Project name: 63a650f83396bfc

Status: done

Started: 2026-02-19 12:49:52
Chain sequence(s) A: DIQMTQSPSSLSASIGDRVTITCKASQDINSYLSWFQQKPGKAPKLLIYRANRLVDGVPSRFSGSGSGTDYTLTISSLQPEDFAVYYCLQYDEFPYTFGCGTKLEIKGGGGSGGGGSGGGGSQVQLQQSGSELKKPGASVKISCKASGYSFTDYIILWVRQNPGKCLEWIGHIDPYYGSSNYNLKFKGRVTITADQSTTTAYMELSSLRSEDTAVYYCGRSKRDYFDYWGQGTTLTVSSGGGGSGGGGSGGGGSGGGGSEVQLVQSGAEVKKPGASVKVSCKASGYTFTNYYIHWVRKAPGQGLEWIGWIYPGDGNTKYNEKFKGRVTITRDTSTSTAYLELSSLRSEDTAVYYCARDGYSFYYFDYWGQGTLVTVSSGGGGSGGGGSGGGGSDIQMTQSPSSLSASVGDRVTITCRASGNIHNYLSWYQKKPGKVPKLLIYSAKTLADGVPSRFSGSGSGTDFTLTISSLQPEDVATYYCQHFWSSIYTFGQGTKLEIKGGSKETAAAKFERQHMDSGSSGENLYFQSGGSDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPCEEQYGSTYRCVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLWCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGKGGGGSGGGGSGGGGSGGGGSGGGGSGGGGSDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPCEEQYGSTYRCVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLSCAVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLVSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGKGGSHHHHHHHH
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.  (00:00:08)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:09)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:20:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/63a650f83396bfc/tmp/folded.pdb                (00:20:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:31:15)
Show buried residues

Minimal score value
-3.5901
Maximal score value
2.6041
Average score
-0.8387
Total score value
-861.3496

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 D A -2.2536
2 I A -2.0563
3 Q A -2.0106
4 M A 0.0000
5 T A -0.8742
6 Q A -0.6679
7 S A -0.5009
8 P A -0.4046
9 S A -0.3449
10 S A -0.6271
11 L A -0.4349
12 S A -0.9338
13 A A 0.0000
14 S A -1.0661
15 I A -0.1571
16 G A -0.9582
17 D A -1.8881
18 R A -2.4056
19 V A 0.0000
20 T A -0.6218
21 I A 0.0000
22 T A -0.7201
23 C A 0.0000
24 K A -2.3206
25 A A 0.0000
26 S A -2.0860
27 Q A -2.9265
28 D A -3.1413
29 I A 0.0000
30 N A -2.1068
31 S A -1.4857
32 Y A -0.9922
33 L A 0.0000
34 S A 0.0000
35 W A 0.0000
36 F A 0.0000
37 Q A 0.0000
38 Q A 0.0000
39 K A -1.5597
40 P A -1.1334
41 G A -1.6541
42 K A -2.6228
43 A A -1.6260
44 P A 0.0000
45 K A -1.4177
46 L A 0.0000
47 L A 0.0000
48 I A 0.0000
49 Y A -0.8989
50 R A -1.5779
51 A A 0.0000
52 N A -2.2257
53 R A -2.2322
54 L A -1.1132
55 V A -1.0972
56 D A -1.9286
57 G A -1.1771
58 V A -0.7262
59 P A -0.5523
60 S A -0.5739
61 R A -0.7221
62 F A 0.0000
63 S A -0.8295
64 G A -1.1897
65 S A -1.3349
66 G A -1.2864
67 S A -1.6215
68 G A -2.0168
69 T A -2.2980
70 D A -2.1435
71 Y A 0.0000
72 T A -0.8384
73 L A 0.0000
74 T A -0.5994
75 I A 0.0000
76 S A -1.3559
77 S A -1.2561
78 L A 0.0000
79 Q A -0.8983
80 P A -0.9831
81 E A -1.6406
82 D A 0.0000
83 F A -0.5021
84 A A 0.0000
85 V A -0.0418
86 Y A 0.0000
87 Y A 0.0000
88 C A 0.0000
89 L A 0.0000
90 Q A 0.0000
91 Y A 0.0000
92 D A -1.7070
93 E A -1.7865
94 F A -0.2987
95 P A -0.4392
96 Y A -0.5476
97 T A -0.6319
98 F A 0.0000
99 G A 0.0000
100 C A 0.2332
101 G A 0.0000
102 T A 0.0000
103 K A -0.6926
104 L A 0.0000
105 E A -1.4580
106 I A -1.2843
107 K A -2.0117
108 G A -1.5928
109 G A -1.4774
110 G A -1.2478
111 G A -1.1220
112 S A -0.9456
113 G A -1.0067
114 G A -1.2960
115 G A -1.0748
116 G A -1.0249
117 S A -0.8806
118 G A -1.0763
119 G A -1.0730
120 G A -1.2843
121 G A -1.3167
122 S A -1.3251
123 Q A -1.8106
124 V A -1.2862
125 Q A -2.0515
126 L A 0.0000
127 Q A -2.1372
128 Q A 0.0000
129 S A -1.1487
130 G A -1.0193
131 S A -0.3271
132 E A -0.3549
133 L A 0.5892
134 K A -1.1511
135 K A -2.2687
136 P A -2.1432
137 G A -1.4811
138 A A -1.1932
139 S A -1.3690
140 V A 0.0000
141 K A -2.1309
142 I A 0.0000
143 S A -0.9462
144 C A 0.0000
145 K A -1.5301
146 A A 0.0000
147 S A -1.2591
148 G A -1.1434
149 Y A -0.7387
150 S A -0.8310
151 F A 0.0000
152 T A -0.4951
153 D A -1.6156
154 Y A -1.0784
155 I A 0.0000
156 I A 0.0000
157 L A 0.0000
158 W A 0.0000
159 V A 0.0000
160 R A 0.0000
161 Q A -0.6688
162 N A -1.2902
163 P A -1.2138
164 G A -1.3497
165 K A -1.8870
166 C A -0.6014
167 L A 0.0000
168 E A -0.4782
169 W A 0.0000
170 I A 0.0000
171 G A 0.0000
172 H A -0.3073
173 I A 0.0000
174 D A 0.0000
175 P A 0.0000
176 Y A 1.1661
177 Y A 1.6395
178 G A 0.2018
179 S A 0.0523
180 S A -0.3662
181 N A -0.4461
182 Y A -0.2789
183 N A -0.1913
184 L A 0.0259
185 K A -1.5852
186 F A 0.0000
187 K A -2.0218
188 G A -1.4887
189 R A -1.4437
190 V A 0.0000
191 T A -1.0098
192 I A 0.0000
193 T A -0.5416
194 A A -0.5271
195 D A -1.3192
196 Q A -1.3492
197 S A -0.9550
198 T A -0.8459
199 T A -0.9660
200 T A 0.0000
201 A A 0.0000
202 Y A -0.6652
203 M A 0.0000
204 E A -1.7069
205 L A 0.0000
206 S A -1.1542
207 S A -1.1172
208 L A 0.0000
209 R A -2.6574
210 S A -2.1948
211 E A -2.4691
212 D A 0.0000
213 T A -0.9071
214 A A 0.0000
215 V A 0.1108
216 Y A 0.0000
217 Y A 0.0000
218 C A 0.0000
219 G A 0.0000
220 R A 0.0000
221 S A 0.0000
222 K A -2.2408
223 R A -2.6046
224 D A -2.1261
225 Y A -1.0201
226 F A 0.0000
227 D A -0.4151
228 Y A -0.2452
229 W A -0.8285
230 G A 0.0000
231 Q A -2.0341
232 G A -1.1297
233 T A 0.0000
234 T A -0.0936
235 L A 0.0000
236 T A -0.4305
237 V A 0.0000
238 S A -1.3044
239 S A -1.5685
240 G A -1.3327
241 G A -1.1012
242 G A -1.0968
243 G A -1.0534
244 S A -0.8997
245 G A -1.0153
246 G A -1.0799
247 G A -1.0881
248 G A -1.0103
249 S A -0.8859
250 G A -1.0080
251 G A -1.0790
252 G A -1.0681
253 G A -1.0488
254 S A -0.8851
255 G A -1.0600
256 G A -1.1460
257 G A -1.3543
258 G A -1.4797
259 S A -1.6691
260 E A -2.3656
261 V A -1.3179
262 Q A -1.2711
263 L A 0.0000
264 V A 0.4237
265 Q A 0.0000
266 S A -0.4079
267 G A -0.3931
268 A A 0.3735
269 E A 0.2154
270 V A 1.1082
271 K A -0.7875
272 K A -2.0789
273 P A -1.9651
274 G A -1.3732
275 A A -1.1177
276 S A -1.2757
277 V A 0.0000
278 K A -1.8182
279 V A 0.0000
280 S A -0.6091
281 C A 0.0000
282 K A -0.9269
283 A A 0.0000
284 S A -0.8268
285 G A -1.1722
286 Y A -0.5305
287 T A -0.3418
288 F A 0.0000
289 T A -1.0287
290 N A -0.8645
291 Y A 0.2337
292 Y A 0.3028
293 I A 0.0000
294 H A 0.0000
295 W A 0.0000
296 V A 0.0000
297 R A 0.0000
298 K A -0.6221
299 A A -0.9974
300 P A -1.1002
301 G A -1.2340
302 Q A -1.8850
303 G A -1.3788
304 L A 0.0000
305 E A -0.8093
306 W A 0.0000
307 I A 0.0000
308 G A 0.0000
309 W A -0.1212
310 I A 0.0000
311 Y A -0.9022
312 P A 0.0000
313 G A -1.7627
314 D A -2.5571
315 G A -1.8473
316 N A -1.9604
317 T A -1.0250
318 K A -1.1330
319 Y A -1.3223
320 N A -2.0318
321 E A -3.5901
322 K A -3.3143
323 F A 0.0000
324 K A -3.2644
325 G A -1.9665
326 R A -1.8145
327 V A 0.0000
328 T A -0.9849
329 I A 0.0000
330 T A -0.7820
331 R A -1.4345
332 D A -1.2961
333 T A -0.8237
334 S A -0.5853
335 T A -0.7086
336 S A -0.8058
337 T A 0.0000
338 A A 0.0000
339 Y A -0.8619
340 L A 0.0000
341 E A -1.6354
342 L A 0.0000
343 S A -1.1033
344 S A -1.0554
345 L A 0.0000
346 R A -2.4002
347 S A -2.0715
348 E A -2.3622
349 D A 0.0000
350 T A -0.6108
351 A A 0.0000
352 V A 0.5979
353 Y A 0.0000
354 Y A 0.0000
355 C A 0.0000
356 A A 0.0000
357 R A 0.0000
358 D A 0.0000
359 G A 0.8407
360 Y A 1.4771
361 S A 1.2084
362 F A 1.6919
363 Y A 1.4703
364 Y A 0.9490
365 F A 0.0000
366 D A -0.3283
367 Y A 0.0232
368 W A 0.0000
369 G A 0.0000
370 Q A -1.0688
371 G A -0.3543
372 T A 0.0000
373 L A 1.0568
374 V A 0.0000
375 T A 0.0320
376 V A 0.0000
377 S A -1.2041
378 S A -1.4966
379 G A -1.2262
380 G A -1.1020
381 G A -1.0928
382 G A -1.0626
383 S A -0.8692
384 G A -1.0564
385 G A -1.1022
386 G A -1.1390
387 G A -1.1234
388 S A -0.9959
389 G A -1.1360
390 G A -1.5608
391 G A -1.1878
392 G A -1.5741
393 S A -1.2855
394 D A -1.4377
395 I A -1.0330
396 Q A -1.7279
397 M A 0.0000
398 T A -1.3770
399 Q A 0.0000
400 S A -0.8281
401 P A -0.5914
402 S A -0.8622
403 S A -1.0246
404 L A -0.7795
405 S A -1.3131
406 A A 0.0000
407 S A -1.1391
408 V A -0.3273
409 G A -0.9941
410 D A -1.9044
411 R A -2.4100
412 V A 0.0000
413 T A -0.4260
414 I A 0.0000
415 T A -0.7307
416 C A 0.0000
417 R A -2.5565
418 A A 0.0000
419 S A -1.5242
420 G A -1.5406
421 N A -1.9540
422 I A 0.0000
423 H A -1.5955
424 N A -1.3934
425 Y A -0.0130
426 L A 0.0000
427 S A 0.0000
428 W A 0.0000
429 Y A 0.0000
430 Q A 0.0000
431 K A 0.0000
432 K A -1.4392
433 P A -1.0460
434 G A -1.5680
435 K A -2.3040
436 V A -1.1256
437 P A 0.0000
438 K A -1.0275
439 L A -0.3672
440 L A 0.0000
441 I A 0.0000
442 Y A 0.2178
443 S A -0.3238
444 A A 0.0000
445 K A -1.2357
446 T A -0.5133
447 L A -0.2717
448 A A -0.9043
449 D A -1.8919
450 G A -1.2200
451 V A -0.7529
452 P A -0.5794
453 S A -0.4145
454 R A -0.7643
455 F A 0.0000
456 S A -0.4756
457 G A -0.5781
458 S A -1.2112
459 G A -1.2614
460 S A -1.6328
461 G A -1.7428
462 T A -1.9326
463 D A -2.1140
464 F A 0.0000
465 T A -0.7452
466 L A 0.0000
467 T A -0.5463
468 I A 0.0000
469 S A -1.3546
470 S A -1.2990
471 L A 0.0000
472 Q A -0.9696
473 P A -1.0441
474 E A -1.7432
475 D A 0.0000
476 V A -0.7189
477 A A 0.0000
478 T A -0.8719
479 Y A 0.0000
480 Y A 0.0000
481 C A 0.0000
482 Q A 0.0000
483 H A 0.0000
484 F A 0.0000
485 W A 0.6333
486 S A 0.2795
487 S A -0.0099
488 I A -0.1897
489 Y A 0.0000
490 T A -0.4508
491 F A 0.0000
492 G A 0.0000
493 Q A -1.6635
494 G A 0.0000
495 T A 0.0000
496 K A -1.7434
497 L A 0.0000
498 E A -1.7652
499 I A -1.2948
500 K A -2.0149
501 G A -1.7357
502 G A -1.7120
503 S A -1.9897
504 K A -2.9052
505 E A -2.7898
506 T A -1.3196
507 A A -0.5064
508 A A -0.4981
509 A A -0.3105
510 K A -1.0979
511 F A -0.2400
512 E A -2.4375
513 R A -3.2161
514 Q A -2.7603
515 H A -1.9004
516 M A -0.7069
517 D A -1.6441
518 S A -1.1400
519 G A -1.0792
520 S A -0.7149
521 S A -1.0418
522 G A -1.8396
523 E A -2.4338
524 N A -1.2279
525 L A 1.4892
526 Y A 2.6041
527 F A 2.3638
528 Q A -0.2112
529 S A -0.7883
530 G A -1.1288
531 G A -1.2342
532 S A -1.8153
533 D A -2.9388
534 K A -2.8926
535 T A -1.7842
536 H A -1.4888
537 T A -0.5329
538 C A 0.4347
539 P A -0.0152
540 P A 0.1706
541 C A 0.5954
542 P A -0.2488
543 A A -0.6087
544 P A -0.5532
545 E A -1.0557
546 L A 0.8590
547 L A 1.5779
548 G A -0.1253
549 G A -0.5614
550 P A 0.0000
551 S A -0.3233
552 V A 0.0000
553 F A 0.8651
554 L A 0.6615
555 F A 0.8408
556 P A -0.3298
557 P A 0.0000
558 K A -2.4345
559 P A -1.5736
560 K A -1.6524
561 D A -1.6365
562 T A 0.0000
563 L A 0.0000
564 M A 0.0402
565 I A 1.2689
566 S A -0.3000
567 R A -1.7664
568 T A -1.0114
569 P A 0.0000
570 E A -1.3879
571 V A 0.0000
572 T A 0.0139
573 C A 0.0000
574 V A 0.0000
575 V A 0.0000
576 V A -0.9172
577 D A -1.9719
578 V A 0.0000
579 S A -2.4529
580 H A -2.7049
581 E A -3.0208
582 D A -2.6543
583 P A -2.6738
584 E A -2.9371
585 V A -1.8693
586 K A -2.2517
587 F A -1.1461
588 N A -1.0961
589 W A 0.0000
590 Y A -0.6043
591 V A -0.8534
592 D A -2.0174
593 G A -0.8419
594 V A 0.6064
595 E A -0.6667
596 V A -0.6031
597 H A -1.9019
598 N A -2.1870
599 A A -1.8953
600 K A -2.3728
601 T A -1.5845
602 K A -1.5567
603 P A -1.1553
604 C A -1.3112
605 E A -1.9412
606 E A -1.9624
607 Q A -1.1229
608 Y A 0.3051
609 G A -0.5207
610 S A -1.0873
611 T A -1.6739
612 Y A -1.7925
613 R A -1.5727
614 C A 0.0000
615 V A 0.0000
616 S A 0.0000
617 V A 0.0000
618 L A 0.0000
619 T A -0.7698
620 V A 0.0000
621 L A 0.5614
622 H A -0.2617
623 Q A -1.1612
624 D A -1.3705
625 W A 0.0000
626 L A -1.0281
627 N A -2.1503
628 G A -2.2048
629 K A -2.2833
630 E A -2.2704
631 Y A 0.0000
632 K A -1.4828
633 C A 0.0000
634 K A -1.3145
635 V A 0.0000
636 S A -1.4510
637 N A 0.0000
638 K A -2.6316
639 A A -1.4693
640 L A 0.0000
641 P A -0.7513
642 A A -0.7648
643 P A -0.9628
644 I A -0.8548
645 E A -1.5460
646 K A -1.2047
647 T A -0.9880
648 I A -0.3247
649 S A -1.2442
650 K A -1.3447
651 A A -1.1799
652 K A -2.3536
653 G A -1.9973
654 Q A -2.1606
655 P A -1.8144
656 R A -2.2225
657 E A -2.6979
658 P A 0.0000
659 Q A -1.3992
660 V A 0.0000
661 Y A 0.0000
662 T A -0.8693
663 L A 0.0000
664 P A -0.3507
665 P A -0.8957
666 S A 0.0000
667 R A -2.6867
668 D A -2.8608
669 E A 0.0000
670 L A -1.9966
671 T A -1.7276
672 K A -2.4446
673 N A -2.7758
674 Q A -2.7612
675 V A 0.0000
676 S A 0.0000
677 L A 0.0000
678 W A 0.0000
679 C A 0.0000
680 L A 0.0000
681 V A 0.0000
682 K A -0.5846
683 G A -1.0657
684 F A 0.0000
685 Y A -1.0984
686 P A 0.0000
687 S A -0.2370
688 D A -1.1502
689 I A 0.0000
690 A A -0.7240
691 V A 0.0000
692 E A -1.1757
693 W A 0.0000
694 E A -1.7958
695 S A 0.0000
696 N A -1.7878
697 G A -1.7339
698 Q A -2.2695
699 P A -1.8745
700 E A 0.0000
701 N A -1.9969
702 N A -1.4196
703 Y A -0.9909
704 K A -0.7974
705 T A -0.2667
706 T A 0.0000
707 P A -0.1010
708 P A 0.0746
709 V A 0.3948
710 L A 0.5912
711 D A -0.6102
712 S A -1.1837
713 D A -1.8940
714 G A -0.8596
715 S A 0.0000
716 F A 0.0723
717 F A 0.0000
718 L A 0.0000
719 Y A 0.0000
720 S A 0.0000
721 K A 0.0000
722 L A 0.0000
723 T A -1.0167
724 V A 0.0000
725 D A -2.9525
726 K A -2.8417
727 S A -2.3156
728 R A -2.0166
729 W A 0.0000
730 Q A -2.2818
731 Q A -1.9947
732 G A -1.0010
733 N A -0.6024
734 V A 0.3654
735 F A 0.0000
736 S A -1.0423
737 C A 0.0000
738 S A 0.0000
739 V A 0.0000
740 M A 0.0000
741 H A 0.0000
742 E A -1.1298
743 A A -1.5300
744 L A -1.4358
745 H A -1.7459
746 N A -1.6625
747 H A -1.1972
748 Y A -0.5058
749 T A -0.9555
750 Q A -1.6318
751 K A -1.4089
752 S A -0.6588
753 L A 0.0000
754 S A -0.0512
755 L A -0.1327
756 S A -0.6301
757 P A -0.8588
758 G A -1.4752
759 K A -2.4181
760 G A -1.8633
761 G A -1.5480
762 G A -1.3574
763 G A -1.1383
764 S A -1.0212
765 G A -1.1445
766 G A -1.1379
767 G A -1.1194
768 G A -1.0538
769 S A -0.8846
770 G A -1.0299
771 G A -1.1222
772 G A -1.1010
773 G A -0.9904
774 S A -0.8678
775 G A -1.0039
776 G A -1.1121
777 G A -1.1028
778 G A -1.0028
779 S A -0.8673
780 G A -1.0029
781 G A -1.0732
782 G A -1.0676
783 G A -1.0036
784 S A -0.8747
785 G A -1.0344
786 G A -1.1050
787 G A -1.2577
788 G A -1.5097
789 S A -1.8418
790 D A -3.0146
791 K A -2.9765
792 T A -1.7918
793 H A -1.5515
794 T A -0.5464
795 C A 0.4267
796 P A -0.0202
797 P A 0.0962
798 C A 0.6150
799 P A -0.2198
800 A A -0.4000
801 P A -0.7082
802 E A -1.0999
803 L A 0.9827
804 L A 1.6819
805 G A 0.8335
806 G A 0.1201
807 P A 0.0000
808 S A 0.0226
809 V A 0.0000
810 F A 1.3666
811 L A 0.9661
812 F A 1.1561
813 P A -0.2174
814 P A 0.0000
815 K A -2.2361
816 P A -1.4156
817 K A -1.2217
818 D A -1.2526
819 T A 0.0000
820 L A 0.0000
821 M A 0.3447
822 I A 1.5195
823 S A 0.1872
824 R A -0.9832
825 T A -0.6585
826 P A 0.0000
827 E A -1.2691
828 V A 0.0000
829 T A 0.1638
830 C A 0.0000
831 V A 0.0000
832 V A 0.0000
833 V A -0.5763
834 D A -0.7941
835 V A 0.0000
836 S A -1.8731
837 H A -2.7045
838 E A -3.0578
839 D A -2.7363
840 P A -2.6712
841 E A -2.9508
842 V A -1.8537
843 K A -2.2456
844 F A -1.1751
845 N A -1.0952
846 W A 0.0000
847 Y A -0.5079
848 V A -0.8090
849 D A -1.9831
850 G A -0.7910
851 V A 0.7017
852 E A -0.4658
853 V A -0.4556
854 H A -1.8432
855 N A -2.1635
856 A A -1.8932
857 K A -2.3897
858 T A -1.6201
859 K A -1.7054
860 P A -1.4348
861 C A -1.7848
862 E A -2.9926
863 E A -2.9929
864 Q A -1.4903
865 Y A 0.3300
866 G A -0.4141
867 S A -1.0977
868 T A 0.0000
869 Y A -2.0144
870 R A -1.6520
871 C A 0.0000
872 V A 0.0000
873 S A 0.0000
874 V A 0.0000
875 L A 0.0000
876 T A -0.7808
877 V A 0.0000
878 L A 0.4540
879 H A -0.2681
880 Q A -1.2904
881 D A -1.4298
882 W A 0.0000
883 L A -1.0622
884 N A -2.1779
885 G A -2.2022
886 K A -2.2559
887 E A -2.2908
888 Y A 0.0000
889 K A -1.5438
890 C A 0.0000
891 K A -1.4815
892 V A 0.0000
893 S A -1.4646
894 N A 0.0000
895 K A -2.6127
896 A A -1.3146
897 L A -0.6219
898 P A -0.4976
899 A A -0.4322
900 P A -0.8891
901 I A -0.5829
902 E A -1.9197
903 K A -1.1834
904 T A -0.9944
905 I A -0.2689
906 S A -1.2327
907 K A -1.3381
908 A A -1.1724
909 K A -2.3534
910 G A -1.9843
911 Q A -2.1362
912 P A -1.7840
913 R A -2.1425
914 E A -2.6978
915 P A 0.0000
916 Q A -1.4093
917 V A 0.0000
918 Y A 0.0000
919 T A -0.8001
920 L A 0.0000
921 P A -0.3897
922 P A -0.8839
923 S A 0.0000
924 R A -2.6832
925 D A -2.8592
926 E A 0.0000
927 L A -1.9510
928 T A -1.7009
929 K A -2.3269
930 N A -2.5524
931 Q A -2.3300
932 V A 0.0000
933 S A 0.0000
934 L A 0.0000
935 S A 0.0000
936 C A 0.0000
937 A A 0.0000
938 V A 0.0000
939 K A -0.5174
940 G A -0.9510
941 F A 0.0000
942 Y A -1.0151
943 P A 0.0000
944 S A -0.1458
945 D A -1.0728
946 I A 0.0000
947 A A -0.6283
948 V A 0.0000
949 E A -1.0158
950 W A 0.0000
951 E A -1.7427
952 S A 0.0000
953 N A -1.8853
954 G A -1.7667
955 Q A -2.2576
956 P A -1.8490
957 E A 0.0000
958 N A -1.9856
959 N A -1.4395
960 Y A -0.9694
961 K A -0.9594
962 T A -0.3528
963 T A 0.0000
964 P A -0.0778
965 P A 0.2018
966 V A 0.6842
967 L A 1.1120
968 D A -0.2344
969 S A -1.0641
970 D A -1.5022
971 G A -0.6131
972 S A 0.0000
973 F A 0.3349
974 F A 0.0000
975 L A 0.0000
976 V A 0.0000
977 S A 0.0000
978 K A 0.0000
979 L A 0.0000
980 T A -0.9055
981 V A 0.0000
982 D A -2.4611
983 K A -2.5629
984 S A -2.1672
985 R A -1.9647
986 W A 0.0000
987 Q A -2.3356
988 Q A -2.1530
989 G A -1.2188
990 N A -0.9605
991 V A -0.0265
992 F A 0.0000
993 S A -0.9584
994 C A 0.0000
995 S A 0.0000
996 V A 0.0000
997 M A 0.0000
998 H A 0.0000
999 E A -1.1269
1000 A A -1.5832
1001 L A 0.0000
1002 H A -1.8359
1003 N A -1.7171
1004 H A -1.2484
1005 Y A -0.4745
1006 T A -0.7483
1007 Q A -1.0893
1008 K A -1.1280
1009 S A -0.5869
1010 L A 0.0000
1011 S A -0.2494
1012 L A -0.4113
1013 S A -0.7736
1014 P A -1.3334
1015 G A -1.6069
1016 K A -2.4207
1017 G A -1.8854
1018 G A -1.7802
1019 S A -1.7391
1020 H A -2.1811
1021 H A -2.4853
1022 H A -2.6570
1023 H A -2.7480
1024 H A -2.7189
1025 H A -2.6111
1026 H A -2.3514
1027 H A -1.8674
Download PDB file
View in 3Dmol

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 -0.6716 5.138 View CSV PDB
4.5 -0.7216 5.138 View CSV PDB
5.0 -0.7803 5.138 View CSV PDB
5.5 -0.834 5.138 View CSV PDB
6.0 -0.869 5.138 View CSV PDB
6.5 -0.8773 5.138 View CSV PDB
7.0 -0.863 5.138 View CSV PDB
7.5 -0.8357 5.138 View CSV PDB
8.0 -0.8015 5.138 View CSV PDB
8.5 -0.7617 5.138 View CSV PDB
9.0 -0.716 5.138 View CSV PDB