Project name: NCOR1

Status: done

Started: 2026-01-30 13:05:28
Chain sequence(s) A: MSSSGYPPNQGAFSTEQSRYPPHSVQYTFPNTRHQQEFAVPDYRSSHLEVSQASQLLQQQQQQQLRRRPSLLSEFHPGSDRPQERRTSYEPFHPGPSPVDHDSLESKRPRLEQVSDSHFQRVSAAVLPLVHPLPEGLRASADAKKDPAFGGKHEAPSSPISGQPCGDDQNASPSKLSKEELIQSMDRVDREIAKVEQQILKLKKKQQQLEEEAAKPPEPEKPVSPPPVEQKHRSIVQIIYDENRKKAEEAHKIFEGLGPKVELPLYNQPSDTKVYHENIKTNQVMRKKLILFFKRRNHARKQREQKICQRYDQLMEAWEKKVDRIENNPRRKAKESKTREYYEKQFPEIRKQREQQERFQRVGQRGAGLSATIARSEHEISEIIDGLSEQENNEKQMRQLSVIPPMMFDAEQRRVKFINMNGLMEDPMKVYKDRQFMNVWTDHEKEIFKDKFIQHPKNFGLIASYLERKSVPDCVLYYYLTKKNENYKALVRRNYGKRRGRNQQIARPSQEEKVEEKEEDKAEKTEKKEEEKKDEEEKDEKEDSKENTKEKDKIDGTAEETEEREQATPRGRKTANSQGRRKGRITRSMTNEAAAASAAAAAATEEPPPPLPPPPEPISTEPVETSRWTEEEMEVAKKGLVEHGRNWAAIAKMVGTKSEAQCKNFYFNYKRRHNLDNLLQQHKQKTSRKPREERDVSQCESVASTVSAQEDEDIEASNEEENPEDSEVEAVKPSEDSPENATSRGNTEPAVELEPTTETAPSTSPSLAVPSTKPAEDESVETQVNDSISAETAEQMDVDQQEHSAEEGSVCDPPPATKADSVDVEVRVPENHASKVEGDNTKERDLDRASEKVEPRDEDLVVAQQINAQRPEPQSDNDSSATCSADEDVDGEPERQRMFPMDSKPSLLNPTGSILVSSPLKPNPLDLPQLQHRAAVIPPMVSCTPCNIPIGTPVSGYALYQRHIKAMHESALLEEQRQRQEQIDLECRSSTSPCGTSKSPNREWEVLQPAPHQVITNLPEGVRLPTTRPTRPPPPLIPSSKTTVASEKPSFIMGGSISQGTPGTYLTSHNQASYTQETPKPSVGSISLGLPRQQESAKSATLPYIKQEEFSPRSQNSQPEGLLVRAQHEGVVRGTAGAIQEGSITRGTPTSKISVESIPSLRGSITQGTPALPQTGIPTEALVKGSISRMPIEDSSPEKGREEAASKGHVIYEGKSGHILSYDNIKNAREGTRSPRTAHEISLKRSYESVEGNIKQGMSMRESPVSAPLEGLICRALPRGSPHSDLKERTVLSGSIMQGTPRATTESFEDGLKYPKQIKRESPPIRAFEGAITKGKPYDGITTIKEMGRSIHEIPRQDILTQESRKTPEVVQSTRPIIEGSISQGTPIKFDNNSGQSAIKHNVKSLITGPSKLSRGMPPLEIVPENIKVVERGKYEDVKAGETVRSRHTSVVSSGPSVLRSTLHEAPKAQLSPGIYDDTSARRTPVSYQNTMSRGSPMMNRTSDVTISSNKSTNHERKSTLTPTQRESIPAKSPVPGVDPVVSHSPFDPHHRGSTAGEVYRSHLPTHLDPAMPFHRALDPAAAAYLFQRQLSPTPGYPSQYQLYAMENTRQTILNDYITSQQMQVNLRPDVARGLSPREQPLGLPYPATRGIIDLTNMPPTILVPHPGGTSTPPMDRITYIPGTQITFPPRPYNSASMSPGHPTHLAAAASAEREREREREKERERERIAAASSDLYLRPGSEQPGRPGSHGYVRSPSPSVRTQETMLQQRPSVFQGTNGTSVITPLDPTAQLRIMPLPAGGPSISQGLPASRYNTAADALAALVDAAASAPQMDVSKTKESKHEAARLEENLRSRSAAVSEQQQLEQKTLEVEKRSVQCLYTSSAFPSGKPQPHSSVVYSEAGKDKGPPPKSRYEEELRTRGKTTITAANFIDVIITRQIASDKDARERGSQSSDSSSSLSSHRYETPSDAIEVISPASSPAPPQEKLQTYQPEVVKANQAENDPTRQYEGPLHHYRPQQESPSPQQQLPPSSQAEGMGQVPRTHRLITLADHICQIITQDFARNQVSSQTPQQPPTSTFQNSPSALVSTPVRTKTSNRYSPESQAQSVHHQRPGSRVSPENLVDKSRGSRPGKSPERSHVSSEPYEPISPPQVPVVHEKQDSLLLLSQRGAEPAEQRNDARSPGSISYLPSFFTKLENTSPMVKSKKQEIFRKLNSSGGGDSDMAAAQPGTEIFNLPAVTTSGSVSSRGHSFADPASNLGLEDIIRKALMGSFDDKVEDHGVVMSQPMGVVPGTANTSVVTSGETRREEGDPSPHSGGVCKPKLISKSNSRKSKSPIPGQGYLGTERPSSVSSVHSEGDYHRQTPGWAWEDRPSSTGSTQFPYNPLTMRMLSSTPPTPIACAPSAVNQAAPHQQNRIWEREPAPLLSAQYETLSDSDD
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             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:44)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:44)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:48:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/98a80b1baa8d788/tmp/folded.pdb                (00:48:21)
[INFO]       Main:     Simulation completed successfully.                                          (01:18:03)
Show buried residues

Minimal score value
-7.9342
Maximal score value
3.5163
Average score
-1.0298
Total score value
-2512.7928

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 0.8780
2 S A 0.0593
3 S A -0.2385
4 S A -0.3032
5 G A -0.1208
6 Y A 0.6899
7 P A -0.0832
8 P A -0.9963
9 N A -2.0390
10 Q A -2.5445
11 G A -1.5435
12 A A -0.6052
13 F A 1.4093
14 S A 0.2216
15 T A -0.8199
16 E A -2.7586
17 Q A -2.6432
18 S A -1.8712
19 R A -1.8272
20 Y A 0.2021
21 P A 0.1039
22 P A -0.6035
23 H A -1.2300
24 S A -1.2878
25 V A -1.1154
26 Q A -0.5995
27 Y A 0.9044
28 T A 1.4163
29 F A 1.5626
30 P A 0.1431
31 N A -1.8400
32 T A -1.9972
33 R A -2.9845
34 H A -3.0113
35 Q A -3.2220
36 Q A -2.6107
37 E A -1.8879
38 F A 1.1575
39 A A 1.4012
40 V A 1.3006
41 P A -0.1628
42 D A -0.7672
43 Y A -0.2955
44 R A -1.6931
45 S A -1.4650
46 S A -1.5154
47 H A -1.5368
48 L A 0.0038
49 E A -1.0350
50 V A 0.5601
51 S A -0.3490
52 Q A -0.7833
53 A A -0.0438
54 S A -0.3557
55 Q A -0.6555
56 L A 1.0659
57 L A 0.4371
58 Q A -1.3258
59 Q A -2.1077
60 Q A -2.9729
61 Q A -3.3164
62 Q A -3.0720
63 Q A -2.6562
64 Q A -2.0566
65 L A -0.9313
66 R A -2.5834
67 R A -3.3103
68 R A -2.7723
69 P A -0.9871
70 S A 0.4121
71 L A 1.6850
72 L A 0.8933
73 S A -0.8175
74 E A -2.4881
75 F A -1.8575
76 H A -2.2849
77 P A -1.2943
78 G A -1.4623
79 S A -1.9293
80 D A -3.1625
81 R A -3.2445
82 P A -2.5290
83 Q A -3.0541
84 E A -3.7758
85 R A -3.9591
86 R A -3.2890
87 T A -1.1445
88 S A -0.3687
89 Y A 0.2796
90 E A -1.1772
91 P A -0.2023
92 F A 0.9579
93 H A -0.5212
94 P A -0.7702
95 G A -1.0865
96 P A -0.7474
97 S A -0.1606
98 P A 0.0773
99 V A 0.5359
100 D A -1.8553
101 H A -2.4334
102 D A -2.5779
103 S A -0.8254
104 L A -0.0654
105 E A -1.7722
106 S A -1.9966
107 K A -3.2244
108 R A -3.2314
109 P A -2.0589
110 R A -2.0890
111 L A -0.6908
112 E A -1.7792
113 Q A -1.3290
114 V A 0.1579
115 S A -0.7397
116 D A -1.6995
117 S A -1.2253
118 H A -0.9896
119 F A 0.2489
120 Q A -0.3183
121 R A -0.6227
122 V A 1.1390
123 S A 0.3810
124 A A 0.4274
125 A A 0.1922
126 V A 0.6988
127 L A 1.6586
128 P A 1.5702
129 L A 2.4129
130 V A 2.0648
131 H A 0.5235
132 P A 0.3522
133 L A 0.7231
134 P A -0.5171
135 E A -1.6790
136 G A -1.0128
137 L A -0.1307
138 R A -1.2904
139 A A -0.6534
140 S A -0.8188
141 A A -1.2229
142 D A -2.9672
143 A A -2.9880
144 K A -3.7633
145 K A -3.9567
146 D A -3.0928
147 P A -1.2930
148 A A 0.3457
149 F A 1.3382
150 G A -0.1175
151 G A -1.6911
152 K A -2.7364
153 H A -3.0643
154 E A -2.9092
155 A A -1.3125
156 P A -0.9945
157 S A -0.4771
158 S A -0.0612
159 P A 0.4979
160 I A 1.4623
161 S A 0.1390
162 G A -0.7409
163 Q A -1.3081
164 P A -0.8470
165 C A -0.5066
166 G A -1.7938
167 D A -3.1965
168 D A -3.6191
169 Q A -3.2641
170 N A -2.6524
171 A A -1.5891
172 S A -1.0913
173 P A -0.7893
174 S A -1.3374
175 K A -1.7675
176 L A -1.0239
177 S A -2.0590
178 K A -2.9086
179 E A -2.9966
180 E A -2.9506
181 L A -1.5861
182 I A -1.0611
183 Q A -2.1201
184 S A -1.4130
185 M A -0.8556
186 D A -2.3176
187 R A -2.8404
188 V A -1.0205
189 D A -2.7566
190 R A -3.7747
191 E A -3.1186
192 I A -1.4075
193 A A -2.3176
194 K A -2.8824
195 V A -1.4806
196 E A -2.1482
197 Q A -2.5742
198 Q A -2.2797
199 I A -1.3267
200 L A -1.8953
201 K A -3.2957
202 L A -2.6755
203 K A -3.3789
204 K A -4.2815
205 K A -4.1219
206 Q A -4.2090
207 Q A -4.4818
208 Q A -4.1280
209 L A -2.8364
210 E A -3.9292
211 E A -4.3433
212 E A -3.7562
213 A A -2.1047
214 A A -1.8147
215 K A -3.0970
216 P A -1.5185
217 P A -1.9047
218 E A -2.7427
219 P A -2.4978
220 E A -3.2519
221 K A -2.3706
222 P A -0.7197
223 V A 1.1274
224 S A 0.3787
225 P A 0.0565
226 P A -0.3473
227 P A -0.1172
228 V A 0.1247
229 E A -2.1791
230 Q A -2.9375
231 K A -3.3884
232 H A -2.8060
233 R A -2.1228
234 S A -0.0974
235 I A 1.8908
236 V A 0.9391
237 Q A -0.1975
238 I A -0.0101
239 I A 0.0518
240 Y A -0.8677
241 D A -2.4283
242 E A -3.7029
243 N A -3.7964
244 R A -4.5144
245 K A -5.1707
246 K A -5.0803
247 A A -3.6467
248 E A -4.0369
249 E A -3.8784
250 A A -1.9940
251 H A -1.6328
252 K A -2.0174
253 I A 1.0786
254 F A 1.1591
255 E A -1.4127
256 G A -0.4491
257 L A 1.0774
258 G A -0.2704
259 P A -1.1825
260 K A -2.3001
261 V A -0.9840
262 E A -1.3499
263 L A -0.3432
264 P A 0.1473
265 L A 1.2339
266 Y A 0.0200
267 N A -1.3493
268 Q A -1.8036
269 P A -0.8551
270 S A -1.0969
271 D A -1.5669
272 T A -0.7755
273 K A -1.6496
274 V A -0.0130
275 Y A -0.2938
276 H A -1.7772
277 E A -2.6958
278 N A -2.0294
279 I A -0.9328
280 K A -2.6787
281 T A -2.0973
282 N A -2.5821
283 Q A -2.9095
284 V A -1.8097
285 M A -1.1947
286 R A -2.3606
287 K A -1.8623
288 K A -0.3940
289 L A 0.9127
290 I A 1.4097
291 L A 0.6321
292 F A 0.7057
293 F A 1.2335
294 K A -1.0668
295 R A -1.7928
296 R A -2.1101
297 N A -2.6837
298 H A -3.2026
299 A A -2.7120
300 R A -3.6199
301 K A -3.9704
302 Q A -3.5974
303 R A -3.1985
304 E A -2.7949
305 Q A -3.3490
306 K A -3.6410
307 I A -2.2458
308 C A -1.8608
309 Q A -3.1963
310 R A -3.0648
311 Y A -1.0956
312 D A -2.4587
313 Q A -2.5327
314 L A -0.8928
315 M A -1.3070
316 E A -2.9399
317 A A -1.8823
318 W A -2.1810
319 E A -3.6331
320 K A -3.9305
321 K A -3.9807
322 V A -3.0231
323 D A -3.9265
324 R A -4.0521
325 I A -2.6879
326 E A -2.8216
327 N A -3.3260
328 N A -2.7893
329 P A -2.7167
330 R A -2.8342
331 R A -3.5926
332 K A -3.7358
333 A A -2.9568
334 K A -3.9273
335 E A -3.4626
336 S A -3.3555
337 K A -3.5977
338 T A -2.6423
339 R A -3.2360
340 E A -3.4389
341 Y A -1.1574
342 Y A -0.8433
343 E A -2.3767
344 K A -2.3372
345 Q A -1.4577
346 F A -0.8346
347 P A -1.9629
348 E A -2.8117
349 I A -1.6276
350 R A -3.6799
351 K A -4.4970
352 Q A -4.1738
353 R A -4.5986
354 E A -5.3088
355 Q A -4.3413
356 Q A -4.2944
357 E A -4.6232
358 R A -4.2734
359 F A -2.0227
360 Q A -3.5173
361 R A -3.8706
362 V A -1.5590
363 G A -2.1685
364 Q A -3.0914
365 R A -2.8562
366 G A -1.5368
367 A A -0.7255
368 G A -0.2809
369 L A 1.4930
370 S A 0.5742
371 A A 0.7358
372 T A 1.2859
373 I A 1.7289
374 A A -0.2116
375 R A -1.7562
376 S A -1.7285
377 E A -2.3987
378 H A -1.9297
379 E A -1.0868
380 I A 0.4812
381 S A -0.3906
382 E A -0.9115
383 I A 1.0813
384 I A 1.4340
385 D A -1.4373
386 G A -1.1064
387 L A -0.2530
388 S A -2.1248
389 E A -3.7889
390 Q A -3.9118
391 E A -4.6106
392 N A -4.6855
393 N A -4.3154
394 E A -4.5771
395 K A -4.7939
396 Q A -3.4037
397 M A -2.3623
398 R A -2.9988
399 Q A -2.1842
400 L A -0.1545
401 S A 0.3797
402 V A 2.3720
403 I A 2.8322
404 P A 1.3660
405 P A 1.1304
406 M A 1.7616
407 M A 2.1206
408 F A 1.4681
409 D A 0.0000
410 A A -0.9154
411 E A -1.2211
412 Q A 0.0000
413 R A -2.5355
414 R A -2.2320
415 V A 0.3139
416 K A -0.2690
417 F A 2.3554
418 I A 2.6432
419 N A 1.0665
420 M A 0.9071
421 N A -0.6641
422 G A -0.3694
423 L A 0.1863
424 M A -0.4829
425 E A -2.1211
426 D A -1.7861
427 P A -0.4686
428 M A -0.0224
429 K A -1.4280
430 V A -0.3641
431 Y A 0.3414
432 K A -0.8311
433 D A -0.6135
434 R A -0.8842
435 Q A 0.0256
436 F A 1.9051
437 M A 1.2262
438 N A 0.4895
439 V A 1.7853
440 W A 0.2168
441 T A -1.1898
442 D A -2.7352
443 H A -2.6544
444 E A -2.1320
445 K A -2.6834
446 E A -3.2520
447 I A -1.4367
448 F A 0.0000
449 K A -2.0705
450 D A -2.1119
451 K A -1.6244
452 F A 0.0000
453 I A -1.6007
454 Q A -1.5883
455 H A -1.7025
456 P A -1.9074
457 K A -2.2828
458 N A -1.8743
459 F A -0.7771
460 G A -0.4703
461 L A -0.2342
462 I A 0.0000
463 A A -0.3185
464 S A -0.2959
465 Y A 0.1495
466 L A 0.0000
467 E A -2.4482
468 R A -2.1415
469 K A 0.0000
470 S A -0.5727
471 V A 0.6191
472 P A 0.3649
473 D A 0.2627
474 C A 0.0000
475 V A 1.1715
476 L A 2.1283
477 Y A 0.0000
478 Y A 0.7775
479 Y A 2.0753
480 L A 1.6770
481 T A 0.0000
482 K A -1.6704
483 K A -2.9451
484 N A -2.6118
485 E A -2.0284
486 N A -2.3938
487 Y A 0.0000
488 K A -2.8384
489 A A -2.0717
490 L A -1.8160
491 V A 0.0000
492 R A -3.1174
493 R A -3.1823
494 N A -2.3824
495 Y A -1.8315
496 G A -2.9254
497 K A -3.9500
498 R A -3.8046
499 R A -3.9350
500 G A -3.4296
501 R A -3.9164
502 N A -3.3473
503 Q A -2.4800
504 Q A -1.3718
505 I A 0.8119
506 A A -0.1216
507 R A -1.5919
508 P A -1.6343
509 S A -1.7418
510 Q A -2.6227
511 E A -3.7852
512 E A -3.5071
513 K A -2.6445
514 V A -1.1524
515 E A -2.7763
516 E A -3.7395
517 K A -4.2866
518 E A -4.6746
519 E A -4.3101
520 D A -3.9276
521 K A -3.3428
522 A A -2.3613
523 E A -2.9747
524 K A -2.9769
525 T A -2.4901
526 E A -3.1226
527 K A -3.1443
528 K A -3.0110
529 E A -2.5293
530 E A -2.8481
531 E A -2.2945
532 K A -3.2753
533 K A -3.8769
534 D A -3.8142
535 E A -4.0669
536 E A -3.8299
537 E A -3.7598
538 K A -4.0079
539 D A -4.2117
540 E A -4.4266
541 K A -4.4798
542 E A -4.1811
543 D A -3.5963
544 S A -2.8437
545 K A -3.3811
546 E A -3.4081
547 N A -2.9552
548 T A -2.2678
549 K A -3.2475
550 E A -3.9575
551 K A -4.2355
552 D A -3.4436
553 K A -2.2739
554 I A -0.1718
555 D A -1.3849
556 G A -0.9449
557 T A -1.2682
558 A A -1.5855
559 E A -3.0274
560 E A -3.2658
561 T A -2.7800
562 E A -4.0931
563 E A -4.1102
564 R A -4.4937
565 E A -4.0607
566 Q A -2.5144
567 A A -1.0028
568 T A -0.7891
569 P A -1.2558
570 R A -2.6228
571 G A -2.6451
572 R A -3.3284
573 K A -2.8722
574 T A -1.7258
575 A A -1.4388
576 N A -2.0483
577 S A -1.7885
578 Q A -2.5425
579 G A -3.0619
580 R A -3.2102
581 R A -3.4851
582 K A -3.4016
583 G A -1.9402
584 R A -1.3841
585 I A 0.4441
586 T A -0.4287
587 R A -1.5132
588 S A -0.5351
589 M A -0.3189
590 T A -1.0377
591 N A -1.8328
592 E A -2.1776
593 A A -1.1290
594 A A -0.9301
595 A A -0.8396
596 A A -0.6122
597 S A -0.3228
598 A A -0.0905
599 A A 0.1373
600 A A 0.1106
601 A A -0.0874
602 A A -0.2177
603 A A -0.6906
604 T A -1.4507
605 E A -2.8199
606 E A -2.9430
607 P A -1.7999
608 P A -1.1293
609 P A -0.4544
610 P A 0.2191
611 L A 1.1280
612 P A 0.2567
613 P A -0.4474
614 P A -1.2802
615 P A -2.0272
616 E A -2.4151
617 P A -0.5189
618 I A 1.4313
619 S A 0.2942
620 T A -0.4738
621 E A -1.8162
622 P A -0.8679
623 V A 0.1999
624 E A -1.7279
625 T A -1.2190
626 S A -1.4070
627 R A -2.1630
628 W A -1.5290
629 T A -2.0165
630 E A -2.9778
631 E A -3.1615
632 E A -2.2889
633 M A -2.1253
634 E A -2.9979
635 V A -1.7251
636 A A 0.0000
637 K A -2.2905
638 K A -2.5743
639 G A 0.0000
640 L A 0.0000
641 V A -2.6260
642 E A -3.2815
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1598 P A 1.0593
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1600 Q A -0.4660
1601 Y A 0.7977
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1814 Y A -0.8069
1815 N A -1.8269
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1825 V A 1.9000
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1833 Q A -1.2533
1834 M A -0.0576
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1844 H A -3.1114
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1868 Q A -2.7178
1869 K A -2.5764
1870 T A -1.1969
1871 L A 0.2822
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1873 V A -0.3660
1874 E A -2.3831
1875 K A -3.1879
1876 R A -2.5644
1877 S A -1.1303
1878 V A 0.9789
1879 Q A 0.6742
1880 C A 1.4316
1881 L A 2.3946
1882 Y A 1.9826
1883 T A 0.7297
1884 S A -0.1015
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1888 P A 0.6953
1889 S A -0.5097
1890 G A -1.2823
1891 K A -2.4370
1892 P A -1.9726
1893 Q A -2.0981
1894 P A -1.6496
1895 H A -1.4975
1896 S A -0.7688
1897 S A -0.1363
1898 V A 1.1968
1899 V A 0.9248
1900 Y A 0.9600
1901 S A -0.2855
1902 E A -1.7755
1903 A A -1.5693
1904 G A -2.3385
1905 K A -3.3798
1906 D A -3.8358
1907 K A -3.3954
1908 G A -1.8352
1909 P A -1.0321
1910 P A -1.0000
1911 P A -1.5440
1912 K A -2.5009
1913 S A -2.6143
1914 R A -3.0739
1915 Y A -1.2707
1916 E A -2.9051
1917 E A -3.2889
1918 E A -2.8338
1919 L A -1.7521
1920 R A -3.2947
1921 T A -2.6822
1922 R A -3.2321
1923 G A -2.6248
1924 K A -2.3048
1925 T A -0.6001
1926 T A 0.3242
1927 I A 1.9366
1928 T A 0.8217
1929 A A 0.8063
1930 A A 0.1363
1931 N A 0.0355
1932 F A 1.7575
1933 I A 1.7585
1934 D A -0.6536
1935 V A 0.5485
1936 I A 0.9816
1937 I A 0.3208
1938 T A -0.4650
1939 R A -1.1654
1940 Q A -1.7760
1941 I A -1.3936
1942 A A -1.3499
1943 S A -1.8825
1944 D A -3.1997
1945 K A -3.6230
1946 D A -3.3660
1947 A A -2.9204
1948 R A -3.6704
1949 E A -3.8696
1950 R A -3.9328
1951 G A -2.3703
1952 S A -1.6838
1953 Q A -1.5701
1954 S A -1.4678
1955 S A -1.5524
1956 D A -2.6383
1957 S A -2.2123
1958 S A -1.5538
1959 S A -0.4269
1960 S A -0.0937
1961 L A 1.2570
1962 S A 0.0000
1963 S A 0.3572
1964 H A -0.7789
1965 R A -0.7358
1966 Y A -0.4638
1967 E A -1.6921
1968 T A -1.0891
1969 P A -1.0901
1970 S A -1.2539
1971 D A -1.6503
1972 A A -0.4909
1973 I A 0.7642
1974 E A 0.1101
1975 V A 2.1164
1976 I A 2.4050
1977 S A 0.8100
1978 P A 0.2254
1979 A A -0.0212
1980 S A -0.5102
1981 S A -0.5275
1982 P A -0.4864
1983 A A -0.3381
1984 P A -0.6937
1985 P A -1.3281
1986 Q A -2.7372
1987 E A -3.0292
1988 K A -2.2019
1989 L A -0.2833
1990 Q A -0.5776
1991 T A 0.1577
1992 Y A 0.6441
1993 Q A -0.5046
1994 P A -0.1295
1995 E A -0.2796
1996 V A 1.6084
1997 V A 1.1233
1998 K A -1.1873
1999 A A -1.5126
2000 N A -2.2129
2001 Q A -2.1864
2002 A A -1.8894
2003 E A -2.9627
2004 N A -3.0537
2005 D A -2.9041
2006 P A -1.9552
2007 T A -1.7232
2008 R A -2.2463
2009 Q A -1.9558
2010 Y A -0.6678
2011 E A -1.6366
2012 G A -0.7142
2013 P A 0.0138
2014 L A 0.6761
2015 H A -0.5854
2016 H A -0.9705
2017 Y A -0.4077
2018 R A -1.7432
2019 P A -1.7871
2020 Q A -2.8002
2021 Q A -2.8331
2022 E A -2.8775
2023 S A -1.5056
2024 P A -0.9300
2025 S A -0.9100
2026 P A -1.2581
2027 Q A -2.1586
2028 Q A -2.2361
2029 Q A -1.4929
2030 L A 0.3958
2031 P A 0.0248
2032 P A -0.2082
2033 S A -0.7513
2034 S A -0.9468
2035 Q A -1.6967
2036 A A -1.6509
2037 E A -2.0407
2038 G A -1.0137
2039 M A -0.0133
2040 G A -0.4731
2041 Q A -0.6575
2042 V A -0.0487
2043 P A -0.9423
2044 R A -2.5772
2045 T A -2.4988
2046 H A -2.1445
2047 R A -1.3478
2048 L A 0.6395
2049 I A 0.6331
2050 T A 0.8237
2051 L A 1.5663
2052 A A 0.8557
2053 D A 0.4471
2054 H A 0.5156
2055 I A 1.5810
2056 C A 0.9450
2057 Q A 0.3114
2058 I A 0.6491
2059 I A 0.8083
2060 T A -0.6113
2061 Q A -1.4372
2062 D A -1.6350
2063 F A -0.3531
2064 A A -1.7809
2065 R A -3.0027
2066 N A -2.3021
2067 Q A -1.8571
2068 V A -1.1672
2069 S A -2.0424
2070 S A -2.4157
2071 Q A -2.9329
2072 T A -1.9790
2073 P A -1.7086
2074 Q A -2.0008
2075 Q A -2.0154
2076 P A -1.2923
2077 P A -0.9024
2078 T A -0.3794
2079 S A 0.0292
2080 T A 0.5286
2081 F A 0.9688
2082 Q A -0.9643
2083 N A -1.6970
2084 S A -1.3548
2085 P A -0.9581
2086 S A -0.1466
2087 A A 0.9602
2088 L A 2.3334
2089 V A 2.3666
2090 S A 1.0094
2091 T A 0.2841
2092 P A 0.3199
2093 V A 0.7299
2094 R A -1.4634
2095 T A -1.6385
2096 K A -2.3807
2097 T A -1.6680
2098 S A -1.6024
2099 N A -2.3432
2100 R A -2.0463
2101 Y A -0.3467
2102 S A -0.7262
2103 P A -1.2832
2104 E A -2.1921
2105 S A -1.8893
2106 Q A -1.9132
2107 A A -1.4751
2108 Q A -1.2287
2109 S A -0.1370
2110 V A 0.4978
2111 H A -1.4123
2112 H A -2.2509
2113 Q A -2.8605
2114 R A -3.0224
2115 P A -1.8500
2116 G A -1.5893
2117 S A -0.9989
2118 R A -1.1294
2119 V A 0.3318
2120 S A -0.2550
2121 P A -1.1233
2122 E A -1.7565
2123 N A -1.0694
2124 L A 0.4913
2125 V A 0.4663
2126 D A -1.7585
2127 K A -2.5679
2128 S A -2.8884
2129 R A -3.2733
2130 G A -2.6466
2131 S A -2.2321
2132 R A -2.9131
2133 P A -2.1902
2134 G A -2.1336
2135 K A -2.6283
2136 S A -2.1874
2137 P A -2.3936
2138 E A -3.2904
2139 R A -2.9830
2140 S A -1.8231
2141 H A -0.9903
2142 V A 0.5937
2143 S A -0.0286
2144 S A -0.8474
2145 E A -1.8741
2146 P A -1.3548
2147 Y A -0.1358
2148 E A -1.1254
2149 P A 0.0511
2150 I A 1.3918
2151 S A 0.1460
2152 P A -0.1021
2153 P A -0.3904
2154 Q A -0.3076
2155 V A 1.6070
2156 P A 1.6993
2157 V A 2.6718
2158 V A 1.9031
2159 H A -1.3349
2160 E A -3.1125
2161 K A -3.9088
2162 Q A -3.6203
2163 D A -2.3288
2164 S A -0.4335
2165 L A 2.4501
2166 L A 3.3387
2167 L A 3.5163
2168 L A 2.4007
2169 S A 0.2012
2170 Q A -1.9460
2171 R A -2.9447
2172 G A -2.4893
2173 A A -2.2969
2174 E A -2.8660
2175 P A -1.7550
2176 A A -1.8271
2177 E A -3.0027
2178 Q A -3.3011
2179 R A -3.9075
2180 N A -3.5935
2181 D A -3.2830
2182 A A -2.4384
2183 R A -2.5801
2184 S A -1.5554
2185 P A -1.0634
2186 G A -0.2994
2187 S A 0.5979
2188 I A 2.1424
2189 S A 1.6514
2190 Y A 2.2940
2191 L A 2.1768
2192 P A 1.3173
2193 S A 1.6051
2194 F A 2.5600
2195 F A 2.6624
2196 T A 1.0221
2197 K A -0.5461
2198 L A -0.3185
2199 E A -2.1274
2200 N A -2.0088
2201 T A -1.2220
2202 S A -0.5066
2203 P A -0.6120
2204 M A -0.7051
2205 V A -0.3849
2206 K A -2.0512
2207 S A -1.7583
2208 K A -2.5761
2209 K A -2.6792
2210 Q A -2.9401
2211 E A -2.7580
2212 I A -0.3118
2213 F A 0.7810
2214 R A -1.6121
2215 K A -1.0719
2216 L A 0.1537
2217 N A -1.1972
2218 S A -0.9000
2219 S A -1.1057
2220 G A -1.2799
2221 G A -1.5735
2222 G A -2.0588
2223 D A -2.6978
2224 S A -2.0073
2225 D A -2.3226
2226 M A -0.8486
2227 A A -0.9393
2228 A A -0.7210
2229 A A -0.9008
2230 Q A -1.3360
2231 P A -0.7112
2232 G A -1.0355
2233 T A -0.3345
2234 E A -0.1018
2235 I A 1.9090
2236 F A 2.1335
2237 N A 0.7209
2238 L A 1.5638
2239 P A 0.9063
2240 A A 1.0636
2241 V A 1.5465
2242 T A 0.9313
2243 T A 1.0218
2244 S A 0.4840
2245 G A 0.6802
2246 S A 1.0445
2247 V A 1.4230
2248 S A 0.0891
2249 S A -0.9326
2250 R A -2.5428
2251 G A -2.1397
2252 H A -1.3770
2253 S A -0.1700
2254 F A 1.2579
2255 A A -0.0689
2256 D A -1.4684
2257 P A -1.2406
2258 A A -0.7119
2259 S A -0.5817
2260 N A -0.7979
2261 L A -0.1936
2262 G A -0.2254
2263 L A 0.5244
2264 E A -1.3398
2265 D A -1.1542
2266 I A 0.3182
2267 I A 0.4838
2268 R A -1.3327
2269 K A -1.3111
2270 A A 0.0020
2271 L A 1.2921
2272 M A 0.7968
2273 G A 0.2240
2274 S A 0.4386
2275 F A 0.2548
2276 D A -1.8108
2277 D A -2.6506
2278 K A -2.6821
2279 V A -1.0968
2280 E A -2.1410
2281 D A -1.8615
2282 H A -1.6021
2283 G A 0.2248
2284 V A 2.2902
2285 V A 2.8574
2286 M A 1.4826
2287 S A -0.6333
2288 Q A -1.5527
2289 P A -0.4511
2290 M A 0.8606
2291 G A 1.3669
2292 V A 2.5820
2293 V A 2.3472
2294 P A 0.8867
2295 G A -0.0224
2296 T A -0.4356
2297 A A -0.8654
2298 N A -1.1496
2299 T A -0.4389
2300 S A 0.8244
2301 V A 2.3183
2302 V A 2.4348
2303 T A 1.0705
2304 S A -0.6201
2305 G A -1.3210
2306 E A -2.5521
2307 T A -2.5613
2308 R A -3.5512
2309 R A -4.1081
2310 E A -4.3757
2311 E A -3.9308
2312 G A -3.1355
2313 D A -2.9081
2314 P A -1.9654
2315 S A -1.2078
2316 P A -1.1838
2317 H A -1.4461
2318 S A -0.9101
2319 G A -0.4473
2320 G A 0.1202
2321 V A 1.3848
2322 C A 0.2673
2323 K A -1.4723
2324 P A -1.2177
2325 K A -1.1558
2326 L A 1.3582
2327 I A 1.8832
2328 S A 0.3758
2329 K A -1.7031
2330 S A -2.0930
2331 N A -3.2505
2332 S A -3.1956
2333 R A -3.6530
2334 K A -3.7728
2335 S A -2.8326
2336 K A -2.7159
2337 S A -0.7855
2338 P A 0.1693
2339 I A 1.6116
2340 P A 0.3620
2341 G A -0.8440
2342 Q A -1.4216
2343 G A -0.1817
2344 Y A 1.4938
2345 L A 1.8489
2346 G A 0.2888
2347 T A -0.9847
2348 E A -2.4861
2349 R A -2.2285
2350 P A -1.5395
2351 S A -0.6087
2352 S A 0.4657
2353 V A 1.4813
2354 S A 0.8299
2355 S A 0.6665
2356 V A 0.7364
2357 H A -0.8862
2358 S A -1.3370
2359 E A -2.3871
2360 G A -1.7074
2361 D A -1.9207
2362 Y A -0.5322
2363 H A -1.7272
2364 R A -2.7067
2365 Q A -2.4993
2366 T A -1.2952
2367 P A -0.5454
2368 G A -0.0483
2369 W A 1.1923
2370 A A 1.0181
2371 W A 0.4345
2372 E A -2.5787
2373 D A -3.4177
2374 R A -3.2910
2375 P A -1.8131
2376 S A -0.8747
2377 S A -0.5188
2378 T A -0.5355
2379 G A -0.6760
2380 S A -0.7732
2381 T A -0.4787
2382 Q A -0.2539
2383 F A 0.9605
2384 P A 0.2233
2385 Y A 0.0726
2386 N A -0.7509
2387 P A 0.2202
2388 L A 1.1314
2389 T A 0.6598
2390 M A 0.5157
2391 R A -0.2672
2392 M A 1.2538
2393 L A 1.2462
2394 S A -0.0942
2395 S A -0.6234
2396 T A -0.5538
2397 P A -0.5263
2398 P A -0.4862
2399 T A 0.0404
2400 P A 0.6171
2401 I A 2.0542
2402 A A 1.4026
2403 C A 1.1368
2404 A A 0.2334
2405 P A -0.1502
2406 S A -0.0414
2407 A A 0.3784
2408 V A 0.8181
2409 N A -0.8881
2410 Q A -1.4325
2411 A A -0.8436
2412 A A -0.8088
2413 P A -0.8926
2414 H A -1.8804
2415 Q A -2.4844
2416 Q A -3.0522
2417 N A -2.7054
2418 R A -0.6379
2419 I A 1.2794
2420 W A 0.8528
2421 E A -1.5080
2422 R A -1.8702
2423 E A -0.9529
2424 P A 0.1376
2425 A A 0.7227
2426 P A 1.0520
2427 L A 2.4204
2428 L A 2.1911
2429 S A 1.0711
2430 A A 0.0761
2431 Q A -0.7587
2432 Y A 0.0497
2433 E A -1.1578
2434 T A -0.3661
2435 L A 0.6658
2436 S A -0.6839
2437 D A -1.9689
2438 S A -2.3900
2439 D A -3.4611
2440 D A -3.1970
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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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.6364 6.0593 View CSV PDB
4.5 -0.736 6.0593 View CSV PDB
5.0 -0.864 6.0593 View CSV PDB
5.5 -0.9935 6.0593 View CSV PDB
6.0 -1.0972 6.0593 View CSV PDB
6.5 -1.1581 6.0872 View CSV PDB
7.0 -1.1747 6.1999 View CSV PDB
7.5 -1.16 6.3179 View CSV PDB
8.0 -1.1282 6.4372 View CSV PDB
8.5 -1.0861 6.5561 View CSV PDB
9.0 -1.0344 6.6723 View CSV PDB