Project name: Q1039X

Status: done

Started: 2026-07-14 14:10:09
Chain sequence(s) A: KEQFRETDVAKKISHICFGMKSPEEMRQQAHIQVVSKNLYSQDNQHAPLLYGVLDHRMGTSEKDRPCETCGKNLADCLGHYGYIDLELPCFHVGYFRAVIGILQMICKTCCHIMLSQEEKKQFLDYLKRPGLTYLQKRGLKKKISDKCRKKNICHHCGAFNGTVKKCGLLKIIHEKYKTNKKVVDPIVSNFLQSFETAIEHNKEVEPLLGRAQENLNPLVVLNLFKRIPAEDVPLLLMNPEAGKPSDLILTRLLVPPLCIRPSVVSDLKSGTNEDDLTMKLTEIIFLNDVIKKHRISGAKTQMIMEDWDFLQLQCALYINSELSGIPLNMAPKKWTRGFVQRLKGKQGRFRGNLSGKRVDFSGRTVISPDPNLRIDEVAVPVHVAKILTFPEKVNKANINFLRKLVQNGPEVHPGANFIQQRHTQMKRFLKYGNREKMAQELKYGDIVERHLIDGDVVLFNRQPSLHKLSIMAHLARVKPHRTFRFNECVCTPYNADFDGDEMNLHLPQTEEAKAEALVLMGTKANLVTPRNGEPLIAAIQDFLTGAYLLTLKDTFFDRAKACQIIASILVGKDEKIKVRLPPPTILKPVTLWTGKQIFSVILRPSDDNPVRANLRTKGKQYCGKGEDLCANDSYVTIQNSELMSGSMDKGTLGSGSKNNIFYILLRDWGQNEAADAMSRLARLAPVYLSNRGFSIGIGDVTPGQGLLKAKYELLNAGYKKCDEYIEALNTGKLQQQPGCTAEETLEALILKELSVIRDHAGSACLRELDKSNSPLTMALCGSKGSFINISQMIACVGQQAISGSRVPDGFENRSLPHFEKHSKLPAAKGFVANSFYSGLTPTEFFFHTMAGREGLVDTAVKTAETGYMQRRLVKSLEDLCSQYDLTVRSSTGDIIQFIYGGDGLDPAAMEGKDEPLEFKRVLDNIKAVFPCPSEPALSKNELILTTESIMKKSEFLCCQDSFLQEIKKFIKGVSEKIKKTRDKYGINDNGTTEPRVLYQLDRITPTQVEKFLETCRDKYMRAQMEPGSAVGALCAQ
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:07)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:07)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:20:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cbc2c1ef110dd05/tmp/folded.pdb                (00:20:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:37:44)
Show buried residues

Minimal score value
-4.2542
Maximal score value
2.6374
Average score
-0.9101
Total score value
-943.7505

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 K A -2.6177
2 E A -2.9652
3 Q A -2.0042
4 F A -0.6347
5 R A -2.3401
6 E A -2.5198
7 T A -1.7049
8 D A -1.5931
9 V A -0.0589
10 A A -0.8598
11 K A -1.7671
12 K A -1.4909
13 I A 0.7438
14 S A 0.1109
15 H A 0.6821
16 I A 2.6374
17 C A 2.3213
18 F A 2.4359
19 G A 0.2006
20 M A -0.6440
21 K A -2.4083
22 S A -2.0399
23 P A 0.0000
24 E A -3.6260
25 E A -3.5863
26 M A 0.0000
27 R A -3.9979
28 Q A -3.2520
29 Q A -2.4770
30 A A -1.8807
31 H A -1.8336
32 I A 0.0000
33 Q A -0.3245
34 V A 0.0000
35 V A 0.7889
36 S A -0.1508
37 K A -1.7026
38 N A -1.1708
39 L A -0.5053
40 Y A -0.9106
41 S A -1.6198
42 Q A -2.5976
43 D A -3.0748
44 N A -3.0501
45 Q A -2.8594
46 H A -2.5456
47 A A -1.2080
48 P A 0.0047
49 L A 0.9471
50 L A 2.0288
51 Y A 1.5545
52 G A 0.0000
53 V A 0.0000
54 L A 0.0000
55 D A 0.0000
56 H A 0.0000
57 R A -0.9251
58 M A 0.0000
59 G A 0.0000
60 T A 0.0000
61 S A -0.1630
62 E A -1.8205
63 K A -3.1657
64 D A -3.2031
65 R A -2.8758
66 P A -2.6694
67 C A 0.0000
68 E A -2.3109
69 T A -1.2746
70 C A -0.9260
71 G A -1.5905
72 K A -2.2703
73 N A -2.5838
74 L A -1.4034
75 A A -1.1038
76 D A -1.8151
77 C A 0.0000
78 L A 1.1670
79 G A 0.2657
80 H A -0.1380
81 Y A -0.7163
82 G A 0.0000
83 Y A 0.0000
84 I A 0.0000
85 D A -1.3237
86 L A 0.0000
87 E A -1.2302
88 L A 0.0000
89 P A 0.0297
90 C A 0.0000
91 F A 0.0000
92 H A -0.3081
93 V A -0.1583
94 G A -0.3546
95 Y A -0.3925
96 F A 0.0000
97 R A -2.1341
98 A A -0.8292
99 V A 0.0000
100 I A 0.0000
101 G A -1.2637
102 I A 0.0000
103 L A 0.0000
104 Q A -1.1500
105 M A 0.0000
106 I A 0.0000
107 C A 0.0000
108 K A -0.2904
109 T A -0.1810
110 C A -0.2520
111 C A 0.0000
112 H A -0.8346
113 I A 0.0000
114 M A 0.0000
115 L A 0.0000
116 S A -2.0101
117 Q A -2.7992
118 E A -3.3606
119 E A -2.7731
120 K A -2.5584
121 K A -3.6136
122 Q A -3.0951
123 F A 0.0000
124 L A -2.3186
125 D A -3.1187
126 Y A -1.8533
127 L A -1.9272
128 K A -2.9011
129 R A -2.9137
130 P A -1.6045
131 G A -1.0344
132 L A -0.4724
133 T A 0.2957
134 Y A 1.1217
135 L A 1.0418
136 Q A -0.7586
137 K A -1.3903
138 R A -2.5253
139 G A -2.2005
140 L A 0.0000
141 K A -3.2703
142 K A -3.6979
143 K A -3.2695
144 I A 0.0000
145 S A 0.0000
146 D A -2.9182
147 K A -2.6297
148 C A 0.0000
149 R A -3.4736
150 K A -3.1770
151 K A -2.1297
152 N A -1.3851
153 I A 0.4077
154 C A 0.0000
155 H A -0.9568
156 H A -0.5830
157 C A 0.1421
158 G A -0.1129
159 A A 0.3050
160 F A 0.5889
161 N A 0.0000
162 G A -1.1290
163 T A -1.2873
164 V A 0.0000
165 K A -1.8912
166 K A -2.1640
167 C A -0.7087
168 G A -0.5367
169 L A -0.1816
170 L A 0.0000
171 K A -0.9777
172 I A 0.0000
173 I A -1.0928
174 H A 0.0000
175 E A -1.3799
176 K A -0.8042
177 Y A -1.3733
178 K A -2.1070
179 T A -2.0595
180 N A -2.6814
181 K A -2.6610
182 K A -2.1640
183 V A 0.0378
184 V A -0.9988
185 D A -1.7789
186 P A -0.9583
187 I A -0.3567
188 V A 0.0000
189 S A -1.0795
190 N A -1.6115
191 F A -0.6639
192 L A -1.1228
193 Q A -1.8582
194 S A -1.2473
195 F A -1.3252
196 E A -2.6498
197 T A -1.8437
198 A A -2.0076
199 I A -2.7232
200 E A -3.1208
201 H A -2.7577
202 N A -2.9853
203 K A -3.5325
204 E A -3.1103
205 V A -2.5896
206 E A -2.7823
207 P A -1.6065
208 L A -1.0479
209 L A -0.9920
210 G A -1.4472
211 R A -2.0422
212 A A -1.1953
213 Q A -1.5445
214 E A -1.3326
215 N A -1.2350
216 L A 0.0000
217 N A -0.2262
218 P A 0.0000
219 L A 0.7603
220 V A 0.7101
221 V A 0.0000
222 L A -0.3148
223 N A -0.8971
224 L A 0.0000
225 F A 0.0000
226 K A -2.7408
227 R A -2.5235
228 I A 0.0000
229 P A -1.4406
230 A A -1.5471
231 E A -1.8195
232 D A 0.0000
233 V A 0.0000
234 P A -0.6870
235 L A 0.0000
236 L A 0.0000
237 L A 0.0000
238 M A -1.0293
239 N A -1.4837
240 P A -1.9015
241 E A -2.4399
242 A A -1.1445
243 G A 0.0000
244 K A -1.8430
245 P A 0.0000
246 S A -1.1972
247 D A -1.1159
248 L A 0.0000
249 I A 0.0000
250 L A 0.0000
251 T A -0.6413
252 R A -1.3628
253 L A 0.0000
254 L A -0.3291
255 V A 0.0000
256 P A 0.0000
257 P A 0.0000
258 L A 0.0000
259 C A 1.4399
260 I A 2.0922
261 R A 0.0000
262 P A 0.9631
263 S A 0.4841
264 V A 0.9728
265 V A 1.2421
266 S A -0.1961
267 D A -1.3491
268 L A -0.3075
269 K A -1.7884
270 S A -1.2410
271 G A -1.1949
272 T A -0.9053
273 N A -0.8984
274 E A -0.2517
275 D A 0.0000
276 D A -0.4838
277 L A 0.0000
278 T A 0.0000
279 M A -0.4609
280 K A 0.0000
281 L A 0.0000
282 T A -0.6661
283 E A -0.9173
284 I A 0.0000
285 I A 0.0000
286 F A -0.4088
287 L A 0.0000
288 N A -1.5860
289 D A -2.7604
290 V A -1.8003
291 I A 0.0000
292 K A -3.0373
293 K A -2.9763
294 H A -2.4105
295 R A -2.5485
296 I A -0.0648
297 S A -0.9805
298 G A -1.1154
299 A A -1.6936
300 K A -2.4082
301 T A -1.8871
302 Q A -1.9743
303 M A -1.7340
304 I A 0.0000
305 M A -1.0702
306 E A -1.9298
307 D A -1.3666
308 W A 0.0000
309 D A -0.8472
310 F A -0.4190
311 L A 0.0000
312 Q A 0.0000
313 L A 0.0000
314 Q A -0.2595
315 C A 0.0000
316 A A 0.0000
317 L A 0.0000
318 Y A 0.0522
319 I A 0.0000
320 N A -0.2264
321 S A -0.6561
322 E A -1.1712
323 L A -0.5274
324 S A -0.5395
325 G A -0.1916
326 I A 0.1140
327 P A 0.2512
328 L A 0.7006
329 N A -0.4786
330 M A -0.4143
331 A A -0.4061
332 P A -1.1852
333 K A -2.1806
334 K A -2.0561
335 W A -0.6783
336 T A 0.0000
337 R A -0.9940
338 G A 0.0000
339 F A 0.9284
340 V A 0.0054
341 Q A 0.0000
342 R A -1.4005
343 L A -1.5063
344 K A -2.5055
345 G A -2.8050
346 K A -3.6871
347 Q A -3.4534
348 G A 0.0000
349 R A -2.5362
350 F A -1.2908
351 R A -3.2443
352 G A -3.2326
353 N A -2.6255
354 L A -0.0720
355 S A -1.0662
356 G A -1.5719
357 K A -2.6443
358 R A -2.4038
359 V A -0.4164
360 D A -1.2164
361 F A 0.1524
362 S A -0.4694
363 G A -0.8442
364 R A -2.4435
365 T A 0.0000
366 V A -1.3039
367 I A 0.0000
368 S A -0.9924
369 P A -0.7054
370 D A 0.0000
371 P A -1.0986
372 N A -1.5622
373 L A 0.0000
374 R A -0.9088
375 I A 0.0000
376 D A 0.0000
377 E A -0.8048
378 V A 0.0000
379 A A 0.0000
380 V A 0.0000
381 P A 0.0000
382 V A -0.6535
383 H A -1.1789
384 V A -0.3471
385 A A 0.0000
386 K A 0.1790
387 I A 1.6410
388 L A 0.0000
389 T A 0.0000
390 F A 0.0000
391 P A -0.6838
392 E A -1.2365
393 K A -1.9654
394 V A 0.0000
395 N A -1.5021
396 K A -2.0471
397 A A -1.0245
398 N A -1.1637
399 I A -1.4554
400 N A -1.9401
401 F A -0.7589
402 L A 0.0000
403 R A -2.8493
404 K A -2.7088
405 L A 0.0000
406 V A 0.0000
407 Q A -2.4421
408 N A -1.5156
409 G A 0.0000
410 P A -0.4550
411 E A -1.3208
412 V A -0.3955
413 H A -0.2774
414 P A -0.7157
415 G A 0.0000
416 A A 0.0000
417 N A -0.2020
418 F A -0.3665
419 I A 0.0000
420 Q A -1.9843
421 Q A -2.7045
422 R A -2.4455
423 H A -2.0251
424 T A -1.7299
425 Q A -1.7027
426 M A -0.9992
427 K A -2.2140
428 R A -2.0034
429 F A -0.2721
430 L A 0.0000
431 K A -0.9677
432 Y A 0.1295
433 G A -1.2889
434 N A -2.4761
435 R A -2.8383
436 E A -3.6045
437 K A -3.8597
438 M A 0.0000
439 A A 0.0000
440 Q A -3.6689
441 E A -3.3605
442 L A 0.0000
443 K A -1.8199
444 Y A -0.4892
445 G A -1.1425
446 D A 0.0000
447 I A -1.1311
448 V A 0.0000
449 E A 0.0000
450 R A 0.0000
451 H A 0.0000
452 L A 0.0000
453 I A -0.6762
454 D A -1.8815
455 G A -1.0700
456 D A 0.0000
457 V A 0.0000
458 V A 0.0000
459 L A 0.2976
460 F A 0.0000
461 N A -0.9859
462 R A -1.5602
463 Q A -1.8475
464 P A -0.7421
465 S A -0.3312
466 L A 0.6022
467 H A -0.1209
468 K A -0.7917
469 L A 0.0000
470 S A 0.0000
471 I A 0.1395
472 M A 0.0000
473 A A 0.0000
474 H A 0.0000
475 L A -0.2677
476 A A 0.0000
477 R A -1.1386
478 V A -0.8902
479 K A -1.4136
480 P A -1.3897
481 H A -2.2551
482 R A -2.5619
483 T A -1.7834
484 F A 0.0000
485 R A -0.9766
486 F A 0.0000
487 N A 0.0000
488 E A -0.7958
489 C A 0.0000
490 V A 0.0000
491 C A -0.6988
492 T A -0.6244
493 P A 0.0000
494 Y A 0.0000
495 N A -1.5387
496 A A -2.0797
497 D A -2.8816
498 F A -2.1974
499 D A -2.7111
500 G A -1.9061
501 D A -2.1744
502 E A -2.7850
503 M A 0.0000
504 N A -1.5845
505 L A 0.0000
506 H A -0.4638
507 L A 0.0000
508 P A -1.1465
509 Q A -1.2371
510 T A -1.9168
511 E A -3.2822
512 E A -3.2178
513 A A -1.9675
514 K A -1.4005
515 A A -1.0858
516 E A -1.2034
517 A A 0.0000
518 L A 1.1491
519 V A 2.1434
520 L A 2.0289
521 M A 1.1834
522 G A 0.0000
523 T A 0.0000
524 K A -0.7736
525 A A 0.1909
526 N A 0.0000
527 L A 0.0000
528 V A -0.5051
529 T A 0.0000
530 P A -1.3489
531 R A -2.4071
532 N A -2.3689
533 G A 0.0000
534 E A -1.3081
535 P A 0.0000
536 L A -0.0369
537 I A 0.0000
538 A A 0.0000
539 A A 0.0000
540 I A -0.6247
541 Q A -1.3177
542 D A -0.9532
543 F A 0.0000
544 L A 0.0000
545 T A 0.0000
546 G A 0.0000
547 A A 0.0000
548 Y A 0.0668
549 L A 0.0000
550 L A 0.0000
551 T A 0.0000
552 L A -1.2244
553 K A -2.4862
554 D A -2.2642
555 T A -0.8415
556 F A -0.1635
557 F A 0.0000
558 D A -2.3922
559 R A -2.8963
560 A A -1.9440
561 K A -2.1469
562 A A 0.0000
563 C A -1.2297
564 Q A -1.6672
565 I A 0.0000
566 I A 0.0000
567 A A -0.4902
568 S A 0.0000
569 I A 0.0000
570 L A -1.0768
571 V A -1.1669
572 G A -2.0336
573 K A -2.6532
574 D A 0.0000
575 E A -3.0677
576 K A -3.0318
577 I A -2.1703
578 K A -2.3721
579 V A -1.0391
580 R A -0.7893
581 L A -0.3358
582 P A 0.0000
583 P A -0.1872
584 P A 0.1098
585 T A 0.6163
586 I A 1.0406
587 L A 1.1906
588 K A -0.6035
589 P A -0.1280
590 V A 0.6061
591 T A 0.1261
592 L A -0.1328
593 W A 0.0000
594 T A -0.4251
595 G A 0.0000
596 K A 0.0000
597 Q A -0.1484
598 I A 0.0000
599 F A 0.0000
600 S A 0.0000
601 V A 0.0000
602 I A 0.0000
603 L A 0.0000
604 R A -1.3468
605 P A 0.0000
606 S A -1.9222
607 D A -3.0359
608 D A -2.9688
609 N A -1.8852
610 P A -1.2135
611 V A 0.0000
612 R A -0.7712
613 A A 0.0000
614 N A 0.0000
615 L A 0.0000
616 R A -2.0284
617 T A -2.0008
618 K A -2.6819
619 G A 0.0000
620 K A -1.7455
621 Q A -1.2223
622 Y A -1.7849
623 C A -1.2179
624 G A -1.7102
625 K A -2.2973
626 G A 0.0000
627 E A -2.9879
628 D A -2.3428
629 L A -0.2943
630 C A -1.1797
631 A A -0.7967
632 N A -1.2137
633 D A -1.3858
634 S A 0.0000
635 Y A -1.8410
636 V A 0.0000
637 T A 0.0000
638 I A 0.0000
639 Q A -0.8789
640 N A -0.8000
641 S A 0.0000
642 E A -1.0641
643 L A 0.0000
644 M A 0.2646
645 S A -0.2798
646 G A 0.0000
647 S A 0.0000
648 M A 0.0000
649 D A 0.0000
650 K A -1.2694
651 G A -1.4470
652 T A 0.0000
653 L A 0.0000
654 G A 0.0000
655 S A -0.4769
656 G A -0.9255
657 S A -0.9408
658 K A -1.2283
659 N A -1.2859
660 N A 0.0000
661 I A 0.0000
662 F A 0.0000
663 Y A 0.0000
664 I A 0.0000
665 L A 0.0000
666 L A -0.7908
667 R A -0.7519
668 D A -0.6675
669 W A -0.6212
670 G A -1.1311
671 Q A -1.8608
672 N A -1.9770
673 E A -1.3800
674 A A 0.0000
675 A A 0.0000
676 D A 0.0000
677 A A 0.0000
678 M A 0.0000
679 S A -0.5419
680 R A 0.0000
681 L A 0.0000
682 A A 0.0000
683 R A -0.7921
684 L A 0.0000
685 A A 0.0000
686 P A -0.5812
687 V A -0.5986
688 Y A 0.0000
689 L A -0.8819
690 S A -1.1876
691 N A -2.1042
692 R A -2.1765
693 G A -1.2577
694 F A -0.0787
695 S A 0.5755
696 I A 1.6796
697 G A 1.2209
698 I A 2.0153
699 G A 0.4167
700 D A 0.3335
701 V A 1.0370
702 T A 0.3498
703 P A -0.1779
704 G A -1.5964
705 Q A -1.8583
706 G A -1.7742
707 L A 0.0000
708 L A -0.8750
709 K A -1.8640
710 A A -1.3152
711 K A 0.0000
712 Y A -0.1522
713 E A -1.7112
714 L A -1.2343
715 L A -0.6282
716 N A -1.8267
717 A A -1.4456
718 G A 0.0000
719 Y A -1.9074
720 K A -3.2276
721 K A -3.3417
722 C A 0.0000
723 D A -3.2425
724 E A -3.7598
725 Y A -2.6799
726 I A -2.7909
727 E A -3.4220
728 A A -2.5997
729 L A -2.7633
730 N A -2.5691
731 T A -1.5892
732 G A -1.8843
733 K A -2.6874
734 L A 0.0000
735 Q A -2.3738
736 Q A -2.9999
737 Q A -2.2246
738 P A -1.1845
739 G A -0.9993
740 C A -1.2614
741 T A -1.6962
742 A A -2.7250
743 E A -3.2097
744 E A -3.1439
745 T A 0.0000
746 L A 0.0000
747 E A -1.9725
748 A A -1.5004
749 L A -1.4212
750 I A 0.0000
751 L A -0.6607
752 K A -1.6525
753 E A -1.2524
754 L A 0.0000
755 S A -1.1635
756 V A -0.9169
757 I A 0.0000
758 R A -1.4250
759 D A -1.8560
760 H A -1.6918
761 A A 0.0000
762 G A 0.0000
763 S A -1.1464
764 A A -1.6680
765 C A 0.0000
766 L A -0.8958
767 R A -2.7221
768 E A -2.6790
769 L A -2.1654
770 D A -3.1227
771 K A -2.8614
772 S A -1.3350
773 N A 0.0000
774 S A -0.0385
775 P A -0.0387
776 L A -0.4070
777 T A 0.0000
778 M A 0.0000
779 A A 0.0000
780 L A -0.3273
781 C A 0.0000
782 G A 0.0000
783 S A 0.0000
784 K A -2.3009
785 G A -1.1474
786 S A -0.0340
787 F A 1.2231
788 I A 1.3540
789 N A -0.2742
790 I A 0.0000
791 S A 0.0000
792 Q A 0.1231
793 M A 0.6532
794 I A 0.0000
795 A A 0.0000
796 C A 0.0000
797 V A 0.0000
798 G A 0.0000
799 Q A -0.3690
800 Q A 0.0000
801 A A -0.3333
802 I A -0.5288
803 S A -0.5490
804 G A -0.5755
805 S A -0.5576
806 R A 0.0000
807 V A 0.0000
808 P A -1.3602
809 D A -3.0267
810 G A -1.5961
811 F A -1.3165
812 E A -2.9852
813 N A -3.8720
814 R A -3.5714
815 S A 0.0000
816 L A 0.0000
817 P A -1.4808
818 H A -1.6261
819 F A -2.0492
820 E A -3.3682
821 K A -4.2542
822 H A -3.4540
823 S A -1.9853
824 K A -1.7741
825 L A -0.4309
826 P A 0.0000
827 A A 0.0362
828 A A 0.0000
829 K A -0.7536
830 G A 0.0000
831 F A 0.0000
832 V A 0.0000
833 A A -0.0552
834 N A -0.1566
835 S A 0.0000
836 F A 1.1603
837 Y A 1.1919
838 S A 0.2178
839 G A 0.3618
840 L A 0.0000
841 T A 0.3420
842 P A 0.5325
843 T A 0.4682
844 E A 0.0000
845 F A 2.0321
846 F A 1.4288
847 F A 0.0000
848 H A 0.2238
849 T A -0.1190
850 M A -0.1698
851 A A -0.5800
852 G A -1.0738
853 R A -1.9335
854 E A -1.5113
855 G A -0.9292
856 L A 0.3032
857 V A -0.2718
858 D A -1.6571
859 T A -0.6419
860 A A -0.1718
861 V A -0.5916
862 K A -1.9417
863 T A -0.9097
864 A A -0.6267
865 E A -1.7564
866 T A -0.6725
867 G A -0.4600
868 Y A -0.0148
869 M A -0.0493
870 Q A -1.1507
871 R A -2.4304
872 R A -2.5551
873 L A -1.3344
874 V A -2.1928
875 K A -3.3269
876 S A -2.1268
877 L A -1.6899
878 E A -2.7841
879 D A -2.7897
880 L A -1.1930
881 C A -0.6705
882 S A 0.0000
883 Q A -0.2404
884 Y A 0.1427
885 D A -0.6091
886 L A -0.4120
887 T A 0.0000
888 V A 0.0000
889 R A -0.4989
890 S A -1.3263
891 S A -1.3599
892 T A -1.1142
893 G A -1.0755
894 D A -1.5272
895 I A 0.5745
896 I A 1.4288
897 Q A 1.1974
898 F A 1.9271
899 I A 0.7687
900 Y A -0.1457
901 G A -0.8962
902 G A -0.9620
903 D A -1.9359
904 G A 0.0000
905 L A 0.0000
906 D A -1.9668
907 P A -1.6559
908 A A -1.0551
909 A A -1.1992
910 M A 0.0000
911 E A -1.8255
912 G A -2.4153
913 K A -3.3998
914 D A -3.7173
915 E A -3.4252
916 P A 0.0000
917 L A 0.0000
918 E A -1.4958
919 F A -1.1585
920 K A -1.9244
921 R A -1.5101
922 V A 0.0000
923 L A 0.0000
924 D A -1.2198
925 N A 0.0000
926 I A 0.0000
927 K A -0.5098
928 A A -0.2567
929 V A 0.0910
930 F A 0.3221
931 P A -0.0916
932 C A -0.3151
933 P A -0.6682
934 S A -0.6396
935 E A -0.8501
936 P A -0.8192
937 A A -1.0469
938 L A 0.0000
939 S A 0.0000
940 K A -2.4948
941 N A -1.9721
942 E A -1.4344
943 L A 0.0000
944 I A -0.8052
945 L A 0.4449
946 T A -0.2315
947 T A 0.0000
948 E A -1.3063
949 S A -0.9016
950 I A -1.4667
951 M A 0.0000
952 K A -2.4038
953 K A -2.1174
954 S A -1.1342
955 E A -1.5910
956 F A 0.0000
957 L A 0.2801
958 C A 0.3287
959 C A 0.0000
960 Q A -1.9507
961 D A -2.5398
962 S A -2.1947
963 F A 0.0000
964 L A -2.0420
965 Q A -2.8461
966 E A -3.1799
967 I A 0.0000
968 K A -2.5357
969 K A -2.9876
970 F A -1.9986
971 I A 0.0000
972 K A -2.3544
973 G A -2.0232
974 V A 0.0000
975 S A 0.0000
976 E A -3.1028
977 K A -3.1744
978 I A 0.0000
979 K A -3.6078
980 K A -3.9496
981 T A -2.5248
982 R A 0.0000
983 D A -3.6049
984 K A -2.9385
985 Y A -1.1935
986 G A -1.7236
987 I A 0.0000
988 N A -2.6407
989 D A -2.9069
990 N A -2.2645
991 G A -2.0721
992 T A -1.7852
993 T A -1.9633
994 E A -2.3332
995 P A -1.2546
996 R A -1.8029
997 V A 0.4724
998 L A 0.0216
999 Y A 0.0000
1000 Q A -0.5723
1001 L A 0.5882
1002 D A -0.5667
1003 R A -0.4803
1004 I A 0.0000
1005 T A 0.0000
1006 P A -0.7175
1007 T A -0.6882
1008 Q A 0.0000
1009 V A 0.0000
1010 E A -1.7387
1011 K A -1.4909
1012 F A 0.0000
1013 L A 0.0000
1014 E A -1.9683
1015 T A -1.2878
1016 C A 0.0000
1017 R A -1.2297
1018 D A -1.7195
1019 K A -1.4661
1020 Y A 0.0000
1021 M A -1.0504
1022 R A -2.3370
1023 A A 0.0000
1024 Q A -1.5995
1025 M A 0.0000
1026 E A -2.3073
1027 P A -1.0903
1028 G A -0.7588
1029 S A -0.7684
1030 A A -0.7512
1031 V A 0.0000
1032 G A 0.0000
1033 A A -1.0310
1034 L A -0.3731
1035 C A 0.0462
1036 A A 0.0000
1037 Q A -1.1870
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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 -0.8473 5.4995 View CSV PDB
4.5 -0.9186 5.5009 View CSV PDB
5.0 -1.0044 5.5048 View CSV PDB
5.5 -1.0864 5.515 View CSV PDB
6.0 -1.1443 5.5359 View CSV PDB
6.5 -1.1644 5.5645 View CSV PDB
7.0 -1.1477 5.5893 View CSV PDB
7.5 -1.1067 5.6033 View CSV PDB
8.0 -1.0523 5.6091 View CSV PDB
8.5 -0.9885 5.6111 View CSV PDB
9.0 -0.9153 5.6117 View CSV PDB