Project name: tHu-HH-E

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

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[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]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:24:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:24:26)

• Minimal score value: -4.2277
• Maximal score value: 3.1986
• Average score: -0.3624
• Total score value: -250.4379

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
1	M	A	0.4744
2	K	A	-0.5256
3	F	A	1.3816
4	K	A	0.0802
5	L	A	1.7332
6	Y	A	1.7989
7	A	A	0.8255
8	T	A	0.3196
9	S	A	-0.6906
10	T	A	-1.1377
11	N	A	-2.0575
12	N	A	-2.2737
13	P	A	-1.6832
14	Q	A	-1.5061
15	F	A	-0.1623
16	D	A	-1.5597
17	A	A	-1.0039
18	T	A	-0.9542
19	H	A	-1.7366
20	D	A	-2.0737
21	L	A	-0.3866
22	K	A	-1.9395
23	T	A	-1.0065
24	P	A	-0.4652
25	E	A	-0.8635
26	V	A	0.5285
27	S	A	0.7821
28	I	A	2.7429
29	I	A	2.7864
30	N	A	0.8981
31	F	A	2.2546
32	V	A	3.1986
33	D	A	1.0429
34	A	A	0.0000
35	L	A	1.5096
36	Y	A	1.3870
37	R	A	0.3560
38	L	A	0.0000
39	I	A	0.0000
40	R	A	0.0600
41	P	A	0.3728
42	Y	A	0.2716
43	T	A	0.4303
44	A	A	0.0000
45	V	A	1.0946
46	V	A	0.0000
47	T	A	0.0000
48	I	A	1.7369
49	V	A	1.3046
50	S	A	0.0000
51	V	A	0.0000
52	V	A	1.5426
53	A	A	0.0000
54	M	A	0.0000
55	S	A	0.0000
56	L	A	0.6227
57	L	A	0.0000
58	T	A	-0.1733
59	V	A	-0.0643
60	N	A	-1.2051
61	S	A	0.0720
62	L	A	1.2985
63	S	A	0.4547
64	D	A	0.3696
65	F	A	1.3349
66	S	A	1.1857
67	P	A	1.2431
68	L	A	2.0261
69	F	A	0.0000
70	F	A	2.9900
71	I	A	2.7724
72	K	A	1.5780
73	V	A	2.2748
74	V	A	2.5710
75	Q	A	1.5344
76	A	A	0.0000
77	L	A	1.6636
78	I	A	1.4221
79	G	A	0.0000
80	G	A	0.0000
81	I	A	1.2377
82	F	A	1.5987
83	M	A	0.0000
84	Q	A	0.0000
85	M	A	0.7772
86	Y	A	0.0000
87	V	A	0.6491
88	S	A	0.0000
89	G	A	0.0000
90	F	A	0.6244
91	N	A	0.2410
92	Q	A	0.0000
93	I	A	0.3655
94	C	A	0.0373
95	D	A	0.0000
96	I	A	-0.6437
97	E	A	-1.9373
98	L	A	0.0000
99	D	A	0.0000
100	K	A	-1.6677
101	V	A	-0.6656
102	N	A	-1.0949
103	K	A	-1.3283
104	Q	A	-1.8249
105	S	A	-1.3242
106	L	A	-0.8677
107	P	A	0.0000
108	L	A	0.0000
109	A	A	-1.3301
110	A	A	-1.3278
111	G	A	-1.5169
112	E	A	-2.1400
113	L	A	0.0000
114	S	A	-0.9753
115	M	A	-0.2714
116	K	A	-0.8274
117	T	A	0.0986
118	A	A	0.0000
119	I	A	1.5091
120	V	A	2.1146
121	I	A	1.6228
122	A	A	0.0000
123	S	A	2.0536
124	L	A	2.7028
125	S	A	0.0000
126	A	A	0.0000
127	I	A	2.7484
128	M	A	2.0993
129	S	A	0.0000
130	L	A	2.1154
131	S	A	1.9276
132	I	A	1.9205
133	G	A	0.0000
134	W	A	2.3755
135	F	A	2.6352
136	V	A	1.3933
137	G	A	0.6930
138	S	A	0.2871
139	P	A	0.1917
140	P	A	0.3244
141	L	A	0.0000
142	L	A	1.3796
143	W	A	1.4646
144	C	A	0.0000
145	L	A	0.0000
146	V	A	1.7010
147	W	A	1.5243
148	W	A	0.0000
149	F	A	1.7283
150	I	A	1.8309
151	V	A	0.0000
152	G	A	0.7706
153	T	A	0.6109
154	A	A	0.0000
155	Y	A	0.3693
156	S	A	0.0000
157	A	A	0.0000
158	N	A	-0.1432
159	V	A	1.7309
160	L	A	1.2731
161	P	A	0.7755
162	Y	A	1.4858
163	L	A	0.8446
164	R	A	0.1892
165	W	A	0.7567
166	K	A	0.1746
167	R	A	-0.4274
168	F	A	1.0530
169	P	A	0.8941
170	F	A	2.4040
171	T	A	1.4987
172	A	A	0.0000
173	A	A	0.0000
174	F	A	1.4380
175	C	A	0.0000
176	A	A	0.5516
177	M	A	0.6263
178	T	A	0.0000
179	S	A	0.0000
180	R	A	0.1068
181	A	A	0.0000
182	L	A	1.0128
183	V	A	0.7441
184	L	A	0.0000
185	P	A	0.0000
186	I	A	0.9021
187	G	A	0.0000
188	Y	A	0.0000
189	Y	A	0.0000
190	L	A	0.4060
191	H	A	0.0000
192	M	A	0.0000
193	Q	A	0.0000
194	N	A	-1.1131
195	S	A	0.1175
196	I	A	0.0000
197	P	A	-0.5699
198	G	A	-0.4489
199	V	A	0.1645
200	S	A	0.3892
201	A	A	0.8153
202	L	A	1.9360
203	L	A	1.6528
204	S	A	0.3844
205	R	A	-0.4393
206	P	A	0.0000
207	I	A	0.0000
208	L	A	1.3624
209	F	A	0.0000
210	A	A	0.0000
211	V	A	0.8232
212	A	A	0.6039
213	M	A	0.0000
214	L	A	0.0000
215	S	A	0.3391
216	A	A	0.4508
217	F	A	0.0000
218	S	A	0.1894
219	L	A	0.4785
220	S	A	0.0000
221	A	A	0.0186
222	M	A	0.0000
223	F	A	0.0625
224	F	A	0.0000
225	K	A	-0.5714
226	D	A	-0.7675
227	I	A	0.0000
228	P	A	-0.6859
229	D	A	-1.0295
230	I	A	-1.3971
231	K	A	-1.8876
232	G	A	0.0000
233	D	A	0.0000
234	R	A	-2.3532
235	M	A	-0.4609
236	H	A	-1.4414
237	G	A	-1.4348
238	I	A	0.0000
239	K	A	-2.2479
240	S	A	0.0000
241	L	A	-0.4336
242	A	A	0.0000
243	I	A	-1.2319
244	K	A	-1.8837
245	L	A	-1.2344
246	G	A	-1.6330
247	E	A	-2.2891
248	K	A	-3.0093
249	R	A	-2.7259
250	V	A	0.0000
251	Y	A	0.0000
252	W	A	-0.6458
253	I	A	0.0700
254	S	A	0.0000
255	I	A	0.0000
256	S	A	0.8527
257	I	A	1.0883
258	I	A	0.0000
259	E	A	1.3458
260	I	A	2.1789
261	A	A	1.3760
262	Y	A	0.0000
263	I	A	2.1928
264	A	A	1.8683
265	A	A	0.0000
266	A	A	0.0000
267	F	A	2.4630
268	I	A	1.6821
269	G	A	0.0000
270	A	A	1.0305
271	T	A	0.3635
272	S	A	0.1731
273	P	A	-0.2876
274	I	A	0.3840
275	S	A	0.6201
276	W	A	1.3795
277	S	A	0.0000
278	K	A	1.1952
279	Y	A	2.2944
280	V	A	2.0643
281	T	A	0.0000
282	I	A	2.5043
283	I	A	2.7722
284	G	A	1.6239
285	H	A	0.0000
286	L	A	2.2335
287	G	A	1.5918
288	M	A	0.0000
289	G	A	0.0000
290	L	A	2.6468
291	L	A	2.3009
292	L	A	0.0000
293	W	A	1.3852
294	V	A	1.7652
295	R	A	0.0511
296	A	A	0.0000
297	R	A	-1.6462
298	S	A	-1.1281
299	V	A	-1.1233
300	D	A	-2.0840
301	P	A	0.0000
302	T	A	-1.3572
303	N	A	-1.0418
304	T	A	-0.1173
305	V	A	1.1336
306	A	A	0.0875
307	V	A	0.0000
308	Q	A	0.0417
309	S	A	0.3560
310	M	A	0.0000
311	Y	A	0.0000
312	M	A	-0.0675
313	F	A	-0.3372
314	L	A	0.0000
315	I	A	0.0000
316	K	A	-1.1263
317	L	A	0.0000
318	V	A	0.0000
319	Y	A	0.0100
320	A	A	-0.2484
321	E	A	0.0000
322	Y	A	0.0000
323	G	A	0.2304
324	L	A	0.3649
325	I	A	0.0000
326	S	A	0.4477
327	L	A	0.5820
328	V	A	0.2036
329	R	A	-0.8409
330	E	A	-1.5228
331	A	A	-1.1712
332	A	A	-1.5773
333	A	A	-1.4792
334	K	A	-2.4998
335	E	A	-2.5423
336	A	A	-1.5886
337	A	A	-1.4593
338	A	A	-1.9883
339	K	A	-2.9276
340	M	A	-1.7005
341	A	A	-1.9759
342	S	A	-2.1016
343	E	A	-3.1562
344	K	A	-3.5166
345	E	A	-3.2572
346	I	A	-1.0901
347	R	A	-2.4879
348	R	A	-2.8678
349	E	A	-2.8797
350	R	A	-1.9303
351	F	A	0.0000
352	L	A	-1.1563
353	N	A	-2.1363
354	V	A	0.0000
355	F	A	0.0000
356	P	A	-1.6244
357	K	A	-2.0023
358	L	A	0.0000
359	V	A	0.0000
360	E	A	-2.4736
361	E	A	-1.6708
362	L	A	0.0000
363	N	A	-1.0442
364	A	A	-0.2120
365	S	A	0.0390
366	L	A	0.0000
367	L	A	0.9800
368	A	A	1.0364
369	Y	A	1.5087
370	G	A	0.4630
371	M	A	0.1186
372	P	A	-1.3649
373	K	A	-2.9197
374	E	A	-3.1716
375	A	A	-1.8094
376	C	A	0.0000
377	D	A	-2.9643
378	W	A	-1.6547
379	Y	A	0.0000
380	A	A	-1.5864
381	H	A	-1.2666
382	S	A	0.0000
383	L	A	0.0000
384	N	A	-1.1130
385	Y	A	-0.5623
386	N	A	0.0000
387	T	A	0.0000
388	P	A	-0.6184
389	G	A	-0.9789
390	G	A	-1.6077
391	K	A	-2.2018
392	L	A	0.0000
393	N	A	-1.4025
394	R	A	-0.7129
395	G	A	0.0000
396	L	A	-0.4804
397	S	A	0.0000
398	V	A	0.0000
399	V	A	0.0000
400	D	A	-0.3953
401	T	A	0.0000
402	Y	A	-0.1631
403	A	A	0.0000
404	I	A	-0.7969
405	L	A	0.0000
406	S	A	-0.9828
407	N	A	-1.6788
408	K	A	-1.9262
409	T	A	-1.6376
410	V	A	0.0000
411	E	A	-2.7882
412	Q	A	-2.7138
413	L	A	0.0000
414	G	A	-2.2614
415	Q	A	-2.8644
416	E	A	-2.9210
417	E	A	-2.0808
418	Y	A	0.0000
419	E	A	-1.8630
420	K	A	-1.4361
421	V	A	0.0000
422	A	A	0.0000
423	I	A	0.0000
424	L	A	0.0000
425	G	A	0.0000
426	W	A	0.0000
427	C	A	0.0000
428	I	A	0.0000
429	E	A	0.0000
430	L	A	0.0000
431	L	A	0.0000
432	Q	A	-0.1139
433	A	A	0.0000
434	Y	A	0.0000
435	W	A	0.1596
436	L	A	0.1379
437	V	A	0.0000
438	A	A	0.4507
439	D	A	-0.4538
440	D	A	0.0000
441	M	A	-0.6657
442	M	A	-0.3562
443	D	A	-1.4998
444	K	A	-1.8205
445	S	A	-0.5851
446	I	A	0.4726
447	T	A	-0.3031
448	R	A	-0.6799
449	R	A	-1.4669
450	G	A	-1.2213
451	Q	A	-0.8335
452	P	A	-0.5322
453	C	A	0.0000
454	W	A	0.0000
455	Y	A	-0.9662
456	K	A	-1.7529
457	V	A	-1.0449
458	P	A	-1.3976
459	E	A	-2.2186
460	V	A	0.0000
461	G	A	-1.4250
462	E	A	-1.4332
463	I	A	0.2235
464	A	A	0.0000
465	I	A	1.5254
466	W	A	1.7308
467	D	A	0.0000
468	A	A	0.0000
469	F	A	2.3183
470	M	A	1.2569
471	L	A	0.0000
472	E	A	0.3052
473	A	A	0.2526
474	A	A	0.0000
475	I	A	0.0000
476	Y	A	-0.8826
477	K	A	-1.4286
478	L	A	0.0000
479	L	A	0.0000
480	K	A	-2.7227
481	S	A	-1.9236
482	H	A	-1.7963
483	F	A	0.0000
484	R	A	-3.2484
485	N	A	-2.8937
486	E	A	-2.4956
487	K	A	-2.3316
488	Y	A	0.0000
489	Y	A	-1.2935
490	I	A	0.0480
491	D	A	-1.0106
492	I	A	0.0000
493	T	A	-1.3395
494	E	A	-2.4000
495	L	A	0.0000
496	F	A	0.0000
497	H	A	-1.8293
498	E	A	-2.1847
499	V	A	0.0000
500	T	A	-0.3681
501	F	A	0.8652
502	Q	A	0.2012
503	T	A	0.0000
504	E	A	0.0956
505	L	A	0.8697
506	G	A	0.0000
507	Q	A	0.7136
508	L	A	1.4442
509	M	A	1.4246
510	D	A	0.0000
511	L	A	1.4405
512	I	A	1.8884
513	T	A	0.0000
514	A	A	0.0000
515	P	A	-1.5191
516	E	A	-3.6451
517	D	A	-3.6940
518	K	A	-3.1708
519	V	A	-2.7600
520	D	A	-2.5289
521	L	A	0.0000
522	S	A	-1.3039
523	K	A	-1.4175
524	F	A	0.0000
525	S	A	-1.0595
526	L	A	-0.6866
527	K	A	-1.5187
528	K	A	-0.9664
529	H	A	0.0000
530	S	A	-0.3582
531	F	A	0.3399
532	I	A	0.0000
533	V	A	0.0000
534	T	A	0.2129
535	F	A	0.6721
536	K	A	0.1523
537	T	A	0.0000
538	A	A	0.0000
539	Y	A	0.0000
540	Y	A	0.0000
541	S	A	0.0000
542	F	A	0.0000
543	Y	A	0.0000
544	L	A	0.0000
545	P	A	0.0000
546	V	A	0.0000
547	A	A	0.0000
548	L	A	0.0000
549	A	A	0.0000
550	M	A	0.0000
551	Y	A	0.0000
552	V	A	-0.3944
553	A	A	-0.0784
554	G	A	-0.7766
555	I	A	0.0000
556	T	A	-1.5499
557	D	A	-2.7532
558	E	A	-3.3213
559	K	A	-3.3994
560	D	A	0.0000
561	L	A	-2.1363
562	K	A	-2.8269
563	Q	A	-2.3755
564	A	A	0.0000
565	R	A	-1.8660
566	D	A	-1.7553
567	V	A	0.0000
568	L	A	0.0000
569	I	A	-0.3502
570	P	A	-0.5294
571	L	A	0.0000
572	G	A	0.0000
573	E	A	-0.2175
574	Y	A	0.0000
575	F	A	-0.1408
576	Q	A	-0.4212
577	I	A	0.0000
578	Q	A	0.0000
579	D	A	-0.8491
580	D	A	0.0000
581	Y	A	-0.2224
582	L	A	0.0000
583	D	A	-0.1727
584	C	A	0.0000
585	F	A	-0.0475
586	G	A	-0.5042
587	T	A	-0.8565
588	P	A	-1.1346
589	E	A	-2.3394
590	Q	A	-1.9318
591	I	A	-1.2285
592	G	A	-1.6134
593	K	A	-0.5110
594	I	A	0.7997
595	G	A	0.1877
596	T	A	-0.6160
597	D	A	-0.4470
598	I	A	0.0000
599	Q	A	-2.2237
600	D	A	-2.3359
601	N	A	0.0000
602	K	A	-0.7022
603	C	A	0.0000
604	S	A	0.0000
605	W	A	0.0000
606	V	A	0.0000
607	I	A	0.0000
608	N	A	0.0000
609	K	A	-0.5280
610	A	A	0.0000
611	L	A	-1.0154
612	E	A	-1.4454
613	L	A	-0.0812
614	A	A	-1.2013
615	S	A	-1.2993
616	A	A	-1.7603
617	E	A	-3.1652
618	Q	A	-3.0590
619	R	A	-3.7637
620	K	A	-4.2277
621	T	A	-3.2354
622	L	A	0.0000
623	D	A	-4.0204
624	E	A	-3.6032
625	N	A	0.0000
626	Y	A	0.0000
627	G	A	-3.0309
628	K	A	-3.2186
629	K	A	-3.0793
630	D	A	-1.9178
631	S	A	-0.6750
632	V	A	0.6297
633	A	A	0.0000
634	E	A	-1.2624
635	A	A	-0.7353
636	K	A	-1.6853
637	C	A	0.0000
638	K	A	-1.9275
639	K	A	-3.3314
640	I	A	0.0000
641	F	A	0.0000
642	N	A	-3.6736
643	D	A	-3.3831
644	L	A	-2.1026
645	K	A	-3.0221
646	I	A	0.0000
647	E	A	-2.5800
648	Q	A	-2.7209
649	L	A	-1.6218
650	Y	A	0.0000
651	H	A	-2.3833
652	E	A	-2.5239
653	Y	A	-1.3384
654	E	A	0.0000
655	E	A	-2.1401
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657	I	A	-1.6225
658	A	A	0.0000
659	K	A	-3.2817
660	D	A	-3.3541
661	L	A	0.0000
662	K	A	-3.0518
663	A	A	-2.4757
664	K	A	-2.6356
665	I	A	0.0000
666	S	A	-1.8766
667	Q	A	-2.1160
668	V	A	-1.7853
669	D	A	-2.3355
670	E	A	-2.7890
671	S	A	-1.6484
672	R	A	-1.9747
673	G	A	-1.4780
674	F	A	0.0000
675	K	A	-1.7873
676	A	A	-1.8999
677	D	A	-1.9860
678	V	A	0.0000
679	L	A	0.0000
680	T	A	-1.4515
681	A	A	-1.1363
682	F	A	0.0000
683	L	A	0.0000
684	N	A	-1.8384
685	K	A	-1.6852
686	V	A	0.0000
687	Y	A	-1.1627
688	K	A	-2.4166
689	R	A	-2.1138
690	S	A	-1.6512
691	K	A	-2.6415