Project name: SC_E84

Chain sequence(s)	H: NSTSLRKMLANPHFNAKDFVHDKLGNASAITIDKFTSNLTDLSIQVQEEVKLNINKSYNEIMTVNNDLNVAMLELKRVRANINDLNEVLDQCTKIAEKRLQLQDQIDQERMRRDRSSVLILEKFWDTELDQLFKNVEGAQKFINSTKGRHILMNSANWMELNTTTGKPLQMVQIFILNDLVLIADKSRDKQNDFIVSQCYPLKDVTVTQEEFSTKRLLFKFSNSNSSLYECRDADECSRLLDVIRKAKDDLCDIFHVEEENSKRIRESFRYLQSTQQTPGRENNRSPNKNKRRSMGGSITPDMSSTAQRLKFLDEGVEEIDIELARLRFESAVETLLDIESQLEDLSLMLLNLISLKIEQRREAISSKLSQSILSSNEIVHLKSGTENMIKLGLPEQALDLFLQNRSNFIQDLILQIVDNPTNYLTQLAVIRFQTIKKTVEDFQDIFKELGAKISSILVDWCSDEVDNHFKLIDKQLLNLSPGSIKSSRKQIDGLKAVGLDFVYKLDEFIKKNSDKIR
Selected Chain(s)	H
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No

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 H chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:13:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/23057b3ffa32923/tmp/folded.pdb                (00:13:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:18:45)

• Minimal score value: -4.7289
• Maximal score value: 1.9216
• Average score: -1.1603
• Total score value: -601.0311

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
169	N	H	-1.6491
170	S	H	-1.1711
171	T	H	-0.9575
172	S	H	-0.6042
173	L	H	0.0000
174	R	H	-1.1319
175	K	H	-1.4850
176	M	H	0.1178
177	L	H	0.0864
178	A	H	-0.9730
179	N	H	-1.6814
180	P	H	-0.9822
181	H	H	-1.3900
182	F	H	0.5145
183	N	H	-0.7157
184	A	H	-1.4400
185	K	H	-2.9411
186	D	H	-3.4753
187	F	H	-2.4145
188	V	H	-1.9431
189	H	H	-2.9390
190	D	H	-3.5689
191	K	H	-2.7927
192	L	H	-1.5429
193	G	H	-2.3037
194	N	H	-2.0426
195	A	H	-0.2022
196	S	H	-0.0659
197	A	H	0.3080
198	I	H	1.2306
199	T	H	0.1605
200	I	H	0.0837
201	D	H	-1.3567
202	K	H	-1.7100
203	F	H	-0.7512
204	T	H	-0.5716
205	S	H	-0.8217
206	N	H	0.0000
207	L	H	0.6920
208	T	H	0.1480
209	D	H	-0.5974
210	L	H	-0.4807
211	S	H	0.3370
212	I	H	0.1824
213	Q	H	-1.0004
214	V	H	0.0050
215	Q	H	-1.4760
216	E	H	-2.5560
217	E	H	-2.2074
218	V	H	-0.7158
219	K	H	-1.8975
220	L	H	-1.2540
221	N	H	-1.9251
222	I	H	-0.8661
223	N	H	-1.7700
224	K	H	-2.0625
225	S	H	-0.2547
226	Y	H	0.2184
227	N	H	-1.5695
228	E	H	-1.3663
229	I	H	1.2097
230	M	H	0.1197
231	T	H	-0.6695
232	V	H	0.7450
233	N	H	-0.6348
234	N	H	-1.5106
235	D	H	-1.3360
236	L	H	0.0748
237	N	H	-0.8471
238	V	H	0.3254
239	A	H	0.0622
240	M	H	0.3946
241	L	H	0.2056
242	E	H	-1.0010
243	L	H	-0.5448
244	K	H	-2.3802
245	R	H	-2.7088
246	V	H	-1.3528
247	R	H	-2.7216
248	A	H	-2.8479
249	N	H	-2.6305
250	I	H	-1.4766
251	N	H	-3.1969
252	D	H	-3.1357
253	L	H	-1.3946
254	N	H	-2.9523
255	E	H	-2.9061
256	V	H	-0.3645
257	L	H	-0.1172
258	D	H	-2.5196
259	Q	H	-2.3188
260	C	H	-0.4126
261	T	H	-0.9797
262	K	H	-2.2479
263	I	H	-0.3546
264	A	H	-0.7171
265	E	H	-1.9315
266	K	H	-2.1145
267	R	H	-1.1452
268	L	H	-0.7424
269	Q	H	-2.0627
270	L	H	-1.1071
271	Q	H	-2.4909
272	D	H	-2.9555
273	Q	H	-2.4090
274	I	H	-2.0632
275	D	H	-3.9548
276	Q	H	-4.2827
277	E	H	-4.1988
278	R	H	-3.2788
307	M	H	-1.9091
308	R	H	-3.6139
309	R	H	-4.6823
310	D	H	-4.4668
311	R	H	-3.1776
312	S	H	-2.0140
313	S	H	-0.0388
314	V	H	0.2540
315	L	H	0.7870
316	I	H	1.4301
317	L	H	0.3253
318	E	H	-1.2480
319	K	H	-1.1815
320	F	H	0.7248
321	W	H	0.0269
322	D	H	-1.5468
323	T	H	-0.8116
324	E	H	-0.2823
325	L	H	0.0595
326	D	H	-1.2286
327	Q	H	-0.5558
328	L	H	0.2714
329	F	H	0.2655
330	K	H	-1.4826
331	N	H	0.0000
332	V	H	0.4981
333	E	H	-1.7298
334	G	H	-0.9309
335	A	H	0.0000
336	Q	H	0.0000
337	K	H	0.0000
338	F	H	1.5583
339	I	H	1.2753
340	N	H	-0.3772
341	S	H	-0.3733
342	T	H	-0.2366
343	K	H	-1.6582
344	G	H	0.0000
345	R	H	0.0000
346	H	H	-0.0862
347	I	H	0.9809
348	L	H	0.1024
349	M	H	0.0380
350	N	H	-0.4692
351	S	H	-0.5239
352	A	H	0.0000
353	N	H	-1.0607
354	W	H	0.0000
355	M	H	0.2511
356	E	H	0.0000
357	L	H	-0.3580
358	N	H	-0.8063
359	T	H	-0.4526
360	T	H	-0.5923
361	T	H	-0.8582
362	G	H	-1.2844
363	K	H	-1.8435
364	P	H	-0.7901
365	L	H	0.1200
366	Q	H	-0.6556
367	M	H	-0.2759
368	V	H	0.0000
369	Q	H	-0.2265
370	I	H	0.0000
371	F	H	0.0000
372	I	H	0.0000
373	L	H	0.0000
374	N	H	-0.1734
375	D	H	-0.6093
376	L	H	-0.3204
377	V	H	0.0000
378	L	H	0.0000
379	I	H	0.0000
380	A	H	0.0000
381	D	H	0.0000
382	K	H	-1.7750
383	S	H	-2.2728
384	R	H	-3.0116
385	D	H	-2.6786
386	K	H	-3.3571
387	Q	H	-2.7786
388	N	H	-1.5133
389	D	H	-0.6723
390	F	H	1.2633
391	I	H	0.0000
392	V	H	1.1763
393	S	H	1.1180
394	Q	H	0.3969
395	C	H	1.0373
396	Y	H	0.4112
397	P	H	-0.5000
398	L	H	0.0000
399	K	H	-2.3272
400	D	H	-2.7260
401	V	H	-0.9431
402	T	H	-0.6310
403	V	H	0.0460
404	T	H	-0.0631
405	Q	H	-1.1946
406	E	H	-0.7598
407	E	H	-1.3182
408	F	H	0.6491
409	S	H	-0.2122
410	T	H	-1.1019
411	K	H	-3.0168
412	R	H	-3.5814
413	L	H	0.0000
414	L	H	0.0000
415	F	H	0.3715
416	K	H	0.0000
417	F	H	0.3980
418	S	H	-0.6716
419	N	H	-1.7435
420	S	H	-1.2834
421	N	H	-1.5260
422	S	H	-0.4063
423	S	H	0.0000
424	L	H	0.2640
425	Y	H	0.0000
426	E	H	-1.1713
427	C	H	0.0000
428	R	H	-2.6330
429	D	H	-3.5418
430	A	H	-3.4655
431	D	H	-3.3929
432	E	H	-2.9903
433	C	H	0.0000
434	S	H	-3.2288
435	R	H	-3.5286
436	L	H	0.0000
437	L	H	0.0000
438	D	H	-4.1970
439	V	H	-3.2007
440	I	H	0.0000
441	R	H	-4.6391
442	K	H	-4.5800
443	A	H	0.0000
444	K	H	-3.6466
445	D	H	-3.8366
446	D	H	-2.0371
447	L	H	-1.7654
448	C	H	-1.9722
449	D	H	-2.2737
450	I	H	0.6067
451	F	H	0.1441
452	H	H	-1.9282
453	V	H	-2.5987
454	E	H	-3.2013
455	E	H	-4.3511
456	E	H	-4.1883
457	N	H	-3.9614
458	S	H	-3.7161
459	K	H	-4.7289
460	R	H	-4.5306
461	I	H	-2.4388
462	R	H	-3.8180
463	E	H	-3.8325
464	S	H	-2.1740
465	F	H	-0.6658
466	R	H	-2.2522
467	Y	H	-0.5431
468	L	H	-0.4095
469	Q	H	-1.5569
470	S	H	-1.0882
471	T	H	-1.5143
472	Q	H	-2.1016
473	Q	H	-1.8155
474	T	H	-1.6018
475	P	H	-2.2078
476	G	H	-2.7620
477	R	H	-3.3539
478	E	H	-3.4230
479	N	H	-3.1389
480	N	H	-3.1099
481	R	H	-2.9378
482	S	H	-1.8681
483	P	H	-1.9512
484	N	H	-3.3795
485	K	H	-4.2046
486	N	H	-4.0926
487	K	H	-3.8526
488	R	H	-3.6251
489	R	H	-2.8415
490	S	H	-1.0702
491	M	H	-0.2874
492	G	H	-0.4297
493	G	H	-0.5205
494	S	H	0.2984
495	I	H	1.3151
496	T	H	0.1679
497	P	H	-0.3814
525	D	H	-1.7342
526	M	H	-1.2288
527	S	H	-0.8485
528	S	H	-1.0694
529	T	H	-0.6118
530	A	H	0.0000
531	Q	H	-1.2214
532	R	H	-1.7305
533	L	H	0.0000
534	K	H	-0.5484
535	F	H	-0.2132
536	L	H	-0.8831
537	D	H	0.0000
538	E	H	-2.6021
539	G	H	0.0000
540	V	H	0.0000
541	E	H	-3.0100
542	E	H	-2.4939
543	I	H	0.0000
544	D	H	-1.6833
545	I	H	-0.1869
546	E	H	-1.4529
547	L	H	-1.0828
548	A	H	-0.4908
549	R	H	-1.4008
550	L	H	-0.3442
551	R	H	-1.8173
552	F	H	0.0000
553	E	H	-1.8476
554	S	H	-1.7109
555	A	H	0.0000
556	V	H	0.0000
557	E	H	-2.2501
558	T	H	-1.7103
559	L	H	0.0000
560	L	H	-1.5765
561	D	H	-2.5819
562	I	H	0.0000
563	E	H	-2.8454
564	S	H	-2.3676
565	Q	H	-2.1378
566	L	H	-1.9730
567	E	H	-3.1389
568	D	H	-2.5600
569	L	H	-0.4627
570	S	H	-0.5986
578	L	H	1.9216
579	M	H	1.5873
580	L	H	0.7313
581	L	H	0.0000
582	N	H	-0.4242
583	L	H	-0.7374
584	I	H	0.0000
585	S	H	-1.0898
586	L	H	-1.1334
587	K	H	-1.7362
588	I	H	0.0000
589	E	H	-2.9496
590	Q	H	-2.9376
591	R	H	-2.8534
592	R	H	-3.1786
593	E	H	-3.4713
594	A	H	-2.2922
595	I	H	0.0000
596	S	H	-1.4766
597	S	H	-1.7203
598	K	H	-1.6392
599	L	H	0.0000
600	S	H	-0.9950
601	Q	H	-1.4491
602	S	H	-0.6299
603	I	H	0.0000
604	L	H	-0.3603
605	S	H	-0.7174
606	S	H	-0.5778
607	N	H	-1.2877
608	E	H	-0.5331
609	I	H	1.3854
610	V	H	1.8081
611	H	H	0.2506
612	L	H	0.0000
613	K	H	-0.0504
614	S	H	0.0895
615	G	H	0.0000
616	T	H	0.0000
617	E	H	-0.9530
618	N	H	0.0000
619	M	H	0.0000
620	I	H	-0.6368
621	K	H	-1.2035
622	L	H	-0.5445
623	G	H	-0.6651
624	L	H	-0.4661
625	P	H	-1.1866
626	E	H	-2.3528
627	Q	H	-2.1011
628	A	H	0.0000
629	L	H	0.0000
630	D	H	-2.5382
631	L	H	-1.5218
632	F	H	0.0000
633	L	H	0.0000
634	Q	H	-1.4650
635	N	H	0.0000
636	R	H	-1.1610
637	S	H	-1.1265
638	N	H	-1.6119
639	F	H	-1.1026
640	I	H	0.0000
641	Q	H	-1.1042
642	D	H	-0.9141
643	L	H	0.1961
644	I	H	0.5220
645	L	H	1.2256
646	Q	H	0.6743
647	I	H	1.8584
650	V	H	0.2917
651	D	H	-1.3326
652	N	H	-1.9699
653	P	H	-1.3535
654	T	H	-1.1896
655	N	H	-1.8896
656	Y	H	-0.5375
657	L	H	0.0000
658	T	H	-0.8212
659	Q	H	-0.3698
660	L	H	0.0000
661	A	H	0.0000
662	V	H	0.3659
663	I	H	0.2801
664	R	H	0.0000
665	F	H	0.0000
666	Q	H	-0.8530
667	T	H	0.0000
668	I	H	0.0000
669	K	H	-1.8747
670	K	H	-2.5833
671	T	H	0.0000
672	V	H	0.0000
673	E	H	-3.4445
674	D	H	-2.6076
675	F	H	0.0000
676	Q	H	-3.5427
677	D	H	-3.7618
678	I	H	0.0000
679	F	H	0.0000
680	K	H	-3.3859
681	E	H	-3.0272
682	L	H	-1.7854
683	G	H	-1.7365
684	A	H	-1.0776
685	K	H	-1.5910
686	I	H	-1.0247
687	S	H	-0.4758
688	S	H	-0.3636
689	I	H	-0.4609
690	L	H	0.0000
691	V	H	0.2376
692	D	H	-1.4082
693	W	H	0.0000
694	C	H	0.0000
695	S	H	-1.5125
696	D	H	-2.5858
697	E	H	0.0000
698	V	H	0.0000
699	D	H	-2.3700
700	N	H	-2.3112
701	H	H	0.0000
702	F	H	0.0000
703	K	H	-2.8590
704	L	H	-1.9417
705	I	H	0.0000
706	D	H	-2.0925
707	K	H	-2.6768
708	Q	H	-1.7368
709	L	H	-1.0357
710	L	H	0.0958
711	N	H	-0.6761
715	L	H	-0.6097
716	S	H	-0.8982
717	P	H	-1.1118
718	G	H	-1.4701
719	S	H	0.0000
720	I	H	-1.2743
721	K	H	-2.6806
722	S	H	-1.9492
723	S	H	0.0000
724	R	H	-2.7890
725	K	H	-3.2399
726	Q	H	-2.1068
727	I	H	0.0000
728	D	H	-2.9262
729	G	H	-1.9227
730	L	H	0.0000
731	K	H	-2.2127
732	A	H	-0.8914
733	V	H	-0.7982
734	G	H	-1.1364
735	L	H	-0.9702
736	D	H	-1.7312
737	F	H	0.0000
738	V	H	-1.1096
739	Y	H	-0.2410
740	K	H	-1.2450
741	L	H	0.0000
742	D	H	-2.1668
743	E	H	-3.1042
744	F	H	-2.0278
745	I	H	-2.0337
746	K	H	-3.6105
747	K	H	-3.3700
748	N	H	-2.4301
749	S	H	-2.5080
750	D	H	-2.7415
751	K	H	-1.7015
752	I	H	-1.3342
753	R	H	-2.2933

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	-0.8616	4.4228
4.5	-0.9796	4.3583
5.0	-1.1297	4.2563
5.5	-1.2841	4.182
6.0	-1.4133	4.1231
6.5	-1.4983	4.0915
7.0	-1.5385	4.0895
7.5	-1.5468	4.1084
8.0	-1.5361	4.1376
8.5	-1.5107	4.171
9.0	-1.4668	4.2064