Project name: C76R

Status: done

Started: 2026-05-10 08:17:30
Chain sequence(s) A: MGPGARGRRRRRRPMSPPPPPPPVRALPLLLLLAGPGAAAPPCLDGSPCANGGRCTQLPSREAACLCPPGWVGERRQLEDPCHSGPCAGRGVCQSSVVAGTARFSCRCPRGFRGPDCSLPDPCLSSPCAHGARCSVGPDGRFLCSCPPGYQGRSCRSDVDECRVGEPCRHGGTCLNTPGSFRCQCPAGYTGPLCENPAVPCAPSPCRNGGTCRQSGDLTYDCACLPGFEGQNCEVNVDDCPGHRCLNGGTCVDGVNTYNCQCPPEWTGQFCTEDVDECQLQPNACHNGGTCFNTLGGHSCVCVNGWTGESCSQNIDDCATAVCFHGATCHDRVASFYCACPMGKTGLLCHLDDACVSNPCHEDAICDTNPVNGRAICTCPPGFTGGACDQDVDECSIGANPCEHLGRCVNTQGSFLCQCGRGYTGPRCETDVNECLSGPCRNQATCLDRIGQFTCICMAGFTGTYCEVDIDECQSSPCVNGGVCKDRVNGFSCTCPSGFSGSTCQLDVDECASTPCRNGAKCVDQPDGYECRCAEGFEGTLCDRNVDDCSPDPCHHGRCVDGIASFSCACAPGYTGTRCESQVDECRSQPCRHGGKCLDLVDKYLCRCPSGTTGVNCEVNIDDCASNPCTFGVCRDGINRYDCVCQPGFTGPLCNVEINECASSPCGEGGSCVDGENGFRCLCPPGSLPPLCLPPSHPCAHEPCSHGICYDAPGGFRCVCEPGWSGPRCSQSLARDACESQPCRAGGTCSSDGMGFHCTCPPGVQGRQCELLSPCTPNPCEHGGRCESAPGQLPVCSCPQGWQGPRCQQDVDECAGPAPCGPHGICTNLAGSFSCTCHGGYTGPSCDQDINDCDPNPCLNGGSCQDGVGSFSCSCLPGFAGPRCARDVDECLSNPCGPGTCTDHVASFTCTCPPGYGGFHCEQDLPDCSPSSCFNGGTCVDGVNSFSCLCRPGYTGAHCQHEADPCLSRPCLHGGVCSAAHPGFRCTCLESFTGPQCQTLVDWCSRQPCQNGGRCVQTGAYCLCPPGWSGRLCDIRSLPCREAAAQIGVRLEQLCQAGGQCVDEDSSHYCVCPEGRTGSHCEQEVDPCLAQPCQHGGTCRGYMGGYMCECLPGYNGDNCEDDVDECASQPCQHGGSCIDLVARYLCSCPPGTLGVLCEINEDDCGPGPPLDSGPRCLHNGTCVDLVGGFRCTCPPGYTGLRCEADINECRSGACHAAHTRDCLQDPGGGFRCLCHAGFSGPRCQTVLSPCESQPCQHGGQCRPSPGPGGGLTFTCHCAQPFWGPRCERVARSCRELQCPVGVPCQQTPRGPRCACPPGLSGPSCRSFPGSPPGASNASCAAAPCLHGGSCRPAPLAPFFRCACAQGWTGPRCEAPAAAPEVSEEPRCPRAACQAKRGDQRCDRECNSPGCGWDGGDCSLSVGDPWRQCEALQCWRLFNNSRCDPACSSPACLYDNFDCHAGGRERTCNPVYEKYCADHFADGRCDQGCNTEECGWDGLDCASEVPALLARGVLVLTVLLPPEELLRSSADFLQRLSAILRTSLRFRLDAHGQAMVFPYHRPSPGSEPRARRELAPEVIGSVVMLEIDNRLCLQSPENDHCFPDAQSAADYLGALSAVERLDFPYPLRDVRGEPLEPPEPSVPLLPLLVAGAVLLLVILVLGVMVARRKREHSTLWFPEGFSLHKDVASGHKGRREPVGQDALGMKNMAKGESLMGEVATDWMDTECPEAKRLKVEEPGMGAEEAVDCRQWTQHHLVAADIRVAPAMALTPPQGDADADGMDVNVRGPDGFTPLMLASFCGGALEPMPTEEDEADDTSASIISDLICQGAQLGARTDRTGETALHLAARYARADAAKRLLDAGADTNAQDHSGRTPLHTAVTADAQGVFQILIRNRSTDLDARMADGSTALILAARLAVEGMVEELIASHADVNAVDELGKSALHWAAAVNNVEATLALLKNGANKDMQDSKEETPLFLAAREGSYEAAKLLLDHFANREITDHLDRLPRDVAQERLHQDIVRLLDQPSGPRSPPGPHGLGPLLCPPGAFLPGLKAAQSGSKKSRRPPGKAGLGPQGPRGRGKKLTLACPGPLADSSVTLSPVDSLDSPRPFGGPPASPGGFPLEGPYAAATATAVSLAQLGGPGRAGLGRQPPGGCVLSLGLLNPVAVPLDWARLPPPAPPGPSFLLPLAPGPQLLNPGTPVSPQERPPPYLAVPGHGEEYPAAGAHSSPPKARFLRVPSEHPYLTPSPESPEHWASPSPPSLSDWSESTPSPATATGAMATTTGALPAQPLPLSVPSSLAQAQTQLGPQPEVTPKRQVLA
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:22)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:23)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:23:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cb6f746036fca11/tmp/folded.pdb                (00:23:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:51:18)
Show buried residues

Minimal score value
-4.5367
Maximal score value
5.544
Average score
-0.7658
Total score value
-1777.4267

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 0.7309
2 G A -0.0938
3 P A -0.4604
4 G A -1.0806
5 A A -1.2439
6 R A -2.5781
7 G A -2.6857
8 R A -3.7567
9 R A -4.2073
10 R A -4.4980
11 R A -4.4239
12 R A -3.9764
13 R A -3.0231
14 P A -1.1418
15 M A 0.1274
16 S A -0.1651
17 P A -0.3333
18 P A -0.5245
19 P A -0.6663
20 P A -0.6732
21 P A -0.4312
22 P A -0.3621
23 P A -0.0301
24 V A 0.8625
25 R A -0.6918
26 A A 0.4814
27 L A 1.8335
28 P A 1.7014
29 L A 3.3061
30 L A 3.9338
31 L A 3.8368
32 L A 3.7085
33 L A 2.8423
34 A A 1.3612
35 G A 0.0115
36 P A -0.4713
37 G A -0.6675
38 A A -0.2925
39 A A -0.2548
40 A A -0.5196
41 P A -1.2509
42 P A 0.0000
43 C A 0.0000
44 L A -0.3050
45 D A -1.5471
46 G A -1.0702
47 S A -0.9057
48 P A -1.1320
49 C A 0.0000
50 A A -1.3698
51 N A -1.7411
52 G A -1.2215
53 G A -1.1941
54 R A -1.7749
55 C A -0.6074
56 T A -0.7723
57 Q A -1.6955
58 L A -1.2729
59 P A -1.2960
60 S A -1.7888
61 R A -3.0230
62 E A -2.8172
63 A A 0.0000
64 A A -1.0959
65 C A 0.0000
66 L A 0.5949
67 C A -0.2760
68 P A -0.3575
69 P A -0.5220
70 G A -1.1122
71 W A -1.2897
72 V A -1.1177
73 G A -1.4025
74 E A -2.3772
75 R A -2.1794
76 R A -2.1495
77 Q A -2.0764
78 L A -1.7050
79 E A -2.4499
80 D A -1.7705
81 P A -1.4082
82 C A -1.0033
83 H A -1.5523
84 S A -1.1569
85 G A -0.8742
86 P A -0.5763
87 C A -0.7892
88 A A -0.5137
89 G A -0.9871
90 R A -1.6622
91 G A -1.0698
92 V A 0.3446
93 C A -0.3792
94 Q A -0.9937
95 S A -0.6274
96 S A -0.1141
97 V A 0.7653
98 V A 1.6257
99 A A 0.6541
100 G A -0.1761
101 T A -0.0967
102 A A 0.0000
103 R A -1.3193
104 F A -0.8147
105 S A -0.9049
106 C A -0.9831
107 R A -1.7423
108 C A -1.0636
109 P A -1.2349
110 R A -1.7313
111 G A -0.3024
112 F A -0.1295
113 R A -0.6030
114 G A -0.5205
115 P A -0.7099
116 D A -0.7019
117 C A 0.0000
118 S A -0.2087
119 L A 0.5230
120 P A 0.0693
121 D A -0.0154
122 P A 0.2598
123 C A 0.4167
124 L A 0.7158
125 S A 0.2439
126 S A -0.1327
127 P A -0.3913
128 C A -1.1721
129 A A -1.5146
130 H A -1.6921
131 G A -1.2895
132 A A -1.5886
133 R A -1.8658
134 C A -0.2591
135 S A -0.0645
136 V A 0.2471
137 G A 0.0000
138 P A -1.1156
139 D A -2.0993
140 G A -1.3010
141 R A -1.4515
142 F A -0.3460
143 L A 0.0076
144 C A -0.7678
145 S A -0.9898
146 C A -1.3727
147 P A -0.8427
148 P A -0.4891
149 G A -0.7815
150 Y A -1.7656
151 Q A -2.3873
152 G A -2.4358
153 R A -2.3810
154 S A -1.9250
155 C A 0.0000
156 R A -2.8997
157 S A -2.2249
158 D A -1.7778
159 V A -1.0612
160 D A -1.1440
161 E A -1.4076
162 C A -1.4111
163 R A -1.6915
164 V A 0.1375
165 G A -1.0028
166 E A -2.3744
167 P A -1.7566
168 C A 0.0000
169 R A -2.9098
170 H A -2.1630
171 G A -1.7535
172 G A -1.7675
173 T A -1.3171
174 C A -1.4973
175 L A -0.8328
176 N A -1.1988
177 T A -0.7933
178 P A -0.9067
179 G A -1.0319
180 S A -0.7925
181 F A -0.9457
182 R A -1.8938
183 C A -1.6627
184 Q A -1.3877
185 C A -1.2659
186 P A -0.6543
187 A A 0.1196
188 G A 0.1049
189 Y A -0.5598
190 T A -0.6984
191 G A -0.9384
192 P A -1.0858
193 L A -1.3665
194 C A 0.0000
195 E A -1.7013
196 N A -1.5479
197 P A -0.4987
198 A A 0.4308
199 V A 1.1832
200 P A 0.0000
201 C A -0.1973
202 A A 0.3097
203 P A 0.0344
204 S A -0.6830
205 P A -1.0234
206 C A -2.1631
207 R A -2.8895
208 N A -1.9500
209 G A -1.3100
210 G A -1.5502
211 T A -1.1706
212 C A -1.8342
213 R A -2.9513
214 Q A -2.4193
215 S A -1.7886
216 G A -1.4113
217 D A -1.1050
218 L A 0.7661
219 T A -0.5283
220 Y A -1.6728
221 D A -2.8539
222 C A -2.2954
223 A A -0.9031
224 C A -0.8420
225 L A 0.1301
226 P A 0.0076
227 G A -0.4420
228 F A -1.0452
229 E A -2.2261
230 G A -1.8336
231 Q A -2.3846
232 N A -2.3302
233 C A 0.0000
234 E A -2.3412
235 V A -0.8653
236 N A -0.7033
237 V A -0.8128
238 D A -1.8828
239 D A -1.8837
240 C A -1.6799
241 P A -1.3834
242 G A -1.3436
243 H A -1.6174
244 R A -2.0555
245 C A -0.9654
246 L A 0.0955
247 N A -0.8311
248 G A -0.5767
249 G A 0.0000
250 T A -0.6302
251 C A -0.9027
252 V A -0.5205
253 D A -1.0489
254 G A -0.3162
255 V A 0.6618
256 N A -0.8125
257 T A -0.7494
258 Y A -1.3856
259 N A -1.8281
260 C A -1.3330
261 Q A -1.4028
262 C A -1.0948
263 P A -0.6453
264 P A -0.8600
265 E A -1.3412
266 W A -1.2596
267 T A -1.6107
268 G A -1.5498
269 Q A -1.9175
270 F A -1.3502
271 C A 0.0000
272 T A -1.2220
273 E A -2.1587
274 D A -1.4970
275 V A 0.0000
276 D A -1.8839
277 E A -1.3978
278 C A -1.2422
279 Q A -1.4505
280 L A -0.2433
281 Q A -1.5846
282 P A -1.5750
283 N A -1.8516
284 A A -1.3949
285 C A 0.0000
286 H A -1.1249
287 N A -0.7358
288 G A -0.6407
289 G A -0.2701
290 T A 0.2466
291 C A -0.2927
292 F A 0.3096
293 N A -0.6845
294 T A 0.0902
295 L A 0.6511
296 G A -0.4927
297 G A -0.3984
298 H A -0.6905
299 S A -0.2767
300 C A 0.0949
301 V A 0.4299
302 C A 0.0812
303 V A 0.5126
304 N A -0.5080
305 G A 0.0000
306 W A 0.0000
307 T A -0.9146
308 G A -1.3158
309 E A -2.0849
310 S A -1.4315
311 C A 0.0000
312 S A -1.4334
313 Q A -2.0260
314 N A -1.5060
315 I A -0.7704
316 D A -1.7998
317 D A -0.8056
318 C A -0.2541
319 A A -0.2181
320 T A 0.1212
321 A A 0.7746
322 V A 1.9330
323 C A 1.3935
324 F A 0.5962
325 H A -1.0024
326 G A -0.6161
327 A A 0.0845
328 T A 0.1696
329 C A 0.3172
330 H A -0.7019
331 D A -1.0291
332 R A -0.8478
333 V A -0.1232
334 A A -0.3064
335 S A -0.3067
336 F A 0.3106
337 Y A 0.9625
338 C A 0.0000
339 A A 0.5720
340 C A 0.4200
341 P A 0.1196
342 M A 0.7711
343 G A -0.1437
344 K A -1.0652
345 T A -0.6891
346 G A 0.2315
347 L A 1.7731
348 L A 1.5495
349 C A 0.0000
350 H A -0.2459
351 L A -1.3010
352 D A -2.3456
353 D A -1.5834
354 A A -1.5362
355 C A -0.5881
356 V A 0.4493
357 S A -0.3023
358 N A -1.1022
359 P A -1.1082
360 C A -1.3037
361 H A -2.1663
362 E A -2.8540
363 D A -2.2007
364 A A -0.8522
365 I A 0.9845
366 C A -0.1897
367 D A -1.2603
368 T A 0.0000
369 N A 0.0000
370 P A -0.8684
371 V A -0.6325
372 N A -1.7612
373 G A -2.0667
374 R A -2.5211
375 A A 0.0000
376 I A 0.0312
377 C A -0.1978
378 T A 0.3578
379 C A -0.2982
380 P A 0.0000
381 P A -0.4580
382 G A -0.7520
383 F A -1.4853
384 T A -1.2206
385 G A -1.3827
386 G A -0.9395
387 A A -1.2882
388 C A 0.0000
389 D A -2.9352
390 Q A -2.6201
391 D A -2.0603
392 V A -0.9366
393 D A -0.8449
394 E A -0.1677
395 C A -0.0708
396 S A 0.1973
397 I A 1.1711
398 G A -0.0551
399 A A -0.5245
400 N A -1.1730
401 P A -0.8039
402 C A 0.0000
403 E A -1.7403
404 H A -1.0944
405 L A 0.1886
406 G A 0.0000
407 R A -2.0519
408 C A 0.0000
409 V A 0.0247
410 N A -0.3764
411 T A -0.4378
412 Q A -1.8331
413 G A -1.2816
414 S A -0.2901
415 F A 0.3713
416 L A 0.6758
417 C A -0.9825
418 Q A -1.6087
419 C A -1.6339
420 G A -1.2472
421 R A -2.0360
422 G A -1.4616
423 Y A -1.4734
424 T A -1.6523
425 G A -1.5203
426 P A -1.2260
427 R A -2.4858
428 C A 0.0000
429 E A -2.5747
430 T A -1.9224
431 D A -2.2645
432 V A -1.1173
433 N A -0.9910
434 E A -1.0565
435 C A -0.2167
436 L A 0.9095
437 S A 0.0617
438 G A -0.5707
439 P A -0.3982
440 C A -0.8219
441 R A -2.1786
442 N A -1.8596
443 Q A -1.8262
444 A A -0.5340
445 T A 0.1149
446 C A 0.2012
447 L A 0.0352
448 D A -1.2068
449 R A -1.7671
450 I A -0.4179
451 G A 0.0000
452 Q A -1.6503
453 F A -0.6195
454 T A 0.0541
455 C A 0.6671
456 I A 1.4660
457 C A 0.6660
458 M A 0.2159
459 A A 0.3421
460 G A 0.0000
461 F A -0.2992
462 T A 0.1028
463 G A -0.0271
464 T A 0.2673
465 Y A 0.2686
466 C A 0.0000
467 E A -1.0572
468 V A -0.3084
469 D A -1.8890
470 I A -1.5909
471 D A -3.3540
472 E A -3.1270
473 C A -2.2855
474 Q A -2.2838
475 S A -1.3723
476 S A -0.6810
477 P A -0.1766
478 C A 0.2755
479 V A 0.5252
480 N A -0.7770
481 G A -0.2705
482 G A 0.3525
483 V A 1.2245
484 C A -0.5903
485 K A -2.3588
486 D A -3.7070
487 R A -2.9589
488 V A -0.6691
489 N A -1.5289
490 G A -1.5509
491 F A -1.7260
492 S A -0.8483
493 C A 0.1753
494 T A 0.3581
495 C A 0.3457
496 P A -0.3656
497 S A -0.9724
498 G A -1.9384
499 F A -1.0756
500 S A -0.6272
501 G A -0.5203
502 S A -0.2350
503 T A 0.0413
504 C A 0.0000
505 Q A -1.0013
506 L A -0.3565
507 D A -2.5301
508 V A -1.8852
509 D A -2.8808
510 E A -2.7968
511 C A -1.7416
512 A A -0.9833
513 S A -0.7096
514 T A -0.9450
515 P A -0.8590
516 C A 0.0000
517 R A -3.1501
518 N A -2.4385
519 G A -2.1241
520 A A -2.7729
521 K A -2.9127
522 C A -2.3922
523 V A -2.1183
524 D A -3.2811
525 Q A -2.9010
526 P A -2.5557
527 D A -2.9111
528 G A -2.2524
529 Y A -2.2353
530 E A -2.6594
531 C A -2.4769
532 R A -3.1740
533 C A -2.8908
534 A A -1.9230
535 E A -1.8443
536 G A -1.1842
537 F A -2.5256
538 E A -3.2069
539 G A -2.2961
540 T A -1.5207
541 L A -1.8211
542 C A 0.0000
543 D A -3.6586
544 R A -3.8817
545 N A -2.7826
546 V A -1.9662
547 D A -2.6395
548 D A -1.8079
549 C A -2.0286
550 S A -1.7606
551 P A -1.5928
552 D A -2.8142
553 P A -1.8908
554 C A 0.0000
555 H A -2.4699
556 H A -1.9231
557 G A -1.8114
558 R A -2.3418
559 C A -1.5112
560 V A -0.6506
561 D A -1.8218
562 G A -0.1759
563 I A 0.8858
564 A A -0.2326
565 S A -0.1233
566 F A -0.3761
567 S A -0.4833
568 C A -1.0890
569 A A -0.4844
570 C A -0.8931
571 A A -0.7758
572 P A -0.4322
573 G A -0.7704
574 Y A -0.9525
575 T A -0.9328
576 G A -1.2209
577 T A -0.9937
578 R A -2.2795
579 C A 0.0000
580 E A -2.4452
581 S A -1.7016
582 Q A -1.4320
583 V A -1.3778
584 D A -2.2561
585 E A -2.2270
586 C A -2.2779
587 R A -2.8742
588 S A -1.8820
589 Q A -2.6564
590 P A -1.4883
591 C A -1.8338
592 R A -2.7593
593 H A -1.6636
594 G A -2.0086
595 G A -2.2551
596 K A -2.8061
597 C A -1.8677
598 L A -0.9672
599 D A -1.8021
600 L A -0.1522
601 V A 0.1059
602 D A -2.0250
603 K A -1.8246
604 Y A -0.8678
605 L A 0.1920
606 C A 0.0000
607 R A -2.1270
608 C A -1.2288
609 P A -1.2599
610 S A -0.5498
611 G A -0.6114
612 T A 0.0000
613 T A 0.2010
614 G A 0.2749
615 V A 1.3017
616 N A -0.5134
617 C A 0.0000
618 E A -0.4628
619 V A 0.7558
620 N A -0.6254
621 I A 0.2081
622 D A -1.9618
623 D A -2.6046
624 C A -1.8805
625 A A -0.9647
626 S A -1.1686
627 N A -1.2745
628 P A -0.4783
629 C A -0.0676
630 T A 0.2974
631 F A 0.8247
632 G A 0.3246
633 V A 0.8389
634 C A -0.6119
635 R A -2.6963
636 D A -2.5962
637 G A -2.0559
638 I A -0.8691
639 N A -2.1104
640 R A -3.0648
641 Y A -2.6846
642 D A -2.3342
643 C A 0.0000
644 V A 0.1967
645 C A -0.0757
646 Q A -1.2784
647 P A -1.5373
648 G A -1.8894
649 F A -0.6896
650 T A 0.0547
651 G A 0.1304
652 P A -0.1672
653 L A 0.4052
654 C A 0.0000
655 N A -0.4260
656 V A 0.6285
657 E A -1.4577
658 I A -0.8943
659 N A -1.8075
660 E A -1.7579
661 C A -0.8646
662 A A -0.6117
663 S A -0.5034
664 S A -0.3689
665 P A -0.2814
666 C A -0.0945
667 G A -0.6650
668 E A -2.0022
669 G A -1.2992
670 G A -0.4818
671 S A -0.4770
672 C A -0.2473
673 V A -0.5165
674 D A -2.4307
675 G A -2.4139
676 E A -3.3040
677 N A -2.9022
678 G A -1.8203
679 F A -1.1903
680 R A -1.1685
681 C A 0.0349
682 L A 0.8370
683 C A 0.2598
684 P A -0.3363
685 P A -0.3288
686 G A -0.5208
687 S A -0.1714
688 L A 0.5328
689 P A 0.5332
690 P A 0.3616
691 L A 1.0929
692 C A 0.0000
693 L A 0.2850
694 P A -0.4244
695 P A -0.5476
696 S A -0.5943
697 H A -0.7976
698 P A -1.1257
699 C A -0.9722
700 A A -1.1262
701 H A -1.8923
702 E A -1.8202
703 P A 0.0000
704 C A 0.0000
705 S A -0.9868
706 H A -0.7155
707 G A 0.2417
708 I A 1.7537
709 C A 0.3917
710 Y A 0.0846
711 D A -1.7741
712 A A -1.1750
713 P A -0.9779
714 G A -0.9589
715 G A -0.8522
716 F A -1.1679
717 R A -1.0702
718 C A -0.1148
719 V A 1.4857
720 C A -0.3013
721 E A -1.3085
722 P A -0.9144
723 G A -0.7354
724 W A -0.7113
725 S A -0.7841
726 G A -0.9017
727 P A -1.2401
728 R A -1.7791
729 C A 0.0000
730 S A -1.3725
731 Q A -1.3918
732 S A -0.4349
733 L A 0.0375
734 A A -0.8804
735 R A -2.7043
736 D A -3.1581
737 A A -2.1218
738 C A -2.2049
739 E A -3.0639
740 S A -2.1091
741 Q A -2.0805
742 P A -1.5584
743 C A -1.8480
744 R A -2.4607
745 A A -0.9498
746 G A -1.2065
747 G A -1.4842
748 T A -0.6411
749 C A -0.9588
750 S A -0.7828
751 S A -1.2990
752 D A -1.8714
753 G A -1.0289
754 M A 0.2233
755 G A -0.2073
756 F A -0.6014
757 H A -1.2438
758 C A -1.3204
759 T A -0.6603
760 C A -0.7826
761 P A -0.2376
762 P A -0.2390
763 G A 0.2094
764 V A 0.0000
765 Q A -0.5800
766 G A -1.3147
767 R A -2.4479
768 Q A -2.1530
769 C A 0.0000
770 E A -0.8407
771 L A 0.7568
772 L A 1.6779
773 S A 0.4948
774 P A 0.1389
775 C A -0.5122
776 T A -0.4016
777 P A -0.7474
778 N A -2.3313
779 P A -1.3794
780 C A 0.0000
781 E A -3.3514
782 H A -2.7600
783 G A -2.3186
784 G A 0.0000
785 R A -2.7050
786 C A -1.8200
787 E A -1.6110
788 S A -0.6169
789 A A -0.5647
790 P A -0.6865
791 G A -0.8209
792 Q A -0.7028
793 L A 1.0194
794 P A 0.2328
795 V A 0.9669
796 C A 0.0000
797 S A -1.0610
798 C A -1.5116
799 P A -1.5684
800 Q A -1.3337
801 G A 0.0000
802 W A -1.8679
803 Q A -2.1126
804 G A -1.4028
805 P A -0.8598
806 R A -1.9649
807 C A 0.0000
808 Q A -2.6133
809 Q A -2.5185
810 D A -1.6427
811 V A -1.2287
812 D A -1.4859
813 E A -1.1012
814 C A -0.2631
815 A A -0.5938
816 G A -0.6992
817 P A -0.4504
818 A A -0.0684
819 P A -0.0514
820 C A 0.0000
821 G A -0.5722
822 P A -0.6228
823 H A -1.1506
824 G A -0.1039
825 I A 1.4364
826 C A 0.7545
827 T A 0.2717
828 N A -0.1991
829 L A 0.1764
830 A A -0.0984
831 G A -0.9226
832 S A -0.4375
833 F A -0.1113
834 S A 0.1887
835 C A 0.3651
836 T A 0.2998
837 C A -0.5615
838 H A -0.8237
839 G A -0.7778
840 G A -0.7212
841 Y A -1.1180
842 T A -1.2551
843 G A -1.0723
844 P A -0.8376
845 S A -0.9246
846 C A 0.0000
847 D A -2.6253
848 Q A -2.1597
849 D A -1.5660
850 I A -0.8997
851 N A -2.2055
852 D A -1.9207
853 C A -2.0995
854 D A -2.5699
855 P A -1.8250
856 N A -1.6672
857 P A -1.0095
858 C A 0.0000
859 L A -0.4033
860 N A -0.4788
861 G A -0.1568
862 G A 0.0000
863 S A -0.6130
864 C A -1.3434
865 Q A -1.9599
866 D A -1.9909
867 G A -0.4867
868 V A 0.6926
869 G A -0.3277
870 S A -0.3466
871 F A -0.7630
872 S A -1.0025
873 C A -0.7289
874 S A -0.4342
875 C A -0.0698
876 L A 0.6934
877 P A 0.1355
878 G A -0.4959
879 F A 0.0000
880 A A -1.0034
881 G A -1.2992
882 P A -1.0642
883 R A -1.4965
884 C A 0.0000
885 A A -1.4345
886 R A -2.4760
887 D A -2.0382
888 V A -0.6635
889 D A -0.8269
890 E A -0.5194
891 C A -0.2448
892 L A 0.7582
893 S A -0.2420
894 N A -1.1825
895 P A -0.8805
896 C A 0.0000
897 G A -1.4774
898 P A -0.9811
899 G A -0.7361
900 T A -0.5629
901 C A -0.5546
902 T A -0.7516
903 D A -1.3584
904 H A -0.8361
905 V A -0.3830
906 A A -0.2637
907 S A -0.3506
908 F A -0.4326
909 T A -0.0887
910 C A 0.0000
911 T A 0.1964
912 C A -0.2645
913 P A -0.1719
914 P A -0.4367
915 G A -0.6599
916 Y A -1.0031
917 G A -0.9048
918 G A -0.8861
919 F A -0.0624
920 H A -1.3723
921 C A 0.0000
922 E A -2.7937
923 Q A -2.4158
924 D A -2.3980
925 L A -0.8222
926 P A -0.6428
927 D A -0.6312
928 C A -0.2031
929 S A 0.0000
930 P A -0.1750
931 S A 0.0438
932 S A 0.0000
933 C A 0.0000
934 F A -0.2659
935 N A -1.2583
936 G A -0.7149
937 G A -0.2241
938 T A 0.2450
939 C A 0.7461
940 V A 0.8137
941 D A -0.7385
942 G A -0.3968
943 V A -0.0513
944 N A -1.0782
945 S A -0.3756
946 F A 0.2820
947 S A 0.4999
948 C A 0.8081
949 L A 1.4699
950 C A -0.3181
951 R A -1.7870
952 P A -1.1339
953 G A -1.3997
954 Y A -1.1897
955 T A -0.8115
956 G A -0.2491
957 A A 0.1240
958 H A 0.0900
959 C A 0.0000
960 Q A -0.8643
961 H A -1.3535
962 E A -2.0562
963 A A -1.1825
964 D A -1.0464
965 P A -0.8345
966 C A -0.1029
967 L A 0.5768
968 S A -0.4674
969 R A -1.1113
970 P A -0.6824
971 C A -0.5485
972 L A -0.0121
973 H A -0.1795
974 G A -0.0382
975 G A 0.2459
976 V A 1.0814
977 C A 0.2278
978 S A -0.5178
979 A A -0.6104
980 A A -0.9834
981 H A -1.3136
982 P A -1.0317
983 G A -0.9009
984 F A -0.9880
985 R A -1.5153
986 C A -0.3482
987 T A 0.0513
988 C A 0.4212
989 L A 0.8656
990 E A -0.6754
991 S A -0.3316
992 F A 0.2337
993 T A -0.0949
994 G A -0.4405
995 P A -0.8852
996 Q A -1.0188
997 C A 0.0000
998 Q A -0.6161
999 T A 0.0369
1000 L A 0.8396
1001 V A -0.0209
1002 D A -1.0257
1003 W A -0.9468
1004 C A -1.3940
1005 S A -1.6945
1006 R A -2.5681
1007 Q A -2.5958
1008 P A -1.7585
1009 C A -1.7332
1010 Q A -2.1737
1011 N A -1.9964
1012 G A -1.6329
1013 G A -1.6001
1014 R A -1.8139
1015 C A -1.1279
1016 V A -0.1098
1017 Q A -0.4284
1018 T A -0.3534
1019 G A -0.3249
1020 A A -0.2667
1021 Y A 0.0077
1022 C A 0.0000
1023 L A 0.0945
1024 C A -0.7533
1025 P A -0.6226
1026 P A -0.5153
1027 G A -0.8973
1028 W A -1.1725
1029 S A -1.1442
1030 G A -1.0919
1031 R A -1.5190
1032 L A -1.2476
1033 C A 0.0000
1034 D A -1.8054
1035 I A 0.0000
1036 R A -2.0323
1037 S A -1.5628
1038 L A -1.7090
1039 P A -2.0858
1040 C A 0.0000
1041 R A -2.9739
1042 E A -2.4942
1043 A A 0.0000
1044 A A 0.0000
1045 A A -1.1910
1046 Q A -1.0500
1047 I A 1.0172
1048 G A -0.1874
1049 V A -0.7412
1050 R A -2.2273
1051 L A -1.8277
1052 E A -3.1718
1053 Q A -2.9043
1054 L A 0.0000
1055 C A 0.0000
1056 Q A -2.5050
1057 A A -1.8410
1058 G A -1.4929
1059 G A 0.0000
1060 Q A -1.2301
1061 C A -0.8894
1062 V A -0.6050
1063 D A -2.5012
1064 E A -3.0383
1065 D A -3.0023
1066 S A -1.9408
1067 S A -1.8495
1068 H A 0.0000
1069 Y A 0.1168
1070 C A 0.3281
1071 V A 0.9636
1072 C A -0.6654
1073 P A -1.3360
1074 E A -1.8610
1075 G A 0.0000
1076 R A -1.9689
1077 T A -1.4055
1078 G A -1.2509
1079 S A -0.8106
1080 H A -1.0452
1081 C A 0.0000
1082 E A -2.1675
1083 Q A -2.4712
1084 E A -2.5665
1085 V A -1.0703
1086 D A -1.0142
1087 P A -0.2330
1088 C A 0.0000
1089 L A 0.7905
1090 A A 0.0661
1091 Q A -0.8212
1092 P A -0.9999
1093 C A 0.0000
1094 Q A -2.3140
1095 H A -1.6523
1096 G A -1.2223
1097 G A -1.6020
1098 T A -1.2651
1099 C A -1.1163
1100 R A -1.5563
1101 G A -0.0066
1102 Y A 0.8853
1103 M A 0.6924
1104 G A -0.4190
1105 G A 0.1203
1106 Y A -0.1863
1107 M A -0.3674
1108 C A -1.7330
1109 E A -2.1417
1110 C A -1.6425
1111 L A 0.0403
1112 P A -0.4771
1113 G A 0.0000
1114 Y A -2.2335
1115 N A -3.2174
1116 G A -3.1459
1117 D A -2.9679
1118 N A -2.8620
1119 C A 0.0000
1120 E A -3.7761
1121 D A -4.2646
1122 D A -3.3068
1123 V A -2.0996
1124 D A -2.8092
1125 E A -2.2458
1126 C A 0.0000
1127 A A -1.3730
1128 S A -1.0758
1129 Q A -1.7691
1130 P A -0.7423
1131 C A -0.8455
1132 Q A -1.2576
1133 H A -0.7829
1134 G A -1.0453
1135 G A -0.7836
1136 S A -0.7571
1137 C A -0.7641
1138 I A 0.0000
1139 D A -2.3606
1140 L A -1.0244
1141 V A 0.1434
1142 A A -0.8496
1143 R A -2.0847
1144 Y A -1.2896
1145 L A -0.2400
1146 C A 0.0000
1147 S A 0.0000
1148 C A 0.0000
1149 P A -0.4082
1150 P A -0.2703
1151 G A -0.7905
1152 T A 0.0000
1153 L A 0.3004
1154 G A 0.2216
1155 V A 0.7485
1156 L A 0.0974
1157 C A 0.0000
1158 E A -0.5379
1159 I A 0.3300
1160 N A -0.9397
1161 E A -1.9954
1162 D A -2.3864
1163 D A -1.7641
1164 C A -1.1537
1165 G A -1.1653
1166 P A -1.2501
1167 G A -1.2490
1168 P A -0.6221
1169 P A -0.4200
1170 L A 0.3080
1171 D A -1.6482
1172 S A -1.1418
1173 G A -1.1722
1174 P A -1.2593
1175 R A -1.0722
1176 C A 0.0000
1177 L A -0.5159
1178 H A -1.3315
1179 N A -1.6005
1180 G A -0.8814
1181 T A -0.5969
1182 C A -0.5165
1183 V A -0.1308
1184 D A -0.9107
1185 L A -0.1018
1186 V A 0.1417
1187 G A -0.4945
1188 G A -0.6411
1189 F A -0.5539
1190 R A -1.0913
1191 C A 0.0000
1192 T A -0.2679
1193 C A -0.4017
1194 P A -0.6051
1195 P A -0.5158
1196 G A -0.7275
1197 Y A -0.4901
1198 T A 0.1768
1199 G A 0.4349
1200 L A 0.9504
1201 R A -0.1340
1202 C A 0.0000
1203 E A -0.0624
1204 A A 0.0000
1205 D A -0.7014
1206 I A -0.3711
1207 N A -0.9575
1208 E A -1.0421
1209 C A -1.1774
1210 R A -1.5346
1211 S A -1.0322
1212 G A -0.7147
1213 A A 0.0000
1214 C A 0.0000
1215 H A -1.2174
1216 A A -0.5823
1217 A A -0.5080
1218 H A -0.5377
1219 T A -0.8278
1220 R A -0.5265
1221 D A 0.0000
1222 C A -0.8576
1223 L A -0.8849
1224 Q A -1.6425
1225 D A -2.3902
1226 P A -1.3712
1227 G A -1.2670
1228 G A -0.9987
1229 G A -1.2246
1230 F A -1.3277
1231 R A -1.9986
1232 C A 0.0000
1233 L A -0.2902
1234 C A -0.3755
1235 H A -0.1299
1236 A A 0.2638
1237 G A 0.7037
1238 F A 0.7002
1239 S A 0.0941
1240 G A -0.6741
1241 P A -1.2855
1242 R A -1.7249
1243 C A 0.0000
1244 Q A -1.1668
1245 T A 0.1879
1246 V A 1.8920
1247 L A 1.1983
1248 S A -0.0541
1249 P A 0.0000
1250 C A -1.6332
1251 E A -2.1492
1252 S A -1.5670
1253 Q A -2.4539
1254 P A -1.5348
1255 C A 0.0000
1256 Q A -1.7066
1257 H A 0.0000
1258 G A -1.3404
1259 G A -1.8622
1260 Q A -2.3443
1261 C A -2.2962
1262 R A -2.2770
1263 P A -0.9539
1264 S A -0.4564
1265 P A -0.3691
1266 G A -0.4348
1267 P A -0.6848
1268 G A -0.9250
1269 G A -0.8816
1270 G A 0.0000
1271 L A 0.3982
1272 T A -0.1550
1273 F A -0.6501
1274 T A -1.0759
1275 C A -1.7289
1276 H A -1.8231
1277 C A -1.2847
1278 A A -0.7206
1279 Q A -0.8003
1280 P A 0.0000
1281 F A 0.0000
1282 W A -0.9826
1283 G A -1.0246
1284 P A -1.0490
1285 R A -1.9097
1286 C A 0.0000
1287 E A -1.4126
1288 R A -1.7145
1289 V A -0.9410
1290 A A 0.0000
1291 R A -2.5687
1292 S A -1.8649
1293 C A -1.8294
1294 R A -1.5617
1295 E A -1.6369
1296 L A 0.0000
1297 Q A -1.3077
1298 C A -0.6182
1299 P A 0.3173
1300 V A 1.4260
1301 G A 0.4852
1302 V A 0.1223
1303 P A -0.4922
1304 C A -1.3355
1305 Q A -1.8762
1306 Q A -2.6854
1307 T A -1.9151
1308 P A -1.2859
1309 R A -2.0727
1310 G A -1.9394
1311 P A 0.0000
1312 R A -2.9332
1313 C A 0.0000
1314 A A -0.7794
1315 C A -0.5740
1316 P A -0.3092
1317 P A -0.0263
1318 G A 0.0774
1319 L A 0.2685
1320 S A -0.1994
1321 G A -0.8097
1322 P A -1.1374
1323 S A -1.1707
1324 C A 0.0000
1325 R A -1.5064
1326 S A -0.2842
1327 F A 1.1937
1328 P A 0.1228
1329 G A -0.1468
1330 S A -0.5727
1331 P A -0.8052
1332 P A -0.9177
1333 G A -0.9400
1334 A A -0.9608
1335 S A -1.2588
1336 N A -1.7128
1337 A A -0.9969
1338 S A -0.8181
1339 C A -0.8600
1340 A A -0.2467
1341 A A -0.0021
1342 A A 0.0765
1343 P A 0.0000
1344 C A -0.5670
1345 L A -0.0855
1346 H A -0.8263
1347 G A -0.7108
1348 G A -0.8230
1349 S A -0.8689
1350 C A -1.4274
1351 R A -2.5977
1352 P A -1.4655
1353 A A -0.8022
1354 P A -0.1569
1355 L A 0.4127
1356 A A 0.0000
1357 P A -0.4523
1358 F A -0.2752
1359 F A -1.1177
1360 R A -2.1706
1361 C A -1.2841
1362 A A -0.8609
1363 C A -0.5191
1364 A A -0.6652
1365 Q A -1.2981
1366 G A -0.7223
1367 W A -0.4027
1368 T A -0.3521
1369 G A -0.5086
1370 P A -0.8299
1371 R A -0.7780
1372 C A 0.0000
1373 E A -0.5800
1374 A A -0.3543
1375 P A -0.4488
1376 A A -0.3007
1377 A A -0.3367
1378 A A -0.2273
1379 P A -0.7089
1380 E A -1.2433
1381 V A -0.2686
1382 S A -1.2069
1383 E A -2.9525
1384 E A -3.0132
1385 P A -2.4085
1386 R A -3.0625
1387 C A -1.9625
1388 P A -1.7451
1389 R A -2.1142
1390 A A -1.0656
1391 A A -1.4201
1392 C A 0.0000
1393 Q A -2.3137
1394 A A -1.7912
1395 K A -2.8600
1396 R A -3.6303
1397 G A -2.9027
1398 D A -3.0757
1399 Q A -2.8327
1400 R A -3.2044
1401 C A -2.2167
1402 D A -2.8096
1403 R A -3.2392
1404 E A -3.0055
1405 C A 0.0000
1406 N A -1.4660
1407 S A -1.5430
1408 P A -1.2531
1409 G A -1.8064
1410 C A -1.7544
1411 G A -0.9705
1412 W A 0.0000
1413 D A 0.0000
1414 G A -2.1139
1415 G A 0.0000
1416 D A -2.1681
1417 C A 0.0000
1418 S A 0.0000
1419 L A 0.0000
1420 S A -0.8109
1421 V A -0.6329
1422 G A -0.7536
1423 D A -1.3748
1424 P A 0.0000
1425 W A 0.0000
1426 R A -2.1285
1427 Q A -2.1049
1428 C A -1.4837
1429 E A -1.9157
1430 A A -0.5420
1431 L A -0.2392
1432 Q A -0.7852
1433 C A 0.0000
1434 W A -0.7298
1435 R A -1.7873
1436 L A -1.3206
1437 F A 0.0000
1438 N A -1.9060
1439 N A -1.4768
1440 S A -1.8332
1441 R A -2.1945
1442 C A -0.9394
1443 D A -0.7277
1444 P A -0.5044
1445 A A -0.3801
1446 C A 0.0000
1447 S A -0.4674
1448 S A -0.6933
1449 P A -0.7192
1450 A A -1.0028
1451 C A 0.0000
1452 L A 0.0000
1453 Y A 0.0000
1454 D A 0.0000
1455 N A -0.9458
1456 F A 0.0000
1457 D A -1.6415
1458 C A -0.6484
1459 H A -1.0065
1460 A A -0.6292
1461 G A -1.6349
1462 G A -2.0077
1463 R A -3.4963
1464 E A -3.5356
1465 R A -3.0430
1466 T A -1.9186
1467 C A 0.0000
1468 N A -0.5713
1469 P A 0.3159
1470 V A 1.7737
1471 Y A 1.0839
1472 E A -0.6029
1473 K A -1.5225
1474 Y A -0.1884
1475 C A 0.0000
1476 A A 0.0000
1477 D A -2.3932
1478 H A -2.1118
1479 F A 0.0000
1480 A A -1.7223
1481 D A -2.8631
1482 G A -2.2038
1483 R A -2.6246
1484 C A -1.3429
1485 D A -1.5111
1486 Q A -1.7072
1487 G A -0.9181
1488 C A 0.0000
1489 N A -0.7720
1490 T A -0.6413
1491 E A 0.0000
1492 E A -1.1579
1493 C A 0.0000
1494 G A 0.0000
1495 W A -0.2298
1496 D A 0.0000
1497 G A 0.0000
1498 L A 0.0000
1499 D A -1.5072
1500 C A -0.8005
1501 A A 0.0000
1502 S A -1.2216
1503 E A -1.8128
1504 V A -0.5440
1505 P A -0.2176
1506 A A 0.4475
1507 L A 1.3271
1508 L A 0.4437
1509 A A 0.0000
1510 R A -1.9710
1511 G A 0.0000
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 0.6212
1519 L A 0.1243
1520 P A -0.3182
1521 P A -0.8487
1522 E A -2.8014
1523 E A -2.8121
1524 L A 0.0000
1525 L A -1.3819
1526 R A -2.6423
1527 S A -1.7957
1528 S A -1.2798
1529 A A -1.4687
1530 D A -1.6596
1531 F A 0.0000
1532 L A 0.0000
1533 Q A 0.0000
1534 R A -0.9266
1535 L A 0.0000
1536 S A 0.0000
1537 A A 0.0000
1538 I A -0.1604
1539 L A 0.0000
1540 R A -0.2481
1541 T A 0.0000
1542 S A 0.0000
1543 L A 0.0000
1544 R A -0.8815
1545 F A -0.2968
1546 R A -0.2730
1547 L A 0.2602
1548 D A -0.6378
1549 A A -0.7272
1550 H A -1.4360
1551 G A -1.1745
1552 Q A -1.3316
1553 A A -0.1230
1554 M A 0.5010
1555 V A 0.7152
1556 F A 1.3764
1557 P A 0.2138
1558 Y A 0.0112
1559 H A -1.3000
1560 R A -2.4562
1561 P A -1.6899
1562 S A -1.6080
1563 P A -1.1720
1564 G A -1.3939
1565 S A -1.7489
1566 E A -2.8033
1567 P A -2.3861
1568 R A -3.3024
1569 A A -2.7736
1570 R A -3.5503
1571 R A -3.3899
1572 E A -2.4464
1573 L A -0.4708
1574 A A -0.4705
1575 P A -1.2768
1576 E A -1.7273
1577 V A -0.0995
1578 I A -0.1632
1579 G A 0.0000
1580 S A 0.0000
1581 V A 0.7405
1582 V A 0.0000
1583 M A 0.1313
1584 L A 0.0000
1585 E A -0.8355
1586 I A 0.0000
1587 D A 0.0000
1588 N A 0.0000
1589 R A 0.4098
1590 L A -0.0633
1591 C A 0.0000
1592 L A -0.5726
1593 Q A -1.3129
1594 S A -1.3639
1595 P A -1.5104
1596 E A -2.1876
1597 N A -2.6318
1598 D A -2.6549
1599 H A 0.0000
1600 C A 0.0000
1601 F A 0.0000
1602 P A -0.9661
1603 D A -1.5170
1604 A A 0.0000
1605 Q A -1.2129
1606 S A -0.8123
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 -0.9395
1616 A A 0.0000
1617 V A -1.4872
1618 E A -2.6734
1619 R A -2.3004
1620 L A -1.4760
1621 D A -2.1687
1622 F A -0.8334
1623 P A -0.6206
1624 Y A -0.2451
1625 P A -0.0552
1626 L A -0.0513
1627 R A -0.8856
1628 D A -0.6714
1629 V A 0.0000
1630 R A -1.1342
1631 G A -1.3114
1632 E A -1.7248
1633 P A -1.5650
1634 L A -1.1585
1635 E A -2.1903
1636 P A -1.6571
1637 P A -1.7867
1638 E A -2.2431
1639 P A -0.9120
1640 S A 0.1092
1641 V A 1.8921
1642 P A 2.1172
1643 L A 3.4698
1644 L A 3.5921
1645 P A 2.4821
1646 L A 3.5072
1647 L A 3.9068
1648 V A 3.7922
1649 A A 2.9843
1650 G A 3.0476
1651 A A 3.7564
1652 V A 4.7678
1653 L A 4.9717
1654 L A 5.2754
1655 L A 5.5426
1656 V A 5.3716
1657 I A 5.5440
1658 L A 5.3676
1659 V A 4.4992
1660 L A 4.2973
1661 G A 3.2601
1662 V A 2.0998
1663 M A 1.8790
1664 V A 1.4677
1665 A A -0.4929
1666 R A -2.4549
1667 R A -3.4140
1668 K A -4.2070
1669 R A -4.5367
1670 E A -4.3022
1671 H A -2.7174
1672 S A -1.2248
1673 T A 0.4107
1674 L A 2.4490
1675 W A 2.5071
1676 F A 2.5534
1677 P A 0.5753
1678 E A -0.7596
1679 G A -0.0609
1680 F A 1.5764
1681 S A 0.3055
1682 L A 0.4923
1683 H A -1.1242
1684 K A -2.0069
1685 D A -1.8402
1686 V A 0.0893
1687 A A -0.2706
1688 S A -0.6749
1689 G A -1.2130
1690 H A -2.3745
1691 K A -3.2254
1692 G A -3.2868
1693 R A -3.9435
1694 R A -3.8360
1695 E A -3.0408
1696 P A -1.1069
1697 V A 0.3706
1698 G A -0.7916
1699 Q A -1.7493
1700 D A -1.9241
1701 A A -0.4031
1702 L A 0.8439
1703 G A 0.0368
1704 M A 0.0184
1705 K A -1.4610
1706 N A -1.3890
1707 M A -0.3440
1708 A A -0.7797
1709 K A -2.1578
1710 G A -1.9308
1711 E A -2.0658
1712 S A -0.4776
1713 L A 1.1421
1714 M A 1.0959
1715 G A 0.0603
1716 E A -0.7684
1717 V A 0.6827
1718 A A 0.0314
1719 T A -0.2315
1720 D A -1.0063
1721 W A 0.3624
1722 M A 0.1470
1723 D A -1.6601
1724 T A -1.1962
1725 E A -2.2065
1726 C A -1.0113
1727 P A -1.5888
1728 E A -2.7852
1729 A A -1.9600
1730 K A -2.9778
1731 R A -2.5819
1732 L A -0.7178
1733 K A -2.2547
1734 V A -1.2556
1735 E A -2.5856
1736 E A -2.5769
1737 P A -1.6097
1738 G A -1.8047
1739 M A -0.3350
1740 G A -0.8791
1741 A A -1.4032
1742 E A -2.4228
1743 E A -2.3147
1744 A A -0.7532
1745 V A 0.3875
1746 D A -0.3212
1747 C A 0.2484
1748 R A -0.9975
1749 Q A -1.4461
1750 W A -0.4414
1751 T A -1.1035
1752 Q A -0.6337
1753 H A -0.4310
1754 H A 0.0000
1755 L A 1.0181
1756 V A 1.4815
1757 A A 0.0000
1758 A A 0.0000
1759 D A 0.0000
1760 I A 1.8336
1761 R A 0.1402
1762 V A 1.0314
1763 A A 0.3576
1764 P A 0.2612
1765 A A 0.8498
1766 M A 1.5285
1767 A A 1.0443
1768 L A 1.6752
1769 T A 0.4789
1770 P A -0.6491
1771 P A -1.1283
1772 Q A -2.2691
1773 G A -2.3223
1774 D A -3.1107
1775 A A -2.6657
1776 D A -3.0269
1777 A A -2.1046
1778 D A -2.8851
1779 G A -1.8703
1780 M A -0.8201
1781 D A -1.8453
1782 V A 0.0000
1783 N A -1.4635
1784 V A -1.1467
1785 R A -1.4407
1786 G A 0.0000
1787 P A -0.7440
1788 D A -1.6764
1789 G A 0.0000
1790 F A -0.7953
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 0.3946
1799 C A 0.3360
1800 G A -0.2198
1801 G A -0.7669
1802 A A -0.0131
1803 L A 0.5382
1804 E A -1.0449
1805 P A -0.4492
1806 M A 0.3174
1807 P A -1.0012
1808 T A -1.6328
1809 E A -3.3367
1810 E A -4.0575
1811 D A -4.4214
1812 E A -4.2080
1813 A A -3.4699
1814 D A -3.3430
1815 D A -3.0816
1816 T A -1.5860
1817 S A -1.0512
1818 A A -1.6143
1819 S A -1.2050
1820 I A -0.3464
1821 I A 0.0000
1822 S A -1.0729
1823 D A -1.7615
1824 L A 0.0000
1825 I A -0.6947
1826 C A -0.4708
1827 Q A -1.6698
1828 G A -1.4283
1829 A A 0.0000
1830 Q A -1.6795
1831 L A -1.1641
1832 G A -1.5098
1833 A A -1.5065
1834 R A -2.5960
1835 T A 0.0000
1836 D A -3.1147
1837 R A -3.0182
1838 T A -1.9305
1839 G A 0.0000
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 -0.6134
1849 Y A 0.0828
1850 A A 0.0000
1851 R A -0.7490
1852 A A -1.0309
1853 D A -1.5817
1854 A A 0.0000
1855 A A 0.0000
1856 K A -2.0813
1857 R A -2.0426
1858 L A 0.0000
1859 L A -1.7721
1860 D A -2.3881
1861 A A -1.3597
1862 G A -1.6235
1863 A A -1.8175
1864 D A -2.2474
1865 T A 0.0000
1866 N A -1.7305
1867 A A -1.5836
1868 Q A -1.9421
1869 D A 0.0000
1870 H A -1.9266
1871 S A -0.8804
1872 G A -1.2519
1873 R A -1.2039
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 -0.3613
1882 A A -0.7920
1883 D A -1.5347
1884 A A 0.0000
1885 Q A -1.5905
1886 G A 0.0000
1887 V A 0.0000
1888 F A 0.0000
1889 Q A -0.8238
1890 I A -0.7843
1891 L A 0.0000
1892 I A -1.4409
1893 R A -2.3645
1894 N A -2.1977
1895 R A -2.7253
1896 S A -2.0519
1897 T A 0.0000
1898 D A -1.9868
1899 L A -1.6089
1900 D A -1.8364
1901 A A -1.6122
1902 R A -2.0132
1903 M A -1.4101
1904 A A -1.1241
1905 D A -1.4090
1906 G A 0.0000
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 0.3093
1916 L A 0.5888
1917 A A -0.3575
1918 V A 0.0000
1919 E A -2.5520
1920 G A -1.9836
1921 M A 0.0000
1922 V A 0.0000
1923 E A -2.1721
1924 E A -1.5718
1925 L A 0.0000
1926 I A 0.0000
1927 A A -0.9812
1928 S A -1.2237
1929 H A -1.7048
1930 A A 0.0000
1931 D A -1.8796
1932 V A -1.4638
1933 N A -1.2183
1934 A A -0.7309
1935 V A -0.2905
1936 D A 0.0000
1937 E A -1.8684
1938 L A -0.6834
1939 G A -0.8150
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 0.2900
1946 A A 0.0000
1947 A A 0.0000
1948 A A -0.1540
1949 V A 0.5511
1950 N A -0.5969
1951 N A -0.5520
1952 V A -0.6247
1953 E A -1.9538
1954 A A 0.0000
1955 T A 0.0000
1956 L A -0.7149
1957 A A 0.0000
1958 L A 0.0000
1959 L A -1.5643
1960 K A -2.2860
1961 N A -2.5090
1962 G A -1.9659
1963 A A 0.0000
1964 N A -1.8564
1965 K A -1.3522
1966 D A -1.2767
1967 M A -1.3213
1968 Q A -2.1039
1969 D A 0.0000
1970 S A -1.5521
1971 K A -1.9812
1972 E A -2.9086
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 -1.5059
1982 E A -1.4187
1983 G A -1.0978
1984 S A 0.0000
1985 Y A -0.9779
1986 E A -0.9172
1987 A A 0.0000
1988 A A 0.0000
1989 K A -1.3204
1990 L A -0.7125
1991 L A 0.0000
1992 L A -1.0297
1993 D A -1.7658
1994 H A -1.0077
1995 F A -0.5178
1996 A A 0.0000
1997 N A -1.3129
1998 R A -1.5218
1999 E A -2.0592
2000 I A -1.5369
2001 T A -1.9086
2002 D A 0.0000
2003 H A -2.0912
2004 L A -0.7674
2005 D A -2.1074
2006 R A -1.8094
2007 L A -1.4182
2008 P A 0.0000
2009 R A -2.7132
2010 D A -2.1548
2011 V A 0.0000
2012 A A 0.0000
2013 Q A -2.6379
2014 E A -2.4024
2015 R A -1.7834
2016 L A -1.1626
2017 H A -1.9741
2018 Q A -2.4701
2019 D A -2.1315
2020 I A 0.0000
2021 V A 0.0000
2022 R A -3.5619
2023 L A 0.0000
2024 L A 0.0000
2025 D A -3.2133
2026 Q A -2.5247
2027 P A -1.8001
2028 S A -1.6251
2029 G A -1.4296
2030 P A -1.4126
2031 R A -2.2587
2032 S A -1.3736
2033 P A -1.1882
2034 P A -1.2279
2035 G A -1.1689
2036 P A -0.9813
2037 H A -1.1289
2038 G A -0.5258
2039 L A 0.9510
2040 G A 0.5180
2041 P A 1.2652
2042 L A 2.5209
2043 L A 2.4011
2044 C A 1.6804
2045 P A 0.5110
2046 P A 0.1398
2047 G A 0.2058
2048 A A 1.0619
2049 F A 2.4528
2050 L A 2.3862
2051 P A 0.9711
2052 G A 0.4424
2053 L A 0.6104
2054 K A -1.0194
2055 A A -0.7133
2056 A A -0.7839
2057 Q A -1.4053
2058 S A -1.1259
2059 G A -1.3303
2060 S A -1.8513
2061 K A -3.0861
2062 K A -3.2102
2063 S A -2.8942
2064 R A -3.5029
2065 R A -3.0407
2066 P A -1.8924
2067 P A -1.6437
2068 G A -1.7057
2069 K A -2.0667
2070 A A -0.8376
2071 G A -0.1686
2072 L A 1.0169
2073 G A -0.0957
2074 P A -0.8738
2075 Q A -1.7320
2076 G A -1.7298
2077 P A -1.8477
2078 R A -2.8034
2079 G A -2.7071
2080 R A -3.4668
2081 G A -2.7551
2082 K A -3.0018
2083 K A -1.9882
2084 L A 0.5719
2085 T A 0.9047
2086 L A 1.9123
2087 A A 1.3513
2088 C A 0.8914
2089 P A -0.1733
2090 G A -0.2378
2091 P A 0.2281
2092 L A 0.9634
2093 A A -0.0780
2094 D A -1.3880
2095 S A -0.5402
2096 S A 0.2551
2097 V A 1.7596
2098 T A 1.3747
2099 L A 1.8620
2100 S A 0.5461
2101 P A -0.4345
2102 V A -0.6254
2103 D A -1.6295
2104 S A -1.0898
2105 L A -0.5384
2106 D A -1.9343
2107 S A -1.1478
2108 P A -1.2725
2109 R A -1.9261
2110 P A -0.2701
2111 F A 0.9678
2112 G A -0.1669
2113 G A -0.5403
2114 P A -0.5092
2115 P A -0.6103
2116 A A -0.3996
2117 S A -0.5668
2118 P A -0.4721
2119 G A -0.3946
2120 G A 0.2952
2121 F A 1.6602
2122 P A 0.7451
2123 L A 0.8595
2124 E A -1.0775
2125 G A -0.7542
2126 P A -0.0889
2127 Y A 0.9359
2128 A A 0.6238
2129 A A 0.4299
2130 A A 0.2227
2131 T A -0.0072
2132 A A 0.0190
2133 T A 0.3380
2134 A A 0.8772
2135 V A 2.0313
2136 S A 1.4430
2137 L A 1.6254
2138 A A 0.5742
2139 Q A -0.1901
2140 L A 0.6075
2141 G A -0.1461
2142 G A -0.5915
2143 P A -1.1805
2144 G A -1.5812
2145 R A -2.1981
2146 A A -0.9105
2147 G A -0.4104
2148 L A 0.6771
2149 G A -0.9838
2150 R A -2.4434
2151 Q A -2.4556
2152 P A -1.5105
2153 P A -0.9610
2154 G A -0.5248
2155 G A 0.2113
2156 C A 1.6143
2157 V A 2.8225
2158 L A 2.7751
2159 S A 1.8310
2160 L A 2.0963
2161 G A 1.4766
2162 L A 2.1021
2163 L A 1.6351
2164 N A 0.2383
2165 P A 0.5180
2166 V A 1.8940
2167 A A 1.6308
2168 V A 2.3582
2169 P A 1.0994
2170 L A 1.2043
2171 D A -0.6704
2172 W A 0.3112
2173 A A -0.1450
2174 R A -0.9686
2175 L A 0.3789
2176 P A -0.0546
2177 P A -0.1734
2178 P A -0.4646
2179 A A -0.3183
2180 P A -0.5173
2181 P A -0.6609
2182 G A -0.8266
2183 P A -0.2346
2184 S A 0.8331
2185 F A 2.9238
2186 L A 3.2098
2187 L A 2.9364
2188 P A 1.7241
2189 L A 1.7177
2190 A A 0.5543
2191 P A -0.1923
2192 G A -0.9929
2193 P A -0.8624
2194 Q A -0.3030
2195 L A 1.3748
2196 L A 1.3338
2197 N A -0.3441
2198 P A -0.8407
2199 G A -0.9660
2200 T A -0.0999
2201 P A 0.4621
2202 V A 1.4655
2203 S A 0.2585
2204 P A -0.9855
2205 Q A -2.6567
2206 E A -3.5173
2207 R A -3.2611
2208 P A -1.7419
2209 P A -0.6147
2210 P A 0.5072
2211 Y A 1.9652
2212 L A 2.6097
2213 A A 2.0366
2214 V A 1.9176
2215 P A 0.1598
2216 G A -0.8047
2217 H A -1.9308
2218 G A -2.4184
2219 E A -2.9663
2220 E A -2.3315
2221 Y A -0.1234
2222 P A 0.0565
2223 A A 0.1548
2224 A A -0.1848
2225 G A -0.6371
2226 A A -0.7236
2227 H A -1.2356
2228 S A -0.9698
2229 S A -0.7280
2230 P A -0.8958
2231 P A -1.5250
2232 K A -2.1097
2233 A A -1.3071
2234 R A -1.0795
2235 F A 1.1412
2236 L A 1.5493
2237 R A 0.0512
2238 V A 1.0518
2239 P A -0.1590
2240 S A -1.1473
2241 E A -2.5457
2242 H A -1.7884
2243 P A -0.1719
2244 Y A 1.7406
2245 L A 2.0733
2246 T A 0.8006
2247 P A -0.2699
2248 S A -0.9750
2249 P A -1.3762
2250 E A -2.3972
2251 S A -1.9155
2252 P A -1.8361
2253 E A -2.3512
2254 H A -1.4040
2255 W A 0.1064
2256 A A -0.0709
2257 S A -0.1764
2258 P A -0.4002
2259 S A -0.6002
2260 P A -0.4330
2261 P A -0.1700
2262 S A 0.0106
2263 L A 0.8628
2264 S A -0.1185
2265 D A -1.1773
2266 W A -0.1489
2267 S A -1.1425
2268 E A -1.9728
2269 S A -1.0879
2270 T A -1.0466
2271 P A -0.8344
2272 S A -0.8026
2273 P A -1.0461
2274 A A -0.4435
2275 T A -0.5702
2276 A A -0.4648
2277 T A -0.1030
2278 G A -0.1867
2279 A A 0.3038
2280 M A 0.7164
2281 A A 0.1387
2282 T A -0.2017
2283 T A -0.3311
2284 T A -0.3983
2285 G A -0.1444
2286 A A 0.4990
2287 L A 1.2022
2288 P A 0.1409
2289 A A -0.1341
2290 Q A -0.8105
2291 P A 0.0398
2292 L A 1.3826
2293 P A 1.1883
2294 L A 2.1326
2295 S A 1.4304
2296 V A 1.8504
2297 P A 0.5742
2298 S A 0.3461
2299 S A 0.5776
2300 L A 1.1539
2301 A A 0.1914
2302 Q A -1.0434
2303 A A -1.0210
2304 Q A -1.7157
2305 T A -0.9622
2306 Q A -0.7884
2307 L A 0.6374
2308 G A -0.3971
2309 P A -0.8436
2310 Q A -1.9446
2311 P A -1.5257
2312 E A -1.3560
2313 V A 0.7332
2314 T A -0.0524
2315 P A -1.2552
2316 K A -3.0164
2317 R A -3.0027
2318 Q A -1.4196
2319 V A 1.6435
2320 L A 2.2955
2321 A A 1.2199
Download PDB file
View in 3Dmol

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.0812 7.6649 View CSV PDB
4.5 -0.1654 7.5775 View CSV PDB
5.0 -0.267 7.463 View CSV PDB
5.5 -0.3722 7.3404 View CSV PDB
6.0 -0.4684 7.2285 View CSV PDB
6.5 -0.548 7.1462 View CSV PDB
7.0 -0.6108 7.1013 View CSV PDB
7.5 -0.6619 7.0828 View CSV PDB
8.0 -0.7048 7.0762 View CSV PDB
8.5 -0.7378 7.0741 View CSV PDB
9.0 -0.7577 7.0734 View CSV PDB