Project name: 0605_50a_5

Chain sequence(s)	A: LDEGIMVVYKRNIVAHTFKVRVYQKVLTFRRSYAYIHTTYLLGSNTEYVAPPMWEIHHINSHSQCYSSYSRVIAGTVFVAYHRDSYENKTMQLMPDDYSNTHSTRYVTVKDQWHSRGSTWLYRETCNLNCMVTITTARSKYPYHFFATSTGDVVDISPFYNGTNRNASYFGENADKFFIFPNYTIVSDFGRPNSALETHRLVAFLERADSVISWDIQDEKNVTCQLTFWEASERTIRSEAEDSYHFSSAKMTATFLSKKQEVNMSDSALDCVRDEAINKLQQIFNTSYNQTYEKYGNVSVFETTGGLVVFWQGIKQKSLVELERLANRSSLNLTHNTTQTSTDGNNATHLSNMESVHNLVYAQLQFTYDTLRGYINRLEEIMREFNSYKQRVKYVEDKVVDPLPPYLIKRMKQIEDKIEEIESKQKKIENEIARIKKIKGGGSGGGSEKAAKAEEAARKMEEELEKEKIVAGITADSVEEALEKAAAVFAGGVKIIAISARVPEYELVIELLQPLKKKGAIIGAASITSVEEAEKAIKAGAEFITSPYLDEEIIEYYKAKGIPYIPGVATPTEVKKAMDLGLKILRLYPYSVLGPEFIKAMKTPFPDVKFIPAGGVNLDNIGEVFEAGALAVVVGSALVSGTPEEVKEKAKKFVEKMRGGSHHHHHHHH; C: LDEGIMVVYKRNIVAHTFKVRVYQKVLTFRRSYAYIHTTYLLGSNTEYVAPPMWEIHHINSHSQCYSSYSRVIAGTVFVAYHRDSYENKTMQLMPDDYSNTHSTRYVTVKDQWHSRGSTWLYRETCNLNCMVTITTARSKYPYHFFATSTGDVVDISPFYNGTNRNASYFGENADKFFIFPNYTIVSDFGRPNSALETHRLVAFLERADSVISWDIQDEKNVTCQLTFWEASERTIRSEAEDSYHFSSAKMTATFLSKKQEVNMSDSALDCVRDEAINKLQQIFNTSYNQTYEKYGNVSVFETTGGLVVFWQGIKQKSLVELERLANRSSLNLTHNTTQTSTDGNNATHLSNMESVHNLVYAQLQFTYDTLRGYINRLEEIMREFNSYKQRVKYVEDKVVDPLPPYLIKRMKQIEDKIEEIESKQKKIENEIARIKKIKGGGSGGGSEKAAKAEEAARKMEEELEKEKIVAGITADSVEEALEKAAAVFAGGVKIIAISARVPEYELVIELLQPLKKKGAIIGAASITSVEEAEKAIKAGAEFITSPYLDEEIIEYYKAKGIPYIPGVATPTEVKKAMDLGLKILRLYPYSVLGPEFIKAMKTPFPDVKFIPAGGVNLDNIGEVFEAGALAVVVGSALVSGTPEEVKEKAKKFVEKMRGGSHHHHHHHH; B: LDEGIMVVYKRNIVAHTFKVRVYQKVLTFRRSYAYIHTTYLLGSNTEYVAPPMWEIHHINSHSQCYSSYSRVIAGTVFVAYHRDSYENKTMQLMPDDYSNTHSTRYVTVKDQWHSRGSTWLYRETCNLNCMVTITTARSKYPYHFFATSTGDVVDISPFYNGTNRNASYFGENADKFFIFPNYTIVSDFGRPNSALETHRLVAFLERADSVISWDIQDEKNVTCQLTFWEASERTIRSEAEDSYHFSSAKMTATFLSKKQEVNMSDSALDCVRDEAINKLQQIFNTSYNQTYEKYGNVSVFETTGGLVVFWQGIKQKSLVELERLANRSSLNLTHNTTQTSTDGNNATHLSNMESVHNLVYAQLQFTYDTLRGYINRLEEIMREFNSYKQRVKYVEDKVVDPLPPYLIKRMKQIEDKIEEIESKQKKIENEIARIKKIKGGGSGGGSEKAAKAEEAARKMEEELEKEKIVAGITADSVEEALEKAAAVFAGGVKIIAISARVPEYELVIELLQPLKKKGAIIGAASITSVEEAEKAIKAGAEFITSPYLDEEIIEYYKAKGIPYIPGVATPTEVKKAMDLGLKILRLYPYSVLGPEFIKAMKTPFPDVKFIPAGGVNLDNIGEVFEAGALAVVVGSALVSGTPEEVKEKAKKFVEKMRGGSHHHHHHHH
Selected Chain(s)	A,B,C
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[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 minimalization                                        (00:00:03)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (01:05:26)
[INFO]       Main:     Simulation completed successfully.                                          (01:06:26)

• Minimal score value: -4.8655
• Maximal score value: 2.1091
• Average score: -0.9952
• Total score value: -1997.2927

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	L	A	0.9081
2	D	A	-0.0432
3	E	A	-0.4794
4	G	A	0.0000
5	I	A	0.0000
6	M	A	0.0000
7	V	A	0.0000
8	V	A	0.0000
9	Y	A	0.0000
10	K	A	-0.9718
11	R	A	-0.6482
12	N	A	0.5991
13	I	A	1.9964
14	V	A	2.1091
15	A	A	0.2483
16	H	A	-0.2574
17	T	A	-0.9888
18	F	A	-1.2967
19	K	A	-1.9523
20	V	A	0.0000
21	R	A	-0.6292
22	V	A	0.0000
23	Y	A	0.0000
24	Q	A	-0.2304
25	K	A	0.0000
26	V	A	0.2051
27	L	A	0.0000
28	T	A	-0.0708
29	F	A	0.0000
30	R	A	0.0000
31	R	A	0.0000
32	S	A	0.0000
33	Y	A	0.7955
34	A	A	0.0000
35	Y	A	1.4094
36	I	A	1.1483
37	H	A	-0.2468
38	T	A	0.3711
39	T	A	0.0000
40	Y	A	0.6574
41	L	A	0.0000
42	L	A	0.0000
43	G	A	0.0000
44	S	A	-0.2056
45	N	A	0.0000
46	T	A	-0.0127
47	E	A	-0.0747
48	Y	A	0.4031
49	V	A	0.0000
50	A	A	-0.3908
51	P	A	0.0000
52	P	A	0.0875
53	M	A	0.5745
54	W	A	1.0934
55	E	A	0.0000
56	I	A	0.0000
57	H	A	-0.1002
58	H	A	-0.3122
59	I	A	0.0000
60	N	A	0.0000
61	S	A	-0.8026
62	H	A	-1.5867
63	S	A	0.0000
64	Q	A	-0.8839
65	C	A	0.0000
66	Y	A	-0.9359
67	S	A	0.0000
68	S	A	-1.1703
69	Y	A	0.0000
70	S	A	0.2362
71	R	A	0.3356
72	V	A	1.9156
73	I	A	0.0000
74	A	A	-0.0030
75	G	A	0.3689
76	T	A	0.9666
77	V	A	2.0922
78	F	A	0.0000
79	V	A	0.7651
80	A	A	0.0000
81	Y	A	-1.1935
82	H	A	-1.7069
83	R	A	-2.3676
84	D	A	-1.7062
85	S	A	-1.7842
86	Y	A	-1.1942
87	E	A	-2.9172
88	N	A	-2.7589
89	K	A	-2.7274
90	T	A	-1.4540
91	M	A	-0.5805
92	Q	A	-0.8067
93	L	A	0.0000
94	M	A	-0.8165
95	P	A	-1.2735
96	D	A	-1.3674
97	D	A	-1.8390
98	Y	A	-0.3196
99	S	A	-1.0179
100	N	A	-1.5524
101	T	A	-1.1370
102	H	A	-1.4096
103	S	A	-1.1449
104	T	A	-0.6996
105	R	A	-0.9724
106	Y	A	-0.8552
107	V	A	0.0000
108	T	A	0.0000
109	V	A	-1.2230
110	K	A	-2.8687
111	D	A	-2.7927
112	Q	A	-1.9010
113	W	A	-1.1795
114	H	A	0.0000
115	S	A	-0.6993
116	R	A	-0.4400
117	G	A	-0.1559
118	S	A	0.3464
119	T	A	0.9984
120	W	A	1.9948
121	L	A	1.4354
122	Y	A	0.6501
123	R	A	-0.3475
124	E	A	0.0000
125	T	A	0.0000
126	C	A	0.0000
127	N	A	0.0000
128	L	A	0.0000
129	N	A	-0.5276
130	C	A	0.0000
131	M	A	0.0000
132	V	A	0.0000
133	T	A	-0.2997
134	I	A	-0.5074
135	T	A	0.0000
136	T	A	-1.2866
137	A	A	0.0000
138	R	A	-2.0382
139	S	A	0.0000
140	K	A	-1.1185
141	Y	A	0.2046
142	P	A	-0.2489
143	Y	A	0.0000
144	H	A	-0.3312
145	F	A	0.1529
146	F	A	0.0000
147	A	A	-0.4287
148	T	A	0.0000
149	S	A	-0.7621
150	T	A	-0.3500
151	G	A	-0.4338
152	D	A	-0.1140
153	V	A	0.6195
154	V	A	0.0000
155	D	A	-0.3770
156	I	A	0.0000
157	S	A	0.0000
158	P	A	0.0000
159	F	A	0.0000
160	Y	A	0.0000
161	N	A	-1.1283
162	G	A	-0.7581
163	T	A	-1.2301
164	N	A	-1.6841
165	R	A	-2.5158
166	N	A	-2.0964
167	A	A	-1.2215
168	S	A	-1.0475
169	Y	A	-0.4071
170	F	A	-0.3957
171	G	A	-0.3392
172	E	A	-0.9849
173	N	A	-1.2668
174	A	A	-1.2318
175	D	A	-2.2711
176	K	A	-1.9778
177	F	A	-0.6473
178	F	A	0.5178
179	I	A	0.7685
180	F	A	0.2357
181	P	A	-1.0812
182	N	A	-2.1174
183	Y	A	-1.0513
184	T	A	-0.7669
185	I	A	0.0000
186	V	A	0.0000
187	S	A	-1.2750
188	D	A	-2.0171
189	F	A	0.0000
190	G	A	-1.6762
191	R	A	-2.7534
192	P	A	-2.0756
193	N	A	-2.0073
194	S	A	-1.6281
195	A	A	-0.6280
196	L	A	0.0046
197	E	A	-1.7069
198	T	A	-1.5159
199	H	A	-1.8335
200	R	A	-2.7314
201	L	A	-1.3422
202	V	A	0.0000
203	A	A	0.0000
204	F	A	0.0000
205	L	A	0.0000
206	E	A	-1.3280
207	R	A	-1.1813
208	A	A	-0.6034
209	D	A	-0.9012
210	S	A	0.0000
211	V	A	0.0000
212	I	A	0.0000
213	S	A	0.0000
214	W	A	0.0000
215	D	A	-1.4186
216	I	A	0.0000
217	Q	A	-2.0644
218	D	A	-2.2021
219	E	A	-2.1835
220	K	A	-2.8901
221	N	A	-2.2394
222	V	A	-0.8905
223	T	A	-0.6477
224	C	A	-0.2412
225	Q	A	-0.4146
226	L	A	0.0000
227	T	A	0.2979
228	F	A	0.0262
229	W	A	0.0523
230	E	A	-0.4503
231	A	A	0.0000
232	S	A	0.0000
233	E	A	-1.5472
234	R	A	-2.2380
235	T	A	0.0000
236	I	A	-0.0513
237	R	A	-0.4089
238	S	A	-0.5574
239	E	A	-2.3821
240	A	A	-2.5563
241	E	A	-3.3369
242	D	A	-3.6151
243	S	A	-2.8071
244	Y	A	-1.9327
245	H	A	-0.5978
246	F	A	0.0000
247	S	A	-0.3950
248	S	A	0.0000
249	A	A	-1.0026
250	K	A	-1.9973
251	M	A	-0.8362
252	T	A	-0.5826
253	A	A	0.0000
254	T	A	0.0000
255	F	A	0.0000
256	L	A	-0.6345
257	S	A	0.0000
258	K	A	-3.1383
259	K	A	-3.1578
260	Q	A	-3.0414
261	E	A	-2.4717
262	V	A	0.0000
263	N	A	-1.2006
264	M	A	-0.4509
265	S	A	-0.6364
266	D	A	0.0000
267	S	A	-1.0069
268	A	A	-0.9459
269	L	A	0.0000
270	D	A	-2.1382
271	C	A	-1.5347
272	V	A	0.0000
273	R	A	-2.2125
274	D	A	-3.2024
275	E	A	-3.1791
276	A	A	0.0000
277	I	A	-1.6685
278	N	A	-2.8965
279	K	A	-2.3795
280	L	A	0.0000
281	Q	A	-2.1616
282	Q	A	-2.3652
283	I	A	0.0000
284	F	A	-1.9377
285	N	A	-2.2712
286	T	A	-1.3759
287	S	A	-1.2962
288	Y	A	0.0000
289	N	A	-2.3191
290	Q	A	-2.4303
291	T	A	-1.8360
292	Y	A	-1.8988
293	E	A	-2.2865
294	K	A	-1.4830
295	Y	A	-0.6827
296	G	A	-0.9821
297	N	A	-1.3260
298	V	A	-0.3193
299	S	A	-0.5342
300	V	A	0.0000
301	F	A	0.0000
302	E	A	-1.0659
303	T	A	0.0000
304	T	A	-0.2491
305	G	A	0.0000
306	G	A	0.0000
307	L	A	0.0000
308	V	A	0.0000
309	V	A	0.0000
310	F	A	0.0000
311	W	A	0.0000
312	Q	A	0.0000
313	G	A	0.0000
314	I	A	0.0000
315	K	A	-1.3672
316	Q	A	-1.9826
317	K	A	-2.0957
318	S	A	-1.1217
319	L	A	-0.2393
320	V	A	0.0000
321	E	A	-1.4620
322	L	A	0.3368
323	E	A	-0.9703
324	R	A	-1.8945
325	L	A	-0.0245
326	A	A	-0.8085
327	N	A	-1.8642
328	R	A	-1.8927
329	S	A	-0.9549
330	S	A	-0.4142
331	L	A	0.1052
332	N	A	-0.9458
333	L	A	0.4876
334	T	A	-0.0928
335	H	A	-1.2241
336	N	A	-1.7642
337	T	A	-1.3715
338	T	A	-1.2406
339	Q	A	-1.5321
340	T	A	-1.0804
341	S	A	-1.2784
342	T	A	-1.5203
343	D	A	-2.6427
344	G	A	-2.2853
345	N	A	-2.8103
346	N	A	-2.8082
347	A	A	-2.0117
348	T	A	-1.5237
349	H	A	-1.5808
350	L	A	-0.8366
351	S	A	-1.1042
352	N	A	-1.7320
353	M	A	-1.1907
354	E	A	-1.9428
355	S	A	-1.1101
356	V	A	-0.5495
357	H	A	-1.1774
358	N	A	-0.5452
359	L	A	-0.0289
360	V	A	0.0000
361	Y	A	0.0446
362	A	A	0.0000
363	Q	A	-0.2782
364	L	A	0.0000
365	Q	A	-0.2006
366	F	A	-0.0821
367	T	A	0.0000
368	Y	A	-0.1201
369	D	A	-0.5596
370	T	A	-0.2894
371	L	A	0.0000
372	R	A	-1.0701
373	G	A	-1.1461
374	Y	A	-0.8566
375	I	A	0.0000
376	N	A	-2.1045
377	R	A	-2.4221
378	L	A	0.0000
379	E	A	-2.5056
380	E	A	-3.3585
381	I	A	-2.3555
382	M	A	0.0000
383	R	A	-3.3839
384	E	A	-2.7876
385	F	A	0.0000
386	N	A	-2.6630
387	S	A	-2.0971
388	Y	A	0.0000
389	K	A	-2.0321
390	Q	A	-2.0654
391	R	A	-1.8429
392	V	A	0.0000
393	K	A	-1.9714
394	Y	A	-1.1309
395	V	A	0.0000
396	E	A	-1.6462
397	D	A	-2.2207
398	K	A	-2.0281
399	V	A	0.0000
400	V	A	-0.2505
401	D	A	-1.8575
402	P	A	-1.1871
403	L	A	0.0000
404	P	A	-0.7342
405	P	A	-0.5623
406	Y	A	-0.0316
407	L	A	0.0000
408	I	A	-0.7577
409	K	A	-2.3922
410	R	A	-2.4766
411	M	A	0.0000
412	K	A	-3.3927
413	Q	A	-3.5599
414	I	A	0.0000
415	E	A	-4.0310
416	D	A	-4.5111
417	K	A	-3.9417
418	I	A	0.0000
419	E	A	-4.4983
420	E	A	-4.3859
421	I	A	0.0000
422	E	A	-4.1040
423	S	A	-3.2453
424	K	A	-3.3730
425	Q	A	0.0000
426	K	A	-3.6101
427	K	A	-2.9912
428	I	A	0.0000
429	E	A	-2.8877
430	N	A	-2.4272
431	E	A	-2.3711
432	I	A	0.0000
433	A	A	-1.9736
434	R	A	-2.2033
435	I	A	0.0000
436	K	A	-2.3477
437	K	A	-2.4449
438	I	A	-0.9041
439	K	A	-1.7550
440	G	A	-2.0806
441	G	A	-1.7523
442	G	A	-1.7022
443	S	A	-1.3926
444	G	A	-1.4054
445	G	A	-1.2800
446	G	A	-1.9999
447	S	A	-2.1618
448	E	A	-3.1555
449	K	A	-3.8161
450	A	A	-3.1394
451	A	A	-3.0723
452	K	A	-4.0338
453	A	A	0.0000
454	E	A	-4.3842
455	E	A	-4.4512
456	A	A	-3.3187
457	A	A	-3.4553
458	R	A	-4.8655
459	K	A	-4.5336
460	M	A	0.0000
461	E	A	-4.1083
462	E	A	-4.7523
463	E	A	-4.0600
464	L	A	0.0000
465	E	A	-4.1981
466	K	A	-3.7999
467	E	A	-2.7897
468	K	A	-2.1759
469	I	A	0.0000
470	V	A	0.0000
471	A	A	0.0000
472	G	A	-0.1782
473	I	A	0.0000
474	T	A	-0.7688
475	A	A	-1.6521
476	D	A	-2.5014
477	S	A	-1.9214
478	V	A	-1.7512
479	E	A	-2.6805
480	E	A	-2.4324
481	A	A	0.0000
482	L	A	-1.1530
483	E	A	-2.6018
484	K	A	-1.8907
485	A	A	0.0000
486	A	A	-0.5963
487	A	A	0.0000
488	V	A	0.0000
489	F	A	-0.5478
490	A	A	-0.7122
491	G	A	0.0000
492	G	A	-1.0577
493	V	A	0.0000
494	K	A	-0.9931
495	I	A	0.0000
496	I	A	0.0000
497	A	A	0.0000
498	I	A	0.0000
499	S	A	0.0000
500	A	A	0.0000
501	R	A	-1.3205
502	V	A	0.0000
503	P	A	-1.5850
504	E	A	-2.2173
505	Y	A	0.0000
506	E	A	-1.8087
507	L	A	-0.8099
508	V	A	0.0000
509	I	A	0.0000
510	E	A	-1.8149
511	L	A	-0.0067
512	L	A	0.0000
513	Q	A	-1.2130
514	P	A	-1.3662
515	L	A	-1.3159
516	K	A	-2.0204
517	K	A	-2.8424
518	K	A	-2.8464
519	G	A	-1.8748
520	A	A	0.0000
521	I	A	-0.7612
522	I	A	0.0000
523	G	A	0.0000
524	A	A	0.0000
525	A	A	0.0000
526	S	A	0.0000
527	I	A	0.0000
528	T	A	-0.4201
529	S	A	-1.0446
530	V	A	-1.7621
531	E	A	-2.3499
532	E	A	-1.9874
533	A	A	0.0000
534	E	A	-2.3972
535	K	A	-2.9428
536	A	A	0.0000
537	I	A	-1.8780
538	K	A	-2.6173
539	A	A	-1.8899
540	G	A	-1.4103
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579	D	C	-1.6311
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669	H	C	-2.2212