Project name: dcef67388a46e0e

Status: done

Started: 2026-02-13 18:33:35
Chain sequence(s) A: MRVLACLLAALVGIQAVERLRLADGPHGCAGRLEVWHGGRWGTVCDDGWDLRDAAVACRQLGCGGALAAPGGAFFGEGAGPVWLSELACRGNEGQLGLCHHRGWKAHICSHEEDAGVVCAGQRVANSRDDSTSPLDGAPWPGLLLELSPSTEEPLVTHAPRPAGNPQNASRKKSPRPKQAKSTRAPLLTTGAPRQERLRLVSGPHRCAGRLEVWHGGRWGTVCDDGWDLRDAAVACRELGCGGALAAPGGARFGPGAGPVWMDDVGCGGGEQALRDCPRSPWGRSNCDHSEDAGLVCTGPAPRLRLADGPHGCAGRLEVWHGGRWGSVCDDAWDLRDAAVACRELGCGGALAAPGGAFFGEGSGPIILDDLRCRGNETALRFCPARPWGQHDCHHREDAGAVCDGMPLGYVPPTAPTDSNNSTPREAASRPPSTMTSQAPGTAGVSPPPASPTVLWEPGPEAGSPQLRLVAGPSKCSGRLEVWHDQRWGTVCDDSWDMRDSAVVCRELGCGGPQQPDPAAGRFGWGAGPIWLDDVGCVGTEASLSDCPAAPWGKHNCAHNEDVGVTCTGPPGLDSISDPFSWSWIPGLGRDRDAWLPGELATKPSASVTASVLEKTTTKAPGKMPKSTKKWVTKNAKRPTTQPPVMPTTKHSRAQSPPDLTSQTTAALTTEASRRPTSEFTRRPTTEAPQRWTSHTTATLTPQAPRERTTKTMAMLTTQGPQEMTSESTIKSIPQASLEPSAEIPEGSPESPKDPAPSPSVSTTGESGLFRVRLADGPNRCAGRLEVWHAGRWGTVCDDNWDLRDATVACWELGCGKVRPRVGKTHYGPGTGPIWLDDMGCKGSEASLSDCPSGAWGKHNCDHEEDVGLTCTGYTDYDDYPPWTWDPTSREDLAKGTTTAGVPGHTLPWRTTRRPGSSSPAIRRLPDTGSKDGYKLPWTWDTPSGRGLAEGTPTAGKLGPTLGAGTTRSPGSPPTLRVHGDTGSPRKPWPERRPPRPAATRTAPPTPSPGPSASPGPPGPALTSDSSRELTPHSALTSEATSDAPDTSPPTPDPASRTNPDLILTSPDFALSTPDSSVVPALTPEPSPTPLPTLPKELTSDPSTPSEVTSLSPTSEQVPESDTTPDLDTTPYSSTVSEYSRSPDPSPSPHPTTTPDPTMAPDPITTLNPTVTPHFPTTPHPTTTPHPTTITHSTMIPDPTTTPQPFTTITHSTMIPDPTTTPQPFTTMQPTTTPHSTTPHPTTTPHPTTITHSTMIPDPTTTPQPFTTMQPTTMPHPTTTPHPTTTPHPTTTPHPTTTPHPTMTPDPTTTPYPTTTPDPTTTPHPTTPDPSSTPVITTVSLPTSLGTELSSPTLAPTVKPSLHPQLTFTAPAPHTSTSQIPTLEPSPALESSPSRSSTATSMDPLSTEDFKPPRSQSPNLTPPPTHTPHSASDLTVSPDPLLSPTAHPLDHPPLDPLTLGPTPGQSPGPHGPCVAPTPPVRVMACEPPALVELVAAVRDVGGQLQRLTQVVEQERQERQALLLGLTQLVEAARGLGQLGEAVKRLAEMAWTTSMPAPTTTTPEEEERPLRGDV
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 partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:20)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:20)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:15:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dcef67388a46e0e/tmp/folded.pdb                (00:15:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:31:49)
Show buried residues

Minimal score value
-4.9524
Maximal score value
3.99
Average score
-0.6398
Total score value
-1006.4677

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 1.6069
2 R A 0.5076
3 V A 2.7234
4 L A 3.3870
5 A A 2.5496
6 C A 2.9276
7 L A 3.7954
8 L A 3.9900
9 A A 3.0559
10 A A 2.7023
11 L A 3.7012
12 V A 3.4946
13 G A 2.2938
14 I A 2.4859
15 Q A 0.5750
16 A A 0.4925
17 V A 1.0721
18 E A -0.4347
19 R A -1.4709
20 L A 0.0000
21 R A -1.1268
22 L A -0.7991
23 A A -1.4244
24 D A -2.2459
25 G A -1.2300
26 P A -1.2136
27 H A -1.3136
28 G A -1.1590
29 C A -0.9465
30 A A 0.0000
31 G A 0.0000
32 R A 0.0000
33 L A 0.0000
34 E A 0.0000
35 V A 0.0000
36 W A -0.3697
37 H A -0.7408
38 G A -0.9770
39 G A -1.0314
40 R A -1.6064
41 W A -0.8387
42 G A 0.0000
43 T A 0.0000
44 V A 0.0000
45 C A 0.0000
46 D A -1.8469
47 D A -1.8571
48 G A -1.6862
49 W A 0.0000
50 D A -1.2366
51 L A -0.2702
52 R A -2.3129
53 D A 0.0000
54 A A 0.0000
55 A A -1.3679
56 V A 0.0000
57 A A 0.0000
58 C A 0.0000
59 R A -2.0731
60 Q A -1.6776
61 L A -1.3145
62 G A -1.0863
63 C A 0.0000
64 G A -1.2207
65 G A -0.9373
66 A A -0.2695
67 L A 0.5019
68 A A 0.2278
69 A A -0.0640
70 P A -0.2313
71 G A -1.1720
72 G A -1.7263
73 A A -1.7938
74 F A -0.7054
75 F A 0.0000
76 G A -1.9980
77 E A -2.9208
78 G A -1.7303
79 A A -0.6196
80 G A -0.6518
81 P A 0.0000
82 V A 0.0000
83 W A -0.8306
84 L A 0.0000
85 S A 0.0000
86 E A -2.5970
87 L A 0.0000
88 A A -1.7444
89 C A 0.0000
90 R A -2.7415
91 G A -2.4900
92 N A -2.5482
93 E A 0.0000
94 G A -1.1208
95 Q A -0.9726
96 L A 0.0000
97 G A 0.1801
98 L A 0.9169
99 C A 0.0000
100 H A -1.5745
101 H A -2.0046
102 R A -2.6699
103 G A -1.5989
104 W A -0.9422
105 K A -1.5730
106 A A -1.0741
107 H A -0.3234
108 I A 1.5226
109 C A 0.0000
110 S A -0.9687
111 H A -2.2464
112 E A -3.0470
113 E A -2.2720
114 D A 0.0000
115 A A 0.0000
116 G A 0.0000
117 V A 0.0000
118 V A 0.0000
119 C A 0.0000
120 A A -0.8336
121 G A -1.2667
122 Q A -1.7700
123 R A -1.9820
124 V A -0.1047
125 A A -0.7113
126 N A -1.8083
127 S A -2.1652
128 R A -3.7217
129 D A -3.8785
130 D A -3.3556
131 S A -2.0382
132 T A -0.8949
133 S A -0.2927
134 P A 0.1940
135 L A 0.4864
136 D A -1.1615
137 G A -1.0392
138 A A -0.2426
139 P A 0.1872
140 W A 1.0257
141 P A 0.7483
142 G A 1.0820
143 L A 2.4440
144 L A 2.5085
145 L A 1.9651
146 E A 0.1122
147 L A 0.7891
148 S A -0.0230
149 P A -0.1534
150 S A -0.7756
151 T A -1.4808
152 E A -2.9545
153 E A -2.6789
154 P A -0.4432
155 L A 1.9570
156 V A 2.3259
157 T A 0.7158
158 H A -0.6924
159 A A -1.0270
160 P A -1.3842
161 R A -2.1869
162 P A -1.4049
163 A A -0.9727
164 G A -1.1397
165 N A -1.8709
166 P A -1.8918
167 Q A -2.2751
168 N A -2.0021
169 A A -1.2696
170 S A -1.6833
171 R A -3.1674
172 K A -3.5632
173 K A -3.0573
174 S A -1.9820
175 P A -1.7032
176 R A -2.7293
177 P A -2.6075
178 K A -2.8322
179 Q A -2.7788
180 A A -1.7988
181 K A -2.1102
182 S A -1.6293
183 T A -1.3941
184 R A -1.9557
185 A A -0.6835
186 P A 0.3448
187 L A 2.1755
188 L A 2.2067
189 T A 0.8373
190 T A 0.1911
191 G A -0.5933
192 A A -0.9394
193 P A -1.9912
194 R A -3.2175
195 Q A -3.3756
196 E A -3.2867
197 R A -2.3302
198 L A 0.0000
199 R A -1.4422
200 L A -0.4590
201 V A -0.1993
202 S A -0.5966
203 G A -0.8481
204 P A -0.8510
205 H A -1.4653
206 R A -2.1801
207 C A 0.0000
208 A A 0.0000
209 G A 0.0000
210 R A 0.0000
211 L A 0.0000
212 E A 0.0000
213 V A 0.0000
214 W A -1.0935
215 H A -0.9665
216 G A -1.2116
217 G A -1.4807
218 R A -2.0499
219 W A -0.9643
220 G A 0.0000
221 T A 0.0000
222 V A 0.0000
223 C A 0.0000
224 D A -2.1255
225 D A -2.9119
226 G A -2.1967
227 W A 0.0000
228 D A -1.3243
229 L A -0.0775
230 R A -1.9498
231 D A 0.0000
232 A A 0.0000
233 A A -0.7824
234 V A 0.0000
235 A A 0.0000
236 C A 0.0000
237 R A -1.1821
238 E A 0.0000
239 L A 0.0000
240 G A -1.0793
241 C A 0.0000
242 G A -0.7066
243 G A -0.4456
244 A A 0.1236
245 L A 1.0930
246 A A 0.4928
247 A A -0.1542
248 P A 0.0000
249 G A -1.5885
250 G A -2.0073
251 A A 0.0000
252 R A -2.1992
253 F A -0.9017
254 G A -1.0283
255 P A -1.2163
256 G A -0.5888
257 A A -0.4501
258 G A -0.8449
259 P A -0.9389
260 V A -0.9037
261 W A -0.5698
262 M A 0.0000
263 D A 0.0000
264 D A -3.1153
265 V A 0.0000
266 G A -1.9102
267 C A 0.0000
268 G A -1.2984
269 G A -1.6155
270 G A -1.6434
271 E A -2.1002
272 Q A -2.0353
273 A A -1.8604
274 L A 0.0000
275 R A -1.7793
276 D A -2.5847
277 C A 0.0000
278 P A -1.4861
279 R A -1.7472
280 S A -1.4345
281 P A -1.1465
282 W A -0.7299
283 G A -1.3229
284 R A -2.4309
285 S A -2.3148
286 N A -2.5143
287 C A -2.2401
288 D A -2.5397
289 H A -1.6907
290 S A -1.8581
291 E A -2.5904
292 D A 0.0000
293 A A 0.0000
294 G A 0.0000
295 L A 0.0000
296 V A 0.4858
297 C A 0.0000
298 T A 0.0730
299 G A 0.0000
300 P A -1.1265
301 A A -0.8306
302 P A -1.1560
303 R A -1.9231
304 L A 0.0000
305 R A -1.3201
306 L A -0.7331
307 A A -1.2809
308 D A -2.0705
309 G A -1.0426
310 P A -0.8107
311 H A -0.8154
312 G A -0.9473
313 C A -0.6211
314 A A 0.0000
315 G A 0.0000
316 R A 0.0000
317 L A 0.0000
318 E A 0.0000
319 V A 0.0000
320 W A -1.0836
321 H A -1.4412
322 G A -1.3566
323 G A -1.5452
324 R A -2.1378
325 W A -1.1958
326 G A 0.0000
327 S A 0.0000
328 V A 0.0000
329 C A 0.0000
330 D A -1.8214
331 D A -2.3118
332 A A -1.4521
333 W A 0.0000
334 D A -2.0015
335 L A -1.1095
336 R A -3.0483
337 D A 0.0000
338 A A 0.0000
339 A A -1.5436
340 V A 0.0000
341 A A 0.0000
342 C A 0.0000
343 R A -0.7847
344 E A -0.9303
345 L A -0.5983
346 G A -0.0990
347 C A 0.0000
348 G A -0.2603
349 G A -0.8589
350 A A -0.8893
351 L A -0.3007
352 A A -0.2477
353 A A -0.2513
354 P A 0.0348
355 G A -0.8781
356 G A -1.3304
357 A A 0.0000
358 F A -0.0825
359 F A -0.6289
360 G A 0.0000
361 E A -2.1828
362 G A 0.0000
363 S A -0.8239
364 G A -0.8801
365 P A -1.0579
366 I A 0.0000
367 I A 0.0000
368 L A 0.0000
369 D A 0.0000
370 D A -1.8121
371 L A 0.0000
372 R A -2.9367
373 C A 0.0000
374 R A -3.1304
375 G A -2.7911
376 N A -2.1158
377 E A 0.0000
378 T A -0.3674
379 A A 0.0000
380 L A 0.0000
381 R A 0.1785
382 F A 0.5699
383 C A 0.0000
384 P A -1.0254
385 A A -0.8638
386 R A -1.1561
387 P A -0.8437
388 W A -0.6369
389 G A -1.3897
390 Q A -2.0660
391 H A -2.3811
392 D A -2.7696
393 C A 0.0000
394 H A -2.3082
395 H A -1.9501
396 R A -2.0424
397 E A -2.4806
398 D A 0.0000
399 A A 0.0000
400 G A 0.0000
401 A A 0.0000
402 V A -0.1594
403 C A 0.0000
404 D A -1.6522
405 G A -0.7004
406 M A 0.4228
407 P A 0.5041
408 L A 1.8348
409 G A 1.5864
410 Y A 2.3428
411 V A 2.3511
412 P A 0.7911
413 P A 0.2741
414 T A -0.0307
415 A A -0.5434
416 P A -0.8763
417 T A -1.2853
418 D A -2.4522
419 S A -2.1221
420 N A -2.5640
421 N A -2.3730
422 S A -1.3713
423 T A -1.1122
424 P A -1.7271
425 R A -3.0062
426 E A -2.8951
427 A A -1.4341
428 A A -1.0447
429 S A -1.1629
430 R A -2.1077
431 P A -1.3680
432 P A -0.8706
433 S A -0.2020
434 T A 0.2393
435 M A 0.8864
436 T A 0.1567
437 S A -0.6018
438 Q A -1.3477
439 A A -0.8033
440 P A -0.7192
441 G A -0.6005
442 T A -0.4088
443 A A 0.0490
444 G A 0.3580
445 V A 1.4031
446 S A 0.3013
447 P A -0.1680
448 P A -0.5550
449 P A -0.5079
450 A A -0.3104
451 S A -0.1947
452 P A 0.2872
453 T A 1.1798
454 V A 2.5446
455 L A 2.6182
456 W A 1.5668
457 E A -0.3301
458 P A -0.8809
459 G A -1.6655
460 P A -1.8028
461 E A -2.2138
462 A A -1.2591
463 G A -1.1794
464 S A -1.2795
465 P A -1.3013
466 Q A -1.7837
467 L A 0.0000
468 R A -0.9893
469 L A -0.4062
470 V A -0.0322
471 A A -0.2307
472 G A -0.5459
473 P A -0.6100
474 S A -1.2650
475 K A -1.7382
476 C A -0.9678
477 S A 0.0000
478 G A 0.0000
479 R A 0.0000
480 L A 0.0000
481 E A 0.0000
482 V A 0.0000
483 W A 0.0000
484 H A -1.9194
485 D A -2.7310
486 Q A -2.6318
487 R A -2.2199
488 W A -1.3443
489 G A 0.0000
490 T A 0.0000
491 V A 0.0000
492 C A 0.0000
493 D A -1.8340
494 D A -2.4076
495 S A -1.7124
496 W A -1.6625
497 D A -1.6793
498 M A -1.2073
499 R A -1.4443
500 D A 0.0000
501 S A -1.1776
502 A A -1.0466
503 V A 0.0000
504 V A 0.0000
505 C A 0.0000
506 R A -1.4513
507 E A -1.1191
508 L A -0.9639
509 G A -0.9747
510 C A 0.0000
511 G A -1.1361
512 G A -1.2025
513 P A -1.2142
514 Q A -1.5014
515 Q A -1.8008
516 P A -1.4181
517 D A -1.3735
518 P A -1.4184
519 A A -1.0727
520 A A -1.3865
521 G A -1.2167
522 R A -1.2957
523 F A 0.0000
524 G A -0.4629
525 W A -0.1808
526 G A 0.0000
527 A A -0.0344
528 G A -0.5135
529 P A -0.6349
530 I A 0.0000
531 W A -0.7119
532 L A 0.0000
533 D A 0.0000
534 D A -2.7779
535 V A 0.0000
536 G A -1.0259
537 C A 0.0000
538 V A 1.0652
539 G A -0.2621
540 T A -0.2597
541 E A -0.7856
542 A A -0.7698
543 S A -1.1076
544 L A 0.0000
545 S A -1.2856
546 D A -1.9820
547 C A -0.8024
548 P A -0.8563
549 A A -1.2207
550 A A -1.2949
551 P A -0.8899
552 W A -0.5479
553 G A -1.3929
554 K A -2.4208
555 H A -2.3023
556 N A -2.2859
557 C A -1.7774
558 A A -0.8828
559 H A -0.8068
560 N A -1.6373
561 E A -1.9333
562 D A 0.0000
563 V A 0.0000
564 G A -0.4647
565 V A 0.0000
566 T A -0.8635
567 C A 0.0000
568 T A -0.7552
569 G A -0.9374
570 P A -0.6537
571 P A -0.6188
572 G A -0.4293
573 L A 0.6790
574 D A -0.8984
575 S A 0.0376
576 I A 1.1805
577 S A -0.0901
578 D A -0.8662
579 P A 0.1228
580 F A 1.4341
581 S A 1.0179
582 W A 1.8118
583 S A 1.5631
584 W A 2.1607
585 I A 2.6257
586 P A 1.0146
587 G A 0.6606
588 L A 0.6728
589 G A -0.9579
590 R A -3.1718
591 D A -4.0554
592 R A -3.8750
593 D A -2.8061
594 A A -0.2948
595 W A 1.3445
596 L A 1.8903
597 P A 0.2996
598 G A -0.8294
599 E A -1.2995
600 L A 0.5495
601 A A 0.1041
602 T A -0.6312
603 K A -1.9134
604 P A -1.3286
605 S A -0.5368
606 A A 0.2270
607 S A 0.6135
608 V A 1.6193
609 T A 0.9228
610 A A 0.6714
611 S A 1.0295
612 V A 2.0094
613 L A 0.9497
614 E A -1.4134
615 K A -2.3096
616 T A -1.4817
617 T A -0.8217
618 T A -1.1307
619 K A -1.7839
620 A A -1.0758
621 P A -1.0944
622 G A -1.2132
623 K A -1.7128
624 M A -0.4044
625 P A -1.0440
626 K A -1.8848
627 S A -1.6675
628 T A -1.7440
629 K A -2.3031
630 K A -1.8114
631 W A 0.5179
632 V A 0.6229
633 T A -0.5883
634 K A -2.0961
635 N A -2.4414
636 A A -2.1139
637 K A -2.8815
638 R A -2.8156
639 P A -1.8322
640 T A -1.2071
641 T A -1.0795
642 Q A -1.2003
643 P A -0.5320
644 P A 0.4238
645 V A 1.8420
646 M A 1.7081
647 P A 0.5973
648 T A -0.5115
649 T A -1.2756
650 K A -2.6102
651 H A -2.5948
652 S A -2.0249
653 R A -2.2227
654 A A -1.4842
655 Q A -1.8923
656 S A -0.9800
657 P A -0.9053
658 P A -0.9090
659 D A -1.1653
660 L A 0.2806
661 T A -0.1203
662 S A -0.6806
663 Q A -1.2015
664 T A -0.7245
665 T A -0.2969
666 A A 0.3725
667 A A 0.5463
668 L A 1.0348
669 T A -0.7363
670 T A -1.7801
671 E A -2.8763
672 A A -1.6305
673 S A -1.7880
674 R A -2.8779
675 R A -2.9158
676 P A -1.6008
677 T A -1.0442
678 S A -0.9382
679 E A -1.1069
680 F A 0.8587
681 T A -0.1727
682 R A -1.8779
683 R A -2.6861
684 P A -1.8217
685 T A -1.1016
686 T A -1.2155
687 E A -1.8983
688 A A -1.2462
689 P A -1.5866
690 Q A -2.0732
691 R A -1.9917
692 W A -0.0332
693 T A -0.1355
694 S A -0.5072
695 H A -1.1579
696 T A -0.6459
697 T A -0.1151
698 A A 0.3044
699 T A 0.7690
700 L A 1.2049
701 T A 0.1598
702 P A -0.5818
703 Q A -1.2508
704 A A -1.3353
705 P A -1.7882
706 R A -3.3478
707 E A -3.7815
708 R A -3.1318
709 T A -1.6639
710 T A -1.3152
711 K A -1.5836
712 T A -0.4292
713 M A 0.9086
714 A A 1.3472
715 M A 1.9328
716 L A 1.4471
717 T A -0.0308
718 T A -1.2365
719 Q A -2.0425
720 G A -1.7757
721 P A -1.6654
722 Q A -2.2117
723 E A -1.5869
724 M A 0.0042
725 T A 0.1055
726 S A -0.8843
727 E A -1.9362
728 S A -0.8288
729 T A 0.2265
730 I A 1.0888
731 K A -0.4359
732 S A 0.0299
733 I A 1.0372
734 P A 0.0823
735 Q A -0.6464
736 A A -0.3486
737 S A -0.0926
738 L A 0.3159
739 E A -1.2898
740 P A -1.0036
741 S A -0.8267
742 A A -0.8561
743 E A -1.0470
744 I A 0.3597
745 P A -0.5079
746 E A -1.8889
747 G A -1.5634
748 S A -1.3564
749 P A -1.4023
750 E A -2.3738
751 S A -1.9072
752 P A -2.0273
753 K A -3.0111
754 D A -2.8343
755 P A -1.5986
756 A A -0.6641
757 P A -0.6469
758 S A -0.3371
759 P A -0.1047
760 S A 0.5326
761 V A 1.4426
762 S A 0.4731
763 T A -0.1954
764 T A -0.6302
765 G A -1.5429
766 E A -2.0246
767 S A -1.0079
768 G A -0.5731
769 L A 0.6394
770 F A 0.1204
771 R A -1.0733
772 V A -0.8308
773 R A -1.2782
774 L A -1.2326
775 A A -1.4878
776 D A -2.3167
777 G A -1.7398
778 P A -1.6522
779 N A -2.2727
780 R A -2.7180
781 C A 0.0000
782 A A 0.0000
783 G A 0.0000
784 R A 0.0000
785 L A 0.0000
786 E A 0.0000
787 V A 0.0000
788 W A -0.5425
789 H A -0.6622
790 A A -0.5888
791 G A -1.1402
792 R A -1.9181
793 W A -0.9506
794 G A 0.0000
795 T A 0.0000
796 V A 0.0000
797 C A 0.0000
798 D A -2.6110
799 D A -3.2617
800 N A -2.8270
801 W A 0.0000
802 D A -1.8868
803 L A -1.2126
804 R A -2.2684
805 D A 0.0000
806 A A 0.0000
807 T A 0.0000
808 V A 0.0000
809 A A 0.0000
810 C A 0.0000
811 W A 0.0415
812 E A -0.4929
813 L A -0.6504
814 G A -0.5211
815 C A 0.0000
816 G A -0.9515
817 K A -1.2932
818 V A 0.0000
819 R A -1.7642
820 P A -1.2398
821 R A -1.1488
822 V A -0.8168
823 G A -1.5997
824 K A -2.4031
825 T A -1.9359
826 H A -1.8693
827 Y A -1.2465
828 G A -1.6883
829 P A -2.0910
830 G A -1.1932
831 T A -0.5001
832 G A -0.6629
833 P A -0.9447
834 I A 0.0000
835 W A -0.4609
836 L A 0.0000
837 D A 0.0000
838 D A -3.0084
839 M A 0.0000
840 G A -1.9402
841 C A 0.0000
842 K A -2.4196
843 G A -1.7504
844 S A -1.2895
845 E A -1.4253
846 A A -0.5367
847 S A -0.8883
848 L A 0.0000
849 S A -1.2482
850 D A -2.0192
851 C A -1.4388
852 P A -1.2567
853 S A -1.2053
854 G A -1.1896
855 A A -0.7519
856 W A -0.3143
857 G A -1.0429
858 K A -2.1400
859 H A -2.5931
860 N A -2.7022
861 C A 0.0000
862 D A -3.0631
863 H A -2.5448
864 E A -3.4740
865 E A -3.3224
866 D A 0.0000
867 V A 0.0000
868 G A 0.0000
869 L A 0.0000
870 T A -1.0566
871 C A 0.0000
872 T A -0.6319
873 G A -0.9210
874 Y A -0.2075
875 T A -0.9599
876 D A -1.9518
877 Y A -0.6096
878 D A -2.2184
879 D A -2.3883
880 Y A -0.2863
881 P A -0.1128
882 P A 0.1330
883 W A 1.1865
884 T A 0.5048
885 W A 0.4506
886 D A -1.2471
887 P A -1.3631
888 T A -1.5059
889 S A -2.0686
890 R A -3.1137
891 E A -3.2236
892 D A -2.5432
893 L A -0.5317
894 A A -0.9966
895 K A -1.7624
896 G A -1.0954
897 T A -0.7950
898 T A -0.4170
899 T A 0.0360
900 A A 0.4018
901 G A 0.6247
902 V A 1.1305
903 P A -0.2214
904 G A -1.1413
905 H A -0.8415
906 T A 0.0540
907 L A 1.4388
908 P A 0.9027
909 W A 0.5192
910 R A -1.5273
911 T A -1.1246
912 T A -1.8665
913 R A -3.0570
914 R A -2.9937
915 P A -1.8349
916 G A -1.1365
917 S A -0.6870
918 S A -0.6293
919 S A -0.4894
920 P A 0.0146
921 A A 0.5887
922 I A 0.7626
923 R A -1.4610
924 R A -1.6381
925 L A -0.2967
926 P A -0.6618
927 D A -1.6956
928 T A -1.2500
929 G A -1.3534
930 S A -1.6734
931 K A -2.8944
932 D A -2.6556
933 G A -1.4261
934 Y A 0.2089
935 K A -0.4601
936 L A 1.1101
937 P A 0.9456
938 W A 1.4468
939 T A 0.8426
940 W A 0.4925
941 D A -1.1824
942 T A -0.8784
943 P A -0.8816
944 S A -1.0285
945 G A -1.7690
946 R A -2.0709
947 G A -0.8621
948 L A 0.6018
949 A A -0.3088
950 E A -1.7405
951 G A -1.4192
952 T A -0.8531
953 P A -0.4099
954 T A -0.2762
955 A A -0.6159
956 G A -1.0035
957 K A -1.1819
958 L A 0.1979
959 G A -0.1037
960 P A 0.0847
961 T A 0.5032
962 L A 1.1548
963 G A 0.1924
964 A A -0.0982
965 G A -0.6148
966 T A -0.8334
967 T A -1.1670
968 R A -2.1069
969 S A -1.3815
970 P A -1.0532
971 G A -0.8211
972 S A -0.6632
973 P A -0.4692
974 P A -0.3160
975 T A 0.3409
976 L A 0.7688
977 R A -0.4224
978 V A 0.2035
979 H A -1.2280
980 G A -1.7689
981 D A -2.2601
982 T A -1.5305
983 G A -1.3692
984 S A -1.1666
985 P A -1.7495
986 R A -2.9574
987 K A -2.5637
988 P A -1.4034
989 W A -0.5430
990 P A -1.5320
991 E A -2.8829
992 R A -3.5915
993 R A -3.2770
994 P A -2.0670
995 P A -1.6976
996 R A -2.1493
997 P A -1.3562
998 A A -0.4630
999 A A -0.4059
1000 T A -0.9288
1001 R A -1.9169
1002 T A -1.0444
1003 A A -0.6691
1004 P A -0.6364
1005 P A -0.4787
1006 T A -0.4381
1007 P A -0.5357
1008 S A -0.5930
1009 P A -0.7059
1010 G A -0.8259
1011 P A -0.6680
1012 S A -0.4531
1013 A A -0.2534
1014 S A -0.4720
1015 P A -0.6358
1016 G A -0.8361
1017 P A -0.8100
1018 P A -0.7753
1019 G A -0.7753
1020 P A -0.2374
1021 A A 0.6481
1022 L A 1.4458
1023 T A 0.2218
1024 S A -0.8558
1025 D A -2.0701
1026 S A -2.0357
1027 S A -2.1161
1028 R A -2.7049
1029 E A -2.2127
1030 L A 0.0727
1031 T A -0.0059
1032 P A -0.4462
1033 H A -0.8272
1034 S A -0.4350
1035 A A 0.3758
1036 L A 1.0781
1037 T A 0.0933
1038 S A -0.7364
1039 E A -1.7466
1040 A A -1.0305
1041 T A -0.9732
1042 S A -1.1873
1043 D A -2.1358
1044 A A -1.5863
1045 P A -1.6138
1046 D A -2.1729
1047 T A -1.1606
1048 S A -0.8324
1049 P A -0.5218
1050 P A -0.5589
1051 T A -0.7369
1052 P A -1.1543
1053 D A -1.9909
1054 P A -1.3254
1055 A A -0.9016
1056 S A -1.1298
1057 R A -2.5146
1058 T A -2.1737
1059 N A -2.7238
1060 P A -1.7886
1061 D A -1.1255
1062 L A 2.0851
1063 I A 3.1397
1064 L A 2.7305
1065 T A 0.7467
1066 S A -0.2019
1067 P A -0.6523
1068 D A -0.6671
1069 F A 1.1920
1070 A A 1.2463
1071 L A 1.5888
1072 S A 0.5708
1073 T A -0.3280
1074 P A -1.0893
1075 D A -2.0963
1076 S A -0.8186
1077 S A 0.5984
1078 V A 2.3996
1079 V A 2.4198
1080 P A 1.4077
1081 A A 1.1713
1082 L A 1.4418
1083 T A 0.0591
1084 P A -0.9917
1085 E A -2.1595
1086 P A -1.4988
1087 S A -0.8729
1088 P A -0.5092
1089 T A -0.0484
1090 P A 0.3303
1091 L A 1.2562
1092 P A 0.8151
1093 T A 0.8181
1094 L A 0.9530
1095 P A -0.5785
1096 K A -2.1679
1097 E A -2.0853
1098 L A 0.2285
1099 T A -0.2793
1100 S A -1.7431
1101 D A -2.8871
1102 P A -1.7633
1103 S A -1.1267
1104 T A -0.7816
1105 P A -0.7313
1106 S A -1.1814
1107 E A -1.6288
1108 V A -0.1487
1109 T A 0.0367
1110 S A 0.3505
1111 L A 1.2737
1112 S A 0.3339
1113 P A -0.1193
1114 T A -1.0325
1115 S A -1.7488
1116 E A -2.2424
1117 Q A -0.9848
1118 V A 0.4100
1119 P A -0.5137
1120 E A -2.1256
1121 S A -2.1969
1122 D A -2.3541
1123 T A -1.1413
1124 T A -0.9132
1125 P A -0.8446
1126 D A -1.5112
1127 L A -0.3179
1128 D A -1.4962
1129 T A -0.9298
1130 T A -0.3424
1131 P A 0.2611
1132 Y A 1.0293
1133 S A 0.2547
1134 S A 0.2806
1135 T A 0.6516
1136 V A 1.0284
1137 S A -0.2413
1138 E A -1.1786
1139 Y A -0.2945
1140 S A -1.1694
1141 R A -2.2079
1142 S A -1.6497
1143 P A -1.6610
1144 D A -2.1210
1145 P A -1.3523
1146 S A -0.8556
1147 P A -0.5840
1148 S A -0.7715
1149 P A -0.9554
1150 H A -1.3189
1151 P A -0.9414
1152 T A -0.4498
1153 T A -0.2437
1154 T A -0.6834
1155 P A -1.2179
1156 D A -2.0670
1157 P A -0.9908
1158 T A -0.1027
1159 M A 0.9425
1160 A A 0.0095
1161 P A -0.9138
1162 D A -1.6123
1163 P A -0.3206
1164 I A 1.4644
1165 T A 1.1243
1166 T A 0.8232
1167 L A 0.8241
1168 N A -0.6755
1169 P A -0.2848
1170 T A 0.3372
1171 V A 1.6005
1172 T A 0.4259
1173 P A 0.0087
1174 H A -0.1440
1175 F A 1.2289
1176 P A 0.4249
1177 T A 0.0925
1178 T A -0.4457
1179 P A -0.8212
1180 H A -1.2803
1181 P A -0.9104
1182 T A -0.4486
1183 T A -0.2407
1184 T A -0.5152
1185 P A -0.8416
1186 H A -1.2934
1187 P A -0.9206
1188 T A -0.0312
1189 T A 0.6803
1190 I A 1.7226
1191 T A 0.4954
1192 H A -0.6427
1193 S A -0.3856
1194 T A 0.5510
1195 M A 1.6737
1196 I A 1.8553
1197 P A 0.0671
1198 D A -1.3916
1199 P A -1.1373
1200 T A -0.7445
1201 T A -0.4602
1202 T A -0.5266
1203 P A -0.9297
1204 Q A -1.0577
1205 P A -0.0599
1206 F A 1.5115
1207 T A 1.1816
1208 T A 1.2307
1209 I A 1.6744
1210 T A 0.4672
1211 H A -0.5727
1212 S A -0.3076
1213 T A 0.6618
1214 M A 1.5991
1215 I A 1.9126
1216 P A -0.0460
1217 D A -1.4494
1218 P A -1.1837
1219 T A -0.6631
1220 T A -0.4510
1221 T A -0.5756
1222 P A -0.9557
1223 Q A -1.0466
1224 P A -0.0326
1225 F A 1.4931
1226 T A 0.8836
1227 T A 0.5027
1228 M A 0.3713
1229 Q A -0.8840
1230 P A -0.7713
1231 T A -0.5256
1232 T A -0.3546
1233 T A -0.5415
1234 P A -0.9033
1235 H A -1.2730
1236 S A -0.8417
1237 T A -0.5385
1238 T A -0.5121
1239 P A -0.9173
1240 H A -1.2793
1241 P A -0.8295
1242 T A -0.4615
1243 T A -0.2454
1244 T A -0.4752
1245 P A -0.8378
1246 H A -1.2915
1247 P A -0.9155
1248 T A -0.0499
1249 T A 0.7020
1250 I A 1.7405
1251 T A 0.3426
1252 H A -0.7594
1253 S A -0.5457
1254 T A 0.5244
1255 M A 1.7864
1256 I A 1.9071
1257 P A 0.1040
1258 D A -1.3705
1259 P A -1.1188
1260 T A -0.7534
1261 T A -0.4393
1262 T A -0.5680
1263 P A -0.9464
1264 Q A -1.0619
1265 P A -0.0658
1266 F A 1.5072
1267 T A 1.0383
1268 T A 0.5621
1269 M A 0.3783
1270 Q A -0.8614
1271 P A -0.6868
1272 T A -0.3099
1273 T A 0.1965
1274 M A 0.6385
1275 P A -0.2315
1276 H A -1.0250
1277 P A -0.8936
1278 T A -0.4724
1279 T A -0.2451
1280 T A -0.4689
1281 P A -0.8268
1282 H A -1.2896
1283 P A -0.9094
1284 T A -0.4549
1285 T A -0.3515
1286 T A -0.4723
1287 P A -0.8303
1288 H A -1.2646
1289 P A -0.8254
1290 T A -0.4585
1291 T A -0.2429
1292 T A -0.4735
1293 P A -0.8314
1294 H A -1.2668
1295 P A -0.8440
1296 T A -0.4772
1297 T A -0.3609
1298 T A -0.5531
1299 P A -0.8453
1300 H A -1.1752
1301 P A -0.6335
1302 T A 0.0165
1303 M A 0.5698
1304 T A -0.2397
1305 P A -0.9953
1306 D A -1.9904
1307 P A -1.3454
1308 T A -0.8420
1309 T A -0.3338
1310 T A 0.0679
1311 P A 0.2575
1312 Y A 0.9901
1313 P A 0.3516
1314 T A 0.1224
1315 T A -0.0816
1316 T A -0.7564
1317 P A -1.2437
1318 D A -2.0934
1319 P A -1.3933
1320 T A -0.6291
1321 T A -0.2535
1322 T A -0.4353
1323 P A -0.8424
1324 H A -1.2674
1325 P A -0.8705
1326 T A -0.4787
1327 T A -0.6521
1328 P A -1.2648
1329 D A -2.0919
1330 P A -1.3017
1331 S A -0.8960
1332 S A -0.4531
1333 T A -0.0048
1334 P A 0.8856
1335 V A 2.6985
1336 I A 2.8559
1337 T A 1.6843
1338 T A 1.1424
1339 V A 1.9150
1340 S A 1.4119
1341 L A 1.6572
1342 P A 0.4228
1343 T A 0.3288
1344 S A 0.3241
1345 L A 1.1510
1346 G A -0.0581
1347 T A -0.5141
1348 E A -1.2418
1349 L A 0.5117
1350 S A 0.0392
1351 S A -0.1806
1352 P A -0.1700
1353 T A 0.5212
1354 L A 1.4395
1355 A A 0.6380
1356 P A 0.4457
1357 T A 0.3587
1358 V A 0.8224
1359 K A -1.0578
1360 P A -0.5820
1361 S A -0.1273
1362 L A 0.8624
1363 H A -0.5538
1364 P A -0.7121
1365 Q A -0.7931
1366 L A 1.1369
1367 T A 1.3392
1368 F A 2.1799
1369 T A 0.8829
1370 A A 0.3047
1371 P A -0.2657
1372 A A -0.4279
1373 P A -0.7804
1374 H A -1.1848
1375 T A -0.7781
1376 S A -0.5289
1377 T A -0.3590
1378 S A -0.4540
1379 Q A -0.2533
1380 I A 1.1181
1381 P A 0.7803
1382 T A 0.5495
1383 L A 0.4683
1384 E A -1.2652
1385 P A -1.0901
1386 S A -0.8833
1387 P A -0.3024
1388 A A 0.2400
1389 L A 0.4912
1390 E A -1.1211
1391 S A -0.9671
1392 S A -0.8349
1393 P A -0.8449
1394 S A -1.3049
1395 R A -2.1376
1396 S A -1.2554
1397 S A -0.6980
1398 T A -0.2032
1399 A A -0.1057
1400 T A 0.0414
1401 S A -0.0956
1402 M A -0.0146
1403 D A -1.1359
1404 P A -0.2457
1405 L A 0.9116
1406 S A -0.0440
1407 T A -1.0556
1408 E A -2.4160
1409 D A -2.1792
1410 F A -0.1562
1411 K A -1.5724
1412 P A -1.4073
1413 P A -1.8093
1414 R A -2.6630
1415 S A -1.9472
1416 Q A -2.0537
1417 S A -1.4330
1418 P A -1.0289
1419 N A -0.7362
1420 L A 0.6663
1421 T A 0.2160
1422 P A -0.1449
1423 P A -0.5454
1424 P A -0.6807
1425 T A -0.7934
1426 H A -1.1661
1427 T A -0.9014
1428 P A -1.0081
1429 H A -1.2252
1430 S A -0.8106
1431 A A -0.6500
1432 S A -0.8709
1433 D A -0.9697
1434 L A 1.0299
1435 T A 1.2101
1436 V A 1.7566
1437 S A 0.0595
1438 P A -0.7047
1439 D A -1.4419
1440 P A -0.0979
1441 L A 1.5081
1442 L A 1.8420
1443 S A 0.7570
1444 P A 0.1073
1445 T A -0.3062
1446 A A -0.6101
1447 H A -0.9986
1448 P A -0.4785
1449 L A -0.0614
1450 D A -1.5620
1451 H A -1.6436
1452 P A -0.8657
1453 P A -0.1856
1454 L A 0.4697
1455 D A -0.9246
1456 P A -0.2005
1457 L A 1.3356
1458 T A 1.2884
1459 L A 1.5401
1460 G A 0.0973
1461 P A -0.2723
1462 T A -0.5108
1463 P A -0.7953
1464 G A -1.2209
1465 Q A -1.6329
1466 S A -1.1351
1467 P A -0.9013
1468 G A -0.9276
1469 P A -1.0931
1470 H A -1.4799
1471 G A -0.9919
1472 P A -0.0479
1473 C A 1.4826
1474 V A 2.0927
1475 A A 0.8744
1476 P A 0.0526
1477 T A -0.1975
1478 P A -0.2839
1479 P A 0.0588
1480 V A 1.1252
1481 R A 0.2539
1482 V A 1.7841
1483 M A 1.6914
1484 A A 0.6692
1485 C A 0.2767
1486 E A -0.9697
1487 P A -0.4764
1488 P A 0.0877
1489 A A 0.7722
1490 L A 2.0048
1491 V A 2.3342
1492 E A 0.6677
1493 L A 2.4283
1494 V A 2.5331
1495 A A 0.9282
1496 A A 0.9790
1497 V A 1.6094
1498 R A -1.0050
1499 D A -1.2687
1500 V A 0.4125
1501 G A -0.5606
1502 G A -1.3327
1503 Q A -1.0609
1504 L A 0.2900
1505 Q A -1.3458
1506 R A -1.2913
1507 L A 0.6348
1508 T A -0.3427
1509 Q A -1.5364
1510 V A 0.0803
1511 V A -0.7851
1512 E A -3.2705
1513 Q A -3.7553
1514 E A -4.3684
1515 R A -4.9524
1516 Q A -4.4260
1517 E A -4.4109
1518 R A -3.7309
1519 Q A -2.0135
1520 A A -0.4099
1521 L A 1.2049
1522 L A 2.0588
1523 L A 2.4488
1524 G A 2.0300
1525 L A 2.8168
1526 T A 1.6167
1527 Q A 0.1354
1528 L A 1.6880
1529 V A 1.0537
1530 E A -1.2770
1531 A A -0.3767
1532 A A -0.4864
1533 R A -2.0216
1534 G A -1.0403
1535 L A -0.4140
1536 G A -1.3909
1537 Q A -1.5635
1538 L A -0.3364
1539 G A -0.9505
1540 E A -2.1444
1541 A A -0.9975
1542 V A -0.0386
1543 K A -2.1587
1544 R A -2.1946
1545 L A 0.2399
1546 A A -0.4775
1547 E A -1.4163
1548 M A 0.3382
1549 A A 0.7108
1550 W A 1.0090
1551 T A 0.3659
1552 T A 0.2445
1553 S A 0.3125
1554 M A 0.8077
1555 P A 0.2589
1556 A A 0.0057
1557 P A -0.3246
1558 T A -0.2328
1559 T A -0.2096
1560 T A -0.2094
1561 T A -0.5684
1562 P A -1.5462
1563 E A -3.3243
1564 E A -4.1093
1565 E A -4.4789
1566 E A -4.1448
1567 R A -2.9074
1568 P A -1.5299
1569 L A -0.0110
1570 R A -1.5457
1571 G A -1.6581
1572 D A -1.6183
1573 V A 0.5897
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.2152 5.9877 View CSV PDB
4.5 0.1518 5.9372 View CSV PDB
5.0 0.0733 5.8824 View CSV PDB
5.5 -0.0068 5.8259 View CSV PDB
6.0 -0.0759 5.7816 View CSV PDB
6.5 -0.1271 5.7816 View CSV PDB
7.0 -0.1625 5.7816 View CSV PDB
7.5 -0.1892 5.7816 View CSV PDB
8.0 -0.2114 5.7816 View CSV PDB
8.5 -0.2282 5.7816 View CSV PDB
9.0 -0.2358 5.7816 View CSV PDB