Project name: hxR2e

Chain sequence(s)	C: GWTCQFCERTFSTNRGLGVHKRRAHPVETNTDAAPMMVKRRWHGEEIDLLARTEARLLAERGQCSGGDLFGALPGFGRTLEAIKGQRRREPYRALVQAHLARFGSSPDAARVLSELLEGAGRRRACRAMTSRQKRRAEYARVQELYKKCRSRAAAEVIDGACGGVGHSLEEMETYWRPILERVSDAPGPTPEALHALGRTQLWKPISVEEIKASRFDWRTSPGPDGIRSGQWRAVPVHLKAEMFNAWMARGEIPEILRQCRTVFVPKVERPGGPGEYRPISIASIPLRHFHSILARRLLACCPPDARQRGFICADGTLENSAVLDAVLGDSRKKLRECHVAVLDFAKAFDTVSHEALVELLRLRGMPEQFCGYIAHLYDTASTTLAVNNEMSSPVKVGRGVRQGDPLSPILFNVVMDLILASLPERVGYRLEMELVSALAYAYDLVLLAGSKVGMQESISAVDCVGRQMGLRLNCRKSAVLSMIPDGHRKKHHYLTERTFNIGGKPLRQVSCVERWRYLGVDFEASGCVTLEHSISSALNNISRAPLKPQQRLEILRAHLIPRFQHGFVLGNISDDRLRMLDVQIRKAVGQWLRLPADVPKAYYHAAVQDGGLAIPSVRATIPDLIVRRFGGLDSSPWSVARAAAKSDKIRKKLRWAWKQLRRFSRVDSTTQRPSVRLFWREHLHASVDGRELRESTRTPTSTKWIRERCAQITGRDFVQFVHTHINALPSRIRGSRGRRGGGESSLTCRAGCKVRETTAHILQQCHRTHGGRILRHNKIVSFVAKAMEENKWTVELEPRLRTSVGLRKPAIIASRDGVGVIVDVQVVSGQRSLDELHREKRNKYGNHGELVELVAGRLGLPKAECVRATSCTISWRGVWSLTSYKELRSIIGLREPTLQIVPILALRGSHMNWTRFNQMTS
Selected Chain(s)	C
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:09)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:09)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with C chain(s) selected             (00:00:09)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:09)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:09)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:33:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:33:19)

• Minimal score value: -4.3328
• Maximal score value: 1.4991
• Average score: -0.9533
• Total score value: -878.952

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan3D score	mutation
111	G	C	-0.2482
112	W	C	-0.2471
113	T	C	-1.0841
114	C	C	0.0000
115	Q	C	-1.5352
116	F	C	-0.6570
117	C	C	-1.4051
118	E	C	-2.6555
119	R	C	-2.6014
120	T	C	-1.1349
121	F	C	-0.5775
122	S	C	-0.3547
123	T	C	-0.9768
124	N	C	-1.5988
125	R	C	-1.9718
126	G	C	-0.8597
127	L	C	0.0000
128	G	C	-0.9440
129	V	C	-0.2136
130	H	C	-1.0642
131	K	C	-0.9348
132	R	C	-1.2839
133	R	C	-2.0257
134	A	C	-0.8434
135	H	C	-0.5280
136	P	C	-0.4050
137	V	C	0.6202
138	E	C	-0.5640
139	T	C	0.0000
140	N	C	0.0000
141	T	C	-0.8147
142	D	C	-1.9082
143	A	C	0.0000
144	A	C	-0.4183
145	P	C	-0.0767
146	M	C	1.4991
147	M	C	1.2212
148	V	C	1.2876
149	K	C	-1.1108
150	R	C	-1.3886
151	R	C	-2.2941
152	W	C	-1.3596
153	H	C	-1.2141
154	G	C	-1.0344
155	E	C	0.0000
156	E	C	0.0000
157	I	C	-0.2815
158	D	C	-1.1216
159	L	C	0.0000
160	L	C	0.0000
161	A	C	0.0000
162	R	C	-1.0149
163	T	C	0.0000
164	E	C	0.0000
165	A	C	0.0000
166	R	C	-1.2024
167	L	C	-1.7224
168	L	C	-1.7318
169	A	C	-1.5561
170	E	C	-2.9964
171	R	C	-3.2522
172	G	C	-2.3569
173	Q	C	-2.3195
174	C	C	0.0000
175	S	C	-1.1176
176	G	C	0.0000
177	G	C	-1.4442
178	D	C	-1.8995
179	L	C	0.0000
180	F	C	-0.0057
181	G	C	-0.7781
182	A	C	-0.4221
183	L	C	-0.1709
184	P	C	-0.3247
185	G	C	-0.7336
186	F	C	-0.4384
187	G	C	-0.5572
188	R	C	-0.7080
189	T	C	-0.5747
190	L	C	-0.7625
191	E	C	-2.1923
192	A	C	-1.5921
193	I	C	0.0000
194	K	C	-2.9597
195	G	C	-2.1563
196	Q	C	0.0000
197	R	C	-2.9316
198	R	C	-3.7202
199	R	C	-3.5908
200	E	C	-3.4029
201	P	C	-2.1387
202	Y	C	0.0000
203	R	C	-2.9911
204	A	C	-1.6164
205	L	C	-1.0021
206	V	C	0.0000
207	Q	C	-1.6170
208	A	C	-1.0686
209	H	C	-1.0812
210	L	C	-0.6214
211	A	C	-0.8152
212	R	C	-1.5238
213	F	C	-0.1248
214	G	C	-0.4751
215	S	C	-0.4842
260	S	C	-1.2284
261	P	C	-1.5757
262	D	C	-2.3532
263	A	C	0.0000
264	A	C	-1.5360
265	R	C	-2.5595
266	V	C	-1.2335
267	L	C	-0.9869
268	S	C	-1.6935
269	E	C	-2.3389
270	L	C	-1.2720
271	L	C	-1.5711
272	E	C	-2.6424
273	G	C	-2.2632
274	A	C	0.0000
275	G	C	-2.4438
276	R	C	-3.2373
277	R	C	-3.0074
278	R	C	-2.4336
279	A	C	-1.3765
280	C	C	-0.9929
281	R	C	-2.0315
282	A	C	-0.6701
283	M	C	0.5264
305	T	C	-1.7893
306	S	C	-2.7752
307	R	C	-4.1373
308	Q	C	-4.1039
309	K	C	-4.1807
310	R	C	-4.3328
311	R	C	-3.9817
312	A	C	-2.5779
313	E	C	-2.1476
314	Y	C	-1.3511
315	A	C	-1.1126
316	R	C	-1.2543
317	V	C	0.0000
318	Q	C	-1.7514
319	E	C	-2.6527
320	L	C	-2.3131
321	Y	C	0.0000
322	K	C	-3.0961
323	K	C	-3.4643
324	C	C	-2.3487
325	R	C	-2.6483
326	S	C	-1.5897
327	R	C	-2.2528
328	A	C	0.0000
329	A	C	0.0000
330	A	C	-1.2988
331	E	C	-1.0113
332	V	C	0.0000
333	I	C	0.0000
334	D	C	-1.3405
335	G	C	-1.0977
336	A	C	-0.6008
337	C	C	-0.1787
338	G	C	-0.4713
339	G	C	-0.6321
340	V	C	-0.1961
341	G	C	-1.0344
342	H	C	-1.4327
343	S	C	-1.7828
344	L	C	-1.8269
345	E	C	-2.5063
346	E	C	-2.2607
347	M	C	0.0000
348	E	C	-1.1904
349	T	C	-0.8636
350	Y	C	-0.3205
351	W	C	0.0000
352	R	C	-1.0894
353	P	C	-0.7872
354	I	C	-0.6446
355	L	C	0.0000
356	E	C	-2.1112
357	R	C	-1.9974
358	V	C	-0.1272
359	S	C	0.0000
360	D	C	-2.1893
361	A	C	-1.6179
362	P	C	-1.3619
363	G	C	0.0000
364	P	C	-0.6845
365	T	C	-0.8872
366	P	C	-1.2982
367	E	C	-2.1842
368	A	C	-1.2089
369	L	C	-0.9793
370	H	C	-2.0031
371	A	C	-1.4873
372	L	C	-1.2933
373	G	C	-1.4539
374	R	C	-2.1692
385	T	C	-0.5900
386	Q	C	-1.3312
387	L	C	0.0000
388	W	C	-1.1008
389	K	C	-1.1399
390	P	C	-0.8532
391	I	C	0.0000
392	S	C	-1.1563
393	V	C	-1.2501
394	E	C	-2.2500
395	E	C	-1.8126
396	I	C	0.0000
397	K	C	-2.4914
398	A	C	-1.7907
399	S	C	-1.9992
400	R	C	-2.4002
401	F	C	-1.5129
402	D	C	-1.7900
403	W	C	-1.9099
404	R	C	-2.5549
405	T	C	-1.5323
406	S	C	-1.0252
407	P	C	-1.0750
408	G	C	0.0000
409	P	C	-0.8450
410	D	C	0.0000
411	G	C	-1.0722
412	I	C	0.0000
413	R	C	-2.6244
414	S	C	-2.2489
415	G	C	-2.0816
416	Q	C	-1.7845
417	W	C	0.0000
418	R	C	-2.3308
419	A	C	-1.1339
420	V	C	0.0000
421	P	C	-0.5878
422	V	C	-0.7316
423	H	C	-0.8079
424	L	C	-0.5765
425	K	C	0.0000
426	A	C	0.0000
427	E	C	-1.3221
428	M	C	0.0000
429	F	C	0.0000
430	N	C	-1.2379
431	A	C	-1.2878
432	W	C	0.0000
433	M	C	0.0000
434	A	C	-1.5281
435	R	C	-2.4881
436	G	C	-2.2614
437	E	C	-2.8910
438	I	C	0.0000
439	P	C	-1.2610
440	E	C	-2.0214
441	I	C	-0.8745
442	L	C	0.0000
443	R	C	-0.9777
444	Q	C	-0.6526
445	C	C	0.0000
446	R	C	-0.1105
447	T	C	0.0000
448	V	C	0.4423
449	F	C	0.0000
450	V	C	0.4113
451	P	C	-1.0747
452	K	C	-1.4875
453	V	C	-1.5826
454	E	C	-2.6199
455	R	C	-2.8783
456	P	C	-1.8094
457	G	C	-1.3301
458	G	C	-0.9866
459	P	C	-0.9605
460	G	C	-1.0140
461	E	C	-1.1341
462	Y	C	0.0000
463	R	C	-0.5505
464	P	C	0.0000
465	I	C	0.4372
466	S	C	0.1362
467	I	C	0.1463
468	A	C	0.0000
469	S	C	0.0000
470	I	C	0.0000
471	P	C	0.0000
472	L	C	0.0000
473	R	C	-0.2359
474	H	C	0.0000
475	F	C	0.0000
476	H	C	0.0000
477	S	C	-0.6967
478	I	C	0.0000
479	L	C	0.0000
480	A	C	-0.5693
481	R	C	-1.3282
482	R	C	-0.6948
483	L	C	0.0000
484	L	C	0.1670
485	A	C	-0.0313
486	C	C	0.0006
487	C	C	-0.0704
488	P	C	-0.1133
489	P	C	-0.2710
490	D	C	-0.8421
491	A	C	-0.5824
492	R	C	-0.6565
493	Q	C	0.0000
494	R	C	-0.1928
495	G	C	0.0000
496	F	C	0.9042
497	I	C	1.2822
498	C	C	0.2682
499	A	C	-0.2209
500	D	C	-1.4622
501	G	C	0.0000
502	T	C	-0.1330
503	L	C	-0.6116
504	E	C	-0.6808
505	N	C	0.0000
506	S	C	0.0000
507	A	C	0.0000
508	V	C	0.0000
509	L	C	0.0000
510	D	C	-0.4862
511	A	C	0.0000
512	V	C	0.0000
513	L	C	0.0000
514	G	C	-1.3031
515	D	C	0.0000
516	S	C	0.0000
517	R	C	-1.9134
518	K	C	-2.8853
519	K	C	-2.8625
520	L	C	-2.3146
521	R	C	-1.6950
522	E	C	-1.0329
523	C	C	0.0000
524	H	C	0.0000
525	V	C	0.0000
526	A	C	0.0000
527	V	C	-0.1965
528	L	C	0.0000
529	D	C	0.0000
530	F	C	0.0000
531	A	C	-0.9951
532	K	C	-1.2781
533	A	C	0.0000
534	F	C	0.0000
535	D	C	0.0000
536	T	C	0.0000
537	V	C	0.0000
538	S	C	0.0000
539	H	C	-1.6447
540	E	C	-2.4787
541	A	C	0.0000
542	L	C	0.0000
543	V	C	-0.9680
544	E	C	-0.8227
545	L	C	0.0000
546	L	C	0.0000
547	R	C	-1.3488
548	L	C	0.2896
549	R	C	-0.4566
550	G	C	-0.9209
551	M	C	-1.1566
552	P	C	-1.7254
553	E	C	-2.4706
554	Q	C	-2.1614
555	F	C	0.0000
556	C	C	0.0000
557	G	C	-1.3581
558	Y	C	0.0000
559	I	C	0.0000
560	A	C	-1.4330
561	H	C	-1.9854
562	L	C	0.0000
563	Y	C	0.0000
564	D	C	-2.6357
565	T	C	-1.7367
566	A	C	0.0000
567	S	C	-1.2051
568	T	C	0.0000
569	T	C	-0.5500
570	L	C	0.0000
571	A	C	-0.9534
572	V	C	0.0000
573	N	C	-2.3881
574	N	C	-2.6344
575	E	C	-2.5246
576	M	C	-0.9010
577	S	C	0.0000
578	S	C	-0.4087
579	P	C	-0.6886
580	V	C	0.0000
581	K	C	-2.3609
582	V	C	-1.4840
583	G	C	-1.0608
584	R	C	-1.1594
585	G	C	-0.3430
586	V	C	0.0000
587	R	C	0.0000
588	Q	C	-0.2559
589	G	C	-0.0747
590	D	C	0.0000
591	P	C	-0.3729
592	L	C	0.0000
593	S	C	0.0000
594	P	C	0.1103
595	I	C	0.0000
596	L	C	0.0000
597	F	C	0.0000
598	N	C	0.0000
599	V	C	0.0000
600	V	C	0.0000
601	M	C	0.0000
602	D	C	-0.4028
603	L	C	0.0000
604	I	C	0.0000
605	L	C	0.0000
606	A	C	-0.7558
607	S	C	-0.4346
608	L	C	0.0000
609	P	C	-1.6073
610	E	C	-2.7379
611	R	C	-2.7896
612	V	C	0.0000
613	G	C	-1.0012
614	Y	C	0.0000
615	R	C	-1.4497
616	L	C	0.0000
617	E	C	-2.0212
618	M	C	-0.3863
619	E	C	-0.8154
620	L	C	-0.8318
621	V	C	0.0000
622	S	C	0.0000
623	A	C	0.0000
624	L	C	0.0000
625	A	C	0.0000
626	Y	C	0.3709
627	A	C	0.0000
628	Y	C	0.2081
629	D	C	0.1068
630	L	C	0.0000
631	V	C	0.0000
632	L	C	0.0000
633	L	C	0.0000
634	A	C	0.0000
635	G	C	0.0000
636	S	C	0.0000
637	K	C	-1.1552
638	V	C	-0.7455
639	G	C	0.0000
640	M	C	0.0000
641	Q	C	-1.0971
642	E	C	-1.0748
643	S	C	0.0000
644	I	C	0.0000
645	S	C	-0.5978
646	A	C	-0.4561
647	V	C	0.0000
648	D	C	-0.9887
649	C	C	-0.5070
650	V	C	0.0000
651	G	C	0.0000
652	R	C	-2.5303
653	Q	C	-1.5557
654	M	C	0.0000
655	G	C	0.0000
656	L	C	0.0000
657	R	C	-2.4354
658	L	C	-1.6756
659	N	C	-1.8077
660	C	C	-2.1237
661	R	C	-2.9561
662	K	C	-2.6723
663	S	C	0.0000
664	A	C	-1.2012
665	V	C	0.0000
666	L	C	0.0000
667	S	C	0.0000
668	M	C	0.0000
669	I	C	0.0000
670	P	C	0.0000
671	D	C	-1.9898
672	G	C	-2.4519
673	H	C	-2.7958
674	R	C	-3.7544
675	K	C	-3.8123
676	K	C	-3.1161
677	H	C	-2.1155
678	H	C	0.0000
679	Y	C	0.0000
680	L	C	-0.6763
681	T	C	-1.3512
682	E	C	-2.9233
683	R	C	-3.2184
684	T	C	-1.9154
685	F	C	0.0000
686	N	C	-1.9308
687	I	C	0.0000
688	G	C	-1.1043
689	G	C	-1.5521
690	K	C	-2.4751
691	P	C	-2.3235
692	L	C	0.0000
693	R	C	-2.7173
694	Q	C	-1.8205
695	V	C	0.0000
696	S	C	-0.3198
697	C	C	0.4470
698	V	C	0.7365
699	E	C	-1.0280
700	R	C	-1.2485
701	W	C	-1.0936
702	R	C	-1.1349
703	Y	C	0.0000
704	L	C	-0.1182
705	G	C	-0.8169
706	V	C	0.0000
707	D	C	-0.7806
708	F	C	0.0000
709	E	C	-0.4659
710	A	C	0.0000
711	S	C	-0.1263
712	G	C	0.0000
713	C	C	0.0246
714	V	C	0.4665
715	T	C	-0.1906
716	L	C	-0.7093
717	E	C	-1.8915
718	H	C	-1.2343
719	S	C	-0.8018
720	I	C	0.0000
721	S	C	-0.5462
722	S	C	-0.7067
723	A	C	0.0000
724	L	C	0.0000
725	N	C	-1.5019
726	N	C	-1.5856
727	I	C	0.0000
728	S	C	-1.6390
729	R	C	-2.2284
730	A	C	-1.4434
731	P	C	-1.2298
732	L	C	0.0000
733	K	C	-1.1652
734	P	C	0.0000
735	Q	C	0.0000
736	Q	C	-1.0240
737	R	C	-0.6378
738	L	C	0.0000
739	E	C	-0.9239
740	I	C	0.0000
741	L	C	0.0000
742	R	C	-0.6154
743	A	C	-0.4469
744	H	C	-0.7067
745	L	C	0.0000
746	I	C	0.0000
747	P	C	-0.8513
748	R	C	-1.2775
749	F	C	-0.6299
750	Q	C	-0.5737
751	H	C	-0.8171
752	G	C	-0.5791
753	F	C	0.0000
754	V	C	0.0000
755	L	C	0.0000
756	G	C	0.0000
757	N	C	-0.2393
758	I	C	-0.3935
759	S	C	-1.2803
760	D	C	-1.8646
761	D	C	-2.7361
762	R	C	-1.7869
763	L	C	0.0000
764	R	C	-2.3264
765	M	C	-0.8937
766	L	C	0.0000
767	D	C	0.0000
768	V	C	-0.0929
769	Q	C	-0.6216
770	I	C	0.0000
771	R	C	-1.1970
772	K	C	-2.2242
773	A	C	-1.6243
774	V	C	0.0000
775	G	C	-2.0172
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1106	T	C	-1.1472
1107	S	C	-0.5856