Project name: 93c4ddc5b360eb8

Chain sequence(s)	A: IKVENADAQFYVCPPPTGATVVQFEQPRRCPTRPEGQNYTEGIAVVFKENIAPYKFKATMYYKDVTVSQVWFGHRYSQFMGIFEDRAPVPFEEVIDKINAKGVCRSTAKYVRNNMETTAFHRDDHETDMELKPAKVATRTSRGWHTTDLKYNPSRVEAFHRYGTTVNCIVEEVDARSVYPYDEFVLATGDFVYMSPFYGYREGSHTEHTSYAADRFKQVDGFYARDLTTKARATSPTTRNLLTTPKFTVAWDWVPKRPAVCTMTKWQEVDEMLRAEYGGSFRFSSDAISTTFTTNLTQYSLSRVDLGDCIGRDAREAIDRMFARKYNATHIKVGQPQYYLATGGFLIAYQPLLSNTLAELYVREYMREQDRKPRNATPAPLREAPSANASVERIKTTSSIEFARLQFTYNHIQRHVNDMLGRIAVAWCELQNHELTLWNEARKLNPNAIASATVGRRVSARMLGDVMAVSTCVPVAPDNVIVQNSMRVSSRPGTCYSRPLVSFRYEDQGPLIEGQLGENNELRLTRDALEPCTVGHRRYFIFGGGYVYFEEYAYSHQLSRADVTTVSTFIDLNITMLEDHEFVPLEVYTRHEIKDSGLLDYTEVQRRNQLHDLRFADIDTVI; C: IKVENADAQFYVCPPPTGATVVQFEQPRRCPTRPEGQNYTEGIAVVFKENIAPYKFKATMYYKDVTVSQVWFGHRYSQFMGIFEDRAPVPFEEVIDKINAKGVCRSTAKYVRNNMETTAFHRDDHETDMELKPAKVATRTSRGWHTTDLKYNPSRVEAFHRYGTTVNCIVEEVDARSVYPYDEFVLATGDFVYMSPFYGYREGSHTEHTSYAADRFKQVDGFYARDLTTKARATSPTTRNLLTTPKFTVAWDWVPKRPAVCTMTKWQEVDEMLRAEYGGSFRFSSDAISTTFTTNLTQYSLSRVDLGDCIGRDAREAIDRMFARKYNATHIKVGQPQYYLATGGFLIAYQPLLSNTLAELYVREYMREQDRKPRNATPAPLREAPSANASVERIKTTSSIEFARLQFTYNHIQRHVNDMLGRIAVAWCELQNHELTLWNEARKLNPNAIASATVGRRVSARMLGDVMAVSTCVPVAPDNVIVQNSMRVSSRPGTCYSRPLVSFRYEDQGPLIEGQLGENNELRLTRDALEPCTVGHRRYFIFGGGYVYFEEYAYSHQLSRADVTTVSTFIDLNITMLEDHEFVPLEVYTRHEIKDSGLLDYTEVQRRNQLHDLRFADIDTVI; B: IKVENADAQFYVCPPPTGATVVQFEQPRRCPTRPEGQNYTEGIAVVFKENIAPYKFKATMYYKDVTVSQVWFGHRYSQFMGIFEDRAPVPFEEVIDKINAKGVCRSTAKYVRNNMETTAFHRDDHETDMELKPAKVATRTSRGWHTTDLKYNPSRVEAFHRYGTTVNCIVEEVDARSVYPYDEFVLATGDFVYMSPFYGYREGSHTEHTSYAADRFKQVDGFYARDLTTKARATSPTTRNLLTTPKFTVAWDWVPKRPAVCTMTKWQEVDEMLRAEYGGSFRFSSDAISTTFTTNLTQYSLSRVDLGDCIGRDAREAIDRMFARKYNATHIKVGQPQYYLATGGFLIAYQPLLSNTLAELYVREYMREQDRKPRNATPAPLREAPSANASVERIKTTSSIEFARLQFTYNHIQRHVNDMLGRIAVAWCELQNHELTLWNEARKLNPNAIASATVGRRVSARMLGDVMAVSTCVPVAPDNVIVQNSMRVSSRPGTCYSRPLVSFRYEDQGPLIEGQLGENNELRLTRDALEPCTVGHRRYFIFGGGYVYFEEYAYSHQLSRADVTTVSTFIDLNITMLEDHEFVPLEVYTRHEIKDSGLLDYTEVQRRNQLHDLRFADIDTVI
Selected Chain(s)	A,B,C
Distance of aggregation	10 Å
FoldX usage	Yes
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 all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:24:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:24:52)

• Minimal score value: -4.6227
• Maximal score value: 3.0537
• Average score: -0.5079
• Total score value: -947.6635

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
9	I	A	0.9288
10	K	A	-1.2550
11	V	A	0.0000
12	E	A	-2.4106
13	N	A	0.0000
14	A	A	-1.7132
15	D	A	-2.2409
16	A	A	-1.5036
17	Q	A	-1.4311
18	F	A	0.0000
19	Y	A	-0.2230
20	V	A	0.0000
21	C	A	0.0000
22	P	A	0.1146
23	P	A	-0.1867
24	P	A	0.0000
25	T	A	-0.1894
26	G	A	0.0000
27	A	A	0.6152
28	T	A	0.0000
29	V	A	1.6457
30	V	A	1.5449
31	Q	A	0.0000
32	F	A	0.3613
33	E	A	-0.1832
34	Q	A	0.0000
35	P	A	-1.2578
36	R	A	-1.7293
37	R	A	-2.5328
38	C	A	-1.3263
39	P	A	-0.9824
40	T	A	-1.1099
41	R	A	-1.7055
42	P	A	-1.9099
43	E	A	-2.3317
44	G	A	-1.5797
45	Q	A	-1.1878
46	N	A	-0.7521
47	Y	A	0.0000
48	T	A	-0.3702
49	E	A	-0.7527
50	G	A	0.0000
51	I	A	0.0000
52	A	A	0.0000
53	V	A	0.0000
54	V	A	0.0000
55	F	A	0.0000
56	K	A	-0.5154
57	E	A	-0.7168
58	N	A	-0.0563
59	I	A	0.5137
60	A	A	-0.0194
61	P	A	-0.0748
62	Y	A	-0.7473
63	K	A	-1.9240
64	F	A	0.0000
65	K	A	-1.7463
66	A	A	0.0000
67	T	A	0.0000
68	M	A	0.0000
69	Y	A	0.0000
70	Y	A	0.0000
71	K	A	0.0000
72	D	A	0.0000
73	V	A	0.0000
74	T	A	0.0000
75	V	A	0.9914
76	S	A	0.0000
77	Q	A	1.1944
78	V	A	0.0000
79	W	A	0.6841
80	F	A	0.0000
81	G	A	-0.5537
82	H	A	-1.9468
83	R	A	-2.0262
84	Y	A	-0.2443
85	S	A	-0.3188
86	Q	A	1.0088
87	F	A	1.1821
88	M	A	1.3988
89	G	A	0.0000
90	I	A	2.0526
91	F	A	2.0593
92	E	A	0.0323
93	D	A	-1.7122
94	R	A	0.0000
95	A	A	0.0000
96	P	A	0.0000
97	V	A	0.0000
98	P	A	-0.0354
99	F	A	-0.1005
100	E	A	-1.4212
101	E	A	0.0000
102	V	A	0.0000
103	I	A	-0.6440
104	D	A	-2.1042
105	K	A	-1.9762
106	I	A	0.0000
107	N	A	-1.2610
108	A	A	-1.4136
109	K	A	-2.3527
110	G	A	0.0000
111	V	A	-1.7440
112	C	A	0.0000
113	R	A	0.0000
114	S	A	0.0000
115	T	A	0.0000
116	A	A	0.0000
117	K	A	-0.9042
118	Y	A	-0.7929
119	V	A	-0.7033
120	R	A	-2.6251
121	N	A	-2.3628
122	N	A	-1.9234
123	M	A	-0.9640
124	E	A	-1.7828
125	T	A	-1.0831
126	T	A	-0.1814
127	A	A	-0.3539
128	F	A	-0.7713
129	H	A	-1.9158
130	R	A	-3.0213
131	D	A	-2.5209
132	D	A	-3.2886
133	H	A	-2.6321
134	E	A	-2.0949
135	T	A	-1.7902
136	D	A	-2.2828
137	M	A	-1.5986
138	E	A	-2.2190
139	L	A	0.0000
140	K	A	-2.1811
141	P	A	-1.1565
142	A	A	0.0000
143	K	A	-0.3715
144	V	A	1.2355
145	A	A	0.0000
146	T	A	0.4063
147	R	A	0.0000
148	T	A	-0.1570
149	S	A	-0.7051
150	R	A	-0.6668
151	G	A	0.0000
152	W	A	0.0000
153	H	A	0.0000
154	T	A	-1.3947
155	T	A	-1.4265
156	D	A	-2.0084
157	L	A	-1.3713
158	K	A	-1.8518
159	Y	A	-1.1777
160	N	A	-1.8659
161	P	A	0.0000
162	S	A	-1.3963
163	R	A	-1.6342
164	V	A	0.2175
165	E	A	-1.2665
166	A	A	-0.0176
167	F	A	1.4222
168	H	A	0.7524
169	R	A	0.2096
170	Y	A	1.2138
171	G	A	0.0000
172	T	A	-0.4483
173	T	A	0.0000
174	V	A	0.0000
175	N	A	-0.2644
176	C	A	0.0000
177	I	A	0.0000
178	V	A	0.0000
179	E	A	0.0000
180	E	A	-0.8932
181	V	A	0.0000
182	D	A	-1.7894
183	A	A	0.0000
184	R	A	0.0000
185	S	A	0.0000
186	V	A	0.2876
187	Y	A	0.0551
188	P	A	-0.2474
189	Y	A	0.0000
190	D	A	-1.0640
191	E	A	-0.1281
192	F	A	0.0000
193	V	A	0.0000
194	L	A	0.0000
195	A	A	0.0000
196	T	A	0.0000
197	G	A	0.0000
198	D	A	-0.2023
199	F	A	0.6559
200	V	A	0.0000
201	Y	A	0.9870
202	M	A	0.0000
203	S	A	0.0000
204	P	A	0.0000
205	F	A	0.0000
206	Y	A	0.0000
207	G	A	0.0000
208	Y	A	-0.4004
209	R	A	-1.5547
210	E	A	-2.3193
211	G	A	-1.6619
212	S	A	0.0000
213	H	A	-0.9217
214	T	A	-0.8189
215	E	A	-1.1270
216	H	A	-0.8556
217	T	A	-0.3301
218	S	A	0.0277
219	Y	A	0.1488
220	A	A	-0.4058
221	A	A	-0.8505
222	D	A	-1.8817
223	R	A	-1.0796
224	F	A	0.0000
225	K	A	-0.5016
226	Q	A	0.0000
227	V	A	-0.2017
228	D	A	-1.4075
229	G	A	-0.8213
230	F	A	0.0000
231	Y	A	0.2269
232	A	A	-0.3138
233	R	A	-0.9040
234	D	A	-1.0203
235	L	A	0.0000
236	T	A	-0.7245
237	T	A	-0.5706
238	K	A	-1.3220
239	A	A	-1.1051
240	R	A	-1.3974
241	A	A	-0.6968
242	T	A	-0.3392
243	S	A	-0.2846
244	P	A	-0.3833
245	T	A	-0.2599
246	T	A	-0.5799
247	R	A	0.0000
248	N	A	0.0000
249	L	A	0.0000
250	L	A	0.0000
251	T	A	-0.5401
252	T	A	0.0000
253	P	A	-1.0281
254	K	A	-1.4883
255	F	A	0.0000
256	T	A	0.0000
257	V	A	0.0000
258	A	A	0.0000
259	W	A	0.0000
260	D	A	-0.7465
261	W	A	-0.1886
262	V	A	-0.3663
263	P	A	-1.2485
264	K	A	-1.8701
265	R	A	-1.9368
266	P	A	-0.8141
267	A	A	0.0970
268	V	A	1.4425
269	C	A	0.9331
270	T	A	0.0000
271	M	A	-0.1794
272	T	A	-0.4470
273	K	A	-0.9034
274	W	A	0.0000
275	Q	A	-0.6798
276	E	A	-1.3987
277	V	A	0.0000
278	D	A	0.0000
279	E	A	-1.1926
280	M	A	0.0000
281	L	A	0.0000
282	R	A	0.0000
283	A	A	0.0000
284	E	A	-0.4766
285	Y	A	-0.1057
286	G	A	-0.4043
287	G	A	-0.7110
288	S	A	-0.6242
289	F	A	0.0000
290	R	A	-0.4719
291	F	A	0.0000
292	S	A	-0.1723
293	S	A	0.0000
294	D	A	-0.0338
295	A	A	-0.0284
296	I	A	0.7099
297	S	A	0.2952
298	T	A	-0.0510
299	T	A	-0.2980
300	F	A	0.0333
301	T	A	-0.2840
302	T	A	0.0000
303	N	A	-1.3999
304	L	A	-1.1997
305	T	A	-1.3018
306	Q	A	-0.7466
307	Y	A	-0.0876
308	S	A	-0.1880
309	L	A	-0.1260
310	S	A	-0.6754
311	R	A	-1.6962
312	V	A	-1.1617
313	D	A	-1.0743
314	L	A	0.4543
315	G	A	0.0000
316	D	A	-1.9474
317	C	A	-1.3116
318	I	A	0.0000
319	G	A	-2.2706
320	R	A	-3.4821
321	D	A	-2.7935
322	A	A	0.0000
323	R	A	-3.4070
324	E	A	-2.7416
325	A	A	0.0000
326	I	A	-1.9195
327	D	A	-2.5445
328	R	A	-2.8955
329	M	A	-1.8781
330	F	A	-1.3840
331	A	A	-1.7289
332	R	A	-2.1795
333	K	A	-1.9020
334	Y	A	-1.3784
335	N	A	-1.6177
336	A	A	-0.7452
337	T	A	-0.7088
338	H	A	-0.7535
339	I	A	-0.2508
340	K	A	-0.9678
341	V	A	0.0000
342	G	A	0.0000
343	Q	A	-1.4276
344	P	A	-1.0545
345	Q	A	0.0000
346	Y	A	0.0000
347	Y	A	0.0000
348	L	A	0.4235
349	A	A	0.0908
350	T	A	-0.4614
351	G	A	-0.9452
352	G	A	-0.5467
353	F	A	-0.1274
354	L	A	0.0000
355	I	A	0.0000
356	A	A	0.0000
357	Y	A	0.0000
358	Q	A	0.0000
359	P	A	0.0000
360	L	A	0.0000
361	L	A	0.0000
362	S	A	-0.6156
363	N	A	-0.8740
364	T	A	-0.5625
365	L	A	-0.3226
366	A	A	-0.7168
367	E	A	-1.4916
368	L	A	0.0000
369	Y	A	1.1378
370	V	A	1.8920
371	R	A	0.1527
372	E	A	0.2243
373	Y	A	0.7862
374	M	A	0.5089
375	R	A	-0.5455
376	E	A	0.0000
377	Q	A	-0.4756
378	D	A	0.0000
379	R	A	-1.0698
380	K	A	-1.2914
381	P	A	-1.7069
382	R	A	-2.7277
383	N	A	-2.2735
384	A	A	-1.1941
385	T	A	-0.8150
386	P	A	-0.7171
387	A	A	-0.7740
388	P	A	-0.8301
389	L	A	-1.1523
390	R	A	-2.5083
391	E	A	-2.5155
392	A	A	-1.3826
393	P	A	-1.1529
394	S	A	-0.6643
395	A	A	-0.7911
396	N	A	-1.2551
397	A	A	-0.3693
398	S	A	0.2284
399	V	A	0.9816
400	E	A	-0.7508
401	R	A	-1.4374
402	I	A	0.0294
403	K	A	-1.4781
404	T	A	-0.7680
405	T	A	-0.5327
406	S	A	-0.3530
407	S	A	-0.8434
408	I	A	-1.0235
409	E	A	-2.0267
410	F	A	-0.9617
411	A	A	0.0000
412	R	A	-1.8531
413	L	A	-0.9870
414	Q	A	0.0000
415	F	A	-0.2743
416	T	A	-0.3800
417	Y	A	0.0000
418	N	A	-0.8474
419	H	A	-1.2129
420	I	A	-0.5690
421	Q	A	-1.2610
422	R	A	-2.3608
423	H	A	-1.6309
424	V	A	-0.7023
425	N	A	0.0000
426	D	A	-1.5223
427	M	A	-0.5292
428	L	A	-0.1130
429	G	A	0.0000
430	R	A	-0.5282
431	I	A	0.4474
432	A	A	0.0000
433	V	A	-0.1896
434	A	A	0.3717
435	W	A	1.0026
436	C	A	0.0000
437	E	A	-1.1011
438	L	A	0.6399
439	Q	A	0.0000
440	N	A	-0.9928
441	H	A	-0.6838
442	E	A	-0.8585
443	L	A	0.0000
444	T	A	0.0000
445	L	A	-0.3292
446	W	A	-0.0646
447	N	A	-0.1564
448	E	A	-0.4541
449	A	A	0.0000
450	R	A	0.0000
451	K	A	-0.1944
452	L	A	-0.1340
453	N	A	-0.2875
454	P	A	0.0000
455	N	A	0.0000
456	A	A	-0.1710
457	I	A	0.1699
458	A	A	0.0000
459	S	A	-0.2245
460	A	A	-0.5986
461	T	A	0.0374
462	V	A	-0.0399
463	G	A	-0.8717
464	R	A	-0.6206
465	R	A	-0.5638
466	V	A	0.0000
467	S	A	0.0000
468	A	A	0.0000
469	R	A	-0.1603
470	M	A	0.0000
471	L	A	0.0000
472	G	A	-0.1548
473	D	A	0.0000
474	V	A	0.0000
475	M	A	0.3860
476	A	A	0.0000
477	V	A	0.5395
478	S	A	0.0000
479	T	A	0.0173
480	C	A	0.0766
481	V	A	0.1581
482	P	A	-0.3934
483	V	A	0.0000
484	A	A	-0.7860
485	P	A	-1.6641
486	D	A	-2.0688
487	N	A	-1.5775
488	V	A	0.0000
489	I	A	0.1295
490	V	A	-0.0755
491	Q	A	-0.6760
492	N	A	-1.4975
493	S	A	-1.1189
494	M	A	0.0000
495	R	A	-1.4849
496	V	A	-0.8145
497	S	A	-0.8683
498	S	A	-0.8160
499	R	A	-1.0258
500	P	A	-1.0492
501	G	A	-0.9111
502	T	A	0.0000
503	C	A	0.0000
504	Y	A	-0.4927
505	S	A	-0.3858
506	R	A	0.0000
507	P	A	0.0000
508	L	A	0.0000
509	V	A	0.0000
510	S	A	-0.3489
511	F	A	0.0000
512	R	A	-0.9176
513	Y	A	-0.9592
514	E	A	-2.3318
515	D	A	-2.9042
516	Q	A	-2.2964
517	G	A	-1.2896
518	P	A	-0.3082
519	L	A	0.4129
520	I	A	0.2045
521	E	A	-1.0444
522	G	A	0.0000
523	Q	A	0.0000
524	L	A	0.0000
525	G	A	0.0000
526	E	A	-0.7059
527	N	A	-0.8670
528	N	A	0.0000
529	E	A	0.0000
530	L	A	0.0000
531	R	A	0.0000
532	L	A	-0.0440
533	T	A	0.0000
534	R	A	-1.1390
535	D	A	-1.3315
536	A	A	0.0000
537	L	A	-0.5032
538	E	A	-0.6299
539	P	A	-0.5024
540	C	A	-0.4033
541	T	A	0.0000
542	V	A	-0.0936
543	G	A	-0.3539
544	H	A	0.0000
545	R	A	-0.6250
546	R	A	-0.5010
547	Y	A	0.0000
548	F	A	0.0000
549	I	A	0.0000
550	F	A	0.0000
551	G	A	0.0000
552	G	A	0.0000
553	G	A	0.0000
554	Y	A	0.0000
555	V	A	0.0000
556	Y	A	-0.1319
557	F	A	0.0000
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