Project name: notch3 [mutate: RC141A]

Status: done

Started: 2025-03-12 12:20:53
Chain sequence(s) A: MGPGARGRRRRRRPMSPPPPPPPVRALPLLLLLAGPGAAAPPCLDGSPCANGGRCTQLPSREAACLCPPGWVGERCQLEDPCHSGPCAGRGVCQSSVVAGTARFSCRCPRGFRGPDCSLPDPCLSSPCAHGARCSVGPDGRFLCSCPPGYQGRSCRSDVDECRVGEPCRHGGTCLNTPGSFRCQCPAGYTGPLCENPAVPCAPSPCRNGGTCRQSGDLTYDCACLPGFEGQNCEVNVDDCPGHRCLNGGTCVDGVNTYNCQCPPEWTGQFCTEDVDECQLQPNACHNGGTCFNTLGGHSCVCVNGWTGESCSQNIDDCATAVCFHGATCHDRVASFYCACPMGKTGLLCHLDDACVSNPCHEDAICDTNPVNGRAICTCPPGFTGGACDQDVDECSIGANPCEHLGRCVNTQGSFLCQCGRGYTGPRCETDVNECLSGPCRNQATCLDRIGQFTCICMAGFTGTYCEVDIDECQSSPCVNGGVCKDRVNGFSCTCPSGFSGSTCQLDVDECASTPCRNGAKCVDQPDGYECRCAEGFEGTLCDRNVDDCSPDPCHHGRCVDGIASFSCACAPGYTGTRCESQVDECRSQPCRHGGKCLDLVDKYLCRCPSGTTGVNCEVNIDDCASNPCTFGVCRDGINRYDCVCQPGFTGPLCNVEINECASSPCGEGGSCVDGENGFRCLCPPGSLPPLCLPPSHPCAHEPCSHGICYDAPGGFRCVCEPGWSGPRCSQSLARDACESQPCRAGGTCSSDGMGFHCTCPPGVQGRQCELLSPCTPNPCEHGGRCESAPGQLPVCSCPQGWQGPRCQQDVDECAGPAPCGPHGICTNLAGSFSCTCHGGYTGPSCDQDINDCDPNPCLNGGSCQDGVGSFSCSCLPGFAGPRCARDVDECLSNPCGPGTCTDHVASFTCTCPPGYGGFHCEQDLPDCSPSSCFNGGTCVDGVNSFSCLCRPGYTGAHCQHEADPCLSRPCLHGGVCSAAHPGFRCTCLESFTGPQCQTLVDWCSRQPCQNGGRCVQTGAYCLCPPGWSGRLCDIRSLPCREAAAQIGVRLEQLCQAGGQCVDEDSSHYCVCPEGRTGSHCEQEVDPCLAQPCQHGGTCRGYMGGYMCECLPGYNGDNCEDDVDECASQPCQHGGSCIDLVARYLCSCPPGTLGVLCEINEDDCGPGPPLDSGPRCLHNGTCVDLVGGFRCTCPPGYTGLRCEADINECRSGACHAAHTRDCLQDPGGGFRCLCHAGFSGPRCQTVLSPCESQPCQHGGQCRPSPGPGGGLTFTCHCAQPFWGPRCERVARSCRELQCPVGVPCQQTPRGPRCACPPGLSGPSCRSFPGSPPGASNASCAAAPCLHGGSCRPAPLAPFFRCACAQGWTGPRCEAPAAAPEVSEEPRCPRAACQAKRGDQRCDRECNSPGCGWDGGDCSLSVGDPWRQCEALQCWRLFNNSRCDPACSSPACLYDNFDCHAGGRERTCNPVYEKYCADHFADGRCDQGCNTEECGWDGLDCASEVPALLARGVLVLTVLLPPEELLRSSADFLQRLSAILRTSLRFRLDAHGQAMVFPYHRPSPGSEPRARRELAPEVIGSVVMLEIDNRLCLQSPENDHCFPDAQSAADYLGALSAVERLDFPYPLRDVRGEPLEPPEPSVPLLPLLVAGAVLLLVILVLGVMVARRKREHSTLWFPEGFSLHKDVASGHKGRREPVGQDALGMKNMAKGESLMGEVATDWMDTECPEAKRLKVEEPGMGAEEAVDCRQWTQHHLVAADIRVAPAMALTPPQGDADADGMDVNVRGPDGFTPLMLASFCGGALEPMPTEEDEADDTSASIISDLICQGAQLGARTDRTGETALHLAARYARADAAKRLLDAGADTNAQDHSGRTPLHTAVTADAQGVFQILIRNRSTDLDARMADGSTALILAARLAVEGMVEELIASHADVNAVDELGKSALHWAAAVNNVEATLALLKNGANKDMQDSKEETPLFLAAREGSYEAAKLLLDHFANREITDHLDRLPRDVAQERLHQDIVRLLDQPSGPRSPPGPHGLGPLLCPPGAFLPGLKAAQSGSKKSRRPPGKAGLGPQGPRGRGKKLTLACPGPLADSSVTLSPVDSLDSPRPFGGPPASPGGFPLEGPYAAATATAVSLAQLGGPGRAGLGRQPPGGCVLSLGLLNPVAVPLDWARLPPPAPPGPSFLLPLAPGPQLLNPGTPVSPQERPPPYLAVPGHGEEYPAAGAHSSPPKARFLRVPSEHPYLTPSPESPEHWASPSPPSLSDWSESTPSPATATGAMATTTGALPAQPLPLSVPSSLAQAQTQLGPQPEVTPKRQVLA
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
Mutated residues RC141A
Energy difference between WT (input) and mutated protein (by FoldX) 0.917986 kcal/mol
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 partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:18)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:19)
[INFO]       FoldX:    Building mutant model                                                       (00:07:31)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:07:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8ff1f24e7bf3ea5/tmp/folded.pdb                (00:07:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:20:46)
Show buried residues

Minimal score value
-4.8728
Maximal score value
5.9785
Average score
-0.7454
Total score value
-1730.0246

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 0.6521
2 G A -0.0734
3 P A -0.7308
4 G A -1.1815
5 A A -1.7335
6 R A -3.1729
7 G A -2.7418
8 R A -4.1181
9 R A -4.8728
10 R A -4.4761
11 R A -4.4427
12 R A -4.3810
13 R A -3.2014
14 P A -1.0570
15 M A 0.4178
16 S A 0.0591
17 P A -0.3115
18 P A -0.6061
19 P A -0.6084
20 P A -0.5944
21 P A -0.6101
22 P A -0.2235
23 P A 0.0537
24 V A 0.7508
25 R A -0.7258
26 A A 0.1024
27 L A 1.3892
28 P A 1.6565
29 L A 3.1025
30 L A 3.5008
31 L A 3.8761
32 L A 3.6521
33 L A 2.5278
34 A A 0.9481
35 G A -0.3431
36 P A -0.6759
37 G A -0.6465
38 A A -0.1744
39 A A -0.0298
40 A A -0.1108
41 P A -0.8836
42 P A -0.8768
43 C A -0.4167
44 L A 0.5068
45 D A -1.3616
46 G A -1.0304
47 S A -1.1344
48 P A -1.3311
49 C A -1.7536
50 A A -1.7481
51 N A -2.0138
52 G A -1.5220
53 G A 0.0000
54 R A -1.9246
55 C A -0.7363
56 T A -0.8270
57 Q A -1.5885
58 L A -0.7528
59 P A -1.0177
60 S A -1.5862
61 R A -2.8748
62 E A -2.7711
63 A A -1.9192
64 A A -1.3734
65 C A -1.1467
66 L A -0.1276
67 C A -0.5476
68 P A -0.3363
69 P A -0.4664
70 G A -0.9056
71 W A -1.0106
72 V A -0.7959
73 G A -1.3176
74 E A -2.5277
75 R A -2.9847
76 C A 0.0000
77 Q A -1.9949
78 L A -1.4621
79 E A -2.1454
80 D A -1.6706
81 P A -1.3149
82 C A -1.0178
83 H A -1.5183
84 S A -1.1333
85 G A -0.7828
86 P A -0.4024
87 C A -0.7574
88 A A -0.9967
89 G A -1.0965
90 R A -1.3469
91 G A -0.8013
92 V A 0.2824
93 C A -0.4439
94 Q A -1.1452
95 S A -0.7137
96 S A -0.1755
97 V A 0.5549
98 V A 1.1643
99 A A 0.4549
100 G A -0.2634
101 T A -0.2010
102 A A -0.4903
103 R A -1.0805
104 F A -0.5670
105 S A -0.8335
106 C A 0.0000
107 R A -1.7629
108 C A -1.0610
109 P A -0.7193
110 R A -1.1687
111 G A -0.3500
112 F A -0.3220
113 R A -0.7501
114 G A -0.6461
115 P A -0.8201
116 D A -0.7537
117 C A 0.0000
118 S A -0.5544
119 L A 0.3747
120 P A 0.1225
121 D A -0.0211
122 P A 0.4421
123 C A 0.5803
124 L A 1.1080
125 S A 0.3888
126 S A -0.0103
127 P A -0.1594
128 C A -1.1967
129 A A -1.5013
130 H A -1.5569
131 G A -1.2587
132 A A 0.0000
133 R A -1.9367
134 C A -0.4373
135 S A -0.7838
136 V A 0.0000
137 G A 0.0000
138 P A -2.6844
139 D A -3.0848
140 G A -1.6871
141 C A -0.8292 mutated: RC141A
142 F A -0.1167
143 L A -0.1117
144 C A -0.8228
145 S A -1.0859
146 C A -1.3082
147 P A -0.7649
148 P A -0.5473
149 G A -0.7391
150 Y A -1.2284
151 Q A -1.9956
152 G A -2.1863
153 R A -2.3848
154 S A -1.8902
155 C A 0.0000
156 R A -2.7644
157 S A -2.0216
158 D A -1.5606
159 V A -0.8885
160 D A -1.1751
161 E A -1.7313
162 C A -1.5651
163 R A -1.8189
164 V A -0.0192
165 G A -1.2224
166 E A -2.4447
167 P A -1.5935
168 C A -1.9751
169 R A -2.8985
170 H A -2.1315
171 G A -1.8169
172 G A -1.7761
173 T A -1.3121
174 C A -1.4776
175 L A -0.9630
176 N A -1.3079
177 T A -0.8432
178 P A -0.8540
179 G A -1.0339
180 S A -0.8855
181 F A -0.8923
182 R A -1.9233
183 C A -1.4839
184 Q A -1.6190
185 C A -1.2942
186 P A -0.4795
187 A A -0.1662
188 G A -0.3430
189 Y A -0.7258
190 T A -0.8889
191 G A -0.8967
192 P A -1.1716
193 L A -1.3157
194 C A 0.0000
195 E A -2.0645
196 N A -1.7557
197 P A -0.6446
198 A A 0.5076
199 V A 1.6449
200 P A 0.6848
201 C A -0.0235
202 A A 0.3445
203 P A -0.0289
204 S A -0.8397
205 P A -0.8703
206 C A -1.7896
207 R A -2.8385
208 N A -1.9932
209 G A -1.0090
210 G A -1.4044
211 T A -0.9224
212 C A -1.6339
213 R A -2.6950
214 Q A -2.3547
215 S A -1.5709
216 G A -1.3197
217 D A -1.1183
218 L A 0.7090
219 T A -0.5624
220 Y A -1.2732
221 D A -2.1777
222 C A -1.6676
223 A A -0.8631
224 C A -0.4503
225 L A 0.7299
226 P A 0.2231
227 G A 0.0664
228 F A -0.0716
229 E A -1.9446
230 G A -2.2982
231 Q A -2.4288
232 N A -2.2921
233 C A 0.0000
234 E A -2.4428
235 V A -1.1661
236 N A 0.0000
237 V A 0.5868
238 D A -1.0413
239 D A -1.7901
240 C A -1.5975
241 P A -1.3880
242 G A -1.4182
243 H A -1.8710
244 R A -2.1494
245 C A -1.2997
246 L A -0.2713
247 N A -1.0876
248 G A -0.9329
249 G A -0.9730
250 T A -0.8602
251 C A -0.8966
252 V A -0.6806
253 D A -0.6751
254 G A -0.2731
255 V A 0.6629
256 N A -0.9354
257 T A -0.8081
258 Y A -1.2809
259 N A -1.8794
260 C A -1.3865
261 Q A -1.3525
262 C A -1.1930
263 P A -0.9900
264 P A -1.1113
265 E A -1.6209
266 W A -1.4113
267 T A -1.6267
268 G A -1.3469
269 Q A -1.8032
270 F A -1.2928
271 C A 0.0000
272 T A -1.2199
273 E A -2.4655
274 D A -1.8799
275 V A -1.4807
276 D A -1.7064
277 E A -1.8698
278 C A -1.1774
279 Q A -1.3816
280 L A -0.3101
281 Q A -1.6700
282 P A -1.5975
283 N A -2.3216
284 A A -1.6170
285 C A 0.0000
286 H A -2.2053
287 N A -2.1281
288 G A -1.2524
289 G A -0.5929
290 T A 0.4885
291 C A 0.2505
292 F A 1.2561
293 N A -0.2644
294 T A 0.1210
295 L A 0.5509
296 G A -0.5397
297 G A -0.6791
298 H A -0.6719
299 S A -0.0397
300 C A 0.4211
301 V A 1.2957
302 C A 0.2028
303 V A 0.4601
304 N A -0.4031
305 G A 0.0000
306 W A -0.6192
307 T A -0.8663
308 G A -1.2910
309 E A -1.9949
310 S A -1.6175
311 C A 0.0000
312 S A -1.8221
313 Q A -2.1367
314 N A -1.8318
315 I A -1.4669
316 D A -2.4026
317 D A -1.5190
318 C A -0.9509
319 A A -0.6077
320 T A -0.1216
321 A A 0.5135
322 V A 0.9977
323 C A 1.0524
324 F A 1.0912
325 H A -0.5975
326 G A -0.4488
327 A A 0.1906
328 T A 0.1645
329 C A 0.1929
330 H A -0.9116
331 D A -1.9419
332 R A -1.1642
333 V A -0.1038
334 A A -0.4979
335 S A -0.3590
336 F A -0.2385
337 Y A 0.3049
338 C A 0.0000
339 A A 0.5840
340 C A 0.4148
341 P A -0.0602
342 M A 0.4372
343 G A -0.5932
344 K A -1.6897
345 T A -0.7037
346 G A 0.1033
347 L A 1.8722
348 L A 1.0521
349 C A 0.0000
350 H A -0.9728
351 L A -1.2359
352 D A -2.7479
353 D A -1.8292
354 A A -0.4190
355 C A 0.3277
356 V A 1.5262
357 S A 0.8745
358 N A -0.6289
359 P A 0.1405
360 C A -0.8623
361 H A -2.2140
362 E A -2.9075
363 D A -2.3531
364 A A -0.4377
365 I A 1.1139
366 C A 0.3996
367 D A -1.2230
368 T A -1.2549
369 N A -1.1978
370 P A -0.6276
371 V A 0.9193
372 N A -1.2542
373 G A -1.7586
374 R A -1.0547
375 A A 0.1214
376 I A 1.1213
377 C A 0.9260
378 T A 0.5815
379 C A 0.1636
380 P A 0.1277
381 P A -0.0746
382 G A -0.7383
383 F A -0.5664
384 T A -0.9637
385 G A -1.2063
386 G A -0.7325
387 A A -0.8700
388 C A 0.0000
389 D A -2.6239
390 Q A -2.4390
391 D A -2.4590
392 V A -0.9629
393 D A -1.2648
394 E A -0.6576
395 C A -0.3467
396 S A 0.0943
397 I A 1.3348
398 G A 0.1388
399 A A -0.3735
400 N A -1.5164
401 P A -1.0010
402 C A 0.0000
403 E A -2.7107
404 H A -1.5212
405 L A -0.1367
406 G A 0.0000
407 R A -2.1724
408 C A 0.0000
409 V A -0.2437
410 N A -1.0131
411 T A -1.0846
412 Q A -1.8700
413 G A -1.3896
414 S A -0.6942
415 F A -0.0911
416 L A 0.4997
417 C A -1.1078
418 Q A -1.5307
419 C A -1.4436
420 G A -1.4398
421 R A -1.7067
422 G A -0.9777
423 Y A -0.9152
424 T A -1.0028
425 G A -1.0100
426 P A -0.9507
427 R A -2.1061
428 C A 0.0000
429 E A -1.9464
430 T A -1.0858
431 D A -1.3175
432 V A -0.0041
433 N A -0.4203
434 E A -0.6021
435 C A -0.1799
436 L A 0.9821
437 S A 0.0992
438 G A -0.4719
439 P A -0.3643
440 C A -0.9592
441 R A -2.3345
442 N A -2.2140
443 Q A -1.7453
444 A A -0.5050
445 T A 0.2352
446 C A 0.2134
447 L A -0.8134
448 D A 0.0000
449 R A -2.3298
450 I A -0.3688
451 G A -0.7692
452 Q A -1.0216
453 F A -0.3800
454 T A 0.1134
455 C A 0.9341
456 I A 2.0617
457 C A 0.8674
458 M A 0.4279
459 A A 0.3746
460 G A 0.0000
461 F A -0.1537
462 T A 0.2794
463 G A -0.1226
464 T A 0.1240
465 Y A -0.0710
466 C A 0.0000
467 E A -1.4526
468 V A -0.0270
469 D A -1.6572
470 I A -1.0194
471 D A -2.5230
472 E A -2.5730
473 C A -2.0262
474 Q A -1.9111
475 S A -1.1567
476 S A -0.4912
477 P A 0.0047
478 C A 0.3220
479 V A 0.6338
480 N A -0.7322
481 G A -0.1837
482 G A 0.3779
483 V A 1.4213
484 C A -0.4593
485 K A -2.5486
486 D A -3.8862
487 R A -3.1006
488 V A -0.6863
489 N A -1.4659
490 G A -1.4650
491 F A -1.7750
492 S A -1.0495
493 C A 0.1343
494 T A 0.4055
495 C A 0.4557
496 P A -0.0923
497 S A -0.4873
498 G A -1.1634
499 F A -0.3221
500 S A -0.1167
501 G A -0.0368
502 S A -0.1048
503 T A 0.2030
504 C A 0.0000
505 Q A -0.3320
506 L A 0.2422
507 D A -1.7255
508 V A -0.9153
509 D A -2.5777
510 E A -2.7543
511 C A -1.6362
512 A A -0.9242
513 S A -0.7834
514 T A -0.7645
515 P A -0.7856
516 C A -1.8552
517 R A -3.0898
518 N A -2.8871
519 G A -2.1561
520 A A 0.0000
521 K A -2.9653
522 C A -1.9878
523 V A -1.7921
524 D A -3.0871
525 Q A -2.7707
526 P A -2.1972
527 D A -2.7481
528 G A -1.9669
529 Y A -1.7306
530 E A -1.9878
531 C A -2.1193
532 R A -2.9756
533 C A -2.8526
534 A A -1.9136
535 E A -1.7803
536 G A 0.0000
537 F A -2.3059
538 E A -2.9905
539 G A -2.1627
540 T A -1.3546
541 L A -1.7017
542 C A 0.0000
543 D A -3.1987
544 R A -3.3174
545 N A -2.1505
546 V A -1.1346
547 D A -2.0544
548 D A -1.8931
549 C A -1.9499
550 S A -1.6897
551 P A -1.6030
552 D A -2.4384
553 P A -1.6837
554 C A -1.9614
555 H A -2.5041
556 H A -2.0880
557 G A -1.7669
558 R A -2.2984
559 C A -1.4991
560 V A -0.6631
561 D A -1.6103
562 G A -0.0256
563 I A 1.0436
564 A A -0.1171
565 S A -0.0719
566 F A -0.5188
567 S A -0.4623
568 C A -1.0805
569 A A -0.4816
570 C A -0.9000
571 A A -0.4639
572 P A -0.4769
573 G A -0.8977
574 Y A -0.9971
575 T A -0.9593
576 G A -1.2251
577 T A -0.9626
578 R A -2.0131
579 C A 0.0000
580 E A -2.7866
581 S A -1.8394
582 Q A -1.6777
583 V A -1.5191
584 D A -2.4182
585 E A -2.5108
586 C A -2.2910
587 R A -2.8972
588 S A -2.0195
589 Q A -2.5451
590 P A -1.5847
591 C A -1.8334
592 R A -2.6831
593 H A -1.5835
594 G A -1.9761
595 G A -2.3745
596 K A -2.6183
597 C A 0.0000
598 L A -0.9127
599 D A -1.2192
600 L A -0.1863
601 V A 0.0846
602 D A -2.0174
603 K A -1.6445
604 Y A -0.5803
605 L A 0.3230
606 C A -0.8998
607 R A -2.0979
608 C A -1.2640
609 P A -1.2095
610 S A -0.4567
611 G A -0.5889
612 T A 0.0000
613 T A 0.2271
614 G A 0.2680
615 V A 1.3388
616 N A -0.5032
617 C A 0.0000
618 E A -0.4402
619 V A 0.8537
620 N A 0.0189
621 I A 0.2250
622 D A -1.9997
623 D A -2.5774
624 C A -2.1033
625 A A -1.2026
626 S A -1.0995
627 N A -1.2629
628 P A -0.5525
629 C A 0.1397
630 T A 0.2839
631 F A 0.9407
632 G A 0.5395
633 V A 1.1034
634 C A -0.5059
635 R A -2.7862
636 D A -2.8410
637 G A -2.1294
638 I A -0.9026
639 N A -2.1437
640 R A -2.9810
641 Y A -2.5607
642 D A -2.1877
643 C A -0.3359
644 V A 0.5170
645 C A 0.5036
646 Q A -0.9142
647 P A -1.1645
648 G A -1.7458
649 F A -0.5922
650 T A 0.2257
651 G A 0.0834
652 P A -0.2030
653 L A 0.6516
654 C A 0.0000
655 N A -0.3578
656 V A 0.7276
657 E A -1.6044
658 I A -0.8416
659 N A -2.0233
660 E A -2.4922
661 C A -1.1165
662 A A -0.6072
663 S A -0.6831
664 S A -0.3488
665 P A -0.6089
666 C A -0.3576
667 G A -0.9042
668 E A -2.0077
669 G A -1.2870
670 G A -0.6421
671 S A -0.2528
672 C A -0.1486
673 V A -0.3454
674 D A -1.8889
675 G A -2.4914
676 E A -3.1916
677 N A -3.0261
678 G A -2.1544
679 F A -1.7321
680 R A -1.5111
681 C A 0.0000
682 L A 0.8151
683 C A 0.1299
684 P A -0.3350
685 P A -0.2718
686 G A -0.4470
687 S A 0.2703
688 L A 0.9027
689 P A 0.2889
690 P A 0.0765
691 L A 0.5273
692 C A 0.4678
693 L A 0.5297
694 P A -0.0675
695 P A -0.4175
696 S A -0.6616
697 H A -1.1049
698 P A -1.0820
699 C A -1.0984
700 A A -1.0926
701 H A -1.9195
702 E A -1.9298
703 P A -1.3421
704 C A -1.0292
705 S A -1.1240
706 H A -1.2949
707 G A -0.5729
708 I A 0.9986
709 C A 0.0926
710 Y A 0.2770
711 D A -1.2863
712 A A -0.7239
713 P A -0.7237
714 G A -0.6535
715 G A -0.4812
716 F A 0.0457
717 R A -0.4028
718 C A 0.0000
719 V A -0.3259
720 C A -0.9889
721 E A -1.7509
722 P A -1.0616
723 G A -0.6500
724 W A -1.0817
725 S A -1.2647
726 G A -1.1324
727 P A -1.1496
728 R A -2.2318
729 C A 0.0000
730 S A -1.5595
731 Q A -1.3406
732 S A -0.1187
733 L A 0.8440
734 A A -0.5078
735 R A -2.4161
736 D A -3.0587
737 A A -1.6336
738 C A -1.3332
739 E A -2.1906
740 S A -1.3437
741 Q A -1.6896
742 P A -1.2823
743 C A -1.5352
744 R A -2.5694
745 A A -1.2328
746 G A -1.0509
747 G A -1.0511
748 T A -0.7124
749 C A -0.4842
750 S A -0.4942
751 S A -0.9284
752 D A -1.6941
753 G A -1.1585
754 M A 0.3130
755 G A 0.2105
756 F A 0.6101
757 H A -0.7773
758 C A -0.9081
759 T A -0.9731
760 C A -1.0553
761 P A -0.4945
762 P A -0.6013
763 G A -0.2276
764 V A 0.0902
765 Q A -1.0952
766 G A -1.4030
767 R A -2.7294
768 Q A -2.3417
769 C A 0.0000
770 E A -0.9778
771 L A 1.1215
772 L A 1.6814
773 S A 0.4620
774 P A -0.4454
775 C A -1.0618
776 T A -0.5665
777 P A -0.8853
778 N A -1.9936
779 P A -1.3134
780 C A -1.9213
781 E A -2.4542
782 H A -2.3551
783 G A -1.8578
784 G A 0.0000
785 R A -2.6242
786 C A 0.0000
787 E A -1.6879
788 S A -0.7029
789 A A -0.4749
790 P A -0.6215
791 G A -0.8533
792 Q A -0.7159
793 L A 0.9492
794 P A 0.0868
795 V A 0.8362
796 C A -0.9702
797 S A -1.1464
798 C A -1.4995
799 P A -1.3114
800 Q A -1.3452
801 G A 0.0000
802 W A -1.9230
803 Q A -2.0716
804 G A -1.7601
805 P A -1.1222
806 R A -2.1513
807 C A 0.0000
808 Q A -2.6610
809 Q A -2.6290
810 D A -1.7492
811 V A -1.2078
812 D A -1.4648
813 E A -0.9937
814 C A -0.1937
815 A A -0.6664
816 G A -0.8261
817 P A -0.5461
818 A A 0.0239
819 P A -0.2529
820 C A 0.0000
821 G A -0.6789
822 P A -0.6875
823 H A -1.2353
824 G A -0.0439
825 I A 1.6604
826 C A 0.9314
827 T A 0.4270
828 N A -0.1757
829 L A 0.6781
830 A A -0.0258
831 G A -0.8138
832 S A -0.1699
833 F A 0.2615
834 S A 0.5046
835 C A 0.4229
836 T A 0.3544
837 C A -0.5774
838 H A -0.8031
839 G A -0.8163
840 G A 0.0000
841 Y A -1.3530
842 T A -1.4017
843 G A -1.1490
844 P A -0.7848
845 S A -0.8985
846 C A 0.0000
847 D A -2.8447
848 Q A -2.5668
849 D A -2.2367
850 I A -1.1845
851 N A -2.5658
852 D A -2.2225
853 C A -2.5450
854 D A -2.8987
855 P A -2.1849
856 N A -2.5254
857 P A 0.0000
858 C A 0.0000
859 L A -0.5068
860 N A -1.2935
861 G A -0.7379
862 G A 0.0000
863 S A -0.7927
864 C A -1.5474
865 Q A -2.1886
866 D A -2.5307
867 G A -0.8496
868 V A 0.2418
869 G A -0.4755
870 S A -0.4424
871 F A -1.1930
872 S A -1.0581
873 C A -0.7750
874 S A -0.2410
875 C A 0.1293
876 L A 0.9392
877 P A 0.4684
878 G A 0.0000
879 F A -0.7571
880 A A -1.2520
881 G A -1.4355
882 P A -1.0418
883 R A -1.6484
884 C A 0.0000
885 A A -1.5727
886 R A -2.9460
887 D A -2.8308
888 V A -1.3095
889 D A -2.2060
890 E A -1.6228
891 C A -0.8752
892 L A 0.2920
893 S A -0.5750
894 N A -1.1704
895 P A -0.5412
896 C A 0.0000
897 G A -1.2840
898 P A -1.1707
899 G A -0.5300
900 T A -0.4140
901 C A -0.6916
902 T A -0.9184
903 D A -1.6643
904 H A -1.3868
905 V A 0.0127
906 A A -0.0688
907 S A -0.3247
908 F A -0.5527
909 T A -0.0862
910 C A 0.1107
911 T A 0.1574
912 C A -0.2563
913 P A -0.3244
914 P A -0.5419
915 G A 0.0000
916 Y A -1.1018
917 G A -1.0049
918 G A -0.6284
919 F A 1.0087
920 H A -0.6095
921 C A 0.0000
922 E A -2.6555
923 Q A -2.4793
924 D A -2.4333
925 L A -1.3174
926 P A -1.0313
927 D A -1.2738
928 C A -0.5995
929 S A -0.2275
930 P A 0.1539
931 S A -0.1345
932 S A 0.0000
933 C A 0.5017
934 F A 0.4889
935 N A -1.2357
936 G A -0.7961
937 G A -0.0940
938 T A 0.3526
939 C A 0.5628
940 V A 0.4075
941 D A -1.4485
942 G A -0.6276
943 V A 0.1074
944 N A -0.9786
945 S A -0.5490
946 F A -0.2663
947 S A 0.1293
948 C A 0.7992
949 L A 1.4044
950 C A -0.1889
951 R A -1.8859
952 P A -1.1560
953 G A -1.5155
954 Y A -1.3911
955 T A -0.9933
956 G A -0.4755
957 A A 0.0328
958 H A -0.1181
959 C A 0.0000
960 Q A -1.3542
961 H A -1.7549
962 E A -2.5983
963 A A -1.2614
964 D A -1.0973
965 P A -0.4883
966 C A 0.0158
967 L A 0.6195
968 S A -0.4955
969 R A -0.9614
970 P A -0.3923
971 C A -0.3384
972 L A 0.0137
973 H A -0.3359
974 G A -0.1667
975 G A 0.4135
976 V A 1.3605
977 C A 0.4843
978 S A -0.2658
979 A A -0.3576
980 A A -0.6585
981 H A -1.2153
982 P A -0.7950
983 G A -0.5786
984 F A -0.2590
985 R A -1.2067
986 C A -0.2358
987 T A 0.3108
988 C A 0.5399
989 L A 1.0171
990 E A -0.6149
991 S A 0.4109
992 F A 0.6943
993 T A 0.1293
994 G A -0.3471
995 P A -0.8927
996 Q A -0.7443
997 C A 0.0000
998 Q A -0.8406
999 T A 0.5382
1000 L A 1.7905
1001 V A 1.8553
1002 D A -0.4409
1003 W A -0.6767
1004 C A -1.2639
1005 S A -1.4530
1006 R A -2.5049
1007 Q A -2.4022
1008 P A -1.1457
1009 C A -1.6378
1010 Q A -2.0437
1011 N A -2.0387
1012 G A -1.6615
1013 G A -1.6222
1014 R A -1.7783
1015 C A -1.1041
1016 V A -0.4549
1017 Q A -1.1166
1018 T A -0.5881
1019 G A -0.5610
1020 A A -0.2915
1021 Y A -0.1492
1022 C A 0.0000
1023 L A -0.0052
1024 C A -0.8459
1025 P A -0.6573
1026 P A -0.4340
1027 G A -0.8144
1028 W A -1.3086
1029 S A -0.9779
1030 G A -1.3283
1031 R A -1.7102
1032 L A -1.0956
1033 C A 0.0000
1034 D A -2.2006
1035 I A -1.3393
1036 R A -1.9016
1037 S A -1.6434
1038 L A -1.5857
1039 P A -2.0347
1040 C A 0.0000
1041 R A -3.0071
1042 E A -2.2832
1043 A A 0.0000
1044 A A 0.0000
1045 A A -1.2355
1046 Q A -0.8862
1047 I A 0.8373
1048 G A -0.2082
1049 V A -0.7935
1050 R A -2.3061
1051 L A -2.2062
1052 E A -3.1592
1053 Q A -2.4950
1054 L A 0.0000
1055 C A 0.0000
1056 Q A -2.0571
1057 A A -1.4638
1058 G A -1.5115
1059 G A -1.4827
1060 Q A -1.1733
1061 C A 0.0000
1062 V A -0.4787
1063 D A -2.1819
1064 E A -2.8513
1065 D A -2.9171
1066 S A -2.1237
1067 S A -1.7773
1068 H A 0.0000
1069 Y A 0.2744
1070 C A 0.4169
1071 V A 0.6499
1072 C A -0.6701
1073 P A -1.1805
1074 E A -1.9466
1075 G A -1.6674
1076 R A -1.9115
1077 T A -1.4729
1078 G A -1.4174
1079 S A -0.6177
1080 H A -1.0112
1081 C A 0.0000
1082 E A -2.4136
1083 Q A -2.2020
1084 E A -2.3625
1085 V A -0.1800
1086 D A -0.5551
1087 P A 0.0502
1088 C A 0.4086
1089 L A 1.0922
1090 A A -0.0709
1091 Q A -0.9796
1092 P A -0.6818
1093 C A 0.0000
1094 Q A -2.3431
1095 H A -1.6815
1096 G A -1.2186
1097 G A 0.0000
1098 T A -0.4818
1099 C A -0.6641
1100 R A -0.9953
1101 G A -0.1073
1102 Y A 0.9722
1103 M A 1.0460
1104 G A 0.0934
1105 G A 0.1222
1106 Y A 0.3672
1107 M A 0.1624
1108 C A -0.7734
1109 E A -1.1013
1110 C A -1.0060
1111 L A -0.2795
1112 P A -0.9669
1113 G A -1.2915
1114 Y A -2.1829
1115 N A -3.0810
1116 G A -3.1724
1117 D A -2.8540
1118 N A -2.3332
1119 C A 0.0000
1120 E A -3.7797
1121 D A -4.1580
1122 D A -3.2087
1123 V A -1.6385
1124 D A -2.4632
1125 E A -1.8590
1126 C A 0.0000
1127 A A -1.1844
1128 S A -1.1665
1129 Q A -1.4153
1130 P A -0.3510
1131 C A -0.2726
1132 Q A -1.1855
1133 H A -0.9659
1134 G A -0.7531
1135 G A -0.2068
1136 S A 0.0457
1137 C A 0.2538
1138 I A 0.7879
1139 D A -0.6383
1140 L A -0.4963
1141 V A -1.0944
1142 A A -1.6660
1143 R A -1.1302
1144 Y A 0.6398
1145 L A 1.9107
1146 C A 0.0000
1147 S A 0.7428
1148 C A 0.3127
1149 P A -0.2449
1150 P A -0.5179
1151 G A -0.6400
1152 T A 0.0000
1153 L A 1.1785
1154 G A 1.2682
1155 V A 2.2905
1156 L A 1.1795
1157 C A 0.0000
1158 E A -0.0276
1159 I A 0.6589
1160 N A -1.1876
1161 E A -2.4680
1162 D A -2.7343
1163 D A -2.1330
1164 C A -1.2401
1165 G A -1.4563
1166 P A -1.3462
1167 G A -1.3252
1168 P A -1.0276
1169 P A -0.3766
1170 L A 0.3516
1171 D A -1.5277
1172 S A -1.0968
1173 G A -1.1795
1174 P A -1.3949
1175 R A -1.4179
1176 C A 0.0000
1177 L A -1.0034
1178 H A -1.7413
1179 N A -1.7230
1180 G A -1.0923
1181 T A -0.5197
1182 C A -0.2262
1183 V A 0.1881
1184 D A -0.9623
1185 L A -0.3089
1186 V A -0.1068
1187 G A -0.7224
1188 G A -0.9530
1189 F A -0.6391
1190 R A -1.2273
1191 C A -0.4904
1192 T A -0.2775
1193 C A -0.4721
1194 P A -0.5169
1195 P A -0.4130
1196 G A -0.2016
1197 Y A 0.1011
1198 T A 0.3280
1199 G A 0.1508
1200 L A 0.6610
1201 R A -0.6012
1202 C A 0.0000
1203 E A -1.2041
1204 A A -0.8145
1205 D A -0.7521
1206 I A 0.5766
1207 N A -1.4618
1208 E A -2.2325
1209 C A -1.9555
1210 R A -2.7376
1211 S A -1.6867
1212 G A -1.0156
1213 A A 0.0000
1214 C A -1.3984
1215 H A -1.3914
1216 A A -0.9053
1217 A A -0.6972
1218 H A -1.1102
1219 T A -1.7524
1220 R A -2.2574
1221 D A -1.9352
1222 C A -1.3627
1223 L A -0.6839
1224 Q A -0.9191
1225 D A -1.6681
1226 P A -1.1061
1227 G A -1.1579
1228 G A -1.2416
1229 G A -1.2628
1230 F A -1.3137
1231 R A -1.6758
1232 C A 0.0000
1233 L A -0.7828
1234 C A -0.9591
1235 H A -0.7539
1236 A A 0.1369
1237 G A 1.1056
1238 F A 0.8628
1239 S A 0.3172
1240 G A -0.6380
1241 P A -1.1534
1242 R A -1.4774
1243 C A 0.0000
1244 Q A -0.9416
1245 T A 0.5484
1246 V A 2.3311
1247 L A 2.1709
1248 S A 0.4859
1249 P A -0.2836
1250 C A -1.3972
1251 E A -2.1990
1252 S A -1.6314
1253 Q A -2.4258
1254 P A -1.6633
1255 C A -2.1550
1256 Q A -2.6378
1257 H A -2.1528
1258 G A -1.8149
1259 G A -2.1498
1260 Q A -2.2751
1261 C A -2.0240
1262 R A -2.0261
1263 P A -0.7330
1264 S A 0.0000
1265 P A -0.3663
1266 G A -0.4861
1267 P A -0.7066
1268 G A -0.8956
1269 G A -0.8872
1270 G A 0.0000
1271 L A 0.5535
1272 T A -0.0294
1273 F A -0.2483
1274 T A -0.7368
1275 C A -1.4321
1276 H A -1.3812
1277 C A -1.1919
1278 A A -0.8271
1279 Q A -1.2735
1280 P A -1.1631
1281 F A -0.6953
1282 W A -0.7764
1283 G A -0.9549
1284 P A -1.0861
1285 R A -2.1763
1286 C A 0.0000
1287 E A -1.5670
1288 R A -1.4768
1289 V A -0.2327
1290 A A 0.0000
1291 R A -2.4103
1292 S A 0.0000
1293 C A -2.0022
1294 R A -2.4574
1295 E A -1.6918
1296 L A -1.6072
1297 Q A -1.3094
1298 C A -0.2413
1299 P A 0.4748
1300 V A 1.3609
1301 G A 0.7109
1302 V A 0.4662
1303 P A -0.2787
1304 C A -1.1236
1305 Q A -1.4553
1306 Q A -2.5252
1307 T A -1.9418
1308 P A -1.4800
1309 R A -2.7769
1310 G A -2.3522
1311 P A 0.0000
1312 R A -2.1367
1313 C A -0.6796
1314 A A -0.0818
1315 C A 0.7649
1316 P A 0.1861
1317 P A -0.0463
1318 G A 0.1067
1319 L A 0.8981
1320 S A -0.1249
1321 G A -0.6041
1322 P A -0.9709
1323 S A -0.5141
1324 C A -0.4412
1325 R A -1.4936
1326 S A -0.2217
1327 F A 1.1839
1328 P A 0.2583
1329 G A -0.3461
1330 S A -0.6957
1331 P A -0.7006
1332 P A -0.6502
1333 G A -0.6539
1334 A A -0.5587
1335 S A -0.8707
1336 N A -1.3333
1337 A A -0.3410
1338 S A -0.3047
1339 C A -0.4288
1340 A A -0.1255
1341 A A 0.1905
1342 A A 0.0132
1343 P A 0.0000
1344 C A -0.7329
1345 L A -0.0989
1346 H A -0.9219
1347 G A -0.7198
1348 G A -0.9404
1349 S A -0.8977
1350 C A -1.2305
1351 R A -2.0840
1352 P A -0.8887
1353 A A 0.1852
1354 P A 0.8328
1355 L A 1.8415
1356 A A 1.1996
1357 P A 0.7237
1358 F A 1.6319
1359 F A -0.2553
1360 R A -1.9985
1361 C A -1.4303
1362 A A -0.8471
1363 C A -0.6866
1364 A A -0.6693
1365 Q A -1.2935
1366 G A -0.9004
1367 W A -0.6794
1368 T A -0.7591
1369 G A -0.7590
1370 P A -1.2784
1371 R A -1.6053
1372 C A 0.0000
1373 E A -1.2711
1374 A A -0.7216
1375 P A -0.6310
1376 A A -0.4131
1377 A A -0.2680
1378 A A -0.3816
1379 P A -0.7004
1380 E A -1.3209
1381 V A 0.3104
1382 S A -1.1445
1383 E A -2.9202
1384 E A -3.3331
1385 P A -2.5779
1386 R A -2.9287
1387 C A -1.9611
1388 P A -1.5411
1389 R A -1.9710
1390 A A -1.2073
1391 A A -1.3164
1392 C A 0.0000
1393 Q A -2.2440
1394 A A -1.7917
1395 K A -3.4169
1396 R A -3.9472
1397 G A -3.4987
1398 D A -3.9738
1399 Q A -3.7399
1400 R A -3.7621
1401 C A -2.6292
1402 D A -2.9730
1403 R A -3.0251
1404 E A -2.7518
1405 C A 0.0000
1406 N A -1.7484
1407 S A -1.0400
1408 P A -1.0026
1409 G A -1.5319
1410 C A 0.0000
1411 G A -1.2041
1412 W A 0.0000
1413 D A 0.0000
1414 G A -2.4456
1415 G A 0.0000
1416 D A -2.5516
1417 C A 0.0000
1418 S A 0.0000
1419 L A 0.0000
1420 S A -1.2541
1421 V A 0.0000
1422 G A -1.4515
1423 D A -2.0777
1424 P A 0.0000
1425 W A 0.0000
1426 R A -3.0429
1427 Q A -2.6258
1428 C A -1.6904
1429 E A -2.0007
1430 A A -0.3626
1431 L A 0.6700
1432 Q A -0.3924
1433 C A 0.0000
1434 W A -0.4357
1435 R A -1.5117
1436 L A -0.9906
1437 F A 0.0000
1438 N A -1.3628
1439 N A -1.2984
1440 S A -2.1081
1441 R A -2.6113
1442 C A -1.1236
1443 D A -0.9262
1444 P A -0.6179
1445 A A -0.2443
1446 C A 0.0000
1447 S A -0.3894
1448 S A -0.5311
1449 P A -0.7070
1450 A A -1.1098
1451 C A 0.0000
1452 L A 0.0000
1453 Y A 0.0000
1454 D A 0.0000
1455 N A -0.7624
1456 F A 0.0000
1457 D A -2.0376
1458 C A -0.9844
1459 H A -1.6588
1460 A A -0.8836
1461 G A -1.8512
1462 G A -2.7703
1463 R A -4.0450
1464 E A -4.1879
1465 R A -3.7050
1466 T A -2.1065
1467 C A -1.3305
1468 N A -1.3105
1469 P A -0.1839
1470 V A 1.1356
1471 Y A 0.1385
1472 E A -1.2265
1473 K A -1.9157
1474 Y A -0.6919
1475 C A 0.0000
1476 A A 0.0000
1477 D A -2.4384
1478 H A -2.0659
1479 F A 0.0000
1480 A A -1.4375
1481 D A -2.3730
1482 G A -1.9831
1483 R A -2.4875
1484 C A -1.2203
1485 D A -1.4390
1486 Q A -1.6072
1487 G A -0.9443
1488 C A 0.0000
1489 N A -0.7458
1490 T A -0.5324
1491 E A -0.5868
1492 E A 0.0000
1493 C A 0.0000
1494 G A 0.0000
1495 W A -0.2833
1496 D A 0.0000
1497 G A -0.7326
1498 L A 0.0000
1499 D A -1.4285
1500 C A -0.7969
1501 A A 0.0000
1502 S A -1.2842
1503 E A -1.8721
1504 V A -0.8508
1505 P A -0.3618
1506 A A 0.2554
1507 L A 1.0685
1508 L A 0.5877
1509 A A -0.6211
1510 R A -1.8556
1511 G A -1.4395
1512 V A 0.0000
1513 L A 0.0000
1514 V A 0.0000
1515 L A 0.0000
1516 T A 0.0000
1517 V A 0.0000
1518 L A 0.7661
1519 L A 0.2464
1520 P A -0.3741
1521 P A -0.8633
1522 E A -2.8476
1523 E A -2.9407
1524 L A 0.0000
1525 L A -1.3312
1526 R A -2.6610
1527 S A -1.6819
1528 S A -0.9456
1529 A A -1.0350
1530 D A -1.3455
1531 F A 0.0000
1532 L A -0.1819
1533 Q A 0.0000
1534 R A -0.7219
1535 L A 0.0000
1536 S A 0.0000
1537 A A -0.1399
1538 I A -0.0859
1539 L A 0.0000
1540 R A -0.3854
1541 T A 0.0000
1542 S A 0.0000
1543 L A 0.0000
1544 R A -0.4175
1545 F A 0.0353
1546 R A 0.0794
1547 L A 0.4407
1548 D A -0.5999
1549 A A -0.6798
1550 H A -1.4372
1551 G A -1.1626
1552 Q A -1.3118
1553 A A -0.0213
1554 M A 0.5776
1555 V A 0.8281
1556 F A 1.4866
1557 P A 0.3064
1558 Y A 0.0974
1559 H A -1.2866
1560 R A -2.4360
1561 P A -1.6315
1562 S A -1.1714
1563 P A -1.1072
1564 G A -1.1593
1565 S A -1.6998
1566 E A -2.6227
1567 P A -2.2846
1568 R A -3.1023
1569 A A -2.7120
1570 R A -3.4559
1571 R A -3.4501
1572 E A -2.4157
1573 L A -0.3622
1574 A A -0.4339
1575 P A -1.2056
1576 E A -1.6734
1577 V A -0.2098
1578 I A -0.1247
1579 G A 0.0000
1580 S A 0.0000
1581 V A 0.8588
1582 V A 0.0000
1583 M A 0.3996
1584 L A 0.0000
1585 E A -0.3120
1586 I A 0.0000
1587 D A 0.0000
1588 N A 0.0000
1589 R A 0.5389
1590 L A 0.2952
1591 C A 0.0000
1592 L A 0.4883
1593 Q A -0.6375
1594 S A -1.1175
1595 P A -1.5210
1596 E A -2.5072
1597 N A -1.9580
1598 D A -2.2169
1599 H A -1.2568
1600 C A -0.3852
1601 F A 0.0000
1602 P A -0.7786
1603 D A -1.5289
1604 A A 0.0000
1605 Q A -1.4929
1606 S A -0.9282
1607 A A 0.0000
1608 A A 0.0000
1609 D A 0.0000
1610 Y A 0.0000
1611 L A 0.0000
1612 G A 0.0000
1613 A A 0.0000
1614 L A 0.0000
1615 S A -0.9033
1616 A A 0.0000
1617 V A -0.9802
1618 E A -2.1722
1619 R A -2.2413
1620 L A -1.4432
1621 D A -2.2138
1622 F A -0.9340
1623 P A -0.6547
1624 Y A 0.0000
1625 P A -0.1964
1626 L A -0.0375
1627 R A -0.9891
1628 D A -0.8988
1629 V A 0.0000
1630 R A -1.5661
1631 G A -1.4951
1632 E A -1.6735
1633 P A -1.4147
1634 L A -0.5907
1635 E A -1.9164
1636 P A -1.4783
1637 P A -1.6690
1638 E A -2.2236
1639 P A -0.8211
1640 S A 0.0645
1641 V A 1.8248
1642 P A 1.8724
1643 L A 3.0999
1644 L A 3.7773
1645 P A 2.7148
1646 L A 3.5226
1647 L A 3.9813
1648 V A 3.8450
1649 A A 2.7517
1650 G A 2.3724
1651 A A 3.1280
1652 V A 4.0862
1653 L A 4.5753
1654 L A 5.0214
1655 L A 5.3768
1656 V A 5.8283
1657 I A 5.9785
1658 L A 5.6258
1659 V A 5.3274
1660 L A 4.7354
1661 G A 3.4383
1662 V A 3.7067
1663 M A 3.5087
1664 V A 2.1742
1665 A A -0.0334
1666 R A -2.2311
1667 R A -3.8772
1668 K A -4.4127
1669 R A -4.4139
1670 E A -4.0106
1671 H A -2.3892
1672 S A -0.5943
1673 T A 0.4375
1674 L A 2.5702
1675 W A 2.6721
1676 F A 2.1506
1677 P A 0.2377
1678 E A -1.0135
1679 G A 0.1550
1680 F A 2.2805
1681 S A 0.8004
1682 L A 0.6882
1683 H A -1.1494
1684 K A -2.3245
1685 D A -1.6587
1686 V A 0.2500
1687 A A 0.3064
1688 S A -0.3412
1689 G A -1.4063
1690 H A -2.3018
1691 K A -2.9339
1692 G A -3.1176
1693 R A -3.7387
1694 R A -3.6674
1695 E A -3.0474
1696 P A -1.3724
1697 V A -0.0495
1698 G A -1.2693
1699 Q A -1.9733
1700 D A -2.0256
1701 A A -0.2391
1702 L A 0.6876
1703 G A -0.1484
1704 M A 0.1937
1705 K A -1.5522
1706 N A -1.5805
1707 M A -0.2370
1708 A A -1.0762
1709 K A -2.2740
1710 G A -2.0762
1711 E A -2.2768
1712 S A -0.6342
1713 L A 1.4469
1714 M A 1.1342
1715 G A -0.1302
1716 E A -0.9471
1717 V A 0.6204
1718 A A 0.2398
1719 T A -0.1933
1720 D A -1.0947
1721 W A 0.2534
1722 M A 0.0017
1723 D A -1.6594
1724 T A -1.2668
1725 E A -2.1629
1726 C A -0.8834
1727 P A -1.5353
1728 E A -2.7379
1729 A A -1.8899
1730 K A -2.8111
1731 R A -2.3285
1732 L A -0.2033
1733 K A -0.8420
1734 V A -0.2755
1735 E A -2.1788
1736 E A -2.5490
1737 P A -1.6455
1738 G A -0.5915
1739 M A 0.5683
1740 G A -0.6580
1741 A A -1.3065
1742 E A -2.5388
1743 E A -2.2848
1744 A A -0.4800
1745 V A 1.0741
1746 D A 0.3319
1747 C A 0.6711
1748 R A -0.2273
1749 Q A -1.0919
1750 W A -0.0302
1751 T A -0.4974
1752 Q A -0.7686
1753 H A -0.1220
1754 H A 0.0000
1755 L A 0.2952
1756 V A 0.8926
1757 A A 0.0000
1758 A A -0.0709
1759 D A -0.7676
1760 I A 0.1655
1761 R A -0.4859
1762 V A 0.9018
1763 A A 0.4342
1764 P A 0.3782
1765 A A 0.4656
1766 M A 1.3829
1767 A A 1.3392
1768 L A 1.6747
1769 T A 0.4167
1770 P A -0.4454
1771 P A -1.1110
1772 Q A -2.0172
1773 G A -1.9947
1774 D A -2.6290
1775 A A -1.7590
1776 D A -2.5082
1777 A A -1.7060
1778 D A -2.3034
1779 G A -0.9920
1780 M A -0.0179
1781 D A -0.5657
1782 V A 0.0000
1783 N A -0.7479
1784 V A 0.0656
1785 R A -0.6981
1786 G A 0.0000
1787 P A -0.4091
1788 D A -1.6226
1789 G A 0.0000
1790 F A -0.5925
1791 T A 0.0000
1792 P A 0.0000
1793 L A 0.0000
1794 M A 0.0000
1795 L A 0.0000
1796 A A 0.0000
1797 S A 0.0000
1798 F A 0.5073
1799 C A -0.1682
1800 G A -0.5205
1801 G A -0.6291
1802 A A -0.3819
1803 L A -0.0080
1804 E A -0.0995
1805 P A -0.0158
1806 M A 0.6253
1807 P A -0.5898
1808 T A -1.2701
1809 E A -3.1838
1810 E A -4.0526
1811 D A -4.0106
1812 E A -3.4349
1813 A A -2.1444
1814 D A -1.9983
1815 D A -2.2341
1816 T A -1.2977
1817 S A -0.6532
1818 A A -1.0289
1819 S A -0.9937
1820 I A -0.2343
1821 I A 0.0000
1822 S A -0.9075
1823 D A -1.3334
1824 L A 0.0000
1825 I A -0.3969
1826 C A -0.0839
1827 Q A -1.0638
1828 G A -1.0180
1829 A A 0.0000
1830 Q A -1.5060
1831 L A -0.9962
1832 G A -1.3347
1833 A A 0.0000
1834 R A -1.9022
1835 T A 0.0000
1836 D A -3.1307
1837 R A -3.0643
1838 T A -1.9195
1839 G A -1.9513
1840 E A 0.0000
1841 T A 0.0000
1842 A A 0.0000
1843 L A 0.0000
1844 H A 0.0000
1845 L A 0.0000
1846 A A 0.0000
1847 A A 0.0000
1848 R A -0.6222
1849 Y A 0.2384
1850 A A -0.5073
1851 R A -0.5961
1852 A A -1.1038
1853 D A -1.5075
1854 A A 0.0000
1855 A A 0.0000
1856 K A -2.7544
1857 R A -2.3050
1858 L A 0.0000
1859 L A -1.9741
1860 D A -2.5016
1861 A A -1.5297
1862 G A -1.6118
1863 A A 0.0000
1864 D A -2.2023
1865 T A 0.0000
1866 N A -1.8707
1867 A A -1.5470
1868 Q A -1.7023
1869 D A -1.5793
1870 H A -1.9129
1871 S A -1.0538
1872 G A -1.2812
1873 R A -1.3571
1874 T A 0.0000
1875 P A 0.0000
1876 L A 0.0000
1877 H A 0.0000
1878 T A 0.0000
1879 A A 0.0000
1880 V A 0.0000
1881 T A -0.5551
1882 A A -1.0309
1883 D A -1.8871
1884 A A 0.0000
1885 Q A -1.4692
1886 G A -1.2246
1887 V A 0.0000
1888 F A 0.0000
1889 Q A -0.9307
1890 I A -1.0570
1891 L A 0.0000
1892 I A -1.2759
1893 R A -2.3746
1894 N A -2.1905
1895 R A -2.7018
1896 S A -2.0682
1897 T A -1.9937
1898 D A -1.9206
1899 L A -1.4137
1900 D A -1.5400
1901 A A -1.4292
1902 R A -1.7166
1903 M A -1.3165
1904 A A -1.0505
1905 D A -1.1401
1906 G A -1.1822
1907 S A 0.0000
1908 T A 0.0000
1909 A A 0.0000
1910 L A 0.0000
1911 I A 0.0000
1912 L A 0.0000
1913 A A 0.0000
1914 A A 0.0000
1915 R A 0.2652
1916 L A 0.7436
1917 A A 0.1234
1918 V A -0.6482
1919 E A -1.8056
1920 G A -1.8019
1921 M A 0.0000
1922 V A 0.0000
1923 E A -2.5803
1924 E A -1.5152
1925 L A 0.0000
1926 I A -1.2517
1927 A A -0.9305
1928 S A -1.0908
1929 H A -1.4413
1930 A A 0.0000
1931 D A -1.8301
1932 V A -1.2394
1933 N A -1.0814
1934 A A 0.0000
1935 V A -0.1452
1936 D A 0.0000
1937 E A -1.6619
1938 L A -0.3235
1939 G A -0.4969
1940 K A 0.0000
1941 S A 0.0000
1942 A A 0.0000
1943 L A 0.0000
1944 H A 0.0000
1945 W A 0.4265
1946 A A 0.0000
1947 A A 0.0000
1948 A A 0.2062
1949 V A 0.9514
1950 N A -0.3212
1951 N A 0.0000
1952 V A -0.7748
1953 E A -1.9479
1954 A A 0.0000
1955 T A 0.0000
1956 L A -0.5914
1957 A A 0.0000
1958 L A 0.0000
1959 L A -1.5158
1960 K A -2.1834
1961 N A -2.5330
1962 G A -1.9947
1963 A A 0.0000
1964 N A -2.0064
1965 K A -1.3328
1966 D A -1.2670
1967 M A -1.1544
1968 Q A -1.3897
1969 D A 0.0000
1970 S A -1.1183
1971 K A -1.4461
1972 E A -2.0637
1973 E A 0.0000
1974 T A 0.0000
1975 P A 0.0000
1976 L A 0.0000
1977 F A 0.0000
1978 L A 0.0000
1979 A A 0.0000
1980 A A 0.0000
1981 R A -1.3071
1982 E A -1.1249
1983 G A -0.8259
1984 S A 0.0000
1985 Y A -0.8647
1986 E A -1.4742
1987 A A 0.0000
1988 A A 0.0000
1989 K A -1.5118
1990 L A -0.8610
1991 L A 0.0000
1992 L A -0.7547
1993 D A -1.5090
1994 H A -0.5979
1995 F A 0.7887
1996 A A 0.0000
1997 N A -0.8823
1998 R A -1.3561
1999 E A -2.0186
2000 I A -1.4605
2001 T A -1.5125
2002 D A 0.0000
2003 H A -1.2048
2004 L A -0.0095
2005 D A -1.5294
2006 R A -1.3120
2007 L A -1.1467
2008 P A 0.0000
2009 R A -2.3922
2010 D A -2.1173
2011 V A 0.0000
2012 A A 0.0000
2013 Q A -2.6863
2014 E A -2.5903
2015 R A -1.9733
2016 L A -0.3749
2017 H A -1.5347
2018 Q A -2.4340
2019 D A -2.3318
2020 I A 0.0000
2021 V A -2.6237
2022 R A -3.4685
2023 L A -2.1416
2024 L A 0.0000
2025 D A -2.9461
2026 Q A -2.4848
2027 P A -1.6427
2028 S A -1.3006
2029 G A -1.4122
2030 P A -1.7747
2031 R A -2.3331
2032 S A -1.7049
2033 P A -1.4140
2034 P A -1.1561
2035 G A -1.0268
2036 P A -0.8756
2037 H A -1.0506
2038 G A -0.3063
2039 L A 0.8978
2040 G A 0.5541
2041 P A 1.1682
2042 L A 2.3784
2043 L A 2.3186
2044 C A 1.4982
2045 P A 0.4154
2046 P A -0.1985
2047 G A 0.3147
2048 A A 1.0885
2049 F A 2.5435
2050 L A 2.2079
2051 P A 1.1148
2052 G A 0.1432
2053 L A 0.4803
2054 K A -1.0105
2055 A A -0.6610
2056 A A -1.0012
2057 Q A -1.6537
2058 S A -1.3799
2059 G A -1.4561
2060 S A -1.6311
2061 K A -2.7451
2062 K A -3.0051
2063 S A -2.5802
2064 R A -3.2964
2065 R A -3.1535
2066 P A -1.9955
2067 P A -1.3600
2068 G A -1.5445
2069 K A -2.1198
2070 A A -0.8081
2071 G A -0.1878
2072 L A 1.0599
2073 G A -0.2300
2074 P A -0.8389
2075 Q A -1.6978
2076 G A -1.5531
2077 P A -1.7109
2078 R A -2.7820
2079 G A -2.7453
2080 R A -3.1607
2081 G A -2.6837
2082 K A -2.9204
2083 K A -1.7276
2084 L A 0.6136
2085 T A 0.8289
2086 L A 1.8717
2087 A A 1.0960
2088 C A 0.8778
2089 P A -0.1666
2090 G A -0.2681
2091 P A 0.2238
2092 L A 1.0208
2093 A A -0.1527
2094 D A -1.6207
2095 S A -0.7624
2096 S A 0.0360
2097 V A 1.4004
2098 T A 1.0528
2099 L A 1.4389
2100 S A 0.7977
2101 P A 0.3859
2102 V A 0.5048
2103 D A -1.0391
2104 S A -0.3838
2105 L A 0.0921
2106 D A -1.6549
2107 S A -1.3813
2108 P A -1.5368
2109 R A -1.9728
2110 P A -0.6444
2111 F A 1.0558
2112 G A -0.1593
2113 G A -0.3037
2114 P A -0.6273
2115 P A -0.3052
2116 A A -0.0656
2117 S A 0.1944
2118 P A 0.1833
2119 G A 0.3311
2120 G A 0.3131
2121 F A 1.1792
2122 P A 0.6800
2123 L A 0.6453
2124 E A -1.4937
2125 G A -0.5837
2126 P A 0.0652
2127 Y A 0.9975
2128 A A 0.4730
2129 A A 0.2170
2130 A A 0.3282
2131 T A -0.0006
2132 A A 0.0216
2133 T A 0.3713
2134 A A 0.8329
2135 V A 1.9957
2136 S A 1.3613
2137 L A 1.7029
2138 A A 0.5667
2139 Q A -0.2058
2140 L A 0.7509
2141 G A -0.3080
2142 G A -1.0522
2143 P A -1.1536
2144 G A -1.7707
2145 R A -2.1089
2146 A A -0.9934
2147 G A -0.6281
2148 L A 0.1662
2149 G A -1.0530
2150 R A -2.5725
2151 Q A -2.4596
2152 P A -1.8644
2153 P A -1.2849
2154 G A -0.9669
2155 G A -0.0626
2156 C A 1.5264
2157 V A 2.8436
2158 L A 2.7111
2159 S A 1.8858
2160 L A 2.3827
2161 G A 1.0130
2162 L A 1.9113
2163 L A 1.7218
2164 N A -0.0229
2165 P A 0.3817
2166 V A 1.1075
2167 A A 1.3265
2168 V A 1.9313
2169 P A 1.5595
2170 L A 1.2680
2171 D A -0.4181
2172 W A 0.2947
2173 A A -0.1708
2174 R A -0.6894
2175 L A 0.6417
2176 P A 0.1736
2177 P A -0.6191
2178 P A -0.6891
2179 A A -0.8197
2180 P A -0.8706
2181 P A -0.7355
2182 G A -0.8507
2183 P A -0.7268
2184 S A 0.0000
2185 F A -0.3646
2186 L A 0.3827
2187 L A 0.3361
2188 P A 0.4051
2189 L A 1.0714
2190 A A 0.0753
2191 P A -0.9134
2192 G A -1.3805
2193 P A -0.8968
2194 Q A -0.2832
2195 L A 1.6217
2196 L A 1.4179
2197 N A -0.4642
2198 P A -0.9469
2199 G A -0.7016
2200 T A -0.3227
2201 P A 0.3125
2202 V A 1.4094
2203 S A 0.3648
2204 P A -1.1774
2205 Q A -2.8635
2206 E A -3.4573
2207 R A -2.9825
2208 P A -1.5096
2209 P A -0.8254
2210 P A 0.0000
2211 Y A 1.0737
2212 L A 1.9302
2213 A A 1.6268
2214 V A 1.8955
2215 P A 0.5616
2216 G A -0.5043
2217 H A -2.0463
2218 G A -2.7029
2219 E A -3.1190
2220 E A -2.6519
2221 Y A -0.1499
2222 P A 0.1437
2223 A A 0.1421
2224 A A -0.1807
2225 G A -0.6259
2226 A A -0.7128
2227 H A -1.2285
2228 S A -0.9626
2229 S A -0.7208
2230 P A -0.9082
2231 P A -1.2537
2232 K A -2.2152
2233 A A -1.3323
2234 R A -0.7813
2235 F A 1.3124
2236 L A 1.4682
2237 R A 0.1468
2238 V A 1.0377
2239 P A -0.1570
2240 S A -1.1287
2241 E A -2.4863
2242 H A -1.7509
2243 P A -0.2581
2244 Y A 1.7293
2245 L A 2.0435
2246 T A 0.7356
2247 P A -0.1213
2248 S A -0.8938
2249 P A -1.3622
2250 E A -2.0924
2251 S A -1.6811
2252 P A -1.7377
2253 E A -2.2320
2254 H A -1.3657
2255 W A 0.3247
2256 A A 0.2768
2257 S A -0.1725
2258 P A -0.5179
2259 S A -0.5844
2260 P A -0.6141
2261 P A -0.2360
2262 S A 0.1583
2263 L A 0.9257
2264 S A -0.1824
2265 D A -1.1766
2266 W A -0.0971
2267 S A -1.0665
2268 E A -2.0011
2269 S A -1.3104
2270 T A -0.7299
2271 P A -0.7293
2272 S A -0.5028
2273 P A -0.4839
2274 A A -0.6147
2275 T A -0.5858
2276 A A -0.5433
2277 T A -0.4070
2278 G A -0.3976
2279 A A 0.1800
2280 M A 0.9005
2281 A A 0.3896
2282 T A -0.1675
2283 T A -0.8494
2284 T A -0.8656
2285 G A -0.3954
2286 A A 0.5609
2287 L A 1.3496
2288 P A 0.4213
2289 A A -0.3796
2290 Q A -1.0650
2291 P A -0.0628
2292 L A 1.4497
2293 P A 1.3162
2294 L A 1.7293
2295 S A 1.4723
2296 V A 1.8762
2297 P A 0.8053
2298 S A 0.2997
2299 S A 0.5469
2300 L A 1.1406
2301 A A 0.2778
2302 Q A -1.0478
2303 A A -1.1411
2304 Q A -1.7979
2305 T A -1.2296
2306 Q A -0.9138
2307 L A 0.5208
2308 G A -0.4420
2309 P A -0.8698
2310 Q A -1.8339
2311 P A -1.6047
2312 E A -1.3057
2313 V A 0.6758
2314 T A -0.1594
2315 P A -1.0946
2316 K A -2.9776
2317 R A -2.9373
2318 Q A -1.0758
2319 V A 1.4618
2320 L A 2.1438
2321 A A 1.1369
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 -0.0074 7.3026 View CSV PDB
4.5 -0.0892 7.234 View CSV PDB
5.0 -0.1899 7.234 View CSV PDB
5.5 -0.2952 7.234 View CSV PDB
6.0 -0.3922 7.234 View CSV PDB
6.5 -0.4731 7.234 View CSV PDB
7.0 -0.5372 7.234 View CSV PDB
7.5 -0.5895 7.234 View CSV PDB
8.0 -0.6341 7.234 View CSV PDB
8.5 -0.6696 7.234 View CSV PDB
9.0 -0.6921 7.234 View CSV PDB