Project name: 676de4a624b813a

Status: done

Started: 2026-02-19 12:49:03
Chain sequence(s) A: EVQLVQSGAEVKKPGESLKISCKGSGYSFTDYYMKWARQMPGKCLEWMGDIIPSNGATFYNQKFKGQVTISADKSISTTYLQWSSLKASDTAMYYCARSHLLRASWFAYWGQGTMVTVSSGGGGSGGGGSGGGGSDIVMTQSPDSLAVSLGERATINCESSQSLLNSGNQKNYLTWYQQKPGQPPKPLIYWASTRESGVPDRFSGSGSGTDFTLTISSLQAEDVAVYYCQNDYSYPYTFGCGTKLEIKGGGGSGGGGSGGGGSGGGGSDIVMTQSPDSLAVSLGERATINCKSSQSLLNSRTRKNYLAWYQEKPGQPPKLLIYWASTRDSGVPDRFSGSGSGTDFTLTISSLQAEDVAVYYCTQSYTLRTFGQGTKVEIKGGGGSGGGGSGGGGSQVQLVESGAEVKKPGSSVKVSCKSSGFNNKDTFFQWVREAPGQGLEWMGRIDPANGFTKYAQKFQGRVTITADTSTSTAYMELSSLRSEDTAVYYCARWDTYGAAWFAYWGQGTLVTVSSGGSKETAAAKFERQHMDSGSSGENLYFQSGGSDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPCEEQYGSTYRCVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLWCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGKGGGGSGGGGSGGGGSGGGGSGGGGSGGGGSDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPCEEQYGSTYRCVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLSCAVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLVSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGKGGSHHHHHHHH
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.  (00:00:09)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:09)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:23:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/676de4a624b813a/tmp/folded.pdb                (00:23:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:33:43)
Show buried residues

Minimal score value
-3.6671
Maximal score value
2.4614
Average score
-0.8131
Total score value
-847.2447

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 E A -2.1771
2 V A -1.3469
3 Q A -1.4421
4 L A 0.0000
5 V A 0.6543
6 Q A 0.0000
7 S A -0.4079
8 G A -0.4870
9 A A 0.0627
10 E A -0.0141
11 V A 0.9997
12 K A -0.9711
13 K A -2.3357
14 P A -2.1617
15 G A -1.8088
16 E A -1.7934
17 S A -1.5487
18 L A 0.0000
19 K A -1.9883
20 I A 0.0000
21 S A -0.4420
22 C A 0.0000
23 K A -0.4539
24 G A 0.0000
25 S A -0.7875
26 G A -1.3272
27 Y A -0.6911
28 S A -0.5437
29 F A 0.0000
30 T A -1.0496
31 D A -0.7731
32 Y A -0.0707
33 Y A 0.0000
34 M A 0.0000
35 K A 0.0000
36 W A 0.0000
37 A A 0.0000
38 R A 0.0000
39 Q A -0.4815
40 M A -0.6723
41 P A -0.8751
42 G A -1.1992
43 K A -1.6309
44 C A -0.5037
45 L A 0.0000
46 E A -0.5644
47 W A 0.0000
48 M A 0.0000
49 G A 0.0000
50 D A 0.0000
51 I A 0.0000
52 I A 0.0000
53 P A 0.0000
54 S A -1.0825
55 N A -0.7020
56 G A -0.8663
57 A A -0.6600
58 T A -0.2407
59 F A -0.2244
60 Y A -0.8920
61 N A -1.5188
62 Q A -2.6667
63 K A -2.9450
64 F A 0.0000
65 K A -2.8549
66 G A -1.8114
67 Q A -1.6893
68 V A 0.0000
69 T A -0.8438
70 I A 0.0000
71 S A -0.5030
72 A A -0.8318
73 D A -1.2942
74 K A -1.7210
75 S A -0.5800
76 I A 0.2287
77 S A -0.5157
78 T A 0.0000
79 T A 0.0000
80 Y A -0.5912
81 L A 0.0000
82 Q A -1.2973
83 W A 0.0000
84 S A -0.9529
85 S A -1.3380
86 L A 0.0000
87 K A -2.4046
88 A A -1.3570
89 S A -0.8328
90 D A 0.0000
91 T A -0.2050
92 A A 0.0000
93 M A 0.2139
94 Y A 0.0000
95 Y A 0.0000
96 C A 0.0000
97 A A 0.0000
98 R A 0.0000
99 S A 0.0000
100 H A 0.6727
101 L A 1.3977
102 L A 1.0394
103 R A 0.0000
104 A A 0.0000
105 S A 0.0000
106 W A 0.0000
107 F A 0.0000
108 A A 0.1350
109 Y A -0.0250
110 W A 0.0000
111 G A 0.0000
112 Q A -1.0472
113 G A -0.4592
114 T A 0.0000
115 M A 0.3193
116 V A 0.0000
117 T A 0.0153
118 V A 0.0000
119 S A -1.1056
120 S A -1.5625
121 G A -1.2302
122 G A -1.1216
123 G A -1.1090
124 G A -1.1312
125 S A -0.9976
126 G A -1.0702
127 G A -1.1749
128 G A -1.1648
129 G A -1.1355
130 S A -1.0083
131 G A -1.1654
132 G A -1.3738
133 G A -1.2440
134 G A -1.2121
135 S A -0.8880
136 D A -0.7680
137 I A 0.0000
138 V A 0.9716
139 M A 0.0000
140 T A -0.7054
141 Q A -1.0231
142 S A -1.4271
143 P A -1.4004
144 D A -2.0956
145 S A -1.5016
146 L A -0.9114
147 A A -0.8188
148 V A 0.0000
149 S A -1.3145
150 L A -0.3931
151 G A -1.2807
152 E A -2.5770
153 R A -2.7749
154 A A 0.0000
155 T A -0.8931
156 I A 0.0000
157 N A -2.0078
158 C A 0.0000
159 E A -2.6271
160 S A 0.0000
161 S A -0.9024
162 Q A -1.4979
163 S A -1.1482
164 L A 0.0000
165 L A -0.4795
166 N A -0.8182
167 S A -1.0804
168 G A -1.6253
169 N A -1.8635
170 Q A -1.6904
171 K A -1.1621
172 N A 0.0000
173 Y A 0.0000
174 L A 0.0000
175 T A 0.0000
176 W A 0.0000
177 Y A 0.0000
178 Q A 0.0000
179 Q A -1.0960
180 K A -1.6502
181 P A -1.0493
182 G A -1.4451
183 Q A -2.0253
184 P A -1.3527
185 P A 0.0000
186 K A -1.2947
187 P A 0.0000
188 L A 0.0000
189 I A 0.0000
190 Y A -0.1518
191 W A -0.2224
192 A A 0.0000
193 S A -0.6363
194 T A -0.6251
195 R A -1.5360
196 E A -1.0675
197 S A -0.8162
198 G A -1.0385
199 V A 0.0000
200 P A -1.4072
201 D A -2.2320
202 R A -1.5254
203 F A 0.0000
204 S A -0.9470
205 G A 0.0000
206 S A -0.8296
207 G A -1.2980
208 S A -1.2584
209 G A -1.3034
210 T A -1.8927
211 D A -2.9678
212 F A 0.0000
213 T A -1.2561
214 L A 0.0000
215 T A -0.7080
216 I A 0.0000
217 S A -1.7325
218 S A -1.7072
219 L A 0.0000
220 Q A -1.1236
221 A A -0.9123
222 E A -1.8943
223 D A 0.0000
224 V A -0.7460
225 A A 0.0000
226 V A -0.4789
227 Y A 0.0000
228 Y A 0.0000
229 C A 0.0000
230 Q A 0.0000
231 N A 0.0000
232 D A 0.0000
233 Y A 0.1565
234 S A 0.0465
235 Y A 0.0257
236 P A 0.0000
237 Y A 0.0000
238 T A 0.3690
239 F A 0.0000
240 G A 0.0000
241 C A -0.1272
242 G A -0.5606
243 T A 0.0000
244 K A -1.3553
245 L A 0.0000
246 E A -1.3934
247 I A -1.1452
248 K A -1.9418
249 G A -1.5483
250 G A -1.3570
251 G A -1.2092
252 G A -1.0103
253 S A -0.9173
254 G A -1.0110
255 G A -1.0638
256 G A -1.0725
257 G A -1.0112
258 S A -0.9072
259 G A -1.0146
260 G A -1.0675
261 G A -1.1268
262 G A -0.9988
263 S A -0.8722
264 G A -1.1052
265 G A -1.1146
266 G A -1.0146
267 G A -1.1045
268 S A -0.7777
269 D A -0.6039
270 I A 0.0000
271 V A 1.1692
272 M A 0.0000
273 T A -0.6026
274 Q A 0.0000
275 S A -1.3074
276 P A -1.3594
277 D A -2.2878
278 S A -1.5182
279 L A -0.9338
280 A A -0.8776
281 V A 0.0000
282 S A -1.4004
283 L A -0.6422
284 G A -1.3475
285 E A -2.5810
286 R A -2.7802
287 A A 0.0000
288 T A -0.7968
289 I A 0.0000
290 N A -1.3257
291 C A 0.0000
292 K A -1.6630
293 S A 0.0000
294 S A -0.6795
295 Q A -1.3341
296 S A -0.9362
297 L A 0.0000
298 L A -0.8022
299 N A -1.3583
300 S A -1.8494
301 R A -2.6181
302 T A -2.0042
303 R A -2.6810
304 K A -1.5982
305 N A 0.0000
306 Y A 0.2401
307 L A 0.0000
308 A A 0.0000
309 W A 0.0000
310 Y A 0.0000
311 Q A 0.0000
312 E A 0.0000
313 K A -1.3951
314 P A -1.2640
315 G A -1.5886
316 Q A -1.8342
317 P A -1.3408
318 P A 0.0000
319 K A -1.4997
320 L A 0.0000
321 L A 0.0000
322 I A 0.0000
323 Y A -0.1436
324 W A -0.2627
325 A A 0.0000
326 S A -0.6361
327 T A -0.6905
328 R A -1.6377
329 D A -1.2304
330 S A -0.8962
331 G A -1.1741
332 V A -1.1466
333 P A -1.3162
334 D A -2.1694
335 R A -1.4445
336 F A 0.0000
337 S A -0.8989
338 G A 0.0000
339 S A -0.6981
340 G A -1.0133
341 S A -1.0775
342 G A -0.9598
343 T A -1.4657
344 D A -2.1579
345 F A 0.0000
346 T A -0.8734
347 L A 0.0000
348 T A -0.6381
349 I A 0.0000
350 S A -1.6874
351 S A -1.7110
352 L A 0.0000
353 Q A -1.0768
354 A A -0.9910
355 E A -1.9517
356 D A 0.0000
357 V A -0.6850
358 A A 0.0000
359 V A -0.5929
360 Y A 0.0000
361 Y A 0.0000
362 C A 0.0000
363 T A 0.0000
364 Q A 0.0000
365 S A 0.0000
366 Y A 0.8090
367 T A 0.3191
368 L A 0.0383
369 R A 0.2205
370 T A 0.3007
371 F A 0.1590
372 G A 0.0000
373 Q A -1.5228
374 G A 0.0000
375 T A 0.0000
376 K A -1.5308
377 V A 0.0000
378 E A -1.5252
379 I A -1.1348
380 K A -1.9699
381 G A -1.5844
382 G A -1.4224
383 G A -1.1965
384 G A -1.0569
385 S A -0.9982
386 G A -1.3304
387 G A -1.4802
388 G A -1.4189
389 G A -1.4421
390 S A -0.9986
391 G A -1.1975
392 G A -1.3471
393 G A -1.3725
394 G A -1.3571
395 S A -1.6307
396 Q A -1.7093
397 V A -0.8479
398 Q A -1.0839
399 L A 0.0000
400 V A 0.1327
401 E A 0.0000
402 S A -0.5858
403 G A -0.6172
404 A A -0.1115
405 E A -0.2993
406 V A 0.7852
407 K A -1.1669
408 K A -2.2753
409 P A -2.2374
410 G A -1.5491
411 S A -1.2724
412 S A -1.4480
413 V A 0.0000
414 K A -2.1401
415 V A 0.0000
416 S A -0.5346
417 C A 0.0000
418 K A -0.8131
419 S A 0.0000
420 S A -0.8529
421 G A -0.9945
422 F A -1.1176
423 N A -1.9494
424 N A -1.9914
425 K A -2.5758
426 D A -2.6416
427 T A 0.0000
428 F A -0.3778
429 F A 0.0000
430 Q A 0.0000
431 W A 0.0000
432 V A 0.0000
433 R A 0.0000
434 E A 0.0000
435 A A -0.9468
436 P A -1.2100
437 G A -1.1697
438 Q A -1.6863
439 G A 0.0000
440 L A 0.0000
441 E A -0.8661
442 W A 0.0000
443 M A 0.0000
444 G A 0.0000
445 R A -0.6125
446 I A 0.0000
447 D A -0.8133
448 P A 0.0000
449 A A -1.1650
450 N A -0.6526
451 G A -0.5082
452 F A 0.0731
453 T A -0.3882
454 K A -1.1462
455 Y A -1.3548
456 A A -1.6024
457 Q A -2.5762
458 K A -2.7256
459 F A 0.0000
460 Q A -2.4759
461 G A -1.5571
462 R A -1.2711
463 V A 0.0000
464 T A -0.9751
465 I A 0.0000
466 T A -0.2922
467 A A -0.6169
468 D A -0.9637
469 T A -1.0553
470 S A -0.5258
471 T A -0.6254
472 S A -1.0284
473 T A 0.0000
474 A A 0.0000
475 Y A -0.5038
476 M A 0.0000
477 E A -1.6408
478 L A 0.0000
479 S A -1.1258
480 S A -1.1127
481 L A 0.0000
482 R A -2.7449
483 S A -2.2327
484 E A -2.4379
485 D A 0.0000
486 T A 0.0000
487 A A 0.0000
488 V A 0.0000
489 Y A 0.0000
490 Y A 0.0000
491 C A 0.0000
492 A A 0.0000
493 R A 0.0000
494 W A 0.1180
495 D A 0.0000
496 T A -0.3468
497 Y A 0.1154
498 G A -0.2830
499 A A 0.0000
500 A A 0.2134
501 W A 0.0000
502 F A 0.0000
503 A A -0.0022
504 Y A -0.2395
505 W A 0.0000
506 G A 0.0000
507 Q A -1.1937
508 G A -0.6227
509 T A 0.0000
510 L A -0.1003
511 V A 0.0000
512 T A -0.4395
513 V A 0.0000
514 S A -1.2855
515 S A -1.5044
516 G A -1.4504
517 G A -1.5204
518 S A -1.8467
519 K A -2.8687
520 E A -3.0482
521 T A -1.8341
522 A A -1.3217
523 A A 0.0000
524 A A -2.3920
525 K A -3.2230
526 F A 0.0000
527 E A -2.7042
528 R A -3.6671
529 Q A -3.2063
530 H A -2.2890
531 M A -1.3961
532 D A -2.6592
533 S A -1.6434
534 G A -1.0615
535 S A -0.9589
536 S A -1.2237
537 G A -1.8103
538 E A -2.3640
539 N A -1.1941
540 L A 1.5720
541 Y A 2.4614
542 F A 2.3202
543 Q A -0.1576
544 S A -0.7258
545 G A -1.0936
546 G A -1.2770
547 S A -1.8063
548 D A -2.9598
549 K A -2.9153
550 T A -1.7590
551 H A -1.5350
552 T A -0.5219
553 C A 0.3480
554 P A -0.0153
555 P A 0.0963
556 C A 0.6016
557 P A -0.2750
558 A A -0.4417
559 P A -0.6849
560 E A -1.3048
561 L A 0.1010
562 L A 0.9345
563 G A 0.2626
564 G A -0.3316
565 P A 0.0000
566 S A -0.0986
567 V A 0.0000
568 F A 1.1791
569 L A 0.8923
570 F A 1.3229
571 P A 0.1696
572 P A 0.0000
573 K A -1.3455
574 P A -1.0563
575 K A -1.2098
576 D A 0.0000
577 T A 0.0000
578 L A 0.0000
579 M A -0.1327
580 I A 0.0000
581 S A -0.7236
582 R A -1.5878
583 T A -1.0568
584 P A 0.0000
585 E A -0.5020
586 V A 0.0000
587 T A 0.3411
588 C A 0.0000
589 V A 0.0000
590 V A 0.0000
591 V A -0.7108
592 D A -1.1980
593 V A 0.0000
594 S A -2.2007
595 H A -2.7284
596 E A -3.0568
597 D A -2.7287
598 P A -2.9102
599 E A -2.9765
600 V A -1.9042
601 K A -2.2649
602 F A -1.3354
603 N A -1.1391
604 W A 0.0000
605 Y A -0.5561
606 V A -0.7002
607 D A -1.9619
608 G A -0.8050
609 V A 0.6573
610 E A -0.5270
611 V A -0.5222
612 H A -1.8034
613 N A -2.0321
614 A A -1.5881
615 K A -1.9449
616 T A -1.3675
617 K A -1.4927
618 P A -1.5603
619 C A -1.8562
620 E A -3.0218
621 E A -2.9867
622 Q A -1.4274
623 Y A 0.3103
624 G A -0.3963
625 S A -0.9987
626 T A 0.0000
627 Y A -2.1664
628 R A -1.8117
629 C A 0.0000
630 V A 0.0000
631 S A 0.0000
632 V A 0.0000
633 L A 0.0000
634 T A -0.6116
635 V A 0.0000
636 L A 0.0000
637 H A 0.0000
638 Q A 0.0000
639 D A 0.0000
640 W A 0.0000
641 L A -0.2499
642 N A -0.9165
643 G A -1.3739
644 K A -1.5593
645 E A -1.8435
646 Y A 0.0000
647 K A -1.5128
648 C A 0.0000
649 K A -1.5066
650 V A 0.0000
651 S A -1.4324
652 N A 0.0000
653 K A -2.6278
654 A A -1.5073
655 L A -0.6383
656 P A -0.5016
657 A A -0.3826
658 P A -0.8787
659 I A -0.5540
660 E A -1.8656
661 K A -1.1713
662 T A -0.9667
663 I A -0.1725
664 S A -0.9682
665 K A -1.1161
666 A A -1.2021
667 K A -2.2588
668 G A -1.9528
669 Q A -2.1712
670 P A -1.7781
671 R A -1.9978
672 E A -2.6024
673 P A 0.0000
674 Q A -1.3047
675 V A 0.0000
676 Y A 0.0000
677 T A -0.7320
678 L A 0.0000
679 P A -0.3895
680 P A -0.8578
681 S A 0.0000
682 R A -2.6744
683 D A -2.8490
684 E A 0.0000
685 L A -1.8858
686 T A -1.6368
687 K A -2.2583
688 N A -2.4861
689 Q A -2.2154
690 V A 0.0000
691 S A 0.0000
692 L A 0.0000
693 W A 0.0000
694 C A 0.0000
695 L A 0.0000
696 V A 0.0000
697 K A -0.5545
698 G A -1.0110
699 F A 0.0000
700 Y A -1.0115
701 P A 0.0000
702 S A -0.2514
703 D A -1.0644
704 I A -0.4893
705 A A -0.4227
706 V A 0.0000
707 E A -1.0370
708 W A 0.0000
709 E A -1.2482
710 S A 0.0000
711 N A -1.5502
712 G A -1.3203
713 Q A -1.2596
714 P A -1.0829
715 E A -1.1266
716 N A -1.1339
717 N A -1.0416
718 Y A -0.8059
719 K A -0.6665
720 T A -0.2544
721 T A 0.0000
722 P A -0.0766
723 P A 0.0886
724 V A 0.4166
725 L A 0.6080
726 D A -0.5782
727 S A -1.1608
728 D A -1.9172
729 G A -0.9233
730 S A 0.0000
731 F A 0.1018
732 F A 0.0000
733 L A 0.0000
734 Y A 0.0000
735 S A 0.0000
736 K A 0.0000
737 L A 0.0000
738 T A -0.7773
739 V A 0.0000
740 D A -2.4254
741 K A -2.5149
742 S A -2.1383
743 R A -1.9034
744 W A 0.0000
745 Q A -2.3141
746 Q A -2.0982
747 G A -1.1102
748 N A -0.8277
749 V A 0.1989
750 F A 0.0000
751 S A 0.0000
752 C A 0.0000
753 S A 0.0000
754 V A 0.0000
755 M A -0.2021
756 H A 0.0000
757 E A -0.9224
758 A A -1.4978
759 L A -1.1628
760 H A -1.4245
761 N A -0.8094
762 H A -0.5335
763 Y A 0.1181
764 T A -0.4813
765 Q A -1.0684
766 K A -1.1882
767 S A -0.5257
768 L A 0.0000
769 S A -0.1147
770 L A -0.3417
771 S A -0.7018
772 P A -1.2940
773 G A -1.6213
774 K A -2.4117
775 G A -1.9120
776 G A -1.5390
777 G A -1.3074
778 G A -1.1256
779 S A -0.9295
780 G A -1.0462
781 G A -1.1548
782 G A -1.0786
783 G A -1.0078
784 S A -0.8972
785 G A -1.0382
786 G A -1.1254
787 G A -1.1050
788 G A -1.0074
789 S A -0.9040
790 G A -1.0453
791 G A -1.1133
792 G A -1.1097
793 G A -1.0419
794 S A -0.9033
795 G A -1.0145
796 G A -1.1056
797 G A -1.1036
798 G A -1.0010
799 S A -0.8682
800 G A -1.0001
801 G A -1.0738
802 G A -1.0703
803 G A -1.4965
804 S A -1.8424
805 D A -2.9662
806 K A -2.9672
807 T A -1.7479
808 H A -1.5245
809 T A -0.5467
810 C A 0.3386
811 P A -0.0285
812 P A 0.0955
813 C A 0.5856
814 P A -0.2605
815 A A -0.3441
816 P A -0.4912
817 E A -0.8817
818 L A 1.0260
819 L A 1.5525
820 G A 0.0074
821 G A -0.3522
822 P A 0.0000
823 S A -0.3053
824 V A 0.0000
825 F A 1.1603
826 L A 0.9231
827 F A 1.1457
828 P A -0.2049
829 P A 0.0000
830 K A -2.2988
831 P A -1.4955
832 K A -1.4325
833 D A -1.4117
834 T A 0.0000
835 L A 0.0000
836 M A 0.1789
837 I A 1.4038
838 S A 0.0004
839 R A -1.3429
840 T A -0.7579
841 P A 0.0000
842 E A -1.1267
843 V A 0.0000
844 T A 0.2275
845 C A 0.0000
846 V A 0.0000
847 V A 0.0000
848 V A -1.1409
849 D A -2.3053
850 V A 0.0000
851 S A -2.5561
852 H A -2.7838
853 E A -3.0142
854 D A -2.6265
855 P A -2.9514
856 E A -2.9515
857 V A -1.8652
858 K A -2.2693
859 F A -1.3182
860 N A -1.1036
861 W A 0.0000
862 Y A -0.5882
863 V A -0.8087
864 D A -2.0258
865 G A -0.8452
866 V A 0.6039
867 E A -0.6613
868 V A -0.5960
869 H A -1.8916
870 N A -2.1591
871 A A -1.8601
872 K A -2.3899
873 T A -1.7186
874 K A -1.9723
875 P A -1.7790
876 C A -1.9873
877 E A -3.2115
878 E A -3.4183
879 Q A -2.2431
880 Y A -0.1293
881 G A -0.6968
882 S A -1.4019
883 T A -2.2154
884 Y A -2.5473
885 R A -2.0710
886 C A 0.0000
887 V A 0.0000
888 S A 0.0000
889 V A -0.8270
890 L A 0.0000
891 T A -0.6353
892 V A 0.0000
893 L A 0.7977
894 H A -0.1571
895 Q A -1.1621
896 D A -1.2220
897 W A 0.0000
898 L A -1.0330
899 N A -2.0890
900 G A -2.1086
901 K A -2.1048
902 E A -1.9936
903 Y A 0.0000
904 K A -1.4241
905 C A 0.0000
906 K A -1.3730
907 V A 0.0000
908 S A -1.4388
909 N A 0.0000
910 K A -2.5766
911 A A -1.4646
912 L A -0.6149
913 P A -0.5467
914 A A -0.3914
915 P A -0.8257
916 I A -0.4674
917 E A -1.6033
918 K A -1.0647
919 T A -0.8858
920 I A -0.1759
921 S A -1.1261
922 K A -1.2766
923 A A -1.1761
924 K A -2.3529
925 G A -1.9661
926 Q A -2.1029
927 P A -1.6870
928 R A -1.9571
929 E A -2.5805
930 P A 0.0000
931 Q A -1.4133
932 V A 0.0000
933 Y A 0.0000
934 T A -0.8440
935 L A 0.0000
936 P A -0.3809
937 P A -0.7207
938 S A 0.0000
939 R A -2.3077
940 D A -2.1274
941 E A 0.0000
942 L A -1.5299
943 T A -1.3744
944 K A -2.0389
945 N A -2.4142
946 Q A -2.1437
947 V A 0.0000
948 S A 0.0000
949 L A 0.0000
950 S A 0.0000
951 C A 0.0000
952 A A 0.0000
953 V A 0.0000
954 K A -0.5137
955 G A -0.9627
956 F A 0.0000
957 Y A -0.9629
958 P A 0.0000
959 S A -0.1187
960 D A -1.0757
961 I A 0.0000
962 A A -0.6501
963 V A 0.0000
964 E A -1.0914
965 W A 0.0000
966 E A -1.7199
967 S A 0.0000
968 N A -1.7967
969 G A -1.7262
970 Q A -2.2436
971 P A -1.8262
972 E A 0.0000
973 N A -1.9058
974 N A -1.2673
975 Y A -0.8742
976 K A -0.9048
977 T A -0.3409
978 T A 0.0000
979 P A -0.0637
980 P A 0.2183
981 V A 0.7175
982 L A 1.1061
983 D A -0.3152
984 S A -1.1360
985 D A -1.8657
986 G A -0.7748
987 S A 0.0000
988 F A 0.3095
989 F A 0.0000
990 L A 0.0000
991 V A 0.0000
992 S A 0.0000
993 K A 0.0000
994 L A 0.0000
995 T A -0.7980
996 V A 0.0000
997 D A -2.3906
998 K A -2.4409
999 S A -2.1107
1000 R A -1.8829
1001 W A 0.0000
1002 Q A -2.2816
1003 Q A -2.0581
1004 G A -1.0752
1005 N A -0.7693
1006 V A 0.2751
1007 F A 0.0000
1008 S A -1.0316
1009 C A 0.0000
1010 S A 0.0000
1011 V A 0.0000
1012 M A 0.0000
1013 H A 0.0000
1014 E A -1.0531
1015 A A -1.4432
1016 L A -1.3851
1017 H A -1.7303
1018 N A -1.6408
1019 H A -1.1589
1020 Y A -0.3586
1021 T A -0.8193
1022 Q A -1.3854
1023 K A -1.3573
1024 S A -0.6158
1025 L A 0.0000
1026 S A -0.0769
1027 L A -0.2902
1028 S A -0.5593
1029 P A -1.2773
1030 G A -1.6138
1031 K A -2.4024
1032 G A -1.9303
1033 G A -1.7440
1034 S A -1.7668
1035 H A -2.2078
1036 H A -2.5272
1037 H A -2.6893
1038 H A -2.8059
1039 H A -2.7608
1040 H A -2.6418
1041 H A -2.3698
1042 H A -1.8672
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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 -0.6661 4.8741 View CSV PDB
4.5 -0.716 4.8741 View CSV PDB
5.0 -0.7742 4.8741 View CSV PDB
5.5 -0.8274 4.8741 View CSV PDB
6.0 -0.8623 4.8741 View CSV PDB
6.5 -0.871 4.8741 View CSV PDB
7.0 -0.8564 4.8741 View CSV PDB
7.5 -0.8281 4.8741 View CSV PDB
8.0 -0.7928 4.8741 View CSV PDB
8.5 -0.7521 4.8741 View CSV PDB
9.0 -0.7054 4.8741 View CSV PDB