Project name: e8ce24c23a01124

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

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:09)

• Minimal score value: -4.3754
• Maximal score value: 4.4331
• Average score: -0.3336
• Total score value: -244.8671

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	0.6871
2	A	A	-0.5045
3	E	A	-2.6077
4	Q	A	-3.0766
5	K	A	-2.8777
6	S	A	-1.6797
7	S	A	-1.4485
8	N	A	-1.8305
9	G	A	-1.5345
10	G	A	-1.4642
11	G	A	-1.3588
12	G	A	-1.7166
13	G	A	-1.8680
14	G	A	-1.8440
15	D	A	-2.0167
16	V	A	-0.6103
17	V	A	1.3905
18	I	A	2.2254
19	N	A	0.6640
20	V	A	1.7291
21	P	A	0.5425
22	V	A	0.5742
23	E	A	-1.9053
24	E	A	-2.5154
25	A	A	-1.7639
26	S	A	-2.1981
27	R	A	-3.2848
28	R	A	-3.2908
29	S	A	-2.8692
30	K	A	-3.0657
31	E	A	-2.1868
32	M	A	-0.2647
33	A	A	-0.3586
34	S	A	-0.7536
35	P	A	-1.3715
36	E	A	-2.6789
37	S	A	-2.5670
38	E	A	-3.2840
39	K	A	-2.6787
40	G	A	-0.8291
41	V	A	1.4080
42	P	A	1.4589
43	F	A	1.6197
44	S	A	-0.1032
45	K	A	-1.4976
46	S	A	-1.0980
47	P	A	-0.9462
48	S	A	-0.8565
49	P	A	-0.9444
50	E	A	-1.2211
51	I	A	0.6903
52	S	A	-0.0727
53	K	A	-0.3214
54	L	A	1.5564
55	V	A	1.7287
56	G	A	0.2807
57	S	A	-0.2391
58	P	A	-1.2991
59	N	A	-2.3613
60	K	A	-2.5419
61	P	A	-1.9248
62	P	A	-1.6216
63	R	A	-2.2015
64	A	A	-1.5211
65	P	A	-1.6986
66	N	A	-2.6594
67	Q	A	-2.5716
68	N	A	-2.4725
69	N	A	-1.6048
70	V	A	0.8187
71	G	A	0.5585
72	L	A	1.2062
73	T	A	-0.7733
74	Q	A	-2.2715
75	R	A	-2.9160
76	K	A	-2.4439
77	S	A	-0.9389
78	F	A	0.6542
79	A	A	-0.0262
80	R	A	-0.8449
81	S	A	0.1753
82	V	A	1.5640
83	Y	A	1.2269
84	S	A	-0.6511
85	K	A	-1.8051
86	P	A	-2.0967
87	K	A	-2.3666
88	S	A	-1.2210
89	R	A	-1.2958
90	F	A	0.8711
91	V	A	1.1037
92	D	A	0.0123
93	P	A	-0.1171
94	S	A	0.3974
95	C	A	0.7395
96	P	A	0.3909
97	V	A	1.4931
98	D	A	-0.4918
99	T	A	-0.4016
100	S	A	-0.6917
101	I	A	0.1436
102	L	A	-0.6825
103	E	A	-3.0511
104	E	A	-3.6099
105	E	A	-3.4600
106	V	A	-2.4540
107	R	A	-3.7581
108	E	A	-3.9630
109	Q	A	-2.5137
110	L	A	-0.5521
111	G	A	-0.8375
112	A	A	-0.1113
113	G	A	0.8190
114	F	A	2.2751
115	S	A	1.2455
116	F	A	1.6989
117	S	A	0.0113
118	R	A	-1.4973
119	A	A	-0.9525
120	S	A	-1.2795
121	P	A	-1.6666
122	N	A	-2.4519
123	N	A	-2.9809
124	K	A	-3.0333
125	S	A	-2.4650
126	N	A	-2.8498
127	R	A	-2.2231
128	S	A	-0.7071
129	V	A	0.8980
130	G	A	-0.0073
131	S	A	-0.1714
132	P	A	-0.0533
133	A	A	0.0731
134	P	A	0.4885
135	V	A	1.4909
136	T	A	0.3693
137	P	A	-0.1458
138	S	A	-0.2476
139	K	A	-0.3170
140	V	A	1.9863
141	V	A	2.3092
142	V	A	1.3368
143	E	A	-1.7134
144	K	A	-3.5471
145	D	A	-4.3754
146	E	A	-2.9367
147	D	A	-3.3776
148	E	A	-3.9860
149	E	A	-3.2885
150	I	A	-0.5546
151	Y	A	-0.7102
152	K	A	-2.6431
153	K	A	-2.1684
154	V	A	-0.3790
155	K	A	-2.3856
156	L	A	-1.3278
157	N	A	-2.7036
158	R	A	-3.9505
159	E	A	-3.1734
160	M	A	-1.6477
161	R	A	-3.1525
162	S	A	-2.3514
163	K	A	-1.8852
164	I	A	1.0443
165	S	A	1.0538
166	T	A	1.7180
167	L	A	2.7922
168	A	A	2.5749
169	L	A	3.4221
170	I	A	3.4587
171	E	A	3.0206
172	S	A	2.9451
173	A	A	3.4063
174	F	A	4.4331
175	F	A	4.1139
176	V	A	3.7942
177	V	A	3.9226
178	I	A	3.3589
179	L	A	3.0459
180	S	A	2.3561
181	A	A	1.9060
182	L	A	2.3431
183	V	A	2.5978
184	A	A	1.5500
185	S	A	0.0000
186	L	A	2.0034
187	T	A	1.5272
188	I	A	1.7915
189	N	A	-0.0503
190	V	A	1.1864
191	L	A	0.6335
192	K	A	-0.7928
193	H	A	-1.1195
194	H	A	-0.8622
195	T	A	0.1012
196	F	A	1.9866
197	W	A	1.7130
198	G	A	0.4495
199	L	A	0.0000
200	E	A	-0.2856
201	V	A	0.5158
202	W	A	0.7103
203	K	A	0.5907
204	W	A	1.0074
205	C	A	1.1579
206	V	A	1.2074
207	L	A	0.0000
208	V	A	1.9803
209	M	A	0.0000
210	V	A	2.2670
211	I	A	2.3432
212	F	A	3.2292
213	S	A	2.1966
214	G	A	0.0000
215	M	A	1.9403
216	L	A	1.8163
217	V	A	2.1662
218	T	A	0.0000
219	N	A	0.5505
220	W	A	1.5017
221	F	A	1.6269
222	M	A	0.0000
223	R	A	0.0429
224	L	A	1.3619
225	I	A	1.4079
226	V	A	0.9920
227	F	A	1.8600
228	L	A	1.8810
229	I	A	1.1764
230	E	A	-0.0146
231	T	A	0.8154
232	N	A	0.6912
233	F	A	1.9056
234	L	A	1.7830
235	L	A	1.1150
236	R	A	-1.2085
237	R	A	-1.8695
238	K	A	-0.8559
239	V	A	0.3994
240	L	A	0.0460
241	Y	A	-0.2063
242	F	A	0.3921
243	V	A	0.1532
244	H	A	-0.9206
245	G	A	-0.7259
246	L	A	-0.5796
247	K	A	-1.5645
248	K	A	-1.7390
249	S	A	0.0000
250	V	A	0.3645
251	Q	A	0.0000
252	V	A	1.2336
253	F	A	1.8086
254	I	A	1.6854
255	W	A	1.8731
256	L	A	2.0606
257	C	A	1.8920
258	L	A	2.0473
259	I	A	0.0000
260	L	A	2.2651
261	V	A	2.7270
262	A	A	2.0052
263	W	A	0.0000
264	I	A	1.7247
265	L	A	1.9156
266	L	A	0.8704
267	F	A	0.0000
268	N	A	-1.4126
269	H	A	-1.8782
270	D	A	-2.6152
271	V	A	-1.4381
272	K	A	-2.1112
273	R	A	-1.3042
274	S	A	-0.8346
275	P	A	-0.9398
276	A	A	-0.5516
277	A	A	0.0000
278	T	A	-1.0737
279	K	A	-1.7483
280	V	A	-0.2073
281	L	A	-0.6388
282	K	A	-1.6322
283	C	A	-0.1850
284	I	A	0.5267
285	T	A	0.3176
286	R	A	0.5465
287	T	A	1.1446
288	L	A	1.3440
289	I	A	1.6994
290	S	A	0.0000
291	I	A	2.4908
292	L	A	2.0795
293	T	A	1.7270
294	G	A	0.0000
295	A	A	2.1670
296	F	A	2.5864
297	F	A	2.3839
298	W	A	2.2004
299	L	A	1.7819
300	V	A	2.0749
301	K	A	0.0000
302	T	A	1.2654
303	L	A	2.1202
304	L	A	2.6727
305	L	A	1.6559
306	K	A	1.1526
307	I	A	1.8659
308	L	A	2.1701
309	A	A	0.8356
310	A	A	0.1227
311	N	A	-0.6498
312	F	A	0.1405
313	N	A	-0.9341
314	V	A	-2.1290
315	N	A	-2.5734
316	N	A	-2.3164
317	F	A	0.0000
318	F	A	0.0000
319	D	A	-3.4306
320	R	A	-2.7164
321	I	A	0.0000
322	Q	A	-2.3588
323	D	A	-2.5665
324	S	A	0.0000
325	V	A	0.0000
326	F	A	0.0000
327	H	A	-0.5472
328	Q	A	0.0000
329	Y	A	0.0000
330	V	A	0.0000
331	L	A	0.0000
332	Q	A	0.0000
333	T	A	0.4593
334	L	A	0.0000
335	S	A	-0.1061
336	G	A	0.7834
337	L	A	1.4975
338	P	A	0.5629
339	L	A	0.7414
340	M	A	-0.9096
341	E	A	-1.6897
342	E	A	-2.3075
343	A	A	-2.6499
344	E	A	-3.7172
345	R	A	-2.8590
346	V	A	-1.1954
347	G	A	-2.4787
348	R	A	-3.5247
349	E	A	-3.1022
350	P	A	-1.9929
351	S	A	-1.0045
352	T	A	-1.1741
353	G	A	-0.7403
354	H	A	-1.0939
355	L	A	0.0000
356	S	A	-0.8176
357	F	A	0.0000
358	A	A	-0.8686
359	T	A	0.0000
360	V	A	1.0593
361	V	A	1.1150
362	K	A	-1.2303
363	K	A	-1.8552
364	G	A	-1.0735
365	T	A	-0.1077
366	V	A	0.5817
367	K	A	-1.1193
368	E	A	-1.3928
369	K	A	-2.4310
370	K	A	-1.4417
371	V	A	-0.1034
372	I	A	0.0000
373	D	A	-1.3134
374	M	A	0.0000
375	G	A	-2.0518
376	K	A	-2.7624
377	V	A	0.0000
378	H	A	-2.4206
379	K	A	-2.9363
380	M	A	-3.1898
381	K	A	-4.2105
382	R	A	-4.3556
383	E	A	-3.9474
384	K	A	-3.4768
385	V	A	0.0000
386	S	A	-1.5971
387	A	A	-0.7817
388	W	A	-0.1229
389	T	A	-0.5017
390	M	A	0.0000
391	R	A	-1.4753
392	V	A	-0.6520
393	L	A	0.0000
394	M	A	-0.7981
395	E	A	-0.8334
396	A	A	0.0000
397	V	A	0.0000
398	R	A	-1.3857
399	T	A	-0.0025
400	S	A	0.0000
401	G	A	-1.2051
402	L	A	0.0000
403	S	A	0.0000
404	T	A	0.0000
405	I	A	-0.2277
406	S	A	-0.5912
407	D	A	-2.1191
408	T	A	-0.6838
409	L	A	-0.2931
410	D	A	-2.4248
411	E	A	-2.7496
412	T	A	-1.0336
413	A	A	-0.4974
414	Y	A	0.1520
415	G	A	-1.2576
416	E	A	-2.7017
417	G	A	-3.1745
418	K	A	-3.6611
419	E	A	-4.3009
420	Q	A	-3.2278
421	A	A	-2.4235
422	D	A	-2.4204
423	R	A	-2.8368
424	E	A	-2.3298
425	I	A	0.0000
426	T	A	-0.9732
427	S	A	-0.6039
428	E	A	-0.3813
429	M	A	0.5886
430	E	A	-0.9932
431	A	A	0.0000
432	L	A	0.2569
433	A	A	0.0276
434	A	A	0.0000
435	A	A	0.0000
436	Y	A	-0.9439
437	H	A	-1.5912
438	V	A	0.0000
439	F	A	0.0000
440	R	A	-2.4723
441	N	A	-1.9113
442	V	A	0.0000
443	A	A	0.0000
444	Q	A	-0.3545
445	P	A	0.2061
446	F	A	1.7935
447	F	A	0.9867
448	N	A	-1.0365
449	Y	A	-0.9086
450	I	A	0.0000
451	E	A	-1.6166
452	E	A	-2.4380
453	E	A	-2.4453
454	D	A	0.0000
455	L	A	0.0000
456	L	A	-1.1426
457	R	A	-1.1702
458	F	A	0.0000
459	M	A	0.0000
460	I	A	-1.2210
461	K	A	-3.0634
462	E	A	-2.9379
463	E	A	0.0000
464	V	A	0.0000
465	D	A	-2.4667
466	L	A	-0.7984
467	V	A	0.0000
468	F	A	-1.0327
469	P	A	-0.8093
470	L	A	-0.2337
471	F	A	0.0000
472	D	A	-2.6544
473	G	A	-2.0306
474	A	A	0.0000
475	A	A	-1.7851
476	E	A	-2.4748
477	T	A	-1.8284
478	G	A	-1.7103
479	R	A	-2.3382
480	I	A	0.0000
481	T	A	-1.7409
482	R	A	-2.2752
483	K	A	-2.7768
484	A	A	-2.1980
485	F	A	0.0000
486	T	A	-1.5091
487	E	A	-2.5984
488	W	A	0.0000
489	V	A	0.0000
490	V	A	-1.0589
491	K	A	-2.1257
492	V	A	0.0000
493	Y	A	0.0000
494	T	A	-0.3973
495	S	A	-1.0060
496	R	A	0.0000
497	R	A	-0.9297
498	A	A	-0.5578
499	L	A	0.0000
500	A	A	-1.2145
501	H	A	-1.5681
502	S	A	-1.2638
503	L	A	0.0000
504	N	A	-2.4327
505	D	A	-2.3082
506	T	A	-1.8867
507	K	A	-2.8964
508	T	A	-2.2571
509	A	A	-1.7813
510	V	A	-1.4631
511	K	A	-2.7774
512	Q	A	-2.1109
513	L	A	-0.5998
514	N	A	-1.2398
515	K	A	-1.3256
516	L	A	1.0856
517	V	A	1.5981
518	T	A	1.3300
519	A	A	2.1751
520	I	A	3.5330
521	L	A	0.0000
522	M	A	3.4132
523	V	A	3.9904
524	V	A	3.2527
525	T	A	3.0986
526	V	A	3.1625
527	V	A	2.7102
528	I	A	2.4281
529	W	A	2.4609
530	L	A	1.8650
531	L	A	1.7274
532	L	A	1.2801
533	L	A	0.5836
534	E	A	-0.3118
535	V	A	1.2371
536	A	A	0.0000
537	T	A	0.2245
538	T	A	0.3792
539	K	A	0.1313
540	V	A	1.7515
541	L	A	2.3130
542	L	A	2.6347
543	F	A	2.8675
544	F	A	2.3596
545	S	A	2.2586
546	T	A	2.0839
547	Q	A	1.7767
548	L	A	3.3183
549	V	A	3.4430
550	A	A	2.8513
551	L	A	3.5889
552	A	A	3.4636
553	F	A	4.0706
554	I	A	4.2468
555	I	A	2.9433
556	G	A	1.6026
557	S	A	0.4576
558	T	A	0.5206
559	C	A	0.6190
560	K	A	-1.0261
561	N	A	-0.5252
562	L	A	1.3208
563	F	A	1.9496
564	E	A	0.9132
565	S	A	0.0000
566	I	A	2.7809
567	V	A	2.7887
568	F	A	0.0000
569	V	A	0.0000
570	F	A	3.4695
571	V	A	3.3804
572	M	A	2.4123
573	H	A	1.2962
574	P	A	0.1290
575	Y	A	0.0000
576	D	A	-0.2040
577	V	A	0.8781
578	G	A	0.4345
579	D	A	0.0000
580	R	A	-0.1019
581	C	A	0.0000
582	V	A	0.0151
583	V	A	0.0000
584	D	A	-1.7456
585	G	A	-0.7937
586	V	A	0.3913
587	A	A	0.4073
588	M	A	0.0000
589	L	A	0.0851
590	V	A	0.0000
591	E	A	-0.8047
592	E	A	-1.0524
593	M	A	0.0060
594	N	A	0.0823
595	L	A	2.1072
596	L	A	2.1251
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603	L	A	0.0152
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610	Y	A	0.9919
611	P	A	0.8402
612	N	A	0.0000
613	A	A	0.4251
614	V	A	0.6416
615	L	A	0.0000
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617	T	A	-0.0578
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619	P	A	-0.6967
620	I	A	-0.2760
621	S	A	-0.3749
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630	G	A	-0.9703
631	E	A	0.0000
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633	V	A	-0.7246
634	E	A	-1.6644
635	F	A	-0.8910
636	S	A	-0.6280
637	I	A	0.0000
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639	F	A	1.1787
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643	V	A	1.3956
644	S	A	0.0608
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662	Q	A	-1.8033
663	H	A	-1.5548
664	W	A	0.0000
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668	H	A	0.4235
669	S	A	0.3017
670	V	A	0.0000
671	V	A	0.2514
672	V	A	0.2123
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679	N	A	0.0000
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689	H	A	0.0000
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691	I	A	-0.6518
692	T	A	-0.8335
693	F	A	0.0000
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696	N	A	-2.0964
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700	N	A	-1.8006
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703	R	A	-1.5492
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715	E	A	-4.1984
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718	H	A	-2.6611
719	I	A	0.0000
720	D	A	-1.6112
721	Y	A	0.8531
722	T	A	1.3138
723	L	A	2.2760
724	L	A	1.6524
725	P	A	0.0873
726	Q	A	-1.1729
727	D	A	-1.4415
728	I	A	0.5979
729	N	A	-0.3882
730	L	A	0.5578
731	T	A	-0.9007
732	K	A	-2.6791
733	K	A	-2.9581
734	N	A	-2.6097