590 A A -0.2042
1591 V A 0.0000
1592 L A 0.0000
1593 N A -0.9301
1594 G A -1.0439
1595 G A -0.9737
1596 G A -0.6905
1597 L A -0.0696
1598 V A 0.9615
1599 R A 0.4384
1600 V A 0.8521
1601 S A 0.1903
1602 G A -0.7811
1603 E A -1.9387
1604 N A -1.9984
1605 V A -0.8785
1606 G A -1.1949
1607 N A -1.4821
1608 Y A -0.7628
1609 A A -0.4145
1610 I A 0.0000
1611 Q A -0.9793
1612 Q A -0.9808
1613 G A -0.5261
1614 G A -0.9738
1615 L A 0.0000
1616 G A -0.3220
1617 L A 0.4087
1618 V A 1.3424
1619 S A 0.2316
1620 G A -0.5281
1621 N A -0.6220
1622 Y A 0.0000
1623 D A -1.0146
1624 L A -0.2415
1625 A A -0.1214
1626 Y A -0.6166
1627 Q A -1.5237
1628 G A -1.3662
1629 N A -1.4984
1630 N A -1.2426
1631 L A 0.0000
1632 T A -0.8020
1633 I A 0.0000
1634 T A -1.0519
1635 K A -1.2538
1636 A A 0.0000
1637 L A 0.8081
1638 L A 0.0000
1639 N A -0.2111
1640 V A 0.0000
1641 I A -0.7162
1642 A A 0.0000
1643 D A -0.8849
1644 A A -0.6650
1645 K A -0.6425
1646 T A -0.1569
1647 K A 0.0000
1648 V A -0.4753
1649 Y A 0.0000
1650 G A -2.2364
1651 D A -2.1088
1652 A A -1.3700
1653 D A -1.7211
1654 P A -0.9222
1655 S A -0.6061
1656 L A -0.5724
1657 T A -0.2248
1658 Y A -0.3009
1659 Q A -0.9645
1660 V A -0.1633
1661 S A -0.2080
1662 G A 0.0339
1663 L A -0.2767
1664 K A -1.5535
1665 N A -2.2863
1666 G A -1.3676
1667 D A -1.2964
1668 S A -0.8286
1669 A A -0.4700
1670 G A -0.8347
1671 S A -0.7975
1672 I A 0.0000
1673 L A 0.0000
1674 T A -0.9375
1675 G A -1.4216
1676 G A -1.4063
1677 L A -1.6614
1678 N A -2.3982
1679 R A -1.7111
1680 A A -0.7570
1681 A A -0.6996
1682 G A -1.0227
1683 E A -2.6298
1684 N A -2.1112
1685 V A -0.6763
1686 G A 0.0092
1687 V A 1.1346
1688 Y A -0.0219
1689 G A -0.9541
1690 I A 0.0000
1691 N A -2.7445
1692 Q A -2.2343
1693 G A -2.4135
1694 D A -2.3979
1695 L A 0.0000
1696 A A -0.8044
1697 L A -0.7315
1698 N A -1.3730
1699 S A -1.2203
1700 G A -1.2622
1701 N A -1.2385
1702 Y A 0.0000
1703 D A -0.6991
1704 L A 0.2156
1705 S A -0.0999
1706 Y A -0.5739
1707 Q A -1.6991
1708 G A -1.9461
1709 N A -1.4928
1710 N A -1.0484
1711 L A 0.0000
1712 T A 0.2184
1713 I A 0.0000
1714 T A -0.3851
1715 K A -1.2478
1716 A A 0.0000
1717 L A 0.5828
1718 L A 0.0000
1719 N A -0.2540
1720 V A 0.0000
1721 I A -0.5260
1722 A A 0.0000
1723 D A -0.8655
1724 A A -0.6090
1725 K A -0.9470
1726 T A -0.5673
1727 K A 0.0000
1728 V A -0.5867
1729 Y A 0.0000
1730 G A -2.2577
1731 D A -2.4319
1732 A A -1.5344
1733 D A -1.8276
1734 P A -0.9954
1735 S A -0.3417
1736 L A -0.0042
1737 T A 0.0342
1738 Y A -0.2937
1739 Q A -0.8989
1740 V A -0.1625
1741 S A -0.2365
1742 G A 0.0038
1743 L A -0.3519
1744 K A -1.5528
1745 N A -2.5751
1746 G A -1.4629
1747 D A -1.3267
1748 T A -0.6854
1749 A A -0.5795
1750 G A -0.6174
1751 A A -0.1766
1752 V A 0.0000
1753 L A 0.0000
1754 N A -0.9495
1755 G A -1.0641
1756 G A -0.9877
1757 G A -0.6925
1758 L A -0.0564
1759 V A 1.0627
1760 R A 0.4856
1761 V A 0.9500
1762 S A 0.1759
1763 G A -0.9646
1764 E A -2.3600
1765 N A -2.1767
1766 V A -0.9564
1767 G A -1.2613
1768 N A -1.5828
1769 Y A -0.8484
1770 A A -0.4710
1771 I A 0.0000
1772 Q A -1.1204
1773 Q A -1.0844
1774 G A -0.7447
1775 G A -1.0591
1776 L A 0.0000
1777 G A -0.3235
1778 L A 0.4620
1779 V A 1.3645
1780 S A 0.0344
1781 G A -0.6842
1782 N A -1.0456
1783 Y A 0.0000
1784 D A -1.4182
1785 L A -0.1698
1786 A A -0.0745
1787 Y A -0.5632
1788 Q A -1.3517
1789 G A -1.3819
1790 N A -1.6058
1791 N A -1.4248
1792 L A 0.0000
1793 T A -1.0387
1794 I A 0.0000
1795 T A -0.5249
1796 K A -0.8599
1797 A A 0.0000
1798 L A 0.8887
1799 L A 0.0000
1800 N A -0.1241
1801 V A 0.0000
1802 I A -0.5189
1803 A A 0.0000
1804 D A -0.8665
1805 A A -0.6449
1806 K A -0.6570
1807 T A -0.1893
1808 K A 0.0000
1809 V A -0.6557
1810 Y A 0.0000
1811 G A -2.3452
1812 D A -2.4572
1813 A A -1.5555
1814 D A -1.8600
1815 P A -0.9990
1816 S A -0.5287
1817 L A -0.4314
1818 T A -0.1270
1819 Y A -0.2825
1820 Q A -0.9292
1821 V A -0.0623
1822 S A -0.1134
1823 G A 0.1501
1824 L A -0.2431
1825 K A -1.6098
1826 N A -2.5216
1827 G A -1.4841
1828 D A -1.3351
1829 T A -0.6674
1830 A A -0.4952
1831 G A -0.6060
1832 A A -0.1705
1833 V A 0.0000
1834 L A 0.0000
1835 N A -0.8768
1836 G A -1.0009
1837 G A -1.0789
1838 S A -0.9657
1839 L A 0.0000
1840 S A -0.7669
1841 R A -0.3276
1842 V A 1.3357
1843 A A 0.3549
1844 G A -0.4131
1845 E A -2.0905
1846 N A -1.8690
1847 V A -0.4367
1848 G A 0.1582
1849 V A 1.4565
1850 Y A 0.6501
1851 G A -0.1595
1852 I A 0.0000
1853 N A -1.9381
1854 Q A -1.6686
1855 G A -1.4490
1856 G A -1.3266
1857 L A 0.0000
1858 G A -0.2262
1859 L A 0.5699
1860 V A 1.3705
1861 S A 0.1569
1862 G A -0.5054
1863 N A -0.8011
1864 Y A 0.0000
1865 D A -0.7649
1866 L A 0.0137
1867 A A 0.0144
1868 Y A -0.6137
1869 Q A -1.6152
1870 G A -1.8056
1871 N A -1.4122
1872 N A -0.7748
1873 L A 0.0000
1874 T A 0.2433
1875 I A 0.0000
1876 T A -0.5529
1877 K A -1.2248
1878 A A 0.0000
1879 L A 0.4397
1880 L A 0.0000
1881 N A -0.2836
1882 V A 0.0000
1883 I A -0.4935
1884 A A 0.0000
1885 D A -1.1989
1886 G A -1.3764
1887 K A -1.0647
1888 T A -0.4310
1889 K A -1.0543
1890 V A -0.8081
1891 Y A 0.0000
1892 G A -2.4187
1893 D A -2.5349
1894 A A -1.6140
1895 D A -1.9290
1896 P A -1.0263
1897 S A -0.6564
1898 L A -0.6341
1899 T A -0.3351
1900 Y A -0.3720
1901 Q A -0.9507
1902 V A -0.1875
1903 S A -0.2409
1904 G A 0.0590
1905 L A -0.2522
1906 K A -1.6014
1907 N A -2.5597
1908 G A -1.4597
1909 D A -1.3596
1910 S A -0.8311
1911 A A -0.4615
1912 G A -0.6793
1913 S A -0.5935
1914 I A 0.0000
1915 L A 0.0000
1916 T A -0.0194
1917 G A -0.6536
1918 G A -1.0575
1919 L A 0.0000
1920 N A -2.6531
1921 R A -2.7018
1922 D A -2.5598
1923 A A -1.5527
1924 G A -1.4281
1925 E A -2.8810
1926 N A -2.1097
1927 V A -0.6989
1928 G A 0.1223
1929 V A 0.9237
1930 Y A -0.6732
1931 G A -1.6596
1932 I A 0.0000
1933 N A -3.0763
1934 Q A -1.7282
1935 G A -1.9435
1936 G A -1.0549
1937 L A 0.0000
1938 V A 1.3969
1939 L A 0.6236
1940 T A 0.1529
1941 S A -0.4941
1942 G A -1.0243
1943 N A -1.2140
1944 Y A 0.0000
1945 D A -1.0477
1946 L A 0.3018
1947 A A -0.0299
1948 Y A -0.1932
1949 Q A -1.4208
1950 G A -1.9031
1951 N A -2.1552
1952 D A -1.8553
1953 L A 0.0000
1954 T A 0.0243
1955 I A 0.0000
1956 T A -0.4324
1957 K A -1.1121
1958 A A 0.0000
1959 L A 0.3415
1960 L A 0.0000
1961 N A -0.3347
1962 V A 0.0000
1963 F A -0.1118
1964 A A 0.0000
1965 D A -0.5446
1966 A A -0.4880
1967 K A -0.8018
1968 S A -0.7010
1969 K A 0.0000
1970 Q A 0.0427
1971 V A 1.1631
1972 G A -0.4241
1973 T A -0.6266
1974 A A -0.8135
1975 D A -1.6978
1976 P A -0.6886
1977 A A -0.2636
1978 L A 0.0501
1979 T A -0.0094
1980 Y A -0.1543
1981 Q A -0.7085
1982 V A -0.1136
1983 S A -0.1668
1984 G A 0.0171
1985 L A -0.2900
1986 K A -1.5539
1987 N A -2.5527
1988 G A -1.4378
1989 D A -1.5550
1990 S A -1.1178
1991 A A -0.7833
1992 G A -1.1529
1993 Q A -1.5270
1994 V A 0.0000
1995 L A 0.0000
1996 A A -0.5483
1997 G A -0.9160
1998 G A -0.7211
1999 L A -0.3719
2000 G A -0.5387
2001 R A -0.6876
2002 V A -0.2212
2003 G A -0.9063
2004 G A -1.0524
2005 E A -1.7435
2006 A A 0.1348
2007 V A 1.4936
2008 G A 0.1650
2009 Q A -1.2165
2010 Y A -1.2294
2011 D A -1.7675
2012 I A 0.0000
2013 L A -0.1780
2014 Q A -0.6398
2015 G A -0.8389
2016 G A -0.9577
2017 L A 0.0000
2018 A A -0.0798
2019 L A -0.0095
2020 T A -0.2924
2021 S A -0.6134
2022 G A -0.9438
2023 N A -1.1413
2024 Y A 0.0000
2025 Q A -0.9228
2026 L A -0.0516
2027 N A -0.5234
2028 Y A -0.2663
2029 Q A -0.9376
2030 G A -0.9966
2031 N A -1.0865
2032 L A -0.8682
2033 L A 0.0000
2034 S A -0.2271
2035 I A 0.0000
2036 L A 1.5281
2037 P A 1.3024
2038 L A 1.8916
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 -2.4115
2122 R A -2.5807
2123 P A -1.2372
2124 L A 0.1524
2125 R A -1.4774
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 -0.1932 6.6308 View CSV PDB
4.5 -0.2388 6.6308 View CSV PDB
5.0 -0.293 6.6308 View CSV PDB
5.5 -0.349 6.6308 View CSV PDB
6.0 -0.4001 6.6308 View CSV PDB
6.5 -0.4412 6.6308 View CSV PDB
7.0 -0.4715 6.6308 View CSV PDB
7.5 -0.4939 6.6308 View CSV PDB
8.0 -0.5106 6.6308 View CSV PDB
8.5 -0.5206 6.6308 View CSV PDB
9.0 -0.5214 6.6308 View CSV PDB