Project name: 0605_50a_4

Chain sequence(s)	A: NETIYNTTLKYGDVVGVNTTKYPYRVCSMAQGTDLIRFERNIVCTSMKPINEDLDEGIMVVYKRNIVAHTFKVRVYQKVLTFRRSYAYIHTTYLLGSNTEYVAPPMWEIHHINSHSQCYSSYSRVIAGTVFVAYHRDSYENKTMQLMPDDYSNTHSTRYVTVKDQWHSRGSTWLYRETCNLNCMVTITTARSKYPYHFFATSTGDVVDISPFYNGTNRNASYFGENADKFFIFPNYTIVSDFGRPNSALETHRLVAFLERADSVISWDIQDEKNVTCQLTFWEASERTIRSEAEDSYHFSSAKMTATFLSKKQEVNMSDSALDCVRDEAINKLQQIFNTSYNQTYEKYGNVSVFETTGGLVVFWQGIKQKSLVELERLANRSSLNLTHNTTQTSTDGNNATHLSNMESVHNLVYAQLQFTYDTLRGYINRALAQIAEAWCVDQRRTLEVFKELSKINLEEIMREFNSYKQRVKYVEDKVVDPLPPYLKGLDDLMSGLGGGSEKAAKAEEAARKMEEELEKEKIVAGITADSVEEALEKAAAVFAGGVKIIAISARVPEYELVIELLQPLKKKGAIIGAASITSVEEAEKAIKAGAEFITSPYLDEEIIEYYKAKGIPYIPGVATPTEVKKAMDLGLKILRLYPYSVLGPEFIKAMKTPFPDVKFIPAGGVNLDNIGEVFEAGALAVVVGSALVSGTPEEVKEKAKKFVEKMRGGSHHHHHHHH; C: NETIYNTTLKYGDVVGVNTTKYPYRVCSMAQGTDLIRFERNIVCTSMKPINEDLDEGIMVVYKRNIVAHTFKVRVYQKVLTFRRSYAYIHTTYLLGSNTEYVAPPMWEIHHINSHSQCYSSYSRVIAGTVFVAYHRDSYENKTMQLMPDDYSNTHSTRYVTVKDQWHSRGSTWLYRETCNLNCMVTITTARSKYPYHFFATSTGDVVDISPFYNGTNRNASYFGENADKFFIFPNYTIVSDFGRPNSALETHRLVAFLERADSVISWDIQDEKNVTCQLTFWEASERTIRSEAEDSYHFSSAKMTATFLSKKQEVNMSDSALDCVRDEAINKLQQIFNTSYNQTYEKYGNVSVFETTGGLVVFWQGIKQKSLVELERLANRSSLNLTHNTTQTSTDGNNATHLSNMESVHNLVYAQLQFTYDTLRGYINRALAQIAEAWCVDQRRTLEVFKELSKINLEEIMREFNSYKQRVKYVEDKVVDPLPPYLKGLDDLMSGLGGGSEKAAKAEEAARKMEEELEKEKIVAGITADSVEEALEKAAAVFAGGVKIIAISARVPEYELVIELLQPLKKKGAIIGAASITSVEEAEKAIKAGAEFITSPYLDEEIIEYYKAKGIPYIPGVATPTEVKKAMDLGLKILRLYPYSVLGPEFIKAMKTPFPDVKFIPAGGVNLDNIGEVFEAGALAVVVGSALVSGTPEEVKEKAKKFVEKMRGGSHHHHHHHH; B: NETIYNTTLKYGDVVGVNTTKYPYRVCSMAQGTDLIRFERNIVCTSMKPINEDLDEGIMVVYKRNIVAHTFKVRVYQKVLTFRRSYAYIHTTYLLGSNTEYVAPPMWEIHHINSHSQCYSSYSRVIAGTVFVAYHRDSYENKTMQLMPDDYSNTHSTRYVTVKDQWHSRGSTWLYRETCNLNCMVTITTARSKYPYHFFATSTGDVVDISPFYNGTNRNASYFGENADKFFIFPNYTIVSDFGRPNSALETHRLVAFLERADSVISWDIQDEKNVTCQLTFWEASERTIRSEAEDSYHFSSAKMTATFLSKKQEVNMSDSALDCVRDEAINKLQQIFNTSYNQTYEKYGNVSVFETTGGLVVFWQGIKQKSLVELERLANRSSLNLTHNTTQTSTDGNNATHLSNMESVHNLVYAQLQFTYDTLRGYINRALAQIAEAWCVDQRRTLEVFKELSKINLEEIMREFNSYKQRVKYVEDKVVDPLPPYLKGLDDLMSGLGGGSEKAAKAEEAARKMEEELEKEKIVAGITADSVEEALEKAAAVFAGGVKIIAISARVPEYELVIELLQPLKKKGAIIGAASITSVEEAEKAIKAGAEFITSPYLDEEIIEYYKAKGIPYIPGVATPTEVKKAMDLGLKILRLYPYSVLGPEFIKAMKTPFPDVKFIPAGGVNLDNIGEVFEAGALAVVVGSALVSGTPEEVKEKAKKFVEKMRGGSHHHHHHHH
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                                          (01:02:48)
[INFO]       Main:     Simulation completed successfully.                                          (01:03:59)

• Minimal score value: -4.9185
• Maximal score value: 2.2978
• Average score: -0.8917
• Total score value: -1934.0208

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	N	A	-1.9282
2	E	A	-1.9738
3	T	A	-0.2991
4	I	A	1.5720
5	Y	A	1.6437
6	N	A	0.2762
7	T	A	0.0719
8	T	A	-0.6348
9	L	A	-0.4288
10	K	A	-1.3315
11	Y	A	0.5430
12	G	A	-0.1470
13	D	A	-0.8333
14	V	A	0.3904
15	V	A	1.1967
16	G	A	-0.0379
17	V	A	-0.0606
18	N	A	-0.4529
19	T	A	0.0120
20	T	A	-0.2803
21	K	A	-1.0179
22	Y	A	0.3619
23	P	A	0.2321
24	Y	A	0.8266
25	R	A	0.0221
26	V	A	1.4393
27	C	A	1.3818
28	S	A	0.7695
29	M	A	0.7165
30	A	A	-0.2153
31	Q	A	-1.2673
32	G	A	-1.1221
33	T	A	-0.7226
34	D	A	-0.7303
35	L	A	0.8314
36	I	A	1.8197
37	R	A	0.4016
38	F	A	-0.8539
39	E	A	-1.7092
40	R	A	-2.7613
41	N	A	-1.9349
42	I	A	-0.8841
43	V	A	1.1236
44	C	A	0.8507
45	T	A	0.2854
46	S	A	-0.4259
47	M	A	-0.9366
48	K	A	-2.1619
49	P	A	-1.7272
50	I	A	-1.4806
51	N	A	-2.5833
52	E	A	-3.2331
53	D	A	-3.2871
54	L	A	-1.7768
55	D	A	-1.5058
56	E	A	-0.9772
57	G	A	0.0000
58	I	A	0.0000
59	M	A	0.0000
60	V	A	0.0000
61	V	A	0.0000
62	Y	A	0.0000
63	K	A	-0.7140
64	R	A	-0.5400
65	N	A	0.4838
66	I	A	1.7073
67	V	A	1.9550
68	A	A	0.1607
69	H	A	-0.3001
70	T	A	-0.9655
71	F	A	-1.3040
72	K	A	-1.9280
73	V	A	0.0000
74	R	A	-0.5967
75	V	A	0.0000
76	Y	A	0.0000
77	Q	A	-0.1709
78	K	A	0.0000
79	V	A	0.0000
80	L	A	0.0000
81	T	A	-0.2822
82	F	A	0.0000
83	R	A	0.0000
84	R	A	0.0000
85	S	A	0.0000
86	Y	A	0.7179
87	A	A	0.0000
88	Y	A	1.4976
89	I	A	1.4789
90	H	A	-0.0942
91	T	A	0.4502
92	T	A	0.0000
93	Y	A	0.5998
94	L	A	0.0000
95	L	A	0.0000
96	G	A	-0.3129
97	S	A	-0.3575
98	N	A	-0.4818
99	T	A	-0.1191
100	E	A	-0.0998
101	Y	A	0.4061
102	V	A	0.0000
103	A	A	-0.3697
104	P	A	0.0000
105	P	A	0.1508
106	M	A	0.5721
107	W	A	1.0823
108	E	A	0.0000
109	I	A	0.0000
110	H	A	-0.1300
111	H	A	-0.3160
112	I	A	0.0000
113	N	A	0.0000
114	S	A	-0.7413
115	H	A	-1.5295
116	S	A	0.0000
117	Q	A	-1.0734
118	C	A	0.0000
119	Y	A	-0.9600
120	S	A	0.0000
121	S	A	-0.9171
122	Y	A	0.0000
123	S	A	0.5119
124	R	A	0.9117
125	V	A	2.2780
126	I	A	0.8551
127	A	A	0.1641
128	G	A	0.4913
129	T	A	1.1234
130	V	A	2.2978
131	F	A	0.0000
132	V	A	0.9157
133	A	A	0.0000
134	Y	A	-0.6493
135	H	A	-1.1305
136	R	A	-1.5257
137	D	A	-0.8125
138	S	A	-1.0282
139	Y	A	-0.2949
140	E	A	-2.4345
141	N	A	-2.5597
142	K	A	-2.6716
143	T	A	-1.5477
144	M	A	-0.8206
145	Q	A	-1.2918
146	L	A	0.0000
147	M	A	-1.2502
148	P	A	-1.5165
149	D	A	-1.7346
150	D	A	-1.9940
151	Y	A	-0.3110
152	S	A	-1.0990
153	N	A	-1.5621
154	T	A	-1.1449
155	H	A	-1.3924
156	S	A	0.0000
157	T	A	-0.8421
158	R	A	-0.9622
159	Y	A	-0.9761
160	V	A	0.0000
161	T	A	0.0000
162	V	A	-1.3612
163	K	A	-2.8350
164	D	A	-2.9507
165	Q	A	-2.3796
166	W	A	-1.2602
167	H	A	0.0000
168	S	A	-0.6214
169	R	A	-0.3208
170	G	A	-0.1118
171	S	A	0.3924
172	T	A	1.0625
173	W	A	2.0006
174	L	A	1.3748
175	Y	A	0.5499
176	R	A	-0.2824
177	E	A	-0.4514
178	T	A	0.0000
179	C	A	0.0000
180	N	A	0.0000
181	L	A	0.0000
182	N	A	-0.5759
183	C	A	0.0000
184	M	A	-0.0186
185	V	A	0.0000
186	T	A	0.0000
187	I	A	-0.4293
188	T	A	0.0000
189	T	A	-1.2498
190	A	A	0.0000
191	R	A	-1.9666
192	S	A	0.0000
193	K	A	-1.1365
194	Y	A	0.1488
195	P	A	-0.1797
196	Y	A	0.0000
197	H	A	-0.2876
198	F	A	0.3944
199	F	A	0.0000
200	A	A	-0.2929
201	T	A	0.0000
202	S	A	-0.7039
203	T	A	-0.2847
204	G	A	-0.3641
205	D	A	0.0423
206	V	A	0.8426
207	V	A	0.0000
208	D	A	-0.4656
209	I	A	0.0000
210	S	A	0.0000
211	P	A	0.0000
212	F	A	0.0000
213	Y	A	0.0000
214	N	A	-1.4839
215	G	A	-0.8949
216	T	A	-1.2946
217	N	A	-1.7410
218	R	A	-2.5623
219	N	A	-2.0985
220	A	A	-1.1597
221	S	A	-1.0420
222	Y	A	-0.4681
223	F	A	-0.6562
224	G	A	-0.8926
225	E	A	-1.4422
226	N	A	-1.9947
227	A	A	-1.4295
228	D	A	-2.2954
229	K	A	-1.8047
230	F	A	-0.6295
231	F	A	0.6529
232	I	A	0.7185
233	F	A	0.2173
234	P	A	-1.1007
235	N	A	-2.1103
236	Y	A	-1.0535
237	T	A	-0.7568
238	I	A	0.0000
239	V	A	0.0000
240	S	A	-1.4789
241	D	A	-2.5511
242	F	A	0.0000
243	G	A	-2.0054
244	R	A	-2.9698
245	P	A	-2.2151
246	N	A	-2.0111
247	S	A	-1.7327
248	A	A	-0.5797
249	L	A	0.0228
250	E	A	-1.7349
251	T	A	-1.5151
252	H	A	-1.8643
253	R	A	-2.8059
254	L	A	-1.4756
255	V	A	0.0000
256	A	A	0.0000
257	F	A	0.0000
258	L	A	0.0000
259	E	A	-1.1532
260	R	A	-1.0682
261	A	A	-0.5524
262	D	A	-0.8884
263	S	A	0.0000
264	V	A	0.0000
265	I	A	0.0000
266	S	A	0.0000
267	W	A	0.0000
268	D	A	-1.5657
269	I	A	0.0000
270	Q	A	-2.6288
271	D	A	-2.6952
272	E	A	-2.4155
273	K	A	-2.9641
274	N	A	-2.3794
275	V	A	-1.0112
276	T	A	-0.5988
277	C	A	-0.3877
278	Q	A	-0.4278
279	L	A	0.0000
280	T	A	0.2932
281	F	A	0.0936
282	W	A	-0.0367
283	E	A	-0.6602
284	A	A	-0.6095
285	S	A	0.0000
286	E	A	-1.4592
287	R	A	-2.1477
288	T	A	0.0000
289	I	A	-0.2943
290	R	A	-0.8555
291	S	A	-1.2797
292	E	A	-2.8609
293	A	A	-2.4369
294	E	A	-3.2236
295	D	A	-3.3156
296	S	A	-2.3214
297	Y	A	-1.5867
298	H	A	-0.6003
299	F	A	0.0000
300	S	A	-0.3686
301	S	A	0.0000
302	A	A	-0.9731
303	K	A	-1.9770
304	M	A	-0.9307
305	T	A	-0.5660
306	A	A	0.0000
307	T	A	0.0000
308	F	A	0.0000
309	L	A	-0.3694
310	S	A	0.0000
311	K	A	-1.8779
312	K	A	-2.5062
313	Q	A	-2.4276
314	E	A	-2.1938
315	V	A	0.0000
316	N	A	-1.7378
317	M	A	-0.7662
318	S	A	-0.8769
319	D	A	-1.1303
320	S	A	-1.0989
321	A	A	-1.0307
322	L	A	0.0000
323	D	A	-1.8250
324	C	A	-1.2545
325	V	A	0.0000
326	R	A	-2.0065
327	D	A	-2.9447
328	E	A	-2.7244
329	A	A	0.0000
330	I	A	-1.4497
331	N	A	-2.5755
332	K	A	-1.9756
333	L	A	0.0000
334	Q	A	-1.8686
335	Q	A	-2.0849
336	I	A	-1.1948
337	F	A	-1.6992
338	N	A	-2.0748
339	T	A	-1.1496
340	S	A	-1.0630
341	Y	A	0.0000
342	N	A	-2.2285
343	Q	A	-2.4020
344	T	A	-1.7843
345	Y	A	-1.7179
346	E	A	-2.1237
347	K	A	-1.3922
348	Y	A	-0.6421
349	G	A	-1.0155
350	N	A	-1.3558
351	V	A	-0.3680
352	S	A	-0.6155
353	V	A	0.0000
354	F	A	0.0000
355	E	A	0.0000
356	T	A	0.0000
357	T	A	0.1262
358	G	A	0.0000
359	G	A	0.0000
360	L	A	0.0000
361	V	A	0.0000
362	V	A	0.0000
363	F	A	0.0000
364	W	A	0.0000
365	Q	A	0.0000
366	G	A	0.0000
367	I	A	0.0000
368	K	A	-1.0492
369	Q	A	-1.8192
370	K	A	-2.0951
371	S	A	-1.1265
372	L	A	-0.3822
373	V	A	-0.8164
374	E	A	-1.5889
375	L	A	0.2089
376	E	A	-1.1366
377	R	A	-2.0571
378	L	A	-0.2034
379	A	A	-0.8208
380	N	A	-2.0516
381	R	A	-1.9673
382	S	A	-1.0310
383	S	A	-0.4774
384	L	A	0.2564
385	N	A	-0.7147
386	L	A	0.5326
387	T	A	-0.0466
388	H	A	-1.2523
389	N	A	-1.8362
390	T	A	-1.4426
391	T	A	-1.3419
392	Q	A	-1.5629
393	T	A	-1.1971
394	S	A	-1.4085
395	T	A	-1.8241
396	D	A	-2.7791
397	G	A	-2.4588
398	N	A	-3.0528
399	N	A	-2.9093
400	A	A	-2.2279
401	T	A	-1.6843
402	H	A	-1.6928
403	L	A	0.0000
404	S	A	-1.0407
405	N	A	-1.6740
406	M	A	-0.9436
407	E	A	-1.7054
408	S	A	0.0000
409	V	A	0.1839
410	H	A	-0.8754
411	N	A	-0.5082
412	L	A	0.0869
413	V	A	0.0000
414	Y	A	0.2870
415	A	A	0.0000
416	Q	A	-0.1827
417	L	A	0.0000
418	Q	A	-0.1365
419	F	A	-0.0408
420	T	A	0.0000
421	Y	A	0.0071
422	D	A	-0.4874
423	T	A	-0.1772
424	L	A	0.0000
425	R	A	-0.9954
426	G	A	-0.8576
427	Y	A	-0.6637
428	I	A	0.0000
429	N	A	-1.6504
430	R	A	-1.6848
431	A	A	-1.1765
432	L	A	-0.6701
433	A	A	-1.0292
434	Q	A	-1.4814
435	I	A	-0.3486
436	A	A	-0.1714
437	E	A	-0.3335
438	A	A	-0.2509
439	W	A	0.0117
440	C	A	0.2097
441	V	A	0.5154
442	D	A	0.0000
443	Q	A	-0.8002
444	R	A	-1.5372
445	R	A	-1.2692
446	T	A	0.0000
447	L	A	-1.8162
448	E	A	-2.3065
449	V	A	0.0000
450	F	A	0.0000
451	K	A	-2.5350
452	E	A	-2.7744
453	L	A	-1.9859
454	S	A	-2.0513
455	K	A	-2.9248
456	I	A	0.0000
457	N	A	-2.9349
458	L	A	-2.8947
459	E	A	-3.8367
460	E	A	-4.1035
461	I	A	-2.6779
462	M	A	-2.6651
463	R	A	-4.1238
464	E	A	-3.8000
465	F	A	0.0000
466	N	A	-2.8686
467	S	A	-2.4354
468	Y	A	-2.2606
469	K	A	-2.7137
470	Q	A	-2.4627
471	R	A	-1.9740
472	V	A	0.0000
473	K	A	-2.0970
474	Y	A	-1.1291
475	V	A	0.0000
476	E	A	-1.1849
477	D	A	-1.4799
478	K	A	-1.2936
479	V	A	-0.4241
480	V	A	0.1854
481	D	A	-1.5376
482	P	A	-0.8463
483	L	A	-0.0504
484	P	A	0.0792
485	P	A	0.4865
486	Y	A	1.2588
487	L	A	0.0000
488	K	A	-0.2616
489	G	A	-0.6556
490	L	A	-0.0286
491	D	A	-0.9828
492	D	A	-2.1936
493	L	A	-1.2750
494	M	A	-0.2559
495	S	A	-0.9042
496	G	A	-1.2585
497	L	A	-0.3990
498	G	A	-0.4551
499	G	A	-1.0876
500	G	A	-1.5180
501	S	A	-1.7193
502	E	A	-3.0259
503	K	A	-3.1050
504	A	A	-2.5264
505	A	A	-2.8220
506	K	A	-3.7893
507	A	A	0.0000
508	E	A	-4.3814
509	E	A	-4.4111
510	A	A	-3.2641
511	A	A	-3.4056
512	R	A	-4.7941
513	K	A	-4.4497
514	M	A	0.0000
515	E	A	-4.0028
516	E	A	-4.4859
517	E	A	-3.8893
518	L	A	0.0000
519	E	A	-4.0762
520	K	A	-3.6521
521	E	A	-2.6562
522	K	A	-2.2161
523	I	A	0.0000
524	V	A	0.0000
525	A	A	0.0000
526	G	A	-0.1599
527	I	A	0.0000
528	T	A	-0.7468
529	A	A	-1.6671
530	D	A	-2.5453
531	S	A	-2.1962
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